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 3b6b_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.931 174.900 0.052 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1 L N 1.498 122.751 121.223 0.050 0.000 2.559 1 L HA 0.418 4.757 4.340 -0.003 0.000 0.274 1 L C 0.404 177.312 176.870 0.064 0.000 1.205 1 L CA 0.954 55.833 54.840 0.064 0.000 0.907 1 L CB 0.468 42.558 42.059 0.050 0.000 1.153 1 L HN 0.607 nan 8.230 nan 0.000 0.490 2 Q N 4.860 124.710 119.800 0.083 0.000 2.495 2 Q HA 0.609 4.947 4.340 -0.003 0.000 0.287 2 Q C -1.126 174.915 176.000 0.068 0.000 1.078 2 Q CA -1.070 54.771 55.803 0.064 0.000 0.793 2 Q CB 2.420 31.189 28.738 0.052 0.000 1.459 2 Q HN 0.533 nan 8.270 nan 0.000 0.422 3 R N 0.382 120.912 120.500 0.049 0.000 2.637 3 R HA 0.656 4.994 4.340 -0.003 0.000 0.291 3 R C -0.793 175.530 176.300 0.039 0.000 0.963 3 R CA -0.580 55.547 56.100 0.046 0.000 0.901 3 R CB 2.267 32.585 30.300 0.030 0.000 1.160 3 R HN 0.539 nan 8.270 nan 0.000 0.457 4 T N 1.399 115.980 114.554 0.045 0.000 2.896 4 T HA 0.476 4.825 4.350 -0.003 0.000 0.297 4 T C -1.522 173.234 174.700 0.094 0.000 1.108 4 T CA -0.680 61.448 62.100 0.048 0.000 1.004 4 T CB 1.556 70.413 68.868 -0.017 0.000 1.159 4 T HN 0.387 nan 8.240 nan 0.000 0.499 5 L N 4.043 125.344 121.223 0.130 0.000 2.295 5 L HA 0.836 5.174 4.340 -0.003 0.000 0.285 5 L C -1.186 175.794 176.870 0.183 0.000 1.035 5 L CA -0.330 54.625 54.840 0.192 0.000 0.806 5 L CB 1.272 43.511 42.059 0.300 0.000 1.214 5 L HN 0.453 nan 8.230 nan 0.000 0.426 6 V N 6.214 126.230 119.914 0.171 0.000 2.540 6 V HA 0.463 4.582 4.120 -0.003 0.000 0.302 6 V C -0.288 175.846 176.094 0.068 0.000 1.035 6 V CA -0.578 61.817 62.300 0.158 0.000 0.873 6 V CB 1.890 33.878 31.823 0.274 0.000 0.992 6 V HN 0.595 nan 8.190 nan 0.000 0.428 7 L N 5.357 126.610 121.223 0.050 0.000 2.313 7 L HA 0.573 4.911 4.340 -0.003 0.000 0.283 7 L C -0.660 176.223 176.870 0.023 0.000 1.013 7 L CA -0.676 54.103 54.840 -0.103 0.000 0.816 7 L CB 1.741 43.622 42.059 -0.298 0.000 1.236 7 L HN 0.388 nan 8.230 nan 0.000 0.419 8 I N 3.304 123.905 120.570 0.051 0.000 2.312 8 I HA 0.268 4.436 4.170 -0.003 0.000 0.291 8 I C 0.378 176.592 176.117 0.161 0.000 1.031 8 I CA -0.319 61.047 61.300 0.111 0.000 1.293 8 I CB 0.933 39.006 38.000 0.122 0.000 1.403 8 I HN 0.605 nan 8.210 nan 0.000 0.484 9 K N 7.345 127.829 120.400 0.139 0.000 2.098 9 K HA 0.314 4.632 4.320 -0.003 0.000 0.244 9 K C -1.553 175.148 176.600 0.170 0.000 1.014 9 K CA -1.373 54.969 56.287 0.092 0.000 0.917 9 K CB 0.611 33.203 32.500 0.153 0.000 1.072 9 K HN 0.182 nan 8.250 nan 0.000 0.477 10 P HA -0.208 nan 4.420 nan 0.000 0.219 10 P C 0.407 177.828 177.300 0.201 0.000 1.146 10 P CA 1.311 64.407 63.100 -0.006 0.000 0.808 10 P CB 0.075 31.559 31.700 -0.359 0.000 0.779 11 D N -0.233 120.345 120.400 0.297 0.000 2.218 11 D HA -0.130 4.508 4.640 -0.003 0.000 0.204 11 D C 1.745 178.159 176.300 0.190 0.000 0.976 11 D CA 1.394 55.574 54.000 0.300 0.000 0.853 11 D CB -1.059 39.941 40.800 0.333 0.000 0.939 11 D HN 0.120 nan 8.370 nan 0.000 0.481 12 A N 0.103 123.022 122.820 0.165 0.000 1.930 12 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 12 A C 2.034 179.586 177.584 -0.054 0.000 1.175 12 A CA 0.826 52.875 52.037 0.019 0.000 0.627 12 A CB -0.969 17.991 19.000 -0.066 0.000 0.815 12 A HN 0.184 nan 8.150 nan 0.000 0.443 13 F N -0.162 119.825 119.950 0.062 0.000 2.113 13 F HA -0.086 4.443 4.527 0.002 0.000 0.297 13 F C 2.375 178.210 175.800 0.059 0.000 1.103 13 F CA 1.591 59.631 58.000 0.068 0.000 1.248 13 F CB -0.503 38.543 39.000 0.076 0.000 0.999 13 F HN 0.275 nan 8.300 nan 0.000 0.475 14 E N 0.889 121.236 120.200 0.245 0.000 2.130 14 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 14 E C 1.750 178.411 176.600 0.101 0.000 0.998 14 E CA 1.555 58.047 56.400 0.153 0.000 0.806 14 E CB -0.155 29.631 29.700 0.143 0.000 0.738 14 E HN 0.277 nan 8.360 nan 0.000 0.459 15 R N -0.590 119.959 120.500 0.082 0.000 2.359 15 R HA 0.245 4.583 4.340 -0.003 0.000 0.231 15 R C -0.099 176.213 176.300 0.020 0.000 0.913 15 R CA 0.624 56.751 56.100 0.046 0.000 1.075 15 R CB 0.309 30.633 30.300 0.040 0.000 1.087 15 R HN -0.039 nan 8.270 nan 0.000 0.515 16 S N 0.696 116.404 115.700 0.013 0.000 3.706 16 S HA -0.133 4.335 4.470 -0.003 0.000 0.363 16 S C 0.391 174.963 174.600 -0.046 0.000 0.999 16 S CA 0.460 58.650 58.200 -0.018 0.000 1.143 16 S CB -1.286 61.916 63.200 0.004 0.000 0.902 16 S HN 0.408 nan 8.310 nan 0.000 0.476 17 L N -0.690 120.487 121.223 -0.075 0.000 2.906 17 L HA 0.179 4.517 4.340 -0.003 0.000 0.255 17 L C 1.860 178.659 176.870 -0.117 0.000 1.166 17 L CA -0.081 54.717 54.840 -0.071 0.000 0.977 17 L CB 0.258 42.294 42.059 -0.039 0.000 1.313 17 L HN 0.320 nan 8.230 nan 0.000 0.549 18 V N 0.782 120.565 119.914 -0.217 0.000 2.255 18 V HA -0.344 3.774 4.120 -0.003 0.000 0.247 18 V C 2.740 178.760 176.094 -0.124 0.000 1.051 18 V CA 2.343 64.478 62.300 -0.275 0.000 1.018 18 V CB -0.663 30.847 31.823 -0.521 0.000 0.641 18 V HN 0.564 nan 8.190 nan 0.000 0.445 19 A N -0.117 122.649 122.820 -0.089 0.000 1.898 19 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 19 A C 2.189 179.759 177.584 -0.022 0.000 1.181 19 A CA 1.928 53.943 52.037 -0.038 0.000 0.620 19 A CB -0.537 18.445 19.000 -0.029 0.000 0.819 19 A HN 0.604 nan 8.150 nan 0.000 0.442 20 E N 0.484 120.666 120.200 -0.030 0.000 2.085 20 E HA -0.189 4.160 4.350 -0.003 0.000 0.194 20 E C 1.640 178.231 176.600 -0.015 0.000 0.994 20 E CA 1.826 58.214 56.400 -0.020 0.000 0.801 20 E CB -0.423 29.264 29.700 -0.022 0.000 0.743 20 E HN 0.650 nan 8.360 nan 0.000 0.453 21 I N -0.200 120.358 120.570 -0.020 0.000 2.163 21 I HA -0.257 3.911 4.170 -0.003 0.000 0.240 21 I C 2.584 178.706 176.117 0.008 0.000 1.081 21 I CA 1.289 62.583 61.300 -0.010 0.000 1.353 21 I CB -0.297 37.697 38.000 -0.011 0.000 1.054 21 I HN 0.193 nan 8.210 nan 0.000 0.407 22 M N 0.343 119.961 119.600 0.031 0.000 2.159 22 M HA -0.135 4.344 4.480 -0.003 0.000 0.263 22 M C 2.342 178.678 176.300 0.060 0.000 1.063 22 M CA 1.944 57.297 55.300 0.088 0.000 1.110 22 M CB -0.840 31.823 32.600 0.105 0.000 1.374 22 M HN 0.400 nan 8.290 nan 0.000 0.411 23 G N 0.076 108.894 108.800 0.030 0.000 2.422 23 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.218 23 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.218 23 G C 1.639 176.544 174.900 0.009 0.000 1.146 23 G CA 0.533 45.645 45.100 0.021 0.000 0.769 23 G HN 0.382 nan 8.290 nan 0.000 0.547 24 R N -0.321 120.177 120.500 -0.002 0.000 2.115 24 R HA 0.118 4.456 4.340 -0.003 0.000 0.230 24 R C 2.484 178.776 176.300 -0.013 0.000 1.111 24 R CA 0.851 56.945 56.100 -0.009 0.000 0.976 24 R CB -0.248 30.043 30.300 -0.015 0.000 0.870 24 R HN 0.399 nan 8.270 nan 0.000 0.445 25 I N 0.087 120.628 120.570 -0.048 0.000 2.286 25 I HA -0.197 3.972 4.170 -0.003 0.000 0.245 25 I C 2.443 178.559 176.117 -0.001 0.000 1.104 25 I CA 1.064 62.301 61.300 -0.104 0.000 1.397 25 I CB -0.232 37.505 38.000 -0.439 0.000 1.072 25 I HN 0.214 nan 8.210 nan 0.000 0.417 26 E N 1.667 121.881 120.200 0.024 0.000 2.085 26 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 26 E C 2.050 178.661 176.600 0.019 0.000 0.994 26 E CA 1.399 57.835 56.400 0.060 0.000 0.801 26 E CB 0.107 29.849 29.700 0.070 0.000 0.743 26 E HN 0.362 nan 8.360 nan 0.000 0.453 27 K N 0.081 120.486 120.400 0.007 0.000 2.283 27 K HA -0.136 4.182 4.320 -0.003 0.000 0.202 27 K C 1.863 178.443 176.600 -0.034 0.000 1.048 27 K CA 0.931 57.211 56.287 -0.011 0.000 0.948 27 K CB 0.032 32.528 32.500 -0.007 0.000 0.742 27 K HN -0.114 nan 8.250 nan 0.000 0.458 28 K N 1.070 121.457 120.400 -0.022 0.000 2.487 28 K HA 0.003 4.322 4.320 -0.003 0.000 0.192 28 K C -0.037 176.379 176.600 -0.306 0.000 1.027 28 K CA 0.332 56.576 56.287 -0.073 0.000 1.054 28 K CB -0.230 32.328 32.500 0.097 0.000 0.824 28 K HN 0.153 nan 8.250 nan 0.000 0.510 29 N N -0.831 117.734 118.700 -0.225 0.000 2.882 29 N HA -0.183 4.555 4.740 -0.003 0.000 0.249 29 N C -1.182 174.098 175.510 -0.384 0.000 1.079 29 N CA -0.045 52.841 53.050 -0.274 0.000 0.800 29 N CB -1.045 37.271 38.487 -0.285 0.000 1.124 29 N HN 0.070 nan 8.380 nan 0.000 0.557 30 F N 1.344 121.276 119.950 -0.030 0.000 2.384 30 F HA 0.391 4.914 4.527 -0.005 0.000 0.338 30 F C 0.974 176.848 175.800 0.122 0.000 1.103 30 F CA -0.053 57.951 58.000 0.007 0.000 1.157 30 F CB 0.777 39.712 39.000 -0.108 0.000 1.167 30 F HN -0.252 nan 8.300 nan 0.000 0.529 31 K N 3.636 124.253 120.400 0.361 0.000 2.182 31 K HA 0.470 4.788 4.320 -0.003 0.000 0.262 31 K C -0.500 176.256 176.600 0.260 0.000 0.957 31 K CA -0.553 55.886 56.287 0.252 0.000 0.842 31 K CB 2.045 34.623 32.500 0.130 0.000 1.099 31 K HN 0.550 nan 8.250 nan 0.000 0.438 32 I N 2.403 123.045 120.570 0.121 0.000 2.471 32 I HA -0.049 4.120 4.170 -0.003 0.000 0.286 32 I C 1.331 177.397 176.117 -0.084 0.000 1.079 32 I CA -0.118 61.120 61.300 -0.104 0.000 1.398 32 I CB 0.683 38.609 38.000 -0.124 0.000 1.403 32 I HN 0.267 nan 8.210 nan 0.000 0.530 33 V N 4.292 124.116 119.914 -0.150 0.000 2.788 33 V HA 0.065 4.183 4.120 -0.003 0.000 0.241 33 V C 0.567 176.549 176.094 -0.186 0.000 1.083 33 V CA 0.898 63.120 62.300 -0.130 0.000 1.103 33 V CB 0.497 32.246 31.823 -0.125 0.000 0.800 33 V HN 0.901 nan 8.190 nan 0.000 0.476 34 S N -0.669 114.845 115.700 -0.310 0.000 2.596 34 S HA 0.791 5.259 4.470 -0.003 0.000 0.270 34 S C -0.954 173.493 174.600 -0.255 0.000 1.155 34 S CA -0.621 57.391 58.200 -0.314 0.000 0.827 34 S CB 2.688 65.580 63.200 -0.513 0.000 1.130 34 S HN 0.174 nan 8.310 nan 0.000 0.467 35 M N 1.023 120.662 119.600 0.065 0.000 2.365 35 M HA 0.525 5.004 4.480 -0.003 0.000 0.288 35 M C -2.480 174.003 176.300 0.304 0.000 1.152 35 M CA -0.230 55.204 55.300 0.222 0.000 0.948 35 M CB 1.900 34.537 32.600 0.061 0.000 1.729 35 M HN 0.838 nan 8.290 nan 0.000 0.487 36 K N 3.217 123.789 120.400 0.287 0.000 2.378 36 K HA 0.527 4.845 4.320 -0.003 0.000 0.252 36 K C -1.807 174.745 176.600 -0.080 0.000 0.931 36 K CA -0.590 55.669 56.287 -0.047 0.000 0.794 36 K CB 2.710 34.994 32.500 -0.360 0.000 1.181 36 K HN 0.574 nan 8.250 nan 0.000 0.425 37 F N 2.312 122.081 119.950 -0.301 0.000 2.420 37 F HA 0.462 4.987 4.527 -0.004 0.000 0.342 37 F C -1.384 174.187 175.800 -0.381 0.000 1.113 37 F CA -0.510 57.377 58.000 -0.187 0.000 1.059 37 F CB 0.704 39.661 39.000 -0.072 0.000 1.128 37 F HN 0.467 nan 8.300 nan 0.000 0.475 38 W N 5.569 126.333 121.300 -0.893 0.000 2.424 38 W HA 0.323 4.980 4.660 -0.004 0.000 0.318 38 W C 1.005 176.891 176.519 -1.055 0.000 1.016 38 W CA -0.556 56.377 57.345 -0.686 0.000 1.268 38 W CB 1.517 30.762 29.460 -0.359 0.000 1.297 38 W HN 0.642 nan 8.180 nan 0.000 0.428 39 S N 1.401 116.740 115.700 -0.602 0.000 2.382 39 S HA -0.130 4.339 4.470 -0.003 0.000 0.228 39 S C 0.622 175.064 174.600 -0.264 0.000 1.027 39 S CA 0.989 58.952 58.200 -0.394 0.000 0.991 39 S CB 0.106 63.291 63.200 -0.025 0.000 0.823 39 S HN 0.463 nan 8.310 nan 0.000 0.469 40 K N 0.562 120.876 120.400 -0.143 0.000 2.619 40 K HA 0.576 4.895 4.320 -0.003 0.000 0.251 40 K C -1.204 175.370 176.600 -0.043 0.000 0.987 40 K CA -0.454 55.763 56.287 -0.116 0.000 0.844 40 K CB 1.678 34.129 32.500 -0.082 0.000 1.237 40 K HN 0.257 nan 8.250 nan 0.000 0.447 41 A N 4.895 127.653 122.820 -0.104 0.000 2.477 41 A HA 0.334 4.652 4.320 -0.003 0.000 0.246 41 A C -2.278 175.211 177.584 -0.157 0.000 1.078 41 A CA -0.964 50.969 52.037 -0.173 0.000 0.770 41 A CB -0.362 18.461 19.000 -0.295 0.000 1.011 41 A HN 0.498 nan 8.150 nan 0.000 0.494 42 P HA 0.051 nan 4.420 nan 0.000 0.261 42 P C 0.868 178.056 177.300 -0.188 0.000 1.183 42 P CA 0.057 63.069 63.100 -0.146 0.000 0.761 42 P CB 0.446 32.056 31.700 -0.150 0.000 0.785 43 R N 4.609 125.034 120.500 -0.125 0.000 2.117 43 R HA -0.252 4.086 4.340 -0.003 0.000 0.243 43 R C 1.980 178.211 176.300 -0.115 0.000 1.143 43 R CA 1.835 57.869 56.100 -0.110 0.000 0.968 43 R CB -0.433 29.823 30.300 -0.073 0.000 0.863 43 R HN 0.530 nan 8.270 nan 0.000 0.444 44 N N 0.191 118.818 118.700 -0.122 0.000 2.069 44 N HA -0.202 4.536 4.740 -0.003 0.000 0.191 44 N C 1.583 176.975 175.510 -0.198 0.000 1.031 44 N CA 1.377 54.356 53.050 -0.119 0.000 0.852 44 N CB -0.005 38.415 38.487 -0.111 0.000 1.018 44 N HN 0.145 nan 8.380 nan 0.000 0.423 45 L N 1.591 122.606 121.223 -0.346 0.000 2.042 45 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 45 L C 2.372 178.941 176.870 -0.501 0.000 1.076 45 L CA 1.059 55.517 54.840 -0.637 0.000 0.749 45 L CB -0.767 40.663 42.059 -1.048 0.000 0.893 45 L HN 0.290 nan 8.230 nan 0.000 0.432 46 I N -0.629 119.789 120.570 -0.255 0.000 2.252 46 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 46 I C 2.420 178.601 176.117 0.107 0.000 1.102 46 I CA 1.216 62.510 61.300 -0.010 0.000 1.385 46 I CB -1.065 36.929 38.000 -0.010 0.000 1.064 46 I HN 0.408 nan 8.210 nan 0.000 0.414 47 E N 0.303 120.540 120.200 0.063 0.000 2.106 47 E HA -0.227 4.122 4.350 -0.003 0.000 0.192 47 E C 2.186 178.928 176.600 0.238 0.000 0.984 47 E CA 0.890 57.437 56.400 0.246 0.000 0.806 47 E CB -0.103 29.732 29.700 0.224 0.000 0.750 47 E HN 0.553 nan 8.360 nan 0.000 0.458 48 Q N -0.260 119.568 119.800 0.048 0.000 2.050 48 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 48 Q C 2.106 178.104 176.000 -0.003 0.000 0.980 48 Q CA 1.580 57.373 55.803 -0.016 0.000 0.840 48 Q CB -0.202 28.450 28.738 -0.142 0.000 0.898 48 Q HN 0.402 nan 8.270 nan 0.000 0.424 49 H N -0.749 118.243 119.070 -0.130 0.000 2.319 49 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 49 H C 0.484 175.680 175.328 -0.220 0.000 1.092 49 H CA 1.681 57.610 56.048 -0.199 0.000 1.302 49 H CB 0.083 29.714 29.762 -0.218 0.000 1.373 49 H HN 0.240 nan 8.280 nan 0.000 0.497 50 Y N 1.007 121.494 120.300 0.313 0.000 2.683 50 Y HA 0.087 4.634 4.550 -0.004 0.000 0.297 50 Y C 1.797 177.996 175.900 0.498 0.000 1.147 50 Y CA -0.259 58.097 58.100 0.427 0.000 1.274 50 Y CB 0.145 38.826 38.460 0.368 0.000 1.143 50 Y HN 0.327 nan 8.280 nan 0.000 0.527 51 K N 0.258 120.861 120.400 0.340 0.000 2.089 51 K HA -0.271 4.047 4.320 -0.003 0.000 0.210 51 K C 1.062 177.691 176.600 0.048 0.000 1.048 51 K CA 2.230 58.602 56.287 0.142 0.000 0.926 51 K CB -0.322 32.202 32.500 0.041 0.000 0.714 51 K HN 0.392 nan 8.250 nan 0.000 0.448 52 E N 0.153 120.398 120.200 0.075 0.000 2.401 52 E HA -0.134 4.214 4.350 -0.003 0.000 0.199 52 E C 1.207 177.696 176.600 -0.184 0.000 1.023 52 E CA 0.731 57.081 56.400 -0.083 0.000 0.859 52 E CB -0.060 29.555 29.700 -0.141 0.000 0.780 52 E HN 0.573 nan 8.360 nan 0.000 0.523 53 H N -0.991 118.145 119.070 0.109 0.000 2.652 53 H HA 0.120 4.674 4.556 -0.003 0.000 0.274 53 H C 1.998 177.222 175.328 -0.174 0.000 1.021 53 H CA 0.611 56.721 56.048 0.103 0.000 1.187 53 H CB 0.592 30.600 29.762 0.410 0.000 1.505 53 H HN 0.130 nan 8.280 nan 0.000 0.530 54 S N 0.784 116.221 115.700 -0.437 0.000 2.440 54 S HA -0.124 4.344 4.470 -0.003 0.000 0.238 54 S C 1.351 175.606 174.600 -0.576 0.000 1.010 54 S CA 1.008 58.531 58.200 -1.129 0.000 0.972 54 S CB 0.065 62.721 63.200 -0.907 0.000 0.774 54 S HN 0.257 nan 8.310 nan 0.000 0.501 55 E N 0.786 120.797 120.200 -0.315 0.000 2.481 55 E HA 0.244 4.593 4.350 -0.003 0.000 0.198 55 E C 0.126 176.619 176.600 -0.178 0.000 1.027 55 E CA 0.079 56.356 56.400 -0.205 0.000 0.900 55 E CB -0.017 29.592 29.700 -0.151 0.000 0.993 55 E HN 0.610 nan 8.360 nan 0.000 0.482 56 Q N 0.369 120.023 119.800 -0.244 0.000 2.260 56 Q HA 0.162 4.500 4.340 -0.003 0.000 0.242 56 Q C 1.334 177.142 176.000 -0.320 0.000 0.932 56 Q CA -0.013 55.574 55.803 -0.359 0.000 0.891 56 Q CB 1.444 29.733 28.738 -0.748 0.000 1.222 56 Q HN 0.084 nan 8.270 nan 0.000 0.453 57 S N 0.481 116.044 115.700 -0.228 0.000 2.447 57 S HA -0.174 4.295 4.470 -0.003 0.000 0.233 57 S C 1.437 176.034 174.600 -0.004 0.000 1.006 57 S CA 1.295 59.454 58.200 -0.069 0.000 0.957 57 S CB -0.430 62.775 63.200 0.007 0.000 0.773 57 S HN 0.689 nan 8.310 nan 0.000 0.507 58 Y N -0.866 119.486 120.300 0.088 0.000 2.466 58 Y HA 0.448 4.997 4.550 -0.002 0.000 0.272 58 Y C 1.567 177.501 175.900 0.057 0.000 1.169 58 Y CA -1.536 56.593 58.100 0.048 0.000 1.285 58 Y CB -0.954 37.511 38.460 0.009 0.000 1.078 58 Y HN 0.185 nan 8.280 nan 0.000 0.523 59 F N 2.282 122.175 119.950 -0.096 0.000 2.043 59 F HA -0.288 4.238 4.527 -0.003 0.000 0.297 59 F C 2.006 177.831 175.800 0.042 0.000 1.121 59 F CA 2.276 60.269 58.000 -0.012 0.000 1.199 59 F CB -0.261 38.700 39.000 -0.066 0.000 0.968 59 F HN 0.075 nan 8.300 nan 0.000 0.478 60 N N 0.197 118.881 118.700 -0.026 0.000 2.270 60 N HA -0.151 4.587 4.740 -0.003 0.000 0.181 60 N C 1.323 176.773 175.510 -0.100 0.000 1.016 60 N CA 1.397 54.373 53.050 -0.125 0.000 0.870 60 N CB -0.416 38.091 38.487 0.033 0.000 0.979 60 N HN 0.373 nan 8.380 nan 0.000 0.431 61 D N 0.684 121.070 120.400 -0.023 0.000 2.149 61 D HA -0.091 4.548 4.640 -0.003 0.000 0.201 61 D C 1.638 177.932 176.300 -0.010 0.000 0.972 61 D CA 0.488 54.487 54.000 -0.002 0.000 0.835 61 D CB -0.396 40.419 40.800 0.026 0.000 0.966 61 D HN 0.297 nan 8.370 nan 0.000 0.476 62 N N 0.249 118.925 118.700 -0.040 0.000 2.120 62 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 62 N C 1.682 177.120 175.510 -0.120 0.000 1.024 62 N CA 0.994 53.994 53.050 -0.083 0.000 0.852 62 N CB -0.078 38.304 38.487 -0.175 0.000 1.003 62 N HN 0.137 nan 8.380 nan 0.000 0.424 63 C N 1.012 120.156 119.300 -0.261 0.000 2.432 63 C HA -0.081 4.377 4.460 -0.003 0.000 0.277 63 C C 2.275 177.186 174.990 -0.133 0.000 1.249 63 C CA 0.425 59.297 59.018 -0.244 0.000 1.725 63 C CB -1.097 26.411 27.740 -0.387 0.000 2.028 63 C HN 0.508 nan 8.230 nan 0.000 0.477 64 D N 0.062 120.408 120.400 -0.089 0.000 2.116 64 D HA -0.170 4.469 4.640 -0.003 0.000 0.193 64 D C 1.745 178.041 176.300 -0.006 0.000 0.998 64 D CA 1.310 55.286 54.000 -0.040 0.000 0.836 64 D CB -0.664 40.131 40.800 -0.008 0.000 0.951 64 D HN 0.586 nan 8.370 nan 0.000 0.449 65 F N 0.843 120.737 119.950 -0.094 0.000 2.095 65 F HA -0.230 4.295 4.527 -0.004 0.000 0.298 65 F C 2.160 177.917 175.800 -0.072 0.000 1.104 65 F CA 1.268 59.222 58.000 -0.077 0.000 1.232 65 F CB -0.060 38.888 39.000 -0.087 0.000 0.987 65 F HN -0.168 nan 8.300 nan 0.000 0.475 66 M N 0.706 120.079 119.600 -0.378 0.000 2.460 66 M HA -0.037 4.441 4.480 -0.003 0.000 0.263 66 M C 1.828 177.924 176.300 -0.340 0.000 1.071 66 M CA 1.148 56.179 55.300 -0.449 0.000 1.096 66 M CB -1.092 31.411 32.600 -0.161 0.000 1.408 66 M HN 0.325 nan 8.290 nan 0.000 0.463 67 V N -2.614 117.151 119.914 -0.249 0.000 3.483 67 V HA 0.158 4.276 4.120 -0.003 0.000 0.301 67 V C 1.669 177.657 176.094 -0.177 0.000 1.389 67 V CA 0.683 62.866 62.300 -0.194 0.000 1.101 67 V CB -0.880 30.863 31.823 -0.134 0.000 0.971 67 V HN 0.403 nan 8.190 nan 0.000 0.434 68 S N -0.199 115.376 115.700 -0.209 0.000 2.607 68 S HA 0.531 5.000 4.470 -0.003 0.000 0.224 68 S C 0.918 175.442 174.600 -0.126 0.000 0.969 68 S CA 0.584 58.708 58.200 -0.127 0.000 0.927 68 S CB -0.095 63.070 63.200 -0.057 0.000 0.772 68 S HN 1.311 nan 8.310 nan 0.000 0.533 69 G N 0.406 109.088 108.800 -0.197 0.000 2.489 69 G HA2 0.537 4.495 3.960 -0.003 0.000 0.305 69 G HA3 0.537 4.495 3.960 -0.003 0.000 0.305 69 G C -3.599 171.106 174.900 -0.325 0.000 1.311 69 G CA -1.137 43.847 45.100 -0.193 0.000 0.813 69 G HN 0.084 nan 8.290 nan 0.000 0.480 70 P HA 0.561 nan 4.420 nan 0.000 0.272 70 P C -0.536 176.272 177.300 -0.821 0.000 1.240 70 P CA -0.223 62.375 63.100 -0.837 0.000 0.791 70 P CB 0.989 31.944 31.700 -1.241 0.000 0.978 71 I N 0.896 121.095 120.570 -0.619 0.000 2.769 71 I HA 0.394 4.562 4.170 -0.003 0.000 0.298 71 I C -0.474 175.648 176.117 0.008 0.000 1.128 71 I CA -0.836 60.334 61.300 -0.216 0.000 1.031 71 I CB 1.998 39.831 38.000 -0.279 0.000 1.235 71 I HN 0.115 nan 8.210 nan 0.000 0.423 72 I N 4.167 124.880 120.570 0.239 0.000 2.378 72 I HA 0.286 4.455 4.170 -0.003 0.000 0.291 72 I C -0.183 175.987 176.117 0.088 0.000 0.992 72 I CA -0.358 61.102 61.300 0.267 0.000 1.154 72 I CB 1.991 40.211 38.000 0.367 0.000 1.315 72 I HN 0.515 nan 8.210 nan 0.000 0.448 73 S N 7.222 122.993 115.700 0.117 0.000 2.451 73 S HA 0.791 5.259 4.470 -0.003 0.000 0.301 73 S C -0.676 174.096 174.600 0.287 0.000 1.116 73 S CA -0.667 57.532 58.200 -0.001 0.000 1.093 73 S CB 1.315 64.384 63.200 -0.219 0.000 1.017 73 S HN 0.455 nan 8.310 nan 0.000 0.482 74 I N 2.317 122.985 120.570 0.163 0.000 2.582 74 I HA 0.377 4.545 4.170 -0.003 0.000 0.292 74 I C -1.021 175.016 176.117 -0.133 0.000 1.066 74 I CA -1.236 60.036 61.300 -0.046 0.000 1.053 74 I CB 2.379 40.177 38.000 -0.337 0.000 1.241 74 I HN 0.389 nan 8.210 nan 0.000 0.421 75 V N 6.242 125.943 119.914 -0.354 0.000 2.364 75 V HA 0.317 4.436 4.120 -0.003 0.000 0.272 75 V C -0.685 175.240 176.094 -0.281 0.000 1.036 75 V CA -0.383 61.747 62.300 -0.284 0.000 0.880 75 V CB 0.594 32.172 31.823 -0.408 0.000 0.991 75 V HN 0.438 nan 8.190 nan 0.000 0.460 76 Y N 2.901 123.172 120.300 -0.048 0.000 2.387 76 Y HA 0.572 5.121 4.550 -0.002 0.000 0.330 76 Y C 0.417 176.322 175.900 0.008 0.000 1.133 76 Y CA -0.417 57.674 58.100 -0.014 0.000 1.152 76 Y CB 1.783 40.213 38.460 -0.050 0.000 1.215 76 Y HN 0.597 nan 8.280 nan 0.000 0.466 77 E N 1.174 121.541 120.200 0.278 0.000 2.293 77 E HA 0.709 5.057 4.350 -0.003 0.000 0.270 77 E C -0.911 175.901 176.600 0.353 0.000 0.879 77 E CA -0.661 55.871 56.400 0.220 0.000 0.756 77 E CB 1.984 31.759 29.700 0.124 0.000 1.208 77 E HN 0.862 nan 8.360 nan 0.000 0.428 78 G N 1.244 110.251 108.800 0.345 0.000 2.328 78 G HA2 0.119 4.077 3.960 -0.003 0.000 0.295 78 G HA3 0.119 4.077 3.960 -0.003 0.000 0.295 78 G C -1.048 174.034 174.900 0.303 0.000 1.413 78 G CA -0.793 44.515 45.100 0.347 0.000 0.817 78 G HN 0.387 nan 8.290 nan 0.000 0.546 79 T N 1.042 115.699 114.554 0.172 0.000 2.871 79 T HA 0.318 4.667 4.350 -0.003 0.000 0.296 79 T C 0.714 175.552 174.700 0.229 0.000 0.998 79 T CA 1.867 64.048 62.100 0.135 0.000 1.162 79 T CB 0.526 69.422 68.868 0.046 0.000 0.947 79 T HN 1.128 nan 8.240 nan 0.000 0.536 80 D N 1.537 122.029 120.400 0.153 0.000 2.837 80 D HA -0.252 4.386 4.640 -0.003 0.000 0.230 80 D C 1.195 177.566 176.300 0.118 0.000 1.152 80 D CA 0.848 54.921 54.000 0.121 0.000 0.736 80 D CB -1.047 39.818 40.800 0.108 0.000 1.084 80 D HN 0.693 nan 8.370 nan 0.000 0.429 81 A N -0.309 122.577 122.820 0.110 0.000 1.940 81 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 81 A C 2.421 179.853 177.584 -0.253 0.000 1.176 81 A CA 1.581 53.515 52.037 -0.171 0.000 0.631 81 A CB -0.438 18.500 19.000 -0.104 0.000 0.814 81 A HN 0.546 nan 8.150 nan 0.000 0.446 82 I N -0.950 119.560 120.570 -0.100 0.000 2.113 82 I HA -0.238 3.930 4.170 -0.003 0.000 0.238 82 I C 2.877 178.939 176.117 -0.092 0.000 1.070 82 I CA 1.723 62.972 61.300 -0.085 0.000 1.332 82 I CB -0.368 37.616 38.000 -0.027 0.000 1.044 82 I HN 0.416 nan 8.210 nan 0.000 0.402 83 S N 0.390 116.059 115.700 -0.051 0.000 2.368 83 S HA -0.151 4.317 4.470 -0.003 0.000 0.224 83 S C 2.138 176.709 174.600 -0.049 0.000 1.029 83 S CA 1.216 59.395 58.200 -0.035 0.000 0.988 83 S CB -0.055 63.143 63.200 -0.002 0.000 0.838 83 S HN 0.202 nan 8.310 nan 0.000 0.462 84 K N 1.036 121.405 120.400 -0.053 0.000 2.057 84 K HA 0.103 4.422 4.320 -0.003 0.000 0.206 84 K C 2.041 178.559 176.600 -0.136 0.000 1.050 84 K CA 1.170 57.446 56.287 -0.019 0.000 0.935 84 K CB -0.668 31.948 32.500 0.193 0.000 0.715 84 K HN 0.488 nan 8.250 nan 0.000 0.439 85 I N 0.644 121.014 120.570 -0.332 0.000 2.439 85 I HA -0.184 3.984 4.170 -0.003 0.000 0.251 85 I C 2.551 178.553 176.117 -0.192 0.000 1.139 85 I CA 0.589 61.679 61.300 -0.350 0.000 1.438 85 I CB -0.122 37.565 38.000 -0.521 0.000 1.085 85 I HN 0.079 nan 8.210 nan 0.000 0.427 86 R N 0.818 121.228 120.500 -0.150 0.000 2.091 86 R HA -0.182 4.157 4.340 -0.003 0.000 0.238 86 R C 2.346 178.607 176.300 -0.066 0.000 1.136 86 R CA 1.423 57.464 56.100 -0.099 0.000 0.959 86 R CB -0.451 29.805 30.300 -0.073 0.000 0.856 86 R HN 0.176 nan 8.270 nan 0.000 0.437 87 R N 0.486 120.954 120.500 -0.054 0.000 2.092 87 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 87 R C 2.122 178.405 176.300 -0.029 0.000 1.119 87 R CA 0.919 57.002 56.100 -0.029 0.000 0.970 87 R CB -0.765 29.527 30.300 -0.012 0.000 0.864 87 R HN 0.077 nan 8.270 nan 0.000 0.440 88 L N 0.948 122.145 121.223 -0.044 0.000 2.046 88 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 88 L C 2.399 179.244 176.870 -0.043 0.000 1.077 88 L CA 1.864 56.680 54.840 -0.040 0.000 0.747 88 L CB -0.893 41.130 42.059 -0.060 0.000 0.896 88 L HN 0.371 nan 8.230 nan 0.000 0.432 89 Q N -0.552 119.213 119.800 -0.058 0.000 2.030 89 Q HA -0.092 4.247 4.340 -0.003 0.000 0.204 89 Q C 1.327 177.313 176.000 -0.023 0.000 0.986 89 Q CA 1.444 57.223 55.803 -0.041 0.000 0.843 89 Q CB -0.223 28.482 28.738 -0.054 0.000 0.904 89 Q HN 0.558 nan 8.270 nan 0.000 0.420 90 G N 0.998 109.785 108.800 -0.022 0.000 2.564 90 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.273 90 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.273 90 G C -0.344 174.553 174.900 -0.006 0.000 1.242 90 G CA 0.312 45.404 45.100 -0.012 0.000 0.951 90 G HN 0.827 nan 8.290 nan 0.000 0.564 91 N N -1.635 117.062 118.700 -0.004 0.000 2.647 91 N HA 0.584 5.322 4.740 -0.003 0.000 0.266 91 N C 1.064 176.570 175.510 -0.007 0.000 1.373 91 N CA -0.307 52.741 53.050 -0.004 0.000 0.807 91 N CB 0.946 39.432 38.487 -0.001 0.000 1.513 91 N HN 1.300 nan 8.380 nan 0.000 0.505 92 I N -2.265 118.298 120.570 -0.011 0.000 3.176 92 I HA 0.052 4.220 4.170 -0.003 0.000 0.275 92 I C 0.449 176.559 176.117 -0.012 0.000 1.298 92 I CA 0.799 62.090 61.300 -0.014 0.000 1.445 92 I CB -0.337 37.650 38.000 -0.023 0.000 1.075 92 I HN 0.421 nan 8.210 nan 0.000 0.482 93 L N 0.749 121.967 121.223 -0.009 0.000 2.375 93 L HA 0.137 4.475 4.340 -0.003 0.000 0.215 93 L C 0.486 177.353 176.870 -0.005 0.000 1.108 93 L CA 0.432 55.268 54.840 -0.007 0.000 0.830 93 L CB -0.174 41.881 42.059 -0.005 0.000 0.959 93 L HN 0.196 nan 8.230 nan 0.000 0.457 94 T N 1.257 115.808 114.554 -0.005 0.000 2.910 94 T HA 0.326 4.674 4.350 -0.003 0.000 0.323 94 T C -2.398 172.299 174.700 -0.005 0.000 1.091 94 T CA -1.374 60.724 62.100 -0.004 0.000 0.960 94 T CB 0.941 69.807 68.868 -0.003 0.000 1.024 94 T HN -0.155 nan 8.240 nan 0.000 0.509 95 P HA 0.316 nan 4.420 nan 0.000 0.269 95 P C 1.214 178.512 177.300 -0.004 0.000 1.215 95 P CA 0.713 63.811 63.100 -0.005 0.000 0.780 95 P CB 0.420 32.118 31.700 -0.004 0.000 0.898 96 G N 0.081 108.879 108.800 -0.004 0.000 2.254 96 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.225 96 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.225 96 G C 0.357 175.254 174.900 -0.005 0.000 1.003 96 G CA 0.343 45.441 45.100 -0.004 0.000 0.622 96 G HN 0.864 nan 8.290 nan 0.000 0.507 97 T N -1.179 113.371 114.554 -0.006 0.000 2.936 97 T HA 0.749 5.097 4.350 -0.003 0.000 0.282 97 T C 1.694 176.388 174.700 -0.009 0.000 1.003 97 T CA -0.157 61.938 62.100 -0.009 0.000 1.005 97 T CB 1.730 70.592 68.868 -0.010 0.000 1.097 97 T HN 0.211 nan 8.240 nan 0.000 0.532 98 I N 0.430 120.993 120.570 -0.012 0.000 2.099 98 I HA -0.167 4.001 4.170 -0.003 0.000 0.239 98 I C 3.113 179.226 176.117 -0.005 0.000 1.066 98 I CA 1.419 62.713 61.300 -0.010 0.000 1.324 98 I CB -0.351 37.642 38.000 -0.013 0.000 1.037 98 I HN 0.658 nan 8.210 nan 0.000 0.401 99 R N 0.547 121.044 120.500 -0.005 0.000 2.092 99 R HA -0.088 4.251 4.340 -0.003 0.000 0.231 99 R C 2.397 178.693 176.300 -0.007 0.000 1.119 99 R CA 1.319 57.417 56.100 -0.003 0.000 0.970 99 R CB -0.640 29.659 30.300 -0.002 0.000 0.864 99 R HN 0.484 nan 8.270 nan 0.000 0.440 100 G N 0.827 109.623 108.800 -0.007 0.000 2.422 100 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 100 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 100 G C 0.828 175.724 174.900 -0.007 0.000 1.140 100 G CA 0.766 45.862 45.100 -0.007 0.000 0.775 100 G HN 0.205 nan 8.290 nan 0.000 0.545 101 D N -0.175 120.221 120.400 -0.006 0.000 2.240 101 D HA 0.099 4.737 4.640 -0.003 0.000 0.206 101 D C 2.361 178.658 176.300 -0.006 0.000 0.963 101 D CA 0.486 54.483 54.000 -0.006 0.000 0.863 101 D CB 0.290 41.086 40.800 -0.006 0.000 0.973 101 D HN 0.352 nan 8.370 nan 0.000 0.501 102 L N -0.801 120.419 121.223 -0.005 0.000 2.803 102 L HA 0.418 4.756 4.340 -0.003 0.000 0.246 102 L C 0.715 177.583 176.870 -0.003 0.000 1.100 102 L CA -0.138 54.700 54.840 -0.004 0.000 0.919 102 L CB 0.575 42.633 42.059 -0.002 0.000 1.285 102 L HN -0.172 nan 8.230 nan 0.000 0.522 103 A N 0.218 123.034 122.820 -0.006 0.000 2.354 103 A HA 0.676 4.995 4.320 -0.003 0.000 0.321 103 A C -0.420 177.152 177.584 -0.021 0.000 1.125 103 A CA -0.229 51.800 52.037 -0.012 0.000 0.799 103 A CB 1.253 20.247 19.000 -0.009 0.000 1.293 103 A HN 0.109 nan 8.150 nan 0.000 0.452 104 N N -0.034 118.646 118.700 -0.032 0.000 2.498 104 N HA 0.211 4.949 4.740 -0.003 0.000 0.272 104 N C -1.668 173.809 175.510 -0.054 0.000 1.534 104 N CA -0.016 53.013 53.050 -0.036 0.000 0.873 104 N CB 0.464 38.935 38.487 -0.028 0.000 1.415 104 N HN 0.720 nan 8.380 nan 0.000 0.496 105 D N -0.858 119.498 120.400 -0.073 0.000 2.661 105 D HA 0.297 4.936 4.640 -0.003 0.000 0.228 105 D C 0.498 176.725 176.300 -0.122 0.000 1.210 105 D CA -0.628 53.309 54.000 -0.106 0.000 0.826 105 D CB 1.583 42.297 40.800 -0.145 0.000 1.542 105 D HN 0.021 nan 8.370 nan 0.000 0.447 106 I N 1.707 122.194 120.570 -0.139 0.000 2.439 106 I HA 0.014 4.182 4.170 -0.003 0.000 0.251 106 I C 1.880 177.866 176.117 -0.219 0.000 1.139 106 I CA 0.919 62.125 61.300 -0.157 0.000 1.438 106 I CB 0.126 38.035 38.000 -0.151 0.000 1.085 106 I HN 0.368 nan 8.210 nan 0.000 0.427 107 R N 0.595 120.928 120.500 -0.279 0.000 2.102 107 R HA 0.100 4.438 4.340 -0.003 0.000 0.208 107 R C 0.348 176.340 176.300 -0.514 0.000 1.131 107 R CA 0.132 55.998 56.100 -0.389 0.000 1.054 107 R CB 0.170 30.204 30.300 -0.444 0.000 0.954 107 R HN 0.252 nan 8.270 nan 0.000 0.465 108 E N 2.423 122.278 120.200 -0.575 0.000 1.802 108 E HA 0.012 4.360 4.350 -0.003 0.000 0.265 108 E C -0.732 175.771 176.600 -0.161 0.000 1.168 108 E CA -0.129 55.947 56.400 -0.541 0.000 1.033 108 E CB 0.324 29.740 29.700 -0.474 0.000 1.095 108 E HN 0.404 nan 8.360 nan 0.000 0.436 109 N N 3.149 121.819 118.700 -0.049 0.000 2.291 109 N HA 0.098 4.836 4.740 -0.003 0.000 0.244 109 N C 0.691 176.242 175.510 0.069 0.000 1.216 109 N CA -0.354 52.699 53.050 0.005 0.000 0.879 109 N CB 0.177 38.656 38.487 -0.013 0.000 1.167 109 N HN 0.436 nan 8.380 nan 0.000 0.515 110 L N -1.792 119.508 121.223 0.128 0.000 3.271 110 L HA -0.250 4.089 4.340 -0.003 0.000 0.385 110 L C -0.052 176.887 176.870 0.115 0.000 0.696 110 L CA 1.588 56.499 54.840 0.119 0.000 3.118 110 L CB -1.009 41.086 42.059 0.061 0.000 0.639 110 L HN 0.433 nan 8.230 nan 0.000 0.752 111 I N -1.153 119.484 120.570 0.111 0.000 2.752 111 I HA 0.435 4.603 4.170 -0.003 0.000 0.295 111 I C -0.850 175.358 176.117 0.152 0.000 1.219 111 I CA -0.644 60.720 61.300 0.107 0.000 1.030 111 I CB 2.018 40.052 38.000 0.056 0.000 1.259 111 I HN 0.176 nan 8.210 nan 0.000 0.423 112 H N 6.421 125.533 119.070 0.071 0.000 2.469 112 H HA 0.851 5.406 4.556 -0.003 0.000 0.342 112 H C -1.341 174.036 175.328 0.081 0.000 1.115 112 H CA -0.238 55.872 56.048 0.104 0.000 1.204 112 H CB 1.840 31.689 29.762 0.144 0.000 1.492 112 H HN 0.707 nan 8.280 nan 0.000 0.499 113 A N 3.589 126.051 122.820 -0.595 0.000 2.371 113 A HA 0.475 4.794 4.320 -0.003 0.000 0.311 113 A C -0.436 176.781 177.584 -0.611 0.000 1.068 113 A CA -0.798 50.967 52.037 -0.454 0.000 0.744 113 A CB 1.059 19.929 19.000 -0.216 0.000 1.239 113 A HN 0.804 nan 8.150 nan 0.000 0.435 114 S N 1.397 116.934 115.700 -0.272 0.000 2.573 114 S HA 0.047 4.515 4.470 -0.003 0.000 0.297 114 S C 0.753 175.315 174.600 -0.065 0.000 1.280 114 S CA 0.831 59.000 58.200 -0.052 0.000 1.061 114 S CB 0.379 63.612 63.200 0.056 0.000 0.812 114 S HN 0.821 nan 8.310 nan 0.000 0.500 115 D N -0.085 120.315 120.400 0.001 0.000 2.379 115 D HA 0.081 4.720 4.640 -0.003 0.000 0.208 115 D C 0.521 176.830 176.300 0.015 0.000 1.065 115 D CA 0.056 54.059 54.000 0.005 0.000 0.848 115 D CB 0.040 40.864 40.800 0.040 0.000 0.949 115 D HN 0.438 nan 8.370 nan 0.000 0.509 116 S N -1.507 114.207 115.700 0.023 0.000 2.625 116 S HA 0.313 4.781 4.470 -0.003 0.000 0.271 116 S C 0.548 175.163 174.600 0.025 0.000 1.161 116 S CA -0.803 57.410 58.200 0.022 0.000 0.820 116 S CB 1.732 64.948 63.200 0.026 0.000 1.137 116 S HN -0.127 nan 8.310 nan 0.000 0.470 117 E N 0.560 120.773 120.200 0.022 0.000 2.085 117 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 117 E C 0.751 177.369 176.600 0.030 0.000 0.994 117 E CA 1.754 58.169 56.400 0.026 0.000 0.801 117 E CB -0.202 29.512 29.700 0.022 0.000 0.743 117 E HN 0.609 nan 8.360 nan 0.000 0.453 118 D N 0.180 120.596 120.400 0.027 0.000 2.097 118 D HA -0.122 4.516 4.640 -0.003 0.000 0.197 118 D C 2.273 178.592 176.300 0.031 0.000 0.984 118 D CA 1.684 55.699 54.000 0.025 0.000 0.826 118 D CB -0.390 40.420 40.800 0.018 0.000 0.973 118 D HN 0.129 nan 8.370 nan 0.000 0.460 119 S N 0.652 116.373 115.700 0.035 0.000 2.399 119 S HA -0.064 4.404 4.470 -0.003 0.000 0.231 119 S C 2.153 176.794 174.600 0.067 0.000 1.022 119 S CA 1.178 59.404 58.200 0.042 0.000 0.983 119 S CB -0.299 62.934 63.200 0.055 0.000 0.803 119 S HN 0.238 nan 8.310 nan 0.000 0.480 120 A N 1.628 124.491 122.820 0.070 0.000 1.877 120 A HA 0.060 4.379 4.320 -0.003 0.000 0.216 120 A C 2.434 180.076 177.584 0.096 0.000 1.186 120 A CA 1.654 53.744 52.037 0.089 0.000 0.620 120 A CB -1.181 17.856 19.000 0.062 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 V N 0.519 120.475 119.914 0.071 0.000 2.343 121 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 121 V C 2.414 178.554 176.094 0.077 0.000 1.051 121 V CA 2.512 64.853 62.300 0.069 0.000 1.036 121 V CB -0.711 31.141 31.823 0.048 0.000 0.654 121 V HN 0.675 nan 8.190 nan 0.000 0.451 122 D N -0.104 120.332 120.400 0.060 0.000 2.097 122 D HA -0.164 4.474 4.640 -0.003 0.000 0.197 122 D C 2.190 178.531 176.300 0.069 0.000 0.984 122 D CA 1.501 55.526 54.000 0.043 0.000 0.826 122 D CB -0.039 40.768 40.800 0.011 0.000 0.973 122 D HN 0.550 nan 8.370 nan 0.000 0.460 123 E N -0.338 119.930 120.200 0.113 0.000 2.072 123 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 123 E C 2.383 179.217 176.600 0.390 0.000 0.985 123 E CA 0.542 57.084 56.400 0.237 0.000 0.801 123 E CB -0.001 29.864 29.700 0.275 0.000 0.750 123 E HN 0.381 nan 8.360 nan 0.000 0.452 124 I N 1.344 122.102 120.570 0.313 0.000 2.264 124 I HA -0.293 3.875 4.170 -0.003 0.000 0.248 124 I C 2.609 178.926 176.117 0.332 0.000 1.111 124 I CA 1.355 62.875 61.300 0.368 0.000 1.382 124 I CB -0.375 37.761 38.000 0.225 0.000 1.060 124 I HN 0.141 nan 8.210 nan 0.000 0.418 125 S N 0.880 116.695 115.700 0.192 0.000 2.402 125 S HA -0.092 4.376 4.470 -0.003 0.000 0.229 125 S C 1.947 176.585 174.600 0.063 0.000 1.021 125 S CA 0.750 59.024 58.200 0.124 0.000 0.974 125 S CB -0.692 62.548 63.200 0.067 0.000 0.800 125 S HN 0.410 nan 8.310 nan 0.000 0.484 126 I N -0.359 120.215 120.570 0.005 0.000 2.163 126 I HA -0.083 4.085 4.170 -0.003 0.000 0.240 126 I C 2.321 178.241 176.117 -0.329 0.000 1.081 126 I CA 1.468 62.626 61.300 -0.236 0.000 1.353 126 I CB -0.316 37.434 38.000 -0.416 0.000 1.054 126 I HN 0.341 nan 8.210 nan 0.000 0.407 127 W N -0.433 120.867 121.300 0.001 0.000 2.576 127 W HA 0.062 4.722 4.660 -0.000 0.000 0.270 127 W C 0.566 176.848 176.519 -0.395 0.000 1.255 127 W CA 0.026 57.261 57.345 -0.183 0.000 1.314 127 W CB 0.061 29.418 29.460 -0.173 0.000 1.101 127 W HN -0.118 nan 8.180 nan 0.000 0.595 128 F N 0.944 121.076 119.950 0.303 0.000 2.523 128 F HA 0.300 4.825 4.527 -0.004 0.000 0.322 128 F C -1.552 174.322 175.800 0.124 0.000 1.361 128 F CA -2.075 56.050 58.000 0.208 0.000 1.151 128 F CB 0.444 39.554 39.000 0.183 0.000 1.391 128 F HN -0.265 nan 8.300 nan 0.000 0.566 129 P HA -0.131 nan 4.420 nan 0.000 0.221 129 P C 0.758 178.126 177.300 0.113 0.000 1.150 129 P CA 0.810 63.979 63.100 0.115 0.000 0.800 129 P CB 0.491 32.223 31.700 0.053 0.000 0.787 130 E N 0.000 120.277 120.200 0.129 0.000 2.725 130 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 130 E CA 0.000 56.461 56.400 0.102 0.000 0.976 130 E CB 0.000 29.767 29.700 0.112 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440