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 3ev0_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 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.977 122.190 120.200 0.022 0.000 3.557 2 E HA -0.151 4.199 4.350 0.000 0.000 0.264 2 E C 0.160 176.781 176.600 0.035 0.000 0.847 2 E CA 0.879 57.296 56.400 0.028 0.000 0.966 2 E CB 0.459 30.176 29.700 0.027 0.000 0.905 2 E HN 0.383 nan 8.360 nan 0.000 0.567 3 T N 1.515 116.093 114.554 0.039 0.000 2.813 3 T HA 0.362 4.712 4.350 0.000 0.000 0.297 3 T C 1.273 176.008 174.700 0.059 0.000 1.036 3 T CA -0.277 61.849 62.100 0.043 0.000 1.044 3 T CB 1.574 70.466 68.868 0.040 0.000 0.993 3 T HN 0.502 nan 8.240 nan 0.000 0.535 4 A N 1.244 124.100 122.820 0.061 0.000 1.933 4 A HA 0.183 4.503 4.320 0.000 0.000 0.218 4 A C 2.636 180.291 177.584 0.117 0.000 1.175 4 A CA 1.740 53.828 52.037 0.085 0.000 0.628 4 A CB -1.495 17.545 19.000 0.066 0.000 0.814 4 A HN 1.238 nan 8.150 nan 0.000 0.444 5 A N -0.255 122.615 122.820 0.083 0.000 1.930 5 A HA 0.228 4.548 4.320 0.000 0.000 0.217 5 A C 2.468 180.143 177.584 0.152 0.000 1.175 5 A CA 1.842 53.935 52.037 0.093 0.000 0.627 5 A CB -0.880 18.142 19.000 0.036 0.000 0.815 5 A HN 0.992 nan 8.150 nan 0.000 0.443 6 A N -0.163 122.722 122.820 0.109 0.000 1.930 6 A HA -0.129 4.191 4.320 0.000 0.000 0.217 6 A C 2.117 179.763 177.584 0.103 0.000 1.175 6 A CA 1.886 53.981 52.037 0.096 0.000 0.627 6 A CB -0.415 18.622 19.000 0.062 0.000 0.815 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 K N -1.415 119.050 120.400 0.108 0.000 2.097 7 K HA -0.156 4.164 4.320 0.000 0.000 0.206 7 K C 1.782 178.444 176.600 0.104 0.000 1.049 7 K CA 1.588 57.925 56.287 0.084 0.000 0.933 7 K CB -0.333 32.221 32.500 0.089 0.000 0.717 7 K HN 0.408 nan 8.250 nan 0.000 0.442 8 F N 2.225 122.219 119.950 0.073 0.000 2.102 8 F HA -0.174 4.353 4.527 0.000 0.000 0.298 8 F C 1.841 177.704 175.800 0.105 0.000 1.105 8 F CA 1.744 59.833 58.000 0.147 0.000 1.239 8 F CB -0.020 39.060 39.000 0.135 0.000 0.991 8 F HN 0.128 nan 8.300 nan 0.000 0.474 9 E N -0.017 120.316 120.200 0.222 0.000 2.051 9 E HA -0.280 4.070 4.350 0.000 0.000 0.192 9 E C 2.348 178.937 176.600 -0.019 0.000 0.991 9 E CA 1.345 57.812 56.400 0.112 0.000 0.799 9 E CB -0.346 29.443 29.700 0.148 0.000 0.748 9 E HN 0.412 nan 8.360 nan 0.000 0.449 10 R N 1.023 121.509 120.500 -0.024 0.000 2.073 10 R HA -0.179 4.161 4.340 0.000 0.000 0.234 10 R C 2.167 178.389 176.300 -0.130 0.000 1.134 10 R CA 1.660 57.731 56.100 -0.047 0.000 0.952 10 R CB 0.034 30.314 30.300 -0.034 0.000 0.850 10 R HN 0.196 nan 8.270 nan 0.000 0.433 11 Q N -1.450 118.160 119.800 -0.317 0.000 2.187 11 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 11 Q C 0.972 176.283 176.000 -1.148 0.000 0.957 11 Q CA 0.892 56.282 55.803 -0.688 0.000 0.857 11 Q CB 0.391 28.610 28.738 -0.864 0.000 0.929 11 Q HN 0.613 nan 8.270 nan 0.000 0.453 12 H N -2.037 116.680 119.070 -0.588 0.000 3.360 12 H HA 0.256 4.812 4.556 0.000 0.000 0.262 12 H C 0.069 175.186 175.328 -0.352 0.000 1.149 12 H CA -0.037 55.572 56.048 -0.733 0.000 1.181 12 H CB 0.915 30.020 29.762 -1.095 0.000 1.564 12 H HN 0.095 nan 8.280 nan 0.000 0.565 13 M N 1.438 120.995 119.600 -0.072 0.000 2.238 13 M HA 0.224 4.704 4.480 0.000 0.000 0.350 13 M C -0.644 175.726 176.300 0.116 0.000 1.138 13 M CA -0.196 55.133 55.300 0.049 0.000 1.040 13 M CB 1.524 34.169 32.600 0.076 0.000 1.639 13 M HN 0.031 nan 8.290 nan 0.000 0.451 14 D N 0.819 121.282 120.400 0.104 0.000 2.668 14 D HA 0.283 4.923 4.640 0.000 0.000 0.247 14 D C -0.120 176.286 176.300 0.176 0.000 1.268 14 D CA -0.006 54.068 54.000 0.123 0.000 0.842 14 D CB 0.822 41.704 40.800 0.137 0.000 1.399 14 D HN 0.419 nan 8.370 nan 0.000 0.530 15 S N -0.229 115.542 115.700 0.119 0.000 2.603 15 S HA -0.019 4.451 4.470 0.000 0.000 0.220 15 S C 1.802 176.453 174.600 0.085 0.000 0.967 15 S CA 0.010 58.276 58.200 0.109 0.000 0.920 15 S CB 0.262 63.510 63.200 0.080 0.000 0.773 15 S HN 0.376 nan 8.310 nan 0.000 0.529 16 S N 1.720 117.467 115.700 0.079 0.000 2.355 16 S HA -0.045 4.425 4.470 0.000 0.000 0.222 16 S C 1.403 176.016 174.600 0.022 0.000 1.031 16 S CA 1.122 59.348 58.200 0.043 0.000 0.993 16 S CB -0.265 62.955 63.200 0.032 0.000 0.859 16 S HN 0.792 nan 8.310 nan 0.000 0.453 17 T N -0.020 114.547 114.554 0.022 0.000 2.929 17 T HA 0.468 4.818 4.350 0.000 0.000 0.284 17 T C 1.040 175.640 174.700 -0.166 0.000 1.014 17 T CA -0.191 61.848 62.100 -0.102 0.000 1.051 17 T CB 1.733 70.473 68.868 -0.213 0.000 1.028 17 T HN 0.119 nan 8.240 nan 0.000 0.485 18 S N 0.760 116.341 115.700 -0.198 0.000 2.478 18 S HA 0.524 4.994 4.470 0.000 0.000 0.222 18 S C 0.830 175.255 174.600 -0.291 0.000 1.008 18 S CA 0.045 58.151 58.200 -0.156 0.000 0.928 18 S CB -0.430 62.711 63.200 -0.097 0.000 0.781 18 S HN 1.430 nan 8.310 nan 0.000 0.518 19 A N 0.338 122.834 122.820 -0.540 0.000 2.467 19 A HA 0.779 5.099 4.320 0.000 0.000 0.301 19 A C -0.929 176.202 177.584 -0.755 0.000 1.126 19 A CA -0.508 51.160 52.037 -0.616 0.000 0.632 19 A CB -0.124 18.716 19.000 -0.267 0.000 1.331 19 A HN 1.018 nan 8.150 nan 0.000 0.482 20 A N 1.052 123.546 122.820 -0.543 0.000 2.541 20 A HA 0.468 4.788 4.320 0.000 0.000 0.293 20 A C 1.413 178.792 177.584 -0.342 0.000 1.307 20 A CA 0.623 52.324 52.037 -0.560 0.000 0.978 20 A CB -1.029 17.799 19.000 -0.287 0.000 1.111 20 A HN 1.995 nan 8.150 nan 0.000 0.535 21 S N 2.342 117.840 115.700 -0.338 0.000 2.353 21 S HA -0.072 4.398 4.470 0.000 0.000 0.222 21 S C 1.073 175.634 174.600 -0.065 0.000 1.035 21 S CA 1.169 59.279 58.200 -0.150 0.000 1.025 21 S CB -0.597 62.552 63.200 -0.085 0.000 0.902 21 S HN 1.488 nan 8.310 nan 0.000 0.440 22 S N 0.262 115.960 115.700 -0.004 0.000 2.704 22 S HA 0.610 5.080 4.470 0.000 0.000 0.296 22 S C 0.716 175.354 174.600 0.063 0.000 1.138 22 S CA -0.190 58.028 58.200 0.029 0.000 0.875 22 S CB 1.546 64.771 63.200 0.042 0.000 1.151 22 S HN 0.471 nan 8.310 nan 0.000 0.500 23 S N 0.042 115.772 115.700 0.051 0.000 2.515 23 S HA -0.016 4.454 4.470 0.000 0.000 0.231 23 S C 0.889 175.540 174.600 0.085 0.000 0.987 23 S CA 1.035 59.273 58.200 0.063 0.000 0.936 23 S CB -0.757 62.468 63.200 0.042 0.000 0.766 23 S HN 0.727 nan 8.310 nan 0.000 0.528 24 N N -0.018 118.730 118.700 0.081 0.000 2.235 24 N HA 0.215 4.955 4.740 0.000 0.000 0.209 24 N C 0.680 176.229 175.510 0.065 0.000 1.122 24 N CA -0.429 52.661 53.050 0.066 0.000 0.845 24 N CB -0.303 38.205 38.487 0.034 0.000 1.004 24 N HN 0.485 nan 8.380 nan 0.000 0.499 25 Y N 0.050 120.337 120.300 -0.022 0.000 2.097 25 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 25 Y C 2.059 177.912 175.900 -0.078 0.000 1.152 25 Y CA 1.797 59.860 58.100 -0.061 0.000 1.136 25 Y CB -0.517 37.906 38.460 -0.062 0.000 0.975 25 Y HN 0.160 nan 8.280 nan 0.000 0.498 26 c N 1.002 119.616 118.600 0.025 0.000 2.429 26 c HA -0.182 4.388 4.570 0.000 0.000 0.277 26 c C 2.529 176.542 174.090 -0.129 0.000 1.262 26 c CA 1.275 57.557 56.329 -0.077 0.000 1.733 26 c CB -1.382 41.194 42.510 0.111 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.483 27 N N 0.744 119.458 118.700 0.022 0.000 2.104 27 N HA -0.151 4.589 4.740 0.000 0.000 0.190 27 N C 1.801 177.288 175.510 -0.038 0.000 1.024 27 N CA 1.442 54.540 53.050 0.080 0.000 0.853 27 N CB -0.475 38.063 38.487 0.086 0.000 1.008 27 N HN 0.683 nan 8.380 nan 0.000 0.424 28 Q N -0.413 119.310 119.800 -0.128 0.000 2.062 28 Q HA 0.090 4.430 4.340 0.000 0.000 0.196 28 Q C 2.026 177.871 176.000 -0.258 0.000 0.967 28 Q CA 0.773 56.474 55.803 -0.169 0.000 0.832 28 Q CB -0.018 28.614 28.738 -0.176 0.000 0.899 28 Q HN 0.261 nan 8.270 nan 0.000 0.442 29 M N 0.063 119.388 119.600 -0.459 0.000 2.117 29 M HA -0.110 4.370 4.480 0.000 0.000 0.262 29 M C 2.123 178.252 176.300 -0.283 0.000 1.065 29 M CA 1.338 56.298 55.300 -0.565 0.000 1.114 29 M CB -0.645 31.234 32.600 -1.202 0.000 1.361 29 M HN 0.308 nan 8.290 nan 0.000 0.408 30 M N -0.251 119.211 119.600 -0.229 0.000 2.202 30 M HA -0.195 4.285 4.480 0.000 0.000 0.262 30 M C 2.060 178.308 176.300 -0.087 0.000 1.063 30 M CA 1.511 56.707 55.300 -0.174 0.000 1.097 30 M CB -1.219 31.081 32.600 -0.499 0.000 1.382 30 M HN 0.293 nan 8.290 nan 0.000 0.413 31 K N -0.195 120.159 120.400 -0.076 0.000 2.076 31 K HA -0.032 4.288 4.320 0.000 0.000 0.204 31 K C 2.042 178.611 176.600 -0.052 0.000 1.051 31 K CA 1.270 57.536 56.287 -0.035 0.000 0.949 31 K CB 0.209 32.693 32.500 -0.026 0.000 0.726 31 K HN 0.127 nan 8.250 nan 0.000 0.443 32 S N 0.997 116.642 115.700 -0.091 0.000 2.383 32 S HA -0.054 4.417 4.470 0.000 0.000 0.229 32 S C 1.505 176.064 174.600 -0.068 0.000 1.030 32 S CA 0.994 59.140 58.200 -0.091 0.000 1.002 32 S CB -0.110 63.006 63.200 -0.140 0.000 0.829 32 S HN 0.276 nan 8.310 nan 0.000 0.467 33 R N 1.588 122.051 120.500 -0.061 0.000 2.335 33 R HA 0.242 4.582 4.340 0.000 0.000 0.223 33 R C -0.072 176.211 176.300 -0.029 0.000 0.940 33 R CA -0.125 55.957 56.100 -0.030 0.000 1.086 33 R CB -0.955 29.360 30.300 0.026 0.000 1.073 33 R HN 0.365 nan 8.270 nan 0.000 0.504 34 N N 0.763 119.449 118.700 -0.023 0.000 2.754 34 N HA -0.175 4.565 4.740 0.000 0.000 0.248 34 N C 0.166 175.673 175.510 -0.005 0.000 1.093 34 N CA 0.538 53.584 53.050 -0.008 0.000 0.699 34 N CB -1.336 37.148 38.487 -0.006 0.000 1.016 34 N HN 0.293 nan 8.380 nan 0.000 0.552 35 L N -0.359 120.856 121.223 -0.013 0.000 2.628 35 L HA 0.109 4.449 4.340 0.000 0.000 0.229 35 L C 1.537 178.439 176.870 0.054 0.000 1.137 35 L CA 0.947 55.776 54.840 -0.018 0.000 0.909 35 L CB 0.068 42.075 42.059 -0.086 0.000 1.137 35 L HN 0.229 nan 8.230 nan 0.000 0.470 36 T N -5.394 109.214 114.554 0.090 0.000 3.231 36 T HA 0.105 4.455 4.350 0.000 0.000 0.292 36 T C 1.210 176.043 174.700 0.222 0.000 1.001 36 T CA -0.424 61.785 62.100 0.182 0.000 0.920 36 T CB 0.521 69.496 68.868 0.178 0.000 1.140 36 T HN 0.077 nan 8.240 nan 0.000 0.525 37 K N 1.720 122.210 120.400 0.149 0.000 1.965 37 K HA -0.102 4.219 4.320 0.000 0.000 0.214 37 K C 1.179 177.903 176.600 0.206 0.000 1.042 37 K CA 1.908 58.284 56.287 0.148 0.000 0.950 37 K CB -0.119 32.426 32.500 0.074 0.000 0.733 37 K HN 0.110 nan 8.250 nan 0.000 0.441 38 D N 0.422 120.876 120.400 0.090 0.000 2.289 38 D HA -0.027 4.613 4.640 0.000 0.000 0.207 38 D C 0.417 176.583 176.300 -0.225 0.000 0.966 38 D CA 0.679 54.670 54.000 -0.015 0.000 0.868 38 D CB 0.256 41.039 40.800 -0.029 0.000 0.943 38 D HN 0.366 nan 8.370 nan 0.000 0.514 39 R N -1.823 118.599 120.500 -0.130 0.000 2.780 39 R HA 0.309 4.649 4.340 0.000 0.000 0.280 39 R C -1.575 174.777 176.300 0.087 0.000 1.016 39 R CA -0.773 55.167 56.100 -0.267 0.000 0.854 39 R CB 0.171 30.334 30.300 -0.227 0.000 1.293 39 R HN -0.161 nan 8.270 nan 0.000 0.483 40 c N 1.959 120.643 118.600 0.139 0.000 2.416 40 c HA 0.244 4.814 4.570 0.000 0.000 0.355 40 c C 0.528 174.726 174.090 0.180 0.000 1.211 40 c CA -0.268 56.191 56.329 0.217 0.000 1.699 40 c CB -0.704 41.884 42.510 0.129 0.000 2.310 40 c HN 0.637 nan 8.230 nan 0.000 0.539 41 K N 4.777 125.307 120.400 0.215 0.000 2.430 41 K HA 0.010 4.330 4.320 0.000 0.000 0.280 41 K C -1.456 175.283 176.600 0.232 0.000 1.063 41 K CA -0.687 55.688 56.287 0.148 0.000 1.071 41 K CB 0.619 33.158 32.500 0.065 0.000 0.899 41 K HN 0.360 nan 8.250 nan 0.000 0.473 42 P HA -0.223 nan 4.420 nan 0.000 0.214 42 P C -0.434 176.975 177.300 0.183 0.000 1.169 42 P CA 1.004 64.184 63.100 0.133 0.000 0.908 42 P CB 0.230 31.974 31.700 0.073 0.000 0.791 43 V N -1.851 118.135 119.914 0.119 0.000 2.925 43 V HA 0.552 4.672 4.120 0.000 0.000 0.311 43 V C -0.643 175.446 176.094 -0.008 0.000 1.104 43 V CA -0.607 61.742 62.300 0.083 0.000 0.954 43 V CB 2.066 33.929 31.823 0.065 0.000 1.022 43 V HN -0.017 nan 8.190 nan 0.000 0.427 44 N N 0.489 119.135 118.700 -0.089 0.000 2.446 44 N HA 0.599 5.339 4.740 0.000 0.000 0.272 44 N C -1.339 173.960 175.510 -0.352 0.000 1.127 44 N CA -0.264 52.630 53.050 -0.260 0.000 0.896 44 N CB 2.437 40.670 38.487 -0.423 0.000 1.658 44 N HN 0.680 nan 8.380 nan 0.000 0.483 45 T N 2.220 116.463 114.554 -0.519 0.000 2.829 45 T HA 0.547 4.897 4.350 0.000 0.000 0.280 45 T C -1.134 173.102 174.700 -0.773 0.000 0.999 45 T CA -0.175 61.567 62.100 -0.596 0.000 0.983 45 T CB 0.321 68.692 68.868 -0.828 0.000 0.968 45 T HN 0.248 nan 8.240 nan 0.000 0.446 46 F N 1.589 121.338 119.950 -0.335 0.000 2.469 46 F HA 0.573 5.100 4.527 0.000 0.000 0.332 46 F C -0.037 175.460 175.800 -0.505 0.000 1.103 46 F CA -0.996 56.792 58.000 -0.353 0.000 0.979 46 F CB 1.572 40.465 39.000 -0.178 0.000 1.137 46 F HN 0.176 nan 8.300 nan 0.000 0.463 47 V N 3.550 123.320 119.914 -0.240 0.000 2.370 47 V HA 0.227 4.347 4.120 0.000 0.000 0.283 47 V C -0.136 175.816 176.094 -0.237 0.000 1.023 47 V CA -0.826 61.349 62.300 -0.208 0.000 0.857 47 V CB 0.900 32.732 31.823 0.015 0.000 0.985 47 V HN 0.634 nan 8.190 nan 0.000 0.443 48 H N 3.963 123.072 119.070 0.065 0.000 2.553 48 H HA 0.490 5.046 4.556 0.000 0.000 0.222 48 H C -0.179 175.171 175.328 0.037 0.000 1.779 48 H CA -0.201 55.869 56.048 0.037 0.000 1.241 48 H CB 0.258 30.013 29.762 -0.012 0.000 1.647 48 H HN 0.619 nan 8.280 nan 0.000 0.523 49 E N 0.743 121.013 120.200 0.117 0.000 2.416 49 E HA 0.208 4.558 4.350 0.000 0.000 0.273 49 E C -0.035 176.617 176.600 0.088 0.000 0.935 49 E CA -0.777 55.680 56.400 0.094 0.000 0.784 49 E CB 2.102 31.852 29.700 0.084 0.000 1.301 49 E HN 0.357 nan 8.360 nan 0.000 0.454 50 S N 0.231 115.975 115.700 0.073 0.000 2.573 50 S HA 0.007 4.477 4.470 0.000 0.000 0.277 50 S C 1.215 175.860 174.600 0.076 0.000 1.346 50 S CA -0.474 57.766 58.200 0.067 0.000 1.034 50 S CB 0.552 63.783 63.200 0.051 0.000 0.879 50 S HN 0.549 nan 8.310 nan 0.000 0.528 51 L N 2.708 123.977 121.223 0.076 0.000 2.079 51 L HA 0.011 4.351 4.340 0.000 0.000 0.210 51 L C 2.564 179.473 176.870 0.064 0.000 1.081 51 L CA 2.382 57.274 54.840 0.087 0.000 0.752 51 L CB -1.506 40.601 42.059 0.081 0.000 0.896 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -0.832 122.017 122.820 0.048 0.000 1.908 52 A HA -0.230 4.090 4.320 0.000 0.000 0.218 52 A C 2.017 179.620 177.584 0.032 0.000 1.181 52 A CA 1.954 54.011 52.037 0.034 0.000 0.627 52 A CB -0.829 18.189 19.000 0.031 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.497 119.929 120.400 0.043 0.000 2.144 53 D HA -0.071 4.569 4.640 0.000 0.000 0.200 53 D C 2.046 178.372 176.300 0.044 0.000 0.978 53 D CA 1.279 55.306 54.000 0.044 0.000 0.833 53 D CB -0.241 40.590 40.800 0.052 0.000 0.961 53 D HN 0.236 nan 8.370 nan 0.000 0.470 54 V N 0.703 120.655 119.914 0.062 0.000 2.379 54 V HA -0.195 3.925 4.120 0.000 0.000 0.245 54 V C 2.382 178.476 176.094 -0.001 0.000 1.044 54 V CA 1.365 63.710 62.300 0.075 0.000 1.036 54 V CB -0.455 31.472 31.823 0.173 0.000 0.664 54 V HN 0.160 nan 8.190 nan 0.000 0.453 55 Q N -0.029 119.763 119.800 -0.013 0.000 2.170 55 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 55 Q C 2.317 178.265 176.000 -0.087 0.000 0.976 55 Q CA 1.517 57.275 55.803 -0.075 0.000 0.858 55 Q CB -0.370 28.343 28.738 -0.043 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.274 123.068 122.820 -0.043 0.000 2.067 56 A HA -0.094 4.226 4.320 0.000 0.000 0.219 56 A C 2.176 179.718 177.584 -0.070 0.000 1.158 56 A CA 0.822 52.837 52.037 -0.037 0.000 0.661 56 A CB -0.343 18.660 19.000 0.005 0.000 0.801 56 A HN 0.209 nan 8.150 nan 0.000 0.452 57 V N -0.959 118.902 119.914 -0.088 0.000 2.720 57 V HA -0.289 3.831 4.120 0.000 0.000 0.256 57 V C 2.278 178.242 176.094 -0.216 0.000 1.082 57 V CA 1.732 63.963 62.300 -0.114 0.000 1.101 57 V CB -1.154 30.623 31.823 -0.077 0.000 0.693 57 V HN 0.715 nan 8.190 nan 0.000 0.479 58 c N 0.728 119.133 118.600 -0.324 0.000 2.449 58 c HA -0.029 4.541 4.570 0.000 0.000 0.283 58 c C 2.508 176.203 174.090 -0.658 0.000 1.453 58 c CA 1.088 57.023 56.329 -0.656 0.000 1.779 58 c CB -1.468 40.732 42.510 -0.516 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.409 114.115 115.700 -0.294 0.000 2.593 59 S HA 0.211 4.681 4.470 0.000 0.000 0.236 59 S C 0.378 174.966 174.600 -0.021 0.000 0.991 59 S CA -0.385 57.736 58.200 -0.131 0.000 0.963 59 S CB 0.002 63.179 63.200 -0.039 0.000 0.865 59 S HN 0.700 nan 8.310 nan 0.000 0.488 60 Q N 1.398 121.150 119.800 -0.080 0.000 2.963 60 Q HA 0.373 4.713 4.340 0.000 0.000 0.196 60 Q C -0.337 175.595 176.000 -0.113 0.000 1.137 60 Q CA -0.854 54.827 55.803 -0.204 0.000 0.567 60 Q CB 0.250 28.661 28.738 -0.544 0.000 4.889 60 Q HN 0.263 nan 8.270 nan 0.000 0.337 61 K N 2.386 122.512 120.400 -0.458 0.000 2.363 61 K HA -0.003 4.317 4.320 0.000 0.000 0.289 61 K C -0.496 176.086 176.600 -0.030 0.000 1.063 61 K CA 0.132 56.348 56.287 -0.119 0.000 0.967 61 K CB -0.049 32.365 32.500 -0.144 0.000 0.987 61 K HN 0.397 nan 8.250 nan 0.000 0.473 62 N N 3.947 122.639 118.700 -0.013 0.000 2.452 62 N HA 0.072 4.812 4.740 0.000 0.000 0.266 62 N C -0.651 174.719 175.510 -0.233 0.000 1.175 62 N CA -0.449 52.429 53.050 -0.287 0.000 0.945 62 N CB 0.652 39.037 38.487 -0.170 0.000 1.063 62 N HN 0.346 nan 8.380 nan 0.000 0.472 63 V N 0.573 120.303 119.914 -0.307 0.000 3.130 63 V HA 0.804 4.924 4.120 0.000 0.000 0.310 63 V C -0.127 175.849 176.094 -0.195 0.000 1.158 63 V CA -1.226 60.959 62.300 -0.192 0.000 1.029 63 V CB 1.058 32.792 31.823 -0.148 0.000 1.057 63 V HN 0.660 nan 8.190 nan 0.000 0.436 64 A N 0.880 123.623 122.820 -0.129 0.000 2.440 64 A HA 0.552 4.872 4.320 0.000 0.000 0.251 64 A C 0.422 177.948 177.584 -0.098 0.000 1.089 64 A CA -0.086 51.888 52.037 -0.106 0.000 0.779 64 A CB -0.234 18.722 19.000 -0.073 0.000 1.022 64 A HN 1.170 nan 8.150 nan 0.000 0.492 65 c N 1.684 120.232 118.600 -0.087 0.000 2.595 65 c HA 0.208 4.778 4.570 0.000 0.000 0.384 65 c C 2.017 176.083 174.090 -0.040 0.000 1.289 65 c CA -0.481 55.812 56.329 -0.061 0.000 2.372 65 c CB 0.404 42.881 42.510 -0.055 0.000 2.593 65 c HN 1.041 nan 8.230 nan 0.000 0.639 66 K N 1.622 122.012 120.400 -0.016 0.000 2.211 66 K HA -0.153 4.167 4.320 0.000 0.000 0.204 66 K C 1.463 178.055 176.600 -0.013 0.000 1.047 66 K CA 1.641 57.924 56.287 -0.006 0.000 0.935 66 K CB -0.109 32.404 32.500 0.022 0.000 0.728 66 K HN 0.745 nan 8.250 nan 0.000 0.452 67 N N -0.516 118.168 118.700 -0.026 0.000 2.383 67 N HA -0.006 4.734 4.740 0.000 0.000 0.192 67 N C 0.949 176.438 175.510 -0.035 0.000 1.141 67 N CA 1.002 54.032 53.050 -0.034 0.000 0.851 67 N CB 0.751 39.206 38.487 -0.054 0.000 0.976 67 N HN 0.238 nan 8.380 nan 0.000 0.465 68 G N -0.469 108.310 108.800 -0.036 0.000 2.213 68 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 68 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 68 G C -0.134 174.742 174.900 -0.041 0.000 0.991 68 G CA 0.058 45.136 45.100 -0.036 0.000 0.629 68 G HN 0.487 nan 8.290 nan 0.000 0.517 69 Q N 0.341 120.113 119.800 -0.047 0.000 2.454 69 Q HA 0.448 4.788 4.340 0.000 0.000 0.247 69 Q C 1.510 177.474 176.000 -0.059 0.000 1.028 69 Q CA 0.853 56.628 55.803 -0.046 0.000 0.910 69 Q CB 0.538 29.248 28.738 -0.047 0.000 1.276 69 Q HN 0.487 nan 8.270 nan 0.000 0.489 70 T N -2.611 111.910 114.554 -0.055 0.000 3.134 70 T HA 0.043 4.393 4.350 0.000 0.000 0.260 70 T C 0.416 175.042 174.700 -0.124 0.000 1.027 70 T CA -0.388 61.661 62.100 -0.086 0.000 0.913 70 T CB -0.101 68.729 68.868 -0.063 0.000 1.046 70 T HN 0.610 nan 8.240 nan 0.000 0.553 71 N N 0.730 119.382 118.700 -0.079 0.000 2.455 71 N HA 0.152 4.892 4.740 0.000 0.000 0.258 71 N C -0.516 174.910 175.510 -0.140 0.000 1.158 71 N CA -0.439 52.596 53.050 -0.024 0.000 0.893 71 N CB -0.684 37.890 38.487 0.145 0.000 1.173 71 N HN 0.274 nan 8.380 nan 0.000 0.503 72 c N 0.634 119.014 118.600 -0.367 0.000 2.397 72 c HA 0.597 5.167 4.570 0.000 0.000 0.343 72 c C -0.725 172.956 174.090 -0.680 0.000 1.188 72 c CA -0.413 55.726 56.329 -0.317 0.000 1.992 72 c CB -0.126 42.275 42.510 -0.181 0.000 2.358 72 c HN 0.432 nan 8.230 nan 0.000 0.518 73 Y N 0.815 121.042 120.300 -0.121 0.000 2.457 73 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 73 Y C -0.056 175.741 175.900 -0.171 0.000 0.994 73 Y CA -0.498 57.520 58.100 -0.137 0.000 1.031 73 Y CB 1.147 39.526 38.460 -0.135 0.000 1.246 73 Y HN 0.605 nan 8.280 nan 0.000 0.449 74 Q N 2.117 121.875 119.800 -0.069 0.000 2.293 74 Q HA 0.505 4.845 4.340 0.000 0.000 0.261 74 Q C -0.562 175.348 176.000 -0.150 0.000 0.960 74 Q CA -0.864 54.878 55.803 -0.102 0.000 0.882 74 Q CB 1.307 29.979 28.738 -0.111 0.000 1.275 74 Q HN 0.817 nan 8.270 nan 0.000 0.445 75 S N 3.092 118.759 115.700 -0.055 0.000 2.549 75 S HA 0.043 4.513 4.470 0.000 0.000 0.283 75 S C 0.372 175.026 174.600 0.091 0.000 1.320 75 S CA -0.313 57.869 58.200 -0.029 0.000 1.058 75 S CB 0.355 63.585 63.200 0.050 0.000 0.882 75 S HN 0.672 nan 8.310 nan 0.000 0.498 76 Y N 2.225 122.618 120.300 0.155 0.000 2.352 76 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 76 Y C 1.796 177.837 175.900 0.236 0.000 1.136 76 Y CA 0.754 58.951 58.100 0.161 0.000 1.227 76 Y CB -0.600 37.915 38.460 0.093 0.000 0.991 76 Y HN 0.889 nan 8.280 nan 0.000 0.545 77 S N -1.202 114.666 115.700 0.281 0.000 2.648 77 S HA 0.515 4.985 4.470 0.000 0.000 0.305 77 S C 0.025 174.492 174.600 -0.222 0.000 1.094 77 S CA -0.606 57.643 58.200 0.082 0.000 0.983 77 S CB 1.720 64.961 63.200 0.067 0.000 1.101 77 S HN 0.191 nan 8.310 nan 0.000 0.514 78 T N -0.049 114.253 114.554 -0.420 0.000 2.898 78 T HA 0.550 4.900 4.350 0.000 0.000 0.301 78 T C -0.040 174.567 174.700 -0.155 0.000 1.049 78 T CA -0.519 61.308 62.100 -0.455 0.000 1.095 78 T CB -0.126 68.550 68.868 -0.320 0.000 0.976 78 T HN 0.688 nan 8.240 nan 0.000 0.539 79 M N 1.646 121.196 119.600 -0.083 0.000 2.518 79 M HA 0.369 4.850 4.480 0.000 0.000 0.300 79 M C 0.057 176.376 176.300 0.032 0.000 1.175 79 M CA -0.904 54.397 55.300 0.002 0.000 0.890 79 M CB 2.627 35.252 32.600 0.041 0.000 1.710 79 M HN 0.738 nan 8.290 nan 0.000 0.453 80 S N 2.896 118.633 115.700 0.062 0.000 2.465 80 S HA 0.560 5.030 4.470 0.000 0.000 0.280 80 S C -0.718 173.971 174.600 0.148 0.000 1.232 80 S CA -0.517 57.747 58.200 0.107 0.000 1.066 80 S CB -0.482 62.791 63.200 0.123 0.000 0.929 80 S HN 0.504 nan 8.310 nan 0.000 0.494 81 I N 1.932 122.581 120.570 0.132 0.000 3.074 81 I HA 0.719 4.889 4.170 0.000 0.000 0.310 81 I C -0.726 175.456 176.117 0.108 0.000 1.153 81 I CA -0.667 60.661 61.300 0.046 0.000 0.993 81 I CB 2.483 40.500 38.000 0.028 0.000 1.237 81 I HN 0.311 nan 8.210 nan 0.000 0.443 82 T N 1.960 116.559 114.554 0.075 0.000 2.840 82 T HA 0.356 4.706 4.350 0.000 0.000 0.287 82 T C -1.283 173.494 174.700 0.128 0.000 0.991 82 T CA -0.183 62.011 62.100 0.157 0.000 0.964 82 T CB 1.045 70.072 68.868 0.266 0.000 0.954 82 T HN 0.770 nan 8.240 nan 0.000 0.438 83 D N 1.580 122.037 120.400 0.096 0.000 2.198 83 D HA 0.432 5.072 4.640 0.000 0.000 0.245 83 D C -0.675 175.694 176.300 0.114 0.000 1.079 83 D CA -0.346 53.692 54.000 0.065 0.000 0.854 83 D CB 0.652 41.485 40.800 0.055 0.000 1.148 83 D HN 0.474 nan 8.370 nan 0.000 0.456 84 c N 4.465 123.119 118.600 0.091 0.000 2.322 84 c HA 0.631 5.201 4.570 0.000 0.000 0.324 84 c C 0.052 174.253 174.090 0.185 0.000 1.284 84 c CA -0.813 55.594 56.329 0.129 0.000 1.606 84 c CB 0.163 42.675 42.510 0.004 0.000 2.251 84 c HN 0.576 nan 8.230 nan 0.000 0.502 85 R N 2.127 122.791 120.500 0.273 0.000 2.476 85 R HA 0.293 4.633 4.340 0.000 0.000 0.305 85 R C -0.357 176.081 176.300 0.230 0.000 0.965 85 R CA -0.285 55.956 56.100 0.235 0.000 0.867 85 R CB 1.050 31.427 30.300 0.128 0.000 1.176 85 R HN 0.908 nan 8.270 nan 0.000 0.447 86 E N 2.881 123.156 120.200 0.126 0.000 2.415 86 E HA -0.020 4.330 4.350 0.000 0.000 0.263 86 E C -0.147 176.382 176.600 -0.119 0.000 0.995 86 E CA 0.090 56.359 56.400 -0.219 0.000 0.915 86 E CB 0.768 30.338 29.700 -0.217 0.000 0.951 86 E HN 0.650 nan 8.360 nan 0.000 0.449 87 T N 0.961 115.421 114.554 -0.156 0.000 2.729 87 T HA 0.281 4.631 4.350 0.000 0.000 0.298 87 T C 1.194 175.853 174.700 -0.068 0.000 1.013 87 T CA -0.217 61.838 62.100 -0.076 0.000 0.957 87 T CB 1.250 70.081 68.868 -0.062 0.000 1.130 87 T HN 0.473 nan 8.240 nan 0.000 0.526 88 G N -0.186 108.590 108.800 -0.040 0.000 2.492 88 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 88 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 88 G C 1.706 176.587 174.900 -0.033 0.000 1.147 88 G CA 0.561 45.643 45.100 -0.030 0.000 0.809 88 G HN 0.908 nan 8.290 nan 0.000 0.533 89 S N -0.079 115.600 115.700 -0.035 0.000 2.561 89 S HA 0.142 4.612 4.470 0.000 0.000 0.225 89 S C 1.296 175.869 174.600 -0.045 0.000 0.977 89 S CA 0.508 58.689 58.200 -0.032 0.000 0.926 89 S CB -0.116 63.069 63.200 -0.026 0.000 0.769 89 S HN 0.175 nan 8.310 nan 0.000 0.533 90 S N 2.362 118.018 115.700 -0.072 0.000 2.498 90 S HA 0.309 4.779 4.470 0.000 0.000 0.281 90 S C -0.691 173.877 174.600 -0.054 0.000 1.265 90 S CA -0.321 57.819 58.200 -0.099 0.000 1.071 90 S CB -0.140 62.941 63.200 -0.198 0.000 0.894 90 S HN 0.286 nan 8.310 nan 0.000 0.491 91 K N 4.570 124.953 120.400 -0.028 0.000 2.578 91 K HA 0.131 4.451 4.320 0.000 0.000 0.250 91 K C -0.975 175.654 176.600 0.049 0.000 0.955 91 K CA -0.562 55.736 56.287 0.018 0.000 0.825 91 K CB 1.246 33.752 32.500 0.010 0.000 1.151 91 K HN 0.768 nan 8.250 nan 0.000 0.432 92 Y N 5.248 125.530 120.300 -0.030 0.000 2.702 92 Y HA -0.018 4.532 4.550 0.000 0.000 0.336 92 Y C -0.797 175.098 175.900 -0.010 0.000 1.235 92 Y CA -0.429 57.662 58.100 -0.014 0.000 1.492 92 Y CB 0.705 39.161 38.460 -0.007 0.000 1.308 92 Y HN 0.472 nan 8.280 nan 0.000 0.589 93 P HA 0.031 nan 4.420 nan 0.000 0.253 93 P C -1.092 175.987 177.300 -0.368 0.000 1.260 93 P CA 0.470 62.994 63.100 -0.961 0.000 0.800 93 P CB -0.018 31.183 31.700 -0.833 0.000 1.162 94 N N 0.261 118.853 118.700 -0.180 0.000 3.083 94 N HA 0.150 4.890 4.740 0.000 0.000 0.260 94 N C -0.519 174.957 175.510 -0.055 0.000 1.163 94 N CA -0.341 52.653 53.050 -0.092 0.000 1.060 94 N CB -0.166 38.280 38.487 -0.069 0.000 1.345 94 N HN 0.087 nan 8.380 nan 0.000 0.515 95 c N 1.673 120.258 118.600 -0.025 0.000 2.566 95 c HA 0.590 5.160 4.570 0.000 0.000 0.393 95 c C 1.075 175.105 174.090 -0.101 0.000 1.309 95 c CA -0.985 55.312 56.329 -0.054 0.000 1.801 95 c CB -1.384 41.189 42.510 0.106 0.000 2.493 95 c HN 0.593 nan 8.230 nan 0.000 0.575 96 A N 3.753 126.412 122.820 -0.268 0.000 2.330 96 A HA 0.834 5.154 4.320 0.000 0.000 0.327 96 A C -1.167 176.174 177.584 -0.404 0.000 1.155 96 A CA -0.322 51.605 52.037 -0.183 0.000 0.803 96 A CB 0.559 19.497 19.000 -0.103 0.000 1.208 96 A HN 0.821 nan 8.150 nan 0.000 0.477 97 Y N 0.486 120.803 120.300 0.028 0.000 2.545 97 Y HA 0.467 5.017 4.550 0.000 0.000 0.348 97 Y C 0.158 176.085 175.900 0.046 0.000 1.002 97 Y CA -0.703 57.421 58.100 0.040 0.000 1.039 97 Y CB 2.334 40.825 38.460 0.050 0.000 1.271 97 Y HN 0.566 nan 8.280 nan 0.000 0.467 98 K N 1.709 122.240 120.400 0.218 0.000 2.263 98 K HA 0.404 4.724 4.320 0.000 0.000 0.272 98 K C -0.898 175.800 176.600 0.164 0.000 1.033 98 K CA -0.507 55.868 56.287 0.145 0.000 0.884 98 K CB 1.113 33.672 32.500 0.099 0.000 1.107 98 K HN 0.560 nan 8.250 nan 0.000 0.460 99 T N 2.172 116.815 114.554 0.148 0.000 2.817 99 T HA 0.215 4.565 4.350 0.000 0.000 0.293 99 T C -0.164 174.597 174.700 0.101 0.000 0.964 99 T CA -0.139 62.053 62.100 0.153 0.000 1.085 99 T CB 0.859 69.829 68.868 0.169 0.000 0.921 99 T HN 0.402 nan 8.240 nan 0.000 0.502 100 T N 3.483 118.094 114.554 0.096 0.000 3.050 100 T HA 0.321 4.671 4.350 0.000 0.000 0.310 100 T C -0.583 174.149 174.700 0.053 0.000 0.978 100 T CA -0.762 61.376 62.100 0.064 0.000 1.013 100 T CB 1.717 70.623 68.868 0.064 0.000 1.000 100 T HN 0.479 nan 8.240 nan 0.000 0.447 101 Q N 2.273 122.088 119.800 0.024 0.000 2.259 101 Q HA 0.810 5.150 4.340 0.000 0.000 0.246 101 Q C -0.804 175.211 176.000 0.026 0.000 0.920 101 Q CA -0.230 55.582 55.803 0.015 0.000 0.895 101 Q CB 1.079 29.795 28.738 -0.037 0.000 1.220 101 Q HN 0.950 nan 8.270 nan 0.000 0.439 102 A N 3.219 126.062 122.820 0.038 0.000 2.566 102 A HA 0.557 4.877 4.320 0.000 0.000 0.290 102 A C -1.720 175.888 177.584 0.040 0.000 1.071 102 A CA -0.929 51.130 52.037 0.037 0.000 0.658 102 A CB 1.182 20.209 19.000 0.045 0.000 1.285 102 A HN 0.746 nan 8.150 nan 0.000 0.427 103 N N 1.350 120.065 118.700 0.027 0.000 2.518 103 N HA 0.481 5.221 4.740 0.000 0.000 0.254 103 N C -1.159 174.351 175.510 -0.000 0.000 0.979 103 N CA -0.126 52.929 53.050 0.009 0.000 0.930 103 N CB 1.395 39.879 38.487 -0.005 0.000 1.152 103 N HN 0.580 nan 8.380 nan 0.000 0.505 104 K N 0.526 120.926 120.400 0.000 0.000 2.509 104 K HA 0.402 4.722 4.320 0.000 0.000 0.266 104 K C -0.691 175.893 176.600 -0.027 0.000 0.987 104 K CA -0.779 55.518 56.287 0.016 0.000 0.868 104 K CB 2.151 34.704 32.500 0.088 0.000 1.421 104 K HN 0.383 nan 8.250 nan 0.000 0.444 105 H N 1.371 120.468 119.070 0.045 0.000 2.629 105 H HA 0.244 4.800 4.556 0.000 0.000 0.357 105 H C 0.041 175.376 175.328 0.012 0.000 1.121 105 H CA -0.012 56.053 56.048 0.028 0.000 1.406 105 H CB 0.831 30.601 29.762 0.013 0.000 1.456 105 H HN 0.484 nan 8.280 nan 0.000 0.579 106 I N -0.036 120.589 120.570 0.091 0.000 2.648 106 I HA 0.535 4.705 4.170 0.000 0.000 0.304 106 I C -0.657 175.365 176.117 -0.158 0.000 1.009 106 I CA -0.968 60.309 61.300 -0.039 0.000 1.114 106 I CB 1.815 39.846 38.000 0.051 0.000 1.293 106 I HN 0.332 nan 8.210 nan 0.000 0.449 107 I N 5.609 125.955 120.570 -0.374 0.000 2.447 107 I HA 0.510 4.680 4.170 0.000 0.000 0.287 107 I C -0.529 175.323 176.117 -0.442 0.000 1.023 107 I CA -0.909 60.207 61.300 -0.307 0.000 1.083 107 I CB 1.984 39.842 38.000 -0.236 0.000 1.245 107 I HN 0.580 nan 8.210 nan 0.000 0.434 108 V N 2.686 122.449 119.914 -0.251 0.000 2.914 108 V HA 0.940 5.060 4.120 0.000 0.000 0.314 108 V C -0.179 175.869 176.094 -0.076 0.000 1.084 108 V CA -0.733 61.441 62.300 -0.210 0.000 0.963 108 V CB 1.761 33.460 31.823 -0.207 0.000 1.025 108 V HN 0.735 nan 8.190 nan 0.000 0.432 109 A N 1.748 124.552 122.820 -0.027 0.000 2.301 109 A HA 0.796 5.116 4.320 0.000 0.000 0.312 109 A C -0.151 177.364 177.584 -0.115 0.000 1.182 109 A CA -0.341 51.700 52.037 0.006 0.000 0.826 109 A CB 0.577 19.620 19.000 0.072 0.000 1.134 109 A HN 1.189 nan 8.150 nan 0.000 0.501 110 c N 1.290 119.792 118.600 -0.163 0.000 2.561 110 c HA 0.863 5.433 4.570 0.000 0.000 0.319 110 c C 0.058 173.840 174.090 -0.513 0.000 1.198 110 c CA -0.487 55.517 56.329 -0.542 0.000 1.665 110 c CB 1.003 42.861 42.510 -1.086 0.000 2.258 110 c HN 0.975 nan 8.230 nan 0.000 0.493 111 E N 0.059 120.009 120.200 -0.415 0.000 2.445 111 E HA 0.601 4.951 4.350 0.000 0.000 0.279 111 E C -0.243 176.399 176.600 0.070 0.000 1.018 111 E CA -0.305 56.079 56.400 -0.026 0.000 0.816 111 E CB 2.183 31.890 29.700 0.011 0.000 1.356 111 E HN 1.293 nan 8.360 nan 0.000 0.462 112 G N 1.511 110.419 108.800 0.181 0.000 2.760 112 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 112 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 112 G C -0.915 174.081 174.900 0.159 0.000 1.359 112 G CA -0.324 44.854 45.100 0.130 0.000 0.861 112 G HN 0.475 nan 8.290 nan 0.000 0.541 113 N N 1.241 119.992 118.700 0.084 0.000 2.549 113 N HA 0.539 5.279 4.740 0.000 0.000 0.281 113 N C -1.581 173.954 175.510 0.042 0.000 1.084 113 N CA -0.984 52.103 53.050 0.061 0.000 0.862 113 N CB 1.046 39.552 38.487 0.032 0.000 1.333 113 N HN 0.763 nan 8.380 nan 0.000 0.523 114 P HA 0.086 nan 4.420 nan 0.000 0.269 114 P C -0.803 176.556 177.300 0.099 0.000 1.209 114 P CA -0.130 63.004 63.100 0.056 0.000 0.776 114 P CB 0.580 32.299 31.700 0.031 0.000 0.876 115 Y N 2.903 123.168 120.300 -0.058 0.000 2.624 115 Y HA 0.298 4.848 4.550 0.000 0.000 0.354 115 Y C 0.307 176.139 175.900 -0.113 0.000 1.051 115 Y CA -0.374 57.676 58.100 -0.083 0.000 1.377 115 Y CB -0.297 38.101 38.460 -0.104 0.000 1.168 115 Y HN 0.245 nan 8.280 nan 0.000 0.525 116 V N 4.117 123.886 119.914 -0.242 0.000 3.102 116 V HA 0.740 4.860 4.120 0.000 0.000 0.312 116 V C -2.952 172.892 176.094 -0.417 0.000 1.135 116 V CA -3.383 58.747 62.300 -0.284 0.000 1.022 116 V CB 2.045 33.776 31.823 -0.152 0.000 1.056 116 V HN 0.443 nan 8.190 nan 0.000 0.436 117 P HA 0.302 nan 4.420 nan 0.000 0.271 117 P C 0.398 177.295 177.300 -0.672 0.000 1.220 117 P CA 0.272 62.908 63.100 -0.775 0.000 0.768 117 P CB 0.993 31.889 31.700 -1.341 0.000 0.848 118 V N -0.306 119.388 119.914 -0.368 0.000 3.398 118 V HA 0.404 4.524 4.120 0.000 0.000 0.298 118 V C -0.122 176.126 176.094 0.257 0.000 1.496 118 V CA 0.163 62.452 62.300 -0.019 0.000 1.044 118 V CB -0.750 31.071 31.823 -0.004 0.000 0.880 118 V HN 0.569 nan 8.190 nan 0.000 0.443 119 H N -0.190 118.951 119.070 0.119 0.000 3.086 119 H HA 0.554 5.110 4.556 0.000 0.000 0.353 119 H C -2.065 173.404 175.328 0.236 0.000 1.134 119 H CA -0.746 55.444 56.048 0.236 0.000 1.248 119 H CB 1.860 31.672 29.762 0.083 0.000 1.878 119 H HN 0.145 nan 8.280 nan 0.000 0.527 120 F N 4.575 124.196 119.950 -0.548 0.000 2.391 120 F HA 0.229 4.756 4.527 0.000 0.000 0.359 120 F C 0.457 175.799 175.800 -0.764 0.000 1.122 120 F CA -0.148 57.505 58.000 -0.580 0.000 1.120 120 F CB 0.943 39.290 39.000 -1.088 0.000 1.142 120 F HN 0.767 nan 8.300 nan 0.000 0.483 121 D N 3.488 123.473 120.400 -0.691 0.000 2.262 121 D HA 0.373 5.013 4.640 0.000 0.000 0.212 121 D C -0.181 175.970 176.300 -0.248 0.000 0.964 121 D CA 1.111 54.922 54.000 -0.314 0.000 0.875 121 D CB 0.500 41.244 40.800 -0.092 0.000 0.996 121 D HN 0.591 nan 8.370 nan 0.000 0.497 122 A N -1.149 121.383 122.820 -0.481 0.000 2.515 122 A HA 0.566 4.886 4.320 0.000 0.000 0.292 122 A C -1.458 176.004 177.584 -0.203 0.000 1.065 122 A CA -0.335 51.584 52.037 -0.195 0.000 0.641 122 A CB 0.702 19.645 19.000 -0.095 0.000 1.306 122 A HN 0.130 nan 8.150 nan 0.000 0.441 123 S N -0.374 115.353 115.700 0.045 0.000 2.521 123 S HA 0.859 5.329 4.470 0.000 0.000 0.295 123 S C -0.220 174.424 174.600 0.074 0.000 1.098 123 S CA 0.014 58.279 58.200 0.108 0.000 0.999 123 S CB 0.972 64.298 63.200 0.210 0.000 1.034 123 S HN 2.206 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.349 62.300 0.082 0.000 1.235 124 V CB 0.000 31.840 31.823 0.029 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556