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 2zjr_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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.303 32.600 -0.495 0.000 1.302 2 I N 2.453 123.004 120.570 -0.031 0.000 2.460 2 I HA 0.835 5.005 4.170 0.000 0.000 0.298 2 I C -0.599 175.548 176.117 0.049 0.000 0.989 2 I CA -0.425 60.879 61.300 0.007 0.000 1.173 2 I CB 1.262 39.241 38.000 -0.036 0.000 1.338 2 I HN 0.851 nan 8.210 nan 0.000 0.456 3 M N 4.803 124.422 119.600 0.032 0.000 2.732 3 M HA 0.530 5.010 4.480 0.000 0.000 0.272 3 M C -3.088 173.201 176.300 -0.019 0.000 1.203 3 M CA -1.833 53.462 55.300 -0.008 0.000 0.841 3 M CB 1.841 34.449 32.600 0.014 0.000 1.685 3 M HN 0.000 nan 8.290 nan 0.000 0.492 4 P HA 0.130 nan 4.420 nan 0.000 0.258 4 P C -0.428 176.862 177.300 -0.017 0.000 1.187 4 P CA 0.996 64.078 63.100 -0.031 0.000 0.767 4 P CB 0.477 32.153 31.700 -0.041 0.000 0.770 5 Q N 0.357 120.150 119.800 -0.011 0.000 4.236 5 Q HA -0.113 4.227 4.340 0.000 0.000 0.216 5 Q C 0.199 176.199 176.000 -0.001 0.000 0.693 5 Q CA 1.000 56.800 55.803 -0.005 0.000 1.109 5 Q CB -1.968 26.769 28.738 -0.001 0.000 0.670 5 Q HN 0.412 nan 8.270 nan 0.000 1.144 6 S N 1.051 116.751 115.700 0.001 0.000 2.430 6 S HA 0.408 4.878 4.470 0.000 0.000 0.282 6 S C -0.214 174.384 174.600 -0.004 0.000 1.186 6 S CA -0.311 57.892 58.200 0.004 0.000 1.060 6 S CB 0.180 63.387 63.200 0.011 0.000 0.966 6 S HN 0.214 nan 8.310 nan 0.000 0.501 7 R N 4.747 125.245 120.500 -0.003 0.000 2.248 7 R HA 0.345 4.685 4.340 0.000 0.000 0.328 7 R C -0.236 176.058 176.300 -0.011 0.000 1.067 7 R CA -0.139 55.956 56.100 -0.009 0.000 0.924 7 R CB 0.414 30.710 30.300 -0.008 0.000 1.013 7 R HN 0.571 nan 8.270 nan 0.000 0.454 8 L N 2.050 123.262 121.223 -0.018 0.000 2.358 8 L HA 0.390 4.730 4.340 0.000 0.000 0.268 8 L C 0.027 176.880 176.870 -0.029 0.000 1.032 8 L CA -0.999 53.827 54.840 -0.023 0.000 0.805 8 L CB 1.323 43.363 42.059 -0.032 0.000 1.253 8 L HN 0.450 nan 8.230 nan 0.000 0.452 9 D N 0.028 120.408 120.400 -0.032 0.000 2.348 9 D HA 0.375 5.015 4.640 0.000 0.000 0.249 9 D C -0.503 175.766 176.300 -0.052 0.000 1.110 9 D CA -0.158 53.818 54.000 -0.040 0.000 0.967 9 D CB 1.743 42.522 40.800 -0.034 0.000 1.139 9 D HN 0.007 nan 8.370 nan 0.000 0.466 10 V N 0.968 120.844 119.914 -0.064 0.000 2.370 10 V HA 0.500 4.620 4.120 0.000 0.000 0.283 10 V C 0.555 176.599 176.094 -0.083 0.000 1.023 10 V CA -0.673 61.584 62.300 -0.072 0.000 0.857 10 V CB 1.333 33.109 31.823 -0.078 0.000 0.985 10 V HN 0.712 nan 8.190 nan 0.000 0.443 11 A N 3.674 126.464 122.820 -0.050 0.000 2.640 11 A HA 0.479 4.799 4.320 0.000 0.000 0.282 11 A C 0.250 177.877 177.584 0.072 0.000 1.357 11 A CA -0.158 51.881 52.037 0.003 0.000 0.946 11 A CB -0.627 18.377 19.000 0.008 0.000 1.065 11 A HN 0.904 nan 8.150 nan 0.000 0.541 12 D N -2.333 118.056 120.400 -0.018 0.000 2.592 12 D HA 0.235 4.875 4.640 0.000 0.000 0.263 12 D C -0.296 175.939 176.300 -0.108 0.000 1.132 12 D CA -0.733 53.293 54.000 0.044 0.000 0.996 12 D CB 0.080 40.905 40.800 0.042 0.000 1.442 12 D HN -0.017 nan 8.370 nan 0.000 0.486 13 N N -0.813 117.883 118.700 -0.006 0.000 2.322 13 N HA 0.016 4.756 4.740 0.000 0.000 0.216 13 N C 0.964 176.454 175.510 -0.033 0.000 1.144 13 N CA 0.191 53.204 53.050 -0.062 0.000 0.830 13 N CB 0.030 38.564 38.487 0.079 0.000 1.034 13 N HN 0.367 nan 8.380 nan 0.000 0.484 14 S N -0.829 114.854 115.700 -0.029 0.000 2.420 14 S HA -0.042 4.428 4.470 0.000 0.000 0.237 14 S C 1.726 176.308 174.600 -0.031 0.000 1.023 14 S CA 1.215 59.404 58.200 -0.019 0.000 0.991 14 S CB -0.719 62.470 63.200 -0.019 0.000 0.792 14 S HN 0.654 nan 8.310 nan 0.000 0.488 15 G N 0.369 109.136 108.800 -0.055 0.000 2.278 15 G HA2 0.039 3.999 3.960 0.000 0.000 0.210 15 G HA3 0.039 3.999 3.960 0.000 0.000 0.210 15 G C 0.143 175.010 174.900 -0.055 0.000 1.000 15 G CA -0.133 44.936 45.100 -0.051 0.000 0.635 15 G HN 1.388 nan 8.290 nan 0.000 0.495 16 A N 0.476 123.263 122.820 -0.055 0.000 2.289 16 A HA 0.794 5.114 4.320 0.000 0.000 0.298 16 A C 1.145 178.687 177.584 -0.070 0.000 1.208 16 A CA 0.445 52.451 52.037 -0.052 0.000 0.845 16 A CB 0.490 19.466 19.000 -0.040 0.000 1.125 16 A HN 0.399 nan 8.150 nan 0.000 0.517 17 R N 1.081 121.542 120.500 -0.066 0.000 2.057 17 R HA 0.083 4.423 4.340 0.000 0.000 0.224 17 R C 0.568 176.831 176.300 -0.061 0.000 1.136 17 R CA 1.061 57.116 56.100 -0.075 0.000 0.968 17 R CB 0.201 30.462 30.300 -0.065 0.000 0.863 17 R HN 0.834 nan 8.270 nan 0.000 0.433 18 E N 1.177 121.350 120.200 -0.045 0.000 2.248 18 E HA 0.353 4.703 4.350 0.000 0.000 0.267 18 E C -1.237 175.345 176.600 -0.031 0.000 0.877 18 E CA -0.616 55.762 56.400 -0.037 0.000 0.759 18 E CB 1.663 31.345 29.700 -0.029 0.000 1.182 18 E HN 0.158 nan 8.360 nan 0.000 0.418 19 I N 0.570 121.122 120.570 -0.030 0.000 2.785 19 I HA 0.538 4.708 4.170 0.000 0.000 0.302 19 I C -0.788 175.316 176.117 -0.022 0.000 1.069 19 I CA -1.132 60.152 61.300 -0.026 0.000 1.045 19 I CB 2.137 40.121 38.000 -0.028 0.000 1.236 19 I HN 0.500 nan 8.210 nan 0.000 0.429 20 M N 5.443 125.032 119.600 -0.019 0.000 2.205 20 M HA 0.362 4.842 4.480 0.000 0.000 0.344 20 M C -0.722 175.568 176.300 -0.018 0.000 1.085 20 M CA -0.570 54.720 55.300 -0.016 0.000 1.001 20 M CB 1.324 33.916 32.600 -0.014 0.000 1.626 20 M HN 0.977 nan 8.290 nan 0.000 0.442 21 C N 6.442 125.732 119.300 -0.018 0.000 2.662 21 C HA 0.102 4.562 4.460 0.000 0.000 0.402 21 C C 1.531 176.508 174.990 -0.022 0.000 1.397 21 C CA -0.029 58.976 59.018 -0.022 0.000 1.575 21 C CB -1.502 26.224 27.740 -0.024 0.000 2.406 21 C HN 1.051 nan 8.230 nan 0.000 0.609 22 I N 3.656 124.212 120.570 -0.022 0.000 2.585 22 I HA 0.172 4.342 4.170 0.000 0.000 0.254 22 I C 1.387 177.488 176.117 -0.027 0.000 1.129 22 I CA 0.717 62.004 61.300 -0.022 0.000 1.455 22 I CB -0.134 37.855 38.000 -0.018 0.000 1.111 22 I HN 0.727 nan 8.210 nan 0.000 0.433 23 R N -0.924 119.558 120.500 -0.029 0.000 2.690 23 R HA 0.398 4.738 4.340 0.000 0.000 0.269 23 R C -1.745 174.531 176.300 -0.039 0.000 1.037 23 R CA -0.595 55.483 56.100 -0.036 0.000 0.877 23 R CB 2.226 32.508 30.300 -0.029 0.000 1.255 23 R HN -0.256 nan 8.270 nan 0.000 0.467 24 V N 4.565 124.449 119.914 -0.050 0.000 2.311 24 V HA 0.354 4.474 4.120 0.000 0.000 0.275 24 V C 0.361 176.434 176.094 -0.036 0.000 1.022 24 V CA -0.543 61.725 62.300 -0.053 0.000 0.830 24 V CB 1.128 32.899 31.823 -0.086 0.000 1.012 24 V HN 0.571 nan 8.190 nan 0.000 0.452 25 L N 3.419 124.631 121.223 -0.018 0.000 2.490 25 L HA 0.394 4.734 4.340 0.000 0.000 0.245 25 L C 0.731 177.605 176.870 0.007 0.000 1.185 25 L CA -0.213 54.626 54.840 -0.001 0.000 0.813 25 L CB 0.479 42.547 42.059 0.014 0.000 1.233 25 L HN 0.683 nan 8.230 nan 0.000 0.489 26 N N -0.733 117.978 118.700 0.019 0.000 3.044 26 N HA 0.069 4.809 4.740 0.000 0.000 0.254 26 N C -0.161 175.380 175.510 0.051 0.000 1.253 26 N CA -0.342 52.727 53.050 0.032 0.000 0.944 26 N CB 0.298 38.800 38.487 0.026 0.000 1.217 26 N HN 0.555 nan 8.380 nan 0.000 0.498 27 S N 0.848 116.592 115.700 0.073 0.000 3.337 27 S HA -0.218 4.252 4.470 0.000 0.000 0.176 27 S C 1.165 175.833 174.600 0.113 0.000 0.401 27 S CA 0.401 58.676 58.200 0.125 0.000 1.377 27 S CB -1.650 61.653 63.200 0.171 0.000 0.712 27 S HN 0.635 nan 8.310 nan 0.000 0.262 28 G N 0.770 109.609 108.800 0.066 0.000 3.356 28 G HA2 0.231 4.191 3.960 0.000 0.000 0.239 28 G HA3 0.231 4.191 3.960 0.000 0.000 0.239 28 G C 0.170 175.059 174.900 -0.018 0.000 1.252 28 G CA -0.541 44.575 45.100 0.027 0.000 1.611 28 G HN 0.871 nan 8.290 nan 0.000 0.580 29 I N 0.912 121.443 120.570 -0.064 0.000 2.598 29 I HA 0.504 4.674 4.170 0.000 0.000 0.284 29 I C 0.596 176.612 176.117 -0.168 0.000 1.140 29 I CA 0.627 61.804 61.300 -0.205 0.000 1.420 29 I CB 0.332 37.978 38.000 -0.589 0.000 1.387 29 I HN 0.223 nan 8.210 nan 0.000 0.553 30 G N 3.629 112.352 108.800 -0.127 0.000 2.325 30 G HA2 0.459 4.419 3.960 0.000 0.000 0.297 30 G HA3 0.459 4.419 3.960 0.000 0.000 0.297 30 G C -0.210 174.653 174.900 -0.063 0.000 1.448 30 G CA -0.159 44.887 45.100 -0.091 0.000 0.838 30 G HN 1.249 nan 8.290 nan 0.000 0.579 31 G N 0.198 108.968 108.800 -0.049 0.000 2.629 31 G HA2 -0.330 3.630 3.960 0.000 0.000 0.313 31 G HA3 -0.330 3.630 3.960 0.000 0.000 0.313 31 G C 1.163 176.041 174.900 -0.037 0.000 1.217 31 G CA 1.603 46.681 45.100 -0.036 0.000 0.994 31 G HN 0.939 nan 8.290 nan 0.000 0.549 32 K N 0.556 120.938 120.400 -0.031 0.000 2.260 32 K HA 0.356 4.676 4.320 0.000 0.000 0.191 32 K C 2.075 178.653 176.600 -0.036 0.000 1.076 32 K CA 0.469 56.739 56.287 -0.028 0.000 1.077 32 K CB -0.871 31.617 32.500 -0.020 0.000 1.423 32 K HN 0.693 nan 8.250 nan 0.000 0.462 33 G N 0.891 109.672 108.800 -0.030 0.000 2.481 33 G HA2 0.176 4.136 3.960 0.000 0.000 0.251 33 G HA3 0.176 4.136 3.960 0.000 0.000 0.251 33 G C -0.267 174.606 174.900 -0.046 0.000 1.492 33 G CA -0.554 44.525 45.100 -0.034 0.000 1.060 33 G HN 0.187 nan 8.290 nan 0.000 0.553 34 L N 0.780 121.981 121.223 -0.037 0.000 2.426 34 L HA 0.259 4.599 4.340 0.000 0.000 0.271 34 L C 1.454 178.310 176.870 -0.023 0.000 1.169 34 L CA -0.446 54.371 54.840 -0.037 0.000 0.836 34 L CB 0.992 43.046 42.059 -0.008 0.000 1.112 34 L HN 0.718 nan 8.230 nan 0.000 0.465 35 T N -1.202 113.339 114.554 -0.022 0.000 2.816 35 T HA 0.333 4.683 4.350 0.000 0.000 0.282 35 T C 0.166 174.865 174.700 -0.001 0.000 0.993 35 T CA -0.680 61.413 62.100 -0.012 0.000 0.994 35 T CB 1.378 70.239 68.868 -0.013 0.000 1.025 35 T HN 0.667 nan 8.240 nan 0.000 0.529 36 T N -1.189 113.365 114.554 0.001 0.000 2.829 36 T HA 0.578 4.928 4.350 0.000 0.000 0.282 36 T C 0.878 175.582 174.700 0.007 0.000 0.990 36 T CA -0.213 61.889 62.100 0.004 0.000 1.028 36 T CB 0.327 69.196 68.868 0.002 0.000 0.951 36 T HN 1.289 nan 8.240 nan 0.000 0.460 37 G N 1.769 110.574 108.800 0.009 0.000 2.942 37 G HA2 0.208 4.168 3.960 0.000 0.000 0.290 37 G HA3 0.208 4.168 3.960 0.000 0.000 0.290 37 G C 0.628 175.533 174.900 0.010 0.000 0.295 37 G CA -0.243 44.863 45.100 0.010 0.000 1.201 37 G HN 1.379 nan 8.290 nan 0.000 0.204 38 G N 1.632 110.440 108.800 0.014 0.000 3.515 38 G HA2 0.714 4.674 3.960 0.000 0.000 0.288 38 G HA3 0.714 4.674 3.960 0.000 0.000 0.288 38 G C 0.665 175.572 174.900 0.011 0.000 1.012 38 G CA 0.616 45.724 45.100 0.014 0.000 1.689 38 G HN 2.032 nan 8.290 nan 0.000 0.572 39 G N -0.497 108.307 108.800 0.006 0.000 2.570 39 G HA2 0.350 4.310 3.960 0.000 0.000 0.686 39 G HA3 0.350 4.310 3.960 0.000 0.000 0.686 39 G C 0.558 175.456 174.900 -0.004 0.000 1.257 39 G CA -0.200 44.901 45.100 0.002 0.000 0.846 39 G HN 1.088 nan 8.290 nan 0.000 0.627 40 G N -0.535 108.260 108.800 -0.008 0.000 3.159 40 G HA2 0.425 4.385 3.960 0.000 0.000 0.232 40 G HA3 0.425 4.385 3.960 0.000 0.000 0.232 40 G C 0.697 175.583 174.900 -0.023 0.000 1.116 40 G CA 0.966 46.058 45.100 -0.014 0.000 0.767 40 G HN 1.025 nan 8.290 nan 0.000 0.547 41 N N -0.088 118.597 118.700 -0.024 0.000 2.123 41 N HA 0.310 5.050 4.740 0.000 0.000 0.202 41 N C -0.352 175.128 175.510 -0.049 0.000 1.383 41 N CA -0.622 52.405 53.050 -0.038 0.000 0.990 41 N CB 0.266 38.734 38.487 -0.031 0.000 1.258 41 N HN -0.046 nan 8.380 nan 0.000 0.335 42 K N 0.806 121.176 120.400 -0.051 0.000 6.826 42 K HA -0.165 4.155 4.320 0.000 0.000 0.788 42 K C -0.073 176.449 176.600 -0.130 0.000 2.287 42 K CA 0.350 56.605 56.287 -0.054 0.000 1.704 42 K CB -0.120 32.365 32.500 -0.024 0.000 2.053 42 K HN 0.757 nan 8.250 nan 0.000 0.296 43 R N 2.159 122.522 120.500 -0.229 0.000 2.335 43 R HA 0.155 4.495 4.340 0.000 0.000 0.210 43 R C -0.165 175.742 176.300 -0.656 0.000 0.892 43 R CA 0.057 55.872 56.100 -0.475 0.000 1.048 43 R CB 0.282 30.169 30.300 -0.688 0.000 1.067 43 R HN 0.344 nan 8.270 nan 0.000 0.524 44 Y N 0.766 120.983 120.300 -0.138 0.000 2.425 44 Y HA 0.630 5.180 4.550 0.000 0.000 0.344 44 Y C -0.333 175.269 175.900 -0.495 0.000 0.969 44 Y CA -1.800 56.135 58.100 -0.274 0.000 1.052 44 Y CB 2.042 40.344 38.460 -0.263 0.000 1.215 44 Y HN 0.043 nan 8.280 nan 0.000 0.451 45 A N 3.836 126.492 122.820 -0.274 0.000 2.292 45 A HA 0.662 4.982 4.320 0.000 0.000 0.319 45 A C -0.899 176.441 177.584 -0.406 0.000 1.206 45 A CA -0.567 51.280 52.037 -0.317 0.000 0.835 45 A CB 0.245 19.162 19.000 -0.138 0.000 1.164 45 A HN 0.789 nan 8.150 nan 0.000 0.505 46 H N 1.091 120.163 119.070 0.004 0.000 2.616 46 H HA 0.307 4.863 4.556 0.000 0.000 0.353 46 H C -0.025 175.298 175.328 -0.010 0.000 1.170 46 H CA -0.896 55.147 56.048 -0.008 0.000 1.212 46 H CB 1.511 31.278 29.762 0.008 0.000 1.653 46 H HN 0.384 nan 8.280 nan 0.000 0.537 47 V N 1.708 121.698 119.914 0.127 0.000 2.717 47 V HA -0.061 4.059 4.120 0.000 0.000 0.302 47 V C 1.377 177.486 176.094 0.024 0.000 1.097 47 V CA 2.403 64.726 62.300 0.039 0.000 1.262 47 V CB -0.052 31.814 31.823 0.073 0.000 0.846 47 V HN 1.211 nan 8.190 nan 0.000 0.485 48 G N 4.043 112.796 108.800 -0.078 0.000 2.238 48 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 48 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 48 G C -0.013 174.861 174.900 -0.043 0.000 0.996 48 G CA 0.052 45.097 45.100 -0.092 0.000 0.632 48 G HN 0.653 nan 8.290 nan 0.000 0.503 49 D N 0.618 121.012 120.400 -0.011 0.000 2.283 49 D HA 0.588 5.228 4.640 0.000 0.000 0.248 49 D C 0.787 177.075 176.300 -0.019 0.000 1.072 49 D CA -0.004 54.011 54.000 0.024 0.000 0.929 49 D CB 1.339 42.143 40.800 0.008 0.000 1.182 49 D HN 0.325 nan 8.370 nan 0.000 0.433 50 I N 1.833 122.428 120.570 0.041 0.000 2.498 50 I HA 0.418 4.588 4.170 0.000 0.000 0.301 50 I C 0.394 176.517 176.117 0.009 0.000 0.984 50 I CA -0.750 60.572 61.300 0.037 0.000 1.204 50 I CB 1.202 39.268 38.000 0.110 0.000 1.362 50 I HN 0.205 nan 8.210 nan 0.000 0.471 51 I N 2.152 122.719 120.570 -0.006 0.000 3.074 51 I HA 0.631 4.801 4.170 0.000 0.000 0.310 51 I C -1.094 175.018 176.117 -0.009 0.000 1.153 51 I CA -1.028 60.263 61.300 -0.016 0.000 0.993 51 I CB 2.105 40.086 38.000 -0.031 0.000 1.237 51 I HN 0.102 nan 8.210 nan 0.000 0.443 52 V N 2.328 122.234 119.914 -0.012 0.000 2.532 52 V HA 0.898 5.018 4.120 0.000 0.000 0.295 52 V C 0.312 176.397 176.094 -0.015 0.000 1.041 52 V CA -0.156 62.138 62.300 -0.009 0.000 0.926 52 V CB 1.162 32.979 31.823 -0.009 0.000 0.992 52 V HN 1.016 nan 8.190 nan 0.000 0.457 53 A N 2.828 125.640 122.820 -0.014 0.000 2.587 53 A HA 0.819 5.139 4.320 0.000 0.000 0.293 53 A C -0.505 177.070 177.584 -0.014 0.000 1.087 53 A CA -0.429 51.599 52.037 -0.016 0.000 0.692 53 A CB 2.030 21.018 19.000 -0.020 0.000 1.291 53 A HN 0.787 nan 8.150 nan 0.000 0.407 54 S N -0.192 115.499 115.700 -0.015 0.000 2.687 54 S HA 0.650 5.120 4.470 0.000 0.000 0.283 54 S C -0.572 174.018 174.600 -0.016 0.000 1.170 54 S CA -0.376 57.816 58.200 -0.014 0.000 1.008 54 S CB 1.069 64.261 63.200 -0.013 0.000 1.026 54 S HN 1.086 nan 8.310 nan 0.000 0.541 55 V N 4.893 124.798 119.914 -0.015 0.000 2.370 55 V HA 0.402 4.522 4.120 0.000 0.000 0.279 55 V C 0.686 176.770 176.094 -0.017 0.000 1.029 55 V CA -0.513 61.776 62.300 -0.018 0.000 0.870 55 V CB 1.560 33.372 31.823 -0.018 0.000 0.984 55 V HN 0.899 nan 8.190 nan 0.000 0.451 56 K N 1.822 122.211 120.400 -0.019 0.000 2.308 56 K HA 0.256 4.576 4.320 0.000 0.000 0.197 56 K C -0.252 176.337 176.600 -0.018 0.000 1.049 56 K CA 0.503 56.780 56.287 -0.017 0.000 0.991 56 K CB 0.431 32.922 32.500 -0.016 0.000 0.836 56 K HN 0.646 nan 8.250 nan 0.000 0.500 57 D N -0.333 120.053 120.400 -0.022 0.000 2.861 57 D HA 0.327 4.967 4.640 0.000 0.000 0.216 57 D C -1.328 174.954 176.300 -0.030 0.000 1.323 57 D CA -0.255 53.731 54.000 -0.024 0.000 0.917 57 D CB 1.990 42.776 40.800 -0.024 0.000 1.582 57 D HN -0.011 nan 8.370 nan 0.000 0.576 58 A N 0.766 123.569 122.820 -0.028 0.000 2.386 58 A HA 0.900 5.220 4.320 0.000 0.000 0.308 58 A C -0.244 177.319 177.584 -0.034 0.000 1.128 58 A CA -0.585 51.432 52.037 -0.034 0.000 0.789 58 A CB 1.489 20.472 19.000 -0.029 0.000 1.325 58 A HN 0.566 nan 8.150 nan 0.000 0.437 59 A N 0.747 123.543 122.820 -0.041 0.000 2.332 59 A HA 0.645 4.965 4.320 0.000 0.000 0.258 59 A C -2.520 175.048 177.584 -0.027 0.000 1.087 59 A CA -1.225 50.790 52.037 -0.037 0.000 0.802 59 A CB -0.656 18.315 19.000 -0.048 0.000 1.042 59 A HN 0.517 nan 8.150 nan 0.000 0.489 60 P HA 0.441 nan 4.420 nan 0.000 0.281 60 P C -0.926 176.366 177.300 -0.014 0.000 1.286 60 P CA 0.001 63.092 63.100 -0.015 0.000 0.772 60 P CB 0.337 32.030 31.700 -0.013 0.000 0.862 61 R N 1.727 122.220 120.500 -0.012 0.000 1.609 61 R HA 0.191 4.531 4.340 0.000 0.000 0.404 61 R C -0.112 176.181 176.300 -0.012 0.000 1.220 61 R CA 0.531 56.625 56.100 -0.009 0.000 0.839 61 R CB -1.879 28.417 30.300 -0.007 0.000 2.757 61 R HN 0.927 nan 8.270 nan 0.000 0.495 62 G N 0.099 108.893 108.800 -0.010 0.000 2.384 62 G HA2 0.506 4.466 3.960 0.000 0.000 0.300 62 G HA3 0.506 4.466 3.960 0.000 0.000 0.300 62 G C 0.357 175.251 174.900 -0.009 0.000 1.582 62 G CA -0.203 44.890 45.100 -0.012 0.000 0.875 62 G HN 0.587 nan 8.290 nan 0.000 0.628 63 A N -0.082 122.735 122.820 -0.006 0.000 1.917 63 A HA 0.222 4.542 4.320 0.000 0.000 0.219 63 A C 1.369 178.949 177.584 -0.007 0.000 1.182 63 A CA 2.163 54.198 52.037 -0.004 0.000 0.633 63 A CB -0.407 18.593 19.000 -0.000 0.000 0.819 63 A HN 1.417 nan 8.150 nan 0.000 0.448 64 V N 0.324 120.231 119.914 -0.011 0.000 2.509 64 V HA 0.427 4.547 4.120 0.000 0.000 0.284 64 V C -0.122 175.962 176.094 -0.016 0.000 1.047 64 V CA -0.380 61.912 62.300 -0.013 0.000 0.952 64 V CB 1.398 33.212 31.823 -0.016 0.000 0.988 64 V HN 0.454 nan 8.190 nan 0.000 0.469 65 K N 2.310 122.701 120.400 -0.014 0.000 2.352 65 K HA 0.786 5.106 4.320 0.000 0.000 0.240 65 K C -0.251 176.341 176.600 -0.015 0.000 1.017 65 K CA -0.490 55.789 56.287 -0.014 0.000 0.851 65 K CB 1.510 34.004 32.500 -0.011 0.000 1.261 65 K HN 0.783 nan 8.250 nan 0.000 0.451 66 A N 0.790 123.602 122.820 -0.015 0.000 2.545 66 A HA 0.416 4.736 4.320 0.000 0.000 0.253 66 A C 1.132 178.708 177.584 -0.012 0.000 1.074 66 A CA 1.305 53.334 52.037 -0.014 0.000 0.760 66 A CB -1.395 17.597 19.000 -0.013 0.000 1.005 66 A HN 0.899 nan 8.150 nan 0.000 0.506 67 G N 2.239 111.032 108.800 -0.012 0.000 2.259 67 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 67 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 67 G C 0.040 174.934 174.900 -0.010 0.000 1.001 67 G CA 0.107 45.201 45.100 -0.010 0.000 0.627 67 G HN 0.765 nan 8.290 nan 0.000 0.501 68 D N 0.653 121.047 120.400 -0.010 0.000 2.472 68 D HA 0.342 4.982 4.640 0.000 0.000 0.237 68 D C 0.386 176.681 176.300 -0.009 0.000 1.141 68 D CA 0.388 54.383 54.000 -0.009 0.000 0.875 68 D CB 1.782 42.577 40.800 -0.009 0.000 1.192 68 D HN 0.142 nan 8.370 nan 0.000 0.450 69 V N 3.489 123.398 119.914 -0.007 0.000 2.333 69 V HA 0.219 4.339 4.120 0.000 0.000 0.274 69 V C 0.504 176.595 176.094 -0.006 0.000 1.028 69 V CA -0.302 61.993 62.300 -0.007 0.000 0.851 69 V CB 1.522 33.341 31.823 -0.007 0.000 1.000 69 V HN 0.243 nan 8.190 nan 0.000 0.456 70 V N 5.870 125.780 119.914 -0.007 0.000 3.182 70 V HA 0.638 4.758 4.120 0.000 0.000 0.311 70 V C -0.481 175.612 176.094 -0.002 0.000 1.221 70 V CA -0.922 61.375 62.300 -0.004 0.000 1.060 70 V CB 2.741 34.561 31.823 -0.005 0.000 1.164 70 V HN 0.774 nan 8.190 nan 0.000 0.466 71 K N 1.180 121.583 120.400 0.005 0.000 2.323 71 K HA 0.785 5.105 4.320 0.000 0.000 0.259 71 K C -0.973 175.633 176.600 0.009 0.000 0.947 71 K CA -0.340 55.953 56.287 0.011 0.000 0.819 71 K CB 1.765 34.279 32.500 0.024 0.000 1.109 71 K HN 0.819 nan 8.250 nan 0.000 0.429 72 A N 1.950 124.768 122.820 -0.003 0.000 2.423 72 A HA 0.649 4.969 4.320 0.000 0.000 0.304 72 A C -1.384 176.175 177.584 -0.041 0.000 1.104 72 A CA -0.722 51.303 52.037 -0.021 0.000 0.757 72 A CB 1.926 20.905 19.000 -0.035 0.000 1.313 72 A HN 0.451 nan 8.150 nan 0.000 0.423 73 V N 2.359 122.218 119.914 -0.093 0.000 2.349 73 V HA 0.451 4.571 4.120 0.000 0.000 0.284 73 V C -0.428 175.532 176.094 -0.224 0.000 1.014 73 V CA -0.528 61.654 62.300 -0.197 0.000 0.826 73 V CB 1.033 32.601 31.823 -0.424 0.000 1.009 73 V HN 0.814 nan 8.190 nan 0.000 0.431 74 V N 7.883 127.696 119.914 -0.168 0.000 2.611 74 V HA -0.066 4.054 4.120 0.000 0.000 0.296 74 V C 1.437 177.429 176.094 -0.169 0.000 1.006 74 V CA 1.534 63.751 62.300 -0.138 0.000 1.194 74 V CB 0.784 32.552 31.823 -0.091 0.000 0.871 74 V HN 1.039 nan 8.190 nan 0.000 0.470 75 V N 2.960 122.769 119.914 -0.175 0.000 3.379 75 V HA 0.367 4.487 4.120 0.000 0.000 0.249 75 V C 0.850 176.764 176.094 -0.300 0.000 1.184 75 V CA 0.227 62.400 62.300 -0.212 0.000 1.106 75 V CB 0.050 31.750 31.823 -0.206 0.000 0.826 75 V HN 0.728 nan 8.190 nan 0.000 0.465 76 R N 2.325 122.645 120.500 -0.300 0.000 2.468 76 R HA 0.517 4.857 4.340 0.000 0.000 0.302 76 R C -0.629 175.619 176.300 -0.088 0.000 1.041 76 R CA 0.126 55.965 56.100 -0.434 0.000 0.899 76 R CB 1.713 31.634 30.300 -0.631 0.000 1.167 76 R HN 0.572 nan 8.270 nan 0.000 0.483 77 T N -1.596 113.011 114.554 0.089 0.000 2.875 77 T HA 0.150 4.500 4.350 0.000 0.000 0.284 77 T C 0.993 175.841 174.700 0.246 0.000 0.995 77 T CA -0.661 61.530 62.100 0.152 0.000 1.060 77 T CB 1.935 70.918 68.868 0.191 0.000 0.967 77 T HN 0.227 nan 8.240 nan 0.000 0.476 78 S N 0.512 116.321 115.700 0.182 0.000 2.603 78 S HA 0.034 4.504 4.470 0.000 0.000 0.229 78 S C 0.510 175.204 174.600 0.157 0.000 0.972 78 S CA 0.109 58.406 58.200 0.161 0.000 0.935 78 S CB -0.795 62.469 63.200 0.107 0.000 0.769 78 S HN 0.822 nan 8.310 nan 0.000 0.536 79 H N 0.617 119.732 119.070 0.075 0.000 2.505 79 H HA 0.611 5.167 4.556 0.000 0.000 0.355 79 H C 0.045 175.403 175.328 0.050 0.000 1.179 79 H CA -0.074 56.002 56.048 0.047 0.000 1.343 79 H CB 0.833 30.629 29.762 0.057 0.000 1.501 79 H HN 0.159 nan 8.280 nan 0.000 0.569 80 A N 4.450 127.132 122.820 -0.230 0.000 2.331 80 A HA 0.420 4.740 4.320 0.000 0.000 0.283 80 A C -0.243 177.352 177.584 0.017 0.000 1.142 80 A CA -0.529 51.440 52.037 -0.114 0.000 0.812 80 A CB -0.317 18.568 19.000 -0.192 0.000 1.074 80 A HN 0.768 nan 8.150 nan 0.000 0.497 81 I N 0.086 120.686 120.570 0.049 0.000 2.525 81 I HA 0.655 4.825 4.170 0.000 0.000 0.301 81 I C -0.356 175.769 176.117 0.012 0.000 0.992 81 I CA -0.789 60.550 61.300 0.066 0.000 1.162 81 I CB 1.749 39.809 38.000 0.100 0.000 1.332 81 I HN 0.539 nan 8.210 nan 0.000 0.458 82 K N 6.298 126.699 120.400 0.003 0.000 2.464 82 K HA 0.441 4.761 4.320 0.000 0.000 0.252 82 K C -0.625 175.973 176.600 -0.003 0.000 1.000 82 K CA -0.664 55.616 56.287 -0.011 0.000 0.951 82 K CB 0.930 33.418 32.500 -0.020 0.000 1.183 82 K HN 0.669 nan 8.250 nan 0.000 0.445 83 R N 1.156 121.656 120.500 -0.000 0.000 2.734 83 R HA 0.036 4.376 4.340 0.000 0.000 0.266 83 R C 1.196 177.496 176.300 0.000 0.000 1.044 83 R CA 0.244 56.347 56.100 0.006 0.000 1.128 83 R CB 0.539 30.843 30.300 0.007 0.000 1.010 83 R HN 0.711 nan 8.270 nan 0.000 0.461 84 A N 2.370 125.193 122.820 0.004 0.000 2.024 84 A HA -0.208 4.112 4.320 0.000 0.000 0.220 84 A C 1.619 179.202 177.584 -0.001 0.000 1.164 84 A CA 1.916 53.954 52.037 0.001 0.000 0.643 84 A CB -0.519 18.484 19.000 0.005 0.000 0.806 84 A HN 0.948 nan 8.150 nan 0.000 0.451 85 D N -1.616 118.783 120.400 -0.002 0.000 2.263 85 D HA 0.048 4.688 4.640 0.000 0.000 0.208 85 D C 1.248 177.544 176.300 -0.007 0.000 0.971 85 D CA 1.420 55.418 54.000 -0.004 0.000 0.867 85 D CB -0.416 40.382 40.800 -0.004 0.000 0.929 85 D HN 0.899 nan 8.370 nan 0.000 0.492 86 G N 0.485 109.279 108.800 -0.010 0.000 2.175 86 G HA2 -0.213 3.747 3.960 0.000 0.000 0.182 86 G HA3 -0.213 3.747 3.960 0.000 0.000 0.182 86 G C 0.281 175.170 174.900 -0.019 0.000 1.003 86 G CA 0.305 45.396 45.100 -0.014 0.000 0.666 86 G HN 0.754 nan 8.290 nan 0.000 0.506 87 S N -0.587 115.102 115.700 -0.020 0.000 2.669 87 S HA 0.807 5.277 4.470 0.000 0.000 0.270 87 S C -0.119 174.460 174.600 -0.034 0.000 1.225 87 S CA 0.425 58.608 58.200 -0.028 0.000 0.991 87 S CB 2.357 65.541 63.200 -0.026 0.000 0.987 87 S HN 0.591 nan 8.310 nan 0.000 0.552 88 T N 1.262 115.786 114.554 -0.049 0.000 2.928 88 T HA 0.553 4.903 4.350 0.000 0.000 0.296 88 T C -0.701 173.944 174.700 -0.093 0.000 1.000 88 T CA -0.514 61.548 62.100 -0.062 0.000 0.989 88 T CB 0.438 69.265 68.868 -0.068 0.000 1.005 88 T HN 0.622 nan 8.240 nan 0.000 0.442 89 I N 3.679 124.187 120.570 -0.103 0.000 2.562 89 I HA 0.735 4.905 4.170 0.000 0.000 0.301 89 I C -0.076 175.909 176.117 -0.220 0.000 1.003 89 I CA -1.196 59.979 61.300 -0.208 0.000 1.127 89 I CB 1.779 39.642 38.000 -0.227 0.000 1.304 89 I HN 0.512 nan 8.210 nan 0.000 0.446 90 R N 3.791 124.074 120.500 -0.362 0.000 2.603 90 R HA 0.462 4.802 4.340 0.000 0.000 0.280 90 R C -2.047 174.078 176.300 -0.290 0.000 1.185 90 R CA -0.656 55.313 56.100 -0.217 0.000 1.039 90 R CB 0.545 30.787 30.300 -0.097 0.000 1.247 90 R HN 0.301 nan 8.270 nan 0.000 0.413 91 F N 1.472 121.431 119.950 0.014 0.000 2.375 91 F HA 0.244 4.771 4.527 0.000 0.000 0.333 91 F C 1.203 177.011 175.800 0.013 0.000 1.104 91 F CA -0.574 57.434 58.000 0.013 0.000 1.149 91 F CB 0.892 39.902 39.000 0.017 0.000 1.190 91 F HN 0.543 nan 8.300 nan 0.000 0.533 92 D N 0.522 121.024 120.400 0.170 0.000 2.351 92 D HA -0.029 4.611 4.640 0.000 0.000 0.216 92 D C 0.122 176.480 176.300 0.097 0.000 0.968 92 D CA 1.301 55.361 54.000 0.100 0.000 0.899 92 D CB 0.080 40.922 40.800 0.070 0.000 0.907 92 D HN 0.384 nan 8.370 nan 0.000 0.514 93 R N -0.166 120.407 120.500 0.122 0.000 2.604 93 R HA 0.294 4.634 4.340 0.000 0.000 0.270 93 R C -1.008 175.329 176.300 0.061 0.000 1.052 93 R CA -0.781 55.364 56.100 0.075 0.000 0.902 93 R CB 1.513 31.842 30.300 0.049 0.000 1.233 93 R HN -0.087 nan 8.270 nan 0.000 0.455 94 N N 1.009 119.732 118.700 0.038 0.000 2.529 94 N HA 0.549 5.289 4.740 0.000 0.000 0.278 94 N C -0.921 174.576 175.510 -0.022 0.000 1.146 94 N CA -0.067 52.990 53.050 0.012 0.000 0.980 94 N CB 1.834 40.329 38.487 0.012 0.000 1.124 94 N HN 0.604 nan 8.380 nan 0.000 0.458 95 A N 0.122 122.907 122.820 -0.058 0.000 2.589 95 A HA 0.764 5.084 4.320 0.000 0.000 0.296 95 A C -1.406 176.124 177.584 -0.090 0.000 1.062 95 A CA -0.622 51.374 52.037 -0.069 0.000 0.686 95 A CB 1.379 20.334 19.000 -0.075 0.000 1.282 95 A HN 0.731 nan 8.150 nan 0.000 0.404 96 A N 0.223 122.997 122.820 -0.077 0.000 2.486 96 A HA 0.863 5.183 4.320 0.000 0.000 0.289 96 A C -1.278 176.264 177.584 -0.071 0.000 1.176 96 A CA -0.599 51.387 52.037 -0.085 0.000 0.757 96 A CB 1.442 20.398 19.000 -0.074 0.000 1.337 96 A HN 1.558 nan 8.150 nan 0.000 0.423 97 V N 1.716 121.586 119.914 -0.074 0.000 2.350 97 V HA 0.283 4.403 4.120 0.000 0.000 0.285 97 V C -0.098 175.977 176.094 -0.033 0.000 1.014 97 V CA -0.179 62.093 62.300 -0.047 0.000 0.831 97 V CB 0.904 32.698 31.823 -0.049 0.000 1.000 97 V HN 0.707 nan 8.190 nan 0.000 0.433 98 I N 6.381 126.939 120.570 -0.020 0.000 2.813 98 I HA 0.202 4.372 4.170 0.000 0.000 0.287 98 I C 0.357 176.482 176.117 0.013 0.000 1.196 98 I CA 0.762 62.057 61.300 -0.008 0.000 1.421 98 I CB 0.412 38.406 38.000 -0.010 0.000 1.365 98 I HN 0.651 nan 8.210 nan 0.000 0.591 99 I N 1.985 122.570 120.570 0.025 0.000 3.509 99 I HA 0.616 4.786 4.170 0.000 0.000 0.311 99 I C -1.252 174.889 176.117 0.042 0.000 1.178 99 I CA -1.051 60.278 61.300 0.048 0.000 0.963 99 I CB 2.137 40.190 38.000 0.088 0.000 1.352 99 I HN 0.591 nan 8.210 nan 0.000 0.482 100 N N -0.404 118.325 118.700 0.048 0.000 2.545 100 N HA 0.327 5.067 4.740 0.000 0.000 0.289 100 N C -0.489 175.043 175.510 0.036 0.000 1.279 100 N CA -0.876 52.194 53.050 0.033 0.000 0.824 100 N CB 0.361 38.863 38.487 0.025 0.000 1.395 100 N HN 0.580 nan 8.380 nan 0.000 0.526 101 N N -0.343 118.371 118.700 0.023 0.000 2.724 101 N HA -0.076 4.664 4.740 0.000 0.000 0.198 101 N C -0.127 175.388 175.510 0.009 0.000 1.301 101 N CA 0.569 53.630 53.050 0.018 0.000 0.942 101 N CB 0.021 38.514 38.487 0.010 0.000 1.033 101 N HN 0.527 nan 8.380 nan 0.000 0.447 102 Q N -1.593 118.214 119.800 0.012 0.000 2.245 102 Q HA 0.197 4.537 4.340 0.000 0.000 0.236 102 Q C 1.126 177.121 176.000 -0.009 0.000 0.842 102 Q CA 0.292 56.092 55.803 -0.005 0.000 0.945 102 Q CB 0.544 29.281 28.738 -0.002 0.000 1.122 102 Q HN 0.274 nan 8.270 nan 0.000 0.506 103 G N 1.698 110.521 108.800 0.038 0.000 2.132 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 103 G C -0.368 174.615 174.900 0.138 0.000 0.989 103 G CA 0.117 45.279 45.100 0.103 0.000 0.676 103 G HN 0.306 nan 8.290 nan 0.000 0.522 104 E N 1.395 121.646 120.200 0.085 0.000 2.204 104 E HA 0.466 4.816 4.350 0.000 0.000 0.276 104 E C -2.180 174.465 176.600 0.075 0.000 0.974 104 E CA -2.107 54.339 56.400 0.078 0.000 0.815 104 E CB 1.851 31.578 29.700 0.044 0.000 1.119 104 E HN 0.184 nan 8.360 nan 0.000 0.393 105 P HA -0.015 nan 4.420 nan 0.000 0.269 105 P C -0.100 177.225 177.300 0.042 0.000 1.215 105 P CA 0.098 63.231 63.100 0.055 0.000 0.780 105 P CB 0.939 32.672 31.700 0.055 0.000 0.898 106 R N 1.014 121.533 120.500 0.033 0.000 2.200 106 R HA 0.101 4.441 4.340 0.000 0.000 0.208 106 R C 1.419 177.736 176.300 0.028 0.000 1.033 106 R CA 0.469 56.584 56.100 0.026 0.000 1.000 106 R CB -0.173 30.137 30.300 0.016 0.000 0.906 106 R HN 0.580 nan 8.270 nan 0.000 0.462 107 G N -0.219 108.602 108.800 0.036 0.000 2.537 107 G HA2 0.107 4.067 3.960 0.000 0.000 0.273 107 G HA3 0.107 4.067 3.960 0.000 0.000 0.273 107 G C 0.827 175.762 174.900 0.059 0.000 1.189 107 G CA -0.305 44.825 45.100 0.050 0.000 0.881 107 G HN 0.156 nan 8.290 nan 0.000 0.535 108 T N -2.724 111.872 114.554 0.070 0.000 3.081 108 T HA 0.178 4.528 4.350 0.000 0.000 0.255 108 T C 0.836 175.577 174.700 0.068 0.000 1.113 108 T CA 0.237 62.373 62.100 0.060 0.000 1.082 108 T CB -0.166 68.734 68.868 0.053 0.000 0.939 108 T HN 0.796 nan 8.240 nan 0.000 0.506 109 R N -0.411 120.158 120.500 0.115 0.000 2.663 109 R HA 0.650 4.990 4.340 0.000 0.000 0.267 109 R C -2.113 174.311 176.300 0.207 0.000 1.038 109 R CA -1.025 55.136 56.100 0.102 0.000 0.886 109 R CB 1.315 31.625 30.300 0.018 0.000 1.249 109 R HN -0.005 nan 8.270 nan 0.000 0.463 110 V N 1.605 121.584 119.914 0.107 0.000 2.532 110 V HA 0.544 4.664 4.120 0.000 0.000 0.295 110 V C -0.753 175.424 176.094 0.138 0.000 1.041 110 V CA -0.616 61.791 62.300 0.178 0.000 0.926 110 V CB 1.057 32.918 31.823 0.063 0.000 0.992 110 V HN 0.501 nan 8.190 nan 0.000 0.457 111 F N 1.936 121.869 119.950 -0.028 0.000 2.469 111 F HA 0.831 5.358 4.527 0.000 0.000 0.332 111 F C 0.819 176.599 175.800 -0.034 0.000 1.103 111 F CA -0.003 57.982 58.000 -0.024 0.000 0.979 111 F CB 1.452 40.440 39.000 -0.019 0.000 1.137 111 F HN 0.935 nan 8.300 nan 0.000 0.463 112 G N 3.108 111.967 108.800 0.099 0.000 2.795 112 G HA2 -0.082 3.878 3.960 0.000 0.000 0.664 112 G HA3 -0.082 3.878 3.960 0.000 0.000 0.664 112 G C -3.076 171.832 174.900 0.014 0.000 1.381 112 G CA -1.294 43.840 45.100 0.057 0.000 0.853 112 G HN 0.531 nan 8.290 nan 0.000 0.545 113 P HA 0.526 nan 4.420 nan 0.000 0.274 113 P C 0.045 177.286 177.300 -0.099 0.000 1.246 113 P CA 0.284 63.401 63.100 0.027 0.000 0.795 113 P CB 1.515 33.314 31.700 0.165 0.000 1.006 114 V N -2.563 117.308 119.914 -0.071 0.000 2.656 114 V HA 0.770 4.890 4.120 0.000 0.000 0.307 114 V C -0.090 175.965 176.094 -0.066 0.000 1.051 114 V CA -1.396 60.812 62.300 -0.155 0.000 0.893 114 V CB 1.106 32.875 31.823 -0.090 0.000 0.999 114 V HN 0.744 nan 8.190 nan 0.000 0.426 115 A N 4.070 126.807 122.820 -0.138 0.000 2.567 115 A HA 0.227 4.547 4.320 0.000 0.000 0.240 115 A C 1.217 178.843 177.584 0.071 0.000 1.053 115 A CA 0.573 52.660 52.037 0.083 0.000 0.755 115 A CB -0.168 18.863 19.000 0.052 0.000 0.978 115 A HN 1.166 nan 8.150 nan 0.000 0.507 116 R N 1.316 121.885 120.500 0.115 0.000 2.339 116 R HA -0.067 4.273 4.340 0.000 0.000 0.199 116 R C 1.398 177.741 176.300 0.071 0.000 1.018 116 R CA 1.231 57.379 56.100 0.080 0.000 1.036 116 R CB -0.030 30.318 30.300 0.080 0.000 0.899 116 R HN 0.933 nan 8.270 nan 0.000 0.473 117 E N 0.406 120.650 120.200 0.073 0.000 2.204 117 E HA -0.150 4.200 4.350 0.000 0.000 0.194 117 E C 1.391 178.037 176.600 0.078 0.000 0.989 117 E CA 0.622 57.065 56.400 0.071 0.000 0.824 117 E CB 0.115 29.858 29.700 0.072 0.000 0.756 117 E HN 0.298 nan 8.360 nan 0.000 0.477 118 L N 0.697 121.950 121.223 0.050 0.000 2.353 118 L HA -0.152 4.188 4.340 0.000 0.000 0.220 118 L C 2.468 179.446 176.870 0.179 0.000 1.133 118 L CA 1.195 56.082 54.840 0.078 0.000 0.798 118 L CB -0.457 41.583 42.059 -0.033 0.000 0.922 118 L HN 0.056 nan 8.230 nan 0.000 0.445 119 R N -0.005 120.565 120.500 0.116 0.000 2.090 119 R HA -0.124 4.216 4.340 0.000 0.000 0.228 119 R C 1.558 177.918 176.300 0.101 0.000 1.110 119 R CA 1.575 57.737 56.100 0.104 0.000 0.973 119 R CB -0.134 30.208 30.300 0.070 0.000 0.869 119 R HN 0.436 nan 8.270 nan 0.000 0.440 120 D N 0.149 120.608 120.400 0.097 0.000 2.194 120 D HA -0.107 4.533 4.640 0.000 0.000 0.204 120 D C 1.479 177.842 176.300 0.104 0.000 0.964 120 D CA 0.444 54.493 54.000 0.081 0.000 0.846 120 D CB -0.161 40.681 40.800 0.070 0.000 0.962 120 D HN 0.081 nan 8.370 nan 0.000 0.490 121 R N 0.639 121.245 120.500 0.177 0.000 2.339 121 R HA 0.040 4.380 4.340 0.000 0.000 0.199 121 R C 0.431 176.824 176.300 0.156 0.000 1.018 121 R CA 0.021 56.275 56.100 0.255 0.000 1.036 121 R CB -0.286 30.308 30.300 0.490 0.000 0.899 121 R HN 0.090 nan 8.270 nan 0.000 0.473 122 R N -1.478 119.090 120.500 0.112 0.000 3.963 122 R HA -0.174 4.166 4.340 0.000 0.000 0.394 122 R C -0.433 175.844 176.300 -0.039 0.000 1.131 122 R CA 0.649 56.748 56.100 -0.000 0.000 1.059 122 R CB -2.680 27.565 30.300 -0.090 0.000 1.614 122 R HN 0.134 nan 8.270 nan 0.000 0.546 123 F N 1.214 121.171 119.950 0.012 0.000 2.727 123 F HA 0.112 4.639 4.527 0.000 0.000 0.349 123 F C 2.133 177.938 175.800 0.008 0.000 1.172 123 F CA -0.110 57.896 58.000 0.009 0.000 1.355 123 F CB -0.066 38.939 39.000 0.009 0.000 1.546 123 F HN -0.117 nan 8.300 nan 0.000 0.596 124 M N -0.276 119.394 119.600 0.116 0.000 2.113 124 M HA -0.289 4.191 4.480 0.000 0.000 0.255 124 M C 2.146 178.491 176.300 0.075 0.000 1.073 124 M CA 1.797 57.143 55.300 0.077 0.000 1.091 124 M CB -1.132 31.489 32.600 0.036 0.000 1.309 124 M HN 0.294 nan 8.290 nan 0.000 0.407 125 K N -0.115 120.328 120.400 0.072 0.000 2.063 125 K HA -0.119 4.201 4.320 0.000 0.000 0.208 125 K C 2.074 178.720 176.600 0.076 0.000 1.048 125 K CA 1.069 57.395 56.287 0.064 0.000 0.928 125 K CB -0.250 32.285 32.500 0.059 0.000 0.713 125 K HN 0.286 nan 8.250 nan 0.000 0.442 126 I N 0.960 121.598 120.570 0.115 0.000 2.179 126 I HA -0.224 3.946 4.170 0.000 0.000 0.242 126 I C 2.355 178.503 176.117 0.053 0.000 1.088 126 I CA 1.286 62.637 61.300 0.084 0.000 1.357 126 I CB -0.824 37.227 38.000 0.085 0.000 1.051 126 I HN -0.062 nan 8.210 nan 0.000 0.409 127 V N 0.357 120.310 119.914 0.066 0.000 2.490 127 V HA -0.242 3.878 4.120 0.000 0.000 0.250 127 V C 2.626 178.739 176.094 0.031 0.000 1.061 127 V CA 1.656 63.983 62.300 0.045 0.000 1.064 127 V CB -0.652 31.204 31.823 0.056 0.000 0.670 127 V HN 0.357 nan 8.190 nan 0.000 0.461 128 S N 0.387 116.108 115.700 0.035 0.000 2.353 128 S HA -0.107 4.363 4.470 0.000 0.000 0.222 128 S C 1.586 176.193 174.600 0.011 0.000 1.035 128 S CA 1.600 59.814 58.200 0.023 0.000 1.025 128 S CB -0.310 62.905 63.200 0.025 0.000 0.902 128 S HN 0.567 nan 8.310 nan 0.000 0.440 129 L N 0.936 122.167 121.223 0.013 0.000 2.612 129 L HA 0.316 4.656 4.340 0.000 0.000 0.230 129 L C 0.641 177.500 176.870 -0.019 0.000 1.140 129 L CA -0.476 54.362 54.840 -0.002 0.000 0.896 129 L CB -0.628 41.438 42.059 0.011 0.000 1.065 129 L HN 0.115 nan 8.230 nan 0.000 0.447 130 A N 0.733 123.547 122.820 -0.010 0.000 2.409 130 A HA 0.378 4.698 4.320 0.000 0.000 0.267 130 A C -1.376 176.190 177.584 -0.030 0.000 1.127 130 A CA -1.021 51.005 52.037 -0.018 0.000 0.795 130 A CB 0.316 19.313 19.000 -0.005 0.000 1.061 130 A HN 0.010 nan 8.150 nan 0.000 0.502 131 P HA -0.091 nan 4.420 nan 0.000 0.215 131 P C 0.403 177.691 177.300 -0.020 0.000 1.153 131 P CA 1.442 64.510 63.100 -0.053 0.000 0.853 131 P CB 0.368 32.026 31.700 -0.070 0.000 0.788 132 E N -2.208 117.991 120.200 -0.001 0.000 2.413 132 E HA 0.409 4.759 4.350 0.000 0.000 0.277 132 E C -1.696 174.926 176.600 0.035 0.000 0.958 132 E CA -0.763 55.650 56.400 0.021 0.000 0.779 132 E CB 1.785 31.507 29.700 0.037 0.000 1.278 132 E HN -0.444 nan 8.360 nan 0.000 0.456 133 V N 4.202 124.145 119.914 0.047 0.000 2.383 133 V HA 0.253 4.373 4.120 0.000 0.000 0.261 133 V C 0.103 176.249 176.094 0.087 0.000 0.987 133 V CA -0.404 61.932 62.300 0.061 0.000 0.853 133 V CB 0.175 32.025 31.823 0.045 0.000 1.095 133 V HN 0.630 nan 8.190 nan 0.000 0.461 134 L N 0.000 121.306 121.223 0.138 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.926 54.840 0.143 0.000 0.813 134 L CB 0.000 42.188 42.059 0.216 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502