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 3rsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF NASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.646 121.858 120.200 0.020 0.000 2.415 2 E HA 0.032 4.383 4.350 0.002 0.000 0.263 2 E C -0.441 176.178 176.600 0.031 0.000 0.995 2 E CA 0.043 56.458 56.400 0.025 0.000 0.915 2 E CB 0.574 30.288 29.700 0.024 0.000 0.951 2 E HN 0.543 nan 8.360 nan 0.000 0.449 3 T N 1.403 115.978 114.554 0.035 0.000 2.813 3 T HA 0.292 4.643 4.350 0.002 0.000 0.297 3 T C 1.216 175.949 174.700 0.056 0.000 1.036 3 T CA -0.171 61.953 62.100 0.040 0.000 1.044 3 T CB 1.470 70.360 68.868 0.037 0.000 0.993 3 T HN 0.532 nan 8.240 nan 0.000 0.535 4 A N 1.381 124.235 122.820 0.057 0.000 1.933 4 A HA 0.179 4.500 4.320 0.002 0.000 0.218 4 A C 2.667 180.318 177.584 0.112 0.000 1.175 4 A CA 1.795 53.881 52.037 0.081 0.000 0.628 4 A CB -1.541 17.498 19.000 0.064 0.000 0.814 4 A HN 1.251 nan 8.150 nan 0.000 0.444 5 A N -0.102 122.764 122.820 0.076 0.000 1.877 5 A HA 0.152 4.473 4.320 0.002 0.000 0.216 5 A C 2.514 180.183 177.584 0.142 0.000 1.186 5 A CA 2.130 54.215 52.037 0.080 0.000 0.620 5 A CB -1.036 17.981 19.000 0.028 0.000 0.822 5 A HN 1.065 nan 8.150 nan 0.000 0.443 6 A N -0.344 122.537 122.820 0.101 0.000 1.933 6 A HA -0.160 4.161 4.320 0.002 0.000 0.218 6 A C 2.138 179.782 177.584 0.100 0.000 1.175 6 A CA 1.972 54.064 52.037 0.092 0.000 0.628 6 A CB -0.442 18.592 19.000 0.058 0.000 0.814 6 A HN 0.559 nan 8.150 nan 0.000 0.444 7 K N -1.479 118.983 120.400 0.103 0.000 2.057 7 K HA -0.157 4.164 4.320 0.002 0.000 0.207 7 K C 1.795 178.452 176.600 0.095 0.000 1.049 7 K CA 1.589 57.921 56.287 0.076 0.000 0.931 7 K CB -0.324 32.223 32.500 0.078 0.000 0.714 7 K HN 0.420 nan 8.250 nan 0.000 0.440 8 F N 2.191 122.175 119.950 0.058 0.000 2.134 8 F HA -0.163 4.365 4.527 0.002 0.000 0.299 8 F C 1.778 177.636 175.800 0.097 0.000 1.097 8 F CA 1.748 59.829 58.000 0.134 0.000 1.264 8 F CB 0.026 39.108 39.000 0.136 0.000 1.001 8 F HN 0.128 nan 8.300 nan 0.000 0.479 9 E N -0.081 120.274 120.200 0.259 0.000 2.077 9 E HA -0.253 4.098 4.350 0.002 0.000 0.193 9 E C 2.304 178.897 176.600 -0.012 0.000 0.989 9 E CA 1.236 57.714 56.400 0.129 0.000 0.800 9 E CB -0.301 29.489 29.700 0.149 0.000 0.746 9 E HN 0.379 nan 8.360 nan 0.000 0.452 10 R N 0.920 121.408 120.500 -0.021 0.000 2.096 10 R HA -0.168 4.173 4.340 0.002 0.000 0.235 10 R C 2.050 178.267 176.300 -0.138 0.000 1.127 10 R CA 1.579 57.649 56.100 -0.051 0.000 0.968 10 R CB 0.099 30.377 30.300 -0.036 0.000 0.861 10 R HN 0.219 nan 8.270 nan 0.000 0.440 11 Q N -1.648 117.957 119.800 -0.324 0.000 2.354 11 Q HA -0.037 4.304 4.340 0.002 0.000 0.203 11 Q C 0.914 176.307 176.000 -1.012 0.000 0.933 11 Q CA 0.672 56.092 55.803 -0.639 0.000 0.901 11 Q CB 0.540 28.733 28.738 -0.908 0.000 1.007 11 Q HN 0.568 nan 8.270 nan 0.000 0.495 12 H N -1.671 117.064 119.070 -0.558 0.000 3.170 12 H HA 0.266 4.823 4.556 0.003 0.000 0.264 12 H C 0.168 175.309 175.328 -0.311 0.000 1.113 12 H CA 0.036 55.669 56.048 -0.692 0.000 1.194 12 H CB 0.945 30.083 29.762 -1.039 0.000 1.553 12 H HN 0.089 nan 8.280 nan 0.000 0.538 13 M N 1.157 120.733 119.600 -0.039 0.000 2.300 13 M HA 0.218 4.699 4.480 0.002 0.000 0.348 13 M C -0.486 175.868 176.300 0.091 0.000 1.151 13 M CA -0.284 55.045 55.300 0.049 0.000 1.046 13 M CB 1.674 34.319 32.600 0.074 0.000 1.647 13 M HN -0.034 nan 8.290 nan 0.000 0.451 14 D N 0.763 121.183 120.400 0.032 0.000 2.517 14 D HA 0.299 4.940 4.640 0.002 0.000 0.263 14 D C -0.087 176.257 176.300 0.074 0.000 1.233 14 D CA -0.022 53.991 54.000 0.021 0.000 0.849 14 D CB 0.703 41.483 40.800 -0.033 0.000 1.261 14 D HN 0.426 nan 8.370 nan 0.000 0.516 15 S N -0.357 115.388 115.700 0.075 0.000 2.607 15 S HA -0.026 4.445 4.470 0.002 0.000 0.224 15 S C 1.693 176.346 174.600 0.088 0.000 0.969 15 S CA 0.063 58.315 58.200 0.088 0.000 0.927 15 S CB 0.250 63.492 63.200 0.070 0.000 0.772 15 S HN 0.305 nan 8.310 nan 0.000 0.533 16 S N 1.495 117.246 115.700 0.085 0.000 2.562 16 S HA 0.055 4.526 4.470 0.002 0.000 0.221 16 S C 0.955 175.601 174.600 0.077 0.000 0.975 16 S CA 0.443 58.683 58.200 0.066 0.000 0.918 16 S CB 0.095 63.322 63.200 0.044 0.000 0.772 16 S HN 0.788 nan 8.310 nan 0.000 0.531 17 T N -2.351 112.281 114.554 0.131 0.000 2.900 17 T HA 0.454 4.805 4.350 0.002 0.000 0.303 17 T C 0.428 175.147 174.700 0.032 0.000 1.142 17 T CA -0.700 61.444 62.100 0.073 0.000 1.007 17 T CB 1.833 70.749 68.868 0.081 0.000 1.156 17 T HN -0.196 nan 8.240 nan 0.000 0.490 18 S N 0.678 116.311 115.700 -0.112 0.000 2.501 18 S HA 0.596 5.067 4.470 0.002 0.000 0.220 18 S C 0.828 175.175 174.600 -0.422 0.000 0.997 18 S CA 0.281 58.389 58.200 -0.153 0.000 0.919 18 S CB -0.185 62.957 63.200 -0.096 0.000 0.778 18 S HN 1.268 nan 8.310 nan 0.000 0.523 19 A N 0.387 122.782 122.820 -0.708 0.000 2.566 19 A HA 0.742 5.063 4.320 0.002 0.000 0.290 19 A C -1.242 175.847 177.584 -0.825 0.000 1.071 19 A CA -0.458 51.037 52.037 -0.904 0.000 0.658 19 A CB 0.079 18.828 19.000 -0.418 0.000 1.285 19 A HN 0.365 nan 8.150 nan 0.000 0.427 20 A N 0.441 122.802 122.820 -0.764 0.000 2.450 20 A HA 0.520 4.841 4.320 0.002 0.000 0.255 20 A C 1.197 178.587 177.584 -0.324 0.000 1.096 20 A CA 0.493 52.066 52.037 -0.772 0.000 0.778 20 A CB -0.167 18.445 19.000 -0.647 0.000 1.031 20 A HN 2.047 nan 8.150 nan 0.000 0.494 21 S N 0.814 116.418 115.700 -0.160 0.000 2.535 21 S HA 0.326 4.797 4.470 0.002 0.000 0.214 21 S C 0.559 175.146 174.600 -0.021 0.000 0.980 21 S CA 0.504 58.661 58.200 -0.072 0.000 0.907 21 S CB -0.529 62.650 63.200 -0.034 0.000 0.790 21 S HN 1.940 nan 8.310 nan 0.000 0.510 22 S N 0.287 115.997 115.700 0.016 0.000 2.611 22 S HA 0.444 4.915 4.470 0.002 0.000 0.268 22 S C 0.634 175.271 174.600 0.061 0.000 1.156 22 S CA -0.008 58.210 58.200 0.031 0.000 0.817 22 S CB 0.697 63.918 63.200 0.034 0.000 1.122 22 S HN 0.453 nan 8.310 nan 0.000 0.466 23 S N 0.873 116.603 115.700 0.050 0.000 2.442 23 S HA -0.081 4.390 4.470 0.002 0.000 0.236 23 S C 1.028 175.680 174.600 0.086 0.000 1.007 23 S CA 1.130 59.367 58.200 0.063 0.000 0.965 23 S CB -0.818 62.408 63.200 0.043 0.000 0.773 23 S HN 0.666 nan 8.310 nan 0.000 0.504 24 N N 0.204 118.951 118.700 0.078 0.000 2.398 24 N HA 0.102 4.843 4.740 0.002 0.000 0.188 24 N C 0.925 176.472 175.510 0.062 0.000 1.122 24 N CA 0.216 53.304 53.050 0.064 0.000 0.866 24 N CB -0.331 38.174 38.487 0.030 0.000 0.970 24 N HN 0.614 nan 8.380 nan 0.000 0.462 25 Y N 1.276 121.563 120.300 -0.022 0.000 2.053 25 Y HA -0.361 4.191 4.550 0.003 0.000 0.277 25 Y C 2.428 178.278 175.900 -0.083 0.000 1.159 25 Y CA 1.798 59.862 58.100 -0.060 0.000 1.125 25 Y CB -0.533 37.895 38.460 -0.053 0.000 0.969 25 Y HN 0.062 nan 8.280 nan 0.000 0.492 26 c N 0.895 119.556 118.600 0.103 0.000 2.413 26 c HA -0.209 4.362 4.570 0.002 0.000 0.276 26 c C 2.517 176.554 174.090 -0.088 0.000 1.248 26 c CA 1.337 57.661 56.329 -0.008 0.000 1.742 26 c CB -1.446 41.148 42.510 0.140 0.000 2.017 26 c HN 0.652 nan 8.230 nan 0.000 0.481 27 N N 0.843 119.569 118.700 0.044 0.000 2.104 27 N HA -0.158 4.583 4.740 0.002 0.000 0.190 27 N C 1.745 177.227 175.510 -0.048 0.000 1.024 27 N CA 1.495 54.591 53.050 0.077 0.000 0.853 27 N CB -0.524 38.015 38.487 0.086 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.485 119.233 119.800 -0.137 0.000 2.083 28 Q HA 0.111 4.452 4.340 0.002 0.000 0.198 28 Q C 1.899 177.733 176.000 -0.276 0.000 0.969 28 Q CA 0.851 56.543 55.803 -0.184 0.000 0.838 28 Q CB -0.000 28.626 28.738 -0.187 0.000 0.900 28 Q HN 0.251 nan 8.270 nan 0.000 0.436 29 M N -0.222 119.096 119.600 -0.470 0.000 2.200 29 M HA -0.032 4.449 4.480 0.002 0.000 0.265 29 M C 2.014 178.160 176.300 -0.257 0.000 1.066 29 M CA 1.225 56.184 55.300 -0.568 0.000 1.127 29 M CB -0.534 31.323 32.600 -1.238 0.000 1.379 29 M HN 0.314 nan 8.290 nan 0.000 0.420 30 M N -0.075 119.407 119.600 -0.196 0.000 2.117 30 M HA -0.191 4.290 4.480 0.002 0.000 0.262 30 M C 2.116 178.371 176.300 -0.074 0.000 1.065 30 M CA 1.556 56.775 55.300 -0.136 0.000 1.114 30 M CB -1.267 31.094 32.600 -0.399 0.000 1.361 30 M HN 0.228 nan 8.290 nan 0.000 0.408 31 K N 0.106 120.465 120.400 -0.068 0.000 2.001 31 K HA -0.058 4.263 4.320 0.002 0.000 0.208 31 K C 2.108 178.676 176.600 -0.053 0.000 1.048 31 K CA 1.755 58.018 56.287 -0.039 0.000 0.932 31 K CB -0.015 32.464 32.500 -0.035 0.000 0.715 31 K HN 0.091 nan 8.250 nan 0.000 0.437 32 S N 0.542 116.190 115.700 -0.088 0.000 2.400 32 S HA -0.047 4.424 4.470 0.002 0.000 0.232 32 S C 1.445 176.006 174.600 -0.065 0.000 1.025 32 S CA 0.954 59.103 58.200 -0.085 0.000 0.993 32 S CB -0.143 62.985 63.200 -0.119 0.000 0.808 32 S HN 0.270 nan 8.310 nan 0.000 0.478 33 R N 1.370 121.835 120.500 -0.057 0.000 2.335 33 R HA 0.220 4.561 4.340 0.002 0.000 0.223 33 R C 0.182 176.465 176.300 -0.029 0.000 0.940 33 R CA -0.052 56.031 56.100 -0.029 0.000 1.086 33 R CB -1.020 29.292 30.300 0.021 0.000 1.073 33 R HN 0.296 nan 8.270 nan 0.000 0.504 34 N N 0.479 119.163 118.700 -0.025 0.000 2.725 34 N HA -0.167 4.574 4.740 0.002 0.000 0.249 34 N C 0.068 175.573 175.510 -0.008 0.000 1.103 34 N CA 0.411 53.454 53.050 -0.011 0.000 0.707 34 N CB -1.272 37.209 38.487 -0.009 0.000 1.043 34 N HN 0.300 nan 8.380 nan 0.000 0.553 35 L N -1.130 120.082 121.223 -0.018 0.000 2.591 35 L HA 0.158 4.499 4.340 0.002 0.000 0.228 35 L C 1.420 178.314 176.870 0.040 0.000 1.133 35 L CA 1.161 55.987 54.840 -0.023 0.000 0.880 35 L CB -0.117 41.890 42.059 -0.087 0.000 1.033 35 L HN 0.409 nan 8.230 nan 0.000 0.450 36 T N -5.741 108.857 114.554 0.074 0.000 3.231 36 T HA 0.097 4.448 4.350 0.002 0.000 0.292 36 T C 1.288 176.102 174.700 0.191 0.000 1.001 36 T CA -0.459 61.733 62.100 0.154 0.000 0.920 36 T CB 0.388 69.348 68.868 0.153 0.000 1.140 36 T HN 0.046 nan 8.240 nan 0.000 0.525 37 K N 1.463 121.942 120.400 0.132 0.000 2.026 37 K HA -0.121 4.199 4.320 0.002 0.000 0.208 37 K C 1.107 177.845 176.600 0.230 0.000 1.048 37 K CA 1.947 58.316 56.287 0.137 0.000 0.929 37 K CB -0.001 32.542 32.500 0.072 0.000 0.713 37 K HN 0.275 nan 8.250 nan 0.000 0.439 38 D N -0.108 120.386 120.400 0.157 0.000 2.277 38 D HA 0.004 4.645 4.640 0.002 0.000 0.209 38 D C 0.451 176.693 176.300 -0.097 0.000 0.970 38 D CA 0.544 54.583 54.000 0.065 0.000 0.874 38 D CB 0.457 41.261 40.800 0.006 0.000 0.982 38 D HN 0.348 nan 8.370 nan 0.000 0.504 39 R N -1.376 119.144 120.500 0.033 0.000 2.741 39 R HA 0.418 4.759 4.340 0.002 0.000 0.276 39 R C -1.442 174.981 176.300 0.205 0.000 1.028 39 R CA -0.764 55.297 56.100 -0.064 0.000 0.865 39 R CB 0.396 30.626 30.300 -0.117 0.000 1.268 39 R HN -0.190 nan 8.270 nan 0.000 0.475 40 c N 1.947 120.681 118.600 0.223 0.000 2.383 40 c HA 0.255 4.826 4.570 0.002 0.000 0.350 40 c C 0.532 174.735 174.090 0.188 0.000 1.173 40 c CA -0.327 56.142 56.329 0.234 0.000 1.645 40 c CB -0.719 41.883 42.510 0.154 0.000 2.221 40 c HN 0.668 nan 8.230 nan 0.000 0.528 41 K N 5.673 126.194 120.400 0.203 0.000 2.447 41 K HA 0.047 4.368 4.320 0.002 0.000 0.281 41 K C -1.190 175.547 176.600 0.229 0.000 1.031 41 K CA -0.686 55.687 56.287 0.143 0.000 1.019 41 K CB 0.840 33.378 32.500 0.064 0.000 0.918 41 K HN 0.352 nan 8.250 nan 0.000 0.476 42 P HA -0.133 nan 4.420 nan 0.000 0.216 42 P C 0.125 177.547 177.300 0.202 0.000 1.153 42 P CA 0.630 63.824 63.100 0.158 0.000 0.848 42 P CB 0.222 31.974 31.700 0.086 0.000 0.787 43 V N -1.140 118.854 119.914 0.133 0.000 2.971 43 V HA 0.707 4.828 4.120 0.002 0.000 0.309 43 V C -1.714 174.370 176.094 -0.016 0.000 1.130 43 V CA -0.745 61.606 62.300 0.084 0.000 0.964 43 V CB 2.275 34.134 31.823 0.061 0.000 1.029 43 V HN 0.002 nan 8.190 nan 0.000 0.427 44 N N 1.627 120.270 118.700 -0.095 0.000 2.504 44 N HA 0.625 5.366 4.740 0.002 0.000 0.268 44 N C -1.529 173.785 175.510 -0.327 0.000 1.184 44 N CA -0.234 52.661 53.050 -0.259 0.000 0.875 44 N CB 2.672 40.908 38.487 -0.418 0.000 1.630 44 N HN 0.675 nan 8.380 nan 0.000 0.486 45 T N 2.073 116.326 114.554 -0.502 0.000 2.824 45 T HA 0.556 4.907 4.350 0.002 0.000 0.282 45 T C -1.142 173.155 174.700 -0.671 0.000 0.993 45 T CA -0.196 61.557 62.100 -0.578 0.000 0.967 45 T CB 0.242 68.518 68.868 -0.987 0.000 0.960 45 T HN 0.256 nan 8.240 nan 0.000 0.441 46 F N 1.587 121.370 119.950 -0.277 0.000 2.450 46 F HA 0.631 5.158 4.527 0.001 0.000 0.332 46 F C 0.018 175.599 175.800 -0.366 0.000 1.093 46 F CA -0.954 56.875 58.000 -0.285 0.000 1.003 46 F CB 1.573 40.462 39.000 -0.184 0.000 1.151 46 F HN 0.170 nan 8.300 nan 0.000 0.474 47 V N 3.017 122.847 119.914 -0.140 0.000 2.384 47 V HA 0.246 4.367 4.120 0.002 0.000 0.287 47 V C -0.285 175.702 176.094 -0.177 0.000 1.020 47 V CA -0.827 61.411 62.300 -0.103 0.000 0.850 47 V CB 1.130 32.985 31.823 0.053 0.000 0.987 47 V HN 0.647 nan 8.190 nan 0.000 0.436 48 H N 4.553 123.666 119.070 0.070 0.000 2.508 48 H HA 0.498 5.055 4.556 0.001 0.000 0.224 48 H C -0.275 175.079 175.328 0.043 0.000 1.723 48 H CA -0.155 55.919 56.048 0.044 0.000 1.251 48 H CB 0.426 30.184 29.762 -0.007 0.000 1.627 48 H HN 0.662 nan 8.280 nan 0.000 0.543 49 E N 0.591 120.866 120.200 0.126 0.000 2.456 49 E HA 0.206 4.557 4.350 0.002 0.000 0.276 49 E C -0.176 176.477 176.600 0.089 0.000 0.981 49 E CA -0.823 55.638 56.400 0.102 0.000 0.814 49 E CB 1.632 31.389 29.700 0.096 0.000 1.382 49 E HN 0.346 nan 8.360 nan 0.000 0.459 50 S N 0.067 115.811 115.700 0.075 0.000 2.585 50 S HA 0.074 4.545 4.470 0.002 0.000 0.273 50 S C 1.140 175.786 174.600 0.077 0.000 1.339 50 S CA -0.541 57.700 58.200 0.068 0.000 1.028 50 S CB 0.750 63.982 63.200 0.053 0.000 0.906 50 S HN 0.549 nan 8.310 nan 0.000 0.528 51 L N 2.369 123.638 121.223 0.077 0.000 2.046 51 L HA 0.051 4.391 4.340 0.002 0.000 0.208 51 L C 2.567 179.476 176.870 0.065 0.000 1.077 51 L CA 2.337 57.231 54.840 0.090 0.000 0.747 51 L CB -1.510 40.601 42.059 0.087 0.000 0.896 51 L HN 0.945 nan 8.230 nan 0.000 0.432 52 A N -0.805 122.043 122.820 0.047 0.000 1.940 52 A HA -0.242 4.079 4.320 0.002 0.000 0.219 52 A C 1.975 179.576 177.584 0.027 0.000 1.176 52 A CA 2.015 54.070 52.037 0.030 0.000 0.631 52 A CB -0.834 18.183 19.000 0.028 0.000 0.814 52 A HN 0.549 nan 8.150 nan 0.000 0.446 53 D N -0.664 119.761 120.400 0.041 0.000 2.183 53 D HA -0.045 4.596 4.640 0.002 0.000 0.203 53 D C 1.989 178.312 176.300 0.038 0.000 0.969 53 D CA 1.107 55.131 54.000 0.041 0.000 0.842 53 D CB -0.154 40.678 40.800 0.053 0.000 0.957 53 D HN 0.249 nan 8.370 nan 0.000 0.484 54 V N 0.629 120.577 119.914 0.056 0.000 2.407 54 V HA -0.182 3.939 4.120 0.002 0.000 0.245 54 V C 2.386 178.469 176.094 -0.018 0.000 1.041 54 V CA 1.273 63.612 62.300 0.064 0.000 1.040 54 V CB -0.416 31.505 31.823 0.163 0.000 0.671 54 V HN 0.138 nan 8.190 nan 0.000 0.455 55 Q N 0.118 119.900 119.800 -0.029 0.000 2.135 55 Q HA -0.189 4.152 4.340 0.002 0.000 0.204 55 Q C 2.309 178.243 176.000 -0.111 0.000 0.981 55 Q CA 1.745 57.490 55.803 -0.097 0.000 0.856 55 Q CB -0.424 28.279 28.738 -0.059 0.000 0.902 55 Q HN 0.667 nan 8.270 nan 0.000 0.425 56 A N 0.256 123.039 122.820 -0.062 0.000 2.125 56 A HA -0.105 4.216 4.320 0.002 0.000 0.219 56 A C 2.185 179.706 177.584 -0.106 0.000 1.156 56 A CA 0.886 52.886 52.037 -0.062 0.000 0.671 56 A CB -0.405 18.587 19.000 -0.014 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -0.882 118.959 119.914 -0.121 0.000 2.594 57 V HA -0.309 3.812 4.120 0.002 0.000 0.253 57 V C 2.313 178.247 176.094 -0.267 0.000 1.069 57 V CA 1.792 64.000 62.300 -0.154 0.000 1.082 57 V CB -1.206 30.552 31.823 -0.109 0.000 0.680 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.784 119.166 118.600 -0.364 0.000 2.443 58 c HA -0.044 4.527 4.570 0.002 0.000 0.290 58 c C 2.453 176.114 174.090 -0.716 0.000 1.476 58 c CA 1.146 57.059 56.329 -0.692 0.000 1.772 58 c CB -1.639 40.499 42.510 -0.620 0.000 1.714 58 c HN 0.736 nan 8.230 nan 0.000 0.562 59 S N -1.520 113.967 115.700 -0.356 0.000 2.663 59 S HA 0.233 4.704 4.470 0.002 0.000 0.243 59 S C 0.270 174.813 174.600 -0.094 0.000 1.009 59 S CA -0.435 57.651 58.200 -0.190 0.000 0.988 59 S CB 0.031 63.186 63.200 -0.074 0.000 0.896 59 S HN 0.698 nan 8.310 nan 0.000 0.502 60 Q N 1.425 121.123 119.800 -0.171 0.000 2.963 60 Q HA 0.391 4.732 4.340 0.002 0.000 0.196 60 Q C -0.331 175.582 176.000 -0.145 0.000 1.137 60 Q CA -0.802 54.811 55.803 -0.316 0.000 0.567 60 Q CB 0.238 28.557 28.738 -0.698 0.000 4.889 60 Q HN 0.306 nan 8.270 nan 0.000 0.337 61 K N 2.363 122.536 120.400 -0.377 0.000 2.378 61 K HA 0.009 4.330 4.320 0.002 0.000 0.288 61 K C -0.494 176.114 176.600 0.014 0.000 1.057 61 K CA 0.016 56.265 56.287 -0.063 0.000 0.971 61 K CB 0.133 32.597 32.500 -0.059 0.000 0.975 61 K HN 0.395 nan 8.250 nan 0.000 0.475 62 N N 3.919 122.630 118.700 0.019 0.000 2.497 62 N HA 0.101 4.842 4.740 0.002 0.000 0.268 62 N C -0.827 174.546 175.510 -0.228 0.000 1.171 62 N CA -0.221 52.664 53.050 -0.275 0.000 0.948 62 N CB 0.775 39.147 38.487 -0.191 0.000 1.069 62 N HN 0.373 nan 8.380 nan 0.000 0.460 63 V N -0.105 119.624 119.914 -0.309 0.000 3.188 63 V HA 0.778 4.899 4.120 0.002 0.000 0.305 63 V C -0.344 175.636 176.094 -0.190 0.000 1.232 63 V CA -1.263 60.924 62.300 -0.189 0.000 1.043 63 V CB 0.937 32.676 31.823 -0.140 0.000 1.068 63 V HN 0.719 nan 8.190 nan 0.000 0.439 64 A N 0.824 123.570 122.820 -0.123 0.000 2.388 64 A HA 0.620 4.941 4.320 0.002 0.000 0.257 64 A C 0.483 178.014 177.584 -0.087 0.000 1.095 64 A CA -0.123 51.853 52.037 -0.101 0.000 0.791 64 A CB -0.010 18.949 19.000 -0.068 0.000 1.029 64 A HN 1.230 nan 8.150 nan 0.000 0.489 65 c N 1.396 119.951 118.600 -0.075 0.000 2.705 65 c HA 0.148 4.719 4.570 0.002 0.000 0.365 65 c C 2.121 176.197 174.090 -0.024 0.000 1.353 65 c CA -0.426 55.878 56.329 -0.043 0.000 2.339 65 c CB -0.011 42.483 42.510 -0.026 0.000 2.576 65 c HN 1.045 nan 8.230 nan 0.000 0.716 66 K N 1.530 121.932 120.400 0.003 0.000 2.103 66 K HA -0.179 4.142 4.320 0.002 0.000 0.207 66 K C 1.582 178.183 176.600 0.002 0.000 1.048 66 K CA 2.035 58.327 56.287 0.009 0.000 0.930 66 K CB -0.216 32.305 32.500 0.035 0.000 0.716 66 K HN 0.766 nan 8.250 nan 0.000 0.444 67 N N -0.535 118.164 118.700 -0.002 0.000 2.461 67 N HA -0.026 4.715 4.740 0.002 0.000 0.188 67 N C 1.031 176.529 175.510 -0.020 0.000 1.134 67 N CA 1.204 54.246 53.050 -0.012 0.000 0.878 67 N CB 0.678 39.152 38.487 -0.022 0.000 0.972 67 N HN 0.285 nan 8.380 nan 0.000 0.456 68 G N -0.724 108.061 108.800 -0.026 0.000 2.238 68 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 68 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 68 G C -0.263 174.614 174.900 -0.038 0.000 0.996 68 G CA -0.054 45.028 45.100 -0.030 0.000 0.632 68 G HN 0.471 nan 8.290 nan 0.000 0.503 69 Q N 0.782 120.557 119.800 -0.042 0.000 2.395 69 Q HA 0.414 4.755 4.340 0.002 0.000 0.271 69 Q C 1.322 177.284 176.000 -0.062 0.000 1.026 69 Q CA 0.991 56.766 55.803 -0.047 0.000 0.900 69 Q CB 0.520 29.228 28.738 -0.050 0.000 1.266 69 Q HN 0.487 nan 8.270 nan 0.000 0.430 70 T N -2.270 112.248 114.554 -0.061 0.000 3.214 70 T HA 0.060 4.411 4.350 0.002 0.000 0.264 70 T C 0.356 174.982 174.700 -0.123 0.000 1.012 70 T CA -0.484 61.559 62.100 -0.094 0.000 0.901 70 T CB -0.171 68.652 68.868 -0.075 0.000 1.070 70 T HN 0.616 nan 8.240 nan 0.000 0.561 71 N N 0.374 119.024 118.700 -0.084 0.000 2.380 71 N HA 0.162 4.903 4.740 0.002 0.000 0.255 71 N C -0.455 174.983 175.510 -0.121 0.000 1.158 71 N CA -0.461 52.574 53.050 -0.025 0.000 0.878 71 N CB -0.678 37.881 38.487 0.121 0.000 1.138 71 N HN 0.275 nan 8.380 nan 0.000 0.509 72 c N 0.457 118.866 118.600 -0.318 0.000 2.358 72 c HA 0.618 5.189 4.570 0.002 0.000 0.354 72 c C -0.753 172.946 174.090 -0.652 0.000 1.183 72 c CA -0.281 55.879 56.329 -0.281 0.000 2.150 72 c CB -0.077 42.338 42.510 -0.159 0.000 2.361 72 c HN 0.450 nan 8.230 nan 0.000 0.535 73 Y N 0.663 120.893 120.300 -0.117 0.000 2.470 73 Y HA 0.440 4.991 4.550 0.001 0.000 0.341 73 Y C -0.122 175.676 175.900 -0.170 0.000 1.021 73 Y CA -0.477 57.542 58.100 -0.136 0.000 1.025 73 Y CB 1.159 39.533 38.460 -0.143 0.000 1.266 73 Y HN 0.582 nan 8.280 nan 0.000 0.448 74 Q N 2.218 121.988 119.800 -0.051 0.000 2.282 74 Q HA 0.503 4.844 4.340 0.002 0.000 0.260 74 Q C -0.617 175.302 176.000 -0.136 0.000 0.964 74 Q CA -0.824 54.924 55.803 -0.091 0.000 0.880 74 Q CB 1.547 30.224 28.738 -0.100 0.000 1.286 74 Q HN 0.831 nan 8.270 nan 0.000 0.445 75 S N 2.973 118.641 115.700 -0.053 0.000 2.549 75 S HA 0.061 4.532 4.470 0.002 0.000 0.283 75 S C 0.470 175.120 174.600 0.082 0.000 1.320 75 S CA -0.357 57.826 58.200 -0.028 0.000 1.058 75 S CB 0.329 63.565 63.200 0.060 0.000 0.882 75 S HN 0.643 nan 8.310 nan 0.000 0.498 76 Y N 2.210 122.588 120.300 0.129 0.000 2.242 76 Y HA 0.036 4.587 4.550 0.002 0.000 0.291 76 Y C 1.932 177.970 175.900 0.229 0.000 1.137 76 Y CA 0.866 59.042 58.100 0.127 0.000 1.181 76 Y CB -0.715 37.792 38.460 0.078 0.000 0.989 76 Y HN 0.887 nan 8.280 nan 0.000 0.527 77 S N -0.613 115.290 115.700 0.339 0.000 2.681 77 S HA 0.472 4.943 4.470 0.002 0.000 0.299 77 S C 0.176 174.779 174.600 0.005 0.000 1.113 77 S CA -0.419 57.897 58.200 0.193 0.000 1.013 77 S CB 1.586 64.860 63.200 0.122 0.000 1.076 77 S HN 0.242 nan 8.310 nan 0.000 0.534 78 T N 0.160 114.574 114.554 -0.233 0.000 2.828 78 T HA 0.601 4.952 4.350 0.002 0.000 0.290 78 T C -0.001 174.638 174.700 -0.102 0.000 1.019 78 T CA -0.643 61.247 62.100 -0.350 0.000 1.031 78 T CB 0.070 68.722 68.868 -0.360 0.000 1.001 78 T HN 0.717 nan 8.240 nan 0.000 0.531 79 M N 1.341 120.909 119.600 -0.053 0.000 2.550 79 M HA 0.397 4.878 4.480 0.002 0.000 0.292 79 M C -0.129 176.197 176.300 0.042 0.000 1.221 79 M CA -0.947 54.366 55.300 0.022 0.000 0.873 79 M CB 2.627 35.268 32.600 0.068 0.000 1.727 79 M HN 0.729 nan 8.290 nan 0.000 0.459 80 S N 3.299 119.041 115.700 0.070 0.000 2.474 80 S HA 0.648 5.119 4.470 0.002 0.000 0.276 80 S C -0.627 174.083 174.600 0.183 0.000 1.227 80 S CA -0.671 57.584 58.200 0.093 0.000 1.050 80 S CB -0.186 63.061 63.200 0.079 0.000 0.939 80 S HN 0.580 nan 8.310 nan 0.000 0.490 81 I N 1.670 122.335 120.570 0.159 0.000 3.042 81 I HA 0.691 4.862 4.170 0.002 0.000 0.310 81 I C -0.970 175.238 176.117 0.152 0.000 1.117 81 I CA -0.833 60.561 61.300 0.158 0.000 1.003 81 I CB 2.358 40.407 38.000 0.080 0.000 1.228 81 I HN 0.342 nan 8.210 nan 0.000 0.443 82 T N 1.924 116.558 114.554 0.133 0.000 2.840 82 T HA 0.303 4.654 4.350 0.002 0.000 0.287 82 T C -1.053 173.712 174.700 0.108 0.000 0.991 82 T CA -0.167 62.011 62.100 0.130 0.000 0.964 82 T CB 1.227 70.195 68.868 0.166 0.000 0.954 82 T HN 0.740 nan 8.240 nan 0.000 0.438 83 D N 1.558 122.004 120.400 0.076 0.000 2.225 83 D HA 0.443 5.084 4.640 0.002 0.000 0.248 83 D C -0.733 175.628 176.300 0.102 0.000 1.096 83 D CA -0.333 53.697 54.000 0.051 0.000 0.863 83 D CB 0.598 41.425 40.800 0.044 0.000 1.156 83 D HN 0.475 nan 8.370 nan 0.000 0.450 84 c N 4.844 123.496 118.600 0.087 0.000 2.319 84 c HA 0.595 5.166 4.570 0.002 0.000 0.323 84 c C -0.354 173.846 174.090 0.184 0.000 1.277 84 c CA -0.868 55.539 56.329 0.130 0.000 1.517 84 c CB 0.128 42.652 42.510 0.022 0.000 2.206 84 c HN 0.559 nan 8.230 nan 0.000 0.486 85 R N 2.019 122.682 120.500 0.273 0.000 2.561 85 R HA 0.417 4.758 4.340 0.002 0.000 0.297 85 R C -0.538 175.903 176.300 0.236 0.000 0.969 85 R CA -0.554 55.691 56.100 0.241 0.000 0.879 85 R CB 1.947 32.322 30.300 0.125 0.000 1.178 85 R HN 0.734 nan 8.270 nan 0.000 0.445 86 E N 2.084 122.350 120.200 0.110 0.000 2.413 86 E HA -0.010 4.341 4.350 0.002 0.000 0.263 86 E C -0.047 176.478 176.600 -0.125 0.000 1.015 86 E CA 0.347 56.607 56.400 -0.233 0.000 0.916 86 E CB 0.870 30.444 29.700 -0.210 0.000 0.947 86 E HN 0.548 nan 8.360 nan 0.000 0.440 87 T N 0.179 114.630 114.554 -0.172 0.000 2.912 87 T HA 0.332 4.683 4.350 0.002 0.000 0.280 87 T C 1.311 175.966 174.700 -0.075 0.000 0.989 87 T CA -0.376 61.675 62.100 -0.082 0.000 0.995 87 T CB 1.613 70.444 68.868 -0.062 0.000 1.077 87 T HN 0.458 nan 8.240 nan 0.000 0.531 88 G N 0.295 109.070 108.800 -0.041 0.000 2.462 88 G HA2 -0.131 3.830 3.960 0.002 0.000 0.220 88 G HA3 -0.131 3.830 3.960 0.002 0.000 0.220 88 G C 1.309 176.187 174.900 -0.038 0.000 1.121 88 G CA 0.608 45.689 45.100 -0.032 0.000 0.758 88 G HN 0.711 nan 8.290 nan 0.000 0.559 89 S N -0.255 115.418 115.700 -0.045 0.000 2.605 89 S HA 0.249 4.720 4.470 0.002 0.000 0.217 89 S C 1.046 175.610 174.600 -0.060 0.000 0.958 89 S CA -0.253 57.921 58.200 -0.042 0.000 0.919 89 S CB 0.294 63.474 63.200 -0.034 0.000 0.780 89 S HN 0.287 nan 8.310 nan 0.000 0.507 90 S N 2.807 118.451 115.700 -0.092 0.000 2.533 90 S HA 0.231 4.702 4.470 0.002 0.000 0.282 90 S C -0.226 174.337 174.600 -0.061 0.000 1.304 90 S CA -0.060 58.067 58.200 -0.122 0.000 1.063 90 S CB 0.181 63.247 63.200 -0.224 0.000 0.881 90 S HN 0.284 nan 8.310 nan 0.000 0.493 91 K N 4.946 125.322 120.400 -0.040 0.000 2.687 91 K HA 0.082 4.403 4.320 0.002 0.000 0.249 91 K C -1.474 175.144 176.600 0.031 0.000 0.994 91 K CA -0.609 55.683 56.287 0.008 0.000 0.913 91 K CB 0.795 33.296 32.500 0.002 0.000 1.202 91 K HN 0.779 nan 8.250 nan 0.000 0.460 92 Y N 6.217 126.502 120.300 -0.024 0.000 2.895 92 Y HA -0.052 4.497 4.550 -0.001 0.000 0.334 92 Y C -1.416 174.480 175.900 -0.007 0.000 1.261 92 Y CA -0.196 57.898 58.100 -0.010 0.000 1.560 92 Y CB 0.857 39.315 38.460 -0.003 0.000 1.253 92 Y HN 0.485 nan 8.280 nan 0.000 0.582 93 P HA 0.019 nan 4.420 nan 0.000 0.255 93 P C -0.823 176.220 177.300 -0.429 0.000 1.248 93 P CA 0.466 62.916 63.100 -1.083 0.000 0.807 93 P CB 0.321 31.511 31.700 -0.850 0.000 1.150 94 N N 0.654 119.221 118.700 -0.222 0.000 3.229 94 N HA 0.095 4.836 4.740 0.002 0.000 0.275 94 N C -0.174 175.287 175.510 -0.081 0.000 1.225 94 N CA -0.140 52.839 53.050 -0.119 0.000 1.119 94 N CB -0.306 38.131 38.487 -0.083 0.000 1.392 94 N HN 0.099 nan 8.380 nan 0.000 0.520 95 c N 1.085 119.652 118.600 -0.054 0.000 2.662 95 c HA 0.583 5.154 4.570 0.002 0.000 0.420 95 c C 1.108 175.138 174.090 -0.101 0.000 1.314 95 c CA -0.643 55.653 56.329 -0.055 0.000 1.963 95 c CB -0.557 42.021 42.510 0.114 0.000 2.686 95 c HN 0.624 nan 8.230 nan 0.000 0.609 96 A N 2.686 125.297 122.820 -0.348 0.000 2.393 96 A HA 0.845 5.166 4.320 0.002 0.000 0.306 96 A C -1.463 175.788 177.584 -0.555 0.000 1.050 96 A CA -0.382 51.502 52.037 -0.255 0.000 0.724 96 A CB 0.797 19.720 19.000 -0.127 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 0.357 120.672 120.300 0.025 0.000 2.545 97 Y HA 0.573 5.123 4.550 0.000 0.000 0.348 97 Y C 0.181 176.107 175.900 0.043 0.000 1.002 97 Y CA -0.731 57.392 58.100 0.038 0.000 1.039 97 Y CB 2.219 40.711 38.460 0.054 0.000 1.271 97 Y HN 0.684 nan 8.280 nan 0.000 0.467 98 K N 1.104 121.625 120.400 0.202 0.000 2.185 98 K HA 0.473 4.794 4.320 0.002 0.000 0.269 98 K C -1.054 175.644 176.600 0.164 0.000 0.987 98 K CA -0.337 56.033 56.287 0.138 0.000 0.865 98 K CB 0.923 33.479 32.500 0.093 0.000 1.090 98 K HN 0.726 nan 8.250 nan 0.000 0.450 99 T N 2.924 117.562 114.554 0.140 0.000 2.767 99 T HA 0.252 4.603 4.350 0.002 0.000 0.288 99 T C -0.788 173.963 174.700 0.085 0.000 0.963 99 T CA -0.226 61.957 62.100 0.139 0.000 1.019 99 T CB 1.273 70.231 68.868 0.149 0.000 0.923 99 T HN 0.524 nan 8.240 nan 0.000 0.468 100 T N 4.363 118.963 114.554 0.075 0.000 2.879 100 T HA 0.369 4.720 4.350 0.002 0.000 0.290 100 T C -0.487 174.228 174.700 0.026 0.000 0.993 100 T CA -0.914 61.212 62.100 0.044 0.000 0.975 100 T CB 1.423 70.321 68.868 0.049 0.000 0.981 100 T HN 0.534 nan 8.240 nan 0.000 0.439 101 Q N 1.565 121.364 119.800 -0.002 0.000 2.222 101 Q HA 0.855 5.196 4.340 0.002 0.000 0.252 101 Q C -0.536 175.463 176.000 -0.002 0.000 0.926 101 Q CA -1.076 54.714 55.803 -0.021 0.000 0.899 101 Q CB 1.934 30.628 28.738 -0.073 0.000 1.250 101 Q HN 0.762 nan 8.270 nan 0.000 0.441 102 A N 1.969 124.795 122.820 0.010 0.000 2.581 102 A HA 0.672 4.993 4.320 0.002 0.000 0.290 102 A C -1.627 175.968 177.584 0.018 0.000 1.119 102 A CA -0.828 51.218 52.037 0.016 0.000 0.670 102 A CB 1.730 20.750 19.000 0.032 0.000 1.280 102 A HN 0.711 nan 8.150 nan 0.000 0.425 103 N N 0.032 118.738 118.700 0.009 0.000 2.540 103 N HA 0.533 5.274 4.740 0.002 0.000 0.275 103 N C -1.106 174.389 175.510 -0.026 0.000 1.053 103 N CA -0.295 52.751 53.050 -0.007 0.000 0.876 103 N CB 0.922 39.396 38.487 -0.022 0.000 1.284 103 N HN 0.592 nan 8.380 nan 0.000 0.518 104 K N 0.888 121.273 120.400 -0.025 0.000 2.499 104 K HA 0.362 4.683 4.320 0.002 0.000 0.277 104 K C -1.223 175.327 176.600 -0.083 0.000 1.025 104 K CA -0.896 55.363 56.287 -0.046 0.000 0.900 104 K CB 1.221 33.758 32.500 0.062 0.000 1.494 104 K HN 0.406 nan 8.250 nan 0.000 0.442 105 H N 0.799 119.900 119.070 0.052 0.000 2.582 105 H HA 0.288 4.845 4.556 0.002 0.000 0.345 105 H C 0.054 175.393 175.328 0.019 0.000 1.104 105 H CA -0.406 55.664 56.048 0.036 0.000 1.390 105 H CB 0.524 30.299 29.762 0.023 0.000 1.461 105 H HN 0.412 nan 8.280 nan 0.000 0.551 106 I N 0.293 120.924 120.570 0.102 0.000 2.707 106 I HA 0.543 4.714 4.170 0.002 0.000 0.309 106 I C -0.740 175.279 176.117 -0.164 0.000 1.001 106 I CA -0.849 60.428 61.300 -0.039 0.000 1.129 106 I CB 1.603 39.613 38.000 0.017 0.000 1.308 106 I HN 0.422 nan 8.210 nan 0.000 0.466 107 I N 5.598 125.937 120.570 -0.385 0.000 2.439 107 I HA 0.468 4.639 4.170 0.002 0.000 0.285 107 I C -0.425 175.421 176.117 -0.451 0.000 1.021 107 I CA -0.849 60.266 61.300 -0.309 0.000 1.091 107 I CB 1.922 39.789 38.000 -0.221 0.000 1.242 107 I HN 0.574 nan 8.210 nan 0.000 0.439 108 V N 2.634 122.388 119.914 -0.267 0.000 3.074 108 V HA 0.960 5.081 4.120 0.002 0.000 0.314 108 V C -0.192 175.858 176.094 -0.073 0.000 1.117 108 V CA -0.762 61.399 62.300 -0.232 0.000 1.014 108 V CB 1.818 33.502 31.823 -0.231 0.000 1.057 108 V HN 0.723 nan 8.190 nan 0.000 0.438 109 A N 0.943 123.757 122.820 -0.011 0.000 2.317 109 A HA 0.812 5.133 4.320 0.002 0.000 0.327 109 A C -0.269 177.260 177.584 -0.092 0.000 1.178 109 A CA -0.383 51.671 52.037 0.029 0.000 0.817 109 A CB 0.767 19.832 19.000 0.108 0.000 1.189 109 A HN 1.147 nan 8.150 nan 0.000 0.489 110 c N 1.101 119.616 118.600 -0.141 0.000 2.529 110 c HA 0.881 5.452 4.570 0.002 0.000 0.329 110 c C 0.132 173.979 174.090 -0.404 0.000 1.194 110 c CA -0.433 55.603 56.329 -0.489 0.000 1.779 110 c CB 1.079 42.939 42.510 -1.084 0.000 2.322 110 c HN 0.982 nan 8.230 nan 0.000 0.500 111 E N -0.176 119.813 120.200 -0.352 0.000 2.423 111 E HA 0.581 4.932 4.350 0.002 0.000 0.280 111 E C -0.182 176.470 176.600 0.086 0.000 1.030 111 E CA -0.045 56.366 56.400 0.019 0.000 0.812 111 E CB 2.279 31.992 29.700 0.021 0.000 1.313 111 E HN 1.304 nan 8.360 nan 0.000 0.456 112 G N 1.805 110.723 108.800 0.197 0.000 2.698 112 G HA2 -0.196 3.765 3.960 0.002 0.000 0.225 112 G HA3 -0.196 3.765 3.960 0.002 0.000 0.225 112 G C -0.955 174.043 174.900 0.163 0.000 1.345 112 G CA -0.310 44.871 45.100 0.135 0.000 0.871 112 G HN 0.496 nan 8.290 nan 0.000 0.540 113 N N 1.050 119.801 118.700 0.085 0.000 2.571 113 N HA 0.440 5.181 4.740 0.002 0.000 0.286 113 N C -2.218 173.315 175.510 0.039 0.000 1.138 113 N CA -0.781 52.305 53.050 0.060 0.000 0.859 113 N CB 1.407 39.912 38.487 0.030 0.000 1.414 113 N HN 0.677 nan 8.380 nan 0.000 0.529 114 P HA 0.081 nan 4.420 nan 0.000 0.269 114 P C -0.776 176.582 177.300 0.097 0.000 1.215 114 P CA -0.036 63.095 63.100 0.052 0.000 0.780 114 P CB 0.477 32.193 31.700 0.026 0.000 0.898 115 Y N 2.554 122.816 120.300 -0.062 0.000 2.624 115 Y HA 0.306 4.857 4.550 0.002 0.000 0.354 115 Y C 0.280 176.109 175.900 -0.117 0.000 1.051 115 Y CA -0.608 57.441 58.100 -0.085 0.000 1.377 115 Y CB -0.456 37.941 38.460 -0.104 0.000 1.168 115 Y HN 0.214 nan 8.280 nan 0.000 0.525 116 V N 4.188 123.956 119.914 -0.244 0.000 3.113 116 V HA 0.777 4.898 4.120 0.002 0.000 0.316 116 V C -2.862 172.971 176.094 -0.435 0.000 1.125 116 V CA -3.347 58.770 62.300 -0.305 0.000 1.026 116 V CB 1.940 33.658 31.823 -0.175 0.000 1.080 116 V HN 0.436 nan 8.190 nan 0.000 0.444 117 P HA 0.341 nan 4.420 nan 0.000 0.276 117 P C 0.371 177.259 177.300 -0.687 0.000 1.230 117 P CA 0.137 62.796 63.100 -0.734 0.000 0.776 117 P CB 1.189 32.145 31.700 -1.240 0.000 0.888 118 V N -0.494 119.207 119.914 -0.354 0.000 3.485 118 V HA 0.359 4.480 4.120 0.002 0.000 0.280 118 V C 0.047 176.307 176.094 0.277 0.000 1.495 118 V CA 0.296 62.579 62.300 -0.029 0.000 1.018 118 V CB -0.834 30.994 31.823 0.007 0.000 0.818 118 V HN 0.579 nan 8.190 nan 0.000 0.436 119 H N -0.228 118.914 119.070 0.120 0.000 2.954 119 H HA 0.593 5.150 4.556 0.001 0.000 0.361 119 H C -1.864 173.617 175.328 0.255 0.000 1.122 119 H CA -0.912 55.293 56.048 0.261 0.000 1.217 119 H CB 1.952 31.780 29.762 0.110 0.000 1.776 119 H HN 0.133 nan 8.280 nan 0.000 0.533 120 F N 5.563 125.256 119.950 -0.428 0.000 2.390 120 F HA 0.279 4.807 4.527 0.002 0.000 0.361 120 F C 0.767 176.086 175.800 -0.802 0.000 1.124 120 F CA 0.023 57.688 58.000 -0.558 0.000 1.149 120 F CB 0.503 38.863 39.000 -1.066 0.000 1.160 120 F HN 0.732 nan 8.300 nan 0.000 0.501 121 N N 3.498 121.762 118.700 -0.727 0.000 2.368 121 N HA 0.261 5.002 4.740 0.002 0.000 0.178 121 N C -0.234 175.173 175.510 -0.171 0.000 1.021 121 N CA 0.849 53.704 53.050 -0.325 0.000 0.875 121 N CB 0.367 38.797 38.487 -0.095 0.000 1.020 121 N HN 0.645 nan 8.380 nan 0.000 0.433 122 A N -0.219 122.397 122.820 -0.340 0.000 2.490 122 A HA 0.446 4.767 4.320 0.002 0.000 0.292 122 A C -1.520 176.008 177.584 -0.094 0.000 1.047 122 A CA -0.494 51.501 52.037 -0.072 0.000 0.632 122 A CB 0.766 19.741 19.000 -0.043 0.000 1.323 122 A HN 0.161 nan 8.150 nan 0.000 0.448 123 S N -0.494 115.263 115.700 0.095 0.000 2.538 123 S HA 0.878 5.349 4.470 0.002 0.000 0.288 123 S C -0.291 174.366 174.600 0.095 0.000 1.108 123 S CA 0.022 58.298 58.200 0.127 0.000 0.971 123 S CB 1.015 64.359 63.200 0.241 0.000 1.041 123 S HN 2.300 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 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