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 1itb_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 P HA 0.014 nan 4.420 nan 0.000 0.221 2 P C -0.522 176.789 177.300 0.019 0.000 1.150 2 P CA 0.299 63.404 63.100 0.007 0.000 0.800 2 P CB 0.635 32.330 31.700 -0.009 0.000 0.787 3 V N -1.743 118.193 119.914 0.037 0.000 2.876 3 V HA 0.230 nan 4.120 nan 0.000 0.312 3 V C -1.398 174.760 176.094 0.107 0.000 1.085 3 V CA -2.105 60.236 62.300 0.068 0.000 0.945 3 V CB 2.482 34.341 31.823 0.061 0.000 1.017 3 V HN -0.758 7.427 8.190 0.037 0.027 0.428 4 R N 5.866 126.465 120.500 0.164 0.000 2.234 4 R HA 0.230 nan 4.340 nan 0.000 0.324 4 R C -1.354 175.158 176.300 0.353 0.000 1.054 4 R CA -0.771 55.464 56.100 0.225 0.000 0.912 4 R CB 0.697 31.111 30.300 0.189 0.000 1.030 4 R HN 0.496 8.871 8.270 0.174 0.000 0.455 5 S N 4.572 120.428 115.700 0.260 0.000 2.541 5 S HA 0.772 nan 4.470 nan 0.000 0.280 5 S C -1.292 173.434 174.600 0.210 0.000 1.112 5 S CA -0.616 57.713 58.200 0.215 0.000 0.925 5 S CB 2.578 65.867 63.200 0.148 0.000 1.067 5 S HN 0.170 8.597 8.310 0.195 0.000 0.479 6 L N 2.119 123.460 121.223 0.197 0.000 2.409 6 L HA 0.333 nan 4.340 nan 0.000 0.262 6 L C -1.935 175.052 176.870 0.195 0.000 0.992 6 L CA -1.023 53.943 54.840 0.211 0.000 0.817 6 L CB 4.187 46.423 42.059 0.295 0.000 1.350 6 L HN 0.454 8.768 8.230 0.141 0.000 0.411 7 N N 1.501 120.319 118.700 0.196 0.000 2.419 7 N HA 0.490 nan 4.740 nan 0.000 0.264 7 N C -0.834 174.808 175.510 0.219 0.000 1.031 7 N CA -0.254 52.895 53.050 0.166 0.000 0.951 7 N CB 0.654 39.209 38.487 0.112 0.000 1.101 7 N HN 0.121 8.613 8.380 0.188 0.000 0.488 8 C N 0.168 119.574 119.300 0.176 0.000 3.108 8 C HA 0.976 nan 4.460 nan 0.000 0.321 8 C C 0.478 175.536 174.990 0.113 0.000 1.357 8 C CA -2.219 56.864 59.018 0.109 0.000 1.562 8 C CB 4.059 31.825 27.740 0.044 0.000 2.003 8 C HN 0.141 8.476 8.230 0.175 0.000 0.460 9 T N -2.628 111.960 114.554 0.057 0.000 3.019 9 T HA 0.124 nan 4.350 nan 0.000 0.247 9 T C -0.782 174.007 174.700 0.149 0.000 0.992 9 T CA -0.309 61.842 62.100 0.086 0.000 1.036 9 T CB 1.762 70.644 68.868 0.023 0.000 1.063 9 T HN 0.401 8.624 8.240 -0.029 0.000 0.476 10 L N -0.092 121.177 121.223 0.076 0.000 2.149 10 L HA -0.419 nan 4.340 nan 0.000 0.464 10 L C -1.762 175.200 176.870 0.154 0.000 1.003 10 L CA 0.505 55.403 54.840 0.096 0.000 1.247 10 L CB -0.335 41.722 42.059 -0.003 0.000 1.117 10 L HN -0.165 8.070 8.230 0.008 0.000 0.567 11 R N 0.447 121.059 120.500 0.188 0.000 2.621 11 R HA 0.632 nan 4.340 nan 0.000 0.284 11 R C -1.411 174.987 176.300 0.164 0.000 0.998 11 R CA -1.335 54.852 56.100 0.145 0.000 0.895 11 R CB 3.840 34.181 30.300 0.069 0.000 1.195 11 R HN -0.221 8.167 8.270 0.196 0.000 0.450 12 D N 2.194 122.604 120.400 0.015 0.000 2.393 12 D HA 0.136 nan 4.640 nan 0.000 0.246 12 D C 1.668 177.840 176.300 -0.213 0.000 1.275 12 D CA -0.739 53.057 54.000 -0.340 0.000 0.979 12 D CB 0.527 41.006 40.800 -0.536 0.000 1.101 12 D HN 0.303 8.682 8.370 0.014 0.000 0.505 13 S N -2.833 112.700 115.700 -0.279 0.000 2.515 13 S HA -0.197 nan 4.470 nan 0.000 0.231 13 S C 1.117 175.667 174.600 -0.082 0.000 0.987 13 S CA 2.542 60.657 58.200 -0.143 0.000 0.936 13 S CB 0.027 63.138 63.200 -0.148 0.000 0.766 13 S HN -0.131 7.911 8.310 -0.446 0.000 0.528 14 Q N -0.297 119.449 119.800 -0.089 0.000 2.320 14 Q HA 0.213 nan 4.340 nan 0.000 0.201 14 Q C -1.040 175.011 176.000 0.085 0.000 0.910 14 Q CA -0.784 55.016 55.803 -0.005 0.000 0.946 14 Q CB -0.287 28.442 28.738 -0.016 0.000 1.062 14 Q HN -0.632 7.664 8.270 -0.155 -0.118 0.503 15 Q N -5.982 113.833 119.800 0.024 0.000 2.385 15 Q HA -0.468 nan 4.340 nan 0.000 0.215 15 Q C -0.748 175.262 176.000 0.016 0.000 0.671 15 Q CA 1.421 57.270 55.803 0.075 0.000 1.335 15 Q CB -1.970 26.869 28.738 0.168 0.000 1.425 15 Q HN -0.357 7.733 8.270 -0.029 0.163 0.781 16 K N 0.142 120.415 120.400 -0.212 0.000 2.322 16 K HA 0.023 nan 4.320 nan 0.000 0.283 16 K C -0.564 175.977 176.600 -0.098 0.000 1.042 16 K CA 0.360 56.443 56.287 -0.340 0.000 0.958 16 K CB 0.606 32.834 32.500 -0.453 0.000 0.984 16 K HN -0.309 8.052 8.250 -0.195 -0.227 0.473 17 S N 2.391 118.060 115.700 -0.052 0.000 2.707 17 S HA 0.706 nan 4.470 nan 0.000 0.276 17 S C -1.044 173.569 174.600 0.022 0.000 1.179 17 S CA -0.443 57.764 58.200 0.012 0.000 0.992 17 S CB 1.132 64.341 63.200 0.015 0.000 1.030 17 S HN 0.292 8.559 8.310 -0.072 0.000 0.554 18 L N -1.280 119.972 121.223 0.048 0.000 2.346 18 L HA 0.918 nan 4.340 nan 0.000 0.274 18 L C -1.270 175.600 176.870 0.001 0.000 1.007 18 L CA -0.900 53.972 54.840 0.053 0.000 0.818 18 L CB 1.810 43.943 42.059 0.122 0.000 1.284 18 L HN 0.147 8.407 8.230 0.050 0.000 0.424 19 V N -4.051 115.860 119.914 -0.005 0.000 3.182 19 V HA 0.738 nan 4.120 nan 0.000 0.308 19 V C -1.842 174.233 176.094 -0.032 0.000 1.240 19 V CA -2.705 59.573 62.300 -0.037 0.000 1.063 19 V CB 3.885 35.692 31.823 -0.027 0.000 1.076 19 V HN 0.949 9.047 8.190 0.016 0.102 0.446 20 M N -0.058 119.512 119.600 -0.051 0.000 2.185 20 M HA 0.177 nan 4.480 nan 0.000 0.357 20 M C -0.161 176.128 176.300 -0.019 0.000 1.260 20 M CA -0.038 55.237 55.300 -0.041 0.000 1.124 20 M CB 1.112 33.672 32.600 -0.067 0.000 1.600 20 M HN 0.381 8.632 8.290 -0.065 0.000 0.467 21 S N 7.087 122.788 115.700 0.001 0.000 2.497 21 S HA 0.145 nan 4.470 nan 0.000 0.193 21 S C -0.850 173.756 174.600 0.011 0.000 1.360 21 S CA -1.215 56.992 58.200 0.012 0.000 1.204 21 S CB -0.374 62.845 63.200 0.031 0.000 1.171 21 S HN 0.340 8.656 8.310 0.010 0.000 0.502 22 G N 2.295 111.088 108.800 -0.010 0.000 3.429 22 G HA2 -0.345 nan 3.960 nan 0.000 0.605 22 G HA3 -0.345 nan 3.960 nan 0.000 0.605 22 G C -2.557 172.324 174.900 -0.031 0.000 0.973 22 G CA -0.969 44.119 45.100 -0.020 0.000 0.774 22 G HN -0.674 7.545 8.290 -0.020 0.058 0.422 23 P HA -0.253 nan 4.420 nan 0.000 0.255 23 P C -1.298 175.886 177.300 -0.192 0.000 1.132 23 P CA 1.411 64.386 63.100 -0.209 0.000 0.766 23 P CB -0.129 31.374 31.700 -0.327 0.000 0.715 24 Y N -3.733 116.569 120.300 0.004 0.000 4.851 24 Y HA -0.347 nan 4.550 nan 0.000 0.290 24 Y C -1.536 174.380 175.900 0.027 0.000 0.804 24 Y CA 0.187 58.297 58.100 0.018 0.000 1.623 24 Y CB -1.133 37.338 38.460 0.019 0.000 0.992 24 Y HN 0.513 8.799 8.280 0.011 0.000 0.486 25 E N -2.548 117.747 120.200 0.158 0.000 2.375 25 E HA 0.315 nan 4.350 nan 0.000 0.280 25 E C -2.757 173.889 176.600 0.076 0.000 0.972 25 E CA -0.784 55.684 56.400 0.113 0.000 0.782 25 E CB 3.657 33.416 29.700 0.098 0.000 1.229 25 E HN -0.807 7.619 8.360 0.110 0.000 0.439 26 L N 1.859 123.131 121.223 0.082 0.000 2.333 26 L HA 0.814 nan 4.340 nan 0.000 0.263 26 L C -1.837 175.081 176.870 0.079 0.000 1.014 26 L CA -1.650 53.230 54.840 0.067 0.000 0.820 26 L CB 3.886 45.992 42.059 0.079 0.000 1.352 26 L HN 0.435 8.725 8.230 0.100 0.000 0.421 27 K N -1.571 118.867 120.400 0.064 0.000 2.532 27 K HA 0.771 nan 4.320 nan 0.000 0.265 27 K C -2.495 174.138 176.600 0.056 0.000 0.948 27 K CA -1.458 54.871 56.287 0.070 0.000 0.842 27 K CB 4.224 36.757 32.500 0.054 0.000 1.392 27 K HN 0.943 9.220 8.250 0.046 0.000 0.436 28 A N 1.188 124.041 122.820 0.055 0.000 2.318 28 A HA 1.005 nan 4.320 nan 0.000 0.324 28 A C -2.588 174.978 177.584 -0.029 0.000 1.170 28 A CA -1.476 50.573 52.037 0.019 0.000 0.810 28 A CB 1.787 20.805 19.000 0.030 0.000 1.198 28 A HN 0.269 8.463 8.150 0.074 0.000 0.484 29 L N -3.340 117.843 121.223 -0.067 0.000 2.671 29 L HA 0.808 nan 4.340 nan 0.000 0.259 29 L C -1.920 174.879 176.870 -0.118 0.000 1.021 29 L CA -1.192 53.595 54.840 -0.087 0.000 0.871 29 L CB 3.262 45.319 42.059 -0.003 0.000 1.472 29 L HN 0.299 8.497 8.230 -0.053 0.000 0.410 30 H N -0.955 118.123 119.070 0.014 0.000 2.620 30 H HA 0.215 nan 4.556 nan 0.000 0.313 30 H C -0.483 174.850 175.328 0.008 0.000 1.075 30 H CA 0.289 56.343 56.048 0.009 0.000 1.397 30 H CB 0.782 30.547 29.762 0.005 0.000 1.446 30 H HN 0.236 8.888 8.280 0.092 -0.317 0.493 31 L N 4.404 125.694 121.223 0.112 0.000 2.307 31 L HA 0.083 nan 4.340 nan 0.000 0.282 31 L C -0.287 176.615 176.870 0.053 0.000 1.051 31 L CA -0.969 53.909 54.840 0.063 0.000 0.804 31 L CB 0.979 43.059 42.059 0.035 0.000 1.197 31 L HN 0.291 8.586 8.230 0.108 0.000 0.431 32 Q N 3.031 122.853 119.800 0.036 0.000 2.340 32 Q HA 0.030 nan 4.340 nan 0.000 0.249 32 Q C 1.885 177.895 176.000 0.017 0.000 0.957 32 Q CA -0.047 55.770 55.803 0.023 0.000 0.882 32 Q CB 1.377 30.125 28.738 0.016 0.000 1.235 32 Q HN 0.330 8.619 8.270 0.033 0.000 0.439 33 G N 1.265 110.073 108.800 0.013 0.000 2.659 33 G HA2 -0.277 nan 3.960 nan 0.000 0.219 33 G HA3 -0.277 nan 3.960 nan 0.000 0.219 33 G C -0.088 174.817 174.900 0.007 0.000 1.105 33 G CA 1.828 46.934 45.100 0.010 0.000 0.727 33 G HN 0.496 8.793 8.290 0.011 0.000 0.583 34 Q N -1.718 118.086 119.800 0.006 0.000 2.387 34 Q HA 0.090 nan 4.340 nan 0.000 0.212 34 Q C 1.665 177.666 176.000 0.001 0.000 0.925 34 Q CA 1.272 57.076 55.803 0.003 0.000 0.901 34 Q CB 0.607 29.346 28.738 0.002 0.000 1.020 34 Q HN -0.114 8.064 8.270 0.007 0.096 0.545 35 D N 1.804 122.206 120.400 0.003 0.000 2.324 35 D HA 0.013 nan 4.640 nan 0.000 0.235 35 D C 1.513 177.811 176.300 -0.002 0.000 1.095 35 D CA 1.457 55.457 54.000 -0.000 0.000 0.871 35 D CB -0.424 40.378 40.800 0.002 0.000 0.906 35 D HN -0.339 8.034 8.370 0.006 0.000 0.522 36 M N -0.867 118.733 119.600 0.001 0.000 2.426 36 M HA -0.291 nan 4.480 nan 0.000 0.261 36 M C 1.506 177.800 176.300 -0.010 0.000 1.068 36 M CA 2.099 57.399 55.300 0.000 0.000 1.066 36 M CB -0.944 31.659 32.600 0.005 0.000 1.399 36 M HN -0.145 8.057 8.290 0.003 0.090 0.449 37 E N -2.895 117.296 120.200 -0.014 0.000 2.476 37 E HA -0.068 nan 4.350 nan 0.000 0.191 37 E C 0.943 177.522 176.600 -0.035 0.000 1.064 37 E CA 0.497 56.883 56.400 -0.024 0.000 0.866 37 E CB -1.140 28.548 29.700 -0.020 0.000 0.952 37 E HN 0.016 8.311 8.360 -0.011 0.058 0.492 38 Q N -3.621 116.160 119.800 -0.032 0.000 2.424 38 Q HA 0.058 nan 4.340 nan 0.000 0.204 38 Q C -0.330 175.635 176.000 -0.057 0.000 0.933 38 Q CA 0.066 55.845 55.803 -0.040 0.000 0.929 38 Q CB 1.078 29.800 28.738 -0.026 0.000 1.037 38 Q HN -0.244 7.828 8.270 -0.023 0.184 0.511 39 Q N -2.442 117.323 119.800 -0.057 0.000 2.327 39 Q HA 0.086 nan 4.340 nan 0.000 0.254 39 Q C 0.475 176.387 176.000 -0.145 0.000 0.952 39 Q CA -0.796 54.959 55.803 -0.080 0.000 0.884 39 Q CB 0.618 29.327 28.738 -0.048 0.000 1.224 39 Q HN -0.833 7.356 8.270 -0.044 0.054 0.422 40 V N -2.808 116.966 119.914 -0.233 0.000 2.508 40 V HA 0.125 nan 4.120 nan 0.000 0.281 40 V C -0.709 175.050 176.094 -0.558 0.000 1.041 40 V CA -0.318 61.728 62.300 -0.424 0.000 1.016 40 V CB -0.188 31.277 31.823 -0.596 0.000 0.984 40 V HN -0.338 7.735 8.190 -0.195 0.000 0.478 41 V N 5.743 125.400 119.914 -0.428 0.000 2.432 41 V HA 0.311 nan 4.120 nan 0.000 0.275 41 V C -0.492 175.341 176.094 -0.435 0.000 1.043 41 V CA -0.432 61.682 62.300 -0.311 0.000 0.925 41 V CB -0.303 31.432 31.823 -0.146 0.000 0.985 41 V HN 0.046 8.031 8.190 -0.343 0.000 0.466 42 F N 7.323 127.212 119.950 -0.102 0.000 2.408 42 F HA 0.550 nan 4.527 nan 0.000 0.325 42 F C -0.594 175.150 175.800 -0.092 0.000 1.082 42 F CA -1.716 56.201 58.000 -0.138 0.000 1.032 42 F CB 2.499 41.391 39.000 -0.180 0.000 1.259 42 F HN 0.835 9.133 8.300 -0.003 0.000 0.503 43 S N 0.065 115.840 115.700 0.125 0.000 2.532 43 S HA 0.328 nan 4.470 nan 0.000 0.256 43 S C -1.364 173.280 174.600 0.074 0.000 1.298 43 S CA -1.288 56.961 58.200 0.081 0.000 1.166 43 S CB 0.390 63.621 63.200 0.052 0.000 1.022 43 S HN 0.686 9.075 8.310 0.133 0.000 0.480 44 M N 8.228 127.854 119.600 0.043 0.000 2.193 44 M HA 0.155 nan 4.480 nan 0.000 0.342 44 M C -1.760 174.451 176.300 -0.147 0.000 1.413 44 M CA -0.485 54.774 55.300 -0.068 0.000 1.191 44 M CB 1.033 33.559 32.600 -0.123 0.000 1.633 44 M HN 0.592 8.930 8.290 0.080 0.000 0.458 45 S N 7.008 122.665 115.700 -0.071 0.000 2.541 45 S HA 0.507 nan 4.470 nan 0.000 0.283 45 S C -0.777 173.722 174.600 -0.169 0.000 1.196 45 S CA -0.669 57.511 58.200 -0.033 0.000 1.062 45 S CB 1.402 64.666 63.200 0.108 0.000 1.009 45 S HN 0.483 8.809 8.310 0.027 0.000 0.502 46 F N 4.636 124.650 119.950 0.106 0.000 2.377 46 F HA 0.117 nan 4.527 nan 0.000 0.360 46 F C -0.913 174.930 175.800 0.072 0.000 1.147 46 F CA 0.072 58.127 58.000 0.091 0.000 1.170 46 F CB -0.902 38.139 39.000 0.070 0.000 1.339 46 F HN 0.498 8.988 8.300 0.317 0.000 0.552 47 V N -0.553 119.462 119.914 0.169 0.000 2.863 47 V HA 0.404 nan 4.120 nan 0.000 0.307 47 V C -0.673 175.489 176.094 0.115 0.000 1.061 47 V CA -2.850 59.521 62.300 0.118 0.000 1.024 47 V CB 1.246 33.123 31.823 0.089 0.000 1.049 47 V HN -0.513 7.757 8.190 0.134 0.000 0.471 48 Q N 1.114 120.960 119.800 0.077 0.000 2.256 48 Q HA 0.330 nan 4.340 nan 0.000 0.254 48 Q C -0.505 175.522 176.000 0.045 0.000 0.916 48 Q CA -0.720 55.119 55.803 0.061 0.000 0.932 48 Q CB 0.828 29.591 28.738 0.042 0.000 1.207 48 Q HN 0.513 8.713 8.270 0.060 0.106 0.426 49 G N 2.168 110.993 108.800 0.043 0.000 3.000 49 G HA2 0.154 nan 3.960 nan 0.000 0.170 49 G HA3 0.154 nan 3.960 nan 0.000 0.170 49 G C -1.622 173.291 174.900 0.021 0.000 1.160 49 G CA 0.134 45.249 45.100 0.025 0.000 0.945 49 G HN -0.458 8.014 8.290 0.053 -0.150 0.593 50 E N 1.275 121.484 120.200 0.015 0.000 1.856 50 E HA 0.017 nan 4.350 nan 0.000 0.263 50 E C -0.730 175.886 176.600 0.025 0.000 1.137 50 E CA -1.119 55.289 56.400 0.014 0.000 1.007 50 E CB -1.681 28.021 29.700 0.003 0.000 1.117 50 E HN 0.287 8.653 8.360 0.011 0.000 0.438 51 E N 4.867 125.085 120.200 0.030 0.000 1.939 51 E HA -0.105 nan 4.350 nan 0.000 0.259 51 E C -0.203 176.413 176.600 0.027 0.000 1.259 51 E CA 0.982 57.404 56.400 0.036 0.000 0.971 51 E CB -0.397 29.326 29.700 0.038 0.000 1.055 51 E HN -0.196 8.180 8.360 0.027 0.000 0.420 52 S N 5.487 121.205 115.700 0.029 0.000 2.631 52 S HA -0.095 nan 4.470 nan 0.000 0.217 52 S C 0.429 175.043 174.600 0.024 0.000 0.958 52 S CA -0.287 57.928 58.200 0.024 0.000 0.920 52 S CB 0.200 63.415 63.200 0.025 0.000 0.776 52 S HN 0.217 8.548 8.310 0.035 0.000 0.517 53 N N 0.904 119.621 118.700 0.027 0.000 1.710 53 N HA -0.338 nan 4.740 nan 0.000 0.213 53 N C -0.626 174.900 175.510 0.027 0.000 1.023 53 N CA 2.762 55.827 53.050 0.024 0.000 4.075 53 N CB -1.588 36.910 38.487 0.017 0.000 0.686 53 N HN 0.135 8.459 8.380 0.031 0.075 0.276 54 D N -1.247 119.169 120.400 0.027 0.000 2.340 54 D HA 0.018 nan 4.640 nan 0.000 0.220 54 D C -1.095 175.224 176.300 0.031 0.000 1.039 54 D CA 1.178 55.194 54.000 0.026 0.000 0.866 54 D CB 0.530 41.344 40.800 0.024 0.000 0.913 54 D HN -0.124 8.180 8.370 0.025 0.081 0.523 55 K N -2.847 117.576 120.400 0.038 0.000 2.508 55 K HA 0.300 nan 4.320 nan 0.000 0.260 55 K C -2.102 174.536 176.600 0.062 0.000 0.949 55 K CA -1.346 54.968 56.287 0.044 0.000 0.834 55 K CB 3.717 36.244 32.500 0.045 0.000 1.365 55 K HN -0.761 7.499 8.250 0.038 0.012 0.437 56 I N 0.711 121.329 120.570 0.080 0.000 2.531 56 I HA 0.294 nan 4.170 nan 0.000 0.283 56 I C -2.339 173.865 176.117 0.145 0.000 1.083 56 I CA -3.603 57.776 61.300 0.131 0.000 1.071 56 I CB 3.101 41.214 38.000 0.189 0.000 1.210 56 I HN -0.228 8.020 8.210 0.064 0.000 0.450 57 P HA 0.245 nan 4.420 nan 0.000 0.265 57 P C -1.554 175.836 177.300 0.150 0.000 1.193 57 P CA -0.040 63.141 63.100 0.134 0.000 0.765 57 P CB -0.360 31.402 31.700 0.103 0.000 0.823 58 V N -4.774 115.239 119.914 0.164 0.000 3.181 58 V HA 0.809 nan 4.120 nan 0.000 0.308 58 V C -2.356 173.864 176.094 0.210 0.000 1.214 58 V CA -2.635 59.733 62.300 0.112 0.000 1.053 58 V CB 4.590 36.439 31.823 0.043 0.000 1.069 58 V HN 0.703 9.018 8.190 0.207 0.000 0.441 59 A N -0.840 122.083 122.820 0.171 0.000 2.343 59 A HA 0.936 nan 4.320 nan 0.000 0.316 59 A C -2.214 175.518 177.584 0.247 0.000 1.104 59 A CA -1.637 50.578 52.037 0.298 0.000 0.768 59 A CB 2.620 21.769 19.000 0.247 0.000 1.213 59 A HN 0.365 8.555 8.150 0.067 0.000 0.456 60 L N 4.002 125.354 121.223 0.216 0.000 2.294 60 L HA 0.520 nan 4.340 nan 0.000 0.283 60 L C -1.328 175.449 176.870 -0.155 0.000 1.015 60 L CA -1.157 53.622 54.840 -0.102 0.000 0.831 60 L CB 1.379 43.111 42.059 -0.544 0.000 1.217 60 L HN 0.623 9.084 8.230 0.386 0.000 0.420 61 G N 1.867 110.442 108.800 -0.375 0.000 2.524 61 G HA2 0.685 nan 3.960 nan 0.000 0.310 61 G HA3 0.685 nan 3.960 nan 0.000 0.310 61 G C -2.113 172.590 174.900 -0.330 0.000 1.279 61 G CA -1.617 42.937 45.100 -0.910 0.000 0.974 61 G HN -0.182 8.007 8.290 -0.168 0.000 0.484 62 L N 1.949 122.986 121.223 -0.309 0.000 2.477 62 L HA -0.098 nan 4.340 nan 0.000 0.272 62 L C 1.374 178.110 176.870 -0.225 0.000 1.157 62 L CA -0.978 53.700 54.840 -0.270 0.000 0.889 62 L CB -1.467 40.456 42.059 -0.227 0.000 1.158 62 L HN 0.075 8.090 8.230 -0.359 0.000 0.473 63 K N 8.227 128.510 120.400 -0.194 0.000 2.463 63 K HA -0.497 nan 4.320 nan 0.000 0.221 63 K C 0.354 176.912 176.600 -0.069 0.000 0.697 63 K CA 2.958 59.180 56.287 -0.110 0.000 0.893 63 K CB 0.085 32.521 32.500 -0.107 0.000 0.389 63 K HN 0.259 8.354 8.250 -0.259 0.000 0.976 64 E N -1.687 118.475 120.200 -0.064 0.000 2.947 64 E HA 0.144 nan 4.350 nan 0.000 0.229 64 E C -0.726 175.845 176.600 -0.048 0.000 1.158 64 E CA 0.025 56.404 56.400 -0.034 0.000 1.441 64 E CB -0.150 29.536 29.700 -0.023 0.000 1.414 64 E HN 0.235 8.547 8.360 -0.080 0.000 0.432 65 K N -2.045 118.314 120.400 -0.067 0.000 2.477 65 K HA 0.063 nan 4.320 nan 0.000 0.208 65 K C -0.249 176.322 176.600 -0.049 0.000 1.117 65 K CA -0.464 55.778 56.287 -0.074 0.000 1.039 65 K CB 1.068 33.500 32.500 -0.113 0.000 0.937 65 K HN -0.424 7.709 8.250 -0.079 0.070 0.570 66 N N -1.075 117.610 118.700 -0.025 0.000 2.688 66 N HA -0.435 nan 4.740 nan 0.000 0.258 66 N C -1.851 173.679 175.510 0.033 0.000 1.016 66 N CA 1.509 54.577 53.050 0.029 0.000 0.747 66 N CB -1.487 37.029 38.487 0.048 0.000 0.895 66 N HN 0.103 8.465 8.380 -0.029 0.000 0.543 67 L N -2.332 118.868 121.223 -0.039 0.000 2.422 67 L HA 0.504 nan 4.340 nan 0.000 0.264 67 L C -2.333 174.442 176.870 -0.158 0.000 0.984 67 L CA -0.627 54.217 54.840 0.007 0.000 0.819 67 L CB 4.581 46.648 42.059 0.014 0.000 1.330 67 L HN -0.688 7.456 8.230 -0.142 0.000 0.410 68 Y N 0.297 120.628 120.300 0.052 0.000 2.406 68 Y HA 0.386 nan 4.550 nan 0.000 0.340 68 Y C -1.019 175.036 175.900 0.257 0.000 0.975 68 Y CA -1.231 56.917 58.100 0.080 0.000 1.056 68 Y CB 3.731 42.073 38.460 -0.196 0.000 1.210 68 Y HN 0.623 9.036 8.280 0.222 0.000 0.448 69 L N 5.592 127.001 121.223 0.310 0.000 2.410 69 L HA 0.107 nan 4.340 nan 0.000 0.273 69 L C -1.022 176.189 176.870 0.568 0.000 1.144 69 L CA 0.702 55.734 54.840 0.321 0.000 0.863 69 L CB -0.810 41.301 42.059 0.087 0.000 1.140 69 L HN 0.592 8.924 8.230 0.170 0.000 0.463 70 S N 3.001 118.933 115.700 0.387 0.000 2.632 70 S HA 0.521 nan 4.470 nan 0.000 0.289 70 S C -1.858 172.808 174.600 0.109 0.000 1.115 70 S CA -1.966 56.325 58.200 0.152 0.000 0.889 70 S CB 3.409 66.482 63.200 -0.213 0.000 1.116 70 S HN 0.605 9.088 8.310 0.288 0.000 0.486 71 C N 1.517 120.807 119.300 -0.016 0.000 2.369 71 C HA 0.861 nan 4.460 nan 0.000 0.322 71 C C -0.735 174.335 174.990 0.134 0.000 1.258 71 C CA -0.657 58.416 59.018 0.091 0.000 1.487 71 C CB 0.589 28.427 27.740 0.164 0.000 2.165 71 C HN 0.075 8.078 8.230 -0.162 0.129 0.483 72 V N 0.029 119.997 119.914 0.091 0.000 3.141 72 V HA 0.627 nan 4.120 nan 0.000 0.312 72 V C -2.402 173.645 176.094 -0.079 0.000 1.157 72 V CA -2.991 59.360 62.300 0.084 0.000 1.041 72 V CB 3.627 35.437 31.823 -0.022 0.000 1.071 72 V HN 0.794 8.994 8.190 0.017 0.000 0.441 73 L N -0.019 121.174 121.223 -0.050 0.000 2.265 73 L HA 0.524 nan 4.340 nan 0.000 0.288 73 L C -1.059 175.722 176.870 -0.147 0.000 1.058 73 L CA -0.120 54.593 54.840 -0.211 0.000 0.809 73 L CB 0.633 42.636 42.059 -0.093 0.000 1.179 73 L HN 0.051 8.316 8.230 0.058 0.000 0.429 74 K N 6.674 126.965 120.400 -0.181 0.000 2.559 74 K HA 0.173 nan 4.320 nan 0.000 0.249 74 K C -0.942 175.588 176.600 -0.117 0.000 0.958 74 K CA -0.782 55.434 56.287 -0.117 0.000 0.901 74 K CB 1.262 33.705 32.500 -0.095 0.000 1.124 74 K HN 0.312 8.404 8.250 -0.262 0.000 0.437 75 D N 5.494 125.841 120.400 -0.089 0.000 2.947 75 D HA -0.269 nan 4.640 nan 0.000 0.224 75 D C -1.172 175.073 176.300 -0.091 0.000 1.132 75 D CA 1.458 55.413 54.000 -0.075 0.000 0.801 75 D CB -0.622 40.142 40.800 -0.060 0.000 1.097 75 D HN 0.618 8.943 8.370 -0.076 0.000 0.431 76 D N -7.487 112.845 120.400 -0.113 0.000 3.076 76 D HA -0.333 nan 4.640 nan 0.000 0.218 76 D C -1.376 174.806 176.300 -0.197 0.000 1.156 76 D CA 1.122 55.047 54.000 -0.124 0.000 0.921 76 D CB -0.569 40.188 40.800 -0.072 0.000 1.113 76 D HN 0.277 8.582 8.370 -0.109 0.000 0.418 77 K N -2.051 118.184 120.400 -0.275 0.000 2.397 77 K HA 0.538 nan 4.320 nan 0.000 0.253 77 K C -2.717 173.478 176.600 -0.674 0.000 0.932 77 K CA -2.615 53.428 56.287 -0.407 0.000 0.795 77 K CB 2.791 35.159 32.500 -0.220 0.000 1.159 77 K HN -0.709 7.242 8.250 -0.241 0.155 0.424 78 P HA 0.206 nan 4.420 nan 0.000 0.267 78 P C -1.390 175.467 177.300 -0.738 0.000 1.209 78 P CA 0.029 62.265 63.100 -1.440 0.000 0.763 78 P CB 0.141 30.548 31.700 -2.155 0.000 0.816 79 T N 2.452 116.760 114.554 -0.410 0.000 2.909 79 T HA 0.318 nan 4.350 nan 0.000 0.299 79 T C -1.700 173.009 174.700 0.015 0.000 1.073 79 T CA -1.900 60.139 62.100 -0.102 0.000 0.999 79 T CB 3.096 71.919 68.868 -0.075 0.000 1.098 79 T HN 0.571 8.528 8.240 -0.471 0.000 0.477 80 L N 3.139 124.435 121.223 0.122 0.000 2.375 80 L HA 0.639 nan 4.340 nan 0.000 0.271 80 L C -0.762 176.177 176.870 0.115 0.000 1.107 80 L CA -0.256 54.677 54.840 0.156 0.000 0.806 80 L CB 1.181 43.352 42.059 0.187 0.000 1.146 80 L HN 0.314 8.646 8.230 0.169 0.000 0.447 81 Q N 3.119 122.986 119.800 0.113 0.000 2.522 81 Q HA 0.340 nan 4.340 nan 0.000 0.285 81 Q C -2.266 173.802 176.000 0.112 0.000 0.982 81 Q CA -1.126 54.726 55.803 0.082 0.000 0.805 81 Q CB 3.626 32.378 28.738 0.023 0.000 1.457 81 Q HN 0.464 8.820 8.270 0.145 0.000 0.394 82 L N 1.478 122.768 121.223 0.111 0.000 2.282 82 L HA 0.494 nan 4.340 nan 0.000 0.288 82 L C -1.089 175.852 176.870 0.119 0.000 1.033 82 L CA -0.332 54.609 54.840 0.169 0.000 0.807 82 L CB 0.944 43.144 42.059 0.234 0.000 1.209 82 L HN 0.532 8.817 8.230 0.092 0.000 0.423 83 E N 3.107 123.412 120.200 0.174 0.000 2.293 83 E HA 0.434 nan 4.350 nan 0.000 0.270 83 E C -1.369 175.349 176.600 0.198 0.000 0.879 83 E CA -1.913 54.556 56.400 0.115 0.000 0.756 83 E CB 3.481 33.238 29.700 0.096 0.000 1.208 83 E HN 0.311 8.818 8.360 0.245 0.000 0.428 84 S N 3.292 119.108 115.700 0.194 0.000 2.617 84 S HA 0.576 nan 4.470 nan 0.000 0.269 84 S C 0.291 174.927 174.600 0.060 0.000 1.292 84 S CA -0.515 57.782 58.200 0.161 0.000 1.010 84 S CB 0.993 64.316 63.200 0.204 0.000 0.944 84 S HN 0.255 8.662 8.310 0.161 0.000 0.536 85 V N -5.280 114.623 119.914 -0.018 0.000 3.105 85 V HA 0.415 nan 4.120 nan 0.000 0.311 85 V C -1.441 174.647 176.094 -0.010 0.000 1.287 85 V CA -2.134 60.080 62.300 -0.145 0.000 1.066 85 V CB 2.304 33.689 31.823 -0.729 0.000 1.105 85 V HN -0.236 7.964 8.190 0.018 0.000 0.462 86 D N 0.016 120.470 120.400 0.089 0.000 2.312 86 D HA 0.339 nan 4.640 nan 0.000 0.252 86 D C -0.564 175.856 176.300 0.201 0.000 1.150 86 D CA -2.304 51.788 54.000 0.153 0.000 0.870 86 D CB 2.059 42.962 40.800 0.171 0.000 1.153 86 D HN 0.108 8.552 8.370 0.125 0.000 0.457 87 P HA -0.137 nan 4.420 nan 0.000 0.220 87 P C -0.063 177.305 177.300 0.112 0.000 1.148 87 P CA 1.509 64.685 63.100 0.127 0.000 0.803 87 P CB 0.265 32.014 31.700 0.082 0.000 0.782 88 K N -1.875 118.578 120.400 0.088 0.000 2.076 88 K HA -0.217 nan 4.320 nan 0.000 0.204 88 K C 1.327 177.937 176.600 0.018 0.000 1.051 88 K CA 2.566 58.882 56.287 0.048 0.000 0.949 88 K CB 0.155 32.675 32.500 0.034 0.000 0.726 88 K HN -0.424 8.033 8.250 0.092 -0.152 0.443 89 N N -2.851 115.864 118.700 0.024 0.000 2.354 89 N HA -0.192 nan 4.740 nan 0.000 0.179 89 N C -0.078 175.235 175.510 -0.330 0.000 1.021 89 N CA 1.494 54.466 53.050 -0.130 0.000 0.887 89 N CB 0.727 39.141 38.487 -0.122 0.000 0.974 89 N HN -0.082 8.353 8.380 0.091 0.000 0.437 90 Y N -1.659 118.600 120.300 -0.068 0.000 2.457 90 Y HA 0.216 nan 4.550 nan 0.000 0.333 90 Y C -1.823 174.056 175.900 -0.036 0.000 1.119 90 Y CA -2.933 55.097 58.100 -0.116 0.000 1.143 90 Y CB 1.279 39.620 38.460 -0.199 0.000 1.230 90 Y HN -0.774 7.598 8.280 0.208 0.032 0.469 91 P HA 0.401 nan 4.420 nan 0.000 0.281 91 P C -2.246 174.970 177.300 -0.140 0.000 1.249 91 P CA -0.547 62.552 63.100 -0.001 0.000 0.810 91 P CB 1.700 33.460 31.700 0.100 0.000 1.008 92 K N 1.942 122.190 120.400 -0.253 0.000 2.221 92 K HA 0.195 nan 4.320 nan 0.000 0.243 92 K C -0.497 176.042 176.600 -0.101 0.000 0.968 92 K CA -1.648 54.504 56.287 -0.226 0.000 0.846 92 K CB 1.854 34.136 32.500 -0.363 0.000 1.141 92 K HN -0.284 7.801 8.250 -0.275 0.000 0.434 93 K N -1.110 119.257 120.400 -0.056 0.000 2.305 93 K HA -0.113 nan 4.320 nan 0.000 0.199 93 K C -0.440 176.158 176.600 -0.004 0.000 1.047 93 K CA 1.759 58.045 56.287 -0.001 0.000 0.976 93 K CB 0.456 32.966 32.500 0.017 0.000 0.765 93 K HN 0.222 8.432 8.250 -0.068 0.000 0.474 94 K N -0.777 119.601 120.400 -0.036 0.000 2.291 94 K HA 0.202 nan 4.320 nan 0.000 0.242 94 K C -1.681 174.906 176.600 -0.022 0.000 1.098 94 K CA -1.717 54.556 56.287 -0.023 0.000 1.036 94 K CB -1.676 30.804 32.500 -0.033 0.000 1.655 94 K HN -0.411 7.765 8.250 -0.067 0.033 0.432 95 M N 2.832 122.444 119.600 0.019 0.000 2.233 95 M HA 0.031 nan 4.480 nan 0.000 0.355 95 M C -1.528 174.859 176.300 0.145 0.000 1.191 95 M CA -0.749 54.603 55.300 0.086 0.000 1.101 95 M CB 2.100 34.758 32.600 0.097 0.000 1.592 95 M HN -0.393 7.913 8.290 0.027 0.000 0.461 96 E N 3.830 124.184 120.200 0.258 0.000 2.452 96 E HA -0.218 nan 4.350 nan 0.000 0.261 96 E C 0.619 177.261 176.600 0.070 0.000 0.987 96 E CA 0.982 57.477 56.400 0.159 0.000 0.926 96 E CB 0.451 30.261 29.700 0.182 0.000 0.934 96 E HN 0.191 8.765 8.360 0.357 0.000 0.452 97 K N 4.665 125.030 120.400 -0.058 0.000 2.144 97 K HA -0.368 nan 4.320 nan 0.000 0.209 97 K C 1.995 178.446 176.600 -0.247 0.000 1.047 97 K CA 3.151 59.350 56.287 -0.145 0.000 0.927 97 K CB -0.382 32.004 32.500 -0.190 0.000 0.716 97 K HN 0.599 8.814 8.250 -0.058 0.000 0.454 98 R N -1.562 118.737 120.500 -0.336 0.000 2.091 98 R HA -0.233 nan 4.340 nan 0.000 0.238 98 R C 2.482 178.530 176.300 -0.420 0.000 1.136 98 R CA 2.550 58.385 56.100 -0.442 0.000 0.959 98 R CB -0.953 29.015 30.300 -0.553 0.000 0.856 98 R HN 0.247 8.301 8.270 -0.314 0.027 0.437 99 F N -3.118 116.782 119.950 -0.083 0.000 2.811 99 F HA -0.002 nan 4.527 nan 0.000 0.301 99 F C -0.743 175.025 175.800 -0.053 0.000 1.151 99 F CA 1.275 59.290 58.000 0.025 0.000 1.412 99 F CB -0.440 38.625 39.000 0.108 0.000 1.113 99 F HN -0.654 7.444 8.300 -0.337 0.000 0.579 100 V N 1.154 120.997 119.914 -0.117 0.000 2.383 100 V HA 0.154 nan 4.120 nan 0.000 0.275 100 V C -1.630 174.210 176.094 -0.423 0.000 1.036 100 V CA -0.430 61.796 62.300 -0.123 0.000 0.889 100 V CB -0.035 31.766 31.823 -0.036 0.000 0.985 100 V HN -0.369 7.489 8.190 -0.208 0.207 0.459 101 F N 6.882 126.896 119.950 0.105 0.000 2.520 101 F HA 0.454 nan 4.527 nan 0.000 0.322 101 F C -1.189 174.685 175.800 0.124 0.000 1.103 101 F CA -2.193 55.884 58.000 0.128 0.000 0.926 101 F CB 3.568 42.692 39.000 0.206 0.000 1.154 101 F HN 0.429 8.907 8.300 0.298 0.000 0.453 102 N N 3.018 121.854 118.700 0.226 0.000 2.414 102 N HA 0.166 nan 4.740 nan 0.000 0.256 102 N C -1.432 174.130 175.510 0.086 0.000 1.029 102 N CA -0.421 52.710 53.050 0.136 0.000 0.948 102 N CB 0.571 39.104 38.487 0.077 0.000 1.102 102 N HN 0.608 9.003 8.380 0.189 0.098 0.496 103 K N 6.031 126.438 120.400 0.012 0.000 2.278 103 K HA 0.084 nan 4.320 nan 0.000 0.289 103 K C -0.585 175.918 176.600 -0.160 0.000 1.080 103 K CA -0.147 55.987 56.287 -0.255 0.000 0.934 103 K CB 0.009 32.398 32.500 -0.184 0.000 1.093 103 K HN 0.208 8.403 8.250 0.080 0.102 0.459 104 I N 7.671 128.134 120.570 -0.179 0.000 2.336 104 I HA 0.028 nan 4.170 nan 0.000 0.292 104 I C -1.642 174.419 176.117 -0.093 0.000 0.991 104 I CA -0.372 60.886 61.300 -0.070 0.000 1.227 104 I CB 1.728 39.733 38.000 0.008 0.000 1.366 104 I HN 0.304 8.354 8.210 -0.267 0.000 0.466 105 E N 8.317 128.489 120.200 -0.046 0.000 2.102 105 E HA 0.103 nan 4.350 nan 0.000 0.263 105 E C -1.016 175.577 176.600 -0.011 0.000 0.894 105 E CA -0.899 55.483 56.400 -0.031 0.000 0.746 105 E CB 0.789 30.484 29.700 -0.008 0.000 1.129 105 E HN 0.329 8.676 8.360 -0.022 0.000 0.416 106 I N 6.609 127.170 120.570 -0.015 0.000 3.233 106 I HA -0.041 nan 4.170 nan 0.000 0.228 106 I C 0.894 177.009 176.117 -0.004 0.000 1.039 106 I CA 0.204 61.499 61.300 -0.009 0.000 1.455 106 I CB 0.290 38.280 38.000 -0.017 0.000 1.311 106 I HN -0.069 8.127 8.210 -0.023 0.000 0.437 107 N N 0.286 118.982 118.700 -0.006 0.000 3.170 107 N HA 0.054 nan 4.740 nan 0.000 0.305 107 N C -1.577 173.935 175.510 0.003 0.000 1.499 107 N CA -0.758 52.291 53.050 -0.001 0.000 1.110 107 N CB -0.345 38.138 38.487 -0.006 0.000 1.390 107 N HN 0.026 8.399 8.380 -0.012 0.000 0.508 108 N N -3.562 115.143 118.700 0.009 0.000 2.741 108 N HA -0.433 nan 4.740 nan 0.000 0.251 108 N C -1.858 173.659 175.510 0.012 0.000 1.112 108 N CA 1.041 54.101 53.050 0.018 0.000 0.750 108 N CB 0.171 38.671 38.487 0.022 0.000 1.119 108 N HN -0.301 8.030 8.380 0.010 0.054 0.561 109 K N -1.567 118.834 120.400 0.002 0.000 2.367 109 K HA 0.253 nan 4.320 nan 0.000 0.263 109 K C -1.220 175.376 176.600 -0.007 0.000 1.000 109 K CA -1.501 54.787 56.287 0.001 0.000 0.891 109 K CB 0.535 33.026 32.500 -0.015 0.000 1.117 109 K HN -0.534 7.753 8.250 -0.002 -0.039 0.443 110 L N 6.225 127.457 121.223 0.015 0.000 2.331 110 L HA 0.338 nan 4.340 nan 0.000 0.278 110 L C -0.881 175.997 176.870 0.014 0.000 1.106 110 L CA 0.104 54.909 54.840 -0.058 0.000 0.824 110 L CB 0.348 42.361 42.059 -0.076 0.000 1.142 110 L HN 0.227 8.490 8.230 0.055 0.000 0.443 111 E N 1.261 121.379 120.200 -0.137 0.000 2.288 111 E HA 0.437 nan 4.350 nan 0.000 0.268 111 E C -1.510 175.012 176.600 -0.129 0.000 0.885 111 E CA -1.518 54.913 56.400 0.050 0.000 0.767 111 E CB 4.000 33.732 29.700 0.052 0.000 1.220 111 E HN 0.335 8.549 8.360 -0.242 0.000 0.427 112 F N 0.794 120.893 119.950 0.250 0.000 2.532 112 F HA 0.370 nan 4.527 nan 0.000 0.365 112 F C -1.417 174.594 175.800 0.352 0.000 1.112 112 F CA -1.389 56.729 58.000 0.197 0.000 1.082 112 F CB 1.416 40.364 39.000 -0.087 0.000 1.319 112 F HN 0.613 9.269 8.300 0.594 0.000 0.457 113 E N 4.811 125.223 120.200 0.353 0.000 2.343 113 E HA 0.326 nan 4.350 nan 0.000 0.269 113 E C -1.212 175.443 176.600 0.091 0.000 1.047 113 E CA -1.089 55.264 56.400 -0.079 0.000 0.874 113 E CB 2.461 32.007 29.700 -0.256 0.000 1.033 113 E HN -0.184 8.348 8.360 0.287 0.000 0.409 114 S N 4.655 120.355 115.700 -0.000 0.000 2.474 114 S HA 0.075 nan 4.470 nan 0.000 0.276 114 S C 0.200 174.713 174.600 -0.146 0.000 1.227 114 S CA -1.056 57.081 58.200 -0.104 0.000 1.050 114 S CB 0.655 63.859 63.200 0.008 0.000 0.939 114 S HN 0.063 8.319 8.310 -0.091 0.000 0.490 115 A N 9.084 131.773 122.820 -0.217 0.000 1.902 115 A HA -0.146 nan 4.320 nan 0.000 0.217 115 A C 1.203 178.645 177.584 -0.236 0.000 1.181 115 A CA 2.711 54.646 52.037 -0.170 0.000 0.623 115 A CB -0.012 18.899 19.000 -0.148 0.000 0.818 115 A HN 0.850 8.708 8.150 -0.310 0.106 0.443 116 Q N -1.144 118.441 119.800 -0.359 0.000 1.993 116 Q HA -0.193 nan 4.340 nan 0.000 0.202 116 Q C 0.071 175.636 176.000 -0.726 0.000 0.984 116 Q CA 2.021 57.463 55.803 -0.602 0.000 0.837 116 Q CB 0.592 28.860 28.738 -0.783 0.000 0.902 116 Q HN 0.090 8.135 8.270 -0.374 0.000 0.423 117 F N -1.075 118.794 119.950 -0.136 0.000 2.366 117 F HA 0.405 nan 4.527 nan 0.000 0.328 117 F C -2.342 173.477 175.800 0.032 0.000 1.180 117 F CA -3.735 54.212 58.000 -0.089 0.000 1.232 117 F CB -0.135 38.739 39.000 -0.209 0.000 1.513 117 F HN -0.677 7.516 8.300 -0.179 0.000 0.540 118 P HA -0.267 nan 4.420 nan 0.000 0.266 118 P C -0.770 176.635 177.300 0.175 0.000 1.186 118 P CA 0.702 63.841 63.100 0.064 0.000 0.767 118 P CB 0.064 31.784 31.700 0.033 0.000 0.820 119 N N -3.147 115.541 118.700 -0.020 0.000 2.901 119 N HA -0.436 nan 4.740 nan 0.000 0.248 119 N C -1.882 173.547 175.510 -0.136 0.000 1.044 119 N CA 1.532 54.583 53.050 0.002 0.000 0.847 119 N CB -0.365 38.184 38.487 0.103 0.000 1.127 119 N HN 0.221 8.765 8.380 -0.197 -0.282 0.562 120 W N -3.502 117.683 121.300 -0.193 0.000 2.756 120 W HA 0.215 nan 4.660 nan 0.000 0.333 120 W C -1.944 174.502 176.519 -0.122 0.000 1.025 120 W CA -0.976 56.366 57.345 -0.006 0.000 1.246 120 W CB 1.680 31.171 29.460 0.052 0.000 1.358 120 W HN -0.766 7.289 8.180 -0.123 0.052 0.444 121 Y N 0.148 120.582 120.300 0.223 0.000 2.598 121 Y HA 0.644 nan 4.550 nan 0.000 0.340 121 Y C -0.569 175.429 175.900 0.164 0.000 1.038 121 Y CA -2.265 55.972 58.100 0.227 0.000 1.100 121 Y CB 3.429 41.985 38.460 0.160 0.000 1.281 121 Y HN 0.818 9.383 8.280 0.475 0.000 0.488 122 I N 1.824 122.592 120.570 0.329 0.000 2.587 122 I HA -0.178 nan 4.170 nan 0.000 0.284 122 I C -0.416 175.784 176.117 0.138 0.000 1.134 122 I CA 1.953 63.294 61.300 0.069 0.000 1.410 122 I CB -0.633 37.204 38.000 -0.273 0.000 1.392 122 I HN -0.258 8.207 8.210 0.425 0.000 0.545 123 S N 7.278 122.865 115.700 -0.187 0.000 2.667 123 S HA 0.823 nan 4.470 nan 0.000 0.292 123 S C -1.657 172.648 174.600 -0.492 0.000 1.126 123 S CA -1.348 56.620 58.200 -0.387 0.000 0.881 123 S CB 3.960 66.687 63.200 -0.788 0.000 1.132 123 S HN 0.726 8.832 8.310 -0.340 0.000 0.492 124 T N -2.605 111.810 114.554 -0.232 0.000 2.883 124 T HA 0.498 nan 4.350 nan 0.000 0.301 124 T C -1.550 173.278 174.700 0.213 0.000 1.158 124 T CA -1.549 60.593 62.100 0.069 0.000 1.007 124 T CB 3.105 71.984 68.868 0.018 0.000 1.186 124 T HN 0.475 8.592 8.240 -0.205 0.000 0.499 125 S N -0.094 115.785 115.700 0.298 0.000 2.654 125 S HA 0.432 nan 4.470 nan 0.000 0.283 125 S C 0.299 174.942 174.600 0.073 0.000 1.180 125 S CA -0.897 57.419 58.200 0.194 0.000 1.021 125 S CB 1.558 64.846 63.200 0.146 0.000 1.018 125 S HN 0.317 8.809 8.310 0.304 0.000 0.532 126 Q N 4.111 123.940 119.800 0.048 0.000 2.226 126 Q HA -0.307 nan 4.340 nan 0.000 0.204 126 Q C 0.066 176.086 176.000 0.034 0.000 0.975 126 Q CA 2.616 58.435 55.803 0.026 0.000 0.866 126 Q CB 0.125 28.877 28.738 0.023 0.000 0.915 126 Q HN 0.745 9.050 8.270 0.058 0.000 0.440 127 A N -0.806 122.036 122.820 0.036 0.000 2.483 127 A HA -0.127 nan 4.320 nan 0.000 0.238 127 A C -0.454 177.149 177.584 0.033 0.000 1.070 127 A CA -0.015 52.042 52.037 0.034 0.000 0.770 127 A CB 0.454 19.469 19.000 0.025 0.000 1.008 127 A HN -0.325 7.815 8.150 0.041 0.035 0.497 128 E N 0.526 120.751 120.200 0.041 0.000 2.331 128 E HA -0.082 nan 4.350 nan 0.000 0.272 128 E C -0.263 176.354 176.600 0.030 0.000 1.036 128 E CA -0.478 55.947 56.400 0.041 0.000 0.864 128 E CB 0.512 30.256 29.700 0.073 0.000 1.035 128 E HN -0.082 8.304 8.360 0.043 0.000 0.408 129 N N 3.350 122.063 118.700 0.022 0.000 2.708 129 N HA -0.450 nan 4.740 nan 0.000 0.249 129 N C -1.182 174.348 175.510 0.032 0.000 1.097 129 N CA 1.377 54.442 53.050 0.025 0.000 0.710 129 N CB -0.215 38.286 38.487 0.024 0.000 1.032 129 N HN 0.290 8.674 8.380 0.007 0.000 0.551 130 M N -2.651 116.975 119.600 0.044 0.000 2.444 130 M HA 0.439 nan 4.480 nan 0.000 0.319 130 M C -2.470 173.888 176.300 0.097 0.000 1.183 130 M CA -4.008 51.325 55.300 0.055 0.000 1.032 130 M CB -0.310 32.320 32.600 0.049 0.000 1.569 130 M HN -0.773 7.514 8.290 0.043 0.029 0.468 131 P HA 0.145 nan 4.420 nan 0.000 0.272 131 P C -1.169 176.312 177.300 0.302 0.000 1.230 131 P CA -0.672 62.523 63.100 0.159 0.000 0.788 131 P CB 0.468 32.245 31.700 0.128 0.000 0.949 132 V N 1.373 121.432 119.914 0.243 0.000 2.488 132 V HA 0.140 nan 4.120 nan 0.000 0.277 132 V C -0.509 175.754 176.094 0.281 0.000 1.046 132 V CA 0.666 63.095 62.300 0.215 0.000 0.986 132 V CB -0.879 31.007 31.823 0.105 0.000 0.989 132 V HN 0.180 8.353 8.190 0.173 0.120 0.475 133 F N 4.210 124.227 119.950 0.110 0.000 2.764 133 F HA 0.538 nan 4.527 nan 0.000 0.347 133 F C -2.214 173.696 175.800 0.183 0.000 1.151 133 F CA -3.714 54.362 58.000 0.127 0.000 1.021 133 F CB 2.532 41.603 39.000 0.119 0.000 1.438 133 F HN 0.038 8.207 8.300 -0.218 0.000 0.516 134 L N 0.188 121.592 121.223 0.302 0.000 2.272 134 L HA 0.476 nan 4.340 nan 0.000 0.289 134 L C -0.090 177.084 176.870 0.507 0.000 1.032 134 L CA -0.959 54.072 54.840 0.317 0.000 0.810 134 L CB 1.487 43.778 42.059 0.387 0.000 1.205 134 L HN 0.084 8.591 8.230 0.461 0.000 0.422 135 G N 4.546 113.497 108.800 0.252 0.000 2.415 135 G HA2 0.407 nan 3.960 nan 0.000 0.327 135 G HA3 0.407 nan 3.960 nan 0.000 0.327 135 G C -1.627 173.158 174.900 -0.191 0.000 1.182 135 G CA -0.700 44.523 45.100 0.205 0.000 0.924 135 G HN 0.708 9.072 8.290 0.123 0.000 0.470 136 G N 1.303 109.574 108.800 -0.881 0.000 2.796 136 G HA2 0.170 nan 3.960 nan 0.000 0.210 136 G HA3 0.170 nan 3.960 nan 0.000 0.210 136 G C 0.048 174.539 174.900 -0.681 0.000 1.146 136 G CA 0.311 44.443 45.100 -1.613 0.000 0.779 136 G HN 0.466 8.389 8.290 -0.611 0.000 0.535 137 T N -0.034 114.313 114.554 -0.345 0.000 3.081 137 T HA 0.069 nan 4.350 nan 0.000 0.255 137 T C 0.880 175.509 174.700 -0.119 0.000 1.113 137 T CA 0.525 62.520 62.100 -0.175 0.000 1.082 137 T CB -0.516 68.293 68.868 -0.098 0.000 0.939 137 T HN -0.122 7.945 8.240 -0.288 0.000 0.506 138 K N 1.167 121.496 120.400 -0.118 0.000 11.046 138 K HA -0.437 nan 4.320 nan 0.000 0.528 138 K C 1.037 177.556 176.600 -0.135 0.000 0.384 138 K CA 2.497 58.690 56.287 -0.157 0.000 1.939 138 K CB -1.545 30.822 32.500 -0.221 0.000 0.775 138 K HN 0.117 8.242 8.250 -0.128 0.048 1.232 139 G N -1.896 106.840 108.800 -0.106 0.000 3.337 139 G HA2 0.211 nan 3.960 nan 0.000 0.246 139 G HA3 0.211 nan 3.960 nan 0.000 0.246 139 G C 0.488 175.358 174.900 -0.051 0.000 1.131 139 G CA -0.291 44.760 45.100 -0.081 0.000 0.773 139 G HN -0.113 8.082 8.290 -0.099 0.036 0.544 140 G N -0.478 108.297 108.800 -0.042 0.000 2.499 140 G HA2 -0.209 nan 3.960 nan 0.000 0.221 140 G HA3 -0.209 nan 3.960 nan 0.000 0.221 140 G C 0.050 174.944 174.900 -0.010 0.000 1.109 140 G CA 0.685 45.772 45.100 -0.022 0.000 0.749 140 G HN 0.086 8.274 8.290 -0.052 0.071 0.568 141 Q N -5.022 114.772 119.800 -0.010 0.000 7.799 141 Q HA -0.138 nan 4.340 nan 0.000 0.363 141 Q C -2.085 173.919 176.000 0.007 0.000 0.936 141 Q CA -0.126 55.674 55.803 -0.005 0.000 0.575 141 Q CB 0.330 29.071 28.738 0.005 0.000 0.196 141 Q HN 0.002 8.201 8.270 -0.019 0.059 0.916 142 D N -0.506 119.912 120.400 0.031 0.000 2.302 142 D HA 0.111 nan 4.640 nan 0.000 0.248 142 D C -0.238 176.043 176.300 -0.031 0.000 1.094 142 D CA 0.064 54.104 54.000 0.066 0.000 0.897 142 D CB 0.821 41.747 40.800 0.209 0.000 1.200 142 D HN -0.439 7.948 8.370 0.028 0.000 0.429 143 I N 1.540 122.066 120.570 -0.073 0.000 2.416 143 I HA 0.009 nan 4.170 nan 0.000 0.288 143 I C 0.341 176.317 176.117 -0.235 0.000 1.051 143 I CA 0.483 61.670 61.300 -0.188 0.000 1.375 143 I CB 0.337 38.182 38.000 -0.257 0.000 1.407 143 I HN 0.186 8.381 8.210 -0.025 0.000 0.516 144 T N 1.021 115.444 114.554 -0.218 0.000 3.091 144 T HA 0.189 nan 4.350 nan 0.000 0.277 144 T C -1.175 173.507 174.700 -0.031 0.000 0.996 144 T CA -1.258 60.790 62.100 -0.087 0.000 0.897 144 T CB 0.515 69.257 68.868 -0.210 0.000 1.109 144 T HN 0.428 8.538 8.240 -0.217 0.000 0.534 145 D N 0.917 121.161 120.400 -0.259 0.000 2.256 145 D HA 0.635 nan 4.640 nan 0.000 0.246 145 D C -1.882 174.183 176.300 -0.392 0.000 1.042 145 D CA -0.124 53.785 54.000 -0.152 0.000 0.841 145 D CB 2.645 43.358 40.800 -0.144 0.000 1.223 145 D HN -0.357 7.726 8.370 -0.378 0.060 0.470 146 F N 0.033 119.990 119.950 0.012 0.000 2.706 146 F HA 0.647 nan 4.527 nan 0.000 0.328 146 F C -1.084 174.724 175.800 0.013 0.000 1.123 146 F CA -1.325 56.693 58.000 0.030 0.000 0.978 146 F CB 4.855 43.918 39.000 0.105 0.000 1.404 146 F HN 0.546 8.918 8.300 0.284 0.098 0.497 147 T N -0.823 113.869 114.554 0.230 0.000 2.906 147 T HA 0.474 nan 4.350 nan 0.000 0.295 147 T C -2.015 172.722 174.700 0.061 0.000 1.061 147 T CA -0.751 61.405 62.100 0.094 0.000 1.000 147 T CB 2.938 71.835 68.868 0.047 0.000 1.103 147 T HN 0.409 8.832 8.240 0.305 0.000 0.486 148 M N 1.948 121.519 119.600 -0.049 0.000 2.464 148 M HA 0.343 nan 4.480 nan 0.000 0.308 148 M C -1.934 174.171 176.300 -0.324 0.000 1.127 148 M CA -0.636 54.555 55.300 -0.183 0.000 0.913 148 M CB 2.698 35.134 32.600 -0.274 0.000 1.689 148 M HN 0.288 8.543 8.290 -0.058 0.000 0.445 149 Q N 2.714 122.329 119.800 -0.308 0.000 2.321 149 Q HA 0.264 nan 4.340 nan 0.000 0.270 149 Q C -1.554 174.272 176.000 -0.290 0.000 1.032 149 Q CA -1.658 53.988 55.803 -0.261 0.000 0.784 149 Q CB 3.126 31.818 28.738 -0.076 0.000 1.264 149 Q HN 0.324 8.468 8.270 -0.210 0.000 0.448 150 F N 0.835 120.826 119.950 0.068 0.000 2.384 150 F HA 0.231 nan 4.527 nan 0.000 0.338 150 F C 0.555 176.387 175.800 0.053 0.000 1.103 150 F CA -0.759 57.281 58.000 0.068 0.000 1.157 150 F CB 0.732 39.774 39.000 0.070 0.000 1.167 150 F HN 0.242 8.463 8.300 -0.132 0.000 0.529 151 V N 5.822 125.878 119.914 0.236 0.000 2.174 151 V HA 0.073 nan 4.120 nan 0.000 0.259 151 V C -0.517 175.655 176.094 0.130 0.000 1.261 151 V CA -0.453 61.930 62.300 0.138 0.000 1.137 151 V CB -2.837 29.038 31.823 0.088 0.000 1.290 151 V HN 0.519 8.766 8.190 0.273 0.107 0.486 152 S N 4.369 120.148 115.700 0.132 0.000 2.535 152 S HA 0.030 nan 4.470 nan 0.000 0.214 152 S C 0.043 174.681 174.600 0.063 0.000 0.980 152 S CA 0.514 58.767 58.200 0.089 0.000 0.907 152 S CB 0.906 64.156 63.200 0.083 0.000 0.790 152 S HN -0.021 8.339 8.310 0.154 0.042 0.510 153 S N 0.000 115.738 115.700 0.064 0.000 2.498 153 S HA 0.000 nan 4.470 nan 0.000 0.327 153 S CA 0.000 58.227 58.200 0.045 0.000 1.107 153 S CB 0.000 63.224 63.200 0.040 0.000 0.593 153 S HN 0.000 8.288 8.310 0.078 0.069 0.517