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 3ccs_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 1.456 121.622 120.200 -0.057 0.000 2.376 2 E HA 0.417 4.767 4.350 0.000 0.000 0.266 2 E C -0.190 176.381 176.600 -0.048 0.000 1.009 2 E CA -0.080 56.285 56.400 -0.058 0.000 0.902 2 E CB 1.065 30.712 29.700 -0.089 0.000 0.972 2 E HN 0.624 nan 8.360 nan 0.000 0.439 3 A N 5.353 128.156 122.820 -0.028 0.000 2.580 3 A HA -0.092 4.228 4.320 0.000 0.000 0.244 3 A C 1.160 178.730 177.584 -0.022 0.000 1.045 3 A CA 0.143 52.170 52.037 -0.016 0.000 0.761 3 A CB 0.172 19.166 19.000 -0.009 0.000 0.962 3 A HN 0.933 nan 8.150 nan 0.000 0.512 4 L N 2.626 123.843 121.223 -0.009 0.000 2.017 4 L HA -0.002 4.338 4.340 0.000 0.000 0.208 4 L C 1.947 178.818 176.870 0.002 0.000 1.073 4 L CA 1.804 56.642 54.840 -0.005 0.000 0.745 4 L CB -0.325 41.744 42.059 0.017 0.000 0.894 4 L HN 1.262 nan 8.230 nan 0.000 0.432 5 G N -0.811 107.993 108.800 0.007 0.000 2.135 5 G HA2 -0.008 3.952 3.960 0.000 0.000 0.183 5 G HA3 -0.008 3.952 3.960 0.000 0.000 0.183 5 G C -0.024 174.887 174.900 0.018 0.000 1.004 5 G CA -0.017 45.089 45.100 0.010 0.000 0.677 5 G HN 0.785 nan 8.290 nan 0.000 0.512 6 A N -0.651 122.183 122.820 0.023 0.000 2.583 6 A HA 0.603 4.923 4.320 0.000 0.000 0.298 6 A C -1.296 176.307 177.584 0.031 0.000 1.055 6 A CA -0.432 51.623 52.037 0.030 0.000 0.714 6 A CB 0.899 19.923 19.000 0.041 0.000 1.277 6 A HN 0.174 nan 8.150 nan 0.000 0.406 7 D N 1.428 121.846 120.400 0.030 0.000 2.336 7 D HA 0.456 5.096 4.640 0.000 0.000 0.249 7 D C 0.291 176.611 176.300 0.034 0.000 1.213 7 D CA 0.467 54.485 54.000 0.029 0.000 0.870 7 D CB 1.183 41.998 40.800 0.024 0.000 1.076 7 D HN 0.344 nan 8.370 nan 0.000 0.483 8 V N 2.130 122.066 119.914 0.035 0.000 2.973 8 V HA 0.519 4.639 4.120 0.000 0.000 0.314 8 V C 0.674 176.786 176.094 0.030 0.000 1.066 8 V CA -0.582 61.740 62.300 0.037 0.000 1.021 8 V CB 1.936 33.780 31.823 0.035 0.000 1.076 8 V HN 0.477 nan 8.190 nan 0.000 0.462 9 T N 2.017 116.587 114.554 0.027 0.000 3.068 9 T HA 0.270 4.620 4.350 0.000 0.000 0.364 9 T C -0.434 174.273 174.700 0.011 0.000 1.161 9 T CA -0.421 61.691 62.100 0.019 0.000 1.155 9 T CB 0.621 69.502 68.868 0.021 0.000 1.060 9 T HN 0.685 nan 8.240 nan 0.000 0.513 10 Q N 1.375 121.174 119.800 -0.002 0.000 2.687 10 Q HA 0.136 4.476 4.340 0.000 0.000 0.341 10 Q C 1.450 177.439 176.000 -0.017 0.000 1.074 10 Q CA 0.614 56.403 55.803 -0.023 0.000 1.115 10 Q CB 0.145 28.848 28.738 -0.057 0.000 0.996 10 Q HN 0.827 nan 8.270 nan 0.000 0.397 11 G N 3.023 111.815 108.800 -0.014 0.000 2.744 11 G HA2 0.170 4.130 3.960 0.000 0.000 0.211 11 G HA3 0.170 4.130 3.960 0.000 0.000 0.211 11 G C 0.111 175.004 174.900 -0.013 0.000 1.146 11 G CA -0.084 45.013 45.100 -0.005 0.000 0.787 11 G HN 0.410 nan 8.290 nan 0.000 0.534 12 L N -0.508 120.698 121.223 -0.028 0.000 2.335 12 L HA 0.725 5.065 4.340 0.000 0.000 0.268 12 L C -0.189 176.660 176.870 -0.035 0.000 1.016 12 L CA -0.877 53.945 54.840 -0.030 0.000 0.805 12 L CB 1.673 43.708 42.059 -0.040 0.000 1.311 12 L HN -0.009 nan 8.230 nan 0.000 0.456 13 E N -0.429 119.759 120.200 -0.020 0.000 2.433 13 E HA 0.233 4.583 4.350 0.000 0.000 0.278 13 E C -1.497 175.094 176.600 -0.014 0.000 0.976 13 E CA -1.060 55.337 56.400 -0.005 0.000 0.793 13 E CB 2.719 32.455 29.700 0.060 0.000 1.311 13 E HN 0.332 nan 8.360 nan 0.000 0.460 14 K N 0.336 120.727 120.400 -0.014 0.000 2.436 14 K HA 0.145 4.465 4.320 0.000 0.000 0.282 14 K C 0.573 177.152 176.600 -0.035 0.000 1.044 14 K CA 1.428 57.699 56.287 -0.026 0.000 1.028 14 K CB -0.140 32.346 32.500 -0.025 0.000 0.919 14 K HN 0.739 nan 8.250 nan 0.000 0.474 15 G N 2.242 111.024 108.800 -0.029 0.000 2.218 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 15 G C -0.070 174.819 174.900 -0.019 0.000 0.994 15 G CA 0.000 45.083 45.100 -0.029 0.000 0.637 15 G HN 0.621 nan 8.290 nan 0.000 0.505 16 S N 0.724 116.414 115.700 -0.016 0.000 2.562 16 S HA 0.525 4.995 4.470 0.000 0.000 0.281 16 S C 0.507 175.097 174.600 -0.016 0.000 1.333 16 S CA 0.056 58.249 58.200 -0.012 0.000 1.052 16 S CB 0.755 63.947 63.200 -0.012 0.000 0.884 16 S HN 0.414 nan 8.310 nan 0.000 0.506 17 L N 4.856 126.071 121.223 -0.013 0.000 2.272 17 L HA 0.602 4.942 4.340 0.000 0.000 0.289 17 L C 0.026 176.886 176.870 -0.016 0.000 1.032 17 L CA -0.418 54.414 54.840 -0.015 0.000 0.810 17 L CB 0.460 42.513 42.059 -0.011 0.000 1.205 17 L HN 0.612 nan 8.230 nan 0.000 0.422 18 I N -1.194 119.362 120.570 -0.022 0.000 3.145 18 I HA 0.604 4.774 4.170 0.000 0.000 0.313 18 I C -0.131 175.970 176.117 -0.028 0.000 1.122 18 I CA -0.768 60.517 61.300 -0.026 0.000 0.987 18 I CB 2.157 40.135 38.000 -0.037 0.000 1.236 18 I HN 0.254 nan 8.210 nan 0.000 0.453 19 T N 1.311 115.848 114.554 -0.029 0.000 2.910 19 T HA 0.156 4.506 4.350 0.000 0.000 0.293 19 T C -0.411 174.267 174.700 -0.038 0.000 1.015 19 T CA -0.240 61.843 62.100 -0.028 0.000 1.094 19 T CB 0.899 69.754 68.868 -0.022 0.000 0.968 19 T HN 0.678 nan 8.240 nan 0.000 0.521 20 C N 4.110 123.390 119.300 -0.034 0.000 2.184 20 C HA 0.644 5.104 4.460 0.000 0.000 0.328 20 C C 1.110 176.078 174.990 -0.036 0.000 1.081 20 C CA -0.997 57.998 59.018 -0.040 0.000 1.533 20 C CB -2.251 25.467 27.740 -0.036 0.000 1.905 20 C HN 0.964 nan 8.230 nan 0.000 0.439 21 A N 5.587 128.381 122.820 -0.042 0.000 3.030 21 A HA 0.479 4.799 4.320 0.000 0.000 0.273 21 A C 0.104 177.669 177.584 -0.032 0.000 1.841 21 A CA 0.401 52.417 52.037 -0.034 0.000 1.479 21 A CB -0.555 18.422 19.000 -0.039 0.000 1.048 21 A HN 1.006 nan 8.150 nan 0.000 0.612 22 D N -0.982 119.402 120.400 -0.027 0.000 2.807 22 D HA 0.011 4.651 4.640 0.000 0.000 0.279 22 D C -0.638 175.650 176.300 -0.019 0.000 1.247 22 D CA -0.554 53.431 54.000 -0.024 0.000 0.749 22 D CB -0.335 40.447 40.800 -0.031 0.000 1.264 22 D HN 0.106 nan 8.370 nan 0.000 0.421 23 N N -1.206 117.485 118.700 -0.016 0.000 2.389 23 N HA 0.059 4.799 4.740 0.000 0.000 0.237 23 N C 0.743 176.244 175.510 -0.014 0.000 1.148 23 N CA 0.214 53.256 53.050 -0.013 0.000 0.854 23 N CB -0.311 38.170 38.487 -0.009 0.000 1.115 23 N HN 0.486 nan 8.380 nan 0.000 0.492 24 T N -4.589 109.955 114.554 -0.018 0.000 3.035 24 T HA 0.189 4.539 4.350 0.000 0.000 0.268 24 T C 1.566 176.257 174.700 -0.016 0.000 1.109 24 T CA 0.688 62.777 62.100 -0.018 0.000 1.119 24 T CB -0.325 68.529 68.868 -0.024 0.000 0.900 24 T HN 0.455 nan 8.240 nan 0.000 0.503 25 G N 0.938 109.730 108.800 -0.014 0.000 2.195 25 G HA2 0.039 3.999 3.960 0.000 0.000 0.224 25 G HA3 0.039 3.999 3.960 0.000 0.000 0.224 25 G C 0.170 175.062 174.900 -0.014 0.000 0.990 25 G CA -0.252 44.841 45.100 -0.012 0.000 0.639 25 G HN 1.106 nan 8.290 nan 0.000 0.514 26 A N 0.059 122.869 122.820 -0.017 0.000 2.274 26 A HA 0.834 5.154 4.320 0.000 0.000 0.309 26 A C 1.026 178.599 177.584 -0.019 0.000 1.226 26 A CA 0.289 52.314 52.037 -0.019 0.000 0.853 26 A CB 0.591 19.578 19.000 -0.023 0.000 1.146 26 A HN 0.376 nan 8.150 nan 0.000 0.518 27 R N 1.072 121.562 120.500 -0.016 0.000 2.102 27 R HA 0.158 4.498 4.340 0.000 0.000 0.208 27 R C 0.422 176.712 176.300 -0.017 0.000 1.131 27 R CA 0.630 56.721 56.100 -0.015 0.000 1.054 27 R CB 0.273 30.567 30.300 -0.011 0.000 0.954 27 R HN 0.818 nan 8.270 nan 0.000 0.465 28 E N 0.956 121.146 120.200 -0.017 0.000 2.199 28 E HA 0.381 4.731 4.350 0.000 0.000 0.269 28 E C -1.307 175.280 176.600 -0.021 0.000 0.899 28 E CA -0.411 55.978 56.400 -0.018 0.000 0.772 28 E CB 1.265 30.957 29.700 -0.014 0.000 1.155 28 E HN -0.001 nan 8.360 nan 0.000 0.408 29 L N 3.646 124.854 121.223 -0.025 0.000 2.342 29 L HA 0.528 4.868 4.340 0.000 0.000 0.271 29 L C -0.302 176.553 176.870 -0.025 0.000 1.008 29 L CA -0.915 53.908 54.840 -0.028 0.000 0.818 29 L CB 1.862 43.899 42.059 -0.036 0.000 1.296 29 L HN 0.428 nan 8.230 nan 0.000 0.427 30 K N 2.301 122.687 120.400 -0.024 0.000 2.425 30 K HA 0.415 4.735 4.320 0.000 0.000 0.259 30 K C -1.069 175.517 176.600 -0.023 0.000 0.978 30 K CA -0.626 55.648 56.287 -0.022 0.000 0.883 30 K CB 1.674 34.163 32.500 -0.018 0.000 1.110 30 K HN 0.369 nan 8.250 nan 0.000 0.436 31 V N 6.739 126.638 119.914 -0.025 0.000 2.557 31 V HA -0.038 4.082 4.120 0.000 0.000 0.301 31 V C 1.329 177.411 176.094 -0.020 0.000 1.026 31 V CA 0.647 62.932 62.300 -0.026 0.000 1.137 31 V CB 0.415 32.219 31.823 -0.031 0.000 0.917 31 V HN 0.833 nan 8.190 nan 0.000 0.484 32 I N 2.119 122.681 120.570 -0.014 0.000 3.366 32 I HA 0.143 4.313 4.170 0.000 0.000 0.267 32 I C 0.858 176.977 176.117 0.004 0.000 1.149 32 I CA 0.617 61.913 61.300 -0.007 0.000 1.436 32 I CB 0.656 38.654 38.000 -0.004 0.000 1.379 32 I HN 0.599 nan 8.210 nan 0.000 0.460 33 S N -0.167 115.542 115.700 0.013 0.000 2.595 33 S HA 0.572 5.042 4.470 0.000 0.000 0.281 33 S C -0.801 173.824 174.600 0.041 0.000 1.117 33 S CA -0.479 57.742 58.200 0.034 0.000 0.873 33 S CB 3.081 66.307 63.200 0.044 0.000 1.108 33 S HN -0.147 nan 8.310 nan 0.000 0.477 34 V N 2.377 122.330 119.914 0.065 0.000 2.378 34 V HA 0.314 4.434 4.120 0.000 0.000 0.288 34 V C -0.219 175.970 176.094 0.157 0.000 1.016 34 V CA -0.684 61.661 62.300 0.074 0.000 0.840 34 V CB 0.830 32.637 31.823 -0.027 0.000 0.994 34 V HN 0.953 nan 8.190 nan 0.000 0.431 35 H N 3.801 122.909 119.070 0.064 0.000 3.140 35 H HA 0.287 4.843 4.556 0.000 0.000 0.316 35 H C 1.399 176.792 175.328 0.108 0.000 0.986 35 H CA 2.088 58.182 56.048 0.076 0.000 1.397 35 H CB 0.583 30.384 29.762 0.065 0.000 1.377 35 H HN 1.074 nan 8.280 nan 0.000 0.585 36 G N 3.291 111.995 108.800 -0.160 0.000 2.187 36 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 36 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 36 G C -0.226 174.720 174.900 0.077 0.000 1.000 36 G CA 0.719 45.795 45.100 -0.041 0.000 0.718 36 G HN 0.733 nan 8.290 nan 0.000 0.519 37 Y N 0.643 120.932 120.300 -0.019 0.000 2.361 37 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 37 Y C 0.039 175.934 175.900 -0.009 0.000 1.101 37 Y CA -0.752 57.349 58.100 0.001 0.000 1.137 37 Y CB 2.187 40.658 38.460 0.019 0.000 1.207 37 Y HN 0.323 nan 8.280 nan 0.000 0.463 38 S N 4.075 119.286 115.700 -0.815 0.000 2.720 38 S HA 0.647 5.117 4.470 0.000 0.000 0.278 38 S C -0.378 173.708 174.600 -0.857 0.000 1.172 38 S CA -0.120 57.737 58.200 -0.571 0.000 1.019 38 S CB 0.190 63.221 63.200 -0.281 0.000 1.049 38 S HN 1.174 nan 8.310 nan 0.000 0.483 39 G N 1.603 110.049 108.800 -0.590 0.000 2.543 39 G HA2 0.620 4.580 3.960 0.000 0.000 0.267 39 G HA3 0.620 4.580 3.960 0.000 0.000 0.267 39 G C -0.196 174.636 174.900 -0.113 0.000 1.406 39 G CA -0.351 44.574 45.100 -0.292 0.000 1.048 39 G HN 0.717 nan 8.290 nan 0.000 0.548 40 T N -1.202 113.342 114.554 -0.017 0.000 2.950 40 T HA 0.420 4.770 4.350 0.000 0.000 0.288 40 T C 0.060 174.773 174.700 0.022 0.000 1.035 40 T CA -0.661 61.435 62.100 -0.007 0.000 1.028 40 T CB 1.066 69.934 68.868 0.002 0.000 1.109 40 T HN 0.500 nan 8.240 nan 0.000 0.514 41 K N 2.233 122.642 120.400 0.016 0.000 2.511 41 K HA -0.066 4.254 4.320 0.000 0.000 0.280 41 K C 0.232 176.857 176.600 0.042 0.000 1.008 41 K CA 0.489 56.792 56.287 0.027 0.000 1.050 41 K CB -0.001 32.509 32.500 0.017 0.000 0.889 41 K HN 0.721 nan 8.250 nan 0.000 0.484 42 N N 0.775 119.512 118.700 0.063 0.000 2.972 42 N HA -0.216 4.524 4.740 0.000 0.000 0.225 42 N C -0.456 175.126 175.510 0.121 0.000 0.883 42 N CA 1.138 54.239 53.050 0.086 0.000 1.010 42 N CB -0.948 37.570 38.487 0.052 0.000 1.052 42 N HN 0.729 nan 8.380 nan 0.000 0.598 43 R N 1.296 121.866 120.500 0.117 0.000 2.308 43 R HA 0.172 4.512 4.340 0.000 0.000 0.305 43 R C -0.650 175.807 176.300 0.261 0.000 1.053 43 R CA -0.314 55.864 56.100 0.129 0.000 0.957 43 R CB 0.374 30.745 30.300 0.118 0.000 1.022 43 R HN 0.046 nan 8.270 nan 0.000 0.461 44 H N 5.136 124.241 119.070 0.057 0.000 2.819 44 H HA 0.146 4.702 4.556 -0.000 0.000 0.303 44 H C -1.890 173.471 175.328 0.055 0.000 1.058 44 H CA -2.300 53.775 56.048 0.045 0.000 1.471 44 H CB 0.530 30.302 29.762 0.017 0.000 1.480 44 H HN 0.453 nan 8.280 nan 0.000 0.517 45 P HA -0.032 nan 4.420 nan 0.000 0.258 45 P C -0.281 176.927 177.300 -0.153 0.000 1.187 45 P CA 0.029 63.196 63.100 0.111 0.000 0.767 45 P CB 0.387 32.188 31.700 0.167 0.000 0.770 46 K N 2.417 122.563 120.400 -0.423 0.000 2.143 46 K HA 0.766 5.086 4.320 0.000 0.000 0.272 46 K C -0.541 175.815 176.600 -0.406 0.000 1.001 46 K CA -1.024 55.064 56.287 -0.332 0.000 0.915 46 K CB 1.498 33.874 32.500 -0.207 0.000 1.047 46 K HN 0.351 nan 8.250 nan 0.000 0.458 47 A N 1.758 124.455 122.820 -0.205 0.000 2.401 47 A HA 0.836 5.156 4.320 0.000 0.000 0.310 47 A C -0.580 176.951 177.584 -0.087 0.000 1.075 47 A CA -0.444 51.505 52.037 -0.146 0.000 0.746 47 A CB 1.953 20.891 19.000 -0.103 0.000 1.277 47 A HN 0.896 nan 8.150 nan 0.000 0.425 48 G N -0.577 108.187 108.800 -0.059 0.000 2.727 48 G HA2 0.554 4.514 3.960 0.000 0.000 0.289 48 G HA3 0.554 4.514 3.960 0.000 0.000 0.289 48 G C -0.987 173.898 174.900 -0.025 0.000 1.418 48 G CA -0.835 44.245 45.100 -0.034 0.000 0.818 48 G HN 1.214 nan 8.290 nan 0.000 0.486 49 L N 0.744 121.953 121.223 -0.022 0.000 2.601 49 L HA 0.378 4.718 4.340 0.000 0.000 0.277 49 L C 1.392 178.271 176.870 0.014 0.000 1.219 49 L CA 1.939 56.759 54.840 -0.033 0.000 0.915 49 L CB 0.282 42.321 42.059 -0.033 0.000 1.160 49 L HN 1.719 nan 8.230 nan 0.000 0.494 50 G N 2.417 111.237 108.800 0.033 0.000 2.141 50 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 50 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 50 G C -0.160 174.848 174.900 0.181 0.000 0.982 50 G CA 0.037 45.220 45.100 0.139 0.000 0.662 50 G HN 0.669 nan 8.290 nan 0.000 0.527 51 D N 0.029 120.481 120.400 0.088 0.000 2.198 51 D HA 0.453 5.093 4.640 0.000 0.000 0.247 51 D C 0.173 176.490 176.300 0.029 0.000 1.010 51 D CA -0.340 53.714 54.000 0.090 0.000 0.880 51 D CB 1.512 42.335 40.800 0.038 0.000 1.209 51 D HN 0.239 nan 8.370 nan 0.000 0.451 52 K N 2.211 122.646 120.400 0.059 0.000 2.227 52 K HA 0.456 4.776 4.320 0.000 0.000 0.280 52 K C -0.373 176.229 176.600 0.004 0.000 1.041 52 K CA -0.446 55.802 56.287 -0.065 0.000 0.905 52 K CB 0.477 32.908 32.500 -0.115 0.000 1.068 52 K HN 0.478 nan 8.250 nan 0.000 0.470 53 I N -0.018 120.528 120.570 -0.040 0.000 2.785 53 I HA 0.431 4.601 4.170 0.000 0.000 0.302 53 I C -0.459 175.654 176.117 -0.006 0.000 1.069 53 I CA -0.845 60.455 61.300 -0.000 0.000 1.045 53 I CB 2.275 40.258 38.000 -0.027 0.000 1.236 53 I HN 0.323 nan 8.210 nan 0.000 0.429 54 T N 3.353 117.920 114.554 0.022 0.000 2.904 54 T HA 0.576 4.926 4.350 0.000 0.000 0.290 54 T C -0.421 174.274 174.700 -0.008 0.000 1.018 54 T CA -0.287 61.821 62.100 0.013 0.000 1.075 54 T CB 1.734 70.620 68.868 0.030 0.000 0.986 54 T HN 0.517 nan 8.240 nan 0.000 0.523 55 V N 1.367 121.272 119.914 -0.015 0.000 3.204 55 V HA 0.683 4.803 4.120 0.000 0.000 0.298 55 V C -1.179 174.904 176.094 -0.019 0.000 1.328 55 V CA -0.743 61.544 62.300 -0.022 0.000 1.035 55 V CB 2.739 34.541 31.823 -0.034 0.000 1.095 55 V HN 1.089 nan 8.190 nan 0.000 0.442 56 S N 2.582 118.271 115.700 -0.019 0.000 2.536 56 S HA 0.801 5.271 4.470 0.000 0.000 0.298 56 S C -0.979 173.610 174.600 -0.018 0.000 1.083 56 S CA -0.716 57.474 58.200 -0.016 0.000 0.995 56 S CB 1.806 64.999 63.200 -0.013 0.000 1.058 56 S HN 0.797 nan 8.310 nan 0.000 0.488 57 V N 3.622 123.526 119.914 -0.017 0.000 2.389 57 V HA 0.220 4.340 4.120 0.000 0.000 0.264 57 V C 1.104 177.190 176.094 -0.014 0.000 1.049 57 V CA -0.149 62.140 62.300 -0.017 0.000 0.932 57 V CB 0.076 31.889 31.823 -0.017 0.000 1.011 57 V HN 1.135 nan 8.190 nan 0.000 0.475 58 T N 3.865 118.410 114.554 -0.015 0.000 2.781 58 T HA 0.064 4.414 4.350 0.000 0.000 0.252 58 T C 0.656 175.350 174.700 -0.011 0.000 1.039 58 T CA 0.899 62.991 62.100 -0.012 0.000 1.147 58 T CB 0.093 68.954 68.868 -0.013 0.000 0.865 58 T HN 0.533 nan 8.240 nan 0.000 0.423 59 K N 0.347 120.740 120.400 -0.012 0.000 2.259 59 K HA 0.630 4.950 4.320 0.000 0.000 0.249 59 K C -0.073 176.521 176.600 -0.011 0.000 0.942 59 K CA -0.641 55.640 56.287 -0.010 0.000 0.816 59 K CB 2.363 34.858 32.500 -0.009 0.000 1.155 59 K HN 0.405 nan 8.250 nan 0.000 0.428 60 G N 0.134 108.928 108.800 -0.009 0.000 2.332 60 G HA2 -0.035 3.925 3.960 0.000 0.000 0.265 60 G HA3 -0.035 3.925 3.960 0.000 0.000 0.265 60 G C -0.946 173.949 174.900 -0.008 0.000 1.329 60 G CA -0.713 44.381 45.100 -0.010 0.000 0.949 60 G HN 0.608 nan 8.290 nan 0.000 0.476 61 T N -0.200 114.349 114.554 -0.009 0.000 2.918 61 T HA 0.494 4.844 4.350 0.000 0.000 0.302 61 T C -1.219 173.477 174.700 -0.007 0.000 1.045 61 T CA -0.308 61.788 62.100 -0.007 0.000 1.114 61 T CB 1.619 70.482 68.868 -0.008 0.000 0.965 61 T HN 0.217 nan 8.240 nan 0.000 0.540 62 P HA -0.162 nan 4.420 nan 0.000 0.216 62 P C 1.617 178.913 177.300 -0.006 0.000 1.154 62 P CA 1.109 64.205 63.100 -0.006 0.000 0.865 62 P CB 0.106 31.803 31.700 -0.005 0.000 0.789 63 E N -1.434 118.762 120.200 -0.006 0.000 2.106 63 E HA -0.100 4.250 4.350 0.000 0.000 0.192 63 E C 1.879 178.474 176.600 -0.008 0.000 0.984 63 E CA 1.117 57.513 56.400 -0.007 0.000 0.806 63 E CB -0.545 29.151 29.700 -0.006 0.000 0.750 63 E HN 0.287 nan 8.360 nan 0.000 0.458 64 M N 0.353 119.948 119.600 -0.009 0.000 2.334 64 M HA 0.017 4.497 4.480 0.000 0.000 0.266 64 M C 0.987 177.281 176.300 -0.011 0.000 1.082 64 M CA 0.521 55.815 55.300 -0.011 0.000 1.141 64 M CB -0.441 32.151 32.600 -0.013 0.000 1.380 64 M HN -0.104 nan 8.290 nan 0.000 0.440 65 R N 0.773 121.267 120.500 -0.010 0.000 2.698 65 R HA 0.000 4.340 4.340 0.000 0.000 0.266 65 R C 0.551 176.845 176.300 -0.009 0.000 1.026 65 R CA 0.230 56.324 56.100 -0.010 0.000 1.102 65 R CB 0.278 30.573 30.300 -0.008 0.000 0.978 65 R HN 0.278 nan 8.270 nan 0.000 0.436 66 R N -0.205 120.290 120.500 -0.010 0.000 3.994 66 R HA -0.236 4.104 4.340 0.000 0.000 0.403 66 R C -0.482 175.813 176.300 -0.009 0.000 1.126 66 R CA 1.134 57.229 56.100 -0.009 0.000 1.143 66 R CB -1.086 29.209 30.300 -0.007 0.000 1.695 66 R HN 0.687 nan 8.270 nan 0.000 0.555 67 Q N 0.862 120.656 119.800 -0.010 0.000 2.288 67 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 67 Q C -0.229 175.765 176.000 -0.011 0.000 0.932 67 Q CA -0.181 55.616 55.803 -0.010 0.000 0.902 67 Q CB 1.849 30.581 28.738 -0.011 0.000 1.203 67 Q HN -0.063 nan 8.270 nan 0.000 0.415 68 V N 5.519 125.428 119.914 -0.009 0.000 2.348 68 V HA 0.380 4.500 4.120 0.000 0.000 0.270 68 V C -0.098 175.991 176.094 -0.009 0.000 1.037 68 V CA -0.195 62.101 62.300 -0.008 0.000 0.872 68 V CB 0.184 32.005 31.823 -0.003 0.000 1.002 68 V HN 0.562 nan 8.190 nan 0.000 0.464 69 L N 3.360 124.574 121.223 -0.015 0.000 2.359 69 L HA 0.644 4.984 4.340 0.000 0.000 0.256 69 L C -0.037 176.817 176.870 -0.026 0.000 1.026 69 L CA -0.879 53.949 54.840 -0.020 0.000 0.828 69 L CB 2.317 44.360 42.059 -0.027 0.000 1.406 69 L HN 0.420 nan 8.230 nan 0.000 0.413 70 E N 0.271 120.450 120.200 -0.035 0.000 2.345 70 E HA 0.740 5.090 4.350 0.000 0.000 0.259 70 E C -0.730 175.818 176.600 -0.087 0.000 1.117 70 E CA -0.445 55.924 56.400 -0.053 0.000 0.913 70 E CB 1.711 31.374 29.700 -0.062 0.000 1.057 70 E HN 0.632 nan 8.360 nan 0.000 0.432 71 A N 0.670 123.417 122.820 -0.122 0.000 2.586 71 A HA 0.504 4.824 4.320 0.000 0.000 0.291 71 A C -1.628 175.816 177.584 -0.233 0.000 1.062 71 A CA -0.654 51.286 52.037 -0.161 0.000 0.666 71 A CB 1.291 20.221 19.000 -0.115 0.000 1.281 71 A HN 0.279 nan 8.150 nan 0.000 0.421 72 V N 0.955 120.690 119.914 -0.299 0.000 2.495 72 V HA 0.439 4.559 4.120 0.000 0.000 0.298 72 V C -0.098 175.853 176.094 -0.239 0.000 1.031 72 V CA -0.681 61.382 62.300 -0.395 0.000 0.871 72 V CB 1.708 33.077 31.823 -0.756 0.000 0.988 72 V HN 0.746 nan 8.190 nan 0.000 0.432 73 V N 5.965 125.777 119.914 -0.170 0.000 2.446 73 V HA 0.080 4.200 4.120 0.000 0.000 0.276 73 V C 0.961 176.971 176.094 -0.139 0.000 1.030 73 V CA 0.343 62.565 62.300 -0.130 0.000 1.033 73 V CB 0.967 32.736 31.823 -0.090 0.000 0.993 73 V HN 0.749 nan 8.190 nan 0.000 0.477 74 V N 5.301 125.110 119.914 -0.176 0.000 2.672 74 V HA 0.191 4.311 4.120 0.000 0.000 0.242 74 V C 0.976 176.823 176.094 -0.412 0.000 1.059 74 V CA 1.077 63.248 62.300 -0.214 0.000 1.081 74 V CB -0.032 31.686 31.823 -0.175 0.000 0.752 74 V HN 0.814 nan 8.190 nan 0.000 0.472 75 R N 0.361 120.589 120.500 -0.453 0.000 2.808 75 R HA 0.700 5.040 4.340 0.000 0.000 0.272 75 R C -1.230 174.854 176.300 -0.359 0.000 0.995 75 R CA -0.589 55.040 56.100 -0.784 0.000 0.917 75 R CB 2.101 31.983 30.300 -0.697 0.000 1.217 75 R HN 0.439 nan 8.270 nan 0.000 0.471 76 Q N 0.457 120.123 119.800 -0.223 0.000 2.426 76 Q HA 0.376 4.716 4.340 0.000 0.000 0.278 76 Q C -0.423 175.665 176.000 0.147 0.000 1.007 76 Q CA -0.981 54.819 55.803 -0.006 0.000 0.850 76 Q CB 2.003 30.732 28.738 -0.015 0.000 1.427 76 Q HN 0.476 nan 8.270 nan 0.000 0.391 77 R N 0.522 121.083 120.500 0.101 0.000 2.092 77 R HA -0.005 4.335 4.340 0.000 0.000 0.231 77 R C 0.189 176.542 176.300 0.089 0.000 1.119 77 R CA 0.923 57.085 56.100 0.105 0.000 0.970 77 R CB -0.026 30.311 30.300 0.062 0.000 0.864 77 R HN 0.427 nan 8.270 nan 0.000 0.440 78 K N 1.966 122.408 120.400 0.069 0.000 2.412 78 K HA 0.083 4.403 4.320 0.000 0.000 0.281 78 K C -2.438 174.207 176.600 0.074 0.000 1.027 78 K CA -1.906 54.414 56.287 0.054 0.000 0.989 78 K CB 0.659 33.180 32.500 0.035 0.000 0.935 78 K HN -0.212 nan 8.250 nan 0.000 0.475 79 P HA 0.061 nan 4.420 nan 0.000 0.269 79 P C -0.770 176.566 177.300 0.061 0.000 1.217 79 P CA 0.045 63.179 63.100 0.056 0.000 0.783 79 P CB 0.340 32.058 31.700 0.029 0.000 0.898 80 I N -2.154 118.456 120.570 0.067 0.000 2.647 80 I HA 0.605 4.775 4.170 0.000 0.000 0.295 80 I C -0.582 175.562 176.117 0.045 0.000 1.078 80 I CA -1.385 59.952 61.300 0.062 0.000 1.048 80 I CB 2.798 40.850 38.000 0.087 0.000 1.239 80 I HN 0.087 nan 8.210 nan 0.000 0.421 81 R N 5.205 125.726 120.500 0.035 0.000 2.229 81 R HA 0.484 4.824 4.340 0.000 0.000 0.328 81 R C -0.575 175.740 176.300 0.025 0.000 1.009 81 R CA -0.587 55.528 56.100 0.025 0.000 0.864 81 R CB 0.950 31.261 30.300 0.020 0.000 1.085 81 R HN 0.748 nan 8.270 nan 0.000 0.453 82 R N 4.443 124.956 120.500 0.021 0.000 2.500 82 R HA 0.163 4.503 4.340 0.000 0.000 0.275 82 R C -1.727 174.581 176.300 0.014 0.000 1.051 82 R CA -1.854 54.258 56.100 0.019 0.000 1.088 82 R CB 0.720 31.030 30.300 0.017 0.000 1.063 82 R HN 0.490 nan 8.270 nan 0.000 0.511 83 P HA -0.223 nan 4.420 nan 0.000 0.218 83 P C 0.134 177.438 177.300 0.007 0.000 1.147 83 P CA 1.469 64.575 63.100 0.009 0.000 0.827 83 P CB 0.069 31.774 31.700 0.008 0.000 0.778 84 D N -2.180 118.223 120.400 0.006 0.000 2.352 84 D HA 0.070 4.710 4.640 0.000 0.000 0.236 84 D C 1.134 177.435 176.300 0.003 0.000 1.148 84 D CA 0.451 54.453 54.000 0.003 0.000 0.844 84 D CB -0.804 39.997 40.800 0.002 0.000 0.933 84 D HN 0.170 nan 8.370 nan 0.000 0.507 85 G N 0.827 109.630 108.800 0.005 0.000 2.203 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 85 G C 0.262 175.164 174.900 0.003 0.000 1.012 85 G CA 0.636 45.738 45.100 0.005 0.000 0.749 85 G HN 0.435 nan 8.290 nan 0.000 0.512 86 T N 1.397 115.952 114.554 0.002 0.000 2.837 86 T HA 0.595 4.945 4.350 0.000 0.000 0.285 86 T C 0.582 175.281 174.700 -0.001 0.000 0.984 86 T CA -0.701 61.397 62.100 -0.003 0.000 1.049 86 T CB 1.275 70.138 68.868 -0.007 0.000 0.947 86 T HN 0.267 nan 8.240 nan 0.000 0.472 87 R N 1.727 122.224 120.500 -0.005 0.000 2.500 87 R HA 0.668 5.008 4.340 0.000 0.000 0.275 87 R C -0.792 175.497 176.300 -0.018 0.000 1.051 87 R CA -0.645 55.454 56.100 -0.002 0.000 1.088 87 R CB 0.849 31.149 30.300 -0.000 0.000 1.063 87 R HN 0.384 nan 8.270 nan 0.000 0.511 88 V N 2.626 122.533 119.914 -0.012 0.000 2.623 88 V HA 0.423 4.543 4.120 0.000 0.000 0.304 88 V C -0.340 175.724 176.094 -0.049 0.000 1.054 88 V CA -0.906 61.356 62.300 -0.064 0.000 0.882 88 V CB 2.067 33.858 31.823 -0.052 0.000 1.002 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 K N 2.967 123.276 120.400 -0.152 0.000 2.444 89 K HA 0.836 5.156 4.320 0.000 0.000 0.252 89 K C -1.732 174.709 176.600 -0.266 0.000 0.993 89 K CA -0.773 55.482 56.287 -0.053 0.000 0.847 89 K CB 2.473 34.977 32.500 0.007 0.000 1.340 89 K HN 0.279 nan 8.250 nan 0.000 0.446 90 F N 0.635 120.586 119.950 0.002 0.000 2.507 90 F HA 0.243 4.770 4.527 0.000 0.000 0.327 90 F C 1.680 177.480 175.800 -0.000 0.000 1.068 90 F CA -0.973 57.027 58.000 0.001 0.000 0.965 90 F CB 1.688 40.689 39.000 0.001 0.000 1.192 90 F HN 0.801 nan 8.300 nan 0.000 0.476 91 E N 0.890 121.193 120.200 0.170 0.000 2.267 91 E HA -0.175 4.175 4.350 0.000 0.000 0.197 91 E C -0.452 176.205 176.600 0.094 0.000 0.998 91 E CA 1.410 57.867 56.400 0.096 0.000 0.830 91 E CB -0.125 29.619 29.700 0.073 0.000 0.751 91 E HN 0.799 nan 8.360 nan 0.000 0.491 92 D N -1.441 119.034 120.400 0.126 0.000 2.779 92 D HA 0.119 4.759 4.640 0.000 0.000 0.331 92 D C -0.924 175.404 176.300 0.046 0.000 1.331 92 D CA -0.737 53.304 54.000 0.069 0.000 0.866 92 D CB -0.219 40.606 40.800 0.042 0.000 1.409 92 D HN -0.154 nan 8.370 nan 0.000 0.486 93 N N -0.450 118.253 118.700 0.005 0.000 2.408 93 N HA 0.671 5.411 4.740 0.000 0.000 0.280 93 N C -0.866 174.611 175.510 -0.055 0.000 1.002 93 N CA -0.373 52.656 53.050 -0.035 0.000 0.907 93 N CB 1.872 40.343 38.487 -0.026 0.000 1.161 93 N HN 0.653 nan 8.380 nan 0.000 0.488 94 A N 0.763 123.524 122.820 -0.097 0.000 2.556 94 A HA 0.914 5.234 4.320 0.000 0.000 0.294 94 A C -1.416 176.100 177.584 -0.113 0.000 1.091 94 A CA -0.670 51.312 52.037 -0.092 0.000 0.704 94 A CB 1.761 20.711 19.000 -0.084 0.000 1.300 94 A HN 0.685 nan 8.150 nan 0.000 0.406 95 A N 0.110 122.872 122.820 -0.097 0.000 2.572 95 A HA 0.717 5.037 4.320 0.000 0.000 0.295 95 A C -1.409 176.115 177.584 -0.101 0.000 1.072 95 A CA -0.452 51.518 52.037 -0.111 0.000 0.691 95 A CB 1.465 20.403 19.000 -0.104 0.000 1.291 95 A HN 1.452 nan 8.150 nan 0.000 0.404 96 V N 3.041 122.882 119.914 -0.123 0.000 2.384 96 V HA 0.309 4.429 4.120 0.000 0.000 0.287 96 V C 0.187 176.208 176.094 -0.121 0.000 1.020 96 V CA -0.306 61.929 62.300 -0.109 0.000 0.850 96 V CB 1.149 32.905 31.823 -0.111 0.000 0.987 96 V HN 0.745 nan 8.190 nan 0.000 0.436 97 I N 4.875 125.391 120.570 -0.091 0.000 2.752 97 I HA 0.173 4.343 4.170 0.000 0.000 0.287 97 I C -0.059 176.000 176.117 -0.095 0.000 1.188 97 I CA 0.550 61.798 61.300 -0.087 0.000 1.427 97 I CB 0.718 38.682 38.000 -0.060 0.000 1.365 97 I HN 0.284 nan 8.210 nan 0.000 0.585 98 V N 4.457 124.309 119.914 -0.104 0.000 3.007 98 V HA 0.251 4.371 4.120 0.000 0.000 0.311 98 V C -0.492 175.560 176.094 -0.070 0.000 1.120 98 V CA -0.735 61.504 62.300 -0.101 0.000 0.980 98 V CB 2.293 34.015 31.823 -0.168 0.000 1.033 98 V HN 0.903 nan 8.190 nan 0.000 0.429 99 D N 0.932 121.304 120.400 -0.048 0.000 2.496 99 D HA 0.141 4.781 4.640 0.000 0.000 0.283 99 D C 1.047 177.333 176.300 -0.024 0.000 1.214 99 D CA -0.205 53.777 54.000 -0.030 0.000 1.089 99 D CB 0.407 41.196 40.800 -0.018 0.000 1.141 99 D HN 0.601 nan 8.370 nan 0.000 0.580 100 E N -0.986 119.208 120.200 -0.010 0.000 2.153 100 E HA -0.179 4.171 4.350 0.000 0.000 0.194 100 E C 0.630 177.232 176.600 0.004 0.000 0.988 100 E CA 0.791 57.191 56.400 -0.001 0.000 0.811 100 E CB -0.038 29.665 29.700 0.006 0.000 0.746 100 E HN 0.337 nan 8.360 nan 0.000 0.466 101 N N 0.658 119.361 118.700 0.005 0.000 2.276 101 N HA -0.001 4.739 4.740 0.000 0.000 0.212 101 N C -0.710 174.816 175.510 0.028 0.000 1.127 101 N CA 0.227 53.287 53.050 0.016 0.000 0.834 101 N CB 0.643 39.139 38.487 0.014 0.000 1.014 101 N HN 0.199 nan 8.380 nan 0.000 0.491 102 E N 0.522 120.734 120.200 0.020 0.000 2.791 102 E HA -0.140 4.210 4.350 0.000 0.000 0.271 102 E C -1.149 175.473 176.600 0.037 0.000 1.044 102 E CA 0.616 57.041 56.400 0.041 0.000 0.814 102 E CB -0.889 28.906 29.700 0.159 0.000 1.400 102 E HN 0.389 nan 8.360 nan 0.000 0.423 103 D N 1.126 121.532 120.400 0.009 0.000 2.168 103 D HA 0.230 4.870 4.640 0.000 0.000 0.246 103 D C -2.121 174.168 176.300 -0.019 0.000 1.050 103 D CA -1.658 52.346 54.000 0.006 0.000 0.857 103 D CB 1.144 41.949 40.800 0.007 0.000 1.169 103 D HN -0.103 nan 8.370 nan 0.000 0.453 104 P HA -0.020 nan 4.420 nan 0.000 0.265 104 P C 0.602 177.884 177.300 -0.030 0.000 1.187 104 P CA -0.063 63.014 63.100 -0.038 0.000 0.766 104 P CB 1.451 33.133 31.700 -0.030 0.000 0.820 105 R N 2.375 122.854 120.500 -0.036 0.000 2.115 105 R HA 0.005 4.345 4.340 0.000 0.000 0.226 105 R C 1.454 177.741 176.300 -0.022 0.000 1.100 105 R CA 1.291 57.374 56.100 -0.028 0.000 0.980 105 R CB -0.492 29.789 30.300 -0.031 0.000 0.875 105 R HN 0.654 nan 8.270 nan 0.000 0.445 106 G N -1.276 107.509 108.800 -0.024 0.000 2.546 106 G HA2 0.083 4.043 3.960 0.000 0.000 0.239 106 G HA3 0.083 4.043 3.960 0.000 0.000 0.239 106 G C 0.482 175.373 174.900 -0.014 0.000 1.476 106 G CA 0.475 45.564 45.100 -0.018 0.000 1.064 106 G HN 0.336 nan 8.290 nan 0.000 0.561 107 T N -3.439 111.109 114.554 -0.011 0.000 2.993 107 T HA 0.319 4.669 4.350 0.000 0.000 0.260 107 T C 0.260 174.956 174.700 -0.006 0.000 0.939 107 T CA 0.032 62.128 62.100 -0.007 0.000 0.886 107 T CB 0.442 69.307 68.868 -0.005 0.000 1.209 107 T HN 0.426 nan 8.240 nan 0.000 0.518 108 E N 1.503 121.699 120.200 -0.007 0.000 2.246 108 E HA 0.536 4.886 4.350 0.000 0.000 0.266 108 E C -1.289 175.306 176.600 -0.008 0.000 0.880 108 E CA -0.654 55.743 56.400 -0.005 0.000 0.762 108 E CB 2.473 32.171 29.700 -0.003 0.000 1.180 108 E HN 0.280 nan 8.360 nan 0.000 0.416 109 L N 3.257 124.476 121.223 -0.006 0.000 2.265 109 L HA 0.402 4.742 4.340 0.000 0.000 0.288 109 L C 0.096 176.964 176.870 -0.003 0.000 1.058 109 L CA -0.563 54.272 54.840 -0.009 0.000 0.809 109 L CB 0.459 42.513 42.059 -0.009 0.000 1.179 109 L HN 0.318 nan 8.230 nan 0.000 0.429 110 K N 2.154 122.551 120.400 -0.006 0.000 2.118 110 K HA 0.629 4.949 4.320 0.000 0.000 0.267 110 K C 0.478 177.083 176.600 0.007 0.000 0.991 110 K CA -0.160 56.128 56.287 0.001 0.000 0.916 110 K CB 1.501 33.999 32.500 -0.002 0.000 1.041 110 K HN 0.791 nan 8.250 nan 0.000 0.455 111 G N 2.676 111.488 108.800 0.019 0.000 2.888 111 G HA2 -0.190 3.770 3.960 0.000 0.000 0.441 111 G HA3 -0.190 3.770 3.960 0.000 0.000 0.441 111 G C -2.511 172.419 174.900 0.051 0.000 1.461 111 G CA -1.056 44.066 45.100 0.037 0.000 0.897 111 G HN 0.468 nan 8.290 nan 0.000 0.547 112 P HA 0.568 nan 4.420 nan 0.000 0.273 112 P C 0.008 177.387 177.300 0.131 0.000 1.250 112 P CA -0.082 63.097 63.100 0.132 0.000 0.793 112 P CB 0.833 32.648 31.700 0.191 0.000 1.011 113 I N -0.609 120.048 120.570 0.144 0.000 2.802 113 I HA 0.401 4.571 4.170 0.000 0.000 0.298 113 I C -0.045 176.172 176.117 0.167 0.000 1.176 113 I CA -1.386 59.957 61.300 0.072 0.000 1.025 113 I CB 2.291 40.310 38.000 0.031 0.000 1.243 113 I HN 0.323 nan 8.210 nan 0.000 0.424 114 A N 4.019 126.910 122.820 0.119 0.000 2.401 114 A HA 0.316 4.636 4.320 0.000 0.000 0.259 114 A C 1.261 178.920 177.584 0.126 0.000 1.103 114 A CA -0.360 51.814 52.037 0.230 0.000 0.789 114 A CB 0.324 19.452 19.000 0.213 0.000 1.035 114 A HN 0.960 nan 8.150 nan 0.000 0.491 115 R N 1.240 121.810 120.500 0.117 0.000 2.127 115 R HA -0.185 4.155 4.340 0.000 0.000 0.238 115 R C 0.754 177.089 176.300 0.058 0.000 1.134 115 R CA 2.083 58.227 56.100 0.073 0.000 0.975 115 R CB -0.307 30.028 30.300 0.058 0.000 0.865 115 R HN 0.699 nan 8.270 nan 0.000 0.447 116 E N 0.954 121.193 120.200 0.065 0.000 2.106 116 E HA -0.078 4.272 4.350 0.000 0.000 0.192 116 E C 2.031 178.658 176.600 0.045 0.000 0.984 116 E CA 1.335 57.762 56.400 0.045 0.000 0.806 116 E CB -0.021 29.710 29.700 0.052 0.000 0.750 116 E HN 0.152 nan 8.360 nan 0.000 0.458 117 V N 1.071 121.030 119.914 0.076 0.000 2.343 117 V HA -0.282 3.838 4.120 0.000 0.000 0.247 117 V C 2.246 178.428 176.094 0.145 0.000 1.051 117 V CA 1.744 64.127 62.300 0.137 0.000 1.036 117 V CB -0.918 30.970 31.823 0.108 0.000 0.654 117 V HN 0.347 nan 8.190 nan 0.000 0.451 118 A N -0.719 122.154 122.820 0.087 0.000 1.883 118 A HA -0.316 4.004 4.320 0.000 0.000 0.217 118 A C 2.209 179.804 177.584 0.018 0.000 1.186 118 A CA 2.120 54.196 52.037 0.066 0.000 0.624 118 A CB -0.564 18.465 19.000 0.048 0.000 0.822 118 A HN 0.607 nan 8.150 nan 0.000 0.444 119 Q N -0.844 118.949 119.800 -0.013 0.000 2.077 119 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 119 Q C 2.478 178.395 176.000 -0.137 0.000 0.989 119 Q CA 1.921 57.691 55.803 -0.055 0.000 0.853 119 Q CB -0.224 28.484 28.738 -0.050 0.000 0.907 119 Q HN 0.635 nan 8.270 nan 0.000 0.418 120 R N -0.319 120.032 120.500 -0.248 0.000 2.061 120 R HA -0.060 4.280 4.340 0.000 0.000 0.230 120 R C 0.393 176.274 176.300 -0.700 0.000 1.140 120 R CA 0.877 56.622 56.100 -0.593 0.000 0.940 120 R CB -0.056 29.640 30.300 -1.008 0.000 0.839 120 R HN 0.120 nan 8.270 nan 0.000 0.429 121 F N 0.152 120.090 119.950 -0.019 0.000 2.318 121 F HA 0.302 4.829 4.527 -0.000 0.000 0.356 121 F C 1.403 177.193 175.800 -0.016 0.000 1.109 121 F CA -0.700 57.286 58.000 -0.022 0.000 1.234 121 F CB 0.985 39.966 39.000 -0.031 0.000 1.545 121 F HN 0.093 nan 8.300 nan 0.000 0.534 122 G N 0.923 109.759 108.800 0.061 0.000 2.440 122 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 122 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 122 G C 1.811 176.746 174.900 0.057 0.000 1.154 122 G CA 1.224 46.350 45.100 0.043 0.000 0.767 122 G HN 0.577 nan 8.290 nan 0.000 0.552 123 S N 0.189 115.930 115.700 0.068 0.000 2.382 123 S HA -0.092 4.378 4.470 0.000 0.000 0.228 123 S C 2.265 176.895 174.600 0.050 0.000 1.027 123 S CA 1.428 59.659 58.200 0.051 0.000 0.991 123 S CB -0.450 62.778 63.200 0.047 0.000 0.823 123 S HN 0.119 nan 8.310 nan 0.000 0.469 124 V N 2.523 122.485 119.914 0.079 0.000 2.307 124 V HA -0.066 4.054 4.120 0.000 0.000 0.245 124 V C 3.148 179.272 176.094 0.050 0.000 1.045 124 V CA 1.514 63.846 62.300 0.053 0.000 1.024 124 V CB -1.546 30.315 31.823 0.064 0.000 0.651 124 V HN 0.665 nan 8.190 nan 0.000 0.449 125 A N 0.870 123.732 122.820 0.070 0.000 1.841 125 A HA -0.181 4.139 4.320 0.000 0.000 0.216 125 A C 1.883 179.488 177.584 0.035 0.000 1.199 125 A CA 1.928 53.996 52.037 0.052 0.000 0.621 125 A CB -0.962 18.069 19.000 0.051 0.000 0.835 125 A HN 0.700 nan 8.150 nan 0.000 0.445 126 S N -1.094 114.624 115.700 0.031 0.000 4.051 126 S HA 0.549 5.019 4.470 0.000 0.000 0.215 126 S C 0.325 174.937 174.600 0.019 0.000 1.289 126 S CA 0.341 58.554 58.200 0.022 0.000 0.907 126 S CB 0.072 63.284 63.200 0.019 0.000 1.603 126 S HN 1.567 nan 8.310 nan 0.000 0.453 127 A N 0.645 123.475 122.820 0.017 0.000 2.400 127 A HA 0.563 4.883 4.320 0.000 0.000 0.202 127 A C 0.614 178.206 177.584 0.012 0.000 2.711 127 A CA 0.038 52.083 52.037 0.012 0.000 1.407 127 A CB -0.815 18.190 19.000 0.009 0.000 0.690 127 A HN 1.273 nan 8.150 nan 0.000 0.481 128 A N 0.851 123.682 122.820 0.018 0.000 2.409 128 A HA 0.540 4.860 4.320 0.000 0.000 0.262 128 A C 1.207 178.804 177.584 0.021 0.000 1.113 128 A CA 0.867 52.916 52.037 0.020 0.000 0.790 128 A CB 0.011 19.028 19.000 0.028 0.000 1.046 128 A HN 0.443 nan 8.150 nan 0.000 0.496 129 T N 2.487 117.053 114.554 0.020 0.000 2.770 129 T HA 0.059 4.409 4.350 0.000 0.000 0.258 129 T C 0.642 175.357 174.700 0.025 0.000 1.039 129 T CA 1.305 63.417 62.100 0.020 0.000 1.143 129 T CB -0.210 68.669 68.868 0.018 0.000 0.866 129 T HN 0.649 nan 8.240 nan 0.000 0.428 130 M N 0.884 120.504 119.600 0.034 0.000 2.311 130 M HA 0.510 4.990 4.480 0.000 0.000 0.325 130 M C -1.254 175.080 176.300 0.057 0.000 1.061 130 M CA -0.283 55.042 55.300 0.041 0.000 0.957 130 M CB 2.653 35.280 32.600 0.044 0.000 1.646 130 M HN 0.017 nan 8.290 nan 0.000 0.434 131 I N 3.557 124.160 120.570 0.055 0.000 2.439 131 I HA 0.495 4.665 4.170 0.000 0.000 0.283 131 I C -0.610 175.549 176.117 0.069 0.000 1.023 131 I CA -0.790 60.551 61.300 0.069 0.000 1.100 131 I CB 1.472 39.504 38.000 0.053 0.000 1.238 131 I HN 0.429 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 62.343 62.300 0.071 0.000 1.235 132 V CB 0.000 31.844 31.823 0.035 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556