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_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1 L N 1.628 122.879 121.223 0.046 0.000 2.525 1 L HA 0.275 4.613 4.340 -0.003 0.000 0.278 1 L C 0.354 177.265 176.870 0.068 0.000 1.218 1 L CA 0.718 55.596 54.840 0.063 0.000 0.878 1 L CB 0.417 42.507 42.059 0.052 0.000 1.127 1 L HN 0.511 nan 8.230 nan 0.000 0.492 2 Q N 3.316 123.171 119.800 0.092 0.000 2.484 2 Q HA 0.574 4.913 4.340 -0.003 0.000 0.285 2 Q C -1.147 174.905 176.000 0.087 0.000 1.097 2 Q CA -1.028 54.821 55.803 0.077 0.000 0.802 2 Q CB 3.033 31.813 28.738 0.070 0.000 1.444 2 Q HN 0.522 nan 8.270 nan 0.000 0.429 3 R N 0.275 120.814 120.500 0.064 0.000 2.711 3 R HA 0.676 5.015 4.340 -0.003 0.000 0.284 3 R C -0.769 175.563 176.300 0.054 0.000 0.968 3 R CA -0.636 55.501 56.100 0.062 0.000 0.924 3 R CB 2.229 32.552 30.300 0.039 0.000 1.162 3 R HN 0.545 nan 8.270 nan 0.000 0.465 4 T N 1.189 115.778 114.554 0.060 0.000 2.896 4 T HA 0.462 4.810 4.350 -0.003 0.000 0.297 4 T C -1.595 173.167 174.700 0.103 0.000 1.108 4 T CA -0.706 61.433 62.100 0.065 0.000 1.004 4 T CB 1.601 70.477 68.868 0.013 0.000 1.159 4 T HN 0.402 nan 8.240 nan 0.000 0.499 5 L N 4.075 125.387 121.223 0.148 0.000 2.282 5 L HA 0.804 5.142 4.340 -0.003 0.000 0.288 5 L C -1.051 175.951 176.870 0.221 0.000 1.033 5 L CA -0.377 54.583 54.840 0.200 0.000 0.807 5 L CB 1.152 43.389 42.059 0.297 0.000 1.209 5 L HN 0.462 nan 8.230 nan 0.000 0.423 6 V N 6.386 126.404 119.914 0.174 0.000 2.483 6 V HA 0.440 4.558 4.120 -0.003 0.000 0.295 6 V C -0.101 176.029 176.094 0.060 0.000 1.035 6 V CA -0.566 61.839 62.300 0.175 0.000 0.896 6 V CB 1.776 33.755 31.823 0.259 0.000 0.986 6 V HN 0.589 nan 8.190 nan 0.000 0.447 7 L N 5.474 126.732 121.223 0.058 0.000 2.313 7 L HA 0.544 4.882 4.340 -0.003 0.000 0.283 7 L C -0.622 176.247 176.870 -0.001 0.000 1.013 7 L CA -0.725 54.040 54.840 -0.125 0.000 0.816 7 L CB 1.758 43.607 42.059 -0.350 0.000 1.236 7 L HN 0.399 nan 8.230 nan 0.000 0.419 8 I N 3.593 124.168 120.570 0.008 0.000 2.396 8 I HA 0.205 4.373 4.170 -0.003 0.000 0.289 8 I C 0.520 176.686 176.117 0.080 0.000 1.056 8 I CA -0.233 61.095 61.300 0.047 0.000 1.365 8 I CB 0.632 38.653 38.000 0.034 0.000 1.407 8 I HN 0.571 nan 8.210 nan 0.000 0.509 9 K N 7.695 128.144 120.400 0.082 0.000 2.107 9 K HA 0.290 4.608 4.320 -0.003 0.000 0.251 9 K C -1.581 175.094 176.600 0.126 0.000 1.012 9 K CA -1.378 54.947 56.287 0.063 0.000 0.920 9 K CB 0.470 33.063 32.500 0.156 0.000 1.033 9 K HN 0.200 nan 8.250 nan 0.000 0.478 10 P HA -0.173 nan 4.420 nan 0.000 0.222 10 P C 0.431 177.860 177.300 0.215 0.000 1.147 10 P CA 1.158 64.298 63.100 0.066 0.000 0.790 10 P CB 0.066 31.608 31.700 -0.264 0.000 0.780 11 D N -0.161 120.410 120.400 0.286 0.000 2.219 11 D HA -0.111 4.528 4.640 -0.003 0.000 0.205 11 D C 1.700 178.098 176.300 0.164 0.000 0.970 11 D CA 1.182 55.352 54.000 0.284 0.000 0.851 11 D CB -0.923 40.073 40.800 0.327 0.000 0.943 11 D HN 0.104 nan 8.370 nan 0.000 0.488 12 A N 0.141 123.029 122.820 0.113 0.000 1.930 12 A HA -0.030 4.289 4.320 -0.003 0.000 0.217 12 A C 2.011 179.527 177.584 -0.112 0.000 1.175 12 A CA 0.791 52.803 52.037 -0.041 0.000 0.627 12 A CB -0.959 17.951 19.000 -0.149 0.000 0.815 12 A HN 0.192 nan 8.150 nan 0.000 0.443 13 F N -0.175 119.814 119.950 0.065 0.000 2.113 13 F HA -0.087 4.442 4.527 0.004 0.000 0.297 13 F C 2.484 178.320 175.800 0.060 0.000 1.103 13 F CA 1.477 59.518 58.000 0.069 0.000 1.248 13 F CB -0.291 38.761 39.000 0.086 0.000 0.999 13 F HN 0.190 nan 8.300 nan 0.000 0.475 14 E N 0.787 121.132 120.200 0.242 0.000 2.097 14 E HA -0.201 4.148 4.350 -0.003 0.000 0.196 14 E C 1.889 178.552 176.600 0.104 0.000 1.000 14 E CA 1.266 57.760 56.400 0.156 0.000 0.804 14 E CB -0.095 29.693 29.700 0.146 0.000 0.740 14 E HN 0.399 nan 8.360 nan 0.000 0.454 15 R N -0.472 120.078 120.500 0.083 0.000 2.317 15 R HA 0.133 4.471 4.340 -0.003 0.000 0.208 15 R C 0.401 176.715 176.300 0.023 0.000 0.914 15 R CA 0.326 56.454 56.100 0.047 0.000 1.060 15 R CB 0.377 30.700 30.300 0.038 0.000 1.015 15 R HN -0.088 nan 8.270 nan 0.000 0.498 16 S N 0.629 116.341 115.700 0.020 0.000 3.682 16 S HA -0.126 4.342 4.470 -0.003 0.000 0.354 16 S C 0.384 174.958 174.600 -0.042 0.000 1.034 16 S CA 0.426 58.621 58.200 -0.008 0.000 1.084 16 S CB -1.232 61.976 63.200 0.012 0.000 0.903 16 S HN 0.402 nan 8.310 nan 0.000 0.470 17 L N -0.544 120.633 121.223 -0.076 0.000 2.808 17 L HA 0.175 4.514 4.340 -0.003 0.000 0.246 17 L C 1.852 178.653 176.870 -0.115 0.000 1.153 17 L CA -0.062 54.736 54.840 -0.071 0.000 0.956 17 L CB 0.269 42.301 42.059 -0.044 0.000 1.270 17 L HN 0.314 nan 8.230 nan 0.000 0.528 18 V N 0.738 120.531 119.914 -0.203 0.000 2.255 18 V HA -0.352 3.767 4.120 -0.003 0.000 0.247 18 V C 2.751 178.775 176.094 -0.117 0.000 1.051 18 V CA 2.311 64.456 62.300 -0.259 0.000 1.018 18 V CB -0.719 30.844 31.823 -0.432 0.000 0.641 18 V HN 0.566 nan 8.190 nan 0.000 0.445 19 A N -0.097 122.676 122.820 -0.079 0.000 1.933 19 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 19 A C 2.191 179.762 177.584 -0.021 0.000 1.175 19 A CA 2.058 54.075 52.037 -0.033 0.000 0.628 19 A CB -0.544 18.442 19.000 -0.023 0.000 0.814 19 A HN 0.623 nan 8.150 nan 0.000 0.444 20 E N 0.367 120.549 120.200 -0.030 0.000 2.058 20 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 20 E C 1.641 178.232 176.600 -0.015 0.000 0.997 20 E CA 1.815 58.204 56.400 -0.020 0.000 0.801 20 E CB -0.398 29.289 29.700 -0.022 0.000 0.746 20 E HN 0.643 nan 8.360 nan 0.000 0.450 21 I N -0.203 120.354 120.570 -0.022 0.000 2.233 21 I HA -0.222 3.947 4.170 -0.003 0.000 0.243 21 I C 2.546 178.666 176.117 0.006 0.000 1.093 21 I CA 1.145 62.438 61.300 -0.013 0.000 1.380 21 I CB -0.257 37.733 38.000 -0.018 0.000 1.067 21 I HN 0.175 nan 8.210 nan 0.000 0.413 22 M N 0.335 119.951 119.600 0.027 0.000 2.267 22 M HA -0.142 4.337 4.480 -0.003 0.000 0.263 22 M C 2.241 178.574 176.300 0.055 0.000 1.063 22 M CA 1.854 57.203 55.300 0.083 0.000 1.090 22 M CB -0.722 31.940 32.600 0.104 0.000 1.392 22 M HN 0.407 nan 8.290 nan 0.000 0.422 23 G N -0.104 108.711 108.800 0.025 0.000 2.403 23 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.216 23 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.216 23 G C 1.596 176.499 174.900 0.005 0.000 1.154 23 G CA 0.272 45.383 45.100 0.018 0.000 0.784 23 G HN 0.357 nan 8.290 nan 0.000 0.538 24 R N -0.217 120.280 120.500 -0.005 0.000 2.105 24 R HA 0.024 4.362 4.340 -0.003 0.000 0.239 24 R C 2.423 178.713 176.300 -0.017 0.000 1.135 24 R CA 1.145 57.239 56.100 -0.011 0.000 0.967 24 R CB -0.298 29.993 30.300 -0.016 0.000 0.861 24 R HN 0.398 nan 8.270 nan 0.000 0.442 25 I N -0.160 120.377 120.570 -0.055 0.000 2.584 25 I HA -0.151 4.018 4.170 -0.003 0.000 0.255 25 I C 2.426 178.522 176.117 -0.035 0.000 1.145 25 I CA 0.838 62.064 61.300 -0.124 0.000 1.462 25 I CB -0.126 37.608 38.000 -0.445 0.000 1.102 25 I HN 0.214 nan 8.210 nan 0.000 0.433 26 E N 1.641 121.839 120.200 -0.003 0.000 2.072 26 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 26 E C 1.939 178.547 176.600 0.013 0.000 0.985 26 E CA 0.995 57.419 56.400 0.040 0.000 0.801 26 E CB 0.185 29.923 29.700 0.063 0.000 0.750 26 E HN 0.362 nan 8.360 nan 0.000 0.452 27 K N 0.348 120.750 120.400 0.004 0.000 2.362 27 K HA -0.110 4.208 4.320 -0.003 0.000 0.200 27 K C 1.787 178.370 176.600 -0.028 0.000 1.046 27 K CA 0.657 56.938 56.287 -0.010 0.000 0.952 27 K CB 0.016 32.512 32.500 -0.006 0.000 0.753 27 K HN -0.039 nan 8.250 nan 0.000 0.466 28 K N 1.170 121.560 120.400 -0.017 0.000 2.437 28 K HA 0.002 4.321 4.320 -0.003 0.000 0.198 28 K C -0.094 176.346 176.600 -0.267 0.000 1.024 28 K CA 0.118 56.368 56.287 -0.062 0.000 1.148 28 K CB -0.100 32.447 32.500 0.077 0.000 0.860 28 K HN 0.134 nan 8.250 nan 0.000 0.515 29 N N -0.531 118.048 118.700 -0.201 0.000 2.869 29 N HA -0.172 4.566 4.740 -0.003 0.000 0.249 29 N C -1.179 174.111 175.510 -0.366 0.000 1.104 29 N CA -0.108 52.787 53.050 -0.258 0.000 0.760 29 N CB -0.907 37.412 38.487 -0.279 0.000 1.108 29 N HN 0.052 nan 8.380 nan 0.000 0.555 30 F N 1.279 121.199 119.950 -0.049 0.000 2.385 30 F HA 0.403 4.925 4.527 -0.008 0.000 0.336 30 F C 0.904 176.763 175.800 0.099 0.000 1.100 30 F CA -0.168 57.819 58.000 -0.022 0.000 1.116 30 F CB 0.883 39.778 39.000 -0.176 0.000 1.166 30 F HN -0.252 nan 8.300 nan 0.000 0.511 31 K N 3.906 124.518 120.400 0.353 0.000 2.164 31 K HA 0.470 4.789 4.320 -0.003 0.000 0.258 31 K C -0.465 176.321 176.600 0.311 0.000 0.951 31 K CA -0.559 55.889 56.287 0.268 0.000 0.844 31 K CB 2.089 34.672 32.500 0.138 0.000 1.099 31 K HN 0.562 nan 8.250 nan 0.000 0.435 32 I N 2.211 122.887 120.570 0.177 0.000 2.471 32 I HA -0.044 4.125 4.170 -0.003 0.000 0.286 32 I C 1.250 177.336 176.117 -0.051 0.000 1.079 32 I CA -0.077 61.194 61.300 -0.048 0.000 1.398 32 I CB 0.717 38.676 38.000 -0.068 0.000 1.403 32 I HN 0.265 nan 8.210 nan 0.000 0.530 33 V N 4.252 124.092 119.914 -0.123 0.000 3.307 33 V HA 0.133 4.251 4.120 -0.003 0.000 0.244 33 V C 0.458 176.444 176.094 -0.179 0.000 1.196 33 V CA 0.808 63.042 62.300 -0.110 0.000 1.132 33 V CB 0.811 32.583 31.823 -0.085 0.000 0.875 33 V HN 0.792 nan 8.190 nan 0.000 0.468 34 S N 0.030 115.547 115.700 -0.304 0.000 2.618 34 S HA 0.811 5.280 4.470 -0.003 0.000 0.277 34 S C -0.830 173.649 174.600 -0.202 0.000 1.138 34 S CA -0.428 57.564 58.200 -0.346 0.000 0.844 34 S CB 2.733 65.417 63.200 -0.860 0.000 1.127 34 S HN 0.255 nan 8.310 nan 0.000 0.474 35 M N 1.719 121.401 119.600 0.137 0.000 2.346 35 M HA 0.450 4.929 4.480 -0.003 0.000 0.287 35 M C -2.602 173.870 176.300 0.287 0.000 1.100 35 M CA -0.263 55.193 55.300 0.259 0.000 0.950 35 M CB 1.509 34.150 32.600 0.068 0.000 1.815 35 M HN 0.645 nan 8.290 nan 0.000 0.497 36 K N 3.610 124.152 120.400 0.235 0.000 2.443 36 K HA 0.486 4.804 4.320 -0.003 0.000 0.252 36 K C -1.792 174.763 176.600 -0.075 0.000 0.933 36 K CA -0.582 55.668 56.287 -0.062 0.000 0.792 36 K CB 2.760 35.046 32.500 -0.357 0.000 1.185 36 K HN 0.586 nan 8.250 nan 0.000 0.425 37 F N 2.849 122.635 119.950 -0.274 0.000 2.405 37 F HA 0.381 4.907 4.527 -0.003 0.000 0.355 37 F C -1.241 174.348 175.800 -0.352 0.000 1.121 37 F CA -0.577 57.316 58.000 -0.178 0.000 1.112 37 F CB 0.529 39.477 39.000 -0.087 0.000 1.126 37 F HN 0.451 nan 8.300 nan 0.000 0.481 38 W N 5.845 126.681 121.300 -0.773 0.000 2.294 38 W HA 0.329 4.986 4.660 -0.005 0.000 0.314 38 W C 1.198 177.063 176.519 -1.090 0.000 1.044 38 W CA -0.581 56.353 57.345 -0.686 0.000 1.284 38 W CB 1.291 30.540 29.460 -0.352 0.000 1.231 38 W HN 0.654 nan 8.180 nan 0.000 0.419 39 S N 1.439 116.687 115.700 -0.753 0.000 2.382 39 S HA -0.129 4.339 4.470 -0.003 0.000 0.228 39 S C 0.631 175.050 174.600 -0.301 0.000 1.027 39 S CA 0.891 58.772 58.200 -0.532 0.000 0.991 39 S CB 0.082 63.222 63.200 -0.100 0.000 0.823 39 S HN 0.481 nan 8.310 nan 0.000 0.469 40 K N 0.716 121.021 120.400 -0.159 0.000 2.652 40 K HA 0.574 4.892 4.320 -0.003 0.000 0.249 40 K C -1.273 175.314 176.600 -0.023 0.000 0.986 40 K CA -0.410 55.814 56.287 -0.106 0.000 0.867 40 K CB 1.633 34.088 32.500 -0.075 0.000 1.201 40 K HN 0.258 nan 8.250 nan 0.000 0.450 41 A N 5.020 127.795 122.820 -0.076 0.000 2.488 41 A HA 0.335 4.653 4.320 -0.003 0.000 0.249 41 A C -2.275 175.222 177.584 -0.144 0.000 1.083 41 A CA -0.978 50.970 52.037 -0.149 0.000 0.768 41 A CB -0.348 18.487 19.000 -0.275 0.000 1.017 41 A HN 0.469 nan 8.150 nan 0.000 0.496 42 P HA 0.017 nan 4.420 nan 0.000 0.264 42 P C 0.890 178.091 177.300 -0.165 0.000 1.183 42 P CA -0.028 62.994 63.100 -0.130 0.000 0.763 42 P CB 0.425 32.045 31.700 -0.132 0.000 0.807 43 R N 3.707 124.140 120.500 -0.112 0.000 2.120 43 R HA -0.179 4.160 4.340 -0.003 0.000 0.234 43 R C 1.775 178.011 176.300 -0.105 0.000 1.123 43 R CA 1.707 57.747 56.100 -0.100 0.000 0.975 43 R CB -0.296 29.962 30.300 -0.070 0.000 0.866 43 R HN 0.596 nan 8.270 nan 0.000 0.446 44 N N 0.452 119.083 118.700 -0.115 0.000 2.270 44 N HA -0.169 4.570 4.740 -0.003 0.000 0.181 44 N C 1.694 177.086 175.510 -0.197 0.000 1.016 44 N CA 0.830 53.813 53.050 -0.111 0.000 0.870 44 N CB -0.328 38.103 38.487 -0.094 0.000 0.979 44 N HN 0.109 nan 8.380 nan 0.000 0.431 45 L N 1.432 122.457 121.223 -0.330 0.000 2.012 45 L HA -0.038 4.301 4.340 -0.003 0.000 0.210 45 L C 2.483 179.033 176.870 -0.533 0.000 1.073 45 L CA 1.035 55.504 54.840 -0.619 0.000 0.748 45 L CB -0.865 40.632 42.059 -0.938 0.000 0.891 45 L HN 0.125 nan 8.230 nan 0.000 0.431 46 I N -0.600 119.804 120.570 -0.277 0.000 2.179 46 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 46 I C 2.453 178.626 176.117 0.093 0.000 1.088 46 I CA 1.265 62.546 61.300 -0.032 0.000 1.357 46 I CB -1.006 36.997 38.000 0.005 0.000 1.051 46 I HN 0.401 nan 8.210 nan 0.000 0.409 47 E N 0.291 120.526 120.200 0.058 0.000 2.077 47 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 47 E C 2.227 178.951 176.600 0.208 0.000 0.989 47 E CA 0.957 57.490 56.400 0.223 0.000 0.800 47 E CB -0.027 29.790 29.700 0.194 0.000 0.746 47 E HN 0.519 nan 8.360 nan 0.000 0.452 48 Q N -0.310 119.504 119.800 0.024 0.000 2.014 48 Q HA -0.272 4.066 4.340 -0.003 0.000 0.207 48 Q C 2.173 178.162 176.000 -0.018 0.000 0.993 48 Q CA 1.957 57.736 55.803 -0.039 0.000 0.850 48 Q CB -0.373 28.262 28.738 -0.172 0.000 0.916 48 Q HN 0.429 nan 8.270 nan 0.000 0.417 49 H N -0.785 118.181 119.070 -0.172 0.000 2.353 49 H HA -0.181 4.374 4.556 -0.003 0.000 0.298 49 H C 0.627 175.879 175.328 -0.127 0.000 1.103 49 H CA 1.735 57.668 56.048 -0.192 0.000 1.293 49 H CB -0.004 29.643 29.762 -0.191 0.000 1.372 49 H HN 0.289 nan 8.280 nan 0.000 0.501 50 Y N 0.811 121.282 120.300 0.285 0.000 2.658 50 Y HA 0.082 4.630 4.550 -0.004 0.000 0.276 50 Y C 1.832 177.969 175.900 0.396 0.000 1.167 50 Y CA -0.393 57.948 58.100 0.400 0.000 1.230 50 Y CB 0.326 39.050 38.460 0.440 0.000 1.144 50 Y HN 0.316 nan 8.280 nan 0.000 0.529 51 K N 0.279 120.856 120.400 0.294 0.000 2.113 51 K HA -0.249 4.070 4.320 -0.003 0.000 0.208 51 K C 0.771 177.376 176.600 0.009 0.000 1.047 51 K CA 2.133 58.487 56.287 0.112 0.000 0.928 51 K CB -0.349 32.169 32.500 0.029 0.000 0.716 51 K HN 0.451 nan 8.250 nan 0.000 0.446 52 E N 0.342 120.568 120.200 0.044 0.000 2.401 52 E HA -0.130 4.218 4.350 -0.003 0.000 0.199 52 E C 1.201 177.692 176.600 -0.181 0.000 1.023 52 E CA 0.633 56.984 56.400 -0.083 0.000 0.859 52 E CB -0.128 29.508 29.700 -0.107 0.000 0.780 52 E HN 0.537 nan 8.360 nan 0.000 0.523 53 H N -0.392 118.690 119.070 0.019 0.000 2.586 53 H HA 0.129 4.684 4.556 -0.003 0.000 0.273 53 H C 1.910 177.000 175.328 -0.397 0.000 0.997 53 H CA 0.666 56.709 56.048 -0.007 0.000 1.177 53 H CB 0.629 30.578 29.762 0.312 0.000 1.471 53 H HN 0.169 nan 8.280 nan 0.000 0.538 54 S N 0.624 115.938 115.700 -0.644 0.000 2.469 54 S HA -0.106 4.362 4.470 -0.003 0.000 0.238 54 S C 1.275 175.433 174.600 -0.736 0.000 0.998 54 S CA 0.915 58.287 58.200 -1.379 0.000 0.957 54 S CB 0.086 62.749 63.200 -0.895 0.000 0.764 54 S HN 0.287 nan 8.310 nan 0.000 0.514 55 E N 0.813 120.777 120.200 -0.394 0.000 2.476 55 E HA 0.237 4.585 4.350 -0.003 0.000 0.196 55 E C 0.020 176.505 176.600 -0.191 0.000 1.029 55 E CA 0.016 56.277 56.400 -0.232 0.000 0.896 55 E CB -0.012 29.588 29.700 -0.166 0.000 1.012 55 E HN 0.588 nan 8.360 nan 0.000 0.475 56 Q N 0.518 120.158 119.800 -0.266 0.000 2.260 56 Q HA 0.164 4.503 4.340 -0.003 0.000 0.238 56 Q C 1.421 177.258 176.000 -0.271 0.000 0.948 56 Q CA -0.023 55.568 55.803 -0.352 0.000 0.895 56 Q CB 1.294 29.540 28.738 -0.820 0.000 1.218 56 Q HN 0.084 nan 8.270 nan 0.000 0.470 57 S N 0.439 116.035 115.700 -0.172 0.000 2.419 57 S HA -0.209 4.260 4.470 -0.003 0.000 0.235 57 S C 1.508 176.115 174.600 0.012 0.000 1.019 57 S CA 1.726 59.905 58.200 -0.034 0.000 0.982 57 S CB -0.545 62.681 63.200 0.043 0.000 0.789 57 S HN 0.704 nan 8.310 nan 0.000 0.490 58 Y N -0.969 119.381 120.300 0.083 0.000 2.466 58 Y HA 0.465 5.014 4.550 -0.002 0.000 0.272 58 Y C 1.650 177.585 175.900 0.058 0.000 1.169 58 Y CA -1.334 56.792 58.100 0.044 0.000 1.285 58 Y CB -0.857 37.606 38.460 0.005 0.000 1.078 58 Y HN 0.189 nan 8.280 nan 0.000 0.523 59 F N 2.185 122.010 119.950 -0.207 0.000 2.095 59 F HA -0.250 4.275 4.527 -0.003 0.000 0.298 59 F C 1.844 177.643 175.800 -0.000 0.000 1.104 59 F CA 2.006 59.941 58.000 -0.109 0.000 1.232 59 F CB -0.179 38.739 39.000 -0.138 0.000 0.987 59 F HN 0.052 nan 8.300 nan 0.000 0.475 60 N N 0.674 119.314 118.700 -0.101 0.000 2.142 60 N HA -0.168 4.570 4.740 -0.003 0.000 0.186 60 N C 1.398 176.832 175.510 -0.127 0.000 1.023 60 N CA 1.604 54.551 53.050 -0.171 0.000 0.852 60 N CB -0.675 37.800 38.487 -0.020 0.000 0.998 60 N HN 0.356 nan 8.380 nan 0.000 0.424 61 D N 0.780 121.158 120.400 -0.037 0.000 2.144 61 D HA -0.110 4.529 4.640 -0.003 0.000 0.199 61 D C 2.051 178.357 176.300 0.010 0.000 0.984 61 D CA 0.335 54.334 54.000 -0.001 0.000 0.834 61 D CB -0.341 40.474 40.800 0.025 0.000 0.955 61 D HN 0.135 nan 8.370 nan 0.000 0.465 62 L N 0.660 121.873 121.223 -0.016 0.000 1.994 62 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 62 L C 2.152 179.007 176.870 -0.025 0.000 1.071 62 L CA 1.699 56.529 54.840 -0.015 0.000 0.745 62 L CB -0.830 41.160 42.059 -0.114 0.000 0.892 62 L HN 0.046 nan 8.230 nan 0.000 0.431 63 C N 0.112 119.297 119.300 -0.193 0.000 2.425 63 C HA -0.125 4.334 4.460 -0.003 0.000 0.277 63 C C 2.376 177.312 174.990 -0.089 0.000 1.280 63 C CA 0.731 59.645 59.018 -0.173 0.000 1.744 63 C CB -1.158 26.372 27.740 -0.350 0.000 1.989 63 C HN 0.609 nan 8.230 nan 0.000 0.491 64 D N 0.148 120.512 120.400 -0.060 0.000 2.097 64 D HA -0.146 4.493 4.640 -0.003 0.000 0.195 64 D C 1.760 178.080 176.300 0.033 0.000 0.989 64 D CA 1.187 55.177 54.000 -0.017 0.000 0.827 64 D CB -0.621 40.179 40.800 0.000 0.000 0.966 64 D HN 0.586 nan 8.370 nan 0.000 0.456 65 F N 1.175 121.090 119.950 -0.059 0.000 2.095 65 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 65 F C 2.176 177.960 175.800 -0.027 0.000 1.104 65 F CA 1.254 59.231 58.000 -0.038 0.000 1.232 65 F CB -0.070 38.905 39.000 -0.041 0.000 0.987 65 F HN -0.197 nan 8.300 nan 0.000 0.475 66 M N -0.203 119.185 119.600 -0.353 0.000 2.539 66 M HA -0.079 4.399 4.480 -0.003 0.000 0.261 66 M C 1.785 177.902 176.300 -0.305 0.000 1.069 66 M CA 0.694 55.737 55.300 -0.429 0.000 1.081 66 M CB -0.859 31.673 32.600 -0.113 0.000 1.412 66 M HN 0.226 nan 8.290 nan 0.000 0.482 67 V N 0.039 119.825 119.914 -0.214 0.000 3.578 67 V HA 0.011 4.130 4.120 -0.003 0.000 0.290 67 V C 1.916 177.925 176.094 -0.142 0.000 1.376 67 V CA 0.920 63.125 62.300 -0.159 0.000 1.083 67 V CB -0.010 31.749 31.823 -0.107 0.000 0.911 67 V HN 0.531 nan 8.190 nan 0.000 0.433 68 S N -0.639 114.964 115.700 -0.162 0.000 2.561 68 S HA 0.347 4.815 4.470 -0.003 0.000 0.225 68 S C 0.837 175.383 174.600 -0.091 0.000 0.977 68 S CA 0.586 58.733 58.200 -0.087 0.000 0.926 68 S CB 0.252 63.447 63.200 -0.010 0.000 0.769 68 S HN 0.689 nan 8.310 nan 0.000 0.533 69 G N 0.336 109.042 108.800 -0.156 0.000 2.619 69 G HA2 0.581 4.539 3.960 -0.003 0.000 0.305 69 G HA3 0.581 4.539 3.960 -0.003 0.000 0.305 69 G C -3.567 171.178 174.900 -0.259 0.000 1.330 69 G CA -1.308 43.704 45.100 -0.147 0.000 0.789 69 G HN 0.092 nan 8.290 nan 0.000 0.487 70 P HA 0.511 nan 4.420 nan 0.000 0.272 70 P C -0.358 176.601 177.300 -0.569 0.000 1.240 70 P CA -0.230 62.438 63.100 -0.721 0.000 0.791 70 P CB 0.882 31.872 31.700 -1.184 0.000 0.978 71 I N -2.527 117.784 120.570 -0.432 0.000 2.994 71 I HA 0.613 4.782 4.170 -0.003 0.000 0.306 71 I C -1.379 174.785 176.117 0.078 0.000 1.195 71 I CA -1.257 60.016 61.300 -0.044 0.000 1.001 71 I CB 2.251 40.142 38.000 -0.183 0.000 1.244 71 I HN 0.083 nan 8.210 nan 0.000 0.437 72 I N 3.378 124.093 120.570 0.240 0.000 2.433 72 I HA 0.409 4.578 4.170 -0.003 0.000 0.292 72 I C -0.170 175.966 176.117 0.032 0.000 1.001 72 I CA -0.523 60.916 61.300 0.232 0.000 1.119 72 I CB 2.263 40.460 38.000 0.328 0.000 1.289 72 I HN 0.784 nan 8.210 nan 0.000 0.438 73 S N 7.092 122.821 115.700 0.048 0.000 2.451 73 S HA 0.832 5.300 4.470 -0.003 0.000 0.301 73 S C -0.722 174.005 174.600 0.211 0.000 1.116 73 S CA -0.635 57.521 58.200 -0.074 0.000 1.093 73 S CB 1.431 64.438 63.200 -0.322 0.000 1.017 73 S HN 0.467 nan 8.310 nan 0.000 0.482 74 I N 2.051 122.688 120.570 0.112 0.000 2.619 74 I HA 0.368 4.536 4.170 -0.003 0.000 0.292 74 I C -1.121 174.904 176.117 -0.153 0.000 1.100 74 I CA -1.185 60.077 61.300 -0.064 0.000 1.043 74 I CB 2.461 40.246 38.000 -0.357 0.000 1.239 74 I HN 0.410 nan 8.210 nan 0.000 0.420 75 V N 5.866 125.588 119.914 -0.321 0.000 2.350 75 V HA 0.332 4.450 4.120 -0.003 0.000 0.276 75 V C -0.706 175.220 176.094 -0.280 0.000 1.028 75 V CA -0.457 61.687 62.300 -0.260 0.000 0.860 75 V CB 0.629 32.248 31.823 -0.340 0.000 0.990 75 V HN 0.438 nan 8.190 nan 0.000 0.453 76 Y N 2.800 123.082 120.300 -0.029 0.000 2.361 76 Y HA 0.523 5.072 4.550 -0.002 0.000 0.332 76 Y C 0.467 176.386 175.900 0.032 0.000 1.101 76 Y CA -0.328 57.773 58.100 0.002 0.000 1.137 76 Y CB 1.651 40.084 38.460 -0.044 0.000 1.207 76 Y HN 0.608 nan 8.280 nan 0.000 0.463 77 E N 1.475 121.852 120.200 0.296 0.000 2.222 77 E HA 0.717 5.065 4.350 -0.003 0.000 0.267 77 E C -0.740 176.074 176.600 0.357 0.000 0.884 77 E CA -0.641 55.900 56.400 0.235 0.000 0.764 77 E CB 1.797 31.576 29.700 0.131 0.000 1.169 77 E HN 0.871 nan 8.360 nan 0.000 0.413 78 G N 1.278 110.282 108.800 0.340 0.000 2.328 78 G HA2 0.097 4.055 3.960 -0.003 0.000 0.295 78 G HA3 0.097 4.055 3.960 -0.003 0.000 0.295 78 G C -1.095 173.967 174.900 0.270 0.000 1.413 78 G CA -0.835 44.446 45.100 0.301 0.000 0.817 78 G HN 0.377 nan 8.290 nan 0.000 0.546 79 T N 1.202 115.830 114.554 0.123 0.000 2.784 79 T HA 0.362 4.710 4.350 -0.003 0.000 0.291 79 T C 0.605 175.423 174.700 0.198 0.000 0.942 79 T CA 1.771 63.935 62.100 0.106 0.000 1.161 79 T CB 0.575 69.455 68.868 0.021 0.000 0.885 79 T HN 1.080 nan 8.240 nan 0.000 0.534 80 D N 1.788 122.281 120.400 0.154 0.000 2.870 80 D HA -0.235 4.403 4.640 -0.003 0.000 0.228 80 D C 1.209 177.606 176.300 0.161 0.000 1.147 80 D CA 0.819 54.899 54.000 0.133 0.000 0.757 80 D CB -1.112 39.754 40.800 0.111 0.000 1.091 80 D HN 0.668 nan 8.370 nan 0.000 0.429 81 A N -0.070 122.859 122.820 0.182 0.000 1.917 81 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 81 A C 2.462 179.936 177.584 -0.183 0.000 1.182 81 A CA 1.712 53.726 52.037 -0.039 0.000 0.633 81 A CB -0.512 18.498 19.000 0.018 0.000 0.819 81 A HN 0.569 nan 8.150 nan 0.000 0.448 82 I N -0.690 119.847 120.570 -0.056 0.000 2.127 82 I HA -0.238 3.930 4.170 -0.003 0.000 0.241 82 I C 2.881 178.959 176.117 -0.064 0.000 1.075 82 I CA 1.870 63.138 61.300 -0.053 0.000 1.334 82 I CB -0.433 37.564 38.000 -0.005 0.000 1.040 82 I HN 0.487 nan 8.210 nan 0.000 0.405 83 S N 0.481 116.163 115.700 -0.029 0.000 2.414 83 S HA -0.093 4.375 4.470 -0.003 0.000 0.227 83 S C 2.006 176.589 174.600 -0.028 0.000 1.022 83 S CA 0.884 59.072 58.200 -0.019 0.000 0.958 83 S CB -0.043 63.161 63.200 0.008 0.000 0.797 83 S HN 0.288 nan 8.310 nan 0.000 0.493 84 K N 0.520 120.907 120.400 -0.022 0.000 2.116 84 K HA 0.143 4.462 4.320 -0.003 0.000 0.203 84 K C 1.958 178.500 176.600 -0.095 0.000 1.052 84 K CA 1.101 57.395 56.287 0.010 0.000 0.952 84 K CB -0.249 32.371 32.500 0.200 0.000 0.729 84 K HN 0.460 nan 8.250 nan 0.000 0.446 85 I N 0.740 121.143 120.570 -0.280 0.000 2.439 85 I HA -0.208 3.961 4.170 -0.003 0.000 0.251 85 I C 2.520 178.541 176.117 -0.161 0.000 1.139 85 I CA 0.666 61.782 61.300 -0.308 0.000 1.438 85 I CB -0.141 37.584 38.000 -0.459 0.000 1.085 85 I HN 0.105 nan 8.210 nan 0.000 0.427 86 R N 0.717 121.143 120.500 -0.122 0.000 2.083 86 R HA -0.145 4.194 4.340 -0.003 0.000 0.237 86 R C 2.374 178.642 176.300 -0.053 0.000 1.137 86 R CA 1.314 57.367 56.100 -0.080 0.000 0.951 86 R CB -0.416 29.850 30.300 -0.057 0.000 0.851 86 R HN 0.291 nan 8.270 nan 0.000 0.434 87 R N 0.427 120.902 120.500 -0.041 0.000 2.092 87 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 87 R C 2.228 178.514 176.300 -0.023 0.000 1.119 87 R CA 0.728 56.816 56.100 -0.021 0.000 0.970 87 R CB -0.664 29.634 30.300 -0.004 0.000 0.864 87 R HN 0.116 nan 8.270 nan 0.000 0.440 88 L N 1.626 122.827 121.223 -0.036 0.000 2.017 88 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 88 L C 2.666 179.515 176.870 -0.036 0.000 1.073 88 L CA 1.793 56.612 54.840 -0.035 0.000 0.745 88 L CB -0.898 41.126 42.059 -0.058 0.000 0.894 88 L HN 0.256 nan 8.230 nan 0.000 0.432 89 Q N -0.719 119.053 119.800 -0.048 0.000 2.030 89 Q HA -0.051 4.287 4.340 -0.003 0.000 0.204 89 Q C 1.391 177.378 176.000 -0.021 0.000 0.986 89 Q CA 1.402 57.184 55.803 -0.035 0.000 0.843 89 Q CB -0.253 28.458 28.738 -0.045 0.000 0.904 89 Q HN 0.527 nan 8.270 nan 0.000 0.420 90 G N 1.367 110.154 108.800 -0.022 0.000 2.582 90 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.288 90 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.288 90 G C -0.354 174.541 174.900 -0.009 0.000 1.247 90 G CA 0.318 45.410 45.100 -0.013 0.000 0.972 90 G HN 0.893 nan 8.290 nan 0.000 0.557 91 N N -1.473 117.223 118.700 -0.008 0.000 2.732 91 N HA 0.521 5.259 4.740 -0.003 0.000 0.259 91 N C 0.976 176.480 175.510 -0.010 0.000 1.402 91 N CA -0.314 52.731 53.050 -0.008 0.000 0.829 91 N CB 0.529 39.012 38.487 -0.007 0.000 1.495 91 N HN 1.434 nan 8.380 nan 0.000 0.511 92 I N -2.299 118.263 120.570 -0.014 0.000 3.241 92 I HA 0.077 4.245 4.170 -0.003 0.000 0.280 92 I C 0.307 176.416 176.117 -0.013 0.000 1.320 92 I CA 0.864 62.156 61.300 -0.015 0.000 1.413 92 I CB -0.312 37.675 38.000 -0.021 0.000 1.060 92 I HN 0.389 nan 8.210 nan 0.000 0.500 93 L N 0.646 121.863 121.223 -0.011 0.000 2.585 93 L HA 0.191 4.529 4.340 -0.003 0.000 0.226 93 L C 0.210 177.077 176.870 -0.006 0.000 1.113 93 L CA 0.285 55.120 54.840 -0.008 0.000 0.876 93 L CB 0.052 42.107 42.059 -0.007 0.000 1.072 93 L HN 0.194 nan 8.230 nan 0.000 0.468 94 T N 1.240 115.790 114.554 -0.006 0.000 2.963 94 T HA 0.315 4.663 4.350 -0.003 0.000 0.343 94 T C -2.451 172.246 174.700 -0.005 0.000 1.146 94 T CA -1.342 60.755 62.100 -0.005 0.000 1.016 94 T CB 1.247 70.113 68.868 -0.004 0.000 1.046 94 T HN -0.197 nan 8.240 nan 0.000 0.496 95 P HA 0.271 nan 4.420 nan 0.000 0.265 95 P C 1.164 178.462 177.300 -0.004 0.000 1.187 95 P CA 0.969 64.066 63.100 -0.004 0.000 0.766 95 P CB 0.461 32.159 31.700 -0.004 0.000 0.820 96 G N 0.918 109.716 108.800 -0.004 0.000 2.259 96 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 96 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 96 G C 0.337 175.234 174.900 -0.005 0.000 1.001 96 G CA 0.257 45.355 45.100 -0.004 0.000 0.627 96 G HN 0.841 nan 8.290 nan 0.000 0.501 97 T N -1.122 113.428 114.554 -0.006 0.000 2.936 97 T HA 0.742 5.090 4.350 -0.003 0.000 0.282 97 T C 1.724 176.419 174.700 -0.009 0.000 1.003 97 T CA -0.162 61.933 62.100 -0.008 0.000 1.005 97 T CB 1.632 70.494 68.868 -0.009 0.000 1.097 97 T HN 0.223 nan 8.240 nan 0.000 0.532 98 I N 0.253 120.816 120.570 -0.011 0.000 2.163 98 I HA -0.160 4.009 4.170 -0.003 0.000 0.243 98 I C 3.078 179.192 176.117 -0.006 0.000 1.085 98 I CA 1.392 62.686 61.300 -0.009 0.000 1.347 98 I CB -0.367 37.626 38.000 -0.011 0.000 1.044 98 I HN 0.646 nan 8.210 nan 0.000 0.408 99 R N 0.558 121.055 120.500 -0.005 0.000 2.115 99 R HA -0.038 4.300 4.340 -0.003 0.000 0.226 99 R C 2.441 178.736 176.300 -0.007 0.000 1.100 99 R CA 1.147 57.244 56.100 -0.004 0.000 0.980 99 R CB -0.538 29.759 30.300 -0.004 0.000 0.875 99 R HN 0.447 nan 8.270 nan 0.000 0.445 100 G N 0.986 109.781 108.800 -0.008 0.000 2.422 100 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.218 100 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.218 100 G C 0.801 175.697 174.900 -0.007 0.000 1.146 100 G CA 0.936 46.031 45.100 -0.008 0.000 0.769 100 G HN 0.217 nan 8.290 nan 0.000 0.547 101 D N -0.216 120.180 120.400 -0.006 0.000 2.301 101 D HA 0.103 4.742 4.640 -0.003 0.000 0.206 101 D C 2.240 178.537 176.300 -0.005 0.000 0.979 101 D CA 0.462 54.459 54.000 -0.006 0.000 0.874 101 D CB 0.292 41.089 40.800 -0.006 0.000 0.968 101 D HN 0.377 nan 8.370 nan 0.000 0.510 102 L N -0.822 120.398 121.223 -0.005 0.000 2.878 102 L HA 0.451 4.789 4.340 -0.003 0.000 0.253 102 L C 0.609 177.477 176.870 -0.003 0.000 1.135 102 L CA -0.207 54.631 54.840 -0.004 0.000 0.943 102 L CB 0.686 42.743 42.059 -0.003 0.000 1.307 102 L HN -0.182 nan 8.230 nan 0.000 0.545 103 A N 0.307 123.124 122.820 -0.006 0.000 2.354 103 A HA 0.703 5.021 4.320 -0.003 0.000 0.321 103 A C -0.345 177.229 177.584 -0.017 0.000 1.125 103 A CA -0.245 51.786 52.037 -0.010 0.000 0.799 103 A CB 1.225 20.221 19.000 -0.007 0.000 1.293 103 A HN 0.086 nan 8.150 nan 0.000 0.452 104 N N 0.291 118.975 118.700 -0.026 0.000 2.527 104 N HA 0.136 4.875 4.740 -0.003 0.000 0.279 104 N C -1.617 173.865 175.510 -0.046 0.000 1.571 104 N CA -0.095 52.937 53.050 -0.030 0.000 0.858 104 N CB 0.622 39.095 38.487 -0.023 0.000 1.422 104 N HN 0.747 nan 8.380 nan 0.000 0.491 105 D N -0.171 120.193 120.400 -0.061 0.000 2.661 105 D HA 0.167 4.806 4.640 -0.003 0.000 0.228 105 D C 0.347 176.583 176.300 -0.106 0.000 1.210 105 D CA -0.476 53.470 54.000 -0.090 0.000 0.826 105 D CB 1.949 42.678 40.800 -0.119 0.000 1.542 105 D HN -0.036 nan 8.370 nan 0.000 0.447 106 I N 2.322 122.817 120.570 -0.124 0.000 2.617 106 I HA 0.021 4.190 4.170 -0.003 0.000 0.256 106 I C 2.112 178.111 176.117 -0.197 0.000 1.167 106 I CA 1.117 62.331 61.300 -0.142 0.000 1.469 106 I CB -0.134 37.785 38.000 -0.135 0.000 1.098 106 I HN 0.406 nan 8.210 nan 0.000 0.436 107 R N 0.197 120.553 120.500 -0.241 0.000 2.167 107 R HA 0.178 4.516 4.340 -0.003 0.000 0.195 107 R C 0.234 176.290 176.300 -0.406 0.000 1.027 107 R CA 0.064 55.968 56.100 -0.325 0.000 1.114 107 R CB 0.165 30.238 30.300 -0.378 0.000 1.075 107 R HN 0.255 nan 8.270 nan 0.000 0.538 108 E N 2.662 122.580 120.200 -0.471 0.000 1.861 108 E HA 0.030 4.378 4.350 -0.003 0.000 0.263 108 E C -0.814 175.724 176.600 -0.104 0.000 1.137 108 E CA -0.183 55.974 56.400 -0.406 0.000 0.944 108 E CB 0.407 29.864 29.700 -0.405 0.000 1.092 108 E HN 0.360 nan 8.360 nan 0.000 0.420 109 N N 4.054 122.753 118.700 -0.002 0.000 2.497 109 N HA 0.127 4.865 4.740 -0.003 0.000 0.284 109 N C 0.584 176.139 175.510 0.075 0.000 1.459 109 N CA -0.380 52.684 53.050 0.024 0.000 0.899 109 N CB 0.054 38.541 38.487 0.000 0.000 1.316 109 N HN 0.463 nan 8.380 nan 0.000 0.500 110 L N -1.838 119.457 121.223 0.120 0.000 3.417 110 L HA -0.295 4.044 4.340 -0.003 0.000 0.368 110 L C 0.061 176.990 176.870 0.100 0.000 0.810 110 L CA 1.782 56.681 54.840 0.099 0.000 3.108 110 L CB -1.009 41.078 42.059 0.047 0.000 0.687 110 L HN 0.478 nan 8.230 nan 0.000 0.756 111 I N -1.164 119.467 120.570 0.102 0.000 2.722 111 I HA 0.431 4.599 4.170 -0.003 0.000 0.295 111 I C -0.572 175.634 176.117 0.148 0.000 1.161 111 I CA -0.665 60.695 61.300 0.100 0.000 1.032 111 I CB 2.041 40.072 38.000 0.052 0.000 1.244 111 I HN 0.194 nan 8.210 nan 0.000 0.421 112 H N 6.386 125.500 119.070 0.073 0.000 2.472 112 H HA 0.862 5.417 4.556 -0.003 0.000 0.338 112 H C -1.314 174.067 175.328 0.090 0.000 1.133 112 H CA -0.287 55.829 56.048 0.113 0.000 1.216 112 H CB 1.825 31.675 29.762 0.147 0.000 1.497 112 H HN 0.713 nan 8.280 nan 0.000 0.500 113 A N 3.278 125.699 122.820 -0.665 0.000 2.427 113 A HA 0.438 4.756 4.320 -0.003 0.000 0.298 113 A C -0.616 176.665 177.584 -0.505 0.000 1.036 113 A CA -0.792 51.013 52.037 -0.387 0.000 0.701 113 A CB 1.220 20.116 19.000 -0.173 0.000 1.250 113 A HN 0.779 nan 8.150 nan 0.000 0.412 114 S N 1.358 116.985 115.700 -0.121 0.000 2.561 114 S HA 0.115 4.584 4.470 -0.003 0.000 0.294 114 S C 0.672 175.256 174.600 -0.027 0.000 1.294 114 S CA 0.843 59.060 58.200 0.028 0.000 1.055 114 S CB 0.418 63.685 63.200 0.110 0.000 0.819 114 S HN 0.819 nan 8.310 nan 0.000 0.503 115 D N -0.445 119.963 120.400 0.013 0.000 2.398 115 D HA 0.117 4.756 4.640 -0.003 0.000 0.210 115 D C 0.450 176.762 176.300 0.021 0.000 1.094 115 D CA -0.058 53.947 54.000 0.009 0.000 0.839 115 D CB 0.049 40.867 40.800 0.030 0.000 0.963 115 D HN 0.428 nan 8.370 nan 0.000 0.506 116 S N -1.591 114.128 115.700 0.030 0.000 2.656 116 S HA 0.331 4.800 4.470 -0.003 0.000 0.273 116 S C 0.428 175.048 174.600 0.032 0.000 1.168 116 S CA -0.777 57.440 58.200 0.028 0.000 0.817 116 S CB 1.593 64.810 63.200 0.028 0.000 1.146 116 S HN -0.142 nan 8.310 nan 0.000 0.475 117 E N 0.275 120.492 120.200 0.029 0.000 2.106 117 E HA -0.126 4.223 4.350 -0.003 0.000 0.192 117 E C 0.670 177.291 176.600 0.035 0.000 0.984 117 E CA 1.348 57.767 56.400 0.032 0.000 0.806 117 E CB -0.081 29.635 29.700 0.028 0.000 0.750 117 E HN 0.576 nan 8.360 nan 0.000 0.458 118 D N 0.002 120.420 120.400 0.030 0.000 2.103 118 D HA -0.109 4.529 4.640 -0.003 0.000 0.199 118 D C 2.239 178.560 176.300 0.034 0.000 0.978 118 D CA 1.477 55.494 54.000 0.028 0.000 0.829 118 D CB -0.294 40.517 40.800 0.019 0.000 0.981 118 D HN 0.107 nan 8.370 nan 0.000 0.464 119 S N 1.055 116.778 115.700 0.038 0.000 2.399 119 S HA -0.114 4.355 4.470 -0.003 0.000 0.231 119 S C 2.185 176.829 174.600 0.072 0.000 1.022 119 S CA 1.315 59.543 58.200 0.047 0.000 0.983 119 S CB -0.304 62.932 63.200 0.060 0.000 0.803 119 S HN 0.226 nan 8.310 nan 0.000 0.480 120 A N 1.842 124.708 122.820 0.076 0.000 1.851 120 A HA 0.021 4.340 4.320 -0.003 0.000 0.216 120 A C 2.480 180.122 177.584 0.096 0.000 1.195 120 A CA 1.868 53.962 52.037 0.094 0.000 0.622 120 A CB -1.342 17.700 19.000 0.070 0.000 0.831 120 A HN 0.477 nan 8.150 nan 0.000 0.444 121 V N 0.619 120.575 119.914 0.070 0.000 2.332 121 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 121 V C 2.409 178.545 176.094 0.071 0.000 1.055 121 V CA 2.558 64.897 62.300 0.066 0.000 1.038 121 V CB -0.866 30.984 31.823 0.046 0.000 0.651 121 V HN 0.680 nan 8.190 nan 0.000 0.450 122 D N 0.027 120.461 120.400 0.056 0.000 2.084 122 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 122 D C 2.201 178.538 176.300 0.062 0.000 0.985 122 D CA 1.615 55.639 54.000 0.039 0.000 0.826 122 D CB -0.109 40.697 40.800 0.010 0.000 0.978 122 D HN 0.548 nan 8.370 nan 0.000 0.456 123 E N -0.213 120.045 120.200 0.097 0.000 2.110 123 E HA -0.126 4.223 4.350 -0.003 0.000 0.193 123 E C 2.379 179.191 176.600 0.353 0.000 0.988 123 E CA 0.570 57.093 56.400 0.205 0.000 0.804 123 E CB -0.036 29.809 29.700 0.240 0.000 0.745 123 E HN 0.410 nan 8.360 nan 0.000 0.458 124 I N 1.208 121.948 120.570 0.283 0.000 2.208 124 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 124 I C 2.661 178.976 176.117 0.329 0.000 1.097 124 I CA 1.432 62.931 61.300 0.332 0.000 1.363 124 I CB -0.487 37.627 38.000 0.191 0.000 1.051 124 I HN 0.182 nan 8.210 nan 0.000 0.413 125 S N 1.179 116.991 115.700 0.188 0.000 2.383 125 S HA -0.110 4.358 4.470 -0.003 0.000 0.227 125 S C 2.008 176.648 174.600 0.067 0.000 1.026 125 S CA 0.721 58.997 58.200 0.127 0.000 0.981 125 S CB -0.766 62.474 63.200 0.066 0.000 0.818 125 S HN 0.393 nan 8.310 nan 0.000 0.472 126 I N -0.187 120.374 120.570 -0.015 0.000 2.127 126 I HA -0.187 3.981 4.170 -0.003 0.000 0.241 126 I C 2.325 178.236 176.117 -0.343 0.000 1.075 126 I CA 1.825 62.973 61.300 -0.254 0.000 1.334 126 I CB -0.421 37.311 38.000 -0.446 0.000 1.040 126 I HN 0.384 nan 8.210 nan 0.000 0.405 127 W N -0.632 120.670 121.300 0.004 0.000 2.737 127 W HA 0.104 4.765 4.660 0.002 0.000 0.262 127 W C 0.466 176.760 176.519 -0.376 0.000 1.282 127 W CA -0.166 57.080 57.345 -0.165 0.000 1.386 127 W CB 0.080 29.449 29.460 -0.151 0.000 1.099 127 W HN -0.124 nan 8.180 nan 0.000 0.621 128 F N 1.085 121.208 119.950 0.288 0.000 2.622 128 F HA 0.293 4.818 4.527 -0.004 0.000 0.338 128 F C -1.603 174.269 175.800 0.119 0.000 1.334 128 F CA -2.145 55.976 58.000 0.201 0.000 1.179 128 F CB 0.715 39.818 39.000 0.172 0.000 1.471 128 F HN -0.282 nan 8.300 nan 0.000 0.576 129 P HA -0.161 nan 4.420 nan 0.000 0.222 129 P C 0.066 177.432 177.300 0.111 0.000 1.147 129 P CA 1.063 64.227 63.100 0.107 0.000 0.790 129 P CB 0.117 31.847 31.700 0.050 0.000 0.780 130 E N 0.740 121.022 120.200 0.137 0.000 3.057 130 E HA 0.228 4.576 4.350 -0.003 0.000 0.314 130 E C 0.369 177.035 176.600 0.109 0.000 1.433 130 E CA 0.236 56.703 56.400 0.111 0.000 1.546 130 E CB -1.237 28.533 29.700 0.117 0.000 1.224 130 E HN 0.092 nan 8.360 nan 0.000 0.483 131 T N 0.000 114.610 114.554 0.094 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.146 62.100 0.076 0.000 1.349 131 T CB 0.000 68.912 68.868 0.074 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658