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 2rbg_1_A DATA FIRST_RESID 3 DATA SEQUENCE YKNILTLISV NNDNFENYFR KIFLDVRSSG SKKTTINVFT EIQYQELVTL DATA SEQUENCE IREALLENID IGYELFLWKK NEVDIFLKNL EKSEVDGLLV YcDDENKVFX DATA SEQUENCE SKIVDNLPTA IKRNLIKDFc RKLS 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.928 175.900 0.047 0.000 1.272 3 Y CA 0.000 58.125 58.100 0.041 0.000 1.940 3 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 4 K N 0.838 121.366 120.400 0.213 0.000 2.399 4 K HA 0.209 4.535 4.320 0.010 0.000 0.196 4 K C -0.237 176.447 176.600 0.140 0.000 1.117 4 K CA 0.228 56.600 56.287 0.142 0.000 0.965 4 K CB 0.637 33.198 32.500 0.101 0.000 0.983 4 K HN 0.521 nan 8.250 nan 0.000 0.531 5 N N 1.064 119.855 118.700 0.152 0.000 2.629 5 N HA 0.159 4.905 4.740 0.010 0.000 0.277 5 N C -1.448 174.132 175.510 0.117 0.000 1.188 5 N CA -0.221 52.908 53.050 0.132 0.000 0.835 5 N CB 0.739 39.300 38.487 0.123 0.000 1.420 5 N HN -0.184 nan 8.380 nan 0.000 0.542 6 I N 2.623 123.247 120.570 0.090 0.000 2.416 6 I HA 0.213 4.389 4.170 0.010 0.000 0.288 6 I C 0.245 176.407 176.117 0.075 0.000 1.051 6 I CA -0.718 60.602 61.300 0.034 0.000 1.375 6 I CB 0.469 38.463 38.000 -0.009 0.000 1.407 6 I HN 0.481 nan 8.210 nan 0.000 0.516 7 L N 7.666 128.932 121.223 0.072 0.000 2.278 7 L HA 0.334 4.680 4.340 0.010 0.000 0.287 7 L C 0.042 176.981 176.870 0.115 0.000 1.072 7 L CA 0.569 55.488 54.840 0.132 0.000 0.819 7 L CB 0.638 42.786 42.059 0.148 0.000 1.176 7 L HN 0.561 nan 8.230 nan 0.000 0.435 8 T N 6.918 121.555 114.554 0.138 0.000 2.770 8 T HA 0.570 4.926 4.350 0.010 0.000 0.283 8 T C -0.340 174.456 174.700 0.160 0.000 0.988 8 T CA -0.304 61.870 62.100 0.125 0.000 0.957 8 T CB 0.643 69.540 68.868 0.047 0.000 0.930 8 T HN 0.433 nan 8.240 nan 0.000 0.443 9 L N 4.579 125.914 121.223 0.186 0.000 2.341 9 L HA 0.730 5.076 4.340 0.010 0.000 0.278 9 L C -0.565 176.479 176.870 0.289 0.000 1.005 9 L CA -0.986 53.992 54.840 0.229 0.000 0.818 9 L CB 1.865 44.047 42.059 0.205 0.000 1.259 9 L HN 0.564 nan 8.230 nan 0.000 0.418 10 I N 1.753 122.510 120.570 0.313 0.000 2.692 10 I HA 0.487 4.663 4.170 0.010 0.000 0.293 10 I C -1.198 175.148 176.117 0.381 0.000 1.200 10 I CA 0.052 61.539 61.300 0.312 0.000 1.036 10 I CB 2.317 40.417 38.000 0.167 0.000 1.258 10 I HN 0.587 nan 8.210 nan 0.000 0.421 11 S N 7.302 123.176 115.700 0.290 0.000 2.775 11 S HA 0.728 5.204 4.470 0.010 0.000 0.277 11 S C -1.212 173.405 174.600 0.028 0.000 1.156 11 S CA -0.397 57.972 58.200 0.282 0.000 1.081 11 S CB 0.810 64.270 63.200 0.435 0.000 1.054 11 S HN 0.705 nan 8.310 nan 0.000 0.482 12 V N 2.279 122.100 119.914 -0.155 0.000 3.181 12 V HA 0.706 4.832 4.120 0.010 0.000 0.308 12 V C -0.459 175.352 176.094 -0.471 0.000 1.214 12 V CA -1.329 60.729 62.300 -0.404 0.000 1.053 12 V CB 1.614 32.973 31.823 -0.774 0.000 1.069 12 V HN 0.681 nan 8.190 nan 0.000 0.441 13 N N 2.147 120.611 118.700 -0.393 0.000 2.444 13 N HA 0.187 4.933 4.740 0.010 0.000 0.255 13 N C 0.791 175.994 175.510 -0.511 0.000 1.255 13 N CA -0.088 52.775 53.050 -0.313 0.000 0.933 13 N CB 0.505 38.886 38.487 -0.176 0.000 1.143 13 N HN 0.793 nan 8.380 nan 0.000 0.453 14 N N 1.258 119.779 118.700 -0.297 0.000 2.137 14 N HA -0.189 4.557 4.740 0.010 0.000 0.190 14 N C 0.956 176.404 175.510 -0.103 0.000 1.017 14 N CA 1.108 54.067 53.050 -0.153 0.000 0.859 14 N CB -0.297 38.244 38.487 0.090 0.000 1.002 14 N HN 0.669 nan 8.380 nan 0.000 0.428 15 D N -0.155 120.186 120.400 -0.098 0.000 2.350 15 D HA -0.092 4.554 4.640 0.010 0.000 0.216 15 D C 0.731 177.012 176.300 -0.032 0.000 0.968 15 D CA 0.656 54.636 54.000 -0.033 0.000 0.894 15 D CB -0.303 40.485 40.800 -0.020 0.000 0.909 15 D HN 0.089 nan 8.370 nan 0.000 0.520 16 N N -0.693 117.919 118.700 -0.147 0.000 2.299 16 N HA 0.045 4.791 4.740 0.010 0.000 0.187 16 N C 1.042 176.570 175.510 0.029 0.000 1.099 16 N CA -0.167 52.845 53.050 -0.063 0.000 0.867 16 N CB -0.123 38.242 38.487 -0.204 0.000 0.974 16 N HN 0.093 nan 8.380 nan 0.000 0.477 17 F N 2.332 122.331 119.950 0.082 0.000 2.095 17 F HA -0.124 4.409 4.527 0.010 0.000 0.298 17 F C 2.294 178.220 175.800 0.209 0.000 1.104 17 F CA 1.118 59.214 58.000 0.159 0.000 1.232 17 F CB -0.528 38.488 39.000 0.027 0.000 0.987 17 F HN 0.078 nan 8.300 nan 0.000 0.475 18 E N -0.081 120.292 120.200 0.287 0.000 2.038 18 E HA -0.230 4.126 4.350 0.010 0.000 0.195 18 E C 2.028 178.739 176.600 0.184 0.000 1.000 18 E CA 1.413 57.920 56.400 0.179 0.000 0.803 18 E CB -0.317 29.441 29.700 0.096 0.000 0.750 18 E HN 0.386 nan 8.360 nan 0.000 0.448 19 N N 0.087 118.887 118.700 0.166 0.000 2.142 19 N HA -0.146 4.600 4.740 0.010 0.000 0.186 19 N C 1.752 177.282 175.510 0.033 0.000 1.023 19 N CA 1.123 54.223 53.050 0.085 0.000 0.852 19 N CB -0.390 38.137 38.487 0.067 0.000 0.998 19 N HN 0.225 nan 8.380 nan 0.000 0.424 20 Y N 0.004 120.285 120.300 -0.032 0.000 2.242 20 Y HA -0.026 4.531 4.550 0.011 0.000 0.291 20 Y C 1.965 177.685 175.900 -0.300 0.000 1.137 20 Y CA 0.703 58.689 58.100 -0.189 0.000 1.181 20 Y CB -0.507 37.862 38.460 -0.151 0.000 0.989 20 Y HN -0.045 nan 8.280 nan 0.000 0.527 21 F N -0.303 119.639 119.950 -0.015 0.000 2.365 21 F HA -0.112 4.420 4.527 0.009 0.000 0.300 21 F C 2.495 178.269 175.800 -0.044 0.000 1.090 21 F CA 1.111 59.053 58.000 -0.097 0.000 1.408 21 F CB -0.299 38.700 39.000 -0.003 0.000 1.060 21 F HN -0.090 nan 8.300 nan 0.000 0.534 22 R N 0.690 121.252 120.500 0.104 0.000 2.092 22 R HA -0.136 4.210 4.340 0.010 0.000 0.231 22 R C 2.054 178.328 176.300 -0.043 0.000 1.119 22 R CA 1.376 57.519 56.100 0.071 0.000 0.970 22 R CB -0.061 30.250 30.300 0.019 0.000 0.864 22 R HN 0.174 nan 8.270 nan 0.000 0.440 23 K N 0.254 120.528 120.400 -0.210 0.000 2.057 23 K HA -0.085 4.241 4.320 0.010 0.000 0.206 23 K C 2.125 178.553 176.600 -0.285 0.000 1.050 23 K CA 1.503 57.624 56.287 -0.276 0.000 0.935 23 K CB -0.156 32.068 32.500 -0.460 0.000 0.715 23 K HN 0.195 nan 8.250 nan 0.000 0.439 24 I N 0.430 120.659 120.570 -0.568 0.000 2.118 24 I HA -0.312 3.864 4.170 0.010 0.000 0.241 24 I C 2.010 177.884 176.117 -0.405 0.000 1.070 24 I CA 1.598 62.514 61.300 -0.641 0.000 1.327 24 I CB -0.309 37.063 38.000 -1.047 0.000 1.034 24 I HN 0.044 nan 8.210 nan 0.000 0.405 25 F N -0.080 119.800 119.950 -0.116 0.000 2.325 25 F HA -0.137 4.396 4.527 0.010 0.000 0.299 25 F C 2.145 177.933 175.800 -0.019 0.000 1.090 25 F CA 0.857 58.832 58.000 -0.042 0.000 1.392 25 F CB -0.614 38.372 39.000 -0.024 0.000 1.053 25 F HN -0.033 nan 8.300 nan 0.000 0.521 26 L N -0.072 121.215 121.223 0.106 0.000 2.017 26 L HA -0.214 4.132 4.340 0.010 0.000 0.208 26 L C 2.065 178.970 176.870 0.058 0.000 1.073 26 L CA 1.755 56.636 54.840 0.067 0.000 0.745 26 L CB -0.812 41.259 42.059 0.020 0.000 0.894 26 L HN 0.022 nan 8.230 nan 0.000 0.432 27 D N -1.162 119.263 120.400 0.043 0.000 2.123 27 D HA -0.114 4.532 4.640 0.010 0.000 0.200 27 D C 2.372 178.700 176.300 0.046 0.000 0.976 27 D CA 1.129 55.160 54.000 0.052 0.000 0.831 27 D CB -0.096 40.761 40.800 0.096 0.000 0.974 27 D HN 0.135 nan 8.370 nan 0.000 0.469 28 V N 1.321 121.259 119.914 0.040 0.000 2.295 28 V HA -0.232 3.894 4.120 0.010 0.000 0.246 28 V C 2.518 178.672 176.094 0.099 0.000 1.049 28 V CA 1.528 63.863 62.300 0.058 0.000 1.024 28 V CB -0.358 31.503 31.823 0.064 0.000 0.648 28 V HN 0.117 nan 8.190 nan 0.000 0.447 29 R N -0.099 120.474 120.500 0.121 0.000 2.091 29 R HA -0.140 4.206 4.340 0.010 0.000 0.238 29 R C 2.520 178.873 176.300 0.089 0.000 1.136 29 R CA 1.759 57.926 56.100 0.111 0.000 0.959 29 R CB -0.505 29.859 30.300 0.106 0.000 0.856 29 R HN 0.428 nan 8.270 nan 0.000 0.437 30 S N 0.407 116.153 115.700 0.078 0.000 2.447 30 S HA -0.107 4.369 4.470 0.010 0.000 0.233 30 S C 1.943 176.598 174.600 0.090 0.000 1.006 30 S CA 1.362 59.605 58.200 0.072 0.000 0.957 30 S CB -0.063 63.172 63.200 0.059 0.000 0.773 30 S HN 0.484 nan 8.310 nan 0.000 0.507 31 S N 0.629 116.387 115.700 0.096 0.000 2.474 31 S HA 0.162 4.638 4.470 0.010 0.000 0.235 31 S C 1.716 176.444 174.600 0.213 0.000 0.997 31 S CA 1.143 59.430 58.200 0.145 0.000 0.949 31 S CB -0.399 62.835 63.200 0.056 0.000 0.766 31 S HN 0.758 nan 8.310 nan 0.000 0.517 32 G N 0.348 109.236 108.800 0.148 0.000 2.213 32 G HA2 -0.259 3.707 3.960 0.010 0.000 0.236 32 G HA3 -0.259 3.707 3.960 0.010 0.000 0.236 32 G C 0.211 175.192 174.900 0.135 0.000 0.991 32 G CA 0.291 45.469 45.100 0.131 0.000 0.629 32 G HN 0.954 nan 8.290 nan 0.000 0.517 33 S N 0.116 115.912 115.700 0.160 0.000 2.601 33 S HA 0.600 5.076 4.470 0.010 0.000 0.271 33 S C 1.125 175.802 174.600 0.129 0.000 1.305 33 S CA 0.108 58.399 58.200 0.151 0.000 1.022 33 S CB 0.827 64.124 63.200 0.161 0.000 0.940 33 S HN 0.201 nan 8.310 nan 0.000 0.525 34 K N 2.416 122.888 120.400 0.121 0.000 2.387 34 K HA 0.328 4.654 4.320 0.010 0.000 0.203 34 K C -0.442 176.240 176.600 0.137 0.000 1.030 34 K CA 0.203 56.561 56.287 0.119 0.000 1.099 34 K CB 0.327 32.883 32.500 0.092 0.000 0.863 34 K HN 0.491 nan 8.250 nan 0.000 0.529 35 K N 0.025 120.511 120.400 0.143 0.000 2.469 35 K HA 0.445 4.772 4.320 0.010 0.000 0.254 35 K C -0.943 175.755 176.600 0.162 0.000 0.939 35 K CA -0.572 55.809 56.287 0.156 0.000 0.812 35 K CB 2.518 35.095 32.500 0.128 0.000 1.301 35 K HN -0.163 nan 8.250 nan 0.000 0.433 36 T N -0.097 114.573 114.554 0.192 0.000 3.012 36 T HA 0.241 4.597 4.350 0.010 0.000 0.330 36 T C -1.685 173.146 174.700 0.220 0.000 1.321 36 T CA -0.440 61.762 62.100 0.170 0.000 1.067 36 T CB 1.725 70.659 68.868 0.111 0.000 1.235 36 T HN 0.488 nan 8.240 nan 0.000 0.479 37 T N 5.049 119.735 114.554 0.221 0.000 2.788 37 T HA 0.613 4.969 4.350 0.010 0.000 0.296 37 T C -0.245 174.631 174.700 0.294 0.000 1.009 37 T CA -0.593 61.690 62.100 0.305 0.000 0.949 37 T CB -0.429 68.648 68.868 0.349 0.000 0.946 37 T HN 0.516 nan 8.240 nan 0.000 0.453 38 I N 5.749 126.485 120.570 0.276 0.000 2.342 38 I HA 0.372 4.548 4.170 0.010 0.000 0.291 38 I C 0.417 176.685 176.117 0.253 0.000 1.010 38 I CA -0.672 60.742 61.300 0.191 0.000 1.308 38 I CB 0.862 38.919 38.000 0.095 0.000 1.400 38 I HN 0.512 nan 8.210 nan 0.000 0.488 39 N N 6.367 125.179 118.700 0.187 0.000 2.443 39 N HA 0.357 5.103 4.740 0.010 0.000 0.269 39 N C -1.064 174.343 175.510 -0.171 0.000 0.985 39 N CA -0.357 52.746 53.050 0.087 0.000 0.921 39 N CB 2.660 41.184 38.487 0.062 0.000 1.195 39 N HN 0.200 nan 8.380 nan 0.000 0.492 40 V N 3.171 122.969 119.914 -0.194 0.000 2.370 40 V HA 0.426 4.552 4.120 0.010 0.000 0.283 40 V C -0.458 175.502 176.094 -0.223 0.000 1.023 40 V CA -0.648 61.594 62.300 -0.097 0.000 0.857 40 V CB 0.409 32.262 31.823 0.049 0.000 0.985 40 V HN 0.416 nan 8.190 nan 0.000 0.443 41 F N 3.392 123.523 119.950 0.302 0.000 2.335 41 F HA 0.644 5.177 4.527 0.009 0.000 0.365 41 F C 0.589 176.526 175.800 0.228 0.000 1.122 41 F CA -0.026 58.168 58.000 0.323 0.000 1.151 41 F CB 1.386 40.667 39.000 0.468 0.000 1.282 41 F HN 0.544 nan 8.300 nan 0.000 0.513 42 T N 0.697 115.416 114.554 0.274 0.000 2.792 42 T HA 0.289 4.645 4.350 0.010 0.000 0.303 42 T C 0.274 175.059 174.700 0.142 0.000 1.310 42 T CA -0.538 61.693 62.100 0.218 0.000 1.007 42 T CB 1.567 70.635 68.868 0.335 0.000 1.335 42 T HN 0.404 nan 8.240 nan 0.000 0.504 43 E N 1.029 121.295 120.200 0.109 0.000 2.481 43 E HA 0.287 4.643 4.350 0.010 0.000 0.198 43 E C 0.690 177.328 176.600 0.063 0.000 1.027 43 E CA -0.138 56.306 56.400 0.074 0.000 0.900 43 E CB 0.360 30.089 29.700 0.048 0.000 0.993 43 E HN 0.577 nan 8.360 nan 0.000 0.482 44 I N 1.774 122.391 120.570 0.079 0.000 2.882 44 I HA -0.057 4.119 4.170 0.010 0.000 0.286 44 I C 0.480 176.594 176.117 -0.004 0.000 1.139 44 I CA -0.221 61.104 61.300 0.042 0.000 1.379 44 I CB 0.656 38.695 38.000 0.065 0.000 1.410 44 I HN -0.164 nan 8.210 nan 0.000 0.594 45 Q N 4.192 123.981 119.800 -0.018 0.000 2.260 45 Q HA 0.031 4.378 4.340 0.010 0.000 0.242 45 Q C 0.308 176.284 176.000 -0.039 0.000 0.932 45 Q CA -0.153 55.645 55.803 -0.010 0.000 0.891 45 Q CB 0.957 29.697 28.738 0.004 0.000 1.222 45 Q HN 0.651 nan 8.270 nan 0.000 0.453 46 Y N 2.124 122.349 120.300 -0.127 0.000 2.040 46 Y HA -0.367 4.190 4.550 0.012 0.000 0.275 46 Y C 1.994 177.802 175.900 -0.152 0.000 1.171 46 Y CA 2.343 60.350 58.100 -0.156 0.000 1.123 46 Y CB 0.282 38.659 38.460 -0.138 0.000 0.963 46 Y HN 0.555 nan 8.280 nan 0.000 0.493 47 Q N 0.155 119.978 119.800 0.038 0.000 2.135 47 Q HA -0.260 4.086 4.340 0.010 0.000 0.204 47 Q C 2.247 178.165 176.000 -0.136 0.000 0.981 47 Q CA 2.022 57.801 55.803 -0.041 0.000 0.856 47 Q CB -0.547 28.202 28.738 0.018 0.000 0.902 47 Q HN 0.741 nan 8.270 nan 0.000 0.425 48 E N 0.111 120.235 120.200 -0.126 0.000 2.072 48 E HA -0.165 4.191 4.350 0.010 0.000 0.191 48 E C 1.968 178.433 176.600 -0.225 0.000 0.985 48 E CA 0.554 56.875 56.400 -0.132 0.000 0.801 48 E CB -0.044 29.607 29.700 -0.082 0.000 0.750 48 E HN 0.194 nan 8.360 nan 0.000 0.452 49 L N 0.536 121.551 121.223 -0.345 0.000 1.994 49 L HA -0.141 4.206 4.340 0.010 0.000 0.208 49 L C 2.270 178.807 176.870 -0.555 0.000 1.071 49 L CA 1.501 56.010 54.840 -0.552 0.000 0.745 49 L CB -0.609 41.017 42.059 -0.722 0.000 0.892 49 L HN 0.071 nan 8.230 nan 0.000 0.431 50 V N -0.459 119.121 119.914 -0.555 0.000 2.469 50 V HA -0.320 3.806 4.120 0.010 0.000 0.251 50 V C 2.463 178.376 176.094 -0.303 0.000 1.064 50 V CA 2.179 64.199 62.300 -0.466 0.000 1.066 50 V CB -1.312 30.257 31.823 -0.423 0.000 0.667 50 V HN 0.581 nan 8.190 nan 0.000 0.461 51 T N 0.191 114.601 114.554 -0.241 0.000 2.777 51 T HA -0.055 4.301 4.350 0.010 0.000 0.266 51 T C 1.878 176.483 174.700 -0.157 0.000 1.040 51 T CA 1.342 63.346 62.100 -0.159 0.000 1.141 51 T CB -0.232 68.567 68.868 -0.115 0.000 0.868 51 T HN 0.316 nan 8.240 nan 0.000 0.444 52 L N 1.035 122.146 121.223 -0.187 0.000 2.083 52 L HA 0.051 4.397 4.340 0.010 0.000 0.209 52 L C 2.162 178.930 176.870 -0.169 0.000 1.083 52 L CA 1.192 55.947 54.840 -0.141 0.000 0.752 52 L CB -0.479 41.515 42.059 -0.108 0.000 0.899 52 L HN 0.401 nan 8.230 nan 0.000 0.433 53 I N -3.631 116.755 120.570 -0.306 0.000 3.855 53 I HA 0.064 4.240 4.170 0.010 0.000 0.327 53 I C 2.222 178.203 176.117 -0.227 0.000 1.359 53 I CA -0.013 61.095 61.300 -0.320 0.000 1.142 53 I CB -0.252 37.315 38.000 -0.721 0.000 1.041 53 I HN 0.119 nan 8.210 nan 0.000 0.403 54 R N 1.958 122.349 120.500 -0.181 0.000 2.113 54 R HA -0.279 4.067 4.340 0.010 0.000 0.244 54 R C 2.105 178.343 176.300 -0.103 0.000 1.142 54 R CA 2.525 58.546 56.100 -0.132 0.000 0.953 54 R CB -0.155 30.084 30.300 -0.102 0.000 0.860 54 R HN 0.475 nan 8.270 nan 0.000 0.438 55 E N 0.221 120.371 120.200 -0.082 0.000 2.077 55 E HA -0.138 4.218 4.350 0.010 0.000 0.193 55 E C 1.689 178.244 176.600 -0.075 0.000 0.989 55 E CA 1.800 58.162 56.400 -0.064 0.000 0.800 55 E CB -0.284 29.391 29.700 -0.041 0.000 0.746 55 E HN 0.465 nan 8.360 nan 0.000 0.452 56 A N 0.444 123.231 122.820 -0.054 0.000 1.902 56 A HA -0.120 4.206 4.320 0.010 0.000 0.217 56 A C 2.334 179.780 177.584 -0.230 0.000 1.181 56 A CA 1.467 53.486 52.037 -0.029 0.000 0.623 56 A CB -0.719 18.392 19.000 0.187 0.000 0.818 56 A HN 0.340 nan 8.150 nan 0.000 0.443 57 L N -1.123 119.983 121.223 -0.195 0.000 2.046 57 L HA -0.157 4.189 4.340 0.010 0.000 0.208 57 L C 2.570 179.312 176.870 -0.212 0.000 1.077 57 L CA 1.178 55.868 54.840 -0.250 0.000 0.747 57 L CB -0.616 41.375 42.059 -0.113 0.000 0.896 57 L HN 0.464 nan 8.230 nan 0.000 0.432 58 L N 0.119 121.255 121.223 -0.144 0.000 2.056 58 L HA -0.179 4.167 4.340 0.010 0.000 0.207 58 L C 2.349 179.142 176.870 -0.129 0.000 1.078 58 L CA 1.755 56.531 54.840 -0.107 0.000 0.749 58 L CB -0.501 41.512 42.059 -0.076 0.000 0.901 58 L HN 0.186 nan 8.230 nan 0.000 0.433 59 E N -0.471 119.637 120.200 -0.153 0.000 2.265 59 E HA -0.115 4.241 4.350 0.010 0.000 0.196 59 E C 0.350 176.835 176.600 -0.192 0.000 0.996 59 E CA 0.858 57.174 56.400 -0.140 0.000 0.832 59 E CB -0.062 29.571 29.700 -0.112 0.000 0.756 59 E HN 0.579 nan 8.360 nan 0.000 0.491 60 N N 0.650 119.144 118.700 -0.342 0.000 2.541 60 N HA 0.058 4.805 4.740 0.010 0.000 0.297 60 N C 0.703 176.051 175.510 -0.270 0.000 1.503 60 N CA 0.009 52.817 53.050 -0.403 0.000 0.919 60 N CB 0.776 38.695 38.487 -0.947 0.000 1.305 60 N HN 0.079 nan 8.380 nan 0.000 0.501 61 I N 1.192 121.674 120.570 -0.146 0.000 2.335 61 I HA -0.235 3.941 4.170 0.010 0.000 0.251 61 I C 1.244 177.352 176.117 -0.016 0.000 1.129 61 I CA 1.694 62.959 61.300 -0.059 0.000 1.402 61 I CB 0.167 38.140 38.000 -0.045 0.000 1.069 61 I HN 0.013 nan 8.210 nan 0.000 0.424 62 D N 0.425 120.815 120.400 -0.017 0.000 2.219 62 D HA -0.005 4.641 4.640 0.010 0.000 0.205 62 D C 0.803 177.136 176.300 0.054 0.000 0.970 62 D CA 0.664 54.674 54.000 0.016 0.000 0.851 62 D CB -0.119 40.691 40.800 0.015 0.000 0.943 62 D HN 0.203 nan 8.370 nan 0.000 0.488 63 I N 1.423 122.040 120.570 0.078 0.000 2.471 63 I HA 0.185 4.361 4.170 0.010 0.000 0.286 63 I C 1.272 177.525 176.117 0.227 0.000 1.079 63 I CA -0.263 61.143 61.300 0.178 0.000 1.398 63 I CB 0.597 38.774 38.000 0.295 0.000 1.403 63 I HN -0.208 nan 8.210 nan 0.000 0.530 64 G N 6.907 115.819 108.800 0.187 0.000 2.372 64 G HA2 0.438 4.404 3.960 0.010 0.000 0.283 64 G HA3 0.438 4.404 3.960 0.010 0.000 0.283 64 G C -1.041 173.999 174.900 0.233 0.000 1.177 64 G CA -0.137 45.041 45.100 0.131 0.000 0.842 64 G HN 0.645 nan 8.290 nan 0.000 0.503 65 Y N -1.037 119.338 120.300 0.124 0.000 2.597 65 Y HA 0.753 5.309 4.550 0.010 0.000 0.340 65 Y C -0.743 175.204 175.900 0.077 0.000 1.097 65 Y CA -1.555 56.626 58.100 0.135 0.000 1.037 65 Y CB 1.322 39.910 38.460 0.214 0.000 1.305 65 Y HN 0.481 nan 8.280 nan 0.000 0.463 66 E N 1.993 122.329 120.200 0.227 0.000 2.266 66 E HA 0.561 4.917 4.350 0.010 0.000 0.268 66 E C -2.039 174.629 176.600 0.112 0.000 0.879 66 E CA -1.180 55.227 56.400 0.013 0.000 0.762 66 E CB 3.089 32.811 29.700 0.037 0.000 1.199 66 E HN 0.630 nan 8.360 nan 0.000 0.422 67 L N 3.206 124.352 121.223 -0.129 0.000 2.356 67 L HA 0.538 4.884 4.340 0.010 0.000 0.277 67 L C -1.894 174.725 176.870 -0.418 0.000 0.996 67 L CA -0.352 54.464 54.840 -0.041 0.000 0.822 67 L CB 0.693 42.881 42.059 0.214 0.000 1.256 67 L HN 0.398 nan 8.230 nan 0.000 0.413 68 F N 5.525 125.485 119.950 0.017 0.000 2.518 68 F HA 0.615 5.148 4.527 0.010 0.000 0.323 68 F C -0.736 174.753 175.800 -0.518 0.000 1.129 68 F CA -0.654 57.180 58.000 -0.276 0.000 0.920 68 F CB 1.792 40.669 39.000 -0.204 0.000 1.160 68 F HN 0.163 nan 8.300 nan 0.000 0.440 69 L N 2.882 123.825 121.223 -0.467 0.000 2.317 69 L HA 0.530 4.876 4.340 0.010 0.000 0.281 69 L C -1.365 175.131 176.870 -0.623 0.000 1.024 69 L CA -0.791 53.801 54.840 -0.414 0.000 0.810 69 L CB 1.108 43.072 42.059 -0.159 0.000 1.240 69 L HN 0.528 nan 8.230 nan 0.000 0.427 70 W N 2.600 123.876 121.300 -0.040 0.000 2.839 70 W HA 0.578 5.241 4.660 0.005 0.000 0.334 70 W C -0.215 176.399 176.519 0.158 0.000 1.064 70 W CA -0.846 56.540 57.345 0.067 0.000 1.236 70 W CB 1.340 30.844 29.460 0.073 0.000 1.405 70 W HN 0.252 nan 8.180 nan 0.000 0.478 71 K N 2.101 122.735 120.400 0.390 0.000 2.202 71 K HA 0.159 4.485 4.320 0.010 0.000 0.264 71 K C 1.014 177.807 176.600 0.321 0.000 1.010 71 K CA -0.456 55.989 56.287 0.264 0.000 0.940 71 K CB 1.023 33.632 32.500 0.181 0.000 0.983 71 K HN 0.461 nan 8.250 nan 0.000 0.475 72 K N 1.212 121.711 120.400 0.164 0.000 2.218 72 K HA -0.228 4.098 4.320 0.010 0.000 0.205 72 K C 1.290 178.005 176.600 0.192 0.000 1.046 72 K CA 2.089 58.429 56.287 0.088 0.000 0.933 72 K CB -0.251 32.050 32.500 -0.332 0.000 0.728 72 K HN 0.573 nan 8.250 nan 0.000 0.454 73 N N 0.423 119.217 118.700 0.156 0.000 2.461 73 N HA -0.097 4.649 4.740 0.010 0.000 0.188 73 N C 0.529 176.144 175.510 0.176 0.000 1.134 73 N CA 0.589 53.724 53.050 0.142 0.000 0.878 73 N CB 0.204 38.752 38.487 0.102 0.000 0.972 73 N HN 0.238 nan 8.380 nan 0.000 0.456 74 E N -0.244 120.111 120.200 0.258 0.000 2.501 74 E HA 0.120 4.476 4.350 0.010 0.000 0.200 74 E C 0.796 177.507 176.600 0.185 0.000 1.016 74 E CA -0.172 56.391 56.400 0.273 0.000 0.921 74 E CB 0.484 30.465 29.700 0.469 0.000 1.034 74 E HN 0.152 nan 8.360 nan 0.000 0.468 75 V N 2.605 122.653 119.914 0.223 0.000 2.469 75 V HA -0.294 3.832 4.120 0.010 0.000 0.251 75 V C 2.142 178.267 176.094 0.053 0.000 1.064 75 V CA 2.225 64.632 62.300 0.179 0.000 1.066 75 V CB -0.623 31.281 31.823 0.135 0.000 0.667 75 V HN 0.446 nan 8.190 nan 0.000 0.461 76 D N 0.396 120.808 120.400 0.020 0.000 2.178 76 D HA -0.187 4.460 4.640 0.010 0.000 0.201 76 D C 1.878 178.110 176.300 -0.113 0.000 0.980 76 D CA 1.399 55.377 54.000 -0.036 0.000 0.842 76 D CB -0.464 40.331 40.800 -0.008 0.000 0.948 76 D HN 0.473 nan 8.370 nan 0.000 0.472 77 I N -0.353 120.132 120.570 -0.141 0.000 2.286 77 I HA -0.142 4.034 4.170 0.010 0.000 0.245 77 I C 2.322 178.151 176.117 -0.479 0.000 1.104 77 I CA 0.739 61.912 61.300 -0.212 0.000 1.397 77 I CB -0.372 37.589 38.000 -0.066 0.000 1.072 77 I HN -0.108 nan 8.210 nan 0.000 0.417 78 F N 2.122 121.491 119.950 -0.969 0.000 2.069 78 F HA -0.230 4.303 4.527 0.009 0.000 0.298 78 F C 2.138 177.694 175.800 -0.407 0.000 1.113 78 F CA 1.744 59.135 58.000 -1.015 0.000 1.214 78 F CB -0.547 37.821 39.000 -1.053 0.000 0.978 78 F HN -0.118 nan 8.300 nan 0.000 0.474 79 L N 0.076 120.884 121.223 -0.691 0.000 2.083 79 L HA -0.200 4.146 4.340 0.010 0.000 0.209 79 L C 2.508 179.115 176.870 -0.439 0.000 1.083 79 L CA 1.662 56.116 54.840 -0.644 0.000 0.752 79 L CB -0.726 41.164 42.059 -0.282 0.000 0.899 79 L HN 0.141 nan 8.230 nan 0.000 0.433 80 K N 0.604 120.817 120.400 -0.313 0.000 2.025 80 K HA -0.130 4.196 4.320 0.010 0.000 0.207 80 K C 1.803 178.276 176.600 -0.213 0.000 1.049 80 K CA 1.466 57.628 56.287 -0.207 0.000 0.933 80 K CB -0.197 32.221 32.500 -0.136 0.000 0.714 80 K HN 0.123 nan 8.250 nan 0.000 0.438 81 N N 0.632 119.184 118.700 -0.247 0.000 2.223 81 N HA -0.141 4.605 4.740 0.010 0.000 0.185 81 N C 1.408 176.785 175.510 -0.221 0.000 1.016 81 N CA 0.876 53.810 53.050 -0.192 0.000 0.863 81 N CB -0.326 38.064 38.487 -0.162 0.000 0.983 81 N HN 0.152 nan 8.380 nan 0.000 0.429 82 L N 1.815 122.820 121.223 -0.364 0.000 2.187 82 L HA -0.121 4.225 4.340 0.010 0.000 0.213 82 L C 1.605 178.366 176.870 -0.182 0.000 1.100 82 L CA 1.567 56.212 54.840 -0.323 0.000 0.765 82 L CB -0.482 41.256 42.059 -0.535 0.000 0.904 82 L HN 0.185 nan 8.230 nan 0.000 0.437 83 E N -0.587 119.513 120.200 -0.167 0.000 2.209 83 E HA -0.233 4.123 4.350 0.010 0.000 0.196 83 E C 1.590 178.150 176.600 -0.067 0.000 0.993 83 E CA 1.193 57.531 56.400 -0.104 0.000 0.819 83 E CB -0.056 29.588 29.700 -0.094 0.000 0.745 83 E HN 0.548 nan 8.360 nan 0.000 0.477 84 K N 0.249 120.610 120.400 -0.065 0.000 2.358 84 K HA 0.126 4.452 4.320 0.010 0.000 0.197 84 K C 0.444 177.037 176.600 -0.013 0.000 1.025 84 K CA -0.153 56.115 56.287 -0.032 0.000 1.104 84 K CB 0.884 33.369 32.500 -0.026 0.000 0.855 84 K HN -0.160 nan 8.250 nan 0.000 0.531 85 S N 1.892 117.579 115.700 -0.021 0.000 2.489 85 S HA 0.067 4.543 4.470 0.010 0.000 0.277 85 S C -0.498 174.121 174.600 0.032 0.000 1.230 85 S CA -0.569 57.642 58.200 0.018 0.000 1.053 85 S CB 0.839 64.052 63.200 0.022 0.000 0.955 85 S HN 0.109 nan 8.310 nan 0.000 0.488 86 E N 4.562 124.793 120.200 0.052 0.000 1.893 86 E HA 0.358 4.714 4.350 0.010 0.000 0.269 86 E C -0.497 176.150 176.600 0.078 0.000 1.129 86 E CA -0.623 55.810 56.400 0.056 0.000 0.904 86 E CB 0.008 29.740 29.700 0.055 0.000 1.077 86 E HN 0.443 nan 8.360 nan 0.000 0.407 87 V N 1.543 121.503 119.914 0.077 0.000 2.864 87 V HA 0.676 4.802 4.120 0.010 0.000 0.314 87 V C -0.108 176.047 176.094 0.103 0.000 1.073 87 V CA -0.550 61.807 62.300 0.096 0.000 0.956 87 V CB 2.167 34.047 31.823 0.096 0.000 1.023 87 V HN 0.515 nan 8.190 nan 0.000 0.435 88 D N 0.781 121.264 120.400 0.139 0.000 2.510 88 D HA 0.388 5.034 4.640 0.010 0.000 0.234 88 D C 0.607 177.063 176.300 0.260 0.000 1.178 88 D CA 0.726 54.852 54.000 0.210 0.000 0.816 88 D CB 0.708 41.665 40.800 0.262 0.000 1.143 88 D HN 1.034 nan 8.370 nan 0.000 0.526 89 G N -0.016 108.804 108.800 0.033 0.000 2.605 89 G HA2 0.625 4.591 3.960 0.010 0.000 0.296 89 G HA3 0.625 4.591 3.960 0.010 0.000 0.296 89 G C -1.992 172.809 174.900 -0.166 0.000 1.304 89 G CA -0.918 43.985 45.100 -0.327 0.000 0.941 89 G HN 0.126 nan 8.290 nan 0.000 0.475 90 L N 0.164 121.279 121.223 -0.181 0.000 2.410 90 L HA 0.786 5.132 4.340 0.010 0.000 0.270 90 L C -1.280 175.522 176.870 -0.113 0.000 0.983 90 L CA -0.705 54.084 54.840 -0.086 0.000 0.822 90 L CB 1.848 43.882 42.059 -0.040 0.000 1.285 90 L HN 0.441 nan 8.230 nan 0.000 0.409 91 L N 5.523 126.699 121.223 -0.078 0.000 2.385 91 L HA 0.752 5.098 4.340 0.010 0.000 0.273 91 L C -1.159 175.592 176.870 -0.198 0.000 0.990 91 L CA -0.881 53.868 54.840 -0.152 0.000 0.821 91 L CB 2.218 44.274 42.059 -0.005 0.000 1.279 91 L HN 0.340 nan 8.230 nan 0.000 0.412 92 V N 3.024 122.675 119.914 -0.438 0.000 2.588 92 V HA 0.527 4.653 4.120 0.010 0.000 0.304 92 V C -1.284 174.502 176.094 -0.513 0.000 1.042 92 V CA -0.648 61.471 62.300 -0.302 0.000 0.877 92 V CB 1.867 33.597 31.823 -0.155 0.000 0.996 92 V HN 0.463 nan 8.190 nan 0.000 0.425 93 Y N 3.182 123.564 120.300 0.138 0.000 2.457 93 Y HA 0.772 5.328 4.550 0.010 0.000 0.343 93 Y C 0.102 176.127 175.900 0.210 0.000 0.994 93 Y CA -0.766 57.497 58.100 0.271 0.000 1.031 93 Y CB 2.151 40.809 38.460 0.329 0.000 1.246 93 Y HN 0.939 nan 8.280 nan 0.000 0.449 94 c N -0.190 118.660 118.600 0.417 0.000 3.306 94 c HA 0.833 5.409 4.570 0.010 0.000 0.335 94 c C -1.688 172.511 174.090 0.183 0.000 1.382 94 c CA -0.814 55.616 56.329 0.168 0.000 1.254 94 c CB 1.405 43.985 42.510 0.117 0.000 1.555 94 c HN 0.890 nan 8.230 nan 0.000 0.463 95 D N 0.034 120.453 120.400 0.033 0.000 2.467 95 D HA 0.412 5.058 4.640 0.010 0.000 0.245 95 D C 0.442 176.768 176.300 0.044 0.000 1.038 95 D CA -0.494 53.553 54.000 0.078 0.000 1.038 95 D CB 0.427 41.223 40.800 -0.006 0.000 1.278 95 D HN 0.541 nan 8.370 nan 0.000 0.564 96 D N -0.324 120.099 120.400 0.039 0.000 2.133 96 D HA -0.165 4.481 4.640 0.010 0.000 0.195 96 D C 1.306 177.613 176.300 0.013 0.000 0.997 96 D CA 1.367 55.378 54.000 0.018 0.000 0.840 96 D CB 0.032 40.841 40.800 0.014 0.000 0.947 96 D HN 0.452 nan 8.370 nan 0.000 0.452 97 E N 0.353 120.555 120.200 0.004 0.000 2.265 97 E HA -0.051 4.305 4.350 0.010 0.000 0.196 97 E C 1.051 177.656 176.600 0.009 0.000 0.996 97 E CA 0.612 57.010 56.400 -0.004 0.000 0.832 97 E CB -0.063 29.624 29.700 -0.023 0.000 0.756 97 E HN 0.301 nan 8.360 nan 0.000 0.491 98 N N -0.526 118.191 118.700 0.029 0.000 2.197 98 N HA 0.038 4.784 4.740 0.010 0.000 0.228 98 N C 0.952 176.532 175.510 0.117 0.000 1.212 98 N CA -0.023 53.081 53.050 0.090 0.000 0.883 98 N CB 0.606 39.154 38.487 0.102 0.000 1.107 98 N HN 0.066 nan 8.380 nan 0.000 0.519 99 K N 1.159 121.595 120.400 0.061 0.000 2.057 99 K HA -0.021 4.305 4.320 0.010 0.000 0.207 99 K C 1.617 178.232 176.600 0.024 0.000 1.049 99 K CA 1.066 57.373 56.287 0.032 0.000 0.931 99 K CB 0.182 32.687 32.500 0.007 0.000 0.714 99 K HN -0.163 nan 8.250 nan 0.000 0.440 100 V N 1.383 121.322 119.914 0.043 0.000 2.343 100 V HA -0.176 3.950 4.120 0.010 0.000 0.247 100 V C 1.615 177.740 176.094 0.052 0.000 1.051 100 V CA 1.251 63.571 62.300 0.035 0.000 1.036 100 V CB -0.650 31.199 31.823 0.043 0.000 0.654 100 V HN 0.279 nan 8.190 nan 0.000 0.451 104 K N 1.985 122.272 120.400 -0.189 0.000 2.057 104 K HA 0.133 4.460 4.320 0.010 0.000 0.206 104 K C 1.821 178.284 176.600 -0.229 0.000 1.050 104 K CA 1.488 57.667 56.287 -0.179 0.000 0.935 104 K CB -0.230 32.174 32.500 -0.160 0.000 0.715 104 K HN 0.371 nan 8.250 nan 0.000 0.439 105 I N 0.798 121.139 120.570 -0.381 0.000 2.179 105 I HA -0.280 3.896 4.170 0.010 0.000 0.242 105 I C 2.189 178.197 176.117 -0.182 0.000 1.088 105 I CA 1.010 62.094 61.300 -0.360 0.000 1.357 105 I CB -0.243 37.373 38.000 -0.640 0.000 1.051 105 I HN 0.006 nan 8.210 nan 0.000 0.409 106 V N 0.833 120.645 119.914 -0.171 0.000 2.332 106 V HA -0.304 3.822 4.120 0.010 0.000 0.248 106 V C 2.025 178.075 176.094 -0.072 0.000 1.055 106 V CA 1.982 64.226 62.300 -0.092 0.000 1.038 106 V CB -0.730 31.039 31.823 -0.090 0.000 0.651 106 V HN 0.422 nan 8.190 nan 0.000 0.450 107 D N 0.347 120.696 120.400 -0.086 0.000 2.218 107 D HA -0.131 4.515 4.640 0.010 0.000 0.204 107 D C 1.607 177.872 176.300 -0.058 0.000 0.976 107 D CA 1.253 55.214 54.000 -0.065 0.000 0.853 107 D CB -0.339 40.421 40.800 -0.067 0.000 0.939 107 D HN 0.500 nan 8.370 nan 0.000 0.481 108 N N -0.443 118.217 118.700 -0.067 0.000 2.270 108 N HA 0.129 4.875 4.740 0.010 0.000 0.198 108 N C 0.153 175.635 175.510 -0.047 0.000 1.117 108 N CA -0.038 52.978 53.050 -0.057 0.000 0.845 108 N CB 0.499 38.946 38.487 -0.067 0.000 0.980 108 N HN 0.117 nan 8.380 nan 0.000 0.486 109 L N 0.957 122.160 121.223 -0.032 0.000 2.453 109 L HA 0.317 4.663 4.340 0.010 0.000 0.261 109 L C -1.860 174.992 176.870 -0.029 0.000 1.179 109 L CA -1.835 52.993 54.840 -0.019 0.000 0.813 109 L CB 0.225 42.291 42.059 0.012 0.000 1.110 109 L HN -0.150 nan 8.230 nan 0.000 0.466 110 P HA 0.006 nan 4.420 nan 0.000 0.267 110 P C 0.499 177.790 177.300 -0.015 0.000 1.200 110 P CA 0.044 63.127 63.100 -0.029 0.000 0.772 110 P CB 0.538 32.219 31.700 -0.031 0.000 0.855 111 T N 1.890 116.435 114.554 -0.014 0.000 2.665 111 T HA -0.258 4.098 4.350 0.010 0.000 0.268 111 T C 1.765 176.466 174.700 0.002 0.000 1.035 111 T CA 2.139 64.235 62.100 -0.007 0.000 1.151 111 T CB -0.753 68.111 68.868 -0.008 0.000 0.862 111 T HN 0.489 nan 8.240 nan 0.000 0.438 112 A N 0.766 123.589 122.820 0.006 0.000 1.978 112 A HA -0.042 4.284 4.320 0.010 0.000 0.220 112 A C 2.291 179.893 177.584 0.030 0.000 1.170 112 A CA 1.251 53.299 52.037 0.019 0.000 0.636 112 A CB -0.742 18.270 19.000 0.019 0.000 0.810 112 A HN 0.571 nan 8.150 nan 0.000 0.448 113 I N -0.934 119.649 120.570 0.022 0.000 2.277 113 I HA -0.200 3.976 4.170 0.010 0.000 0.243 113 I C 2.328 178.457 176.117 0.020 0.000 1.094 113 I CA 1.272 62.589 61.300 0.028 0.000 1.393 113 I CB -0.310 37.706 38.000 0.026 0.000 1.078 113 I HN 0.259 nan 8.210 nan 0.000 0.417 114 K N 0.786 121.191 120.400 0.009 0.000 2.209 114 K HA -0.106 4.220 4.320 0.010 0.000 0.204 114 K C 2.053 178.655 176.600 0.004 0.000 1.048 114 K CA 0.993 57.279 56.287 -0.001 0.000 0.940 114 K CB -0.110 32.385 32.500 -0.010 0.000 0.729 114 K HN 0.319 nan 8.250 nan 0.000 0.451 115 R N 0.493 121.003 120.500 0.016 0.000 2.280 115 R HA -0.020 4.326 4.340 0.010 0.000 0.207 115 R C 0.343 176.671 176.300 0.047 0.000 1.043 115 R CA 0.706 56.821 56.100 0.025 0.000 1.006 115 R CB -0.138 30.178 30.300 0.026 0.000 0.885 115 R HN 0.172 nan 8.270 nan 0.000 0.467 116 N N 0.713 119.446 118.700 0.055 0.000 2.458 116 N HA 0.069 4.815 4.740 0.010 0.000 0.274 116 N C -1.051 174.458 175.510 -0.002 0.000 1.242 116 N CA -0.229 52.875 53.050 0.090 0.000 0.904 116 N CB 0.580 39.175 38.487 0.179 0.000 1.206 116 N HN -0.032 nan 8.380 nan 0.000 0.510 117 L N 1.049 122.264 121.223 -0.013 0.000 2.433 117 L HA 0.232 4.578 4.340 0.010 0.000 0.275 117 L C 0.690 177.524 176.870 -0.060 0.000 1.128 117 L CA 0.602 55.411 54.840 -0.052 0.000 0.875 117 L CB 0.120 42.153 42.059 -0.043 0.000 1.171 117 L HN 0.276 nan 8.230 nan 0.000 0.463 118 I N 2.809 123.311 120.570 -0.112 0.000 2.494 118 I HA 0.095 4.271 4.170 0.010 0.000 0.250 118 I C 0.391 176.468 176.117 -0.068 0.000 1.112 118 I CA 0.420 61.662 61.300 -0.096 0.000 1.438 118 I CB -0.077 37.821 38.000 -0.170 0.000 1.111 118 I HN 0.573 nan 8.210 nan 0.000 0.431 119 K N 0.783 121.119 120.400 -0.106 0.000 2.543 119 K HA 0.249 4.575 4.320 0.010 0.000 0.255 119 K C -1.813 174.668 176.600 -0.199 0.000 0.934 119 K CA -0.483 55.740 56.287 -0.107 0.000 0.810 119 K CB 1.563 34.020 32.500 -0.072 0.000 1.315 119 K HN -0.141 nan 8.250 nan 0.000 0.433 120 D N 4.570 124.886 120.400 -0.140 0.000 2.440 120 D HA 0.197 4.843 4.640 0.010 0.000 0.252 120 D C -1.377 174.874 176.300 -0.081 0.000 1.180 120 D CA -0.304 53.598 54.000 -0.163 0.000 0.894 120 D CB 0.386 41.118 40.800 -0.114 0.000 1.111 120 D HN 0.473 nan 8.370 nan 0.000 0.544 121 F N 4.617 124.429 119.950 -0.229 0.000 2.395 121 F HA 0.292 4.825 4.527 0.010 0.000 0.347 121 F C 0.282 176.106 175.800 0.040 0.000 1.157 121 F CA -0.307 57.664 58.000 -0.048 0.000 1.272 121 F CB 0.226 39.260 39.000 0.057 0.000 1.607 121 F HN 0.469 nan 8.300 nan 0.000 0.571 122 c N 2.883 121.398 118.600 -0.142 0.000 3.409 122 c HA 0.130 4.706 4.570 0.010 0.000 0.297 122 c C 2.317 176.341 174.090 -0.109 0.000 2.229 122 c CA 0.020 56.308 56.329 -0.069 0.000 1.497 122 c CB -0.799 41.716 42.510 0.008 0.000 1.699 122 c HN 0.688 nan 8.230 nan 0.000 0.615 123 R N 1.182 121.625 120.500 -0.094 0.000 2.127 123 R HA -0.052 4.294 4.340 0.010 0.000 0.238 123 R C 1.619 177.863 176.300 -0.094 0.000 1.134 123 R CA 1.445 57.495 56.100 -0.083 0.000 0.975 123 R CB -0.216 30.041 30.300 -0.072 0.000 0.865 123 R HN 0.586 nan 8.270 nan 0.000 0.447 124 K N 0.419 120.744 120.400 -0.125 0.000 2.444 124 K HA 0.112 4.439 4.320 0.010 0.000 0.193 124 K C 0.109 176.622 176.600 -0.145 0.000 1.024 124 K CA -0.003 56.212 56.287 -0.119 0.000 1.077 124 K CB 0.202 32.633 32.500 -0.114 0.000 0.833 124 K HN 0.097 nan 8.250 nan 0.000 0.517 125 L N 2.165 123.278 121.223 -0.183 0.000 2.453 125 L HA -0.004 4.342 4.340 0.010 0.000 0.272 125 L C 0.893 177.704 176.870 -0.097 0.000 1.182 125 L CA -0.273 54.459 54.840 -0.180 0.000 0.858 125 L CB 0.756 42.695 42.059 -0.199 0.000 1.120 125 L HN 0.144 nan 8.230 nan 0.000 0.474 126 S N 0.000 115.655 115.700 -0.075 0.000 2.498 126 S HA 0.000 4.476 4.470 0.010 0.000 0.327 126 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 126 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517