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 1tu4_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESAVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPXYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFXETSA DATA SEQUENCE KTSXNVNEIF XAIAKKLPK 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 15 G C 0.000 174.902 174.900 0.004 0.000 0.946 15 G CA 0.000 45.103 45.100 0.006 0.000 0.502 16 N N -0.513 118.190 118.700 0.005 0.000 3.294 16 N HA 0.514 5.254 4.740 0.000 0.000 0.355 16 N C -0.335 175.175 175.510 -0.000 0.000 1.497 16 N CA -1.035 52.017 53.050 0.003 0.000 0.707 16 N CB 0.586 39.077 38.487 0.007 0.000 1.732 16 N HN 0.047 nan 8.380 nan 0.000 0.640 17 K N 0.264 120.663 120.400 -0.001 0.000 2.383 17 K HA 0.266 4.587 4.320 0.000 0.000 0.286 17 K C -0.211 176.380 176.600 -0.015 0.000 1.051 17 K CA -0.030 56.251 56.287 -0.011 0.000 0.974 17 K CB 0.091 32.584 32.500 -0.011 0.000 0.968 17 K HN 0.404 nan 8.250 nan 0.000 0.475 18 I N 3.327 123.881 120.570 -0.026 0.000 2.533 18 I HA -0.039 4.131 4.170 0.000 0.000 0.284 18 I C 0.153 176.217 176.117 -0.088 0.000 1.109 18 I CA -0.385 60.891 61.300 -0.041 0.000 1.412 18 I CB 0.421 38.399 38.000 -0.038 0.000 1.396 18 I HN 0.564 nan 8.210 nan 0.000 0.543 19 C N 5.951 125.182 119.300 -0.115 0.000 2.330 19 C HA 0.298 4.758 4.460 0.000 0.000 0.344 19 C C 0.387 175.084 174.990 -0.489 0.000 1.273 19 C CA -0.381 58.450 59.018 -0.312 0.000 1.879 19 C CB 0.649 28.239 27.740 -0.250 0.000 2.376 19 C HN 0.677 nan 8.230 nan 0.000 0.534 20 Q N 1.952 121.405 119.800 -0.578 0.000 2.256 20 Q HA 0.647 4.987 4.340 0.000 0.000 0.257 20 Q C -1.706 173.899 176.000 -0.657 0.000 0.936 20 Q CA -0.199 55.349 55.803 -0.424 0.000 0.903 20 Q CB 0.733 29.373 28.738 -0.163 0.000 1.263 20 Q HN 0.663 nan 8.270 nan 0.000 0.440 21 F N 2.142 122.168 119.950 0.128 0.000 2.539 21 F HA 0.359 4.886 4.527 0.000 0.000 0.318 21 F C -0.142 175.809 175.800 0.251 0.000 1.135 21 F CA -0.917 57.193 58.000 0.184 0.000 0.915 21 F CB 1.681 40.823 39.000 0.237 0.000 1.176 21 F HN 0.396 nan 8.300 nan 0.000 0.440 22 K N 4.187 124.769 120.400 0.303 0.000 2.368 22 K HA 0.499 4.819 4.320 0.000 0.000 0.282 22 K C -1.319 175.363 176.600 0.138 0.000 1.035 22 K CA -0.246 56.152 56.287 0.186 0.000 0.973 22 K CB 0.669 33.146 32.500 -0.039 0.000 0.957 22 K HN 0.825 nan 8.250 nan 0.000 0.474 23 L N 5.839 127.134 121.223 0.120 0.000 2.381 23 L HA 0.452 4.792 4.340 0.000 0.000 0.274 23 L C -1.032 175.804 176.870 -0.057 0.000 0.988 23 L CA -0.923 53.906 54.840 -0.018 0.000 0.824 23 L CB 1.750 43.728 42.059 -0.136 0.000 1.263 23 L HN 0.536 nan 8.230 nan 0.000 0.410 24 V N 3.022 122.844 119.914 -0.153 0.000 2.581 24 V HA 0.559 4.679 4.120 0.000 0.000 0.303 24 V C -0.633 175.426 176.094 -0.057 0.000 1.041 24 V CA -0.835 61.344 62.300 -0.201 0.000 0.907 24 V CB 1.851 33.373 31.823 -0.502 0.000 0.994 24 V HN 0.589 nan 8.190 nan 0.000 0.442 25 L N 4.726 125.989 121.223 0.066 0.000 2.307 25 L HA 0.637 4.977 4.340 0.000 0.000 0.282 25 L C -0.485 176.396 176.870 0.019 0.000 1.051 25 L CA -0.169 54.697 54.840 0.045 0.000 0.804 25 L CB 1.452 43.553 42.059 0.071 0.000 1.197 25 L HN 0.592 nan 8.230 nan 0.000 0.431 26 L N 1.861 123.005 121.223 -0.131 0.000 2.393 26 L HA 0.938 5.278 4.340 0.000 0.000 0.260 26 L C 0.051 176.601 176.870 -0.533 0.000 1.002 26 L CA -0.449 54.151 54.840 -0.399 0.000 0.818 26 L CB 1.865 43.805 42.059 -0.199 0.000 1.369 26 L HN 0.730 nan 8.230 nan 0.000 0.412 27 G N 0.918 109.053 108.800 -1.109 0.000 2.333 27 G HA2 0.188 4.148 3.960 0.000 0.000 0.330 27 G HA3 0.188 4.148 3.960 0.000 0.000 0.330 27 G C -1.225 173.404 174.900 -0.452 0.000 1.465 27 G CA -0.961 43.735 45.100 -0.672 0.000 0.996 27 G HN 0.381 nan 8.290 nan 0.000 0.655 28 E N 0.190 120.386 120.200 -0.007 0.000 2.438 28 E HA 0.316 4.666 4.350 0.000 0.000 0.261 28 E C 1.114 177.711 176.600 -0.005 0.000 1.103 28 E CA 0.205 56.673 56.400 0.114 0.000 0.959 28 E CB 1.027 30.825 29.700 0.163 0.000 0.958 28 E HN 0.674 nan 8.360 nan 0.000 0.447 29 S N 0.629 116.327 115.700 -0.003 0.000 2.558 29 S HA 0.147 4.617 4.470 0.000 0.000 0.293 29 S C 0.715 175.304 174.600 -0.019 0.000 1.292 29 S CA 0.753 58.931 58.200 -0.038 0.000 1.063 29 S CB -0.055 63.100 63.200 -0.075 0.000 0.831 29 S HN 0.702 nan 8.310 nan 0.000 0.499 30 A N 1.929 124.736 122.820 -0.021 0.000 3.250 30 A HA -0.183 4.138 4.320 0.000 0.000 0.256 30 A C 1.243 178.826 177.584 -0.001 0.000 1.231 30 A CA 1.206 53.237 52.037 -0.009 0.000 1.193 30 A CB -2.894 16.102 19.000 -0.006 0.000 1.149 30 A HN 1.965 nan 8.150 nan 0.000 0.930 31 V N -3.231 116.682 119.914 -0.002 0.000 3.306 31 V HA 0.509 4.629 4.120 0.000 0.000 0.264 31 V C 1.853 177.937 176.094 -0.017 0.000 1.149 31 V CA 1.447 63.749 62.300 0.003 0.000 1.143 31 V CB -0.308 31.527 31.823 0.020 0.000 0.767 31 V HN 2.506 nan 8.190 nan 0.000 0.476 32 G N 0.251 109.040 108.800 -0.017 0.000 2.141 32 G HA2 -0.208 3.752 3.960 0.000 0.000 0.164 32 G HA3 -0.208 3.752 3.960 0.000 0.000 0.164 32 G C 0.545 175.438 174.900 -0.011 0.000 1.009 32 G CA 0.296 45.388 45.100 -0.014 0.000 0.677 32 G HN 0.474 nan 8.290 nan 0.000 0.508 33 K N 0.485 120.873 120.400 -0.020 0.000 1.991 33 K HA -0.077 4.243 4.320 0.000 0.000 0.212 33 K C 2.628 179.243 176.600 0.025 0.000 1.049 33 K CA 1.830 58.111 56.287 -0.011 0.000 0.932 33 K CB -0.304 32.174 32.500 -0.035 0.000 0.717 33 K HN 0.305 nan 8.250 nan 0.000 0.441 34 S N 0.937 116.651 115.700 0.024 0.000 2.368 34 S HA -0.111 4.359 4.470 0.000 0.000 0.225 34 S C 2.126 176.749 174.600 0.038 0.000 1.030 34 S CA 1.461 59.684 58.200 0.038 0.000 0.999 34 S CB -0.190 63.028 63.200 0.030 0.000 0.844 34 S HN 0.233 nan 8.310 nan 0.000 0.459 35 S N 1.781 117.496 115.700 0.026 0.000 2.399 35 S HA 0.019 4.489 4.470 0.000 0.000 0.231 35 S C 1.766 176.392 174.600 0.044 0.000 1.022 35 S CA 0.835 59.050 58.200 0.025 0.000 0.983 35 S CB -0.410 62.799 63.200 0.014 0.000 0.803 35 S HN 0.355 nan 8.310 nan 0.000 0.480 36 L N 0.963 122.220 121.223 0.058 0.000 2.027 36 L HA -0.089 4.252 4.340 0.000 0.000 0.206 36 L C 2.373 179.345 176.870 0.171 0.000 1.074 36 L CA 0.932 55.835 54.840 0.106 0.000 0.745 36 L CB -0.754 41.359 42.059 0.090 0.000 0.898 36 L HN 0.212 nan 8.230 nan 0.000 0.433 37 V N -0.210 119.796 119.914 0.154 0.000 2.255 37 V HA -0.316 3.804 4.120 0.000 0.000 0.247 37 V C 2.461 178.603 176.094 0.080 0.000 1.051 37 V CA 1.529 63.926 62.300 0.161 0.000 1.018 37 V CB -0.534 31.366 31.823 0.129 0.000 0.641 37 V HN 0.247 nan 8.190 nan 0.000 0.445 38 L N -0.302 120.943 121.223 0.037 0.000 2.012 38 L HA -0.168 4.172 4.340 0.000 0.000 0.210 38 L C 2.558 179.402 176.870 -0.043 0.000 1.073 38 L CA 1.906 56.732 54.840 -0.023 0.000 0.748 38 L CB -1.287 40.764 42.059 -0.012 0.000 0.891 38 L HN 0.270 nan 8.230 nan 0.000 0.431 39 R N -1.073 119.433 120.500 0.010 0.000 2.091 39 R HA -0.215 4.126 4.340 0.000 0.000 0.238 39 R C 2.216 178.519 176.300 0.005 0.000 1.136 39 R CA 1.396 57.502 56.100 0.009 0.000 0.959 39 R CB -0.809 29.520 30.300 0.048 0.000 0.856 39 R HN 0.271 nan 8.270 nan 0.000 0.437 40 F N 0.037 119.909 119.950 -0.129 0.000 2.051 40 F HA -0.171 4.356 4.527 0.000 0.000 0.296 40 F C 1.961 177.588 175.800 -0.288 0.000 1.122 40 F CA 1.617 59.468 58.000 -0.248 0.000 1.201 40 F CB -0.813 37.860 39.000 -0.545 0.000 0.978 40 F HN -0.154 nan 8.300 nan 0.000 0.472 41 V N 1.094 120.765 119.914 -0.405 0.000 2.317 41 V HA -0.393 3.728 4.120 0.000 0.000 0.251 41 V C 2.529 178.233 176.094 -0.650 0.000 1.065 41 V CA 2.446 64.385 62.300 -0.602 0.000 1.049 41 V CB -0.953 30.589 31.823 -0.468 0.000 0.651 41 V HN 0.392 nan 8.190 nan 0.000 0.450 42 K N 0.242 120.399 120.400 -0.405 0.000 2.281 42 K HA -0.130 4.190 4.320 0.000 0.000 0.203 42 K C 1.607 178.073 176.600 -0.223 0.000 1.046 42 K CA 1.452 57.574 56.287 -0.276 0.000 0.938 42 K CB -0.256 32.153 32.500 -0.152 0.000 0.737 42 K HN 0.558 nan 8.250 nan 0.000 0.458 43 G N 0.115 108.742 108.800 -0.289 0.000 3.575 43 G HA2 0.099 4.059 3.960 0.000 0.000 0.273 43 G HA3 0.099 4.059 3.960 0.000 0.000 0.273 43 G C -0.422 174.279 174.900 -0.332 0.000 1.053 43 G CA -0.308 44.645 45.100 -0.244 0.000 0.803 43 G HN 0.093 nan 8.290 nan 0.000 0.528 44 Q N -0.138 119.429 119.800 -0.387 0.000 2.421 44 Q HA 0.364 4.704 4.340 0.000 0.000 0.280 44 Q C -1.118 174.833 176.000 -0.082 0.000 1.085 44 Q CA -0.987 54.586 55.803 -0.383 0.000 0.807 44 Q CB 1.808 30.189 28.738 -0.595 0.000 1.405 44 Q HN 0.060 nan 8.270 nan 0.000 0.419 45 F N 3.442 123.365 119.950 -0.046 0.000 2.608 45 F HA 0.062 4.590 4.527 0.000 0.000 0.380 45 F C 1.115 176.934 175.800 0.032 0.000 1.083 45 F CA 0.590 58.577 58.000 -0.022 0.000 1.266 45 F CB -0.022 38.946 39.000 -0.053 0.000 1.076 45 F HN 0.367 nan 8.300 nan 0.000 0.574 46 H N 0.585 119.693 119.070 0.063 0.000 2.990 46 H HA 0.561 5.117 4.556 0.000 0.000 0.336 46 H C -1.355 173.933 175.328 -0.067 0.000 1.306 46 H CA -1.113 54.921 56.048 -0.023 0.000 1.118 46 H CB 1.086 30.797 29.762 -0.085 0.000 1.856 46 H HN 0.537 nan 8.280 nan 0.000 0.538 47 E N 0.208 120.402 120.200 -0.010 0.000 2.239 47 E HA 0.317 4.667 4.350 0.000 0.000 0.261 47 E C -0.555 176.040 176.600 -0.008 0.000 1.016 47 E CA -0.988 55.392 56.400 -0.033 0.000 0.882 47 E CB 1.405 31.157 29.700 0.087 0.000 1.190 47 E HN 0.215 nan 8.360 nan 0.000 0.415 48 F N 1.579 121.530 119.950 0.002 0.000 2.602 48 F HA -0.051 4.477 4.527 0.000 0.000 0.367 48 F C 1.281 177.108 175.800 0.045 0.000 1.126 48 F CA 0.434 58.453 58.000 0.031 0.000 1.321 48 F CB 0.175 39.175 39.000 0.001 0.000 1.094 48 F HN 0.289 nan 8.300 nan 0.000 0.594 49 Q N 2.151 122.067 119.800 0.194 0.000 2.395 49 Q HA 0.125 4.465 4.340 0.000 0.000 0.271 49 Q C -0.624 175.434 176.000 0.097 0.000 1.026 49 Q CA 0.124 55.995 55.803 0.113 0.000 0.900 49 Q CB 0.679 29.464 28.738 0.078 0.000 1.266 49 Q HN 0.700 nan 8.270 nan 0.000 0.430 50 E N 0.289 120.509 120.200 0.033 0.000 2.404 50 E HA 0.542 4.892 4.350 0.000 0.000 0.264 50 E C -1.351 175.220 176.600 -0.048 0.000 0.946 50 E CA -0.723 55.675 56.400 -0.003 0.000 0.806 50 E CB 2.022 31.711 29.700 -0.018 0.000 1.334 50 E HN 0.709 nan 8.360 nan 0.000 0.429 51 S N -0.985 114.681 115.700 -0.057 0.000 2.607 51 S HA 0.552 5.022 4.470 0.000 0.000 0.273 51 S C -0.287 174.271 174.600 -0.070 0.000 1.148 51 S CA -0.907 57.249 58.200 -0.073 0.000 0.833 51 S CB 1.321 64.498 63.200 -0.038 0.000 1.130 51 S HN 0.569 nan 8.310 nan 0.000 0.470 52 T N -0.931 113.589 114.554 -0.056 0.000 2.849 52 T HA 0.608 4.958 4.350 0.000 0.000 0.276 52 T C 0.655 175.359 174.700 0.007 0.000 0.971 52 T CA -0.982 61.118 62.100 0.000 0.000 0.949 52 T CB -0.158 68.775 68.868 0.109 0.000 1.093 52 T HN 0.668 nan 8.240 nan 0.000 0.545 53 I N 1.433 122.023 120.570 0.033 0.000 2.919 53 I HA 0.138 4.308 4.170 0.000 0.000 0.303 53 I C 1.830 177.936 176.117 -0.017 0.000 1.221 53 I CA 1.474 62.783 61.300 0.016 0.000 1.444 53 I CB -0.275 37.747 38.000 0.036 0.000 1.331 53 I HN 1.158 nan 8.210 nan 0.000 0.572 54 G N 4.798 113.582 108.800 -0.026 0.000 2.186 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.266 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.266 54 G C 0.821 175.679 174.900 -0.070 0.000 0.982 54 G CA 0.434 45.506 45.100 -0.046 0.000 0.670 54 G HN 1.865 nan 8.290 nan 0.000 0.533 55 A N -2.160 120.622 122.820 -0.064 0.000 2.745 55 A HA 0.116 4.436 4.320 0.000 0.000 0.296 55 A C 2.218 179.713 177.584 -0.148 0.000 1.500 55 A CA 1.803 53.795 52.037 -0.075 0.000 0.766 55 A CB -1.731 17.239 19.000 -0.049 0.000 1.030 55 A HN 2.420 nan 8.150 nan 0.000 0.489 56 A N -1.473 121.192 122.820 -0.259 0.000 1.968 56 A HA 0.449 4.769 4.320 0.000 0.000 0.217 56 A C 0.576 177.638 177.584 -0.871 0.000 1.169 56 A CA 1.494 53.168 52.037 -0.605 0.000 0.638 56 A CB -0.083 18.437 19.000 -0.799 0.000 0.812 56 A HN 1.164 nan 8.150 nan 0.000 0.446 57 F N -1.598 118.384 119.950 0.054 0.000 2.588 57 F HA 0.623 5.150 4.527 0.000 0.000 0.310 57 F C -0.535 175.219 175.800 -0.077 0.000 1.082 57 F CA -1.079 56.963 58.000 0.070 0.000 0.929 57 F CB 1.590 40.739 39.000 0.248 0.000 1.254 57 F HN -0.172 nan 8.300 nan 0.000 0.455 58 L N 2.275 123.577 121.223 0.131 0.000 2.313 58 L HA 0.712 5.052 4.340 0.000 0.000 0.283 58 L C -0.188 176.617 176.870 -0.109 0.000 1.013 58 L CA -0.641 54.197 54.840 -0.004 0.000 0.816 58 L CB 1.931 44.017 42.059 0.043 0.000 1.236 58 L HN 0.775 nan 8.230 nan 0.000 0.419 59 T N 0.178 114.601 114.554 -0.218 0.000 2.912 59 T HA 0.678 5.028 4.350 0.000 0.000 0.288 59 T C -0.709 173.940 174.700 -0.086 0.000 1.030 59 T CA -0.797 61.128 62.100 -0.292 0.000 1.020 59 T CB 2.504 71.044 68.868 -0.546 0.000 1.056 59 T HN 0.593 nan 8.240 nan 0.000 0.480 60 Q N 0.638 120.434 119.800 -0.007 0.000 2.295 60 Q HA 0.488 4.829 4.340 0.000 0.000 0.268 60 Q C -1.503 174.567 176.000 0.117 0.000 1.010 60 Q CA -0.477 55.362 55.803 0.060 0.000 0.856 60 Q CB 2.253 31.027 28.738 0.061 0.000 1.349 60 Q HN 0.836 nan 8.270 nan 0.000 0.412 61 T N 2.089 116.719 114.554 0.127 0.000 2.837 61 T HA 0.637 4.987 4.350 0.000 0.000 0.285 61 T C -1.358 173.443 174.700 0.169 0.000 0.984 61 T CA -0.472 61.722 62.100 0.157 0.000 1.049 61 T CB 1.379 70.321 68.868 0.122 0.000 0.947 61 T HN 0.402 nan 8.240 nan 0.000 0.472 62 V N 2.932 122.965 119.914 0.198 0.000 2.777 62 V HA 0.461 4.581 4.120 0.000 0.000 0.306 62 V C -1.163 175.030 176.094 0.165 0.000 1.112 62 V CA -0.749 61.652 62.300 0.167 0.000 0.917 62 V CB 1.408 33.305 31.823 0.125 0.000 1.018 62 V HN 1.060 nan 8.190 nan 0.000 0.426 63 C N 6.946 126.320 119.300 0.124 0.000 2.307 63 C HA 0.575 5.035 4.460 0.000 0.000 0.340 63 C C 0.012 175.045 174.990 0.072 0.000 1.275 63 C CA -0.662 58.420 59.018 0.107 0.000 1.811 63 C CB 0.564 28.395 27.740 0.151 0.000 2.372 63 C HN 0.821 nan 8.230 nan 0.000 0.531 64 L N 4.175 125.445 121.223 0.078 0.000 2.313 64 L HA 0.300 4.640 4.340 0.000 0.000 0.282 64 L C 0.240 177.140 176.870 0.050 0.000 1.092 64 L CA 0.433 55.340 54.840 0.112 0.000 0.831 64 L CB 0.112 42.272 42.059 0.168 0.000 1.159 64 L HN 0.691 nan 8.230 nan 0.000 0.442 65 D N 3.489 123.888 120.400 -0.001 0.000 2.488 65 D HA 0.037 4.677 4.640 0.000 0.000 0.238 65 D C 0.616 176.923 176.300 0.012 0.000 1.138 65 D CA 1.091 55.069 54.000 -0.036 0.000 0.873 65 D CB 0.450 41.187 40.800 -0.104 0.000 1.183 65 D HN 0.765 nan 8.370 nan 0.000 0.458 66 D N 1.092 121.504 120.400 0.019 0.000 2.981 66 D HA -0.184 4.457 4.640 0.000 0.000 0.223 66 D C -0.819 175.501 176.300 0.032 0.000 1.151 66 D CA 1.680 55.695 54.000 0.026 0.000 0.827 66 D CB -1.127 39.684 40.800 0.017 0.000 1.101 66 D HN 0.520 nan 8.370 nan 0.000 0.426 67 T N -5.166 109.409 114.554 0.036 0.000 2.812 67 T HA 0.640 4.990 4.350 0.000 0.000 0.294 67 T C 0.638 175.355 174.700 0.028 0.000 1.159 67 T CA -0.140 61.978 62.100 0.031 0.000 1.008 67 T CB 1.660 70.545 68.868 0.029 0.000 1.289 67 T HN 0.159 nan 8.240 nan 0.000 0.514 68 T N -0.989 113.579 114.554 0.023 0.000 3.258 68 T HA 0.472 4.822 4.350 0.000 0.000 0.259 68 T C -0.083 174.621 174.700 0.006 0.000 0.963 68 T CA -0.457 61.653 62.100 0.017 0.000 0.919 68 T CB -0.682 68.196 68.868 0.018 0.000 1.110 68 T HN 0.516 nan 8.240 nan 0.000 0.550 69 V N 1.831 121.734 119.914 -0.018 0.000 2.394 69 V HA 0.504 4.624 4.120 0.000 0.000 0.282 69 V C 0.002 176.008 176.094 -0.146 0.000 1.031 69 V CA -0.875 61.379 62.300 -0.075 0.000 0.881 69 V CB 1.607 33.324 31.823 -0.176 0.000 0.982 69 V HN 0.508 nan 8.190 nan 0.000 0.451 70 K N 4.434 124.758 120.400 -0.127 0.000 2.323 70 K HA 0.566 4.887 4.320 0.000 0.000 0.259 70 K C -1.620 174.983 176.600 0.004 0.000 0.947 70 K CA -0.527 55.727 56.287 -0.054 0.000 0.819 70 K CB 1.056 33.553 32.500 -0.005 0.000 1.109 70 K HN 0.404 nan 8.250 nan 0.000 0.429 71 F N 2.158 122.248 119.950 0.233 0.000 2.420 71 F HA 0.240 4.768 4.527 0.000 0.000 0.342 71 F C 0.499 176.430 175.800 0.219 0.000 1.113 71 F CA -0.715 57.444 58.000 0.264 0.000 1.059 71 F CB 1.572 40.760 39.000 0.313 0.000 1.128 71 F HN 0.512 nan 8.300 nan 0.000 0.475 72 E N 4.758 125.223 120.200 0.441 0.000 2.028 72 E HA 0.341 4.691 4.350 0.000 0.000 0.266 72 E C -0.893 175.954 176.600 0.411 0.000 0.962 72 E CA -0.265 56.349 56.400 0.356 0.000 0.784 72 E CB 0.367 30.268 29.700 0.334 0.000 1.114 72 E HN 0.541 nan 8.360 nan 0.000 0.414 73 I N 4.677 125.444 120.570 0.328 0.000 2.352 73 I HA 0.172 4.342 4.170 0.000 0.000 0.290 73 I C -0.423 175.864 176.117 0.284 0.000 1.036 73 I CA -0.549 60.925 61.300 0.290 0.000 1.336 73 I CB 0.429 38.570 38.000 0.236 0.000 1.407 73 I HN 0.432 nan 8.210 nan 0.000 0.497 74 W N 5.489 126.775 121.300 -0.023 0.000 2.417 74 W HA 0.419 5.079 4.660 0.000 0.000 0.317 74 W C -0.029 176.538 176.519 0.081 0.000 1.121 74 W CA -0.127 57.192 57.345 -0.042 0.000 1.208 74 W CB 0.888 30.135 29.460 -0.356 0.000 1.253 74 W HN 0.332 nan 8.180 nan 0.000 0.533 75 D N 0.359 121.000 120.400 0.401 0.000 2.645 75 D HA 0.375 5.015 4.640 0.000 0.000 0.228 75 D C -0.292 176.270 176.300 0.436 0.000 1.148 75 D CA -0.416 53.804 54.000 0.366 0.000 0.860 75 D CB 1.741 42.656 40.800 0.192 0.000 1.548 75 D HN 0.251 nan 8.370 nan 0.000 0.460 76 T N -1.012 113.699 114.554 0.263 0.000 2.824 76 T HA 0.616 4.966 4.350 0.000 0.000 0.277 76 T C 0.610 175.380 174.700 0.117 0.000 0.975 76 T CA -0.206 62.010 62.100 0.193 0.000 0.966 76 T CB 1.347 70.208 68.868 -0.012 0.000 1.054 76 T HN 0.345 nan 8.240 nan 0.000 0.533 77 A N -0.601 122.254 122.820 0.058 0.000 2.610 77 A HA 0.663 4.984 4.320 0.000 0.000 0.286 77 A C 1.536 179.141 177.584 0.034 0.000 1.306 77 A CA 0.118 52.167 52.037 0.020 0.000 0.942 77 A CB -1.175 17.803 19.000 -0.038 0.000 1.112 77 A HN 2.086 nan 8.150 nan 0.000 0.527 78 G N -0.921 107.903 108.800 0.040 0.000 2.179 78 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 78 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 78 G C 0.787 175.746 174.900 0.097 0.000 0.990 78 G CA 0.463 45.593 45.100 0.051 0.000 0.646 78 G HN 0.460 nan 8.290 nan 0.000 0.517 79 Q N 0.569 120.446 119.800 0.129 0.000 2.291 79 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 79 Q C 2.133 178.269 176.000 0.226 0.000 0.976 79 Q CA 1.852 57.809 55.803 0.256 0.000 0.875 79 Q CB -0.206 28.667 28.738 0.226 0.000 0.927 79 Q HN 0.742 nan 8.270 nan 0.000 0.450 80 E N 0.630 120.894 120.200 0.106 0.000 2.171 80 E HA -0.248 4.102 4.350 0.000 0.000 0.197 80 E C 1.542 178.182 176.600 0.067 0.000 0.997 80 E CA 1.544 58.025 56.400 0.136 0.000 0.810 80 E CB -0.357 29.348 29.700 0.008 0.000 0.738 80 E HN 0.529 nan 8.360 nan 0.000 0.467 81 R N -0.555 119.855 120.500 -0.150 0.000 2.307 81 R HA -0.017 4.323 4.340 0.000 0.000 0.199 81 R C 0.805 176.790 176.300 -0.524 0.000 1.000 81 R CA 1.027 56.898 56.100 -0.381 0.000 1.023 81 R CB -0.127 29.812 30.300 -0.600 0.000 0.908 81 R HN 0.269 nan 8.270 nan 0.000 0.473 82 Y N -0.753 119.480 120.300 -0.111 0.000 2.589 82 Y HA 0.373 4.923 4.550 0.000 0.000 0.271 82 Y C 0.616 176.166 175.900 -0.584 0.000 1.107 82 Y CA -0.334 57.518 58.100 -0.414 0.000 1.273 82 Y CB 0.553 38.631 38.460 -0.638 0.000 1.266 82 Y HN 0.014 nan 8.280 nan 0.000 0.504 83 H N -1.269 117.944 119.070 0.238 0.000 2.977 83 H HA 0.432 4.988 4.556 0.000 0.000 0.350 83 H C -0.203 175.247 175.328 0.203 0.000 1.238 83 H CA -0.794 55.366 56.048 0.188 0.000 1.124 83 H CB 1.456 31.328 29.762 0.183 0.000 1.866 83 H HN 0.001 nan 8.280 nan 0.000 0.550 84 S N 0.701 116.582 115.700 0.302 0.000 2.606 84 S HA 0.374 4.845 4.470 0.000 0.000 0.257 84 S C 0.305 175.125 174.600 0.365 0.000 1.327 84 S CA -0.689 57.681 58.200 0.283 0.000 0.984 84 S CB 0.360 63.664 63.200 0.174 0.000 0.941 84 S HN 0.374 nan 8.310 nan 0.000 0.576 85 L N 0.800 122.278 121.223 0.424 0.000 2.344 85 L HA 0.665 5.005 4.340 0.000 0.000 0.272 85 L C 0.704 177.780 176.870 0.344 0.000 1.035 85 L CA -1.095 53.922 54.840 0.295 0.000 0.807 85 L CB 1.271 43.336 42.059 0.010 0.000 1.237 85 L HN 0.919 nan 8.230 nan 0.000 0.442 86 A N 2.821 125.818 122.820 0.294 0.000 2.366 86 A HA 0.516 4.836 4.320 0.000 0.000 0.249 86 A C -2.259 175.501 177.584 0.294 0.000 1.084 86 A CA -0.949 51.263 52.037 0.291 0.000 0.794 86 A CB -0.442 18.766 19.000 0.346 0.000 1.034 86 A HN 0.467 nan 8.150 nan 0.000 0.491 90 Y N 1.759 121.920 120.300 -0.232 0.000 2.293 90 Y HA 0.056 4.606 4.550 0.000 0.000 0.291 90 Y C 1.497 177.209 175.900 -0.313 0.000 1.137 90 Y CA 1.566 59.525 58.100 -0.235 0.000 1.202 90 Y CB -0.364 38.065 38.460 -0.053 0.000 0.990 90 Y HN -0.087 nan 8.280 nan 0.000 0.537 91 R N 0.483 120.892 120.500 -0.152 0.000 2.583 91 R HA 0.082 4.423 4.340 0.000 0.000 0.274 91 R C 1.268 177.429 176.300 -0.233 0.000 0.998 91 R CA 1.164 57.178 56.100 -0.143 0.000 1.081 91 R CB -0.213 30.018 30.300 -0.115 0.000 0.940 91 R HN 0.621 nan 8.270 nan 0.000 0.413 92 G N 2.065 110.788 108.800 -0.129 0.000 2.245 92 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 92 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 92 G C 0.191 175.028 174.900 -0.105 0.000 0.985 92 G CA 0.228 45.264 45.100 -0.108 0.000 0.625 92 G HN 0.982 nan 8.290 nan 0.000 0.536 93 A N -0.281 122.441 122.820 -0.163 0.000 2.546 93 A HA 0.572 4.893 4.320 0.000 0.000 0.243 93 A C 1.011 178.583 177.584 -0.020 0.000 1.063 93 A CA 1.723 53.680 52.037 -0.133 0.000 0.757 93 A CB 0.581 19.477 19.000 -0.173 0.000 0.991 93 A HN 0.692 nan 8.150 nan 0.000 0.503 94 Q N 0.549 120.375 119.800 0.044 0.000 2.246 94 Q HA 0.508 4.848 4.340 0.000 0.000 0.222 94 Q C 0.032 176.038 176.000 0.011 0.000 0.851 94 Q CA 1.008 56.854 55.803 0.071 0.000 0.945 94 Q CB 0.642 29.514 28.738 0.224 0.000 1.122 94 Q HN 1.076 nan 8.270 nan 0.000 0.508 95 A N -0.587 122.232 122.820 -0.001 0.000 2.572 95 A HA 0.931 5.251 4.320 0.000 0.000 0.295 95 A C -1.536 175.994 177.584 -0.089 0.000 1.072 95 A CA -0.243 51.760 52.037 -0.057 0.000 0.691 95 A CB 1.518 20.478 19.000 -0.067 0.000 1.291 95 A HN 0.186 nan 8.150 nan 0.000 0.404 96 A N 0.644 123.399 122.820 -0.109 0.000 2.515 96 A HA 0.790 5.110 4.320 0.000 0.000 0.298 96 A C -1.280 176.213 177.584 -0.152 0.000 1.059 96 A CA -0.354 51.622 52.037 -0.102 0.000 0.698 96 A CB 0.987 19.977 19.000 -0.016 0.000 1.289 96 A HN 0.821 nan 8.150 nan 0.000 0.404 97 I N 2.020 122.489 120.570 -0.167 0.000 2.382 97 I HA 0.359 4.529 4.170 0.000 0.000 0.286 97 I C -0.803 175.266 176.117 -0.080 0.000 1.002 97 I CA -0.843 60.350 61.300 -0.178 0.000 1.135 97 I CB 1.837 39.647 38.000 -0.317 0.000 1.288 97 I HN 0.323 nan 8.210 nan 0.000 0.448 98 V N 7.446 127.355 119.914 -0.007 0.000 2.407 98 V HA 0.352 4.472 4.120 0.000 0.000 0.278 98 V C 0.119 176.262 176.094 0.080 0.000 1.037 98 V CA -0.583 61.743 62.300 0.044 0.000 0.900 98 V CB 1.722 33.630 31.823 0.142 0.000 0.983 98 V HN 0.379 nan 8.190 nan 0.000 0.459 99 V N 6.215 126.150 119.914 0.034 0.000 2.513 99 V HA 0.590 4.710 4.120 0.000 0.000 0.299 99 V C -0.522 175.667 176.094 0.158 0.000 1.035 99 V CA -0.632 61.692 62.300 0.040 0.000 0.889 99 V CB 1.372 33.169 31.823 -0.043 0.000 0.988 99 V HN 0.878 nan 8.190 nan 0.000 0.440 100 Y N 0.917 121.272 120.300 0.093 0.000 2.662 100 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 100 Y C -0.826 175.127 175.900 0.089 0.000 1.066 100 Y CA -1.761 56.407 58.100 0.112 0.000 1.116 100 Y CB 1.331 39.913 38.460 0.204 0.000 1.308 100 Y HN 0.508 nan 8.280 nan 0.000 0.502 101 D N 1.326 121.816 120.400 0.150 0.000 2.303 101 D HA 0.201 4.841 4.640 0.000 0.000 0.236 101 D C 0.794 177.176 176.300 0.137 0.000 1.068 101 D CA -0.666 53.355 54.000 0.035 0.000 0.830 101 D CB 1.184 42.027 40.800 0.072 0.000 1.109 101 D HN 0.771 nan 8.370 nan 0.000 0.496 102 I N 1.376 121.953 120.570 0.012 0.000 2.850 102 I HA -0.082 4.089 4.170 0.000 0.000 0.266 102 I C 1.252 177.434 176.117 0.109 0.000 1.257 102 I CA 1.219 62.597 61.300 0.129 0.000 1.465 102 I CB -0.437 37.605 38.000 0.069 0.000 1.091 102 I HN 0.320 nan 8.210 nan 0.000 0.467 103 T N -2.352 112.250 114.554 0.079 0.000 3.122 103 T HA 0.165 4.515 4.350 0.000 0.000 0.250 103 T C 0.535 175.276 174.700 0.068 0.000 1.067 103 T CA -0.414 61.722 62.100 0.059 0.000 0.966 103 T CB -0.449 68.442 68.868 0.039 0.000 1.002 103 T HN 0.413 nan 8.240 nan 0.000 0.542 104 N N 1.104 119.866 118.700 0.105 0.000 2.549 104 N HA 0.178 4.918 4.740 0.000 0.000 0.281 104 N C 0.406 175.996 175.510 0.133 0.000 1.084 104 N CA -0.261 52.850 53.050 0.103 0.000 0.862 104 N CB 1.902 40.450 38.487 0.102 0.000 1.333 104 N HN 0.235 nan 8.380 nan 0.000 0.523 105 E N 1.282 121.538 120.200 0.094 0.000 2.110 105 E HA -0.242 4.108 4.350 0.000 0.000 0.193 105 E C 0.752 177.426 176.600 0.124 0.000 0.988 105 E CA 1.176 57.639 56.400 0.104 0.000 0.804 105 E CB 0.359 30.097 29.700 0.063 0.000 0.745 105 E HN 0.611 nan 8.360 nan 0.000 0.458 106 E N 1.248 121.499 120.200 0.085 0.000 2.051 106 E HA -0.183 4.167 4.350 0.000 0.000 0.192 106 E C 2.056 178.703 176.600 0.078 0.000 0.991 106 E CA 1.909 58.343 56.400 0.057 0.000 0.799 106 E CB -0.294 29.431 29.700 0.043 0.000 0.748 106 E HN 0.161 nan 8.360 nan 0.000 0.449 107 S N -0.617 115.162 115.700 0.131 0.000 2.400 107 S HA -0.185 4.285 4.470 0.000 0.000 0.232 107 S C 2.044 176.767 174.600 0.205 0.000 1.025 107 S CA 1.081 59.390 58.200 0.182 0.000 0.993 107 S CB -0.778 62.553 63.200 0.218 0.000 0.808 107 S HN 0.382 nan 8.310 nan 0.000 0.478 108 F N 2.959 122.892 119.950 -0.029 0.000 2.113 108 F HA 0.212 4.739 4.527 0.000 0.000 0.297 108 F C 2.561 178.196 175.800 -0.276 0.000 1.103 108 F CA 0.673 58.486 58.000 -0.310 0.000 1.248 108 F CB -1.095 37.622 39.000 -0.472 0.000 0.999 108 F HN 0.285 nan 8.300 nan 0.000 0.475 109 A N 0.305 122.963 122.820 -0.270 0.000 1.908 109 A HA -0.198 4.122 4.320 0.000 0.000 0.218 109 A C 2.210 179.607 177.584 -0.312 0.000 1.181 109 A CA 1.788 53.601 52.037 -0.373 0.000 0.627 109 A CB -0.651 18.247 19.000 -0.169 0.000 0.818 109 A HN 0.333 nan 8.150 nan 0.000 0.445 110 R N -0.187 120.229 120.500 -0.141 0.000 2.081 110 R HA 0.024 4.364 4.340 0.000 0.000 0.235 110 R C 2.382 178.699 176.300 0.028 0.000 1.131 110 R CA 1.468 57.534 56.100 -0.058 0.000 0.960 110 R CB -1.102 29.252 30.300 0.089 0.000 0.856 110 R HN 0.494 nan 8.270 nan 0.000 0.436 111 A N 1.070 123.937 122.820 0.078 0.000 1.917 111 A HA -0.251 4.070 4.320 0.000 0.000 0.219 111 A C 1.861 179.448 177.584 0.004 0.000 1.182 111 A CA 1.887 54.028 52.037 0.174 0.000 0.633 111 A CB -0.447 18.609 19.000 0.094 0.000 0.819 111 A HN 0.308 nan 8.150 nan 0.000 0.448 112 K N -0.521 119.670 120.400 -0.349 0.000 2.152 112 K HA -0.173 4.147 4.320 0.000 0.000 0.206 112 K C 1.653 178.184 176.600 -0.114 0.000 1.048 112 K CA 1.687 57.751 56.287 -0.372 0.000 0.933 112 K CB -0.328 31.758 32.500 -0.690 0.000 0.721 112 K HN 0.667 nan 8.250 nan 0.000 0.447 113 N N -0.540 118.066 118.700 -0.156 0.000 2.333 113 N HA -0.085 4.656 4.740 0.000 0.000 0.178 113 N C 1.484 176.899 175.510 -0.158 0.000 1.018 113 N CA 0.504 53.438 53.050 -0.194 0.000 0.882 113 N CB -0.002 38.295 38.487 -0.317 0.000 0.984 113 N HN 0.247 nan 8.380 nan 0.000 0.434 114 W N 1.021 122.321 121.300 -0.001 0.000 2.363 114 W HA -0.111 4.549 4.660 0.000 0.000 0.296 114 W C 2.102 178.663 176.519 0.069 0.000 1.212 114 W CA 0.292 57.673 57.345 0.060 0.000 1.260 114 W CB -0.546 28.962 29.460 0.079 0.000 1.131 114 W HN -0.151 nan 8.180 nan 0.000 0.530 115 V N 0.799 120.880 119.914 0.278 0.000 2.255 115 V HA -0.342 3.778 4.120 0.000 0.000 0.247 115 V C 2.214 178.369 176.094 0.103 0.000 1.051 115 V CA 2.003 64.417 62.300 0.190 0.000 1.018 115 V CB -0.927 31.022 31.823 0.211 0.000 0.641 115 V HN 0.156 nan 8.190 nan 0.000 0.445 116 K N -0.397 120.037 120.400 0.057 0.000 2.063 116 K HA -0.257 4.063 4.320 0.000 0.000 0.208 116 K C 2.268 178.847 176.600 -0.035 0.000 1.048 116 K CA 1.805 58.090 56.287 -0.003 0.000 0.928 116 K CB -0.210 32.269 32.500 -0.035 0.000 0.713 116 K HN 0.344 nan 8.250 nan 0.000 0.442 117 E N 1.184 121.361 120.200 -0.040 0.000 2.077 117 E HA -0.175 4.175 4.350 0.000 0.000 0.193 117 E C 1.766 178.281 176.600 -0.142 0.000 0.989 117 E CA 0.809 57.153 56.400 -0.094 0.000 0.800 117 E CB -0.213 29.443 29.700 -0.073 0.000 0.746 117 E HN 0.112 nan 8.360 nan 0.000 0.452 118 L N 0.891 122.121 121.223 0.012 0.000 1.994 118 L HA -0.190 4.150 4.340 0.000 0.000 0.208 118 L C 2.056 178.895 176.870 -0.052 0.000 1.071 118 L CA 2.004 56.856 54.840 0.020 0.000 0.745 118 L CB -0.842 41.331 42.059 0.189 0.000 0.892 118 L HN 0.183 nan 8.230 nan 0.000 0.431 119 Q N -0.891 118.896 119.800 -0.022 0.000 2.181 119 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 119 Q C 2.355 178.319 176.000 -0.061 0.000 0.980 119 Q CA 1.630 57.413 55.803 -0.033 0.000 0.862 119 Q CB -0.275 28.449 28.738 -0.024 0.000 0.905 119 Q HN 0.499 nan 8.270 nan 0.000 0.429 120 R N 0.395 120.841 120.500 -0.089 0.000 2.119 120 R HA -0.067 4.273 4.340 0.000 0.000 0.222 120 R C 1.777 178.001 176.300 -0.127 0.000 1.088 120 R CA 0.927 56.968 56.100 -0.099 0.000 0.984 120 R CB 0.318 30.554 30.300 -0.107 0.000 0.884 120 R HN 0.279 nan 8.270 nan 0.000 0.447 121 Q N -1.052 118.630 119.800 -0.197 0.000 2.384 121 Q HA 0.218 4.559 4.340 0.000 0.000 0.207 121 Q C -0.170 175.757 176.000 -0.123 0.000 0.904 121 Q CA 0.301 55.964 55.803 -0.234 0.000 0.933 121 Q CB 1.462 29.855 28.738 -0.574 0.000 1.077 121 Q HN 0.195 nan 8.270 nan 0.000 0.522 122 A N 1.028 123.800 122.820 -0.081 0.000 2.387 122 A HA 0.556 4.876 4.320 0.000 0.000 0.303 122 A C -0.091 177.478 177.584 -0.024 0.000 1.145 122 A CA -0.585 51.436 52.037 -0.027 0.000 0.801 122 A CB 1.087 20.091 19.000 0.007 0.000 1.342 122 A HN 0.154 nan 8.150 nan 0.000 0.440 123 S N 0.815 116.507 115.700 -0.012 0.000 2.585 123 S HA 0.299 4.769 4.470 0.000 0.000 0.273 123 S C -1.356 173.237 174.600 -0.012 0.000 1.339 123 S CA -0.283 57.912 58.200 -0.010 0.000 1.028 123 S CB 0.473 63.673 63.200 0.001 0.000 0.906 123 S HN 0.540 nan 8.310 nan 0.000 0.528 124 P HA -0.165 nan 4.420 nan 0.000 0.221 124 P C 0.566 177.857 177.300 -0.015 0.000 1.145 124 P CA 1.482 64.573 63.100 -0.015 0.000 0.795 124 P CB -0.500 31.191 31.700 -0.014 0.000 0.775 125 N N -1.119 117.575 118.700 -0.010 0.000 2.235 125 N HA 0.090 4.830 4.740 0.000 0.000 0.209 125 N C 0.795 176.293 175.510 -0.020 0.000 1.122 125 N CA -0.523 52.519 53.050 -0.014 0.000 0.845 125 N CB -0.247 38.235 38.487 -0.007 0.000 1.004 125 N HN 0.082 nan 8.380 nan 0.000 0.499 126 I N 1.834 122.394 120.570 -0.017 0.000 2.845 126 I HA -0.084 4.086 4.170 0.000 0.000 0.296 126 I C -0.274 175.822 176.117 -0.035 0.000 1.216 126 I CA -0.097 61.190 61.300 -0.022 0.000 1.438 126 I CB 0.778 38.772 38.000 -0.010 0.000 1.342 126 I HN -0.080 nan 8.210 nan 0.000 0.577 127 V N 9.088 128.971 119.914 -0.052 0.000 2.368 127 V HA 0.270 4.391 4.120 0.000 0.000 0.266 127 V C 0.247 176.303 176.094 -0.063 0.000 1.045 127 V CA -0.212 62.051 62.300 -0.061 0.000 0.899 127 V CB 0.678 32.453 31.823 -0.080 0.000 1.006 127 V HN 0.424 nan 8.190 nan 0.000 0.470 128 I N 4.555 125.096 120.570 -0.048 0.000 2.354 128 I HA 0.709 4.879 4.170 0.000 0.000 0.292 128 I C 0.385 176.477 176.117 -0.042 0.000 0.989 128 I CA -0.335 60.941 61.300 -0.040 0.000 1.188 128 I CB 1.684 39.680 38.000 -0.007 0.000 1.342 128 I HN 0.619 nan 8.210 nan 0.000 0.457 129 A N 6.604 129.382 122.820 -0.069 0.000 2.337 129 A HA 0.785 5.105 4.320 0.000 0.000 0.329 129 A C -1.094 176.496 177.584 0.010 0.000 1.146 129 A CA -0.524 51.478 52.037 -0.059 0.000 0.800 129 A CB 1.389 20.287 19.000 -0.169 0.000 1.220 129 A HN 0.626 nan 8.150 nan 0.000 0.472 130 L N 2.302 123.599 121.223 0.124 0.000 2.296 130 L HA 0.661 5.001 4.340 0.000 0.000 0.286 130 L C 0.116 177.155 176.870 0.281 0.000 1.023 130 L CA 0.150 55.152 54.840 0.269 0.000 0.812 130 L CB 1.726 44.035 42.059 0.416 0.000 1.223 130 L HN 0.568 nan 8.230 nan 0.000 0.421 131 S N 3.571 119.373 115.700 0.169 0.000 2.438 131 S HA 0.707 5.177 4.470 0.000 0.000 0.316 131 S C 0.127 174.620 174.600 -0.179 0.000 1.084 131 S CA -0.312 57.877 58.200 -0.018 0.000 1.107 131 S CB 0.566 63.701 63.200 -0.108 0.000 0.981 131 S HN 0.958 nan 8.310 nan 0.000 0.466 132 G N 4.420 113.066 108.800 -0.258 0.000 2.663 132 G HA2 0.264 4.225 3.960 0.000 0.000 0.320 132 G HA3 0.264 4.225 3.960 0.000 0.000 0.320 132 G C -0.065 174.575 174.900 -0.432 0.000 0.937 132 G CA -0.560 44.080 45.100 -0.766 0.000 1.332 132 G HN 0.685 nan 8.290 nan 0.000 0.461 133 N N 1.165 119.614 118.700 -0.418 0.000 2.447 133 N HA 0.282 5.022 4.740 0.000 0.000 0.271 133 N C 0.802 176.230 175.510 -0.137 0.000 1.226 133 N CA -0.598 52.331 53.050 -0.201 0.000 0.980 133 N CB 0.554 38.955 38.487 -0.145 0.000 1.206 133 N HN 0.435 nan 8.380 nan 0.000 0.558 134 K N -0.915 119.440 120.400 -0.075 0.000 3.160 134 K HA -0.209 4.111 4.320 0.000 0.000 0.280 134 K C 0.220 176.802 176.600 -0.030 0.000 1.154 134 K CA 0.607 56.870 56.287 -0.040 0.000 0.822 134 K CB -1.993 30.490 32.500 -0.028 0.000 1.239 134 K HN 0.528 nan 8.250 nan 0.000 0.489 135 A N 1.371 124.169 122.820 -0.036 0.000 2.248 135 A HA -0.159 4.161 4.320 0.000 0.000 0.210 135 A C 1.739 179.323 177.584 -0.000 0.000 1.174 135 A CA 1.500 53.532 52.037 -0.009 0.000 0.750 135 A CB -0.246 18.749 19.000 -0.007 0.000 0.780 135 A HN 0.584 nan 8.150 nan 0.000 0.478 136 D N -0.373 120.024 120.400 -0.006 0.000 2.348 136 D HA -0.016 4.624 4.640 0.000 0.000 0.211 136 D C 0.759 177.060 176.300 0.002 0.000 0.998 136 D CA 0.195 54.193 54.000 -0.002 0.000 0.873 136 D CB -0.209 40.589 40.800 -0.004 0.000 0.925 136 D HN 0.485 nan 8.370 nan 0.000 0.524 137 L N 1.166 122.391 121.223 0.004 0.000 3.035 137 L HA 0.370 4.710 4.340 0.000 0.000 0.232 137 L C 1.873 178.751 176.870 0.014 0.000 1.341 137 L CA -0.457 54.388 54.840 0.008 0.000 1.177 137 L CB 0.306 42.370 42.059 0.008 0.000 1.555 137 L HN -0.056 nan 8.230 nan 0.000 0.473 138 A N 1.520 124.349 122.820 0.014 0.000 1.978 138 A HA -0.244 4.076 4.320 0.000 0.000 0.220 138 A C 1.997 179.592 177.584 0.018 0.000 1.170 138 A CA 2.076 54.125 52.037 0.020 0.000 0.636 138 A CB -0.578 18.431 19.000 0.015 0.000 0.810 138 A HN 0.779 nan 8.150 nan 0.000 0.448 139 N N -0.708 117.999 118.700 0.012 0.000 2.519 139 N HA -0.115 4.625 4.740 0.000 0.000 0.186 139 N C 0.857 176.375 175.510 0.013 0.000 1.062 139 N CA 1.419 54.476 53.050 0.011 0.000 0.910 139 N CB -0.187 38.304 38.487 0.008 0.000 0.958 139 N HN 0.487 nan 8.380 nan 0.000 0.445 140 K N -0.150 120.260 120.400 0.016 0.000 2.564 140 K HA 0.131 4.451 4.320 0.000 0.000 0.205 140 K C -0.351 176.264 176.600 0.025 0.000 1.053 140 K CA -0.541 55.757 56.287 0.019 0.000 1.072 140 K CB 0.733 33.243 32.500 0.017 0.000 0.822 140 K HN 0.144 nan 8.250 nan 0.000 0.497 141 R N 0.861 121.378 120.500 0.028 0.000 2.583 141 R HA -0.005 4.336 4.340 0.000 0.000 0.274 141 R C 0.322 176.640 176.300 0.031 0.000 0.998 141 R CA 0.648 56.770 56.100 0.037 0.000 1.081 141 R CB 0.551 30.877 30.300 0.043 0.000 0.940 141 R HN 0.234 nan 8.270 nan 0.000 0.413 142 A N 4.408 127.248 122.820 0.033 0.000 2.427 142 A HA 0.220 4.540 4.320 0.000 0.000 0.225 142 A C -0.539 177.039 177.584 -0.010 0.000 1.257 142 A CA -0.193 51.855 52.037 0.019 0.000 0.985 142 A CB 0.836 19.855 19.000 0.031 0.000 1.136 142 A HN 0.397 nan 8.150 nan 0.000 0.538 143 V N 2.448 122.353 119.914 -0.016 0.000 2.378 143 V HA 0.292 4.412 4.120 0.000 0.000 0.288 143 V C -1.271 174.767 176.094 -0.093 0.000 1.016 143 V CA -1.083 61.131 62.300 -0.143 0.000 0.840 143 V CB 1.451 33.135 31.823 -0.232 0.000 0.994 143 V HN 0.292 nan 8.190 nan 0.000 0.431 144 D N 2.896 123.225 120.400 -0.118 0.000 2.389 144 D HA 0.088 4.728 4.640 0.000 0.000 0.247 144 D C 0.760 177.070 176.300 0.016 0.000 1.128 144 D CA -0.056 53.938 54.000 -0.011 0.000 0.884 144 D CB 1.395 42.192 40.800 -0.006 0.000 1.194 144 D HN 0.464 nan 8.370 nan 0.000 0.441 145 F N 2.089 122.051 119.950 0.020 0.000 2.091 145 F HA -0.272 4.255 4.527 0.000 0.000 0.299 145 F C 2.114 177.942 175.800 0.048 0.000 1.103 145 F CA 1.633 59.705 58.000 0.119 0.000 1.228 145 F CB 0.247 39.341 39.000 0.156 0.000 0.984 145 F HN 0.257 nan 8.300 nan 0.000 0.477 146 Q N 0.143 120.109 119.800 0.278 0.000 2.369 146 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 146 Q C 2.146 178.136 176.000 -0.017 0.000 0.963 146 Q CA 1.153 57.059 55.803 0.172 0.000 0.894 146 Q CB -0.379 28.463 28.738 0.174 0.000 0.965 146 Q HN 0.648 nan 8.270 nan 0.000 0.475 147 E N 0.381 120.527 120.200 -0.089 0.000 2.046 147 E HA -0.105 4.245 4.350 0.000 0.000 0.190 147 E C 1.791 178.276 176.600 -0.192 0.000 0.982 147 E CA 0.823 57.148 56.400 -0.124 0.000 0.800 147 E CB 0.144 29.739 29.700 -0.175 0.000 0.756 147 E HN 0.264 nan 8.360 nan 0.000 0.449 148 A N 0.900 123.432 122.820 -0.479 0.000 1.902 148 A HA -0.248 4.073 4.320 0.000 0.000 0.217 148 A C 2.103 179.252 177.584 -0.724 0.000 1.181 148 A CA 1.810 53.461 52.037 -0.644 0.000 0.623 148 A CB -0.587 17.761 19.000 -1.087 0.000 0.818 148 A HN 0.274 nan 8.150 nan 0.000 0.443 149 Q N 0.286 119.645 119.800 -0.735 0.000 2.119 149 Q HA -0.084 4.257 4.340 0.000 0.000 0.201 149 Q C 2.135 178.047 176.000 -0.146 0.000 0.972 149 Q CA 2.219 57.778 55.803 -0.407 0.000 0.847 149 Q CB -0.507 28.177 28.738 -0.091 0.000 0.903 149 Q HN 0.535 nan 8.270 nan 0.000 0.433 150 S N -0.394 115.257 115.700 -0.083 0.000 2.356 150 S HA -0.161 4.309 4.470 0.000 0.000 0.223 150 S C 1.543 176.136 174.600 -0.012 0.000 1.032 150 S CA 1.196 59.385 58.200 -0.018 0.000 1.005 150 S CB -0.720 62.488 63.200 0.013 0.000 0.867 150 S HN 0.624 nan 8.310 nan 0.000 0.449 151 Y N 2.607 122.855 120.300 -0.086 0.000 2.165 151 Y HA -0.203 4.348 4.550 0.000 0.000 0.286 151 Y C 2.370 178.218 175.900 -0.087 0.000 1.155 151 Y CA 1.086 59.140 58.100 -0.077 0.000 1.164 151 Y CB -0.891 37.537 38.460 -0.054 0.000 0.978 151 Y HN 0.194 nan 8.280 nan 0.000 0.513 152 A N 0.210 122.869 122.820 -0.268 0.000 1.877 152 A HA -0.189 4.131 4.320 0.000 0.000 0.216 152 A C 1.996 179.455 177.584 -0.208 0.000 1.186 152 A CA 1.988 53.862 52.037 -0.272 0.000 0.620 152 A CB -0.878 18.065 19.000 -0.094 0.000 0.822 152 A HN 0.562 nan 8.150 nan 0.000 0.443 153 D N 0.273 120.597 120.400 -0.127 0.000 2.117 153 D HA -0.113 4.527 4.640 0.000 0.000 0.198 153 D C 1.077 177.309 176.300 -0.113 0.000 0.982 153 D CA 1.340 55.291 54.000 -0.081 0.000 0.828 153 D CB -0.471 40.310 40.800 -0.031 0.000 0.967 153 D HN 0.361 nan 8.370 nan 0.000 0.464 154 D N 0.219 120.533 120.400 -0.144 0.000 2.351 154 D HA -0.061 4.579 4.640 0.000 0.000 0.216 154 D C 0.897 177.088 176.300 -0.182 0.000 0.968 154 D CA 0.619 54.538 54.000 -0.134 0.000 0.899 154 D CB -0.082 40.653 40.800 -0.108 0.000 0.907 154 D HN 0.239 nan 8.370 nan 0.000 0.514 155 N N -0.531 118.006 118.700 -0.272 0.000 2.197 155 N HA 0.015 4.755 4.740 0.000 0.000 0.228 155 N C -0.504 174.894 175.510 -0.186 0.000 1.212 155 N CA 0.026 52.913 53.050 -0.272 0.000 0.883 155 N CB 1.067 39.261 38.487 -0.490 0.000 1.107 155 N HN -0.225 nan 8.380 nan 0.000 0.519 156 S N 0.745 116.362 115.700 -0.138 0.000 3.641 156 S HA -0.160 4.310 4.470 0.000 0.000 0.346 156 S C 0.056 174.611 174.600 -0.075 0.000 1.074 156 S CA 0.494 58.643 58.200 -0.086 0.000 1.026 156 S CB -1.694 61.466 63.200 -0.066 0.000 0.908 156 S HN 0.338 nan 8.310 nan 0.000 0.479 157 L N 0.647 121.817 121.223 -0.089 0.000 2.322 157 L HA 0.562 4.902 4.340 0.000 0.000 0.279 157 L C 0.339 177.217 176.870 0.013 0.000 1.036 157 L CA -1.197 53.618 54.840 -0.042 0.000 0.807 157 L CB 0.594 42.623 42.059 -0.051 0.000 1.226 157 L HN 0.018 nan 8.230 nan 0.000 0.433 158 L N 2.802 124.038 121.223 0.021 0.000 2.426 158 L HA 0.302 4.642 4.340 0.000 0.000 0.271 158 L C -0.245 176.702 176.870 0.128 0.000 1.169 158 L CA 0.845 55.711 54.840 0.043 0.000 0.836 158 L CB 0.068 42.120 42.059 -0.013 0.000 1.112 158 L HN 0.363 nan 8.230 nan 0.000 0.465 162 T N -1.579 112.901 114.554 -0.123 0.000 2.883 162 T HA 0.717 5.067 4.350 0.000 0.000 0.296 162 T C -0.802 173.863 174.700 -0.058 0.000 1.117 162 T CA -0.892 61.157 62.100 -0.084 0.000 1.006 162 T CB 1.924 70.737 68.868 -0.092 0.000 1.191 162 T HN 0.217 nan 8.240 nan 0.000 0.508 163 S N -0.363 115.320 115.700 -0.029 0.000 2.779 163 S HA 0.601 5.071 4.470 0.000 0.000 0.293 163 S C 1.054 175.654 174.600 -0.001 0.000 1.150 163 S CA -0.141 58.048 58.200 -0.019 0.000 1.057 163 S CB 0.688 63.880 63.200 -0.012 0.000 1.021 163 S HN 1.128 nan 8.310 nan 0.000 0.485 164 A N 5.012 127.833 122.820 0.002 0.000 1.969 164 A HA -0.009 4.311 4.320 0.000 0.000 0.218 164 A C 1.998 179.590 177.584 0.013 0.000 1.169 164 A CA 1.576 53.625 52.037 0.019 0.000 0.635 164 A CB -0.432 18.579 19.000 0.019 0.000 0.810 164 A HN 0.818 nan 8.150 nan 0.000 0.445 165 K N -0.293 120.109 120.400 0.004 0.000 1.985 165 K HA -0.171 4.149 4.320 0.000 0.000 0.210 165 K C 2.041 178.642 176.600 0.002 0.000 1.047 165 K CA 2.146 58.434 56.287 0.002 0.000 0.932 165 K CB -0.344 32.155 32.500 -0.001 0.000 0.716 165 K HN 0.571 nan 8.250 nan 0.000 0.439 166 T N -1.621 112.934 114.554 0.002 0.000 3.081 166 T HA 0.085 4.435 4.350 0.000 0.000 0.255 166 T C 0.528 175.231 174.700 0.005 0.000 1.113 166 T CA 0.516 62.616 62.100 0.001 0.000 1.082 166 T CB -0.435 68.433 68.868 -0.001 0.000 0.939 166 T HN 0.575 nan 8.240 nan 0.000 0.506 170 V N 1.157 121.121 119.914 0.082 0.000 2.244 170 V HA -0.161 3.959 4.120 0.000 0.000 0.244 170 V C 2.001 178.270 176.094 0.291 0.000 1.042 170 V CA 1.639 64.040 62.300 0.169 0.000 1.006 170 V CB -0.267 31.669 31.823 0.189 0.000 0.641 170 V HN 0.291 nan 8.190 nan 0.000 0.446 171 N N 0.684 119.558 118.700 0.291 0.000 2.069 171 N HA -0.172 4.568 4.740 0.000 0.000 0.191 171 N C 1.795 177.458 175.510 0.255 0.000 1.031 171 N CA 1.699 54.968 53.050 0.365 0.000 0.852 171 N CB -0.381 38.253 38.487 0.245 0.000 1.018 171 N HN 0.660 nan 8.380 nan 0.000 0.423 172 E N 0.737 121.020 120.200 0.139 0.000 2.208 172 E HA -0.094 4.256 4.350 0.000 0.000 0.193 172 E C 2.062 178.680 176.600 0.030 0.000 0.988 172 E CA 0.347 56.796 56.400 0.082 0.000 0.828 172 E CB -0.493 29.232 29.700 0.041 0.000 0.763 172 E HN 0.434 nan 8.360 nan 0.000 0.478 173 I N 0.001 120.555 120.570 -0.027 0.000 2.439 173 I HA -0.093 4.077 4.170 0.000 0.000 0.251 173 I C 0.716 176.680 176.117 -0.255 0.000 1.139 173 I CA 0.247 61.450 61.300 -0.162 0.000 1.438 173 I CB 0.144 37.990 38.000 -0.256 0.000 1.085 173 I HN -0.170 nan 8.210 nan 0.000 0.427 177 I N 1.224 121.795 120.570 0.002 0.000 2.142 177 I HA -0.233 3.937 4.170 0.000 0.000 0.240 177 I C 2.955 179.132 176.117 0.101 0.000 1.078 177 I CA 1.545 62.848 61.300 0.006 0.000 1.343 177 I CB -0.326 37.624 38.000 -0.085 0.000 1.046 177 I HN 0.422 nan 8.210 nan 0.000 0.405 178 A N 0.758 123.734 122.820 0.259 0.000 1.948 178 A HA -0.319 4.001 4.320 0.000 0.000 0.220 178 A C 2.349 179.956 177.584 0.039 0.000 1.177 178 A CA 2.315 54.456 52.037 0.173 0.000 0.636 178 A CB -0.677 18.425 19.000 0.169 0.000 0.815 178 A HN 0.430 nan 8.150 nan 0.000 0.449 179 K N -0.736 119.692 120.400 0.047 0.000 2.209 179 K HA -0.126 4.194 4.320 0.000 0.000 0.204 179 K C 1.472 178.067 176.600 -0.009 0.000 1.048 179 K CA 1.339 57.637 56.287 0.019 0.000 0.940 179 K CB 0.004 32.520 32.500 0.026 0.000 0.729 179 K HN 0.235 nan 8.250 nan 0.000 0.451 180 K N 0.395 120.780 120.400 -0.025 0.000 2.361 180 K HA 0.113 4.434 4.320 0.000 0.000 0.196 180 K C 0.465 177.010 176.600 -0.091 0.000 1.039 180 K CA 0.174 56.434 56.287 -0.046 0.000 1.001 180 K CB 0.140 32.614 32.500 -0.044 0.000 0.795 180 K HN 0.181 nan 8.250 nan 0.000 0.495 181 L N 2.460 123.590 121.223 -0.154 0.000 2.417 181 L HA 0.136 4.476 4.340 0.000 0.000 0.268 181 L C -2.008 174.747 176.870 -0.192 0.000 1.158 181 L CA -1.885 52.761 54.840 -0.324 0.000 0.819 181 L CB -0.062 41.564 42.059 -0.721 0.000 1.112 181 L HN -0.141 nan 8.230 nan 0.000 0.458 182 P HA 0.010 nan 4.420 nan 0.000 0.267 182 P C -0.625 176.744 177.300 0.114 0.000 1.201 182 P CA -0.039 63.081 63.100 0.033 0.000 0.775 182 P CB 0.424 32.184 31.700 0.100 0.000 0.854 183 K N 0.000 120.453 120.400 0.088 0.000 2.780 183 K HA 0.000 4.320 4.320 0.000 0.000 0.191 183 K CA 0.000 56.339 56.287 0.087 0.000 0.838 183 K CB 0.000 32.564 32.500 0.106 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543