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 3fbc_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN 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 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.115 45.100 0.025 0.000 0.502 1 L N 0.779 122.025 121.223 0.039 0.000 2.559 1 L HA 0.194 4.534 4.340 0.000 0.000 0.282 1 L C 0.690 177.599 176.870 0.065 0.000 1.232 1 L CA 0.431 55.305 54.840 0.056 0.000 0.885 1 L CB 0.215 42.302 42.059 0.047 0.000 1.131 1 L HN 0.479 nan 8.230 nan 0.000 0.498 2 Q N 3.506 123.361 119.800 0.091 0.000 2.458 2 Q HA 0.602 4.942 4.340 0.000 0.000 0.282 2 Q C -1.078 174.979 176.000 0.094 0.000 1.106 2 Q CA -1.102 54.751 55.803 0.083 0.000 0.814 2 Q CB 2.873 31.660 28.738 0.082 0.000 1.425 2 Q HN 0.512 nan 8.270 nan 0.000 0.437 3 R N 0.398 120.942 120.500 0.073 0.000 2.711 3 R HA 0.656 4.996 4.340 0.000 0.000 0.284 3 R C -0.627 175.711 176.300 0.064 0.000 0.968 3 R CA -0.591 55.552 56.100 0.071 0.000 0.924 3 R CB 2.160 32.485 30.300 0.042 0.000 1.162 3 R HN 0.595 nan 8.270 nan 0.000 0.465 4 T N 0.962 115.557 114.554 0.067 0.000 2.883 4 T HA 0.525 4.875 4.350 0.000 0.000 0.296 4 T C -1.583 173.170 174.700 0.087 0.000 1.117 4 T CA -0.694 61.445 62.100 0.066 0.000 1.006 4 T CB 1.653 70.535 68.868 0.023 0.000 1.191 4 T HN 0.397 nan 8.240 nan 0.000 0.508 5 L N 3.219 124.516 121.223 0.123 0.000 2.307 5 L HA 0.867 5.207 4.340 0.000 0.000 0.284 5 L C -1.299 175.670 176.870 0.165 0.000 1.023 5 L CA -0.390 54.545 54.840 0.160 0.000 0.810 5 L CB 1.516 43.734 42.059 0.266 0.000 1.231 5 L HN 0.476 nan 8.230 nan 0.000 0.423 6 V N 6.033 126.014 119.914 0.112 0.000 2.656 6 V HA 0.487 4.607 4.120 0.000 0.000 0.307 6 V C -0.431 175.673 176.094 0.017 0.000 1.051 6 V CA -0.558 61.813 62.300 0.118 0.000 0.893 6 V CB 1.967 33.911 31.823 0.201 0.000 0.999 6 V HN 0.600 nan 8.190 nan 0.000 0.426 7 L N 5.347 126.586 121.223 0.025 0.000 2.333 7 L HA 0.571 4.911 4.340 0.000 0.000 0.280 7 L C -0.849 176.023 176.870 0.004 0.000 1.004 7 L CA -0.718 54.047 54.840 -0.124 0.000 0.820 7 L CB 1.846 43.715 42.059 -0.316 0.000 1.247 7 L HN 0.389 nan 8.230 nan 0.000 0.416 8 I N 3.583 124.167 120.570 0.024 0.000 2.301 8 I HA 0.247 4.417 4.170 0.000 0.000 0.292 8 I C 0.507 176.699 176.117 0.125 0.000 1.046 8 I CA -0.401 60.943 61.300 0.073 0.000 1.282 8 I CB 0.674 38.710 38.000 0.060 0.000 1.409 8 I HN 0.574 nan 8.210 nan 0.000 0.484 9 K N 7.502 127.965 120.400 0.103 0.000 2.138 9 K HA 0.228 4.548 4.320 0.000 0.000 0.251 9 K C -1.454 175.242 176.600 0.161 0.000 1.015 9 K CA -1.271 55.054 56.287 0.063 0.000 0.917 9 K CB 0.353 32.925 32.500 0.119 0.000 1.021 9 K HN 0.189 nan 8.250 nan 0.000 0.485 10 P HA -0.199 nan 4.420 nan 0.000 0.218 10 P C 0.397 177.860 177.300 0.272 0.000 1.148 10 P CA 1.338 64.499 63.100 0.102 0.000 0.822 10 P CB 0.052 31.627 31.700 -0.208 0.000 0.784 11 D N 0.129 120.727 120.400 0.328 0.000 2.144 11 D HA -0.167 4.473 4.640 0.000 0.000 0.199 11 D C 1.806 178.218 176.300 0.185 0.000 0.984 11 D CA 1.627 55.805 54.000 0.296 0.000 0.834 11 D CB -1.319 39.665 40.800 0.307 0.000 0.955 11 D HN 0.119 nan 8.370 nan 0.000 0.465 12 A N -0.145 122.760 122.820 0.143 0.000 1.978 12 A HA -0.082 4.238 4.320 0.000 0.000 0.220 12 A C 2.025 179.548 177.584 -0.102 0.000 1.170 12 A CA 1.047 53.075 52.037 -0.013 0.000 0.636 12 A CB -1.029 17.910 19.000 -0.102 0.000 0.810 12 A HN 0.240 nan 8.150 nan 0.000 0.448 13 F N -0.474 119.519 119.950 0.072 0.000 2.234 13 F HA -0.032 4.495 4.527 0.000 0.000 0.296 13 F C 2.458 178.297 175.800 0.064 0.000 1.089 13 F CA 1.222 59.266 58.000 0.073 0.000 1.343 13 F CB -0.185 38.869 39.000 0.089 0.000 1.040 13 F HN 0.125 nan 8.300 nan 0.000 0.498 14 E N 0.945 121.296 120.200 0.251 0.000 2.070 14 E HA -0.177 4.173 4.350 0.000 0.000 0.197 14 E C 1.774 178.438 176.600 0.107 0.000 1.004 14 E CA 1.344 57.840 56.400 0.161 0.000 0.805 14 E CB -0.162 29.627 29.700 0.149 0.000 0.744 14 E HN 0.364 nan 8.360 nan 0.000 0.451 15 R N -0.330 120.220 120.500 0.083 0.000 2.388 15 R HA 0.185 4.525 4.340 0.000 0.000 0.247 15 R C 0.272 176.584 176.300 0.020 0.000 0.931 15 R CA 0.271 56.399 56.100 0.046 0.000 1.082 15 R CB 0.282 30.605 30.300 0.038 0.000 1.135 15 R HN -0.103 nan 8.270 nan 0.000 0.525 16 S N 0.862 116.573 115.700 0.017 0.000 3.631 16 S HA -0.135 4.335 4.470 0.000 0.000 0.366 16 S C 0.345 174.920 174.600 -0.043 0.000 0.993 16 S CA 0.506 58.700 58.200 -0.011 0.000 1.167 16 S CB -1.063 62.142 63.200 0.008 0.000 0.909 16 S HN 0.434 nan 8.310 nan 0.000 0.478 17 L N -0.451 120.726 121.223 -0.076 0.000 3.066 17 L HA 0.185 4.525 4.340 0.000 0.000 0.265 17 L C 1.626 178.423 176.870 -0.122 0.000 1.232 17 L CA -0.139 54.657 54.840 -0.074 0.000 1.031 17 L CB 0.410 42.442 42.059 -0.045 0.000 1.379 17 L HN 0.301 nan 8.230 nan 0.000 0.563 18 V N 0.368 120.160 119.914 -0.203 0.000 2.270 18 V HA -0.254 3.866 4.120 0.000 0.000 0.245 18 V C 2.720 178.739 176.094 -0.124 0.000 1.043 18 V CA 2.088 64.233 62.300 -0.259 0.000 1.014 18 V CB -0.641 30.918 31.823 -0.441 0.000 0.645 18 V HN 0.551 nan 8.190 nan 0.000 0.447 19 A N 0.157 122.923 122.820 -0.090 0.000 1.908 19 A HA -0.308 4.012 4.320 0.000 0.000 0.218 19 A C 2.202 179.768 177.584 -0.031 0.000 1.181 19 A CA 2.303 54.314 52.037 -0.044 0.000 0.627 19 A CB -0.612 18.367 19.000 -0.034 0.000 0.818 19 A HN 0.623 nan 8.150 nan 0.000 0.445 20 E N 0.263 120.441 120.200 -0.038 0.000 2.058 20 E HA -0.187 4.163 4.350 0.000 0.000 0.194 20 E C 1.734 178.320 176.600 -0.023 0.000 0.997 20 E CA 1.806 58.190 56.400 -0.027 0.000 0.801 20 E CB -0.370 29.313 29.700 -0.027 0.000 0.746 20 E HN 0.654 nan 8.360 nan 0.000 0.450 21 I N -0.214 120.338 120.570 -0.030 0.000 2.202 21 I HA -0.268 3.902 4.170 0.000 0.000 0.242 21 I C 2.530 178.643 176.117 -0.006 0.000 1.091 21 I CA 1.239 62.527 61.300 -0.020 0.000 1.368 21 I CB -0.288 37.700 38.000 -0.021 0.000 1.058 21 I HN 0.238 nan 8.210 nan 0.000 0.410 22 M N 0.372 119.979 119.600 0.012 0.000 2.229 22 M HA -0.092 4.388 4.480 0.000 0.000 0.264 22 M C 2.349 178.664 176.300 0.026 0.000 1.063 22 M CA 1.774 57.108 55.300 0.057 0.000 1.114 22 M CB -0.720 31.932 32.600 0.086 0.000 1.387 22 M HN 0.349 nan 8.290 nan 0.000 0.420 23 G N 0.568 109.373 108.800 0.008 0.000 2.469 23 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 23 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 23 G C 1.662 176.556 174.900 -0.009 0.000 1.150 23 G CA 0.750 45.851 45.100 0.002 0.000 0.763 23 G HN 0.391 nan 8.290 nan 0.000 0.561 24 R N -0.124 120.365 120.500 -0.019 0.000 2.075 24 R HA 0.055 4.395 4.340 0.000 0.000 0.232 24 R C 2.615 178.894 176.300 -0.035 0.000 1.126 24 R CA 1.103 57.188 56.100 -0.023 0.000 0.963 24 R CB -0.436 29.848 30.300 -0.027 0.000 0.858 24 R HN 0.416 nan 8.270 nan 0.000 0.435 25 I N 0.709 121.227 120.570 -0.087 0.000 2.252 25 I HA -0.220 3.950 4.170 0.000 0.000 0.245 25 I C 2.617 178.689 176.117 -0.076 0.000 1.102 25 I CA 1.157 62.351 61.300 -0.176 0.000 1.385 25 I CB -0.315 37.380 38.000 -0.508 0.000 1.064 25 I HN 0.234 nan 8.210 nan 0.000 0.414 26 E N 1.398 121.573 120.200 -0.042 0.000 2.085 26 E HA -0.244 4.106 4.350 0.000 0.000 0.194 26 E C 2.082 178.686 176.600 0.007 0.000 0.994 26 E CA 1.137 57.545 56.400 0.014 0.000 0.801 26 E CB 0.176 29.898 29.700 0.036 0.000 0.743 26 E HN 0.264 nan 8.360 nan 0.000 0.453 27 K N 0.594 120.995 120.400 0.001 0.000 2.147 27 K HA -0.160 4.160 4.320 0.000 0.000 0.205 27 K C 1.925 178.518 176.600 -0.012 0.000 1.049 27 K CA 0.944 57.227 56.287 -0.006 0.000 0.936 27 K CB -0.183 32.315 32.500 -0.005 0.000 0.722 27 K HN 0.045 nan 8.250 nan 0.000 0.446 28 K N 1.035 121.447 120.400 0.020 0.000 2.505 28 K HA -0.023 4.297 4.320 0.000 0.000 0.192 28 K C 0.025 176.533 176.600 -0.154 0.000 1.025 28 K CA 0.165 56.462 56.287 0.016 0.000 1.086 28 K CB -0.171 32.437 32.500 0.180 0.000 0.840 28 K HN 0.189 nan 8.250 nan 0.000 0.514 29 N N -0.613 118.008 118.700 -0.132 0.000 2.869 29 N HA -0.174 4.566 4.740 0.000 0.000 0.249 29 N C -1.183 174.124 175.510 -0.338 0.000 1.104 29 N CA -0.087 52.833 53.050 -0.216 0.000 0.760 29 N CB -0.944 37.394 38.487 -0.249 0.000 1.108 29 N HN 0.039 nan 8.380 nan 0.000 0.555 30 F N 0.957 120.861 119.950 -0.077 0.000 2.379 30 F HA 0.486 5.013 4.527 0.000 0.000 0.332 30 F C 0.760 176.582 175.800 0.037 0.000 1.096 30 F CA -0.231 57.732 58.000 -0.062 0.000 1.105 30 F CB 1.167 40.044 39.000 -0.206 0.000 1.189 30 F HN -0.182 nan 8.300 nan 0.000 0.515 31 K N 2.318 122.920 120.400 0.335 0.000 2.292 31 K HA 0.495 4.815 4.320 0.000 0.000 0.257 31 K C -0.818 175.971 176.600 0.316 0.000 0.940 31 K CA -0.373 56.067 56.287 0.256 0.000 0.811 31 K CB 1.289 33.867 32.500 0.130 0.000 1.120 31 K HN 0.444 nan 8.250 nan 0.000 0.428 32 I N 3.867 124.567 120.570 0.217 0.000 2.505 32 I HA -0.069 4.101 4.170 0.000 0.000 0.287 32 I C 0.998 177.093 176.117 -0.037 0.000 1.104 32 I CA 0.040 61.347 61.300 0.013 0.000 1.387 32 I CB 0.708 38.697 38.000 -0.018 0.000 1.404 32 I HN 0.432 nan 8.210 nan 0.000 0.528 33 V N 4.947 124.793 119.914 -0.113 0.000 2.492 33 V HA 0.019 4.139 4.120 0.000 0.000 0.241 33 V C 0.666 176.655 176.094 -0.175 0.000 1.041 33 V CA 1.146 63.377 62.300 -0.115 0.000 1.057 33 V CB 0.393 32.147 31.823 -0.116 0.000 0.711 33 V HN 0.881 nan 8.190 nan 0.000 0.468 34 S N -0.835 114.682 115.700 -0.305 0.000 2.579 34 S HA 0.782 5.252 4.470 0.000 0.000 0.272 34 S C -0.877 173.565 174.600 -0.264 0.000 1.141 34 S CA -0.564 57.449 58.200 -0.311 0.000 0.843 34 S CB 2.700 65.608 63.200 -0.487 0.000 1.122 34 S HN 0.171 nan 8.310 nan 0.000 0.468 35 M N 1.204 120.818 119.600 0.023 0.000 2.365 35 M HA 0.522 5.002 4.480 0.000 0.000 0.287 35 M C -2.313 174.142 176.300 0.259 0.000 1.154 35 M CA -0.236 55.160 55.300 0.161 0.000 0.941 35 M CB 2.085 34.709 32.600 0.040 0.000 1.704 35 M HN 0.816 nan 8.290 nan 0.000 0.479 36 K N 3.092 123.645 120.400 0.256 0.000 2.468 36 K HA 0.485 4.805 4.320 0.000 0.000 0.252 36 K C -1.930 174.615 176.600 -0.092 0.000 0.932 36 K CA -0.605 55.659 56.287 -0.038 0.000 0.794 36 K CB 2.866 35.196 32.500 -0.284 0.000 1.241 36 K HN 0.590 nan 8.250 nan 0.000 0.428 37 F N 2.771 122.515 119.950 -0.343 0.000 2.402 37 F HA 0.430 4.958 4.527 0.000 0.000 0.355 37 F C -1.498 174.093 175.800 -0.349 0.000 1.123 37 F CA -0.762 57.112 58.000 -0.210 0.000 1.021 37 F CB 0.656 39.607 39.000 -0.082 0.000 1.160 37 F HN 0.455 nan 8.300 nan 0.000 0.451 38 W N 5.508 126.323 121.300 -0.809 0.000 2.278 38 W HA 0.335 4.995 4.660 0.000 0.000 0.317 38 W C 1.190 177.061 176.519 -1.081 0.000 1.030 38 W CA -0.696 56.217 57.345 -0.721 0.000 1.334 38 W CB 1.266 30.518 29.460 -0.347 0.000 1.215 38 W HN 0.662 nan 8.180 nan 0.000 0.405 39 S N 1.232 116.443 115.700 -0.815 0.000 2.440 39 S HA -0.185 4.285 4.470 0.000 0.000 0.240 39 S C 0.598 175.019 174.600 -0.299 0.000 1.014 39 S CA 0.914 58.799 58.200 -0.526 0.000 0.980 39 S CB 0.004 63.106 63.200 -0.165 0.000 0.775 39 S HN 0.521 nan 8.310 nan 0.000 0.499 40 K N 0.179 120.470 120.400 -0.181 0.000 2.579 40 K HA 0.484 4.804 4.320 0.000 0.000 0.283 40 K C -1.326 175.248 176.600 -0.044 0.000 1.069 40 K CA -0.166 56.049 56.287 -0.119 0.000 0.977 40 K CB 1.009 33.456 32.500 -0.089 0.000 1.334 40 K HN 0.179 nan 8.250 nan 0.000 0.462 41 A N 4.787 127.539 122.820 -0.113 0.000 2.440 41 A HA 0.428 4.748 4.320 0.000 0.000 0.251 41 A C -2.280 175.177 177.584 -0.212 0.000 1.089 41 A CA -1.036 50.862 52.037 -0.231 0.000 0.779 41 A CB -0.282 18.502 19.000 -0.360 0.000 1.022 41 A HN 0.468 nan 8.150 nan 0.000 0.492 42 P HA 0.038 nan 4.420 nan 0.000 0.262 42 P C 0.844 178.015 177.300 -0.215 0.000 1.182 42 P CA 0.096 63.079 63.100 -0.194 0.000 0.761 42 P CB 0.453 32.023 31.700 -0.217 0.000 0.795 43 R N 4.632 125.047 120.500 -0.141 0.000 2.105 43 R HA -0.203 4.137 4.340 0.000 0.000 0.239 43 R C 1.882 178.110 176.300 -0.121 0.000 1.135 43 R CA 2.023 58.053 56.100 -0.117 0.000 0.967 43 R CB -0.429 29.825 30.300 -0.077 0.000 0.861 43 R HN 0.584 nan 8.270 nan 0.000 0.442 44 N N -0.039 118.580 118.700 -0.135 0.000 2.270 44 N HA -0.157 4.583 4.740 0.000 0.000 0.181 44 N C 1.485 176.876 175.510 -0.198 0.000 1.016 44 N CA 0.873 53.850 53.050 -0.122 0.000 0.870 44 N CB -0.096 38.326 38.487 -0.108 0.000 0.979 44 N HN 0.165 nan 8.380 nan 0.000 0.431 45 L N 1.618 122.635 121.223 -0.343 0.000 2.012 45 L HA -0.068 4.272 4.340 0.000 0.000 0.210 45 L C 2.496 179.094 176.870 -0.454 0.000 1.073 45 L CA 0.985 55.464 54.840 -0.602 0.000 0.748 45 L CB -0.914 40.526 42.059 -1.032 0.000 0.891 45 L HN 0.168 nan 8.230 nan 0.000 0.431 46 I N -0.192 120.225 120.570 -0.254 0.000 2.163 46 I HA -0.267 3.903 4.170 0.000 0.000 0.243 46 I C 2.463 178.642 176.117 0.103 0.000 1.085 46 I CA 1.304 62.591 61.300 -0.021 0.000 1.347 46 I CB -1.201 36.787 38.000 -0.021 0.000 1.044 46 I HN 0.425 nan 8.210 nan 0.000 0.408 47 E N 0.308 120.552 120.200 0.074 0.000 2.110 47 E HA -0.242 4.108 4.350 0.000 0.000 0.193 47 E C 2.100 178.821 176.600 0.202 0.000 0.988 47 E CA 0.919 57.468 56.400 0.248 0.000 0.804 47 E CB -0.265 29.574 29.700 0.231 0.000 0.745 47 E HN 0.613 nan 8.360 nan 0.000 0.458 48 Q N 0.080 119.901 119.800 0.034 0.000 2.050 48 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 48 Q C 2.176 178.173 176.000 -0.004 0.000 0.980 48 Q CA 1.694 57.482 55.803 -0.026 0.000 0.840 48 Q CB -0.262 28.386 28.738 -0.150 0.000 0.898 48 Q HN 0.403 nan 8.270 nan 0.000 0.424 49 H N -0.650 118.348 119.070 -0.119 0.000 2.290 49 H HA -0.158 4.398 4.556 0.000 0.000 0.298 49 H C 0.442 175.698 175.328 -0.120 0.000 1.087 49 H CA 1.707 57.670 56.048 -0.142 0.000 1.291 49 H CB -0.011 29.674 29.762 -0.129 0.000 1.369 49 H HN 0.233 nan 8.280 nan 0.000 0.492 50 Y N 1.185 121.645 120.300 0.267 0.000 2.718 50 Y HA 0.079 4.630 4.550 0.000 0.000 0.322 50 Y C 1.707 177.875 175.900 0.447 0.000 1.122 50 Y CA -0.378 57.955 58.100 0.389 0.000 1.348 50 Y CB 0.133 38.820 38.460 0.377 0.000 1.174 50 Y HN 0.360 nan 8.280 nan 0.000 0.523 51 K N -0.233 120.355 120.400 0.313 0.000 2.160 51 K HA -0.240 4.080 4.320 0.000 0.000 0.206 51 K C 0.942 177.579 176.600 0.062 0.000 1.047 51 K CA 2.071 58.450 56.287 0.154 0.000 0.930 51 K CB -0.200 32.329 32.500 0.049 0.000 0.720 51 K HN 0.389 nan 8.250 nan 0.000 0.450 52 E N 0.242 120.484 120.200 0.071 0.000 2.409 52 E HA -0.088 4.262 4.350 0.000 0.000 0.198 52 E C 1.179 177.667 176.600 -0.187 0.000 1.024 52 E CA 0.587 56.930 56.400 -0.095 0.000 0.861 52 E CB 0.025 29.627 29.700 -0.163 0.000 0.788 52 E HN 0.530 nan 8.360 nan 0.000 0.521 53 H N -0.913 118.215 119.070 0.097 0.000 2.586 53 H HA 0.110 4.667 4.556 0.000 0.000 0.273 53 H C 1.835 177.007 175.328 -0.260 0.000 0.997 53 H CA 0.680 56.776 56.048 0.079 0.000 1.177 53 H CB 0.552 30.542 29.762 0.380 0.000 1.471 53 H HN 0.137 nan 8.280 nan 0.000 0.538 54 S N 0.640 116.042 115.700 -0.497 0.000 2.584 54 S HA -0.104 4.366 4.470 0.000 0.000 0.240 54 S C 1.016 175.208 174.600 -0.680 0.000 0.975 54 S CA 0.741 58.191 58.200 -1.250 0.000 0.949 54 S CB -0.181 62.471 63.200 -0.914 0.000 0.761 54 S HN 0.417 nan 8.310 nan 0.000 0.536 55 E N 0.923 120.901 120.200 -0.369 0.000 2.651 55 E HA 0.210 4.560 4.350 0.000 0.000 0.213 55 E C -0.465 176.014 176.600 -0.201 0.000 1.028 55 E CA -0.271 55.988 56.400 -0.234 0.000 1.183 55 E CB 0.322 29.926 29.700 -0.161 0.000 1.188 55 E HN 0.485 nan 8.360 nan 0.000 0.444 56 Q N -0.295 119.340 119.800 -0.275 0.000 2.348 56 Q HA 0.209 4.549 4.340 0.000 0.000 0.271 56 Q C 1.057 176.883 176.000 -0.290 0.000 1.067 56 Q CA -0.306 55.272 55.803 -0.375 0.000 0.839 56 Q CB 1.826 30.013 28.738 -0.918 0.000 1.354 56 Q HN 0.149 nan 8.270 nan 0.000 0.447 57 S N 0.443 116.043 115.700 -0.167 0.000 2.400 57 S HA -0.222 4.248 4.470 0.000 0.000 0.232 57 S C 1.606 176.214 174.600 0.014 0.000 1.025 57 S CA 1.880 60.060 58.200 -0.032 0.000 0.993 57 S CB -0.630 62.593 63.200 0.039 0.000 0.808 57 S HN 0.718 nan 8.310 nan 0.000 0.478 58 Y N -0.524 119.822 120.300 0.076 0.000 2.519 58 Y HA 0.379 4.929 4.550 0.000 0.000 0.287 58 Y C 1.854 177.787 175.900 0.055 0.000 1.128 58 Y CA -0.777 57.347 58.100 0.039 0.000 1.282 58 Y CB -0.908 37.552 38.460 0.000 0.000 1.027 58 Y HN 0.194 nan 8.280 nan 0.000 0.551 59 F N 2.320 122.126 119.950 -0.240 0.000 2.120 59 F HA -0.260 4.267 4.527 0.000 0.000 0.300 59 F C 1.829 177.629 175.800 -0.001 0.000 1.095 59 F CA 2.038 59.969 58.000 -0.116 0.000 1.249 59 F CB -0.257 38.644 39.000 -0.165 0.000 0.995 59 F HN 0.062 nan 8.300 nan 0.000 0.480 60 N N 0.673 119.371 118.700 -0.003 0.000 2.171 60 N HA -0.145 4.595 4.740 0.000 0.000 0.184 60 N C 1.291 176.750 175.510 -0.085 0.000 1.021 60 N CA 1.785 54.789 53.050 -0.076 0.000 0.854 60 N CB -0.677 37.834 38.487 0.039 0.000 0.994 60 N HN 0.403 nan 8.380 nan 0.000 0.426 61 D N 0.828 121.218 120.400 -0.016 0.000 2.178 61 D HA -0.112 4.528 4.640 0.000 0.000 0.201 61 D C 1.938 178.249 176.300 0.018 0.000 0.980 61 D CA 0.268 54.272 54.000 0.008 0.000 0.842 61 D CB -0.122 40.692 40.800 0.024 0.000 0.948 61 D HN 0.078 nan 8.370 nan 0.000 0.472 62 L N 0.676 121.884 121.223 -0.024 0.000 1.970 62 L HA -0.172 4.168 4.340 0.000 0.000 0.212 62 L C 1.792 178.630 176.870 -0.053 0.000 1.071 62 L CA 1.718 56.539 54.840 -0.032 0.000 0.751 62 L CB -0.835 41.136 42.059 -0.147 0.000 0.889 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 C N 0.070 119.224 119.300 -0.243 0.000 2.413 63 C HA -0.147 4.313 4.460 0.000 0.000 0.276 63 C C 2.362 177.290 174.990 -0.103 0.000 1.248 63 C CA 0.695 59.584 59.018 -0.216 0.000 1.742 63 C CB -1.278 26.249 27.740 -0.354 0.000 2.017 63 C HN 0.600 nan 8.230 nan 0.000 0.481 64 D N 0.204 120.569 120.400 -0.058 0.000 2.104 64 D HA -0.164 4.476 4.640 0.000 0.000 0.194 64 D C 1.746 178.065 176.300 0.033 0.000 0.994 64 D CA 1.298 55.292 54.000 -0.010 0.000 0.830 64 D CB -0.660 40.149 40.800 0.015 0.000 0.959 64 D HN 0.597 nan 8.370 nan 0.000 0.452 65 F N 0.808 120.717 119.950 -0.068 0.000 2.095 65 F HA -0.228 4.299 4.527 0.000 0.000 0.298 65 F C 2.172 177.949 175.800 -0.039 0.000 1.104 65 F CA 1.195 59.166 58.000 -0.048 0.000 1.232 65 F CB -0.047 38.921 39.000 -0.053 0.000 0.987 65 F HN -0.180 nan 8.300 nan 0.000 0.475 66 M N -0.044 119.333 119.600 -0.372 0.000 2.446 66 M HA -0.097 4.383 4.480 0.000 0.000 0.263 66 M C 1.754 177.862 176.300 -0.320 0.000 1.066 66 M CA 0.776 55.802 55.300 -0.456 0.000 1.087 66 M CB -0.859 31.640 32.600 -0.168 0.000 1.406 66 M HN 0.181 nan 8.290 nan 0.000 0.459 67 V N -0.543 119.238 119.914 -0.222 0.000 3.661 67 V HA -0.023 4.097 4.120 0.000 0.000 0.271 67 V C 1.998 178.007 176.094 -0.143 0.000 1.315 67 V CA 1.038 63.239 62.300 -0.164 0.000 1.072 67 V CB 0.065 31.818 31.823 -0.116 0.000 0.830 67 V HN 0.512 nan 8.190 nan 0.000 0.443 68 S N 0.014 115.633 115.700 -0.135 0.000 2.595 68 S HA 0.247 4.717 4.470 0.000 0.000 0.235 68 S C 0.843 175.394 174.600 -0.081 0.000 0.974 68 S CA 0.709 58.867 58.200 -0.070 0.000 0.942 68 S CB 0.007 63.211 63.200 0.008 0.000 0.766 68 S HN 0.689 nan 8.310 nan 0.000 0.536 69 G N 0.149 108.861 108.800 -0.147 0.000 2.506 69 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 69 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 69 G C -3.557 171.175 174.900 -0.279 0.000 1.425 69 G CA -1.301 43.704 45.100 -0.159 0.000 0.788 69 G HN 0.010 nan 8.290 nan 0.000 0.490 70 P HA 0.388 nan 4.420 nan 0.000 0.270 70 P C -0.071 176.875 177.300 -0.591 0.000 1.221 70 P CA 0.061 62.712 63.100 -0.748 0.000 0.788 70 P CB 0.600 31.505 31.700 -1.325 0.000 0.904 71 I N -2.226 118.113 120.570 -0.385 0.000 3.102 71 I HA 0.609 4.779 4.170 0.000 0.000 0.310 71 I C -1.622 174.611 176.117 0.193 0.000 1.246 71 I CA -1.278 60.031 61.300 0.014 0.000 0.979 71 I CB 2.257 40.182 38.000 -0.124 0.000 1.267 71 I HN 0.081 nan 8.210 nan 0.000 0.451 72 I N 3.026 123.765 120.570 0.280 0.000 2.466 72 I HA 0.363 4.533 4.170 0.000 0.000 0.289 72 I C -0.458 175.707 176.117 0.080 0.000 1.026 72 I CA -0.575 60.894 61.300 0.282 0.000 1.078 72 I CB 2.344 40.558 38.000 0.358 0.000 1.249 72 I HN 0.753 nan 8.210 nan 0.000 0.429 73 S N 7.168 122.930 115.700 0.102 0.000 2.437 73 S HA 0.797 5.268 4.470 0.000 0.000 0.305 73 S C -0.741 173.998 174.600 0.232 0.000 1.109 73 S CA -0.622 57.571 58.200 -0.011 0.000 1.099 73 S CB 1.341 64.408 63.200 -0.222 0.000 1.004 73 S HN 0.468 nan 8.310 nan 0.000 0.475 74 I N 2.362 122.968 120.570 0.061 0.000 2.608 74 I HA 0.465 4.635 4.170 0.000 0.000 0.295 74 I C -1.008 174.953 176.117 -0.260 0.000 1.049 74 I CA -1.307 59.893 61.300 -0.167 0.000 1.063 74 I CB 2.425 40.147 38.000 -0.465 0.000 1.248 74 I HN 0.406 nan 8.210 nan 0.000 0.424 75 V N 5.432 125.082 119.914 -0.439 0.000 2.398 75 V HA 0.385 4.505 4.120 0.000 0.000 0.286 75 V C -0.919 174.977 176.094 -0.330 0.000 1.026 75 V CA -0.592 61.507 62.300 -0.334 0.000 0.868 75 V CB 1.116 32.702 31.823 -0.394 0.000 0.982 75 V HN 0.454 nan 8.190 nan 0.000 0.443 76 Y N 2.565 122.842 120.300 -0.037 0.000 2.409 76 Y HA 0.569 5.119 4.550 0.000 0.000 0.339 76 Y C 0.303 176.232 175.900 0.048 0.000 1.033 76 Y CA -0.525 57.577 58.100 0.003 0.000 1.094 76 Y CB 2.035 40.470 38.460 -0.041 0.000 1.210 76 Y HN 0.663 nan 8.280 nan 0.000 0.456 77 E N 2.037 122.427 120.200 0.316 0.000 2.210 77 E HA 0.717 5.067 4.350 0.000 0.000 0.266 77 E C -0.784 176.013 176.600 0.329 0.000 0.883 77 E CA -0.606 55.940 56.400 0.242 0.000 0.761 77 E CB 1.625 31.403 29.700 0.131 0.000 1.156 77 E HN 0.851 nan 8.360 nan 0.000 0.412 78 G N 1.620 110.618 108.800 0.330 0.000 2.349 78 G HA2 0.164 4.124 3.960 0.000 0.000 0.294 78 G HA3 0.164 4.124 3.960 0.000 0.000 0.294 78 G C -0.971 174.047 174.900 0.197 0.000 1.380 78 G CA -0.771 44.446 45.100 0.194 0.000 0.811 78 G HN 0.395 nan 8.290 nan 0.000 0.519 79 T N 0.952 115.537 114.554 0.052 0.000 2.866 79 T HA 0.292 4.642 4.350 0.000 0.000 0.293 79 T C 0.694 175.499 174.700 0.175 0.000 1.005 79 T CA 1.861 64.002 62.100 0.069 0.000 1.162 79 T CB 0.471 69.336 68.868 -0.005 0.000 0.968 79 T HN 1.064 nan 8.240 nan 0.000 0.530 80 D N 1.429 121.916 120.400 0.145 0.000 2.837 80 D HA -0.255 4.385 4.640 0.000 0.000 0.230 80 D C 1.237 177.645 176.300 0.181 0.000 1.152 80 D CA 0.867 54.949 54.000 0.136 0.000 0.736 80 D CB -1.062 39.804 40.800 0.110 0.000 1.084 80 D HN 0.715 nan 8.370 nan 0.000 0.429 81 A N -0.356 122.602 122.820 0.230 0.000 1.986 81 A HA -0.173 4.147 4.320 0.000 0.000 0.220 81 A C 2.400 179.919 177.584 -0.109 0.000 1.171 81 A CA 1.601 53.698 52.037 0.101 0.000 0.640 81 A CB -0.377 18.709 19.000 0.143 0.000 0.811 81 A HN 0.580 nan 8.150 nan 0.000 0.451 82 I N -1.620 118.941 120.570 -0.016 0.000 2.193 82 I HA -0.159 4.012 4.170 0.000 0.000 0.240 82 I C 2.818 178.910 176.117 -0.042 0.000 1.084 82 I CA 1.389 62.670 61.300 -0.033 0.000 1.365 82 I CB -0.444 37.560 38.000 0.007 0.000 1.064 82 I HN 0.382 nan 8.210 nan 0.000 0.410 83 S N 0.755 116.451 115.700 -0.007 0.000 2.356 83 S HA -0.168 4.302 4.470 0.000 0.000 0.223 83 S C 2.069 176.659 174.600 -0.017 0.000 1.032 83 S CA 1.395 59.594 58.200 -0.002 0.000 1.005 83 S CB -0.051 63.161 63.200 0.021 0.000 0.867 83 S HN 0.251 nan 8.310 nan 0.000 0.449 84 K N 0.771 121.167 120.400 -0.006 0.000 2.062 84 K HA 0.097 4.417 4.320 0.000 0.000 0.205 84 K C 2.028 178.554 176.600 -0.123 0.000 1.051 84 K CA 0.967 57.254 56.287 -0.000 0.000 0.941 84 K CB -0.524 32.080 32.500 0.173 0.000 0.719 84 K HN 0.458 nan 8.250 nan 0.000 0.440 85 I N 0.950 121.341 120.570 -0.297 0.000 2.676 85 I HA -0.159 4.011 4.170 0.000 0.000 0.259 85 I C 2.628 178.633 176.117 -0.187 0.000 1.194 85 I CA 0.450 61.538 61.300 -0.352 0.000 1.473 85 I CB -0.088 37.609 38.000 -0.506 0.000 1.096 85 I HN 0.116 nan 8.210 nan 0.000 0.443 86 R N 1.231 121.651 120.500 -0.133 0.000 2.062 86 R HA -0.090 4.250 4.340 0.000 0.000 0.231 86 R C 2.333 178.594 176.300 -0.064 0.000 1.136 86 R CA 1.433 57.479 56.100 -0.090 0.000 0.948 86 R CB -0.335 29.928 30.300 -0.061 0.000 0.845 86 R HN 0.308 nan 8.270 nan 0.000 0.430 87 R N 0.252 120.722 120.500 -0.049 0.000 2.091 87 R HA -0.146 4.194 4.340 0.000 0.000 0.238 87 R C 2.194 178.474 176.300 -0.033 0.000 1.136 87 R CA 1.133 57.216 56.100 -0.029 0.000 0.959 87 R CB -0.461 29.832 30.300 -0.012 0.000 0.856 87 R HN 0.066 nan 8.270 nan 0.000 0.437 88 L N 1.454 122.647 121.223 -0.050 0.000 2.261 88 L HA -0.204 4.136 4.340 0.000 0.000 0.216 88 L C 2.271 179.113 176.870 -0.047 0.000 1.114 88 L CA 1.701 56.511 54.840 -0.050 0.000 0.777 88 L CB -0.682 41.327 42.059 -0.083 0.000 0.910 88 L HN 0.264 nan 8.230 nan 0.000 0.440 89 Q N -1.182 118.587 119.800 -0.052 0.000 2.163 89 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 89 Q C 1.413 177.400 176.000 -0.022 0.000 0.954 89 Q CA 0.788 56.569 55.803 -0.037 0.000 0.851 89 Q CB 0.054 28.763 28.738 -0.048 0.000 0.928 89 Q HN 0.473 nan 8.270 nan 0.000 0.459 90 G N 1.493 110.280 108.800 -0.021 0.000 2.568 90 G HA2 -0.401 3.559 3.960 0.000 0.000 0.334 90 G HA3 -0.401 3.559 3.960 0.000 0.000 0.334 90 G C -0.187 174.710 174.900 -0.007 0.000 1.348 90 G CA 0.522 45.615 45.100 -0.012 0.000 0.949 90 G HN 0.716 nan 8.290 nan 0.000 0.532 91 N N -1.354 117.343 118.700 -0.005 0.000 3.038 91 N HA 0.565 5.305 4.740 0.000 0.000 0.307 91 N C 1.169 176.674 175.510 -0.008 0.000 1.441 91 N CA -0.323 52.724 53.050 -0.005 0.000 0.772 91 N CB 0.510 38.995 38.487 -0.005 0.000 1.651 91 N HN 1.167 nan 8.380 nan 0.000 0.593 92 I N -2.366 118.197 120.570 -0.012 0.000 3.291 92 I HA 0.132 4.302 4.170 0.000 0.000 0.279 92 I C 0.512 176.622 176.117 -0.012 0.000 1.294 92 I CA 0.595 61.886 61.300 -0.014 0.000 1.428 92 I CB -0.318 37.670 38.000 -0.021 0.000 1.070 92 I HN 0.325 nan 8.210 nan 0.000 0.478 93 L N 1.208 122.425 121.223 -0.010 0.000 2.249 93 L HA 0.088 4.428 4.340 0.000 0.000 0.207 93 L C 1.059 177.925 176.870 -0.006 0.000 1.090 93 L CA 0.886 55.721 54.840 -0.008 0.000 0.802 93 L CB -0.250 41.805 42.059 -0.006 0.000 0.947 93 L HN 0.433 nan 8.230 nan 0.000 0.453 94 T N -1.809 112.742 114.554 -0.006 0.000 2.821 94 T HA 0.455 4.805 4.350 0.000 0.000 0.307 94 T C -2.614 172.082 174.700 -0.005 0.000 1.034 94 T CA -2.188 59.909 62.100 -0.004 0.000 0.953 94 T CB 1.326 70.192 68.868 -0.003 0.000 0.968 94 T HN -0.238 nan 8.240 nan 0.000 0.462 95 P HA 0.366 nan 4.420 nan 0.000 0.267 95 P C 1.251 178.548 177.300 -0.005 0.000 1.200 95 P CA 1.052 64.149 63.100 -0.005 0.000 0.772 95 P CB 0.458 32.155 31.700 -0.004 0.000 0.855 96 G N 0.760 109.557 108.800 -0.005 0.000 2.284 96 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 96 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 96 G C 0.370 175.266 174.900 -0.007 0.000 1.009 96 G CA 0.243 45.340 45.100 -0.005 0.000 0.625 96 G HN 0.818 nan 8.290 nan 0.000 0.501 97 T N -0.799 113.750 114.554 -0.008 0.000 2.881 97 T HA 0.719 5.069 4.350 0.000 0.000 0.278 97 T C 1.736 176.429 174.700 -0.012 0.000 0.982 97 T CA -0.115 61.979 62.100 -0.011 0.000 0.989 97 T CB 1.596 70.458 68.868 -0.011 0.000 1.058 97 T HN 0.239 nan 8.240 nan 0.000 0.529 98 I N 0.213 120.774 120.570 -0.015 0.000 2.208 98 I HA -0.157 4.013 4.170 0.000 0.000 0.245 98 I C 3.096 179.209 176.117 -0.006 0.000 1.097 98 I CA 1.386 62.679 61.300 -0.012 0.000 1.363 98 I CB -0.329 37.662 38.000 -0.015 0.000 1.051 98 I HN 0.657 nan 8.210 nan 0.000 0.413 99 R N 0.434 120.931 120.500 -0.005 0.000 2.075 99 R HA -0.027 4.313 4.340 0.000 0.000 0.226 99 R C 2.474 178.771 176.300 -0.006 0.000 1.114 99 R CA 1.170 57.269 56.100 -0.002 0.000 0.972 99 R CB -0.647 29.653 30.300 -0.001 0.000 0.869 99 R HN 0.420 nan 8.270 nan 0.000 0.437 100 G N 1.094 109.890 108.800 -0.007 0.000 2.469 100 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 100 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 100 G C 0.821 175.717 174.900 -0.007 0.000 1.136 100 G CA 1.290 46.385 45.100 -0.007 0.000 0.759 100 G HN 0.242 nan 8.290 nan 0.000 0.562 101 D N -0.252 120.144 120.400 -0.007 0.000 2.240 101 D HA 0.093 4.733 4.640 0.000 0.000 0.206 101 D C 2.316 178.612 176.300 -0.006 0.000 0.963 101 D CA 0.513 54.509 54.000 -0.006 0.000 0.863 101 D CB 0.224 41.020 40.800 -0.007 0.000 0.973 101 D HN 0.373 nan 8.370 nan 0.000 0.501 102 L N -0.689 120.531 121.223 -0.005 0.000 2.920 102 L HA 0.415 4.755 4.340 0.000 0.000 0.257 102 L C 0.526 177.394 176.870 -0.002 0.000 1.150 102 L CA -0.191 54.647 54.840 -0.003 0.000 0.959 102 L CB 0.768 42.825 42.059 -0.003 0.000 1.321 102 L HN -0.186 nan 8.230 nan 0.000 0.555 103 A N 0.401 123.219 122.820 -0.004 0.000 2.350 103 A HA 0.709 5.029 4.320 0.000 0.000 0.324 103 A C -0.722 176.852 177.584 -0.016 0.000 1.118 103 A CA -0.276 51.757 52.037 -0.008 0.000 0.783 103 A CB 1.068 20.065 19.000 -0.005 0.000 1.236 103 A HN 0.082 nan 8.150 nan 0.000 0.457 104 N N 0.997 119.682 118.700 -0.024 0.000 2.716 104 N HA 0.407 5.147 4.740 0.000 0.000 0.245 104 N C -1.889 173.593 175.510 -0.046 0.000 1.495 104 N CA -0.030 53.002 53.050 -0.030 0.000 0.759 104 N CB 0.619 39.092 38.487 -0.023 0.000 1.261 104 N HN 0.728 nan 8.380 nan 0.000 0.515 105 D N 0.304 120.669 120.400 -0.058 0.000 2.738 105 D HA 0.144 4.784 4.640 0.000 0.000 0.229 105 D C 0.037 176.277 176.300 -0.099 0.000 1.200 105 D CA -0.532 53.417 54.000 -0.086 0.000 0.746 105 D CB 0.939 41.669 40.800 -0.116 0.000 1.597 105 D HN 0.052 nan 8.370 nan 0.000 0.471 106 I N 2.101 122.604 120.570 -0.112 0.000 2.928 106 I HA 0.289 4.459 4.170 0.000 0.000 0.266 106 I C 1.432 177.441 176.117 -0.180 0.000 1.234 106 I CA 1.545 62.768 61.300 -0.128 0.000 1.483 106 I CB -0.057 37.868 38.000 -0.124 0.000 1.097 106 I HN 0.536 nan 8.210 nan 0.000 0.455 107 G N -0.673 107.999 108.800 -0.213 0.000 2.853 107 G HA2 0.048 4.008 3.960 0.000 0.000 0.202 107 G HA3 0.048 4.008 3.960 0.000 0.000 0.202 107 G C 0.448 175.109 174.900 -0.398 0.000 1.118 107 G CA -0.291 44.626 45.100 -0.305 0.000 0.831 107 G HN 0.423 nan 8.290 nan 0.000 0.613 108 E N 2.295 122.242 120.200 -0.422 0.000 1.892 108 E HA 0.100 4.450 4.350 0.000 0.000 0.271 108 E C -0.365 176.181 176.600 -0.091 0.000 1.146 108 E CA -0.294 55.873 56.400 -0.389 0.000 1.096 108 E CB 0.050 29.535 29.700 -0.359 0.000 1.155 108 E HN 0.522 nan 8.360 nan 0.000 0.458 109 N N 2.748 121.447 118.700 -0.001 0.000 2.389 109 N HA 0.110 4.850 4.740 0.000 0.000 0.260 109 N C 0.748 176.313 175.510 0.091 0.000 1.191 109 N CA -0.391 52.679 53.050 0.034 0.000 0.885 109 N CB 0.129 38.624 38.487 0.014 0.000 1.162 109 N HN 0.402 nan 8.380 nan 0.000 0.512 110 L N -1.980 119.328 121.223 0.143 0.000 4.252 110 L HA -0.298 4.042 4.340 0.000 0.000 0.370 110 L C 0.151 177.092 176.870 0.118 0.000 0.743 110 L CA 1.704 56.618 54.840 0.123 0.000 2.767 110 L CB -0.925 41.171 42.059 0.062 0.000 0.809 110 L HN 0.486 nan 8.230 nan 0.000 0.696 111 I N -1.706 118.935 120.570 0.120 0.000 2.894 111 I HA 0.463 4.633 4.170 0.000 0.000 0.302 111 I C -0.886 175.336 176.117 0.174 0.000 1.188 111 I CA -0.698 60.670 61.300 0.114 0.000 1.014 111 I CB 2.210 40.246 38.000 0.061 0.000 1.242 111 I HN 0.177 nan 8.210 nan 0.000 0.430 112 H N 5.630 124.750 119.070 0.083 0.000 2.600 112 H HA 0.852 5.408 4.556 0.000 0.000 0.357 112 H C -1.581 173.801 175.328 0.090 0.000 1.106 112 H CA -0.265 55.855 56.048 0.121 0.000 1.193 112 H CB 1.913 31.787 29.762 0.186 0.000 1.594 112 H HN 0.739 nan 8.280 nan 0.000 0.526 113 A N 3.195 125.618 122.820 -0.662 0.000 2.401 113 A HA 0.554 4.874 4.320 0.000 0.000 0.310 113 A C -0.598 176.619 177.584 -0.612 0.000 1.075 113 A CA -0.800 50.961 52.037 -0.460 0.000 0.746 113 A CB 1.381 20.264 19.000 -0.195 0.000 1.277 113 A HN 0.750 nan 8.150 nan 0.000 0.425 114 S N 0.621 116.219 115.700 -0.172 0.000 2.568 114 S HA 0.237 4.707 4.470 0.000 0.000 0.282 114 S C 0.240 174.820 174.600 -0.033 0.000 1.338 114 S CA 0.579 58.782 58.200 0.004 0.000 1.045 114 S CB 0.540 63.798 63.200 0.098 0.000 0.873 114 S HN 0.765 nan 8.310 nan 0.000 0.516 115 D N -1.004 119.408 120.400 0.020 0.000 2.431 115 D HA 0.195 4.835 4.640 0.000 0.000 0.213 115 D C 0.226 176.544 176.300 0.029 0.000 1.130 115 D CA -0.307 53.703 54.000 0.017 0.000 0.834 115 D CB 0.044 40.867 40.800 0.038 0.000 0.985 115 D HN 0.395 nan 8.370 nan 0.000 0.504 116 S N -1.461 114.261 115.700 0.036 0.000 2.611 116 S HA 0.247 4.717 4.470 0.000 0.000 0.268 116 S C 0.477 175.099 174.600 0.037 0.000 1.156 116 S CA -0.871 57.349 58.200 0.033 0.000 0.817 116 S CB 1.267 64.487 63.200 0.033 0.000 1.122 116 S HN -0.110 nan 8.310 nan 0.000 0.466 117 E N 0.747 120.967 120.200 0.034 0.000 2.077 117 E HA -0.173 4.177 4.350 0.000 0.000 0.193 117 E C 0.665 177.289 176.600 0.040 0.000 0.989 117 E CA 1.706 58.128 56.400 0.037 0.000 0.800 117 E CB -0.313 29.406 29.700 0.032 0.000 0.746 117 E HN 0.636 nan 8.360 nan 0.000 0.452 118 D N 0.928 121.349 120.400 0.035 0.000 2.084 118 D HA -0.118 4.522 4.640 0.000 0.000 0.194 118 D C 2.276 178.600 176.300 0.040 0.000 0.990 118 D CA 1.796 55.816 54.000 0.033 0.000 0.826 118 D CB -0.460 40.354 40.800 0.024 0.000 0.971 118 D HN 0.127 nan 8.370 nan 0.000 0.453 119 S N 0.814 116.540 115.700 0.044 0.000 2.419 119 S HA -0.049 4.421 4.470 0.000 0.000 0.233 119 S C 2.091 176.739 174.600 0.079 0.000 1.016 119 S CA 1.002 59.233 58.200 0.051 0.000 0.974 119 S CB -0.342 62.894 63.200 0.060 0.000 0.786 119 S HN 0.306 nan 8.310 nan 0.000 0.492 120 A N 2.114 124.983 122.820 0.082 0.000 1.835 120 A HA 0.038 4.358 4.320 0.000 0.000 0.215 120 A C 2.420 180.068 177.584 0.107 0.000 1.199 120 A CA 1.627 53.724 52.037 0.100 0.000 0.615 120 A CB -1.333 17.713 19.000 0.076 0.000 0.838 120 A HN 0.369 nan 8.150 nan 0.000 0.444 121 V N 0.778 120.740 119.914 0.080 0.000 2.250 121 V HA -0.328 3.792 4.120 0.000 0.000 0.250 121 V C 2.444 178.590 176.094 0.086 0.000 1.060 121 V CA 2.744 65.091 62.300 0.077 0.000 1.030 121 V CB -0.886 30.970 31.823 0.055 0.000 0.643 121 V HN 0.712 nan 8.190 nan 0.000 0.445 122 D N -0.230 120.212 120.400 0.071 0.000 2.084 122 D HA -0.186 4.454 4.640 0.000 0.000 0.194 122 D C 2.210 178.564 176.300 0.091 0.000 0.990 122 D CA 1.766 55.801 54.000 0.058 0.000 0.826 122 D CB -0.147 40.670 40.800 0.028 0.000 0.971 122 D HN 0.578 nan 8.370 nan 0.000 0.453 123 E N -0.554 119.724 120.200 0.131 0.000 2.208 123 E HA -0.063 4.287 4.350 0.000 0.000 0.193 123 E C 2.316 179.161 176.600 0.408 0.000 0.988 123 E CA 0.227 56.776 56.400 0.248 0.000 0.828 123 E CB 0.097 29.952 29.700 0.259 0.000 0.763 123 E HN 0.404 nan 8.360 nan 0.000 0.478 124 I N 1.112 121.869 120.570 0.312 0.000 2.202 124 I HA -0.281 3.889 4.170 0.000 0.000 0.242 124 I C 2.601 178.935 176.117 0.362 0.000 1.091 124 I CA 1.303 62.826 61.300 0.372 0.000 1.368 124 I CB -0.278 37.858 38.000 0.227 0.000 1.058 124 I HN 0.143 nan 8.210 nan 0.000 0.410 125 S N 1.189 117.017 115.700 0.212 0.000 2.368 125 S HA -0.162 4.308 4.470 0.000 0.000 0.225 125 S C 2.018 176.666 174.600 0.081 0.000 1.030 125 S CA 0.977 59.263 58.200 0.144 0.000 0.999 125 S CB -0.949 62.300 63.200 0.081 0.000 0.844 125 S HN 0.389 nan 8.310 nan 0.000 0.459 126 I N -0.254 120.331 120.570 0.025 0.000 2.151 126 I HA -0.199 3.971 4.170 0.000 0.000 0.243 126 I C 2.342 178.259 176.117 -0.334 0.000 1.080 126 I CA 1.830 63.009 61.300 -0.202 0.000 1.339 126 I CB -0.363 37.457 38.000 -0.300 0.000 1.039 126 I HN 0.375 nan 8.210 nan 0.000 0.409 127 W N -0.775 120.526 121.300 0.002 0.000 2.704 127 W HA 0.136 4.796 4.660 0.000 0.000 0.266 127 W C 0.321 176.564 176.519 -0.459 0.000 1.266 127 W CA -0.178 57.050 57.345 -0.195 0.000 1.377 127 W CB 0.191 29.555 29.460 -0.161 0.000 1.082 127 W HN -0.157 nan 8.180 nan 0.000 0.608 128 F N 0.168 120.288 119.950 0.284 0.000 2.809 128 F HA 0.309 4.836 4.527 0.000 0.000 0.369 128 F C -2.027 173.844 175.800 0.117 0.000 1.225 128 F CA -2.029 56.087 58.000 0.193 0.000 1.201 128 F CB 0.964 40.064 39.000 0.168 0.000 1.527 128 F HN -0.279 nan 8.300 nan 0.000 0.565 129 P HA -0.069 nan 4.420 nan 0.000 0.220 129 P C 0.620 177.988 177.300 0.113 0.000 1.154 129 P CA 0.650 63.820 63.100 0.117 0.000 0.830 129 P CB 0.182 31.915 31.700 0.055 0.000 0.803 130 E N 0.000 120.272 120.200 0.121 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.459 56.400 0.098 0.000 0.976 130 E CB 0.000 29.760 29.700 0.100 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440