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 1o0f_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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.573 121.786 120.200 0.022 0.000 2.406 2 E HA 0.171 4.522 4.350 0.002 0.000 0.297 2 E C -1.422 175.198 176.600 0.033 0.000 0.917 2 E CA -0.488 55.928 56.400 0.027 0.000 0.795 2 E CB 1.919 31.634 29.700 0.025 0.000 1.285 2 E HN 0.604 nan 8.360 nan 0.000 0.400 3 T N 0.821 115.397 114.554 0.037 0.000 2.813 3 T HA 0.407 4.758 4.350 0.002 0.000 0.297 3 T C 1.341 176.075 174.700 0.056 0.000 1.036 3 T CA 0.116 62.241 62.100 0.041 0.000 1.044 3 T CB 1.520 70.412 68.868 0.039 0.000 0.993 3 T HN 0.523 nan 8.240 nan 0.000 0.535 4 A N 1.443 124.297 122.820 0.058 0.000 1.933 4 A HA 0.180 4.501 4.320 0.002 0.000 0.218 4 A C 2.631 180.284 177.584 0.115 0.000 1.175 4 A CA 1.709 53.795 52.037 0.081 0.000 0.628 4 A CB -1.479 17.559 19.000 0.063 0.000 0.814 4 A HN 1.231 nan 8.150 nan 0.000 0.444 5 A N -0.139 122.731 122.820 0.084 0.000 1.898 5 A HA 0.193 4.515 4.320 0.002 0.000 0.216 5 A C 2.497 180.174 177.584 0.155 0.000 1.181 5 A CA 1.951 54.046 52.037 0.097 0.000 0.620 5 A CB -0.971 18.054 19.000 0.042 0.000 0.819 5 A HN 1.024 nan 8.150 nan 0.000 0.442 6 A N -0.187 122.697 122.820 0.108 0.000 1.902 6 A HA -0.161 4.160 4.320 0.002 0.000 0.217 6 A C 2.126 179.770 177.584 0.100 0.000 1.181 6 A CA 1.988 54.083 52.037 0.095 0.000 0.623 6 A CB -0.446 18.590 19.000 0.061 0.000 0.818 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.475 118.986 120.400 0.102 0.000 2.097 7 K HA -0.160 4.161 4.320 0.002 0.000 0.206 7 K C 1.770 178.422 176.600 0.087 0.000 1.049 7 K CA 1.614 57.945 56.287 0.074 0.000 0.933 7 K CB -0.330 32.217 32.500 0.077 0.000 0.717 7 K HN 0.420 nan 8.250 nan 0.000 0.442 8 F N 2.132 122.121 119.950 0.064 0.000 2.134 8 F HA -0.144 4.383 4.527 0.001 0.000 0.299 8 F C 1.806 177.669 175.800 0.104 0.000 1.097 8 F CA 1.651 59.736 58.000 0.141 0.000 1.264 8 F CB 0.013 39.101 39.000 0.147 0.000 1.001 8 F HN 0.115 nan 8.300 nan 0.000 0.479 9 E N -0.033 120.293 120.200 0.211 0.000 2.077 9 E HA -0.263 4.088 4.350 0.002 0.000 0.193 9 E C 2.318 178.910 176.600 -0.013 0.000 0.989 9 E CA 1.210 57.677 56.400 0.111 0.000 0.800 9 E CB -0.300 29.492 29.700 0.154 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 0.997 121.483 120.500 -0.024 0.000 2.075 10 R HA -0.145 4.196 4.340 0.002 0.000 0.232 10 R C 2.106 178.340 176.300 -0.111 0.000 1.126 10 R CA 1.445 57.521 56.100 -0.040 0.000 0.963 10 R CB 0.097 30.380 30.300 -0.029 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.411 118.201 119.800 -0.314 0.000 2.269 11 Q HA -0.058 4.283 4.340 0.002 0.000 0.201 11 Q C 0.933 176.299 176.000 -1.056 0.000 0.946 11 Q CA 0.801 56.208 55.803 -0.661 0.000 0.877 11 Q CB 0.462 28.645 28.738 -0.924 0.000 0.963 11 Q HN 0.593 nan 8.270 nan 0.000 0.472 12 H N -1.894 116.844 119.070 -0.554 0.000 3.170 12 H HA 0.259 4.816 4.556 0.001 0.000 0.264 12 H C 0.103 175.254 175.328 -0.295 0.000 1.113 12 H CA 0.009 55.650 56.048 -0.679 0.000 1.194 12 H CB 0.927 30.045 29.762 -1.074 0.000 1.553 12 H HN 0.086 nan 8.280 nan 0.000 0.538 13 M N 1.391 120.974 119.600 -0.028 0.000 2.180 13 M HA 0.219 4.700 4.480 0.002 0.000 0.350 13 M C -0.559 175.832 176.300 0.152 0.000 1.125 13 M CA -0.218 55.133 55.300 0.085 0.000 1.031 13 M CB 1.579 34.238 32.600 0.100 0.000 1.623 13 M HN -0.002 nan 8.290 nan 0.000 0.451 14 D N 0.867 121.361 120.400 0.157 0.000 2.714 14 D HA 0.300 4.942 4.640 0.002 0.000 0.264 14 D C 0.240 176.682 176.300 0.238 0.000 1.231 14 D CA 0.018 54.124 54.000 0.176 0.000 0.802 14 D CB 0.760 41.682 40.800 0.203 0.000 1.319 14 D HN 0.420 nan 8.370 nan 0.000 0.528 15 S N -0.565 115.226 115.700 0.151 0.000 2.402 15 S HA -0.128 4.343 4.470 0.002 0.000 0.229 15 S C 1.973 176.633 174.600 0.100 0.000 1.021 15 S CA 0.829 59.109 58.200 0.134 0.000 0.974 15 S CB 0.033 63.290 63.200 0.095 0.000 0.800 15 S HN 0.428 nan 8.310 nan 0.000 0.484 16 S N 0.879 116.624 115.700 0.074 0.000 2.401 16 S HA -0.158 4.313 4.470 0.002 0.000 0.236 16 S C 1.336 175.937 174.600 0.002 0.000 1.058 16 S CA 1.653 59.873 58.200 0.034 0.000 1.151 16 S CB -0.634 62.580 63.200 0.024 0.000 1.049 16 S HN 0.652 nan 8.310 nan 0.000 0.432 17 T N 1.131 115.670 114.554 -0.025 0.000 2.869 17 T HA 0.299 4.650 4.350 0.002 0.000 0.295 17 T C 1.115 175.686 174.700 -0.215 0.000 0.987 17 T CA -0.193 61.821 62.100 -0.143 0.000 1.109 17 T CB 0.976 69.702 68.868 -0.237 0.000 0.932 17 T HN 0.199 nan 8.240 nan 0.000 0.518 18 S N 3.549 119.146 115.700 -0.173 0.000 2.338 18 S HA 0.252 4.723 4.470 0.002 0.000 0.218 18 S C 1.075 175.540 174.600 -0.225 0.000 1.032 18 S CA 0.747 58.869 58.200 -0.130 0.000 0.999 18 S CB -0.081 63.070 63.200 -0.081 0.000 0.905 18 S HN 1.132 nan 8.310 nan 0.000 0.439 19 A N -0.584 122.067 122.820 -0.282 0.000 2.281 19 A HA 0.626 4.947 4.320 0.002 0.000 0.234 19 A C 0.013 177.455 177.584 -0.238 0.000 1.844 19 A CA 0.095 51.954 52.037 -0.296 0.000 1.812 19 A CB -0.414 18.510 19.000 -0.127 0.000 0.856 19 A HN 0.434 nan 8.150 nan 0.000 0.917 20 A N 0.064 122.715 122.820 -0.282 0.000 2.631 20 A HA 0.592 4.913 4.320 0.002 0.000 0.294 20 A C 0.625 178.089 177.584 -0.200 0.000 1.156 20 A CA 0.259 52.185 52.037 -0.185 0.000 0.963 20 A CB -0.219 18.704 19.000 -0.128 0.000 1.202 20 A HN 0.830 nan 8.150 nan 0.000 0.523 21 S N 2.295 117.790 115.700 -0.343 0.000 2.737 21 S HA 0.202 4.674 4.470 0.002 0.000 0.315 21 S C 1.058 175.595 174.600 -0.106 0.000 1.236 21 S CA 0.523 58.491 58.200 -0.388 0.000 1.093 21 S CB 0.063 62.813 63.200 -0.751 0.000 0.832 21 S HN 0.866 nan 8.310 nan 0.000 0.507 22 S N 2.939 118.653 115.700 0.023 0.000 2.634 22 S HA 0.190 4.661 4.470 0.002 0.000 0.261 22 S C 1.544 176.191 174.600 0.078 0.000 1.271 22 S CA -0.221 58.004 58.200 0.041 0.000 0.985 22 S CB 0.636 63.863 63.200 0.046 0.000 0.968 22 S HN 0.746 nan 8.310 nan 0.000 0.568 23 S N 0.736 116.470 115.700 0.057 0.000 2.469 23 S HA -0.091 4.380 4.470 0.002 0.000 0.238 23 S C 0.950 175.602 174.600 0.087 0.000 0.998 23 S CA 0.723 58.964 58.200 0.067 0.000 0.957 23 S CB -0.753 62.474 63.200 0.045 0.000 0.764 23 S HN 0.756 nan 8.310 nan 0.000 0.514 24 N N -0.037 118.713 118.700 0.083 0.000 2.236 24 N HA 0.117 4.859 4.740 0.002 0.000 0.196 24 N C 0.909 176.461 175.510 0.071 0.000 1.114 24 N CA 0.137 53.228 53.050 0.068 0.000 0.859 24 N CB -0.312 38.197 38.487 0.036 0.000 0.982 24 N HN 0.516 nan 8.380 nan 0.000 0.493 25 Y N 1.844 122.132 120.300 -0.020 0.000 2.040 25 Y HA -0.350 4.202 4.550 0.002 0.000 0.275 25 Y C 2.341 178.197 175.900 -0.073 0.000 1.171 25 Y CA 1.704 59.770 58.100 -0.057 0.000 1.123 25 Y CB -0.513 37.915 38.460 -0.053 0.000 0.963 25 Y HN 0.038 nan 8.280 nan 0.000 0.493 26 c N 0.868 119.497 118.600 0.049 0.000 2.425 26 c HA -0.179 4.393 4.570 0.002 0.000 0.277 26 c C 2.506 176.519 174.090 -0.128 0.000 1.280 26 c CA 1.212 57.499 56.329 -0.071 0.000 1.744 26 c CB -1.403 41.170 42.510 0.104 0.000 1.989 26 c HN 0.645 nan 8.230 nan 0.000 0.491 27 N N 0.731 119.448 118.700 0.027 0.000 2.120 27 N HA -0.143 4.599 4.740 0.002 0.000 0.188 27 N C 1.805 177.293 175.510 -0.037 0.000 1.024 27 N CA 1.352 54.453 53.050 0.085 0.000 0.852 27 N CB -0.458 38.085 38.487 0.094 0.000 1.003 27 N HN 0.680 nan 8.380 nan 0.000 0.424 28 Q N -0.337 119.386 119.800 -0.129 0.000 2.049 28 Q HA 0.088 4.429 4.340 0.002 0.000 0.198 28 Q C 2.014 177.853 176.000 -0.267 0.000 0.971 28 Q CA 0.820 56.519 55.803 -0.175 0.000 0.833 28 Q CB 0.002 28.627 28.738 -0.188 0.000 0.896 28 Q HN 0.267 nan 8.270 nan 0.000 0.434 29 M N -0.063 119.252 119.600 -0.475 0.000 2.132 29 M HA -0.095 4.386 4.480 0.002 0.000 0.263 29 M C 2.107 178.235 176.300 -0.286 0.000 1.065 29 M CA 1.270 56.220 55.300 -0.582 0.000 1.122 29 M CB -0.617 31.238 32.600 -1.242 0.000 1.365 29 M HN 0.302 nan 8.290 nan 0.000 0.411 30 M N -0.126 119.336 119.600 -0.229 0.000 2.202 30 M HA -0.190 4.291 4.480 0.002 0.000 0.262 30 M C 2.064 178.319 176.300 -0.074 0.000 1.063 30 M CA 1.494 56.696 55.300 -0.164 0.000 1.097 30 M CB -1.220 31.083 32.600 -0.494 0.000 1.382 30 M HN 0.296 nan 8.290 nan 0.000 0.413 31 K N 0.367 120.726 120.400 -0.067 0.000 2.044 31 K HA -0.090 4.231 4.320 0.002 0.000 0.204 31 K C 2.102 178.676 176.600 -0.044 0.000 1.049 31 K CA 1.655 57.928 56.287 -0.024 0.000 0.945 31 K CB 0.066 32.557 32.500 -0.016 0.000 0.724 31 K HN 0.327 nan 8.250 nan 0.000 0.440 32 S N 0.652 116.301 115.700 -0.086 0.000 2.399 32 S HA -0.058 4.413 4.470 0.002 0.000 0.231 32 S C 1.636 176.198 174.600 -0.064 0.000 1.022 32 S CA 0.592 58.741 58.200 -0.084 0.000 0.983 32 S CB -0.204 62.920 63.200 -0.127 0.000 0.803 32 S HN 0.233 nan 8.310 nan 0.000 0.480 33 R N 1.791 122.256 120.500 -0.058 0.000 2.335 33 R HA 0.250 4.592 4.340 0.002 0.000 0.223 33 R C -0.110 176.177 176.300 -0.021 0.000 0.940 33 R CA -0.027 56.059 56.100 -0.024 0.000 1.086 33 R CB -1.159 29.163 30.300 0.037 0.000 1.073 33 R HN 0.490 nan 8.270 nan 0.000 0.504 34 N N 0.727 119.417 118.700 -0.016 0.000 2.758 34 N HA -0.183 4.558 4.740 0.002 0.000 0.248 34 N C 0.074 175.585 175.510 0.001 0.000 1.076 34 N CA 0.560 53.609 53.050 -0.001 0.000 0.696 34 N CB -1.430 37.056 38.487 -0.002 0.000 0.979 34 N HN 0.301 nan 8.380 nan 0.000 0.550 35 L N -0.245 120.977 121.223 -0.003 0.000 2.700 35 L HA 0.138 4.479 4.340 0.002 0.000 0.234 35 L C 1.315 178.219 176.870 0.057 0.000 1.156 35 L CA 0.750 55.586 54.840 -0.007 0.000 0.946 35 L CB 0.105 42.125 42.059 -0.066 0.000 1.216 35 L HN 0.264 nan 8.230 nan 0.000 0.493 36 T N -5.520 109.090 114.554 0.094 0.000 3.460 36 T HA 0.113 4.464 4.350 0.002 0.000 0.304 36 T C 1.001 175.838 174.700 0.229 0.000 0.991 36 T CA -0.462 61.748 62.100 0.184 0.000 0.975 36 T CB 0.506 69.500 68.868 0.210 0.000 1.196 36 T HN 0.066 nan 8.240 nan 0.000 0.490 37 K N 1.479 121.971 120.400 0.153 0.000 1.995 37 K HA -0.033 4.288 4.320 0.002 0.000 0.207 37 K C 1.243 177.978 176.600 0.224 0.000 1.041 37 K CA 1.570 57.954 56.287 0.161 0.000 0.942 37 K CB 0.030 32.579 32.500 0.081 0.000 0.731 37 K HN 0.155 nan 8.250 nan 0.000 0.439 38 D N 0.435 120.883 120.400 0.080 0.000 2.213 38 D HA -0.023 4.618 4.640 0.002 0.000 0.205 38 D C 0.552 176.621 176.300 -0.385 0.000 0.961 38 D CA 0.766 54.742 54.000 -0.039 0.000 0.853 38 D CB 0.363 41.132 40.800 -0.051 0.000 0.967 38 D HN 0.346 nan 8.370 nan 0.000 0.496 39 R N -1.623 118.674 120.500 -0.338 0.000 2.764 39 R HA 0.434 4.775 4.340 0.002 0.000 0.276 39 R C -1.515 174.735 176.300 -0.082 0.000 1.021 39 R CA -0.780 54.972 56.100 -0.580 0.000 0.870 39 R CB 0.494 30.568 30.300 -0.375 0.000 1.293 39 R HN -0.184 nan 8.270 nan 0.000 0.469 40 c N 1.610 120.212 118.600 0.003 0.000 2.349 40 c HA 0.348 4.919 4.570 0.002 0.000 0.348 40 c C 0.248 174.417 174.090 0.132 0.000 1.223 40 c CA -0.384 56.036 56.329 0.153 0.000 1.746 40 c CB -0.218 42.352 42.510 0.099 0.000 2.360 40 c HN 0.657 nan 8.230 nan 0.000 0.533 41 K N 4.530 125.038 120.400 0.181 0.000 2.436 41 K HA 0.043 4.364 4.320 0.002 0.000 0.282 41 K C -1.530 175.199 176.600 0.215 0.000 1.044 41 K CA -0.715 55.649 56.287 0.128 0.000 1.028 41 K CB 0.707 33.244 32.500 0.062 0.000 0.919 41 K HN 0.357 nan 8.250 nan 0.000 0.474 42 P HA -0.211 nan 4.420 nan 0.000 0.214 42 P C -0.327 177.080 177.300 0.179 0.000 1.163 42 P CA 1.017 64.190 63.100 0.122 0.000 0.889 42 P CB 0.103 31.840 31.700 0.063 0.000 0.790 43 V N -4.572 115.417 119.914 0.125 0.000 2.888 43 V HA 0.776 4.897 4.120 0.002 0.000 0.309 43 V C -1.175 174.922 176.094 0.004 0.000 1.114 43 V CA -1.084 61.270 62.300 0.091 0.000 0.940 43 V CB 2.076 33.940 31.823 0.069 0.000 1.021 43 V HN -0.038 nan 8.190 nan 0.000 0.426 44 N N 0.980 119.629 118.700 -0.084 0.000 2.446 44 N HA 0.691 5.432 4.740 0.002 0.000 0.272 44 N C -1.231 174.051 175.510 -0.379 0.000 1.127 44 N CA -0.163 52.737 53.050 -0.249 0.000 0.896 44 N CB 2.722 40.976 38.487 -0.388 0.000 1.658 44 N HN 0.950 nan 8.380 nan 0.000 0.483 45 T N 2.178 116.392 114.554 -0.566 0.000 2.829 45 T HA 0.555 4.906 4.350 0.002 0.000 0.280 45 T C -1.157 173.071 174.700 -0.786 0.000 0.999 45 T CA -0.175 61.510 62.100 -0.691 0.000 0.983 45 T CB 0.344 68.530 68.868 -1.137 0.000 0.968 45 T HN 0.251 nan 8.240 nan 0.000 0.446 46 F N 1.532 121.287 119.950 -0.325 0.000 2.469 46 F HA 0.602 5.131 4.527 0.002 0.000 0.332 46 F C -0.039 175.477 175.800 -0.473 0.000 1.103 46 F CA -0.965 56.855 58.000 -0.300 0.000 0.979 46 F CB 1.571 40.509 39.000 -0.104 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.579 123.372 119.914 -0.201 0.000 2.435 47 V HA 0.227 4.348 4.120 0.002 0.000 0.290 47 V C 0.321 176.283 176.094 -0.221 0.000 1.030 47 V CA -0.681 61.491 62.300 -0.213 0.000 0.881 47 V CB 1.308 33.143 31.823 0.021 0.000 0.983 47 V HN 0.746 nan 8.190 nan 0.000 0.445 48 H N 1.367 120.478 119.070 0.069 0.000 2.551 48 H HA 0.279 4.836 4.556 0.002 0.000 0.271 48 H C 0.614 175.970 175.328 0.046 0.000 0.984 48 H CA -0.153 55.922 56.048 0.044 0.000 1.164 48 H CB 0.541 30.301 29.762 -0.003 0.000 1.437 48 H HN 0.589 nan 8.280 nan 0.000 0.550 49 E N 1.368 121.646 120.200 0.130 0.000 2.376 49 E HA 0.102 4.453 4.350 0.002 0.000 0.254 49 E C 0.713 177.373 176.600 0.100 0.000 1.213 49 E CA -0.259 56.204 56.400 0.104 0.000 0.945 49 E CB 0.875 30.628 29.700 0.089 0.000 1.057 49 E HN 0.230 nan 8.360 nan 0.000 0.479 50 S N 0.032 115.782 115.700 0.082 0.000 2.584 50 S HA 0.002 4.473 4.470 0.002 0.000 0.270 50 S C 1.142 175.794 174.600 0.086 0.000 1.346 50 S CA -0.614 57.631 58.200 0.076 0.000 1.018 50 S CB 0.592 63.828 63.200 0.059 0.000 0.899 50 S HN 0.484 nan 8.310 nan 0.000 0.542 51 L N 2.073 123.348 121.223 0.086 0.000 2.083 51 L HA 0.039 4.380 4.340 0.002 0.000 0.209 51 L C 2.555 179.468 176.870 0.072 0.000 1.083 51 L CA 2.335 57.233 54.840 0.096 0.000 0.752 51 L CB -1.573 40.539 42.059 0.089 0.000 0.899 51 L HN 0.945 nan 8.230 nan 0.000 0.433 52 A N -0.802 122.051 122.820 0.055 0.000 1.902 52 A HA -0.227 4.094 4.320 0.002 0.000 0.217 52 A C 2.007 179.614 177.584 0.039 0.000 1.181 52 A CA 1.952 54.013 52.037 0.040 0.000 0.623 52 A CB -0.831 18.191 19.000 0.036 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.443 53 D N -0.492 119.939 120.400 0.051 0.000 2.144 53 D HA -0.073 4.568 4.640 0.002 0.000 0.200 53 D C 2.043 178.374 176.300 0.051 0.000 0.978 53 D CA 1.305 55.336 54.000 0.053 0.000 0.833 53 D CB -0.286 40.551 40.800 0.061 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.470 54 V N 0.710 120.665 119.914 0.069 0.000 2.379 54 V HA -0.198 3.923 4.120 0.002 0.000 0.245 54 V C 2.376 178.471 176.094 0.001 0.000 1.044 54 V CA 1.377 63.722 62.300 0.075 0.000 1.036 54 V CB -0.462 31.463 31.823 0.171 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N -0.057 119.739 119.800 -0.007 0.000 2.170 55 Q HA -0.131 4.210 4.340 0.002 0.000 0.203 55 Q C 2.340 178.294 176.000 -0.076 0.000 0.976 55 Q CA 1.541 57.304 55.803 -0.067 0.000 0.858 55 Q CB -0.366 28.352 28.738 -0.034 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.277 123.078 122.820 -0.033 0.000 2.067 56 A HA -0.098 4.223 4.320 0.002 0.000 0.219 56 A C 2.197 179.749 177.584 -0.054 0.000 1.158 56 A CA 0.852 52.874 52.037 -0.026 0.000 0.661 56 A CB -0.371 18.638 19.000 0.015 0.000 0.801 56 A HN 0.210 nan 8.150 nan 0.000 0.452 57 V N -0.909 118.963 119.914 -0.070 0.000 2.594 57 V HA -0.301 3.820 4.120 0.002 0.000 0.253 57 V C 2.313 178.296 176.094 -0.186 0.000 1.069 57 V CA 1.759 64.003 62.300 -0.093 0.000 1.082 57 V CB -1.186 30.596 31.823 -0.069 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.778 119.203 118.600 -0.291 0.000 2.443 58 c HA -0.042 4.529 4.570 0.002 0.000 0.290 58 c C 2.489 176.176 174.090 -0.672 0.000 1.476 58 c CA 1.183 57.150 56.329 -0.602 0.000 1.772 58 c CB -1.544 40.694 42.510 -0.452 0.000 1.714 58 c HN 0.742 nan 8.230 nan 0.000 0.562 59 S N -1.699 113.820 115.700 -0.302 0.000 2.663 59 S HA 0.228 4.699 4.470 0.002 0.000 0.243 59 S C 0.325 174.918 174.600 -0.011 0.000 1.009 59 S CA -0.388 57.724 58.200 -0.147 0.000 0.988 59 S CB 0.051 63.222 63.200 -0.049 0.000 0.896 59 S HN 0.694 nan 8.310 nan 0.000 0.502 60 Q N 1.399 121.175 119.800 -0.040 0.000 3.042 60 Q HA 0.388 4.729 4.340 0.002 0.000 0.201 60 Q C -0.370 175.594 176.000 -0.061 0.000 1.156 60 Q CA -0.801 54.955 55.803 -0.078 0.000 0.440 60 Q CB 0.262 28.781 28.738 -0.366 0.000 5.406 60 Q HN 0.283 nan 8.270 nan 0.000 0.316 61 K N 2.287 122.419 120.400 -0.446 0.000 2.363 61 K HA 0.013 4.334 4.320 0.002 0.000 0.289 61 K C -0.563 176.006 176.600 -0.051 0.000 1.063 61 K CA 0.131 56.315 56.287 -0.171 0.000 0.967 61 K CB -0.077 32.256 32.500 -0.279 0.000 0.987 61 K HN 0.375 nan 8.250 nan 0.000 0.473 62 N N 3.866 122.564 118.700 -0.002 0.000 2.452 62 N HA 0.056 4.798 4.740 0.002 0.000 0.266 62 N C -0.678 174.702 175.510 -0.217 0.000 1.175 62 N CA -0.432 52.479 53.050 -0.232 0.000 0.945 62 N CB 0.603 39.023 38.487 -0.112 0.000 1.063 62 N HN 0.333 nan 8.380 nan 0.000 0.472 63 V N 0.687 120.423 119.914 -0.295 0.000 3.078 63 V HA 0.794 4.916 4.120 0.002 0.000 0.311 63 V C -0.064 175.912 176.094 -0.197 0.000 1.138 63 V CA -1.233 60.952 62.300 -0.192 0.000 1.007 63 V CB 1.092 32.821 31.823 -0.156 0.000 1.045 63 V HN 0.654 nan 8.190 nan 0.000 0.432 64 A N 1.175 123.917 122.820 -0.131 0.000 2.462 64 A HA 0.520 4.841 4.320 0.002 0.000 0.243 64 A C 0.440 177.964 177.584 -0.100 0.000 1.076 64 A CA -0.019 51.953 52.037 -0.107 0.000 0.773 64 A CB -0.271 18.686 19.000 -0.072 0.000 1.010 64 A HN 1.187 nan 8.150 nan 0.000 0.493 65 c N 1.781 120.329 118.600 -0.087 0.000 2.520 65 c HA 0.224 4.795 4.570 0.002 0.000 0.376 65 c C 2.005 176.075 174.090 -0.033 0.000 1.268 65 c CA -0.512 55.783 56.329 -0.056 0.000 2.414 65 c CB 0.509 42.992 42.510 -0.044 0.000 2.521 65 c HN 1.041 nan 8.230 nan 0.000 0.618 66 K N 1.711 122.107 120.400 -0.006 0.000 2.152 66 K HA -0.158 4.163 4.320 0.002 0.000 0.206 66 K C 1.506 178.101 176.600 -0.008 0.000 1.048 66 K CA 1.678 57.965 56.287 0.001 0.000 0.933 66 K CB -0.115 32.404 32.500 0.031 0.000 0.721 66 K HN 0.752 nan 8.250 nan 0.000 0.447 67 N N -0.361 118.327 118.700 -0.020 0.000 2.398 67 N HA -0.022 4.719 4.740 0.002 0.000 0.188 67 N C 0.981 176.472 175.510 -0.032 0.000 1.122 67 N CA 1.076 54.107 53.050 -0.032 0.000 0.866 67 N CB 0.650 39.102 38.487 -0.058 0.000 0.970 67 N HN 0.254 nan 8.380 nan 0.000 0.462 68 G N -0.548 108.232 108.800 -0.033 0.000 2.217 68 G HA2 -0.285 3.676 3.960 0.002 0.000 0.246 68 G HA3 -0.285 3.676 3.960 0.002 0.000 0.246 68 G C -0.101 174.776 174.900 -0.037 0.000 0.990 68 G CA 0.120 45.200 45.100 -0.033 0.000 0.627 68 G HN 0.492 nan 8.290 nan 0.000 0.522 69 Q N 0.111 119.886 119.800 -0.042 0.000 2.443 69 Q HA 0.472 4.813 4.340 0.002 0.000 0.232 69 Q C 1.545 177.512 176.000 -0.055 0.000 1.026 69 Q CA 0.761 56.541 55.803 -0.040 0.000 0.924 69 Q CB 0.568 29.284 28.738 -0.037 0.000 1.256 69 Q HN 0.474 nan 8.270 nan 0.000 0.519 70 T N -2.458 112.065 114.554 -0.051 0.000 3.176 70 T HA 0.051 4.402 4.350 0.002 0.000 0.263 70 T C 0.371 175.000 174.700 -0.119 0.000 1.021 70 T CA -0.379 61.670 62.100 -0.084 0.000 0.905 70 T CB -0.108 68.726 68.868 -0.057 0.000 1.057 70 T HN 0.594 nan 8.240 nan 0.000 0.558 71 N N 0.729 119.385 118.700 -0.072 0.000 2.378 71 N HA 0.158 4.899 4.740 0.002 0.000 0.243 71 N C -0.528 174.898 175.510 -0.140 0.000 1.137 71 N CA -0.449 52.600 53.050 -0.002 0.000 0.862 71 N CB -0.762 37.815 38.487 0.151 0.000 1.116 71 N HN 0.291 nan 8.380 nan 0.000 0.499 72 c N 0.636 118.987 118.600 -0.414 0.000 2.391 72 c HA 0.615 5.186 4.570 0.002 0.000 0.339 72 c C -0.788 172.825 174.090 -0.794 0.000 1.205 72 c CA -0.474 55.627 56.329 -0.380 0.000 1.937 72 c CB -0.163 42.222 42.510 -0.209 0.000 2.341 72 c HN 0.422 nan 8.230 nan 0.000 0.516 73 Y N 0.710 120.934 120.300 -0.127 0.000 2.457 73 Y HA 0.512 5.064 4.550 0.002 0.000 0.343 73 Y C -0.081 175.704 175.900 -0.192 0.000 0.994 73 Y CA -0.550 57.462 58.100 -0.146 0.000 1.031 73 Y CB 1.146 39.528 38.460 -0.130 0.000 1.246 73 Y HN 0.614 nan 8.280 nan 0.000 0.449 74 Q N 1.948 121.685 119.800 -0.106 0.000 2.282 74 Q HA 0.530 4.871 4.340 0.002 0.000 0.260 74 Q C -0.591 175.280 176.000 -0.215 0.000 0.964 74 Q CA -0.872 54.840 55.803 -0.151 0.000 0.880 74 Q CB 1.339 29.978 28.738 -0.166 0.000 1.286 74 Q HN 0.812 nan 8.270 nan 0.000 0.445 75 S N 2.966 118.605 115.700 -0.102 0.000 2.549 75 S HA 0.073 4.544 4.470 0.002 0.000 0.279 75 S C 0.327 174.933 174.600 0.010 0.000 1.321 75 S CA -0.339 57.824 58.200 -0.061 0.000 1.054 75 S CB 0.373 63.608 63.200 0.058 0.000 0.899 75 S HN 0.673 nan 8.310 nan 0.000 0.497 76 Y N 2.365 122.736 120.300 0.118 0.000 2.242 76 Y HA 0.053 4.604 4.550 0.001 0.000 0.291 76 Y C 1.699 177.739 175.900 0.233 0.000 1.137 76 Y CA 0.643 58.807 58.100 0.106 0.000 1.181 76 Y CB -0.520 37.977 38.460 0.063 0.000 0.989 76 Y HN 0.580 nan 8.280 nan 0.000 0.527 77 S N -0.353 115.553 115.700 0.343 0.000 2.654 77 S HA 0.336 4.807 4.470 0.002 0.000 0.283 77 S C 0.270 174.920 174.600 0.084 0.000 1.180 77 S CA -0.683 57.650 58.200 0.221 0.000 1.021 77 S CB 1.134 64.415 63.200 0.134 0.000 1.018 77 S HN 0.312 nan 8.310 nan 0.000 0.532 78 T N 0.096 114.563 114.554 -0.145 0.000 2.868 78 T HA 0.616 4.968 4.350 0.002 0.000 0.292 78 T C -0.221 174.423 174.700 -0.093 0.000 1.028 78 T CA -0.532 61.373 62.100 -0.326 0.000 1.059 78 T CB 0.092 68.760 68.868 -0.334 0.000 0.991 78 T HN 0.482 nan 8.240 nan 0.000 0.531 79 M N 1.599 121.163 119.600 -0.060 0.000 2.572 79 M HA 0.380 4.861 4.480 0.002 0.000 0.299 79 M C 0.044 176.358 176.300 0.023 0.000 1.205 79 M CA -0.910 54.397 55.300 0.011 0.000 0.876 79 M CB 2.632 35.261 32.600 0.048 0.000 1.728 79 M HN 0.752 nan 8.290 nan 0.000 0.458 80 S N 3.300 119.033 115.700 0.055 0.000 2.481 80 S HA 0.608 5.079 4.470 0.002 0.000 0.276 80 S C -0.632 174.027 174.600 0.099 0.000 1.247 80 S CA -0.542 57.716 58.200 0.097 0.000 1.053 80 S CB -0.275 63.006 63.200 0.135 0.000 0.925 80 S HN 0.562 nan 8.310 nan 0.000 0.491 81 I N 1.556 122.169 120.570 0.072 0.000 3.191 81 I HA 0.722 4.893 4.170 0.002 0.000 0.313 81 I C -1.048 175.071 176.117 0.003 0.000 1.193 81 I CA -0.837 60.421 61.300 -0.069 0.000 0.968 81 I CB 2.400 40.371 38.000 -0.049 0.000 1.262 81 I HN 0.350 nan 8.210 nan 0.000 0.456 82 T N 1.485 116.011 114.554 -0.047 0.000 2.937 82 T HA 0.367 4.719 4.350 0.002 0.000 0.297 82 T C -1.296 173.443 174.700 0.065 0.000 0.991 82 T CA -0.446 61.692 62.100 0.064 0.000 0.990 82 T CB 1.209 70.140 68.868 0.104 0.000 0.991 82 T HN 0.518 nan 8.240 nan 0.000 0.440 83 D N 1.788 122.217 120.400 0.048 0.000 2.177 83 D HA 0.421 5.062 4.640 0.002 0.000 0.247 83 D C -0.434 175.921 176.300 0.092 0.000 1.063 83 D CA -0.199 53.816 54.000 0.024 0.000 0.867 83 D CB 1.393 42.206 40.800 0.021 0.000 1.168 83 D HN 0.475 nan 8.370 nan 0.000 0.445 84 c N 2.328 120.970 118.600 0.071 0.000 2.345 84 c HA 0.570 5.142 4.570 0.002 0.000 0.323 84 c C 0.351 174.555 174.090 0.189 0.000 1.276 84 c CA -0.823 55.580 56.329 0.124 0.000 1.543 84 c CB 0.727 43.233 42.510 -0.008 0.000 2.211 84 c HN 0.517 nan 8.230 nan 0.000 0.493 85 R N 2.460 123.136 120.500 0.293 0.000 2.502 85 R HA 0.295 4.637 4.340 0.002 0.000 0.300 85 R C -0.424 176.011 176.300 0.225 0.000 0.984 85 R CA -0.265 55.982 56.100 0.246 0.000 0.882 85 R CB 1.054 31.430 30.300 0.126 0.000 1.180 85 R HN 0.925 nan 8.270 nan 0.000 0.444 86 E N 2.729 122.980 120.200 0.085 0.000 2.465 86 E HA -0.036 4.315 4.350 0.002 0.000 0.260 86 E C -0.209 176.298 176.600 -0.155 0.000 0.980 86 E CA 0.296 56.498 56.400 -0.331 0.000 0.927 86 E CB 0.739 30.248 29.700 -0.320 0.000 0.934 86 E HN 0.645 nan 8.360 nan 0.000 0.459 87 T N 1.043 115.489 114.554 -0.180 0.000 2.766 87 T HA 0.213 4.564 4.350 0.002 0.000 0.295 87 T C 1.267 175.923 174.700 -0.073 0.000 1.024 87 T CA -0.335 61.716 62.100 -0.082 0.000 1.018 87 T CB 1.420 70.251 68.868 -0.063 0.000 1.002 87 T HN 0.503 nan 8.240 nan 0.000 0.532 88 G N 0.052 108.829 108.800 -0.039 0.000 2.448 88 G HA2 -0.081 3.880 3.960 0.002 0.000 0.218 88 G HA3 -0.081 3.880 3.960 0.002 0.000 0.218 88 G C 1.501 176.382 174.900 -0.032 0.000 1.135 88 G CA 0.568 45.650 45.100 -0.030 0.000 0.784 88 G HN 0.954 nan 8.290 nan 0.000 0.543 89 S N -0.479 115.201 115.700 -0.034 0.000 2.605 89 S HA 0.307 4.778 4.470 0.002 0.000 0.217 89 S C 0.971 175.547 174.600 -0.039 0.000 0.958 89 S CA 0.198 58.380 58.200 -0.028 0.000 0.919 89 S CB 0.170 63.358 63.200 -0.021 0.000 0.780 89 S HN 0.158 nan 8.310 nan 0.000 0.507 90 S N 2.297 117.959 115.700 -0.065 0.000 2.533 90 S HA 0.335 4.806 4.470 0.002 0.000 0.282 90 S C -0.637 173.936 174.600 -0.044 0.000 1.304 90 S CA -0.206 57.943 58.200 -0.085 0.000 1.063 90 S CB -0.013 63.079 63.200 -0.180 0.000 0.881 90 S HN 0.289 nan 8.310 nan 0.000 0.493 91 K N 4.479 124.868 120.400 -0.019 0.000 2.613 91 K HA 0.120 4.441 4.320 0.002 0.000 0.248 91 K C -0.976 175.657 176.600 0.056 0.000 0.959 91 K CA -0.542 55.759 56.287 0.023 0.000 0.855 91 K CB 1.094 33.600 32.500 0.011 0.000 1.143 91 K HN 0.788 nan 8.250 nan 0.000 0.437 92 Y N 5.456 125.739 120.300 -0.029 0.000 2.805 92 Y HA -0.057 4.494 4.550 0.002 0.000 0.337 92 Y C -0.871 175.024 175.900 -0.008 0.000 1.252 92 Y CA -0.364 57.729 58.100 -0.013 0.000 1.515 92 Y CB 0.660 39.117 38.460 -0.006 0.000 1.305 92 Y HN 0.479 nan 8.280 nan 0.000 0.600 93 P HA 0.005 nan 4.420 nan 0.000 0.249 93 P C -0.724 176.423 177.300 -0.254 0.000 1.229 93 P CA 0.563 63.152 63.100 -0.852 0.000 0.788 93 P CB 0.132 31.321 31.700 -0.852 0.000 1.072 94 N N 0.307 118.927 118.700 -0.133 0.000 3.303 94 N HA 0.075 4.816 4.740 0.002 0.000 0.304 94 N C -0.303 175.198 175.510 -0.014 0.000 1.302 94 N CA -0.049 52.967 53.050 -0.056 0.000 1.213 94 N CB -0.954 37.503 38.487 -0.050 0.000 1.481 94 N HN 0.138 nan 8.380 nan 0.000 0.546 95 c N 1.294 119.913 118.600 0.032 0.000 2.633 95 c HA 0.422 4.993 4.570 0.002 0.000 0.415 95 c C 1.150 175.229 174.090 -0.018 0.000 1.393 95 c CA -0.897 55.445 56.329 0.022 0.000 1.700 95 c CB -1.706 40.922 42.510 0.197 0.000 2.541 95 c HN 0.560 nan 8.230 nan 0.000 0.603 96 A N 3.873 126.567 122.820 -0.211 0.000 2.342 96 A HA 0.855 5.177 4.320 0.002 0.000 0.323 96 A C -1.187 176.171 177.584 -0.377 0.000 1.125 96 A CA -0.367 51.586 52.037 -0.140 0.000 0.785 96 A CB 0.699 19.650 19.000 -0.081 0.000 1.221 96 A HN 0.800 nan 8.150 nan 0.000 0.463 97 Y N 0.248 120.568 120.300 0.033 0.000 2.576 97 Y HA 0.560 5.111 4.550 0.003 0.000 0.346 97 Y C 0.178 176.107 175.900 0.048 0.000 1.018 97 Y CA -0.745 57.381 58.100 0.044 0.000 1.050 97 Y CB 2.187 40.681 38.460 0.057 0.000 1.280 97 Y HN 0.686 nan 8.280 nan 0.000 0.474 98 K N 0.969 121.500 120.400 0.218 0.000 2.185 98 K HA 0.508 4.830 4.320 0.002 0.000 0.269 98 K C -1.128 175.575 176.600 0.172 0.000 0.987 98 K CA -0.322 56.053 56.287 0.147 0.000 0.865 98 K CB 0.880 33.439 32.500 0.098 0.000 1.090 98 K HN 0.716 nan 8.250 nan 0.000 0.450 99 T N 2.949 117.591 114.554 0.147 0.000 2.767 99 T HA 0.292 4.643 4.350 0.002 0.000 0.284 99 T C -0.947 173.811 174.700 0.097 0.000 0.973 99 T CA -0.360 61.831 62.100 0.153 0.000 0.996 99 T CB 1.356 70.330 68.868 0.177 0.000 0.927 99 T HN 0.543 nan 8.240 nan 0.000 0.456 100 T N 4.297 118.902 114.554 0.085 0.000 2.949 100 T HA 0.308 4.659 4.350 0.002 0.000 0.300 100 T C -0.266 174.454 174.700 0.034 0.000 0.988 100 T CA -0.766 61.364 62.100 0.051 0.000 0.993 100 T CB 1.374 70.272 68.868 0.051 0.000 0.984 100 T HN 0.485 nan 8.240 nan 0.000 0.442 101 Q N 1.412 121.218 119.800 0.010 0.000 2.306 101 Q HA 0.761 5.102 4.340 0.002 0.000 0.241 101 Q C -0.300 175.708 176.000 0.014 0.000 0.948 101 Q CA -0.633 55.172 55.803 0.003 0.000 0.886 101 Q CB 1.478 30.198 28.738 -0.031 0.000 1.227 101 Q HN 0.833 nan 8.270 nan 0.000 0.457 102 A N 2.061 124.894 122.820 0.022 0.000 2.586 102 A HA 0.504 4.825 4.320 0.002 0.000 0.290 102 A C -1.616 175.979 177.584 0.018 0.000 1.086 102 A CA -0.859 51.189 52.037 0.019 0.000 0.665 102 A CB 1.504 20.519 19.000 0.024 0.000 1.279 102 A HN 0.734 nan 8.150 nan 0.000 0.423 103 N N 1.146 119.847 118.700 0.003 0.000 2.576 103 N HA 0.440 5.181 4.740 0.002 0.000 0.269 103 N C -1.337 174.141 175.510 -0.052 0.000 1.058 103 N CA -0.211 52.828 53.050 -0.018 0.000 0.860 103 N CB 1.576 40.050 38.487 -0.023 0.000 1.249 103 N HN 0.616 nan 8.380 nan 0.000 0.525 104 K N 0.348 120.713 120.400 -0.059 0.000 2.469 104 K HA 0.420 4.742 4.320 0.002 0.000 0.268 104 K C -0.862 175.657 176.600 -0.135 0.000 1.027 104 K CA -0.817 55.413 56.287 -0.095 0.000 0.893 104 K CB 1.911 34.423 32.500 0.020 0.000 1.460 104 K HN 0.334 nan 8.250 nan 0.000 0.449 105 H N 1.567 120.657 119.070 0.034 0.000 2.646 105 H HA 0.217 4.775 4.556 0.002 0.000 0.325 105 H C 0.081 175.406 175.328 -0.005 0.000 1.075 105 H CA -0.149 55.907 56.048 0.013 0.000 1.421 105 H CB 0.557 30.317 29.762 -0.004 0.000 1.461 105 H HN 0.485 nan 8.280 nan 0.000 0.525 106 I N 0.501 121.118 120.570 0.078 0.000 2.664 106 I HA 0.494 4.665 4.170 0.002 0.000 0.308 106 I C -0.382 175.625 176.117 -0.182 0.000 0.984 106 I CA -0.814 60.459 61.300 -0.046 0.000 1.213 106 I CB 1.310 39.333 38.000 0.038 0.000 1.379 106 I HN 0.337 nan 8.210 nan 0.000 0.501 107 I N 5.634 125.953 120.570 -0.418 0.000 2.447 107 I HA 0.450 4.621 4.170 0.002 0.000 0.287 107 I C -0.467 175.337 176.117 -0.521 0.000 1.023 107 I CA -0.867 60.220 61.300 -0.355 0.000 1.083 107 I CB 1.909 39.745 38.000 -0.273 0.000 1.245 107 I HN 0.566 nan 8.210 nan 0.000 0.434 108 V N 2.678 122.403 119.914 -0.315 0.000 3.001 108 V HA 0.948 5.069 4.120 0.002 0.000 0.314 108 V C -0.155 175.871 176.094 -0.113 0.000 1.099 108 V CA -0.706 61.423 62.300 -0.284 0.000 0.989 108 V CB 1.782 33.449 31.823 -0.260 0.000 1.040 108 V HN 0.733 nan 8.190 nan 0.000 0.434 109 A N 1.742 124.531 122.820 -0.052 0.000 2.305 109 A HA 0.802 5.123 4.320 0.002 0.000 0.322 109 A C -0.166 177.355 177.584 -0.105 0.000 1.187 109 A CA -0.364 51.684 52.037 0.019 0.000 0.825 109 A CB 0.638 19.719 19.000 0.134 0.000 1.164 109 A HN 1.181 nan 8.150 nan 0.000 0.498 110 c N 1.221 119.723 118.600 -0.164 0.000 2.561 110 c HA 0.859 5.431 4.570 0.002 0.000 0.319 110 c C 0.121 173.881 174.090 -0.550 0.000 1.198 110 c CA -0.491 55.511 56.329 -0.545 0.000 1.665 110 c CB 1.025 42.898 42.510 -1.061 0.000 2.258 110 c HN 0.974 nan 8.230 nan 0.000 0.493 111 E N -0.069 119.855 120.200 -0.459 0.000 2.433 111 E HA 0.597 4.948 4.350 0.002 0.000 0.278 111 E C -0.110 176.507 176.600 0.028 0.000 0.976 111 E CA -0.192 56.159 56.400 -0.082 0.000 0.793 111 E CB 2.197 31.891 29.700 -0.011 0.000 1.311 111 E HN 1.273 nan 8.360 nan 0.000 0.460 112 G N 1.533 110.435 108.800 0.170 0.000 2.741 112 G HA2 -0.223 3.738 3.960 0.002 0.000 0.222 112 G HA3 -0.223 3.738 3.960 0.002 0.000 0.222 112 G C -0.758 174.245 174.900 0.171 0.000 1.364 112 G CA -0.068 45.113 45.100 0.134 0.000 0.866 112 G HN 0.570 nan 8.290 nan 0.000 0.555 113 N N 1.000 119.755 118.700 0.092 0.000 2.549 113 N HA 0.586 5.327 4.740 0.002 0.000 0.281 113 N C -1.423 174.114 175.510 0.045 0.000 1.084 113 N CA -0.760 52.332 53.050 0.070 0.000 0.862 113 N CB 1.211 39.722 38.487 0.041 0.000 1.333 113 N HN 0.759 nan 8.380 nan 0.000 0.523 114 P HA 0.053 nan 4.420 nan 0.000 0.268 114 P C -0.990 176.369 177.300 0.099 0.000 1.208 114 P CA -0.065 63.069 63.100 0.057 0.000 0.777 114 P CB 0.487 32.206 31.700 0.031 0.000 0.875 115 Y N 2.554 122.820 120.300 -0.057 0.000 2.585 115 Y HA 0.323 4.875 4.550 0.002 0.000 0.354 115 Y C 0.243 176.078 175.900 -0.109 0.000 1.024 115 Y CA -0.417 57.636 58.100 -0.079 0.000 1.321 115 Y CB -0.253 38.148 38.460 -0.099 0.000 1.151 115 Y HN 0.247 nan 8.280 nan 0.000 0.525 116 V N 3.963 123.729 119.914 -0.248 0.000 3.126 116 V HA 0.755 4.877 4.120 0.002 0.000 0.314 116 V C -2.914 172.930 176.094 -0.417 0.000 1.138 116 V CA -3.417 58.715 62.300 -0.281 0.000 1.034 116 V CB 1.959 33.692 31.823 -0.150 0.000 1.075 116 V HN 0.446 nan 8.190 nan 0.000 0.442 117 P HA 0.321 nan 4.420 nan 0.000 0.271 117 P C 0.327 177.235 177.300 -0.653 0.000 1.216 117 P CA 0.245 62.873 63.100 -0.786 0.000 0.771 117 P CB 1.011 31.866 31.700 -1.409 0.000 0.864 118 V N -0.528 119.178 119.914 -0.348 0.000 3.382 118 V HA 0.413 4.534 4.120 0.002 0.000 0.296 118 V C -0.240 176.033 176.094 0.298 0.000 1.529 118 V CA 0.097 62.409 62.300 0.020 0.000 1.048 118 V CB -0.780 31.050 31.823 0.011 0.000 0.878 118 V HN 0.616 nan 8.190 nan 0.000 0.442 119 H N -0.174 118.996 119.070 0.166 0.000 3.123 119 H HA 0.560 5.118 4.556 0.003 0.000 0.346 119 H C -2.161 173.302 175.328 0.226 0.000 1.138 119 H CA -0.794 55.408 56.048 0.256 0.000 1.273 119 H CB 1.775 31.595 29.762 0.097 0.000 1.926 119 H HN 0.150 nan 8.280 nan 0.000 0.524 120 F N 4.578 124.164 119.950 -0.607 0.000 2.391 120 F HA 0.247 4.774 4.527 0.001 0.000 0.359 120 F C 0.428 175.658 175.800 -0.949 0.000 1.122 120 F CA -0.178 57.415 58.000 -0.678 0.000 1.120 120 F CB 1.052 39.420 39.000 -1.053 0.000 1.142 120 F HN 0.791 nan 8.300 nan 0.000 0.483 121 D N 3.566 123.417 120.400 -0.915 0.000 2.259 121 D HA 0.381 5.022 4.640 0.002 0.000 0.216 121 D C -0.163 175.989 176.300 -0.246 0.000 0.961 121 D CA 1.187 54.930 54.000 -0.429 0.000 0.878 121 D CB 0.486 41.182 40.800 -0.173 0.000 1.009 121 D HN 0.622 nan 8.370 nan 0.000 0.490 122 A N -1.196 121.348 122.820 -0.460 0.000 2.490 122 A HA 0.557 4.878 4.320 0.002 0.000 0.292 122 A C -1.461 176.021 177.584 -0.171 0.000 1.047 122 A CA -0.256 51.698 52.037 -0.140 0.000 0.632 122 A CB 0.584 19.543 19.000 -0.068 0.000 1.323 122 A HN 0.185 nan 8.150 nan 0.000 0.448 123 S N -0.596 115.143 115.700 0.065 0.000 2.536 123 S HA 0.892 5.363 4.470 0.002 0.000 0.287 123 S C -0.292 174.352 174.600 0.073 0.000 1.101 123 S CA 0.034 58.294 58.200 0.099 0.000 0.950 123 S CB 1.080 64.408 63.200 0.213 0.000 1.056 123 S HN 2.333 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.966 119.914 0.086 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556