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_E 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 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.930 174.900 0.051 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 1 L N 2.655 123.906 121.223 0.047 0.000 2.500 1 L HA 0.518 4.856 4.340 -0.003 0.000 0.272 1 L C 0.112 177.020 176.870 0.063 0.000 1.149 1 L CA 0.232 55.108 54.840 0.060 0.000 0.897 1 L CB 0.588 42.675 42.059 0.047 0.000 1.178 1 L HN 0.314 nan 8.230 nan 0.000 0.473 2 Q N 5.294 125.145 119.800 0.084 0.000 2.496 2 Q HA 0.654 4.992 4.340 -0.003 0.000 0.286 2 Q C -1.168 174.879 176.000 0.078 0.000 1.103 2 Q CA -1.164 54.681 55.803 0.070 0.000 0.813 2 Q CB 2.173 30.947 28.738 0.061 0.000 1.444 2 Q HN 0.528 nan 8.270 nan 0.000 0.443 3 R N 0.213 120.746 120.500 0.056 0.000 2.803 3 R HA 0.713 5.051 4.340 -0.003 0.000 0.276 3 R C -0.776 175.548 176.300 0.040 0.000 0.978 3 R CA -0.659 55.471 56.100 0.050 0.000 0.939 3 R CB 2.153 32.468 30.300 0.025 0.000 1.179 3 R HN 0.644 nan 8.270 nan 0.000 0.472 4 T N 0.875 115.455 114.554 0.044 0.000 2.894 4 T HA 0.425 4.773 4.350 -0.003 0.000 0.309 4 T C -1.615 173.130 174.700 0.075 0.000 1.208 4 T CA -0.697 61.432 62.100 0.047 0.000 1.016 4 T CB 1.620 70.488 68.868 0.000 0.000 1.192 4 T HN 0.427 nan 8.240 nan 0.000 0.491 5 L N 4.486 125.779 121.223 0.117 0.000 2.275 5 L HA 0.834 5.172 4.340 -0.003 0.000 0.288 5 L C -1.115 175.872 176.870 0.195 0.000 1.046 5 L CA -0.275 54.660 54.840 0.159 0.000 0.805 5 L CB 1.071 43.287 42.059 0.262 0.000 1.193 5 L HN 0.474 nan 8.230 nan 0.000 0.426 6 V N 6.365 126.370 119.914 0.152 0.000 2.555 6 V HA 0.446 4.564 4.120 -0.003 0.000 0.302 6 V C -0.199 175.926 176.094 0.050 0.000 1.038 6 V CA -0.590 61.807 62.300 0.162 0.000 0.887 6 V CB 1.884 33.851 31.823 0.240 0.000 0.991 6 V HN 0.600 nan 8.190 nan 0.000 0.434 7 L N 5.384 126.635 121.223 0.046 0.000 2.305 7 L HA 0.539 4.877 4.340 -0.003 0.000 0.284 7 L C -0.584 176.285 176.870 -0.002 0.000 1.013 7 L CA -0.680 54.079 54.840 -0.135 0.000 0.819 7 L CB 1.693 43.550 42.059 -0.335 0.000 1.227 7 L HN 0.414 nan 8.230 nan 0.000 0.417 8 I N 3.845 124.428 120.570 0.022 0.000 2.363 8 I HA 0.175 4.343 4.170 -0.003 0.000 0.292 8 I C 0.564 176.763 176.117 0.136 0.000 1.075 8 I CA -0.221 61.132 61.300 0.089 0.000 1.333 8 I CB 0.481 38.543 38.000 0.102 0.000 1.415 8 I HN 0.578 nan 8.210 nan 0.000 0.502 9 K N 7.720 128.191 120.400 0.119 0.000 2.138 9 K HA 0.220 4.538 4.320 -0.003 0.000 0.251 9 K C -1.499 175.216 176.600 0.192 0.000 1.015 9 K CA -1.322 55.024 56.287 0.098 0.000 0.917 9 K CB 0.376 32.983 32.500 0.180 0.000 1.021 9 K HN 0.201 nan 8.250 nan 0.000 0.485 10 P HA -0.195 nan 4.420 nan 0.000 0.220 10 P C 0.495 177.962 177.300 0.278 0.000 1.148 10 P CA 1.284 64.452 63.100 0.114 0.000 0.803 10 P CB 0.049 31.622 31.700 -0.212 0.000 0.782 11 D N -0.251 120.365 120.400 0.359 0.000 2.263 11 D HA -0.125 4.513 4.640 -0.003 0.000 0.208 11 D C 1.660 178.073 176.300 0.187 0.000 0.971 11 D CA 1.276 55.462 54.000 0.310 0.000 0.867 11 D CB -0.930 40.052 40.800 0.304 0.000 0.929 11 D HN 0.120 nan 8.370 nan 0.000 0.492 12 A N -0.075 122.840 122.820 0.157 0.000 1.929 12 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 12 A C 1.951 179.494 177.584 -0.068 0.000 1.176 12 A CA 0.611 52.648 52.037 0.000 0.000 0.628 12 A CB -0.867 18.071 19.000 -0.102 0.000 0.816 12 A HN 0.187 nan 8.150 nan 0.000 0.444 13 F N -0.281 119.712 119.950 0.071 0.000 2.187 13 F HA -0.026 4.502 4.527 0.001 0.000 0.295 13 F C 2.351 178.188 175.800 0.061 0.000 1.091 13 F CA 1.448 59.491 58.000 0.070 0.000 1.308 13 F CB -0.281 38.773 39.000 0.090 0.000 1.030 13 F HN 0.252 nan 8.300 nan 0.000 0.487 14 E N 0.927 121.273 120.200 0.244 0.000 2.085 14 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 14 E C 1.741 178.401 176.600 0.100 0.000 0.994 14 E CA 1.521 58.014 56.400 0.155 0.000 0.801 14 E CB -0.109 29.679 29.700 0.145 0.000 0.743 14 E HN 0.248 nan 8.360 nan 0.000 0.453 15 R N -0.528 120.019 120.500 0.079 0.000 2.359 15 R HA 0.231 4.569 4.340 -0.003 0.000 0.231 15 R C -0.060 176.249 176.300 0.016 0.000 0.913 15 R CA 0.643 56.769 56.100 0.042 0.000 1.075 15 R CB 0.290 30.612 30.300 0.036 0.000 1.087 15 R HN -0.020 nan 8.270 nan 0.000 0.515 16 S N 0.638 116.343 115.700 0.007 0.000 3.614 16 S HA -0.143 4.325 4.470 -0.003 0.000 0.360 16 S C 0.531 175.097 174.600 -0.057 0.000 1.023 16 S CA 0.499 58.682 58.200 -0.028 0.000 1.114 16 S CB -1.496 61.701 63.200 -0.005 0.000 0.907 16 S HN 0.421 nan 8.310 nan 0.000 0.470 17 L N -0.482 120.693 121.223 -0.080 0.000 2.667 17 L HA 0.141 4.479 4.340 -0.003 0.000 0.232 17 L C 1.995 178.791 176.870 -0.122 0.000 1.138 17 L CA -0.057 54.737 54.840 -0.076 0.000 0.921 17 L CB -0.005 42.027 42.059 -0.045 0.000 1.180 17 L HN 0.326 nan 8.230 nan 0.000 0.487 18 V N 0.816 120.599 119.914 -0.219 0.000 2.252 18 V HA -0.362 3.756 4.120 -0.003 0.000 0.249 18 V C 2.736 178.748 176.094 -0.136 0.000 1.056 18 V CA 2.324 64.455 62.300 -0.281 0.000 1.022 18 V CB -0.666 30.867 31.823 -0.483 0.000 0.641 18 V HN 0.580 nan 8.190 nan 0.000 0.445 19 A N -0.262 122.500 122.820 -0.098 0.000 1.929 19 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 19 A C 2.176 179.742 177.584 -0.030 0.000 1.176 19 A CA 1.732 53.740 52.037 -0.048 0.000 0.628 19 A CB -0.477 18.501 19.000 -0.038 0.000 0.816 19 A HN 0.594 nan 8.150 nan 0.000 0.444 20 E N 0.614 120.791 120.200 -0.037 0.000 2.058 20 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 20 E C 1.633 178.221 176.600 -0.020 0.000 0.997 20 E CA 1.811 58.196 56.400 -0.025 0.000 0.801 20 E CB -0.428 29.256 29.700 -0.026 0.000 0.746 20 E HN 0.641 nan 8.360 nan 0.000 0.450 21 I N -0.157 120.397 120.570 -0.027 0.000 2.163 21 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 21 I C 2.631 178.749 176.117 0.002 0.000 1.081 21 I CA 1.392 62.682 61.300 -0.016 0.000 1.353 21 I CB -0.324 37.664 38.000 -0.019 0.000 1.054 21 I HN 0.191 nan 8.210 nan 0.000 0.407 22 M N 0.391 120.004 119.600 0.022 0.000 2.149 22 M HA -0.149 4.329 4.480 -0.003 0.000 0.261 22 M C 2.355 178.687 176.300 0.053 0.000 1.064 22 M CA 2.003 57.349 55.300 0.077 0.000 1.102 22 M CB -0.881 31.776 32.600 0.095 0.000 1.369 22 M HN 0.419 nan 8.290 nan 0.000 0.408 23 G N 0.118 108.933 108.800 0.025 0.000 2.422 23 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.218 23 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.218 23 G C 1.612 176.516 174.900 0.008 0.000 1.146 23 G CA 0.600 45.711 45.100 0.018 0.000 0.769 23 G HN 0.389 nan 8.290 nan 0.000 0.547 24 R N -0.242 120.256 120.500 -0.004 0.000 2.096 24 R HA 0.078 4.416 4.340 -0.003 0.000 0.235 24 R C 2.490 178.783 176.300 -0.013 0.000 1.127 24 R CA 0.977 57.071 56.100 -0.010 0.000 0.968 24 R CB -0.279 30.011 30.300 -0.017 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.440 25 I N 0.116 120.657 120.570 -0.048 0.000 2.286 25 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 25 I C 2.485 178.601 176.117 -0.001 0.000 1.104 25 I CA 1.037 62.274 61.300 -0.105 0.000 1.397 25 I CB -0.263 37.500 38.000 -0.394 0.000 1.072 25 I HN 0.244 nan 8.210 nan 0.000 0.417 26 E N 1.721 121.933 120.200 0.020 0.000 2.110 26 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 26 E C 1.947 178.563 176.600 0.026 0.000 0.988 26 E CA 1.199 57.634 56.400 0.058 0.000 0.804 26 E CB 0.144 29.886 29.700 0.070 0.000 0.745 26 E HN 0.393 nan 8.360 nan 0.000 0.458 27 K N 0.087 120.496 120.400 0.014 0.000 2.439 27 K HA -0.100 4.218 4.320 -0.003 0.000 0.197 27 K C 1.809 178.398 176.600 -0.019 0.000 1.041 27 K CA 0.679 56.964 56.287 -0.003 0.000 0.970 27 K CB 0.108 32.607 32.500 -0.001 0.000 0.773 27 K HN -0.119 nan 8.250 nan 0.000 0.479 28 K N 1.052 121.451 120.400 -0.001 0.000 2.404 28 K HA 0.021 4.339 4.320 -0.003 0.000 0.194 28 K C 0.141 176.602 176.600 -0.231 0.000 1.023 28 K CA 0.400 56.669 56.287 -0.031 0.000 1.094 28 K CB -0.108 32.474 32.500 0.137 0.000 0.841 28 K HN 0.147 nan 8.250 nan 0.000 0.523 29 N N -1.157 117.441 118.700 -0.171 0.000 2.999 29 N HA -0.173 4.565 4.740 -0.003 0.000 0.242 29 N C -1.137 174.184 175.510 -0.314 0.000 1.016 29 N CA -0.062 52.849 53.050 -0.232 0.000 0.894 29 N CB -1.105 37.228 38.487 -0.257 0.000 1.113 29 N HN 0.060 nan 8.380 nan 0.000 0.555 30 F N 1.687 121.612 119.950 -0.042 0.000 2.418 30 F HA 0.345 4.869 4.527 -0.006 0.000 0.341 30 F C 1.080 176.940 175.800 0.098 0.000 1.120 30 F CA 0.114 58.108 58.000 -0.011 0.000 1.232 30 F CB 0.632 39.553 39.000 -0.131 0.000 1.175 30 F HN -0.241 nan 8.300 nan 0.000 0.569 31 K N 3.546 124.151 120.400 0.342 0.000 2.182 31 K HA 0.459 4.777 4.320 -0.003 0.000 0.262 31 K C -0.483 176.297 176.600 0.300 0.000 0.957 31 K CA -0.571 55.871 56.287 0.260 0.000 0.842 31 K CB 2.080 34.661 32.500 0.134 0.000 1.099 31 K HN 0.545 nan 8.250 nan 0.000 0.438 32 I N 2.054 122.726 120.570 0.170 0.000 2.533 32 I HA -0.072 4.096 4.170 -0.003 0.000 0.284 32 I C 1.369 177.451 176.117 -0.057 0.000 1.109 32 I CA 0.027 61.280 61.300 -0.077 0.000 1.412 32 I CB 0.732 38.675 38.000 -0.095 0.000 1.396 32 I HN 0.297 nan 8.210 nan 0.000 0.543 33 V N 4.645 124.484 119.914 -0.124 0.000 3.455 33 V HA 0.113 4.231 4.120 -0.003 0.000 0.250 33 V C 0.461 176.479 176.094 -0.127 0.000 1.230 33 V CA 0.982 63.229 62.300 -0.088 0.000 1.105 33 V CB 0.814 32.599 31.823 -0.064 0.000 0.850 33 V HN 0.922 nan 8.190 nan 0.000 0.461 34 S N -0.656 114.910 115.700 -0.224 0.000 2.588 34 S HA 0.739 5.207 4.470 -0.003 0.000 0.269 34 S C -1.031 173.494 174.600 -0.125 0.000 1.157 34 S CA -0.607 57.491 58.200 -0.169 0.000 0.824 34 S CB 2.438 65.495 63.200 -0.239 0.000 1.126 34 S HN 0.148 nan 8.310 nan 0.000 0.464 35 M N 1.001 120.727 119.600 0.211 0.000 2.389 35 M HA 0.485 4.963 4.480 -0.003 0.000 0.291 35 M C -2.519 173.967 176.300 0.311 0.000 1.128 35 M CA -0.245 55.220 55.300 0.275 0.000 0.942 35 M CB 1.927 34.573 32.600 0.076 0.000 1.783 35 M HN 0.906 nan 8.290 nan 0.000 0.501 36 K N 3.025 123.593 120.400 0.281 0.000 2.427 36 K HA 0.504 4.822 4.320 -0.003 0.000 0.252 36 K C -1.805 174.819 176.600 0.041 0.000 0.931 36 K CA -0.566 55.734 56.287 0.021 0.000 0.793 36 K CB 2.699 35.089 32.500 -0.184 0.000 1.211 36 K HN 0.529 nan 8.250 nan 0.000 0.426 37 F N 2.838 122.658 119.950 -0.216 0.000 2.410 37 F HA 0.434 4.959 4.527 -0.003 0.000 0.349 37 F C -1.370 174.228 175.800 -0.337 0.000 1.117 37 F CA -0.657 57.260 58.000 -0.138 0.000 1.104 37 F CB 0.569 39.527 39.000 -0.069 0.000 1.122 37 F HN 0.441 nan 8.300 nan 0.000 0.483 38 W N 5.499 126.247 121.300 -0.920 0.000 2.411 38 W HA 0.346 5.003 4.660 -0.005 0.000 0.317 38 W C 1.053 176.876 176.519 -1.160 0.000 1.030 38 W CA -0.550 56.317 57.345 -0.797 0.000 1.239 38 W CB 1.611 30.832 29.460 -0.399 0.000 1.304 38 W HN 0.623 nan 8.180 nan 0.000 0.437 39 S N 1.584 116.824 115.700 -0.767 0.000 2.387 39 S HA -0.015 4.453 4.470 -0.003 0.000 0.226 39 S C 0.571 175.000 174.600 -0.285 0.000 1.026 39 S CA 0.839 58.723 58.200 -0.526 0.000 0.972 39 S CB 0.125 63.212 63.200 -0.189 0.000 0.814 39 S HN 0.445 nan 8.310 nan 0.000 0.477 40 K N 0.750 121.052 120.400 -0.164 0.000 2.652 40 K HA 0.580 4.898 4.320 -0.003 0.000 0.249 40 K C -1.332 175.247 176.600 -0.035 0.000 0.986 40 K CA -0.430 55.791 56.287 -0.111 0.000 0.867 40 K CB 1.811 34.264 32.500 -0.078 0.000 1.201 40 K HN 0.307 nan 8.250 nan 0.000 0.450 41 A N 4.897 127.667 122.820 -0.084 0.000 2.450 41 A HA 0.341 4.659 4.320 -0.003 0.000 0.255 41 A C -2.302 175.208 177.584 -0.123 0.000 1.096 41 A CA -1.023 50.937 52.037 -0.129 0.000 0.778 41 A CB -0.277 18.570 19.000 -0.256 0.000 1.031 41 A HN 0.435 nan 8.150 nan 0.000 0.494 42 P HA 0.040 nan 4.420 nan 0.000 0.260 42 P C 0.814 178.018 177.300 -0.159 0.000 1.185 42 P CA 0.087 63.122 63.100 -0.108 0.000 0.763 42 P CB 0.402 32.044 31.700 -0.097 0.000 0.776 43 R N 4.479 124.914 120.500 -0.108 0.000 2.200 43 R HA -0.200 4.138 4.340 -0.003 0.000 0.234 43 R C 1.802 178.041 176.300 -0.102 0.000 1.127 43 R CA 1.312 57.352 56.100 -0.100 0.000 0.989 43 R CB -0.256 30.004 30.300 -0.067 0.000 0.869 43 R HN 0.523 nan 8.270 nan 0.000 0.459 44 N N 0.222 118.854 118.700 -0.113 0.000 2.142 44 N HA -0.172 4.566 4.740 -0.003 0.000 0.186 44 N C 1.583 176.978 175.510 -0.192 0.000 1.023 44 N CA 0.898 53.880 53.050 -0.112 0.000 0.852 44 N CB 0.068 38.493 38.487 -0.104 0.000 0.998 44 N HN 0.105 nan 8.380 nan 0.000 0.424 45 L N 1.773 122.801 121.223 -0.326 0.000 2.013 45 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 45 L C 2.275 178.851 176.870 -0.491 0.000 1.073 45 L CA 1.194 55.672 54.840 -0.603 0.000 0.753 45 L CB -0.786 40.688 42.059 -0.974 0.000 0.890 45 L HN 0.309 nan 8.230 nan 0.000 0.432 46 I N -0.978 119.435 120.570 -0.262 0.000 2.353 46 I HA -0.203 3.965 4.170 -0.003 0.000 0.248 46 I C 2.416 178.566 176.117 0.055 0.000 1.119 46 I CA 0.970 62.229 61.300 -0.068 0.000 1.417 46 I CB -1.011 36.966 38.000 -0.039 0.000 1.078 46 I HN 0.398 nan 8.210 nan 0.000 0.421 47 E N 0.489 120.713 120.200 0.040 0.000 2.051 47 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 47 E C 2.207 178.926 176.600 0.199 0.000 0.991 47 E CA 1.093 57.622 56.400 0.215 0.000 0.799 47 E CB -0.030 29.780 29.700 0.183 0.000 0.748 47 E HN 0.531 nan 8.360 nan 0.000 0.449 48 Q N -0.294 119.520 119.800 0.025 0.000 2.030 48 Q HA -0.254 4.084 4.340 -0.003 0.000 0.204 48 Q C 2.201 178.194 176.000 -0.012 0.000 0.986 48 Q CA 1.850 57.636 55.803 -0.029 0.000 0.843 48 Q CB -0.379 28.269 28.738 -0.149 0.000 0.904 48 Q HN 0.421 nan 8.270 nan 0.000 0.420 49 H N -0.557 118.413 119.070 -0.166 0.000 2.353 49 H HA -0.171 4.383 4.556 -0.003 0.000 0.298 49 H C 0.331 175.570 175.328 -0.148 0.000 1.103 49 H CA 1.628 57.547 56.048 -0.214 0.000 1.293 49 H CB -0.010 29.590 29.762 -0.271 0.000 1.372 49 H HN 0.262 nan 8.280 nan 0.000 0.501 50 Y N 0.986 121.429 120.300 0.239 0.000 2.833 50 Y HA 0.097 4.644 4.550 -0.004 0.000 0.339 50 Y C 1.582 177.728 175.900 0.410 0.000 1.032 50 Y CA -0.589 57.701 58.100 0.317 0.000 1.450 50 Y CB 0.259 38.896 38.460 0.294 0.000 1.296 50 Y HN 0.342 nan 8.280 nan 0.000 0.535 51 K N -0.344 120.249 120.400 0.322 0.000 2.002 51 K HA -0.230 4.088 4.320 -0.003 0.000 0.209 51 K C 1.140 177.789 176.600 0.082 0.000 1.048 51 K CA 1.951 58.326 56.287 0.147 0.000 0.930 51 K CB -0.276 32.252 32.500 0.046 0.000 0.714 51 K HN 0.312 nan 8.250 nan 0.000 0.438 52 E N 0.283 120.551 120.200 0.113 0.000 2.339 52 E HA -0.176 4.172 4.350 -0.003 0.000 0.201 52 E C 1.478 177.985 176.600 -0.155 0.000 1.015 52 E CA 1.171 57.545 56.400 -0.043 0.000 0.841 52 E CB -0.082 29.568 29.700 -0.084 0.000 0.754 52 E HN 0.513 nan 8.360 nan 0.000 0.508 53 H N -1.539 117.570 119.070 0.065 0.000 2.586 53 H HA 0.125 4.679 4.556 -0.003 0.000 0.273 53 H C 1.971 177.141 175.328 -0.264 0.000 0.997 53 H CA 0.737 56.803 56.048 0.031 0.000 1.177 53 H CB 0.548 30.501 29.762 0.319 0.000 1.471 53 H HN 0.164 nan 8.280 nan 0.000 0.538 54 S N 0.970 116.387 115.700 -0.473 0.000 2.440 54 S HA -0.169 4.299 4.470 -0.003 0.000 0.240 54 S C 1.604 175.796 174.600 -0.679 0.000 1.014 54 S CA 1.312 58.781 58.200 -1.218 0.000 0.980 54 S CB -0.007 62.688 63.200 -0.843 0.000 0.775 54 S HN 0.255 nan 8.310 nan 0.000 0.499 55 E N 0.586 120.568 120.200 -0.362 0.000 2.452 55 E HA 0.203 4.551 4.350 -0.003 0.000 0.197 55 E C 0.484 176.964 176.600 -0.200 0.000 1.022 55 E CA 0.060 56.322 56.400 -0.231 0.000 0.890 55 E CB 0.085 29.685 29.700 -0.167 0.000 0.918 55 E HN 0.524 nan 8.360 nan 0.000 0.496 56 Q N -0.072 119.564 119.800 -0.273 0.000 2.417 56 Q HA 0.073 4.411 4.340 -0.003 0.000 0.241 56 Q C 1.247 177.068 176.000 -0.298 0.000 1.008 56 Q CA 0.394 55.968 55.803 -0.381 0.000 0.901 56 Q CB 1.059 29.282 28.738 -0.860 0.000 1.259 56 Q HN 0.179 nan 8.270 nan 0.000 0.489 57 S N 0.113 115.687 115.700 -0.210 0.000 2.481 57 S HA -0.148 4.320 4.470 -0.003 0.000 0.231 57 S C 1.430 176.040 174.600 0.017 0.000 0.996 57 S CA 1.059 59.227 58.200 -0.053 0.000 0.942 57 S CB -0.410 62.796 63.200 0.010 0.000 0.768 57 S HN 0.676 nan 8.310 nan 0.000 0.520 58 Y N -0.915 119.444 120.300 0.099 0.000 2.482 58 Y HA 0.434 4.983 4.550 -0.002 0.000 0.270 58 Y C 1.624 177.575 175.900 0.085 0.000 1.152 58 Y CA -1.392 56.747 58.100 0.065 0.000 1.292 58 Y CB -0.920 37.557 38.460 0.027 0.000 1.070 58 Y HN 0.190 nan 8.280 nan 0.000 0.528 59 F N 2.269 122.164 119.950 -0.092 0.000 2.091 59 F HA -0.274 4.251 4.527 -0.003 0.000 0.299 59 F C 1.855 177.697 175.800 0.070 0.000 1.103 59 F CA 2.139 60.142 58.000 0.006 0.000 1.228 59 F CB -0.231 38.730 39.000 -0.065 0.000 0.984 59 F HN 0.055 nan 8.300 nan 0.000 0.477 60 N N 0.587 119.288 118.700 0.000 0.000 2.106 60 N HA -0.169 4.569 4.740 -0.003 0.000 0.188 60 N C 1.483 176.951 175.510 -0.069 0.000 1.029 60 N CA 1.579 54.577 53.050 -0.087 0.000 0.848 60 N CB -0.721 37.789 38.487 0.038 0.000 1.007 60 N HN 0.348 nan 8.380 nan 0.000 0.423 61 D N 1.264 121.671 120.400 0.011 0.000 2.149 61 D HA -0.121 4.517 4.640 -0.003 0.000 0.198 61 D C 2.068 178.396 176.300 0.047 0.000 0.990 61 D CA 0.274 54.295 54.000 0.034 0.000 0.839 61 D CB -0.221 40.610 40.800 0.052 0.000 0.948 61 D HN 0.203 nan 8.370 nan 0.000 0.460 62 L N 0.370 121.611 121.223 0.031 0.000 1.994 62 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 62 L C 2.335 179.216 176.870 0.018 0.000 1.071 62 L CA 1.322 56.186 54.840 0.040 0.000 0.745 62 L CB -0.234 41.815 42.059 -0.016 0.000 0.892 62 L HN 0.133 nan 8.230 nan 0.000 0.431 63 C N 0.060 119.264 119.300 -0.160 0.000 2.432 63 C HA -0.167 4.291 4.460 -0.003 0.000 0.277 63 C C 2.339 177.280 174.990 -0.082 0.000 1.249 63 C CA 0.701 59.616 59.018 -0.172 0.000 1.725 63 C CB -0.953 26.570 27.740 -0.362 0.000 2.028 63 C HN 0.595 nan 8.230 nan 0.000 0.477 64 D N 0.075 120.446 120.400 -0.048 0.000 2.116 64 D HA -0.172 4.466 4.640 -0.003 0.000 0.193 64 D C 1.740 178.065 176.300 0.042 0.000 0.998 64 D CA 1.364 55.362 54.000 -0.003 0.000 0.836 64 D CB -0.624 40.188 40.800 0.020 0.000 0.951 64 D HN 0.599 nan 8.370 nan 0.000 0.449 65 F N 0.796 120.721 119.950 -0.043 0.000 2.102 65 F HA -0.188 4.336 4.527 -0.005 0.000 0.298 65 F C 2.107 177.897 175.800 -0.017 0.000 1.105 65 F CA 1.113 59.098 58.000 -0.025 0.000 1.239 65 F CB -0.065 38.919 39.000 -0.025 0.000 0.991 65 F HN -0.186 nan 8.300 nan 0.000 0.474 66 M N -0.154 119.218 119.600 -0.380 0.000 2.549 66 M HA -0.056 4.422 4.480 -0.003 0.000 0.260 66 M C 1.688 177.792 176.300 -0.326 0.000 1.076 66 M CA 0.651 55.675 55.300 -0.461 0.000 1.090 66 M CB -0.815 31.701 32.600 -0.141 0.000 1.418 66 M HN 0.248 nan 8.290 nan 0.000 0.486 67 V N -0.192 119.585 119.914 -0.229 0.000 3.477 67 V HA 0.041 4.159 4.120 -0.003 0.000 0.297 67 V C 1.772 177.784 176.094 -0.137 0.000 1.433 67 V CA 0.859 63.061 62.300 -0.164 0.000 1.052 67 V CB 0.119 31.875 31.823 -0.112 0.000 0.895 67 V HN 0.518 nan 8.190 nan 0.000 0.438 68 S N -0.578 115.034 115.700 -0.147 0.000 2.603 68 S HA 0.419 4.887 4.470 -0.003 0.000 0.220 68 S C 0.808 175.364 174.600 -0.073 0.000 0.967 68 S CA 0.528 58.686 58.200 -0.069 0.000 0.920 68 S CB 0.276 63.485 63.200 0.014 0.000 0.773 68 S HN 0.790 nan 8.310 nan 0.000 0.529 69 G N 0.427 109.144 108.800 -0.139 0.000 2.548 69 G HA2 0.556 4.514 3.960 -0.003 0.000 0.301 69 G HA3 0.556 4.514 3.960 -0.003 0.000 0.301 69 G C -3.601 171.151 174.900 -0.246 0.000 1.349 69 G CA -1.201 43.819 45.100 -0.134 0.000 0.792 69 G HN 0.083 nan 8.290 nan 0.000 0.481 70 P HA 0.511 nan 4.420 nan 0.000 0.272 70 P C -0.261 176.689 177.300 -0.584 0.000 1.230 70 P CA -0.248 62.454 63.100 -0.664 0.000 0.788 70 P CB 0.869 31.931 31.700 -1.063 0.000 0.949 71 I N -2.404 117.922 120.570 -0.407 0.000 2.969 71 I HA 0.626 4.794 4.170 -0.003 0.000 0.307 71 I C -1.240 174.936 176.117 0.098 0.000 1.149 71 I CA -1.398 59.863 61.300 -0.065 0.000 1.008 71 I CB 2.290 40.163 38.000 -0.211 0.000 1.232 71 I HN 0.088 nan 8.210 nan 0.000 0.435 72 I N 2.818 123.545 120.570 0.260 0.000 2.509 72 I HA 0.393 4.561 4.170 -0.003 0.000 0.293 72 I C -0.214 175.930 176.117 0.045 0.000 1.020 72 I CA -0.515 60.949 61.300 0.273 0.000 1.088 72 I CB 2.348 40.573 38.000 0.376 0.000 1.267 72 I HN 0.773 nan 8.210 nan 0.000 0.430 73 S N 6.958 122.702 115.700 0.075 0.000 2.437 73 S HA 0.793 5.261 4.470 -0.003 0.000 0.305 73 S C -0.756 173.976 174.600 0.219 0.000 1.109 73 S CA -0.635 57.540 58.200 -0.040 0.000 1.099 73 S CB 1.155 64.265 63.200 -0.151 0.000 1.004 73 S HN 0.452 nan 8.310 nan 0.000 0.475 74 I N 2.477 123.085 120.570 0.062 0.000 2.582 74 I HA 0.433 4.601 4.170 -0.003 0.000 0.292 74 I C -0.969 175.003 176.117 -0.243 0.000 1.066 74 I CA -1.238 59.985 61.300 -0.128 0.000 1.053 74 I CB 2.391 40.180 38.000 -0.351 0.000 1.241 74 I HN 0.397 nan 8.210 nan 0.000 0.421 75 V N 5.981 125.636 119.914 -0.432 0.000 2.394 75 V HA 0.367 4.485 4.120 -0.003 0.000 0.282 75 V C -0.869 175.033 176.094 -0.319 0.000 1.031 75 V CA -0.454 61.635 62.300 -0.351 0.000 0.881 75 V CB 1.123 32.668 31.823 -0.462 0.000 0.982 75 V HN 0.449 nan 8.190 nan 0.000 0.451 76 Y N 2.827 123.088 120.300 -0.065 0.000 2.446 76 Y HA 0.577 5.125 4.550 -0.003 0.000 0.338 76 Y C 0.282 176.189 175.900 0.013 0.000 1.055 76 Y CA -0.522 57.565 58.100 -0.020 0.000 1.101 76 Y CB 2.022 40.447 38.460 -0.059 0.000 1.221 76 Y HN 0.637 nan 8.280 nan 0.000 0.460 77 E N 1.622 121.993 120.200 0.285 0.000 2.266 77 E HA 0.746 5.094 4.350 -0.003 0.000 0.268 77 E C -0.842 175.959 176.600 0.334 0.000 0.879 77 E CA -0.712 55.821 56.400 0.221 0.000 0.762 77 E CB 2.055 31.831 29.700 0.127 0.000 1.199 77 E HN 0.858 nan 8.360 nan 0.000 0.422 78 G N 1.229 110.214 108.800 0.308 0.000 2.321 78 G HA2 0.089 4.047 3.960 -0.003 0.000 0.298 78 G HA3 0.089 4.047 3.960 -0.003 0.000 0.298 78 G C -1.051 174.002 174.900 0.256 0.000 1.385 78 G CA -0.763 44.505 45.100 0.281 0.000 0.856 78 G HN 0.407 nan 8.290 nan 0.000 0.584 79 T N 1.157 115.780 114.554 0.116 0.000 2.831 79 T HA 0.337 4.685 4.350 -0.003 0.000 0.291 79 T C 0.709 175.530 174.700 0.202 0.000 0.981 79 T CA 1.951 64.112 62.100 0.102 0.000 1.174 79 T CB 0.481 69.358 68.868 0.016 0.000 0.929 79 T HN 1.256 nan 8.240 nan 0.000 0.532 80 D N 1.666 122.156 120.400 0.149 0.000 2.870 80 D HA -0.244 4.394 4.640 -0.003 0.000 0.228 80 D C 1.159 177.549 176.300 0.150 0.000 1.147 80 D CA 0.851 54.929 54.000 0.129 0.000 0.757 80 D CB -1.101 39.765 40.800 0.109 0.000 1.091 80 D HN 0.670 nan 8.370 nan 0.000 0.429 81 A N -0.161 122.755 122.820 0.160 0.000 1.883 81 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 81 A C 2.444 179.920 177.584 -0.180 0.000 1.186 81 A CA 1.695 53.711 52.037 -0.037 0.000 0.624 81 A CB -0.522 18.483 19.000 0.009 0.000 0.822 81 A HN 0.531 nan 8.150 nan 0.000 0.444 82 I N -0.868 119.663 120.570 -0.065 0.000 2.163 82 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 82 I C 2.854 178.927 176.117 -0.073 0.000 1.085 82 I CA 1.696 62.957 61.300 -0.064 0.000 1.347 82 I CB -0.335 37.657 38.000 -0.013 0.000 1.044 82 I HN 0.400 nan 8.210 nan 0.000 0.408 83 S N 0.366 116.045 115.700 -0.036 0.000 2.368 83 S HA -0.137 4.331 4.470 -0.003 0.000 0.224 83 S C 2.127 176.704 174.600 -0.039 0.000 1.029 83 S CA 1.166 59.351 58.200 -0.024 0.000 0.988 83 S CB -0.033 63.170 63.200 0.006 0.000 0.838 83 S HN 0.213 nan 8.310 nan 0.000 0.462 84 K N 1.124 121.504 120.400 -0.034 0.000 2.057 84 K HA 0.098 4.416 4.320 -0.003 0.000 0.206 84 K C 2.023 178.539 176.600 -0.141 0.000 1.050 84 K CA 1.065 57.346 56.287 -0.010 0.000 0.935 84 K CB -0.722 31.906 32.500 0.213 0.000 0.715 84 K HN 0.479 nan 8.250 nan 0.000 0.439 85 I N 0.810 121.178 120.570 -0.336 0.000 2.394 85 I HA -0.210 3.958 4.170 -0.003 0.000 0.251 85 I C 2.581 178.585 176.117 -0.188 0.000 1.136 85 I CA 0.738 61.825 61.300 -0.355 0.000 1.425 85 I CB -0.132 37.574 38.000 -0.489 0.000 1.079 85 I HN 0.099 nan 8.210 nan 0.000 0.425 86 R N 0.921 121.337 120.500 -0.141 0.000 2.083 86 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 86 R C 2.393 178.654 176.300 -0.063 0.000 1.137 86 R CA 1.495 57.539 56.100 -0.092 0.000 0.951 86 R CB -0.412 29.848 30.300 -0.067 0.000 0.851 86 R HN 0.378 nan 8.270 nan 0.000 0.434 87 R N 0.094 120.563 120.500 -0.051 0.000 2.081 87 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 87 R C 2.291 178.572 176.300 -0.031 0.000 1.131 87 R CA 0.946 57.029 56.100 -0.028 0.000 0.960 87 R CB -0.374 29.919 30.300 -0.011 0.000 0.856 87 R HN 0.044 nan 8.270 nan 0.000 0.436 88 L N 1.430 122.625 121.223 -0.047 0.000 2.042 88 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 88 L C 2.564 179.405 176.870 -0.047 0.000 1.076 88 L CA 1.765 56.577 54.840 -0.046 0.000 0.749 88 L CB -0.711 41.303 42.059 -0.076 0.000 0.893 88 L HN 0.240 nan 8.230 nan 0.000 0.432 89 Q N -0.783 118.981 119.800 -0.059 0.000 2.050 89 Q HA -0.010 4.328 4.340 -0.003 0.000 0.202 89 Q C 1.330 177.314 176.000 -0.027 0.000 0.980 89 Q CA 1.268 57.045 55.803 -0.044 0.000 0.840 89 Q CB -0.132 28.573 28.738 -0.055 0.000 0.898 89 Q HN 0.533 nan 8.270 nan 0.000 0.424 90 G N 1.134 109.919 108.800 -0.026 0.000 2.552 90 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.265 90 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.265 90 G C -0.418 174.475 174.900 -0.012 0.000 1.234 90 G CA 0.185 45.275 45.100 -0.017 0.000 0.944 90 G HN 0.863 nan 8.290 nan 0.000 0.568 91 N N -1.634 117.060 118.700 -0.010 0.000 2.525 91 N HA 0.580 5.318 4.740 -0.003 0.000 0.270 91 N C 1.039 176.543 175.510 -0.011 0.000 1.321 91 N CA -0.294 52.750 53.050 -0.010 0.000 0.797 91 N CB 0.967 39.450 38.487 -0.008 0.000 1.529 91 N HN 1.348 nan 8.380 nan 0.000 0.491 92 I N -1.979 118.582 120.570 -0.015 0.000 3.176 92 I HA 0.048 4.216 4.170 -0.003 0.000 0.275 92 I C 0.524 176.633 176.117 -0.014 0.000 1.298 92 I CA 0.561 61.851 61.300 -0.016 0.000 1.445 92 I CB -0.332 37.654 38.000 -0.023 0.000 1.075 92 I HN 0.425 nan 8.210 nan 0.000 0.482 93 L N 0.725 121.941 121.223 -0.011 0.000 2.084 93 L HA 0.099 4.437 4.340 -0.003 0.000 0.202 93 L C 0.879 177.745 176.870 -0.008 0.000 1.074 93 L CA 0.860 55.694 54.840 -0.009 0.000 0.757 93 L CB -0.354 41.700 42.059 -0.008 0.000 0.918 93 L HN 0.176 nan 8.230 nan 0.000 0.444 94 T N 1.548 116.098 114.554 -0.007 0.000 2.744 94 T HA 0.317 4.665 4.350 -0.003 0.000 0.291 94 T C -2.296 172.400 174.700 -0.006 0.000 0.957 94 T CA -1.115 60.981 62.100 -0.006 0.000 1.002 94 T CB 1.425 70.290 68.868 -0.005 0.000 0.919 94 T HN -0.105 nan 8.240 nan 0.000 0.468 95 P HA 0.374 nan 4.420 nan 0.000 0.273 95 P C 1.152 178.449 177.300 -0.005 0.000 1.250 95 P CA 0.365 63.462 63.100 -0.006 0.000 0.793 95 P CB 0.344 32.041 31.700 -0.005 0.000 1.011 96 G N -1.371 107.426 108.800 -0.006 0.000 2.258 96 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.233 96 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.233 96 G C 0.369 175.265 174.900 -0.006 0.000 1.006 96 G CA 0.404 45.501 45.100 -0.005 0.000 0.620 96 G HN 0.877 nan 8.290 nan 0.000 0.511 97 T N -1.346 113.203 114.554 -0.008 0.000 2.937 97 T HA 0.758 5.106 4.350 -0.003 0.000 0.283 97 T C 1.687 176.380 174.700 -0.012 0.000 1.012 97 T CA -0.177 61.917 62.100 -0.011 0.000 0.997 97 T CB 1.653 70.513 68.868 -0.013 0.000 1.136 97 T HN 0.179 nan 8.240 nan 0.000 0.551 98 I N 0.390 120.951 120.570 -0.015 0.000 2.099 98 I HA -0.179 3.989 4.170 -0.003 0.000 0.239 98 I C 3.138 179.250 176.117 -0.008 0.000 1.066 98 I CA 1.453 62.745 61.300 -0.013 0.000 1.324 98 I CB -0.369 37.622 38.000 -0.015 0.000 1.037 98 I HN 0.645 nan 8.210 nan 0.000 0.401 99 R N 0.553 121.049 120.500 -0.008 0.000 2.092 99 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 99 R C 2.397 178.692 176.300 -0.009 0.000 1.119 99 R CA 1.351 57.447 56.100 -0.006 0.000 0.970 99 R CB -0.654 29.643 30.300 -0.006 0.000 0.864 99 R HN 0.489 nan 8.270 nan 0.000 0.440 100 G N 0.746 109.541 108.800 -0.009 0.000 2.422 100 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 100 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 100 G C 0.823 175.718 174.900 -0.008 0.000 1.140 100 G CA 0.845 45.940 45.100 -0.009 0.000 0.775 100 G HN 0.218 nan 8.290 nan 0.000 0.545 101 D N -0.272 120.123 120.400 -0.008 0.000 2.277 101 D HA 0.118 4.756 4.640 -0.003 0.000 0.209 101 D C 2.276 178.572 176.300 -0.007 0.000 0.970 101 D CA 0.394 54.390 54.000 -0.007 0.000 0.874 101 D CB 0.298 41.094 40.800 -0.007 0.000 0.982 101 D HN 0.341 nan 8.370 nan 0.000 0.504 102 L N -0.665 120.554 121.223 -0.007 0.000 2.817 102 L HA 0.475 4.813 4.340 -0.003 0.000 0.248 102 L C 0.574 177.441 176.870 -0.004 0.000 1.133 102 L CA -0.218 54.619 54.840 -0.005 0.000 0.935 102 L CB 0.717 42.773 42.059 -0.005 0.000 1.266 102 L HN -0.166 nan 8.230 nan 0.000 0.535 103 A N 0.212 123.028 122.820 -0.007 0.000 2.423 103 A HA 0.717 5.035 4.320 -0.003 0.000 0.304 103 A C -0.472 177.101 177.584 -0.019 0.000 1.104 103 A CA -0.283 51.747 52.037 -0.012 0.000 0.757 103 A CB 1.478 20.472 19.000 -0.009 0.000 1.313 103 A HN 0.056 nan 8.150 nan 0.000 0.423 104 N N -0.035 118.648 118.700 -0.029 0.000 2.498 104 N HA 0.185 4.923 4.740 -0.003 0.000 0.272 104 N C -1.733 173.748 175.510 -0.048 0.000 1.534 104 N CA -0.005 53.025 53.050 -0.033 0.000 0.873 104 N CB 0.482 38.953 38.487 -0.025 0.000 1.415 104 N HN 0.722 nan 8.380 nan 0.000 0.496 105 D N -0.618 119.743 120.400 -0.065 0.000 2.756 105 D HA 0.293 4.931 4.640 -0.003 0.000 0.226 105 D C 0.637 176.873 176.300 -0.107 0.000 1.186 105 D CA -0.627 53.317 54.000 -0.093 0.000 0.845 105 D CB 1.566 42.288 40.800 -0.129 0.000 1.610 105 D HN 0.035 nan 8.370 nan 0.000 0.465 106 I N 2.308 122.809 120.570 -0.115 0.000 2.546 106 I HA -0.020 4.148 4.170 -0.003 0.000 0.255 106 I C 1.813 177.815 176.117 -0.191 0.000 1.163 106 I CA 0.908 62.129 61.300 -0.131 0.000 1.457 106 I CB 0.152 38.084 38.000 -0.115 0.000 1.092 106 I HN 0.396 nan 8.210 nan 0.000 0.434 107 R N 0.786 121.147 120.500 -0.231 0.000 2.103 107 R HA 0.091 4.429 4.340 -0.003 0.000 0.212 107 R C 0.295 176.343 176.300 -0.421 0.000 1.107 107 R CA 0.190 56.099 56.100 -0.319 0.000 1.025 107 R CB 0.199 30.292 30.300 -0.345 0.000 0.929 107 R HN 0.252 nan 8.270 nan 0.000 0.456 108 E N 2.043 121.970 120.200 -0.455 0.000 1.936 108 E HA 0.053 4.401 4.350 -0.003 0.000 0.267 108 E C -0.952 175.574 176.600 -0.123 0.000 1.076 108 E CA -0.257 55.880 56.400 -0.438 0.000 0.870 108 E CB 0.727 30.149 29.700 -0.464 0.000 1.093 108 E HN 0.418 nan 8.360 nan 0.000 0.411 109 N N 3.949 122.643 118.700 -0.010 0.000 2.365 109 N HA 0.138 4.876 4.740 -0.003 0.000 0.257 109 N C 0.539 176.095 175.510 0.076 0.000 1.287 109 N CA -0.349 52.715 53.050 0.022 0.000 0.882 109 N CB 0.116 38.603 38.487 0.000 0.000 1.250 109 N HN 0.476 nan 8.380 nan 0.000 0.507 110 L N -1.863 119.438 121.223 0.129 0.000 3.737 110 L HA -0.271 4.067 4.340 -0.003 0.000 0.370 110 L C 0.034 176.971 176.870 0.112 0.000 0.709 110 L CA 1.608 56.516 54.840 0.113 0.000 2.983 110 L CB -1.016 41.075 42.059 0.054 0.000 0.704 110 L HN 0.451 nan 8.230 nan 0.000 0.728 111 I N -1.300 119.337 120.570 0.112 0.000 2.827 111 I HA 0.439 4.607 4.170 -0.003 0.000 0.298 111 I C -0.823 175.391 176.117 0.161 0.000 1.235 111 I CA -0.634 60.730 61.300 0.108 0.000 1.021 111 I CB 2.183 40.217 38.000 0.056 0.000 1.259 111 I HN 0.185 nan 8.210 nan 0.000 0.427 112 H N 6.007 125.121 119.070 0.074 0.000 2.524 112 H HA 0.859 5.413 4.556 -0.003 0.000 0.353 112 H C -1.429 173.951 175.328 0.086 0.000 1.136 112 H CA -0.309 55.808 56.048 0.115 0.000 1.193 112 H CB 1.928 31.786 29.762 0.159 0.000 1.558 112 H HN 0.691 nan 8.280 nan 0.000 0.515 113 A N 3.180 125.617 122.820 -0.638 0.000 2.422 113 A HA 0.485 4.803 4.320 -0.003 0.000 0.302 113 A C -0.638 176.600 177.584 -0.576 0.000 1.041 113 A CA -0.778 51.009 52.037 -0.418 0.000 0.708 113 A CB 1.284 20.166 19.000 -0.196 0.000 1.257 113 A HN 0.777 nan 8.150 nan 0.000 0.414 114 S N 1.108 116.695 115.700 -0.187 0.000 2.563 114 S HA 0.207 4.675 4.470 -0.003 0.000 0.284 114 S C 0.471 175.046 174.600 -0.040 0.000 1.331 114 S CA 0.597 58.797 58.200 0.001 0.000 1.047 114 S CB 0.501 63.769 63.200 0.113 0.000 0.859 114 S HN 0.810 nan 8.310 nan 0.000 0.514 115 D N -1.029 119.380 120.400 0.015 0.000 2.431 115 D HA 0.163 4.801 4.640 -0.003 0.000 0.213 115 D C 0.175 176.489 176.300 0.023 0.000 1.130 115 D CA -0.202 53.804 54.000 0.010 0.000 0.834 115 D CB -0.038 40.781 40.800 0.031 0.000 0.985 115 D HN 0.428 nan 8.370 nan 0.000 0.504 116 S N -1.446 114.273 115.700 0.032 0.000 2.595 116 S HA 0.209 4.677 4.470 -0.003 0.000 0.270 116 S C 0.379 175.001 174.600 0.035 0.000 1.145 116 S CA -0.779 57.440 58.200 0.031 0.000 0.825 116 S CB 1.148 64.368 63.200 0.034 0.000 1.107 116 S HN -0.124 nan 8.310 nan 0.000 0.461 117 E N 0.565 120.783 120.200 0.031 0.000 2.153 117 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 117 E C 0.572 177.194 176.600 0.037 0.000 0.988 117 E CA 1.471 57.891 56.400 0.033 0.000 0.811 117 E CB -0.145 29.572 29.700 0.028 0.000 0.746 117 E HN 0.589 nan 8.360 nan 0.000 0.466 118 D N 0.439 120.860 120.400 0.035 0.000 2.110 118 D HA -0.091 4.547 4.640 -0.003 0.000 0.202 118 D C 2.267 178.593 176.300 0.043 0.000 0.975 118 D CA 1.510 55.531 54.000 0.035 0.000 0.839 118 D CB -0.251 40.565 40.800 0.027 0.000 0.996 118 D HN 0.110 nan 8.370 nan 0.000 0.464 119 S N 0.938 116.669 115.700 0.051 0.000 2.419 119 S HA -0.102 4.365 4.470 -0.003 0.000 0.235 119 S C 2.106 176.758 174.600 0.087 0.000 1.019 119 S CA 1.227 59.466 58.200 0.065 0.000 0.982 119 S CB -0.220 63.032 63.200 0.087 0.000 0.789 119 S HN 0.230 nan 8.310 nan 0.000 0.490 120 A N 1.445 124.315 122.820 0.083 0.000 1.897 120 A HA 0.156 4.474 4.320 -0.003 0.000 0.215 120 A C 2.384 180.024 177.584 0.094 0.000 1.181 120 A CA 1.383 53.478 52.037 0.096 0.000 0.620 120 A CB -0.904 18.138 19.000 0.070 0.000 0.821 120 A HN 0.470 nan 8.150 nan 0.000 0.443 121 V N 0.480 120.436 119.914 0.071 0.000 2.358 121 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 121 V C 2.356 178.495 176.094 0.075 0.000 1.047 121 V CA 2.171 64.511 62.300 0.067 0.000 1.035 121 V CB -0.799 31.053 31.823 0.048 0.000 0.658 121 V HN 0.580 nan 8.190 nan 0.000 0.452 122 D N 0.607 121.045 120.400 0.063 0.000 2.088 122 D HA -0.202 4.436 4.640 -0.003 0.000 0.191 122 D C 2.195 178.540 176.300 0.074 0.000 0.992 122 D CA 1.879 55.907 54.000 0.047 0.000 0.831 122 D CB -0.127 40.687 40.800 0.023 0.000 0.973 122 D HN 0.543 nan 8.370 nan 0.000 0.447 123 E N -0.260 120.008 120.200 0.112 0.000 2.118 123 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 123 E C 2.350 179.172 176.600 0.370 0.000 0.992 123 E CA 0.643 57.184 56.400 0.235 0.000 0.804 123 E CB -0.091 29.779 29.700 0.284 0.000 0.741 123 E HN 0.423 nan 8.360 nan 0.000 0.458 124 I N 0.945 121.679 120.570 0.274 0.000 2.614 124 I HA -0.223 3.945 4.170 -0.003 0.000 0.258 124 I C 2.443 178.749 176.117 0.315 0.000 1.189 124 I CA 1.020 62.496 61.300 0.294 0.000 1.462 124 I CB -0.273 37.813 38.000 0.144 0.000 1.092 124 I HN 0.156 nan 8.210 nan 0.000 0.442 125 S N 0.676 116.495 115.700 0.200 0.000 2.421 125 S HA 0.035 4.503 4.470 -0.003 0.000 0.224 125 S C 1.930 176.579 174.600 0.081 0.000 1.035 125 S CA 0.119 58.403 58.200 0.139 0.000 0.953 125 S CB -0.444 62.800 63.200 0.074 0.000 0.810 125 S HN 0.334 nan 8.310 nan 0.000 0.497 126 I N 0.080 120.653 120.570 0.004 0.000 2.127 126 I HA -0.143 4.025 4.170 -0.003 0.000 0.241 126 I C 2.240 178.177 176.117 -0.300 0.000 1.075 126 I CA 1.708 62.868 61.300 -0.233 0.000 1.334 126 I CB -0.345 37.390 38.000 -0.442 0.000 1.040 126 I HN 0.357 nan 8.210 nan 0.000 0.405 127 W N -0.713 120.633 121.300 0.076 0.000 2.737 127 W HA 0.108 4.768 4.660 -0.001 0.000 0.262 127 W C 0.442 176.827 176.519 -0.223 0.000 1.282 127 W CA -0.104 57.224 57.345 -0.030 0.000 1.386 127 W CB 0.148 29.671 29.460 0.105 0.000 1.099 127 W HN -0.132 nan 8.180 nan 0.000 0.621 128 F N -0.071 120.044 119.950 0.276 0.000 2.769 128 F HA 0.293 4.817 4.527 -0.004 0.000 0.358 128 F C -1.861 174.009 175.800 0.116 0.000 1.285 128 F CA -2.038 56.079 58.000 0.196 0.000 1.199 128 F CB 0.808 39.913 39.000 0.174 0.000 1.558 128 F HN -0.288 nan 8.300 nan 0.000 0.583 129 P HA -0.157 nan 4.420 nan 0.000 0.215 129 P C 0.807 178.175 177.300 0.113 0.000 1.153 129 P CA 1.009 64.173 63.100 0.107 0.000 0.853 129 P CB 0.312 32.044 31.700 0.053 0.000 0.788 130 E N 0.000 120.273 120.200 0.122 0.000 2.725 130 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 130 E CA 0.000 56.463 56.400 0.105 0.000 0.976 130 E CB 0.000 29.766 29.700 0.110 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440