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 1eie_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHW 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.656 121.866 120.200 0.017 0.000 2.360 2 E HA 0.083 4.437 4.350 0.006 0.000 0.269 2 E C -0.170 176.448 176.600 0.029 0.000 1.022 2 E CA -0.049 56.364 56.400 0.023 0.000 0.887 2 E CB 0.801 30.514 29.700 0.022 0.000 0.990 2 E HN 0.542 nan 8.360 nan 0.000 0.426 3 T N 1.028 115.602 114.554 0.033 0.000 2.813 3 T HA 0.243 4.597 4.350 0.006 0.000 0.297 3 T C 1.192 175.924 174.700 0.053 0.000 1.036 3 T CA -0.144 61.978 62.100 0.037 0.000 1.044 3 T CB 1.497 70.385 68.868 0.034 0.000 0.993 3 T HN 0.502 nan 8.240 nan 0.000 0.535 4 A N 1.621 124.473 122.820 0.053 0.000 1.902 4 A HA 0.165 4.488 4.320 0.006 0.000 0.217 4 A C 2.666 180.317 177.584 0.112 0.000 1.181 4 A CA 1.812 53.896 52.037 0.078 0.000 0.623 4 A CB -1.527 17.507 19.000 0.056 0.000 0.818 4 A HN 1.260 nan 8.150 nan 0.000 0.443 5 A N -0.254 122.611 122.820 0.074 0.000 1.898 5 A HA 0.195 4.518 4.320 0.006 0.000 0.216 5 A C 2.485 180.157 177.584 0.146 0.000 1.181 5 A CA 1.987 54.074 52.037 0.085 0.000 0.620 5 A CB -0.935 18.081 19.000 0.027 0.000 0.819 5 A HN 1.031 nan 8.150 nan 0.000 0.442 6 A N -0.157 122.724 122.820 0.102 0.000 1.930 6 A HA -0.133 4.190 4.320 0.006 0.000 0.217 6 A C 2.114 179.755 177.584 0.095 0.000 1.175 6 A CA 1.945 54.036 52.037 0.090 0.000 0.627 6 A CB -0.420 18.613 19.000 0.055 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.390 119.068 120.400 0.098 0.000 2.057 7 K HA -0.156 4.167 4.320 0.006 0.000 0.207 7 K C 1.780 178.427 176.600 0.079 0.000 1.049 7 K CA 1.644 57.972 56.287 0.068 0.000 0.931 7 K CB -0.359 32.186 32.500 0.075 0.000 0.714 7 K HN 0.381 nan 8.250 nan 0.000 0.440 8 F N 2.174 122.158 119.950 0.056 0.000 2.134 8 F HA -0.153 4.378 4.527 0.006 0.000 0.299 8 F C 1.740 177.592 175.800 0.087 0.000 1.097 8 F CA 1.762 59.842 58.000 0.133 0.000 1.264 8 F CB -0.039 39.060 39.000 0.165 0.000 1.001 8 F HN 0.148 nan 8.300 nan 0.000 0.479 9 E N 0.009 120.365 120.200 0.258 0.000 2.031 9 E HA -0.272 4.082 4.350 0.006 0.000 0.193 9 E C 2.353 178.949 176.600 -0.007 0.000 0.994 9 E CA 1.444 57.935 56.400 0.151 0.000 0.800 9 E CB -0.331 29.465 29.700 0.159 0.000 0.752 9 E HN 0.371 nan 8.360 nan 0.000 0.447 10 R N 0.863 121.348 120.500 -0.026 0.000 2.081 10 R HA -0.182 4.161 4.340 0.006 0.000 0.235 10 R C 2.147 178.368 176.300 -0.133 0.000 1.131 10 R CA 1.642 57.712 56.100 -0.051 0.000 0.960 10 R CB 0.038 30.314 30.300 -0.040 0.000 0.856 10 R HN 0.228 nan 8.270 nan 0.000 0.436 11 Q N -1.377 118.210 119.800 -0.354 0.000 2.187 11 Q HA -0.088 4.256 4.340 0.006 0.000 0.199 11 Q C 0.977 176.301 176.000 -1.126 0.000 0.957 11 Q CA 0.879 56.242 55.803 -0.734 0.000 0.857 11 Q CB 0.353 28.490 28.738 -1.001 0.000 0.929 11 Q HN 0.605 nan 8.270 nan 0.000 0.453 12 H N -1.881 116.853 119.070 -0.559 0.000 3.170 12 H HA 0.258 4.818 4.556 0.006 0.000 0.264 12 H C 0.086 175.264 175.328 -0.250 0.000 1.113 12 H CA 0.004 55.655 56.048 -0.662 0.000 1.194 12 H CB 0.845 29.975 29.762 -1.054 0.000 1.553 12 H HN 0.090 nan 8.280 nan 0.000 0.538 13 M N 1.452 121.063 119.600 0.017 0.000 2.180 13 M HA 0.217 4.700 4.480 0.006 0.000 0.350 13 M C -0.488 175.895 176.300 0.137 0.000 1.125 13 M CA -0.238 55.124 55.300 0.104 0.000 1.031 13 M CB 1.576 34.242 32.600 0.111 0.000 1.623 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 1.237 121.710 120.400 0.121 0.000 2.586 14 D HA 0.286 4.929 4.640 0.006 0.000 0.254 14 D C -0.104 176.312 176.300 0.193 0.000 1.248 14 D CA -0.035 54.039 54.000 0.123 0.000 0.843 14 D CB 0.732 41.606 40.800 0.124 0.000 1.332 14 D HN 0.423 nan 8.370 nan 0.000 0.523 15 S N -0.325 115.452 115.700 0.127 0.000 2.603 15 S HA -0.070 4.403 4.470 0.006 0.000 0.220 15 S C 1.876 176.530 174.600 0.090 0.000 0.967 15 S CA 0.497 58.768 58.200 0.118 0.000 0.920 15 S CB 0.099 63.352 63.200 0.088 0.000 0.773 15 S HN 0.512 nan 8.310 nan 0.000 0.529 16 S N 1.524 117.271 115.700 0.077 0.000 2.522 16 S HA 0.001 4.475 4.470 0.006 0.000 0.227 16 S C 0.860 175.475 174.600 0.024 0.000 0.986 16 S CA 0.389 58.613 58.200 0.040 0.000 0.929 16 S CB -0.468 62.744 63.200 0.021 0.000 0.769 16 S HN 0.539 nan 8.310 nan 0.000 0.529 17 T N -1.164 113.407 114.554 0.030 0.000 2.900 17 T HA 0.586 4.940 4.350 0.006 0.000 0.295 17 T C 0.756 175.379 174.700 -0.128 0.000 1.044 17 T CA -0.168 61.892 62.100 -0.068 0.000 0.995 17 T CB 1.774 70.567 68.868 -0.125 0.000 1.072 17 T HN 0.111 nan 8.240 nan 0.000 0.473 18 S N 0.773 116.386 115.700 -0.145 0.000 2.436 18 S HA 0.511 4.985 4.470 0.006 0.000 0.228 18 S C 0.916 175.364 174.600 -0.253 0.000 1.014 18 S CA 0.165 58.295 58.200 -0.117 0.000 0.950 18 S CB -0.398 62.758 63.200 -0.073 0.000 0.784 18 S HN 1.621 nan 8.310 nan 0.000 0.504 19 A N -0.002 122.534 122.820 -0.473 0.000 2.567 19 A HA 0.733 5.056 4.320 0.006 0.000 0.291 19 A C -0.959 176.229 177.584 -0.659 0.000 1.048 19 A CA -0.520 51.145 52.037 -0.620 0.000 0.661 19 A CB 0.034 18.878 19.000 -0.259 0.000 1.288 19 A HN 0.993 nan 8.150 nan 0.000 0.424 20 A N 0.522 122.938 122.820 -0.673 0.000 2.444 20 A HA 0.531 4.854 4.320 0.006 0.000 0.273 20 A C 0.725 178.141 177.584 -0.280 0.000 1.136 20 A CA 0.606 52.249 52.037 -0.656 0.000 0.799 20 A CB -0.329 18.243 19.000 -0.714 0.000 1.081 20 A HN 1.263 nan 8.150 nan 0.000 0.509 21 S N 0.898 116.499 115.700 -0.164 0.000 2.572 21 S HA 0.275 4.749 4.470 0.006 0.000 0.228 21 S C 0.544 175.127 174.600 -0.028 0.000 0.963 21 S CA 0.542 58.692 58.200 -0.082 0.000 0.939 21 S CB -0.221 62.940 63.200 -0.066 0.000 0.804 21 S HN 0.998 nan 8.310 nan 0.000 0.480 22 S N 0.204 115.905 115.700 0.003 0.000 2.550 22 S HA 0.329 4.803 4.470 0.006 0.000 0.270 22 S C 0.872 175.514 174.600 0.069 0.000 1.145 22 S CA -0.123 58.099 58.200 0.037 0.000 0.852 22 S CB 1.326 64.555 63.200 0.050 0.000 1.119 22 S HN 0.133 nan 8.310 nan 0.000 0.465 23 S N 2.610 118.343 115.700 0.056 0.000 2.474 23 S HA -0.014 4.459 4.470 0.006 0.000 0.235 23 S C 0.908 175.565 174.600 0.095 0.000 0.997 23 S CA 0.709 58.951 58.200 0.070 0.000 0.949 23 S CB -0.529 62.701 63.200 0.050 0.000 0.766 23 S HN 0.694 nan 8.310 nan 0.000 0.517 24 N N 0.336 119.088 118.700 0.086 0.000 2.336 24 N HA 0.135 4.879 4.740 0.006 0.000 0.189 24 N C 0.853 176.408 175.510 0.075 0.000 1.113 24 N CA 0.129 53.223 53.050 0.073 0.000 0.858 24 N CB -0.358 38.152 38.487 0.038 0.000 0.970 24 N HN 0.601 nan 8.380 nan 0.000 0.471 25 Y N 1.243 121.533 120.300 -0.018 0.000 2.081 25 Y HA -0.337 4.217 4.550 0.007 0.000 0.280 25 Y C 2.265 178.125 175.900 -0.067 0.000 1.163 25 Y CA 1.679 59.748 58.100 -0.052 0.000 1.135 25 Y CB -0.470 37.961 38.460 -0.048 0.000 0.970 25 Y HN 0.046 nan 8.280 nan 0.000 0.498 26 c N 0.836 119.507 118.600 0.119 0.000 2.429 26 c HA -0.180 4.393 4.570 0.006 0.000 0.277 26 c C 2.513 176.524 174.090 -0.132 0.000 1.262 26 c CA 1.327 57.647 56.329 -0.015 0.000 1.733 26 c CB -1.420 41.174 42.510 0.140 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.565 119.276 118.700 0.018 0.000 2.104 27 N HA -0.163 4.581 4.740 0.006 0.000 0.190 27 N C 1.868 177.341 175.510 -0.062 0.000 1.024 27 N CA 1.126 54.215 53.050 0.065 0.000 0.853 27 N CB -0.653 37.888 38.487 0.090 0.000 1.008 27 N HN 0.630 nan 8.380 nan 0.000 0.424 28 Q N 0.084 119.799 119.800 -0.142 0.000 2.016 28 Q HA -0.063 4.280 4.340 0.006 0.000 0.200 28 Q C 1.701 177.528 176.000 -0.288 0.000 0.978 28 Q CA 1.074 56.760 55.803 -0.195 0.000 0.833 28 Q CB -0.040 28.568 28.738 -0.218 0.000 0.895 28 Q HN 0.239 nan 8.270 nan 0.000 0.427 29 M N -0.019 119.282 119.600 -0.497 0.000 2.159 29 M HA -0.124 4.360 4.480 0.006 0.000 0.263 29 M C 2.163 178.283 176.300 -0.300 0.000 1.063 29 M CA 1.112 56.049 55.300 -0.604 0.000 1.110 29 M CB -0.840 31.021 32.600 -1.233 0.000 1.374 29 M HN 0.260 nan 8.290 nan 0.000 0.411 30 M N -0.240 119.218 119.600 -0.236 0.000 2.159 30 M HA -0.167 4.316 4.480 0.006 0.000 0.263 30 M C 2.063 178.311 176.300 -0.086 0.000 1.063 30 M CA 1.415 56.610 55.300 -0.176 0.000 1.110 30 M CB -1.199 31.097 32.600 -0.507 0.000 1.374 30 M HN 0.290 nan 8.290 nan 0.000 0.411 31 K N 0.408 120.761 120.400 -0.080 0.000 2.007 31 K HA -0.109 4.215 4.320 0.006 0.000 0.206 31 K C 2.126 178.696 176.600 -0.050 0.000 1.047 31 K CA 1.821 58.088 56.287 -0.033 0.000 0.937 31 K CB 0.006 32.489 32.500 -0.027 0.000 0.718 31 K HN 0.344 nan 8.250 nan 0.000 0.438 32 S N 0.492 116.137 115.700 -0.092 0.000 2.419 32 S HA -0.046 4.428 4.470 0.006 0.000 0.233 32 S C 1.679 176.236 174.600 -0.072 0.000 1.016 32 S CA 0.540 58.686 58.200 -0.089 0.000 0.974 32 S CB -0.156 62.967 63.200 -0.129 0.000 0.786 32 S HN 0.224 nan 8.310 nan 0.000 0.492 33 R N 1.686 122.146 120.500 -0.067 0.000 2.320 33 R HA 0.238 4.582 4.340 0.006 0.000 0.211 33 R C -0.145 176.140 176.300 -0.025 0.000 0.931 33 R CA 0.020 56.102 56.100 -0.030 0.000 1.071 33 R CB -1.192 29.130 30.300 0.036 0.000 1.025 33 R HN 0.464 nan 8.270 nan 0.000 0.495 34 N N 0.573 119.260 118.700 -0.021 0.000 2.740 34 N HA -0.183 4.561 4.740 0.006 0.000 0.248 34 N C -0.006 175.501 175.510 -0.004 0.000 1.062 34 N CA 0.564 53.610 53.050 -0.006 0.000 0.704 34 N CB -1.509 36.974 38.487 -0.007 0.000 0.968 34 N HN 0.292 nan 8.380 nan 0.000 0.547 35 L N -0.537 120.683 121.223 -0.006 0.000 2.741 35 L HA 0.167 4.511 4.340 0.006 0.000 0.237 35 L C 1.322 178.224 176.870 0.053 0.000 1.178 35 L CA 0.757 55.592 54.840 -0.009 0.000 0.973 35 L CB 0.211 42.232 42.059 -0.063 0.000 1.255 35 L HN 0.322 nan 8.230 nan 0.000 0.498 36 T N -6.168 108.439 114.554 0.089 0.000 3.399 36 T HA 0.166 4.519 4.350 0.006 0.000 0.305 36 T C 1.233 176.067 174.700 0.223 0.000 0.983 36 T CA -0.531 61.676 62.100 0.179 0.000 0.967 36 T CB 0.291 69.291 68.868 0.221 0.000 1.186 36 T HN -0.142 nan 8.240 nan 0.000 0.504 37 K N 1.935 122.414 120.400 0.132 0.000 1.978 37 K HA -0.039 4.285 4.320 0.006 0.000 0.214 37 K C 0.846 177.563 176.600 0.196 0.000 1.049 37 K CA 1.577 57.947 56.287 0.138 0.000 0.939 37 K CB -0.198 32.339 32.500 0.060 0.000 0.721 37 K HN 0.338 nan 8.250 nan 0.000 0.441 38 D N -0.085 120.316 120.400 0.001 0.000 2.431 38 D HA 0.053 4.696 4.640 0.006 0.000 0.213 38 D C -0.153 175.718 176.300 -0.715 0.000 1.130 38 D CA 0.079 53.946 54.000 -0.222 0.000 0.834 38 D CB 0.673 41.398 40.800 -0.124 0.000 0.985 38 D HN 0.263 nan 8.370 nan 0.000 0.504 39 R N -1.435 118.724 120.500 -0.569 0.000 3.112 39 R HA 0.188 4.531 4.340 0.006 0.000 0.271 39 R C -1.556 174.707 176.300 -0.061 0.000 1.008 39 R CA -0.644 55.150 56.100 -0.510 0.000 0.903 39 R CB -0.440 29.677 30.300 -0.305 0.000 1.267 39 R HN -0.140 nan 8.270 nan 0.000 0.514 40 c N 1.951 120.586 118.600 0.059 0.000 2.464 40 c HA 0.300 4.874 4.570 0.006 0.000 0.370 40 c C 0.773 174.945 174.090 0.137 0.000 1.267 40 c CA -0.423 56.007 56.329 0.169 0.000 1.781 40 c CB -0.128 42.452 42.510 0.118 0.000 2.431 40 c HN 0.722 nan 8.230 nan 0.000 0.556 41 K N 4.636 125.143 120.400 0.177 0.000 2.447 41 K HA 0.062 4.386 4.320 0.006 0.000 0.281 41 K C -1.452 175.271 176.600 0.204 0.000 1.031 41 K CA -0.683 55.676 56.287 0.121 0.000 1.019 41 K CB 0.746 33.278 32.500 0.054 0.000 0.918 41 K HN 0.361 nan 8.250 nan 0.000 0.476 42 P HA -0.115 nan 4.420 nan 0.000 0.215 42 P C -0.506 176.895 177.300 0.168 0.000 1.157 42 P CA 0.653 63.822 63.100 0.115 0.000 0.863 42 P CB 0.296 32.030 31.700 0.057 0.000 0.787 43 V N -0.409 119.572 119.914 0.110 0.000 2.841 43 V HA 0.486 4.610 4.120 0.006 0.000 0.310 43 V C -0.539 175.533 176.094 -0.037 0.000 1.090 43 V CA -0.755 61.585 62.300 0.066 0.000 0.930 43 V CB 2.315 34.168 31.823 0.050 0.000 1.014 43 V HN 0.087 nan 8.190 nan 0.000 0.425 44 N N 1.238 119.857 118.700 -0.134 0.000 2.521 44 N HA 0.348 5.091 4.740 0.006 0.000 0.269 44 N C -1.500 173.714 175.510 -0.492 0.000 1.079 44 N CA -0.265 52.577 53.050 -0.347 0.000 0.980 44 N CB 2.598 40.807 38.487 -0.463 0.000 1.667 44 N HN 0.658 nan 8.380 nan 0.000 0.498 45 T N 2.741 116.856 114.554 -0.731 0.000 2.823 45 T HA 0.555 4.908 4.350 0.006 0.000 0.279 45 T C -0.785 173.359 174.700 -0.927 0.000 0.998 45 T CA -0.198 61.408 62.100 -0.823 0.000 0.994 45 T CB 0.605 68.744 68.868 -1.216 0.000 0.960 45 T HN 0.238 nan 8.240 nan 0.000 0.448 46 F N 1.427 121.125 119.950 -0.419 0.000 2.480 46 F HA 0.598 5.128 4.527 0.005 0.000 0.329 46 F C -0.020 175.470 175.800 -0.516 0.000 1.091 46 F CA -1.023 56.751 58.000 -0.377 0.000 0.972 46 F CB 1.559 40.452 39.000 -0.178 0.000 1.150 46 F HN 0.184 nan 8.300 nan 0.000 0.467 47 V N 2.384 122.174 119.914 -0.207 0.000 2.435 47 V HA 0.254 4.377 4.120 0.006 0.000 0.290 47 V C -0.625 175.338 176.094 -0.218 0.000 1.030 47 V CA -0.914 61.276 62.300 -0.183 0.000 0.881 47 V CB 1.294 33.166 31.823 0.082 0.000 0.983 47 V HN 0.689 nan 8.190 nan 0.000 0.445 48 H N 3.163 122.283 119.070 0.084 0.000 2.508 48 H HA 0.508 5.068 4.556 0.006 0.000 0.224 48 H C -0.290 175.070 175.328 0.053 0.000 1.723 48 H CA -0.319 55.761 56.048 0.053 0.000 1.251 48 H CB 0.237 30.002 29.762 0.004 0.000 1.627 48 H HN 0.560 nan 8.280 nan 0.000 0.543 49 E N 0.520 120.804 120.200 0.141 0.000 2.429 49 E HA 0.193 4.546 4.350 0.006 0.000 0.276 49 E C -0.270 176.391 176.600 0.102 0.000 0.953 49 E CA -0.756 55.711 56.400 0.110 0.000 0.787 49 E CB 1.633 31.393 29.700 0.100 0.000 1.307 49 E HN 0.407 nan 8.360 nan 0.000 0.458 50 S N 0.219 115.969 115.700 0.083 0.000 2.573 50 S HA -0.009 4.465 4.470 0.006 0.000 0.277 50 S C 1.219 175.870 174.600 0.085 0.000 1.346 50 S CA -0.454 57.791 58.200 0.075 0.000 1.034 50 S CB 0.517 63.752 63.200 0.058 0.000 0.879 50 S HN 0.546 nan 8.310 nan 0.000 0.528 51 L N 2.509 123.783 121.223 0.083 0.000 2.042 51 L HA 0.023 4.366 4.340 0.006 0.000 0.210 51 L C 2.599 179.511 176.870 0.071 0.000 1.076 51 L CA 2.394 57.291 54.840 0.095 0.000 0.749 51 L CB -1.680 40.430 42.059 0.085 0.000 0.893 51 L HN 0.959 nan 8.230 nan 0.000 0.432 52 A N -0.821 122.030 122.820 0.053 0.000 1.908 52 A HA -0.249 4.075 4.320 0.006 0.000 0.218 52 A C 2.025 179.629 177.584 0.034 0.000 1.181 52 A CA 1.988 54.047 52.037 0.036 0.000 0.627 52 A CB -0.910 18.110 19.000 0.032 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 D N -0.537 119.891 120.400 0.047 0.000 2.117 53 D HA -0.091 4.552 4.640 0.006 0.000 0.197 53 D C 2.014 178.340 176.300 0.043 0.000 0.987 53 D CA 1.341 55.368 54.000 0.046 0.000 0.829 53 D CB -0.271 40.565 40.800 0.059 0.000 0.961 53 D HN 0.215 nan 8.370 nan 0.000 0.460 54 V N 0.549 120.504 119.914 0.069 0.000 2.379 54 V HA -0.209 3.915 4.120 0.006 0.000 0.245 54 V C 2.347 178.444 176.094 0.005 0.000 1.044 54 V CA 1.434 63.784 62.300 0.084 0.000 1.036 54 V CB -0.453 31.485 31.823 0.192 0.000 0.664 54 V HN 0.202 nan 8.190 nan 0.000 0.453 55 Q N 0.020 119.816 119.800 -0.007 0.000 2.170 55 Q HA -0.136 4.207 4.340 0.006 0.000 0.203 55 Q C 2.349 178.294 176.000 -0.092 0.000 0.976 55 Q CA 1.583 57.343 55.803 -0.072 0.000 0.858 55 Q CB -0.406 28.308 28.738 -0.040 0.000 0.907 55 Q HN 0.666 nan 8.270 nan 0.000 0.433 56 A N 0.397 123.185 122.820 -0.053 0.000 2.070 56 A HA -0.111 4.213 4.320 0.006 0.000 0.220 56 A C 2.225 179.742 177.584 -0.113 0.000 1.159 56 A CA 0.923 52.923 52.037 -0.060 0.000 0.656 56 A CB -0.452 18.537 19.000 -0.019 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -0.956 118.884 119.914 -0.122 0.000 2.594 57 V HA -0.308 3.815 4.120 0.006 0.000 0.253 57 V C 2.355 178.309 176.094 -0.233 0.000 1.069 57 V CA 1.819 64.024 62.300 -0.158 0.000 1.082 57 V CB -1.132 30.629 31.823 -0.104 0.000 0.680 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.798 119.206 118.600 -0.321 0.000 2.430 58 c HA -0.048 4.526 4.570 0.006 0.000 0.288 58 c C 2.441 176.127 174.090 -0.672 0.000 1.448 58 c CA 1.185 57.147 56.329 -0.611 0.000 1.784 58 c CB -1.507 40.723 42.510 -0.467 0.000 1.776 58 c HN 0.740 nan 8.230 nan 0.000 0.547 59 S N -1.645 113.861 115.700 -0.322 0.000 2.663 59 S HA 0.226 4.699 4.470 0.006 0.000 0.243 59 S C 0.328 174.878 174.600 -0.083 0.000 1.009 59 S CA -0.404 57.693 58.200 -0.170 0.000 0.988 59 S CB 0.015 63.169 63.200 -0.077 0.000 0.896 59 S HN 0.692 nan 8.310 nan 0.000 0.502 60 Q N 1.121 120.823 119.800 -0.163 0.000 3.028 60 Q HA 0.421 4.765 4.340 0.006 0.000 0.204 60 Q C -0.512 175.439 176.000 -0.082 0.000 1.155 60 Q CA -0.825 54.713 55.803 -0.441 0.000 0.447 60 Q CB 0.105 28.274 28.738 -0.948 0.000 5.412 60 Q HN 0.124 nan 8.270 nan 0.000 0.322 61 K N 2.068 122.352 120.400 -0.193 0.000 2.378 61 K HA 0.041 4.364 4.320 0.006 0.000 0.288 61 K C -0.773 175.808 176.600 -0.033 0.000 1.057 61 K CA 0.125 56.451 56.287 0.064 0.000 0.971 61 K CB -0.080 32.486 32.500 0.110 0.000 0.975 61 K HN 0.278 nan 8.250 nan 0.000 0.475 62 N N 3.480 122.106 118.700 -0.123 0.000 2.442 62 N HA 0.215 4.958 4.740 0.006 0.000 0.265 62 N C -1.167 174.155 175.510 -0.313 0.000 1.138 62 N CA -0.353 52.382 53.050 -0.524 0.000 0.956 62 N CB 0.505 38.747 38.487 -0.408 0.000 1.067 62 N HN 0.305 nan 8.380 nan 0.000 0.474 63 V N 0.565 120.273 119.914 -0.345 0.000 3.078 63 V HA 0.903 5.027 4.120 0.006 0.000 0.311 63 V C 0.079 176.059 176.094 -0.189 0.000 1.138 63 V CA -1.409 60.770 62.300 -0.202 0.000 1.007 63 V CB 1.004 32.736 31.823 -0.151 0.000 1.045 63 V HN 0.725 nan 8.190 nan 0.000 0.432 64 A N 1.237 123.982 122.820 -0.126 0.000 2.445 64 A HA 0.513 4.836 4.320 0.006 0.000 0.242 64 A C 0.476 178.008 177.584 -0.086 0.000 1.075 64 A CA 0.050 52.029 52.037 -0.096 0.000 0.777 64 A CB -0.218 18.742 19.000 -0.066 0.000 1.013 64 A HN 1.206 nan 8.150 nan 0.000 0.493 65 c N 1.263 119.824 118.600 -0.064 0.000 2.500 65 c HA 0.264 4.837 4.570 0.006 0.000 0.367 65 c C 2.018 176.094 174.090 -0.023 0.000 1.283 65 c CA -0.468 55.838 56.329 -0.039 0.000 2.456 65 c CB 0.596 43.101 42.510 -0.008 0.000 2.457 65 c HN 1.064 nan 8.230 nan 0.000 0.632 66 K N 1.521 121.917 120.400 -0.006 0.000 2.147 66 K HA -0.143 4.181 4.320 0.006 0.000 0.205 66 K C 1.621 178.225 176.600 0.007 0.000 1.049 66 K CA 1.662 57.950 56.287 0.002 0.000 0.936 66 K CB -0.077 32.435 32.500 0.020 0.000 0.722 66 K HN 0.750 nan 8.250 nan 0.000 0.446 67 N N -0.637 118.069 118.700 0.011 0.000 2.461 67 N HA -0.020 4.724 4.740 0.006 0.000 0.188 67 N C 0.998 176.503 175.510 -0.007 0.000 1.134 67 N CA 1.150 54.201 53.050 0.002 0.000 0.878 67 N CB 0.599 39.083 38.487 -0.005 0.000 0.972 67 N HN 0.231 nan 8.380 nan 0.000 0.456 68 G N -0.811 107.982 108.800 -0.012 0.000 2.213 68 G HA2 -0.268 3.696 3.960 0.006 0.000 0.226 68 G HA3 -0.268 3.696 3.960 0.006 0.000 0.226 68 G C -0.146 174.743 174.900 -0.019 0.000 0.992 68 G CA 0.015 45.105 45.100 -0.016 0.000 0.632 68 G HN 0.467 nan 8.290 nan 0.000 0.511 69 Q N 0.363 120.152 119.800 -0.017 0.000 2.454 69 Q HA 0.446 4.789 4.340 0.006 0.000 0.247 69 Q C 1.398 177.381 176.000 -0.028 0.000 1.028 69 Q CA 0.922 56.716 55.803 -0.015 0.000 0.910 69 Q CB 0.560 29.294 28.738 -0.007 0.000 1.276 69 Q HN 0.485 nan 8.270 nan 0.000 0.489 70 T N -2.498 112.041 114.554 -0.024 0.000 3.215 70 T HA 0.114 4.468 4.350 0.006 0.000 0.271 70 T C 0.212 174.879 174.700 -0.056 0.000 1.012 70 T CA -0.285 61.783 62.100 -0.053 0.000 0.899 70 T CB -0.689 68.154 68.868 -0.042 0.000 1.089 70 T HN 0.721 nan 8.240 nan 0.000 0.552 71 N N -0.216 118.484 118.700 -0.001 0.000 2.380 71 N HA 0.321 5.064 4.740 0.006 0.000 0.255 71 N C -0.308 175.254 175.510 0.088 0.000 1.158 71 N CA -0.656 52.466 53.050 0.119 0.000 0.878 71 N CB 0.028 38.634 38.487 0.198 0.000 1.138 71 N HN 0.167 nan 8.380 nan 0.000 0.509 72 c N 0.555 119.064 118.600 -0.152 0.000 2.365 72 c HA 0.514 5.088 4.570 0.006 0.000 0.349 72 c C -0.876 172.946 174.090 -0.447 0.000 1.191 72 c CA -0.303 55.944 56.329 -0.137 0.000 2.114 72 c CB -0.264 42.171 42.510 -0.125 0.000 2.367 72 c HN 0.416 nan 8.230 nan 0.000 0.530 73 Y N 0.717 120.947 120.300 -0.117 0.000 2.457 73 Y HA 0.491 5.044 4.550 0.006 0.000 0.343 73 Y C -0.076 175.728 175.900 -0.159 0.000 0.994 73 Y CA -0.515 57.511 58.100 -0.123 0.000 1.031 73 Y CB 1.221 39.608 38.460 -0.123 0.000 1.246 73 Y HN 0.612 nan 8.280 nan 0.000 0.449 74 Q N 1.596 121.370 119.800 -0.043 0.000 2.307 74 Q HA 0.463 4.806 4.340 0.006 0.000 0.262 74 Q C -0.504 175.459 176.000 -0.062 0.000 0.961 74 Q CA -0.596 55.167 55.803 -0.068 0.000 0.882 74 Q CB 1.445 30.134 28.738 -0.082 0.000 1.264 74 Q HN 0.737 nan 8.270 nan 0.000 0.446 75 S N 3.017 118.708 115.700 -0.015 0.000 2.546 75 S HA -0.026 4.448 4.470 0.006 0.000 0.290 75 S C 0.442 175.157 174.600 0.192 0.000 1.290 75 S CA -0.087 58.127 58.200 0.023 0.000 1.069 75 S CB 0.241 63.489 63.200 0.080 0.000 0.846 75 S HN 0.650 nan 8.310 nan 0.000 0.495 76 Y N 2.790 123.175 120.300 0.142 0.000 2.242 76 Y HA 0.046 4.599 4.550 0.006 0.000 0.291 76 Y C 1.894 177.941 175.900 0.246 0.000 1.137 76 Y CA 0.776 58.961 58.100 0.140 0.000 1.181 76 Y CB -0.636 37.876 38.460 0.086 0.000 0.989 76 Y HN 0.518 nan 8.280 nan 0.000 0.527 77 S N -0.680 115.225 115.700 0.341 0.000 2.681 77 S HA 0.443 4.917 4.470 0.006 0.000 0.299 77 S C 0.033 174.590 174.600 -0.072 0.000 1.113 77 S CA -0.557 57.739 58.200 0.161 0.000 1.013 77 S CB 0.698 63.963 63.200 0.108 0.000 1.076 77 S HN 0.296 nan 8.310 nan 0.000 0.534 78 T N 1.355 115.728 114.554 -0.302 0.000 2.868 78 T HA 0.595 4.948 4.350 0.006 0.000 0.292 78 T C -0.073 174.559 174.700 -0.113 0.000 1.028 78 T CA -0.475 61.393 62.100 -0.386 0.000 1.059 78 T CB 0.261 68.928 68.868 -0.335 0.000 0.991 78 T HN 0.599 nan 8.240 nan 0.000 0.531 79 M N 1.445 121.014 119.600 -0.051 0.000 2.572 79 M HA 0.396 4.880 4.480 0.006 0.000 0.299 79 M C 0.027 176.358 176.300 0.052 0.000 1.205 79 M CA -0.910 54.407 55.300 0.027 0.000 0.876 79 M CB 2.674 35.316 32.600 0.070 0.000 1.728 79 M HN 0.760 nan 8.290 nan 0.000 0.458 80 S N 2.272 118.021 115.700 0.082 0.000 2.505 80 S HA 0.590 5.064 4.470 0.006 0.000 0.276 80 S C -0.757 173.932 174.600 0.148 0.000 1.274 80 S CA -0.528 57.746 58.200 0.124 0.000 1.053 80 S CB -0.238 63.053 63.200 0.150 0.000 0.919 80 S HN 0.480 nan 8.310 nan 0.000 0.490 81 I N 1.849 122.493 120.570 0.124 0.000 3.074 81 I HA 0.763 4.936 4.170 0.006 0.000 0.310 81 I C -0.815 175.332 176.117 0.050 0.000 1.153 81 I CA -0.518 60.788 61.300 0.009 0.000 0.993 81 I CB 2.263 40.294 38.000 0.053 0.000 1.237 81 I HN 0.382 nan 8.210 nan 0.000 0.443 82 T N 1.856 116.402 114.554 -0.014 0.000 2.949 82 T HA 0.364 4.717 4.350 0.006 0.000 0.300 82 T C -1.405 173.326 174.700 0.051 0.000 0.988 82 T CA -0.201 61.935 62.100 0.059 0.000 0.993 82 T CB 0.932 69.839 68.868 0.065 0.000 0.984 82 T HN 0.775 nan 8.240 nan 0.000 0.442 83 D N 1.512 121.936 120.400 0.039 0.000 2.225 83 D HA 0.444 5.088 4.640 0.006 0.000 0.248 83 D C -0.649 175.697 176.300 0.077 0.000 1.096 83 D CA -0.284 53.723 54.000 0.011 0.000 0.863 83 D CB 0.637 41.452 40.800 0.026 0.000 1.156 83 D HN 0.492 nan 8.370 nan 0.000 0.450 84 c N 4.625 123.258 118.600 0.055 0.000 2.298 84 c HA 0.632 5.206 4.570 0.006 0.000 0.323 84 c C -0.007 174.199 174.090 0.193 0.000 1.284 84 c CA -0.756 55.642 56.329 0.115 0.000 1.577 84 c CB -0.071 42.434 42.510 -0.010 0.000 2.249 84 c HN 0.525 nan 8.230 nan 0.000 0.497 85 R N 1.791 122.476 120.500 0.308 0.000 2.621 85 R HA 0.343 4.687 4.340 0.006 0.000 0.284 85 R C -0.675 175.751 176.300 0.210 0.000 0.998 85 R CA -0.590 55.671 56.100 0.269 0.000 0.895 85 R CB 1.833 32.211 30.300 0.130 0.000 1.195 85 R HN 0.728 nan 8.270 nan 0.000 0.450 86 E N 1.817 122.025 120.200 0.014 0.000 2.452 86 E HA -0.033 4.320 4.350 0.006 0.000 0.261 86 E C 0.175 176.699 176.600 -0.126 0.000 0.987 86 E CA 0.627 56.850 56.400 -0.295 0.000 0.926 86 E CB 0.755 30.293 29.700 -0.270 0.000 0.934 86 E HN 0.513 nan 8.360 nan 0.000 0.452 87 T N -0.535 113.934 114.554 -0.142 0.000 2.912 87 T HA 0.320 4.674 4.350 0.006 0.000 0.280 87 T C 1.307 175.969 174.700 -0.063 0.000 0.989 87 T CA -0.435 61.627 62.100 -0.062 0.000 0.995 87 T CB 1.563 70.408 68.868 -0.039 0.000 1.077 87 T HN 0.445 nan 8.240 nan 0.000 0.531 88 G N 0.012 108.791 108.800 -0.035 0.000 2.498 88 G HA2 -0.074 3.890 3.960 0.006 0.000 0.219 88 G HA3 -0.074 3.890 3.960 0.006 0.000 0.219 88 G C 1.267 176.148 174.900 -0.033 0.000 1.119 88 G CA 0.334 45.416 45.100 -0.029 0.000 0.766 88 G HN 0.683 nan 8.290 nan 0.000 0.552 89 S N -0.251 115.426 115.700 -0.037 0.000 2.634 89 S HA 0.258 4.731 4.470 0.006 0.000 0.221 89 S C 0.914 175.483 174.600 -0.052 0.000 0.952 89 S CA -0.267 57.912 58.200 -0.035 0.000 0.930 89 S CB 0.231 63.416 63.200 -0.025 0.000 0.780 89 S HN 0.253 nan 8.310 nan 0.000 0.498 90 S N 1.964 117.617 115.700 -0.078 0.000 2.513 90 S HA 0.577 5.051 4.470 0.006 0.000 0.276 90 S C -0.520 174.044 174.600 -0.059 0.000 1.254 90 S CA -0.352 57.784 58.200 -0.106 0.000 1.053 90 S CB 0.450 63.523 63.200 -0.212 0.000 0.958 90 S HN 0.168 nan 8.310 nan 0.000 0.491 91 K N 3.638 124.018 120.400 -0.033 0.000 2.670 91 K HA 0.206 4.530 4.320 0.006 0.000 0.274 91 K C -1.575 175.050 176.600 0.042 0.000 1.068 91 K CA -0.500 55.794 56.287 0.012 0.000 0.967 91 K CB 0.419 32.920 32.500 0.002 0.000 1.297 91 K HN 0.664 nan 8.250 nan 0.000 0.477 92 Y N 5.327 125.609 120.300 -0.031 0.000 2.805 92 Y HA 0.050 4.600 4.550 -0.000 0.000 0.337 92 Y C -1.145 174.749 175.900 -0.010 0.000 1.252 92 Y CA -0.401 57.690 58.100 -0.014 0.000 1.515 92 Y CB 0.804 39.261 38.460 -0.006 0.000 1.305 92 Y HN 0.565 nan 8.280 nan 0.000 0.600 93 P HA 0.025 nan 4.420 nan 0.000 0.253 93 P C -1.062 176.014 177.300 -0.374 0.000 1.260 93 P CA 0.610 63.055 63.100 -1.091 0.000 0.800 93 P CB -0.050 31.040 31.700 -1.016 0.000 1.162 94 N N 0.033 118.619 118.700 -0.189 0.000 3.322 94 N HA 0.147 4.891 4.740 0.006 0.000 0.290 94 N C -0.325 175.158 175.510 -0.046 0.000 1.297 94 N CA -0.404 52.591 53.050 -0.092 0.000 1.167 94 N CB -0.270 38.174 38.487 -0.073 0.000 1.434 94 N HN 0.065 nan 8.380 nan 0.000 0.526 95 c N 1.318 119.913 118.600 -0.008 0.000 2.676 95 c HA 0.559 5.132 4.570 0.006 0.000 0.416 95 c C 0.998 175.055 174.090 -0.054 0.000 1.299 95 c CA -0.630 55.686 56.329 -0.021 0.000 2.048 95 c CB -0.830 41.762 42.510 0.138 0.000 2.713 95 c HN 0.601 nan 8.230 nan 0.000 0.624 96 A N 2.629 125.303 122.820 -0.242 0.000 2.408 96 A HA 0.774 5.097 4.320 0.006 0.000 0.295 96 A C -1.443 175.943 177.584 -0.330 0.000 1.040 96 A CA -0.379 51.572 52.037 -0.144 0.000 0.707 96 A CB 0.695 19.644 19.000 -0.085 0.000 1.235 96 A HN 0.799 nan 8.150 nan 0.000 0.418 97 Y N 0.804 121.124 120.300 0.032 0.000 2.499 97 Y HA 0.562 5.116 4.550 0.006 0.000 0.347 97 Y C 0.303 176.232 175.900 0.049 0.000 0.987 97 Y CA -0.690 57.437 58.100 0.044 0.000 1.044 97 Y CB 2.210 40.704 38.460 0.057 0.000 1.245 97 Y HN 0.714 nan 8.280 nan 0.000 0.461 98 K N 1.130 121.657 120.400 0.212 0.000 2.172 98 K HA 0.468 4.792 4.320 0.006 0.000 0.276 98 K C -1.055 175.646 176.600 0.170 0.000 1.013 98 K CA -0.314 56.060 56.287 0.144 0.000 0.913 98 K CB 0.855 33.413 32.500 0.097 0.000 1.055 98 K HN 0.701 nan 8.250 nan 0.000 0.461 99 T N 3.160 117.798 114.554 0.140 0.000 2.756 99 T HA 0.237 4.590 4.350 0.006 0.000 0.290 99 T C -1.009 173.742 174.700 0.085 0.000 0.985 99 T CA -0.431 61.754 62.100 0.142 0.000 0.955 99 T CB 1.254 70.216 68.868 0.157 0.000 0.930 99 T HN 0.547 nan 8.240 nan 0.000 0.451 100 T N 3.829 118.428 114.554 0.076 0.000 2.864 100 T HA 0.356 4.710 4.350 0.006 0.000 0.310 100 T C -0.259 174.460 174.700 0.032 0.000 1.040 100 T CA -0.728 61.401 62.100 0.048 0.000 0.977 100 T CB 1.363 70.263 68.868 0.053 0.000 0.976 100 T HN 0.493 nan 8.240 nan 0.000 0.459 101 Q N 2.651 122.455 119.800 0.007 0.000 2.259 101 Q HA 0.745 5.089 4.340 0.006 0.000 0.249 101 Q C -0.836 175.174 176.000 0.017 0.000 0.914 101 Q CA -0.294 55.507 55.803 -0.003 0.000 0.904 101 Q CB 0.941 29.649 28.738 -0.050 0.000 1.213 101 Q HN 0.859 nan 8.270 nan 0.000 0.428 102 A N 3.518 126.358 122.820 0.034 0.000 2.586 102 A HA 0.644 4.967 4.320 0.006 0.000 0.290 102 A C -1.625 175.984 177.584 0.042 0.000 1.086 102 A CA -0.996 51.062 52.037 0.035 0.000 0.665 102 A CB 1.366 20.393 19.000 0.045 0.000 1.279 102 A HN 0.818 nan 8.150 nan 0.000 0.423 103 N N 0.434 119.149 118.700 0.026 0.000 2.524 103 N HA 0.629 5.372 4.740 0.006 0.000 0.261 103 N C -1.040 174.461 175.510 -0.015 0.000 0.998 103 N CA -0.293 52.762 53.050 0.009 0.000 0.915 103 N CB 1.515 39.998 38.487 -0.007 0.000 1.187 103 N HN 0.506 nan 8.380 nan 0.000 0.507 104 K N 0.203 120.597 120.400 -0.010 0.000 2.495 104 K HA 0.422 4.746 4.320 0.006 0.000 0.268 104 K C -1.038 175.524 176.600 -0.063 0.000 1.008 104 K CA -0.766 55.507 56.287 -0.024 0.000 0.882 104 K CB 1.022 33.566 32.500 0.073 0.000 1.443 104 K HN 0.406 nan 8.250 nan 0.000 0.447 105 H N 0.884 119.977 119.070 0.040 0.000 2.683 105 H HA 0.208 4.767 4.556 0.006 0.000 0.339 105 H C -0.126 175.183 175.328 -0.031 0.000 1.081 105 H CA 0.042 56.099 56.048 0.015 0.000 1.432 105 H CB 0.611 30.377 29.762 0.006 0.000 1.462 105 H HN 0.212 nan 8.280 nan 0.000 0.557 106 I N 3.336 123.927 120.570 0.036 0.000 2.498 106 I HA 0.196 4.369 4.170 0.006 0.000 0.301 106 I C 0.433 176.387 176.117 -0.271 0.000 0.984 106 I CA -0.161 61.031 61.300 -0.180 0.000 1.204 106 I CB 1.117 39.059 38.000 -0.097 0.000 1.362 106 I HN 0.369 nan 8.210 nan 0.000 0.471 107 I N 6.156 126.407 120.570 -0.530 0.000 2.439 107 I HA 0.484 4.658 4.170 0.006 0.000 0.285 107 I C -0.816 174.994 176.117 -0.512 0.000 1.021 107 I CA -0.778 60.283 61.300 -0.398 0.000 1.091 107 I CB 1.517 39.325 38.000 -0.319 0.000 1.242 107 I HN 0.297 nan 8.210 nan 0.000 0.439 108 V N 2.563 122.303 119.914 -0.290 0.000 3.001 108 V HA 0.942 5.065 4.120 0.006 0.000 0.314 108 V C -0.116 175.918 176.094 -0.100 0.000 1.099 108 V CA -0.771 61.394 62.300 -0.226 0.000 0.989 108 V CB 1.779 33.480 31.823 -0.203 0.000 1.040 108 V HN 0.715 nan 8.190 nan 0.000 0.434 109 A N 1.572 124.358 122.820 -0.056 0.000 2.301 109 A HA 0.786 5.109 4.320 0.006 0.000 0.312 109 A C -0.105 177.398 177.584 -0.134 0.000 1.182 109 A CA -0.316 51.721 52.037 -0.001 0.000 0.826 109 A CB 0.480 19.540 19.000 0.099 0.000 1.134 109 A HN 1.177 nan 8.150 nan 0.000 0.501 110 c N 0.874 119.354 118.600 -0.200 0.000 2.614 110 c HA 0.934 5.508 4.570 0.006 0.000 0.320 110 c C -0.002 173.715 174.090 -0.622 0.000 1.200 110 c CA -0.374 55.594 56.329 -0.601 0.000 1.700 110 c CB 1.241 43.083 42.510 -1.113 0.000 2.275 110 c HN 1.042 nan 8.230 nan 0.000 0.492 111 E N 0.233 120.072 120.200 -0.601 0.000 2.396 111 E HA 0.524 4.877 4.350 0.006 0.000 0.280 111 E C -0.304 176.278 176.600 -0.030 0.000 1.065 111 E CA 0.336 56.637 56.400 -0.164 0.000 0.831 111 E CB 1.612 31.289 29.700 -0.039 0.000 1.272 111 E HN 1.673 nan 8.360 nan 0.000 0.443 112 G N 1.865 110.751 108.800 0.143 0.000 2.698 112 G HA2 -0.116 3.848 3.960 0.006 0.000 0.225 112 G HA3 -0.116 3.848 3.960 0.006 0.000 0.225 112 G C -1.090 173.898 174.900 0.147 0.000 1.345 112 G CA -0.205 44.959 45.100 0.108 0.000 0.871 112 G HN 0.719 nan 8.290 nan 0.000 0.540 113 N N 1.166 119.913 118.700 0.078 0.000 2.519 113 N HA 0.591 5.335 4.740 0.006 0.000 0.286 113 N C -1.605 173.927 175.510 0.037 0.000 1.079 113 N CA -0.968 52.119 53.050 0.061 0.000 0.878 113 N CB 1.134 39.643 38.487 0.037 0.000 1.375 113 N HN 0.737 nan 8.380 nan 0.000 0.514 114 P HA 0.053 nan 4.420 nan 0.000 0.269 114 P C -0.833 176.514 177.300 0.078 0.000 1.215 114 P CA -0.045 63.082 63.100 0.045 0.000 0.780 114 P CB 0.622 32.334 31.700 0.020 0.000 0.898 115 Y N 2.249 122.505 120.300 -0.073 0.000 2.613 115 Y HA 0.315 4.869 4.550 0.006 0.000 0.354 115 Y C 0.427 176.245 175.900 -0.138 0.000 1.063 115 Y CA -0.382 57.657 58.100 -0.102 0.000 1.384 115 Y CB 0.115 38.501 38.460 -0.124 0.000 1.199 115 Y HN 0.251 nan 8.280 nan 0.000 0.517 116 V N 3.571 123.306 119.914 -0.299 0.000 3.126 116 V HA 0.725 4.849 4.120 0.006 0.000 0.314 116 V C -2.937 172.884 176.094 -0.455 0.000 1.138 116 V CA -3.442 58.664 62.300 -0.325 0.000 1.034 116 V CB 1.827 33.543 31.823 -0.179 0.000 1.075 116 V HN 0.457 nan 8.190 nan 0.000 0.442 117 P HA 0.271 nan 4.420 nan 0.000 0.267 117 P C 0.411 177.298 177.300 -0.689 0.000 1.205 117 P CA 0.343 62.955 63.100 -0.814 0.000 0.765 117 P CB 0.910 31.748 31.700 -1.436 0.000 0.828 118 V N -0.479 119.217 119.914 -0.363 0.000 3.451 118 V HA 0.335 4.459 4.120 0.006 0.000 0.288 118 V C 0.225 176.487 176.094 0.281 0.000 1.502 118 V CA 0.363 62.654 62.300 -0.014 0.000 1.026 118 V CB -0.552 31.263 31.823 -0.014 0.000 0.840 118 V HN 0.600 nan 8.190 nan 0.000 0.437 119 H N -0.327 118.832 119.070 0.148 0.000 3.085 119 H HA 0.234 4.793 4.556 0.006 0.000 0.356 119 H C -2.140 173.383 175.328 0.326 0.000 1.178 119 H CA -0.517 55.708 56.048 0.293 0.000 1.214 119 H CB 2.212 32.052 29.762 0.130 0.000 1.881 119 H HN 0.367 nan 8.280 nan 0.000 0.538 120 W N 6.667 127.691 121.300 -0.461 0.000 2.332 120 W HA 0.135 4.799 4.660 0.007 0.000 0.306 120 W C -0.626 175.475 176.519 -0.697 0.000 1.149 120 W CA 0.035 57.070 57.345 -0.516 0.000 1.271 120 W CB 1.195 30.101 29.460 -0.924 0.000 1.243 120 W HN 0.847 nan 8.180 nan 0.000 0.459 121 D N 3.914 123.866 120.400 -0.746 0.000 2.269 121 D HA 0.289 4.932 4.640 0.006 0.000 0.220 121 D C 0.267 176.322 176.300 -0.408 0.000 0.962 121 D CA 1.635 55.380 54.000 -0.426 0.000 0.884 121 D CB 0.616 41.272 40.800 -0.240 0.000 1.023 121 D HN 0.375 nan 8.370 nan 0.000 0.484 122 A N -1.248 121.135 122.820 -0.728 0.000 2.410 122 A HA 0.560 4.884 4.320 0.006 0.000 0.300 122 A C -1.423 175.895 177.584 -0.443 0.000 1.077 122 A CA -0.127 51.696 52.037 -0.356 0.000 0.610 122 A CB 0.480 19.397 19.000 -0.138 0.000 1.371 122 A HN 0.233 nan 8.150 nan 0.000 0.510 123 S N -0.881 114.783 115.700 -0.061 0.000 2.569 123 S HA 0.880 5.354 4.470 0.006 0.000 0.280 123 S C -0.902 173.727 174.600 0.047 0.000 1.111 123 S CA -0.138 58.072 58.200 0.017 0.000 0.887 123 S CB 1.485 64.838 63.200 0.254 0.000 1.095 123 S HN 1.858 nan 8.310 nan 0.000 0.476 124 V N 0.000 119.961 119.914 0.078 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 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