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 1gxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKGLD IQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPE DATA SEQUENCE GDLEILLQKW ENGEcAQKKI IAEKTKIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE ALEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQcH I 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 2 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 3 V N 1.548 121.460 119.914 -0.003 0.000 2.585 3 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 3 V C 1.354 177.451 176.094 0.005 0.000 1.035 3 V CA 1.032 63.333 62.300 -0.000 0.000 1.084 3 V CB 0.901 32.732 31.823 0.012 0.000 0.953 3 V HN 0.319 nan 8.190 nan 0.000 0.483 4 T N 2.950 117.505 114.554 0.001 0.000 3.044 4 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 4 T C 0.430 175.135 174.700 0.008 0.000 1.019 4 T CA 0.078 62.179 62.100 0.002 0.000 0.921 4 T CB -0.068 68.797 68.868 -0.004 0.000 1.053 4 T HN 0.810 nan 8.240 nan 0.000 0.533 5 Q N 1.868 121.676 119.800 0.014 0.000 2.312 5 Q HA 0.564 4.904 4.340 -0.000 0.000 0.263 5 Q C -0.953 175.067 176.000 0.034 0.000 0.995 5 Q CA -0.558 55.259 55.803 0.023 0.000 0.853 5 Q CB 1.416 30.169 28.738 0.026 0.000 1.300 5 Q HN 0.276 nan 8.270 nan 0.000 0.448 6 T N 1.047 115.622 114.554 0.034 0.000 2.933 6 T HA 0.449 4.798 4.350 -0.000 0.000 0.305 6 T C -0.408 174.316 174.700 0.040 0.000 1.092 6 T CA -0.998 61.127 62.100 0.041 0.000 1.008 6 T CB 1.132 70.020 68.868 0.033 0.000 1.102 6 T HN 0.794 nan 8.240 nan 0.000 0.469 7 M N 3.273 122.900 119.600 0.045 0.000 2.251 7 M HA 0.327 4.807 4.480 -0.000 0.000 0.346 7 M C -0.093 176.231 176.300 0.040 0.000 1.499 7 M CA 0.176 55.497 55.300 0.036 0.000 1.128 7 M CB -0.050 32.559 32.600 0.016 0.000 1.809 7 M HN 0.488 nan 8.290 nan 0.000 0.464 8 K N 4.166 124.589 120.400 0.038 0.000 2.295 8 K HA 0.346 4.666 4.320 -0.000 0.000 0.270 8 K C 0.792 177.426 176.600 0.056 0.000 1.011 8 K CA 0.566 56.877 56.287 0.040 0.000 0.953 8 K CB 0.315 32.836 32.500 0.035 0.000 0.956 8 K HN 1.073 nan 8.250 nan 0.000 0.477 9 G N 1.977 110.812 108.800 0.058 0.000 2.323 9 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 9 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 9 G C -0.120 174.854 174.900 0.124 0.000 1.040 9 G CA 0.060 45.206 45.100 0.076 0.000 0.942 9 G HN 0.478 nan 8.290 nan 0.000 0.506 10 L N 0.136 121.435 121.223 0.126 0.000 2.490 10 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 10 L C 0.093 177.094 176.870 0.219 0.000 1.201 10 L CA -0.073 54.887 54.840 0.199 0.000 0.869 10 L CB 1.037 43.194 42.059 0.163 0.000 1.123 10 L HN 0.154 nan 8.230 nan 0.000 0.484 11 D N 4.479 125.078 120.400 0.332 0.000 2.460 11 D HA 0.094 4.734 4.640 -0.000 0.000 0.268 11 D C 1.027 177.433 176.300 0.177 0.000 1.153 11 D CA -0.307 53.776 54.000 0.138 0.000 0.929 11 D CB 0.541 41.273 40.800 -0.113 0.000 1.015 11 D HN 0.581 nan 8.370 nan 0.000 0.502 12 I N 2.202 122.888 120.570 0.193 0.000 2.700 12 I HA -0.181 3.989 4.170 -0.000 0.000 0.261 12 I C 1.865 178.053 176.117 0.118 0.000 1.219 12 I CA 1.267 62.685 61.300 0.198 0.000 1.463 12 I CB 0.064 38.227 38.000 0.271 0.000 1.092 12 I HN 0.344 nan 8.210 nan 0.000 0.452 13 Q N -0.138 119.701 119.800 0.064 0.000 2.245 13 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 13 Q C 1.746 177.749 176.000 0.005 0.000 0.955 13 Q CA 0.740 56.558 55.803 0.024 0.000 0.870 13 Q CB -0.158 28.577 28.738 -0.005 0.000 0.945 13 Q HN 0.276 nan 8.270 nan 0.000 0.461 14 K N 0.716 121.089 120.400 -0.044 0.000 2.487 14 K HA 0.017 4.336 4.320 -0.000 0.000 0.192 14 K C 1.401 178.111 176.600 0.184 0.000 1.027 14 K CA 0.141 56.351 56.287 -0.128 0.000 1.054 14 K CB 0.136 32.194 32.500 -0.737 0.000 0.824 14 K HN 0.165 nan 8.250 nan 0.000 0.510 15 V N -2.299 117.807 119.914 0.320 0.000 3.121 15 V HA 0.515 4.635 4.120 -0.000 0.000 0.344 15 V C 0.481 176.852 176.094 0.461 0.000 1.390 15 V CA -0.602 61.999 62.300 0.503 0.000 1.177 15 V CB -0.233 31.820 31.823 0.383 0.000 1.163 15 V HN -0.014 nan 8.190 nan 0.000 0.484 16 A N 0.308 123.264 122.820 0.225 0.000 2.304 16 A HA 0.885 5.205 4.320 -0.000 0.000 0.271 16 A C 0.972 178.586 177.584 0.050 0.000 1.091 16 A CA 0.604 52.722 52.037 0.135 0.000 0.812 16 A CB 0.193 19.225 19.000 0.054 0.000 1.056 16 A HN 2.121 nan 8.150 nan 0.000 0.489 17 G N -0.539 108.268 108.800 0.012 0.000 2.416 17 G HA2 0.068 4.027 3.960 -0.000 0.000 0.203 17 G HA3 0.068 4.027 3.960 -0.000 0.000 0.203 17 G C -0.125 174.680 174.900 -0.158 0.000 1.227 17 G CA -0.230 44.814 45.100 -0.094 0.000 1.041 17 G HN 1.303 nan 8.290 nan 0.000 0.546 18 T N 0.913 115.302 114.554 -0.276 0.000 2.814 18 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 18 T C -0.641 173.782 174.700 -0.462 0.000 0.956 18 T CA 0.840 62.777 62.100 -0.271 0.000 1.123 18 T CB 0.333 69.096 68.868 -0.175 0.000 0.902 18 T HN 0.490 nan 8.240 nan 0.000 0.528 19 W N 1.745 123.003 121.300 -0.071 0.000 3.032 19 W HA 0.541 5.201 4.660 -0.001 0.000 0.335 19 W C -1.321 175.144 176.519 -0.089 0.000 1.154 19 W CA -1.126 56.234 57.345 0.024 0.000 1.204 19 W CB 1.523 30.997 29.460 0.024 0.000 1.416 19 W HN 0.522 nan 8.180 nan 0.000 0.521 20 Y N 0.944 121.469 120.300 0.376 0.000 2.393 20 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 20 Y C 0.376 176.442 175.900 0.277 0.000 0.988 20 Y CA -1.265 56.999 58.100 0.275 0.000 1.078 20 Y CB 1.960 40.531 38.460 0.185 0.000 1.203 20 Y HN 0.129 nan 8.280 nan 0.000 0.453 21 S N 4.310 120.252 115.700 0.404 0.000 2.494 21 S HA 0.133 4.603 4.470 -0.000 0.000 0.312 21 S C 1.260 176.086 174.600 0.377 0.000 1.121 21 S CA -0.365 58.021 58.200 0.311 0.000 1.068 21 S CB -0.022 63.291 63.200 0.188 0.000 1.141 21 S HN 0.720 nan 8.310 nan 0.000 0.527 22 L N 2.230 123.612 121.223 0.265 0.000 1.988 22 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 22 L C 1.028 178.091 176.870 0.322 0.000 1.071 22 L CA 1.165 56.151 54.840 0.243 0.000 0.744 22 L CB -0.246 41.879 42.059 0.110 0.000 0.893 22 L HN 0.658 nan 8.230 nan 0.000 0.433 23 A N -1.050 121.837 122.820 0.112 0.000 2.527 23 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 23 A C -1.003 176.626 177.584 0.076 0.000 1.117 23 A CA -0.607 51.523 52.037 0.155 0.000 0.723 23 A CB 1.902 20.993 19.000 0.151 0.000 1.313 23 A HN 0.181 nan 8.150 nan 0.000 0.411 24 M N 0.226 119.967 119.600 0.234 0.000 2.501 24 M HA 0.702 5.181 4.480 -0.000 0.000 0.293 24 M C -0.536 175.906 176.300 0.237 0.000 1.192 24 M CA -0.408 55.006 55.300 0.191 0.000 0.886 24 M CB 2.627 35.318 32.600 0.151 0.000 1.710 24 M HN 1.041 nan 8.290 nan 0.000 0.457 25 A N 1.512 124.449 122.820 0.194 0.000 2.488 25 A HA 0.997 5.317 4.320 -0.000 0.000 0.298 25 A C -1.618 175.981 177.584 0.024 0.000 1.044 25 A CA -0.559 51.529 52.037 0.086 0.000 0.693 25 A CB 1.610 20.610 19.000 -0.001 0.000 1.272 25 A HN 1.000 nan 8.150 nan 0.000 0.402 26 A N 0.420 123.241 122.820 0.003 0.000 2.515 26 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 26 A C 0.953 178.512 177.584 -0.041 0.000 1.094 26 A CA 0.215 52.243 52.037 -0.014 0.000 0.718 26 A CB 0.915 19.918 19.000 0.005 0.000 1.307 26 A HN 1.972 nan 8.150 nan 0.000 0.408 27 S N -0.046 115.613 115.700 -0.069 0.000 2.453 27 S HA 0.036 4.505 4.470 -0.000 0.000 0.231 27 S C -0.005 174.534 174.600 -0.101 0.000 1.005 27 S CA 1.077 59.190 58.200 -0.146 0.000 0.949 27 S CB -0.196 62.929 63.200 -0.124 0.000 0.774 27 S HN 0.629 nan 8.310 nan 0.000 0.510 28 D N 0.190 120.591 120.400 0.002 0.000 2.787 28 D HA 0.416 5.056 4.640 -0.000 0.000 0.246 28 D C 0.592 176.930 176.300 0.064 0.000 1.150 28 D CA -0.555 53.485 54.000 0.068 0.000 0.864 28 D CB 1.759 42.587 40.800 0.046 0.000 1.481 28 D HN 0.050 nan 8.370 nan 0.000 0.509 29 I N 1.020 121.639 120.570 0.081 0.000 2.300 29 I HA -0.334 3.836 4.170 -0.000 0.000 0.252 29 I C 2.254 178.393 176.117 0.037 0.000 1.119 29 I CA 1.496 62.828 61.300 0.053 0.000 1.384 29 I CB -0.156 37.866 38.000 0.037 0.000 1.062 29 I HN 0.325 nan 8.210 nan 0.000 0.426 30 S N 0.407 116.128 115.700 0.035 0.000 2.515 30 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 30 S C 1.727 176.344 174.600 0.029 0.000 0.987 30 S CA 0.629 58.846 58.200 0.029 0.000 0.936 30 S CB -0.532 62.684 63.200 0.027 0.000 0.766 30 S HN 0.457 nan 8.310 nan 0.000 0.528 31 L N -0.198 121.042 121.223 0.027 0.000 2.492 31 L HA 0.278 4.618 4.340 -0.000 0.000 0.223 31 L C 1.560 178.443 176.870 0.021 0.000 1.132 31 L CA 0.703 55.556 54.840 0.022 0.000 0.850 31 L CB -0.347 41.722 42.059 0.017 0.000 0.966 31 L HN 0.312 nan 8.230 nan 0.000 0.454 32 L N -2.293 118.947 121.223 0.028 0.000 3.327 32 L HA 0.140 4.480 4.340 -0.000 0.000 0.299 32 L C 1.157 178.051 176.870 0.041 0.000 1.201 32 L CA -0.141 54.719 54.840 0.033 0.000 1.059 32 L CB 0.509 42.592 42.059 0.039 0.000 1.488 32 L HN -0.030 nan 8.230 nan 0.000 0.609 33 D N 1.652 122.072 120.400 0.034 0.000 2.119 33 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 33 D C 1.417 177.733 176.300 0.027 0.000 0.987 33 D CA 1.668 55.684 54.000 0.028 0.000 0.858 33 D CB 0.176 40.990 40.800 0.023 0.000 1.008 33 D HN 0.297 nan 8.370 nan 0.000 0.450 34 A N -0.416 122.420 122.820 0.027 0.000 2.296 34 A HA 0.141 4.460 4.320 -0.000 0.000 0.276 34 A C 1.214 178.808 177.584 0.017 0.000 1.356 34 A CA 0.042 52.088 52.037 0.016 0.000 0.825 34 A CB -0.078 18.936 19.000 0.023 0.000 1.308 34 A HN 0.361 nan 8.150 nan 0.000 0.515 35 Q N -1.016 118.764 119.800 -0.032 0.000 2.389 35 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 35 Q C 0.827 176.882 176.000 0.092 0.000 0.944 35 Q CA 1.179 56.928 55.803 -0.090 0.000 0.908 35 Q CB 0.043 28.492 28.738 -0.480 0.000 1.002 35 Q HN 0.793 nan 8.270 nan 0.000 0.493 36 S N -1.151 114.636 115.700 0.145 0.000 2.651 36 S HA 0.508 4.978 4.470 -0.000 0.000 0.246 36 S C 0.152 174.829 174.600 0.128 0.000 1.039 36 S CA -0.464 57.871 58.200 0.224 0.000 1.013 36 S CB 0.875 64.241 63.200 0.277 0.000 0.861 36 S HN 0.265 nan 8.310 nan 0.000 0.485 37 A N 2.742 125.615 122.820 0.089 0.000 2.466 37 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 37 A C -1.059 176.553 177.584 0.047 0.000 1.074 37 A CA -1.146 50.926 52.037 0.057 0.000 0.774 37 A CB -0.156 18.869 19.000 0.042 0.000 1.015 37 A HN 0.262 nan 8.150 nan 0.000 0.498 38 P HA -0.128 nan 4.420 nan 0.000 0.215 38 P C 0.752 178.060 177.300 0.014 0.000 1.157 38 P CA 1.008 64.124 63.100 0.027 0.000 0.874 38 P CB 0.121 31.835 31.700 0.024 0.000 0.790 39 L N -2.024 119.202 121.223 0.005 0.000 2.769 39 L HA 0.202 4.542 4.340 -0.000 0.000 0.240 39 L C 0.926 177.763 176.870 -0.055 0.000 1.163 39 L CA -0.046 54.788 54.840 -0.010 0.000 0.962 39 L CB -1.116 40.944 42.059 0.002 0.000 1.258 39 L HN -0.153 nan 8.230 nan 0.000 0.513 40 R N 1.513 121.973 120.500 -0.065 0.000 3.268 40 R HA 0.273 4.612 4.340 -0.000 0.000 0.217 40 R C -0.481 175.610 176.300 -0.349 0.000 1.568 40 R CA 0.054 56.052 56.100 -0.171 0.000 1.322 40 R CB -0.411 29.853 30.300 -0.060 0.000 1.280 40 R HN 0.088 nan 8.270 nan 0.000 0.667 41 V N 0.318 119.997 119.914 -0.392 0.000 2.769 41 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 41 V C -1.148 174.585 176.094 -0.601 0.000 1.058 41 V CA -1.068 61.015 62.300 -0.362 0.000 0.952 41 V CB 1.536 33.291 31.823 -0.112 0.000 1.019 41 V HN 0.373 nan 8.190 nan 0.000 0.445 42 Y N 3.092 123.318 120.300 -0.124 0.000 2.326 42 Y HA 0.624 5.174 4.550 -0.000 0.000 0.331 42 Y C 0.221 176.050 175.900 -0.119 0.000 0.962 42 Y CA -0.810 57.149 58.100 -0.235 0.000 1.167 42 Y CB 1.818 39.984 38.460 -0.491 0.000 1.148 42 Y HN 0.776 nan 8.280 nan 0.000 0.463 43 V N 3.248 123.193 119.914 0.052 0.000 2.583 43 V HA 0.268 4.387 4.120 -0.000 0.000 0.287 43 V C 0.552 176.667 176.094 0.035 0.000 1.051 43 V CA 0.207 62.527 62.300 0.034 0.000 1.010 43 V CB 1.840 33.673 31.823 0.017 0.000 0.988 43 V HN 1.044 nan 8.190 nan 0.000 0.478 44 E N 3.875 124.077 120.200 0.004 0.000 2.152 44 E HA 0.221 4.571 4.350 -0.000 0.000 0.195 44 E C 0.519 177.109 176.600 -0.017 0.000 0.934 44 E CA 0.460 56.837 56.400 -0.038 0.000 0.869 44 E CB 0.299 29.974 29.700 -0.043 0.000 0.842 44 E HN 0.917 nan 8.360 nan 0.000 0.472 45 E N 0.232 120.442 120.200 0.016 0.000 2.372 45 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 45 E C -1.624 175.011 176.600 0.059 0.000 0.946 45 E CA -0.669 55.764 56.400 0.055 0.000 0.769 45 E CB 1.416 31.114 29.700 -0.003 0.000 1.230 45 E HN 0.114 nan 8.360 nan 0.000 0.442 46 L N 3.134 124.436 121.223 0.131 0.000 2.272 46 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 46 L C -0.433 176.454 176.870 0.028 0.000 1.032 46 L CA -0.713 54.157 54.840 0.051 0.000 0.810 46 L CB 1.218 43.324 42.059 0.080 0.000 1.205 46 L HN 0.494 nan 8.230 nan 0.000 0.422 47 K N 4.693 125.080 120.400 -0.023 0.000 2.540 47 K HA 0.329 4.649 4.320 -0.000 0.000 0.218 47 K C -2.564 174.017 176.600 -0.032 0.000 1.017 47 K CA -1.559 54.717 56.287 -0.018 0.000 1.029 47 K CB 1.339 33.827 32.500 -0.020 0.000 1.348 47 K HN 0.218 nan 8.250 nan 0.000 0.508 48 P HA 0.022 nan 4.420 nan 0.000 0.282 48 P C -0.231 177.071 177.300 0.003 0.000 1.274 48 P CA -0.289 62.800 63.100 -0.019 0.000 0.770 48 P CB 1.089 32.789 31.700 0.001 0.000 0.867 49 T N 6.545 121.104 114.554 0.008 0.000 2.934 49 T HA 0.057 4.407 4.350 -0.000 0.000 0.306 49 T C -0.931 173.785 174.700 0.026 0.000 1.042 49 T CA -0.754 61.355 62.100 0.016 0.000 1.145 49 T CB -0.003 68.878 68.868 0.022 0.000 0.982 49 T HN 0.356 nan 8.240 nan 0.000 0.544 50 P HA -0.138 nan 4.420 nan 0.000 0.216 50 P C 0.443 177.757 177.300 0.024 0.000 1.150 50 P CA 1.248 64.358 63.100 0.017 0.000 0.843 50 P CB 0.078 31.784 31.700 0.010 0.000 0.787 51 E N -0.334 119.883 120.200 0.027 0.000 2.321 51 E HA 0.315 4.665 4.350 -0.000 0.000 0.189 51 E C 1.217 177.849 176.600 0.053 0.000 1.125 51 E CA 0.359 56.778 56.400 0.032 0.000 1.005 51 E CB -1.242 28.474 29.700 0.026 0.000 1.140 51 E HN 0.174 nan 8.360 nan 0.000 0.457 52 G N 1.117 109.958 108.800 0.067 0.000 2.258 52 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.274 52 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.274 52 G C -0.216 174.800 174.900 0.193 0.000 1.021 52 G CA 0.534 45.704 45.100 0.117 0.000 0.798 52 G HN 0.313 nan 8.290 nan 0.000 0.507 53 D N -1.018 119.462 120.400 0.134 0.000 2.451 53 D HA 0.636 5.276 4.640 -0.000 0.000 0.259 53 D C 0.320 176.652 176.300 0.054 0.000 1.201 53 D CA -0.353 53.736 54.000 0.148 0.000 1.028 53 D CB 0.744 41.593 40.800 0.081 0.000 1.095 53 D HN 0.012 nan 8.370 nan 0.000 0.539 54 L N 1.506 122.703 121.223 -0.043 0.000 2.457 54 L HA 0.214 4.554 4.340 -0.000 0.000 0.266 54 L C -0.558 176.229 176.870 -0.139 0.000 0.979 54 L CA -0.366 54.359 54.840 -0.192 0.000 0.857 54 L CB 1.186 42.931 42.059 -0.524 0.000 1.213 54 L HN 0.461 nan 8.230 nan 0.000 0.418 55 E N 5.206 125.350 120.200 -0.094 0.000 2.257 55 E HA 0.323 4.672 4.350 -0.000 0.000 0.278 55 E C -1.035 175.511 176.600 -0.091 0.000 1.049 55 E CA -0.249 56.108 56.400 -0.072 0.000 0.876 55 E CB 0.782 30.456 29.700 -0.044 0.000 1.035 55 E HN 0.525 nan 8.360 nan 0.000 0.419 56 I N 5.445 125.958 120.570 -0.094 0.000 2.389 56 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 56 I C -0.842 175.233 176.117 -0.069 0.000 0.999 56 I CA -0.999 60.238 61.300 -0.106 0.000 1.129 56 I CB 1.347 39.255 38.000 -0.152 0.000 1.288 56 I HN 0.426 nan 8.210 nan 0.000 0.444 57 L N 8.090 129.281 121.223 -0.053 0.000 2.282 57 L HA 0.633 4.972 4.340 -0.000 0.000 0.288 57 L C -0.537 176.316 176.870 -0.030 0.000 1.033 57 L CA -0.270 54.548 54.840 -0.036 0.000 0.807 57 L CB 1.253 43.295 42.059 -0.028 0.000 1.209 57 L HN 0.448 nan 8.230 nan 0.000 0.423 58 L N 1.791 123.002 121.223 -0.020 0.000 2.568 58 L HA 0.791 5.131 4.340 -0.000 0.000 0.257 58 L C -1.175 175.707 176.870 0.021 0.000 1.024 58 L CA -0.899 53.941 54.840 -0.000 0.000 0.854 58 L CB 1.880 43.934 42.059 -0.008 0.000 1.460 58 L HN 0.354 nan 8.230 nan 0.000 0.409 59 Q N 0.732 120.572 119.800 0.067 0.000 2.266 59 Q HA 0.799 5.139 4.340 -0.000 0.000 0.261 59 Q C -1.100 175.010 176.000 0.184 0.000 0.985 59 Q CA -0.562 55.298 55.803 0.096 0.000 0.873 59 Q CB 2.008 30.793 28.738 0.078 0.000 1.306 59 Q HN 0.606 nan 8.270 nan 0.000 0.447 60 K N 0.511 121.000 120.400 0.147 0.000 2.553 60 K HA 0.244 4.564 4.320 -0.000 0.000 0.250 60 K C -1.909 174.806 176.600 0.193 0.000 0.953 60 K CA -0.605 55.793 56.287 0.185 0.000 0.800 60 K CB 0.939 33.489 32.500 0.084 0.000 1.243 60 K HN 0.688 nan 8.250 nan 0.000 0.435 61 W N 5.518 126.894 121.300 0.126 0.000 2.724 61 W HA 0.176 4.836 4.660 -0.000 0.000 0.347 61 W C -0.990 175.563 176.519 0.057 0.000 1.338 61 W CA 0.382 57.780 57.345 0.089 0.000 1.450 61 W CB 0.411 29.940 29.460 0.116 0.000 1.534 61 W HN 0.729 nan 8.180 nan 0.000 0.508 62 E N 4.122 124.226 120.200 -0.161 0.000 2.199 62 E HA 0.073 4.422 4.350 -0.000 0.000 0.265 62 E C -0.389 176.110 176.600 -0.169 0.000 0.882 62 E CA -0.710 55.642 56.400 -0.080 0.000 0.759 62 E CB 0.882 30.546 29.700 -0.060 0.000 1.148 62 E HN 0.433 nan 8.360 nan 0.000 0.412 63 N N 2.251 120.931 118.700 -0.034 0.000 2.642 63 N HA -0.228 4.512 4.740 -0.000 0.000 0.269 63 N C 0.336 175.803 175.510 -0.072 0.000 1.073 63 N CA 0.841 53.879 53.050 -0.021 0.000 0.748 63 N CB -0.758 37.705 38.487 -0.040 0.000 0.894 63 N HN 0.922 nan 8.380 nan 0.000 0.548 64 G N 0.048 108.891 108.800 0.072 0.000 2.305 64 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.287 64 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.287 64 G C -0.205 174.517 174.900 -0.297 0.000 1.036 64 G CA 1.069 46.331 45.100 0.270 0.000 0.887 64 G HN 1.041 nan 8.290 nan 0.000 0.505 65 E N -2.637 116.665 120.200 -1.497 0.000 2.393 65 E HA 0.318 4.668 4.350 -0.000 0.000 0.282 65 E C -0.643 174.978 176.600 -1.631 0.000 1.096 65 E CA -0.858 54.463 56.400 -1.799 0.000 0.866 65 E CB 0.105 29.401 29.700 -0.673 0.000 1.232 65 E HN 0.523 nan 8.360 nan 0.000 0.431 66 c N 2.420 120.302 118.600 -1.197 0.000 2.624 66 c HA 0.661 5.231 4.570 -0.000 0.000 0.397 66 c C 0.306 174.244 174.090 -0.253 0.000 1.331 66 c CA 0.479 56.563 56.329 -0.409 0.000 1.716 66 c CB -1.599 40.876 42.510 -0.058 0.000 2.452 66 c HN 0.563 nan 8.230 nan 0.000 0.586 67 A N 7.391 130.110 122.820 -0.169 0.000 2.303 67 A HA 0.601 4.921 4.320 -0.000 0.000 0.320 67 A C -0.451 177.104 177.584 -0.048 0.000 1.192 67 A CA -0.424 51.546 52.037 -0.112 0.000 0.821 67 A CB 0.710 19.641 19.000 -0.116 0.000 1.188 67 A HN 0.859 nan 8.150 nan 0.000 0.492 68 Q N 1.598 121.372 119.800 -0.043 0.000 2.304 68 Q HA 0.346 4.685 4.340 -0.000 0.000 0.260 68 Q C -0.762 175.223 176.000 -0.024 0.000 0.965 68 Q CA 0.175 55.963 55.803 -0.025 0.000 0.898 68 Q CB 0.996 29.717 28.738 -0.028 0.000 1.196 68 Q HN 0.518 nan 8.270 nan 0.000 0.402 69 K N 1.223 121.614 120.400 -0.016 0.000 2.281 69 K HA 0.441 4.760 4.320 -0.000 0.000 0.242 69 K C -0.730 175.857 176.600 -0.022 0.000 0.971 69 K CA -0.624 55.652 56.287 -0.018 0.000 0.834 69 K CB 1.670 34.163 32.500 -0.012 0.000 1.181 69 K HN 0.242 nan 8.250 nan 0.000 0.435 70 K N 2.501 122.887 120.400 -0.023 0.000 2.545 70 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 70 K C -1.531 175.052 176.600 -0.028 0.000 0.948 70 K CA -0.689 55.582 56.287 -0.028 0.000 0.827 70 K CB 1.230 33.715 32.500 -0.025 0.000 1.128 70 K HN 0.579 nan 8.250 nan 0.000 0.429 71 I N 3.842 124.389 120.570 -0.038 0.000 2.646 71 I HA 0.443 4.613 4.170 -0.000 0.000 0.299 71 I C -1.286 174.802 176.117 -0.048 0.000 1.036 71 I CA -0.880 60.397 61.300 -0.038 0.000 1.074 71 I CB 1.191 39.166 38.000 -0.041 0.000 1.258 71 I HN 0.417 nan 8.210 nan 0.000 0.430 72 I N 6.647 127.196 120.570 -0.035 0.000 2.354 72 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 72 I C 0.092 176.193 176.117 -0.027 0.000 0.989 72 I CA -0.896 60.384 61.300 -0.033 0.000 1.188 72 I CB 0.974 38.966 38.000 -0.012 0.000 1.342 72 I HN 0.708 nan 8.210 nan 0.000 0.457 73 A N 6.965 129.756 122.820 -0.047 0.000 2.258 73 A HA 0.538 4.857 4.320 -0.000 0.000 0.316 73 A C 0.110 177.761 177.584 0.113 0.000 1.279 73 A CA -0.693 51.342 52.037 -0.002 0.000 0.876 73 A CB 0.254 19.180 19.000 -0.124 0.000 1.170 73 A HN 0.681 nan 8.150 nan 0.000 0.520 74 E N 2.858 123.145 120.200 0.145 0.000 2.316 74 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 74 E C -0.046 176.699 176.600 0.243 0.000 1.029 74 E CA -0.520 55.974 56.400 0.156 0.000 0.871 74 E CB 1.094 30.842 29.700 0.079 0.000 1.022 74 E HN 0.749 nan 8.360 nan 0.000 0.418 75 K N 1.683 122.216 120.400 0.221 0.000 2.285 75 K HA 0.152 4.472 4.320 -0.000 0.000 0.255 75 K C -0.193 176.331 176.600 -0.126 0.000 1.000 75 K CA 0.058 56.349 56.287 0.005 0.000 0.887 75 K CB 0.736 33.245 32.500 0.015 0.000 0.997 75 K HN 0.355 nan 8.250 nan 0.000 0.510 76 T N -0.785 113.601 114.554 -0.279 0.000 2.812 76 T HA 0.159 4.508 4.350 -0.000 0.000 0.294 76 T C 0.328 174.932 174.700 -0.161 0.000 1.159 76 T CA -0.681 61.309 62.100 -0.184 0.000 1.008 76 T CB 1.467 70.218 68.868 -0.195 0.000 1.289 76 T HN 0.787 nan 8.240 nan 0.000 0.514 77 K N 0.828 121.165 120.400 -0.104 0.000 2.280 77 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 77 K C 0.267 176.810 176.600 -0.095 0.000 1.047 77 K CA 1.427 57.666 56.287 -0.082 0.000 0.942 77 K CB -0.226 32.243 32.500 -0.053 0.000 0.739 77 K HN 0.514 nan 8.250 nan 0.000 0.457 78 I N 1.909 122.406 120.570 -0.121 0.000 2.353 78 I HA 0.195 4.364 4.170 -0.000 0.000 0.293 78 I C -1.958 174.034 176.117 -0.209 0.000 0.992 78 I CA -2.705 58.522 61.300 -0.121 0.000 1.268 78 I CB 1.750 39.698 38.000 -0.088 0.000 1.387 78 I HN -0.082 nan 8.210 nan 0.000 0.478 79 P HA 0.031 nan 4.420 nan 0.000 0.241 79 P C 0.741 177.936 177.300 -0.175 0.000 1.191 79 P CA 0.386 63.369 63.100 -0.195 0.000 0.771 79 P CB 0.394 32.059 31.700 -0.059 0.000 0.929 80 A N -1.228 121.527 122.820 -0.109 0.000 2.390 80 A HA 0.276 4.596 4.320 -0.000 0.000 0.232 80 A C 0.506 178.126 177.584 0.059 0.000 1.233 80 A CA 0.242 52.305 52.037 0.043 0.000 0.907 80 A CB 0.251 19.287 19.000 0.060 0.000 0.967 80 A HN 0.012 nan 8.150 nan 0.000 0.512 81 V N 0.894 120.707 119.914 -0.168 0.000 2.448 81 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 81 V C -1.140 174.767 176.094 -0.313 0.000 1.025 81 V CA -0.471 61.779 62.300 -0.083 0.000 0.859 81 V CB 1.053 32.843 31.823 -0.055 0.000 0.988 81 V HN 0.310 nan 8.190 nan 0.000 0.431 82 F N 2.760 122.708 119.950 -0.003 0.000 2.593 82 F HA 0.616 5.143 4.527 -0.001 0.000 0.320 82 F C 0.066 175.861 175.800 -0.007 0.000 1.060 82 F CA -1.018 56.976 58.000 -0.010 0.000 0.940 82 F CB 1.841 40.826 39.000 -0.025 0.000 1.268 82 F HN 0.260 nan 8.300 nan 0.000 0.475 83 K N 2.387 122.889 120.400 0.170 0.000 2.274 83 K HA 0.473 4.793 4.320 -0.000 0.000 0.262 83 K C -1.077 175.573 176.600 0.085 0.000 0.961 83 K CA -0.576 55.770 56.287 0.097 0.000 0.833 83 K CB 1.279 33.812 32.500 0.054 0.000 1.102 83 K HN 0.560 nan 8.250 nan 0.000 0.436 84 I N 3.741 124.347 120.570 0.059 0.000 2.648 84 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 84 I C -0.349 175.783 176.117 0.025 0.000 1.153 84 I CA -0.081 61.237 61.300 0.031 0.000 1.426 84 I CB 0.623 38.633 38.000 0.017 0.000 1.381 84 I HN 0.517 nan 8.210 nan 0.000 0.571 85 D N 6.988 127.398 120.400 0.018 0.000 2.416 85 D HA 0.530 5.169 4.640 -0.000 0.000 0.240 85 D C -0.050 176.256 176.300 0.010 0.000 1.250 85 D CA -0.171 53.838 54.000 0.015 0.000 0.967 85 D CB 0.268 41.075 40.800 0.012 0.000 1.059 85 D HN 0.626 nan 8.370 nan 0.000 0.512 86 A N 1.821 124.648 122.820 0.012 0.000 2.506 86 A HA 0.533 4.852 4.320 -0.000 0.000 0.305 86 A C -1.348 176.242 177.584 0.011 0.000 1.166 86 A CA -0.901 51.141 52.037 0.009 0.000 0.638 86 A CB 0.631 19.637 19.000 0.009 0.000 1.336 86 A HN 0.412 nan 8.150 nan 0.000 0.493 87 L N 0.226 121.454 121.223 0.010 0.000 2.469 87 L HA 0.331 4.670 4.340 -0.000 0.000 0.253 87 L C 0.421 177.298 176.870 0.012 0.000 1.143 87 L CA 0.221 55.067 54.840 0.010 0.000 0.804 87 L CB 0.718 42.782 42.059 0.008 0.000 1.214 87 L HN 1.031 nan 8.230 nan 0.000 0.476 88 N N 0.710 119.416 118.700 0.011 0.000 2.696 88 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 88 N C -0.585 174.933 175.510 0.013 0.000 1.090 88 N CA 0.730 53.787 53.050 0.011 0.000 0.716 88 N CB -1.011 37.483 38.487 0.012 0.000 1.020 88 N HN 0.569 nan 8.380 nan 0.000 0.548 89 E N 0.110 120.318 120.200 0.014 0.000 1.055 89 E HA -0.297 4.053 4.350 -0.000 0.000 0.364 89 E C -0.998 175.615 176.600 0.022 0.000 1.205 89 E CA 0.912 57.322 56.400 0.017 0.000 1.369 89 E CB -0.171 29.538 29.700 0.015 0.000 0.324 89 E HN 0.395 nan 8.360 nan 0.000 0.364 90 N N 4.125 122.841 118.700 0.027 0.000 2.442 90 N HA 0.181 4.921 4.740 -0.000 0.000 0.274 90 N C -0.760 174.778 175.510 0.046 0.000 1.002 90 N CA -0.561 52.510 53.050 0.034 0.000 0.910 90 N CB 1.228 39.734 38.487 0.032 0.000 1.244 90 N HN 0.210 nan 8.380 nan 0.000 0.492 91 K N 1.453 121.883 120.400 0.052 0.000 2.143 91 K HA 0.444 4.764 4.320 -0.000 0.000 0.272 91 K C -0.874 175.782 176.600 0.094 0.000 1.001 91 K CA -0.448 55.880 56.287 0.068 0.000 0.915 91 K CB 1.362 33.894 32.500 0.053 0.000 1.047 91 K HN 0.150 nan 8.250 nan 0.000 0.458 92 V N 5.603 125.594 119.914 0.128 0.000 2.378 92 V HA 0.344 4.464 4.120 -0.000 0.000 0.288 92 V C -1.103 175.113 176.094 0.203 0.000 1.016 92 V CA -0.880 61.515 62.300 0.159 0.000 0.840 92 V CB 1.224 33.106 31.823 0.098 0.000 0.994 92 V HN 0.550 nan 8.190 nan 0.000 0.431 93 L N 5.986 127.324 121.223 0.192 0.000 2.313 93 L HA 0.581 4.921 4.340 -0.000 0.000 0.283 93 L C -0.165 176.823 176.870 0.196 0.000 1.013 93 L CA -0.451 54.492 54.840 0.171 0.000 0.816 93 L CB 1.843 43.969 42.059 0.113 0.000 1.236 93 L HN 0.329 nan 8.230 nan 0.000 0.419 94 V N 4.654 124.676 119.914 0.180 0.000 2.368 94 V HA 0.111 4.231 4.120 -0.000 0.000 0.266 94 V C 1.003 177.160 176.094 0.105 0.000 1.045 94 V CA -0.290 62.097 62.300 0.145 0.000 0.899 94 V CB 1.063 32.961 31.823 0.124 0.000 1.006 94 V HN 0.626 nan 8.190 nan 0.000 0.470 95 L N 2.819 124.104 121.223 0.104 0.000 2.068 95 L HA 0.277 4.617 4.340 -0.000 0.000 0.204 95 L C 0.726 177.642 176.870 0.076 0.000 1.076 95 L CA 1.444 56.335 54.840 0.085 0.000 0.753 95 L CB -0.275 41.839 42.059 0.093 0.000 0.910 95 L HN 0.853 nan 8.230 nan 0.000 0.439 96 D N -2.744 117.705 120.400 0.081 0.000 2.734 96 D HA 0.410 5.050 4.640 -0.000 0.000 0.224 96 D C -1.030 175.270 176.300 -0.001 0.000 1.222 96 D CA -0.165 53.883 54.000 0.080 0.000 0.761 96 D CB 1.432 42.349 40.800 0.195 0.000 1.569 96 D HN -0.088 nan 8.370 nan 0.000 0.477 97 T N 0.607 115.009 114.554 -0.252 0.000 2.786 97 T HA 0.462 4.812 4.350 -0.000 0.000 0.316 97 T C -1.359 172.852 174.700 -0.815 0.000 1.503 97 T CA -0.332 61.371 62.100 -0.660 0.000 1.019 97 T CB 1.184 69.724 68.868 -0.547 0.000 1.415 97 T HN 0.396 nan 8.240 nan 0.000 0.496 98 D N 0.572 120.440 120.400 -0.887 0.000 2.513 98 D HA 0.176 4.816 4.640 -0.000 0.000 0.222 98 D C 0.634 176.859 176.300 -0.126 0.000 1.210 98 D CA -0.120 53.612 54.000 -0.448 0.000 0.825 98 D CB -0.358 40.297 40.800 -0.243 0.000 1.037 98 D HN 0.628 nan 8.370 nan 0.000 0.506 99 Y N -0.029 120.273 120.300 0.004 0.000 3.299 99 Y HA -0.347 4.203 4.550 -0.000 0.000 0.448 99 Y C 1.452 177.430 175.900 0.131 0.000 1.224 99 Y CA 1.652 59.844 58.100 0.153 0.000 2.431 99 Y CB -1.494 37.008 38.460 0.070 0.000 0.866 99 Y HN 0.163 nan 8.280 nan 0.000 0.499 100 K N -0.648 119.861 120.400 0.181 0.000 2.373 100 K HA 0.242 4.561 4.320 -0.000 0.000 0.200 100 K C 1.246 177.872 176.600 0.042 0.000 1.054 100 K CA 0.564 56.886 56.287 0.057 0.000 1.065 100 K CB 0.456 32.995 32.500 0.066 0.000 0.886 100 K HN 0.293 nan 8.250 nan 0.000 0.546 101 K N -1.481 118.996 120.400 0.128 0.000 2.625 101 K HA 0.165 4.484 4.320 -0.000 0.000 0.202 101 K C -0.507 176.346 176.600 0.421 0.000 1.412 101 K CA 0.038 56.453 56.287 0.212 0.000 0.989 101 K CB 0.550 33.197 32.500 0.246 0.000 1.682 101 K HN 0.025 nan 8.250 nan 0.000 0.496 102 Y N -0.686 119.806 120.300 0.321 0.000 2.634 102 Y HA 0.804 5.354 4.550 -0.000 0.000 0.340 102 Y C -1.354 174.629 175.900 0.137 0.000 1.058 102 Y CA -1.727 56.545 58.100 0.287 0.000 1.081 102 Y CB 1.357 39.889 38.460 0.121 0.000 1.295 102 Y HN -0.124 nan 8.280 nan 0.000 0.487 103 L N 2.771 124.001 121.223 0.012 0.000 2.596 103 L HA 0.501 4.841 4.340 -0.000 0.000 0.265 103 L C -2.069 174.801 176.870 0.001 0.000 0.962 103 L CA -0.493 54.211 54.840 -0.226 0.000 0.891 103 L CB 1.414 42.996 42.059 -0.795 0.000 1.248 103 L HN 0.766 nan 8.230 nan 0.000 0.410 104 L N 5.908 127.206 121.223 0.124 0.000 2.257 104 L HA 0.539 4.879 4.340 -0.000 0.000 0.290 104 L C -0.577 176.375 176.870 0.137 0.000 1.044 104 L CA -0.443 54.464 54.840 0.112 0.000 0.810 104 L CB 0.620 42.789 42.059 0.184 0.000 1.193 104 L HN 0.544 nan 8.230 nan 0.000 0.425 105 F N 1.511 121.447 119.950 -0.023 0.000 2.603 105 F HA 0.843 5.370 4.527 -0.000 0.000 0.317 105 F C -0.665 175.153 175.800 0.030 0.000 1.066 105 F CA -1.099 56.891 58.000 -0.018 0.000 0.941 105 F CB 1.173 40.122 39.000 -0.084 0.000 1.291 105 F HN 0.277 nan 8.300 nan 0.000 0.472 106 c N 2.298 120.980 118.600 0.137 0.000 2.848 106 c HA 0.751 5.321 4.570 -0.000 0.000 0.317 106 c C -0.631 173.569 174.090 0.184 0.000 1.260 106 c CA -0.859 55.499 56.329 0.048 0.000 1.656 106 c CB 2.076 44.605 42.510 0.031 0.000 2.174 106 c HN 0.952 nan 8.230 nan 0.000 0.479 107 M N 2.484 122.152 119.600 0.113 0.000 2.106 107 M HA 0.347 4.827 4.480 -0.000 0.000 0.288 107 M C -1.257 175.081 176.300 0.062 0.000 0.941 107 M CA 0.103 55.474 55.300 0.119 0.000 0.934 107 M CB 1.200 33.878 32.600 0.130 0.000 1.551 107 M HN 0.876 nan 8.290 nan 0.000 0.437 108 E N 2.638 122.871 120.200 0.055 0.000 2.260 108 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 108 E C -1.151 175.465 176.600 0.027 0.000 0.887 108 E CA -0.764 55.655 56.400 0.031 0.000 0.777 108 E CB 1.414 31.128 29.700 0.023 0.000 1.205 108 E HN 0.685 nan 8.360 nan 0.000 0.414 109 N N 2.793 121.505 118.700 0.020 0.000 2.383 109 N HA -0.060 4.680 4.740 -0.000 0.000 0.295 109 N C -0.386 175.132 175.510 0.013 0.000 1.281 109 N CA -0.183 52.877 53.050 0.017 0.000 1.048 109 N CB 0.256 38.751 38.487 0.014 0.000 1.455 109 N HN 0.449 nan 8.380 nan 0.000 0.488 110 S N 2.379 118.088 115.700 0.016 0.000 3.185 110 S HA -0.051 4.419 4.470 -0.000 0.000 0.242 110 S C 0.941 175.546 174.600 0.008 0.000 0.824 110 S CA 0.105 58.312 58.200 0.012 0.000 1.754 110 S CB -0.191 63.017 63.200 0.014 0.000 1.443 110 S HN 0.690 nan 8.310 nan 0.000 0.617 111 A N 0.936 123.759 122.820 0.005 0.000 2.010 111 A HA 0.475 4.795 4.320 -0.000 0.000 0.193 111 A C 0.452 178.036 177.584 -0.000 0.000 1.659 111 A CA -0.172 51.867 52.037 0.003 0.000 1.175 111 A CB 0.917 19.919 19.000 0.004 0.000 1.301 111 A HN 0.504 nan 8.150 nan 0.000 0.448 112 E N -1.706 118.492 120.200 -0.003 0.000 2.352 112 E HA 0.101 4.451 4.350 -0.000 0.000 0.278 112 E C -2.602 173.990 176.600 -0.013 0.000 1.197 112 E CA -0.934 55.462 56.400 -0.007 0.000 0.931 112 E CB 0.893 30.589 29.700 -0.008 0.000 1.237 112 E HN -0.092 nan 8.360 nan 0.000 0.417 113 P HA -0.275 nan 4.420 nan 0.000 0.228 113 P C 0.917 178.191 177.300 -0.043 0.000 0.821 113 P CA 1.289 64.370 63.100 -0.032 0.000 1.093 113 P CB 0.080 31.758 31.700 -0.037 0.000 0.688 114 E N -1.040 119.126 120.200 -0.057 0.000 2.472 114 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 114 E C 1.894 178.467 176.600 -0.045 0.000 1.046 114 E CA 0.364 56.718 56.400 -0.078 0.000 0.871 114 E CB -0.088 29.549 29.700 -0.104 0.000 0.806 114 E HN 0.102 nan 8.360 nan 0.000 0.533 115 Q N 0.647 120.432 119.800 -0.026 0.000 1.943 115 Q HA -0.135 4.205 4.340 -0.000 0.000 0.213 115 Q C 0.902 176.897 176.000 -0.009 0.000 1.017 115 Q CA 1.562 57.358 55.803 -0.012 0.000 0.874 115 Q CB -0.255 28.479 28.738 -0.007 0.000 0.960 115 Q HN 0.127 nan 8.270 nan 0.000 0.417 116 S N -0.525 115.170 115.700 -0.009 0.000 2.423 116 S HA 0.463 4.932 4.470 -0.000 0.000 0.213 116 S C -1.746 172.851 174.600 -0.005 0.000 1.131 116 S CA -0.769 57.429 58.200 -0.004 0.000 1.155 116 S CB -0.116 63.088 63.200 0.006 0.000 1.202 116 S HN 0.129 nan 8.310 nan 0.000 0.441 117 L N 3.909 125.122 121.223 -0.017 0.000 2.362 117 L HA 1.002 5.341 4.340 -0.000 0.000 0.271 117 L C -0.587 176.271 176.870 -0.020 0.000 1.002 117 L CA -0.332 54.497 54.840 -0.019 0.000 0.818 117 L CB 1.628 43.664 42.059 -0.039 0.000 1.298 117 L HN 0.825 nan 8.230 nan 0.000 0.420 118 A N 3.455 126.267 122.820 -0.013 0.000 2.488 118 A HA 0.767 5.086 4.320 -0.000 0.000 0.295 118 A C -1.298 176.252 177.584 -0.057 0.000 1.045 118 A CA -0.473 51.552 52.037 -0.021 0.000 0.703 118 A CB 0.992 19.988 19.000 -0.006 0.000 1.271 118 A HN 0.703 nan 8.150 nan 0.000 0.400 119 c N 0.827 119.387 118.600 -0.067 0.000 2.971 119 c HA 0.897 5.467 4.570 -0.000 0.000 0.310 119 c C -0.310 173.667 174.090 -0.188 0.000 1.285 119 c CA -0.544 55.696 56.329 -0.149 0.000 1.593 119 c CB 1.935 44.461 42.510 0.027 0.000 2.076 119 c HN 0.927 nan 8.230 nan 0.000 0.472 120 Q N -0.267 119.174 119.800 -0.598 0.000 2.456 120 Q HA 0.496 4.836 4.340 -0.000 0.000 0.283 120 Q C -1.453 174.025 176.000 -0.868 0.000 1.084 120 Q CA -0.439 54.956 55.803 -0.679 0.000 0.801 120 Q CB 2.376 30.700 28.738 -0.689 0.000 1.434 120 Q HN 0.805 nan 8.270 nan 0.000 0.419 121 C N 2.832 121.570 119.300 -0.937 0.000 2.291 121 C HA 0.559 5.019 4.460 -0.000 0.000 0.322 121 C C -0.531 174.344 174.990 -0.191 0.000 1.205 121 C CA -0.365 58.230 59.018 -0.705 0.000 1.495 121 C CB -0.998 26.172 27.740 -0.950 0.000 2.127 121 C HN 0.651 nan 8.230 nan 0.000 0.452 122 L N 6.615 127.813 121.223 -0.043 0.000 2.334 122 L HA 0.758 5.098 4.340 -0.000 0.000 0.277 122 L C 0.097 177.183 176.870 0.359 0.000 1.075 122 L CA -0.239 54.679 54.840 0.131 0.000 0.804 122 L CB 1.529 43.484 42.059 -0.173 0.000 1.174 122 L HN 0.620 nan 8.230 nan 0.000 0.438 123 V N 0.311 120.585 119.914 0.600 0.000 2.971 123 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 123 V C 0.503 176.925 176.094 0.546 0.000 1.130 123 V CA -0.965 61.681 62.300 0.576 0.000 0.964 123 V CB 2.213 34.211 31.823 0.291 0.000 1.029 123 V HN 0.673 nan 8.190 nan 0.000 0.427 124 R N 1.135 121.761 120.500 0.211 0.000 2.189 124 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 124 R C 0.840 177.189 176.300 0.082 0.000 1.074 124 R CA 1.303 57.354 56.100 -0.081 0.000 0.991 124 R CB -0.314 29.817 30.300 -0.283 0.000 0.883 124 R HN 0.993 nan 8.270 nan 0.000 0.457 125 T N -1.024 113.505 114.554 -0.041 0.000 2.924 125 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 125 T C -2.520 171.748 174.700 -0.719 0.000 1.045 125 T CA -2.031 59.897 62.100 -0.287 0.000 1.015 125 T CB 2.847 71.628 68.868 -0.145 0.000 1.103 125 T HN -0.131 nan 8.240 nan 0.000 0.496 126 P HA 0.276 nan 4.420 nan 0.000 0.235 126 P C -0.558 176.548 177.300 -0.323 0.000 1.725 126 P CA -0.150 62.472 63.100 -0.796 0.000 0.894 126 P CB -0.185 31.178 31.700 -0.562 0.000 1.704 127 E N -0.152 119.907 120.200 -0.235 0.000 2.227 127 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 127 E C -0.271 176.293 176.600 -0.060 0.000 0.907 127 E CA -1.370 54.964 56.400 -0.111 0.000 0.786 127 E CB 2.784 32.436 29.700 -0.079 0.000 1.191 127 E HN -0.062 nan 8.360 nan 0.000 0.411 128 V N 0.178 120.076 119.914 -0.027 0.000 2.461 128 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 128 V C -0.436 175.663 176.094 0.009 0.000 1.047 128 V CA -0.366 61.936 62.300 0.003 0.000 0.955 128 V CB 1.328 33.158 31.823 0.013 0.000 0.988 128 V HN 0.606 nan 8.190 nan 0.000 0.471 129 D N 3.996 124.410 120.400 0.024 0.000 2.454 129 D HA 0.287 4.926 4.640 -0.000 0.000 0.225 129 D C 0.545 176.857 176.300 0.019 0.000 1.081 129 D CA -0.221 53.795 54.000 0.028 0.000 0.864 129 D CB 1.536 42.369 40.800 0.055 0.000 1.040 129 D HN 0.698 nan 8.370 nan 0.000 0.517 130 D N 2.191 122.598 120.400 0.012 0.000 2.218 130 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 130 D C 1.639 177.935 176.300 -0.008 0.000 0.976 130 D CA 0.586 54.591 54.000 0.008 0.000 0.853 130 D CB 0.283 41.087 40.800 0.006 0.000 0.939 130 D HN 0.696 nan 8.370 nan 0.000 0.481 131 E N 1.258 121.449 120.200 -0.015 0.000 2.038 131 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 131 E C 1.940 178.464 176.600 -0.126 0.000 1.000 131 E CA 1.412 57.783 56.400 -0.047 0.000 0.803 131 E CB -0.077 29.609 29.700 -0.023 0.000 0.750 131 E HN 0.120 nan 8.360 nan 0.000 0.448 132 A N 1.219 123.960 122.820 -0.131 0.000 1.933 132 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 132 A C 2.390 179.919 177.584 -0.090 0.000 1.175 132 A CA 1.208 53.106 52.037 -0.231 0.000 0.628 132 A CB -0.550 18.416 19.000 -0.055 0.000 0.814 132 A HN 0.335 nan 8.150 nan 0.000 0.444 133 L N -1.123 120.101 121.223 0.001 0.000 2.179 133 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 133 L C 2.501 179.427 176.870 0.095 0.000 1.096 133 L CA 1.020 55.923 54.840 0.106 0.000 0.779 133 L CB -0.444 41.669 42.059 0.090 0.000 0.922 133 L HN 0.456 nan 8.230 nan 0.000 0.443 134 E N 0.605 120.813 120.200 0.014 0.000 2.012 134 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 134 E C 2.149 178.738 176.600 -0.018 0.000 1.007 134 E CA 1.655 58.049 56.400 -0.010 0.000 0.816 134 E CB 0.019 29.701 29.700 -0.031 0.000 0.762 134 E HN 0.325 nan 8.360 nan 0.000 0.451 135 K N 0.012 120.378 120.400 -0.056 0.000 2.113 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 135 K C 1.937 178.550 176.600 0.023 0.000 1.047 135 K CA 1.412 57.660 56.287 -0.066 0.000 0.928 135 K CB -0.323 32.054 32.500 -0.206 0.000 0.716 135 K HN 0.097 nan 8.250 nan 0.000 0.446 136 F N 2.597 122.477 119.950 -0.117 0.000 2.069 136 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 136 F C 1.580 177.343 175.800 -0.062 0.000 1.113 136 F CA 1.687 59.639 58.000 -0.079 0.000 1.214 136 F CB -0.351 38.611 39.000 -0.063 0.000 0.978 136 F HN 0.051 nan 8.300 nan 0.000 0.474 137 D N 0.019 120.320 120.400 -0.165 0.000 2.149 137 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 137 D C 2.160 178.349 176.300 -0.185 0.000 0.972 137 D CA 1.001 54.837 54.000 -0.274 0.000 0.835 137 D CB -0.239 40.475 40.800 -0.143 0.000 0.966 137 D HN 0.237 nan 8.370 nan 0.000 0.476 138 K N 1.287 121.625 120.400 -0.104 0.000 1.991 138 K HA -0.102 4.217 4.320 -0.000 0.000 0.212 138 K C 2.111 178.660 176.600 -0.085 0.000 1.049 138 K CA 1.462 57.703 56.287 -0.077 0.000 0.932 138 K CB -0.480 31.993 32.500 -0.046 0.000 0.717 138 K HN 0.033 nan 8.250 nan 0.000 0.441 139 A N 0.055 122.830 122.820 -0.075 0.000 1.986 139 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 139 A C 1.847 179.368 177.584 -0.106 0.000 1.171 139 A CA 1.485 53.487 52.037 -0.059 0.000 0.640 139 A CB -0.414 18.582 19.000 -0.007 0.000 0.811 139 A HN 0.194 nan 8.150 nan 0.000 0.451 140 L N 0.000 121.106 121.223 -0.196 0.000 2.446 140 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 140 L C 2.382 179.154 176.870 -0.163 0.000 1.116 140 L CA 1.574 56.278 54.840 -0.226 0.000 0.844 140 L CB -0.450 41.364 42.059 -0.409 0.000 0.970 140 L HN 0.617 nan 8.230 nan 0.000 0.457 141 K N 0.333 120.652 120.400 -0.135 0.000 2.144 141 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 141 K C 1.611 178.166 176.600 -0.075 0.000 1.047 141 K CA 1.998 58.228 56.287 -0.096 0.000 0.927 141 K CB -0.376 32.079 32.500 -0.074 0.000 0.716 141 K HN 0.227 nan 8.250 nan 0.000 0.454 142 A N 1.422 124.200 122.820 -0.070 0.000 2.123 142 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 142 A C 1.129 178.675 177.584 -0.065 0.000 1.152 142 A CA -0.057 51.947 52.037 -0.056 0.000 0.728 142 A CB -0.077 18.897 19.000 -0.044 0.000 0.814 142 A HN 0.231 nan 8.150 nan 0.000 0.464 143 L N 0.653 121.824 121.223 -0.086 0.000 2.357 143 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 143 L C -1.914 174.883 176.870 -0.122 0.000 1.080 143 L CA -1.900 52.881 54.840 -0.099 0.000 0.803 143 L CB 0.912 42.904 42.059 -0.111 0.000 1.174 143 L HN 0.050 nan 8.230 nan 0.000 0.443 144 P HA 0.100 nan 4.420 nan 0.000 0.225 144 P C -0.548 176.513 177.300 -0.399 0.000 1.768 144 P CA -0.243 62.712 63.100 -0.242 0.000 0.943 144 P CB 0.139 31.703 31.700 -0.227 0.000 1.936 145 M N 1.050 120.498 119.600 -0.252 0.000 2.233 145 M HA 0.147 4.627 4.480 -0.000 0.000 0.350 145 M C 1.017 177.262 176.300 -0.092 0.000 1.176 145 M CA 0.219 55.404 55.300 -0.192 0.000 1.150 145 M CB -0.157 32.365 32.600 -0.130 0.000 1.530 145 M HN 0.181 nan 8.290 nan 0.000 0.459 146 H N 1.015 120.062 119.070 -0.037 0.000 3.622 146 H HA 0.487 5.043 4.556 -0.000 0.000 0.259 146 H C -0.624 174.689 175.328 -0.025 0.000 1.145 146 H CA -0.031 55.999 56.048 -0.030 0.000 1.178 146 H CB 1.069 30.818 29.762 -0.022 0.000 1.542 146 H HN 0.594 nan 8.280 nan 0.000 0.586 147 I N 0.526 121.152 120.570 0.094 0.000 2.647 147 I HA 0.468 4.637 4.170 -0.000 0.000 0.295 147 I C -1.114 175.021 176.117 0.029 0.000 1.078 147 I CA -0.814 60.515 61.300 0.048 0.000 1.048 147 I CB 2.157 40.183 38.000 0.044 0.000 1.239 147 I HN -0.083 nan 8.210 nan 0.000 0.421 148 R N 7.669 128.181 120.500 0.021 0.000 2.508 148 R HA 0.543 4.882 4.340 -0.000 0.000 0.283 148 R C -2.344 173.963 176.300 0.012 0.000 1.120 148 R CA -0.560 55.559 56.100 0.031 0.000 0.958 148 R CB 1.316 31.619 30.300 0.006 0.000 1.215 148 R HN 0.680 nan 8.270 nan 0.000 0.427 149 L N 1.823 123.065 121.223 0.032 0.000 2.330 149 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 149 L C -0.088 176.730 176.870 -0.086 0.000 1.013 149 L CA -0.874 53.910 54.840 -0.093 0.000 0.816 149 L CB 2.244 44.251 42.059 -0.087 0.000 1.287 149 L HN 0.552 nan 8.230 nan 0.000 0.435 150 S N 0.342 115.841 115.700 -0.334 0.000 2.541 150 S HA 0.779 5.248 4.470 -0.000 0.000 0.271 150 S C -1.340 172.967 174.600 -0.488 0.000 1.133 150 S CA -0.446 57.639 58.200 -0.192 0.000 0.876 150 S CB 1.376 64.546 63.200 -0.049 0.000 1.105 150 S HN 0.299 nan 8.310 nan 0.000 0.470 151 F N 2.032 122.018 119.950 0.059 0.000 2.611 151 F HA 0.547 5.074 4.527 -0.000 0.000 0.324 151 F C 0.314 176.095 175.800 -0.032 0.000 1.061 151 F CA -1.019 56.988 58.000 0.011 0.000 0.954 151 F CB 1.432 40.410 39.000 -0.037 0.000 1.301 151 F HN 0.596 nan 8.300 nan 0.000 0.482 152 N N 0.301 119.077 118.700 0.126 0.000 2.477 152 N HA 0.519 5.259 4.740 -0.000 0.000 0.284 152 N C -2.632 172.883 175.510 0.008 0.000 1.182 152 N CA -2.164 50.912 53.050 0.043 0.000 0.949 152 N CB 0.715 39.215 38.487 0.023 0.000 1.204 152 N HN 0.065 nan 8.380 nan 0.000 0.526 153 P HA -0.181 nan 4.420 nan 0.000 0.215 153 P C 0.994 178.272 177.300 -0.037 0.000 1.163 153 P CA 2.093 65.163 63.100 -0.050 0.000 0.894 153 P CB -0.063 31.608 31.700 -0.047 0.000 0.791 154 T N -0.653 113.892 114.554 -0.016 0.000 2.699 154 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 154 T C 1.866 176.562 174.700 -0.007 0.000 1.036 154 T CA 1.499 63.596 62.100 -0.005 0.000 1.147 154 T CB -0.718 68.153 68.868 0.004 0.000 0.862 154 T HN 0.310 nan 8.240 nan 0.000 0.446 155 Q N 0.105 119.899 119.800 -0.010 0.000 2.124 155 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 155 Q C 2.273 178.170 176.000 -0.172 0.000 0.977 155 Q CA 0.967 56.751 55.803 -0.032 0.000 0.850 155 Q CB -0.285 28.492 28.738 0.066 0.000 0.901 155 Q HN 0.484 nan 8.270 nan 0.000 0.429 156 L N 0.553 121.658 121.223 -0.197 0.000 2.362 156 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 156 L C 1.596 178.536 176.870 0.116 0.000 1.134 156 L CA 0.557 55.295 54.840 -0.170 0.000 0.807 156 L CB -0.043 41.992 42.059 -0.040 0.000 0.927 156 L HN 0.135 nan 8.230 nan 0.000 0.447 157 E N -0.055 120.187 120.200 0.070 0.000 2.463 157 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 157 E C -0.093 176.547 176.600 0.067 0.000 1.041 157 E CA 0.153 56.618 56.400 0.108 0.000 0.879 157 E CB 0.515 30.258 29.700 0.072 0.000 0.997 157 E HN 0.398 nan 8.360 nan 0.000 0.478 158 E N 0.790 121.020 120.200 0.049 0.000 2.207 158 E HA 0.151 4.501 4.350 -0.000 0.000 0.270 158 E C -0.406 176.215 176.600 0.034 0.000 0.927 158 E CA -0.585 55.838 56.400 0.038 0.000 0.799 158 E CB 1.079 30.796 29.700 0.028 0.000 1.172 158 E HN -0.143 nan 8.360 nan 0.000 0.404 159 Q N 1.219 121.031 119.800 0.020 0.000 2.300 159 Q HA -0.000 4.339 4.340 -0.000 0.000 0.280 159 Q C 0.025 175.991 176.000 -0.057 0.000 1.033 159 Q CA 0.297 56.095 55.803 -0.008 0.000 0.903 159 Q CB 0.635 29.383 28.738 0.017 0.000 1.195 159 Q HN 0.842 nan 8.270 nan 0.000 0.386 160 c N 2.999 121.447 118.600 -0.254 0.000 4.259 160 c HA -0.185 4.385 4.570 -0.000 0.000 0.294 160 c C 0.395 174.043 174.090 -0.735 0.000 1.459 160 c CA 0.600 56.524 56.329 -0.675 0.000 2.016 160 c CB -2.530 39.995 42.510 0.024 0.000 1.274 160 c HN 1.021 nan 8.230 nan 0.000 0.792 161 H N -2.795 115.917 119.070 -0.596 0.000 2.861 161 H HA -0.225 4.331 4.556 -0.000 0.000 0.289 161 H C 0.432 175.683 175.328 -0.129 0.000 1.176 161 H CA 1.672 57.487 56.048 -0.388 0.000 1.146 161 H CB -1.914 27.420 29.762 -0.713 0.000 1.330 161 H HN 0.919 nan 8.280 nan 0.000 0.379 162 I N 0.000 120.568 120.570 -0.003 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.307 61.300 0.012 0.000 1.566 162 I CB 0.000 38.003 38.000 0.005 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494