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 1vqn_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 1.487 121.658 120.200 -0.048 0.000 2.384 2 E HA 0.426 4.776 4.350 0.000 0.000 0.266 2 E C -0.149 176.424 176.600 -0.045 0.000 1.012 2 E CA -0.055 56.313 56.400 -0.053 0.000 0.901 2 E CB 1.096 30.745 29.700 -0.086 0.000 0.967 2 E HN 0.625 nan 8.360 nan 0.000 0.435 3 A N 5.164 127.968 122.820 -0.027 0.000 2.603 3 A HA -0.118 4.202 4.320 0.000 0.000 0.235 3 A C 1.056 178.626 177.584 -0.023 0.000 1.035 3 A CA 0.137 52.164 52.037 -0.016 0.000 0.755 3 A CB 0.236 19.230 19.000 -0.010 0.000 0.954 3 A HN 0.927 nan 8.150 nan 0.000 0.511 4 L N 2.431 123.648 121.223 -0.010 0.000 2.109 4 L HA 0.123 4.463 4.340 0.000 0.000 0.207 4 L C 1.794 178.664 176.870 -0.000 0.000 1.086 4 L CA 1.731 56.567 54.840 -0.007 0.000 0.760 4 L CB -0.279 41.789 42.059 0.015 0.000 0.910 4 L HN 1.326 nan 8.230 nan 0.000 0.437 5 G N -0.494 108.309 108.800 0.005 0.000 2.144 5 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 5 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 5 G C 0.072 174.983 174.900 0.017 0.000 0.988 5 G CA 0.133 45.238 45.100 0.008 0.000 0.659 5 G HN 0.850 nan 8.290 nan 0.000 0.522 6 A N -0.711 122.122 122.820 0.023 0.000 2.599 6 A HA 0.614 4.934 4.320 0.000 0.000 0.294 6 A C -1.304 176.298 177.584 0.031 0.000 1.055 6 A CA -0.399 51.655 52.037 0.029 0.000 0.683 6 A CB 1.052 20.076 19.000 0.041 0.000 1.278 6 A HN 0.118 nan 8.150 nan 0.000 0.412 7 D N 0.994 121.412 120.400 0.030 0.000 2.264 7 D HA 0.496 5.136 4.640 0.000 0.000 0.250 7 D C -0.485 175.837 176.300 0.037 0.000 1.113 7 D CA 0.334 54.352 54.000 0.031 0.000 0.871 7 D CB 1.852 42.668 40.800 0.025 0.000 1.167 7 D HN 0.275 nan 8.370 nan 0.000 0.447 8 V N 1.852 121.789 119.914 0.038 0.000 2.680 8 V HA 0.340 4.460 4.120 0.000 0.000 0.309 8 V C 0.336 176.451 176.094 0.034 0.000 1.052 8 V CA -0.724 61.600 62.300 0.041 0.000 0.908 8 V CB 2.163 34.012 31.823 0.043 0.000 1.001 8 V HN 0.453 nan 8.190 nan 0.000 0.431 9 T N 3.637 118.210 114.554 0.033 0.000 2.801 9 T HA 0.316 4.666 4.350 0.000 0.000 0.306 9 T C -0.139 174.572 174.700 0.019 0.000 1.020 9 T CA -0.344 61.772 62.100 0.026 0.000 0.948 9 T CB 0.693 69.576 68.868 0.025 0.000 0.962 9 T HN 0.685 nan 8.240 nan 0.000 0.465 10 Q N 1.535 121.339 119.800 0.007 0.000 2.269 10 Q HA 0.280 4.620 4.340 0.000 0.000 0.300 10 Q C 1.374 177.367 176.000 -0.011 0.000 1.070 10 Q CA 0.415 56.210 55.803 -0.013 0.000 0.957 10 Q CB 0.300 29.011 28.738 -0.045 0.000 1.131 10 Q HN 0.843 nan 8.270 nan 0.000 0.377 11 G N 2.621 111.415 108.800 -0.010 0.000 3.126 11 G HA2 0.282 4.242 3.960 0.000 0.000 0.224 11 G HA3 0.282 4.242 3.960 0.000 0.000 0.224 11 G C -0.133 174.756 174.900 -0.019 0.000 1.142 11 G CA -0.094 45.003 45.100 -0.005 0.000 0.759 11 G HN 0.400 nan 8.290 nan 0.000 0.550 12 L N -0.114 121.087 121.223 -0.036 0.000 2.323 12 L HA 0.680 5.020 4.340 0.000 0.000 0.265 12 L C -0.498 176.331 176.870 -0.067 0.000 1.012 12 L CA -1.005 53.807 54.840 -0.046 0.000 0.820 12 L CB 2.273 44.303 42.059 -0.049 0.000 1.334 12 L HN 0.014 nan 8.230 nan 0.000 0.427 13 E N -0.060 120.105 120.200 -0.059 0.000 2.423 13 E HA 0.337 4.687 4.350 0.000 0.000 0.269 13 E C -1.420 175.145 176.600 -0.058 0.000 0.948 13 E CA -1.182 55.176 56.400 -0.069 0.000 0.802 13 E CB 2.344 32.017 29.700 -0.045 0.000 1.339 13 E HN 0.332 nan 8.360 nan 0.000 0.445 14 K N 0.134 120.502 120.400 -0.054 0.000 2.448 14 K HA 0.112 4.432 4.320 0.000 0.000 0.278 14 K C 0.689 177.276 176.600 -0.023 0.000 1.009 14 K CA 1.381 57.648 56.287 -0.034 0.000 0.995 14 K CB -0.004 32.485 32.500 -0.018 0.000 0.917 14 K HN 0.751 nan 8.250 nan 0.000 0.481 15 G N 2.118 110.906 108.800 -0.019 0.000 2.217 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 15 G C -0.065 174.825 174.900 -0.017 0.000 0.990 15 G CA 0.247 45.338 45.100 -0.015 0.000 0.627 15 G HN 0.641 nan 8.290 nan 0.000 0.522 16 S N 0.604 116.291 115.700 -0.023 0.000 2.572 16 S HA 0.546 5.016 4.470 0.000 0.000 0.279 16 S C 0.473 175.060 174.600 -0.022 0.000 1.341 16 S CA -0.027 58.160 58.200 -0.022 0.000 1.043 16 S CB 1.019 64.203 63.200 -0.027 0.000 0.887 16 S HN 0.445 nan 8.310 nan 0.000 0.516 17 L N 4.197 125.409 121.223 -0.018 0.000 2.282 17 L HA 0.631 4.971 4.340 0.000 0.000 0.288 17 L C 0.046 176.904 176.870 -0.020 0.000 1.033 17 L CA -0.447 54.382 54.840 -0.018 0.000 0.807 17 L CB 0.546 42.597 42.059 -0.014 0.000 1.209 17 L HN 0.631 nan 8.230 nan 0.000 0.423 18 I N -1.380 119.175 120.570 -0.025 0.000 3.145 18 I HA 0.566 4.736 4.170 0.000 0.000 0.313 18 I C -0.205 175.895 176.117 -0.030 0.000 1.122 18 I CA -0.724 60.559 61.300 -0.029 0.000 0.987 18 I CB 2.289 40.266 38.000 -0.039 0.000 1.236 18 I HN 0.231 nan 8.210 nan 0.000 0.453 19 T N 1.840 116.376 114.554 -0.031 0.000 2.907 19 T HA 0.131 4.481 4.350 0.000 0.000 0.298 19 T C -0.425 174.251 174.700 -0.040 0.000 1.017 19 T CA -0.066 62.016 62.100 -0.030 0.000 1.118 19 T CB 0.517 69.369 68.868 -0.026 0.000 0.948 19 T HN 0.641 nan 8.240 nan 0.000 0.531 20 C N 4.704 123.983 119.300 -0.036 0.000 2.168 20 C HA 0.631 5.091 4.460 0.000 0.000 0.333 20 C C 1.297 176.263 174.990 -0.039 0.000 1.106 20 C CA -1.054 57.938 59.018 -0.042 0.000 1.574 20 C CB -2.077 25.641 27.740 -0.037 0.000 2.055 20 C HN 0.954 nan 8.230 nan 0.000 0.473 21 A N 5.047 127.839 122.820 -0.047 0.000 2.900 21 A HA 0.381 4.701 4.320 0.000 0.000 0.246 21 A C 0.279 177.841 177.584 -0.037 0.000 1.725 21 A CA 0.408 52.421 52.037 -0.041 0.000 1.400 21 A CB -0.730 18.239 19.000 -0.052 0.000 0.973 21 A HN 1.001 nan 8.150 nan 0.000 0.635 22 D N -1.803 118.578 120.400 -0.032 0.000 2.838 22 D HA 0.160 4.800 4.640 0.000 0.000 0.334 22 D C -0.328 175.959 176.300 -0.022 0.000 1.315 22 D CA -0.440 53.543 54.000 -0.028 0.000 0.917 22 D CB 0.055 40.834 40.800 -0.035 0.000 1.435 22 D HN 0.002 nan 8.370 nan 0.000 0.517 23 N N -1.000 117.689 118.700 -0.019 0.000 2.458 23 N HA 0.061 4.801 4.740 0.000 0.000 0.274 23 N C 0.478 175.978 175.510 -0.017 0.000 1.242 23 N CA -0.029 53.011 53.050 -0.016 0.000 0.904 23 N CB 0.034 38.514 38.487 -0.012 0.000 1.206 23 N HN 0.503 nan 8.380 nan 0.000 0.510 24 T N -4.269 110.272 114.554 -0.021 0.000 3.023 24 T HA 0.237 4.587 4.350 0.000 0.000 0.266 24 T C 1.482 176.171 174.700 -0.018 0.000 1.093 24 T CA 1.067 63.155 62.100 -0.021 0.000 1.129 24 T CB -0.103 68.750 68.868 -0.026 0.000 0.899 24 T HN 0.405 nan 8.240 nan 0.000 0.491 25 G N 0.885 109.675 108.800 -0.017 0.000 2.211 25 G HA2 0.095 4.055 3.960 0.000 0.000 0.201 25 G HA3 0.095 4.055 3.960 0.000 0.000 0.201 25 G C 0.182 175.072 174.900 -0.016 0.000 0.997 25 G CA -0.238 44.854 45.100 -0.014 0.000 0.652 25 G HN 1.074 nan 8.290 nan 0.000 0.500 26 A N 0.249 123.057 122.820 -0.019 0.000 2.289 26 A HA 0.819 5.139 4.320 0.000 0.000 0.298 26 A C 1.081 178.653 177.584 -0.020 0.000 1.208 26 A CA 0.214 52.239 52.037 -0.020 0.000 0.845 26 A CB 0.559 19.544 19.000 -0.025 0.000 1.125 26 A HN 0.345 nan 8.150 nan 0.000 0.517 27 R N 0.807 121.296 120.500 -0.018 0.000 2.142 27 R HA 0.144 4.484 4.340 0.000 0.000 0.204 27 R C 0.344 176.632 176.300 -0.019 0.000 1.059 27 R CA 0.604 56.694 56.100 -0.017 0.000 1.055 27 R CB 0.411 30.703 30.300 -0.013 0.000 0.976 27 R HN 0.843 nan 8.270 nan 0.000 0.483 28 E N 0.947 121.136 120.200 -0.018 0.000 2.248 28 E HA 0.380 4.730 4.350 0.000 0.000 0.267 28 E C -1.395 175.192 176.600 -0.022 0.000 0.877 28 E CA -0.427 55.962 56.400 -0.019 0.000 0.759 28 E CB 1.457 31.147 29.700 -0.015 0.000 1.182 28 E HN -0.019 nan 8.360 nan 0.000 0.418 29 L N 3.542 124.750 121.223 -0.026 0.000 2.346 29 L HA 0.536 4.876 4.340 0.000 0.000 0.274 29 L C -0.312 176.543 176.870 -0.026 0.000 1.007 29 L CA -0.944 53.879 54.840 -0.028 0.000 0.818 29 L CB 1.895 43.932 42.059 -0.037 0.000 1.284 29 L HN 0.420 nan 8.230 nan 0.000 0.424 30 K N 2.163 122.549 120.400 -0.023 0.000 2.274 30 K HA 0.495 4.815 4.320 0.000 0.000 0.262 30 K C -1.066 175.520 176.600 -0.023 0.000 0.961 30 K CA -0.618 55.656 56.287 -0.021 0.000 0.833 30 K CB 1.841 34.332 32.500 -0.016 0.000 1.102 30 K HN 0.378 nan 8.250 nan 0.000 0.436 31 V N 6.849 126.748 119.914 -0.026 0.000 2.521 31 V HA 0.045 4.165 4.120 0.000 0.000 0.286 31 V C 1.210 177.292 176.094 -0.021 0.000 1.034 31 V CA 0.311 62.594 62.300 -0.029 0.000 1.045 31 V CB 0.707 32.507 31.823 -0.038 0.000 0.974 31 V HN 0.844 nan 8.190 nan 0.000 0.480 32 I N 2.194 122.756 120.570 -0.014 0.000 3.300 32 I HA 0.150 4.320 4.170 0.000 0.000 0.279 32 I C 0.826 176.945 176.117 0.002 0.000 1.172 32 I CA 0.653 61.950 61.300 -0.005 0.000 1.431 32 I CB 0.702 38.702 38.000 -0.000 0.000 1.240 32 I HN 0.617 nan 8.210 nan 0.000 0.453 33 S N -0.519 115.184 115.700 0.006 0.000 2.625 33 S HA 0.541 5.011 4.470 0.000 0.000 0.271 33 S C -0.924 173.690 174.600 0.023 0.000 1.161 33 S CA -0.494 57.719 58.200 0.022 0.000 0.820 33 S CB 3.008 66.233 63.200 0.042 0.000 1.137 33 S HN -0.185 nan 8.310 nan 0.000 0.470 34 V N 2.233 122.172 119.914 0.042 0.000 2.409 34 V HA 0.346 4.466 4.120 0.000 0.000 0.291 34 V C -0.328 175.846 176.094 0.132 0.000 1.020 34 V CA -0.656 61.677 62.300 0.056 0.000 0.848 34 V CB 1.052 32.849 31.823 -0.044 0.000 0.990 34 V HN 0.950 nan 8.190 nan 0.000 0.430 35 H N 3.700 122.806 119.070 0.060 0.000 3.034 35 H HA 0.357 4.913 4.556 0.000 0.000 0.324 35 H C 1.341 176.730 175.328 0.103 0.000 1.015 35 H CA 1.849 57.940 56.048 0.072 0.000 1.429 35 H CB 0.678 30.476 29.762 0.061 0.000 1.429 35 H HN 1.039 nan 8.280 nan 0.000 0.585 36 G N 3.156 111.715 108.800 -0.401 0.000 2.189 36 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 36 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 36 G C -0.057 174.837 174.900 -0.010 0.000 0.975 36 G CA 0.601 45.580 45.100 -0.202 0.000 0.644 36 G HN 0.746 nan 8.290 nan 0.000 0.537 37 Y N 1.092 121.348 120.300 -0.073 0.000 2.320 37 Y HA 0.618 5.168 4.550 0.000 0.000 0.324 37 Y C 0.217 176.096 175.900 -0.034 0.000 1.190 37 Y CA -0.433 57.648 58.100 -0.033 0.000 1.215 37 Y CB 1.934 40.388 38.460 -0.010 0.000 1.221 37 Y HN 0.347 nan 8.280 nan 0.000 0.486 38 S N 4.227 119.394 115.700 -0.888 0.000 2.750 38 S HA 0.566 5.036 4.470 0.000 0.000 0.276 38 S C -0.123 173.938 174.600 -0.898 0.000 1.165 38 S CA -0.110 57.724 58.200 -0.610 0.000 1.047 38 S CB 0.104 63.121 63.200 -0.305 0.000 1.056 38 S HN 1.148 nan 8.310 nan 0.000 0.481 39 G N 2.011 110.443 108.800 -0.614 0.000 3.229 39 G HA2 0.603 4.563 3.960 0.000 0.000 0.165 39 G HA3 0.603 4.563 3.960 0.000 0.000 0.165 39 G C 0.046 174.878 174.900 -0.115 0.000 1.753 39 G CA 0.200 45.132 45.100 -0.279 0.000 1.054 39 G HN 0.860 nan 8.290 nan 0.000 0.544 40 T N -1.556 112.992 114.554 -0.011 0.000 2.821 40 T HA 0.398 4.748 4.350 0.000 0.000 0.306 40 T C -0.988 173.719 174.700 0.012 0.000 1.313 40 T CA -0.657 61.438 62.100 -0.010 0.000 1.012 40 T CB 1.445 70.311 68.868 -0.003 0.000 1.298 40 T HN 0.502 nan 8.240 nan 0.000 0.502 41 K N 2.321 122.724 120.400 0.005 0.000 2.473 41 K HA -0.048 4.272 4.320 0.000 0.000 0.277 41 K C 0.383 176.994 176.600 0.017 0.000 1.052 41 K CA 0.875 57.167 56.287 0.009 0.000 1.114 41 K CB -0.081 32.422 32.500 0.004 0.000 0.869 41 K HN 0.656 nan 8.250 nan 0.000 0.481 42 N N 0.989 119.701 118.700 0.021 0.000 2.967 42 N HA -0.226 4.514 4.740 0.000 0.000 0.218 42 N C -0.314 175.215 175.510 0.032 0.000 0.870 42 N CA 1.157 54.221 53.050 0.023 0.000 1.030 42 N CB -0.870 37.628 38.487 0.017 0.000 1.027 42 N HN 0.734 nan 8.380 nan 0.000 0.603 43 R N 1.981 122.508 120.500 0.045 0.000 2.347 43 R HA 0.296 4.636 4.340 0.000 0.000 0.304 43 R C 0.218 176.563 176.300 0.075 0.000 1.072 43 R CA -0.249 55.889 56.100 0.063 0.000 0.980 43 R CB 0.348 30.701 30.300 0.088 0.000 0.986 43 R HN 0.120 nan 8.270 nan 0.000 0.448 44 L N 7.352 128.606 121.223 0.052 0.000 2.361 44 L HA 0.297 4.637 4.340 0.000 0.000 0.278 44 L C -1.667 175.220 176.870 0.029 0.000 1.113 44 L CA -2.088 52.773 54.840 0.035 0.000 0.849 44 L CB 0.621 42.686 42.059 0.010 0.000 1.155 44 L HN 0.520 nan 8.230 nan 0.000 0.452 45 P HA 0.013 nan 4.420 nan 0.000 0.262 45 P C -1.009 176.118 177.300 -0.289 0.000 1.182 45 P CA 0.084 63.132 63.100 -0.087 0.000 0.761 45 P CB 0.373 32.087 31.700 0.024 0.000 0.795 46 K N 1.907 121.968 120.400 -0.564 0.000 2.208 46 K HA 0.868 5.188 4.320 0.000 0.000 0.247 46 K C -1.066 175.300 176.600 -0.390 0.000 0.953 46 K CA -1.165 54.903 56.287 -0.366 0.000 0.837 46 K CB 2.195 34.562 32.500 -0.221 0.000 1.131 46 K HN 0.386 nan 8.250 nan 0.000 0.431 47 A N 1.133 123.832 122.820 -0.202 0.000 2.515 47 A HA 0.844 5.164 4.320 0.000 0.000 0.298 47 A C -0.796 176.744 177.584 -0.073 0.000 1.059 47 A CA -0.347 51.609 52.037 -0.134 0.000 0.698 47 A CB 1.991 20.926 19.000 -0.109 0.000 1.289 47 A HN 0.943 nan 8.150 nan 0.000 0.404 48 G N -0.481 108.295 108.800 -0.041 0.000 2.749 48 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 48 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 48 G C -0.860 174.036 174.900 -0.007 0.000 1.352 48 G CA -0.941 44.147 45.100 -0.020 0.000 0.789 48 G HN 0.825 nan 8.290 nan 0.000 0.509 49 L N 1.009 122.232 121.223 -0.001 0.000 2.678 49 L HA 0.184 4.524 4.340 0.000 0.000 0.285 49 L C 1.756 178.653 176.870 0.044 0.000 1.233 49 L CA 2.047 56.889 54.840 0.002 0.000 0.920 49 L CB 0.287 42.360 42.059 0.022 0.000 1.176 49 L HN 1.472 nan 8.230 nan 0.000 0.495 50 G N 2.141 110.985 108.800 0.074 0.000 2.241 50 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 50 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 50 G C 0.163 175.193 174.900 0.218 0.000 0.998 50 G CA -0.073 45.129 45.100 0.170 0.000 0.621 50 G HN 0.613 nan 8.290 nan 0.000 0.519 51 D N 0.869 121.339 120.400 0.116 0.000 2.341 51 D HA 0.421 5.061 4.640 0.000 0.000 0.245 51 D C 0.430 176.773 176.300 0.072 0.000 1.106 51 D CA 0.169 54.237 54.000 0.113 0.000 0.905 51 D CB 1.327 42.159 40.800 0.055 0.000 1.202 51 D HN 0.405 nan 8.370 nan 0.000 0.426 52 K N 2.308 122.768 120.400 0.101 0.000 2.234 52 K HA 0.431 4.751 4.320 0.000 0.000 0.277 52 K C -0.330 176.290 176.600 0.034 0.000 1.038 52 K CA -0.510 55.770 56.287 -0.010 0.000 0.888 52 K CB 0.436 32.922 32.500 -0.024 0.000 1.091 52 K HN 0.475 nan 8.250 nan 0.000 0.467 53 I N -0.220 120.336 120.570 -0.023 0.000 2.846 53 I HA 0.476 4.646 4.170 0.000 0.000 0.307 53 I C -0.582 175.528 176.117 -0.011 0.000 1.053 53 I CA -0.851 60.448 61.300 -0.000 0.000 1.050 53 I CB 2.320 40.303 38.000 -0.027 0.000 1.239 53 I HN 0.302 nan 8.210 nan 0.000 0.439 54 T N 3.361 117.921 114.554 0.009 0.000 2.875 54 T HA 0.649 4.999 4.350 0.000 0.000 0.284 54 T C -0.190 174.502 174.700 -0.012 0.000 0.995 54 T CA -0.326 61.776 62.100 0.002 0.000 1.060 54 T CB 1.692 70.572 68.868 0.021 0.000 0.967 54 T HN 0.444 nan 8.240 nan 0.000 0.476 55 V N 1.757 121.659 119.914 -0.020 0.000 3.130 55 V HA 0.801 4.921 4.120 0.000 0.000 0.310 55 V C -0.390 175.693 176.094 -0.019 0.000 1.158 55 V CA -1.014 61.272 62.300 -0.023 0.000 1.029 55 V CB 2.462 34.264 31.823 -0.035 0.000 1.057 55 V HN 0.949 nan 8.190 nan 0.000 0.436 56 S N 0.727 116.416 115.700 -0.018 0.000 2.526 56 S HA 0.717 5.187 4.470 0.000 0.000 0.293 56 S C -1.007 173.583 174.600 -0.017 0.000 1.092 56 S CA -0.603 57.588 58.200 -0.015 0.000 0.980 56 S CB 1.819 65.013 63.200 -0.011 0.000 1.048 56 S HN 0.575 nan 8.310 nan 0.000 0.483 57 V N 4.580 124.484 119.914 -0.017 0.000 2.389 57 V HA 0.240 4.360 4.120 0.000 0.000 0.264 57 V C 1.148 177.234 176.094 -0.014 0.000 1.049 57 V CA -0.109 62.181 62.300 -0.017 0.000 0.932 57 V CB 0.215 32.028 31.823 -0.017 0.000 1.011 57 V HN 1.116 nan 8.190 nan 0.000 0.475 58 T N 3.754 118.299 114.554 -0.014 0.000 2.976 58 T HA 0.110 4.460 4.350 0.000 0.000 0.257 58 T C 0.652 175.346 174.700 -0.011 0.000 1.051 58 T CA 0.867 62.960 62.100 -0.012 0.000 1.141 58 T CB 0.114 68.975 68.868 -0.012 0.000 0.881 58 T HN 0.513 nan 8.240 nan 0.000 0.461 59 K N 0.236 120.629 120.400 -0.012 0.000 2.427 59 K HA 0.612 4.932 4.320 0.000 0.000 0.252 59 K C -0.287 176.306 176.600 -0.012 0.000 0.931 59 K CA -0.639 55.642 56.287 -0.011 0.000 0.793 59 K CB 2.528 35.022 32.500 -0.010 0.000 1.211 59 K HN 0.303 nan 8.250 nan 0.000 0.426 60 G N 0.238 109.031 108.800 -0.010 0.000 2.350 60 G HA2 0.000 3.960 3.960 0.000 0.000 0.276 60 G HA3 0.000 3.960 3.960 0.000 0.000 0.276 60 G C -0.894 174.001 174.900 -0.009 0.000 1.313 60 G CA -0.739 44.354 45.100 -0.011 0.000 0.903 60 G HN 0.559 nan 8.290 nan 0.000 0.490 61 T N -0.195 114.353 114.554 -0.010 0.000 2.926 61 T HA 0.446 4.796 4.350 0.000 0.000 0.307 61 T C -1.151 173.545 174.700 -0.008 0.000 1.059 61 T CA -0.089 62.006 62.100 -0.008 0.000 1.122 61 T CB 1.487 70.350 68.868 -0.009 0.000 0.972 61 T HN 0.216 nan 8.240 nan 0.000 0.545 62 P HA -0.171 nan 4.420 nan 0.000 0.216 62 P C 1.686 178.982 177.300 -0.007 0.000 1.157 62 P CA 1.142 64.238 63.100 -0.006 0.000 0.880 62 P CB 0.067 31.763 31.700 -0.005 0.000 0.791 63 E N -1.448 118.748 120.200 -0.007 0.000 2.160 63 E HA -0.146 4.204 4.350 0.000 0.000 0.195 63 E C 1.876 178.471 176.600 -0.009 0.000 0.991 63 E CA 1.160 57.556 56.400 -0.007 0.000 0.810 63 E CB -0.544 29.152 29.700 -0.007 0.000 0.742 63 E HN 0.296 nan 8.360 nan 0.000 0.466 64 M N -0.019 119.575 119.600 -0.010 0.000 2.325 64 M HA 0.032 4.512 4.480 0.000 0.000 0.265 64 M C 0.953 177.246 176.300 -0.012 0.000 1.094 64 M CA 0.366 55.659 55.300 -0.012 0.000 1.161 64 M CB -0.472 32.120 32.600 -0.014 0.000 1.358 64 M HN -0.111 nan 8.290 nan 0.000 0.446 65 R N 1.013 121.507 120.500 -0.011 0.000 2.587 65 R HA -0.118 4.222 4.340 0.000 0.000 0.268 65 R C 0.535 176.830 176.300 -0.009 0.000 0.978 65 R CA 0.663 56.757 56.100 -0.010 0.000 1.097 65 R CB 0.217 30.512 30.300 -0.008 0.000 0.917 65 R HN 0.323 nan 8.270 nan 0.000 0.414 66 R N -0.132 120.362 120.500 -0.009 0.000 3.977 66 R HA -0.259 4.081 4.340 0.000 0.000 0.428 66 R C -0.342 175.953 176.300 -0.008 0.000 1.079 66 R CA 1.347 57.442 56.100 -0.008 0.000 1.269 66 R CB -0.980 29.316 30.300 -0.006 0.000 1.856 66 R HN 0.696 nan 8.270 nan 0.000 0.551 67 Q N 0.941 120.735 119.800 -0.010 0.000 2.352 67 Q HA 0.295 4.635 4.340 0.000 0.000 0.260 67 Q C -0.285 175.708 176.000 -0.012 0.000 0.976 67 Q CA 0.011 55.808 55.803 -0.011 0.000 0.881 67 Q CB 1.493 30.223 28.738 -0.012 0.000 1.235 67 Q HN -0.064 nan 8.270 nan 0.000 0.419 68 V N 5.447 125.355 119.914 -0.010 0.000 2.348 68 V HA 0.336 4.456 4.120 0.000 0.000 0.270 68 V C -0.072 176.014 176.094 -0.013 0.000 1.037 68 V CA -0.089 62.205 62.300 -0.010 0.000 0.872 68 V CB 0.228 32.049 31.823 -0.004 0.000 1.002 68 V HN 0.560 nan 8.190 nan 0.000 0.464 69 L N 3.526 124.737 121.223 -0.019 0.000 2.277 69 L HA 0.663 5.003 4.340 0.000 0.000 0.254 69 L C -0.049 176.800 176.870 -0.034 0.000 1.044 69 L CA -0.908 53.916 54.840 -0.026 0.000 0.842 69 L CB 2.224 44.264 42.059 -0.032 0.000 1.422 69 L HN 0.416 nan 8.230 nan 0.000 0.422 70 E N 0.165 120.337 120.200 -0.046 0.000 2.277 70 E HA 0.719 5.069 4.350 0.000 0.000 0.274 70 E C -0.874 175.669 176.600 -0.095 0.000 1.022 70 E CA -0.472 55.889 56.400 -0.065 0.000 0.853 70 E CB 2.108 31.762 29.700 -0.077 0.000 1.086 70 E HN 0.618 nan 8.360 nan 0.000 0.397 71 A N 1.670 124.419 122.820 -0.119 0.000 2.583 71 A HA 0.676 4.996 4.320 0.000 0.000 0.289 71 A C -1.500 175.953 177.584 -0.218 0.000 1.151 71 A CA -0.577 51.368 52.037 -0.153 0.000 0.695 71 A CB 1.615 20.549 19.000 -0.111 0.000 1.290 71 A HN 0.327 nan 8.150 nan 0.000 0.419 72 V N 0.576 120.334 119.914 -0.259 0.000 2.638 72 V HA 0.425 4.545 4.120 0.000 0.000 0.306 72 V C -0.514 175.462 176.094 -0.196 0.000 1.052 72 V CA -0.591 61.509 62.300 -0.333 0.000 0.885 72 V CB 1.810 33.245 31.823 -0.646 0.000 0.999 72 V HN 0.743 nan 8.190 nan 0.000 0.424 73 V N 5.825 125.661 119.914 -0.129 0.000 2.470 73 V HA 0.165 4.285 4.120 0.000 0.000 0.276 73 V C 0.792 176.822 176.094 -0.107 0.000 1.040 73 V CA 0.175 62.413 62.300 -0.103 0.000 1.008 73 V CB 1.171 32.952 31.823 -0.070 0.000 0.990 73 V HN 0.714 nan 8.190 nan 0.000 0.477 74 V N 4.894 124.715 119.914 -0.155 0.000 3.635 74 V HA 0.287 4.407 4.120 0.000 0.000 0.266 74 V C 0.713 176.564 176.094 -0.405 0.000 1.316 74 V CA 0.573 62.755 62.300 -0.197 0.000 1.060 74 V CB -0.011 31.717 31.823 -0.158 0.000 0.820 74 V HN 0.868 nan 8.190 nan 0.000 0.447 75 R N 0.669 120.909 120.500 -0.433 0.000 2.643 75 R HA 0.661 5.001 4.340 0.000 0.000 0.269 75 R C -1.419 174.678 176.300 -0.339 0.000 1.037 75 R CA -0.545 55.104 56.100 -0.752 0.000 0.894 75 R CB 2.282 32.178 30.300 -0.674 0.000 1.238 75 R HN 0.400 nan 8.270 nan 0.000 0.459 76 Q N 0.620 120.308 119.800 -0.187 0.000 2.435 76 Q HA 0.434 4.774 4.340 0.000 0.000 0.282 76 Q C -0.478 175.621 176.000 0.165 0.000 1.020 76 Q CA -1.052 54.760 55.803 0.014 0.000 0.820 76 Q CB 2.108 30.851 28.738 0.008 0.000 1.436 76 Q HN 0.496 nan 8.270 nan 0.000 0.395 77 R N 0.209 120.773 120.500 0.106 0.000 2.119 77 R HA 0.056 4.396 4.340 0.000 0.000 0.222 77 R C 0.137 176.490 176.300 0.088 0.000 1.088 77 R CA 0.560 56.724 56.100 0.107 0.000 0.984 77 R CB 0.077 30.414 30.300 0.062 0.000 0.884 77 R HN 0.403 nan 8.270 nan 0.000 0.447 78 K N 1.975 122.417 120.400 0.070 0.000 2.368 78 K HA 0.101 4.421 4.320 0.000 0.000 0.282 78 K C -2.451 174.193 176.600 0.074 0.000 1.035 78 K CA -2.069 54.251 56.287 0.054 0.000 0.973 78 K CB 0.669 33.192 32.500 0.037 0.000 0.957 78 K HN -0.236 nan 8.250 nan 0.000 0.474 79 P HA 0.080 nan 4.420 nan 0.000 0.269 79 P C -0.689 176.646 177.300 0.058 0.000 1.217 79 P CA -0.017 63.112 63.100 0.050 0.000 0.783 79 P CB 0.370 32.084 31.700 0.024 0.000 0.898 80 I N -2.309 118.297 120.570 0.061 0.000 3.042 80 I HA 0.706 4.875 4.170 0.000 0.000 0.310 80 I C -0.794 175.347 176.117 0.040 0.000 1.117 80 I CA -1.526 59.811 61.300 0.061 0.000 1.003 80 I CB 2.869 40.925 38.000 0.092 0.000 1.228 80 I HN 0.097 nan 8.210 nan 0.000 0.443 81 R N 2.982 123.503 120.500 0.035 0.000 2.437 81 R HA 0.575 4.915 4.340 0.000 0.000 0.310 81 R C -0.978 175.337 176.300 0.024 0.000 0.955 81 R CA -0.663 55.451 56.100 0.024 0.000 0.851 81 R CB 1.607 31.918 30.300 0.019 0.000 1.161 81 R HN 0.768 nan 8.270 nan 0.000 0.446 82 R N 4.114 124.624 120.500 0.018 0.000 2.536 82 R HA 0.242 4.582 4.340 0.000 0.000 0.279 82 R C -1.739 174.568 176.300 0.012 0.000 1.001 82 R CA -1.985 54.125 56.100 0.017 0.000 1.027 82 R CB 1.039 31.347 30.300 0.014 0.000 1.096 82 R HN 0.470 nan 8.270 nan 0.000 0.502 83 P HA -0.264 nan 4.420 nan 0.000 0.219 83 P C 0.460 177.763 177.300 0.006 0.000 1.153 83 P CA 1.537 64.642 63.100 0.008 0.000 0.865 83 P CB 0.086 31.791 31.700 0.007 0.000 0.788 84 D N -2.088 118.315 120.400 0.004 0.000 2.336 84 D HA 0.011 4.651 4.640 0.000 0.000 0.229 84 D C 1.425 177.725 176.300 0.001 0.000 1.061 84 D CA 0.845 54.846 54.000 0.002 0.000 0.875 84 D CB -0.582 40.218 40.800 0.000 0.000 0.904 84 D HN 0.279 nan 8.370 nan 0.000 0.525 85 G N 0.130 108.931 108.800 0.003 0.000 2.299 85 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 85 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 85 G C 0.592 175.492 174.900 0.000 0.000 1.027 85 G CA 0.331 45.432 45.100 0.002 0.000 0.619 85 G HN 0.481 nan 8.290 nan 0.000 0.513 86 T N 3.555 118.107 114.554 -0.003 0.000 2.932 86 T HA 0.475 4.825 4.350 0.000 0.000 0.312 86 T C 0.559 175.254 174.700 -0.007 0.000 1.071 86 T CA 0.118 62.213 62.100 -0.008 0.000 1.128 86 T CB 0.892 69.752 68.868 -0.014 0.000 0.984 86 T HN 0.377 nan 8.240 nan 0.000 0.549 87 R N 1.545 122.038 120.500 -0.013 0.000 2.474 87 R HA 0.631 4.971 4.340 0.000 0.000 0.295 87 R C -0.893 175.388 176.300 -0.032 0.000 0.980 87 R CA -0.681 55.413 56.100 -0.010 0.000 0.934 87 R CB 1.358 31.654 30.300 -0.007 0.000 1.101 87 R HN 0.387 nan 8.270 nan 0.000 0.469 88 V N 3.202 123.098 119.914 -0.030 0.000 2.540 88 V HA 0.486 4.606 4.120 0.000 0.000 0.302 88 V C -0.201 175.837 176.094 -0.094 0.000 1.035 88 V CA -0.808 61.434 62.300 -0.098 0.000 0.873 88 V CB 2.016 33.785 31.823 -0.089 0.000 0.992 88 V HN 0.745 nan 8.190 nan 0.000 0.428 89 K N 3.147 123.418 120.400 -0.214 0.000 2.502 89 K HA 0.751 5.071 4.320 0.000 0.000 0.257 89 K C -1.755 174.672 176.600 -0.288 0.000 0.938 89 K CA -0.714 55.511 56.287 -0.104 0.000 0.819 89 K CB 2.271 34.761 32.500 -0.016 0.000 1.333 89 K HN 0.286 nan 8.250 nan 0.000 0.434 90 F N 0.610 120.562 119.950 0.002 0.000 2.518 90 F HA 0.285 4.812 4.527 -0.000 0.000 0.338 90 F C 1.810 177.610 175.800 0.000 0.000 1.065 90 F CA -0.948 57.053 58.000 0.002 0.000 1.012 90 F CB 1.108 40.110 39.000 0.002 0.000 1.297 90 F HN 0.753 nan 8.300 nan 0.000 0.489 91 E N 0.320 120.640 120.200 0.199 0.000 2.274 91 E HA -0.107 4.243 4.350 0.000 0.000 0.194 91 E C -0.463 176.192 176.600 0.093 0.000 0.996 91 E CA 1.027 57.490 56.400 0.105 0.000 0.840 91 E CB -0.094 29.654 29.700 0.081 0.000 0.772 91 E HN 0.776 nan 8.360 nan 0.000 0.491 92 D N -1.411 119.057 120.400 0.115 0.000 2.838 92 D HA 0.134 4.774 4.640 0.000 0.000 0.334 92 D C -0.819 175.500 176.300 0.032 0.000 1.315 92 D CA -0.724 53.310 54.000 0.058 0.000 0.917 92 D CB -0.095 40.724 40.800 0.032 0.000 1.435 92 D HN -0.200 nan 8.370 nan 0.000 0.517 93 N N -0.570 118.128 118.700 -0.004 0.000 2.392 93 N HA 0.685 5.425 4.740 0.000 0.000 0.283 93 N C -1.025 174.451 175.510 -0.056 0.000 1.003 93 N CA -0.395 52.633 53.050 -0.037 0.000 0.892 93 N CB 1.833 40.305 38.487 -0.026 0.000 1.193 93 N HN 0.662 nan 8.380 nan 0.000 0.487 94 A N 0.750 123.514 122.820 -0.095 0.000 2.549 94 A HA 0.878 5.198 4.320 0.000 0.000 0.297 94 A C -1.421 176.097 177.584 -0.110 0.000 1.061 94 A CA -0.636 51.346 52.037 -0.092 0.000 0.690 94 A CB 1.641 20.586 19.000 -0.092 0.000 1.287 94 A HN 0.667 nan 8.150 nan 0.000 0.402 95 A N 0.353 123.117 122.820 -0.094 0.000 2.515 95 A HA 0.800 5.120 4.320 0.000 0.000 0.296 95 A C -1.295 176.230 177.584 -0.099 0.000 1.094 95 A CA -0.544 51.430 52.037 -0.105 0.000 0.718 95 A CB 1.562 20.503 19.000 -0.097 0.000 1.307 95 A HN 1.478 nan 8.150 nan 0.000 0.408 96 V N 2.354 122.197 119.914 -0.119 0.000 2.448 96 V HA 0.316 4.436 4.120 0.000 0.000 0.295 96 V C 0.031 176.052 176.094 -0.122 0.000 1.025 96 V CA -0.318 61.917 62.300 -0.109 0.000 0.859 96 V CB 1.339 33.096 31.823 -0.110 0.000 0.988 96 V HN 0.756 nan 8.190 nan 0.000 0.431 97 I N 4.766 125.281 120.570 -0.093 0.000 2.710 97 I HA 0.168 4.338 4.170 0.000 0.000 0.286 97 I C -0.069 175.987 176.117 -0.102 0.000 1.181 97 I CA 0.625 61.871 61.300 -0.090 0.000 1.430 97 I CB 0.835 38.798 38.000 -0.063 0.000 1.367 97 I HN 0.292 nan 8.210 nan 0.000 0.577 98 V N 4.998 124.843 119.914 -0.114 0.000 3.007 98 V HA 0.277 4.397 4.120 0.000 0.000 0.311 98 V C -0.606 175.435 176.094 -0.088 0.000 1.120 98 V CA -0.679 61.549 62.300 -0.119 0.000 0.980 98 V CB 2.411 34.114 31.823 -0.200 0.000 1.033 98 V HN 0.908 nan 8.190 nan 0.000 0.429 99 D N 0.753 121.114 120.400 -0.066 0.000 2.539 99 D HA 0.205 4.845 4.640 0.000 0.000 0.276 99 D C 0.889 177.163 176.300 -0.043 0.000 1.206 99 D CA -0.386 53.586 54.000 -0.046 0.000 1.081 99 D CB 0.529 41.311 40.800 -0.030 0.000 1.142 99 D HN 0.497 nan 8.370 nan 0.000 0.595 100 E N -1.165 119.018 120.200 -0.028 0.000 2.219 100 E HA -0.165 4.185 4.350 0.000 0.000 0.198 100 E C 0.547 177.137 176.600 -0.016 0.000 0.998 100 E CA 0.846 57.232 56.400 -0.022 0.000 0.818 100 E CB -0.003 29.690 29.700 -0.011 0.000 0.741 100 E HN 0.347 nan 8.360 nan 0.000 0.477 101 N N 0.171 118.865 118.700 -0.010 0.000 2.236 101 N HA -0.000 4.740 4.740 0.000 0.000 0.196 101 N C -0.482 175.039 175.510 0.020 0.000 1.114 101 N CA 0.258 53.311 53.050 0.005 0.000 0.859 101 N CB 0.802 39.293 38.487 0.008 0.000 0.982 101 N HN 0.157 nan 8.380 nan 0.000 0.493 102 E N 0.111 120.310 120.200 -0.002 0.000 3.303 102 E HA -0.115 4.235 4.350 0.000 0.000 0.302 102 E C -1.166 175.435 176.600 0.003 0.000 0.902 102 E CA 0.446 56.847 56.400 0.002 0.000 1.042 102 E CB -1.181 28.599 29.700 0.135 0.000 1.528 102 E HN 0.329 nan 8.360 nan 0.000 0.424 103 D N 1.594 121.989 120.400 -0.008 0.000 2.210 103 D HA 0.203 4.843 4.640 0.000 0.000 0.249 103 D C -2.089 174.192 176.300 -0.032 0.000 1.078 103 D CA -1.536 52.460 54.000 -0.006 0.000 0.875 103 D CB 1.069 41.869 40.800 -0.000 0.000 1.175 103 D HN -0.083 nan 8.370 nan 0.000 0.440 104 P HA 0.011 nan 4.420 nan 0.000 0.264 104 P C 0.564 177.843 177.300 -0.035 0.000 1.193 104 P CA -0.067 63.005 63.100 -0.045 0.000 0.763 104 P CB 1.259 32.937 31.700 -0.036 0.000 0.810 105 R N 2.904 123.379 120.500 -0.041 0.000 2.115 105 R HA -0.008 4.332 4.340 0.000 0.000 0.226 105 R C 1.276 177.561 176.300 -0.026 0.000 1.100 105 R CA 1.155 57.236 56.100 -0.032 0.000 0.980 105 R CB -0.447 29.832 30.300 -0.035 0.000 0.875 105 R HN 0.632 nan 8.270 nan 0.000 0.445 106 G N -1.358 107.425 108.800 -0.028 0.000 2.563 106 G HA2 0.098 4.058 3.960 0.000 0.000 0.283 106 G HA3 0.098 4.058 3.960 0.000 0.000 0.283 106 G C 0.154 175.044 174.900 -0.017 0.000 1.309 106 G CA -0.249 44.838 45.100 -0.022 0.000 1.022 106 G HN 0.139 nan 8.290 nan 0.000 0.501 107 T N -0.416 114.130 114.554 -0.013 0.000 3.000 107 T HA 0.234 4.584 4.350 0.000 0.000 0.248 107 T C 0.417 175.113 174.700 -0.008 0.000 1.034 107 T CA 0.606 62.701 62.100 -0.009 0.000 1.060 107 T CB 0.048 68.912 68.868 -0.007 0.000 0.983 107 T HN 0.539 nan 8.240 nan 0.000 0.482 108 E N 0.582 120.776 120.200 -0.009 0.000 2.340 108 E HA 0.514 4.864 4.350 0.000 0.000 0.273 108 E C -1.374 175.219 176.600 -0.011 0.000 0.891 108 E CA -0.586 55.809 56.400 -0.007 0.000 0.757 108 E CB 2.466 32.163 29.700 -0.005 0.000 1.231 108 E HN 0.114 nan 8.360 nan 0.000 0.439 109 L N 1.904 123.121 121.223 -0.009 0.000 2.334 109 L HA 0.483 4.823 4.340 0.000 0.000 0.275 109 L C -0.208 176.657 176.870 -0.008 0.000 1.036 109 L CA -0.800 54.032 54.840 -0.013 0.000 0.807 109 L CB 1.021 43.073 42.059 -0.012 0.000 1.231 109 L HN 0.331 nan 8.230 nan 0.000 0.438 110 K N 1.854 122.247 120.400 -0.012 0.000 2.307 110 K HA 0.680 5.000 4.320 0.000 0.000 0.263 110 K C 0.033 176.632 176.600 -0.001 0.000 0.973 110 K CA -0.446 55.838 56.287 -0.005 0.000 0.846 110 K CB 1.884 34.379 32.500 -0.007 0.000 1.100 110 K HN 0.825 nan 8.250 nan 0.000 0.438 111 G N 3.390 112.197 108.800 0.011 0.000 2.712 111 G HA2 -0.159 3.801 3.960 0.000 0.000 0.683 111 G HA3 -0.159 3.801 3.960 0.000 0.000 0.683 111 G C -2.894 172.028 174.900 0.037 0.000 1.320 111 G CA -1.159 43.957 45.100 0.027 0.000 0.847 111 G HN 0.437 nan 8.290 nan 0.000 0.553 112 P HA 0.671 nan 4.420 nan 0.000 0.276 112 P C -0.035 177.312 177.300 0.079 0.000 1.252 112 P CA -0.352 62.813 63.100 0.108 0.000 0.802 112 P CB 1.140 32.949 31.700 0.182 0.000 1.035 113 I N -0.504 120.119 120.570 0.088 0.000 3.108 113 I HA 0.529 4.699 4.170 0.000 0.000 0.312 113 I C 0.008 176.201 176.117 0.127 0.000 1.095 113 I CA -1.496 59.815 61.300 0.018 0.000 1.000 113 I CB 2.154 40.162 38.000 0.013 0.000 1.229 113 I HN 0.308 nan 8.210 nan 0.000 0.454 114 A N 2.013 124.882 122.820 0.082 0.000 2.290 114 A HA 0.388 4.708 4.320 0.000 0.000 0.310 114 A C 1.148 178.803 177.584 0.118 0.000 1.202 114 A CA -0.590 51.569 52.037 0.204 0.000 0.837 114 A CB 0.561 19.688 19.000 0.212 0.000 1.139 114 A HN 0.921 nan 8.150 nan 0.000 0.509 115 R N 1.650 122.216 120.500 0.110 0.000 2.133 115 R HA -0.243 4.097 4.340 0.000 0.000 0.247 115 R C 0.700 177.033 176.300 0.055 0.000 1.151 115 R CA 2.272 58.414 56.100 0.069 0.000 0.971 115 R CB -0.440 29.893 30.300 0.055 0.000 0.866 115 R HN 0.683 nan 8.270 nan 0.000 0.447 116 E N 0.893 121.131 120.200 0.063 0.000 2.160 116 E HA -0.116 4.234 4.350 0.000 0.000 0.195 116 E C 1.999 178.623 176.600 0.039 0.000 0.991 116 E CA 1.607 58.033 56.400 0.044 0.000 0.810 116 E CB -0.044 29.689 29.700 0.055 0.000 0.742 116 E HN 0.245 nan 8.360 nan 0.000 0.466 117 V N 0.565 120.521 119.914 0.070 0.000 2.809 117 V HA -0.162 3.958 4.120 0.000 0.000 0.256 117 V C 2.088 178.253 176.094 0.118 0.000 1.080 117 V CA 1.344 63.716 62.300 0.120 0.000 1.102 117 V CB -0.774 31.122 31.823 0.121 0.000 0.705 117 V HN 0.319 nan 8.190 nan 0.000 0.475 118 A N -0.376 122.484 122.820 0.068 0.000 1.845 118 A HA -0.275 4.045 4.320 0.000 0.000 0.215 118 A C 2.192 179.774 177.584 -0.004 0.000 1.195 118 A CA 1.929 53.995 52.037 0.050 0.000 0.616 118 A CB -0.617 18.406 19.000 0.038 0.000 0.832 118 A HN 0.520 nan 8.150 nan 0.000 0.443 119 Q N -0.809 118.973 119.800 -0.029 0.000 2.065 119 Q HA -0.310 4.030 4.340 0.000 0.000 0.213 119 Q C 2.458 178.367 176.000 -0.153 0.000 1.012 119 Q CA 2.424 58.185 55.803 -0.069 0.000 0.876 119 Q CB -0.262 28.437 28.738 -0.064 0.000 0.954 119 Q HN 0.619 nan 8.270 nan 0.000 0.413 120 R N -0.637 119.697 120.500 -0.277 0.000 2.070 120 R HA -0.089 4.251 4.340 0.000 0.000 0.232 120 R C 0.412 176.278 176.300 -0.723 0.000 1.138 120 R CA 1.032 56.755 56.100 -0.629 0.000 0.936 120 R CB -0.081 29.575 30.300 -1.073 0.000 0.839 120 R HN 0.127 nan 8.270 nan 0.000 0.429 121 F N -0.150 119.793 119.950 -0.011 0.000 2.319 121 F HA 0.309 4.836 4.527 -0.000 0.000 0.356 121 F C 1.334 177.127 175.800 -0.012 0.000 1.100 121 F CA -0.738 57.252 58.000 -0.016 0.000 1.220 121 F CB 1.107 40.093 39.000 -0.023 0.000 1.506 121 F HN 0.081 nan 8.300 nan 0.000 0.512 122 G N 0.897 109.741 108.800 0.073 0.000 2.446 122 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 122 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 122 G C 1.802 176.739 174.900 0.063 0.000 1.168 122 G CA 1.177 46.307 45.100 0.050 0.000 0.771 122 G HN 0.568 nan 8.290 nan 0.000 0.551 123 S N 0.231 115.974 115.700 0.071 0.000 2.399 123 S HA -0.093 4.377 4.470 0.000 0.000 0.231 123 S C 2.257 176.889 174.600 0.052 0.000 1.022 123 S CA 1.368 59.599 58.200 0.052 0.000 0.983 123 S CB -0.449 62.779 63.200 0.047 0.000 0.803 123 S HN 0.108 nan 8.310 nan 0.000 0.480 124 V N 2.507 122.472 119.914 0.084 0.000 2.307 124 V HA -0.110 4.010 4.120 0.000 0.000 0.245 124 V C 3.148 179.271 176.094 0.049 0.000 1.045 124 V CA 1.657 63.990 62.300 0.055 0.000 1.024 124 V CB -1.479 30.389 31.823 0.075 0.000 0.651 124 V HN 0.670 nan 8.190 nan 0.000 0.449 125 A N 0.628 123.489 122.820 0.068 0.000 1.908 125 A HA -0.186 4.134 4.320 0.000 0.000 0.218 125 A C 2.213 179.817 177.584 0.033 0.000 1.181 125 A CA 1.946 54.013 52.037 0.049 0.000 0.627 125 A CB -0.798 18.232 19.000 0.050 0.000 0.818 125 A HN 0.715 nan 8.150 nan 0.000 0.445 126 S N -1.063 114.655 115.700 0.030 0.000 3.009 126 S HA 0.463 4.933 4.470 0.000 0.000 0.243 126 S C 0.733 175.342 174.600 0.016 0.000 1.012 126 S CA 0.620 58.833 58.200 0.021 0.000 1.113 126 S CB -0.252 62.959 63.200 0.019 0.000 0.827 126 S HN 1.108 nan 8.310 nan 0.000 0.495 127 A N -0.440 122.389 122.820 0.015 0.000 2.591 127 A HA 0.755 5.075 4.320 0.000 0.000 0.204 127 A C 0.816 178.405 177.584 0.008 0.000 1.410 127 A CA 0.229 52.271 52.037 0.008 0.000 1.065 127 A CB -0.205 18.797 19.000 0.003 0.000 1.362 127 A HN 0.867 nan 8.150 nan 0.000 0.566 128 A N 0.122 122.950 122.820 0.014 0.000 2.425 128 A HA 0.521 4.841 4.320 0.000 0.000 0.249 128 A C 1.069 178.663 177.584 0.017 0.000 1.084 128 A CA 0.801 52.847 52.037 0.016 0.000 0.781 128 A CB 0.175 19.189 19.000 0.024 0.000 1.019 128 A HN 0.206 nan 8.150 nan 0.000 0.490 129 T N 1.696 116.260 114.554 0.018 0.000 3.010 129 T HA 0.208 4.558 4.350 0.000 0.000 0.252 129 T C 0.497 175.211 174.700 0.024 0.000 1.047 129 T CA 1.046 63.156 62.100 0.018 0.000 1.140 129 T CB -0.137 68.740 68.868 0.015 0.000 0.885 129 T HN 0.640 nan 8.240 nan 0.000 0.464 130 M N 1.094 120.713 119.600 0.032 0.000 2.327 130 M HA 0.514 4.994 4.480 0.000 0.000 0.298 130 M C -1.534 174.800 176.300 0.056 0.000 1.065 130 M CA -0.412 54.913 55.300 0.042 0.000 0.916 130 M CB 3.054 35.682 32.600 0.047 0.000 1.630 130 M HN -0.045 nan 8.290 nan 0.000 0.442 131 I N 3.445 124.050 120.570 0.057 0.000 2.448 131 I HA 0.467 4.637 4.170 0.000 0.000 0.281 131 I C -0.569 175.595 176.117 0.078 0.000 1.027 131 I CA -0.745 60.597 61.300 0.071 0.000 1.111 131 I CB 1.478 39.510 38.000 0.054 0.000 1.236 131 I HN 0.408 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.985 119.914 0.119 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.356 62.300 0.093 0.000 1.235 132 V CB 0.000 31.873 31.823 0.083 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556