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 3hrm_1_B DATA FIRST_RESID 3 DATA SEQUENCE GSHXYLSKQL XFLFYVSSKE IIKKYTNYLK EYDLTYTGYI VLXAIENDEK DATA SEQUENCE LNIKKLGERV FLDSGTLTPL LKKLEKKDYV VRTREXXXER NLQISLTEQG DATA SEQUENCE KAIKSPLAEI SVKVFNEFNI SEREASDIIN NLRNFVS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 3 G C 0.000 175.014 174.900 0.191 0.000 0.946 3 G CA 0.000 45.191 45.100 0.152 0.000 0.502 4 S N 1.933 117.742 115.700 0.182 0.000 2.608 4 S HA 0.472 4.940 4.470 -0.004 0.000 0.261 4 S C 0.560 175.342 174.600 0.304 0.000 1.314 4 S CA -0.530 57.780 58.200 0.184 0.000 0.992 4 S CB 0.725 63.993 63.200 0.113 0.000 0.935 4 S HN 0.675 nan 8.310 nan 0.000 0.564 8 L N 0.162 121.387 121.223 0.004 0.000 2.046 8 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 8 L C 2.161 178.985 176.870 -0.076 0.000 1.077 8 L CA 1.949 56.743 54.840 -0.077 0.000 0.747 8 L CB -0.603 41.473 42.059 0.029 0.000 0.896 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 S N -0.380 115.316 115.700 -0.006 0.000 2.382 9 S HA -0.226 4.242 4.470 -0.004 0.000 0.228 9 S C 1.948 176.553 174.600 0.009 0.000 1.027 9 S CA 1.451 59.666 58.200 0.025 0.000 0.991 9 S CB -0.164 63.068 63.200 0.054 0.000 0.823 9 S HN 0.332 nan 8.310 nan 0.000 0.469 10 K N 0.879 121.254 120.400 -0.041 0.000 2.057 10 K HA -0.117 4.201 4.320 -0.004 0.000 0.207 10 K C 2.135 178.699 176.600 -0.059 0.000 1.049 10 K CA 1.112 57.371 56.287 -0.046 0.000 0.931 10 K CB -0.057 32.400 32.500 -0.072 0.000 0.714 10 K HN 0.167 nan 8.250 nan 0.000 0.440 11 Q N 0.695 120.378 119.800 -0.194 0.000 2.119 11 Q HA -0.019 4.319 4.340 -0.004 0.000 0.201 11 Q C 1.223 177.233 176.000 0.016 0.000 0.972 11 Q CA 0.786 56.503 55.803 -0.143 0.000 0.847 11 Q CB -0.232 28.316 28.738 -0.317 0.000 0.903 11 Q HN 0.337 nan 8.270 nan 0.000 0.433 15 L N 0.316 121.595 121.223 0.095 0.000 2.083 15 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 15 L C 2.044 178.802 176.870 -0.187 0.000 1.083 15 L CA 1.588 56.361 54.840 -0.111 0.000 0.752 15 L CB -0.605 41.390 42.059 -0.107 0.000 0.899 15 L HN 0.211 nan 8.230 nan 0.000 0.433 16 F N -1.144 118.756 119.950 -0.083 0.000 2.163 16 F HA -0.224 4.301 4.527 -0.003 0.000 0.297 16 F C 2.506 178.257 175.800 -0.082 0.000 1.094 16 F CA 1.294 59.234 58.000 -0.099 0.000 1.290 16 F CB -0.643 38.305 39.000 -0.087 0.000 1.017 16 F HN -0.035 nan 8.300 nan 0.000 0.483 17 Y N 0.147 120.467 120.300 0.033 0.000 2.145 17 Y HA -0.237 4.310 4.550 -0.004 0.000 0.286 17 Y C 2.338 178.148 175.900 -0.151 0.000 1.145 17 Y CA 1.776 59.843 58.100 -0.056 0.000 1.148 17 Y CB -0.683 37.728 38.460 -0.081 0.000 0.981 17 Y HN -0.150 nan 8.280 nan 0.000 0.507 18 V N -0.731 119.062 119.914 -0.202 0.000 2.307 18 V HA -0.294 3.824 4.120 -0.004 0.000 0.245 18 V C 2.419 178.377 176.094 -0.228 0.000 1.045 18 V CA 2.043 64.163 62.300 -0.300 0.000 1.024 18 V CB -0.967 30.575 31.823 -0.468 0.000 0.651 18 V HN 0.399 nan 8.190 nan 0.000 0.449 19 S N -0.176 115.407 115.700 -0.195 0.000 2.365 19 S HA -0.268 4.200 4.470 -0.004 0.000 0.225 19 S C 2.251 176.764 174.600 -0.145 0.000 1.039 19 S CA 1.994 60.092 58.200 -0.170 0.000 1.033 19 S CB -0.496 62.584 63.200 -0.199 0.000 0.887 19 S HN 0.609 nan 8.310 nan 0.000 0.447 20 S N 0.962 116.579 115.700 -0.137 0.000 2.356 20 S HA -0.125 4.343 4.470 -0.004 0.000 0.223 20 S C 1.937 176.393 174.600 -0.240 0.000 1.032 20 S CA 1.088 59.200 58.200 -0.146 0.000 1.005 20 S CB -0.231 62.892 63.200 -0.128 0.000 0.867 20 S HN 0.267 nan 8.310 nan 0.000 0.449 21 K N 1.037 121.233 120.400 -0.339 0.000 2.057 21 K HA -0.030 4.288 4.320 -0.004 0.000 0.207 21 K C 2.114 178.599 176.600 -0.192 0.000 1.049 21 K CA 1.408 57.496 56.287 -0.331 0.000 0.931 21 K CB -0.557 31.682 32.500 -0.436 0.000 0.714 21 K HN 0.596 nan 8.250 nan 0.000 0.440 22 E N 0.452 120.585 120.200 -0.112 0.000 2.153 22 E HA -0.106 4.242 4.350 -0.004 0.000 0.194 22 E C 2.132 178.772 176.600 0.066 0.000 0.988 22 E CA 0.693 57.094 56.400 0.002 0.000 0.811 22 E CB -0.101 29.691 29.700 0.153 0.000 0.746 22 E HN 0.249 nan 8.360 nan 0.000 0.466 23 I N 0.934 121.531 120.570 0.046 0.000 2.202 23 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 23 I C 2.167 178.262 176.117 -0.037 0.000 1.091 23 I CA 0.573 61.889 61.300 0.026 0.000 1.368 23 I CB -0.162 37.821 38.000 -0.028 0.000 1.058 23 I HN 0.120 nan 8.210 nan 0.000 0.410 24 I N 1.002 121.433 120.570 -0.230 0.000 2.127 24 I HA -0.346 3.822 4.170 -0.004 0.000 0.241 24 I C 2.492 178.513 176.117 -0.161 0.000 1.075 24 I CA 1.651 62.721 61.300 -0.383 0.000 1.334 24 I CB -1.435 36.292 38.000 -0.455 0.000 1.040 24 I HN 0.292 nan 8.210 nan 0.000 0.405 25 K N 1.355 121.664 120.400 -0.151 0.000 2.032 25 K HA -0.262 4.055 4.320 -0.004 0.000 0.218 25 K C 2.165 178.668 176.600 -0.163 0.000 1.054 25 K CA 2.190 58.395 56.287 -0.137 0.000 0.941 25 K CB -0.067 32.350 32.500 -0.137 0.000 0.720 25 K HN 0.259 nan 8.250 nan 0.000 0.449 26 K N -0.591 119.691 120.400 -0.196 0.000 2.044 26 K HA -0.207 4.111 4.320 -0.004 0.000 0.210 26 K C 2.253 178.700 176.600 -0.254 0.000 1.049 26 K CA 2.118 58.222 56.287 -0.306 0.000 0.927 26 K CB -0.387 31.927 32.500 -0.311 0.000 0.713 26 K HN 0.274 nan 8.250 nan 0.000 0.443 27 Y N 1.343 121.561 120.300 -0.137 0.000 2.165 27 Y HA -0.256 4.292 4.550 -0.003 0.000 0.286 27 Y C 2.744 178.618 175.900 -0.044 0.000 1.155 27 Y CA 1.482 59.545 58.100 -0.061 0.000 1.164 27 Y CB -0.308 38.144 38.460 -0.013 0.000 0.978 27 Y HN 0.114 nan 8.280 nan 0.000 0.513 28 T N -0.322 114.285 114.554 0.088 0.000 2.708 28 T HA -0.232 4.116 4.350 -0.004 0.000 0.266 28 T C 1.641 176.337 174.700 -0.006 0.000 1.037 28 T CA 1.592 63.721 62.100 0.049 0.000 1.146 28 T CB -0.527 68.340 68.868 -0.001 0.000 0.865 28 T HN 0.344 nan 8.240 nan 0.000 0.435 29 N N 0.368 118.986 118.700 -0.136 0.000 2.104 29 N HA -0.142 4.596 4.740 -0.004 0.000 0.190 29 N C 1.356 176.772 175.510 -0.156 0.000 1.024 29 N CA 1.597 54.512 53.050 -0.226 0.000 0.853 29 N CB -0.364 37.855 38.487 -0.446 0.000 1.008 29 N HN 0.413 nan 8.380 nan 0.000 0.424 30 Y N -0.769 119.537 120.300 0.011 0.000 2.519 30 Y HA 0.185 4.733 4.550 -0.004 0.000 0.287 30 Y C 1.417 177.412 175.900 0.159 0.000 1.128 30 Y CA 0.110 58.240 58.100 0.050 0.000 1.282 30 Y CB 0.007 38.460 38.460 -0.012 0.000 1.027 30 Y HN 0.098 nan 8.280 nan 0.000 0.551 31 L N -0.182 121.206 121.223 0.275 0.000 2.446 31 L HA 0.034 4.372 4.340 -0.004 0.000 0.219 31 L C 1.889 178.935 176.870 0.292 0.000 1.116 31 L CA 0.862 55.879 54.840 0.295 0.000 0.844 31 L CB -0.625 41.554 42.059 0.199 0.000 0.970 31 L HN 0.034 nan 8.230 nan 0.000 0.457 32 K N 0.409 120.921 120.400 0.188 0.000 2.063 32 K HA -0.212 4.106 4.320 -0.004 0.000 0.208 32 K C 1.409 178.077 176.600 0.114 0.000 1.048 32 K CA 1.735 58.097 56.287 0.126 0.000 0.928 32 K CB -0.127 32.412 32.500 0.065 0.000 0.713 32 K HN 0.501 nan 8.250 nan 0.000 0.442 33 E N -0.459 119.793 120.200 0.086 0.000 2.482 33 E HA -0.164 4.184 4.350 -0.004 0.000 0.200 33 E C 0.159 176.605 176.600 -0.256 0.000 1.147 33 E CA 0.816 57.168 56.400 -0.080 0.000 0.912 33 E CB -0.004 29.609 29.700 -0.145 0.000 0.938 33 E HN 0.455 nan 8.360 nan 0.000 0.519 34 Y N 0.026 120.380 120.300 0.091 0.000 2.666 34 Y HA 0.134 4.682 4.550 -0.003 0.000 0.260 34 Y C -0.206 175.772 175.900 0.130 0.000 1.089 34 Y CA -0.546 57.623 58.100 0.115 0.000 1.246 34 Y CB 0.863 39.390 38.460 0.112 0.000 1.353 34 Y HN -0.034 nan 8.280 nan 0.000 0.558 35 D N 1.328 121.863 120.400 0.225 0.000 2.723 35 D HA -0.179 4.459 4.640 -0.004 0.000 0.236 35 D C -0.600 175.817 176.300 0.195 0.000 1.138 35 D CA 0.868 54.970 54.000 0.170 0.000 0.676 35 D CB -1.119 39.762 40.800 0.135 0.000 1.069 35 D HN 0.299 nan 8.370 nan 0.000 0.430 36 L N 0.113 121.465 121.223 0.215 0.000 2.354 36 L HA 0.442 4.779 4.340 -0.004 0.000 0.269 36 L C 1.111 178.075 176.870 0.158 0.000 1.005 36 L CA -0.643 54.307 54.840 0.183 0.000 0.819 36 L CB 2.072 44.236 42.059 0.175 0.000 1.311 36 L HN -0.031 nan 8.230 nan 0.000 0.423 37 T N -2.646 111.990 114.554 0.137 0.000 2.927 37 T HA 0.164 4.512 4.350 -0.004 0.000 0.281 37 T C 0.825 175.627 174.700 0.169 0.000 0.998 37 T CA -0.400 61.785 62.100 0.143 0.000 1.019 37 T CB 1.076 70.015 68.868 0.119 0.000 1.061 37 T HN 0.533 nan 8.240 nan 0.000 0.518 38 Y N 1.623 121.949 120.300 0.044 0.000 2.165 38 Y HA -0.144 4.404 4.550 -0.003 0.000 0.286 38 Y C 2.519 178.450 175.900 0.052 0.000 1.155 38 Y CA 2.352 60.455 58.100 0.005 0.000 1.164 38 Y CB -1.159 37.278 38.460 -0.039 0.000 0.978 38 Y HN 0.745 nan 8.280 nan 0.000 0.513 39 T N -0.057 114.483 114.554 -0.023 0.000 2.867 39 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 39 T C 2.003 176.646 174.700 -0.094 0.000 1.057 39 T CA 1.158 63.182 62.100 -0.127 0.000 1.136 39 T CB -0.890 67.982 68.868 0.007 0.000 0.874 39 T HN 0.600 nan 8.240 nan 0.000 0.466 40 G N 0.344 109.140 108.800 -0.007 0.000 2.404 40 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.215 40 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.215 40 G C 1.352 176.230 174.900 -0.036 0.000 1.174 40 G CA 0.755 45.859 45.100 0.006 0.000 0.780 40 G HN 0.578 nan 8.290 nan 0.000 0.537 41 Y N 1.259 121.469 120.300 -0.151 0.000 2.165 41 Y HA -0.142 4.406 4.550 -0.003 0.000 0.286 41 Y C 2.500 178.256 175.900 -0.240 0.000 1.155 41 Y CA 1.224 59.209 58.100 -0.191 0.000 1.164 41 Y CB -0.097 38.252 38.460 -0.186 0.000 0.978 41 Y HN 0.103 nan 8.280 nan 0.000 0.513 42 I N -0.336 119.961 120.570 -0.456 0.000 2.226 42 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 42 I C 2.421 178.321 176.117 -0.361 0.000 1.100 42 I CA 1.257 62.246 61.300 -0.519 0.000 1.374 42 I CB -1.427 36.311 38.000 -0.437 0.000 1.057 42 I HN 0.227 nan 8.210 nan 0.000 0.413 43 V N 1.080 120.848 119.914 -0.243 0.000 2.261 43 V HA -0.195 3.923 4.120 -0.004 0.000 0.246 43 V C 1.809 177.793 176.094 -0.183 0.000 1.047 43 V CA 0.811 63.012 62.300 -0.165 0.000 1.015 43 V CB -0.478 31.285 31.823 -0.099 0.000 0.642 43 V HN 0.202 nan 8.190 nan 0.000 0.446 47 I N 3.095 123.603 120.570 -0.104 0.000 2.337 47 I HA 0.242 4.409 4.170 -0.004 0.000 0.291 47 I C -0.260 175.816 176.117 -0.068 0.000 1.046 47 I CA -0.436 60.819 61.300 -0.075 0.000 1.324 47 I CB 0.954 38.916 38.000 -0.065 0.000 1.409 47 I HN 0.188 nan 8.210 nan 0.000 0.494 48 E N 6.029 126.196 120.200 -0.054 0.000 2.373 48 E HA 0.132 4.480 4.350 -0.004 0.000 0.267 48 E C -0.283 176.296 176.600 -0.035 0.000 1.032 48 E CA -0.271 56.103 56.400 -0.044 0.000 0.889 48 E CB 0.504 30.182 29.700 -0.036 0.000 0.984 48 E HN 0.415 nan 8.360 nan 0.000 0.425 49 N N 2.808 121.490 118.700 -0.031 0.000 2.407 49 N HA -0.084 4.654 4.740 -0.004 0.000 0.250 49 N C -0.120 175.380 175.510 -0.016 0.000 1.236 49 N CA 0.514 53.551 53.050 -0.021 0.000 0.879 49 N CB 0.367 38.844 38.487 -0.018 0.000 1.088 49 N HN 0.414 nan 8.380 nan 0.000 0.450 50 D N -0.105 120.289 120.400 -0.011 0.000 2.870 50 D HA -0.198 4.440 4.640 -0.004 0.000 0.228 50 D C -0.265 176.027 176.300 -0.013 0.000 1.147 50 D CA 0.937 54.931 54.000 -0.009 0.000 0.757 50 D CB -0.815 39.980 40.800 -0.008 0.000 1.091 50 D HN 0.706 nan 8.370 nan 0.000 0.429 51 E N 0.934 121.124 120.200 -0.016 0.000 2.186 51 E HA 0.227 4.574 4.350 -0.004 0.000 0.255 51 E C -0.403 176.186 176.600 -0.019 0.000 0.881 51 E CA -0.657 55.731 56.400 -0.020 0.000 0.752 51 E CB 0.869 30.554 29.700 -0.026 0.000 1.176 51 E HN -0.049 nan 8.360 nan 0.000 0.421 52 K N 5.669 126.059 120.400 -0.016 0.000 2.127 52 K HA 0.143 4.461 4.320 -0.004 0.000 0.261 52 K C -0.569 176.019 176.600 -0.020 0.000 1.129 52 K CA -0.404 55.874 56.287 -0.015 0.000 0.993 52 K CB 0.111 32.603 32.500 -0.012 0.000 1.410 52 K HN 0.439 nan 8.250 nan 0.000 0.380 53 L N 3.474 124.682 121.223 -0.024 0.000 2.350 53 L HA 0.236 4.574 4.340 -0.004 0.000 0.275 53 L C -0.178 176.674 176.870 -0.029 0.000 1.099 53 L CA -0.175 54.647 54.840 -0.030 0.000 0.808 53 L CB 0.923 42.959 42.059 -0.037 0.000 1.149 53 L HN 0.504 nan 8.230 nan 0.000 0.442 54 N N 3.277 121.958 118.700 -0.032 0.000 2.513 54 N HA 0.024 4.762 4.740 -0.004 0.000 0.268 54 N C 1.085 176.573 175.510 -0.037 0.000 1.180 54 N CA 0.310 53.341 53.050 -0.032 0.000 0.948 54 N CB 0.521 38.989 38.487 -0.033 0.000 1.083 54 N HN 0.782 nan 8.380 nan 0.000 0.455 55 I N 2.622 123.173 120.570 -0.032 0.000 2.335 55 I HA -0.282 3.885 4.170 -0.004 0.000 0.251 55 I C 1.469 177.559 176.117 -0.045 0.000 1.129 55 I CA 1.401 62.681 61.300 -0.035 0.000 1.402 55 I CB 0.091 38.075 38.000 -0.026 0.000 1.069 55 I HN 0.659 nan 8.210 nan 0.000 0.424 56 K N 0.081 120.454 120.400 -0.045 0.000 2.186 56 K HA -0.155 4.163 4.320 -0.004 0.000 0.202 56 K C 2.080 178.636 176.600 -0.073 0.000 1.052 56 K CA 0.679 56.933 56.287 -0.055 0.000 0.965 56 K CB -0.061 32.411 32.500 -0.045 0.000 0.746 56 K HN 0.212 nan 8.250 nan 0.000 0.457 57 K N 1.176 121.535 120.400 -0.068 0.000 2.097 57 K HA -0.119 4.199 4.320 -0.004 0.000 0.205 57 K C 2.085 178.625 176.600 -0.100 0.000 1.050 57 K CA 0.681 56.920 56.287 -0.080 0.000 0.938 57 K CB 0.033 32.495 32.500 -0.063 0.000 0.718 57 K HN -0.013 nan 8.250 nan 0.000 0.442 58 L N 0.743 121.915 121.223 -0.085 0.000 2.027 58 L HA -0.006 4.332 4.340 -0.004 0.000 0.206 58 L C 2.159 178.961 176.870 -0.114 0.000 1.074 58 L CA 2.265 57.051 54.840 -0.090 0.000 0.745 58 L CB -1.106 40.913 42.059 -0.067 0.000 0.898 58 L HN 0.254 nan 8.230 nan 0.000 0.433 59 G N -1.105 107.633 108.800 -0.103 0.000 2.475 59 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.220 59 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.220 59 G C 1.442 176.224 174.900 -0.198 0.000 1.125 59 G CA 0.759 45.792 45.100 -0.111 0.000 0.755 59 G HN 0.429 nan 8.290 nan 0.000 0.565 60 E N 0.663 120.720 120.200 -0.238 0.000 2.046 60 E HA -0.087 4.261 4.350 -0.004 0.000 0.190 60 E C 2.736 178.951 176.600 -0.641 0.000 0.982 60 E CA 1.069 57.237 56.400 -0.387 0.000 0.800 60 E CB -0.278 29.265 29.700 -0.262 0.000 0.756 60 E HN 0.711 nan 8.360 nan 0.000 0.449 61 R N 0.290 120.556 120.500 -0.390 0.000 2.148 61 R HA 0.051 4.388 4.340 -0.004 0.000 0.223 61 R C 1.748 177.916 176.300 -0.220 0.000 1.088 61 R CA 0.861 56.770 56.100 -0.320 0.000 0.985 61 R CB -0.278 29.937 30.300 -0.142 0.000 0.880 61 R HN -0.090 nan 8.270 nan 0.000 0.451 62 V N 1.066 120.873 119.914 -0.178 0.000 3.647 62 V HA 0.125 4.243 4.120 -0.004 0.000 0.279 62 V C -0.152 176.017 176.094 0.125 0.000 1.314 62 V CA -0.057 62.245 62.300 0.003 0.000 1.125 62 V CB -1.047 30.751 31.823 -0.041 0.000 0.907 62 V HN 0.330 nan 8.190 nan 0.000 0.434 63 F N -1.026 118.907 119.950 -0.028 0.000 3.097 63 F HA -0.259 4.267 4.527 -0.002 0.000 0.278 63 F C 0.366 176.157 175.800 -0.014 0.000 0.917 63 F CA 0.530 58.519 58.000 -0.019 0.000 0.962 63 F CB -1.664 37.328 39.000 -0.012 0.000 0.964 63 F HN 0.127 nan 8.300 nan 0.000 0.668 64 L N 0.001 121.253 121.223 0.048 0.000 2.333 64 L HA 0.527 4.865 4.340 -0.004 0.000 0.269 64 L C 0.105 176.977 176.870 0.004 0.000 1.010 64 L CA -1.194 53.669 54.840 0.037 0.000 0.818 64 L CB 1.601 43.671 42.059 0.018 0.000 1.306 64 L HN 0.013 nan 8.230 nan 0.000 0.430 65 D N -1.273 119.135 120.400 0.012 0.000 2.277 65 D HA 0.157 4.795 4.640 -0.004 0.000 0.250 65 D C 0.883 177.181 176.300 -0.003 0.000 1.032 65 D CA -0.570 53.430 54.000 0.000 0.000 0.947 65 D CB 1.370 42.176 40.800 0.009 0.000 1.159 65 D HN 0.481 nan 8.370 nan 0.000 0.460 66 S N 0.203 115.897 115.700 -0.010 0.000 2.469 66 S HA -0.092 4.376 4.470 -0.004 0.000 0.238 66 S C 1.990 176.589 174.600 -0.001 0.000 0.998 66 S CA 0.621 58.816 58.200 -0.009 0.000 0.957 66 S CB -1.064 62.129 63.200 -0.012 0.000 0.764 66 S HN 0.673 nan 8.310 nan 0.000 0.514 67 G N 0.917 109.719 108.800 0.003 0.000 2.442 67 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.219 67 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.219 67 G C 1.492 176.398 174.900 0.011 0.000 1.141 67 G CA 1.385 46.490 45.100 0.007 0.000 0.763 67 G HN 0.597 nan 8.290 nan 0.000 0.554 68 T N -1.028 113.533 114.554 0.013 0.000 3.000 68 T HA 0.228 4.576 4.350 -0.004 0.000 0.248 68 T C 2.243 176.951 174.700 0.012 0.000 1.034 68 T CA 0.169 62.279 62.100 0.017 0.000 1.060 68 T CB -0.076 68.807 68.868 0.025 0.000 0.983 68 T HN 0.127 nan 8.240 nan 0.000 0.482 69 L N 0.952 122.178 121.223 0.005 0.000 2.056 69 L HA -0.055 4.283 4.340 -0.004 0.000 0.207 69 L C 2.636 179.505 176.870 -0.001 0.000 1.078 69 L CA 1.590 56.429 54.840 -0.002 0.000 0.749 69 L CB -0.543 41.508 42.059 -0.013 0.000 0.901 69 L HN 0.316 nan 8.230 nan 0.000 0.433 70 T N 0.203 114.757 114.554 -0.000 0.000 2.684 70 T HA -0.112 4.235 4.350 -0.004 0.000 0.267 70 T C -0.621 174.083 174.700 0.006 0.000 1.036 70 T CA 1.632 63.733 62.100 0.001 0.000 1.148 70 T CB -1.048 67.820 68.868 0.000 0.000 0.863 70 T HN 0.293 nan 8.240 nan 0.000 0.436 71 P HA -0.001 nan 4.420 nan 0.000 0.218 71 P C 1.520 178.831 177.300 0.018 0.000 1.149 71 P CA 0.511 63.619 63.100 0.014 0.000 0.817 71 P CB -0.090 31.619 31.700 0.016 0.000 0.785 72 L N -0.982 120.253 121.223 0.018 0.000 2.072 72 L HA -0.039 4.298 4.340 -0.004 0.000 0.205 72 L C 2.075 178.960 176.870 0.025 0.000 1.079 72 L CA 1.626 56.480 54.840 0.024 0.000 0.752 72 L CB -1.362 40.708 42.059 0.018 0.000 0.906 72 L HN -0.146 nan 8.230 nan 0.000 0.436 73 L N -0.617 120.615 121.223 0.015 0.000 2.131 73 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 73 L C 2.575 179.457 176.870 0.020 0.000 1.092 73 L CA 1.287 56.136 54.840 0.015 0.000 0.759 73 L CB -0.595 41.467 42.059 0.005 0.000 0.903 73 L HN 0.265 nan 8.230 nan 0.000 0.435 74 K N 0.175 120.585 120.400 0.016 0.000 2.025 74 K HA -0.215 4.103 4.320 -0.004 0.000 0.207 74 K C 2.236 178.847 176.600 0.018 0.000 1.049 74 K CA 1.336 57.631 56.287 0.014 0.000 0.933 74 K CB -0.021 32.485 32.500 0.011 0.000 0.714 74 K HN 0.134 nan 8.250 nan 0.000 0.438 75 K N 0.995 121.411 120.400 0.027 0.000 2.057 75 K HA -0.096 4.222 4.320 -0.004 0.000 0.207 75 K C 1.988 178.616 176.600 0.047 0.000 1.049 75 K CA 1.007 57.315 56.287 0.034 0.000 0.931 75 K CB 0.012 32.540 32.500 0.046 0.000 0.714 75 K HN 0.063 nan 8.250 nan 0.000 0.440 76 L N 0.521 121.786 121.223 0.070 0.000 2.201 76 L HA -0.121 4.217 4.340 -0.004 0.000 0.212 76 L C 2.452 179.365 176.870 0.070 0.000 1.105 76 L CA 1.053 55.966 54.840 0.122 0.000 0.775 76 L CB -0.310 41.827 42.059 0.129 0.000 0.913 76 L HN 0.339 nan 8.230 nan 0.000 0.440 77 E N 0.540 120.759 120.200 0.033 0.000 2.152 77 E HA -0.202 4.145 4.350 -0.004 0.000 0.192 77 E C 2.111 178.695 176.600 -0.027 0.000 0.983 77 E CA 0.807 57.212 56.400 0.008 0.000 0.818 77 E CB 0.224 29.928 29.700 0.007 0.000 0.758 77 E HN 0.347 nan 8.360 nan 0.000 0.467 78 K N 0.356 120.739 120.400 -0.028 0.000 2.148 78 K HA -0.080 4.237 4.320 -0.004 0.000 0.204 78 K C 1.664 178.203 176.600 -0.102 0.000 1.050 78 K CA 0.971 57.230 56.287 -0.046 0.000 0.942 78 K CB 0.141 32.626 32.500 -0.025 0.000 0.724 78 K HN 0.001 nan 8.250 nan 0.000 0.446 79 K N 0.723 121.029 120.400 -0.157 0.000 2.487 79 K HA -0.032 4.286 4.320 -0.004 0.000 0.192 79 K C -0.528 175.739 176.600 -0.554 0.000 1.027 79 K CA 0.417 56.488 56.287 -0.360 0.000 1.054 79 K CB 0.228 32.469 32.500 -0.430 0.000 0.824 79 K HN 0.112 nan 8.250 nan 0.000 0.510 80 D N -0.542 119.686 120.400 -0.288 0.000 2.870 80 D HA -0.196 4.442 4.640 -0.004 0.000 0.228 80 D C -0.065 176.161 176.300 -0.123 0.000 1.147 80 D CA 0.973 54.863 54.000 -0.184 0.000 0.757 80 D CB -1.425 39.283 40.800 -0.154 0.000 1.091 80 D HN 0.338 nan 8.370 nan 0.000 0.429 81 Y N -0.749 119.560 120.300 0.015 0.000 2.507 81 Y HA 0.299 4.846 4.550 -0.004 0.000 0.263 81 Y C 1.394 177.294 175.900 0.000 0.000 1.093 81 Y CA 0.178 58.285 58.100 0.011 0.000 1.285 81 Y CB 0.825 39.294 38.460 0.014 0.000 1.115 81 Y HN -0.040 nan 8.280 nan 0.000 0.533 82 V N -0.162 119.835 119.914 0.139 0.000 3.040 82 V HA 0.579 4.697 4.120 -0.004 0.000 0.312 82 V C -0.942 175.174 176.094 0.037 0.000 1.115 82 V CA -1.224 61.120 62.300 0.073 0.000 0.998 82 V CB 2.852 34.712 31.823 0.061 0.000 1.042 82 V HN -0.311 nan 8.190 nan 0.000 0.433 83 V N 3.006 122.933 119.914 0.023 0.000 2.483 83 V HA 0.507 4.625 4.120 -0.004 0.000 0.297 83 V C -0.274 175.823 176.094 0.005 0.000 1.027 83 V CA -0.769 61.538 62.300 0.012 0.000 0.855 83 V CB 1.918 33.747 31.823 0.010 0.000 0.995 83 V HN 0.782 nan 8.190 nan 0.000 0.424 84 R N 2.801 123.303 120.500 0.003 0.000 2.198 84 R HA 0.541 4.879 4.340 -0.004 0.000 0.339 84 R C -0.056 176.242 176.300 -0.002 0.000 1.020 84 R CA -0.228 55.871 56.100 -0.001 0.000 0.864 84 R CB 1.235 31.534 30.300 -0.001 0.000 1.105 84 R HN 0.870 nan 8.270 nan 0.000 0.463 85 T N -0.250 114.301 114.554 -0.004 0.000 2.792 85 T HA 0.284 4.632 4.350 -0.004 0.000 0.280 85 T C 0.182 174.879 174.700 -0.006 0.000 0.990 85 T CA -1.049 61.049 62.100 -0.004 0.000 0.960 85 T CB 1.741 70.606 68.868 -0.004 0.000 0.939 85 T HN 0.490 nan 8.240 nan 0.000 0.439 86 R N 2.427 122.923 120.500 -0.006 0.000 4.071 86 R HA 0.167 4.505 4.340 -0.004 0.000 0.220 86 R C 0.670 176.966 176.300 -0.006 0.000 1.614 86 R CA -0.306 55.791 56.100 -0.006 0.000 1.505 86 R CB -0.105 30.192 30.300 -0.006 0.000 1.384 86 R HN 0.852 nan 8.270 nan 0.000 0.758 92 R N 0.245 120.740 120.500 -0.008 0.000 2.317 92 R HA 0.187 4.524 4.340 -0.004 0.000 0.208 92 R C 0.775 177.070 176.300 -0.009 0.000 0.914 92 R CA 0.096 56.192 56.100 -0.008 0.000 1.060 92 R CB 0.225 30.520 30.300 -0.008 0.000 1.015 92 R HN 0.030 nan 8.270 nan 0.000 0.498 93 N N 0.650 119.343 118.700 -0.010 0.000 2.491 93 N HA 0.213 4.951 4.740 -0.004 0.000 0.279 93 N C -1.091 174.412 175.510 -0.011 0.000 1.236 93 N CA -0.557 52.486 53.050 -0.012 0.000 0.982 93 N CB 1.027 39.505 38.487 -0.014 0.000 1.194 93 N HN -0.115 nan 8.380 nan 0.000 0.582 94 L N 1.390 122.605 121.223 -0.013 0.000 2.319 94 L HA 0.327 4.665 4.340 -0.004 0.000 0.281 94 L C -0.714 176.148 176.870 -0.014 0.000 1.005 94 L CA -0.422 54.410 54.840 -0.012 0.000 0.828 94 L CB 0.941 42.993 42.059 -0.011 0.000 1.227 94 L HN 0.285 nan 8.230 nan 0.000 0.415 95 Q N 5.166 124.958 119.800 -0.012 0.000 2.214 95 Q HA 0.578 4.916 4.340 -0.004 0.000 0.251 95 Q C -0.990 175.003 176.000 -0.012 0.000 0.936 95 Q CA -0.387 55.408 55.803 -0.014 0.000 0.894 95 Q CB 2.690 31.421 28.738 -0.012 0.000 1.252 95 Q HN 0.662 nan 8.270 nan 0.000 0.448 96 I N 0.695 121.257 120.570 -0.014 0.000 2.533 96 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 96 I C -0.564 175.546 176.117 -0.011 0.000 1.056 96 I CA -0.389 60.904 61.300 -0.012 0.000 1.057 96 I CB 2.168 40.158 38.000 -0.016 0.000 1.240 96 I HN 0.420 nan 8.210 nan 0.000 0.423 97 S N 5.532 121.230 115.700 -0.004 0.000 2.588 97 S HA 0.641 5.109 4.470 -0.004 0.000 0.275 97 S C -0.707 173.897 174.600 0.008 0.000 1.130 97 S CA -0.770 57.428 58.200 -0.003 0.000 0.855 97 S CB 2.165 65.364 63.200 -0.001 0.000 1.116 97 S HN 0.348 nan 8.310 nan 0.000 0.472 98 L N 2.311 123.538 121.223 0.007 0.000 2.350 98 L HA 0.442 4.780 4.340 -0.004 0.000 0.275 98 L C 1.180 178.070 176.870 0.033 0.000 1.099 98 L CA -0.460 54.394 54.840 0.022 0.000 0.808 98 L CB 1.204 43.267 42.059 0.006 0.000 1.149 98 L HN 0.877 nan 8.230 nan 0.000 0.442 99 T N -1.981 112.609 114.554 0.059 0.000 2.771 99 T HA 0.081 4.429 4.350 -0.004 0.000 0.290 99 T C 0.858 175.593 174.700 0.059 0.000 1.005 99 T CA -0.480 61.654 62.100 0.056 0.000 0.944 99 T CB 0.997 69.906 68.868 0.068 0.000 1.147 99 T HN 0.583 nan 8.240 nan 0.000 0.534 100 E N -0.081 120.151 120.200 0.053 0.000 2.150 100 E HA -0.095 4.252 4.350 -0.004 0.000 0.193 100 E C 2.260 178.906 176.600 0.076 0.000 0.985 100 E CA 1.402 57.832 56.400 0.050 0.000 0.814 100 E CB -0.397 29.326 29.700 0.039 0.000 0.752 100 E HN 0.731 nan 8.360 nan 0.000 0.466 101 Q N -0.997 118.872 119.800 0.115 0.000 2.187 101 Q HA 0.049 4.387 4.340 -0.004 0.000 0.199 101 Q C 2.118 178.272 176.000 0.255 0.000 0.957 101 Q CA 1.077 56.995 55.803 0.191 0.000 0.857 101 Q CB -0.116 28.749 28.738 0.211 0.000 0.929 101 Q HN 0.406 nan 8.270 nan 0.000 0.453 102 G N 1.413 110.357 108.800 0.240 0.000 2.402 102 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.216 102 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.216 102 G C 1.248 176.144 174.900 -0.008 0.000 1.162 102 G CA 0.623 45.794 45.100 0.119 0.000 0.777 102 G HN 0.188 nan 8.290 nan 0.000 0.539 103 K N 0.637 121.050 120.400 0.022 0.000 2.057 103 K HA 0.091 4.409 4.320 -0.004 0.000 0.207 103 K C 2.956 179.553 176.600 -0.005 0.000 1.049 103 K CA 0.982 57.268 56.287 -0.003 0.000 0.931 103 K CB -0.230 32.276 32.500 0.010 0.000 0.714 103 K HN 0.254 nan 8.250 nan 0.000 0.440 104 A N 1.830 124.664 122.820 0.023 0.000 1.858 104 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 104 A C 2.172 179.762 177.584 0.010 0.000 1.190 104 A CA 1.390 53.444 52.037 0.030 0.000 0.617 104 A CB -0.733 18.304 19.000 0.062 0.000 0.827 104 A HN 0.339 nan 8.150 nan 0.000 0.443 105 I N -0.467 120.096 120.570 -0.011 0.000 2.315 105 I HA -0.290 3.878 4.170 -0.004 0.000 0.251 105 I C 2.034 178.077 176.117 -0.123 0.000 1.125 105 I CA 1.695 62.949 61.300 -0.077 0.000 1.392 105 I CB -0.161 37.683 38.000 -0.259 0.000 1.065 105 I HN 0.318 nan 8.210 nan 0.000 0.424 106 K N -0.085 120.244 120.400 -0.118 0.000 2.360 106 K HA -0.171 4.147 4.320 -0.004 0.000 0.201 106 K C 2.184 178.756 176.600 -0.046 0.000 1.046 106 K CA 1.192 57.421 56.287 -0.097 0.000 0.940 106 K CB -0.125 32.320 32.500 -0.091 0.000 0.748 106 K HN 0.306 nan 8.250 nan 0.000 0.465 107 S N 1.061 116.744 115.700 -0.027 0.000 2.329 107 S HA -0.027 4.441 4.470 -0.004 0.000 0.215 107 S C -0.917 173.684 174.600 0.001 0.000 1.031 107 S CA 0.757 58.955 58.200 -0.003 0.000 0.985 107 S CB -0.608 62.598 63.200 0.009 0.000 0.917 107 S HN 0.115 nan 8.310 nan 0.000 0.441 108 P HA -0.039 nan 4.420 nan 0.000 0.220 108 P C 1.491 178.762 177.300 -0.049 0.000 1.148 108 P CA 0.884 63.988 63.100 0.008 0.000 0.803 108 P CB -0.225 31.525 31.700 0.084 0.000 0.782 109 L N -0.493 120.676 121.223 -0.091 0.000 2.083 109 L HA -0.126 4.212 4.340 -0.004 0.000 0.209 109 L C 2.723 179.684 176.870 0.151 0.000 1.083 109 L CA 1.499 56.325 54.840 -0.023 0.000 0.752 109 L CB -1.108 40.964 42.059 0.021 0.000 0.899 109 L HN -0.035 nan 8.230 nan 0.000 0.433 110 A N -0.016 122.868 122.820 0.108 0.000 1.930 110 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 110 A C 2.117 179.762 177.584 0.102 0.000 1.175 110 A CA 1.394 53.512 52.037 0.135 0.000 0.627 110 A CB -0.340 18.702 19.000 0.071 0.000 0.815 110 A HN 0.448 nan 8.150 nan 0.000 0.443 111 E N -0.220 120.006 120.200 0.043 0.000 2.150 111 E HA -0.122 4.226 4.350 -0.004 0.000 0.193 111 E C 1.771 178.349 176.600 -0.036 0.000 0.985 111 E CA 0.962 57.365 56.400 0.005 0.000 0.814 111 E CB -0.269 29.422 29.700 -0.015 0.000 0.752 111 E HN 0.707 nan 8.360 nan 0.000 0.466 112 I N 0.646 121.188 120.570 -0.046 0.000 2.142 112 I HA -0.289 3.879 4.170 -0.004 0.000 0.240 112 I C 2.664 178.702 176.117 -0.130 0.000 1.078 112 I CA 0.941 62.155 61.300 -0.143 0.000 1.343 112 I CB -0.381 37.553 38.000 -0.111 0.000 1.046 112 I HN 0.089 nan 8.210 nan 0.000 0.405 113 S N 0.467 116.207 115.700 0.067 0.000 2.387 113 S HA -0.164 4.304 4.470 -0.004 0.000 0.230 113 S C 2.040 176.772 174.600 0.219 0.000 1.035 113 S CA 1.570 59.906 58.200 0.227 0.000 1.014 113 S CB -0.270 63.249 63.200 0.530 0.000 0.836 113 S HN 0.250 nan 8.310 nan 0.000 0.466 114 V N 1.537 121.529 119.914 0.130 0.000 2.358 114 V HA -0.108 4.010 4.120 -0.004 0.000 0.246 114 V C 2.512 178.635 176.094 0.050 0.000 1.047 114 V CA 1.855 64.224 62.300 0.115 0.000 1.035 114 V CB -0.553 31.305 31.823 0.060 0.000 0.658 114 V HN 0.467 nan 8.190 nan 0.000 0.452 115 K N -0.260 120.099 120.400 -0.068 0.000 2.057 115 K HA -0.143 4.174 4.320 -0.004 0.000 0.207 115 K C 2.116 178.653 176.600 -0.105 0.000 1.049 115 K CA 1.410 57.614 56.287 -0.139 0.000 0.931 115 K CB -0.496 31.789 32.500 -0.358 0.000 0.714 115 K HN 0.300 nan 8.250 nan 0.000 0.440 116 V N 1.003 120.806 119.914 -0.185 0.000 2.231 116 V HA -0.268 3.849 4.120 -0.004 0.000 0.248 116 V C 2.068 178.057 176.094 -0.175 0.000 1.054 116 V CA 1.952 64.070 62.300 -0.304 0.000 1.015 116 V CB -0.504 30.828 31.823 -0.818 0.000 0.638 116 V HN 0.174 nan 8.190 nan 0.000 0.444 117 F N 0.419 120.437 119.950 0.114 0.000 2.259 117 F HA -0.066 4.459 4.527 -0.004 0.000 0.298 117 F C 2.281 178.204 175.800 0.205 0.000 1.088 117 F CA 1.175 59.322 58.000 0.246 0.000 1.358 117 F CB -0.711 38.364 39.000 0.124 0.000 1.040 117 F HN 0.190 nan 8.300 nan 0.000 0.505 118 N N 0.498 119.333 118.700 0.225 0.000 2.223 118 N HA -0.169 4.569 4.740 -0.004 0.000 0.185 118 N C 1.602 177.162 175.510 0.083 0.000 1.016 118 N CA 1.123 54.252 53.050 0.132 0.000 0.863 118 N CB -0.420 38.103 38.487 0.059 0.000 0.983 118 N HN 0.394 nan 8.380 nan 0.000 0.429 119 E N -0.823 119.381 120.200 0.006 0.000 2.265 119 E HA -0.094 4.254 4.350 -0.004 0.000 0.196 119 E C 0.917 177.393 176.600 -0.208 0.000 0.996 119 E CA 0.538 56.853 56.400 -0.142 0.000 0.832 119 E CB -0.142 29.394 29.700 -0.274 0.000 0.756 119 E HN 0.399 nan 8.360 nan 0.000 0.491 120 F N 0.582 120.525 119.950 -0.011 0.000 2.615 120 F HA 0.064 4.589 4.527 -0.003 0.000 0.297 120 F C 0.352 176.161 175.800 0.014 0.000 1.124 120 F CA 0.304 58.303 58.000 -0.001 0.000 1.451 120 F CB -0.283 38.734 39.000 0.028 0.000 1.103 120 F HN -0.127 nan 8.300 nan 0.000 0.569 121 N N 1.041 119.843 118.700 0.171 0.000 2.696 121 N HA -0.209 4.529 4.740 -0.004 0.000 0.256 121 N C -0.744 174.827 175.510 0.102 0.000 1.031 121 N CA 0.424 53.537 53.050 0.104 0.000 0.730 121 N CB -1.394 37.125 38.487 0.052 0.000 0.894 121 N HN 0.406 nan 8.380 nan 0.000 0.544 122 I N -3.171 117.468 120.570 0.116 0.000 2.863 122 I HA 0.630 4.798 4.170 -0.004 0.000 0.311 122 I C 0.867 177.017 176.117 0.055 0.000 1.026 122 I CA -1.060 60.285 61.300 0.076 0.000 1.077 122 I CB 1.795 39.836 38.000 0.067 0.000 1.262 122 I HN 0.088 nan 8.210 nan 0.000 0.461 123 S N 1.666 117.386 115.700 0.033 0.000 2.624 123 S HA 0.259 4.726 4.470 -0.004 0.000 0.263 123 S C 0.656 175.265 174.600 0.016 0.000 1.287 123 S CA -0.285 57.929 58.200 0.023 0.000 0.990 123 S CB 1.240 64.449 63.200 0.015 0.000 0.950 123 S HN 0.750 nan 8.310 nan 0.000 0.561 124 E N 0.375 120.582 120.200 0.011 0.000 2.153 124 E HA -0.085 4.263 4.350 -0.004 0.000 0.194 124 E C 2.144 178.741 176.600 -0.005 0.000 0.988 124 E CA 1.040 57.441 56.400 0.002 0.000 0.811 124 E CB -0.162 29.539 29.700 0.002 0.000 0.746 124 E HN 0.666 nan 8.360 nan 0.000 0.466 125 R N 0.938 121.437 120.500 -0.002 0.000 2.066 125 R HA -0.142 4.196 4.340 -0.004 0.000 0.232 125 R C 1.824 178.118 176.300 -0.009 0.000 1.131 125 R CA 1.520 57.617 56.100 -0.005 0.000 0.955 125 R CB 0.011 30.311 30.300 -0.001 0.000 0.851 125 R HN 0.190 nan 8.270 nan 0.000 0.432 126 E N -0.034 120.162 120.200 -0.007 0.000 2.110 126 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 126 E C 1.922 178.506 176.600 -0.026 0.000 0.988 126 E CA 1.191 57.584 56.400 -0.013 0.000 0.804 126 E CB -0.109 29.589 29.700 -0.005 0.000 0.745 126 E HN 0.448 nan 8.360 nan 0.000 0.458 127 A N 0.919 123.724 122.820 -0.025 0.000 1.902 127 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 127 A C 2.329 179.881 177.584 -0.053 0.000 1.181 127 A CA 1.620 53.628 52.037 -0.048 0.000 0.623 127 A CB -0.403 18.569 19.000 -0.046 0.000 0.818 127 A HN 0.120 nan 8.150 nan 0.000 0.443 128 S N 0.043 115.722 115.700 -0.036 0.000 2.383 128 S HA -0.138 4.330 4.470 -0.004 0.000 0.227 128 S C 1.608 176.192 174.600 -0.027 0.000 1.026 128 S CA 1.443 59.625 58.200 -0.030 0.000 0.981 128 S CB -0.432 62.756 63.200 -0.019 0.000 0.818 128 S HN 0.617 nan 8.310 nan 0.000 0.472 129 D N 1.459 121.844 120.400 -0.025 0.000 2.104 129 D HA -0.032 4.605 4.640 -0.004 0.000 0.194 129 D C 1.776 178.057 176.300 -0.032 0.000 0.994 129 D CA 0.863 54.850 54.000 -0.023 0.000 0.830 129 D CB -0.295 40.491 40.800 -0.023 0.000 0.959 129 D HN 0.323 nan 8.370 nan 0.000 0.452 130 I N 0.290 120.831 120.570 -0.049 0.000 2.179 130 I HA -0.230 3.938 4.170 -0.004 0.000 0.242 130 I C 2.221 178.309 176.117 -0.049 0.000 1.088 130 I CA 0.749 62.009 61.300 -0.067 0.000 1.357 130 I CB -0.151 37.793 38.000 -0.093 0.000 1.051 130 I HN 0.022 nan 8.210 nan 0.000 0.409 131 I N 0.771 121.312 120.570 -0.048 0.000 2.142 131 I HA -0.328 3.840 4.170 -0.004 0.000 0.240 131 I C 2.131 178.245 176.117 -0.004 0.000 1.078 131 I CA 1.893 63.173 61.300 -0.034 0.000 1.343 131 I CB -0.637 37.336 38.000 -0.046 0.000 1.046 131 I HN 0.301 nan 8.210 nan 0.000 0.405 132 N N 0.857 119.555 118.700 -0.005 0.000 2.069 132 N HA -0.207 4.531 4.740 -0.004 0.000 0.191 132 N C 1.572 177.100 175.510 0.029 0.000 1.031 132 N CA 1.417 54.474 53.050 0.011 0.000 0.852 132 N CB -0.198 38.292 38.487 0.005 0.000 1.018 132 N HN 0.323 nan 8.380 nan 0.000 0.423 133 N N 0.938 119.652 118.700 0.022 0.000 2.223 133 N HA -0.075 4.663 4.740 -0.004 0.000 0.185 133 N C 1.617 177.186 175.510 0.098 0.000 1.016 133 N CA 0.717 53.794 53.050 0.045 0.000 0.863 133 N CB -0.229 38.261 38.487 0.005 0.000 0.983 133 N HN 0.302 nan 8.380 nan 0.000 0.429 134 L N 0.296 121.566 121.223 0.080 0.000 2.240 134 L HA 0.043 4.381 4.340 -0.004 0.000 0.211 134 L C 2.329 179.297 176.870 0.164 0.000 1.106 134 L CA 0.470 55.400 54.840 0.149 0.000 0.793 134 L CB -0.125 41.991 42.059 0.095 0.000 0.927 134 L HN 0.101 nan 8.230 nan 0.000 0.446 135 R N 0.234 120.790 120.500 0.094 0.000 2.070 135 R HA -0.198 4.140 4.340 -0.004 0.000 0.233 135 R C 2.085 178.434 176.300 0.082 0.000 1.137 135 R CA 1.909 58.052 56.100 0.071 0.000 0.945 135 R CB -0.448 29.877 30.300 0.042 0.000 0.845 135 R HN 0.284 nan 8.270 nan 0.000 0.430 136 N N 0.524 119.278 118.700 0.090 0.000 2.069 136 N HA -0.218 4.520 4.740 -0.004 0.000 0.191 136 N C 1.526 177.098 175.510 0.104 0.000 1.031 136 N CA 1.333 54.433 53.050 0.082 0.000 0.852 136 N CB -0.280 38.256 38.487 0.083 0.000 1.018 136 N HN 0.113 nan 8.380 nan 0.000 0.423 137 F N 0.443 120.404 119.950 0.018 0.000 2.126 137 F HA -0.095 4.430 4.527 -0.003 0.000 0.299 137 F C 1.865 177.650 175.800 -0.026 0.000 1.096 137 F CA 1.052 59.061 58.000 0.014 0.000 1.255 137 F CB -0.281 38.761 39.000 0.070 0.000 0.997 137 F HN -0.079 nan 8.300 nan 0.000 0.479 138 V N -0.191 119.743 119.914 0.033 0.000 3.380 138 V HA -0.102 4.016 4.120 -0.004 0.000 0.268 138 V C 1.361 177.399 176.094 -0.095 0.000 1.168 138 V CA 0.636 62.889 62.300 -0.080 0.000 1.156 138 V CB -1.148 30.676 31.823 0.003 0.000 0.785 138 V HN 0.180 nan 8.190 nan 0.000 0.487 139 S N 0.000 115.657 115.700 -0.072 0.000 2.498 139 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 139 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 139 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517