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 2ope_1_B DATA FIRST_RESID 28 DATA SEQUENCE FEKGYQSQLY TEMVGINNIS KQFILKNPLD DNQTIKSKLE RFVSGYKMNP DATA SEQUENCE KIAEKYNVSV HFVNKEKPRA YSLVGVPKTG TGYTLSVWMN SVGDGYKcRD DATA SEQUENCE AASARAHLET LSSDVGcEAF 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.864 175.800 0.106 0.000 0.967 28 F CA 0.000 58.016 58.000 0.026 0.000 1.383 28 F CB 0.000 39.084 39.000 0.140 0.000 1.145 29 E N 1.805 122.165 120.200 0.267 0.000 2.110 29 E HA -0.172 4.178 4.350 0.000 0.000 0.193 29 E C 1.582 178.223 176.600 0.067 0.000 0.988 29 E CA 1.500 57.915 56.400 0.026 0.000 0.804 29 E CB 0.129 29.554 29.700 -0.459 0.000 0.745 29 E HN 0.353 nan 8.360 nan 0.000 0.458 30 K N -0.389 120.023 120.400 0.021 0.000 2.057 30 K HA -0.091 4.229 4.320 0.000 0.000 0.207 30 K C 2.164 178.758 176.600 -0.009 0.000 1.049 30 K CA 1.087 57.362 56.287 -0.020 0.000 0.931 30 K CB -0.226 32.243 32.500 -0.052 0.000 0.714 30 K HN 0.194 nan 8.250 nan 0.000 0.440 31 G N 0.253 109.055 108.800 0.004 0.000 2.408 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 31 G C 1.160 176.064 174.900 0.006 0.000 1.150 31 G CA 0.637 45.717 45.100 -0.032 0.000 0.776 31 G HN 0.178 nan 8.290 nan 0.000 0.542 32 Y N 0.460 120.851 120.300 0.152 0.000 2.145 32 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 32 Y C 3.028 178.965 175.900 0.063 0.000 1.145 32 Y CA 1.489 59.719 58.100 0.216 0.000 1.148 32 Y CB -0.575 38.160 38.460 0.457 0.000 0.981 32 Y HN 0.251 nan 8.280 nan 0.000 0.507 33 Q N -0.207 119.697 119.800 0.173 0.000 2.112 33 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 33 Q C 2.274 178.234 176.000 -0.068 0.000 0.987 33 Q CA 2.217 57.999 55.803 -0.035 0.000 0.858 33 Q CB -0.161 28.558 28.738 -0.032 0.000 0.905 33 Q HN 0.429 nan 8.270 nan 0.000 0.420 34 S N 0.756 116.415 115.700 -0.068 0.000 2.370 34 S HA -0.211 4.259 4.470 0.000 0.000 0.226 34 S C 1.827 176.457 174.600 0.051 0.000 1.033 34 S CA 1.664 59.819 58.200 -0.075 0.000 1.011 34 S CB -0.218 62.938 63.200 -0.072 0.000 0.852 34 S HN 0.485 nan 8.310 nan 0.000 0.457 35 Q N 0.239 120.075 119.800 0.059 0.000 2.167 35 Q HA -0.001 4.340 4.340 0.000 0.000 0.202 35 Q C 2.250 178.286 176.000 0.060 0.000 0.970 35 Q CA 0.864 56.719 55.803 0.087 0.000 0.855 35 Q CB -0.363 28.445 28.738 0.117 0.000 0.911 35 Q HN 0.405 nan 8.270 nan 0.000 0.438 36 L N -0.179 121.031 121.223 -0.023 0.000 2.093 36 L HA -0.172 4.169 4.340 0.000 0.000 0.208 36 L C 2.209 179.046 176.870 -0.055 0.000 1.085 36 L CA 1.618 56.380 54.840 -0.130 0.000 0.755 36 L CB -0.599 41.174 42.059 -0.477 0.000 0.904 36 L HN 0.160 nan 8.230 nan 0.000 0.435 37 Y N 0.011 120.250 120.300 -0.102 0.000 2.181 37 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 37 Y C 2.326 178.232 175.900 0.010 0.000 1.146 37 Y CA 2.431 60.498 58.100 -0.054 0.000 1.164 37 Y CB -0.553 37.850 38.460 -0.096 0.000 0.982 37 Y HN 0.204 nan 8.280 nan 0.000 0.515 38 T N 0.581 115.206 114.554 0.118 0.000 2.777 38 T HA -0.140 4.211 4.350 0.000 0.000 0.266 38 T C 1.638 176.333 174.700 -0.008 0.000 1.040 38 T CA 1.396 63.544 62.100 0.078 0.000 1.141 38 T CB -0.168 68.794 68.868 0.156 0.000 0.868 38 T HN 0.372 nan 8.240 nan 0.000 0.444 39 E N 1.074 121.283 120.200 0.014 0.000 2.058 39 E HA -0.098 4.253 4.350 0.000 0.000 0.194 39 E C 2.172 178.741 176.600 -0.051 0.000 0.997 39 E CA 1.175 57.597 56.400 0.036 0.000 0.801 39 E CB -0.310 29.444 29.700 0.090 0.000 0.746 39 E HN 0.526 nan 8.360 nan 0.000 0.450 40 M N 0.161 119.688 119.600 -0.122 0.000 2.175 40 M HA -0.126 4.354 4.480 0.000 0.000 0.264 40 M C 2.432 178.610 176.300 -0.203 0.000 1.063 40 M CA 0.753 55.952 55.300 -0.168 0.000 1.119 40 M CB -0.098 32.397 32.600 -0.175 0.000 1.377 40 M HN -0.066 nan 8.290 nan 0.000 0.415 41 V N 0.298 120.040 119.914 -0.286 0.000 2.324 41 V HA -0.248 3.872 4.120 0.000 0.000 0.250 41 V C 2.521 178.559 176.094 -0.093 0.000 1.060 41 V CA 2.255 64.429 62.300 -0.209 0.000 1.042 41 V CB -1.627 30.075 31.823 -0.201 0.000 0.650 41 V HN 0.645 nan 8.190 nan 0.000 0.450 42 G N -0.228 108.528 108.800 -0.073 0.000 2.418 42 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 42 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 42 G C 1.558 176.408 174.900 -0.083 0.000 1.158 42 G CA 1.067 46.144 45.100 -0.038 0.000 0.771 42 G HN 0.503 nan 8.290 nan 0.000 0.545 43 I N 0.727 121.176 120.570 -0.201 0.000 2.226 43 I HA -0.187 3.984 4.170 0.000 0.000 0.245 43 I C 2.625 178.742 176.117 -0.001 0.000 1.100 43 I CA 1.071 62.228 61.300 -0.238 0.000 1.374 43 I CB -0.255 37.502 38.000 -0.406 0.000 1.057 43 I HN 0.105 nan 8.210 nan 0.000 0.413 44 N N 1.207 119.909 118.700 0.003 0.000 2.142 44 N HA -0.155 4.585 4.740 0.000 0.000 0.186 44 N C 1.567 177.145 175.510 0.113 0.000 1.023 44 N CA 1.347 54.458 53.050 0.101 0.000 0.852 44 N CB -0.262 38.258 38.487 0.055 0.000 0.998 44 N HN 0.246 nan 8.380 nan 0.000 0.424 45 N N 0.579 119.317 118.700 0.063 0.000 2.142 45 N HA -0.047 4.693 4.740 0.000 0.000 0.186 45 N C 1.857 177.441 175.510 0.124 0.000 1.023 45 N CA 0.638 53.733 53.050 0.076 0.000 0.852 45 N CB -0.233 38.287 38.487 0.055 0.000 0.998 45 N HN 0.369 nan 8.380 nan 0.000 0.424 46 I N 0.787 121.433 120.570 0.126 0.000 2.179 46 I HA -0.232 3.938 4.170 0.000 0.000 0.242 46 I C 2.005 178.194 176.117 0.120 0.000 1.088 46 I CA 0.874 62.262 61.300 0.146 0.000 1.357 46 I CB -0.270 37.724 38.000 -0.010 0.000 1.051 46 I HN 0.034 nan 8.210 nan 0.000 0.409 47 S N 0.470 116.238 115.700 0.114 0.000 2.370 47 S HA -0.245 4.225 4.470 0.000 0.000 0.226 47 S C 1.991 176.687 174.600 0.159 0.000 1.033 47 S CA 1.461 59.730 58.200 0.116 0.000 1.011 47 S CB -0.277 63.017 63.200 0.157 0.000 0.852 47 S HN 0.374 nan 8.310 nan 0.000 0.457 48 K N 0.726 121.232 120.400 0.176 0.000 2.002 48 K HA -0.093 4.228 4.320 0.000 0.000 0.209 48 K C 2.068 178.692 176.600 0.041 0.000 1.048 48 K CA 1.158 57.519 56.287 0.123 0.000 0.930 48 K CB -0.064 32.487 32.500 0.085 0.000 0.714 48 K HN 0.217 nan 8.250 nan 0.000 0.438 49 Q N -1.028 118.782 119.800 0.015 0.000 2.331 49 Q HA -0.033 4.308 4.340 0.000 0.000 0.203 49 Q C 1.533 177.277 176.000 -0.427 0.000 0.944 49 Q CA 1.006 56.695 55.803 -0.189 0.000 0.892 49 Q CB 0.286 28.883 28.738 -0.236 0.000 0.983 49 Q HN 0.333 nan 8.270 nan 0.000 0.482 50 F N -1.444 118.466 119.950 -0.068 0.000 2.712 50 F HA 0.239 4.766 4.527 0.001 0.000 0.297 50 F C 1.790 177.536 175.800 -0.090 0.000 1.114 50 F CA 0.105 58.046 58.000 -0.098 0.000 1.305 50 F CB 0.572 39.469 39.000 -0.171 0.000 1.086 50 F HN -0.097 nan 8.300 nan 0.000 0.599 51 I N -1.274 119.341 120.570 0.074 0.000 3.673 51 I HA -0.033 4.137 4.170 0.000 0.000 0.281 51 I C 1.848 178.004 176.117 0.066 0.000 1.182 51 I CA 0.335 61.667 61.300 0.054 0.000 1.391 51 I CB 0.004 38.026 38.000 0.038 0.000 1.383 51 I HN -0.095 nan 8.210 nan 0.000 0.456 52 L N 1.097 122.375 121.223 0.092 0.000 2.141 52 L HA -0.110 4.230 4.340 0.000 0.000 0.209 52 L C 1.082 177.976 176.870 0.040 0.000 1.094 52 L CA 1.225 56.123 54.840 0.097 0.000 0.763 52 L CB -0.433 41.706 42.059 0.133 0.000 0.908 52 L HN 0.150 nan 8.230 nan 0.000 0.437 53 K N 1.479 121.880 120.400 0.000 0.000 3.001 53 K HA 0.086 4.406 4.320 0.000 0.000 0.257 53 K C -0.196 176.384 176.600 -0.034 0.000 1.290 53 K CA -0.120 56.146 56.287 -0.036 0.000 1.252 53 K CB -0.292 32.150 32.500 -0.096 0.000 1.656 53 K HN 0.107 nan 8.250 nan 0.000 0.351 54 N N 1.755 120.452 118.700 -0.006 0.000 2.442 54 N HA 0.171 4.911 4.740 0.000 0.000 0.274 54 N C -1.824 173.686 175.510 0.000 0.000 1.002 54 N CA -1.692 51.356 53.050 -0.003 0.000 0.910 54 N CB 1.779 40.273 38.487 0.011 0.000 1.244 54 N HN -0.003 nan 8.380 nan 0.000 0.492 55 P HA -0.039 nan 4.420 nan 0.000 0.217 55 P C 0.951 178.252 177.300 0.002 0.000 1.150 55 P CA 1.097 64.195 63.100 -0.004 0.000 0.832 55 P CB 0.743 32.439 31.700 -0.007 0.000 0.787 56 L N -2.052 119.173 121.223 0.003 0.000 2.781 56 L HA 0.249 4.589 4.340 0.000 0.000 0.245 56 L C 0.215 177.089 176.870 0.007 0.000 1.118 56 L CA -0.363 54.480 54.840 0.004 0.000 0.918 56 L CB -0.170 41.890 42.059 0.003 0.000 1.246 56 L HN -0.238 nan 8.230 nan 0.000 0.526 57 D N 2.364 122.769 120.400 0.009 0.000 2.533 57 D HA 0.019 4.659 4.640 0.000 0.000 0.236 57 D C -0.011 176.295 176.300 0.009 0.000 1.137 57 D CA 0.425 54.431 54.000 0.011 0.000 0.867 57 D CB 0.680 41.490 40.800 0.016 0.000 1.170 57 D HN 0.204 nan 8.370 nan 0.000 0.474 58 D N 1.232 121.635 120.400 0.005 0.000 2.414 58 D HA 0.011 4.652 4.640 0.000 0.000 0.251 58 D C 0.795 177.093 176.300 -0.003 0.000 1.252 58 D CA -0.360 53.641 54.000 0.001 0.000 0.999 58 D CB 0.494 41.292 40.800 -0.003 0.000 1.093 58 D HN 0.017 nan 8.370 nan 0.000 0.515 59 N N -0.626 118.069 118.700 -0.009 0.000 2.188 59 N HA -0.169 4.572 4.740 0.000 0.000 0.184 59 N C 1.553 177.030 175.510 -0.055 0.000 1.018 59 N CA 1.063 54.100 53.050 -0.021 0.000 0.858 59 N CB -0.391 38.084 38.487 -0.020 0.000 0.989 59 N HN 0.711 nan 8.380 nan 0.000 0.426 60 Q N 0.521 120.291 119.800 -0.051 0.000 2.050 60 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 60 Q C 1.406 177.376 176.000 -0.051 0.000 0.980 60 Q CA 1.883 57.648 55.803 -0.062 0.000 0.840 60 Q CB -0.131 28.582 28.738 -0.042 0.000 0.898 60 Q HN 0.221 nan 8.270 nan 0.000 0.424 61 T N 1.775 116.314 114.554 -0.026 0.000 2.652 61 T HA -0.144 4.206 4.350 0.000 0.000 0.267 61 T C 1.843 176.543 174.700 -0.001 0.000 1.039 61 T CA 1.443 63.537 62.100 -0.009 0.000 1.153 61 T CB -0.203 68.665 68.868 0.000 0.000 0.863 61 T HN 0.239 nan 8.240 nan 0.000 0.428 62 I N 1.541 122.115 120.570 0.006 0.000 2.151 62 I HA -0.172 3.998 4.170 0.000 0.000 0.243 62 I C 2.431 178.567 176.117 0.032 0.000 1.080 62 I CA 1.560 62.882 61.300 0.036 0.000 1.339 62 I CB -1.095 36.941 38.000 0.060 0.000 1.039 62 I HN 0.299 nan 8.210 nan 0.000 0.409 63 K N 1.056 121.419 120.400 -0.062 0.000 1.991 63 K HA -0.213 4.107 4.320 0.000 0.000 0.212 63 K C 2.441 179.004 176.600 -0.063 0.000 1.049 63 K CA 2.383 58.544 56.287 -0.210 0.000 0.932 63 K CB -0.096 32.113 32.500 -0.485 0.000 0.717 63 K HN 0.373 nan 8.250 nan 0.000 0.441 64 S N 0.659 116.325 115.700 -0.056 0.000 2.359 64 S HA -0.200 4.270 4.470 0.000 0.000 0.224 64 S C 1.848 176.471 174.600 0.039 0.000 1.035 64 S CA 1.507 59.703 58.200 -0.007 0.000 1.018 64 S CB -0.350 62.842 63.200 -0.014 0.000 0.876 64 S HN 0.330 nan 8.310 nan 0.000 0.448 65 K N 0.990 121.417 120.400 0.045 0.000 2.059 65 K HA -0.076 4.244 4.320 0.000 0.000 0.212 65 K C 2.225 178.896 176.600 0.118 0.000 1.050 65 K CA 1.862 58.193 56.287 0.073 0.000 0.927 65 K CB -0.641 31.892 32.500 0.056 0.000 0.714 65 K HN 0.388 nan 8.250 nan 0.000 0.447 66 L N 1.032 122.326 121.223 0.118 0.000 2.012 66 L HA -0.241 4.099 4.340 0.000 0.000 0.210 66 L C 2.342 179.278 176.870 0.110 0.000 1.073 66 L CA 1.502 56.414 54.840 0.120 0.000 0.748 66 L CB -0.390 41.763 42.059 0.156 0.000 0.891 66 L HN 0.267 nan 8.230 nan 0.000 0.431 67 E N -0.383 119.891 120.200 0.124 0.000 2.077 67 E HA -0.221 4.130 4.350 0.000 0.000 0.193 67 E C 2.345 178.973 176.600 0.047 0.000 0.989 67 E CA 1.041 57.488 56.400 0.078 0.000 0.800 67 E CB -0.066 29.688 29.700 0.090 0.000 0.746 67 E HN 0.399 nan 8.360 nan 0.000 0.452 68 R N -0.112 120.432 120.500 0.073 0.000 2.092 68 R HA -0.086 4.254 4.340 0.000 0.000 0.231 68 R C 2.254 178.616 176.300 0.103 0.000 1.119 68 R CA 1.159 57.303 56.100 0.073 0.000 0.970 68 R CB -0.297 30.052 30.300 0.081 0.000 0.864 68 R HN 0.218 nan 8.270 nan 0.000 0.440 69 F N 0.817 120.771 119.950 0.007 0.000 2.113 69 F HA -0.176 4.352 4.527 0.001 0.000 0.297 69 F C 2.016 177.833 175.800 0.028 0.000 1.103 69 F CA 1.027 59.036 58.000 0.015 0.000 1.248 69 F CB -0.036 38.960 39.000 -0.008 0.000 0.999 69 F HN -0.276 nan 8.300 nan 0.000 0.475 70 V N 0.685 120.445 119.914 -0.256 0.000 2.307 70 V HA -0.296 3.824 4.120 0.000 0.000 0.245 70 V C 2.595 178.561 176.094 -0.213 0.000 1.045 70 V CA 2.125 64.210 62.300 -0.359 0.000 1.024 70 V CB -0.924 30.768 31.823 -0.218 0.000 0.651 70 V HN 0.586 nan 8.190 nan 0.000 0.449 71 S N 0.613 116.245 115.700 -0.113 0.000 2.423 71 S HA -0.056 4.414 4.470 0.000 0.000 0.231 71 S C 1.953 176.518 174.600 -0.058 0.000 1.014 71 S CA 1.191 59.352 58.200 -0.065 0.000 0.965 71 S CB -0.575 62.605 63.200 -0.034 0.000 0.785 71 S HN 0.561 nan 8.310 nan 0.000 0.495 72 G N -0.335 108.425 108.800 -0.066 0.000 2.623 72 G HA2 0.061 4.021 3.960 0.000 0.000 0.214 72 G HA3 0.061 4.021 3.960 0.000 0.000 0.214 72 G C 0.273 175.131 174.900 -0.071 0.000 1.138 72 G CA -0.288 44.784 45.100 -0.045 0.000 0.794 72 G HN 0.543 nan 8.290 nan 0.000 0.535 73 Y N 2.231 122.349 120.300 -0.304 0.000 2.702 73 Y HA 0.243 4.793 4.550 0.000 0.000 0.336 73 Y C 0.286 176.092 175.900 -0.156 0.000 1.235 73 Y CA -0.134 57.779 58.100 -0.312 0.000 1.492 73 Y CB 0.639 38.757 38.460 -0.570 0.000 1.308 73 Y HN -0.115 nan 8.280 nan 0.000 0.589 74 K N 8.654 128.576 120.400 -0.796 0.000 2.404 74 K HA 0.265 4.586 4.320 0.000 0.000 0.257 74 K C -0.507 175.675 176.600 -0.698 0.000 1.026 74 K CA -0.352 55.609 56.287 -0.543 0.000 0.951 74 K CB 0.984 33.295 32.500 -0.315 0.000 1.203 74 K HN 0.759 nan 8.250 nan 0.000 0.446 75 M N 1.217 120.596 119.600 -0.369 0.000 2.113 75 M HA 0.005 4.485 4.480 0.000 0.000 0.288 75 M C 0.950 177.214 176.300 -0.059 0.000 1.225 75 M CA -0.128 55.116 55.300 -0.093 0.000 1.148 75 M CB 0.048 32.714 32.600 0.110 0.000 1.388 75 M HN 0.507 nan 8.290 nan 0.000 0.469 76 N N 2.047 120.760 118.700 0.022 0.000 2.131 76 N HA -0.087 4.653 4.740 0.000 0.000 0.276 76 N C -1.950 173.581 175.510 0.035 0.000 1.295 76 N CA -0.462 52.610 53.050 0.037 0.000 0.818 76 N CB 0.557 39.093 38.487 0.082 0.000 1.049 76 N HN 0.267 nan 8.380 nan 0.000 0.484 77 P HA -0.163 nan 4.420 nan 0.000 0.217 77 P C 0.807 178.126 177.300 0.032 0.000 1.148 77 P CA 1.679 64.783 63.100 0.007 0.000 0.828 77 P CB 0.230 31.928 31.700 -0.003 0.000 0.783 78 K N -1.271 119.174 120.400 0.075 0.000 2.211 78 K HA -0.047 4.273 4.320 0.000 0.000 0.203 78 K C 1.781 178.472 176.600 0.151 0.000 1.050 78 K CA 0.886 57.247 56.287 0.123 0.000 0.945 78 K CB -0.217 32.410 32.500 0.212 0.000 0.732 78 K HN 0.114 nan 8.250 nan 0.000 0.451 79 I N 0.207 120.886 120.570 0.182 0.000 2.628 79 I HA -0.020 4.150 4.170 0.000 0.000 0.255 79 I C 2.251 178.495 176.117 0.212 0.000 1.119 79 I CA 0.741 62.200 61.300 0.266 0.000 1.448 79 I CB -1.244 36.900 38.000 0.241 0.000 1.133 79 I HN -0.028 nan 8.210 nan 0.000 0.438 80 A N 0.157 123.041 122.820 0.108 0.000 2.125 80 A HA -0.192 4.128 4.320 0.000 0.000 0.219 80 A C 2.231 179.821 177.584 0.012 0.000 1.156 80 A CA 1.387 53.459 52.037 0.059 0.000 0.671 80 A CB -0.604 18.396 19.000 0.000 0.000 0.794 80 A HN 0.485 nan 8.150 nan 0.000 0.459 81 E N -0.935 119.252 120.200 -0.022 0.000 2.385 81 E HA 0.005 4.355 4.350 0.000 0.000 0.194 81 E C 1.420 177.918 176.600 -0.169 0.000 1.013 81 E CA 0.542 56.891 56.400 -0.086 0.000 0.866 81 E CB 0.106 29.749 29.700 -0.095 0.000 0.832 81 E HN 0.603 nan 8.360 nan 0.000 0.500 82 K N -1.158 119.120 120.400 -0.204 0.000 2.435 82 K HA 0.132 4.452 4.320 0.000 0.000 0.199 82 K C -0.503 175.759 176.600 -0.563 0.000 1.153 82 K CA 0.055 56.053 56.287 -0.483 0.000 0.974 82 K CB 0.941 33.003 32.500 -0.730 0.000 0.997 82 K HN -0.058 nan 8.250 nan 0.000 0.547 83 Y N 0.425 120.706 120.300 -0.032 0.000 2.499 83 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 83 Y C -0.221 175.690 175.900 0.019 0.000 0.987 83 Y CA -1.414 56.697 58.100 0.019 0.000 1.044 83 Y CB 1.338 39.833 38.460 0.059 0.000 1.245 83 Y HN -0.171 nan 8.280 nan 0.000 0.461 84 N N 0.921 119.740 118.700 0.199 0.000 2.405 84 N HA 0.551 5.291 4.740 0.000 0.000 0.299 84 N C -1.394 174.201 175.510 0.142 0.000 1.075 84 N CA -0.470 52.658 53.050 0.130 0.000 0.884 84 N CB 2.277 40.816 38.487 0.088 0.000 1.194 84 N HN 0.282 nan 8.380 nan 0.000 0.491 85 V N 1.060 121.032 119.914 0.096 0.000 2.495 85 V HA 0.599 4.719 4.120 0.000 0.000 0.298 85 V C -0.049 176.066 176.094 0.035 0.000 1.031 85 V CA -0.565 61.780 62.300 0.075 0.000 0.871 85 V CB 1.490 33.339 31.823 0.044 0.000 0.988 85 V HN 0.868 nan 8.190 nan 0.000 0.432 86 S N 3.350 119.082 115.700 0.053 0.000 2.627 86 S HA 0.818 5.288 4.470 0.000 0.000 0.283 86 S C -1.012 173.470 174.600 -0.197 0.000 1.127 86 S CA -0.819 57.339 58.200 -0.070 0.000 0.863 86 S CB 2.028 65.195 63.200 -0.055 0.000 1.121 86 S HN 0.665 nan 8.310 nan 0.000 0.479 87 V N 1.962 121.621 119.914 -0.424 0.000 2.581 87 V HA 0.651 4.771 4.120 0.000 0.000 0.303 87 V C -1.338 174.258 176.094 -0.831 0.000 1.041 87 V CA -0.296 61.710 62.300 -0.491 0.000 0.907 87 V CB 1.398 32.952 31.823 -0.449 0.000 0.994 87 V HN 1.041 nan 8.190 nan 0.000 0.442 88 H N 5.265 124.104 119.070 -0.385 0.000 2.895 88 H HA 0.531 5.087 4.556 0.000 0.000 0.373 88 H C -1.700 173.347 175.328 -0.468 0.000 1.174 88 H CA -0.301 55.591 56.048 -0.261 0.000 1.144 88 H CB 2.016 31.788 29.762 0.016 0.000 1.793 88 H HN 0.576 nan 8.280 nan 0.000 0.551 89 F N 0.028 120.122 119.950 0.239 0.000 2.569 89 F HA 0.151 4.678 4.527 0.000 0.000 0.312 89 F C 1.147 177.029 175.800 0.137 0.000 1.109 89 F CA -0.932 57.175 58.000 0.179 0.000 0.919 89 F CB 1.867 40.945 39.000 0.130 0.000 1.211 89 F HN 0.345 nan 8.300 nan 0.000 0.446 90 V N 0.033 120.115 119.914 0.281 0.000 2.878 90 V HA 0.198 4.318 4.120 0.000 0.000 0.250 90 V C 0.006 176.192 176.094 0.154 0.000 1.075 90 V CA 1.343 63.748 62.300 0.174 0.000 1.096 90 V CB -0.063 31.832 31.823 0.119 0.000 0.724 90 V HN 0.768 nan 8.190 nan 0.000 0.467 91 N N 0.839 119.650 118.700 0.184 0.000 2.594 91 N HA 0.228 4.969 4.740 0.000 0.000 0.280 91 N C 0.602 176.168 175.510 0.093 0.000 1.156 91 N CA -0.066 53.053 53.050 0.115 0.000 0.831 91 N CB 1.552 40.096 38.487 0.096 0.000 1.379 91 N HN 0.479 nan 8.380 nan 0.000 0.536 92 K N 1.214 121.628 120.400 0.024 0.000 2.360 92 K HA -0.041 4.279 4.320 0.000 0.000 0.201 92 K C 0.180 176.739 176.600 -0.069 0.000 1.046 92 K CA 1.266 57.499 56.287 -0.090 0.000 0.940 92 K CB 0.261 32.704 32.500 -0.096 0.000 0.748 92 K HN 0.270 nan 8.250 nan 0.000 0.465 93 E N 0.893 121.087 120.200 -0.010 0.000 2.479 93 E HA 0.070 4.420 4.350 0.000 0.000 0.193 93 E C -0.229 176.389 176.600 0.030 0.000 1.049 93 E CA 0.332 56.733 56.400 0.001 0.000 0.870 93 E CB 0.613 30.317 29.700 0.007 0.000 0.944 93 E HN 0.278 nan 8.360 nan 0.000 0.492 94 K N 1.444 121.881 120.400 0.060 0.000 2.954 94 K HA 0.169 4.489 4.320 0.000 0.000 0.171 94 K C -2.092 174.618 176.600 0.183 0.000 1.079 94 K CA -1.434 54.912 56.287 0.099 0.000 0.908 94 K CB 1.188 33.746 32.500 0.097 0.000 1.142 94 K HN -0.170 nan 8.250 nan 0.000 0.613 95 P HA -0.087 nan 4.420 nan 0.000 0.225 95 P C 0.552 178.136 177.300 0.474 0.000 1.156 95 P CA 0.535 63.831 63.100 0.326 0.000 0.787 95 P CB 0.240 31.976 31.700 0.061 0.000 0.802 96 R N 0.364 121.030 120.500 0.277 0.000 2.237 96 R HA 0.102 4.442 4.340 0.000 0.000 0.219 96 R C 1.167 177.520 176.300 0.088 0.000 1.080 96 R CA 0.671 56.901 56.100 0.217 0.000 0.995 96 R CB -0.438 29.930 30.300 0.114 0.000 0.875 96 R HN 0.091 nan 8.270 nan 0.000 0.462 97 A N 1.736 124.634 122.820 0.130 0.000 2.798 97 A HA 0.285 4.605 4.320 0.000 0.000 0.316 97 A C -0.728 176.919 177.584 0.105 0.000 1.506 97 A CA -0.565 51.499 52.037 0.044 0.000 1.162 97 A CB -0.464 18.584 19.000 0.079 0.000 1.138 97 A HN 0.299 nan 8.150 nan 0.000 0.532 98 Y N 0.006 120.335 120.300 0.048 0.000 2.633 98 Y HA 0.837 5.387 4.550 -0.000 0.000 0.339 98 Y C -0.047 175.811 175.900 -0.069 0.000 1.045 98 Y CA -1.487 56.538 58.100 -0.126 0.000 1.098 98 Y CB 0.994 39.244 38.460 -0.349 0.000 1.296 98 Y HN 0.397 nan 8.280 nan 0.000 0.494 99 S N 1.321 117.149 115.700 0.214 0.000 2.570 99 S HA 0.812 5.282 4.470 0.000 0.000 0.286 99 S C -1.442 173.317 174.600 0.265 0.000 1.099 99 S CA -0.960 57.369 58.200 0.215 0.000 0.913 99 S CB 1.648 64.827 63.200 -0.034 0.000 1.085 99 S HN 0.772 nan 8.310 nan 0.000 0.480 100 L N 1.620 123.003 121.223 0.267 0.000 2.329 100 L HA 0.743 5.083 4.340 0.000 0.000 0.279 100 L C -1.100 175.932 176.870 0.270 0.000 1.014 100 L CA -1.062 53.902 54.840 0.206 0.000 0.814 100 L CB 1.887 44.018 42.059 0.120 0.000 1.257 100 L HN 0.499 nan 8.230 nan 0.000 0.424 101 V N 1.458 121.543 119.914 0.286 0.000 2.483 101 V HA 0.567 4.687 4.120 0.000 0.000 0.297 101 V C 0.264 176.490 176.094 0.219 0.000 1.027 101 V CA -0.492 61.982 62.300 0.290 0.000 0.855 101 V CB 1.788 33.778 31.823 0.278 0.000 0.995 101 V HN 0.876 nan 8.190 nan 0.000 0.424 102 G N 3.918 112.833 108.800 0.191 0.000 2.415 102 G HA2 0.645 4.605 3.960 0.000 0.000 0.317 102 G HA3 0.645 4.605 3.960 0.000 0.000 0.317 102 G C -0.689 174.335 174.900 0.206 0.000 1.152 102 G CA -0.418 44.773 45.100 0.151 0.000 0.956 102 G HN 0.942 nan 8.290 nan 0.000 0.458 103 V N 0.573 120.642 119.914 0.258 0.000 2.962 103 V HA 0.804 4.924 4.120 0.000 0.000 0.313 103 V C -2.829 173.474 176.094 0.350 0.000 1.099 103 V CA -3.123 59.349 62.300 0.287 0.000 0.971 103 V CB 2.408 34.338 31.823 0.179 0.000 1.028 103 V HN 0.434 nan 8.190 nan 0.000 0.430 104 P HA 0.199 nan 4.420 nan 0.000 0.269 104 P C -0.536 176.745 177.300 -0.032 0.000 1.209 104 P CA -0.062 63.035 63.100 -0.006 0.000 0.776 104 P CB 0.273 31.989 31.700 0.026 0.000 0.876 105 K N 1.205 121.525 120.400 -0.134 0.000 2.527 105 K HA 0.071 4.391 4.320 0.000 0.000 0.278 105 K C 0.263 176.817 176.600 -0.077 0.000 0.981 105 K CA 0.353 56.584 56.287 -0.094 0.000 1.009 105 K CB -0.301 32.120 32.500 -0.132 0.000 0.895 105 K HN 0.421 nan 8.250 nan 0.000 0.493 106 T N 1.562 116.090 114.554 -0.044 0.000 2.908 106 T HA 0.134 4.484 4.350 0.000 0.000 0.301 106 T C 1.255 175.928 174.700 -0.046 0.000 1.019 106 T CA 1.174 63.255 62.100 -0.031 0.000 1.152 106 T CB 0.435 69.292 68.868 -0.018 0.000 0.966 106 T HN 0.855 nan 8.240 nan 0.000 0.540 107 G N 2.685 111.464 108.800 -0.035 0.000 2.176 107 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 107 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 107 G C 1.012 175.878 174.900 -0.056 0.000 0.979 107 G CA 0.744 45.822 45.100 -0.037 0.000 0.641 107 G HN 0.995 nan 8.290 nan 0.000 0.530 108 T N -2.225 112.280 114.554 -0.082 0.000 3.088 108 T HA 0.415 4.765 4.350 0.000 0.000 0.259 108 T C 2.517 177.163 174.700 -0.091 0.000 1.122 108 T CA 1.841 63.853 62.100 -0.146 0.000 1.095 108 T CB 0.166 68.869 68.868 -0.275 0.000 0.930 108 T HN 2.232 nan 8.240 nan 0.000 0.508 109 G N 0.117 108.922 108.800 0.009 0.000 2.241 109 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 109 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 109 G C -0.129 174.912 174.900 0.235 0.000 0.998 109 G CA 0.029 45.185 45.100 0.093 0.000 0.621 109 G HN 0.542 nan 8.290 nan 0.000 0.519 110 Y N 1.337 121.606 120.300 -0.052 0.000 2.336 110 Y HA 0.505 5.055 4.550 0.000 0.000 0.331 110 Y C 1.876 177.783 175.900 0.011 0.000 1.211 110 Y CA 0.308 58.391 58.100 -0.029 0.000 1.346 110 Y CB 1.639 40.025 38.460 -0.123 0.000 1.271 110 Y HN 0.307 nan 8.280 nan 0.000 0.538 111 T N -2.021 112.607 114.554 0.122 0.000 3.105 111 T HA 0.152 4.502 4.350 0.000 0.000 0.257 111 T C 0.157 174.925 174.700 0.114 0.000 0.949 111 T CA -0.194 61.966 62.100 0.099 0.000 0.959 111 T CB -0.235 68.668 68.868 0.059 0.000 1.205 111 T HN 0.117 nan 8.240 nan 0.000 0.496 112 L N 3.461 124.733 121.223 0.081 0.000 2.601 112 L HA 0.412 4.752 4.340 0.000 0.000 0.277 112 L C 0.316 177.294 176.870 0.180 0.000 1.219 112 L CA 0.690 55.584 54.840 0.091 0.000 0.915 112 L CB 0.122 42.199 42.059 0.029 0.000 1.160 112 L HN 0.386 nan 8.230 nan 0.000 0.494 113 S N 1.569 117.357 115.700 0.146 0.000 2.811 113 S HA 0.875 5.345 4.470 0.000 0.000 0.311 113 S C -0.970 173.714 174.600 0.139 0.000 1.152 113 S CA -0.693 57.608 58.200 0.168 0.000 0.864 113 S CB 2.326 65.639 63.200 0.188 0.000 1.226 113 S HN 0.245 nan 8.310 nan 0.000 0.541 114 V N 1.942 121.958 119.914 0.171 0.000 2.971 114 V HA 0.691 4.811 4.120 0.000 0.000 0.309 114 V C -1.544 174.740 176.094 0.318 0.000 1.130 114 V CA -0.663 61.759 62.300 0.204 0.000 0.964 114 V CB 2.028 33.936 31.823 0.141 0.000 1.029 114 V HN 0.950 nan 8.190 nan 0.000 0.427 115 W N 5.022 126.432 121.300 0.183 0.000 3.031 115 W HA 0.896 5.556 4.660 -0.000 0.000 0.337 115 W C -1.614 175.018 176.519 0.188 0.000 1.187 115 W CA -1.198 56.226 57.345 0.131 0.000 1.166 115 W CB 1.897 31.401 29.460 0.073 0.000 1.437 115 W HN 0.733 nan 8.180 nan 0.000 0.551 116 M N 2.081 121.771 119.600 0.150 0.000 2.520 116 M HA 0.420 4.901 4.480 0.000 0.000 0.280 116 M C -1.196 175.165 176.300 0.101 0.000 1.232 116 M CA -0.839 54.386 55.300 -0.124 0.000 0.892 116 M CB 1.844 34.382 32.600 -0.102 0.000 1.728 116 M HN 0.242 nan 8.290 nan 0.000 0.475 117 N N 1.437 120.135 118.700 -0.003 0.000 2.453 117 N HA 0.121 4.861 4.740 0.000 0.000 0.253 117 N C 0.979 176.419 175.510 -0.117 0.000 1.252 117 N CA 0.580 53.647 53.050 0.029 0.000 0.917 117 N CB 1.510 40.000 38.487 0.006 0.000 1.117 117 N HN 0.898 nan 8.380 nan 0.000 0.442 118 S N -0.269 115.206 115.700 -0.376 0.000 2.447 118 S HA -0.122 4.348 4.470 0.000 0.000 0.233 118 S C 1.631 176.066 174.600 -0.275 0.000 1.006 118 S CA 1.051 58.864 58.200 -0.644 0.000 0.957 118 S CB -0.430 61.938 63.200 -1.387 0.000 0.773 118 S HN 0.468 nan 8.310 nan 0.000 0.507 119 V N -1.766 118.051 119.914 -0.163 0.000 3.623 119 V HA 0.604 4.724 4.120 0.000 0.000 0.271 119 V C 1.444 177.499 176.094 -0.065 0.000 1.248 119 V CA 0.502 62.750 62.300 -0.087 0.000 1.156 119 V CB -0.961 30.832 31.823 -0.051 0.000 0.870 119 V HN 0.849 nan 8.190 nan 0.000 0.453 120 G N -0.094 108.662 108.800 -0.073 0.000 2.163 120 G HA2 -0.185 3.775 3.960 0.000 0.000 0.213 120 G HA3 -0.185 3.775 3.960 0.000 0.000 0.213 120 G C -0.373 174.475 174.900 -0.087 0.000 0.991 120 G CA 0.049 45.108 45.100 -0.068 0.000 0.653 120 G HN 0.611 nan 8.290 nan 0.000 0.518 121 D N 1.015 121.361 120.400 -0.091 0.000 2.312 121 D HA 0.515 5.155 4.640 0.000 0.000 0.252 121 D C 0.715 176.847 176.300 -0.279 0.000 1.150 121 D CA 1.026 54.926 54.000 -0.167 0.000 0.870 121 D CB 1.537 42.318 40.800 -0.031 0.000 1.153 121 D HN 0.485 nan 8.370 nan 0.000 0.457 122 G N 1.248 109.796 108.800 -0.419 0.000 2.482 122 G HA2 0.558 4.518 3.960 0.000 0.000 0.317 122 G HA3 0.558 4.518 3.960 0.000 0.000 0.317 122 G C -1.562 172.982 174.900 -0.593 0.000 1.241 122 G CA -0.511 44.441 45.100 -0.247 0.000 0.967 122 G HN 0.301 nan 8.290 nan 0.000 0.482 123 Y N 0.069 120.214 120.300 -0.259 0.000 2.492 123 Y HA 0.473 5.023 4.550 -0.000 0.000 0.346 123 Y C 0.297 176.164 175.900 -0.054 0.000 0.997 123 Y CA -0.942 57.021 58.100 -0.229 0.000 1.025 123 Y CB 2.602 40.758 38.460 -0.506 0.000 1.263 123 Y HN 0.265 nan 8.280 nan 0.000 0.454 124 K N 2.445 122.894 120.400 0.083 0.000 2.185 124 K HA 0.692 5.012 4.320 0.000 0.000 0.269 124 K C -1.322 175.345 176.600 0.112 0.000 0.987 124 K CA -0.476 55.823 56.287 0.021 0.000 0.865 124 K CB 1.110 33.498 32.500 -0.186 0.000 1.090 124 K HN 0.620 nan 8.250 nan 0.000 0.450 125 c N 1.961 120.644 118.600 0.138 0.000 2.456 125 c HA 0.393 4.963 4.570 0.000 0.000 0.325 125 c C 1.436 175.586 174.090 0.099 0.000 1.217 125 c CA -1.050 55.373 56.329 0.157 0.000 1.687 125 c CB 1.234 43.880 42.510 0.228 0.000 2.270 125 c HN 0.830 nan 8.230 nan 0.000 0.499 126 R N 1.777 122.326 120.500 0.082 0.000 2.285 126 R HA 0.051 4.392 4.340 0.000 0.000 0.213 126 R C 0.237 176.573 176.300 0.060 0.000 1.068 126 R CA 0.851 56.985 56.100 0.056 0.000 1.004 126 R CB -0.632 29.696 30.300 0.046 0.000 0.873 126 R HN 0.963 nan 8.270 nan 0.000 0.467 127 D N -3.590 116.856 120.400 0.077 0.000 2.648 127 D HA 0.165 4.805 4.640 0.000 0.000 0.244 127 D C -0.080 176.271 176.300 0.085 0.000 1.244 127 D CA -0.276 53.767 54.000 0.072 0.000 0.772 127 D CB 0.922 41.751 40.800 0.048 0.000 1.379 127 D HN -0.177 nan 8.370 nan 0.000 0.428 128 A N 0.754 123.622 122.820 0.081 0.000 1.933 128 A HA 0.089 4.410 4.320 0.000 0.000 0.218 128 A C 2.179 179.786 177.584 0.039 0.000 1.175 128 A CA 2.459 54.544 52.037 0.081 0.000 0.628 128 A CB -0.883 18.163 19.000 0.075 0.000 0.814 128 A HN 0.715 nan 8.150 nan 0.000 0.444 129 A N -0.336 122.493 122.820 0.015 0.000 1.877 129 A HA -0.096 4.224 4.320 0.000 0.000 0.216 129 A C 2.437 179.991 177.584 -0.050 0.000 1.186 129 A CA 2.120 54.141 52.037 -0.027 0.000 0.620 129 A CB -0.986 18.000 19.000 -0.023 0.000 0.822 129 A HN 0.464 nan 8.150 nan 0.000 0.443 130 S N 0.010 115.705 115.700 -0.009 0.000 2.383 130 S HA -0.112 4.359 4.470 0.000 0.000 0.229 130 S C 2.256 176.850 174.600 -0.010 0.000 1.030 130 S CA 1.335 59.531 58.200 -0.005 0.000 1.002 130 S CB -0.498 62.737 63.200 0.059 0.000 0.829 130 S HN 0.816 nan 8.310 nan 0.000 0.467 131 A N 2.028 124.889 122.820 0.069 0.000 1.873 131 A HA -0.074 4.246 4.320 0.000 0.000 0.215 131 A C 2.134 179.702 177.584 -0.026 0.000 1.186 131 A CA 1.114 53.238 52.037 0.145 0.000 0.616 131 A CB -0.468 18.670 19.000 0.229 0.000 0.823 131 A HN 0.427 nan 8.150 nan 0.000 0.442 132 R N -0.433 120.009 120.500 -0.097 0.000 2.152 132 R HA -0.066 4.274 4.340 0.000 0.000 0.232 132 R C 2.005 177.968 176.300 -0.562 0.000 1.117 132 R CA 1.106 57.045 56.100 -0.268 0.000 0.981 132 R CB -0.365 29.820 30.300 -0.192 0.000 0.870 132 R HN 0.492 nan 8.270 nan 0.000 0.451 133 A N 0.339 122.884 122.820 -0.459 0.000 2.251 133 A HA -0.001 4.319 4.320 0.000 0.000 0.209 133 A C -0.377 176.791 177.584 -0.693 0.000 1.187 133 A CA -0.013 51.702 52.037 -0.536 0.000 0.823 133 A CB -0.150 18.673 19.000 -0.294 0.000 0.846 133 A HN 0.404 nan 8.150 nan 0.000 0.486 134 H N -1.263 117.278 119.070 -0.882 0.000 2.692 134 H HA -0.142 4.414 4.556 0.000 0.000 0.316 134 H C -0.128 174.675 175.328 -0.874 0.000 1.176 134 H CA 0.646 55.614 56.048 -1.800 0.000 1.142 134 H CB -2.601 26.019 29.762 -1.904 0.000 1.475 134 H HN 0.487 nan 8.280 nan 0.000 0.423 135 L N 0.018 121.074 121.223 -0.277 0.000 2.452 135 L HA 0.064 4.404 4.340 0.000 0.000 0.267 135 L C 1.625 178.553 176.870 0.097 0.000 1.188 135 L CA 0.441 55.253 54.840 -0.045 0.000 0.821 135 L CB 0.544 42.602 42.059 -0.001 0.000 1.102 135 L HN 0.295 nan 8.230 nan 0.000 0.470 136 E N -0.470 119.764 120.200 0.057 0.000 2.490 136 E HA 0.071 4.421 4.350 0.000 0.000 0.209 136 E C -0.157 176.572 176.600 0.216 0.000 0.971 136 E CA 0.116 56.556 56.400 0.067 0.000 0.988 136 E CB 0.979 30.740 29.700 0.102 0.000 1.029 136 E HN 0.838 nan 8.360 nan 0.000 0.496 137 T N -2.297 112.347 114.554 0.151 0.000 2.778 137 T HA 0.577 4.927 4.350 0.000 0.000 0.293 137 T C -0.606 174.158 174.700 0.106 0.000 1.144 137 T CA -0.893 61.287 62.100 0.133 0.000 1.010 137 T CB 1.263 70.186 68.868 0.093 0.000 1.325 137 T HN -0.114 nan 8.240 nan 0.000 0.515 138 L N 1.043 122.317 121.223 0.085 0.000 2.331 138 L HA 0.769 5.109 4.340 0.000 0.000 0.275 138 L C -0.143 176.755 176.870 0.046 0.000 1.022 138 L CA -0.896 53.983 54.840 0.065 0.000 0.812 138 L CB 1.950 44.044 42.059 0.058 0.000 1.257 138 L HN 0.855 nan 8.230 nan 0.000 0.435 139 S N 0.696 116.418 115.700 0.036 0.000 2.720 139 S HA 0.523 4.993 4.470 0.000 0.000 0.278 139 S C -0.224 174.390 174.600 0.022 0.000 1.172 139 S CA -0.174 58.041 58.200 0.026 0.000 1.019 139 S CB 1.116 64.329 63.200 0.021 0.000 1.049 139 S HN 0.864 nan 8.310 nan 0.000 0.483 140 S N 3.722 119.433 115.700 0.020 0.000 4.114 140 S HA -0.197 4.273 4.470 0.000 0.000 0.618 140 S C -0.068 174.544 174.600 0.020 0.000 1.937 140 S CA 1.438 59.648 58.200 0.017 0.000 4.228 140 S CB -1.098 62.110 63.200 0.014 0.000 0.216 140 S HN 0.871 nan 8.310 nan 0.000 0.528 141 D N 1.580 121.991 120.400 0.019 0.000 2.559 141 D HA 0.496 5.136 4.640 0.000 0.000 0.234 141 D C -0.650 175.665 176.300 0.025 0.000 1.226 141 D CA 0.225 54.237 54.000 0.020 0.000 0.830 141 D CB 0.490 41.299 40.800 0.016 0.000 1.028 141 D HN 0.176 nan 8.370 nan 0.000 0.492 142 V N -0.537 119.394 119.914 0.027 0.000 2.914 142 V HA 0.863 4.983 4.120 0.000 0.000 0.314 142 V C 0.733 176.852 176.094 0.041 0.000 1.084 142 V CA -0.240 62.078 62.300 0.030 0.000 0.963 142 V CB 1.871 33.705 31.823 0.020 0.000 1.025 142 V HN 0.399 nan 8.190 nan 0.000 0.432 143 G N 1.984 110.815 108.800 0.052 0.000 2.396 143 G HA2 0.025 3.985 3.960 0.000 0.000 0.254 143 G HA3 0.025 3.985 3.960 0.000 0.000 0.254 143 G C -0.819 174.152 174.900 0.119 0.000 1.248 143 G CA -0.167 44.977 45.100 0.072 0.000 1.033 143 G HN 1.048 nan 8.290 nan 0.000 0.502 144 c N 0.138 118.837 118.600 0.165 0.000 2.994 144 c HA 0.850 5.420 4.570 0.000 0.000 0.304 144 c C -0.388 173.851 174.090 0.247 0.000 1.273 144 c CA -0.573 55.898 56.329 0.238 0.000 1.537 144 c CB 1.534 44.275 42.510 0.386 0.000 2.001 144 c HN 0.988 nan 8.230 nan 0.000 0.471 145 E N 0.997 121.339 120.200 0.237 0.000 2.222 145 E HA 0.641 4.991 4.350 0.000 0.000 0.267 145 E C -0.696 176.002 176.600 0.164 0.000 0.884 145 E CA -0.497 56.028 56.400 0.208 0.000 0.764 145 E CB 1.684 31.448 29.700 0.107 0.000 1.169 145 E HN 0.807 nan 8.360 nan 0.000 0.413 146 A N 3.512 126.372 122.820 0.066 0.000 2.584 146 A HA 0.235 4.555 4.320 0.000 0.000 0.239 146 A C -0.934 176.537 177.584 -0.188 0.000 1.043 146 A CA 0.411 52.235 52.037 -0.354 0.000 0.756 146 A CB -0.349 18.486 19.000 -0.275 0.000 0.963 146 A HN 0.634 nan 8.150 nan 0.000 0.511 147 F N 0.000 119.666 119.950 -0.474 0.000 2.286 147 F HA 0.000 4.527 4.527 0.000 0.000 0.279 147 F CA 0.000 57.741 58.000 -0.432 0.000 1.383 147 F CB 0.000 38.658 39.000 -0.570 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574