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 3dll_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIMPQSRLDV ADNSGAREIM CIRVLNSGIG GKGLTTGGGG NKRYAHVGDI DATA SEQUENCE IVASVKDAAP RGAVKAGDVV KAVVVRTSHA IKRADGSTIR FDRNAAVIIN DATA SEQUENCE NQGEPRGTRV FGPVARELRD RRFMKIVSLA PEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 1 M CB 0.000 32.279 32.600 -0.534 0.000 1.302 2 I N 4.829 125.368 120.570 -0.052 0.000 2.562 2 I HA 0.773 4.943 4.170 0.000 0.000 0.301 2 I C -0.042 176.085 176.117 0.017 0.000 1.003 2 I CA -0.610 60.693 61.300 0.005 0.000 1.127 2 I CB 1.960 39.950 38.000 -0.017 0.000 1.304 2 I HN 1.017 nan 8.210 nan 0.000 0.446 3 M N 3.930 123.540 119.600 0.017 0.000 2.813 3 M HA 0.570 5.050 4.480 0.000 0.000 0.270 3 M C -2.945 173.335 176.300 -0.034 0.000 1.267 3 M CA -1.984 53.295 55.300 -0.035 0.000 0.822 3 M CB 1.452 34.021 32.600 -0.051 0.000 1.671 3 M HN -0.007 nan 8.290 nan 0.000 0.468 4 P HA 0.009 nan 4.420 nan 0.000 0.253 4 P C -0.419 176.867 177.300 -0.024 0.000 1.159 4 P CA 1.226 64.301 63.100 -0.041 0.000 0.779 4 P CB 0.242 31.910 31.700 -0.054 0.000 0.745 5 Q N 0.576 120.367 119.800 -0.016 0.000 2.411 5 Q HA -0.142 4.198 4.340 0.000 0.000 0.176 5 Q C 0.065 176.065 176.000 -0.000 0.000 0.587 5 Q CA 0.946 56.745 55.803 -0.007 0.000 1.335 5 Q CB -2.016 26.718 28.738 -0.006 0.000 1.086 5 Q HN 0.371 nan 8.270 nan 0.000 1.017 6 S N 0.956 116.657 115.700 0.002 0.000 2.437 6 S HA 0.261 4.731 4.470 0.000 0.000 0.304 6 S C -0.259 174.343 174.600 0.004 0.000 1.167 6 S CA -0.210 57.996 58.200 0.010 0.000 1.106 6 S CB 0.112 63.321 63.200 0.014 0.000 1.099 6 S HN 0.199 nan 8.310 nan 0.000 0.524 7 R N 3.789 124.292 120.500 0.005 0.000 2.288 7 R HA 0.234 4.574 4.340 0.000 0.000 0.330 7 R C -0.455 175.845 176.300 -0.001 0.000 1.069 7 R CA -0.356 55.743 56.100 -0.001 0.000 0.941 7 R CB 0.275 30.574 30.300 -0.001 0.000 0.998 7 R HN 0.406 nan 8.270 nan 0.000 0.452 8 L N 1.553 122.772 121.223 -0.006 0.000 2.635 8 L HA 0.354 4.694 4.340 0.000 0.000 0.250 8 L C 0.231 177.091 176.870 -0.016 0.000 1.117 8 L CA -0.031 54.804 54.840 -0.009 0.000 0.834 8 L CB 0.724 42.777 42.059 -0.010 0.000 1.544 8 L HN 0.441 nan 8.230 nan 0.000 0.511 9 D N -0.829 119.559 120.400 -0.021 0.000 2.342 9 D HA 0.518 5.158 4.640 0.000 0.000 0.243 9 D C -1.164 175.113 176.300 -0.039 0.000 1.019 9 D CA -0.207 53.774 54.000 -0.032 0.000 0.864 9 D CB 2.196 42.979 40.800 -0.027 0.000 1.315 9 D HN 0.078 nan 8.370 nan 0.000 0.468 10 V N 1.049 120.928 119.914 -0.057 0.000 2.394 10 V HA 0.526 4.646 4.120 0.000 0.000 0.282 10 V C 1.100 177.146 176.094 -0.081 0.000 1.031 10 V CA -0.618 61.643 62.300 -0.064 0.000 0.881 10 V CB 1.095 32.869 31.823 -0.081 0.000 0.982 10 V HN 0.715 nan 8.190 nan 0.000 0.451 11 A N 3.357 126.156 122.820 -0.035 0.000 1.984 11 A HA 0.082 4.402 4.320 0.000 0.000 0.214 11 A C 0.910 178.509 177.584 0.025 0.000 1.173 11 A CA 0.687 52.737 52.037 0.022 0.000 0.673 11 A CB -0.387 18.659 19.000 0.076 0.000 0.830 11 A HN 0.978 nan 8.150 nan 0.000 0.453 12 D N -0.035 120.368 120.400 0.006 0.000 2.357 12 D HA 0.158 4.798 4.640 0.000 0.000 0.242 12 D C 0.152 176.383 176.300 -0.115 0.000 1.153 12 D CA 0.000 54.017 54.000 0.028 0.000 0.918 12 D CB 0.123 40.931 40.800 0.014 0.000 1.181 12 D HN 0.283 nan 8.370 nan 0.000 0.435 13 N N -0.606 118.071 118.700 -0.039 0.000 2.421 13 N HA -0.098 4.642 4.740 0.000 0.000 0.201 13 N C 0.797 176.270 175.510 -0.062 0.000 1.198 13 N CA 0.190 53.182 53.050 -0.097 0.000 0.838 13 N CB -0.350 38.167 38.487 0.050 0.000 1.011 13 N HN 0.384 nan 8.380 nan 0.000 0.463 14 S N -1.474 114.193 115.700 -0.055 0.000 2.559 14 S HA -0.017 4.453 4.470 0.000 0.000 0.250 14 S C 1.680 176.251 174.600 -0.047 0.000 0.977 14 S CA 0.702 58.877 58.200 -0.042 0.000 0.958 14 S CB -0.986 62.189 63.200 -0.041 0.000 0.751 14 S HN 0.701 nan 8.310 nan 0.000 0.534 15 G N 0.185 108.947 108.800 -0.063 0.000 2.254 15 G HA2 -0.057 3.903 3.960 0.000 0.000 0.225 15 G HA3 -0.057 3.903 3.960 0.000 0.000 0.225 15 G C 0.160 175.025 174.900 -0.059 0.000 1.003 15 G CA -0.183 44.885 45.100 -0.054 0.000 0.622 15 G HN 1.504 nan 8.290 nan 0.000 0.507 16 A N 0.353 123.135 122.820 -0.064 0.000 2.260 16 A HA 0.793 5.113 4.320 0.000 0.000 0.308 16 A C 1.105 178.644 177.584 -0.076 0.000 1.254 16 A CA 0.364 52.366 52.037 -0.059 0.000 0.874 16 A CB 0.520 19.491 19.000 -0.048 0.000 1.153 16 A HN 0.379 nan 8.150 nan 0.000 0.527 17 R N 0.889 121.348 120.500 -0.069 0.000 2.075 17 R HA 0.059 4.399 4.340 0.000 0.000 0.226 17 R C 0.483 176.746 176.300 -0.062 0.000 1.114 17 R CA 1.209 57.264 56.100 -0.076 0.000 0.972 17 R CB 0.312 30.575 30.300 -0.062 0.000 0.869 17 R HN 0.843 nan 8.270 nan 0.000 0.437 18 E N 0.759 120.931 120.200 -0.046 0.000 2.343 18 E HA 0.241 4.591 4.350 0.000 0.000 0.278 18 E C -1.468 175.114 176.600 -0.029 0.000 0.910 18 E CA -0.722 55.657 56.400 -0.035 0.000 0.757 18 E CB 1.596 31.279 29.700 -0.027 0.000 1.218 18 E HN -0.006 nan 8.360 nan 0.000 0.435 19 I N 0.960 121.516 120.570 -0.025 0.000 2.730 19 I HA 0.481 4.651 4.170 0.000 0.000 0.298 19 I C -0.820 175.287 176.117 -0.015 0.000 1.089 19 I CA -1.340 59.948 61.300 -0.020 0.000 1.041 19 I CB 1.246 39.233 38.000 -0.021 0.000 1.235 19 I HN 0.774 nan 8.210 nan 0.000 0.423 20 M N 5.480 125.072 119.600 -0.014 0.000 2.209 20 M HA 0.418 4.898 4.480 0.000 0.000 0.355 20 M C -0.225 176.068 176.300 -0.012 0.000 1.171 20 M CA -0.123 55.171 55.300 -0.011 0.000 1.069 20 M CB 1.271 33.865 32.600 -0.010 0.000 1.622 20 M HN 0.916 nan 8.290 nan 0.000 0.459 21 C N 5.215 124.508 119.300 -0.011 0.000 2.727 21 C HA 0.192 4.652 4.460 0.000 0.000 0.401 21 C C 1.297 176.276 174.990 -0.017 0.000 1.294 21 C CA -0.114 58.895 59.018 -0.015 0.000 2.134 21 C CB -0.143 27.587 27.740 -0.017 0.000 2.724 21 C HN 1.058 nan 8.230 nan 0.000 0.677 22 I N 1.272 121.830 120.570 -0.019 0.000 4.770 22 I HA 0.385 4.555 4.170 0.000 0.000 0.327 22 I C 0.334 176.435 176.117 -0.026 0.000 1.271 22 I CA 0.056 61.344 61.300 -0.021 0.000 1.320 22 I CB -0.096 37.894 38.000 -0.017 0.000 1.319 22 I HN 0.770 nan 8.210 nan 0.000 0.462 23 R N 0.397 120.882 120.500 -0.026 0.000 2.907 23 R HA 0.270 4.610 4.340 0.000 0.000 0.246 23 R C -1.657 174.625 176.300 -0.029 0.000 1.082 23 R CA -0.418 55.663 56.100 -0.032 0.000 1.003 23 R CB 2.109 32.393 30.300 -0.028 0.000 1.261 23 R HN -0.135 nan 8.270 nan 0.000 0.474 24 V N 6.294 126.182 119.914 -0.043 0.000 2.338 24 V HA 0.177 4.297 4.120 0.000 0.000 0.255 24 V C 0.205 176.283 176.094 -0.027 0.000 1.082 24 V CA -0.269 62.006 62.300 -0.041 0.000 0.951 24 V CB 0.238 32.019 31.823 -0.070 0.000 1.102 24 V HN 0.408 nan 8.190 nan 0.000 0.489 25 L N 3.234 124.451 121.223 -0.010 0.000 2.488 25 L HA 0.410 4.750 4.340 0.000 0.000 0.249 25 L C 0.900 177.773 176.870 0.004 0.000 1.151 25 L CA -0.145 54.694 54.840 -0.002 0.000 0.806 25 L CB 0.056 42.120 42.059 0.009 0.000 1.261 25 L HN 0.422 nan 8.230 nan 0.000 0.484 26 N N -0.111 118.594 118.700 0.008 0.000 3.229 26 N HA 0.061 4.801 4.740 0.000 0.000 0.275 26 N C -0.449 175.069 175.510 0.015 0.000 1.225 26 N CA -0.155 52.902 53.050 0.011 0.000 1.119 26 N CB 0.103 38.595 38.487 0.009 0.000 1.392 26 N HN 0.693 nan 8.380 nan 0.000 0.520 27 S N 0.557 116.270 115.700 0.021 0.000 3.425 27 S HA -0.211 4.259 4.470 0.000 0.000 0.146 27 S C 1.510 176.128 174.600 0.031 0.000 0.347 27 S CA 0.233 58.454 58.200 0.035 0.000 1.403 27 S CB -1.238 61.954 63.200 -0.014 0.000 0.835 27 S HN 0.672 nan 8.310 nan 0.000 0.245 28 G N 0.627 109.455 108.800 0.046 0.000 2.601 28 G HA2 -0.047 3.913 3.960 0.000 0.000 0.214 28 G HA3 -0.047 3.913 3.960 0.000 0.000 0.214 28 G C 0.476 175.413 174.900 0.063 0.000 1.132 28 G CA 0.281 45.406 45.100 0.042 0.000 0.761 28 G HN 0.772 nan 8.290 nan 0.000 0.550 29 I N 0.096 120.731 120.570 0.108 0.000 3.245 29 I HA 0.351 4.521 4.170 0.000 0.000 0.290 29 I C 1.116 177.283 176.117 0.084 0.000 1.269 29 I CA 1.103 62.504 61.300 0.169 0.000 1.383 29 I CB 0.337 38.556 38.000 0.365 0.000 1.337 29 I HN 0.581 nan 8.210 nan 0.000 0.599 30 G N 3.668 112.526 108.800 0.096 0.000 2.756 30 G HA2 0.421 4.381 3.960 0.000 0.000 0.272 30 G HA3 0.421 4.381 3.960 0.000 0.000 0.272 30 G C -0.151 174.773 174.900 0.040 0.000 1.128 30 G CA 0.058 45.191 45.100 0.055 0.000 1.145 30 G HN 1.817 nan 8.290 nan 0.000 0.545 31 G N -0.453 108.373 108.800 0.043 0.000 2.393 31 G HA2 0.509 4.469 3.960 0.000 0.000 0.264 31 G HA3 0.509 4.469 3.960 0.000 0.000 0.264 31 G C -0.284 174.633 174.900 0.029 0.000 1.221 31 G CA -0.315 44.804 45.100 0.031 0.000 0.912 31 G HN 0.492 nan 8.290 nan 0.000 0.483 32 K N 1.453 121.867 120.400 0.023 0.000 3.006 32 K HA 0.463 4.783 4.320 0.000 0.000 0.265 32 K C 0.651 177.265 176.600 0.022 0.000 1.279 32 K CA 0.808 57.106 56.287 0.020 0.000 1.229 32 K CB -0.335 32.173 32.500 0.014 0.000 1.555 32 K HN 1.425 nan 8.250 nan 0.000 0.300 33 G N 0.505 109.323 108.800 0.030 0.000 2.549 33 G HA2 -0.220 3.740 3.960 0.000 0.000 0.404 33 G HA3 -0.220 3.740 3.960 0.000 0.000 0.404 33 G C -0.600 174.329 174.900 0.049 0.000 1.292 33 G CA -1.127 43.994 45.100 0.034 0.000 0.935 33 G HN 0.245 nan 8.290 nan 0.000 0.512 34 L N 1.618 122.873 121.223 0.054 0.000 2.525 34 L HA 0.342 4.682 4.340 0.000 0.000 0.278 34 L C 1.945 178.843 176.870 0.047 0.000 1.218 34 L CA 0.581 55.462 54.840 0.069 0.000 0.878 34 L CB 0.383 42.483 42.059 0.068 0.000 1.127 34 L HN 1.081 nan 8.230 nan 0.000 0.492 35 T N -0.831 113.750 114.554 0.045 0.000 2.891 35 T HA 0.437 4.787 4.350 0.000 0.000 0.294 35 T C 0.139 174.854 174.700 0.026 0.000 1.065 35 T CA -0.562 61.556 62.100 0.030 0.000 0.936 35 T CB 1.382 70.265 68.868 0.025 0.000 1.415 35 T HN 0.641 nan 8.240 nan 0.000 0.572 36 T N -1.428 113.137 114.554 0.018 0.000 2.823 36 T HA 0.625 4.975 4.350 0.000 0.000 0.279 36 T C 0.782 175.489 174.700 0.012 0.000 0.998 36 T CA -0.448 61.661 62.100 0.015 0.000 0.994 36 T CB 0.723 69.598 68.868 0.011 0.000 0.960 36 T HN 1.110 nan 8.240 nan 0.000 0.448 37 G N 1.311 110.118 108.800 0.012 0.000 2.707 37 G HA2 0.231 4.191 3.960 0.000 0.000 0.275 37 G HA3 0.231 4.191 3.960 0.000 0.000 0.275 37 G C 0.865 175.769 174.900 0.006 0.000 0.494 37 G CA -0.297 44.808 45.100 0.008 0.000 1.110 37 G HN 1.291 nan 8.290 nan 0.000 0.236 38 G N 1.707 110.510 108.800 0.006 0.000 3.353 38 G HA2 0.620 4.580 3.960 0.000 0.000 0.247 38 G HA3 0.620 4.580 3.960 0.000 0.000 0.247 38 G C 0.824 175.726 174.900 0.003 0.000 1.025 38 G CA 0.643 45.746 45.100 0.005 0.000 1.863 38 G HN 1.884 nan 8.290 nan 0.000 0.635 39 G N -1.455 107.346 108.800 0.001 0.000 2.525 39 G HA2 0.339 4.299 3.960 0.000 0.000 0.685 39 G HA3 0.339 4.299 3.960 0.000 0.000 0.685 39 G C 0.514 175.411 174.900 -0.005 0.000 1.285 39 G CA -0.194 44.906 45.100 -0.001 0.000 0.849 39 G HN 0.904 nan 8.290 nan 0.000 0.653 40 G N -0.044 108.751 108.800 -0.008 0.000 3.279 40 G HA2 0.351 4.311 3.960 0.000 0.000 0.230 40 G HA3 0.351 4.311 3.960 0.000 0.000 0.230 40 G C 0.786 175.673 174.900 -0.022 0.000 1.230 40 G CA 1.047 46.138 45.100 -0.014 0.000 0.891 40 G HN 0.723 nan 8.290 nan 0.000 0.518 41 N N 0.428 119.115 118.700 -0.021 0.000 2.477 41 N HA 0.132 4.872 4.740 0.000 0.000 0.167 41 N C -0.014 175.472 175.510 -0.039 0.000 1.351 41 N CA -0.401 52.630 53.050 -0.032 0.000 1.087 41 N CB -0.136 38.338 38.487 -0.022 0.000 1.263 41 N HN 0.083 nan 8.380 nan 0.000 0.408 42 K N 1.899 122.287 120.400 -0.020 0.000 5.728 42 K HA -0.188 4.132 4.320 0.000 0.000 0.427 42 K C 0.592 177.148 176.600 -0.073 0.000 1.056 42 K CA 0.412 56.693 56.287 -0.009 0.000 1.274 42 K CB -0.529 31.970 32.500 -0.002 0.000 1.831 42 K HN 0.549 nan 8.250 nan 0.000 0.384 43 R N 1.316 121.750 120.500 -0.109 0.000 2.276 43 R HA 0.012 4.352 4.340 0.000 0.000 0.203 43 R C -0.076 175.848 176.300 -0.627 0.000 1.017 43 R CA 0.739 56.632 56.100 -0.344 0.000 1.010 43 R CB 0.019 30.078 30.300 -0.402 0.000 0.900 43 R HN 0.434 nan 8.270 nan 0.000 0.469 44 Y N -0.567 119.667 120.300 -0.110 0.000 2.581 44 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 44 Y C -0.194 175.452 175.900 -0.424 0.000 1.036 44 Y CA -1.311 56.642 58.100 -0.244 0.000 1.042 44 Y CB 1.851 40.135 38.460 -0.294 0.000 1.289 44 Y HN 0.004 nan 8.280 nan 0.000 0.471 45 A N 1.435 124.087 122.820 -0.280 0.000 2.294 45 A HA 0.856 5.176 4.320 0.000 0.000 0.330 45 A C -1.095 176.120 177.584 -0.616 0.000 1.133 45 A CA -0.388 51.452 52.037 -0.329 0.000 0.836 45 A CB 0.765 19.688 19.000 -0.128 0.000 1.190 45 A HN 0.806 nan 8.150 nan 0.000 0.492 46 H N -0.675 118.392 119.070 -0.005 0.000 3.016 46 H HA 0.302 4.858 4.556 0.000 0.000 0.362 46 H C -0.604 174.724 175.328 0.000 0.000 1.233 46 H CA -0.632 55.403 56.048 -0.021 0.000 1.124 46 H CB 1.322 31.065 29.762 -0.032 0.000 1.850 46 H HN 0.668 nan 8.280 nan 0.000 0.549 47 V N 1.415 121.419 119.914 0.150 0.000 2.625 47 V HA 0.214 4.334 4.120 0.000 0.000 0.305 47 V C 1.112 177.244 176.094 0.063 0.000 1.055 47 V CA 1.979 64.332 62.300 0.087 0.000 1.209 47 V CB -0.438 31.439 31.823 0.091 0.000 0.877 47 V HN 1.191 nan 8.190 nan 0.000 0.489 48 G N 3.777 112.596 108.800 0.031 0.000 2.159 48 G HA2 -0.161 3.799 3.960 0.000 0.000 0.227 48 G HA3 -0.161 3.799 3.960 0.000 0.000 0.227 48 G C -0.115 174.715 174.900 -0.115 0.000 0.986 48 G CA 0.158 45.215 45.100 -0.072 0.000 0.651 48 G HN 0.856 nan 8.290 nan 0.000 0.523 49 D N -0.127 120.271 120.400 -0.004 0.000 2.299 49 D HA 0.665 5.305 4.640 0.000 0.000 0.243 49 D C 0.471 176.807 176.300 0.061 0.000 0.982 49 D CA -0.300 53.704 54.000 0.007 0.000 0.924 49 D CB 1.607 42.423 40.800 0.028 0.000 1.238 49 D HN 0.213 nan 8.370 nan 0.000 0.484 50 I N 1.935 122.547 120.570 0.071 0.000 2.412 50 I HA 0.406 4.576 4.170 0.000 0.000 0.296 50 I C 0.114 176.260 176.117 0.048 0.000 0.987 50 I CA -0.785 60.577 61.300 0.103 0.000 1.180 50 I CB 1.337 39.418 38.000 0.135 0.000 1.340 50 I HN 0.150 nan 8.210 nan 0.000 0.455 51 I N 3.433 124.026 120.570 0.038 0.000 2.730 51 I HA 0.620 4.790 4.170 0.000 0.000 0.298 51 I C -0.503 175.619 176.117 0.009 0.000 1.089 51 I CA -1.069 60.238 61.300 0.012 0.000 1.041 51 I CB 1.850 39.850 38.000 0.000 0.000 1.235 51 I HN 0.130 nan 8.210 nan 0.000 0.423 52 V N 3.318 123.232 119.914 -0.000 0.000 2.904 52 V HA 0.875 4.995 4.120 0.000 0.000 0.305 52 V C 0.502 176.591 176.094 -0.008 0.000 1.067 52 V CA -0.101 62.197 62.300 -0.003 0.000 1.044 52 V CB 1.240 33.060 31.823 -0.006 0.000 1.050 52 V HN 1.050 nan 8.190 nan 0.000 0.475 53 A N 1.832 124.646 122.820 -0.010 0.000 2.605 53 A HA 0.654 4.974 4.320 0.000 0.000 0.294 53 A C -0.611 176.965 177.584 -0.013 0.000 1.062 53 A CA -0.308 51.722 52.037 -0.012 0.000 0.682 53 A CB 1.634 20.626 19.000 -0.012 0.000 1.278 53 A HN 0.835 nan 8.150 nan 0.000 0.410 54 S N 0.734 116.425 115.700 -0.014 0.000 2.475 54 S HA 0.415 4.885 4.470 0.000 0.000 0.281 54 S C 0.115 174.706 174.600 -0.016 0.000 1.198 54 S CA -0.355 57.837 58.200 -0.014 0.000 1.063 54 S CB 0.487 63.679 63.200 -0.013 0.000 0.972 54 S HN 1.260 nan 8.310 nan 0.000 0.486 55 V N 7.992 127.896 119.914 -0.017 0.000 2.085 55 V HA 0.033 4.153 4.120 0.000 0.000 0.282 55 V C 1.676 177.759 176.094 -0.019 0.000 1.787 55 V CA -0.036 62.252 62.300 -0.020 0.000 1.715 55 V CB -1.308 30.502 31.823 -0.022 0.000 1.501 55 V HN 0.817 nan 8.190 nan 0.000 0.506 56 K N 1.980 122.370 120.400 -0.017 0.000 2.031 56 K HA -0.220 4.100 4.320 0.000 0.000 0.228 56 K C 0.258 176.848 176.600 -0.017 0.000 1.050 56 K CA 1.926 58.204 56.287 -0.015 0.000 0.980 56 K CB -0.144 32.347 32.500 -0.014 0.000 0.738 56 K HN 0.640 nan 8.250 nan 0.000 0.451 57 D N -1.357 119.031 120.400 -0.020 0.000 2.478 57 D HA 0.438 5.078 4.640 0.000 0.000 0.240 57 D C -1.427 174.857 176.300 -0.027 0.000 1.364 57 D CA -0.095 53.893 54.000 -0.021 0.000 0.987 57 D CB 1.701 42.491 40.800 -0.018 0.000 1.328 57 D HN 0.310 nan 8.370 nan 0.000 0.584 58 A N 1.272 124.075 122.820 -0.028 0.000 2.322 58 A HA 0.903 5.223 4.320 0.000 0.000 0.327 58 A C -0.057 177.507 177.584 -0.032 0.000 1.134 58 A CA -0.692 51.324 52.037 -0.035 0.000 0.831 58 A CB 1.142 20.121 19.000 -0.036 0.000 1.288 58 A HN 0.586 nan 8.150 nan 0.000 0.472 59 A N 1.500 124.297 122.820 -0.038 0.000 2.366 59 A HA 0.629 4.949 4.320 0.000 0.000 0.249 59 A C -2.063 175.505 177.584 -0.027 0.000 1.084 59 A CA -1.120 50.897 52.037 -0.033 0.000 0.794 59 A CB -0.526 18.450 19.000 -0.040 0.000 1.034 59 A HN 0.665 nan 8.150 nan 0.000 0.491 60 P HA 0.327 nan 4.420 nan 0.000 0.274 60 P C -0.902 176.389 177.300 -0.016 0.000 1.231 60 P CA -0.207 62.883 63.100 -0.016 0.000 0.790 60 P CB 0.481 32.174 31.700 -0.013 0.000 0.951 61 R N -0.149 120.343 120.500 -0.014 0.000 2.388 61 R HA 0.071 4.411 4.340 0.000 0.000 0.344 61 R C 0.107 176.397 176.300 -0.016 0.000 1.043 61 R CA 0.756 56.849 56.100 -0.012 0.000 0.776 61 R CB -2.117 28.177 30.300 -0.009 0.000 2.324 61 R HN 1.069 nan 8.270 nan 0.000 0.479 62 G N -0.707 108.084 108.800 -0.016 0.000 2.519 62 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 62 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 62 G C 0.244 175.133 174.900 -0.018 0.000 1.507 62 G CA -0.253 44.835 45.100 -0.020 0.000 0.806 62 G HN 0.369 nan 8.290 nan 0.000 0.523 63 A N -0.185 122.624 122.820 -0.018 0.000 1.873 63 A HA 0.360 4.680 4.320 0.000 0.000 0.215 63 A C 1.275 178.848 177.584 -0.018 0.000 1.186 63 A CA 1.807 53.834 52.037 -0.016 0.000 0.616 63 A CB -0.483 18.508 19.000 -0.016 0.000 0.823 63 A HN 1.257 nan 8.150 nan 0.000 0.442 64 V N 0.284 120.185 119.914 -0.023 0.000 2.607 64 V HA 0.427 4.547 4.120 0.000 0.000 0.289 64 V C 0.058 176.137 176.094 -0.024 0.000 1.053 64 V CA -0.236 62.049 62.300 -0.024 0.000 0.996 64 V CB 1.179 32.986 31.823 -0.028 0.000 0.995 64 V HN 0.540 nan 8.190 nan 0.000 0.476 65 K N 1.630 122.017 120.400 -0.021 0.000 2.283 65 K HA 0.795 5.115 4.320 0.000 0.000 0.257 65 K C -0.591 175.997 176.600 -0.019 0.000 1.066 65 K CA -0.708 55.567 56.287 -0.021 0.000 0.891 65 K CB 1.441 33.931 32.500 -0.017 0.000 1.438 65 K HN 0.733 nan 8.250 nan 0.000 0.464 66 A N 0.539 123.348 122.820 -0.018 0.000 2.522 66 A HA 0.422 4.742 4.320 0.000 0.000 0.256 66 A C 0.976 178.552 177.584 -0.014 0.000 1.086 66 A CA 1.186 53.213 52.037 -0.017 0.000 0.763 66 A CB -1.449 17.542 19.000 -0.015 0.000 1.024 66 A HN 0.916 nan 8.150 nan 0.000 0.502 67 G N 2.558 111.350 108.800 -0.014 0.000 2.141 67 G HA2 -0.166 3.794 3.960 0.000 0.000 0.242 67 G HA3 -0.166 3.794 3.960 0.000 0.000 0.242 67 G C -0.366 174.526 174.900 -0.013 0.000 0.982 67 G CA 0.153 45.245 45.100 -0.013 0.000 0.662 67 G HN 0.814 nan 8.290 nan 0.000 0.527 68 D N 0.317 120.708 120.400 -0.015 0.000 2.277 68 D HA 0.452 5.092 4.640 0.000 0.000 0.249 68 D C 0.504 176.795 176.300 -0.014 0.000 1.134 68 D CA -0.266 53.726 54.000 -0.014 0.000 0.863 68 D CB 1.936 42.727 40.800 -0.016 0.000 1.143 68 D HN 0.074 nan 8.370 nan 0.000 0.458 69 V N 3.346 123.252 119.914 -0.013 0.000 2.427 69 V HA 0.246 4.366 4.120 0.000 0.000 0.268 69 V C 0.369 176.456 176.094 -0.013 0.000 1.046 69 V CA -0.142 62.151 62.300 -0.012 0.000 0.970 69 V CB 0.660 32.477 31.823 -0.011 0.000 1.001 69 V HN 0.381 nan 8.190 nan 0.000 0.476 70 V N 3.101 123.007 119.914 -0.013 0.000 3.130 70 V HA 0.628 4.748 4.120 0.000 0.000 0.310 70 V C -0.547 175.540 176.094 -0.011 0.000 1.158 70 V CA -1.450 60.842 62.300 -0.014 0.000 1.029 70 V CB 2.214 34.026 31.823 -0.018 0.000 1.057 70 V HN 0.622 nan 8.190 nan 0.000 0.436 71 K N 1.443 121.837 120.400 -0.010 0.000 2.253 71 K HA 0.798 5.118 4.320 0.000 0.000 0.277 71 K C -0.327 176.270 176.600 -0.005 0.000 1.053 71 K CA -0.081 56.204 56.287 -0.002 0.000 0.892 71 K CB 1.631 34.133 32.500 0.002 0.000 1.102 71 K HN 1.058 nan 8.250 nan 0.000 0.469 72 A N 2.365 125.189 122.820 0.006 0.000 2.430 72 A HA 0.569 4.889 4.320 0.000 0.000 0.300 72 A C -1.297 176.316 177.584 0.048 0.000 1.124 72 A CA -0.727 51.314 52.037 0.007 0.000 0.766 72 A CB 1.871 20.870 19.000 -0.002 0.000 1.328 72 A HN 0.461 nan 8.150 nan 0.000 0.424 73 V N 2.004 121.958 119.914 0.067 0.000 2.398 73 V HA 0.507 4.627 4.120 0.000 0.000 0.286 73 V C -0.348 175.806 176.094 0.100 0.000 1.026 73 V CA -0.442 61.956 62.300 0.164 0.000 0.868 73 V CB 1.300 33.352 31.823 0.383 0.000 0.982 73 V HN 0.753 nan 8.190 nan 0.000 0.443 74 V N 7.316 127.277 119.914 0.077 0.000 2.637 74 V HA 0.166 4.287 4.120 0.000 0.000 0.296 74 V C 1.005 177.120 176.094 0.035 0.000 1.046 74 V CA 0.791 63.111 62.300 0.033 0.000 1.066 74 V CB 1.152 32.987 31.823 0.020 0.000 0.968 74 V HN 0.988 nan 8.190 nan 0.000 0.483 75 V N 1.232 121.133 119.914 -0.021 0.000 3.382 75 V HA 0.504 4.624 4.120 0.000 0.000 0.296 75 V C 0.422 176.376 176.094 -0.233 0.000 1.529 75 V CA -0.119 62.145 62.300 -0.059 0.000 1.048 75 V CB -0.060 31.745 31.823 -0.030 0.000 0.878 75 V HN 0.801 nan 8.190 nan 0.000 0.442 76 R N 1.227 121.575 120.500 -0.254 0.000 2.515 76 R HA 0.645 4.985 4.340 0.000 0.000 0.278 76 R C -1.282 174.929 176.300 -0.150 0.000 1.107 76 R CA 0.236 56.039 56.100 -0.495 0.000 0.945 76 R CB 2.285 32.252 30.300 -0.556 0.000 1.219 76 R HN 0.487 nan 8.270 nan 0.000 0.434 77 T N -1.455 113.113 114.554 0.023 0.000 2.879 77 T HA 0.168 4.518 4.350 0.000 0.000 0.290 77 T C 0.666 175.509 174.700 0.238 0.000 0.993 77 T CA -0.722 61.462 62.100 0.140 0.000 0.975 77 T CB 1.962 70.938 68.868 0.180 0.000 0.981 77 T HN 0.312 nan 8.240 nan 0.000 0.439 78 S N 0.630 116.437 115.700 0.178 0.000 2.500 78 S HA -0.070 4.400 4.470 0.000 0.000 0.239 78 S C 1.249 175.949 174.600 0.167 0.000 0.989 78 S CA 0.913 59.212 58.200 0.165 0.000 0.951 78 S CB -0.657 62.609 63.200 0.111 0.000 0.759 78 S HN 0.830 nan 8.310 nan 0.000 0.523 79 H N 0.769 119.894 119.070 0.091 0.000 4.447 79 H HA 0.481 5.037 4.556 0.000 0.000 0.280 79 H C 0.100 175.475 175.328 0.078 0.000 1.046 79 H CA 1.177 57.265 56.048 0.068 0.000 0.928 79 H CB -0.010 29.796 29.762 0.074 0.000 2.073 79 H HN 0.235 nan 8.280 nan 0.000 1.375 80 A N 0.331 123.235 122.820 0.140 0.000 2.540 80 A HA 0.307 4.627 4.320 0.000 0.000 0.315 80 A C -1.349 176.321 177.584 0.143 0.000 1.037 80 A CA -0.443 51.624 52.037 0.051 0.000 0.940 80 A CB 0.225 19.149 19.000 -0.128 0.000 1.262 80 A HN 0.623 nan 8.150 nan 0.000 0.377 81 I N 1.561 122.212 120.570 0.135 0.000 2.428 81 I HA 0.673 4.843 4.170 0.000 0.000 0.296 81 I C -0.384 175.758 176.117 0.043 0.000 0.985 81 I CA -0.415 60.949 61.300 0.107 0.000 1.260 81 I CB 1.516 39.592 38.000 0.126 0.000 1.389 81 I HN 0.756 nan 8.210 nan 0.000 0.484 82 K N 7.911 128.324 120.400 0.021 0.000 2.507 82 K HA 0.456 4.776 4.320 0.000 0.000 0.253 82 K C -0.703 175.895 176.600 -0.004 0.000 0.969 82 K CA -0.640 55.648 56.287 0.001 0.000 0.908 82 K CB 1.037 33.532 32.500 -0.008 0.000 1.127 82 K HN 0.684 nan 8.250 nan 0.000 0.437 83 R N 2.118 122.616 120.500 -0.002 0.000 2.582 83 R HA 0.183 4.523 4.340 0.000 0.000 0.271 83 R C 1.175 177.471 176.300 -0.007 0.000 1.078 83 R CA 0.128 56.227 56.100 -0.003 0.000 1.127 83 R CB 0.619 30.920 30.300 0.001 0.000 1.038 83 R HN 0.727 nan 8.270 nan 0.000 0.500 84 A N 2.396 125.212 122.820 -0.007 0.000 2.032 84 A HA -0.259 4.061 4.320 0.000 0.000 0.221 84 A C 1.723 179.302 177.584 -0.008 0.000 1.165 84 A CA 2.063 54.095 52.037 -0.008 0.000 0.645 84 A CB -0.703 18.293 19.000 -0.007 0.000 0.807 84 A HN 0.993 nan 8.150 nan 0.000 0.453 85 D N -2.024 118.372 120.400 -0.007 0.000 2.117 85 D HA 0.061 4.701 4.640 0.000 0.000 0.197 85 D C 1.410 177.704 176.300 -0.010 0.000 0.987 85 D CA 1.873 55.868 54.000 -0.008 0.000 0.829 85 D CB -0.403 40.393 40.800 -0.008 0.000 0.961 85 D HN 0.819 nan 8.370 nan 0.000 0.460 86 G N 0.346 109.139 108.800 -0.012 0.000 2.624 86 G HA2 -0.217 3.743 3.960 0.000 0.000 0.190 86 G HA3 -0.217 3.743 3.960 0.000 0.000 0.190 86 G C 0.485 175.375 174.900 -0.018 0.000 1.008 86 G CA 0.429 45.521 45.100 -0.014 0.000 0.731 86 G HN 0.766 nan 8.290 nan 0.000 0.478 87 S N 0.067 115.756 115.700 -0.018 0.000 2.592 87 S HA 0.573 5.043 4.470 0.000 0.000 0.256 87 S C 0.070 174.654 174.600 -0.027 0.000 1.369 87 S CA 1.304 59.489 58.200 -0.025 0.000 0.984 87 S CB 1.436 64.621 63.200 -0.025 0.000 0.919 87 S HN 0.787 nan 8.310 nan 0.000 0.576 88 T N 0.898 115.429 114.554 -0.039 0.000 2.916 88 T HA 0.632 4.982 4.350 0.000 0.000 0.305 88 T C -0.755 173.903 174.700 -0.070 0.000 1.119 88 T CA -0.529 61.545 62.100 -0.043 0.000 1.008 88 T CB 0.800 69.641 68.868 -0.046 0.000 1.129 88 T HN 0.646 nan 8.240 nan 0.000 0.480 89 I N 2.238 122.764 120.570 -0.073 0.000 3.002 89 I HA 0.810 4.980 4.170 0.000 0.000 0.310 89 I C -0.415 175.609 176.117 -0.155 0.000 1.087 89 I CA -1.234 59.965 61.300 -0.167 0.000 1.017 89 I CB 2.322 40.216 38.000 -0.176 0.000 1.226 89 I HN 0.636 nan 8.210 nan 0.000 0.443 90 R N 2.312 122.617 120.500 -0.325 0.000 2.736 90 R HA 0.550 4.890 4.340 0.000 0.000 0.250 90 R C -2.389 173.777 176.300 -0.223 0.000 1.098 90 R CA -0.716 55.317 56.100 -0.111 0.000 0.978 90 R CB 0.732 31.005 30.300 -0.045 0.000 1.263 90 R HN 0.334 nan 8.270 nan 0.000 0.460 91 F N 1.006 120.975 119.950 0.031 0.000 2.538 91 F HA 0.409 4.936 4.527 0.000 0.000 0.325 91 F C 0.893 176.709 175.800 0.028 0.000 1.066 91 F CA -1.311 56.706 58.000 0.029 0.000 0.946 91 F CB 1.375 40.397 39.000 0.037 0.000 1.199 91 F HN 0.550 nan 8.300 nan 0.000 0.473 92 D N 0.289 120.815 120.400 0.211 0.000 2.158 92 D HA -0.115 4.525 4.640 0.000 0.000 0.197 92 D C 0.318 176.683 176.300 0.109 0.000 0.995 92 D CA 1.778 55.852 54.000 0.124 0.000 0.846 92 D CB 0.047 40.901 40.800 0.091 0.000 0.941 92 D HN 0.360 nan 8.370 nan 0.000 0.456 93 R N 0.699 121.267 120.500 0.114 0.000 2.513 93 R HA 0.308 4.648 4.340 0.000 0.000 0.301 93 R C -0.659 175.669 176.300 0.048 0.000 0.968 93 R CA -0.755 55.386 56.100 0.069 0.000 0.872 93 R CB 1.526 31.855 30.300 0.048 0.000 1.177 93 R HN 0.007 nan 8.270 nan 0.000 0.444 94 N N 1.510 120.234 118.700 0.040 0.000 2.453 94 N HA 0.425 5.165 4.740 0.000 0.000 0.253 94 N C -0.604 174.896 175.510 -0.017 0.000 1.252 94 N CA -0.046 53.012 53.050 0.013 0.000 0.917 94 N CB 1.318 39.822 38.487 0.028 0.000 1.117 94 N HN 0.629 nan 8.380 nan 0.000 0.442 95 A N -0.781 122.011 122.820 -0.046 0.000 2.594 95 A HA 0.706 5.026 4.320 0.000 0.000 0.296 95 A C -1.311 176.247 177.584 -0.044 0.000 1.056 95 A CA -0.472 51.539 52.037 -0.043 0.000 0.693 95 A CB 0.896 19.867 19.000 -0.049 0.000 1.278 95 A HN 0.820 nan 8.150 nan 0.000 0.408 96 A N -0.084 122.720 122.820 -0.026 0.000 2.578 96 A HA 0.911 5.231 4.320 0.000 0.000 0.255 96 A C -1.035 176.543 177.584 -0.010 0.000 1.251 96 A CA -0.476 51.554 52.037 -0.011 0.000 0.882 96 A CB 1.107 20.108 19.000 0.001 0.000 1.416 96 A HN 1.686 nan 8.150 nan 0.000 0.462 97 V N 1.685 121.597 119.914 -0.003 0.000 2.454 97 V HA 0.222 4.342 4.120 0.000 0.000 0.267 97 V C -0.398 175.675 176.094 -0.035 0.000 0.993 97 V CA -0.202 62.088 62.300 -0.017 0.000 0.836 97 V CB 0.428 32.242 31.823 -0.015 0.000 1.055 97 V HN 0.667 nan 8.190 nan 0.000 0.452 98 I N 5.329 125.878 120.570 -0.034 0.000 3.087 98 I HA -0.063 4.107 4.170 0.000 0.000 0.318 98 I C 0.706 176.790 176.117 -0.054 0.000 1.209 98 I CA 1.138 62.416 61.300 -0.038 0.000 1.460 98 I CB -0.061 37.918 38.000 -0.036 0.000 1.306 98 I HN 0.606 nan 8.210 nan 0.000 0.560 99 I N 2.006 122.541 120.570 -0.058 0.000 4.092 99 I HA 0.613 4.783 4.170 0.000 0.000 0.245 99 I C -1.066 175.015 176.117 -0.060 0.000 1.044 99 I CA -0.948 60.304 61.300 -0.080 0.000 1.433 99 I CB 1.624 39.544 38.000 -0.133 0.000 1.312 99 I HN 0.654 nan 8.210 nan 0.000 0.417 100 N N 0.243 118.903 118.700 -0.066 0.000 2.324 100 N HA 0.214 4.954 4.740 0.000 0.000 0.285 100 N C -1.028 174.459 175.510 -0.038 0.000 1.076 100 N CA -0.690 52.334 53.050 -0.044 0.000 0.864 100 N CB 0.866 39.328 38.487 -0.042 0.000 1.632 100 N HN 0.514 nan 8.380 nan 0.000 0.478 101 N N 0.701 119.389 118.700 -0.021 0.000 2.919 101 N HA -0.128 4.612 4.740 0.000 0.000 0.206 101 N C -0.011 175.496 175.510 -0.005 0.000 1.563 101 N CA 0.794 53.839 53.050 -0.008 0.000 1.002 101 N CB -0.044 38.441 38.487 -0.003 0.000 1.209 101 N HN 0.600 nan 8.380 nan 0.000 0.456 102 Q N -2.716 117.073 119.800 -0.019 0.000 2.179 102 Q HA 0.243 4.583 4.340 0.000 0.000 0.244 102 Q C 1.292 177.275 176.000 -0.028 0.000 0.808 102 Q CA 0.638 56.433 55.803 -0.013 0.000 0.955 102 Q CB 1.112 29.841 28.738 -0.015 0.000 1.141 102 Q HN 0.321 nan 8.270 nan 0.000 0.485 103 G N 1.680 110.435 108.800 -0.075 0.000 2.391 103 G HA2 -0.210 3.750 3.960 0.000 0.000 0.204 103 G HA3 -0.210 3.750 3.960 0.000 0.000 0.204 103 G C 0.011 174.755 174.900 -0.260 0.000 1.012 103 G CA -0.119 44.877 45.100 -0.174 0.000 0.651 103 G HN 0.287 nan 8.290 nan 0.000 0.494 104 E N 3.197 123.307 120.200 -0.150 0.000 2.392 104 E HA 0.385 4.735 4.350 0.000 0.000 0.264 104 E C -2.423 174.093 176.600 -0.139 0.000 1.024 104 E CA -1.470 54.850 56.400 -0.133 0.000 0.903 104 E CB 1.085 30.741 29.700 -0.074 0.000 0.963 104 E HN 0.372 nan 8.360 nan 0.000 0.432 105 P HA 0.032 nan 4.420 nan 0.000 0.272 105 P C 0.020 177.281 177.300 -0.064 0.000 1.223 105 P CA -0.218 62.820 63.100 -0.104 0.000 0.784 105 P CB 0.857 32.509 31.700 -0.080 0.000 0.923 106 R N 0.716 121.184 120.500 -0.053 0.000 2.307 106 R HA 0.110 4.450 4.340 0.000 0.000 0.199 106 R C 1.302 177.588 176.300 -0.023 0.000 1.000 106 R CA 0.412 56.490 56.100 -0.037 0.000 1.023 106 R CB -0.127 30.152 30.300 -0.035 0.000 0.908 106 R HN 0.598 nan 8.270 nan 0.000 0.473 107 G N -0.908 107.883 108.800 -0.016 0.000 2.552 107 G HA2 0.167 4.127 3.960 0.000 0.000 0.318 107 G HA3 0.167 4.127 3.960 0.000 0.000 0.318 107 G C 0.564 175.473 174.900 0.015 0.000 1.240 107 G CA -0.391 44.712 45.100 0.005 0.000 1.002 107 G HN 0.113 nan 8.290 nan 0.000 0.493 108 T N -2.890 111.684 114.554 0.033 0.000 3.086 108 T HA 0.324 4.674 4.350 0.000 0.000 0.250 108 T C 0.601 175.329 174.700 0.047 0.000 1.074 108 T CA -0.095 62.024 62.100 0.031 0.000 0.988 108 T CB -0.315 68.572 68.868 0.032 0.000 0.988 108 T HN 0.901 nan 8.240 nan 0.000 0.530 109 R N -1.204 119.344 120.500 0.080 0.000 3.062 109 R HA 0.539 4.879 4.340 0.000 0.000 0.279 109 R C -2.390 174.026 176.300 0.193 0.000 1.003 109 R CA -0.964 55.195 56.100 0.099 0.000 0.872 109 R CB 0.570 30.912 30.300 0.071 0.000 1.280 109 R HN -0.022 nan 8.270 nan 0.000 0.516 110 V N 1.336 121.341 119.914 0.151 0.000 2.850 110 V HA 0.655 4.775 4.120 0.000 0.000 0.315 110 V C -0.886 175.373 176.094 0.275 0.000 1.064 110 V CA -0.609 61.833 62.300 0.236 0.000 0.979 110 V CB 1.580 33.466 31.823 0.106 0.000 1.039 110 V HN 0.534 nan 8.190 nan 0.000 0.452 111 F N 1.255 121.197 119.950 -0.012 0.000 2.495 111 F HA 0.785 5.312 4.527 0.000 0.000 0.327 111 F C 0.696 176.492 175.800 -0.007 0.000 1.103 111 F CA -0.194 57.803 58.000 -0.007 0.000 0.949 111 F CB 1.488 40.484 39.000 -0.007 0.000 1.142 111 F HN 0.854 nan 8.300 nan 0.000 0.457 112 G N 3.683 112.549 108.800 0.109 0.000 2.801 112 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 112 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 112 G C -2.761 172.174 174.900 0.058 0.000 1.507 112 G CA -1.347 43.803 45.100 0.083 0.000 0.980 112 G HN 0.504 nan 8.290 nan 0.000 0.589 113 P HA 0.355 nan 4.420 nan 0.000 0.273 113 P C 0.390 177.708 177.300 0.031 0.000 1.248 113 P CA 1.061 64.220 63.100 0.098 0.000 0.817 113 P CB 0.519 32.348 31.700 0.215 0.000 0.995 114 V N -5.768 114.184 119.914 0.063 0.000 3.077 114 V HA 0.744 4.864 4.120 0.000 0.000 0.299 114 V C -0.530 175.631 176.094 0.111 0.000 1.276 114 V CA -1.081 61.218 62.300 -0.001 0.000 0.993 114 V CB 1.139 32.974 31.823 0.020 0.000 1.076 114 V HN 0.795 nan 8.190 nan 0.000 0.434 115 A N 2.817 125.702 122.820 0.107 0.000 2.448 115 A HA 0.507 4.827 4.320 0.000 0.000 0.239 115 A C 1.132 178.790 177.584 0.124 0.000 1.080 115 A CA 0.516 52.670 52.037 0.195 0.000 0.779 115 A CB 0.112 19.215 19.000 0.173 0.000 1.026 115 A HN 1.328 nan 8.150 nan 0.000 0.499 116 R N 0.139 120.706 120.500 0.111 0.000 2.193 116 R HA -0.063 4.277 4.340 0.000 0.000 0.213 116 R C 1.573 177.908 176.300 0.057 0.000 1.055 116 R CA 1.424 57.568 56.100 0.074 0.000 0.995 116 R CB -0.160 30.175 30.300 0.058 0.000 0.893 116 R HN 0.911 nan 8.270 nan 0.000 0.459 117 E N 0.623 120.860 120.200 0.061 0.000 2.273 117 E HA -0.202 4.148 4.350 0.000 0.000 0.198 117 E C 1.566 178.174 176.600 0.013 0.000 1.002 117 E CA 0.974 57.395 56.400 0.035 0.000 0.828 117 E CB -0.001 29.727 29.700 0.047 0.000 0.747 117 E HN 0.458 nan 8.360 nan 0.000 0.491 118 L N 0.341 121.587 121.223 0.039 0.000 2.023 118 L HA -0.160 4.180 4.340 0.000 0.000 0.205 118 L C 2.890 179.788 176.870 0.046 0.000 1.073 118 L CA 1.461 56.327 54.840 0.043 0.000 0.745 118 L CB -0.618 41.519 42.059 0.129 0.000 0.900 118 L HN 0.210 nan 8.230 nan 0.000 0.435 119 R N 0.566 121.103 120.500 0.062 0.000 2.133 119 R HA -0.260 4.080 4.340 0.000 0.000 0.245 119 R C 1.715 178.030 176.300 0.026 0.000 1.137 119 R CA 2.403 58.536 56.100 0.055 0.000 0.947 119 R CB -0.688 29.640 30.300 0.046 0.000 0.865 119 R HN 0.371 nan 8.270 nan 0.000 0.437 120 D N 0.398 120.802 120.400 0.007 0.000 2.116 120 D HA -0.169 4.471 4.640 0.000 0.000 0.193 120 D C 1.292 177.568 176.300 -0.039 0.000 0.998 120 D CA 1.195 55.188 54.000 -0.012 0.000 0.836 120 D CB -0.213 40.577 40.800 -0.017 0.000 0.951 120 D HN 0.292 nan 8.370 nan 0.000 0.449 121 R N 0.936 121.385 120.500 -0.084 0.000 2.823 121 R HA 0.085 4.425 4.340 0.000 0.000 0.250 121 R C 0.290 176.488 176.300 -0.169 0.000 1.332 121 R CA -0.109 55.884 56.100 -0.178 0.000 1.259 121 R CB 0.133 30.242 30.300 -0.319 0.000 1.225 121 R HN 0.078 nan 8.270 nan 0.000 0.545 122 R N -1.291 119.196 120.500 -0.021 0.000 4.024 122 R HA -0.225 4.115 4.340 0.000 0.000 0.391 122 R C 0.512 176.956 176.300 0.239 0.000 1.157 122 R CA 0.933 57.079 56.100 0.077 0.000 1.215 122 R CB -2.745 27.594 30.300 0.064 0.000 1.738 122 R HN 0.411 nan 8.270 nan 0.000 0.566 123 F N 1.238 121.196 119.950 0.013 0.000 2.708 123 F HA -0.091 4.436 4.527 0.000 0.000 0.299 123 F C 2.094 177.901 175.800 0.012 0.000 1.289 123 F CA -0.518 57.489 58.000 0.012 0.000 1.444 123 F CB -0.110 38.898 39.000 0.013 0.000 1.086 123 F HN -0.056 nan 8.300 nan 0.000 0.528 124 M N 0.274 119.980 119.600 0.178 0.000 3.948 124 M HA -0.426 4.054 4.480 0.000 0.000 0.286 124 M C 2.217 178.550 176.300 0.055 0.000 0.972 124 M CA 1.999 57.355 55.300 0.093 0.000 1.017 124 M CB -1.609 31.032 32.600 0.068 0.000 1.295 124 M HN 0.164 nan 8.290 nan 0.000 0.629 125 K N 0.021 120.436 120.400 0.025 0.000 2.090 125 K HA -0.219 4.101 4.320 0.000 0.000 0.218 125 K C 1.993 178.590 176.600 -0.006 0.000 1.055 125 K CA 2.207 58.492 56.287 -0.004 0.000 0.941 125 K CB -1.019 31.460 32.500 -0.035 0.000 0.722 125 K HN 0.550 nan 8.250 nan 0.000 0.458 126 I N 0.620 121.180 120.570 -0.017 0.000 2.142 126 I HA -0.238 3.932 4.170 0.000 0.000 0.240 126 I C 2.551 178.686 176.117 0.030 0.000 1.078 126 I CA 0.938 62.234 61.300 -0.005 0.000 1.343 126 I CB -0.671 37.322 38.000 -0.013 0.000 1.046 126 I HN -0.054 nan 8.210 nan 0.000 0.405 127 V N 0.948 120.898 119.914 0.059 0.000 2.428 127 V HA -0.355 3.765 4.120 0.000 0.000 0.255 127 V C 2.547 178.664 176.094 0.038 0.000 1.080 127 V CA 2.621 64.957 62.300 0.060 0.000 1.083 127 V CB -0.289 31.576 31.823 0.070 0.000 0.665 127 V HN 0.442 nan 8.190 nan 0.000 0.461 128 S N 0.187 115.904 115.700 0.028 0.000 2.414 128 S HA 0.080 4.550 4.470 0.000 0.000 0.227 128 S C 1.176 175.781 174.600 0.008 0.000 1.022 128 S CA 1.084 59.294 58.200 0.017 0.000 0.958 128 S CB -0.184 63.024 63.200 0.014 0.000 0.797 128 S HN 0.696 nan 8.310 nan 0.000 0.493 129 L N 0.415 121.642 121.223 0.007 0.000 3.035 129 L HA 0.678 5.018 4.340 0.000 0.000 0.232 129 L C -0.049 176.822 176.870 0.000 0.000 1.341 129 L CA -0.615 54.225 54.840 0.000 0.000 1.177 129 L CB -0.425 41.636 42.059 0.004 0.000 1.555 129 L HN 0.029 nan 8.230 nan 0.000 0.473 130 A N 0.939 123.761 122.820 0.004 0.000 2.310 130 A HA 0.651 4.971 4.320 0.000 0.000 0.304 130 A C -1.302 176.280 177.584 -0.004 0.000 1.231 130 A CA -1.239 50.802 52.037 0.006 0.000 0.799 130 A CB 0.769 19.786 19.000 0.027 0.000 1.162 130 A HN 0.201 nan 8.150 nan 0.000 0.486 131 P HA -0.176 nan 4.420 nan 0.000 0.220 131 P C 0.157 177.456 177.300 -0.002 0.000 1.142 131 P CA 1.477 64.558 63.100 -0.032 0.000 0.801 131 P CB 0.329 31.993 31.700 -0.059 0.000 0.764 132 E N -2.029 118.183 120.200 0.020 0.000 2.431 132 E HA 0.266 4.616 4.350 0.000 0.000 0.287 132 E C -1.638 174.998 176.600 0.060 0.000 1.032 132 E CA -0.556 55.867 56.400 0.038 0.000 0.839 132 E CB 1.409 31.137 29.700 0.047 0.000 1.218 132 E HN -0.365 nan 8.360 nan 0.000 0.424 133 V N 5.463 125.414 119.914 0.061 0.000 2.260 133 V HA 0.257 4.377 4.120 0.000 0.000 0.262 133 V C 0.504 176.654 176.094 0.092 0.000 1.163 133 V CA -0.327 62.020 62.300 0.077 0.000 1.194 133 V CB -0.409 31.450 31.823 0.060 0.000 1.339 133 V HN 0.604 nan 8.190 nan 0.000 0.492 134 L N 0.000 121.302 121.223 0.132 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.912 54.840 0.120 0.000 0.813 134 L CB 0.000 42.149 42.059 0.150 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502