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 1p7o_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLLQFRNMIK cTIPGREPLL AFSNYGcYcG KGGSGTPVDE LDRccQTHDN DATA SEQUENCE cYDKAEKLPE cKGILSGPYF NTYSYDcTDG KLTcNDQNDK cKLFIcNcDR DATA SEQUENCE TAAMcFAKAP YNEAYNHFNR QLcK 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.400 175.510 -0.184 0.000 1.280 1 N CA 0.000 52.879 53.050 -0.284 0.000 0.885 1 N CB 0.000 38.354 38.487 -0.221 0.000 1.341 2 L N 0.874 121.922 121.223 -0.293 0.000 1.991 2 L HA -0.137 4.202 4.340 -0.000 0.000 0.221 2 L C 1.956 178.782 176.870 -0.074 0.000 1.079 2 L CA 1.822 56.506 54.840 -0.261 0.000 0.778 2 L CB -0.807 40.809 42.059 -0.738 0.000 0.893 2 L HN 0.688 nan 8.230 nan 0.000 0.437 3 L N -1.036 120.120 121.223 -0.112 0.000 2.201 3 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 3 L C 2.701 179.572 176.870 0.003 0.000 1.105 3 L CA 1.267 56.084 54.840 -0.038 0.000 0.775 3 L CB -0.604 41.437 42.059 -0.030 0.000 0.913 3 L HN 0.492 nan 8.230 nan 0.000 0.440 4 Q N -0.840 118.948 119.800 -0.019 0.000 2.083 4 Q HA -0.197 4.143 4.340 -0.000 0.000 0.198 4 Q C 2.175 178.207 176.000 0.052 0.000 0.969 4 Q CA 1.389 57.199 55.803 0.011 0.000 0.838 4 Q CB -0.203 28.420 28.738 -0.193 0.000 0.900 4 Q HN 0.367 nan 8.270 nan 0.000 0.436 5 F N 2.164 122.088 119.950 -0.044 0.000 2.126 5 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 5 F C 2.345 178.109 175.800 -0.060 0.000 1.096 5 F CA 1.614 59.587 58.000 -0.045 0.000 1.255 5 F CB -0.318 38.700 39.000 0.030 0.000 0.997 5 F HN -0.098 nan 8.300 nan 0.000 0.479 6 R N 0.394 120.823 120.500 -0.117 0.000 2.091 6 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 6 R C 1.896 178.126 176.300 -0.115 0.000 1.136 6 R CA 1.920 57.910 56.100 -0.183 0.000 0.959 6 R CB -0.546 29.720 30.300 -0.058 0.000 0.856 6 R HN 0.279 nan 8.270 nan 0.000 0.437 7 N N 0.381 119.065 118.700 -0.027 0.000 2.270 7 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 7 N C 1.784 177.309 175.510 0.026 0.000 1.016 7 N CA 1.254 54.326 53.050 0.037 0.000 0.870 7 N CB -0.123 38.449 38.487 0.142 0.000 0.979 7 N HN 0.348 nan 8.380 nan 0.000 0.431 8 M N 0.318 119.886 119.600 -0.054 0.000 2.159 8 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 8 M C 1.833 178.062 176.300 -0.118 0.000 1.063 8 M CA 1.133 56.381 55.300 -0.087 0.000 1.110 8 M CB -0.192 32.313 32.600 -0.159 0.000 1.374 8 M HN 0.067 nan 8.290 nan 0.000 0.411 9 I N -0.028 120.415 120.570 -0.212 0.000 2.315 9 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 9 I C 2.101 178.185 176.117 -0.055 0.000 1.117 9 I CA 1.260 62.444 61.300 -0.192 0.000 1.404 9 I CB -0.396 37.441 38.000 -0.271 0.000 1.071 9 I HN 0.269 nan 8.210 nan 0.000 0.419 10 K N -0.051 120.329 120.400 -0.033 0.000 2.211 10 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 10 K C 2.265 178.870 176.600 0.009 0.000 1.050 10 K CA 1.206 57.493 56.287 -0.000 0.000 0.945 10 K CB -0.371 32.133 32.500 0.007 0.000 0.732 10 K HN 0.412 nan 8.250 nan 0.000 0.451 11 c N 1.417 120.026 118.600 0.015 0.000 2.453 11 c HA -0.092 4.478 4.570 -0.000 0.000 0.277 11 c C 2.998 177.093 174.090 0.008 0.000 1.262 11 c CA 1.749 58.095 56.329 0.028 0.000 1.718 11 c CB -0.870 41.679 42.510 0.064 0.000 2.031 11 c HN 0.643 nan 8.230 nan 0.000 0.480 12 T N -1.707 112.840 114.554 -0.012 0.000 3.043 12 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 12 T C 0.706 175.407 174.700 0.001 0.000 1.094 12 T CA 0.808 62.899 62.100 -0.016 0.000 1.127 12 T CB -0.310 68.530 68.868 -0.045 0.000 0.905 12 T HN 0.526 nan 8.240 nan 0.000 0.490 13 I N 2.275 122.851 120.570 0.009 0.000 2.782 13 I HA 0.371 4.541 4.170 -0.000 0.000 0.279 13 I C -2.871 173.251 176.117 0.010 0.000 1.247 13 I CA -2.405 58.909 61.300 0.023 0.000 1.062 13 I CB 1.524 39.565 38.000 0.068 0.000 1.421 13 I HN -0.057 nan 8.210 nan 0.000 0.558 14 P HA 0.169 nan 4.420 nan 0.000 0.269 14 P C 0.992 178.282 177.300 -0.016 0.000 1.215 14 P CA 0.594 63.691 63.100 -0.004 0.000 0.780 14 P CB 0.729 32.428 31.700 -0.002 0.000 0.898 15 G N 0.476 109.263 108.800 -0.022 0.000 2.157 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 15 G C 0.168 175.033 174.900 -0.058 0.000 0.979 15 G CA -0.345 44.735 45.100 -0.034 0.000 0.650 15 G HN 0.603 nan 8.290 nan 0.000 0.529 16 R N -0.442 120.019 120.500 -0.066 0.000 2.795 16 R HA 0.522 4.862 4.340 -0.000 0.000 0.275 16 R C -1.315 174.932 176.300 -0.087 0.000 0.981 16 R CA -0.947 55.084 56.100 -0.115 0.000 0.917 16 R CB 1.523 31.714 30.300 -0.181 0.000 1.202 16 R HN 0.086 nan 8.270 nan 0.000 0.469 17 E N 3.058 123.189 120.200 -0.114 0.000 2.028 17 E HA 0.248 4.597 4.350 -0.000 0.000 0.266 17 E C -2.121 174.422 176.600 -0.095 0.000 0.962 17 E CA -2.553 53.802 56.400 -0.075 0.000 0.784 17 E CB 1.357 31.020 29.700 -0.062 0.000 1.114 17 E HN 0.202 nan 8.360 nan 0.000 0.414 18 P HA -0.225 nan 4.420 nan 0.000 0.218 18 P C 0.879 178.222 177.300 0.070 0.000 1.154 18 P CA 1.357 64.528 63.100 0.119 0.000 0.872 18 P CB 0.162 31.932 31.700 0.117 0.000 0.790 19 L N -2.380 118.860 121.223 0.028 0.000 2.376 19 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 19 L C 2.050 178.927 176.870 0.011 0.000 1.133 19 L CA 0.508 55.374 54.840 0.044 0.000 0.816 19 L CB -0.477 41.606 42.059 0.041 0.000 0.933 19 L HN 0.029 nan 8.230 nan 0.000 0.449 20 L N -1.095 120.097 121.223 -0.053 0.000 2.567 20 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 20 L C 1.807 178.603 176.870 -0.124 0.000 1.119 20 L CA 0.952 55.752 54.840 -0.067 0.000 0.871 20 L CB 0.074 42.087 42.059 -0.076 0.000 1.036 20 L HN 0.066 nan 8.230 nan 0.000 0.459 21 A N -2.271 120.375 122.820 -0.290 0.000 2.066 21 A HA 0.245 4.565 4.320 -0.000 0.000 0.198 21 A C 1.133 178.442 177.584 -0.458 0.000 1.405 21 A CA 0.075 51.811 52.037 -0.502 0.000 0.973 21 A CB -0.168 18.128 19.000 -1.173 0.000 1.026 21 A HN 0.260 nan 8.150 nan 0.000 0.474 22 F N 0.383 120.317 119.950 -0.027 0.000 2.678 22 F HA 0.257 4.784 4.527 -0.000 0.000 0.305 22 F C 2.100 177.953 175.800 0.089 0.000 1.090 22 F CA 0.320 58.298 58.000 -0.036 0.000 1.272 22 F CB -0.025 38.848 39.000 -0.212 0.000 1.060 22 F HN 0.045 nan 8.300 nan 0.000 0.576 23 S N 0.218 116.049 115.700 0.219 0.000 2.351 23 S HA -0.241 4.229 4.470 -0.000 0.000 0.220 23 S C 1.120 175.860 174.600 0.233 0.000 1.035 23 S CA 1.449 59.775 58.200 0.211 0.000 1.031 23 S CB -0.419 62.877 63.200 0.160 0.000 0.928 23 S HN 0.525 nan 8.310 nan 0.000 0.433 24 N N -0.346 118.507 118.700 0.254 0.000 2.791 24 N HA 0.225 4.964 4.740 -0.000 0.000 0.265 24 N C -1.679 173.998 175.510 0.278 0.000 1.580 24 N CA -0.254 52.937 53.050 0.235 0.000 0.809 24 N CB 0.387 39.016 38.487 0.237 0.000 1.178 24 N HN 0.225 nan 8.380 nan 0.000 0.499 25 Y N 2.241 122.639 120.300 0.163 0.000 2.393 25 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 25 Y C 0.971 176.942 175.900 0.118 0.000 0.988 25 Y CA 0.862 59.056 58.100 0.155 0.000 1.078 25 Y CB 1.462 40.034 38.460 0.187 0.000 1.203 25 Y HN 0.564 nan 8.280 nan 0.000 0.453 26 G N 2.655 111.331 108.800 -0.207 0.000 2.634 26 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.309 26 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.309 26 G C 0.652 175.590 174.900 0.064 0.000 1.265 26 G CA 0.570 45.543 45.100 -0.212 0.000 0.998 26 G HN 0.934 nan 8.290 nan 0.000 0.551 27 c N -1.774 116.885 118.600 0.099 0.000 3.403 27 c HA 0.544 5.114 4.570 -0.000 0.000 0.317 27 c C 1.664 175.665 174.090 -0.149 0.000 1.346 27 c CA 0.798 57.146 56.329 0.032 0.000 1.743 27 c CB -0.585 41.932 42.510 0.012 0.000 2.308 27 c HN 0.515 nan 8.230 nan 0.000 0.675 28 Y N -0.942 119.429 120.300 0.118 0.000 2.423 28 Y HA 0.274 4.824 4.550 0.000 0.000 0.257 28 Y C 1.286 177.282 175.900 0.161 0.000 1.087 28 Y CA -0.409 57.765 58.100 0.122 0.000 1.258 28 Y CB -0.103 38.420 38.460 0.104 0.000 1.237 28 Y HN 0.087 nan 8.280 nan 0.000 0.517 29 c N 2.154 120.948 118.600 0.323 0.000 2.520 29 c HA 0.590 5.160 4.570 -0.000 0.000 0.369 29 c C 1.309 175.563 174.090 0.274 0.000 1.244 29 c CA 0.787 57.297 56.329 0.302 0.000 1.677 29 c CB -1.111 41.581 42.510 0.303 0.000 2.324 29 c HN 0.893 nan 8.230 nan 0.000 0.557 30 G N 4.140 113.104 108.800 0.273 0.000 2.460 30 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.208 30 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.208 30 G C -1.078 173.943 174.900 0.203 0.000 1.185 30 G CA -0.711 44.532 45.100 0.239 0.000 1.262 30 G HN 0.557 nan 8.290 nan 0.000 0.522 31 K N 0.893 121.384 120.400 0.152 0.000 2.535 31 K HA 0.598 4.918 4.320 -0.000 0.000 0.253 31 K C 0.487 177.128 176.600 0.069 0.000 0.953 31 K CA -0.055 56.305 56.287 0.122 0.000 0.863 31 K CB 1.653 34.225 32.500 0.121 0.000 1.111 31 K HN 1.710 nan 8.250 nan 0.000 0.431 32 G N 1.840 110.669 108.800 0.049 0.000 4.241 32 G HA2 0.133 4.093 3.960 -0.000 0.000 0.193 32 G HA3 0.133 4.093 3.960 -0.000 0.000 0.193 32 G C 0.368 175.227 174.900 -0.068 0.000 1.789 32 G CA 0.136 45.231 45.100 -0.009 0.000 1.025 32 G HN 1.049 nan 8.290 nan 0.000 0.346 33 G N -0.700 108.005 108.800 -0.159 0.000 2.877 33 G HA2 0.377 4.337 3.960 -0.000 0.000 0.279 33 G HA3 0.377 4.337 3.960 -0.000 0.000 0.279 33 G C 0.493 175.054 174.900 -0.565 0.000 1.431 33 G CA 1.578 46.392 45.100 -0.476 0.000 0.883 33 G HN 2.769 nan 8.290 nan 0.000 0.547 34 S N -1.268 113.923 115.700 -0.849 0.000 2.668 34 S HA 0.630 5.100 4.470 -0.000 0.000 0.789 34 S C 1.319 175.765 174.600 -0.258 0.000 0.773 34 S CA 0.813 58.804 58.200 -0.348 0.000 1.581 34 S CB -0.764 62.322 63.200 -0.190 0.000 1.142 34 S HN 3.697 nan 8.310 nan 0.000 0.230 35 G N 3.575 112.394 108.800 0.032 0.000 2.484 35 G HA2 0.085 4.045 3.960 -0.000 0.000 0.225 35 G HA3 0.085 4.045 3.960 -0.000 0.000 0.225 35 G C -0.190 174.881 174.900 0.286 0.000 1.250 35 G CA 0.141 45.313 45.100 0.121 0.000 0.926 35 G HN 1.912 nan 8.290 nan 0.000 0.581 36 T N 3.438 118.120 114.554 0.214 0.000 2.823 36 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 36 T C -2.450 172.359 174.700 0.183 0.000 0.998 36 T CA -0.527 61.680 62.100 0.178 0.000 0.994 36 T CB 1.945 70.859 68.868 0.076 0.000 0.960 36 T HN 0.507 nan 8.240 nan 0.000 0.448 37 P HA 0.065 nan 4.420 nan 0.000 0.269 37 P C 1.099 178.374 177.300 -0.042 0.000 1.209 37 P CA -0.406 62.750 63.100 0.094 0.000 0.776 37 P CB 0.457 32.168 31.700 0.018 0.000 0.876 38 V N -1.413 118.399 119.914 -0.170 0.000 3.306 38 V HA 0.078 4.197 4.120 -0.000 0.000 0.264 38 V C 0.302 176.245 176.094 -0.252 0.000 1.149 38 V CA 1.304 63.359 62.300 -0.408 0.000 1.143 38 V CB -1.198 30.021 31.823 -1.006 0.000 0.767 38 V HN 0.648 nan 8.190 nan 0.000 0.476 39 D N -2.861 117.506 120.400 -0.054 0.000 3.010 39 D HA 0.127 4.767 4.640 -0.000 0.000 0.353 39 D C 0.671 177.016 176.300 0.075 0.000 1.415 39 D CA -0.312 53.724 54.000 0.059 0.000 0.864 39 D CB 0.204 41.124 40.800 0.201 0.000 1.445 39 D HN -0.162 nan 8.370 nan 0.000 0.516 40 E N -0.511 119.740 120.200 0.085 0.000 2.028 40 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 40 E C 1.903 178.549 176.600 0.077 0.000 0.988 40 E CA 0.739 57.179 56.400 0.067 0.000 0.799 40 E CB -0.261 29.476 29.700 0.061 0.000 0.755 40 E HN 0.403 nan 8.360 nan 0.000 0.447 41 L N 2.152 123.423 121.223 0.079 0.000 1.990 41 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 41 L C 2.030 178.912 176.870 0.019 0.000 1.072 41 L CA 2.153 56.989 54.840 -0.006 0.000 0.755 41 L CB -0.724 41.237 42.059 -0.163 0.000 0.889 41 L HN 0.012 nan 8.230 nan 0.000 0.432 42 D N -0.714 119.767 120.400 0.135 0.000 2.133 42 D HA -0.277 4.363 4.640 -0.000 0.000 0.195 42 D C 2.384 178.757 176.300 0.122 0.000 0.997 42 D CA 1.492 55.614 54.000 0.204 0.000 0.840 42 D CB -0.071 40.863 40.800 0.223 0.000 0.947 42 D HN 0.395 nan 8.370 nan 0.000 0.452 43 R N -0.417 120.116 120.500 0.056 0.000 2.115 43 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 43 R C 2.339 178.643 176.300 0.007 0.000 1.111 43 R CA 1.551 57.636 56.100 -0.025 0.000 0.976 43 R CB -0.690 29.597 30.300 -0.022 0.000 0.870 43 R HN 0.194 nan 8.270 nan 0.000 0.445 44 c N -0.271 118.387 118.600 0.096 0.000 2.413 44 c HA -0.119 4.451 4.570 -0.000 0.000 0.276 44 c C 2.846 177.063 174.090 0.213 0.000 1.248 44 c CA 0.710 57.136 56.329 0.162 0.000 1.742 44 c CB -1.027 41.701 42.510 0.362 0.000 2.017 44 c HN 0.714 nan 8.230 nan 0.000 0.481 45 c N -0.241 118.532 118.600 0.289 0.000 2.440 45 c HA -0.135 4.435 4.570 -0.000 0.000 0.278 45 c C 2.756 176.956 174.090 0.184 0.000 1.295 45 c CA 1.101 57.617 56.329 0.311 0.000 1.738 45 c CB -1.574 41.131 42.510 0.324 0.000 1.987 45 c HN 0.700 nan 8.230 nan 0.000 0.492 46 Q N 0.768 120.571 119.800 0.006 0.000 2.050 46 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 46 Q C 2.015 177.928 176.000 -0.145 0.000 0.980 46 Q CA 2.258 57.870 55.803 -0.318 0.000 0.840 46 Q CB -0.181 28.048 28.738 -0.848 0.000 0.898 46 Q HN 0.628 nan 8.270 nan 0.000 0.424 47 T N 0.106 114.607 114.554 -0.088 0.000 2.788 47 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 47 T C 1.513 176.192 174.700 -0.035 0.000 1.044 47 T CA 1.315 63.380 62.100 -0.058 0.000 1.139 47 T CB -0.469 68.370 68.868 -0.048 0.000 0.867 47 T HN 0.472 nan 8.240 nan 0.000 0.454 48 H N 1.159 120.136 119.070 -0.155 0.000 2.290 48 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 48 H C 1.901 177.044 175.328 -0.308 0.000 1.087 48 H CA 1.763 57.631 56.048 -0.300 0.000 1.291 48 H CB -0.052 29.500 29.762 -0.350 0.000 1.369 48 H HN 0.208 nan 8.280 nan 0.000 0.492 49 D N 0.102 120.390 120.400 -0.187 0.000 2.133 49 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 49 D C 2.004 178.276 176.300 -0.046 0.000 1.001 49 D CA 1.073 54.994 54.000 -0.132 0.000 0.844 49 D CB -0.680 40.167 40.800 0.079 0.000 0.944 49 D HN 0.487 nan 8.370 nan 0.000 0.447 50 N N -0.367 118.320 118.700 -0.022 0.000 2.166 50 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 50 N C 1.889 177.431 175.510 0.052 0.000 1.019 50 N CA 0.827 53.889 53.050 0.020 0.000 0.856 50 N CB -0.122 38.367 38.487 0.004 0.000 0.993 50 N HN 0.196 nan 8.380 nan 0.000 0.426 51 c N 0.429 119.037 118.600 0.013 0.000 2.429 51 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 51 c C 2.383 176.627 174.090 0.257 0.000 1.262 51 c CA 0.370 56.754 56.329 0.092 0.000 1.733 51 c CB -1.651 40.831 42.510 -0.047 0.000 2.010 51 c HN 0.494 nan 8.230 nan 0.000 0.483 52 Y N 1.287 121.529 120.300 -0.097 0.000 2.293 52 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 52 Y C 2.322 178.224 175.900 0.004 0.000 1.137 52 Y CA 1.658 59.712 58.100 -0.076 0.000 1.202 52 Y CB -0.895 37.450 38.460 -0.192 0.000 0.990 52 Y HN 0.395 nan 8.280 nan 0.000 0.537 53 D N -0.328 120.173 120.400 0.169 0.000 2.178 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 53 D C 1.955 178.301 176.300 0.077 0.000 0.974 53 D CA 1.154 55.215 54.000 0.102 0.000 0.841 53 D CB -0.069 40.779 40.800 0.080 0.000 0.953 53 D HN 0.325 nan 8.370 nan 0.000 0.478 54 K N 0.391 120.862 120.400 0.117 0.000 2.155 54 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 54 K C 2.046 178.600 176.600 -0.077 0.000 1.052 54 K CA 0.787 57.109 56.287 0.059 0.000 0.948 54 K CB 0.103 32.712 32.500 0.181 0.000 0.728 54 K HN -0.004 nan 8.250 nan 0.000 0.448 55 A N 1.817 124.672 122.820 0.057 0.000 1.930 55 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 55 A C 1.738 179.267 177.584 -0.091 0.000 1.175 55 A CA 1.266 53.266 52.037 -0.062 0.000 0.627 55 A CB -0.275 18.826 19.000 0.168 0.000 0.815 55 A HN 0.281 nan 8.150 nan 0.000 0.443 56 E N -0.181 119.996 120.200 -0.039 0.000 2.268 56 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 56 E C 1.471 178.040 176.600 -0.051 0.000 0.995 56 E CA 1.078 57.457 56.400 -0.035 0.000 0.836 56 E CB -0.076 29.621 29.700 -0.006 0.000 0.763 56 E HN 0.610 nan 8.360 nan 0.000 0.491 57 K N 0.206 120.561 120.400 -0.075 0.000 2.361 57 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 57 K C 0.241 176.767 176.600 -0.123 0.000 1.032 57 K CA -0.329 55.910 56.287 -0.080 0.000 1.048 57 K CB 0.380 32.842 32.500 -0.065 0.000 0.842 57 K HN -0.034 nan 8.250 nan 0.000 0.526 58 L N 2.595 123.701 121.223 -0.195 0.000 2.559 58 L HA 0.031 4.371 4.340 -0.000 0.000 0.274 58 L C -1.873 174.909 176.870 -0.147 0.000 1.205 58 L CA -1.298 53.393 54.840 -0.250 0.000 0.907 58 L CB 0.754 42.571 42.059 -0.404 0.000 1.153 58 L HN -0.094 nan 8.230 nan 0.000 0.490 59 P HA -0.169 nan 4.420 nan 0.000 0.216 59 P C 0.804 178.068 177.300 -0.061 0.000 1.153 59 P CA 1.255 64.310 63.100 -0.074 0.000 0.858 59 P CB 0.315 31.977 31.700 -0.063 0.000 0.789 60 E N -1.597 118.562 120.200 -0.068 0.000 2.268 60 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 60 E C 0.300 176.880 176.600 -0.033 0.000 0.995 60 E CA 0.465 56.841 56.400 -0.041 0.000 0.836 60 E CB -0.942 28.740 29.700 -0.031 0.000 0.763 60 E HN 0.212 nan 8.360 nan 0.000 0.491 61 c N 2.586 121.153 118.600 -0.054 0.000 2.289 61 c HA 0.447 5.017 4.570 -0.000 0.000 0.340 61 c C -0.045 174.029 174.090 -0.027 0.000 1.152 61 c CA -0.683 55.624 56.329 -0.035 0.000 1.650 61 c CB -1.734 40.744 42.510 -0.054 0.000 2.203 61 c HN 0.289 nan 8.230 nan 0.000 0.511 62 K N 3.056 123.449 120.400 -0.012 0.000 2.594 62 K HA 0.619 4.939 4.320 -0.000 0.000 0.262 62 K C -0.764 175.834 176.600 -0.002 0.000 0.954 62 K CA -0.381 55.900 56.287 -0.009 0.000 0.917 62 K CB 0.660 33.151 32.500 -0.015 0.000 1.343 62 K HN 0.942 nan 8.250 nan 0.000 0.428 63 G N 2.164 110.964 108.800 -0.000 0.000 2.350 63 G HA2 0.197 4.157 3.960 -0.000 0.000 0.305 63 G HA3 0.197 4.157 3.960 -0.000 0.000 0.305 63 G C -1.629 173.271 174.900 -0.000 0.000 1.479 63 G CA -0.935 44.165 45.100 -0.000 0.000 0.949 63 G HN 0.862 nan 8.290 nan 0.000 0.651 64 I N 1.369 121.934 120.570 -0.009 0.000 2.598 64 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 64 I C 1.310 177.417 176.117 -0.017 0.000 1.140 64 I CA -0.083 61.205 61.300 -0.020 0.000 1.420 64 I CB -0.032 37.947 38.000 -0.035 0.000 1.387 64 I HN 0.832 nan 8.210 nan 0.000 0.553 65 L N 5.312 126.526 121.223 -0.014 0.000 4.040 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.410 65 L C 1.154 178.078 176.870 0.091 0.000 1.187 65 L CA 0.701 55.554 54.840 0.022 0.000 0.956 65 L CB -2.004 40.014 42.059 -0.068 0.000 2.022 65 L HN 0.901 nan 8.230 nan 0.000 0.897 66 S N -1.685 114.054 115.700 0.066 0.000 2.634 66 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 66 S C 0.978 175.613 174.600 0.059 0.000 0.952 66 S CA 0.167 58.403 58.200 0.060 0.000 0.930 66 S CB 0.473 63.693 63.200 0.033 0.000 0.780 66 S HN 0.464 nan 8.310 nan 0.000 0.498 67 G N 2.081 110.937 108.800 0.093 0.000 2.476 67 G HA2 0.473 4.433 3.960 -0.000 0.000 0.269 67 G HA3 0.473 4.433 3.960 -0.000 0.000 0.269 67 G C -1.716 173.188 174.900 0.005 0.000 1.195 67 G CA -1.747 43.384 45.100 0.052 0.000 0.843 67 G HN 0.091 nan 8.290 nan 0.000 0.545 68 P HA -0.256 nan 4.420 nan 0.000 0.218 68 P C 1.240 178.415 177.300 -0.209 0.000 1.152 68 P CA 1.182 64.031 63.100 -0.419 0.000 0.857 68 P CB 0.045 30.964 31.700 -1.302 0.000 0.787 69 Y N -1.685 118.482 120.300 -0.223 0.000 2.181 69 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 69 Y C 1.680 177.323 175.900 -0.427 0.000 1.146 69 Y CA 1.650 59.566 58.100 -0.306 0.000 1.164 69 Y CB -0.306 37.893 38.460 -0.434 0.000 0.982 69 Y HN -0.141 nan 8.280 nan 0.000 0.515 70 F N -1.322 118.739 119.950 0.185 0.000 2.712 70 F HA 0.184 4.711 4.527 -0.000 0.000 0.297 70 F C 0.652 176.457 175.800 0.007 0.000 1.114 70 F CA -0.268 57.800 58.000 0.113 0.000 1.305 70 F CB -0.412 38.679 39.000 0.152 0.000 1.086 70 F HN -0.212 nan 8.300 nan 0.000 0.599 71 N N 1.192 119.979 118.700 0.145 0.000 2.427 71 N HA 0.019 4.758 4.740 -0.000 0.000 0.269 71 N C -0.609 174.877 175.510 -0.039 0.000 1.235 71 N CA -0.002 53.092 53.050 0.072 0.000 0.934 71 N CB 0.403 38.936 38.487 0.076 0.000 1.121 71 N HN -0.064 nan 8.380 nan 0.000 0.480 72 T N 4.308 118.838 114.554 -0.041 0.000 2.737 72 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 72 T C -0.382 174.280 174.700 -0.064 0.000 0.922 72 T CA -0.062 61.951 62.100 -0.145 0.000 1.079 72 T CB -0.108 68.730 68.868 -0.050 0.000 0.892 72 T HN 0.365 nan 8.240 nan 0.000 0.514 73 Y N 0.764 121.124 120.300 0.100 0.000 2.654 73 Y HA 0.794 5.344 4.550 0.000 0.000 0.328 73 Y C 0.408 176.399 175.900 0.153 0.000 1.174 73 Y CA -2.180 55.984 58.100 0.107 0.000 1.293 73 Y CB 0.398 38.911 38.460 0.089 0.000 1.464 73 Y HN 0.421 nan 8.280 nan 0.000 0.559 74 S N 0.943 116.916 115.700 0.454 0.000 2.474 74 S HA 0.641 5.111 4.470 -0.000 0.000 0.321 74 S C -1.398 173.414 174.600 0.353 0.000 1.080 74 S CA -0.439 57.947 58.200 0.309 0.000 1.106 74 S CB -0.675 62.617 63.200 0.153 0.000 0.984 74 S HN 0.778 nan 8.310 nan 0.000 0.464 75 Y N 1.701 122.108 120.300 0.179 0.000 2.655 75 Y HA 0.789 5.339 4.550 -0.000 0.000 0.336 75 Y C -1.416 174.529 175.900 0.074 0.000 1.154 75 Y CA -1.189 56.972 58.100 0.102 0.000 1.055 75 Y CB 1.035 39.563 38.460 0.114 0.000 1.295 75 Y HN 0.518 nan 8.280 nan 0.000 0.465 76 D N 0.564 120.927 120.400 -0.062 0.000 2.879 76 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 76 D C -1.916 174.404 176.300 0.032 0.000 1.171 76 D CA -0.413 53.490 54.000 -0.162 0.000 0.868 76 D CB 2.134 42.893 40.800 -0.068 0.000 1.598 76 D HN 0.989 nan 8.370 nan 0.000 0.497 77 c N 3.838 122.430 118.600 -0.013 0.000 2.291 77 c HA 0.756 5.326 4.570 -0.000 0.000 0.322 77 c C -0.851 173.250 174.090 0.018 0.000 1.205 77 c CA -0.117 56.257 56.329 0.075 0.000 1.495 77 c CB -0.565 42.025 42.510 0.133 0.000 2.127 77 c HN 0.608 nan 8.230 nan 0.000 0.452 78 T N 5.291 119.856 114.554 0.018 0.000 2.864 78 T HA 0.355 4.704 4.350 -0.000 0.000 0.299 78 T C -0.602 174.103 174.700 0.008 0.000 1.011 78 T CA -0.016 62.087 62.100 0.004 0.000 0.975 78 T CB 0.682 69.548 68.868 -0.003 0.000 0.962 78 T HN 0.768 nan 8.240 nan 0.000 0.448 79 D N 2.731 123.135 120.400 0.006 0.000 2.705 79 D HA -0.182 4.458 4.640 -0.000 0.000 0.240 79 D C 1.260 177.564 176.300 0.007 0.000 1.137 79 D CA 1.723 55.726 54.000 0.005 0.000 0.677 79 D CB -1.153 39.648 40.800 0.002 0.000 1.049 79 D HN 1.239 nan 8.370 nan 0.000 0.427 80 G N 0.035 108.843 108.800 0.012 0.000 2.168 80 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 80 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 80 G C 0.324 175.230 174.900 0.011 0.000 0.977 80 G CA 1.046 46.153 45.100 0.011 0.000 0.659 80 G HN 0.619 nan 8.290 nan 0.000 0.533 81 K N -0.064 120.345 120.400 0.015 0.000 2.221 81 K HA 0.742 5.062 4.320 -0.000 0.000 0.258 81 K C -0.127 176.493 176.600 0.033 0.000 0.944 81 K CA -0.970 55.325 56.287 0.013 0.000 0.823 81 K CB 0.790 33.293 32.500 0.006 0.000 1.113 81 K HN 0.121 nan 8.250 nan 0.000 0.431 82 L N 2.999 124.242 121.223 0.033 0.000 2.307 82 L HA 0.451 4.790 4.340 -0.000 0.000 0.284 82 L C -0.584 176.317 176.870 0.050 0.000 1.023 82 L CA -0.638 54.246 54.840 0.073 0.000 0.810 82 L CB 2.139 44.227 42.059 0.049 0.000 1.231 82 L HN 0.680 nan 8.230 nan 0.000 0.423 83 T N 1.084 115.690 114.554 0.086 0.000 2.848 83 T HA 0.299 4.649 4.350 -0.000 0.000 0.285 83 T C -0.683 174.062 174.700 0.076 0.000 0.995 83 T CA -0.378 61.750 62.100 0.048 0.000 0.970 83 T CB 1.302 70.188 68.868 0.029 0.000 0.976 83 T HN 0.465 nan 8.240 nan 0.000 0.441 84 c N 3.658 122.270 118.600 0.020 0.000 2.325 84 c HA 0.322 4.892 4.570 -0.000 0.000 0.347 84 c C 1.564 175.670 174.090 0.025 0.000 1.263 84 c CA -0.765 55.569 56.329 0.009 0.000 1.806 84 c CB -0.551 41.907 42.510 -0.087 0.000 2.405 84 c HN 0.838 nan 8.230 nan 0.000 0.537 85 N N 1.025 119.760 118.700 0.058 0.000 2.299 85 N HA 0.014 4.753 4.740 -0.000 0.000 0.187 85 N C -0.039 175.499 175.510 0.047 0.000 1.099 85 N CA 0.202 53.279 53.050 0.046 0.000 0.867 85 N CB 0.074 38.588 38.487 0.044 0.000 0.974 85 N HN 0.709 nan 8.380 nan 0.000 0.477 86 D N 1.229 121.665 120.400 0.060 0.000 2.455 86 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 86 D C 0.866 177.191 176.300 0.043 0.000 1.138 86 D CA 0.672 54.709 54.000 0.061 0.000 0.877 86 D CB 1.485 42.334 40.800 0.081 0.000 1.187 86 D HN 0.203 nan 8.370 nan 0.000 0.451 87 Q N 1.130 120.953 119.800 0.039 0.000 2.459 87 Q HA 0.030 4.370 4.340 -0.000 0.000 0.260 87 Q C 1.202 177.220 176.000 0.031 0.000 0.828 87 Q CA -0.251 55.571 55.803 0.031 0.000 0.987 87 Q CB 0.428 29.181 28.738 0.024 0.000 1.216 87 Q HN 0.294 nan 8.270 nan 0.000 0.558 88 N N 1.206 119.926 118.700 0.033 0.000 2.207 88 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 88 N C 0.116 175.646 175.510 0.034 0.000 1.020 88 N CA 1.096 54.164 53.050 0.030 0.000 0.858 88 N CB 0.099 38.603 38.487 0.028 0.000 0.991 88 N HN 0.106 nan 8.380 nan 0.000 0.427 89 D N 0.861 121.287 120.400 0.045 0.000 2.454 89 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 89 D C 0.343 176.679 176.300 0.060 0.000 1.081 89 D CA -0.186 53.843 54.000 0.050 0.000 0.864 89 D CB 0.704 41.540 40.800 0.059 0.000 1.040 89 D HN -0.056 nan 8.370 nan 0.000 0.517 90 K N 1.812 122.242 120.400 0.050 0.000 2.362 90 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 90 K C 1.778 178.432 176.600 0.089 0.000 1.046 90 K CA 0.429 56.754 56.287 0.063 0.000 0.952 90 K CB 0.033 32.557 32.500 0.041 0.000 0.753 90 K HN 0.428 nan 8.250 nan 0.000 0.466 91 c N 1.394 120.036 118.600 0.071 0.000 2.486 91 c HA 0.005 4.575 4.570 -0.000 0.000 0.279 91 c C 2.160 176.332 174.090 0.137 0.000 1.302 91 c CA 0.691 57.069 56.329 0.082 0.000 1.720 91 c CB -0.322 42.212 42.510 0.040 0.000 2.030 91 c HN 0.358 nan 8.230 nan 0.000 0.490 92 K N 0.271 120.749 120.400 0.130 0.000 2.148 92 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 92 K C 1.792 178.474 176.600 0.138 0.000 1.050 92 K CA 1.240 57.636 56.287 0.182 0.000 0.942 92 K CB -0.363 32.249 32.500 0.186 0.000 0.724 92 K HN 0.444 nan 8.250 nan 0.000 0.446 93 L N 0.369 121.653 121.223 0.101 0.000 2.093 93 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 93 L C 1.949 178.833 176.870 0.023 0.000 1.085 93 L CA 1.442 56.307 54.840 0.041 0.000 0.755 93 L CB -0.418 41.676 42.059 0.058 0.000 0.904 93 L HN 0.039 nan 8.230 nan 0.000 0.435 94 F N -0.350 119.575 119.950 -0.041 0.000 2.113 94 F HA -0.186 4.341 4.527 0.000 0.000 0.297 94 F C 2.243 178.004 175.800 -0.064 0.000 1.103 94 F CA 1.435 59.407 58.000 -0.046 0.000 1.248 94 F CB -0.073 38.910 39.000 -0.027 0.000 0.999 94 F HN 0.005 nan 8.300 nan 0.000 0.475 95 I N -0.337 120.301 120.570 0.113 0.000 2.226 95 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 95 I C 2.904 178.909 176.117 -0.186 0.000 1.100 95 I CA 1.331 62.654 61.300 0.038 0.000 1.374 95 I CB -1.972 36.123 38.000 0.159 0.000 1.057 95 I HN 0.381 nan 8.210 nan 0.000 0.413 96 c N 1.690 120.002 118.600 -0.480 0.000 2.413 96 c HA -0.162 4.408 4.570 -0.000 0.000 0.276 96 c C 2.711 176.467 174.090 -0.557 0.000 1.248 96 c CA 1.078 56.765 56.329 -1.071 0.000 1.742 96 c CB -1.209 40.746 42.510 -0.926 0.000 2.017 96 c HN 0.503 nan 8.230 nan 0.000 0.481 97 N N -0.027 118.440 118.700 -0.388 0.000 2.244 97 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 97 N C 1.726 177.037 175.510 -0.332 0.000 1.016 97 N CA 1.694 54.542 53.050 -0.337 0.000 0.866 97 N CB -0.474 37.806 38.487 -0.345 0.000 0.980 97 N HN 0.602 nan 8.380 nan 0.000 0.430 98 c N 0.948 119.350 118.600 -0.330 0.000 2.432 98 c HA -0.074 4.496 4.570 -0.000 0.000 0.277 98 c C 2.263 176.267 174.090 -0.143 0.000 1.249 98 c CA 0.388 56.597 56.329 -0.200 0.000 1.725 98 c CB -0.775 41.717 42.510 -0.029 0.000 2.028 98 c HN 0.415 nan 8.230 nan 0.000 0.477 99 D N 0.125 120.433 120.400 -0.154 0.000 2.117 99 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 99 D C 2.269 178.458 176.300 -0.186 0.000 0.982 99 D CA 0.937 54.810 54.000 -0.213 0.000 0.828 99 D CB -0.501 40.291 40.800 -0.014 0.000 0.967 99 D HN 0.478 nan 8.370 nan 0.000 0.464 100 R N 0.309 120.670 120.500 -0.232 0.000 2.080 100 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 100 R C 2.227 178.401 176.300 -0.210 0.000 1.137 100 R CA 2.253 58.229 56.100 -0.207 0.000 0.943 100 R CB -0.604 29.578 30.300 -0.197 0.000 0.846 100 R HN 0.273 nan 8.270 nan 0.000 0.431 101 T N -1.467 112.958 114.554 -0.216 0.000 2.833 101 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 101 T C 1.876 176.411 174.700 -0.275 0.000 1.054 101 T CA 1.163 63.141 62.100 -0.204 0.000 1.135 101 T CB -0.223 68.541 68.868 -0.174 0.000 0.869 101 T HN 0.394 nan 8.240 nan 0.000 0.466 102 A N 1.604 124.198 122.820 -0.377 0.000 1.873 102 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 102 A C 2.881 179.895 177.584 -0.950 0.000 1.186 102 A CA 1.790 53.431 52.037 -0.661 0.000 0.616 102 A CB -1.470 16.982 19.000 -0.914 0.000 0.823 102 A HN 0.802 nan 8.150 nan 0.000 0.442 103 A N -0.623 121.824 122.820 -0.621 0.000 1.933 103 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 103 A C 2.247 179.631 177.584 -0.332 0.000 1.175 103 A CA 1.892 53.602 52.037 -0.545 0.000 0.628 103 A CB -0.529 18.295 19.000 -0.293 0.000 0.814 103 A HN 0.532 nan 8.150 nan 0.000 0.444 104 M N -1.585 117.868 119.600 -0.245 0.000 2.254 104 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 104 M C 2.382 178.620 176.300 -0.102 0.000 1.066 104 M CA 1.156 56.374 55.300 -0.137 0.000 1.123 104 M CB -0.439 32.093 32.600 -0.112 0.000 1.388 104 M HN 0.655 nan 8.290 nan 0.000 0.425 105 c N 0.134 118.645 118.600 -0.148 0.000 2.446 105 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 105 c C 2.618 176.763 174.090 0.093 0.000 1.275 105 c CA 0.531 56.831 56.329 -0.049 0.000 1.727 105 c CB -0.942 41.520 42.510 -0.081 0.000 2.010 105 c HN 0.459 nan 8.230 nan 0.000 0.486 106 F N 1.908 121.759 119.950 -0.165 0.000 2.126 106 F HA -0.021 4.505 4.527 -0.000 0.000 0.299 106 F C 2.651 178.391 175.800 -0.100 0.000 1.096 106 F CA 1.242 59.118 58.000 -0.208 0.000 1.255 106 F CB -1.632 37.086 39.000 -0.471 0.000 0.997 106 F HN 0.323 nan 8.300 nan 0.000 0.479 107 A N -0.586 122.298 122.820 0.107 0.000 2.121 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 107 A C 2.118 179.734 177.584 0.053 0.000 1.154 107 A CA 1.179 53.254 52.037 0.063 0.000 0.679 107 A CB -0.569 18.442 19.000 0.018 0.000 0.795 107 A HN 0.335 nan 8.150 nan 0.000 0.458 108 K N -0.786 119.645 120.400 0.051 0.000 2.367 108 K HA 0.334 4.654 4.320 -0.000 0.000 0.194 108 K C 0.313 176.945 176.600 0.054 0.000 1.027 108 K CA 0.351 56.661 56.287 0.040 0.000 1.075 108 K CB 0.344 32.859 32.500 0.024 0.000 0.845 108 K HN 0.398 nan 8.250 nan 0.000 0.529 109 A N 2.421 125.288 122.820 0.077 0.000 2.317 109 A HA 0.474 4.793 4.320 -0.000 0.000 0.327 109 A C -2.574 175.068 177.584 0.096 0.000 1.178 109 A CA -1.619 50.467 52.037 0.082 0.000 0.817 109 A CB 0.440 19.492 19.000 0.087 0.000 1.189 109 A HN -0.088 nan 8.150 nan 0.000 0.489 110 P HA 0.156 nan 4.420 nan 0.000 0.271 110 P C -1.216 176.164 177.300 0.133 0.000 1.216 110 P CA 0.396 63.553 63.100 0.095 0.000 0.771 110 P CB 0.143 31.881 31.700 0.063 0.000 0.864 111 Y N 3.259 123.565 120.300 0.010 0.000 2.353 111 Y HA 0.327 4.877 4.550 -0.000 0.000 0.340 111 Y C -0.022 175.891 175.900 0.022 0.000 0.972 111 Y CA -0.668 57.433 58.100 0.002 0.000 1.157 111 Y CB 0.575 39.002 38.460 -0.056 0.000 1.157 111 Y HN 0.320 nan 8.280 nan 0.000 0.495 112 N N 4.713 123.134 118.700 -0.465 0.000 2.437 112 N HA 0.090 4.830 4.740 -0.000 0.000 0.259 112 N C 0.747 175.809 175.510 -0.746 0.000 0.983 112 N CA -0.222 52.473 53.050 -0.592 0.000 0.937 112 N CB 0.897 38.836 38.487 -0.913 0.000 1.122 112 N HN 0.885 nan 8.380 nan 0.000 0.499 113 E N 3.015 122.903 120.200 -0.520 0.000 2.204 113 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 113 E C 1.565 178.022 176.600 -0.239 0.000 0.990 113 E CA 1.053 57.278 56.400 -0.291 0.000 0.821 113 E CB 0.088 29.754 29.700 -0.057 0.000 0.750 113 E HN 0.764 nan 8.360 nan 0.000 0.477 114 A N -0.217 122.406 122.820 -0.328 0.000 2.121 114 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 114 A C 1.409 178.934 177.584 -0.098 0.000 1.154 114 A CA 0.775 52.686 52.037 -0.210 0.000 0.679 114 A CB -0.597 18.262 19.000 -0.234 0.000 0.795 114 A HN 0.476 nan 8.150 nan 0.000 0.458 115 Y N -0.428 119.643 120.300 -0.382 0.000 2.490 115 Y HA 0.055 4.605 4.550 -0.000 0.000 0.281 115 Y C 0.760 176.337 175.900 -0.537 0.000 1.174 115 Y CA -0.789 56.942 58.100 -0.615 0.000 1.295 115 Y CB 0.054 37.826 38.460 -1.147 0.000 1.062 115 Y HN 0.217 nan 8.280 nan 0.000 0.522 116 N N 0.937 119.553 118.700 -0.141 0.000 2.454 116 N HA -0.093 4.646 4.740 -0.000 0.000 0.254 116 N C -0.066 175.552 175.510 0.181 0.000 1.228 116 N CA 0.741 53.829 53.050 0.063 0.000 0.900 116 N CB -0.013 38.549 38.487 0.125 0.000 1.089 116 N HN 0.310 nan 8.380 nan 0.000 0.449 117 H N 0.386 119.507 119.070 0.085 0.000 2.626 117 H HA -0.241 4.315 4.556 -0.000 0.000 0.317 117 H C -0.484 174.900 175.328 0.093 0.000 1.140 117 H CA 0.283 56.379 56.048 0.080 0.000 1.134 117 H CB -1.505 28.288 29.762 0.051 0.000 1.486 117 H HN 0.368 nan 8.280 nan 0.000 0.417 118 F N 1.117 121.018 119.950 -0.081 0.000 2.518 118 F HA 0.158 4.686 4.527 0.000 0.000 0.359 118 F C 0.841 176.565 175.800 -0.127 0.000 1.118 118 F CA -0.560 57.377 58.000 -0.105 0.000 1.287 118 F CB 0.385 39.289 39.000 -0.160 0.000 1.132 118 F HN 0.370 nan 8.300 nan 0.000 0.587 119 N N 5.347 123.555 118.700 -0.820 0.000 2.434 119 N HA 0.016 4.756 4.740 -0.000 0.000 0.273 119 N C 0.838 175.918 175.510 -0.717 0.000 1.210 119 N CA 0.290 52.956 53.050 -0.640 0.000 0.992 119 N CB -0.053 38.118 38.487 -0.526 0.000 1.355 119 N HN 0.653 nan 8.380 nan 0.000 0.495 120 R N 1.781 122.058 120.500 -0.371 0.000 2.355 120 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 120 R C 1.026 177.224 176.300 -0.168 0.000 1.107 120 R CA 0.953 56.934 56.100 -0.200 0.000 1.021 120 R CB 0.103 30.334 30.300 -0.115 0.000 0.852 120 R HN 0.689 nan 8.270 nan 0.000 0.475 121 Q N 0.176 119.855 119.800 -0.201 0.000 2.435 121 Q HA -0.012 4.328 4.340 -0.000 0.000 0.207 121 Q C 1.506 177.434 176.000 -0.120 0.000 0.956 121 Q CA 0.636 56.359 55.803 -0.133 0.000 0.917 121 Q CB 0.196 28.861 28.738 -0.121 0.000 0.997 121 Q HN 0.389 nan 8.270 nan 0.000 0.497 122 L N -0.576 120.537 121.223 -0.184 0.000 2.599 122 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 122 L C 0.645 177.538 176.870 0.038 0.000 1.141 122 L CA -0.235 54.546 54.840 -0.099 0.000 0.877 122 L CB 0.314 42.258 42.059 -0.191 0.000 1.009 122 L HN 0.165 nan 8.230 nan 0.000 0.447 123 c N 1.441 120.064 118.600 0.038 0.000 2.874 123 c HA 0.295 4.865 4.570 -0.000 0.000 0.523 123 c C 0.840 174.951 174.090 0.035 0.000 1.234 123 c CA -0.568 55.812 56.329 0.084 0.000 1.485 123 c CB -1.991 40.560 42.510 0.068 0.000 1.916 123 c HN 0.321 nan 8.230 nan 0.000 0.630 124 K N 0.000 120.418 120.400 0.030 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.300 56.287 0.022 0.000 0.838 124 K CB 0.000 32.502 32.500 0.004 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543