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 3i56_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.093 121.247 120.200 -0.077 0.000 2.366 2 E HA 0.534 4.884 4.350 0.000 0.000 0.266 2 E C -0.470 176.095 176.600 -0.059 0.000 1.051 2 E CA -0.189 56.169 56.400 -0.071 0.000 0.884 2 E CB 1.344 30.983 29.700 -0.100 0.000 1.006 2 E HN 0.599 nan 8.360 nan 0.000 0.417 3 A N 4.700 127.498 122.820 -0.036 0.000 2.546 3 A HA -0.001 4.319 4.320 0.000 0.000 0.243 3 A C 1.021 178.589 177.584 -0.026 0.000 1.063 3 A CA 0.079 52.104 52.037 -0.021 0.000 0.757 3 A CB 0.164 19.157 19.000 -0.012 0.000 0.991 3 A HN 0.868 nan 8.150 nan 0.000 0.503 4 L N 2.530 123.746 121.223 -0.013 0.000 2.156 4 L HA 0.041 4.381 4.340 0.000 0.000 0.208 4 L C 1.917 178.789 176.870 0.004 0.000 1.095 4 L CA 1.217 56.054 54.840 -0.006 0.000 0.770 4 L CB -0.337 41.732 42.059 0.016 0.000 0.914 4 L HN 1.198 nan 8.230 nan 0.000 0.439 5 G N -0.074 108.730 108.800 0.006 0.000 2.149 5 G HA2 -0.079 3.881 3.960 0.000 0.000 0.235 5 G HA3 -0.079 3.881 3.960 0.000 0.000 0.235 5 G C 0.021 174.932 174.900 0.018 0.000 1.018 5 G CA 0.141 45.246 45.100 0.009 0.000 0.728 5 G HN 0.704 nan 8.290 nan 0.000 0.508 6 A N -1.059 121.775 122.820 0.023 0.000 2.599 6 A HA 0.654 4.974 4.320 0.000 0.000 0.294 6 A C -1.436 176.167 177.584 0.033 0.000 1.055 6 A CA -0.418 51.637 52.037 0.031 0.000 0.683 6 A CB 1.004 20.030 19.000 0.044 0.000 1.278 6 A HN 0.184 nan 8.150 nan 0.000 0.412 7 D N 0.806 121.225 120.400 0.033 0.000 2.317 7 D HA 0.504 5.144 4.640 0.000 0.000 0.234 7 D C -0.531 175.793 176.300 0.040 0.000 1.112 7 D CA 0.278 54.298 54.000 0.033 0.000 0.840 7 D CB 1.593 42.410 40.800 0.027 0.000 1.078 7 D HN 0.277 nan 8.370 nan 0.000 0.486 8 V N 2.772 122.712 119.914 0.043 0.000 2.427 8 V HA 0.374 4.494 4.120 0.000 0.000 0.286 8 V C 0.445 176.563 176.094 0.040 0.000 1.034 8 V CA -0.557 61.771 62.300 0.047 0.000 0.893 8 V CB 1.829 33.682 31.823 0.050 0.000 0.982 8 V HN 0.488 nan 8.190 nan 0.000 0.452 9 T N 4.838 119.415 114.554 0.039 0.000 2.753 9 T HA 0.298 4.648 4.350 0.000 0.000 0.297 9 T C -0.059 174.657 174.700 0.027 0.000 0.981 9 T CA -0.317 61.802 62.100 0.031 0.000 0.956 9 T CB 0.703 69.588 68.868 0.029 0.000 0.936 9 T HN 0.690 nan 8.240 nan 0.000 0.463 10 Q N 1.564 121.374 119.800 0.016 0.000 2.263 10 Q HA 0.324 4.664 4.340 0.000 0.000 0.289 10 Q C 1.366 177.366 176.000 -0.000 0.000 1.061 10 Q CA 0.249 56.051 55.803 -0.002 0.000 0.927 10 Q CB 0.456 29.176 28.738 -0.030 0.000 1.154 10 Q HN 0.862 nan 8.270 nan 0.000 0.378 11 G N 2.977 111.777 108.800 0.001 0.000 2.921 11 G HA2 0.205 4.165 3.960 0.000 0.000 0.213 11 G HA3 0.205 4.165 3.960 0.000 0.000 0.213 11 G C 0.003 174.900 174.900 -0.004 0.000 1.143 11 G CA -0.102 45.001 45.100 0.006 0.000 0.764 11 G HN 0.401 nan 8.290 nan 0.000 0.542 12 L N 0.082 121.293 121.223 -0.021 0.000 2.322 12 L HA 0.665 5.005 4.340 0.000 0.000 0.269 12 L C -0.317 176.531 176.870 -0.037 0.000 1.012 12 L CA -0.862 53.962 54.840 -0.028 0.000 0.815 12 L CB 2.052 44.087 42.059 -0.040 0.000 1.295 12 L HN -0.003 nan 8.230 nan 0.000 0.438 13 E N 0.233 120.417 120.200 -0.025 0.000 2.410 13 E HA 0.279 4.629 4.350 0.000 0.000 0.269 13 E C -1.355 175.224 176.600 -0.035 0.000 0.937 13 E CA -1.108 55.282 56.400 -0.017 0.000 0.793 13 E CB 2.815 32.539 29.700 0.040 0.000 1.314 13 E HN 0.343 nan 8.360 nan 0.000 0.447 14 K N 0.157 120.532 120.400 -0.041 0.000 2.447 14 K HA 0.151 4.471 4.320 0.000 0.000 0.281 14 K C 0.571 177.135 176.600 -0.060 0.000 1.031 14 K CA 1.275 57.531 56.287 -0.051 0.000 1.019 14 K CB -0.067 32.403 32.500 -0.050 0.000 0.918 14 K HN 0.738 nan 8.250 nan 0.000 0.476 15 G N 2.244 111.015 108.800 -0.048 0.000 2.179 15 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 15 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 15 G C -0.150 174.729 174.900 -0.034 0.000 0.990 15 G CA 0.056 45.129 45.100 -0.045 0.000 0.646 15 G HN 0.616 nan 8.290 nan 0.000 0.517 16 S N 0.692 116.374 115.700 -0.030 0.000 2.549 16 S HA 0.505 4.975 4.470 0.000 0.000 0.283 16 S C 0.629 175.215 174.600 -0.024 0.000 1.320 16 S CA -0.061 58.125 58.200 -0.023 0.000 1.058 16 S CB 0.804 63.990 63.200 -0.022 0.000 0.882 16 S HN 0.403 nan 8.310 nan 0.000 0.498 17 L N 5.335 126.546 121.223 -0.019 0.000 2.261 17 L HA 0.523 4.863 4.340 0.000 0.000 0.289 17 L C 0.198 177.056 176.870 -0.020 0.000 1.059 17 L CA -0.321 54.507 54.840 -0.020 0.000 0.816 17 L CB -0.019 42.031 42.059 -0.015 0.000 1.191 17 L HN 0.614 nan 8.230 nan 0.000 0.431 18 I N -0.671 119.883 120.570 -0.026 0.000 3.170 18 I HA 0.669 4.839 4.170 0.000 0.000 0.312 18 I C -0.031 176.067 176.117 -0.032 0.000 1.085 18 I CA -0.720 60.562 61.300 -0.030 0.000 0.999 18 I CB 2.192 40.168 38.000 -0.041 0.000 1.233 18 I HN 0.297 nan 8.210 nan 0.000 0.467 19 T N 0.489 115.022 114.554 -0.035 0.000 2.909 19 T HA 0.249 4.599 4.350 0.000 0.000 0.286 19 T C -0.434 174.240 174.700 -0.043 0.000 1.002 19 T CA -0.473 61.607 62.100 -0.034 0.000 1.074 19 T CB 1.243 70.095 68.868 -0.028 0.000 0.984 19 T HN 0.689 nan 8.240 nan 0.000 0.495 20 C N 3.551 122.828 119.300 -0.038 0.000 2.168 20 C HA 0.626 5.086 4.460 0.000 0.000 0.333 20 C C 1.274 176.240 174.990 -0.040 0.000 1.106 20 C CA -0.815 58.178 59.018 -0.043 0.000 1.574 20 C CB -2.246 25.472 27.740 -0.037 0.000 2.055 20 C HN 1.000 nan 8.230 nan 0.000 0.473 21 A N 5.038 127.830 122.820 -0.048 0.000 3.029 21 A HA 0.421 4.741 4.320 0.000 0.000 0.251 21 A C 0.150 177.712 177.584 -0.037 0.000 1.749 21 A CA 0.207 52.219 52.037 -0.042 0.000 1.386 21 A CB -0.661 18.307 19.000 -0.054 0.000 1.043 21 A HN 0.989 nan 8.150 nan 0.000 0.638 22 D N -1.991 118.390 120.400 -0.032 0.000 2.713 22 D HA 0.140 4.780 4.640 0.000 0.000 0.306 22 D C -0.282 176.005 176.300 -0.022 0.000 1.299 22 D CA -0.502 53.482 54.000 -0.027 0.000 0.823 22 D CB 0.009 40.789 40.800 -0.033 0.000 1.353 22 D HN -0.006 nan 8.370 nan 0.000 0.447 23 N N -1.111 117.577 118.700 -0.019 0.000 2.320 23 N HA 0.025 4.765 4.740 0.000 0.000 0.237 23 N C 0.786 176.287 175.510 -0.016 0.000 1.129 23 N CA 0.273 53.314 53.050 -0.015 0.000 0.854 23 N CB -0.282 38.198 38.487 -0.012 0.000 1.083 23 N HN 0.535 nan 8.380 nan 0.000 0.504 24 T N -3.926 110.616 114.554 -0.020 0.000 2.915 24 T HA 0.146 4.496 4.350 0.000 0.000 0.269 24 T C 1.546 176.236 174.700 -0.017 0.000 1.071 24 T CA 1.322 63.410 62.100 -0.020 0.000 1.132 24 T CB -0.333 68.520 68.868 -0.025 0.000 0.878 24 T HN 0.422 nan 8.240 nan 0.000 0.479 25 G N 0.813 109.603 108.800 -0.017 0.000 2.211 25 G HA2 0.108 4.068 3.960 0.000 0.000 0.201 25 G HA3 0.108 4.068 3.960 0.000 0.000 0.201 25 G C 0.186 175.076 174.900 -0.016 0.000 0.997 25 G CA -0.196 44.896 45.100 -0.014 0.000 0.652 25 G HN 1.105 nan 8.290 nan 0.000 0.500 26 A N 0.255 123.064 122.820 -0.019 0.000 2.289 26 A HA 0.823 5.143 4.320 0.000 0.000 0.298 26 A C 1.078 178.649 177.584 -0.021 0.000 1.208 26 A CA 0.342 52.367 52.037 -0.021 0.000 0.845 26 A CB 0.543 19.528 19.000 -0.025 0.000 1.125 26 A HN 0.374 nan 8.150 nan 0.000 0.517 27 R N 0.993 121.482 120.500 -0.019 0.000 2.102 27 R HA 0.159 4.499 4.340 0.000 0.000 0.208 27 R C 0.331 176.619 176.300 -0.020 0.000 1.131 27 R CA 0.519 56.608 56.100 -0.018 0.000 1.054 27 R CB 0.303 30.594 30.300 -0.014 0.000 0.954 27 R HN 0.822 nan 8.270 nan 0.000 0.465 28 E N 1.148 121.336 120.200 -0.020 0.000 2.199 28 E HA 0.349 4.699 4.350 0.000 0.000 0.265 28 E C -1.251 175.334 176.600 -0.025 0.000 0.882 28 E CA -0.340 56.048 56.400 -0.021 0.000 0.759 28 E CB 1.273 30.963 29.700 -0.017 0.000 1.148 28 E HN 0.018 nan 8.360 nan 0.000 0.412 29 L N 3.555 124.760 121.223 -0.029 0.000 2.334 29 L HA 0.542 4.882 4.340 0.000 0.000 0.272 29 L C -0.133 176.719 176.870 -0.031 0.000 1.020 29 L CA -0.859 53.962 54.840 -0.032 0.000 0.812 29 L CB 1.689 43.723 42.059 -0.041 0.000 1.264 29 L HN 0.393 nan 8.230 nan 0.000 0.439 30 K N 1.882 122.265 120.400 -0.030 0.000 2.463 30 K HA 0.433 4.753 4.320 0.000 0.000 0.255 30 K C -1.191 175.391 176.600 -0.031 0.000 0.942 30 K CA -0.607 55.663 56.287 -0.029 0.000 0.814 30 K CB 1.885 34.370 32.500 -0.025 0.000 1.122 30 K HN 0.358 nan 8.250 nan 0.000 0.425 31 V N 6.422 126.315 119.914 -0.034 0.000 2.585 31 V HA 0.038 4.158 4.120 0.000 0.000 0.296 31 V C 1.289 177.364 176.094 -0.031 0.000 1.035 31 V CA 0.419 62.697 62.300 -0.036 0.000 1.084 31 V CB 0.745 32.543 31.823 -0.042 0.000 0.953 31 V HN 0.827 nan 8.190 nan 0.000 0.483 32 I N 1.643 122.199 120.570 -0.024 0.000 3.673 32 I HA 0.157 4.327 4.170 0.000 0.000 0.281 32 I C 0.797 176.909 176.117 -0.008 0.000 1.182 32 I CA 0.578 61.868 61.300 -0.017 0.000 1.391 32 I CB 0.781 38.774 38.000 -0.011 0.000 1.383 32 I HN 0.649 nan 8.210 nan 0.000 0.456 33 S N -0.459 115.241 115.700 -0.001 0.000 2.671 33 S HA 0.623 5.093 4.470 0.000 0.000 0.277 33 S C -0.938 173.673 174.600 0.018 0.000 1.165 33 S CA -0.538 57.672 58.200 0.017 0.000 0.822 33 S CB 3.010 66.232 63.200 0.036 0.000 1.150 33 S HN -0.159 nan 8.310 nan 0.000 0.479 34 V N 1.585 121.524 119.914 0.043 0.000 2.588 34 V HA 0.395 4.515 4.120 0.000 0.000 0.304 34 V C -0.541 175.640 176.094 0.145 0.000 1.042 34 V CA -0.738 61.597 62.300 0.058 0.000 0.877 34 V CB 1.417 33.212 31.823 -0.046 0.000 0.996 34 V HN 0.953 nan 8.190 nan 0.000 0.425 35 H N 3.046 122.157 119.070 0.068 0.000 2.928 35 H HA 0.406 4.962 4.556 0.000 0.000 0.338 35 H C 1.303 176.701 175.328 0.118 0.000 1.047 35 H CA 1.861 57.959 56.048 0.084 0.000 1.435 35 H CB 0.855 30.661 29.762 0.075 0.000 1.428 35 H HN 1.108 nan 8.280 nan 0.000 0.590 36 G N 3.326 111.996 108.800 -0.217 0.000 2.203 36 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 36 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 36 G C -0.293 174.641 174.900 0.057 0.000 1.012 36 G CA 0.740 45.793 45.100 -0.079 0.000 0.749 36 G HN 0.698 nan 8.290 nan 0.000 0.512 37 Y N 0.505 120.785 120.300 -0.033 0.000 2.361 37 Y HA 0.647 5.197 4.550 0.000 0.000 0.332 37 Y C 0.117 176.009 175.900 -0.014 0.000 1.101 37 Y CA -0.757 57.340 58.100 -0.005 0.000 1.137 37 Y CB 2.220 40.689 38.460 0.015 0.000 1.207 37 Y HN 0.325 nan 8.280 nan 0.000 0.463 38 S N 4.081 119.335 115.700 -0.743 0.000 2.680 38 S HA 0.530 5.000 4.470 0.000 0.000 0.262 38 S C -0.080 174.084 174.600 -0.727 0.000 1.138 38 S CA -0.117 57.789 58.200 -0.489 0.000 1.072 38 S CB -0.077 62.969 63.200 -0.257 0.000 1.097 38 S HN 1.157 nan 8.310 nan 0.000 0.468 39 G N 2.040 110.527 108.800 -0.521 0.000 2.935 39 G HA2 0.555 4.515 3.960 0.000 0.000 0.157 39 G HA3 0.555 4.515 3.960 0.000 0.000 0.157 39 G C 0.055 174.889 174.900 -0.111 0.000 1.712 39 G CA 0.235 45.178 45.100 -0.261 0.000 1.071 39 G HN 0.820 nan 8.290 nan 0.000 0.539 40 T N -1.593 112.954 114.554 -0.011 0.000 2.821 40 T HA 0.396 4.746 4.350 0.000 0.000 0.306 40 T C -0.880 173.833 174.700 0.023 0.000 1.313 40 T CA -0.678 61.419 62.100 -0.005 0.000 1.012 40 T CB 1.467 70.332 68.868 -0.004 0.000 1.298 40 T HN 0.494 nan 8.240 nan 0.000 0.502 41 K N 2.264 122.674 120.400 0.015 0.000 2.511 41 K HA -0.030 4.290 4.320 0.000 0.000 0.280 41 K C 0.540 177.159 176.600 0.032 0.000 1.008 41 K CA 0.769 57.070 56.287 0.024 0.000 1.050 41 K CB 0.019 32.528 32.500 0.014 0.000 0.889 41 K HN 0.689 nan 8.250 nan 0.000 0.484 42 N N 0.891 119.621 118.700 0.050 0.000 2.951 42 N HA -0.243 4.497 4.740 0.000 0.000 0.218 42 N C -0.212 175.340 175.510 0.070 0.000 0.858 42 N CA 1.223 54.309 53.050 0.060 0.000 1.050 42 N CB -0.815 37.688 38.487 0.026 0.000 1.012 42 N HN 0.709 nan 8.380 nan 0.000 0.611 43 R N 2.043 122.583 120.500 0.067 0.000 2.401 43 R HA 0.062 4.402 4.340 0.000 0.000 0.299 43 R C -0.522 175.900 176.300 0.203 0.000 1.064 43 R CA -0.131 56.009 56.100 0.068 0.000 1.000 43 R CB 0.296 30.644 30.300 0.081 0.000 0.973 43 R HN 0.053 nan 8.270 nan 0.000 0.438 44 H N 5.505 124.606 119.070 0.053 0.000 2.848 44 H HA 0.115 4.671 4.556 -0.000 0.000 0.317 44 H C -1.867 173.487 175.328 0.043 0.000 1.046 44 H CA -2.287 53.785 56.048 0.040 0.000 1.470 44 H CB 0.398 30.168 29.762 0.014 0.000 1.483 44 H HN 0.473 nan 8.280 nan 0.000 0.548 45 P HA -0.003 nan 4.420 nan 0.000 0.261 45 P C -0.182 177.002 177.300 -0.192 0.000 1.203 45 P CA -0.080 63.040 63.100 0.033 0.000 0.767 45 P CB 0.391 32.151 31.700 0.101 0.000 0.785 46 K N 2.357 122.507 120.400 -0.416 0.000 2.143 46 K HA 0.751 5.071 4.320 0.000 0.000 0.272 46 K C -0.557 175.812 176.600 -0.385 0.000 1.001 46 K CA -0.963 55.135 56.287 -0.316 0.000 0.915 46 K CB 1.404 33.799 32.500 -0.176 0.000 1.047 46 K HN 0.350 nan 8.250 nan 0.000 0.458 47 A N 1.880 124.583 122.820 -0.195 0.000 2.454 47 A HA 0.856 5.176 4.320 0.000 0.000 0.302 47 A C -0.554 176.985 177.584 -0.075 0.000 1.079 47 A CA -0.360 51.594 52.037 -0.138 0.000 0.731 47 A CB 1.995 20.931 19.000 -0.106 0.000 1.299 47 A HN 0.923 nan 8.150 nan 0.000 0.413 48 G N -0.659 108.114 108.800 -0.045 0.000 2.682 48 G HA2 0.534 4.494 3.960 0.000 0.000 0.303 48 G HA3 0.534 4.494 3.960 0.000 0.000 0.303 48 G C -1.230 173.667 174.900 -0.006 0.000 1.341 48 G CA -0.824 44.265 45.100 -0.019 0.000 0.784 48 G HN 1.072 nan 8.290 nan 0.000 0.497 49 L N 1.030 122.255 121.223 0.003 0.000 2.628 49 L HA 0.361 4.701 4.340 0.000 0.000 0.274 49 L C 1.541 178.441 176.870 0.051 0.000 1.209 49 L CA 2.279 57.122 54.840 0.005 0.000 0.930 49 L CB 0.348 42.419 42.059 0.020 0.000 1.183 49 L HN 1.741 nan 8.230 nan 0.000 0.492 50 G N 2.259 111.108 108.800 0.082 0.000 2.195 50 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 50 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 50 G C 0.119 175.172 174.900 0.255 0.000 0.984 50 G CA 0.062 45.279 45.100 0.194 0.000 0.633 50 G HN 0.633 nan 8.290 nan 0.000 0.525 51 D N 0.720 121.198 120.400 0.130 0.000 2.302 51 D HA 0.333 4.973 4.640 0.000 0.000 0.248 51 D C 0.257 176.594 176.300 0.061 0.000 1.094 51 D CA 0.052 54.123 54.000 0.118 0.000 0.897 51 D CB 1.296 42.126 40.800 0.049 0.000 1.200 51 D HN 0.262 nan 8.370 nan 0.000 0.429 52 K N 3.471 123.924 120.400 0.089 0.000 2.263 52 K HA 0.273 4.593 4.320 0.000 0.000 0.282 52 K C 0.028 176.630 176.600 0.004 0.000 1.089 52 K CA -0.440 55.813 56.287 -0.057 0.000 0.907 52 K CB 0.220 32.672 32.500 -0.079 0.000 1.148 52 K HN 0.448 nan 8.250 nan 0.000 0.470 53 I N -0.026 120.516 120.570 -0.046 0.000 2.924 53 I HA 0.469 4.639 4.170 0.000 0.000 0.316 53 I C -0.445 175.660 176.117 -0.019 0.000 1.014 53 I CA -0.778 60.512 61.300 -0.017 0.000 1.106 53 I CB 2.002 39.978 38.000 -0.040 0.000 1.311 53 I HN 0.238 nan 8.210 nan 0.000 0.502 54 T N 3.495 118.049 114.554 -0.000 0.000 2.794 54 T HA 0.612 4.962 4.350 0.000 0.000 0.280 54 T C -0.228 174.462 174.700 -0.017 0.000 0.987 54 T CA -0.515 61.584 62.100 -0.002 0.000 0.993 54 T CB 1.507 70.387 68.868 0.021 0.000 0.939 54 T HN 0.634 nan 8.240 nan 0.000 0.449 55 V N 0.332 120.230 119.914 -0.025 0.000 3.040 55 V HA 0.977 5.097 4.120 0.000 0.000 0.312 55 V C -0.346 175.733 176.094 -0.025 0.000 1.115 55 V CA -1.230 61.052 62.300 -0.029 0.000 0.998 55 V CB 2.035 33.834 31.823 -0.040 0.000 1.042 55 V HN 0.908 nan 8.190 nan 0.000 0.433 56 S N 0.637 116.322 115.700 -0.024 0.000 2.503 56 S HA 0.774 5.244 4.470 0.000 0.000 0.301 56 S C -0.611 173.976 174.600 -0.023 0.000 1.087 56 S CA -0.760 57.427 58.200 -0.021 0.000 1.042 56 S CB 1.554 64.743 63.200 -0.018 0.000 1.043 56 S HN 1.127 nan 8.310 nan 0.000 0.489 57 V N 3.972 123.873 119.914 -0.021 0.000 2.405 57 V HA 0.187 4.307 4.120 0.000 0.000 0.264 57 V C 1.160 177.244 176.094 -0.018 0.000 1.048 57 V CA -0.106 62.181 62.300 -0.021 0.000 0.966 57 V CB -0.012 31.799 31.823 -0.020 0.000 1.015 57 V HN 1.138 nan 8.190 nan 0.000 0.477 58 T N 3.537 118.080 114.554 -0.018 0.000 2.814 58 T HA 0.081 4.431 4.350 0.000 0.000 0.254 58 T C 0.689 175.380 174.700 -0.014 0.000 1.037 58 T CA 0.776 62.867 62.100 -0.016 0.000 1.143 58 T CB 0.149 69.008 68.868 -0.016 0.000 0.866 58 T HN 0.515 nan 8.240 nan 0.000 0.431 59 K N 0.271 120.662 120.400 -0.015 0.000 2.328 59 K HA 0.627 4.947 4.320 0.000 0.000 0.246 59 K C -0.078 176.514 176.600 -0.014 0.000 0.955 59 K CA -0.588 55.691 56.287 -0.013 0.000 0.817 59 K CB 2.330 34.823 32.500 -0.012 0.000 1.208 59 K HN 0.380 nan 8.250 nan 0.000 0.432 60 G N -0.040 108.753 108.800 -0.012 0.000 2.320 60 G HA2 -0.069 3.891 3.960 0.000 0.000 0.274 60 G HA3 -0.069 3.891 3.960 0.000 0.000 0.274 60 G C -0.922 173.972 174.900 -0.010 0.000 1.324 60 G CA -0.730 44.362 45.100 -0.012 0.000 0.957 60 G HN 0.604 nan 8.290 nan 0.000 0.481 61 T N -0.221 114.326 114.554 -0.011 0.000 2.930 61 T HA 0.450 4.800 4.350 0.000 0.000 0.306 61 T C -1.185 173.509 174.700 -0.009 0.000 1.045 61 T CA -0.147 61.947 62.100 -0.009 0.000 1.134 61 T CB 1.460 70.323 68.868 -0.009 0.000 0.961 61 T HN 0.246 nan 8.240 nan 0.000 0.545 62 P HA -0.151 nan 4.420 nan 0.000 0.218 62 P C 1.520 178.815 177.300 -0.008 0.000 1.146 62 P CA 1.016 64.112 63.100 -0.007 0.000 0.820 62 P CB 0.134 31.830 31.700 -0.006 0.000 0.778 63 E N -1.687 118.508 120.200 -0.008 0.000 2.112 63 E HA -0.020 4.330 4.350 0.000 0.000 0.190 63 E C 1.832 178.426 176.600 -0.010 0.000 0.979 63 E CA 1.018 57.413 56.400 -0.008 0.000 0.814 63 E CB -0.540 29.155 29.700 -0.008 0.000 0.762 63 E HN 0.268 nan 8.360 nan 0.000 0.460 64 M N 0.254 119.848 119.600 -0.011 0.000 2.388 64 M HA 0.032 4.512 4.480 0.000 0.000 0.265 64 M C 1.155 177.447 176.300 -0.014 0.000 1.088 64 M CA 0.263 55.555 55.300 -0.013 0.000 1.134 64 M CB -0.452 32.139 32.600 -0.015 0.000 1.384 64 M HN -0.103 nan 8.290 nan 0.000 0.447 65 R N 0.859 121.351 120.500 -0.012 0.000 2.679 65 R HA 0.005 4.345 4.340 0.000 0.000 0.268 65 R C 0.532 176.825 176.300 -0.011 0.000 1.044 65 R CA 0.471 56.563 56.100 -0.012 0.000 1.105 65 R CB 0.431 30.724 30.300 -0.010 0.000 0.989 65 R HN 0.284 nan 8.270 nan 0.000 0.447 66 R N 0.152 120.645 120.500 -0.012 0.000 3.884 66 R HA -0.237 4.103 4.340 0.000 0.000 0.464 66 R C -0.422 175.872 176.300 -0.011 0.000 0.963 66 R CA 1.358 57.451 56.100 -0.011 0.000 1.408 66 R CB -1.003 29.291 30.300 -0.009 0.000 2.054 66 R HN 0.723 nan 8.270 nan 0.000 0.522 67 Q N 0.934 120.726 119.800 -0.013 0.000 2.352 67 Q HA 0.267 4.607 4.340 0.000 0.000 0.260 67 Q C -0.161 175.830 176.000 -0.014 0.000 0.976 67 Q CA 0.052 55.847 55.803 -0.013 0.000 0.881 67 Q CB 1.388 30.118 28.738 -0.014 0.000 1.235 67 Q HN -0.044 nan 8.270 nan 0.000 0.419 68 V N 5.473 125.379 119.914 -0.012 0.000 2.270 68 V HA 0.265 4.385 4.120 0.000 0.000 0.263 68 V C -0.073 176.013 176.094 -0.013 0.000 1.066 68 V CA -0.118 62.175 62.300 -0.012 0.000 0.857 68 V CB -0.342 31.477 31.823 -0.007 0.000 1.099 68 V HN 0.547 nan 8.190 nan 0.000 0.476 69 L N 2.835 124.046 121.223 -0.020 0.000 2.304 69 L HA 0.672 5.012 4.340 0.000 0.000 0.268 69 L C 0.198 177.049 176.870 -0.033 0.000 1.010 69 L CA -0.833 53.992 54.840 -0.026 0.000 0.813 69 L CB 1.899 43.938 42.059 -0.032 0.000 1.315 69 L HN 0.393 nan 8.230 nan 0.000 0.445 70 E N 0.051 120.225 120.200 -0.043 0.000 2.248 70 E HA 0.730 5.080 4.350 0.000 0.000 0.272 70 E C -0.920 175.622 176.600 -0.096 0.000 1.008 70 E CA -0.530 55.833 56.400 -0.061 0.000 0.856 70 E CB 2.105 31.767 29.700 -0.064 0.000 1.120 70 E HN 0.635 nan 8.360 nan 0.000 0.397 71 A N 1.572 124.317 122.820 -0.124 0.000 2.583 71 A HA 0.676 4.996 4.320 0.000 0.000 0.289 71 A C -1.492 175.947 177.584 -0.242 0.000 1.151 71 A CA -0.588 51.351 52.037 -0.164 0.000 0.695 71 A CB 1.591 20.520 19.000 -0.120 0.000 1.290 71 A HN 0.329 nan 8.150 nan 0.000 0.419 72 V N 0.685 120.427 119.914 -0.285 0.000 2.531 72 V HA 0.388 4.508 4.120 0.000 0.000 0.301 72 V C -0.477 175.490 176.094 -0.212 0.000 1.034 72 V CA -0.586 61.492 62.300 -0.371 0.000 0.865 72 V CB 1.777 33.206 31.823 -0.657 0.000 0.995 72 V HN 0.695 nan 8.190 nan 0.000 0.424 73 V N 6.279 126.105 119.914 -0.145 0.000 2.397 73 V HA 0.090 4.210 4.120 0.000 0.000 0.262 73 V C 1.033 177.058 176.094 -0.115 0.000 1.047 73 V CA 0.317 62.550 62.300 -0.112 0.000 1.003 73 V CB 0.830 32.605 31.823 -0.079 0.000 1.037 73 V HN 0.746 nan 8.190 nan 0.000 0.480 74 V N 5.340 125.161 119.914 -0.156 0.000 2.331 74 V HA 0.082 4.202 4.120 0.000 0.000 0.242 74 V C 1.178 177.041 176.094 -0.386 0.000 1.034 74 V CA 1.390 63.575 62.300 -0.193 0.000 1.027 74 V CB -0.115 31.611 31.823 -0.161 0.000 0.667 74 V HN 0.776 nan 8.190 nan 0.000 0.457 75 R N 0.184 120.409 120.500 -0.458 0.000 2.854 75 R HA 0.679 5.019 4.340 0.000 0.000 0.271 75 R C -1.001 175.054 176.300 -0.408 0.000 0.996 75 R CA -0.552 55.050 56.100 -0.829 0.000 0.961 75 R CB 1.865 31.748 30.300 -0.695 0.000 1.182 75 R HN 0.523 nan 8.270 nan 0.000 0.479 76 Q N 0.168 119.802 119.800 -0.277 0.000 2.426 76 Q HA 0.375 4.715 4.340 0.000 0.000 0.278 76 Q C -0.395 175.713 176.000 0.180 0.000 1.007 76 Q CA -0.970 54.832 55.803 -0.002 0.000 0.850 76 Q CB 2.033 30.774 28.738 0.005 0.000 1.427 76 Q HN 0.433 nan 8.270 nan 0.000 0.391 77 R N 0.333 120.904 120.500 0.118 0.000 2.090 77 R HA 0.040 4.380 4.340 0.000 0.000 0.228 77 R C 0.129 176.489 176.300 0.101 0.000 1.110 77 R CA 0.773 56.945 56.100 0.120 0.000 0.973 77 R CB 0.116 30.458 30.300 0.070 0.000 0.869 77 R HN 0.436 nan 8.270 nan 0.000 0.440 78 K N 1.779 122.228 120.400 0.082 0.000 2.368 78 K HA 0.115 4.435 4.320 0.000 0.000 0.282 78 K C -2.486 174.161 176.600 0.078 0.000 1.035 78 K CA -2.113 54.212 56.287 0.062 0.000 0.973 78 K CB 0.810 33.336 32.500 0.044 0.000 0.957 78 K HN -0.239 nan 8.250 nan 0.000 0.474 79 P HA 0.010 nan 4.420 nan 0.000 0.267 79 P C -0.803 176.531 177.300 0.057 0.000 1.200 79 P CA 0.171 63.299 63.100 0.047 0.000 0.772 79 P CB 0.287 31.999 31.700 0.020 0.000 0.855 80 I N -0.944 119.664 120.570 0.064 0.000 2.569 80 I HA 0.598 4.768 4.170 0.000 0.000 0.296 80 I C -0.280 175.862 176.117 0.042 0.000 1.028 80 I CA -1.227 60.113 61.300 0.066 0.000 1.082 80 I CB 2.607 40.669 38.000 0.104 0.000 1.264 80 I HN 0.082 nan 8.210 nan 0.000 0.429 81 R N 5.601 126.121 120.500 0.034 0.000 2.198 81 R HA 0.456 4.796 4.340 0.000 0.000 0.339 81 R C -0.477 175.837 176.300 0.023 0.000 1.020 81 R CA -0.598 55.516 56.100 0.023 0.000 0.864 81 R CB 0.813 31.124 30.300 0.018 0.000 1.105 81 R HN 0.771 nan 8.270 nan 0.000 0.463 82 R N 4.132 124.642 120.500 0.018 0.000 2.615 82 R HA 0.119 4.459 4.340 0.000 0.000 0.270 82 R C -1.628 174.679 176.300 0.011 0.000 1.081 82 R CA -1.684 54.426 56.100 0.017 0.000 1.154 82 R CB 0.546 30.853 30.300 0.012 0.000 1.063 82 R HN 0.463 nan 8.270 nan 0.000 0.519 83 P HA -0.213 nan 4.420 nan 0.000 0.217 83 P C 0.366 177.669 177.300 0.005 0.000 1.148 83 P CA 1.417 64.522 63.100 0.008 0.000 0.834 83 P CB 0.075 31.779 31.700 0.007 0.000 0.783 84 D N -1.938 118.465 120.400 0.003 0.000 2.324 84 D HA 0.022 4.662 4.640 0.000 0.000 0.235 84 D C 1.424 177.724 176.300 -0.000 0.000 1.095 84 D CA 0.764 54.765 54.000 0.001 0.000 0.871 84 D CB -0.789 40.011 40.800 -0.001 0.000 0.906 84 D HN 0.254 nan 8.370 nan 0.000 0.522 85 G N 0.099 108.900 108.800 0.002 0.000 2.267 85 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 85 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 85 G C 0.534 175.433 174.900 -0.001 0.000 0.998 85 G CA 0.458 45.559 45.100 0.001 0.000 0.620 85 G HN 0.477 nan 8.290 nan 0.000 0.529 86 T N 3.419 117.970 114.554 -0.005 0.000 2.916 86 T HA 0.488 4.838 4.350 0.000 0.000 0.303 86 T C 0.676 175.369 174.700 -0.012 0.000 1.025 86 T CA -0.061 62.032 62.100 -0.011 0.000 1.142 86 T CB 0.957 69.815 68.868 -0.016 0.000 0.947 86 T HN 0.337 nan 8.240 nan 0.000 0.544 87 R N 1.897 122.387 120.500 -0.017 0.000 2.457 87 R HA 0.610 4.950 4.340 0.000 0.000 0.284 87 R C -0.839 175.435 176.300 -0.045 0.000 1.024 87 R CA -0.663 55.426 56.100 -0.018 0.000 1.025 87 R CB 1.106 31.398 30.300 -0.013 0.000 1.063 87 R HN 0.387 nan 8.270 nan 0.000 0.493 88 V N 3.108 122.991 119.914 -0.051 0.000 2.525 88 V HA 0.371 4.491 4.120 0.000 0.000 0.299 88 V C -0.265 175.736 176.094 -0.156 0.000 1.034 88 V CA -0.899 61.318 62.300 -0.138 0.000 0.863 88 V CB 1.811 33.543 31.823 -0.152 0.000 0.999 88 V HN 0.725 nan 8.190 nan 0.000 0.423 89 K N 3.449 123.705 120.400 -0.238 0.000 2.328 89 K HA 0.838 5.158 4.320 0.000 0.000 0.246 89 K C -1.492 174.909 176.600 -0.331 0.000 0.955 89 K CA -0.698 55.504 56.287 -0.142 0.000 0.817 89 K CB 2.354 34.836 32.500 -0.030 0.000 1.208 89 K HN 0.277 nan 8.250 nan 0.000 0.432 90 F N 0.379 120.331 119.950 0.004 0.000 2.518 90 F HA 0.265 4.792 4.527 0.000 0.000 0.338 90 F C 1.830 177.631 175.800 0.001 0.000 1.065 90 F CA -0.862 57.140 58.000 0.003 0.000 1.012 90 F CB 1.147 40.149 39.000 0.003 0.000 1.297 90 F HN 0.744 nan 8.300 nan 0.000 0.489 91 E N 0.318 120.645 120.200 0.211 0.000 2.076 91 E HA -0.108 4.242 4.350 0.000 0.000 0.190 91 E C -0.352 176.305 176.600 0.096 0.000 0.979 91 E CA 1.186 57.652 56.400 0.111 0.000 0.807 91 E CB -0.044 29.707 29.700 0.086 0.000 0.761 91 E HN 0.751 nan 8.360 nan 0.000 0.454 92 D N -0.962 119.501 120.400 0.106 0.000 2.636 92 D HA 0.177 4.817 4.640 0.000 0.000 0.275 92 D C -0.580 175.738 176.300 0.030 0.000 1.130 92 D CA -0.767 53.265 54.000 0.053 0.000 1.031 92 D CB 0.096 40.912 40.800 0.027 0.000 1.451 92 D HN -0.190 nan 8.370 nan 0.000 0.505 93 N N -0.564 118.133 118.700 -0.004 0.000 2.425 93 N HA 0.602 5.342 4.740 0.000 0.000 0.268 93 N C -0.949 174.524 175.510 -0.063 0.000 0.991 93 N CA -0.398 52.629 53.050 -0.038 0.000 0.931 93 N CB 1.740 40.213 38.487 -0.024 0.000 1.130 93 N HN 0.592 nan 8.380 nan 0.000 0.493 94 A N 1.064 123.819 122.820 -0.108 0.000 2.498 94 A HA 0.909 5.229 4.320 0.000 0.000 0.298 94 A C -1.201 176.311 177.584 -0.120 0.000 1.075 94 A CA -0.656 51.318 52.037 -0.105 0.000 0.714 94 A CB 1.755 20.693 19.000 -0.103 0.000 1.299 94 A HN 0.642 nan 8.150 nan 0.000 0.407 95 A N 0.262 123.022 122.820 -0.099 0.000 2.515 95 A HA 0.777 5.097 4.320 0.000 0.000 0.296 95 A C -1.392 176.133 177.584 -0.099 0.000 1.094 95 A CA -0.515 51.458 52.037 -0.108 0.000 0.718 95 A CB 1.554 20.493 19.000 -0.101 0.000 1.307 95 A HN 1.414 nan 8.150 nan 0.000 0.408 96 V N 2.326 122.170 119.914 -0.115 0.000 2.487 96 V HA 0.327 4.447 4.120 0.000 0.000 0.298 96 V C -0.095 175.929 176.094 -0.117 0.000 1.028 96 V CA -0.321 61.917 62.300 -0.102 0.000 0.860 96 V CB 1.428 33.193 31.823 -0.097 0.000 0.991 96 V HN 0.751 nan 8.190 nan 0.000 0.427 97 I N 4.763 125.278 120.570 -0.091 0.000 2.710 97 I HA 0.176 4.346 4.170 0.000 0.000 0.286 97 I C 0.019 176.078 176.117 -0.096 0.000 1.181 97 I CA 0.517 61.764 61.300 -0.088 0.000 1.430 97 I CB 0.736 38.699 38.000 -0.063 0.000 1.367 97 I HN 0.278 nan 8.210 nan 0.000 0.577 98 V N 5.213 125.061 119.914 -0.110 0.000 3.001 98 V HA 0.297 4.417 4.120 0.000 0.000 0.314 98 V C -0.321 175.726 176.094 -0.078 0.000 1.099 98 V CA -0.566 61.668 62.300 -0.110 0.000 0.989 98 V CB 2.315 34.026 31.823 -0.187 0.000 1.040 98 V HN 0.933 nan 8.190 nan 0.000 0.434 99 D N 1.031 121.397 120.400 -0.057 0.000 2.511 99 D HA 0.145 4.785 4.640 0.000 0.000 0.283 99 D C 0.974 177.254 176.300 -0.034 0.000 1.198 99 D CA -0.066 53.912 54.000 -0.038 0.000 1.097 99 D CB 0.369 41.155 40.800 -0.024 0.000 1.160 99 D HN 0.540 nan 8.370 nan 0.000 0.589 100 E N -1.012 119.177 120.200 -0.019 0.000 2.107 100 E HA -0.105 4.245 4.350 0.000 0.000 0.191 100 E C 0.735 177.331 176.600 -0.006 0.000 0.982 100 E CA 0.549 56.943 56.400 -0.011 0.000 0.809 100 E CB -0.001 29.699 29.700 -0.002 0.000 0.756 100 E HN 0.307 nan 8.360 nan 0.000 0.459 101 N N 1.129 119.828 118.700 -0.001 0.000 2.313 101 N HA -0.014 4.726 4.740 0.000 0.000 0.207 101 N C -0.653 174.870 175.510 0.022 0.000 1.141 101 N CA 0.314 53.370 53.050 0.010 0.000 0.830 101 N CB 0.552 39.045 38.487 0.010 0.000 1.008 101 N HN 0.221 nan 8.380 nan 0.000 0.481 102 E N 0.222 120.429 120.200 0.012 0.000 2.791 102 E HA -0.147 4.203 4.350 0.000 0.000 0.271 102 E C -1.138 175.477 176.600 0.025 0.000 1.044 102 E CA 0.625 57.042 56.400 0.029 0.000 0.814 102 E CB -0.803 28.992 29.700 0.158 0.000 1.400 102 E HN 0.384 nan 8.360 nan 0.000 0.423 103 D N 0.810 121.210 120.400 -0.000 0.000 2.185 103 D HA 0.245 4.885 4.640 0.000 0.000 0.247 103 D C -2.199 174.085 176.300 -0.026 0.000 1.027 103 D CA -1.761 52.238 54.000 -0.002 0.000 0.861 103 D CB 1.043 41.844 40.800 0.002 0.000 1.202 103 D HN -0.116 nan 8.370 nan 0.000 0.453 104 P HA 0.051 nan 4.420 nan 0.000 0.268 104 P C 0.618 177.899 177.300 -0.031 0.000 1.204 104 P CA -0.154 62.922 63.100 -0.039 0.000 0.768 104 P CB 1.468 33.150 31.700 -0.031 0.000 0.842 105 R N 2.470 122.947 120.500 -0.037 0.000 2.092 105 R HA -0.016 4.324 4.340 0.000 0.000 0.231 105 R C 1.370 177.656 176.300 -0.023 0.000 1.119 105 R CA 1.409 57.492 56.100 -0.029 0.000 0.970 105 R CB -0.420 29.860 30.300 -0.033 0.000 0.864 105 R HN 0.656 nan 8.270 nan 0.000 0.440 106 G N -1.659 107.126 108.800 -0.025 0.000 2.510 106 G HA2 0.175 4.135 3.960 0.000 0.000 0.280 106 G HA3 0.175 4.135 3.960 0.000 0.000 0.280 106 G C 0.269 175.160 174.900 -0.015 0.000 1.386 106 G CA 0.045 45.133 45.100 -0.020 0.000 1.047 106 G HN 0.211 nan 8.290 nan 0.000 0.527 107 T N -0.669 113.877 114.554 -0.012 0.000 3.085 107 T HA 0.222 4.572 4.350 0.000 0.000 0.241 107 T C 0.456 175.151 174.700 -0.008 0.000 0.988 107 T CA 0.325 62.420 62.100 -0.009 0.000 1.117 107 T CB 0.195 69.059 68.868 -0.006 0.000 0.978 107 T HN 0.449 nan 8.240 nan 0.000 0.454 108 E N 1.239 121.434 120.200 -0.009 0.000 2.171 108 E HA 0.526 4.876 4.350 0.000 0.000 0.271 108 E C -1.180 175.414 176.600 -0.010 0.000 0.916 108 E CA -0.393 56.003 56.400 -0.007 0.000 0.774 108 E CB 1.792 31.489 29.700 -0.005 0.000 1.128 108 E HN 0.234 nan 8.360 nan 0.000 0.403 109 L N 3.511 124.729 121.223 -0.009 0.000 2.264 109 L HA 0.372 4.712 4.340 0.000 0.000 0.289 109 L C -0.026 176.839 176.870 -0.008 0.000 1.044 109 L CA -0.667 54.165 54.840 -0.013 0.000 0.807 109 L CB 0.656 42.708 42.059 -0.013 0.000 1.192 109 L HN 0.342 nan 8.230 nan 0.000 0.425 110 K N 2.670 123.064 120.400 -0.011 0.000 2.276 110 K HA 0.565 4.885 4.320 0.000 0.000 0.283 110 K C 0.559 177.157 176.600 -0.003 0.000 1.044 110 K CA -0.018 56.265 56.287 -0.006 0.000 0.944 110 K CB 1.304 33.799 32.500 -0.008 0.000 1.012 110 K HN 0.812 nan 8.250 nan 0.000 0.472 111 G N 3.385 112.190 108.800 0.008 0.000 2.828 111 G HA2 -0.187 3.773 3.960 0.000 0.000 0.463 111 G HA3 -0.187 3.773 3.960 0.000 0.000 0.463 111 G C -2.613 172.305 174.900 0.030 0.000 1.394 111 G CA -1.095 44.018 45.100 0.021 0.000 0.862 111 G HN 0.474 nan 8.290 nan 0.000 0.540 112 P HA 0.621 nan 4.420 nan 0.000 0.274 112 P C 0.002 177.343 177.300 0.068 0.000 1.246 112 P CA -0.229 62.926 63.100 0.093 0.000 0.795 112 P CB 0.926 32.724 31.700 0.165 0.000 1.006 113 I N -0.671 119.952 120.570 0.088 0.000 2.934 113 I HA 0.483 4.653 4.170 0.000 0.000 0.306 113 I C 0.024 176.224 176.117 0.138 0.000 1.110 113 I CA -1.419 59.902 61.300 0.035 0.000 1.019 113 I CB 2.229 40.241 38.000 0.019 0.000 1.227 113 I HN 0.331 nan 8.210 nan 0.000 0.434 114 A N 2.848 125.731 122.820 0.106 0.000 2.327 114 A HA 0.393 4.713 4.320 0.000 0.000 0.283 114 A C 1.109 178.769 177.584 0.125 0.000 1.127 114 A CA -0.552 51.618 52.037 0.223 0.000 0.810 114 A CB 0.481 19.628 19.000 0.244 0.000 1.066 114 A HN 0.927 nan 8.150 nan 0.000 0.492 115 R N 0.739 121.307 120.500 0.114 0.000 2.241 115 R HA -0.124 4.216 4.340 0.000 0.000 0.224 115 R C 0.427 176.761 176.300 0.057 0.000 1.101 115 R CA 1.933 58.076 56.100 0.071 0.000 0.995 115 R CB -0.183 30.150 30.300 0.056 0.000 0.870 115 R HN 0.684 nan 8.270 nan 0.000 0.463 116 E N 0.797 121.038 120.200 0.068 0.000 2.208 116 E HA -0.043 4.307 4.350 0.000 0.000 0.193 116 E C 1.820 178.445 176.600 0.042 0.000 0.988 116 E CA 0.999 57.429 56.400 0.049 0.000 0.828 116 E CB 0.185 29.921 29.700 0.061 0.000 0.763 116 E HN 0.165 nan 8.360 nan 0.000 0.478 117 V N 0.611 120.568 119.914 0.072 0.000 2.667 117 V HA -0.149 3.971 4.120 0.000 0.000 0.252 117 V C 2.166 178.318 176.094 0.097 0.000 1.065 117 V CA 1.398 63.771 62.300 0.121 0.000 1.083 117 V CB -0.703 31.198 31.823 0.130 0.000 0.692 117 V HN 0.302 nan 8.190 nan 0.000 0.468 118 A N -0.328 122.525 122.820 0.055 0.000 1.933 118 A HA -0.277 4.043 4.320 0.000 0.000 0.218 118 A C 2.226 179.803 177.584 -0.011 0.000 1.175 118 A CA 1.861 53.918 52.037 0.034 0.000 0.628 118 A CB -0.399 18.619 19.000 0.030 0.000 0.814 118 A HN 0.606 nan 8.150 nan 0.000 0.444 119 Q N -1.083 118.693 119.800 -0.039 0.000 2.123 119 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 119 Q C 2.386 178.285 176.000 -0.167 0.000 0.966 119 Q CA 1.226 56.983 55.803 -0.077 0.000 0.845 119 Q CB -0.073 28.627 28.738 -0.064 0.000 0.907 119 Q HN 0.613 nan 8.270 nan 0.000 0.439 120 R N -0.451 119.875 120.500 -0.290 0.000 2.057 120 R HA 0.046 4.386 4.340 0.000 0.000 0.224 120 R C 0.027 175.840 176.300 -0.811 0.000 1.136 120 R CA 0.633 56.337 56.100 -0.660 0.000 0.968 120 R CB 0.339 30.019 30.300 -1.033 0.000 0.863 120 R HN 0.074 nan 8.270 nan 0.000 0.433 121 F N -0.289 119.652 119.950 -0.016 0.000 2.359 121 F HA 0.330 4.857 4.527 -0.000 0.000 0.370 121 F C 1.222 177.012 175.800 -0.016 0.000 1.077 121 F CA -0.803 57.185 58.000 -0.021 0.000 1.136 121 F CB 1.424 40.407 39.000 -0.029 0.000 1.387 121 F HN 0.053 nan 8.300 nan 0.000 0.468 122 G N 0.915 109.762 108.800 0.077 0.000 2.418 122 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 122 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 122 G C 1.680 176.614 174.900 0.057 0.000 1.158 122 G CA 1.100 46.229 45.100 0.049 0.000 0.771 122 G HN 0.577 nan 8.290 nan 0.000 0.545 123 S N -0.062 115.677 115.700 0.065 0.000 2.555 123 S HA 0.078 4.548 4.470 0.000 0.000 0.230 123 S C 1.983 176.608 174.600 0.043 0.000 0.978 123 S CA 0.914 59.141 58.200 0.045 0.000 0.934 123 S CB 0.270 63.492 63.200 0.037 0.000 0.766 123 S HN 0.098 nan 8.310 nan 0.000 0.533 124 V N 1.333 121.287 119.914 0.066 0.000 2.725 124 V HA 0.158 4.278 4.120 0.000 0.000 0.247 124 V C 2.944 179.064 176.094 0.042 0.000 1.058 124 V CA 1.168 63.495 62.300 0.045 0.000 1.080 124 V CB -0.987 30.869 31.823 0.056 0.000 0.713 124 V HN 0.609 nan 8.190 nan 0.000 0.465 125 A N 0.975 123.830 122.820 0.057 0.000 1.872 125 A HA -0.136 4.184 4.320 0.000 0.000 0.214 125 A C 2.304 179.906 177.584 0.030 0.000 1.187 125 A CA 1.776 53.839 52.037 0.044 0.000 0.614 125 A CB -0.659 18.369 19.000 0.046 0.000 0.826 125 A HN 0.642 nan 8.150 nan 0.000 0.442 126 S N -0.958 114.758 115.700 0.027 0.000 2.720 126 S HA 0.445 4.915 4.470 0.000 0.000 0.222 126 S C 1.029 175.639 174.600 0.015 0.000 0.958 126 S CA 0.661 58.873 58.200 0.019 0.000 0.943 126 S CB 0.026 63.237 63.200 0.018 0.000 0.779 126 S HN 0.882 nan 8.310 nan 0.000 0.526 127 A N 0.007 122.836 122.820 0.016 0.000 2.498 127 A HA 0.792 5.112 4.320 0.000 0.000 0.238 127 A C 0.930 178.519 177.584 0.008 0.000 1.225 127 A CA 0.197 52.239 52.037 0.009 0.000 0.978 127 A CB -0.052 18.951 19.000 0.006 0.000 1.142 127 A HN 0.702 nan 8.150 nan 0.000 0.552 128 A N 0.119 122.947 122.820 0.013 0.000 2.388 128 A HA 0.516 4.836 4.320 0.000 0.000 0.257 128 A C 1.238 178.831 177.584 0.016 0.000 1.095 128 A CA 0.563 52.609 52.037 0.015 0.000 0.791 128 A CB 0.147 19.160 19.000 0.022 0.000 1.029 128 A HN 0.272 nan 8.150 nan 0.000 0.489 129 T N 1.815 116.379 114.554 0.016 0.000 2.755 129 T HA 0.117 4.467 4.350 0.000 0.000 0.251 129 T C 0.640 175.353 174.700 0.023 0.000 1.044 129 T CA 1.109 63.219 62.100 0.017 0.000 1.154 129 T CB -0.205 68.672 68.868 0.015 0.000 0.866 129 T HN 0.610 nan 8.240 nan 0.000 0.416 130 M N 0.838 120.456 119.600 0.030 0.000 2.383 130 M HA 0.527 5.007 4.480 0.000 0.000 0.325 130 M C -1.281 175.050 176.300 0.052 0.000 1.092 130 M CA -0.351 54.972 55.300 0.039 0.000 0.961 130 M CB 2.597 35.224 32.600 0.045 0.000 1.672 130 M HN 0.057 nan 8.290 nan 0.000 0.438 131 I N 3.295 123.897 120.570 0.053 0.000 2.439 131 I HA 0.457 4.627 4.170 0.000 0.000 0.283 131 I C -0.621 175.538 176.117 0.069 0.000 1.023 131 I CA -0.727 60.612 61.300 0.065 0.000 1.100 131 I CB 1.443 39.472 38.000 0.049 0.000 1.238 131 I HN 0.421 nan 8.210 nan 0.000 0.445 132 V N 0.000 119.976 119.914 0.103 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.349 62.300 0.081 0.000 1.235 132 V CB 0.000 31.870 31.823 0.078 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556