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 1o0h_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.415 122.627 120.200 0.022 0.000 2.415 2 E HA -0.002 4.349 4.350 0.002 0.000 0.260 2 E C -0.027 176.592 176.600 0.033 0.000 1.016 2 E CA 0.238 56.655 56.400 0.027 0.000 0.924 2 E CB 0.558 30.273 29.700 0.026 0.000 0.961 2 E HN 0.220 nan 8.360 nan 0.000 0.459 3 T N 1.463 116.040 114.554 0.038 0.000 2.813 3 T HA 0.285 4.636 4.350 0.002 0.000 0.297 3 T C 1.261 175.995 174.700 0.057 0.000 1.036 3 T CA -0.195 61.930 62.100 0.042 0.000 1.044 3 T CB 1.556 70.448 68.868 0.039 0.000 0.993 3 T HN 0.492 nan 8.240 nan 0.000 0.535 4 A N 1.446 124.301 122.820 0.058 0.000 1.940 4 A HA 0.148 4.469 4.320 0.002 0.000 0.219 4 A C 2.659 180.311 177.584 0.114 0.000 1.176 4 A CA 1.858 53.943 52.037 0.081 0.000 0.631 4 A CB -1.539 17.499 19.000 0.063 0.000 0.814 4 A HN 1.256 nan 8.150 nan 0.000 0.446 5 A N -0.210 122.659 122.820 0.081 0.000 1.902 5 A HA 0.179 4.500 4.320 0.002 0.000 0.217 5 A C 2.496 180.172 177.584 0.152 0.000 1.181 5 A CA 2.023 54.116 52.037 0.093 0.000 0.623 5 A CB -0.969 18.054 19.000 0.038 0.000 0.818 5 A HN 1.052 nan 8.150 nan 0.000 0.443 6 A N -0.190 122.695 122.820 0.107 0.000 1.930 6 A HA -0.148 4.173 4.320 0.002 0.000 0.217 6 A C 2.110 179.755 177.584 0.102 0.000 1.175 6 A CA 2.001 54.096 52.037 0.097 0.000 0.627 6 A CB -0.429 18.608 19.000 0.062 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.392 119.070 120.400 0.104 0.000 2.097 7 K HA -0.154 4.167 4.320 0.002 0.000 0.206 7 K C 1.749 178.407 176.600 0.097 0.000 1.049 7 K CA 1.618 57.952 56.287 0.079 0.000 0.933 7 K CB -0.357 32.188 32.500 0.075 0.000 0.717 7 K HN 0.393 nan 8.250 nan 0.000 0.442 8 F N 2.172 122.162 119.950 0.067 0.000 2.134 8 F HA -0.157 4.370 4.527 0.001 0.000 0.299 8 F C 1.743 177.607 175.800 0.107 0.000 1.097 8 F CA 1.747 59.830 58.000 0.138 0.000 1.264 8 F CB -0.043 39.043 39.000 0.143 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.041 120.297 120.200 0.231 0.000 2.077 9 E HA -0.275 4.077 4.350 0.002 0.000 0.193 9 E C 2.332 178.934 176.600 0.005 0.000 0.989 9 E CA 1.301 57.777 56.400 0.126 0.000 0.800 9 E CB -0.327 29.467 29.700 0.157 0.000 0.746 9 E HN 0.420 nan 8.360 nan 0.000 0.452 10 R N 0.975 121.470 120.500 -0.008 0.000 2.092 10 R HA -0.148 4.194 4.340 0.002 0.000 0.231 10 R C 2.056 178.303 176.300 -0.087 0.000 1.119 10 R CA 1.449 57.533 56.100 -0.027 0.000 0.970 10 R CB 0.100 30.387 30.300 -0.021 0.000 0.864 10 R HN 0.187 nan 8.270 nan 0.000 0.440 11 Q N -1.576 118.055 119.800 -0.282 0.000 2.331 11 Q HA -0.037 4.304 4.340 0.002 0.000 0.203 11 Q C 0.723 176.111 176.000 -1.021 0.000 0.944 11 Q CA 0.718 56.149 55.803 -0.620 0.000 0.892 11 Q CB 0.572 28.825 28.738 -0.809 0.000 0.983 11 Q HN 0.556 nan 8.270 nan 0.000 0.482 12 H N -2.112 116.652 119.070 -0.510 0.000 3.535 12 H HA 0.251 4.808 4.556 0.002 0.000 0.260 12 H C -0.054 175.097 175.328 -0.295 0.000 1.173 12 H CA -0.029 55.612 56.048 -0.678 0.000 1.168 12 H CB 0.978 30.088 29.762 -1.087 0.000 1.568 12 H HN 0.080 nan 8.280 nan 0.000 0.602 13 M N 1.421 121.018 119.600 -0.005 0.000 2.238 13 M HA 0.225 4.706 4.480 0.002 0.000 0.350 13 M C -0.515 175.882 176.300 0.162 0.000 1.138 13 M CA -0.229 55.129 55.300 0.096 0.000 1.040 13 M CB 1.597 34.263 32.600 0.110 0.000 1.639 13 M HN -0.005 nan 8.290 nan 0.000 0.451 14 D N 1.009 121.506 120.400 0.162 0.000 2.621 14 D HA 0.300 4.941 4.640 0.002 0.000 0.274 14 D C 0.137 176.586 176.300 0.249 0.000 1.215 14 D CA -0.021 54.091 54.000 0.187 0.000 0.810 14 D CB 0.726 41.665 40.800 0.233 0.000 1.248 14 D HN 0.417 nan 8.370 nan 0.000 0.517 15 S N -0.350 115.443 115.700 0.155 0.000 2.474 15 S HA -0.049 4.423 4.470 0.002 0.000 0.235 15 S C 1.063 175.723 174.600 0.100 0.000 0.997 15 S CA 0.299 58.580 58.200 0.135 0.000 0.949 15 S CB 0.116 63.373 63.200 0.096 0.000 0.766 15 S HN 0.344 nan 8.310 nan 0.000 0.517 16 S N 2.323 118.072 115.700 0.082 0.000 3.983 16 S HA 0.376 4.847 4.470 0.002 0.000 0.194 16 S C 0.056 174.663 174.600 0.013 0.000 1.464 16 S CA -0.262 57.960 58.200 0.037 0.000 1.021 16 S CB -0.180 63.035 63.200 0.025 0.000 1.424 16 S HN 0.481 nan 8.310 nan 0.000 0.473 17 T N -0.680 113.857 114.554 -0.029 0.000 3.289 17 T HA 0.144 4.495 4.350 0.002 0.000 0.370 17 T C -0.189 174.404 174.700 -0.179 0.000 1.546 17 T CA -0.606 61.420 62.100 -0.125 0.000 1.144 17 T CB 0.761 69.511 68.868 -0.197 0.000 1.379 17 T HN -0.071 nan 8.240 nan 0.000 0.478 18 S N 2.886 118.502 115.700 -0.140 0.000 2.942 18 S HA 0.469 4.940 4.470 0.002 0.000 0.244 18 S C 1.548 176.023 174.600 -0.208 0.000 1.011 18 S CA 0.486 58.615 58.200 -0.118 0.000 1.102 18 S CB -0.695 62.466 63.200 -0.065 0.000 0.812 18 S HN 1.843 nan 8.310 nan 0.000 0.486 19 A N -0.249 122.304 122.820 -0.445 0.000 3.778 19 A HA -0.112 4.209 4.320 0.002 0.000 0.213 19 A C 1.216 178.544 177.584 -0.428 0.000 1.221 19 A CA 0.409 52.096 52.037 -0.583 0.000 1.485 19 A CB -2.092 16.765 19.000 -0.238 0.000 0.976 19 A HN 0.894 nan 8.150 nan 0.000 0.821 20 A N 0.607 123.229 122.820 -0.329 0.000 2.268 20 A HA 0.515 4.836 4.320 0.002 0.000 0.221 20 A C 0.963 178.424 177.584 -0.204 0.000 1.287 20 A CA 0.979 52.893 52.037 -0.206 0.000 0.902 20 A CB -0.852 18.070 19.000 -0.132 0.000 0.877 20 A HN 1.464 nan 8.150 nan 0.000 0.487 21 S N 2.043 117.535 115.700 -0.346 0.000 3.225 21 S HA 0.104 4.575 4.470 0.002 0.000 0.378 21 S C 1.016 175.547 174.600 -0.115 0.000 1.190 21 S CA 0.498 58.471 58.200 -0.379 0.000 1.104 21 S CB -0.273 62.488 63.200 -0.731 0.000 0.795 21 S HN 0.857 nan 8.310 nan 0.000 0.517 22 S N 3.021 118.722 115.700 0.002 0.000 2.617 22 S HA 0.186 4.657 4.470 0.002 0.000 0.259 22 S C 1.559 176.198 174.600 0.066 0.000 1.301 22 S CA -0.251 57.965 58.200 0.028 0.000 0.984 22 S CB 0.685 63.907 63.200 0.037 0.000 0.954 22 S HN 0.783 nan 8.310 nan 0.000 0.572 23 S N 0.705 116.435 115.700 0.050 0.000 2.469 23 S HA -0.088 4.383 4.470 0.002 0.000 0.238 23 S C 0.957 175.609 174.600 0.086 0.000 0.998 23 S CA 0.844 59.082 58.200 0.063 0.000 0.957 23 S CB -0.700 62.526 63.200 0.043 0.000 0.764 23 S HN 0.736 nan 8.310 nan 0.000 0.514 24 N N 0.105 118.855 118.700 0.083 0.000 2.230 24 N HA 0.195 4.936 4.740 0.002 0.000 0.202 24 N C 0.741 176.301 175.510 0.082 0.000 1.119 24 N CA -0.045 53.049 53.050 0.075 0.000 0.851 24 N CB -0.305 38.207 38.487 0.042 0.000 0.990 24 N HN 0.569 nan 8.380 nan 0.000 0.497 25 Y N 0.985 121.275 120.300 -0.017 0.000 2.081 25 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 25 Y C 2.171 178.030 175.900 -0.069 0.000 1.163 25 Y CA 1.709 59.776 58.100 -0.055 0.000 1.135 25 Y CB -0.405 38.023 38.460 -0.054 0.000 0.970 25 Y HN 0.061 nan 8.280 nan 0.000 0.498 26 c N 0.894 119.524 118.600 0.051 0.000 2.446 26 c HA -0.164 4.408 4.570 0.002 0.000 0.277 26 c C 2.508 176.520 174.090 -0.130 0.000 1.275 26 c CA 1.158 57.441 56.329 -0.077 0.000 1.727 26 c CB -1.358 41.206 42.510 0.090 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.486 27 N N 0.878 119.595 118.700 0.029 0.000 2.104 27 N HA -0.159 4.582 4.740 0.002 0.000 0.190 27 N C 1.778 177.266 175.510 -0.038 0.000 1.024 27 N CA 1.453 54.550 53.050 0.080 0.000 0.853 27 N CB -0.507 38.035 38.487 0.093 0.000 1.008 27 N HN 0.680 nan 8.380 nan 0.000 0.424 28 Q N -0.336 119.393 119.800 -0.118 0.000 2.049 28 Q HA 0.085 4.426 4.340 0.002 0.000 0.198 28 Q C 2.037 177.878 176.000 -0.266 0.000 0.971 28 Q CA 0.836 56.540 55.803 -0.165 0.000 0.833 28 Q CB -0.016 28.622 28.738 -0.167 0.000 0.896 28 Q HN 0.277 nan 8.270 nan 0.000 0.434 29 M N -0.094 119.220 119.600 -0.477 0.000 2.132 29 M HA -0.085 4.396 4.480 0.002 0.000 0.263 29 M C 2.098 178.204 176.300 -0.324 0.000 1.065 29 M CA 1.228 56.164 55.300 -0.607 0.000 1.122 29 M CB -0.554 31.286 32.600 -1.266 0.000 1.365 29 M HN 0.309 nan 8.290 nan 0.000 0.411 30 M N 0.719 120.169 119.600 -0.250 0.000 2.213 30 M HA -0.192 4.290 4.480 0.002 0.000 0.263 30 M C 2.022 178.273 176.300 -0.082 0.000 1.062 30 M CA 1.601 56.798 55.300 -0.172 0.000 1.105 30 M CB -1.147 31.173 32.600 -0.467 0.000 1.385 30 M HN 0.354 nan 8.290 nan 0.000 0.417 31 K N -0.187 120.170 120.400 -0.070 0.000 2.098 31 K HA -0.003 4.318 4.320 0.002 0.000 0.203 31 K C 1.980 178.551 176.600 -0.048 0.000 1.051 31 K CA 1.605 57.876 56.287 -0.025 0.000 0.957 31 K CB -0.672 31.824 32.500 -0.007 0.000 0.738 31 K HN 0.245 nan 8.250 nan 0.000 0.447 32 S N 0.956 116.602 115.700 -0.090 0.000 2.399 32 S HA -0.040 4.431 4.470 0.002 0.000 0.231 32 S C 1.802 176.358 174.600 -0.073 0.000 1.022 32 S CA 0.415 58.562 58.200 -0.090 0.000 0.983 32 S CB -0.238 62.882 63.200 -0.132 0.000 0.803 32 S HN 0.215 nan 8.310 nan 0.000 0.480 33 R N 1.716 122.173 120.500 -0.072 0.000 2.335 33 R HA 0.253 4.594 4.340 0.002 0.000 0.223 33 R C -0.087 176.198 176.300 -0.025 0.000 0.940 33 R CA 0.050 56.129 56.100 -0.034 0.000 1.086 33 R CB -1.107 29.206 30.300 0.021 0.000 1.073 33 R HN 0.492 nan 8.270 nan 0.000 0.504 34 N N 0.551 119.239 118.700 -0.021 0.000 2.754 34 N HA -0.180 4.561 4.740 0.002 0.000 0.248 34 N C 0.233 175.741 175.510 -0.004 0.000 1.093 34 N CA 0.546 53.593 53.050 -0.005 0.000 0.699 34 N CB -1.499 36.985 38.487 -0.005 0.000 1.016 34 N HN 0.294 nan 8.380 nan 0.000 0.552 35 L N -0.192 121.026 121.223 -0.009 0.000 2.628 35 L HA 0.104 4.446 4.340 0.002 0.000 0.229 35 L C 1.355 178.252 176.870 0.045 0.000 1.137 35 L CA 1.057 55.888 54.840 -0.014 0.000 0.909 35 L CB 0.113 42.131 42.059 -0.067 0.000 1.137 35 L HN 0.276 nan 8.230 nan 0.000 0.470 36 T N -5.277 109.326 114.554 0.082 0.000 3.442 36 T HA 0.129 4.480 4.350 0.002 0.000 0.295 36 T C 0.959 175.787 174.700 0.213 0.000 1.007 36 T CA -0.496 61.705 62.100 0.168 0.000 0.962 36 T CB 0.499 69.498 68.868 0.218 0.000 1.187 36 T HN 0.051 nan 8.240 nan 0.000 0.490 37 K N 1.346 121.827 120.400 0.134 0.000 2.029 37 K HA 0.005 4.327 4.320 0.002 0.000 0.205 37 K C 1.126 177.833 176.600 0.178 0.000 1.042 37 K CA 1.333 57.706 56.287 0.144 0.000 0.949 37 K CB 0.119 32.662 32.500 0.071 0.000 0.740 37 K HN 0.170 nan 8.250 nan 0.000 0.442 38 D N 0.503 120.925 120.400 0.038 0.000 2.354 38 D HA 0.008 4.649 4.640 0.002 0.000 0.209 38 D C 0.348 176.409 176.300 -0.398 0.000 1.015 38 D CA 0.414 54.366 54.000 -0.080 0.000 0.867 38 D CB 0.512 41.274 40.800 -0.063 0.000 0.933 38 D HN 0.335 nan 8.370 nan 0.000 0.520 39 R N -1.636 118.624 120.500 -0.401 0.000 3.086 39 R HA 0.192 4.534 4.340 0.002 0.000 0.286 39 R C -1.727 174.500 176.300 -0.122 0.000 0.958 39 R CA -0.748 54.972 56.100 -0.633 0.000 0.822 39 R CB -0.000 30.046 30.300 -0.423 0.000 1.382 39 R HN -0.122 nan 8.270 nan 0.000 0.519 40 c N 1.707 120.293 118.600 -0.024 0.000 2.281 40 c HA 0.353 4.924 4.570 0.002 0.000 0.336 40 c C 0.415 174.573 174.090 0.113 0.000 1.217 40 c CA -0.405 56.003 56.329 0.131 0.000 1.730 40 c CB -0.120 42.446 42.510 0.094 0.000 2.338 40 c HN 0.641 nan 8.230 nan 0.000 0.521 41 K N 4.521 125.017 120.400 0.159 0.000 2.436 41 K HA 0.046 4.368 4.320 0.002 0.000 0.282 41 K C -1.521 175.194 176.600 0.193 0.000 1.044 41 K CA -0.673 55.682 56.287 0.115 0.000 1.028 41 K CB 0.711 33.246 32.500 0.058 0.000 0.919 41 K HN 0.346 nan 8.250 nan 0.000 0.474 42 P HA -0.179 nan 4.420 nan 0.000 0.215 42 P C -0.243 177.156 177.300 0.166 0.000 1.157 42 P CA 0.700 63.868 63.100 0.112 0.000 0.868 42 P CB 0.247 31.982 31.700 0.058 0.000 0.788 43 V N -1.560 118.427 119.914 0.121 0.000 2.888 43 V HA 0.667 4.788 4.120 0.002 0.000 0.309 43 V C -1.715 174.382 176.094 0.005 0.000 1.114 43 V CA -0.688 61.664 62.300 0.087 0.000 0.940 43 V CB 2.123 33.984 31.823 0.064 0.000 1.021 43 V HN -0.045 nan 8.190 nan 0.000 0.426 44 N N 2.108 120.758 118.700 -0.083 0.000 2.516 44 N HA 0.584 5.326 4.740 0.002 0.000 0.268 44 N C -1.392 173.887 175.510 -0.384 0.000 1.096 44 N CA -0.270 52.633 53.050 -0.244 0.000 0.954 44 N CB 2.510 40.776 38.487 -0.369 0.000 1.676 44 N HN 0.669 nan 8.380 nan 0.000 0.490 45 T N 2.501 116.718 114.554 -0.563 0.000 2.823 45 T HA 0.537 4.888 4.350 0.002 0.000 0.279 45 T C -1.010 173.205 174.700 -0.809 0.000 0.998 45 T CA -0.144 61.543 62.100 -0.689 0.000 0.994 45 T CB 0.283 68.490 68.868 -1.103 0.000 0.960 45 T HN 0.241 nan 8.240 nan 0.000 0.448 46 F N 1.602 121.369 119.950 -0.306 0.000 2.443 46 F HA 0.578 5.106 4.527 0.002 0.000 0.335 46 F C 0.043 175.561 175.800 -0.471 0.000 1.104 46 F CA -0.992 56.832 58.000 -0.294 0.000 1.013 46 F CB 1.432 40.372 39.000 -0.099 0.000 1.136 46 F HN 0.166 nan 8.300 nan 0.000 0.470 47 V N 3.328 123.114 119.914 -0.214 0.000 2.398 47 V HA 0.268 4.389 4.120 0.002 0.000 0.286 47 V C -0.312 175.637 176.094 -0.242 0.000 1.026 47 V CA -0.825 61.342 62.300 -0.222 0.000 0.868 47 V CB 1.145 32.979 31.823 0.017 0.000 0.982 47 V HN 0.628 nan 8.190 nan 0.000 0.443 48 H N 3.773 122.887 119.070 0.074 0.000 2.423 48 H HA 0.533 5.090 4.556 0.002 0.000 0.227 48 H C -0.245 175.110 175.328 0.045 0.000 1.596 48 H CA -0.275 55.800 56.048 0.046 0.000 1.207 48 H CB 0.347 30.109 29.762 -0.000 0.000 1.595 48 H HN 0.626 nan 8.280 nan 0.000 0.534 49 E N 0.624 120.903 120.200 0.132 0.000 2.433 49 E HA 0.234 4.586 4.350 0.002 0.000 0.273 49 E C 0.036 176.695 176.600 0.099 0.000 0.950 49 E CA -0.778 55.685 56.400 0.105 0.000 0.796 49 E CB 2.038 31.794 29.700 0.092 0.000 1.330 49 E HN 0.361 nan 8.360 nan 0.000 0.455 50 S N 0.103 115.853 115.700 0.082 0.000 2.576 50 S HA 0.012 4.484 4.470 0.002 0.000 0.272 50 S C 1.206 175.856 174.600 0.085 0.000 1.352 50 S CA -0.469 57.777 58.200 0.075 0.000 1.021 50 S CB 0.535 63.771 63.200 0.059 0.000 0.887 50 S HN 0.525 nan 8.310 nan 0.000 0.542 51 L N 2.352 123.625 121.223 0.083 0.000 2.046 51 L HA 0.038 4.379 4.340 0.002 0.000 0.208 51 L C 2.637 179.549 176.870 0.070 0.000 1.077 51 L CA 2.438 57.333 54.840 0.091 0.000 0.747 51 L CB -1.651 40.458 42.059 0.082 0.000 0.896 51 L HN 0.960 nan 8.230 nan 0.000 0.432 52 A N -0.880 121.972 122.820 0.053 0.000 1.908 52 A HA -0.241 4.081 4.320 0.002 0.000 0.218 52 A C 2.011 179.619 177.584 0.039 0.000 1.181 52 A CA 1.979 54.039 52.037 0.039 0.000 0.627 52 A CB -0.872 18.149 19.000 0.034 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.534 119.896 120.400 0.051 0.000 2.144 53 D HA -0.079 4.562 4.640 0.002 0.000 0.199 53 D C 2.025 178.357 176.300 0.053 0.000 0.984 53 D CA 1.328 55.360 54.000 0.054 0.000 0.834 53 D CB -0.241 40.597 40.800 0.063 0.000 0.955 53 D HN 0.233 nan 8.370 nan 0.000 0.465 54 V N 0.573 120.529 119.914 0.070 0.000 2.379 54 V HA -0.187 3.934 4.120 0.002 0.000 0.245 54 V C 2.352 178.447 176.094 0.003 0.000 1.044 54 V CA 1.317 63.662 62.300 0.076 0.000 1.036 54 V CB -0.468 31.457 31.823 0.170 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.073 119.869 119.800 -0.006 0.000 2.170 55 Q HA -0.153 4.188 4.340 0.002 0.000 0.203 55 Q C 2.325 178.283 176.000 -0.070 0.000 0.976 55 Q CA 1.609 57.374 55.803 -0.063 0.000 0.858 55 Q CB -0.382 28.337 28.738 -0.032 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.265 123.068 122.820 -0.029 0.000 2.067 56 A HA -0.090 4.231 4.320 0.002 0.000 0.219 56 A C 2.196 179.751 177.584 -0.048 0.000 1.158 56 A CA 0.811 52.835 52.037 -0.022 0.000 0.661 56 A CB -0.344 18.666 19.000 0.016 0.000 0.801 56 A HN 0.210 nan 8.150 nan 0.000 0.452 57 V N -0.865 119.012 119.914 -0.062 0.000 2.594 57 V HA -0.304 3.818 4.120 0.002 0.000 0.253 57 V C 2.316 178.309 176.094 -0.170 0.000 1.069 57 V CA 1.754 64.004 62.300 -0.083 0.000 1.082 57 V CB -1.222 30.565 31.823 -0.059 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.759 119.198 118.600 -0.268 0.000 2.430 58 c HA -0.054 4.518 4.570 0.002 0.000 0.288 58 c C 2.627 176.350 174.090 -0.612 0.000 1.448 58 c CA 1.195 57.195 56.329 -0.550 0.000 1.784 58 c CB -1.489 40.768 42.510 -0.421 0.000 1.776 58 c HN 0.747 nan 8.230 nan 0.000 0.547 59 S N -1.493 114.042 115.700 -0.275 0.000 2.578 59 S HA 0.189 4.660 4.470 0.002 0.000 0.231 59 S C 0.479 175.071 174.600 -0.014 0.000 0.994 59 S CA -0.322 57.797 58.200 -0.136 0.000 0.956 59 S CB 0.034 63.211 63.200 -0.040 0.000 0.870 59 S HN 0.708 nan 8.310 nan 0.000 0.494 60 Q N 1.347 121.125 119.800 -0.038 0.000 2.963 60 Q HA 0.378 4.719 4.340 0.002 0.000 0.196 60 Q C -0.348 175.620 176.000 -0.052 0.000 1.137 60 Q CA -0.759 55.007 55.803 -0.062 0.000 0.567 60 Q CB 0.265 28.825 28.738 -0.296 0.000 4.889 60 Q HN 0.259 nan 8.270 nan 0.000 0.337 61 K N 2.200 122.357 120.400 -0.406 0.000 2.338 61 K HA 0.040 4.362 4.320 0.002 0.000 0.290 61 K C -0.578 176.001 176.600 -0.036 0.000 1.069 61 K CA 0.082 56.267 56.287 -0.170 0.000 0.941 61 K CB 0.073 32.391 32.500 -0.303 0.000 1.023 61 K HN 0.398 nan 8.250 nan 0.000 0.477 62 N N 3.781 122.496 118.700 0.024 0.000 2.475 62 N HA 0.075 4.816 4.740 0.002 0.000 0.267 62 N C -0.781 174.612 175.510 -0.195 0.000 1.169 62 N CA -0.434 52.499 53.050 -0.195 0.000 0.947 62 N CB 0.679 39.114 38.487 -0.086 0.000 1.061 62 N HN 0.335 nan 8.380 nan 0.000 0.466 63 V N 0.721 120.472 119.914 -0.271 0.000 3.007 63 V HA 0.758 4.879 4.120 0.002 0.000 0.311 63 V C 0.045 176.027 176.094 -0.187 0.000 1.120 63 V CA -1.242 60.950 62.300 -0.180 0.000 0.980 63 V CB 1.044 32.776 31.823 -0.151 0.000 1.033 63 V HN 0.706 nan 8.190 nan 0.000 0.429 64 A N 1.940 124.685 122.820 -0.125 0.000 2.498 64 A HA 0.450 4.771 4.320 0.002 0.000 0.239 64 A C 0.522 178.046 177.584 -0.100 0.000 1.068 64 A CA 0.101 52.075 52.037 -0.105 0.000 0.766 64 A CB -0.364 18.594 19.000 -0.070 0.000 1.003 64 A HN 1.230 nan 8.150 nan 0.000 0.497 65 c N 2.010 120.556 118.600 -0.090 0.000 2.534 65 c HA 0.221 4.793 4.570 0.002 0.000 0.385 65 c C 1.998 176.067 174.090 -0.036 0.000 1.264 65 c CA -0.540 55.753 56.329 -0.061 0.000 2.342 65 c CB 0.479 42.957 42.510 -0.053 0.000 2.564 65 c HN 1.045 nan 8.230 nan 0.000 0.603 66 K N 1.792 122.187 120.400 -0.009 0.000 2.152 66 K HA -0.173 4.148 4.320 0.002 0.000 0.206 66 K C 1.569 178.163 176.600 -0.011 0.000 1.048 66 K CA 1.844 58.130 56.287 -0.001 0.000 0.933 66 K CB -0.134 32.383 32.500 0.028 0.000 0.721 66 K HN 0.770 nan 8.250 nan 0.000 0.447 67 N N -0.322 118.364 118.700 -0.024 0.000 2.461 67 N HA -0.030 4.712 4.740 0.002 0.000 0.188 67 N C 1.012 176.501 175.510 -0.035 0.000 1.134 67 N CA 1.138 54.167 53.050 -0.035 0.000 0.878 67 N CB 0.571 39.022 38.487 -0.061 0.000 0.972 67 N HN 0.271 nan 8.380 nan 0.000 0.456 68 G N -0.606 108.172 108.800 -0.035 0.000 2.195 68 G HA2 -0.289 3.672 3.960 0.002 0.000 0.246 68 G HA3 -0.289 3.672 3.960 0.002 0.000 0.246 68 G C -0.081 174.796 174.900 -0.039 0.000 0.984 68 G CA 0.155 45.234 45.100 -0.035 0.000 0.633 68 G HN 0.492 nan 8.290 nan 0.000 0.525 69 Q N 0.054 119.827 119.800 -0.044 0.000 2.535 69 Q HA 0.451 4.793 4.340 0.002 0.000 0.228 69 Q C 1.570 177.536 176.000 -0.058 0.000 1.062 69 Q CA 0.852 56.630 55.803 -0.042 0.000 0.967 69 Q CB 0.433 29.147 28.738 -0.040 0.000 1.273 69 Q HN 0.492 nan 8.270 nan 0.000 0.554 70 T N -2.491 112.032 114.554 -0.052 0.000 3.176 70 T HA 0.059 4.411 4.350 0.002 0.000 0.263 70 T C 0.356 174.987 174.700 -0.115 0.000 1.021 70 T CA -0.370 61.682 62.100 -0.081 0.000 0.905 70 T CB -0.122 68.717 68.868 -0.047 0.000 1.057 70 T HN 0.587 nan 8.240 nan 0.000 0.558 71 N N 0.627 119.279 118.700 -0.079 0.000 2.376 71 N HA 0.174 4.915 4.740 0.002 0.000 0.249 71 N C -0.538 174.874 175.510 -0.163 0.000 1.140 71 N CA -0.465 52.584 53.050 -0.002 0.000 0.870 71 N CB -0.723 37.857 38.487 0.156 0.000 1.124 71 N HN 0.294 nan 8.380 nan 0.000 0.505 72 c N 0.526 118.861 118.600 -0.440 0.000 2.397 72 c HA 0.627 5.199 4.570 0.002 0.000 0.343 72 c C -0.826 172.764 174.090 -0.834 0.000 1.188 72 c CA -0.502 55.580 56.329 -0.413 0.000 1.992 72 c CB -0.155 42.225 42.510 -0.217 0.000 2.358 72 c HN 0.418 nan 8.230 nan 0.000 0.518 73 Y N 0.617 120.842 120.300 -0.124 0.000 2.433 73 Y HA 0.485 5.036 4.550 0.002 0.000 0.337 73 Y C -0.110 175.676 175.900 -0.190 0.000 1.026 73 Y CA -0.490 57.524 58.100 -0.144 0.000 1.037 73 Y CB 1.158 39.543 38.460 -0.125 0.000 1.245 73 Y HN 0.630 nan 8.280 nan 0.000 0.443 74 Q N 2.096 121.830 119.800 -0.109 0.000 2.256 74 Q HA 0.522 4.863 4.340 0.002 0.000 0.257 74 Q C -0.509 175.357 176.000 -0.223 0.000 0.936 74 Q CA -0.849 54.859 55.803 -0.157 0.000 0.903 74 Q CB 1.259 29.889 28.738 -0.180 0.000 1.263 74 Q HN 0.799 nan 8.270 nan 0.000 0.440 75 S N 2.991 118.624 115.700 -0.111 0.000 2.549 75 S HA 0.052 4.523 4.470 0.002 0.000 0.283 75 S C 0.321 174.898 174.600 -0.037 0.000 1.320 75 S CA -0.316 57.843 58.200 -0.067 0.000 1.058 75 S CB 0.360 63.599 63.200 0.065 0.000 0.882 75 S HN 0.675 nan 8.310 nan 0.000 0.498 76 Y N 2.288 122.644 120.300 0.093 0.000 2.242 76 Y HA 0.052 4.603 4.550 0.001 0.000 0.291 76 Y C 1.703 177.723 175.900 0.199 0.000 1.137 76 Y CA 0.669 58.813 58.100 0.072 0.000 1.181 76 Y CB -0.465 38.023 38.460 0.047 0.000 0.989 76 Y HN 0.574 nan 8.280 nan 0.000 0.527 77 S N -0.306 115.600 115.700 0.343 0.000 2.617 77 S HA 0.319 4.790 4.470 0.002 0.000 0.283 77 S C 0.259 174.953 174.600 0.156 0.000 1.189 77 S CA -0.706 57.644 58.200 0.249 0.000 1.036 77 S CB 1.079 64.368 63.200 0.149 0.000 1.014 77 S HN 0.317 nan 8.310 nan 0.000 0.522 78 T N 0.356 114.857 114.554 -0.087 0.000 2.899 78 T HA 0.584 4.936 4.350 0.002 0.000 0.295 78 T C -0.201 174.458 174.700 -0.068 0.000 1.033 78 T CA -0.476 61.458 62.100 -0.276 0.000 1.084 78 T CB 0.061 68.729 68.868 -0.334 0.000 0.979 78 T HN 0.480 nan 8.240 nan 0.000 0.532 79 M N 1.703 121.277 119.600 -0.044 0.000 2.518 79 M HA 0.370 4.851 4.480 0.002 0.000 0.300 79 M C 0.124 176.440 176.300 0.026 0.000 1.175 79 M CA -0.906 54.406 55.300 0.019 0.000 0.890 79 M CB 2.602 35.236 32.600 0.057 0.000 1.710 79 M HN 0.764 nan 8.290 nan 0.000 0.453 80 S N 3.441 119.175 115.700 0.057 0.000 2.488 80 S HA 0.542 5.013 4.470 0.002 0.000 0.278 80 S C -0.605 174.050 174.600 0.093 0.000 1.259 80 S CA -0.504 57.755 58.200 0.098 0.000 1.061 80 S CB -0.319 62.965 63.200 0.140 0.000 0.910 80 S HN 0.559 nan 8.310 nan 0.000 0.491 81 I N 1.699 122.314 120.570 0.074 0.000 3.074 81 I HA 0.721 4.893 4.170 0.002 0.000 0.310 81 I C -1.002 175.130 176.117 0.025 0.000 1.153 81 I CA -0.807 60.462 61.300 -0.051 0.000 0.993 81 I CB 2.469 40.448 38.000 -0.036 0.000 1.237 81 I HN 0.351 nan 8.210 nan 0.000 0.443 82 T N 1.744 116.288 114.554 -0.017 0.000 2.881 82 T HA 0.367 4.719 4.350 0.002 0.000 0.291 82 T C -1.192 173.554 174.700 0.076 0.000 0.990 82 T CA -0.467 61.691 62.100 0.098 0.000 0.976 82 T CB 1.207 70.194 68.868 0.199 0.000 0.970 82 T HN 0.518 nan 8.240 nan 0.000 0.438 83 D N 1.822 122.254 120.400 0.053 0.000 2.210 83 D HA 0.389 5.031 4.640 0.002 0.000 0.249 83 D C -0.445 175.910 176.300 0.091 0.000 1.078 83 D CA -0.174 53.841 54.000 0.025 0.000 0.875 83 D CB 1.402 42.215 40.800 0.022 0.000 1.175 83 D HN 0.475 nan 8.370 nan 0.000 0.440 84 c N 2.415 121.055 118.600 0.068 0.000 2.345 84 c HA 0.549 5.121 4.570 0.002 0.000 0.323 84 c C 0.371 174.576 174.090 0.191 0.000 1.276 84 c CA -0.798 55.601 56.329 0.117 0.000 1.543 84 c CB 0.596 43.091 42.510 -0.025 0.000 2.211 84 c HN 0.529 nan 8.230 nan 0.000 0.493 85 R N 2.408 123.087 120.500 0.298 0.000 2.502 85 R HA 0.290 4.631 4.340 0.002 0.000 0.298 85 R C -0.352 176.073 176.300 0.207 0.000 1.018 85 R CA -0.250 55.995 56.100 0.242 0.000 0.899 85 R CB 1.020 31.394 30.300 0.124 0.000 1.181 85 R HN 0.935 nan 8.270 nan 0.000 0.444 86 E N 2.891 123.135 120.200 0.073 0.000 2.529 86 E HA -0.046 4.305 4.350 0.002 0.000 0.259 86 E C -0.333 176.165 176.600 -0.169 0.000 0.966 86 E CA 0.255 56.444 56.400 -0.352 0.000 0.937 86 E CB 0.707 30.201 29.700 -0.344 0.000 0.923 86 E HN 0.616 nan 8.360 nan 0.000 0.468 87 T N 1.423 115.862 114.554 -0.192 0.000 2.860 87 T HA 0.210 4.562 4.350 0.002 0.000 0.299 87 T C 1.340 175.995 174.700 -0.075 0.000 1.045 87 T CA -0.361 61.688 62.100 -0.086 0.000 1.071 87 T CB 1.459 70.289 68.868 -0.064 0.000 0.985 87 T HN 0.541 nan 8.240 nan 0.000 0.537 88 G N 0.452 109.228 108.800 -0.040 0.000 2.448 88 G HA2 -0.147 3.814 3.960 0.002 0.000 0.219 88 G HA3 -0.147 3.814 3.960 0.002 0.000 0.219 88 G C 1.416 176.297 174.900 -0.032 0.000 1.127 88 G CA 0.719 45.801 45.100 -0.030 0.000 0.766 88 G HN 1.015 nan 8.290 nan 0.000 0.552 89 S N -0.756 114.923 115.700 -0.035 0.000 2.572 89 S HA 0.365 4.836 4.470 0.002 0.000 0.228 89 S C 0.835 175.411 174.600 -0.040 0.000 0.963 89 S CA 0.233 58.415 58.200 -0.030 0.000 0.939 89 S CB 0.292 63.479 63.200 -0.021 0.000 0.804 89 S HN 0.178 nan 8.310 nan 0.000 0.480 90 S N 2.538 118.197 115.700 -0.067 0.000 2.516 90 S HA 0.260 4.731 4.470 0.002 0.000 0.282 90 S C -0.525 174.050 174.600 -0.042 0.000 1.286 90 S CA -0.168 57.980 58.200 -0.086 0.000 1.066 90 S CB -0.036 63.053 63.200 -0.184 0.000 0.884 90 S HN 0.326 nan 8.310 nan 0.000 0.491 91 K N 4.796 125.185 120.400 -0.017 0.000 2.559 91 K HA 0.111 4.433 4.320 0.002 0.000 0.249 91 K C -0.871 175.758 176.600 0.049 0.000 0.958 91 K CA -0.537 55.762 56.287 0.020 0.000 0.901 91 K CB 1.132 33.635 32.500 0.004 0.000 1.124 91 K HN 0.780 nan 8.250 nan 0.000 0.437 92 Y N 5.483 125.767 120.300 -0.027 0.000 2.805 92 Y HA -0.052 4.499 4.550 0.002 0.000 0.337 92 Y C -0.888 175.008 175.900 -0.007 0.000 1.252 92 Y CA -0.587 57.506 58.100 -0.012 0.000 1.515 92 Y CB 0.647 39.103 38.460 -0.006 0.000 1.305 92 Y HN 0.482 nan 8.280 nan 0.000 0.600 93 P HA -0.014 nan 4.420 nan 0.000 0.245 93 P C -0.745 176.402 177.300 -0.257 0.000 1.212 93 P CA 0.539 63.094 63.100 -0.909 0.000 0.774 93 P CB 0.099 31.292 31.700 -0.845 0.000 0.999 94 N N 0.461 119.079 118.700 -0.137 0.000 2.971 94 N HA 0.068 4.809 4.740 0.002 0.000 0.294 94 N C -0.330 175.175 175.510 -0.008 0.000 1.210 94 N CA 0.051 53.068 53.050 -0.054 0.000 1.157 94 N CB -0.861 37.597 38.487 -0.048 0.000 1.450 94 N HN 0.149 nan 8.380 nan 0.000 0.527 95 c N 1.516 120.142 118.600 0.043 0.000 2.629 95 c HA 0.571 5.142 4.570 0.002 0.000 0.410 95 c C 1.048 175.144 174.090 0.010 0.000 1.339 95 c CA -0.893 55.464 56.329 0.047 0.000 1.810 95 c CB -1.484 41.162 42.510 0.228 0.000 2.549 95 c HN 0.603 nan 8.230 nan 0.000 0.589 96 A N 3.791 126.496 122.820 -0.191 0.000 2.355 96 A HA 0.868 5.190 4.320 0.002 0.000 0.317 96 A C -1.334 176.021 177.584 -0.382 0.000 1.094 96 A CA -0.363 51.597 52.037 -0.129 0.000 0.764 96 A CB 0.764 19.719 19.000 -0.075 0.000 1.230 96 A HN 0.799 nan 8.150 nan 0.000 0.448 97 Y N 0.293 120.613 120.300 0.032 0.000 2.553 97 Y HA 0.517 5.068 4.550 0.003 0.000 0.347 97 Y C 0.149 176.076 175.900 0.046 0.000 1.019 97 Y CA -0.710 57.415 58.100 0.041 0.000 1.032 97 Y CB 2.253 40.744 38.460 0.052 0.000 1.284 97 Y HN 0.703 nan 8.280 nan 0.000 0.466 98 K N 1.199 121.720 120.400 0.201 0.000 2.201 98 K HA 0.465 4.786 4.320 0.002 0.000 0.278 98 K C -0.971 175.730 176.600 0.168 0.000 1.027 98 K CA -0.256 56.117 56.287 0.144 0.000 0.909 98 K CB 0.772 33.329 32.500 0.095 0.000 1.062 98 K HN 0.713 nan 8.250 nan 0.000 0.465 99 T N 3.060 117.701 114.554 0.145 0.000 2.767 99 T HA 0.259 4.610 4.350 0.002 0.000 0.284 99 T C -0.935 173.823 174.700 0.097 0.000 0.973 99 T CA -0.326 61.864 62.100 0.150 0.000 0.996 99 T CB 1.267 70.235 68.868 0.168 0.000 0.927 99 T HN 0.535 nan 8.240 nan 0.000 0.456 100 T N 4.562 119.168 114.554 0.088 0.000 2.965 100 T HA 0.289 4.641 4.350 0.002 0.000 0.306 100 T C -0.402 174.323 174.700 0.042 0.000 0.991 100 T CA -0.769 61.364 62.100 0.054 0.000 1.001 100 T CB 1.443 70.343 68.868 0.052 0.000 0.984 100 T HN 0.337 nan 8.240 nan 0.000 0.446 101 Q N 1.813 121.623 119.800 0.018 0.000 2.340 101 Q HA 0.745 5.086 4.340 0.002 0.000 0.249 101 Q C -0.412 175.598 176.000 0.017 0.000 0.957 101 Q CA -0.107 55.702 55.803 0.011 0.000 0.882 101 Q CB 1.671 30.393 28.738 -0.028 0.000 1.235 101 Q HN 0.924 nan 8.270 nan 0.000 0.439 102 A N 3.298 126.134 122.820 0.026 0.000 2.599 102 A HA 0.572 4.894 4.320 0.002 0.000 0.290 102 A C -1.304 176.291 177.584 0.018 0.000 1.101 102 A CA -0.776 51.272 52.037 0.019 0.000 0.674 102 A CB 1.363 20.376 19.000 0.022 0.000 1.277 102 A HN 0.736 nan 8.150 nan 0.000 0.419 103 N N 1.260 119.960 118.700 -0.000 0.000 2.569 103 N HA 0.433 5.174 4.740 0.002 0.000 0.254 103 N C -1.323 174.150 175.510 -0.061 0.000 1.004 103 N CA -0.190 52.847 53.050 -0.021 0.000 0.904 103 N CB 1.509 39.981 38.487 -0.025 0.000 1.165 103 N HN 0.573 nan 8.380 nan 0.000 0.513 104 K N 0.470 120.830 120.400 -0.068 0.000 2.509 104 K HA 0.399 4.720 4.320 0.002 0.000 0.266 104 K C -0.786 175.733 176.600 -0.135 0.000 0.987 104 K CA -0.808 55.418 56.287 -0.102 0.000 0.868 104 K CB 2.046 34.552 32.500 0.010 0.000 1.421 104 K HN 0.360 nan 8.250 nan 0.000 0.444 105 H N 1.716 120.807 119.070 0.035 0.000 2.683 105 H HA 0.174 4.731 4.556 0.002 0.000 0.339 105 H C 0.166 175.495 175.328 0.002 0.000 1.081 105 H CA 0.042 56.099 56.048 0.015 0.000 1.432 105 H CB 0.466 30.225 29.762 -0.004 0.000 1.462 105 H HN 0.493 nan 8.280 nan 0.000 0.557 106 I N 0.410 121.035 120.570 0.093 0.000 2.566 106 I HA 0.495 4.667 4.170 0.002 0.000 0.303 106 I C -0.404 175.612 176.117 -0.170 0.000 0.983 106 I CA -0.858 60.425 61.300 -0.029 0.000 1.235 106 I CB 1.333 39.366 38.000 0.054 0.000 1.386 106 I HN 0.323 nan 8.210 nan 0.000 0.494 107 I N 5.936 126.266 120.570 -0.399 0.000 2.410 107 I HA 0.452 4.624 4.170 0.002 0.000 0.286 107 I C -0.395 175.397 176.117 -0.542 0.000 1.009 107 I CA -0.884 60.200 61.300 -0.361 0.000 1.111 107 I CB 1.843 39.682 38.000 -0.268 0.000 1.262 107 I HN 0.561 nan 8.210 nan 0.000 0.443 108 V N 2.709 122.425 119.914 -0.329 0.000 2.864 108 V HA 0.956 5.077 4.120 0.002 0.000 0.314 108 V C -0.130 175.893 176.094 -0.118 0.000 1.073 108 V CA -0.677 61.448 62.300 -0.292 0.000 0.956 108 V CB 1.768 33.441 31.823 -0.250 0.000 1.023 108 V HN 0.735 nan 8.190 nan 0.000 0.435 109 A N 1.882 124.673 122.820 -0.047 0.000 2.312 109 A HA 0.811 5.132 4.320 0.002 0.000 0.326 109 A C -0.189 177.334 177.584 -0.101 0.000 1.172 109 A CA -0.379 51.669 52.037 0.018 0.000 0.821 109 A CB 0.754 19.828 19.000 0.123 0.000 1.166 109 A HN 1.181 nan 8.150 nan 0.000 0.493 110 c N 1.121 119.624 118.600 -0.163 0.000 2.561 110 c HA 0.861 5.432 4.570 0.002 0.000 0.319 110 c C 0.065 173.850 174.090 -0.509 0.000 1.198 110 c CA -0.504 55.508 56.329 -0.529 0.000 1.665 110 c CB 1.052 42.921 42.510 -1.068 0.000 2.258 110 c HN 0.960 nan 8.230 nan 0.000 0.493 111 E N 0.042 119.995 120.200 -0.411 0.000 2.430 111 E HA 0.614 4.965 4.350 0.002 0.000 0.279 111 E C -0.229 176.395 176.600 0.040 0.000 1.003 111 E CA -0.286 56.083 56.400 -0.051 0.000 0.801 111 E CB 2.306 32.009 29.700 0.005 0.000 1.313 111 E HN 1.274 nan 8.360 nan 0.000 0.459 112 G N 1.424 110.326 108.800 0.170 0.000 2.685 112 G HA2 -0.171 3.790 3.960 0.002 0.000 0.387 112 G HA3 -0.171 3.790 3.960 0.002 0.000 0.387 112 G C -0.979 174.016 174.900 0.158 0.000 1.324 112 G CA -0.270 44.904 45.100 0.123 0.000 0.878 112 G HN 0.557 nan 8.290 nan 0.000 0.527 113 N N 1.049 119.801 118.700 0.087 0.000 2.558 113 N HA 0.604 5.346 4.740 0.002 0.000 0.285 113 N C -1.503 174.033 175.510 0.044 0.000 1.112 113 N CA -0.804 52.286 53.050 0.066 0.000 0.857 113 N CB 1.273 39.782 38.487 0.038 0.000 1.376 113 N HN 0.741 nan 8.380 nan 0.000 0.526 114 P HA 0.087 nan 4.420 nan 0.000 0.269 114 P C -1.044 176.315 177.300 0.099 0.000 1.215 114 P CA -0.110 63.024 63.100 0.057 0.000 0.780 114 P CB 0.504 32.223 31.700 0.032 0.000 0.898 115 Y N 2.440 122.707 120.300 -0.054 0.000 2.539 115 Y HA 0.342 4.894 4.550 0.002 0.000 0.352 115 Y C 0.163 176.001 175.900 -0.103 0.000 1.004 115 Y CA -0.370 57.685 58.100 -0.074 0.000 1.278 115 Y CB -0.120 38.284 38.460 -0.092 0.000 1.136 115 Y HN 0.254 nan 8.280 nan 0.000 0.528 116 V N 4.154 123.913 119.914 -0.258 0.000 3.130 116 V HA 0.747 4.868 4.120 0.002 0.000 0.310 116 V C -2.979 172.871 176.094 -0.406 0.000 1.158 116 V CA -3.304 58.830 62.300 -0.277 0.000 1.029 116 V CB 2.011 33.746 31.823 -0.145 0.000 1.057 116 V HN 0.479 nan 8.190 nan 0.000 0.436 117 P HA 0.319 nan 4.420 nan 0.000 0.271 117 P C 0.420 177.339 177.300 -0.635 0.000 1.216 117 P CA 0.265 62.916 63.100 -0.750 0.000 0.771 117 P CB 1.092 31.992 31.700 -1.333 0.000 0.864 118 V N -0.397 119.321 119.914 -0.327 0.000 3.451 118 V HA 0.379 4.500 4.120 0.002 0.000 0.288 118 V C -0.059 176.223 176.094 0.314 0.000 1.502 118 V CA 0.287 62.603 62.300 0.027 0.000 1.026 118 V CB -0.745 31.091 31.823 0.022 0.000 0.840 118 V HN 0.588 nan 8.190 nan 0.000 0.437 119 H N -0.215 118.957 119.070 0.169 0.000 3.029 119 H HA 0.580 5.138 4.556 0.003 0.000 0.358 119 H C -2.002 173.452 175.328 0.210 0.000 1.129 119 H CA -0.930 55.261 56.048 0.240 0.000 1.230 119 H CB 1.881 31.695 29.762 0.085 0.000 1.827 119 H HN 0.150 nan 8.280 nan 0.000 0.530 120 F N 4.634 124.236 119.950 -0.580 0.000 2.371 120 F HA 0.223 4.751 4.527 0.001 0.000 0.363 120 F C 0.442 175.680 175.800 -0.936 0.000 1.122 120 F CA -0.144 57.440 58.000 -0.694 0.000 1.129 120 F CB 0.948 39.299 39.000 -1.082 0.000 1.173 120 F HN 0.787 nan 8.300 nan 0.000 0.489 121 D N 3.568 123.420 120.400 -0.913 0.000 2.259 121 D HA 0.364 5.005 4.640 0.002 0.000 0.216 121 D C -0.240 175.925 176.300 -0.225 0.000 0.961 121 D CA 1.126 54.873 54.000 -0.422 0.000 0.878 121 D CB 0.486 41.189 40.800 -0.163 0.000 1.009 121 D HN 0.587 nan 8.370 nan 0.000 0.490 122 A N -1.125 121.451 122.820 -0.406 0.000 2.544 122 A HA 0.558 4.879 4.320 0.002 0.000 0.291 122 A C -1.336 176.181 177.584 -0.113 0.000 1.055 122 A CA -0.297 51.679 52.037 -0.102 0.000 0.651 122 A CB 0.707 19.667 19.000 -0.066 0.000 1.296 122 A HN 0.144 nan 8.150 nan 0.000 0.431 123 S N -0.412 115.348 115.700 0.100 0.000 2.536 123 S HA 0.900 5.371 4.470 0.002 0.000 0.298 123 S C -0.160 174.485 174.600 0.075 0.000 1.083 123 S CA 0.038 58.306 58.200 0.114 0.000 0.995 123 S CB 1.166 64.489 63.200 0.204 0.000 1.058 123 S HN 2.300 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.965 119.914 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 0.091 0.000 1.235 124 V CB 0.000 31.860 31.823 0.062 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556