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 3fcw_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.104 122.356 121.223 0.048 0.000 2.506 1 L HA 0.216 4.556 4.340 0.000 0.000 0.281 1 L C 0.595 177.506 176.870 0.067 0.000 1.228 1 L CA 0.482 55.361 54.840 0.065 0.000 0.850 1 L CB 0.632 42.724 42.059 0.055 0.000 1.110 1 L HN 0.545 nan 8.230 nan 0.000 0.496 2 Q N 3.064 122.916 119.800 0.087 0.000 2.416 2 Q HA 0.512 4.852 4.340 0.000 0.000 0.281 2 Q C -1.332 174.711 176.000 0.071 0.000 1.067 2 Q CA -1.047 54.798 55.803 0.069 0.000 0.809 2 Q CB 3.023 31.798 28.738 0.062 0.000 1.418 2 Q HN 0.506 nan 8.270 nan 0.000 0.411 3 R N 0.698 121.228 120.500 0.050 0.000 2.562 3 R HA 0.653 4.993 4.340 0.000 0.000 0.298 3 R C -0.637 175.686 176.300 0.037 0.000 0.961 3 R CA -0.592 55.534 56.100 0.043 0.000 0.881 3 R CB 2.180 32.496 30.300 0.026 0.000 1.159 3 R HN 0.570 nan 8.270 nan 0.000 0.450 4 T N 1.383 115.958 114.554 0.037 0.000 2.883 4 T HA 0.489 4.839 4.350 0.000 0.000 0.296 4 T C -1.476 173.272 174.700 0.080 0.000 1.117 4 T CA -0.699 61.428 62.100 0.044 0.000 1.006 4 T CB 1.599 70.462 68.868 -0.009 0.000 1.191 4 T HN 0.410 nan 8.240 nan 0.000 0.508 5 L N 3.941 125.239 121.223 0.125 0.000 2.282 5 L HA 0.800 5.140 4.340 0.000 0.000 0.288 5 L C -1.100 175.882 176.870 0.186 0.000 1.033 5 L CA -0.369 54.572 54.840 0.168 0.000 0.807 5 L CB 1.178 43.393 42.059 0.259 0.000 1.209 5 L HN 0.445 nan 8.230 nan 0.000 0.423 6 V N 6.386 126.386 119.914 0.143 0.000 2.459 6 V HA 0.445 4.565 4.120 0.000 0.000 0.295 6 V C -0.079 176.031 176.094 0.025 0.000 1.029 6 V CA -0.561 61.827 62.300 0.147 0.000 0.874 6 V CB 1.753 33.723 31.823 0.246 0.000 0.985 6 V HN 0.600 nan 8.190 nan 0.000 0.438 7 L N 5.451 126.678 121.223 0.008 0.000 2.307 7 L HA 0.565 4.905 4.340 0.000 0.000 0.284 7 L C -0.729 176.126 176.870 -0.026 0.000 1.023 7 L CA -0.706 54.032 54.840 -0.170 0.000 0.810 7 L CB 1.726 43.548 42.059 -0.395 0.000 1.231 7 L HN 0.370 nan 8.230 nan 0.000 0.423 8 I N 3.450 124.019 120.570 -0.001 0.000 2.304 8 I HA 0.284 4.454 4.170 0.000 0.000 0.291 8 I C 0.417 176.596 176.117 0.103 0.000 1.018 8 I CA -0.426 60.910 61.300 0.059 0.000 1.260 8 I CB 1.045 39.083 38.000 0.063 0.000 1.390 8 I HN 0.580 nan 8.210 nan 0.000 0.475 9 K N 7.405 127.852 120.400 0.079 0.000 2.102 9 K HA 0.294 4.614 4.320 0.000 0.000 0.244 9 K C -1.539 175.135 176.600 0.124 0.000 1.021 9 K CA -1.356 54.950 56.287 0.032 0.000 0.913 9 K CB 0.516 33.063 32.500 0.078 0.000 1.062 9 K HN 0.181 nan 8.250 nan 0.000 0.485 10 P HA -0.191 nan 4.420 nan 0.000 0.220 10 P C 0.468 177.913 177.300 0.242 0.000 1.148 10 P CA 1.282 64.417 63.100 0.060 0.000 0.803 10 P CB 0.066 31.616 31.700 -0.250 0.000 0.782 11 D N -0.016 120.578 120.400 0.323 0.000 2.178 11 D HA -0.145 4.495 4.640 0.000 0.000 0.201 11 D C 1.775 178.181 176.300 0.177 0.000 0.980 11 D CA 1.461 55.644 54.000 0.305 0.000 0.842 11 D CB -1.130 39.867 40.800 0.328 0.000 0.948 11 D HN 0.110 nan 8.370 nan 0.000 0.472 12 A N 0.291 123.187 122.820 0.127 0.000 1.908 12 A HA -0.106 4.214 4.320 0.000 0.000 0.218 12 A C 2.100 179.632 177.584 -0.087 0.000 1.181 12 A CA 1.240 53.257 52.037 -0.033 0.000 0.627 12 A CB -1.124 17.777 19.000 -0.165 0.000 0.818 12 A HN 0.228 nan 8.150 nan 0.000 0.445 13 F N -0.262 119.729 119.950 0.070 0.000 2.146 13 F HA -0.084 4.443 4.527 0.000 0.000 0.298 13 F C 2.489 178.328 175.800 0.065 0.000 1.096 13 F CA 1.405 59.450 58.000 0.074 0.000 1.275 13 F CB -0.259 38.797 39.000 0.092 0.000 1.008 13 F HN 0.183 nan 8.300 nan 0.000 0.480 14 E N 0.843 121.187 120.200 0.240 0.000 2.085 14 E HA -0.178 4.172 4.350 0.000 0.000 0.194 14 E C 1.827 178.489 176.600 0.103 0.000 0.994 14 E CA 1.248 57.742 56.400 0.157 0.000 0.801 14 E CB -0.074 29.716 29.700 0.149 0.000 0.743 14 E HN 0.393 nan 8.360 nan 0.000 0.453 15 R N -0.605 119.943 120.500 0.081 0.000 2.362 15 R HA 0.156 4.496 4.340 0.000 0.000 0.227 15 R C 0.317 176.629 176.300 0.021 0.000 0.905 15 R CA 0.400 56.527 56.100 0.045 0.000 1.067 15 R CB 0.451 30.772 30.300 0.036 0.000 1.078 15 R HN -0.095 nan 8.270 nan 0.000 0.516 16 S N 0.692 116.401 115.700 0.016 0.000 3.682 16 S HA -0.125 4.345 4.470 0.000 0.000 0.354 16 S C 0.400 174.973 174.600 -0.045 0.000 1.034 16 S CA 0.435 58.627 58.200 -0.012 0.000 1.084 16 S CB -1.401 61.805 63.200 0.010 0.000 0.903 16 S HN 0.397 nan 8.310 nan 0.000 0.470 17 L N -0.498 120.679 121.223 -0.076 0.000 2.769 17 L HA 0.178 4.518 4.340 0.000 0.000 0.240 17 L C 1.880 178.679 176.870 -0.118 0.000 1.163 17 L CA -0.086 54.710 54.840 -0.073 0.000 0.962 17 L CB 0.167 42.199 42.059 -0.044 0.000 1.258 17 L HN 0.318 nan 8.230 nan 0.000 0.513 18 V N 0.692 120.484 119.914 -0.204 0.000 2.255 18 V HA -0.322 3.798 4.120 0.000 0.000 0.247 18 V C 2.724 178.748 176.094 -0.118 0.000 1.051 18 V CA 2.260 64.404 62.300 -0.261 0.000 1.018 18 V CB -0.608 30.958 31.823 -0.429 0.000 0.641 18 V HN 0.569 nan 8.190 nan 0.000 0.445 19 A N -0.118 122.655 122.820 -0.079 0.000 1.930 19 A HA -0.220 4.100 4.320 0.000 0.000 0.217 19 A C 2.179 179.750 177.584 -0.022 0.000 1.175 19 A CA 1.816 53.833 52.037 -0.034 0.000 0.627 19 A CB -0.497 18.488 19.000 -0.024 0.000 0.815 19 A HN 0.594 nan 8.150 nan 0.000 0.443 20 E N 0.468 120.650 120.200 -0.031 0.000 2.085 20 E HA -0.176 4.174 4.350 0.000 0.000 0.194 20 E C 1.627 178.217 176.600 -0.017 0.000 0.994 20 E CA 1.763 58.150 56.400 -0.021 0.000 0.801 20 E CB -0.365 29.321 29.700 -0.023 0.000 0.743 20 E HN 0.663 nan 8.360 nan 0.000 0.453 21 I N -0.378 120.178 120.570 -0.023 0.000 2.277 21 I HA -0.192 3.978 4.170 0.000 0.000 0.243 21 I C 2.490 178.612 176.117 0.008 0.000 1.094 21 I CA 0.969 62.262 61.300 -0.012 0.000 1.393 21 I CB -0.257 37.732 38.000 -0.018 0.000 1.078 21 I HN 0.167 nan 8.210 nan 0.000 0.417 22 M N 0.521 120.137 119.600 0.028 0.000 2.213 22 M HA -0.120 4.360 4.480 0.000 0.000 0.263 22 M C 2.339 178.669 176.300 0.049 0.000 1.062 22 M CA 1.889 57.238 55.300 0.081 0.000 1.105 22 M CB -0.789 31.873 32.600 0.103 0.000 1.385 22 M HN 0.381 nan 8.290 nan 0.000 0.417 23 G N 0.226 109.039 108.800 0.023 0.000 2.418 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 23 G C 1.654 176.555 174.900 0.003 0.000 1.158 23 G CA 0.661 45.769 45.100 0.014 0.000 0.771 23 G HN 0.386 nan 8.290 nan 0.000 0.545 24 R N -0.281 120.216 120.500 -0.006 0.000 2.092 24 R HA 0.125 4.465 4.340 0.000 0.000 0.231 24 R C 2.562 178.852 176.300 -0.018 0.000 1.119 24 R CA 0.877 56.970 56.100 -0.012 0.000 0.970 24 R CB -0.266 30.026 30.300 -0.014 0.000 0.864 24 R HN 0.399 nan 8.270 nan 0.000 0.440 25 I N 0.237 120.774 120.570 -0.055 0.000 2.286 25 I HA -0.208 3.962 4.170 0.000 0.000 0.245 25 I C 2.455 178.549 176.117 -0.039 0.000 1.104 25 I CA 1.124 62.352 61.300 -0.119 0.000 1.397 25 I CB -0.297 37.435 38.000 -0.446 0.000 1.072 25 I HN 0.246 nan 8.210 nan 0.000 0.417 26 E N 1.482 121.674 120.200 -0.014 0.000 2.110 26 E HA -0.220 4.130 4.350 0.000 0.000 0.193 26 E C 1.993 178.595 176.600 0.003 0.000 0.988 26 E CA 1.032 57.450 56.400 0.030 0.000 0.804 26 E CB 0.207 29.939 29.700 0.055 0.000 0.745 26 E HN 0.268 nan 8.360 nan 0.000 0.458 27 K N 0.422 120.818 120.400 -0.006 0.000 2.288 27 K HA -0.087 4.233 4.320 0.000 0.000 0.201 27 K C 1.649 178.221 176.600 -0.046 0.000 1.048 27 K CA 0.592 56.867 56.287 -0.021 0.000 0.956 27 K CB 0.039 32.530 32.500 -0.014 0.000 0.746 27 K HN 0.008 nan 8.250 nan 0.000 0.461 28 K N 0.956 121.328 120.400 -0.047 0.000 2.437 28 K HA 0.025 4.345 4.320 0.000 0.000 0.198 28 K C 0.004 176.411 176.600 -0.322 0.000 1.024 28 K CA 0.091 56.306 56.287 -0.120 0.000 1.148 28 K CB -0.121 32.373 32.500 -0.010 0.000 0.860 28 K HN 0.148 nan 8.250 nan 0.000 0.515 29 N N -0.703 117.868 118.700 -0.215 0.000 2.901 29 N HA -0.182 4.558 4.740 0.000 0.000 0.248 29 N C -0.998 174.346 175.510 -0.276 0.000 1.044 29 N CA -0.075 52.835 53.050 -0.233 0.000 0.847 29 N CB -0.889 37.446 38.487 -0.253 0.000 1.127 29 N HN 0.061 nan 8.380 nan 0.000 0.562 30 F N 1.215 121.132 119.950 -0.055 0.000 2.399 30 F HA 0.342 4.869 4.527 0.000 0.000 0.342 30 F C 0.940 176.785 175.800 0.076 0.000 1.106 30 F CA -0.061 57.920 58.000 -0.032 0.000 1.196 30 F CB 0.866 39.761 39.000 -0.174 0.000 1.163 30 F HN -0.178 nan 8.300 nan 0.000 0.547 31 K N 2.736 123.351 120.400 0.359 0.000 2.164 31 K HA 0.505 4.825 4.320 0.000 0.000 0.258 31 K C -0.641 176.147 176.600 0.314 0.000 0.951 31 K CA -0.440 56.009 56.287 0.270 0.000 0.844 31 K CB 1.233 33.821 32.500 0.147 0.000 1.099 31 K HN 0.435 nan 8.250 nan 0.000 0.435 32 I N 3.218 123.897 120.570 0.181 0.000 2.471 32 I HA -0.008 4.162 4.170 0.000 0.000 0.286 32 I C 0.802 176.891 176.117 -0.047 0.000 1.079 32 I CA -0.106 61.175 61.300 -0.031 0.000 1.398 32 I CB 0.972 38.939 38.000 -0.055 0.000 1.403 32 I HN 0.372 nan 8.210 nan 0.000 0.530 33 V N 4.542 124.384 119.914 -0.121 0.000 2.788 33 V HA 0.053 4.173 4.120 0.000 0.000 0.241 33 V C 0.591 176.582 176.094 -0.172 0.000 1.083 33 V CA 0.944 63.177 62.300 -0.112 0.000 1.103 33 V CB 0.695 32.456 31.823 -0.104 0.000 0.800 33 V HN 0.897 nan 8.190 nan 0.000 0.476 34 S N -0.608 114.914 115.700 -0.297 0.000 2.596 34 S HA 0.789 5.259 4.470 0.000 0.000 0.270 34 S C -0.930 173.509 174.600 -0.269 0.000 1.155 34 S CA -0.616 57.398 58.200 -0.311 0.000 0.827 34 S CB 2.679 65.574 63.200 -0.509 0.000 1.130 34 S HN 0.205 nan 8.310 nan 0.000 0.467 35 M N 0.983 120.608 119.600 0.042 0.000 2.426 35 M HA 0.539 5.019 4.480 0.000 0.000 0.289 35 M C -2.555 173.926 176.300 0.302 0.000 1.168 35 M CA -0.260 55.165 55.300 0.208 0.000 0.933 35 M CB 1.903 34.532 32.600 0.048 0.000 1.750 35 M HN 0.873 nan 8.290 nan 0.000 0.494 36 K N 3.102 123.682 120.400 0.299 0.000 2.468 36 K HA 0.493 4.813 4.320 0.000 0.000 0.252 36 K C -1.928 174.667 176.600 -0.009 0.000 0.932 36 K CA -0.592 55.711 56.287 0.026 0.000 0.794 36 K CB 2.825 35.185 32.500 -0.233 0.000 1.241 36 K HN 0.578 nan 8.250 nan 0.000 0.428 37 F N 2.431 122.233 119.950 -0.247 0.000 2.408 37 F HA 0.473 5.000 4.527 0.000 0.000 0.344 37 F C -1.395 174.204 175.800 -0.335 0.000 1.112 37 F CA -0.550 57.363 58.000 -0.145 0.000 1.096 37 F CB 0.659 39.618 39.000 -0.068 0.000 1.129 37 F HN 0.445 nan 8.300 nan 0.000 0.486 38 W N 5.439 126.204 121.300 -0.891 0.000 2.424 38 W HA 0.344 5.004 4.660 0.000 0.000 0.318 38 W C 0.993 176.872 176.519 -1.067 0.000 1.016 38 W CA -0.643 56.262 57.345 -0.733 0.000 1.268 38 W CB 1.415 30.660 29.460 -0.359 0.000 1.297 38 W HN 0.631 nan 8.180 nan 0.000 0.428 39 S N 1.143 116.424 115.700 -0.698 0.000 2.399 39 S HA -0.130 4.340 4.470 0.000 0.000 0.231 39 S C 0.579 175.014 174.600 -0.275 0.000 1.022 39 S CA 0.896 58.814 58.200 -0.470 0.000 0.983 39 S CB 0.141 63.264 63.200 -0.129 0.000 0.803 39 S HN 0.480 nan 8.310 nan 0.000 0.480 40 K N 0.475 120.781 120.400 -0.156 0.000 2.616 40 K HA 0.556 4.876 4.320 0.000 0.000 0.255 40 K C -1.379 175.202 176.600 -0.033 0.000 0.995 40 K CA -0.431 55.791 56.287 -0.109 0.000 0.860 40 K CB 1.650 34.103 32.500 -0.077 0.000 1.264 40 K HN 0.201 nan 8.250 nan 0.000 0.451 41 A N 4.882 127.646 122.820 -0.094 0.000 2.440 41 A HA 0.397 4.717 4.320 0.000 0.000 0.251 41 A C -2.330 175.167 177.584 -0.145 0.000 1.089 41 A CA -1.082 50.858 52.037 -0.160 0.000 0.779 41 A CB -0.271 18.552 19.000 -0.295 0.000 1.022 41 A HN 0.475 nan 8.150 nan 0.000 0.492 42 P HA 0.063 nan 4.420 nan 0.000 0.265 42 P C 0.819 178.020 177.300 -0.165 0.000 1.193 42 P CA -0.042 62.983 63.100 -0.125 0.000 0.765 42 P CB 0.470 32.096 31.700 -0.124 0.000 0.823 43 R N 4.411 124.845 120.500 -0.110 0.000 2.127 43 R HA -0.197 4.144 4.340 0.000 0.000 0.238 43 R C 1.846 178.083 176.300 -0.105 0.000 1.134 43 R CA 1.921 57.962 56.100 -0.099 0.000 0.975 43 R CB -0.375 29.887 30.300 -0.063 0.000 0.865 43 R HN 0.593 nan 8.270 nan 0.000 0.447 44 N N 0.108 118.740 118.700 -0.113 0.000 2.270 44 N HA -0.175 4.565 4.740 0.000 0.000 0.181 44 N C 1.632 177.032 175.510 -0.184 0.000 1.016 44 N CA 0.889 53.874 53.050 -0.109 0.000 0.870 44 N CB -0.162 38.270 38.487 -0.092 0.000 0.979 44 N HN 0.146 nan 8.380 nan 0.000 0.431 45 L N 1.492 122.526 121.223 -0.316 0.000 2.012 45 L HA -0.077 4.263 4.340 0.000 0.000 0.210 45 L C 2.488 179.089 176.870 -0.450 0.000 1.073 45 L CA 1.028 55.528 54.840 -0.568 0.000 0.748 45 L CB -0.744 40.741 42.059 -0.958 0.000 0.891 45 L HN 0.171 nan 8.230 nan 0.000 0.431 46 I N -0.347 120.070 120.570 -0.254 0.000 2.163 46 I HA -0.288 3.882 4.170 0.000 0.000 0.243 46 I C 2.476 178.637 176.117 0.075 0.000 1.085 46 I CA 1.374 62.651 61.300 -0.039 0.000 1.347 46 I CB -1.158 36.820 38.000 -0.037 0.000 1.044 46 I HN 0.415 nan 8.210 nan 0.000 0.408 47 E N 0.107 120.335 120.200 0.046 0.000 2.077 47 E HA -0.246 4.104 4.350 0.000 0.000 0.193 47 E C 2.185 178.894 176.600 0.182 0.000 0.989 47 E CA 0.976 57.496 56.400 0.200 0.000 0.800 47 E CB -0.186 29.622 29.700 0.180 0.000 0.746 47 E HN 0.552 nan 8.360 nan 0.000 0.452 48 Q N -0.192 119.622 119.800 0.023 0.000 2.061 48 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 48 Q C 2.153 178.147 176.000 -0.010 0.000 0.984 48 Q CA 1.787 57.573 55.803 -0.028 0.000 0.846 48 Q CB -0.217 28.433 28.738 -0.147 0.000 0.902 48 Q HN 0.402 nan 8.270 nan 0.000 0.421 49 H N -0.827 118.166 119.070 -0.128 0.000 2.290 49 H HA -0.156 4.400 4.556 0.000 0.000 0.298 49 H C 0.420 175.659 175.328 -0.148 0.000 1.087 49 H CA 1.700 57.651 56.048 -0.163 0.000 1.291 49 H CB -0.004 29.660 29.762 -0.163 0.000 1.369 49 H HN 0.236 nan 8.280 nan 0.000 0.492 50 Y N 1.264 121.705 120.300 0.234 0.000 2.718 50 Y HA 0.080 4.630 4.550 0.000 0.000 0.322 50 Y C 1.736 177.914 175.900 0.463 0.000 1.122 50 Y CA -0.340 57.944 58.100 0.306 0.000 1.348 50 Y CB 0.104 38.699 38.460 0.224 0.000 1.174 50 Y HN 0.369 nan 8.280 nan 0.000 0.523 51 K N -0.128 120.480 120.400 0.347 0.000 2.103 51 K HA -0.239 4.081 4.320 0.000 0.000 0.207 51 K C 0.960 177.639 176.600 0.133 0.000 1.048 51 K CA 2.086 58.491 56.287 0.198 0.000 0.930 51 K CB -0.239 32.305 32.500 0.074 0.000 0.716 51 K HN 0.381 nan 8.250 nan 0.000 0.444 52 E N 0.261 120.568 120.200 0.177 0.000 2.463 52 E HA -0.113 4.237 4.350 0.000 0.000 0.201 52 E C 1.017 177.552 176.600 -0.109 0.000 1.045 52 E CA 0.645 57.045 56.400 0.000 0.000 0.872 52 E CB -0.045 29.616 29.700 -0.065 0.000 0.797 52 E HN 0.570 nan 8.360 nan 0.000 0.538 53 H N -1.231 117.892 119.070 0.088 0.000 2.755 53 H HA 0.139 4.695 4.556 0.000 0.000 0.273 53 H C 1.752 176.903 175.328 -0.295 0.000 1.055 53 H CA 0.501 56.580 56.048 0.053 0.000 1.191 53 H CB 0.704 30.671 29.762 0.342 0.000 1.536 53 H HN 0.130 nan 8.280 nan 0.000 0.529 54 S N 0.808 116.185 115.700 -0.538 0.000 2.465 54 S HA -0.141 4.329 4.470 0.000 0.000 0.241 54 S C 1.394 175.575 174.600 -0.699 0.000 1.000 54 S CA 1.004 58.424 58.200 -1.300 0.000 0.964 54 S CB -0.124 62.530 63.200 -0.910 0.000 0.763 54 S HN 0.477 nan 8.310 nan 0.000 0.512 55 E N 0.546 120.523 120.200 -0.371 0.000 2.476 55 E HA 0.137 4.487 4.350 0.000 0.000 0.196 55 E C -0.106 176.377 176.600 -0.194 0.000 1.029 55 E CA -0.215 56.046 56.400 -0.232 0.000 0.896 55 E CB 0.246 29.850 29.700 -0.160 0.000 1.012 55 E HN 0.467 nan 8.360 nan 0.000 0.475 56 Q N 0.178 119.824 119.800 -0.258 0.000 2.312 56 Q HA 0.086 4.426 4.340 0.000 0.000 0.236 56 Q C 1.208 177.037 176.000 -0.285 0.000 0.965 56 Q CA 0.034 55.627 55.803 -0.351 0.000 0.894 56 Q CB 1.395 29.634 28.738 -0.831 0.000 1.225 56 Q HN 0.115 nan 8.270 nan 0.000 0.478 57 S N 0.071 115.653 115.700 -0.196 0.000 2.522 57 S HA -0.120 4.350 4.470 0.000 0.000 0.227 57 S C 1.255 175.864 174.600 0.015 0.000 0.986 57 S CA 0.841 59.014 58.200 -0.045 0.000 0.929 57 S CB -0.337 62.881 63.200 0.030 0.000 0.769 57 S HN 0.670 nan 8.310 nan 0.000 0.529 58 Y N -1.464 118.893 120.300 0.095 0.000 2.458 58 Y HA 0.487 5.037 4.550 0.000 0.000 0.256 58 Y C 1.477 177.415 175.900 0.063 0.000 1.159 58 Y CA -1.566 56.566 58.100 0.054 0.000 1.261 58 Y CB -0.792 37.680 38.460 0.020 0.000 1.119 58 Y HN 0.180 nan 8.280 nan 0.000 0.524 59 F N 2.099 121.909 119.950 -0.234 0.000 2.171 59 F HA -0.173 4.354 4.527 0.000 0.000 0.300 59 F C 1.678 177.472 175.800 -0.009 0.000 1.090 59 F CA 1.781 59.707 58.000 -0.124 0.000 1.293 59 F CB -0.164 38.738 39.000 -0.163 0.000 1.013 59 F HN 0.051 nan 8.300 nan 0.000 0.486 60 N N 0.767 119.495 118.700 0.047 0.000 2.080 60 N HA -0.168 4.572 4.740 0.000 0.000 0.189 60 N C 1.460 176.934 175.510 -0.060 0.000 1.036 60 N CA 1.706 54.743 53.050 -0.021 0.000 0.846 60 N CB -0.692 37.828 38.487 0.056 0.000 1.015 60 N HN 0.307 nan 8.380 nan 0.000 0.423 61 D N 0.501 120.902 120.400 0.001 0.000 2.144 61 D HA -0.100 4.540 4.640 0.000 0.000 0.200 61 D C 2.023 178.338 176.300 0.024 0.000 0.978 61 D CA 0.279 54.289 54.000 0.017 0.000 0.833 61 D CB -0.310 40.507 40.800 0.029 0.000 0.961 61 D HN 0.125 nan 8.370 nan 0.000 0.470 62 L N 0.666 121.882 121.223 -0.012 0.000 2.012 62 L HA -0.159 4.181 4.340 0.000 0.000 0.210 62 L C 2.147 178.962 176.870 -0.092 0.000 1.073 62 L CA 1.661 56.477 54.840 -0.039 0.000 0.748 62 L CB -0.732 41.235 42.059 -0.153 0.000 0.891 62 L HN 0.040 nan 8.230 nan 0.000 0.431 63 C N -0.140 119.004 119.300 -0.261 0.000 2.446 63 C HA -0.115 4.345 4.460 0.000 0.000 0.277 63 C C 2.389 177.311 174.990 -0.114 0.000 1.275 63 C CA 0.686 59.557 59.018 -0.246 0.000 1.727 63 C CB -1.078 26.418 27.740 -0.406 0.000 2.010 63 C HN 0.593 nan 8.230 nan 0.000 0.486 64 D N 0.129 120.492 120.400 -0.062 0.000 2.097 64 D HA -0.149 4.491 4.640 0.000 0.000 0.195 64 D C 1.766 178.088 176.300 0.037 0.000 0.989 64 D CA 1.234 55.228 54.000 -0.010 0.000 0.827 64 D CB -0.593 40.215 40.800 0.015 0.000 0.966 64 D HN 0.592 nan 8.370 nan 0.000 0.456 65 F N 0.972 120.880 119.950 -0.069 0.000 2.102 65 F HA -0.213 4.314 4.527 0.000 0.000 0.298 65 F C 2.138 177.912 175.800 -0.043 0.000 1.105 65 F CA 1.088 59.058 58.000 -0.050 0.000 1.239 65 F CB -0.030 38.938 39.000 -0.054 0.000 0.991 65 F HN -0.196 nan 8.300 nan 0.000 0.474 66 M N -0.127 119.257 119.600 -0.359 0.000 2.539 66 M HA -0.075 4.405 4.480 0.000 0.000 0.261 66 M C 1.645 177.758 176.300 -0.312 0.000 1.069 66 M CA 0.723 55.758 55.300 -0.441 0.000 1.081 66 M CB -0.838 31.655 32.600 -0.179 0.000 1.412 66 M HN 0.190 nan 8.290 nan 0.000 0.482 67 V N -0.381 119.405 119.914 -0.215 0.000 3.528 67 V HA 0.018 4.138 4.120 0.000 0.000 0.294 67 V C 1.810 177.828 176.094 -0.127 0.000 1.404 67 V CA 0.867 63.074 62.300 -0.155 0.000 1.065 67 V CB 0.164 31.921 31.823 -0.111 0.000 0.904 67 V HN 0.509 nan 8.190 nan 0.000 0.435 68 S N -0.489 115.134 115.700 -0.128 0.000 2.562 68 S HA 0.375 4.845 4.470 0.000 0.000 0.221 68 S C 0.817 175.377 174.600 -0.067 0.000 0.975 68 S CA 0.548 58.713 58.200 -0.059 0.000 0.918 68 S CB 0.393 63.604 63.200 0.019 0.000 0.772 68 S HN 0.658 nan 8.310 nan 0.000 0.531 69 G N 0.390 109.111 108.800 -0.131 0.000 2.488 69 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 69 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 69 G C -3.585 171.163 174.900 -0.254 0.000 1.339 69 G CA -1.208 43.810 45.100 -0.136 0.000 0.803 69 G HN 0.053 nan 8.290 nan 0.000 0.482 70 P HA 0.453 nan 4.420 nan 0.000 0.270 70 P C -0.198 176.778 177.300 -0.540 0.000 1.223 70 P CA -0.164 62.502 63.100 -0.722 0.000 0.785 70 P CB 0.767 31.662 31.700 -1.342 0.000 0.923 71 I N -2.125 118.210 120.570 -0.393 0.000 2.969 71 I HA 0.605 4.775 4.170 0.000 0.000 0.307 71 I C -1.309 174.866 176.117 0.097 0.000 1.149 71 I CA -1.402 59.864 61.300 -0.057 0.000 1.008 71 I CB 2.279 40.145 38.000 -0.222 0.000 1.232 71 I HN 0.101 nan 8.210 nan 0.000 0.435 72 I N 3.221 123.952 120.570 0.267 0.000 2.433 72 I HA 0.366 4.536 4.170 0.000 0.000 0.292 72 I C -0.070 176.088 176.117 0.068 0.000 1.001 72 I CA -0.465 61.006 61.300 0.286 0.000 1.119 72 I CB 2.285 40.508 38.000 0.372 0.000 1.289 72 I HN 0.739 nan 8.210 nan 0.000 0.438 73 S N 7.003 122.766 115.700 0.106 0.000 2.451 73 S HA 0.806 5.276 4.470 0.000 0.000 0.301 73 S C -0.684 174.057 174.600 0.235 0.000 1.116 73 S CA -0.669 57.504 58.200 -0.045 0.000 1.093 73 S CB 1.272 64.331 63.200 -0.235 0.000 1.017 73 S HN 0.445 nan 8.310 nan 0.000 0.482 74 I N 2.154 122.782 120.570 0.097 0.000 2.582 74 I HA 0.409 4.579 4.170 0.000 0.000 0.292 74 I C -1.076 174.927 176.117 -0.190 0.000 1.066 74 I CA -1.241 59.999 61.300 -0.101 0.000 1.053 74 I CB 2.398 40.170 38.000 -0.380 0.000 1.241 74 I HN 0.380 nan 8.210 nan 0.000 0.421 75 V N 5.992 125.684 119.914 -0.371 0.000 2.347 75 V HA 0.348 4.468 4.120 0.000 0.000 0.280 75 V C -0.829 175.088 176.094 -0.295 0.000 1.021 75 V CA -0.436 61.686 62.300 -0.296 0.000 0.847 75 V CB 0.916 32.503 31.823 -0.392 0.000 0.990 75 V HN 0.443 nan 8.190 nan 0.000 0.444 76 Y N 2.975 123.240 120.300 -0.058 0.000 2.387 76 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 76 Y C 0.398 176.290 175.900 -0.013 0.000 1.067 76 Y CA -0.408 57.669 58.100 -0.038 0.000 1.114 76 Y CB 1.803 40.203 38.460 -0.101 0.000 1.208 76 Y HN 0.595 nan 8.280 nan 0.000 0.458 77 E N 1.739 122.094 120.200 0.258 0.000 2.222 77 E HA 0.727 5.077 4.350 0.000 0.000 0.267 77 E C -0.777 176.025 176.600 0.336 0.000 0.884 77 E CA -0.672 55.853 56.400 0.207 0.000 0.764 77 E CB 1.844 31.617 29.700 0.122 0.000 1.169 77 E HN 0.874 nan 8.360 nan 0.000 0.413 78 G N 1.362 110.358 108.800 0.325 0.000 2.325 78 G HA2 0.084 4.044 3.960 0.000 0.000 0.297 78 G HA3 0.084 4.044 3.960 0.000 0.000 0.297 78 G C -1.018 174.055 174.900 0.288 0.000 1.448 78 G CA -0.834 44.464 45.100 0.329 0.000 0.838 78 G HN 0.393 nan 8.290 nan 0.000 0.579 79 T N 1.033 115.675 114.554 0.146 0.000 2.822 79 T HA 0.309 4.659 4.350 0.000 0.000 0.288 79 T C 0.733 175.553 174.700 0.201 0.000 0.991 79 T CA 1.970 64.139 62.100 0.115 0.000 1.176 79 T CB 0.421 69.307 68.868 0.030 0.000 0.951 79 T HN 1.211 nan 8.240 nan 0.000 0.526 80 D N 1.532 122.022 120.400 0.149 0.000 2.870 80 D HA -0.246 4.394 4.640 0.000 0.000 0.228 80 D C 1.168 177.562 176.300 0.158 0.000 1.147 80 D CA 0.862 54.940 54.000 0.130 0.000 0.757 80 D CB -1.067 39.798 40.800 0.109 0.000 1.091 80 D HN 0.685 nan 8.370 nan 0.000 0.429 81 A N -0.238 122.677 122.820 0.159 0.000 1.908 81 A HA -0.148 4.172 4.320 0.000 0.000 0.218 81 A C 2.411 179.888 177.584 -0.179 0.000 1.181 81 A CA 1.592 53.585 52.037 -0.073 0.000 0.627 81 A CB -0.467 18.485 19.000 -0.079 0.000 0.818 81 A HN 0.550 nan 8.150 nan 0.000 0.445 82 I N -0.806 119.728 120.570 -0.059 0.000 2.099 82 I HA -0.269 3.902 4.170 0.000 0.000 0.239 82 I C 2.888 178.971 176.117 -0.057 0.000 1.066 82 I CA 1.786 63.053 61.300 -0.054 0.000 1.324 82 I CB -0.486 37.509 38.000 -0.008 0.000 1.037 82 I HN 0.438 nan 8.210 nan 0.000 0.401 83 S N 0.607 116.297 115.700 -0.017 0.000 2.356 83 S HA -0.180 4.291 4.470 0.000 0.000 0.223 83 S C 2.132 176.726 174.600 -0.010 0.000 1.032 83 S CA 1.341 59.538 58.200 -0.005 0.000 1.005 83 S CB -0.086 63.125 63.200 0.019 0.000 0.867 83 S HN 0.221 nan 8.310 nan 0.000 0.449 84 K N 0.970 121.379 120.400 0.015 0.000 2.057 84 K HA 0.092 4.412 4.320 0.000 0.000 0.206 84 K C 2.061 178.641 176.600 -0.034 0.000 1.050 84 K CA 1.147 57.472 56.287 0.063 0.000 0.935 84 K CB -0.701 31.975 32.500 0.294 0.000 0.715 84 K HN 0.498 nan 8.250 nan 0.000 0.439 85 I N 0.663 121.102 120.570 -0.218 0.000 2.546 85 I HA -0.162 4.008 4.170 0.000 0.000 0.255 85 I C 2.548 178.580 176.117 -0.141 0.000 1.163 85 I CA 0.511 61.653 61.300 -0.264 0.000 1.457 85 I CB -0.076 37.655 38.000 -0.447 0.000 1.092 85 I HN 0.096 nan 8.210 nan 0.000 0.434 86 R N 0.975 121.410 120.500 -0.108 0.000 2.081 86 R HA -0.115 4.225 4.340 0.000 0.000 0.235 86 R C 2.331 178.605 176.300 -0.044 0.000 1.131 86 R CA 1.385 57.442 56.100 -0.073 0.000 0.960 86 R CB -0.285 29.982 30.300 -0.054 0.000 0.856 86 R HN 0.357 nan 8.270 nan 0.000 0.436 87 R N -0.014 120.469 120.500 -0.028 0.000 2.115 87 R HA -0.082 4.259 4.340 0.000 0.000 0.230 87 R C 2.171 178.465 176.300 -0.011 0.000 1.111 87 R CA 0.683 56.778 56.100 -0.010 0.000 0.976 87 R CB -0.233 30.071 30.300 0.006 0.000 0.870 87 R HN 0.038 nan 8.270 nan 0.000 0.445 88 L N 1.368 122.580 121.223 -0.019 0.000 2.046 88 L HA -0.194 4.146 4.340 0.000 0.000 0.208 88 L C 2.492 179.347 176.870 -0.025 0.000 1.077 88 L CA 1.736 56.565 54.840 -0.018 0.000 0.747 88 L CB -0.832 41.209 42.059 -0.031 0.000 0.896 88 L HN 0.226 nan 8.230 nan 0.000 0.432 89 Q N -0.603 119.175 119.800 -0.037 0.000 2.096 89 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 89 Q C 1.322 177.313 176.000 -0.015 0.000 0.982 89 Q CA 1.180 56.967 55.803 -0.027 0.000 0.850 89 Q CB -0.173 28.541 28.738 -0.040 0.000 0.901 89 Q HN 0.521 nan 8.270 nan 0.000 0.422 90 G N 1.157 109.948 108.800 -0.014 0.000 2.578 90 G HA2 -0.393 3.567 3.960 0.000 0.000 0.284 90 G HA3 -0.393 3.567 3.960 0.000 0.000 0.284 90 G C -0.341 174.556 174.900 -0.004 0.000 1.283 90 G CA 0.287 45.383 45.100 -0.008 0.000 0.944 90 G HN 0.840 nan 8.290 nan 0.000 0.558 91 N N -1.701 116.997 118.700 -0.003 0.000 2.571 91 N HA 0.577 5.317 4.740 0.000 0.000 0.273 91 N C 1.185 176.691 175.510 -0.006 0.000 1.340 91 N CA -0.314 52.733 53.050 -0.004 0.000 0.789 91 N CB 0.817 39.302 38.487 -0.003 0.000 1.514 91 N HN 1.286 nan 8.380 nan 0.000 0.499 92 I N -2.280 118.284 120.570 -0.010 0.000 2.916 92 I HA 0.001 4.171 4.170 0.000 0.000 0.267 92 I C 0.559 176.669 176.117 -0.011 0.000 1.263 92 I CA 0.891 62.184 61.300 -0.013 0.000 1.471 92 I CB -0.380 37.608 38.000 -0.020 0.000 1.089 92 I HN 0.398 nan 8.210 nan 0.000 0.468 93 L N 1.002 122.220 121.223 -0.009 0.000 2.249 93 L HA 0.086 4.426 4.340 0.000 0.000 0.207 93 L C 1.377 178.244 176.870 -0.005 0.000 1.090 93 L CA 0.842 55.677 54.840 -0.007 0.000 0.802 93 L CB -0.402 41.653 42.059 -0.006 0.000 0.947 93 L HN 0.399 nan 8.230 nan 0.000 0.453 94 T N -1.114 113.437 114.554 -0.004 0.000 2.781 94 T HA 0.427 4.777 4.350 0.000 0.000 0.305 94 T C -2.531 172.167 174.700 -0.004 0.000 1.001 94 T CA -2.159 59.939 62.100 -0.003 0.000 0.950 94 T CB 1.144 70.010 68.868 -0.002 0.000 0.955 94 T HN -0.222 nan 8.240 nan 0.000 0.471 95 P HA 0.321 nan 4.420 nan 0.000 0.267 95 P C 1.235 178.533 177.300 -0.003 0.000 1.201 95 P CA 1.062 64.159 63.100 -0.004 0.000 0.775 95 P CB 0.273 31.970 31.700 -0.004 0.000 0.854 96 G N 0.076 108.874 108.800 -0.003 0.000 2.232 96 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 96 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 96 G C 0.363 175.261 174.900 -0.003 0.000 0.996 96 G CA 0.337 45.435 45.100 -0.003 0.000 0.626 96 G HN 0.852 nan 8.290 nan 0.000 0.509 97 T N -1.435 113.117 114.554 -0.004 0.000 2.922 97 T HA 0.759 5.109 4.350 0.000 0.000 0.281 97 T C 1.666 176.363 174.700 -0.006 0.000 1.005 97 T CA -0.165 61.932 62.100 -0.005 0.000 0.982 97 T CB 1.589 70.454 68.868 -0.005 0.000 1.158 97 T HN 0.152 nan 8.240 nan 0.000 0.566 98 I N 0.266 120.832 120.570 -0.007 0.000 2.142 98 I HA -0.109 4.061 4.170 0.000 0.000 0.240 98 I C 3.130 179.246 176.117 -0.002 0.000 1.078 98 I CA 1.218 62.514 61.300 -0.006 0.000 1.343 98 I CB -0.331 37.665 38.000 -0.007 0.000 1.046 98 I HN 0.615 nan 8.210 nan 0.000 0.405 99 R N 0.606 121.106 120.500 -0.001 0.000 2.092 99 R HA -0.074 4.266 4.340 0.000 0.000 0.231 99 R C 2.422 178.719 176.300 -0.004 0.000 1.119 99 R CA 1.303 57.403 56.100 0.000 0.000 0.970 99 R CB -0.653 29.647 30.300 0.001 0.000 0.864 99 R HN 0.459 nan 8.270 nan 0.000 0.440 100 G N 1.153 109.950 108.800 -0.005 0.000 2.418 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 100 G C 0.849 175.746 174.900 -0.005 0.000 1.158 100 G CA 1.009 46.106 45.100 -0.005 0.000 0.771 100 G HN 0.219 nan 8.290 nan 0.000 0.545 101 D N -0.072 120.325 120.400 -0.005 0.000 2.183 101 D HA 0.065 4.705 4.640 0.000 0.000 0.205 101 D C 2.401 178.698 176.300 -0.005 0.000 0.962 101 D CA 0.550 54.547 54.000 -0.005 0.000 0.849 101 D CB 0.133 40.930 40.800 -0.005 0.000 0.978 101 D HN 0.353 nan 8.370 nan 0.000 0.488 102 L N -0.722 120.498 121.223 -0.004 0.000 2.781 102 L HA 0.424 4.764 4.340 0.000 0.000 0.245 102 L C 0.627 177.496 176.870 -0.002 0.000 1.118 102 L CA -0.190 54.648 54.840 -0.003 0.000 0.918 102 L CB 0.580 42.638 42.059 -0.003 0.000 1.246 102 L HN -0.166 nan 8.230 nan 0.000 0.526 103 A N 0.386 123.204 122.820 -0.004 0.000 2.356 103 A HA 0.659 4.979 4.320 0.000 0.000 0.323 103 A C -0.496 177.079 177.584 -0.016 0.000 1.119 103 A CA -0.272 51.761 52.037 -0.007 0.000 0.790 103 A CB 1.232 20.230 19.000 -0.003 0.000 1.273 103 A HN 0.102 nan 8.150 nan 0.000 0.452 104 N N 0.434 119.119 118.700 -0.025 0.000 2.622 104 N HA 0.267 5.007 4.740 0.000 0.000 0.293 104 N C -1.656 173.826 175.510 -0.047 0.000 1.788 104 N CA -0.059 52.972 53.050 -0.031 0.000 0.860 104 N CB 0.508 38.980 38.487 -0.024 0.000 1.388 104 N HN 0.713 nan 8.380 nan 0.000 0.496 105 D N -0.859 119.504 120.400 -0.061 0.000 2.602 105 D HA 0.263 4.903 4.640 0.000 0.000 0.236 105 D C 0.254 176.493 176.300 -0.101 0.000 1.209 105 D CA -0.611 53.335 54.000 -0.090 0.000 0.831 105 D CB 1.445 42.170 40.800 -0.126 0.000 1.478 105 D HN -0.003 nan 8.370 nan 0.000 0.438 106 I N 1.767 122.266 120.570 -0.117 0.000 2.876 106 I HA 0.208 4.378 4.170 0.000 0.000 0.264 106 I C 1.729 177.733 176.117 -0.188 0.000 1.204 106 I CA 0.979 62.199 61.300 -0.134 0.000 1.485 106 I CB -0.018 37.907 38.000 -0.125 0.000 1.103 106 I HN 0.410 nan 8.210 nan 0.000 0.446 107 R N 0.373 120.741 120.500 -0.220 0.000 2.098 107 R HA 0.196 4.536 4.340 0.000 0.000 0.203 107 R C 0.273 176.359 176.300 -0.357 0.000 1.166 107 R CA 0.045 55.970 56.100 -0.292 0.000 1.090 107 R CB 0.111 30.201 30.300 -0.350 0.000 0.992 107 R HN 0.245 nan 8.270 nan 0.000 0.477 108 E N 2.523 122.440 120.200 -0.471 0.000 1.814 108 E HA 0.018 4.368 4.350 0.000 0.000 0.264 108 E C -0.806 175.738 176.600 -0.093 0.000 1.179 108 E CA -0.114 56.028 56.400 -0.429 0.000 0.972 108 E CB 0.368 29.782 29.700 -0.476 0.000 1.077 108 E HN 0.393 nan 8.360 nan 0.000 0.417 109 N N 3.914 122.632 118.700 0.029 0.000 2.365 109 N HA 0.110 4.850 4.740 0.000 0.000 0.257 109 N C 0.625 176.188 175.510 0.089 0.000 1.287 109 N CA -0.370 52.706 53.050 0.042 0.000 0.882 109 N CB 0.117 38.614 38.487 0.017 0.000 1.250 109 N HN 0.477 nan 8.380 nan 0.000 0.507 110 L N -1.768 119.540 121.223 0.141 0.000 3.271 110 L HA -0.270 4.070 4.340 0.000 0.000 0.385 110 L C 0.038 176.969 176.870 0.102 0.000 0.696 110 L CA 1.705 56.612 54.840 0.112 0.000 3.118 110 L CB -1.005 41.087 42.059 0.054 0.000 0.639 110 L HN 0.464 nan 8.230 nan 0.000 0.752 111 I N -1.311 119.323 120.570 0.107 0.000 2.827 111 I HA 0.461 4.631 4.170 0.000 0.000 0.298 111 I C -0.740 175.468 176.117 0.151 0.000 1.235 111 I CA -0.658 60.702 61.300 0.100 0.000 1.021 111 I CB 2.152 40.184 38.000 0.054 0.000 1.259 111 I HN 0.180 nan 8.210 nan 0.000 0.427 112 H N 6.034 125.140 119.070 0.061 0.000 2.569 112 H HA 0.875 5.431 4.556 0.000 0.000 0.357 112 H C -1.397 173.972 175.328 0.068 0.000 1.153 112 H CA -0.272 55.832 56.048 0.095 0.000 1.193 112 H CB 1.926 31.762 29.762 0.123 0.000 1.602 112 H HN 0.748 nan 8.280 nan 0.000 0.523 113 A N 3.021 125.441 122.820 -0.667 0.000 2.455 113 A HA 0.471 4.791 4.320 0.000 0.000 0.300 113 A C -0.728 176.541 177.584 -0.525 0.000 1.040 113 A CA -0.781 51.021 52.037 -0.391 0.000 0.697 113 A CB 1.310 20.204 19.000 -0.177 0.000 1.265 113 A HN 0.758 nan 8.150 nan 0.000 0.407 114 S N 1.096 116.709 115.700 -0.146 0.000 2.563 114 S HA 0.228 4.698 4.470 0.000 0.000 0.284 114 S C 0.470 175.048 174.600 -0.038 0.000 1.331 114 S CA 0.599 58.803 58.200 0.007 0.000 1.047 114 S CB 0.568 63.828 63.200 0.101 0.000 0.859 114 S HN 0.810 nan 8.310 nan 0.000 0.514 115 D N -0.891 119.513 120.400 0.006 0.000 2.431 115 D HA 0.155 4.795 4.640 0.000 0.000 0.213 115 D C 0.201 176.513 176.300 0.020 0.000 1.130 115 D CA -0.230 53.773 54.000 0.005 0.000 0.834 115 D CB -0.016 40.798 40.800 0.023 0.000 0.985 115 D HN 0.419 nan 8.370 nan 0.000 0.504 116 S N -1.629 114.087 115.700 0.028 0.000 2.587 116 S HA 0.250 4.720 4.470 0.000 0.000 0.269 116 S C 0.425 175.044 174.600 0.032 0.000 1.154 116 S CA -0.805 57.412 58.200 0.027 0.000 0.824 116 S CB 1.295 64.513 63.200 0.029 0.000 1.118 116 S HN -0.126 nan 8.310 nan 0.000 0.462 117 E N 0.518 120.735 120.200 0.028 0.000 2.118 117 E HA -0.176 4.174 4.350 0.000 0.000 0.195 117 E C 0.595 177.217 176.600 0.035 0.000 0.992 117 E CA 1.647 58.066 56.400 0.031 0.000 0.804 117 E CB -0.160 29.556 29.700 0.027 0.000 0.741 117 E HN 0.609 nan 8.360 nan 0.000 0.458 118 D N -0.051 120.368 120.400 0.032 0.000 2.123 118 D HA -0.091 4.550 4.640 0.000 0.000 0.200 118 D C 2.224 178.547 176.300 0.038 0.000 0.976 118 D CA 1.403 55.422 54.000 0.031 0.000 0.831 118 D CB -0.186 40.628 40.800 0.024 0.000 0.974 118 D HN 0.119 nan 8.370 nan 0.000 0.469 119 S N 0.359 116.085 115.700 0.043 0.000 2.428 119 S HA 0.044 4.514 4.470 0.000 0.000 0.230 119 S C 2.118 176.764 174.600 0.077 0.000 1.014 119 S CA 0.876 59.108 58.200 0.053 0.000 0.957 119 S CB -0.071 63.168 63.200 0.064 0.000 0.784 119 S HN 0.193 nan 8.310 nan 0.000 0.499 120 A N 1.803 124.668 122.820 0.075 0.000 1.858 120 A HA 0.070 4.390 4.320 0.000 0.000 0.216 120 A C 2.419 180.060 177.584 0.095 0.000 1.190 120 A CA 1.666 53.757 52.037 0.090 0.000 0.617 120 A CB -1.230 17.808 19.000 0.064 0.000 0.827 120 A HN 0.424 nan 8.150 nan 0.000 0.443 121 V N 0.541 120.498 119.914 0.072 0.000 2.295 121 V HA -0.254 3.866 4.120 0.000 0.000 0.246 121 V C 2.414 178.555 176.094 0.078 0.000 1.049 121 V CA 2.525 64.866 62.300 0.069 0.000 1.024 121 V CB -0.774 31.079 31.823 0.050 0.000 0.648 121 V HN 0.647 nan 8.190 nan 0.000 0.447 122 D N -0.030 120.408 120.400 0.064 0.000 2.097 122 D HA -0.183 4.457 4.640 0.000 0.000 0.195 122 D C 2.219 178.566 176.300 0.077 0.000 0.989 122 D CA 1.634 55.664 54.000 0.050 0.000 0.827 122 D CB -0.062 40.753 40.800 0.024 0.000 0.966 122 D HN 0.571 nan 8.370 nan 0.000 0.456 123 E N -0.467 119.805 120.200 0.120 0.000 2.152 123 E HA -0.048 4.302 4.350 0.000 0.000 0.192 123 E C 2.379 179.203 176.600 0.373 0.000 0.983 123 E CA 0.270 56.808 56.400 0.229 0.000 0.818 123 E CB 0.096 29.942 29.700 0.243 0.000 0.758 123 E HN 0.388 nan 8.360 nan 0.000 0.467 124 I N 1.384 122.129 120.570 0.292 0.000 2.226 124 I HA -0.289 3.881 4.170 0.000 0.000 0.245 124 I C 2.688 179.010 176.117 0.342 0.000 1.100 124 I CA 1.339 62.848 61.300 0.348 0.000 1.374 124 I CB -0.389 37.735 38.000 0.206 0.000 1.057 124 I HN 0.150 nan 8.210 nan 0.000 0.413 125 S N 1.270 117.089 115.700 0.198 0.000 2.368 125 S HA -0.127 4.343 4.470 0.000 0.000 0.224 125 S C 2.018 176.656 174.600 0.064 0.000 1.029 125 S CA 0.849 59.127 58.200 0.130 0.000 0.988 125 S CB -0.807 62.436 63.200 0.071 0.000 0.838 125 S HN 0.407 nan 8.310 nan 0.000 0.462 126 I N -0.439 120.127 120.570 -0.006 0.000 2.208 126 I HA -0.158 4.012 4.170 0.000 0.000 0.245 126 I C 2.255 178.139 176.117 -0.388 0.000 1.097 126 I CA 1.663 62.815 61.300 -0.246 0.000 1.363 126 I CB -0.369 37.399 38.000 -0.387 0.000 1.051 126 I HN 0.374 nan 8.210 nan 0.000 0.413 127 W N -0.714 120.577 121.300 -0.014 0.000 2.812 127 W HA 0.132 4.792 4.660 0.000 0.000 0.263 127 W C 0.376 176.610 176.519 -0.475 0.000 1.284 127 W CA -0.143 57.078 57.345 -0.206 0.000 1.430 127 W CB 0.224 29.584 29.460 -0.167 0.000 1.088 127 W HN -0.140 nan 8.180 nan 0.000 0.623 128 F N 0.122 120.234 119.950 0.271 0.000 2.710 128 F HA 0.295 4.822 4.527 0.000 0.000 0.345 128 F C -1.887 173.979 175.800 0.109 0.000 1.362 128 F CA -2.071 56.042 58.000 0.188 0.000 1.175 128 F CB 0.643 39.743 39.000 0.167 0.000 1.561 128 F HN -0.275 nan 8.300 nan 0.000 0.593 129 P HA -0.145 nan 4.420 nan 0.000 0.217 129 P C 0.679 178.046 177.300 0.111 0.000 1.150 129 P CA 1.207 64.369 63.100 0.103 0.000 0.832 129 P CB 0.191 31.919 31.700 0.045 0.000 0.787 130 E N 0.000 120.277 120.200 0.129 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.465 56.400 0.109 0.000 0.976 130 E CB 0.000 29.758 29.700 0.097 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440