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 5rsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.328 4.320 0.013 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 3.141 123.352 120.200 0.019 0.000 2.558 2 E HA -0.079 4.285 4.350 0.024 0.000 0.255 2 E C 0.347 176.965 176.600 0.030 0.000 0.968 2 E CA -0.120 56.294 56.400 0.024 0.000 0.939 2 E CB 0.647 30.361 29.700 0.023 0.000 0.921 2 E HN -0.044 nan 8.360 nan 0.000 0.477 3 T N 3.684 118.258 114.554 0.034 0.000 2.860 3 T HA 0.089 4.460 4.350 0.034 0.000 0.299 3 T C 1.024 175.757 174.700 0.055 0.000 1.045 3 T CA -0.351 61.772 62.100 0.039 0.000 1.071 3 T CB 0.705 69.595 68.868 0.037 0.000 0.985 3 T HN -0.026 nan 8.240 nan 0.000 0.537 4 A N 3.928 126.783 122.820 0.058 0.000 1.933 4 A HA -0.193 4.182 4.320 0.092 0.000 0.218 4 A C 2.486 180.141 177.584 0.118 0.000 1.175 4 A CA 0.787 52.875 52.037 0.084 0.000 0.628 4 A CB -0.576 18.464 19.000 0.066 0.000 0.814 4 A HN 0.280 nan 8.150 nan 0.000 0.444 5 A N 0.614 123.484 122.820 0.083 0.000 1.873 5 A HA 0.040 4.415 4.320 0.093 0.000 0.215 5 A C 1.897 179.569 177.584 0.147 0.000 1.186 5 A CA 0.568 52.660 52.037 0.092 0.000 0.616 5 A CB -0.305 18.717 19.000 0.037 0.000 0.823 5 A HN 0.246 nan 8.150 nan 0.000 0.442 6 A N 0.189 123.071 122.820 0.103 0.000 1.930 6 A HA 0.001 4.379 4.320 0.097 0.000 0.217 6 A C 1.847 179.489 177.584 0.098 0.000 1.175 6 A CA 0.454 52.546 52.037 0.092 0.000 0.627 6 A CB -0.471 18.564 19.000 0.058 0.000 0.815 6 A HN 0.142 nan 8.150 nan 0.000 0.443 7 K N -0.807 119.652 120.400 0.099 0.000 2.057 7 K HA -0.178 4.159 4.320 0.030 0.000 0.207 7 K C 2.328 178.981 176.600 0.089 0.000 1.049 7 K CA 0.076 56.406 56.287 0.072 0.000 0.931 7 K CB -0.274 32.273 32.500 0.078 0.000 0.714 7 K HN 0.086 nan 8.250 nan 0.000 0.440 8 F N 3.231 123.222 119.950 0.068 0.000 2.091 8 F HA -0.242 4.441 4.527 0.259 0.000 0.299 8 F C 2.211 178.074 175.800 0.105 0.000 1.103 8 F CA 1.216 59.305 58.000 0.149 0.000 1.228 8 F CB -0.345 38.744 39.000 0.148 0.000 0.984 8 F HN 0.263 nan 8.300 nan 0.000 0.477 9 E N 0.947 121.274 120.200 0.211 0.000 2.077 9 E HA -0.241 4.175 4.350 0.109 0.000 0.193 9 E C 3.127 179.712 176.600 -0.024 0.000 0.989 9 E CA 1.187 57.650 56.400 0.105 0.000 0.800 9 E CB -0.407 29.373 29.700 0.133 0.000 0.746 9 E HN 0.556 nan 8.360 nan 0.000 0.452 10 R N 0.765 121.245 120.500 -0.034 0.000 2.092 10 R HA -0.214 4.114 4.340 -0.020 0.000 0.231 10 R C 1.858 178.073 176.300 -0.142 0.000 1.119 10 R CA 1.565 57.633 56.100 -0.055 0.000 0.970 10 R CB 0.108 30.384 30.300 -0.041 0.000 0.864 10 R HN 0.227 nan 8.270 nan 0.000 0.440 11 Q N -4.935 114.664 119.800 -0.335 0.000 2.212 11 Q HA -0.088 3.980 4.340 -0.453 0.000 0.199 11 Q C 0.566 175.911 176.000 -1.091 0.000 0.950 11 Q CA 2.014 57.412 55.803 -0.675 0.000 0.863 11 Q CB 1.575 29.779 28.738 -0.891 0.000 0.944 11 Q HN -0.097 7.995 8.270 -0.297 0.000 0.465 12 H N -7.090 111.635 119.070 -0.576 0.000 3.058 12 H HA 0.483 4.647 4.556 -0.927 -0.165 0.266 12 H C -1.066 174.061 175.328 -0.335 0.000 1.135 12 H CA -1.131 54.487 56.048 -0.717 0.000 1.174 12 H CB 2.128 31.258 29.762 -1.053 0.000 1.581 12 H HN -0.101 7.788 8.280 -0.652 0.000 0.553 13 M N 0.259 119.839 119.600 -0.033 0.000 2.268 13 M HA 0.322 4.833 4.480 0.052 0.000 0.344 13 M C -0.041 176.320 176.300 0.102 0.000 1.106 13 M CA -2.130 53.206 55.300 0.061 0.000 1.010 13 M CB -0.196 32.455 32.600 0.086 0.000 1.649 13 M HN -0.616 7.623 8.290 -0.084 0.000 0.443 14 D N 4.672 125.101 120.400 0.049 0.000 2.468 14 D HA 0.297 4.957 4.640 0.033 0.000 0.272 14 D C 1.043 177.387 176.300 0.073 0.000 1.221 14 D CA 0.325 54.338 54.000 0.021 0.000 0.860 14 D CB 0.618 41.392 40.800 -0.043 0.000 1.190 14 D HN 0.141 nan 8.370 nan 0.000 0.509 15 S N 0.654 116.401 115.700 0.078 0.000 2.555 15 S HA -0.008 4.523 4.470 0.102 0.000 0.230 15 S C 1.457 176.110 174.600 0.089 0.000 0.978 15 S CA 0.110 58.364 58.200 0.090 0.000 0.934 15 S CB 0.023 63.265 63.200 0.070 0.000 0.766 15 S HN 0.128 nan 8.310 nan 0.000 0.533 16 S N 0.464 116.216 115.700 0.088 0.000 2.556 16 S HA 0.286 4.788 4.470 0.053 0.000 0.216 16 S C 0.033 174.680 174.600 0.078 0.000 0.970 16 S CA -0.069 58.172 58.200 0.068 0.000 0.912 16 S CB 0.402 63.627 63.200 0.041 0.000 0.790 16 S HN 0.061 nan 8.310 nan 0.000 0.504 17 T N 1.577 116.209 114.554 0.129 0.000 2.909 17 T HA 0.197 4.571 4.350 0.039 0.000 0.299 17 T C -1.218 173.523 174.700 0.069 0.000 1.073 17 T CA -1.029 61.131 62.100 0.100 0.000 0.999 17 T CB 2.354 71.339 68.868 0.195 0.000 1.098 17 T HN -0.761 nan 8.240 nan 0.000 0.477 18 S N 1.809 117.452 115.700 -0.095 0.000 2.478 18 S HA 0.056 4.505 4.470 -0.036 0.000 0.222 18 S C 1.072 175.402 174.600 -0.450 0.000 1.008 18 S CA 0.164 58.276 58.200 -0.146 0.000 0.928 18 S CB 0.417 63.560 63.200 -0.094 0.000 0.781 18 S HN 0.023 8.275 8.310 -0.096 0.000 0.518 19 A N -0.116 122.276 122.820 -0.714 0.000 2.540 19 A HA 0.224 3.649 4.320 -1.491 0.000 0.291 19 A C -1.465 175.629 177.584 -0.817 0.000 1.083 19 A CA -0.563 50.884 52.037 -0.983 0.000 0.650 19 A CB 0.536 19.275 19.000 -0.435 0.000 1.292 19 A HN -0.199 nan 8.150 nan 0.000 0.435 20 A N 0.553 122.923 122.820 -0.750 0.000 2.354 20 A HA 0.166 3.865 4.320 -1.035 0.000 0.269 20 A C 0.548 177.957 177.584 -0.291 0.000 1.109 20 A CA -0.446 51.167 52.037 -0.708 0.000 0.800 20 A CB 0.277 18.875 19.000 -0.669 0.000 1.045 20 A HN 0.109 nan 8.150 nan 0.000 0.489 21 S N -0.179 115.442 115.700 -0.133 0.000 2.701 21 S HA 0.410 4.826 4.470 -0.089 0.000 0.242 21 S C 0.288 174.881 174.600 -0.013 0.000 1.025 21 S CA 0.357 58.518 58.200 -0.065 0.000 1.016 21 S CB -0.565 62.611 63.200 -0.040 0.000 0.977 21 S HN 1.772 nan 8.310 nan 0.000 0.546 22 S N 0.728 116.442 115.700 0.023 0.000 2.596 22 S HA 0.519 5.000 4.470 0.018 0.000 0.270 22 S C 0.476 175.115 174.600 0.064 0.000 1.155 22 S CA 0.057 58.279 58.200 0.038 0.000 0.827 22 S CB 0.986 64.210 63.200 0.040 0.000 1.130 22 S HN 0.404 nan 8.310 nan 0.000 0.467 23 S N 0.504 116.236 115.700 0.053 0.000 2.603 23 S HA -0.041 4.474 4.470 0.074 0.000 0.229 23 S C 0.243 174.897 174.600 0.090 0.000 0.972 23 S CA 0.037 58.278 58.200 0.068 0.000 0.935 23 S CB -0.141 63.088 63.200 0.048 0.000 0.769 23 S HN 0.026 nan 8.310 nan 0.000 0.536 24 N N 0.963 119.713 118.700 0.083 0.000 2.412 24 N HA 0.034 4.811 4.740 0.061 0.000 0.184 24 N C 1.204 176.752 175.510 0.064 0.000 1.101 24 N CA 0.045 53.135 53.050 0.065 0.000 0.881 24 N CB -0.081 38.424 38.487 0.030 0.000 0.969 24 N HN -0.056 8.308 8.380 0.073 0.060 0.459 25 Y N 2.295 122.584 120.300 -0.018 0.000 2.040 25 Y HA -0.279 4.227 4.550 -0.074 0.000 0.275 25 Y C 1.372 177.222 175.900 -0.082 0.000 1.171 25 Y CA 1.236 59.302 58.100 -0.058 0.000 1.123 25 Y CB -0.382 38.052 38.460 -0.043 0.000 0.963 25 Y HN -0.209 nan 8.280 nan 0.000 0.493 26 c N 1.281 119.926 118.600 0.076 0.000 2.413 26 c HA -0.171 4.337 4.570 -0.103 0.000 0.276 26 c C 2.303 176.348 174.090 -0.075 0.000 1.236 26 c CA -0.920 55.414 56.329 0.008 0.000 1.735 26 c CB -1.901 40.700 42.510 0.152 0.000 2.031 26 c HN 0.265 nan 8.230 nan 0.000 0.474 27 N N 1.512 120.242 118.700 0.049 0.000 2.069 27 N HA -0.221 4.644 4.740 0.208 0.000 0.191 27 N C 1.639 177.118 175.510 -0.052 0.000 1.031 27 N CA 1.889 54.985 53.050 0.077 0.000 0.852 27 N CB -0.427 38.112 38.487 0.087 0.000 1.018 27 N HN 0.672 nan 8.380 nan 0.000 0.423 28 Q N -0.174 119.543 119.800 -0.138 0.000 2.016 28 Q HA 0.070 4.335 4.340 -0.125 0.000 0.200 28 Q C 2.139 177.972 176.000 -0.279 0.000 0.978 28 Q CA 1.206 56.894 55.803 -0.191 0.000 0.833 28 Q CB -0.052 28.559 28.738 -0.211 0.000 0.895 28 Q HN 0.268 nan 8.270 nan 0.000 0.427 29 M N -1.481 117.832 119.600 -0.479 0.000 2.117 29 M HA -0.189 3.970 4.480 -0.534 0.000 0.262 29 M C 1.538 177.676 176.300 -0.270 0.000 1.065 29 M CA 1.096 56.043 55.300 -0.589 0.000 1.114 29 M CB -0.049 31.778 32.600 -1.288 0.000 1.361 29 M HN -0.194 nan 8.290 nan 0.000 0.408 30 M N -0.849 118.634 119.600 -0.196 0.000 2.149 30 M HA -0.373 4.083 4.480 -0.039 0.000 0.261 30 M C 2.411 178.670 176.300 -0.069 0.000 1.064 30 M CA 1.453 56.676 55.300 -0.128 0.000 1.102 30 M CB -0.842 31.536 32.600 -0.371 0.000 1.369 30 M HN 0.130 8.266 8.290 -0.257 0.000 0.408 31 K N 1.586 121.946 120.400 -0.066 0.000 2.007 31 K HA -0.003 4.314 4.320 -0.006 0.000 0.206 31 K C 2.410 178.978 176.600 -0.054 0.000 1.047 31 K CA 1.448 57.713 56.287 -0.037 0.000 0.937 31 K CB -0.297 32.184 32.500 -0.033 0.000 0.718 31 K HN 0.201 nan 8.250 nan 0.000 0.438 32 S N 0.762 116.408 115.700 -0.090 0.000 2.399 32 S HA -0.094 4.335 4.470 -0.067 0.000 0.231 32 S C 1.762 176.321 174.600 -0.069 0.000 1.022 32 S CA 0.999 59.146 58.200 -0.088 0.000 0.983 32 S CB -0.667 62.461 63.200 -0.120 0.000 0.803 32 S HN 0.001 nan 8.310 nan 0.000 0.480 33 R N 1.512 121.976 120.500 -0.061 0.000 2.335 33 R HA 0.101 4.420 4.340 -0.034 0.000 0.223 33 R C 0.070 176.353 176.300 -0.029 0.000 0.940 33 R CA -0.370 55.711 56.100 -0.032 0.000 1.086 33 R CB -0.655 29.655 30.300 0.018 0.000 1.073 33 R HN 0.147 nan 8.270 nan 0.000 0.504 34 N N -1.685 117.000 118.700 -0.025 0.000 2.747 34 N HA -0.297 4.443 4.740 -0.001 0.000 0.249 34 N C -0.333 175.175 175.510 -0.003 0.000 1.107 34 N CA 0.376 53.421 53.050 -0.009 0.000 0.707 34 N CB -0.349 38.132 38.487 -0.010 0.000 1.054 34 N HN 0.111 nan 8.380 nan 0.000 0.555 35 L N -2.149 119.066 121.223 -0.013 0.000 2.599 35 L HA 0.081 4.407 4.340 -0.025 0.000 0.230 35 L C 1.948 178.847 176.870 0.049 0.000 1.141 35 L CA 0.935 55.766 54.840 -0.015 0.000 0.877 35 L CB -0.382 41.631 42.059 -0.076 0.000 1.009 35 L HN 0.187 8.388 8.230 -0.020 0.017 0.447 36 T N -3.900 110.704 114.554 0.082 0.000 3.228 36 T HA 0.370 4.843 4.350 0.205 0.000 0.278 36 T C 1.344 176.167 174.700 0.206 0.000 1.014 36 T CA -0.698 61.502 62.100 0.166 0.000 0.904 36 T CB 0.068 69.036 68.868 0.167 0.000 1.110 36 T HN -0.364 nan 8.240 nan 0.000 0.541 37 K N 1.416 121.904 120.400 0.147 0.000 2.044 37 K HA 0.045 4.451 4.320 0.143 0.000 0.204 37 K C 1.561 178.305 176.600 0.240 0.000 1.049 37 K CA 0.793 57.174 56.287 0.156 0.000 0.945 37 K CB 0.295 32.843 32.500 0.080 0.000 0.724 37 K HN 0.002 nan 8.250 nan 0.000 0.440 38 D N -1.378 119.108 120.400 0.143 0.000 2.301 38 D HA 0.037 4.705 4.640 0.046 0.000 0.206 38 D C 0.724 176.899 176.300 -0.208 0.000 0.979 38 D CA 0.211 54.222 54.000 0.020 0.000 0.874 38 D CB 0.635 41.425 40.800 -0.016 0.000 0.968 38 D HN 0.226 nan 8.370 nan 0.000 0.510 39 R N -0.608 119.861 120.500 -0.052 0.000 2.774 39 R HA 0.198 4.224 4.340 -0.523 0.000 0.279 39 R C -1.682 174.732 176.300 0.191 0.000 1.022 39 R CA -0.343 55.674 56.100 -0.137 0.000 0.855 39 R CB -0.096 30.112 30.300 -0.154 0.000 1.279 39 R HN -0.610 nan 8.270 nan 0.000 0.485 40 c N 2.126 120.858 118.600 0.220 0.000 2.416 40 c HA 0.391 5.144 4.570 0.305 0.000 0.355 40 c C 1.200 175.403 174.090 0.188 0.000 1.211 40 c CA -1.105 55.367 56.329 0.238 0.000 1.699 40 c CB -1.625 40.976 42.510 0.152 0.000 2.310 40 c HN 0.109 nan 8.230 nan 0.000 0.539 41 K N 6.677 127.202 120.400 0.209 0.000 2.447 41 K HA 0.049 4.430 4.320 0.101 0.000 0.281 41 K C -0.951 175.794 176.600 0.242 0.000 1.031 41 K CA -1.100 55.275 56.287 0.146 0.000 1.019 41 K CB 1.124 33.665 32.500 0.069 0.000 0.918 41 K HN 0.120 nan 8.250 nan 0.000 0.476 42 P HA -0.084 4.441 4.420 0.175 0.000 0.219 42 P C -0.340 177.091 177.300 0.218 0.000 1.150 42 P CA 0.749 63.951 63.100 0.171 0.000 0.814 42 P CB 0.295 32.048 31.700 0.089 0.000 0.787 43 V N -0.756 119.248 119.914 0.150 0.000 2.851 43 V HA 0.487 4.691 4.120 0.141 0.000 0.307 43 V C -0.470 175.623 176.094 -0.001 0.000 1.129 43 V CA -0.579 61.779 62.300 0.095 0.000 0.932 43 V CB 1.972 33.842 31.823 0.078 0.000 1.024 43 V HN -0.306 nan 8.190 nan 0.000 0.426 44 N N 3.280 121.928 118.700 -0.087 0.000 2.446 44 N HA 0.270 4.890 4.740 -0.200 0.000 0.272 44 N C -1.179 174.124 175.510 -0.345 0.000 1.127 44 N CA -0.017 52.881 53.050 -0.253 0.000 0.896 44 N CB 1.454 39.700 38.487 -0.403 0.000 1.658 44 N HN 0.234 nan 8.380 nan 0.000 0.483 45 T N 4.952 119.193 114.554 -0.521 0.000 2.829 45 T HA 0.573 4.713 4.350 -0.351 0.000 0.280 45 T C -1.418 172.825 174.700 -0.761 0.000 0.999 45 T CA -0.189 61.543 62.100 -0.613 0.000 0.983 45 T CB 1.251 69.524 68.868 -0.992 0.000 0.968 45 T HN 0.014 nan 8.240 nan 0.000 0.446 46 F N 4.187 123.977 119.950 -0.266 0.000 2.469 46 F HA 0.248 4.800 4.527 -0.252 -0.176 0.332 46 F C -1.251 174.347 175.800 -0.337 0.000 1.103 46 F CA -0.995 56.845 58.000 -0.266 0.000 0.979 46 F CB 2.648 41.537 39.000 -0.185 0.000 1.137 46 F HN 0.597 8.845 8.300 -0.087 0.000 0.463 47 V N 2.501 122.353 119.914 -0.104 0.000 2.417 47 V HA 0.284 4.520 4.120 -0.032 -0.135 0.291 47 V C 0.688 176.710 176.094 -0.119 0.000 1.024 47 V CA -0.951 61.311 62.300 -0.062 0.000 0.861 47 V CB 0.849 32.723 31.823 0.086 0.000 0.985 47 V HN 0.513 8.685 8.190 -0.031 0.000 0.436 48 H N 7.861 126.980 119.070 0.082 0.000 2.423 48 H HA 0.555 5.151 4.556 0.066 0.000 0.227 48 H C 0.849 176.206 175.328 0.048 0.000 1.596 48 H CA -0.783 55.297 56.048 0.054 0.000 1.207 48 H CB -0.393 29.371 29.762 0.005 0.000 1.595 48 H HN 0.105 nan 8.280 nan 0.000 0.534 49 E N 0.116 120.399 120.200 0.139 0.000 2.458 49 E HA 0.327 4.735 4.350 0.098 0.000 0.278 49 E C 0.386 177.042 176.600 0.093 0.000 1.004 49 E CA -0.720 55.744 56.400 0.106 0.000 0.823 49 E CB 2.117 31.877 29.700 0.100 0.000 1.396 49 E HN -0.235 nan 8.360 nan 0.000 0.463 50 S N 1.171 116.918 115.700 0.077 0.000 2.585 50 S HA 0.195 4.707 4.470 0.070 0.000 0.273 50 S C 2.083 176.730 174.600 0.079 0.000 1.339 50 S CA -0.837 57.405 58.200 0.069 0.000 1.028 50 S CB 0.701 63.933 63.200 0.053 0.000 0.906 50 S HN 0.012 nan 8.310 nan 0.000 0.528 51 L N 4.229 125.500 121.223 0.079 0.000 2.046 51 L HA -0.158 4.258 4.340 0.128 0.000 0.208 51 L C 2.737 179.646 176.870 0.065 0.000 1.077 51 L CA 1.257 56.153 54.840 0.094 0.000 0.747 51 L CB -1.078 41.036 42.059 0.091 0.000 0.896 51 L HN 0.368 nan 8.230 nan 0.000 0.432 52 A N 0.785 123.633 122.820 0.047 0.000 1.917 52 A HA -0.221 4.112 4.320 0.021 0.000 0.219 52 A C 0.993 178.594 177.584 0.027 0.000 1.182 52 A CA 1.333 53.388 52.037 0.031 0.000 0.633 52 A CB -0.659 18.358 19.000 0.028 0.000 0.819 52 A HN 0.183 nan 8.150 nan 0.000 0.448 53 D N -1.102 119.321 120.400 0.039 0.000 2.178 53 D HA -0.052 4.607 4.640 0.032 0.000 0.202 53 D C 0.761 177.083 176.300 0.036 0.000 0.974 53 D CA 0.673 54.696 54.000 0.039 0.000 0.841 53 D CB 0.020 40.850 40.800 0.050 0.000 0.953 53 D HN 0.407 nan 8.370 nan 0.000 0.478 54 V N 0.244 120.190 119.914 0.054 0.000 2.407 54 V HA -0.199 3.954 4.120 0.056 0.000 0.245 54 V C 2.840 178.918 176.094 -0.027 0.000 1.041 54 V CA 1.015 63.349 62.300 0.058 0.000 1.040 54 V CB 0.113 32.033 31.823 0.162 0.000 0.671 54 V HN -0.185 7.912 8.190 0.067 0.133 0.455 55 Q N 1.375 121.155 119.800 -0.033 0.000 2.181 55 Q HA -0.228 4.010 4.340 -0.170 0.000 0.205 55 Q C 2.713 178.647 176.000 -0.110 0.000 0.980 55 Q CA 1.532 57.275 55.803 -0.099 0.000 0.862 55 Q CB -0.744 27.959 28.738 -0.058 0.000 0.905 55 Q HN 0.449 nan 8.270 nan 0.000 0.429 56 A N 0.604 123.386 122.820 -0.064 0.000 2.121 56 A HA -0.150 4.131 4.320 -0.065 0.000 0.218 56 A C 0.815 178.334 177.584 -0.107 0.000 1.154 56 A CA 1.118 53.119 52.037 -0.061 0.000 0.679 56 A CB -0.166 18.825 19.000 -0.015 0.000 0.795 56 A HN 0.413 nan 8.150 nan 0.000 0.458 57 V N -1.403 118.438 119.914 -0.121 0.000 2.720 57 V HA -0.346 3.686 4.120 -0.146 0.000 0.256 57 V C 1.307 177.245 176.094 -0.260 0.000 1.082 57 V CA 1.296 63.504 62.300 -0.154 0.000 1.101 57 V CB -0.120 31.639 31.823 -0.107 0.000 0.693 57 V HN -0.044 7.921 8.190 -0.099 0.166 0.479 58 c N -1.131 117.265 118.600 -0.340 0.000 2.485 58 c HA -0.073 3.957 4.570 -0.899 0.000 0.283 58 c C 2.453 176.127 174.090 -0.693 0.000 1.478 58 c CA 0.761 56.713 56.329 -0.629 0.000 1.741 58 c CB -2.210 39.970 42.510 -0.550 0.000 1.675 58 c HN -0.228 7.709 8.230 -0.266 0.133 0.573 59 S N -2.607 112.864 115.700 -0.382 0.000 2.730 59 S HA 0.241 4.563 4.470 -0.247 0.000 0.244 59 S C 0.336 174.859 174.600 -0.128 0.000 1.022 59 S CA -0.245 57.827 58.200 -0.214 0.000 1.014 59 S CB -0.354 62.795 63.200 -0.085 0.000 0.963 59 S HN 0.442 nan 8.310 nan 0.000 0.540 60 Q N 1.225 120.892 119.800 -0.221 0.000 2.963 60 Q HA 0.419 4.494 4.340 -0.441 0.000 0.196 60 Q C -0.553 175.315 176.000 -0.221 0.000 1.137 60 Q CA -0.850 54.662 55.803 -0.485 0.000 0.567 60 Q CB 0.235 28.472 28.738 -0.836 0.000 4.889 60 Q HN 0.235 nan 8.270 nan 0.000 0.337 61 K N 2.801 122.972 120.400 -0.381 0.000 2.349 61 K HA 0.034 4.400 4.320 0.076 0.000 0.289 61 K C 0.288 176.891 176.600 0.006 0.000 1.064 61 K CA 0.038 56.294 56.287 -0.052 0.000 0.947 61 K CB -0.088 32.377 32.500 -0.059 0.000 1.007 61 K HN 0.230 nan 8.250 nan 0.000 0.478 62 N N 6.898 125.596 118.700 -0.003 0.000 2.452 62 N HA 0.086 4.313 4.740 -0.855 0.000 0.266 62 N C -0.828 174.534 175.510 -0.246 0.000 1.175 62 N CA -0.025 52.828 53.050 -0.327 0.000 0.945 62 N CB 0.488 38.844 38.487 -0.218 0.000 1.063 62 N HN 0.201 nan 8.380 nan 0.000 0.472 63 V N 2.662 122.386 119.914 -0.318 0.000 3.007 63 V HA 0.213 4.247 4.120 -0.143 0.000 0.311 63 V C -0.187 175.794 176.094 -0.190 0.000 1.120 63 V CA -0.950 61.233 62.300 -0.195 0.000 0.980 63 V CB 1.466 33.201 31.823 -0.147 0.000 1.033 63 V HN -0.104 7.670 8.190 -0.498 0.118 0.429 64 A N 4.235 126.980 122.820 -0.124 0.000 2.462 64 A HA 0.050 4.307 4.320 -0.105 0.000 0.243 64 A C 0.057 177.590 177.584 -0.086 0.000 1.076 64 A CA -0.284 51.696 52.037 -0.096 0.000 0.773 64 A CB 0.492 19.454 19.000 -0.063 0.000 1.010 64 A HN 0.098 nan 8.150 nan 0.000 0.493 65 c N 2.564 121.123 118.600 -0.068 0.000 2.656 65 c HA -0.008 4.630 4.570 -0.045 -0.095 0.391 65 c C 2.519 176.602 174.090 -0.013 0.000 1.300 65 c CA -1.075 55.236 56.329 -0.030 0.000 2.302 65 c CB -0.255 42.261 42.510 0.010 0.000 2.655 65 c HN 0.534 8.604 8.230 -0.064 0.122 0.656 66 K N 4.631 125.036 120.400 0.009 0.000 2.160 66 K HA -0.266 4.052 4.320 -0.003 0.000 0.206 66 K C 0.413 177.020 176.600 0.011 0.000 1.047 66 K CA 2.075 58.369 56.287 0.011 0.000 0.930 66 K CB -0.036 32.480 32.500 0.028 0.000 0.720 66 K HN 0.362 nan 8.250 nan 0.000 0.450 67 N N -1.344 117.365 118.700 0.015 0.000 2.461 67 N HA -0.109 4.632 4.740 0.002 0.000 0.188 67 N C 1.142 176.645 175.510 -0.011 0.000 1.134 67 N CA 0.325 53.376 53.050 0.000 0.000 0.878 67 N CB -0.273 38.209 38.487 -0.008 0.000 0.972 67 N HN 0.100 8.475 8.380 0.029 0.023 0.456 68 G N -0.760 108.030 108.800 -0.016 0.000 2.194 68 G HA2 -0.282 3.663 3.960 -0.025 0.000 0.236 68 G HA3 -0.282 3.667 3.960 -0.019 0.000 0.236 68 G C -0.263 174.620 174.900 -0.028 0.000 0.987 68 G CA -0.420 44.667 45.100 -0.022 0.000 0.635 68 G HN -0.165 nan 8.290 nan 0.000 0.520 69 Q N 0.934 120.716 119.800 -0.029 0.000 2.392 69 Q HA 0.173 4.497 4.340 -0.027 0.000 0.262 69 Q C 1.029 177.000 176.000 -0.049 0.000 1.003 69 Q CA -0.295 55.489 55.803 -0.032 0.000 0.888 69 Q CB 0.563 29.284 28.738 -0.029 0.000 1.260 69 Q HN -0.158 nan 8.270 nan 0.000 0.435 70 T N 2.798 117.323 114.554 -0.049 0.000 3.134 70 T HA 0.282 4.569 4.350 -0.105 0.000 0.260 70 T C 0.308 174.950 174.700 -0.097 0.000 1.027 70 T CA 0.220 62.274 62.100 -0.078 0.000 0.913 70 T CB -0.103 68.737 68.868 -0.046 0.000 1.046 70 T HN 0.262 nan 8.240 nan 0.000 0.553 71 N N 2.422 121.089 118.700 -0.055 0.000 2.295 71 N HA 0.032 4.793 4.740 0.036 0.000 0.221 71 N C -0.015 175.432 175.510 -0.105 0.000 1.129 71 N CA -0.243 52.807 53.050 -0.001 0.000 0.836 71 N CB -0.828 37.734 38.487 0.126 0.000 1.040 71 N HN -0.134 nan 8.380 nan 0.000 0.494 72 c N 0.539 118.970 118.600 -0.281 0.000 2.364 72 c HA 0.653 5.167 4.570 -0.094 0.000 0.356 72 c C -1.273 172.452 174.090 -0.608 0.000 1.201 72 c CA -0.935 55.239 56.329 -0.258 0.000 2.227 72 c CB 0.806 43.221 42.510 -0.159 0.000 2.387 72 c HN -0.206 nan 8.230 nan 0.000 0.546 73 Y N -0.471 119.753 120.300 -0.128 0.000 2.504 73 Y HA 0.286 4.959 4.550 -0.118 -0.194 0.344 73 Y C -2.236 173.560 175.900 -0.174 0.000 1.023 73 Y CA -0.587 57.428 58.100 -0.141 0.000 1.020 73 Y CB 4.136 42.506 38.460 -0.150 0.000 1.282 73 Y HN 0.786 9.044 8.280 -0.036 0.000 0.454 74 Q N 3.208 122.978 119.800 -0.050 0.000 2.322 74 Q HA 0.801 5.322 4.340 -0.078 -0.228 0.265 74 Q C -0.186 175.751 176.000 -0.104 0.000 0.985 74 Q CA -2.184 53.571 55.803 -0.080 0.000 0.849 74 Q CB 3.893 32.579 28.738 -0.088 0.000 1.274 74 Q HN 0.806 8.926 8.270 -0.057 0.117 0.449 75 S N 6.816 122.503 115.700 -0.022 0.000 2.537 75 S HA -0.083 4.515 4.470 -0.093 -0.183 0.286 75 S C 1.595 176.296 174.600 0.168 0.000 1.299 75 S CA 0.081 58.292 58.200 0.019 0.000 1.067 75 S CB -0.153 63.095 63.200 0.079 0.000 0.864 75 S HN 0.332 8.642 8.310 0.001 0.000 0.494 76 Y N 3.624 124.013 120.300 0.147 0.000 2.224 76 Y HA -0.013 4.615 4.550 0.130 0.000 0.289 76 Y C 1.433 177.463 175.900 0.217 0.000 1.146 76 Y CA -0.484 57.705 58.100 0.148 0.000 1.182 76 Y CB -0.215 38.296 38.460 0.086 0.000 0.983 76 Y HN 0.215 nan 8.280 nan 0.000 0.524 77 S N -0.599 115.267 115.700 0.277 0.000 2.681 77 S HA 0.306 4.827 4.470 0.085 0.000 0.299 77 S C 0.358 174.855 174.600 -0.172 0.000 1.113 77 S CA -1.018 57.231 58.200 0.082 0.000 1.013 77 S CB 0.289 63.526 63.200 0.063 0.000 1.076 77 S HN -0.140 nan 8.310 nan 0.000 0.534 78 T N 1.265 115.607 114.554 -0.354 0.000 2.899 78 T HA 0.020 4.038 4.350 -0.553 0.000 0.295 78 T C -0.723 173.902 174.700 -0.125 0.000 1.033 78 T CA 0.644 62.510 62.100 -0.391 0.000 1.084 78 T CB 0.845 69.506 68.868 -0.346 0.000 0.979 78 T HN 0.139 nan 8.240 nan 0.000 0.532 79 M N 2.092 121.657 119.600 -0.059 0.000 2.572 79 M HA 0.185 4.794 4.480 0.019 -0.118 0.299 79 M C 0.344 176.672 176.300 0.046 0.000 1.205 79 M CA -0.844 54.468 55.300 0.020 0.000 0.876 79 M CB 3.115 35.754 32.600 0.066 0.000 1.728 79 M HN 0.825 9.036 8.290 -0.065 0.040 0.458 80 S N 3.708 119.452 115.700 0.074 0.000 2.455 80 S HA 0.388 4.890 4.470 0.053 0.000 0.278 80 S C 0.817 175.544 174.600 0.212 0.000 1.216 80 S CA -0.652 57.608 58.200 0.100 0.000 1.055 80 S CB -0.561 62.682 63.200 0.073 0.000 0.939 80 S HN 0.062 nan 8.310 nan 0.000 0.494 81 I N 4.102 124.782 120.570 0.183 0.000 2.828 81 I HA 0.911 5.169 4.170 0.147 0.000 0.302 81 I C -1.485 174.725 176.117 0.154 0.000 1.101 81 I CA -0.694 60.702 61.300 0.161 0.000 1.031 81 I CB 3.664 41.720 38.000 0.093 0.000 1.231 81 I HN -0.033 nan 8.210 nan 0.000 0.427 82 T N 4.217 118.851 114.554 0.133 0.000 2.809 82 T HA 0.435 5.039 4.350 0.079 -0.206 0.284 82 T C -0.107 174.659 174.700 0.110 0.000 0.992 82 T CA -0.706 61.472 62.100 0.131 0.000 0.957 82 T CB 1.029 69.976 68.868 0.132 0.000 0.942 82 T HN 0.431 8.718 8.240 0.079 0.000 0.439 83 D N 7.011 127.458 120.400 0.078 0.000 2.198 83 D HA 0.477 5.109 4.640 -0.014 0.000 0.245 83 D C -0.125 176.236 176.300 0.101 0.000 1.079 83 D CA -0.163 53.866 54.000 0.048 0.000 0.854 83 D CB 1.098 41.925 40.800 0.045 0.000 1.148 83 D HN 0.285 nan 8.370 nan 0.000 0.456 84 c N 3.803 122.456 118.600 0.088 0.000 2.322 84 c HA 0.654 5.337 4.570 0.188 0.000 0.324 84 c C 0.507 174.715 174.090 0.196 0.000 1.249 84 c CA -1.298 55.112 56.329 0.135 0.000 1.453 84 c CB 0.101 42.624 42.510 0.022 0.000 2.145 84 c HN 0.272 nan 8.230 nan 0.000 0.466 85 R N 3.771 124.438 120.500 0.279 0.000 2.561 85 R HA 0.446 4.936 4.340 0.251 0.000 0.297 85 R C -0.089 176.356 176.300 0.241 0.000 0.969 85 R CA -0.128 56.123 56.100 0.253 0.000 0.879 85 R CB 1.275 31.656 30.300 0.135 0.000 1.178 85 R HN 0.423 nan 8.270 nan 0.000 0.445 86 E N 4.096 124.375 120.200 0.132 0.000 2.452 86 E HA -0.042 3.925 4.350 -0.639 0.000 0.261 86 E C 0.846 177.378 176.600 -0.113 0.000 0.987 86 E CA 0.180 56.451 56.400 -0.214 0.000 0.926 86 E CB 0.603 30.201 29.700 -0.171 0.000 0.934 86 E HN 0.164 nan 8.360 nan 0.000 0.452 87 T N 2.602 117.063 114.554 -0.155 0.000 2.874 87 T HA 0.160 4.488 4.350 -0.037 0.000 0.281 87 T C 1.158 175.815 174.700 -0.071 0.000 0.994 87 T CA -0.530 61.523 62.100 -0.079 0.000 1.015 87 T CB 0.737 69.553 68.868 -0.087 0.000 1.028 87 T HN -0.043 nan 8.240 nan 0.000 0.523 88 G N 3.153 111.929 108.800 -0.040 0.000 2.509 88 G HA2 0.002 3.944 3.960 -0.030 0.000 0.218 88 G HA3 0.002 3.950 3.960 -0.019 0.000 0.218 88 G C 0.715 175.593 174.900 -0.036 0.000 1.124 88 G CA 0.109 45.191 45.100 -0.031 0.000 0.776 88 G HN 0.065 nan 8.290 nan 0.000 0.547 89 S N -0.239 115.435 115.700 -0.044 0.000 2.575 89 S HA 0.222 4.674 4.470 -0.030 0.000 0.215 89 S C 1.166 175.731 174.600 -0.058 0.000 0.966 89 S CA -0.305 57.870 58.200 -0.041 0.000 0.911 89 S CB 0.144 63.324 63.200 -0.034 0.000 0.780 89 S HN 0.270 nan 8.310 nan 0.000 0.514 90 S N 3.610 119.257 115.700 -0.088 0.000 2.516 90 S HA 0.034 4.430 4.470 -0.123 0.000 0.282 90 S C 0.323 174.889 174.600 -0.058 0.000 1.286 90 S CA -0.266 57.863 58.200 -0.119 0.000 1.066 90 S CB 0.412 63.486 63.200 -0.211 0.000 0.884 90 S HN -0.210 nan 8.310 nan 0.000 0.491 91 K N 4.642 125.018 120.400 -0.039 0.000 2.690 91 K HA 0.269 4.605 4.320 0.026 0.000 0.243 91 K C -0.512 176.100 176.600 0.020 0.000 0.982 91 K CA -0.394 55.895 56.287 0.005 0.000 0.955 91 K CB 0.228 32.723 32.500 -0.009 0.000 1.185 91 K HN 0.024 nan 8.250 nan 0.000 0.467 92 Y N 7.364 127.649 120.300 -0.025 0.000 2.895 92 Y HA -0.024 4.523 4.550 -0.006 0.000 0.334 92 Y C -1.038 174.858 175.900 -0.006 0.000 1.261 92 Y CA -0.481 57.613 58.100 -0.010 0.000 1.560 92 Y CB 1.030 39.488 38.460 -0.003 0.000 1.253 92 Y HN 0.364 nan 8.280 nan 0.000 0.582 93 P HA 0.104 3.323 4.420 -2.001 0.000 0.249 93 P C -0.715 176.337 177.300 -0.413 0.000 1.229 93 P CA -0.116 62.355 63.100 -1.048 0.000 0.788 93 P CB 0.352 31.482 31.700 -0.949 0.000 1.072 94 N N 1.176 119.744 118.700 -0.220 0.000 2.968 94 N HA 0.116 4.794 4.740 -0.105 0.000 0.271 94 N C -0.437 175.025 175.510 -0.079 0.000 1.174 94 N CA -0.512 52.469 53.050 -0.114 0.000 1.096 94 N CB -0.871 37.567 38.487 -0.082 0.000 1.403 94 N HN -0.182 nan 8.380 nan 0.000 0.522 95 c N 2.059 120.628 118.600 -0.051 0.000 2.593 95 c HA 0.419 4.921 4.570 -0.113 0.000 0.409 95 c C 1.168 175.193 174.090 -0.108 0.000 1.304 95 c CA -2.003 54.289 56.329 -0.060 0.000 2.007 95 c CB -1.302 41.284 42.510 0.126 0.000 2.614 95 c HN -0.034 nan 8.230 nan 0.000 0.585 96 A N 4.553 127.172 122.820 -0.335 0.000 2.393 96 A HA 0.417 4.716 4.320 -0.034 0.000 0.306 96 A C -1.737 175.553 177.584 -0.491 0.000 1.050 96 A CA -0.431 51.477 52.037 -0.214 0.000 0.724 96 A CB 1.162 20.092 19.000 -0.116 0.000 1.248 96 A HN 0.157 nan 8.150 nan 0.000 0.424 97 Y N 0.845 121.161 120.300 0.027 0.000 2.512 97 Y HA 0.396 4.970 4.550 0.040 0.000 0.348 97 Y C -1.219 174.709 175.900 0.046 0.000 0.990 97 Y CA -0.749 57.376 58.100 0.041 0.000 1.033 97 Y CB 2.996 41.491 38.460 0.057 0.000 1.259 97 Y HN 0.074 nan 8.280 nan 0.000 0.461 98 K N 2.385 122.904 120.400 0.199 0.000 2.201 98 K HA 0.245 4.632 4.320 0.112 0.000 0.278 98 K C 0.787 177.489 176.600 0.170 0.000 1.027 98 K CA -0.224 56.146 56.287 0.139 0.000 0.909 98 K CB 0.799 33.358 32.500 0.097 0.000 1.062 98 K HN 0.732 8.993 8.250 0.215 0.118 0.465 99 T N 10.820 125.461 114.554 0.144 0.000 2.744 99 T HA 0.285 4.743 4.350 0.181 0.000 0.291 99 T C 0.020 174.775 174.700 0.093 0.000 0.957 99 T CA -0.194 61.993 62.100 0.146 0.000 1.002 99 T CB 0.865 69.826 68.868 0.154 0.000 0.919 99 T HN 0.133 nan 8.240 nan 0.000 0.468 100 T N 6.893 121.497 114.554 0.084 0.000 2.792 100 T HA 0.237 4.610 4.350 0.038 0.000 0.280 100 T C -0.408 174.310 174.700 0.031 0.000 0.990 100 T CA -0.587 61.544 62.100 0.050 0.000 0.960 100 T CB 1.597 70.496 68.868 0.051 0.000 0.939 100 T HN 0.545 8.747 8.240 0.105 0.101 0.439 101 Q N 6.190 125.990 119.800 -0.000 0.000 2.257 101 Q HA 0.435 4.766 4.340 -0.016 0.000 0.255 101 Q C -0.218 175.779 176.000 -0.004 0.000 0.920 101 Q CA -0.482 55.305 55.803 -0.026 0.000 0.927 101 Q CB 0.501 29.189 28.738 -0.083 0.000 1.229 101 Q HN 0.212 nan 8.270 nan 0.000 0.433 102 A N 3.866 126.693 122.820 0.013 0.000 2.602 102 A HA 0.330 4.653 4.320 0.006 0.000 0.290 102 A C -1.512 176.086 177.584 0.024 0.000 1.114 102 A CA -0.687 51.361 52.037 0.019 0.000 0.683 102 A CB 1.315 20.336 19.000 0.035 0.000 1.281 102 A HN 0.474 nan 8.150 nan 0.000 0.416 103 N N 1.229 119.939 118.700 0.016 0.000 2.483 103 N HA 0.827 5.574 4.740 0.012 0.000 0.267 103 N C -1.098 174.410 175.510 -0.003 0.000 0.998 103 N CA -0.022 53.030 53.050 0.003 0.000 0.918 103 N CB 1.414 39.891 38.487 -0.017 0.000 1.215 103 N HN 0.075 nan 8.380 nan 0.000 0.500 104 K N 0.596 120.996 120.400 -0.001 0.000 2.466 104 K HA 0.299 4.623 4.320 0.005 0.000 0.277 104 K C -0.214 176.361 176.600 -0.041 0.000 1.039 104 K CA -0.766 55.527 56.287 0.010 0.000 0.904 104 K CB 2.926 35.482 32.500 0.094 0.000 1.506 104 K HN 0.484 8.743 8.250 0.015 0.000 0.441 105 H N 1.293 120.396 119.070 0.054 0.000 2.525 105 H HA 0.470 5.053 4.556 0.046 0.000 0.339 105 H C 0.137 175.482 175.328 0.027 0.000 1.109 105 H CA -0.050 56.022 56.048 0.040 0.000 1.352 105 H CB 0.951 30.727 29.762 0.024 0.000 1.461 105 H HN 0.161 nan 8.280 nan 0.000 0.533 106 I N -2.757 117.884 120.570 0.118 0.000 2.750 106 I HA 0.627 4.908 4.170 -0.007 -0.115 0.308 106 I C -1.729 174.301 176.117 -0.145 0.000 1.016 106 I CA -1.373 59.918 61.300 -0.015 0.000 1.098 106 I CB 2.684 40.719 38.000 0.058 0.000 1.279 106 I HN 0.565 8.846 8.210 0.118 0.000 0.454 107 I N 2.445 122.800 120.570 -0.360 0.000 2.418 107 I HA 0.899 5.197 4.170 -0.223 -0.262 0.287 107 I C -0.992 174.807 176.117 -0.530 0.000 1.008 107 I CA -1.341 59.755 61.300 -0.340 0.000 1.104 107 I CB 1.845 39.694 38.000 -0.252 0.000 1.264 107 I HN 0.169 8.011 8.210 -0.613 0.000 0.438 108 V N 2.244 121.962 119.914 -0.327 0.000 3.001 108 V HA 0.829 4.803 4.120 -0.445 -0.121 0.314 108 V C -2.257 173.752 176.094 -0.141 0.000 1.099 108 V CA -3.653 58.460 62.300 -0.311 0.000 0.989 108 V CB 3.902 35.545 31.823 -0.299 0.000 1.040 108 V HN 0.786 8.856 8.190 -0.199 0.000 0.434 109 A N 0.302 123.085 122.820 -0.061 0.000 2.292 109 A HA 0.592 5.113 4.320 0.026 -0.186 0.319 109 A C 0.042 177.564 177.584 -0.104 0.000 1.206 109 A CA -0.711 51.340 52.037 0.023 0.000 0.835 109 A CB 0.254 19.348 19.000 0.157 0.000 1.164 109 A HN 0.400 8.407 8.150 -0.064 0.105 0.505 110 c N 3.278 121.786 118.600 -0.154 0.000 2.435 110 c HA 1.007 5.305 4.570 -0.454 0.000 0.333 110 c C 0.319 174.142 174.090 -0.445 0.000 1.202 110 c CA -0.944 55.075 56.329 -0.517 0.000 1.830 110 c CB -0.026 41.836 42.510 -1.079 0.000 2.326 110 c HN 0.494 nan 8.230 nan 0.000 0.507 111 E N -0.031 119.918 120.200 -0.418 0.000 2.407 111 E HA 0.333 4.802 4.350 0.198 0.000 0.279 111 E C 0.111 176.743 176.600 0.053 0.000 1.012 111 E CA -0.286 56.092 56.400 -0.037 0.000 0.800 111 E CB 2.084 31.784 29.700 -0.001 0.000 1.276 111 E HN 0.818 nan 8.360 nan 0.000 0.452 112 G N 1.442 110.353 108.800 0.184 0.000 2.681 112 G HA2 -0.258 3.761 3.960 0.098 0.000 0.220 112 G HA3 -0.258 3.748 3.960 0.076 0.000 0.220 112 G C -0.855 174.143 174.900 0.163 0.000 1.353 112 G CA -0.650 44.529 45.100 0.132 0.000 0.872 112 G HN 0.339 nan 8.290 nan 0.000 0.557 113 N N 0.205 118.958 118.700 0.088 0.000 2.549 113 N HA 0.314 5.117 4.740 0.104 0.000 0.290 113 N C -2.328 173.209 175.510 0.045 0.000 1.122 113 N CA -0.875 52.218 53.050 0.072 0.000 0.885 113 N CB 1.370 39.881 38.487 0.040 0.000 1.455 113 N HN 0.085 nan 8.380 nan 0.000 0.521 114 P HA 0.089 4.546 4.420 0.063 0.000 0.269 114 P C -0.961 176.398 177.300 0.099 0.000 1.215 114 P CA -0.261 62.873 63.100 0.056 0.000 0.780 114 P CB 0.749 32.466 31.700 0.028 0.000 0.898 115 Y N 4.960 125.223 120.300 -0.062 0.000 2.624 115 Y HA -0.134 4.378 4.550 -0.063 0.000 0.354 115 Y C -0.828 175.003 175.900 -0.115 0.000 1.051 115 Y CA -0.538 57.512 58.100 -0.084 0.000 1.377 115 Y CB -0.052 38.346 38.460 -0.102 0.000 1.168 115 Y HN -0.019 nan 8.280 nan 0.000 0.525 116 V N 2.777 122.521 119.914 -0.282 0.000 3.141 116 V HA 0.578 4.522 4.120 -0.293 0.000 0.312 116 V C -2.521 173.318 176.094 -0.424 0.000 1.157 116 V CA -4.884 57.237 62.300 -0.299 0.000 1.041 116 V CB 2.154 33.881 31.823 -0.160 0.000 1.071 116 V HN 0.006 8.055 8.190 -0.235 0.000 0.441 117 P HA 0.165 4.435 4.420 -0.590 -0.204 0.268 117 P C -1.025 175.895 177.300 -0.632 0.000 1.204 117 P CA 0.234 62.874 63.100 -0.766 0.000 0.768 117 P CB 0.173 31.055 31.700 -1.363 0.000 0.842 118 V N 1.275 120.985 119.914 -0.340 0.000 3.497 118 V HA 0.130 4.293 4.120 0.072 0.000 0.272 118 V C -0.584 175.682 176.094 0.288 0.000 1.474 118 V CA -0.145 62.162 62.300 0.011 0.000 1.025 118 V CB 1.590 33.385 31.823 -0.047 0.000 0.820 118 V HN 0.409 8.421 8.190 -0.297 0.000 0.437 119 H N -0.355 118.787 119.070 0.120 0.000 2.974 119 H HA 0.222 5.015 4.556 0.396 0.000 0.366 119 H C -1.015 174.454 175.328 0.234 0.000 1.155 119 H CA -0.451 55.748 56.048 0.251 0.000 1.186 119 H CB 0.923 30.747 29.762 0.103 0.000 1.799 119 H HN -0.721 nan 8.280 nan 0.000 0.541 120 F N 6.667 126.426 119.950 -0.318 0.000 2.390 120 F HA 0.317 4.681 4.527 -0.271 0.000 0.361 120 F C 0.416 175.720 175.800 -0.828 0.000 1.124 120 F CA -1.080 56.601 58.000 -0.531 0.000 1.149 120 F CB 0.585 38.966 39.000 -1.032 0.000 1.160 120 F HN 0.321 nan 8.300 nan 0.000 0.501 121 D N 3.581 123.400 120.400 -0.968 0.000 2.290 121 D HA 0.404 4.665 4.640 -0.632 0.000 0.224 121 D C -0.327 175.780 176.300 -0.323 0.000 0.967 121 D CA 1.107 54.752 54.000 -0.592 0.000 0.893 121 D CB 0.476 41.074 40.800 -0.337 0.000 1.037 121 D HN 0.581 nan 8.370 nan 0.000 0.477 122 A N -0.885 121.675 122.820 -0.434 0.000 2.567 122 A HA 0.099 4.481 4.320 0.103 0.000 0.291 122 A C -2.216 175.313 177.584 -0.091 0.000 1.048 122 A CA -0.558 51.419 52.037 -0.100 0.000 0.661 122 A CB 0.884 19.840 19.000 -0.072 0.000 1.288 122 A HN -0.542 nan 8.150 nan 0.000 0.424 123 S N 1.751 117.527 115.700 0.126 0.000 2.500 123 S HA 0.883 5.424 4.470 0.119 0.000 0.301 123 S C 0.142 174.803 174.600 0.102 0.000 1.092 123 S CA -0.633 57.664 58.200 0.161 0.000 1.030 123 S CB 1.114 64.474 63.200 0.265 0.000 1.031 123 S HN 0.087 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.981 119.914 0.112 0.000 2.409 124 V HA 0.000 4.167 4.120 0.078 0.000 0.244 124 V CA 0.000 62.357 62.300 0.096 0.000 1.235 124 V CB 0.000 31.842 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556