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 1w3z_1_B DATA FIRST_RESID 70 DATA SEQUENCE ETIASELKAI GKELEDQKKE ENIQIAKIAK EKFDFLSTFK VGPYDLIDED DATA SEQUENCE IQXKIKRTLY SSLDYKKENI EKLKEILEIL KKNSEHYNII GRLIYHISWG DATA SEQUENCE IQFQIEQNLE LIQNGVENLS QEESKSLLXQ IKSNLEIKQR LKKTLNETLK DATA SEQUENCE VYNQNTQDNE KILAEHFNKY YKDFDTLKPA 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.596 176.600 -0.006 0.000 1.382 70 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 70 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 71 T N 2.028 116.578 114.554 -0.006 0.000 4.210 71 T HA 0.085 4.435 4.350 -0.000 0.000 0.247 71 T C 1.374 176.069 174.700 -0.008 0.000 0.883 71 T CA 0.473 62.569 62.100 -0.007 0.000 0.927 71 T CB -1.021 67.843 68.868 -0.006 0.000 1.271 71 T HN 0.288 nan 8.240 nan 0.000 0.692 72 I N 0.753 121.318 120.570 -0.008 0.000 2.361 72 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 72 I C 2.374 178.485 176.117 -0.011 0.000 1.133 72 I CA 1.359 62.653 61.300 -0.009 0.000 1.413 72 I CB -0.341 37.654 38.000 -0.010 0.000 1.073 72 I HN 0.517 nan 8.210 nan 0.000 0.424 73 A N 0.097 122.911 122.820 -0.010 0.000 1.933 73 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 73 A C 2.470 180.047 177.584 -0.011 0.000 1.175 73 A CA 2.052 54.083 52.037 -0.011 0.000 0.628 73 A CB -0.868 18.126 19.000 -0.010 0.000 0.814 73 A HN 0.605 nan 8.150 nan 0.000 0.444 74 S N -0.421 115.273 115.700 -0.010 0.000 2.387 74 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 74 S C 1.752 176.346 174.600 -0.010 0.000 1.026 74 S CA 1.355 59.549 58.200 -0.009 0.000 0.972 74 S CB -0.422 62.774 63.200 -0.008 0.000 0.814 74 S HN 0.635 nan 8.310 nan 0.000 0.477 75 E N 0.551 120.745 120.200 -0.010 0.000 2.017 75 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 75 E C 2.074 178.667 176.600 -0.013 0.000 0.997 75 E CA 1.252 57.646 56.400 -0.011 0.000 0.804 75 E CB -0.305 29.389 29.700 -0.010 0.000 0.757 75 E HN 0.326 nan 8.360 nan 0.000 0.448 76 L N 1.888 123.103 121.223 -0.014 0.000 1.978 76 L HA -0.268 4.071 4.340 -0.000 0.000 0.218 76 L C 2.155 179.014 176.870 -0.017 0.000 1.075 76 L CA 1.843 56.673 54.840 -0.017 0.000 0.767 76 L CB -0.880 41.169 42.059 -0.018 0.000 0.890 76 L HN 0.074 nan 8.230 nan 0.000 0.434 77 K N -0.939 119.452 120.400 -0.016 0.000 2.160 77 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 77 K C 1.946 178.538 176.600 -0.014 0.000 1.047 77 K CA 1.460 57.738 56.287 -0.015 0.000 0.930 77 K CB -0.359 32.133 32.500 -0.013 0.000 0.720 77 K HN 0.404 nan 8.250 nan 0.000 0.450 78 A N 2.009 124.821 122.820 -0.013 0.000 1.840 78 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 78 A C 2.117 179.694 177.584 -0.013 0.000 1.198 78 A CA 0.708 52.738 52.037 -0.011 0.000 0.608 78 A CB -0.515 18.479 19.000 -0.010 0.000 0.839 78 A HN 0.135 nan 8.150 nan 0.000 0.443 79 I N 0.546 121.108 120.570 -0.014 0.000 2.290 79 I HA -0.263 3.907 4.170 -0.000 0.000 0.253 79 I C 2.265 178.371 176.117 -0.018 0.000 1.112 79 I CA 1.855 63.146 61.300 -0.016 0.000 1.377 79 I CB -1.361 36.628 38.000 -0.018 0.000 1.060 79 I HN 0.354 nan 8.210 nan 0.000 0.428 80 G N -0.040 108.748 108.800 -0.020 0.000 2.403 80 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.216 80 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.216 80 G C 1.694 176.583 174.900 -0.019 0.000 1.154 80 G CA 0.815 45.901 45.100 -0.023 0.000 0.784 80 G HN 0.305 nan 8.290 nan 0.000 0.538 81 K N 0.935 121.326 120.400 -0.015 0.000 2.097 81 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 81 K C 2.183 178.777 176.600 -0.011 0.000 1.050 81 K CA 1.443 57.722 56.287 -0.012 0.000 0.938 81 K CB -0.319 32.174 32.500 -0.011 0.000 0.718 81 K HN 0.367 nan 8.250 nan 0.000 0.442 82 E N 0.285 120.479 120.200 -0.010 0.000 2.038 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 82 E C 1.831 178.426 176.600 -0.008 0.000 1.000 82 E CA 1.831 58.227 56.400 -0.008 0.000 0.803 82 E CB -0.212 29.483 29.700 -0.008 0.000 0.750 82 E HN 0.486 nan 8.360 nan 0.000 0.448 83 L N -0.656 120.560 121.223 -0.012 0.000 2.313 83 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 83 L C 2.099 178.961 176.870 -0.013 0.000 1.119 83 L CA 1.152 55.984 54.840 -0.013 0.000 0.809 83 L CB -0.305 41.741 42.059 -0.022 0.000 0.933 83 L HN -0.001 nan 8.230 nan 0.000 0.449 84 E N 1.078 121.269 120.200 -0.014 0.000 2.208 84 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 84 E C 1.637 178.233 176.600 -0.007 0.000 0.988 84 E CA 1.227 57.620 56.400 -0.013 0.000 0.828 84 E CB -0.011 29.679 29.700 -0.016 0.000 0.763 84 E HN 0.475 nan 8.360 nan 0.000 0.478 85 D N 0.136 120.533 120.400 -0.005 0.000 2.091 85 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 85 D C 1.744 178.047 176.300 0.005 0.000 0.980 85 D CA 1.138 55.138 54.000 -0.001 0.000 0.831 85 D CB -0.442 40.357 40.800 -0.001 0.000 0.987 85 D HN 0.336 nan 8.370 nan 0.000 0.460 86 Q N 1.022 120.828 119.800 0.010 0.000 2.142 86 Q HA -0.292 4.048 4.340 -0.000 0.000 0.213 86 Q C 1.999 178.017 176.000 0.029 0.000 1.004 86 Q CA 2.082 57.899 55.803 0.023 0.000 0.883 86 Q CB 0.002 28.751 28.738 0.018 0.000 0.939 86 Q HN 0.004 nan 8.270 nan 0.000 0.413 87 K N 0.116 120.525 120.400 0.016 0.000 2.063 87 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 87 K C 2.024 178.633 176.600 0.015 0.000 1.048 87 K CA 1.891 58.188 56.287 0.016 0.000 0.928 87 K CB 0.057 32.558 32.500 0.002 0.000 0.713 87 K HN 0.088 nan 8.250 nan 0.000 0.442 88 K N 0.183 120.586 120.400 0.006 0.000 2.057 88 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 88 K C 1.993 178.588 176.600 -0.008 0.000 1.049 88 K CA 1.835 58.121 56.287 -0.002 0.000 0.931 88 K CB -0.038 32.458 32.500 -0.006 0.000 0.714 88 K HN 0.326 nan 8.250 nan 0.000 0.440 89 E N 1.360 121.557 120.200 -0.005 0.000 2.072 89 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 89 E C 1.618 178.194 176.600 -0.041 0.000 0.985 89 E CA 1.640 58.025 56.400 -0.025 0.000 0.801 89 E CB -0.243 29.448 29.700 -0.014 0.000 0.750 89 E HN 0.443 nan 8.360 nan 0.000 0.452 90 E N 0.486 120.704 120.200 0.030 0.000 2.077 90 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 90 E C 1.789 178.405 176.600 0.026 0.000 0.989 90 E CA 1.256 57.707 56.400 0.086 0.000 0.800 90 E CB -0.440 29.380 29.700 0.200 0.000 0.746 90 E HN 0.175 nan 8.360 nan 0.000 0.452 91 N N 1.100 119.809 118.700 0.015 0.000 2.094 91 N HA -0.143 4.596 4.740 -0.000 0.000 0.191 91 N C 1.806 177.300 175.510 -0.027 0.000 1.023 91 N CA 1.246 54.298 53.050 0.004 0.000 0.857 91 N CB -0.228 38.260 38.487 0.001 0.000 1.013 91 N HN 0.260 nan 8.380 nan 0.000 0.426 92 I N 0.796 121.334 120.570 -0.053 0.000 2.060 92 I HA -0.268 3.902 4.170 -0.000 0.000 0.233 92 I C 2.242 178.284 176.117 -0.125 0.000 1.054 92 I CA 1.027 62.280 61.300 -0.079 0.000 1.318 92 I CB -0.447 37.502 38.000 -0.086 0.000 1.054 92 I HN 0.085 nan 8.210 nan 0.000 0.395 93 Q N 0.436 120.101 119.800 -0.224 0.000 2.290 93 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 93 Q C 2.257 178.112 176.000 -0.242 0.000 0.991 93 Q CA 1.767 57.339 55.803 -0.385 0.000 0.893 93 Q CB -0.393 27.757 28.738 -0.980 0.000 0.913 93 Q HN 0.640 nan 8.270 nan 0.000 0.428 94 I N -0.310 120.197 120.570 -0.104 0.000 2.584 94 I HA -0.136 4.033 4.170 -0.000 0.000 0.255 94 I C 2.277 178.349 176.117 -0.074 0.000 1.145 94 I CA 0.616 61.903 61.300 -0.022 0.000 1.462 94 I CB -0.315 37.738 38.000 0.089 0.000 1.102 94 I HN 0.036 nan 8.210 nan 0.000 0.433 95 A N 1.315 124.096 122.820 -0.066 0.000 1.898 95 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 95 A C 2.372 179.909 177.584 -0.078 0.000 1.181 95 A CA 1.889 53.891 52.037 -0.057 0.000 0.620 95 A CB -0.487 18.488 19.000 -0.042 0.000 0.819 95 A HN 0.377 nan 8.150 nan 0.000 0.442 96 K N -0.029 120.315 120.400 -0.093 0.000 2.063 96 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 96 K C 1.743 178.279 176.600 -0.107 0.000 1.048 96 K CA 1.856 58.096 56.287 -0.078 0.000 0.928 96 K CB -0.386 32.068 32.500 -0.078 0.000 0.713 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 I N 1.149 121.576 120.570 -0.238 0.000 2.286 97 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 97 I C 2.460 178.313 176.117 -0.440 0.000 1.115 97 I CA 1.131 62.099 61.300 -0.553 0.000 1.392 97 I CB -0.308 37.136 38.000 -0.927 0.000 1.065 97 I HN 0.305 nan 8.210 nan 0.000 0.418 98 A N 0.456 123.134 122.820 -0.237 0.000 2.066 98 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 98 A C 2.235 179.787 177.584 -0.054 0.000 1.157 98 A CA 1.419 53.382 52.037 -0.124 0.000 0.670 98 A CB -0.292 18.667 19.000 -0.069 0.000 0.804 98 A HN 0.253 nan 8.150 nan 0.000 0.453 99 K N 0.422 120.795 120.400 -0.045 0.000 2.155 99 K HA -0.043 4.276 4.320 -0.000 0.000 0.203 99 K C 1.397 178.022 176.600 0.042 0.000 1.052 99 K CA 1.656 57.942 56.287 -0.001 0.000 0.948 99 K CB -0.151 32.347 32.500 -0.005 0.000 0.728 99 K HN 0.501 nan 8.250 nan 0.000 0.448 100 E N -0.029 120.221 120.200 0.084 0.000 2.479 100 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 100 E C -0.592 176.172 176.600 0.273 0.000 1.049 100 E CA -0.123 56.397 56.400 0.198 0.000 0.870 100 E CB 0.475 30.383 29.700 0.346 0.000 0.944 100 E HN -0.009 nan 8.360 nan 0.000 0.492 101 K N 0.044 120.540 120.400 0.159 0.000 3.619 101 K HA -0.197 4.122 4.320 -0.000 0.000 0.275 101 K C -0.753 176.023 176.600 0.293 0.000 0.993 101 K CA 0.470 56.849 56.287 0.153 0.000 0.787 101 K CB -1.908 30.663 32.500 0.118 0.000 1.431 101 K HN 0.447 nan 8.250 nan 0.000 0.451 102 F N -1.676 118.293 119.950 0.031 0.000 2.901 102 F HA 0.321 4.848 4.527 -0.000 0.000 0.329 102 F C 0.282 176.151 175.800 0.114 0.000 1.185 102 F CA -0.949 57.092 58.000 0.069 0.000 1.114 102 F CB 0.344 39.370 39.000 0.042 0.000 1.199 102 F HN 0.022 nan 8.300 nan 0.000 0.513 103 D N 2.500 122.810 120.400 -0.149 0.000 2.545 103 D HA -0.012 4.628 4.640 -0.000 0.000 0.227 103 D C 1.326 177.712 176.300 0.142 0.000 1.150 103 D CA -0.315 53.636 54.000 -0.082 0.000 1.046 103 D CB -0.398 40.332 40.800 -0.116 0.000 1.098 103 D HN 0.445 nan 8.370 nan 0.000 0.502 104 F N 1.099 121.154 119.950 0.174 0.000 2.293 104 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 104 F C 1.202 177.117 175.800 0.191 0.000 1.086 104 F CA 0.427 58.536 58.000 0.183 0.000 1.375 104 F CB -0.390 38.728 39.000 0.197 0.000 1.045 104 F HN 0.185 nan 8.300 nan 0.000 0.516 105 L N 1.083 121.956 121.223 -0.583 0.000 2.456 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 105 L C 2.670 179.458 176.870 -0.137 0.000 1.148 105 L CA 1.027 55.529 54.840 -0.562 0.000 0.825 105 L CB -0.723 40.865 42.059 -0.784 0.000 0.937 105 L HN 0.472 nan 8.230 nan 0.000 0.450 106 S N -1.722 113.963 115.700 -0.025 0.000 2.402 106 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 106 S C 1.902 176.539 174.600 0.062 0.000 1.021 106 S CA 1.409 59.625 58.200 0.025 0.000 0.974 106 S CB -0.505 62.719 63.200 0.040 0.000 0.800 106 S HN 0.558 nan 8.310 nan 0.000 0.484 107 T N -2.500 112.121 114.554 0.111 0.000 2.990 107 T HA 0.315 4.665 4.350 -0.000 0.000 0.249 107 T C 0.281 175.068 174.700 0.146 0.000 1.039 107 T CA -0.647 61.522 62.100 0.114 0.000 1.036 107 T CB -0.767 68.169 68.868 0.113 0.000 0.994 107 T HN 0.218 nan 8.240 nan 0.000 0.489 108 F N 4.556 124.543 119.950 0.061 0.000 2.580 108 F HA 0.229 4.756 4.527 -0.000 0.000 0.398 108 F C 0.390 176.210 175.800 0.033 0.000 1.023 108 F CA -0.250 57.799 58.000 0.082 0.000 1.188 108 F CB 0.298 39.358 39.000 0.099 0.000 1.005 108 F HN 0.200 nan 8.300 nan 0.000 0.546 109 K N 4.737 124.920 120.400 -0.362 0.000 2.318 109 K HA 0.538 4.857 4.320 -0.000 0.000 0.249 109 K C -0.140 176.155 176.600 -0.508 0.000 0.942 109 K CA -1.021 55.127 56.287 -0.232 0.000 0.808 109 K CB 2.080 34.495 32.500 -0.141 0.000 1.189 109 K HN 0.358 nan 8.250 nan 0.000 0.428 110 V N 1.216 120.998 119.914 -0.220 0.000 2.283 110 V HA -0.051 4.069 4.120 -0.000 0.000 0.243 110 V C 1.095 176.878 176.094 -0.518 0.000 1.039 110 V CA 1.993 64.136 62.300 -0.261 0.000 1.016 110 V CB -0.101 31.697 31.823 -0.042 0.000 0.650 110 V HN 0.961 nan 8.190 nan 0.000 0.449 111 G N -1.223 107.296 108.800 -0.469 0.000 2.471 111 G HA2 0.479 4.439 3.960 -0.000 0.000 0.332 111 G HA3 0.479 4.439 3.960 -0.000 0.000 0.332 111 G C -1.535 173.241 174.900 -0.207 0.000 1.176 111 G CA -0.489 44.330 45.100 -0.469 0.000 0.949 111 G HN 0.190 nan 8.290 nan 0.000 0.488 112 P HA -0.240 nan 4.420 nan 0.000 0.210 112 P C 0.971 178.235 177.300 -0.061 0.000 1.151 112 P CA 2.842 65.909 63.100 -0.055 0.000 0.949 112 P CB -0.260 31.436 31.700 -0.008 0.000 0.786 113 Y N -0.263 120.007 120.300 -0.051 0.000 2.883 113 Y HA 0.405 4.955 4.550 -0.000 0.000 0.385 113 Y C 0.150 176.016 175.900 -0.057 0.000 1.067 113 Y CA -1.198 56.875 58.100 -0.046 0.000 1.682 113 Y CB -1.284 nan 38.460 nan 0.000 1.606 113 Y HN -0.005 nan 8.280 nan 0.000 0.508 114 D N 1.700 122.057 120.400 -0.072 0.000 2.210 114 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 114 D C 0.470 176.735 176.300 -0.058 0.000 1.062 114 D CA -0.135 53.820 54.000 -0.076 0.000 0.891 114 D CB 2.275 43.023 40.800 -0.086 0.000 1.186 114 D HN 0.743 nan 8.370 nan 0.000 0.432 115 L N -0.257 120.926 121.223 -0.066 0.000 2.417 115 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 115 L C -0.589 176.255 176.870 -0.044 0.000 1.158 115 L CA -0.357 54.450 54.840 -0.053 0.000 0.819 115 L CB 0.637 42.658 42.059 -0.063 0.000 1.112 115 L HN 0.213 nan 8.230 nan 0.000 0.458 116 I N 3.525 124.082 120.570 -0.022 0.000 2.411 116 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 116 I C -0.720 175.397 176.117 -0.001 0.000 1.012 116 I CA -0.314 60.986 61.300 0.001 0.000 1.119 116 I CB 1.627 39.640 38.000 0.022 0.000 1.261 116 I HN 0.736 nan 8.210 nan 0.000 0.448 117 D N 6.699 127.096 120.400 -0.005 0.000 2.274 117 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 117 D C 1.118 177.435 176.300 0.029 0.000 1.104 117 D CA -0.186 53.816 54.000 0.003 0.000 0.840 117 D CB 1.488 42.278 40.800 -0.017 0.000 1.100 117 D HN 0.649 nan 8.370 nan 0.000 0.477 118 E N 3.259 123.477 120.200 0.030 0.000 2.065 118 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 118 E C 0.823 177.455 176.600 0.055 0.000 1.016 118 E CA 1.295 57.717 56.400 0.036 0.000 0.818 118 E CB -0.036 29.683 29.700 0.031 0.000 0.749 118 E HN 0.511 nan 8.360 nan 0.000 0.453 119 D N 0.909 121.351 120.400 0.070 0.000 2.117 119 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 119 D C 2.229 178.626 176.300 0.162 0.000 0.987 119 D CA 1.092 55.155 54.000 0.105 0.000 0.829 119 D CB -0.140 40.730 40.800 0.116 0.000 0.961 119 D HN 0.278 nan 8.370 nan 0.000 0.460 120 I N 0.903 121.571 120.570 0.163 0.000 2.315 120 I HA -0.171 3.998 4.170 -0.000 0.000 0.248 120 I C 1.478 177.717 176.117 0.204 0.000 1.117 120 I CA 0.713 62.154 61.300 0.235 0.000 1.404 120 I CB -0.057 37.959 38.000 0.027 0.000 1.071 120 I HN -0.019 nan 8.210 nan 0.000 0.419 124 I N 2.703 123.272 120.570 -0.002 0.000 2.264 124 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 124 I C 1.959 177.892 176.117 -0.307 0.000 1.111 124 I CA 1.527 62.748 61.300 -0.131 0.000 1.382 124 I CB -0.453 37.448 38.000 -0.164 0.000 1.060 124 I HN 0.193 nan 8.210 nan 0.000 0.418 125 K N 0.760 120.957 120.400 -0.339 0.000 2.097 125 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 125 K C 2.273 178.683 176.600 -0.317 0.000 1.050 125 K CA 0.891 56.821 56.287 -0.596 0.000 0.938 125 K CB -0.197 32.109 32.500 -0.323 0.000 0.718 125 K HN 0.320 nan 8.250 nan 0.000 0.442 126 R N 0.354 120.786 120.500 -0.114 0.000 2.094 126 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 126 R C 2.691 178.950 176.300 -0.068 0.000 1.137 126 R CA 2.213 58.300 56.100 -0.021 0.000 0.943 126 R CB -0.751 29.543 30.300 -0.011 0.000 0.850 126 R HN 0.337 nan 8.270 nan 0.000 0.433 127 T N -0.131 114.353 114.554 -0.116 0.000 2.942 127 T HA 0.032 4.382 4.350 -0.000 0.000 0.265 127 T C 1.990 176.598 174.700 -0.153 0.000 1.062 127 T CA 0.517 62.546 62.100 -0.118 0.000 1.139 127 T CB 0.065 68.874 68.868 -0.099 0.000 0.883 127 T HN 0.084 nan 8.240 nan 0.000 0.468 128 L N -0.805 120.279 121.223 -0.232 0.000 2.068 128 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 128 L C 2.625 179.418 176.870 -0.129 0.000 1.076 128 L CA 1.278 55.979 54.840 -0.232 0.000 0.753 128 L CB -0.646 41.202 42.059 -0.352 0.000 0.910 128 L HN 0.258 nan 8.230 nan 0.000 0.439 129 Y N -0.344 119.870 120.300 -0.144 0.000 2.352 129 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 129 Y C 2.965 178.585 175.900 -0.466 0.000 1.136 129 Y CA 0.483 58.485 58.100 -0.164 0.000 1.227 129 Y CB -0.852 37.587 38.460 -0.035 0.000 0.991 129 Y HN 0.092 nan 8.280 nan 0.000 0.545 130 S N -0.636 114.878 115.700 -0.309 0.000 2.345 130 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 130 S C 2.217 176.609 174.600 -0.346 0.000 1.031 130 S CA 1.351 59.234 58.200 -0.528 0.000 0.984 130 S CB -0.266 62.800 63.200 -0.224 0.000 0.874 130 S HN 0.498 nan 8.310 nan 0.000 0.451 131 S N 1.495 117.083 115.700 -0.186 0.000 2.419 131 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 131 S C 1.310 175.853 174.600 -0.096 0.000 1.016 131 S CA 0.715 58.845 58.200 -0.116 0.000 0.974 131 S CB -0.213 62.937 63.200 -0.083 0.000 0.786 131 S HN 0.237 nan 8.310 nan 0.000 0.492 132 L N 1.304 122.469 121.223 -0.097 0.000 2.558 132 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 132 L C 0.164 177.007 176.870 -0.046 0.000 1.128 132 L CA 0.665 55.487 54.840 -0.031 0.000 0.868 132 L CB -0.919 41.169 42.059 0.049 0.000 1.006 132 L HN 0.101 nan 8.230 nan 0.000 0.454 133 D N -1.494 118.804 120.400 -0.171 0.000 3.068 133 D HA -0.285 4.355 4.640 -0.000 0.000 0.218 133 D C 0.375 176.713 176.300 0.063 0.000 1.145 133 D CA 0.779 54.711 54.000 -0.114 0.000 0.896 133 D CB -1.369 39.440 40.800 0.016 0.000 1.105 133 D HN 0.413 nan 8.370 nan 0.000 0.423 134 Y N -2.509 117.845 120.300 0.090 0.000 4.899 134 Y HA -0.351 4.199 4.550 -0.000 0.000 0.241 134 Y C 0.901 176.874 175.900 0.122 0.000 0.976 134 Y CA 1.416 59.564 58.100 0.079 0.000 1.952 134 Y CB -1.791 36.697 38.460 0.046 0.000 1.496 134 Y HN 0.184 nan 8.280 nan 0.000 0.545 135 K N 2.581 123.108 120.400 0.212 0.000 2.436 135 K HA 0.005 4.325 4.320 -0.000 0.000 0.282 135 K C 1.208 177.899 176.600 0.153 0.000 1.044 135 K CA 0.042 56.418 56.287 0.148 0.000 1.028 135 K CB 0.821 33.372 32.500 0.084 0.000 0.919 135 K HN 0.227 nan 8.250 nan 0.000 0.474 136 K N 3.844 124.266 120.400 0.037 0.000 2.103 136 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 136 K C 1.490 178.026 176.600 -0.106 0.000 1.048 136 K CA 1.533 57.678 56.287 -0.238 0.000 0.930 136 K CB 0.170 32.017 32.500 -1.087 0.000 0.716 136 K HN 0.605 nan 8.250 nan 0.000 0.444 137 E N 0.437 120.594 120.200 -0.072 0.000 2.058 137 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 137 E C 1.550 178.164 176.600 0.023 0.000 0.997 137 E CA 1.327 57.710 56.400 -0.029 0.000 0.801 137 E CB 0.048 29.738 29.700 -0.017 0.000 0.746 137 E HN 0.375 nan 8.360 nan 0.000 0.450 138 N N 0.208 118.939 118.700 0.051 0.000 2.333 138 N HA -0.031 4.708 4.740 -0.000 0.000 0.178 138 N C 1.956 177.521 175.510 0.091 0.000 1.018 138 N CA 0.464 53.551 53.050 0.063 0.000 0.882 138 N CB -0.127 38.395 38.487 0.059 0.000 0.984 138 N HN 0.218 nan 8.380 nan 0.000 0.434 139 I N 1.457 122.127 120.570 0.168 0.000 2.226 139 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 139 I C 2.144 178.368 176.117 0.178 0.000 1.100 139 I CA 1.025 62.499 61.300 0.291 0.000 1.374 139 I CB -0.034 38.232 38.000 0.443 0.000 1.057 139 I HN 0.045 nan 8.210 nan 0.000 0.413 140 E N 0.995 121.257 120.200 0.105 0.000 2.051 140 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 140 E C 2.172 178.728 176.600 -0.075 0.000 0.991 140 E CA 1.279 57.682 56.400 0.005 0.000 0.799 140 E CB -0.212 29.492 29.700 0.007 0.000 0.748 140 E HN 0.461 nan 8.360 nan 0.000 0.449 141 K N 0.700 121.078 120.400 -0.036 0.000 2.103 141 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 141 K C 2.282 178.701 176.600 -0.303 0.000 1.048 141 K CA 0.616 56.842 56.287 -0.102 0.000 0.930 141 K CB -0.189 32.318 32.500 0.012 0.000 0.716 141 K HN 0.102 nan 8.250 nan 0.000 0.444 142 L N 1.569 122.679 121.223 -0.189 0.000 2.017 142 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 142 L C 2.514 179.196 176.870 -0.314 0.000 1.073 142 L CA 1.675 56.401 54.840 -0.191 0.000 0.745 142 L CB -0.386 41.678 42.059 0.009 0.000 0.894 142 L HN 0.215 nan 8.230 nan 0.000 0.432 143 K N 0.290 120.353 120.400 -0.562 0.000 2.063 143 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 143 K C 1.685 178.072 176.600 -0.354 0.000 1.048 143 K CA 2.041 57.800 56.287 -0.881 0.000 0.928 143 K CB -0.125 31.700 32.500 -1.125 0.000 0.713 143 K HN 0.474 nan 8.250 nan 0.000 0.442 144 E N 0.462 120.504 120.200 -0.263 0.000 2.077 144 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 144 E C 2.114 178.631 176.600 -0.138 0.000 0.989 144 E CA 1.510 57.830 56.400 -0.133 0.000 0.800 144 E CB -0.150 29.534 29.700 -0.027 0.000 0.746 144 E HN 0.341 nan 8.360 nan 0.000 0.452 145 I N 0.553 120.939 120.570 -0.306 0.000 2.179 145 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 145 I C 2.010 178.087 176.117 -0.067 0.000 1.088 145 I CA 0.657 61.813 61.300 -0.240 0.000 1.357 145 I CB -0.121 37.671 38.000 -0.346 0.000 1.051 145 I HN 0.110 nan 8.210 nan 0.000 0.409 146 L N 0.219 121.420 121.223 -0.037 0.000 1.994 146 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 146 L C 2.514 179.489 176.870 0.174 0.000 1.071 146 L CA 1.769 56.684 54.840 0.126 0.000 0.745 146 L CB -1.359 40.847 42.059 0.244 0.000 0.892 146 L HN 0.189 nan 8.230 nan 0.000 0.431 147 E N -0.104 120.168 120.200 0.120 0.000 2.065 147 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 147 E C 2.286 178.938 176.600 0.087 0.000 1.016 147 E CA 1.441 57.894 56.400 0.087 0.000 0.818 147 E CB -0.337 29.385 29.700 0.038 0.000 0.749 147 E HN 0.412 nan 8.360 nan 0.000 0.453 148 I N -0.159 120.455 120.570 0.074 0.000 2.208 148 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 148 I C 1.992 178.181 176.117 0.119 0.000 1.097 148 I CA 1.009 62.361 61.300 0.087 0.000 1.363 148 I CB -0.188 37.864 38.000 0.086 0.000 1.051 148 I HN 0.124 nan 8.210 nan 0.000 0.413 149 L N -0.095 121.204 121.223 0.126 0.000 2.313 149 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 149 L C 2.387 179.427 176.870 0.283 0.000 1.119 149 L CA 0.812 55.764 54.840 0.187 0.000 0.809 149 L CB -0.441 41.666 42.059 0.079 0.000 0.933 149 L HN 0.078 nan 8.230 nan 0.000 0.449 150 K N 0.239 120.779 120.400 0.233 0.000 2.147 150 K HA -0.189 4.130 4.320 -0.000 0.000 0.205 150 K C 2.042 178.775 176.600 0.222 0.000 1.049 150 K CA 1.079 57.538 56.287 0.286 0.000 0.936 150 K CB 0.071 32.676 32.500 0.174 0.000 0.722 150 K HN 0.079 nan 8.250 nan 0.000 0.446 151 K N 1.213 121.690 120.400 0.129 0.000 2.015 151 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 151 K C 0.857 177.434 176.600 -0.040 0.000 1.052 151 K CA 1.283 57.603 56.287 0.055 0.000 0.937 151 K CB -0.318 32.211 32.500 0.048 0.000 0.719 151 K HN 0.123 nan 8.250 nan 0.000 0.446 152 N N -0.847 117.802 118.700 -0.086 0.000 2.520 152 N HA -0.011 4.728 4.740 -0.000 0.000 0.273 152 N C 0.658 175.858 175.510 -0.517 0.000 1.155 152 N CA 0.117 52.985 53.050 -0.304 0.000 0.967 152 N CB 1.021 39.210 38.487 -0.496 0.000 1.092 152 N HN 0.156 nan 8.380 nan 0.000 0.457 153 S N 2.340 117.660 115.700 -0.633 0.000 2.489 153 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 153 S C 0.955 175.168 174.600 -0.644 0.000 0.995 153 S CA 0.633 58.205 58.200 -1.047 0.000 0.934 153 S CB -0.126 62.691 63.200 -0.638 0.000 0.771 153 S HN 0.689 nan 8.310 nan 0.000 0.522 154 E N 0.281 120.205 120.200 -0.460 0.000 2.418 154 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 154 E C 1.001 177.547 176.600 -0.091 0.000 1.026 154 E CA 0.787 57.023 56.400 -0.273 0.000 0.862 154 E CB -0.169 29.360 29.700 -0.285 0.000 0.799 154 E HN 0.833 nan 8.360 nan 0.000 0.518 155 H N -1.586 117.444 119.070 -0.066 0.000 2.575 155 H HA 0.045 4.601 4.556 -0.000 0.000 0.267 155 H C 1.130 176.570 175.328 0.188 0.000 0.966 155 H CA -0.388 55.690 56.048 0.050 0.000 1.165 155 H CB 0.421 30.214 29.762 0.052 0.000 1.433 155 H HN 0.079 nan 8.280 nan 0.000 0.544 156 Y N 1.590 121.969 120.300 0.131 0.000 2.081 156 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 156 Y C 2.446 178.408 175.900 0.104 0.000 1.163 156 Y CA 1.426 59.587 58.100 0.102 0.000 1.135 156 Y CB -0.882 37.614 38.460 0.059 0.000 0.970 156 Y HN 0.306 nan 8.280 nan 0.000 0.498 157 N N 0.024 118.879 118.700 0.258 0.000 2.025 157 N HA -0.203 4.537 4.740 -0.000 0.000 0.194 157 N C 1.760 177.355 175.510 0.142 0.000 1.044 157 N CA 1.446 54.594 53.050 0.163 0.000 0.851 157 N CB -0.468 38.086 38.487 0.111 0.000 1.036 157 N HN 0.144 nan 8.380 nan 0.000 0.422 158 I N 0.765 121.419 120.570 0.138 0.000 2.264 158 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 158 I C 1.665 177.840 176.117 0.098 0.000 1.111 158 I CA 1.061 62.422 61.300 0.102 0.000 1.382 158 I CB -0.409 37.640 38.000 0.081 0.000 1.060 158 I HN 0.331 nan 8.210 nan 0.000 0.418 159 I N -0.120 120.531 120.570 0.134 0.000 2.315 159 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 159 I C 2.507 178.669 176.117 0.074 0.000 1.117 159 I CA 1.315 62.684 61.300 0.114 0.000 1.404 159 I CB -1.068 37.045 38.000 0.188 0.000 1.071 159 I HN 0.315 nan 8.210 nan 0.000 0.419 160 G N 0.879 109.757 108.800 0.129 0.000 2.402 160 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 160 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 160 G C 1.771 176.763 174.900 0.154 0.000 1.162 160 G CA 0.252 45.462 45.100 0.184 0.000 0.777 160 G HN 0.249 nan 8.290 nan 0.000 0.539 161 R N -0.272 120.309 120.500 0.135 0.000 2.103 161 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 161 R C 2.495 178.869 176.300 0.125 0.000 1.142 161 R CA 1.364 57.557 56.100 0.156 0.000 0.960 161 R CB -0.758 29.610 30.300 0.114 0.000 0.858 161 R HN 0.441 nan 8.270 nan 0.000 0.439 162 L N 0.613 121.862 121.223 0.044 0.000 2.072 162 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 162 L C 2.027 178.844 176.870 -0.088 0.000 1.079 162 L CA 1.504 56.336 54.840 -0.014 0.000 0.752 162 L CB -0.184 41.853 42.059 -0.036 0.000 0.906 162 L HN -0.042 nan 8.230 nan 0.000 0.436 163 I N -1.584 118.873 120.570 -0.190 0.000 2.333 163 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 163 I C 1.750 177.604 176.117 -0.437 0.000 1.106 163 I CA 1.535 62.577 61.300 -0.430 0.000 1.411 163 I CB -0.524 37.050 38.000 -0.711 0.000 1.082 163 I HN 0.232 nan 8.210 nan 0.000 0.420 164 Y N -1.842 118.494 120.300 0.060 0.000 2.382 164 Y HA -0.041 4.509 4.550 -0.000 0.000 0.263 164 Y C 2.706 178.747 175.900 0.236 0.000 1.103 164 Y CA 0.827 58.979 58.100 0.088 0.000 1.223 164 Y CB -0.889 37.536 38.460 -0.058 0.000 1.124 164 Y HN 0.001 nan 8.280 nan 0.000 0.501 165 H N 0.692 119.925 119.070 0.272 0.000 2.400 165 H HA -0.211 4.344 4.556 -0.000 0.000 0.295 165 H C 1.572 177.012 175.328 0.185 0.000 1.118 165 H CA 2.474 58.655 56.048 0.221 0.000 1.256 165 H CB -0.290 29.553 29.762 0.135 0.000 1.365 165 H HN 0.297 nan 8.280 nan 0.000 0.502 166 I N -1.816 118.810 120.570 0.092 0.000 2.834 166 I HA -0.115 4.055 4.170 -0.000 0.000 0.239 166 I C 2.313 178.423 176.117 -0.011 0.000 1.073 166 I CA 0.843 62.128 61.300 -0.025 0.000 1.459 166 I CB -0.329 37.671 38.000 0.001 0.000 1.288 166 I HN 0.128 nan 8.210 nan 0.000 0.455 167 S N 0.280 115.980 115.700 0.001 0.000 2.383 167 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 167 S C 1.551 176.180 174.600 0.049 0.000 1.026 167 S CA 1.438 59.623 58.200 -0.024 0.000 0.981 167 S CB -0.366 62.776 63.200 -0.097 0.000 0.818 167 S HN 0.590 nan 8.310 nan 0.000 0.472 168 W N 2.320 123.588 121.300 -0.053 0.000 2.480 168 W HA 0.156 4.815 4.660 -0.000 0.000 0.299 168 W C 2.247 178.781 176.519 0.025 0.000 1.187 168 W CA 0.861 58.206 57.345 0.001 0.000 1.347 168 W CB -0.969 28.527 29.460 0.060 0.000 1.121 168 W HN 0.222 nan 8.180 nan 0.000 0.533 169 G N 1.455 110.327 108.800 0.119 0.000 2.503 169 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 169 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 169 G C 1.371 176.143 174.900 -0.213 0.000 1.131 169 G CA 1.353 46.367 45.100 -0.143 0.000 0.756 169 G HN 0.255 nan 8.290 nan 0.000 0.572 170 I N 0.603 121.083 120.570 -0.149 0.000 2.202 170 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 170 I C 2.733 178.760 176.117 -0.151 0.000 1.091 170 I CA 0.931 62.153 61.300 -0.130 0.000 1.368 170 I CB -0.634 37.309 38.000 -0.096 0.000 1.058 170 I HN 0.205 nan 8.210 nan 0.000 0.410 171 Q N -1.081 118.612 119.800 -0.178 0.000 2.172 171 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 171 Q C 2.218 178.086 176.000 -0.219 0.000 0.964 171 Q CA 1.021 56.723 55.803 -0.169 0.000 0.855 171 Q CB -0.597 28.061 28.738 -0.133 0.000 0.918 171 Q HN 0.396 nan 8.270 nan 0.000 0.444 172 F N 2.144 121.728 119.950 -0.609 0.000 2.126 172 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 172 F C 2.331 177.911 175.800 -0.367 0.000 1.096 172 F CA 1.605 59.208 58.000 -0.661 0.000 1.255 172 F CB -0.012 38.239 39.000 -1.249 0.000 0.997 172 F HN 0.090 nan 8.300 nan 0.000 0.479 173 Q N -0.020 119.659 119.800 -0.202 0.000 2.050 173 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 173 Q C 2.382 178.270 176.000 -0.186 0.000 0.980 173 Q CA 2.035 57.730 55.803 -0.179 0.000 0.840 173 Q CB -0.247 28.426 28.738 -0.109 0.000 0.898 173 Q HN 0.456 nan 8.270 nan 0.000 0.424 174 I N 0.589 121.063 120.570 -0.160 0.000 2.264 174 I HA -0.310 3.859 4.170 -0.000 0.000 0.248 174 I C 2.388 178.415 176.117 -0.149 0.000 1.111 174 I CA 1.419 62.641 61.300 -0.130 0.000 1.382 174 I CB -0.394 37.544 38.000 -0.104 0.000 1.060 174 I HN 0.370 nan 8.210 nan 0.000 0.418 175 E N 1.253 121.330 120.200 -0.204 0.000 2.072 175 E HA -0.318 4.032 4.350 -0.000 0.000 0.191 175 E C 2.209 178.678 176.600 -0.218 0.000 0.985 175 E CA 1.440 57.716 56.400 -0.206 0.000 0.801 175 E CB -0.085 29.461 29.700 -0.257 0.000 0.750 175 E HN 0.497 nan 8.360 nan 0.000 0.452 176 Q N 0.235 119.861 119.800 -0.291 0.000 2.167 176 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 176 Q C 1.633 177.541 176.000 -0.152 0.000 0.970 176 Q CA 1.858 57.515 55.803 -0.243 0.000 0.855 176 Q CB -0.012 28.553 28.738 -0.287 0.000 0.911 176 Q HN 0.222 nan 8.270 nan 0.000 0.438 177 N N 0.201 118.819 118.700 -0.135 0.000 2.106 177 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 177 N C 1.509 176.971 175.510 -0.081 0.000 1.029 177 N CA 0.914 53.908 53.050 -0.094 0.000 0.848 177 N CB -0.421 38.016 38.487 -0.083 0.000 1.007 177 N HN 0.194 nan 8.380 nan 0.000 0.423 178 L N 2.174 123.345 121.223 -0.086 0.000 2.013 178 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 178 L C 2.340 179.170 176.870 -0.066 0.000 1.073 178 L CA 1.591 56.389 54.840 -0.070 0.000 0.753 178 L CB -1.080 40.937 42.059 -0.071 0.000 0.890 178 L HN 0.310 nan 8.230 nan 0.000 0.432 179 E N -0.194 119.958 120.200 -0.081 0.000 2.023 179 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 179 E C 2.366 178.932 176.600 -0.057 0.000 1.003 179 E CA 1.460 57.819 56.400 -0.070 0.000 0.809 179 E CB -0.277 29.372 29.700 -0.085 0.000 0.755 179 E HN 0.478 nan 8.360 nan 0.000 0.449 180 L N 0.648 121.834 121.223 -0.061 0.000 2.103 180 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 180 L C 2.661 179.508 176.870 -0.038 0.000 1.080 180 L CA 1.352 56.163 54.840 -0.048 0.000 0.764 180 L CB -0.429 41.600 42.059 -0.050 0.000 0.890 180 L HN 0.254 nan 8.230 nan 0.000 0.435 181 I N -1.193 119.354 120.570 -0.040 0.000 2.233 181 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 181 I C 2.602 178.702 176.117 -0.029 0.000 1.093 181 I CA 1.071 62.352 61.300 -0.032 0.000 1.380 181 I CB -0.317 37.663 38.000 -0.032 0.000 1.067 181 I HN 0.308 nan 8.210 nan 0.000 0.413 182 Q N 1.085 120.866 119.800 -0.032 0.000 2.234 182 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 182 Q C 1.773 177.758 176.000 -0.024 0.000 0.980 182 Q CA 1.771 57.558 55.803 -0.027 0.000 0.869 182 Q CB -0.107 28.613 28.738 -0.030 0.000 0.912 182 Q HN 0.377 nan 8.270 nan 0.000 0.436 183 N N -0.284 118.400 118.700 -0.027 0.000 2.494 183 N HA 0.015 4.754 4.740 -0.000 0.000 0.182 183 N C -0.636 174.863 175.510 -0.019 0.000 1.076 183 N CA 1.053 54.089 53.050 -0.023 0.000 0.908 183 N CB 0.483 38.954 38.487 -0.026 0.000 0.967 183 N HN 0.305 nan 8.380 nan 0.000 0.449 184 G N -0.679 108.109 108.800 -0.020 0.000 3.435 184 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.683 184 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.683 184 G C 0.547 175.437 174.900 -0.017 0.000 1.189 184 G CA -0.265 44.825 45.100 -0.017 0.000 1.069 184 G HN 0.516 nan 8.290 nan 0.000 0.508 185 V N 0.252 120.156 119.914 -0.017 0.000 2.626 185 V HA -0.042 4.078 4.120 -0.000 0.000 0.252 185 V C 2.510 178.596 176.094 -0.014 0.000 1.067 185 V CA 2.276 64.567 62.300 -0.016 0.000 1.081 185 V CB -0.205 31.609 31.823 -0.016 0.000 0.686 185 V HN 0.923 nan 8.190 nan 0.000 0.468 186 E N 2.552 122.745 120.200 -0.012 0.000 2.110 186 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 186 E C 1.360 177.954 176.600 -0.010 0.000 0.988 186 E CA 2.022 58.416 56.400 -0.010 0.000 0.804 186 E CB -1.146 28.548 29.700 -0.009 0.000 0.745 186 E HN 0.785 nan 8.360 nan 0.000 0.458 187 N N 0.408 119.101 118.700 -0.011 0.000 2.535 187 N HA 0.086 4.826 4.740 -0.000 0.000 0.203 187 N C -0.728 174.775 175.510 -0.012 0.000 1.301 187 N CA -0.084 52.959 53.050 -0.011 0.000 0.859 187 N CB -0.007 38.473 38.487 -0.012 0.000 1.055 187 N HN 0.025 nan 8.380 nan 0.000 0.457 188 L N 0.057 121.273 121.223 -0.012 0.000 2.381 188 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 188 L C 0.308 177.172 176.870 -0.010 0.000 0.997 188 L CA -0.723 54.109 54.840 -0.012 0.000 0.818 188 L CB 1.736 43.786 42.059 -0.015 0.000 1.310 188 L HN -0.010 nan 8.230 nan 0.000 0.416 189 S N 1.940 117.635 115.700 -0.009 0.000 2.587 189 S HA 0.039 4.509 4.470 -0.000 0.000 0.260 189 S C 0.891 175.486 174.600 -0.008 0.000 1.353 189 S CA 0.507 58.702 58.200 -0.008 0.000 0.995 189 S CB 0.765 63.961 63.200 -0.007 0.000 0.912 189 S HN 0.715 nan 8.310 nan 0.000 0.568 190 Q N 0.347 120.143 119.800 -0.007 0.000 2.123 190 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 190 Q C 2.011 178.007 176.000 -0.007 0.000 0.966 190 Q CA 1.825 57.624 55.803 -0.007 0.000 0.845 190 Q CB -0.323 28.411 28.738 -0.006 0.000 0.907 190 Q HN 0.856 nan 8.270 nan 0.000 0.439 191 E N 0.176 120.372 120.200 -0.007 0.000 2.106 191 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 191 E C 1.699 178.294 176.600 -0.008 0.000 0.984 191 E CA 1.115 57.511 56.400 -0.006 0.000 0.806 191 E CB 0.108 29.805 29.700 -0.005 0.000 0.750 191 E HN 0.546 nan 8.360 nan 0.000 0.458 192 E N -0.033 120.161 120.200 -0.009 0.000 2.077 192 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 192 E C 2.171 178.763 176.600 -0.013 0.000 0.989 192 E CA 1.039 57.433 56.400 -0.011 0.000 0.800 192 E CB -0.004 29.689 29.700 -0.011 0.000 0.746 192 E HN 0.046 nan 8.360 nan 0.000 0.452 193 S N 0.575 116.268 115.700 -0.013 0.000 2.402 193 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 193 S C 1.735 176.327 174.600 -0.013 0.000 1.021 193 S CA 0.853 59.045 58.200 -0.014 0.000 0.974 193 S CB 0.004 63.197 63.200 -0.012 0.000 0.800 193 S HN 0.167 nan 8.310 nan 0.000 0.484 194 K N 0.786 121.179 120.400 -0.011 0.000 2.025 194 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 194 K C 2.535 179.128 176.600 -0.012 0.000 1.049 194 K CA 1.048 57.329 56.287 -0.010 0.000 0.933 194 K CB -0.265 32.230 32.500 -0.008 0.000 0.714 194 K HN 0.132 nan 8.250 nan 0.000 0.438 195 S N 1.488 117.181 115.700 -0.012 0.000 2.365 195 S HA -0.163 4.306 4.470 -0.000 0.000 0.221 195 S C 1.778 176.368 174.600 -0.017 0.000 1.037 195 S CA 1.172 59.364 58.200 -0.013 0.000 1.060 195 S CB -0.390 62.803 63.200 -0.012 0.000 0.974 195 S HN 0.274 nan 8.310 nan 0.000 0.427 196 L N 1.036 122.247 121.223 -0.020 0.000 1.991 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.221 196 L C 1.411 178.266 176.870 -0.025 0.000 1.079 196 L CA 1.335 56.159 54.840 -0.026 0.000 0.778 196 L CB -0.567 41.476 42.059 -0.027 0.000 0.893 196 L HN 0.325 nan 8.230 nan 0.000 0.437 200 I N 1.894 122.446 120.570 -0.031 0.000 2.163 200 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 200 I C 1.954 178.053 176.117 -0.029 0.000 1.085 200 I CA 1.598 62.877 61.300 -0.034 0.000 1.347 200 I CB -0.107 37.873 38.000 -0.033 0.000 1.044 200 I HN 0.120 nan 8.210 nan 0.000 0.408 201 K N 0.469 120.855 120.400 -0.023 0.000 2.063 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 201 K C 2.215 178.803 176.600 -0.020 0.000 1.048 201 K CA 1.945 58.220 56.287 -0.020 0.000 0.928 201 K CB -0.255 32.236 32.500 -0.015 0.000 0.713 201 K HN 0.316 nan 8.250 nan 0.000 0.442 202 S N 1.346 117.034 115.700 -0.021 0.000 2.370 202 S HA -0.164 4.305 4.470 -0.000 0.000 0.226 202 S C 1.610 176.194 174.600 -0.026 0.000 1.033 202 S CA 1.497 59.685 58.200 -0.020 0.000 1.011 202 S CB -0.574 62.615 63.200 -0.018 0.000 0.852 202 S HN 0.372 nan 8.310 nan 0.000 0.457 203 N N 1.518 120.198 118.700 -0.033 0.000 2.120 203 N HA -0.020 4.719 4.740 -0.000 0.000 0.188 203 N C 1.714 177.201 175.510 -0.038 0.000 1.024 203 N CA 1.145 54.170 53.050 -0.042 0.000 0.852 203 N CB -0.339 38.117 38.487 -0.052 0.000 1.003 203 N HN 0.291 nan 8.380 nan 0.000 0.424 204 L N 1.236 122.440 121.223 -0.032 0.000 2.046 204 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 204 L C 2.551 179.407 176.870 -0.024 0.000 1.077 204 L CA 1.278 56.102 54.840 -0.027 0.000 0.747 204 L CB -0.469 41.576 42.059 -0.022 0.000 0.896 204 L HN 0.306 nan 8.230 nan 0.000 0.432 205 E N 0.697 120.884 120.200 -0.021 0.000 2.051 205 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 205 E C 2.325 178.913 176.600 -0.020 0.000 0.991 205 E CA 1.069 57.459 56.400 -0.018 0.000 0.799 205 E CB -0.010 29.682 29.700 -0.014 0.000 0.748 205 E HN 0.367 nan 8.360 nan 0.000 0.449 206 I N 1.170 121.725 120.570 -0.024 0.000 2.118 206 I HA -0.349 3.820 4.170 -0.000 0.000 0.241 206 I C 2.513 178.611 176.117 -0.031 0.000 1.070 206 I CA 1.442 62.725 61.300 -0.028 0.000 1.327 206 I CB -0.129 37.849 38.000 -0.036 0.000 1.034 206 I HN 0.088 nan 8.210 nan 0.000 0.405 207 K N -0.220 120.159 120.400 -0.036 0.000 2.089 207 K HA -0.326 3.994 4.320 -0.000 0.000 0.210 207 K C 2.145 178.724 176.600 -0.034 0.000 1.048 207 K CA 2.003 58.266 56.287 -0.039 0.000 0.926 207 K CB -0.214 32.264 32.500 -0.038 0.000 0.714 207 K HN 0.443 nan 8.250 nan 0.000 0.448 208 Q N 0.373 120.157 119.800 -0.026 0.000 2.049 208 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 208 Q C 2.040 178.028 176.000 -0.020 0.000 0.971 208 Q CA 1.040 56.830 55.803 -0.022 0.000 0.833 208 Q CB 0.163 28.892 28.738 -0.016 0.000 0.896 208 Q HN 0.217 nan 8.270 nan 0.000 0.434 209 R N 0.252 120.741 120.500 -0.017 0.000 2.119 209 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 209 R C 2.382 178.672 176.300 -0.017 0.000 1.146 209 R CA 1.367 57.459 56.100 -0.014 0.000 0.962 209 R CB -0.860 29.433 30.300 -0.011 0.000 0.863 209 R HN 0.284 nan 8.270 nan 0.000 0.442 210 L N 1.699 122.908 121.223 -0.024 0.000 2.017 210 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 210 L C 2.497 179.349 176.870 -0.031 0.000 1.073 210 L CA 1.858 56.681 54.840 -0.029 0.000 0.745 210 L CB -0.441 41.593 42.059 -0.040 0.000 0.894 210 L HN 0.050 nan 8.230 nan 0.000 0.432 211 K N -0.753 119.628 120.400 -0.033 0.000 2.057 211 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 211 K C 2.124 178.711 176.600 -0.021 0.000 1.049 211 K CA 1.344 57.612 56.287 -0.032 0.000 0.931 211 K CB -0.013 32.467 32.500 -0.034 0.000 0.714 211 K HN 0.263 nan 8.250 nan 0.000 0.440 212 K N -0.128 120.262 120.400 -0.016 0.000 2.097 212 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 212 K C 2.096 178.691 176.600 -0.007 0.000 1.049 212 K CA 1.801 58.083 56.287 -0.009 0.000 0.933 212 K CB -0.239 32.256 32.500 -0.007 0.000 0.717 212 K HN 0.273 nan 8.250 nan 0.000 0.442 213 T N 2.230 116.778 114.554 -0.010 0.000 2.770 213 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 213 T C 1.797 176.490 174.700 -0.010 0.000 1.039 213 T CA 0.562 62.657 62.100 -0.008 0.000 1.142 213 T CB -0.126 68.736 68.868 -0.009 0.000 0.868 213 T HN -0.024 nan 8.240 nan 0.000 0.435 214 L N 1.996 123.208 121.223 -0.018 0.000 2.189 214 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 214 L C 1.972 178.837 176.870 -0.009 0.000 1.097 214 L CA 1.517 56.345 54.840 -0.021 0.000 0.764 214 L CB -1.639 40.403 42.059 -0.029 0.000 0.900 214 L HN 0.369 nan 8.230 nan 0.000 0.436 215 N N -0.839 117.858 118.700 -0.005 0.000 2.142 215 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 215 N C 1.727 177.244 175.510 0.011 0.000 1.023 215 N CA 0.928 53.981 53.050 0.004 0.000 0.852 215 N CB 0.075 38.564 38.487 0.002 0.000 0.998 215 N HN 0.286 nan 8.380 nan 0.000 0.424 216 E N 0.549 120.754 120.200 0.008 0.000 2.047 216 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 216 E C 1.633 178.246 176.600 0.021 0.000 0.987 216 E CA 1.461 57.869 56.400 0.014 0.000 0.799 216 E CB -0.193 29.512 29.700 0.009 0.000 0.752 216 E HN 0.174 nan 8.360 nan 0.000 0.449 217 T N 0.747 115.308 114.554 0.011 0.000 2.685 217 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 217 T C 1.590 176.312 174.700 0.036 0.000 1.034 217 T CA 1.496 63.602 62.100 0.010 0.000 1.149 217 T CB -0.297 68.561 68.868 -0.018 0.000 0.860 217 T HN 0.074 nan 8.240 nan 0.000 0.449 218 L N 0.571 121.815 121.223 0.035 0.000 2.217 218 L HA 0.127 4.466 4.340 -0.000 0.000 0.211 218 L C 2.341 179.280 176.870 0.115 0.000 1.107 218 L CA 1.345 56.233 54.840 0.081 0.000 0.783 218 L CB -0.511 41.581 42.059 0.055 0.000 0.919 218 L HN 0.179 nan 8.230 nan 0.000 0.442 219 K N -0.411 120.031 120.400 0.069 0.000 1.973 219 K HA -0.148 4.171 4.320 -0.000 0.000 0.212 219 K C 2.045 178.682 176.600 0.062 0.000 1.047 219 K CA 1.739 58.058 56.287 0.054 0.000 0.937 219 K CB -0.216 32.303 32.500 0.032 0.000 0.721 219 K HN 0.030 nan 8.250 nan 0.000 0.440 220 V N 0.921 120.872 119.914 0.062 0.000 2.250 220 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 220 V C 2.256 178.407 176.094 0.095 0.000 1.065 220 V CA 2.372 64.710 62.300 0.063 0.000 1.039 220 V CB -0.816 31.042 31.823 0.059 0.000 0.647 220 V HN 0.437 nan 8.190 nan 0.000 0.446 221 Y N 1.329 121.623 120.300 -0.009 0.000 2.165 221 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 221 Y C 2.376 178.270 175.900 -0.010 0.000 1.155 221 Y CA 2.183 60.277 58.100 -0.010 0.000 1.164 221 Y CB -0.656 37.797 38.460 -0.011 0.000 0.978 221 Y HN 0.380 nan 8.280 nan 0.000 0.513 222 N N -0.592 118.120 118.700 0.020 0.000 2.120 222 N HA -0.267 4.473 4.740 -0.000 0.000 0.188 222 N C 1.809 177.254 175.510 -0.109 0.000 1.024 222 N CA 1.099 54.099 53.050 -0.083 0.000 0.852 222 N CB -0.272 38.218 38.487 0.006 0.000 1.003 222 N HN 0.339 nan 8.380 nan 0.000 0.424 223 Q N 1.412 121.179 119.800 -0.055 0.000 2.170 223 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 223 Q C 1.163 177.120 176.000 -0.072 0.000 0.976 223 Q CA 1.587 57.361 55.803 -0.048 0.000 0.858 223 Q CB -0.076 28.651 28.738 -0.019 0.000 0.907 223 Q HN 0.402 nan 8.270 nan 0.000 0.433 224 N N -1.600 117.040 118.700 -0.099 0.000 2.092 224 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 224 N C 1.529 176.944 175.510 -0.157 0.000 1.040 224 N CA 1.460 54.445 53.050 -0.107 0.000 0.845 224 N CB -0.141 38.293 38.487 -0.088 0.000 1.017 224 N HN 0.162 nan 8.380 nan 0.000 0.426 225 T N 1.170 115.552 114.554 -0.286 0.000 2.721 225 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 225 T C 1.831 176.431 174.700 -0.166 0.000 1.038 225 T CA 1.203 63.129 62.100 -0.289 0.000 1.145 225 T CB -0.216 68.413 68.868 -0.398 0.000 0.858 225 T HN 0.189 nan 8.240 nan 0.000 0.459 226 Q N 0.984 120.698 119.800 -0.143 0.000 1.975 226 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 226 Q C 2.176 178.137 176.000 -0.066 0.000 0.990 226 Q CA 1.731 57.481 55.803 -0.088 0.000 0.845 226 Q CB -0.728 27.967 28.738 -0.072 0.000 0.913 226 Q HN 0.542 nan 8.270 nan 0.000 0.420 227 D N 0.335 120.701 120.400 -0.056 0.000 2.172 227 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 227 D C 1.612 177.892 176.300 -0.034 0.000 0.999 227 D CA 1.045 55.024 54.000 -0.035 0.000 0.856 227 D CB -0.549 40.235 40.800 -0.027 0.000 0.934 227 D HN 0.210 nan 8.370 nan 0.000 0.453 228 N N 0.907 119.576 118.700 -0.051 0.000 2.025 228 N HA -0.186 4.554 4.740 -0.000 0.000 0.194 228 N C 1.581 177.063 175.510 -0.047 0.000 1.044 228 N CA 1.158 54.178 53.050 -0.050 0.000 0.851 228 N CB -0.225 38.220 38.487 -0.069 0.000 1.036 228 N HN 0.235 nan 8.380 nan 0.000 0.422 229 E N 0.682 120.846 120.200 -0.061 0.000 2.048 229 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 229 E C 1.879 178.458 176.600 -0.034 0.000 1.021 229 E CA 1.436 57.801 56.400 -0.059 0.000 0.825 229 E CB -0.191 29.470 29.700 -0.064 0.000 0.756 229 E HN 0.361 nan 8.360 nan 0.000 0.454 230 K N 0.464 120.851 120.400 -0.021 0.000 2.001 230 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 230 K C 2.331 178.947 176.600 0.027 0.000 1.050 230 K CA 1.748 58.035 56.287 0.001 0.000 0.934 230 K CB -0.372 32.128 32.500 0.001 0.000 0.718 230 K HN 0.054 nan 8.250 nan 0.000 0.443 231 I N 1.094 121.679 120.570 0.026 0.000 2.087 231 I HA -0.358 3.811 4.170 -0.000 0.000 0.240 231 I C 2.356 178.531 176.117 0.096 0.000 1.054 231 I CA 1.220 62.552 61.300 0.054 0.000 1.311 231 I CB -0.308 37.709 38.000 0.028 0.000 1.024 231 I HN 0.206 nan 8.210 nan 0.000 0.402 232 L N 0.241 121.495 121.223 0.052 0.000 2.012 232 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 232 L C 2.541 179.491 176.870 0.134 0.000 1.073 232 L CA 2.308 57.189 54.840 0.068 0.000 0.748 232 L CB -1.191 40.840 42.059 -0.047 0.000 0.891 232 L HN 0.303 nan 8.230 nan 0.000 0.431 233 A N -0.442 122.408 122.820 0.051 0.000 1.902 233 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 233 A C 2.209 179.895 177.584 0.171 0.000 1.181 233 A CA 1.700 53.772 52.037 0.059 0.000 0.623 233 A CB -0.648 18.359 19.000 0.011 0.000 0.818 233 A HN 0.648 nan 8.150 nan 0.000 0.443 234 E N -0.719 119.577 120.200 0.160 0.000 2.208 234 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 234 E C 1.699 178.446 176.600 0.245 0.000 0.988 234 E CA 1.381 57.879 56.400 0.164 0.000 0.828 234 E CB -0.571 29.194 29.700 0.109 0.000 0.763 234 E HN 0.872 nan 8.360 nan 0.000 0.478 235 H N -0.979 118.235 119.070 0.240 0.000 2.462 235 H HA -0.010 4.546 4.556 -0.000 0.000 0.292 235 H C 1.289 176.865 175.328 0.413 0.000 1.049 235 H CA 1.224 57.462 56.048 0.315 0.000 1.334 235 H CB 0.019 29.939 29.762 0.263 0.000 1.404 235 H HN 0.112 nan 8.280 nan 0.000 0.544 236 F N 0.899 121.051 119.950 0.336 0.000 2.149 236 F HA 0.047 4.574 4.527 -0.000 0.000 0.294 236 F C 1.381 177.314 175.800 0.221 0.000 1.095 236 F CA 1.051 59.289 58.000 0.397 0.000 1.276 236 F CB -0.392 38.790 39.000 0.303 0.000 1.023 236 F HN 0.161 nan 8.300 nan 0.000 0.480 237 N N 0.065 118.957 118.700 0.319 0.000 2.530 237 N HA -0.048 4.692 4.740 -0.000 0.000 0.216 237 N C 1.249 176.782 175.510 0.038 0.000 1.315 237 N CA 0.118 53.261 53.050 0.154 0.000 0.858 237 N CB 0.101 38.659 38.487 0.119 0.000 1.138 237 N HN 0.280 nan 8.380 nan 0.000 0.473 238 K N -0.835 119.549 120.400 -0.026 0.000 2.625 238 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 238 K C 0.165 176.531 176.600 -0.389 0.000 1.412 238 K CA 0.033 56.185 56.287 -0.225 0.000 0.989 238 K CB 0.152 32.485 32.500 -0.277 0.000 1.682 238 K HN 0.074 nan 8.250 nan 0.000 0.496 239 Y N -0.283 119.734 120.300 -0.471 0.000 2.466 239 Y HA 0.154 4.704 4.550 -0.000 0.000 0.272 239 Y C 0.290 175.690 175.900 -0.833 0.000 1.169 239 Y CA 0.330 58.011 58.100 -0.698 0.000 1.285 239 Y CB 0.423 38.279 38.460 -1.008 0.000 1.078 239 Y HN 0.148 nan 8.280 nan 0.000 0.523 240 Y N -1.986 118.254 120.300 -0.101 0.000 2.738 240 Y HA 0.201 4.751 4.550 -0.000 0.000 0.249 240 Y C 1.864 177.700 175.900 -0.106 0.000 1.157 240 Y CA -0.653 57.359 58.100 -0.146 0.000 1.189 240 Y CB 0.479 38.797 38.460 -0.237 0.000 1.262 240 Y HN -0.214 nan 8.280 nan 0.000 0.554 241 K N 0.894 121.303 120.400 0.015 0.000 2.057 241 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 241 K C 0.135 176.723 176.600 -0.020 0.000 1.049 241 K CA 1.770 58.060 56.287 0.005 0.000 0.931 241 K CB 0.107 32.596 32.500 -0.018 0.000 0.714 241 K HN 0.343 nan 8.250 nan 0.000 0.440 242 D N -3.696 116.673 120.400 -0.051 0.000 2.970 242 D HA 0.116 4.756 4.640 -0.000 0.000 0.344 242 D C 0.796 177.025 176.300 -0.118 0.000 1.365 242 D CA -0.520 53.433 54.000 -0.078 0.000 0.910 242 D CB -0.074 40.747 40.800 0.034 0.000 1.445 242 D HN -0.186 nan 8.370 nan 0.000 0.532 243 F N 1.020 120.980 119.950 0.017 0.000 2.128 243 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 243 F C 2.266 178.061 175.800 -0.008 0.000 1.100 243 F CA 1.512 59.519 58.000 0.012 0.000 1.260 243 F CB -0.171 38.836 39.000 0.011 0.000 1.009 243 F HN 0.370 nan 8.300 nan 0.000 0.476 244 D N -0.262 120.242 120.400 0.175 0.000 2.271 244 D HA -0.216 4.424 4.640 -0.000 0.000 0.207 244 D C 1.570 177.877 176.300 0.011 0.000 0.983 244 D CA 1.803 55.848 54.000 0.075 0.000 0.878 244 D CB -1.147 39.683 40.800 0.050 0.000 0.920 244 D HN 0.415 nan 8.370 nan 0.000 0.479 245 T N -2.197 112.344 114.554 -0.022 0.000 3.235 245 T HA 0.320 4.670 4.350 -0.000 0.000 0.251 245 T C 0.948 175.574 174.700 -0.125 0.000 1.060 245 T CA -0.617 61.423 62.100 -0.101 0.000 0.949 245 T CB -0.205 68.583 68.868 -0.135 0.000 1.020 245 T HN -0.042 nan 8.240 nan 0.000 0.564 246 L N 0.323 121.517 121.223 -0.049 0.000 2.945 246 L HA 0.607 4.947 4.340 -0.000 0.000 0.171 246 L C 0.359 177.243 176.870 0.022 0.000 1.669 246 L CA -0.761 54.065 54.840 -0.023 0.000 1.963 246 L CB 0.414 42.480 42.059 0.011 0.000 2.719 246 L HN -0.110 nan 8.230 nan 0.000 0.570 247 K N 0.849 121.270 120.400 0.035 0.000 2.292 247 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 247 K C -2.311 174.307 176.600 0.029 0.000 1.062 247 K CA -1.526 54.786 56.287 0.043 0.000 0.916 247 K CB 0.304 32.819 32.500 0.026 0.000 1.166 247 K HN 0.162 nan 8.250 nan 0.000 0.458 248 P HA 0.388 nan 4.420 nan 0.000 0.281 248 P C -0.682 176.627 177.300 0.015 0.000 1.249 248 P CA -0.768 62.342 63.100 0.016 0.000 0.810 248 P CB 1.196 32.901 31.700 0.008 0.000 1.008 249 A N 0.000 122.827 122.820 0.012 0.000 2.254 249 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 249 A CA 0.000 52.043 52.037 0.010 0.000 0.836 249 A CB 0.000 19.005 19.000 0.009 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486