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 2zjp_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIMPQSRLDV ADNSGAREIM CIRVLNSGIG GKGLTTGGGG NKRYAHVGDI DATA SEQUENCE IVASVKDAAP RGAVKAGDVV KAVVVRTSHA IKRADGSTIR FDRNAAVIIN DATA SEQUENCE NQGEPRGTRV FGPVARELRD RRFMKIVSLA PEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.238 0.000 0.988 1 M CB 0.000 32.380 32.600 -0.367 0.000 1.302 2 I N 2.403 122.971 120.570 -0.003 0.000 2.436 2 I HA 0.764 4.934 4.170 0.000 0.000 0.289 2 I C -0.748 175.431 176.117 0.102 0.000 1.010 2 I CA -0.426 60.897 61.300 0.039 0.000 1.098 2 I CB 1.043 39.040 38.000 -0.005 0.000 1.266 2 I HN 0.820 nan 8.210 nan 0.000 0.434 3 M N 5.530 125.189 119.600 0.098 0.000 2.948 3 M HA 0.698 5.178 4.480 0.000 0.000 0.278 3 M C -3.048 173.265 176.300 0.021 0.000 1.293 3 M CA -2.026 53.311 55.300 0.061 0.000 0.777 3 M CB 1.844 34.508 32.600 0.106 0.000 1.713 3 M HN -0.027 nan 8.290 nan 0.000 0.444 4 P HA 0.344 nan 4.420 nan 0.000 0.275 4 P C -0.702 176.599 177.300 0.003 0.000 1.276 4 P CA 0.737 63.833 63.100 -0.006 0.000 0.782 4 P CB 0.780 32.468 31.700 -0.020 0.000 0.851 5 Q N 0.566 120.368 119.800 0.004 0.000 4.467 5 Q HA -0.088 4.252 4.340 0.000 0.000 0.230 5 Q C 0.076 176.081 176.000 0.009 0.000 0.712 5 Q CA 0.478 56.285 55.803 0.006 0.000 1.152 5 Q CB -1.795 26.948 28.738 0.009 0.000 0.611 5 Q HN 0.340 nan 8.270 nan 0.000 1.150 6 S N 1.361 117.068 115.700 0.013 0.000 2.423 6 S HA 0.380 4.850 4.470 0.000 0.000 0.302 6 S C -0.139 174.464 174.600 0.005 0.000 1.143 6 S CA -0.287 57.921 58.200 0.014 0.000 1.080 6 S CB 0.070 63.283 63.200 0.022 0.000 1.081 6 S HN 0.191 nan 8.310 nan 0.000 0.522 7 R N 3.589 124.091 120.500 0.004 0.000 2.543 7 R HA 0.455 4.795 4.340 0.000 0.000 0.277 7 R C -0.348 175.950 176.300 -0.003 0.000 1.074 7 R CA -0.012 56.087 56.100 -0.002 0.000 1.076 7 R CB 0.463 30.762 30.300 -0.001 0.000 0.993 7 R HN 0.535 nan 8.270 nan 0.000 0.459 8 L N 1.261 122.478 121.223 -0.010 0.000 2.350 8 L HA 0.394 4.734 4.340 0.000 0.000 0.260 8 L C -0.735 176.124 176.870 -0.018 0.000 1.015 8 L CA -1.298 53.534 54.840 -0.014 0.000 0.821 8 L CB 2.186 44.230 42.059 -0.025 0.000 1.370 8 L HN 0.476 nan 8.230 nan 0.000 0.416 9 D N 0.627 121.016 120.400 -0.017 0.000 2.304 9 D HA 0.288 4.928 4.640 0.000 0.000 0.247 9 D C -0.422 175.861 176.300 -0.029 0.000 1.089 9 D CA -0.157 53.832 54.000 -0.018 0.000 0.910 9 D CB 1.770 42.567 40.800 -0.005 0.000 1.199 9 D HN 0.011 nan 8.370 nan 0.000 0.426 10 V N 1.627 121.518 119.914 -0.039 0.000 2.372 10 V HA 0.331 4.452 4.120 0.000 0.000 0.261 10 V C 1.011 177.074 176.094 -0.050 0.000 1.055 10 V CA -0.627 61.643 62.300 -0.050 0.000 0.930 10 V CB 0.628 32.412 31.823 -0.066 0.000 1.031 10 V HN 0.705 nan 8.190 nan 0.000 0.479 11 A N 4.326 127.133 122.820 -0.022 0.000 2.426 11 A HA 0.384 4.704 4.320 0.000 0.000 0.247 11 A C 0.436 178.060 177.584 0.067 0.000 1.389 11 A CA 0.121 52.179 52.037 0.034 0.000 1.129 11 A CB -0.928 18.089 19.000 0.029 0.000 0.928 11 A HN 1.004 nan 8.150 nan 0.000 0.557 12 D N -2.935 117.436 120.400 -0.049 0.000 2.665 12 D HA 0.217 4.857 4.640 0.000 0.000 0.287 12 D C -0.535 175.616 176.300 -0.249 0.000 1.266 12 D CA -0.524 53.442 54.000 -0.057 0.000 0.830 12 D CB -0.176 40.626 40.800 0.003 0.000 1.356 12 D HN 0.021 nan 8.370 nan 0.000 0.437 13 N N -0.973 117.621 118.700 -0.177 0.000 2.575 13 N HA 0.118 4.858 4.740 0.000 0.000 0.275 13 N C 0.544 176.002 175.510 -0.087 0.000 1.202 13 N CA -0.018 52.917 53.050 -0.191 0.000 0.945 13 N CB 0.417 38.845 38.487 -0.099 0.000 1.247 13 N HN 0.367 nan 8.380 nan 0.000 0.510 14 S N -1.414 114.239 115.700 -0.078 0.000 2.399 14 S HA 0.084 4.554 4.470 0.000 0.000 0.231 14 S C 1.703 176.275 174.600 -0.046 0.000 1.022 14 S CA 0.878 59.052 58.200 -0.044 0.000 0.983 14 S CB -0.550 62.626 63.200 -0.040 0.000 0.803 14 S HN 0.695 nan 8.310 nan 0.000 0.480 15 G N 0.409 109.169 108.800 -0.066 0.000 2.284 15 G HA2 0.110 4.070 3.960 0.000 0.000 0.201 15 G HA3 0.110 4.070 3.960 0.000 0.000 0.201 15 G C 0.068 174.935 174.900 -0.055 0.000 0.998 15 G CA -0.164 44.903 45.100 -0.055 0.000 0.651 15 G HN 1.252 nan 8.290 nan 0.000 0.489 16 A N 0.013 122.799 122.820 -0.057 0.000 2.317 16 A HA 0.867 5.187 4.320 0.000 0.000 0.327 16 A C 0.916 178.462 177.584 -0.064 0.000 1.178 16 A CA 0.114 52.121 52.037 -0.050 0.000 0.817 16 A CB 0.950 19.927 19.000 -0.038 0.000 1.189 16 A HN 0.297 nan 8.150 nan 0.000 0.489 17 R N 0.490 120.957 120.500 -0.056 0.000 2.103 17 R HA 0.194 4.534 4.340 0.000 0.000 0.212 17 R C 0.346 176.619 176.300 -0.044 0.000 1.107 17 R CA 0.673 56.737 56.100 -0.060 0.000 1.025 17 R CB 0.380 30.649 30.300 -0.052 0.000 0.929 17 R HN 0.812 nan 8.270 nan 0.000 0.456 18 E N 1.140 121.321 120.200 -0.033 0.000 2.293 18 E HA 0.406 4.756 4.350 0.000 0.000 0.270 18 E C -1.331 175.256 176.600 -0.022 0.000 0.879 18 E CA -0.660 55.725 56.400 -0.024 0.000 0.756 18 E CB 1.844 31.533 29.700 -0.018 0.000 1.208 18 E HN 0.131 nan 8.360 nan 0.000 0.428 19 I N 0.350 120.908 120.570 -0.020 0.000 2.828 19 I HA 0.513 4.683 4.170 0.000 0.000 0.302 19 I C -0.941 175.168 176.117 -0.014 0.000 1.101 19 I CA -1.192 60.097 61.300 -0.018 0.000 1.031 19 I CB 2.195 40.182 38.000 -0.020 0.000 1.231 19 I HN 0.554 nan 8.210 nan 0.000 0.427 20 M N 6.198 125.791 119.600 -0.011 0.000 2.055 20 M HA 0.351 4.831 4.480 0.000 0.000 0.346 20 M C -0.273 176.022 176.300 -0.009 0.000 1.074 20 M CA -0.489 54.806 55.300 -0.008 0.000 1.009 20 M CB 0.754 33.351 32.600 -0.006 0.000 1.423 20 M HN 1.006 nan 8.290 nan 0.000 0.410 21 C N 5.385 124.680 119.300 -0.009 0.000 2.155 21 C HA -0.077 4.383 4.460 0.000 0.000 0.392 21 C C 1.290 176.274 174.990 -0.011 0.000 1.524 21 C CA 0.484 59.496 59.018 -0.011 0.000 1.479 21 C CB -0.862 26.873 27.740 -0.008 0.000 2.559 21 C HN 1.091 nan 8.230 nan 0.000 0.581 22 I N 2.793 123.355 120.570 -0.014 0.000 3.443 22 I HA 0.302 4.472 4.170 0.000 0.000 0.277 22 I C 1.169 177.274 176.117 -0.020 0.000 1.169 22 I CA 0.161 61.452 61.300 -0.015 0.000 1.419 22 I CB -0.062 37.930 38.000 -0.013 0.000 1.331 22 I HN 0.751 nan 8.210 nan 0.000 0.458 23 R N 0.475 120.962 120.500 -0.022 0.000 2.522 23 R HA 0.386 4.726 4.340 0.000 0.000 0.283 23 R C -1.569 174.711 176.300 -0.032 0.000 1.074 23 R CA -0.488 55.595 56.100 -0.029 0.000 0.925 23 R CB 2.083 32.368 30.300 -0.025 0.000 1.205 23 R HN -0.179 nan 8.270 nan 0.000 0.436 24 V N 6.800 126.686 119.914 -0.046 0.000 2.397 24 V HA 0.131 4.251 4.120 0.000 0.000 0.262 24 V C 0.926 176.993 176.094 -0.045 0.000 1.047 24 V CA 0.159 62.427 62.300 -0.052 0.000 1.003 24 V CB 0.402 32.176 31.823 -0.081 0.000 1.037 24 V HN 0.644 nan 8.190 nan 0.000 0.480 25 L N 3.711 124.917 121.223 -0.028 0.000 2.859 25 L HA 0.402 4.742 4.340 0.000 0.000 0.181 25 L C 0.848 177.707 176.870 -0.018 0.000 1.196 25 L CA -0.410 54.420 54.840 -0.018 0.000 1.062 25 L CB 0.159 42.218 42.059 -0.000 0.000 1.961 25 L HN 0.547 nan 8.230 nan 0.000 0.507 26 N N -0.578 118.120 118.700 -0.004 0.000 2.818 26 N HA 0.070 4.810 4.740 0.000 0.000 0.301 26 N C -0.608 174.918 175.510 0.027 0.000 1.821 26 N CA -0.289 52.763 53.050 0.003 0.000 0.930 26 N CB 0.095 38.581 38.487 -0.001 0.000 1.263 26 N HN 0.523 nan 8.380 nan 0.000 0.487 27 S N -0.459 115.270 115.700 0.048 0.000 3.636 27 S HA -0.193 4.277 4.470 0.000 0.000 0.142 27 S C 1.065 175.715 174.600 0.083 0.000 0.328 27 S CA 0.429 58.690 58.200 0.102 0.000 1.415 27 S CB -1.453 61.839 63.200 0.154 0.000 1.171 27 S HN 0.536 nan 8.310 nan 0.000 0.260 28 G N 2.003 110.831 108.800 0.046 0.000 3.474 28 G HA2 0.347 4.307 3.960 0.000 0.000 0.269 28 G HA3 0.347 4.307 3.960 0.000 0.000 0.269 28 G C 0.183 175.064 174.900 -0.031 0.000 1.339 28 G CA -0.628 44.478 45.100 0.010 0.000 1.258 28 G HN 0.886 nan 8.290 nan 0.000 0.560 29 I N 0.707 121.233 120.570 -0.073 0.000 2.754 29 I HA 0.509 4.679 4.170 0.000 0.000 0.285 29 I C 0.747 176.759 176.117 -0.174 0.000 1.166 29 I CA 1.123 62.293 61.300 -0.216 0.000 1.417 29 I CB 0.754 38.390 38.000 -0.607 0.000 1.382 29 I HN 0.396 nan 8.210 nan 0.000 0.588 30 G N 3.443 112.147 108.800 -0.160 0.000 2.334 30 G HA2 0.401 4.361 3.960 0.000 0.000 0.315 30 G HA3 0.401 4.361 3.960 0.000 0.000 0.315 30 G C -0.075 174.781 174.900 -0.073 0.000 1.284 30 G CA -0.361 44.674 45.100 -0.108 0.000 0.985 30 G HN 1.618 nan 8.290 nan 0.000 0.504 31 G N -0.210 108.558 108.800 -0.053 0.000 2.594 31 G HA2 -0.237 3.723 3.960 0.000 0.000 0.297 31 G HA3 -0.237 3.723 3.960 0.000 0.000 0.297 31 G C 1.056 175.930 174.900 -0.043 0.000 1.273 31 G CA 1.633 46.710 45.100 -0.039 0.000 0.974 31 G HN 1.113 nan 8.290 nan 0.000 0.552 32 K N 0.421 120.800 120.400 -0.035 0.000 2.088 32 K HA 0.325 4.645 4.320 0.000 0.000 0.201 32 K C 1.972 178.546 176.600 -0.043 0.000 1.054 32 K CA 0.472 56.739 56.287 -0.034 0.000 1.025 32 K CB -0.877 31.608 32.500 -0.024 0.000 1.258 32 K HN 0.776 nan 8.250 nan 0.000 0.456 33 G N 0.770 109.549 108.800 -0.035 0.000 2.570 33 G HA2 0.218 4.178 3.960 0.000 0.000 0.276 33 G HA3 0.218 4.178 3.960 0.000 0.000 0.276 33 G C -0.355 174.515 174.900 -0.049 0.000 1.346 33 G CA -0.626 44.451 45.100 -0.038 0.000 1.034 33 G HN 0.200 nan 8.290 nan 0.000 0.512 34 L N 0.926 122.121 121.223 -0.046 0.000 2.499 34 L HA 0.154 4.494 4.340 0.000 0.000 0.273 34 L C 1.733 178.586 176.870 -0.029 0.000 1.195 34 L CA -0.381 54.431 54.840 -0.047 0.000 0.882 34 L CB 0.485 42.530 42.059 -0.023 0.000 1.133 34 L HN 0.797 nan 8.230 nan 0.000 0.483 35 T N -0.644 113.893 114.554 -0.030 0.000 2.889 35 T HA 0.279 4.629 4.350 0.000 0.000 0.340 35 T C 0.284 174.978 174.700 -0.009 0.000 1.145 35 T CA -0.313 61.776 62.100 -0.018 0.000 0.986 35 T CB 0.802 69.659 68.868 -0.017 0.000 1.461 35 T HN 0.671 nan 8.240 nan 0.000 0.541 36 T N -2.339 112.211 114.554 -0.006 0.000 2.829 36 T HA 0.605 4.955 4.350 0.000 0.000 0.280 36 T C 0.677 175.376 174.700 -0.002 0.000 0.999 36 T CA -0.389 61.709 62.100 -0.003 0.000 0.983 36 T CB 0.823 69.688 68.868 -0.005 0.000 0.968 36 T HN 1.116 nan 8.240 nan 0.000 0.446 37 G N 1.370 110.170 108.800 -0.001 0.000 2.573 37 G HA2 0.225 4.185 3.960 0.000 0.000 0.274 37 G HA3 0.225 4.185 3.960 0.000 0.000 0.274 37 G C 0.965 175.864 174.900 -0.003 0.000 0.575 37 G CA -0.223 44.876 45.100 -0.002 0.000 1.076 37 G HN 1.360 nan 8.290 nan 0.000 0.264 38 G N 1.760 110.560 108.800 0.000 0.000 3.325 38 G HA2 0.590 4.550 3.960 0.000 0.000 0.242 38 G HA3 0.590 4.550 3.960 0.000 0.000 0.242 38 G C 0.880 175.778 174.900 -0.003 0.000 1.120 38 G CA 0.689 45.790 45.100 0.001 0.000 1.778 38 G HN 1.832 nan 8.290 nan 0.000 0.610 39 G N -1.833 106.963 108.800 -0.007 0.000 2.357 39 G HA2 0.367 4.327 3.960 0.000 0.000 0.643 39 G HA3 0.367 4.327 3.960 0.000 0.000 0.643 39 G C 0.556 175.446 174.900 -0.016 0.000 1.358 39 G CA -0.172 44.922 45.100 -0.010 0.000 0.986 39 G HN 0.814 nan 8.290 nan 0.000 0.620 40 G N -0.650 108.139 108.800 -0.018 0.000 2.838 40 G HA2 0.243 4.203 3.960 0.000 0.000 0.210 40 G HA3 0.243 4.203 3.960 0.000 0.000 0.210 40 G C 0.896 175.776 174.900 -0.033 0.000 1.153 40 G CA 1.103 46.190 45.100 -0.023 0.000 0.778 40 G HN 0.926 nan 8.290 nan 0.000 0.539 41 N N 0.407 119.085 118.700 -0.036 0.000 1.759 41 N HA 0.119 4.859 4.740 0.000 0.000 0.238 41 N C -0.071 175.397 175.510 -0.069 0.000 1.121 41 N CA -0.383 52.636 53.050 -0.052 0.000 1.044 41 N CB -0.129 38.331 38.487 -0.045 0.000 1.412 41 N HN 0.021 nan 8.380 nan 0.000 0.473 42 K N 1.367 121.724 120.400 -0.072 0.000 6.527 42 K HA -0.199 4.121 4.320 0.000 0.000 0.707 42 K C 0.262 176.766 176.600 -0.160 0.000 2.023 42 K CA 0.360 56.592 56.287 -0.091 0.000 1.629 42 K CB -0.094 32.366 32.500 -0.068 0.000 1.835 42 K HN 0.720 nan 8.250 nan 0.000 0.314 43 R N 2.179 122.526 120.500 -0.254 0.000 2.312 43 R HA 0.123 4.463 4.340 0.000 0.000 0.205 43 R C -0.217 175.661 176.300 -0.703 0.000 0.904 43 R CA 0.118 55.931 56.100 -0.477 0.000 1.052 43 R CB 0.219 30.146 30.300 -0.621 0.000 1.014 43 R HN 0.356 nan 8.270 nan 0.000 0.503 44 Y N 0.069 120.272 120.300 -0.162 0.000 2.512 44 Y HA 0.609 5.159 4.550 0.000 0.000 0.348 44 Y C -0.563 175.079 175.900 -0.430 0.000 0.990 44 Y CA -2.090 55.857 58.100 -0.255 0.000 1.033 44 Y CB 2.132 40.452 38.460 -0.234 0.000 1.259 44 Y HN 0.031 nan 8.280 nan 0.000 0.461 45 A N 2.923 125.653 122.820 -0.151 0.000 2.273 45 A HA 0.569 4.889 4.320 0.000 0.000 0.320 45 A C -1.087 176.377 177.584 -0.200 0.000 1.358 45 A CA -0.597 51.319 52.037 -0.202 0.000 0.910 45 A CB -0.259 18.690 19.000 -0.085 0.000 1.159 45 A HN 0.711 nan 8.150 nan 0.000 0.526 46 H N 1.269 120.317 119.070 -0.038 0.000 2.481 46 H HA 0.233 4.789 4.556 0.000 0.000 0.339 46 H C 0.317 175.608 175.328 -0.061 0.000 1.131 46 H CA -0.831 55.174 56.048 -0.071 0.000 1.301 46 H CB 1.338 31.069 29.762 -0.052 0.000 1.476 46 H HN 0.327 nan 8.280 nan 0.000 0.529 47 V N 2.222 122.173 119.914 0.062 0.000 2.644 47 V HA -0.003 4.117 4.120 0.000 0.000 0.303 47 V C 1.398 177.469 176.094 -0.037 0.000 1.058 47 V CA 2.278 64.556 62.300 -0.036 0.000 1.228 47 V CB 0.001 31.782 31.823 -0.069 0.000 0.861 47 V HN 1.195 nan 8.190 nan 0.000 0.484 48 G N 3.890 112.622 108.800 -0.114 0.000 2.201 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 48 G C -0.013 174.852 174.900 -0.060 0.000 0.994 48 G CA 0.023 45.043 45.100 -0.134 0.000 0.644 48 G HN 0.639 nan 8.290 nan 0.000 0.508 49 D N 0.489 120.869 120.400 -0.033 0.000 2.283 49 D HA 0.542 5.182 4.640 0.000 0.000 0.248 49 D C 0.873 177.162 176.300 -0.018 0.000 1.072 49 D CA -0.050 53.952 54.000 0.003 0.000 0.929 49 D CB 1.210 41.990 40.800 -0.033 0.000 1.182 49 D HN 0.303 nan 8.370 nan 0.000 0.433 50 I N 2.104 122.701 120.570 0.044 0.000 2.440 50 I HA 0.315 4.485 4.170 0.000 0.000 0.294 50 I C 0.423 176.545 176.117 0.008 0.000 0.995 50 I CA -0.636 60.691 61.300 0.045 0.000 1.306 50 I CB 1.036 39.110 38.000 0.122 0.000 1.407 50 I HN 0.182 nan 8.210 nan 0.000 0.501 51 I N 3.707 124.273 120.570 -0.006 0.000 2.533 51 I HA 0.521 4.691 4.170 0.000 0.000 0.290 51 I C -0.652 175.459 176.117 -0.009 0.000 1.056 51 I CA -0.879 60.412 61.300 -0.015 0.000 1.057 51 I CB 1.865 39.847 38.000 -0.029 0.000 1.240 51 I HN 0.158 nan 8.210 nan 0.000 0.423 52 V N 5.135 125.044 119.914 -0.009 0.000 2.924 52 V HA 0.743 4.863 4.120 0.000 0.000 0.305 52 V C 0.672 176.759 176.094 -0.011 0.000 1.073 52 V CA 0.517 62.813 62.300 -0.007 0.000 1.098 52 V CB 1.050 32.868 31.823 -0.009 0.000 1.000 52 V HN 1.052 nan 8.190 nan 0.000 0.484 53 A N 2.713 125.527 122.820 -0.010 0.000 2.590 53 A HA 0.619 4.939 4.320 0.000 0.000 0.296 53 A C -0.632 176.946 177.584 -0.011 0.000 1.050 53 A CA -0.227 51.803 52.037 -0.012 0.000 0.697 53 A CB 1.516 20.507 19.000 -0.015 0.000 1.277 53 A HN 0.799 nan 8.150 nan 0.000 0.411 54 S N 0.433 116.126 115.700 -0.011 0.000 2.578 54 S HA 0.623 5.093 4.470 0.000 0.000 0.283 54 S C -0.342 174.250 174.600 -0.012 0.000 1.195 54 S CA -0.377 57.817 58.200 -0.011 0.000 1.050 54 S CB 1.008 64.203 63.200 -0.009 0.000 1.012 54 S HN 1.268 nan 8.310 nan 0.000 0.511 55 V N 6.201 126.107 119.914 -0.012 0.000 2.432 55 V HA 0.325 4.445 4.120 0.000 0.000 0.271 55 V C 0.868 176.954 176.094 -0.013 0.000 1.046 55 V CA -0.238 62.054 62.300 -0.015 0.000 0.945 55 V CB 1.321 33.135 31.823 -0.015 0.000 0.992 55 V HN 0.884 nan 8.190 nan 0.000 0.471 56 K N 1.952 122.344 120.400 -0.013 0.000 2.335 56 K HA 0.272 4.592 4.320 0.000 0.000 0.195 56 K C -0.193 176.399 176.600 -0.012 0.000 1.058 56 K CA 0.452 56.732 56.287 -0.011 0.000 0.988 56 K CB 0.494 32.988 32.500 -0.010 0.000 0.880 56 K HN 0.629 nan 8.250 nan 0.000 0.513 57 D N -0.337 120.054 120.400 -0.015 0.000 2.861 57 D HA 0.317 4.957 4.640 0.000 0.000 0.216 57 D C -1.471 174.816 176.300 -0.022 0.000 1.323 57 D CA -0.222 53.768 54.000 -0.017 0.000 0.917 57 D CB 2.080 42.870 40.800 -0.015 0.000 1.582 57 D HN -0.012 nan 8.370 nan 0.000 0.576 58 A N 0.860 123.666 122.820 -0.023 0.000 2.380 58 A HA 0.854 5.174 4.320 0.000 0.000 0.315 58 A C -0.315 177.252 177.584 -0.028 0.000 1.101 58 A CA -0.638 51.382 52.037 -0.028 0.000 0.771 58 A CB 1.554 20.539 19.000 -0.026 0.000 1.287 58 A HN 0.546 nan 8.150 nan 0.000 0.436 59 A N 2.268 125.067 122.820 -0.036 0.000 2.440 59 A HA 0.602 4.922 4.320 0.000 0.000 0.251 59 A C -2.378 175.190 177.584 -0.027 0.000 1.089 59 A CA -1.182 50.834 52.037 -0.034 0.000 0.779 59 A CB -0.724 18.248 19.000 -0.047 0.000 1.022 59 A HN 0.559 nan 8.150 nan 0.000 0.492 60 P HA 0.128 nan 4.420 nan 0.000 0.261 60 P C -0.436 176.855 177.300 -0.016 0.000 1.173 60 P CA 0.763 63.854 63.100 -0.015 0.000 0.760 60 P CB 0.146 31.839 31.700 -0.012 0.000 0.783 61 R N 0.978 121.470 120.500 -0.013 0.000 1.094 61 R HA 0.142 4.482 4.340 0.000 0.000 0.425 61 R C 0.107 176.397 176.300 -0.017 0.000 1.354 61 R CA 0.838 56.930 56.100 -0.012 0.000 1.170 61 R CB -1.866 28.428 30.300 -0.010 0.000 3.409 61 R HN 1.019 nan 8.270 nan 0.000 0.505 62 G N 0.140 108.932 108.800 -0.014 0.000 2.312 62 G HA2 0.450 4.410 3.960 0.000 0.000 0.347 62 G HA3 0.450 4.410 3.960 0.000 0.000 0.347 62 G C 0.330 175.221 174.900 -0.014 0.000 1.564 62 G CA -0.180 44.910 45.100 -0.017 0.000 0.981 62 G HN 0.901 nan 8.290 nan 0.000 0.678 63 A N 0.132 122.945 122.820 -0.012 0.000 1.873 63 A HA 0.239 4.559 4.320 0.000 0.000 0.218 63 A C 1.639 179.217 177.584 -0.011 0.000 1.193 63 A CA 2.372 54.404 52.037 -0.009 0.000 0.629 63 A CB -0.694 18.303 19.000 -0.006 0.000 0.826 63 A HN 1.752 nan 8.150 nan 0.000 0.447 64 V N 0.118 120.022 119.914 -0.016 0.000 2.775 64 V HA 0.383 4.503 4.120 0.000 0.000 0.299 64 V C 0.079 176.162 176.094 -0.018 0.000 1.062 64 V CA 0.112 62.402 62.300 -0.017 0.000 1.063 64 V CB 1.080 32.890 31.823 -0.021 0.000 0.994 64 V HN 0.514 nan 8.190 nan 0.000 0.483 65 K N 1.645 122.036 120.400 -0.015 0.000 2.466 65 K HA 0.744 5.064 4.320 0.000 0.000 0.260 65 K C -0.455 176.137 176.600 -0.014 0.000 1.011 65 K CA -0.483 55.795 56.287 -0.014 0.000 0.871 65 K CB 1.599 34.092 32.500 -0.011 0.000 1.404 65 K HN 0.756 nan 8.250 nan 0.000 0.450 66 A N 1.026 123.838 122.820 -0.013 0.000 2.535 66 A HA 0.444 4.764 4.320 0.000 0.000 0.290 66 A C 0.972 178.550 177.584 -0.010 0.000 1.270 66 A CA 1.341 53.371 52.037 -0.012 0.000 0.937 66 A CB -1.639 17.355 19.000 -0.011 0.000 1.096 66 A HN 0.862 nan 8.150 nan 0.000 0.534 67 G N 1.998 110.792 108.800 -0.010 0.000 2.797 67 G HA2 -0.152 3.808 3.960 0.000 0.000 0.195 67 G HA3 -0.152 3.808 3.960 0.000 0.000 0.195 67 G C -0.076 174.819 174.900 -0.008 0.000 1.026 67 G CA -0.080 45.015 45.100 -0.008 0.000 0.759 67 G HN 0.647 nan 8.290 nan 0.000 0.475 68 D N 0.951 121.345 120.400 -0.009 0.000 2.571 68 D HA 0.270 4.910 4.640 0.000 0.000 0.231 68 D C 0.505 176.800 176.300 -0.007 0.000 1.133 68 D CA 0.479 54.474 54.000 -0.008 0.000 0.862 68 D CB 1.662 42.457 40.800 -0.008 0.000 1.179 68 D HN 0.149 nan 8.370 nan 0.000 0.474 69 V N 3.770 123.681 119.914 -0.006 0.000 2.339 69 V HA 0.185 4.305 4.120 0.000 0.000 0.261 69 V C 0.288 176.380 176.094 -0.004 0.000 1.058 69 V CA -0.234 62.062 62.300 -0.006 0.000 0.897 69 V CB 1.209 33.029 31.823 -0.005 0.000 1.052 69 V HN 0.265 nan 8.190 nan 0.000 0.480 70 V N 6.526 126.437 119.914 -0.005 0.000 2.962 70 V HA 0.581 4.701 4.120 0.000 0.000 0.313 70 V C -0.075 176.018 176.094 -0.001 0.000 1.099 70 V CA -0.952 61.346 62.300 -0.002 0.000 0.971 70 V CB 2.454 34.275 31.823 -0.003 0.000 1.028 70 V HN 0.805 nan 8.190 nan 0.000 0.430 71 K N 3.293 123.696 120.400 0.006 0.000 2.154 71 K HA 0.792 5.112 4.320 0.000 0.000 0.264 71 K C -0.397 176.209 176.600 0.010 0.000 1.008 71 K CA 0.056 56.350 56.287 0.011 0.000 0.937 71 K CB 1.613 34.127 32.500 0.023 0.000 1.002 71 K HN 0.939 nan 8.250 nan 0.000 0.469 72 A N 0.983 123.806 122.820 0.005 0.000 2.609 72 A HA 0.561 4.881 4.320 0.000 0.000 0.291 72 A C -1.726 175.839 177.584 -0.032 0.000 1.096 72 A CA -0.708 51.322 52.037 -0.012 0.000 0.684 72 A CB 1.900 20.883 19.000 -0.028 0.000 1.282 72 A HN 0.413 nan 8.150 nan 0.000 0.412 73 V N 1.170 121.030 119.914 -0.091 0.000 2.540 73 V HA 0.595 4.715 4.120 0.000 0.000 0.302 73 V C -0.772 175.192 176.094 -0.216 0.000 1.035 73 V CA -0.518 61.656 62.300 -0.211 0.000 0.873 73 V CB 1.725 33.262 31.823 -0.477 0.000 0.992 73 V HN 0.869 nan 8.190 nan 0.000 0.428 74 V N 7.477 127.272 119.914 -0.199 0.000 2.488 74 V HA 0.202 4.322 4.120 0.000 0.000 0.277 74 V C 0.952 176.919 176.094 -0.213 0.000 1.046 74 V CA 0.700 62.898 62.300 -0.169 0.000 0.986 74 V CB 1.194 32.944 31.823 -0.121 0.000 0.989 74 V HN 0.935 nan 8.190 nan 0.000 0.475 75 V N 2.085 121.869 119.914 -0.217 0.000 3.548 75 V HA 0.437 4.557 4.120 0.000 0.000 0.279 75 V C 0.765 176.617 176.094 -0.403 0.000 1.446 75 V CA 0.114 62.261 62.300 -0.255 0.000 1.023 75 V CB 0.079 31.783 31.823 -0.199 0.000 0.820 75 V HN 0.748 nan 8.190 nan 0.000 0.438 76 R N 2.608 122.877 120.500 -0.385 0.000 2.639 76 R HA 0.336 4.676 4.340 0.000 0.000 0.273 76 R C -0.307 175.804 176.300 -0.314 0.000 1.732 76 R CA 0.262 56.006 56.100 -0.594 0.000 1.586 76 R CB 1.298 31.339 30.300 -0.431 0.000 1.263 76 R HN 0.579 nan 8.270 nan 0.000 0.615 77 T N -1.874 112.544 114.554 -0.227 0.000 2.738 77 T HA 0.008 4.358 4.350 0.000 0.000 0.293 77 T C 1.278 176.058 174.700 0.133 0.000 0.913 77 T CA -0.202 61.901 62.100 0.004 0.000 1.103 77 T CB 1.651 70.574 68.868 0.091 0.000 0.880 77 T HN 0.206 nan 8.240 nan 0.000 0.526 78 S N 1.932 117.707 115.700 0.125 0.000 2.493 78 S HA -0.117 4.353 4.470 0.000 0.000 0.243 78 S C 0.890 175.579 174.600 0.148 0.000 0.991 78 S CA 0.572 58.861 58.200 0.149 0.000 0.957 78 S CB -0.814 62.444 63.200 0.097 0.000 0.756 78 S HN 0.931 nan 8.310 nan 0.000 0.521 79 H N 0.228 119.331 119.070 0.055 0.000 2.660 79 H HA 0.547 5.103 4.556 0.000 0.000 0.374 79 H C 0.076 175.433 175.328 0.048 0.000 1.291 79 H CA 0.164 56.229 56.048 0.028 0.000 1.437 79 H CB 0.615 30.382 29.762 0.008 0.000 1.509 79 H HN 0.200 nan 8.280 nan 0.000 0.614 80 A N 3.616 126.120 122.820 -0.526 0.000 2.309 80 A HA 0.413 4.733 4.320 0.000 0.000 0.298 80 A C -0.562 177.039 177.584 0.028 0.000 1.165 80 A CA -0.668 51.253 52.037 -0.192 0.000 0.821 80 A CB -0.045 18.793 19.000 -0.271 0.000 1.102 80 A HN 0.723 nan 8.150 nan 0.000 0.500 81 I N 1.673 122.293 120.570 0.084 0.000 2.404 81 I HA 0.520 4.690 4.170 0.000 0.000 0.293 81 I C -0.426 175.716 176.117 0.042 0.000 0.992 81 I CA -0.698 60.655 61.300 0.089 0.000 1.149 81 I CB 1.338 39.409 38.000 0.118 0.000 1.315 81 I HN 0.655 nan 8.210 nan 0.000 0.446 82 K N 7.681 128.093 120.400 0.021 0.000 2.339 82 K HA 0.489 4.809 4.320 0.000 0.000 0.264 82 K C -0.783 175.825 176.600 0.013 0.000 0.986 82 K CA -0.675 55.618 56.287 0.009 0.000 0.866 82 K CB 1.119 33.617 32.500 -0.004 0.000 1.103 82 K HN 0.658 nan 8.250 nan 0.000 0.441 83 R N 1.722 122.232 120.500 0.016 0.000 2.500 83 R HA 0.246 4.586 4.340 0.000 0.000 0.275 83 R C 1.019 177.325 176.300 0.011 0.000 1.051 83 R CA -0.037 56.073 56.100 0.018 0.000 1.088 83 R CB 0.973 31.286 30.300 0.022 0.000 1.063 83 R HN 0.757 nan 8.270 nan 0.000 0.511 84 A N 1.884 124.711 122.820 0.012 0.000 2.076 84 A HA -0.216 4.104 4.320 0.000 0.000 0.220 84 A C 1.537 179.125 177.584 0.006 0.000 1.160 84 A CA 1.860 53.902 52.037 0.009 0.000 0.653 84 A CB -0.560 18.447 19.000 0.011 0.000 0.801 84 A HN 0.933 nan 8.150 nan 0.000 0.455 85 D N -1.323 119.081 120.400 0.007 0.000 2.182 85 D HA 0.041 4.681 4.640 0.000 0.000 0.201 85 D C 1.344 177.645 176.300 0.001 0.000 0.986 85 D CA 1.751 55.754 54.000 0.004 0.000 0.847 85 D CB -0.683 40.119 40.800 0.004 0.000 0.942 85 D HN 0.950 nan 8.370 nan 0.000 0.467 86 G N -0.317 108.484 108.800 0.001 0.000 2.227 86 G HA2 -0.191 3.769 3.960 0.000 0.000 0.168 86 G HA3 -0.191 3.769 3.960 0.000 0.000 0.168 86 G C 0.385 175.282 174.900 -0.005 0.000 1.006 86 G CA 0.374 45.472 45.100 -0.002 0.000 0.684 86 G HN 0.754 nan 8.290 nan 0.000 0.489 87 S N -0.448 115.250 115.700 -0.004 0.000 2.626 87 S HA 0.748 5.218 4.470 0.000 0.000 0.257 87 S C 0.076 174.671 174.600 -0.008 0.000 1.288 87 S CA 0.619 58.814 58.200 -0.008 0.000 0.980 87 S CB 1.926 65.122 63.200 -0.007 0.000 0.975 87 S HN 0.629 nan 8.310 nan 0.000 0.577 88 T N 0.317 114.863 114.554 -0.014 0.000 2.916 88 T HA 0.639 4.989 4.350 0.000 0.000 0.305 88 T C -1.068 173.621 174.700 -0.019 0.000 1.119 88 T CA -0.602 61.490 62.100 -0.014 0.000 1.008 88 T CB 0.686 69.535 68.868 -0.031 0.000 1.129 88 T HN 0.629 nan 8.240 nan 0.000 0.480 89 I N 2.864 123.437 120.570 0.004 0.000 2.686 89 I HA 0.701 4.871 4.170 0.000 0.000 0.295 89 I C -0.707 175.430 176.117 0.034 0.000 1.114 89 I CA -1.207 60.087 61.300 -0.011 0.000 1.038 89 I CB 2.426 40.457 38.000 0.052 0.000 1.238 89 I HN 0.567 nan 8.210 nan 0.000 0.420 90 R N 3.692 124.138 120.500 -0.089 0.000 2.572 90 R HA 0.506 4.846 4.340 0.000 0.000 0.273 90 R C -2.101 174.144 176.300 -0.092 0.000 1.168 90 R CA -0.690 55.441 56.100 0.051 0.000 1.021 90 R CB 0.764 31.075 30.300 0.019 0.000 1.249 90 R HN 0.259 nan 8.270 nan 0.000 0.423 91 F N 1.476 121.427 119.950 0.003 0.000 2.371 91 F HA 0.265 4.792 4.527 0.000 0.000 0.329 91 F C 1.299 177.102 175.800 0.005 0.000 1.107 91 F CA -0.746 57.257 58.000 0.005 0.000 1.137 91 F CB 0.783 39.790 39.000 0.011 0.000 1.214 91 F HN 0.547 nan 8.300 nan 0.000 0.536 92 D N 0.363 120.853 120.400 0.150 0.000 2.264 92 D HA -0.023 4.617 4.640 0.000 0.000 0.208 92 D C 0.380 176.740 176.300 0.099 0.000 0.966 92 D CA 1.338 55.393 54.000 0.092 0.000 0.864 92 D CB 0.157 40.988 40.800 0.052 0.000 0.933 92 D HN 0.412 nan 8.370 nan 0.000 0.499 93 R N -0.149 120.429 120.500 0.131 0.000 2.808 93 R HA 0.385 4.725 4.340 0.000 0.000 0.272 93 R C -0.654 175.689 176.300 0.072 0.000 0.995 93 R CA -0.828 55.323 56.100 0.086 0.000 0.917 93 R CB 1.489 31.829 30.300 0.066 0.000 1.217 93 R HN -0.120 nan 8.270 nan 0.000 0.471 94 N N 0.559 119.280 118.700 0.036 0.000 2.518 94 N HA 0.542 5.282 4.740 0.000 0.000 0.283 94 N C -1.039 174.459 175.510 -0.019 0.000 1.119 94 N CA -0.034 53.017 53.050 0.001 0.000 0.983 94 N CB 1.883 40.373 38.487 0.005 0.000 1.139 94 N HN 0.619 nan 8.380 nan 0.000 0.465 95 A N 0.276 123.060 122.820 -0.060 0.000 2.566 95 A HA 0.764 5.084 4.320 0.000 0.000 0.297 95 A C -1.458 176.074 177.584 -0.088 0.000 1.059 95 A CA -0.614 51.388 52.037 -0.058 0.000 0.691 95 A CB 1.315 20.289 19.000 -0.043 0.000 1.282 95 A HN 0.699 nan 8.150 nan 0.000 0.401 96 A N 0.446 123.224 122.820 -0.069 0.000 2.527 96 A HA 0.819 5.139 4.320 0.000 0.000 0.293 96 A C -1.210 176.336 177.584 -0.063 0.000 1.117 96 A CA -0.561 51.427 52.037 -0.081 0.000 0.723 96 A CB 1.485 20.441 19.000 -0.074 0.000 1.313 96 A HN 1.540 nan 8.150 nan 0.000 0.411 97 V N 2.255 122.126 119.914 -0.072 0.000 2.328 97 V HA 0.265 4.385 4.120 0.000 0.000 0.278 97 V C -0.035 176.042 176.094 -0.028 0.000 1.021 97 V CA -0.186 62.088 62.300 -0.043 0.000 0.838 97 V CB 0.770 32.565 31.823 -0.047 0.000 0.999 97 V HN 0.666 nan 8.190 nan 0.000 0.447 98 I N 6.760 127.320 120.570 -0.017 0.000 2.683 98 I HA 0.213 4.383 4.170 0.000 0.000 0.286 98 I C 0.322 176.447 176.117 0.012 0.000 1.175 98 I CA 0.591 61.887 61.300 -0.007 0.000 1.429 98 I CB 0.199 38.192 38.000 -0.011 0.000 1.371 98 I HN 0.616 nan 8.210 nan 0.000 0.569 99 I N 3.372 123.957 120.570 0.025 0.000 3.206 99 I HA 0.607 4.777 4.170 0.000 0.000 0.313 99 I C -0.873 175.268 176.117 0.040 0.000 1.103 99 I CA -1.097 60.231 61.300 0.048 0.000 0.985 99 I CB 2.152 40.206 38.000 0.090 0.000 1.240 99 I HN 0.544 nan 8.210 nan 0.000 0.464 100 N N 0.186 118.913 118.700 0.044 0.000 2.432 100 N HA 0.310 5.050 4.740 0.000 0.000 0.292 100 N C -0.099 175.431 175.510 0.033 0.000 1.193 100 N CA -0.882 52.186 53.050 0.030 0.000 0.878 100 N CB 0.480 38.981 38.487 0.024 0.000 1.252 100 N HN 0.553 nan 8.380 nan 0.000 0.520 101 N N -0.271 118.441 118.700 0.021 0.000 2.661 101 N HA -0.144 4.596 4.740 0.000 0.000 0.196 101 N C 0.045 175.559 175.510 0.006 0.000 1.129 101 N CA 0.830 53.889 53.050 0.015 0.000 0.938 101 N CB -0.038 38.453 38.487 0.006 0.000 0.966 101 N HN 0.589 nan 8.380 nan 0.000 0.450 102 Q N -0.863 118.942 119.800 0.009 0.000 2.282 102 Q HA 0.188 4.528 4.340 0.000 0.000 0.206 102 Q C 1.008 177.002 176.000 -0.009 0.000 0.878 102 Q CA 0.053 55.851 55.803 -0.008 0.000 0.944 102 Q CB 0.148 28.884 28.738 -0.004 0.000 1.100 102 Q HN 0.306 nan 8.270 nan 0.000 0.509 103 G N 1.670 110.493 108.800 0.038 0.000 2.221 103 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 103 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 103 G C -0.464 174.529 174.900 0.155 0.000 1.041 103 G CA 0.273 45.443 45.100 0.116 0.000 0.807 103 G HN 0.351 nan 8.290 nan 0.000 0.502 104 E N 0.892 121.153 120.200 0.101 0.000 2.199 104 E HA 0.430 4.780 4.350 0.000 0.000 0.269 104 E C -2.324 174.323 176.600 0.077 0.000 0.899 104 E CA -2.341 54.113 56.400 0.089 0.000 0.772 104 E CB 2.314 32.045 29.700 0.051 0.000 1.155 104 E HN 0.168 nan 8.360 nan 0.000 0.408 105 P HA -0.103 nan 4.420 nan 0.000 0.263 105 P C -0.018 177.307 177.300 0.041 0.000 1.175 105 P CA 0.369 63.502 63.100 0.055 0.000 0.761 105 P CB 0.996 32.731 31.700 0.057 0.000 0.794 106 R N 2.122 122.640 120.500 0.030 0.000 2.119 106 R HA 0.030 4.370 4.340 0.000 0.000 0.222 106 R C 1.594 177.907 176.300 0.021 0.000 1.088 106 R CA 0.831 56.943 56.100 0.021 0.000 0.984 106 R CB -0.374 29.932 30.300 0.011 0.000 0.884 106 R HN 0.612 nan 8.270 nan 0.000 0.447 107 G N -0.328 108.486 108.800 0.024 0.000 2.716 107 G HA2 -0.008 3.952 3.960 0.000 0.000 0.251 107 G HA3 -0.008 3.952 3.960 0.000 0.000 0.251 107 G C 0.601 175.531 174.900 0.049 0.000 1.224 107 G CA -0.057 45.062 45.100 0.032 0.000 0.891 107 G HN 0.225 nan 8.290 nan 0.000 0.561 108 T N -2.213 112.379 114.554 0.064 0.000 3.069 108 T HA 0.292 4.642 4.350 0.000 0.000 0.252 108 T C 0.592 175.348 174.700 0.093 0.000 1.053 108 T CA 0.029 62.170 62.100 0.068 0.000 0.964 108 T CB -0.181 68.724 68.868 0.062 0.000 1.005 108 T HN 0.868 nan 8.240 nan 0.000 0.532 109 R N -0.647 119.936 120.500 0.138 0.000 2.824 109 R HA 0.562 4.902 4.340 0.000 0.000 0.267 109 R C -2.136 174.333 176.300 0.281 0.000 1.035 109 R CA -0.982 55.221 56.100 0.171 0.000 0.887 109 R CB 0.661 31.055 30.300 0.156 0.000 1.262 109 R HN -0.041 nan 8.270 nan 0.000 0.487 110 V N 1.291 121.332 119.914 0.212 0.000 2.716 110 V HA 0.529 4.649 4.120 0.000 0.000 0.304 110 V C -0.692 175.603 176.094 0.334 0.000 1.053 110 V CA -0.534 61.925 62.300 0.266 0.000 0.984 110 V CB 1.205 33.097 31.823 0.115 0.000 1.021 110 V HN 0.567 nan 8.190 nan 0.000 0.467 111 F N 2.445 122.396 119.950 0.002 0.000 2.363 111 F HA 0.758 5.285 4.527 0.000 0.000 0.366 111 F C 0.695 176.505 175.800 0.016 0.000 1.083 111 F CA -0.232 57.774 58.000 0.009 0.000 1.176 111 F CB 0.985 39.989 39.000 0.007 0.000 1.432 111 F HN 0.832 nan 8.300 nan 0.000 0.482 112 G N 3.129 111.977 108.800 0.079 0.000 2.428 112 G HA2 0.044 4.004 3.960 0.000 0.000 0.681 112 G HA3 0.044 4.004 3.960 0.000 0.000 0.681 112 G C -3.257 171.697 174.900 0.090 0.000 1.340 112 G CA -1.482 43.672 45.100 0.090 0.000 0.915 112 G HN 0.221 nan 8.290 nan 0.000 0.645 113 P HA 0.338 nan 4.420 nan 0.000 0.264 113 P C 0.298 177.696 177.300 0.162 0.000 1.179 113 P CA 0.614 63.827 63.100 0.187 0.000 0.763 113 P CB 1.088 32.970 31.700 0.304 0.000 0.806 114 V N -0.327 119.652 119.914 0.108 0.000 2.540 114 V HA 0.722 4.842 4.120 0.000 0.000 0.302 114 V C 0.127 176.236 176.094 0.025 0.000 1.035 114 V CA -1.385 60.918 62.300 0.004 0.000 0.873 114 V CB 1.210 33.028 31.823 -0.009 0.000 0.992 114 V HN 0.723 nan 8.190 nan 0.000 0.428 115 A N 4.479 127.245 122.820 -0.090 0.000 2.591 115 A HA 0.100 4.420 4.320 0.000 0.000 0.244 115 A C 1.286 178.888 177.584 0.030 0.000 1.031 115 A CA 0.474 52.501 52.037 -0.017 0.000 0.767 115 A CB -0.190 18.747 19.000 -0.105 0.000 0.942 115 A HN 1.063 nan 8.150 nan 0.000 0.514 116 R N 1.918 122.464 120.500 0.076 0.000 2.323 116 R HA -0.050 4.290 4.340 0.000 0.000 0.198 116 R C 1.360 177.690 176.300 0.051 0.000 0.988 116 R CA 1.085 57.221 56.100 0.060 0.000 1.041 116 R CB -0.102 30.237 30.300 0.065 0.000 0.926 116 R HN 0.960 nan 8.270 nan 0.000 0.476 117 E N 0.374 120.601 120.200 0.044 0.000 2.150 117 E HA -0.161 4.189 4.350 0.000 0.000 0.193 117 E C 1.473 178.104 176.600 0.052 0.000 0.985 117 E CA 0.661 57.088 56.400 0.045 0.000 0.814 117 E CB 0.103 29.825 29.700 0.037 0.000 0.752 117 E HN 0.188 nan 8.360 nan 0.000 0.466 118 L N 1.069 122.308 121.223 0.027 0.000 2.270 118 L HA -0.212 4.128 4.340 0.000 0.000 0.217 118 L C 2.464 179.415 176.870 0.136 0.000 1.107 118 L CA 1.561 56.430 54.840 0.048 0.000 0.772 118 L CB -0.639 41.402 42.059 -0.031 0.000 0.902 118 L HN 0.120 nan 8.230 nan 0.000 0.439 119 R N -0.499 120.057 120.500 0.093 0.000 2.153 119 R HA -0.101 4.239 4.340 0.000 0.000 0.218 119 R C 1.534 177.888 176.300 0.089 0.000 1.072 119 R CA 1.228 57.381 56.100 0.089 0.000 0.990 119 R CB -0.091 30.246 30.300 0.061 0.000 0.889 119 R HN 0.425 nan 8.270 nan 0.000 0.452 120 D N 0.172 120.624 120.400 0.088 0.000 2.194 120 D HA -0.066 4.574 4.640 0.000 0.000 0.204 120 D C 1.316 177.676 176.300 0.100 0.000 0.964 120 D CA 0.549 54.595 54.000 0.077 0.000 0.846 120 D CB 0.090 40.929 40.800 0.065 0.000 0.962 120 D HN 0.105 nan 8.370 nan 0.000 0.490 121 R N 0.678 121.277 120.500 0.166 0.000 2.313 121 R HA 0.098 4.438 4.340 0.000 0.000 0.199 121 R C 0.464 176.868 176.300 0.174 0.000 0.958 121 R CA -0.065 56.177 56.100 0.236 0.000 1.047 121 R CB -0.167 30.392 30.300 0.432 0.000 0.955 121 R HN 0.059 nan 8.270 nan 0.000 0.481 122 R N -0.921 119.661 120.500 0.137 0.000 3.936 122 R HA -0.159 4.181 4.340 0.000 0.000 0.366 122 R C -0.434 175.870 176.300 0.007 0.000 1.158 122 R CA 0.518 56.639 56.100 0.034 0.000 0.969 122 R CB -2.768 27.497 30.300 -0.057 0.000 1.504 122 R HN 0.159 nan 8.270 nan 0.000 0.538 123 F N 1.029 120.984 119.950 0.008 0.000 2.798 123 F HA 0.094 4.621 4.527 0.000 0.000 0.324 123 F C 2.127 177.932 175.800 0.008 0.000 1.210 123 F CA -0.110 57.894 58.000 0.007 0.000 1.379 123 F CB -0.097 38.906 39.000 0.005 0.000 1.368 123 F HN -0.101 nan 8.300 nan 0.000 0.565 124 M N -0.086 119.590 119.600 0.127 0.000 2.622 124 M HA -0.393 4.087 4.480 0.000 0.000 0.257 124 M C 2.220 178.573 176.300 0.088 0.000 1.047 124 M CA 1.952 57.302 55.300 0.085 0.000 1.054 124 M CB -1.337 31.287 32.600 0.041 0.000 1.295 124 M HN 0.275 nan 8.290 nan 0.000 0.462 125 K N -0.382 120.069 120.400 0.085 0.000 2.020 125 K HA -0.155 4.165 4.320 0.000 0.000 0.212 125 K C 2.035 178.688 176.600 0.087 0.000 1.050 125 K CA 1.430 57.763 56.287 0.076 0.000 0.929 125 K CB -0.421 32.120 32.500 0.069 0.000 0.714 125 K HN 0.316 nan 8.250 nan 0.000 0.443 126 I N 1.380 122.025 120.570 0.124 0.000 2.185 126 I HA -0.279 3.892 4.170 0.000 0.000 0.246 126 I C 2.439 178.592 176.117 0.060 0.000 1.088 126 I CA 1.575 62.930 61.300 0.092 0.000 1.347 126 I CB -1.108 36.944 38.000 0.086 0.000 1.041 126 I HN -0.024 nan 8.210 nan 0.000 0.415 127 V N 0.401 120.357 119.914 0.069 0.000 2.358 127 V HA -0.205 3.915 4.120 0.000 0.000 0.246 127 V C 2.528 178.647 176.094 0.041 0.000 1.047 127 V CA 1.749 64.078 62.300 0.050 0.000 1.035 127 V CB -1.024 30.834 31.823 0.058 0.000 0.658 127 V HN 0.342 nan 8.190 nan 0.000 0.452 128 S N 0.971 116.699 115.700 0.045 0.000 2.392 128 S HA -0.173 4.297 4.470 0.000 0.000 0.232 128 S C 1.631 176.247 174.600 0.027 0.000 1.041 128 S CA 1.765 59.986 58.200 0.035 0.000 1.026 128 S CB -0.439 62.783 63.200 0.037 0.000 0.845 128 S HN 0.575 nan 8.310 nan 0.000 0.465 129 L N 0.655 121.897 121.223 0.032 0.000 2.628 129 L HA 0.340 4.680 4.340 0.000 0.000 0.229 129 L C 0.736 177.613 176.870 0.012 0.000 1.137 129 L CA -0.434 54.421 54.840 0.024 0.000 0.909 129 L CB -0.408 41.678 42.059 0.044 0.000 1.137 129 L HN 0.127 nan 8.230 nan 0.000 0.470 130 A N 0.888 123.718 122.820 0.016 0.000 2.444 130 A HA 0.311 4.631 4.320 0.000 0.000 0.273 130 A C -1.342 176.238 177.584 -0.006 0.000 1.136 130 A CA -0.954 51.090 52.037 0.011 0.000 0.799 130 A CB 0.043 19.056 19.000 0.022 0.000 1.081 130 A HN 0.030 nan 8.150 nan 0.000 0.509 131 P HA -0.094 nan 4.420 nan 0.000 0.220 131 P C 0.208 177.500 177.300 -0.015 0.000 1.144 131 P CA 1.464 64.537 63.100 -0.045 0.000 0.800 131 P CB 0.278 31.933 31.700 -0.074 0.000 0.772 132 E N -2.606 117.600 120.200 0.009 0.000 2.584 132 E HA 0.166 4.516 4.350 0.000 0.000 0.295 132 E C -1.522 175.105 176.600 0.045 0.000 1.109 132 E CA -0.414 56.000 56.400 0.023 0.000 0.900 132 E CB 0.818 30.532 29.700 0.022 0.000 1.195 132 E HN -0.424 nan 8.360 nan 0.000 0.433 133 V N 5.052 124.993 119.914 0.045 0.000 2.622 133 V HA 0.239 4.359 4.120 0.000 0.000 0.296 133 V C 0.846 176.984 176.094 0.074 0.000 1.174 133 V CA -0.347 61.989 62.300 0.060 0.000 1.391 133 V CB -0.649 31.201 31.823 0.046 0.000 1.553 133 V HN 0.615 nan 8.190 nan 0.000 0.581 134 L N 0.000 121.281 121.223 0.096 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.889 54.840 0.082 0.000 0.813 134 L CB 0.000 42.112 42.059 0.089 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502