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 1c0b_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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 2 E N 0.010 120.222 120.200 0.020 0.000 2.606 2 E HA 0.229 4.439 4.350 -0.233 0.000 0.224 2 E C 0.049 176.666 176.600 0.028 0.000 0.930 2 E CA 0.833 57.245 56.400 0.020 0.000 1.125 2 E CB 1.277 30.985 29.700 0.013 0.000 1.123 2 E HN 0.187 nan 8.360 nan 0.000 0.522 3 T N -1.245 113.331 114.554 0.038 0.000 3.245 3 T HA 0.237 4.448 4.350 -0.233 0.000 0.261 3 T C 1.666 176.405 174.700 0.065 0.000 0.842 3 T CA 0.274 62.401 62.100 0.044 0.000 0.858 3 T CB 0.128 69.017 68.868 0.035 0.000 1.262 3 T HN 0.130 nan 8.240 nan 0.000 0.587 4 A N 1.777 124.639 122.820 0.071 0.000 1.861 4 A HA 0.637 4.817 4.320 -0.233 0.000 0.212 4 A C 2.516 180.185 177.584 0.141 0.000 1.199 4 A CA 1.429 53.528 52.037 0.104 0.000 0.613 4 A CB -1.120 17.932 19.000 0.088 0.000 0.846 4 A HN 0.560 nan 8.150 nan 0.000 0.446 5 A N -0.245 122.638 122.820 0.104 0.000 2.019 5 A HA 0.216 4.397 4.320 -0.233 0.000 0.219 5 A C 2.326 180.002 177.584 0.154 0.000 1.164 5 A CA 1.915 54.021 52.037 0.115 0.000 0.644 5 A CB -0.672 18.364 19.000 0.060 0.000 0.805 5 A HN 0.925 nan 8.150 nan 0.000 0.449 6 A N -0.638 122.251 122.820 0.115 0.000 1.903 6 A HA 0.061 4.242 4.320 -0.233 0.000 0.213 6 A C 2.012 179.657 177.584 0.102 0.000 1.185 6 A CA 1.655 53.749 52.037 0.096 0.000 0.628 6 A CB -0.264 18.773 19.000 0.061 0.000 0.830 6 A HN 0.291 nan 8.150 nan 0.000 0.446 7 K N -0.459 120.009 120.400 0.115 0.000 2.032 7 K HA -0.096 4.084 4.320 -0.233 0.000 0.209 7 K C 1.537 178.222 176.600 0.141 0.000 1.048 7 K CA 1.494 57.845 56.287 0.107 0.000 0.927 7 K CB -0.799 31.775 32.500 0.124 0.000 0.712 7 K HN 0.499 nan 8.250 nan 0.000 0.441 8 F N 1.909 121.920 119.950 0.102 0.000 2.146 8 F HA -0.170 4.242 4.527 -0.192 0.000 0.298 8 F C 2.129 178.001 175.800 0.120 0.000 1.096 8 F CA 1.956 60.063 58.000 0.177 0.000 1.275 8 F CB -0.323 38.778 39.000 0.169 0.000 1.008 8 F HN 0.251 nan 8.300 nan 0.000 0.480 9 E N 0.168 120.547 120.200 0.299 0.000 2.150 9 E HA -0.226 3.985 4.350 -0.233 0.000 0.193 9 E C 2.400 179.000 176.600 -0.000 0.000 0.985 9 E CA 1.206 57.706 56.400 0.167 0.000 0.814 9 E CB -0.584 29.225 29.700 0.182 0.000 0.752 9 E HN 0.412 nan 8.360 nan 0.000 0.466 10 R N 0.248 120.734 120.500 -0.023 0.000 2.073 10 R HA -0.165 4.035 4.340 -0.233 0.000 0.234 10 R C 2.182 178.388 176.300 -0.157 0.000 1.134 10 R CA 2.184 58.248 56.100 -0.061 0.000 0.952 10 R CB -0.083 30.190 30.300 -0.045 0.000 0.850 10 R HN 0.331 nan 8.270 nan 0.000 0.433 11 Q N -1.522 118.050 119.800 -0.380 0.000 2.123 11 Q HA -0.048 4.152 4.340 -0.233 0.000 0.196 11 Q C 1.550 176.851 176.000 -1.165 0.000 0.958 11 Q CA 1.131 56.477 55.803 -0.761 0.000 0.841 11 Q CB 0.286 28.409 28.738 -1.025 0.000 0.915 11 Q HN 0.533 nan 8.270 nan 0.000 0.455 12 H N -1.880 116.730 119.070 -0.767 0.000 2.705 12 H HA 0.260 4.618 4.556 -0.330 0.000 0.269 12 H C 0.113 175.153 175.328 -0.481 0.000 0.998 12 H CA 0.121 55.592 56.048 -0.963 0.000 1.193 12 H CB 0.744 29.616 29.762 -1.482 0.000 1.485 12 H HN 0.172 nan 8.280 nan 0.000 0.521 13 M N 1.291 120.813 119.600 -0.129 0.000 2.300 13 M HA 0.189 4.529 4.480 -0.233 0.000 0.348 13 M C -0.796 175.559 176.300 0.092 0.000 1.151 13 M CA -0.124 55.200 55.300 0.040 0.000 1.046 13 M CB 1.846 34.512 32.600 0.111 0.000 1.647 13 M HN -0.015 nan 8.290 nan 0.000 0.451 14 D N 0.971 121.390 120.400 0.032 0.000 2.668 14 D HA 0.209 4.710 4.640 -0.233 0.000 0.247 14 D C -0.751 175.548 176.300 -0.002 0.000 1.268 14 D CA 0.069 54.054 54.000 -0.025 0.000 0.842 14 D CB 0.825 41.557 40.800 -0.114 0.000 1.399 14 D HN 0.355 nan 8.370 nan 0.000 0.530 15 S N 0.367 116.091 115.700 0.041 0.000 3.149 15 S HA 0.130 4.461 4.470 -0.233 0.000 0.228 15 S C 1.120 175.756 174.600 0.059 0.000 1.393 15 S CA -0.031 58.207 58.200 0.063 0.000 1.224 15 S CB 0.138 63.378 63.200 0.066 0.000 1.112 15 S HN 0.431 nan 8.310 nan 0.000 0.502 16 S N 0.153 115.893 115.700 0.067 0.000 2.649 16 S HA 0.210 4.540 4.470 -0.233 0.000 0.246 16 S C 0.469 175.112 174.600 0.072 0.000 1.057 16 S CA -0.149 58.086 58.200 0.059 0.000 1.051 16 S CB 0.735 63.962 63.200 0.045 0.000 1.018 16 S HN 0.372 nan 8.310 nan 0.000 0.569 17 T N -0.172 114.449 114.554 0.111 0.000 2.909 17 T HA 0.527 4.737 4.350 -0.233 0.000 0.299 17 T C 0.343 175.105 174.700 0.104 0.000 1.073 17 T CA -0.267 61.892 62.100 0.098 0.000 0.999 17 T CB 1.863 70.793 68.868 0.104 0.000 1.098 17 T HN -0.028 nan 8.240 nan 0.000 0.477 18 S N 1.760 117.467 115.700 0.012 0.000 2.481 18 S HA 0.451 4.782 4.470 -0.233 0.000 0.231 18 S C 0.764 175.263 174.600 -0.168 0.000 0.996 18 S CA 0.927 59.115 58.200 -0.021 0.000 0.942 18 S CB -0.245 62.940 63.200 -0.026 0.000 0.768 18 S HN 0.907 nan 8.310 nan 0.000 0.520 19 A N -0.183 122.433 122.820 -0.340 0.000 3.865 19 A HA 0.879 5.059 4.320 -0.233 0.000 0.284 19 A C -1.663 175.398 177.584 -0.871 0.000 1.105 19 A CA -0.084 51.496 52.037 -0.763 0.000 0.605 19 A CB 0.342 19.100 19.000 -0.403 0.000 1.594 19 A HN 0.782 nan 8.150 nan 0.000 0.741 20 A N -0.607 121.810 122.820 -0.673 0.000 2.495 20 A HA 0.610 4.790 4.320 -0.233 0.000 0.297 20 A C -0.719 176.705 177.584 -0.265 0.000 1.036 20 A CA 0.681 52.393 52.037 -0.541 0.000 0.982 20 A CB 0.423 18.741 19.000 -1.138 0.000 1.476 20 A HN 1.652 nan 8.150 nan 0.000 0.393 21 S N 2.052 117.670 115.700 -0.137 0.000 2.252 21 S HA 0.733 5.064 4.470 -0.233 0.000 0.180 21 S C -0.324 174.272 174.600 -0.006 0.000 1.534 21 S CA 0.468 58.630 58.200 -0.064 0.000 1.141 21 S CB -0.484 62.680 63.200 -0.060 0.000 1.122 21 S HN 2.323 nan 8.310 nan 0.000 0.475 22 S N 1.017 116.736 115.700 0.031 0.000 2.769 22 S HA 0.110 4.441 4.470 -0.233 0.000 0.283 22 S C 0.399 175.064 174.600 0.108 0.000 0.936 22 S CA -0.087 58.150 58.200 0.062 0.000 0.893 22 S CB 0.260 63.494 63.200 0.057 0.000 1.125 22 S HN 0.279 nan 8.310 nan 0.000 0.464 23 S N 1.183 116.940 115.700 0.094 0.000 2.474 23 S HA -0.110 4.220 4.470 -0.233 0.000 0.235 23 S C 1.699 176.365 174.600 0.110 0.000 0.997 23 S CA 1.615 59.883 58.200 0.114 0.000 0.949 23 S CB -0.859 62.396 63.200 0.092 0.000 0.766 23 S HN 0.677 nan 8.310 nan 0.000 0.517 24 N N 0.864 119.617 118.700 0.089 0.000 2.069 24 N HA -0.207 4.394 4.740 -0.233 0.000 0.191 24 N C 1.513 177.052 175.510 0.049 0.000 1.031 24 N CA 1.930 55.017 53.050 0.062 0.000 0.852 24 N CB -0.898 37.620 38.487 0.051 0.000 1.018 24 N HN 0.592 nan 8.380 nan 0.000 0.423 25 Y N 1.408 121.698 120.300 -0.018 0.000 2.002 25 Y HA -0.342 4.044 4.550 -0.274 0.000 0.268 25 Y C 2.836 178.682 175.900 -0.090 0.000 1.177 25 Y CA 2.308 60.376 58.100 -0.054 0.000 1.111 25 Y CB -1.012 37.432 38.460 -0.026 0.000 0.952 25 Y HN 0.203 nan 8.280 nan 0.000 0.491 26 c N 1.072 119.686 118.600 0.023 0.000 2.398 26 c HA -0.247 4.184 4.570 -0.233 0.000 0.276 26 c C 2.642 176.670 174.090 -0.103 0.000 1.222 26 c CA 1.552 57.846 56.329 -0.059 0.000 1.746 26 c CB -1.465 41.128 42.510 0.139 0.000 2.039 26 c HN 0.672 nan 8.230 nan 0.000 0.470 27 N N 0.601 119.321 118.700 0.034 0.000 2.084 27 N HA -0.184 4.416 4.740 -0.233 0.000 0.190 27 N C 1.910 177.399 175.510 -0.034 0.000 1.030 27 N CA 1.844 54.945 53.050 0.085 0.000 0.849 27 N CB -0.657 37.886 38.487 0.093 0.000 1.012 27 N HN 0.795 nan 8.380 nan 0.000 0.423 28 Q N 0.248 119.974 119.800 -0.123 0.000 2.046 28 Q HA -0.072 4.128 4.340 -0.233 0.000 0.200 28 Q C 1.913 177.754 176.000 -0.265 0.000 0.975 28 Q CA 1.198 56.901 55.803 -0.166 0.000 0.836 28 Q CB -0.153 28.485 28.738 -0.167 0.000 0.896 28 Q HN 0.105 nan 8.270 nan 0.000 0.428 29 M N 0.355 119.672 119.600 -0.473 0.000 2.067 29 M HA -0.103 4.237 4.480 -0.233 0.000 0.260 29 M C 2.292 178.368 176.300 -0.374 0.000 1.069 29 M CA 1.501 56.415 55.300 -0.643 0.000 1.117 29 M CB -0.897 30.913 32.600 -1.318 0.000 1.334 29 M HN 0.386 nan 8.290 nan 0.000 0.407 30 M N -0.303 119.130 119.600 -0.278 0.000 2.144 30 M HA -0.213 4.127 4.480 -0.233 0.000 0.260 30 M C 2.048 178.309 176.300 -0.065 0.000 1.067 30 M CA 1.515 56.726 55.300 -0.148 0.000 1.095 30 M CB -1.338 31.097 32.600 -0.274 0.000 1.365 30 M HN 0.275 nan 8.290 nan 0.000 0.406 31 K N 0.183 120.547 120.400 -0.060 0.000 2.001 31 K HA -0.069 4.111 4.320 -0.233 0.000 0.208 31 K C 2.136 178.698 176.600 -0.062 0.000 1.048 31 K CA 1.549 57.815 56.287 -0.035 0.000 0.932 31 K CB 0.054 32.538 32.500 -0.027 0.000 0.715 31 K HN 0.260 nan 8.250 nan 0.000 0.437 32 S N 1.423 117.057 115.700 -0.108 0.000 2.377 32 S HA -0.139 4.191 4.470 -0.233 0.000 0.224 32 S C 1.426 175.974 174.600 -0.087 0.000 1.042 32 S CA 1.255 59.389 58.200 -0.111 0.000 1.086 32 S CB -0.354 62.746 63.200 -0.168 0.000 0.995 32 S HN 0.279 nan 8.310 nan 0.000 0.428 33 R N 2.172 122.614 120.500 -0.096 0.000 2.389 33 R HA 0.167 4.368 4.340 -0.233 0.000 0.210 33 R C -0.043 176.235 176.300 -0.038 0.000 1.157 33 R CA -0.118 55.950 56.100 -0.053 0.000 1.169 33 R CB -1.767 28.526 30.300 -0.012 0.000 1.004 33 R HN 0.352 nan 8.270 nan 0.000 0.482 34 N N 0.660 119.339 118.700 -0.036 0.000 2.693 34 N HA -0.215 4.385 4.740 -0.233 0.000 0.250 34 N C 0.553 176.057 175.510 -0.010 0.000 1.033 34 N CA 0.520 53.559 53.050 -0.019 0.000 0.747 34 N CB -0.921 37.556 38.487 -0.015 0.000 0.964 34 N HN 0.339 nan 8.380 nan 0.000 0.540 35 L N -0.510 120.704 121.223 -0.014 0.000 2.478 35 L HA -0.051 4.149 4.340 -0.233 0.000 0.223 35 L C 2.182 179.073 176.870 0.034 0.000 1.140 35 L CA 1.473 56.305 54.840 -0.014 0.000 0.842 35 L CB -0.039 41.990 42.059 -0.051 0.000 0.953 35 L HN 0.349 nan 8.230 nan 0.000 0.452 36 T N -4.394 110.196 114.554 0.060 0.000 3.057 36 T HA -0.040 4.171 4.350 -0.233 0.000 0.254 36 T C 1.000 175.736 174.700 0.060 0.000 1.094 36 T CA -0.351 61.807 62.100 0.097 0.000 1.088 36 T CB -0.087 68.855 68.868 0.122 0.000 0.934 36 T HN 0.021 nan 8.240 nan 0.000 0.497 37 K N 2.203 122.624 120.400 0.035 0.000 2.476 37 K HA -0.141 4.039 4.320 -0.233 0.000 0.273 37 K C 0.226 176.846 176.600 0.033 0.000 1.056 37 K CA 1.091 57.393 56.287 0.024 0.000 1.150 37 K CB -0.041 32.465 32.500 0.011 0.000 0.838 37 K HN 0.370 nan 8.250 nan 0.000 0.486 38 D N 1.077 121.497 120.400 0.034 0.000 3.737 38 D HA -0.288 4.212 4.640 -0.233 0.000 0.202 38 D C 0.135 176.476 176.300 0.069 0.000 1.425 38 D CA 1.768 55.796 54.000 0.046 0.000 2.310 38 D CB -0.367 40.455 40.800 0.037 0.000 1.268 38 D HN 0.642 nan 8.370 nan 0.000 0.410 39 R N 0.479 121.017 120.500 0.063 0.000 2.659 39 R HA 0.404 4.605 4.340 -0.233 0.000 0.290 39 R C -1.122 175.224 176.300 0.076 0.000 1.253 39 R CA -0.323 55.819 56.100 0.072 0.000 1.010 39 R CB 0.874 31.209 30.300 0.059 0.000 1.236 39 R HN 0.358 nan 8.270 nan 0.000 0.413 40 c N 3.400 122.059 118.600 0.098 0.000 2.576 40 c HA 0.384 4.814 4.570 -0.233 0.000 0.401 40 c C 0.296 174.480 174.090 0.158 0.000 1.314 40 c CA -1.139 55.279 56.329 0.149 0.000 1.855 40 c CB -0.486 42.157 42.510 0.221 0.000 2.537 40 c HN 0.719 nan 8.230 nan 0.000 0.578 41 K N 3.481 123.967 120.400 0.143 0.000 2.355 41 K HA 0.211 4.391 4.320 -0.233 0.000 0.270 41 K C -1.763 174.960 176.600 0.204 0.000 1.003 41 K CA -0.763 55.596 56.287 0.120 0.000 0.957 41 K CB 0.110 32.642 32.500 0.053 0.000 0.939 41 K HN 0.329 nan 8.250 nan 0.000 0.482 42 P HA -0.179 nan 4.420 nan 0.000 0.215 42 P C 0.241 177.674 177.300 0.222 0.000 1.157 42 P CA 0.887 64.085 63.100 0.162 0.000 0.868 42 P CB 0.181 31.937 31.700 0.092 0.000 0.788 43 V N -1.772 118.226 119.914 0.139 0.000 2.851 43 V HA 0.720 4.700 4.120 -0.233 0.000 0.307 43 V C -1.908 174.196 176.094 0.016 0.000 1.129 43 V CA -0.870 61.492 62.300 0.103 0.000 0.932 43 V CB 2.034 33.915 31.823 0.097 0.000 1.024 43 V HN -0.043 nan 8.190 nan 0.000 0.426 44 N N 2.395 121.057 118.700 -0.064 0.000 2.264 44 N HA 0.718 5.318 4.740 -0.233 0.000 0.288 44 N C -1.017 174.335 175.510 -0.263 0.000 1.094 44 N CA 0.178 53.095 53.050 -0.221 0.000 0.817 44 N CB 2.534 40.780 38.487 -0.403 0.000 1.604 44 N HN 1.065 nan 8.380 nan 0.000 0.473 45 T N 0.757 115.089 114.554 -0.370 0.000 2.794 45 T HA 0.604 4.814 4.350 -0.233 0.000 0.280 45 T C -1.025 173.280 174.700 -0.658 0.000 0.987 45 T CA -0.380 61.501 62.100 -0.364 0.000 0.993 45 T CB -0.015 68.687 68.868 -0.276 0.000 0.939 45 T HN 0.221 nan 8.240 nan 0.000 0.449 46 F N 3.052 122.895 119.950 -0.178 0.000 2.427 46 F HA 0.539 5.005 4.527 -0.102 0.000 0.346 46 F C 0.078 175.745 175.800 -0.222 0.000 1.120 46 F CA -0.994 56.868 58.000 -0.230 0.000 1.033 46 F CB 1.958 40.862 39.000 -0.161 0.000 1.126 46 F HN 0.371 nan 8.300 nan 0.000 0.462 47 V N 3.982 123.848 119.914 -0.079 0.000 2.406 47 V HA 0.117 4.097 4.120 -0.233 0.000 0.272 47 V C 0.600 176.689 176.094 -0.009 0.000 1.043 47 V CA -0.558 61.746 62.300 0.008 0.000 0.915 47 V CB 0.596 32.458 31.823 0.064 0.000 0.988 47 V HN 0.744 nan 8.190 nan 0.000 0.466 48 H N 3.010 122.121 119.070 0.069 0.000 2.610 48 H HA 0.314 4.725 4.556 -0.241 0.000 0.302 48 H C 0.021 175.379 175.328 0.050 0.000 1.063 48 H CA -0.017 56.058 56.048 0.046 0.000 1.159 48 H CB 0.515 30.267 29.762 -0.016 0.000 1.427 48 H HN 0.646 nan 8.280 nan 0.000 0.553 49 E N 0.982 121.268 120.200 0.143 0.000 2.199 49 E HA 0.145 4.355 4.350 -0.233 0.000 0.269 49 E C -0.264 176.397 176.600 0.102 0.000 0.899 49 E CA -0.535 55.935 56.400 0.117 0.000 0.772 49 E CB 1.791 31.559 29.700 0.114 0.000 1.155 49 E HN 0.162 nan 8.360 nan 0.000 0.408 50 S N 2.876 118.626 115.700 0.084 0.000 2.631 50 S HA -0.159 4.171 4.470 -0.233 0.000 0.311 50 S C 1.276 175.927 174.600 0.084 0.000 1.254 50 S CA 0.113 58.357 58.200 0.074 0.000 1.039 50 S CB 0.266 63.501 63.200 0.059 0.000 0.753 50 S HN 0.649 nan 8.310 nan 0.000 0.494 51 L N 5.309 126.583 121.223 0.084 0.000 2.043 51 L HA -0.007 4.193 4.340 -0.233 0.000 0.212 51 L C 2.499 179.411 176.870 0.070 0.000 1.075 51 L CA 2.689 57.586 54.840 0.095 0.000 0.752 51 L CB -1.325 40.789 42.059 0.091 0.000 0.891 51 L HN 0.899 nan 8.230 nan 0.000 0.432 52 A N -0.189 122.664 122.820 0.055 0.000 1.892 52 A HA -0.274 3.906 4.320 -0.233 0.000 0.218 52 A C 2.001 179.610 177.584 0.042 0.000 1.188 52 A CA 2.087 54.149 52.037 0.042 0.000 0.631 52 A CB -1.093 17.930 19.000 0.037 0.000 0.822 52 A HN 0.624 nan 8.150 nan 0.000 0.447 53 D N -0.310 120.122 120.400 0.053 0.000 2.158 53 D HA -0.125 4.376 4.640 -0.233 0.000 0.197 53 D C 2.015 178.352 176.300 0.061 0.000 0.995 53 D CA 1.647 55.683 54.000 0.060 0.000 0.846 53 D CB -0.425 40.417 40.800 0.071 0.000 0.941 53 D HN 0.287 nan 8.370 nan 0.000 0.456 54 V N 1.125 121.081 119.914 0.069 0.000 2.488 54 V HA -0.200 3.781 4.120 -0.233 0.000 0.246 54 V C 2.395 178.485 176.094 -0.006 0.000 1.046 54 V CA 1.281 63.617 62.300 0.062 0.000 1.053 54 V CB -0.598 31.299 31.823 0.124 0.000 0.679 54 V HN 0.230 nan 8.190 nan 0.000 0.458 55 Q N 1.015 120.810 119.800 -0.008 0.000 2.167 55 Q HA -0.119 4.082 4.340 -0.233 0.000 0.202 55 Q C 2.397 178.363 176.000 -0.056 0.000 0.970 55 Q CA 1.594 57.373 55.803 -0.041 0.000 0.855 55 Q CB -0.570 28.165 28.738 -0.005 0.000 0.911 55 Q HN 0.604 nan 8.270 nan 0.000 0.438 56 A N 1.204 124.011 122.820 -0.023 0.000 1.986 56 A HA -0.161 4.019 4.320 -0.233 0.000 0.220 56 A C 2.382 179.935 177.584 -0.051 0.000 1.171 56 A CA 1.451 53.474 52.037 -0.023 0.000 0.640 56 A CB -0.815 18.200 19.000 0.025 0.000 0.811 56 A HN 0.235 nan 8.150 nan 0.000 0.451 57 V N -0.804 119.082 119.914 -0.048 0.000 2.594 57 V HA -0.318 3.662 4.120 -0.233 0.000 0.253 57 V C 2.452 178.450 176.094 -0.161 0.000 1.069 57 V CA 1.820 64.082 62.300 -0.062 0.000 1.082 57 V CB -1.103 30.709 31.823 -0.018 0.000 0.680 57 V HN 0.735 nan 8.190 nan 0.000 0.469 58 c N 0.724 119.154 118.600 -0.283 0.000 2.409 58 c HA -0.072 4.359 4.570 -0.233 0.000 0.288 58 c C 2.087 175.636 174.090 -0.902 0.000 1.395 58 c CA 1.183 57.127 56.329 -0.642 0.000 1.792 58 c CB -1.454 40.790 42.510 -0.444 0.000 1.847 58 c HN 0.711 nan 8.230 nan 0.000 0.534 59 S N -0.964 114.457 115.700 -0.464 0.000 2.668 59 S HA 0.334 4.664 4.470 -0.233 0.000 0.244 59 S C -0.016 174.540 174.600 -0.074 0.000 1.140 59 S CA -0.616 57.391 58.200 -0.322 0.000 1.134 59 S CB -0.087 62.914 63.200 -0.332 0.000 0.954 59 S HN 0.701 nan 8.310 nan 0.000 0.490 60 Q N 1.447 121.206 119.800 -0.068 0.000 3.079 60 Q HA 0.423 4.624 4.340 -0.233 0.000 0.206 60 Q C -0.580 175.261 176.000 -0.266 0.000 1.169 60 Q CA -0.993 54.672 55.803 -0.231 0.000 0.340 60 Q CB 0.275 28.678 28.738 -0.558 0.000 5.757 60 Q HN 0.256 nan 8.270 nan 0.000 0.307 61 K N 2.594 122.675 120.400 -0.531 0.000 2.349 61 K HA 0.149 4.330 4.320 -0.233 0.000 0.289 61 K C -0.540 175.968 176.600 -0.153 0.000 1.064 61 K CA -0.024 56.087 56.287 -0.294 0.000 0.947 61 K CB 0.083 32.381 32.500 -0.337 0.000 1.007 61 K HN 0.345 nan 8.250 nan 0.000 0.478 62 N N 3.224 121.840 118.700 -0.140 0.000 2.430 62 N HA 0.113 4.713 4.740 -0.233 0.000 0.265 62 N C -0.215 175.137 175.510 -0.264 0.000 1.100 62 N CA -0.519 52.344 53.050 -0.312 0.000 0.961 62 N CB 0.600 38.914 38.487 -0.288 0.000 1.075 62 N HN 0.284 nan 8.380 nan 0.000 0.478 63 V N 0.934 120.665 119.914 -0.306 0.000 3.344 63 V HA 0.875 4.855 4.120 -0.233 0.000 0.301 63 V C -0.304 175.677 176.094 -0.189 0.000 1.286 63 V CA -1.123 61.061 62.300 -0.193 0.000 1.028 63 V CB 0.868 32.612 31.823 -0.132 0.000 1.223 63 V HN 0.599 nan 8.190 nan 0.000 0.478 64 A N -0.510 122.236 122.820 -0.122 0.000 2.273 64 A HA 0.642 4.822 4.320 -0.233 0.000 0.315 64 A C 0.058 177.599 177.584 -0.071 0.000 1.256 64 A CA -0.380 51.600 52.037 -0.095 0.000 0.851 64 A CB 0.145 19.105 19.000 -0.068 0.000 1.172 64 A HN 0.951 nan 8.150 nan 0.000 0.508 65 c N 1.340 119.904 118.600 -0.060 0.000 2.796 65 c HA 0.027 4.457 4.570 -0.233 0.000 0.394 65 c C 1.840 175.920 174.090 -0.017 0.000 1.276 65 c CA 0.233 56.549 56.329 -0.021 0.000 2.038 65 c CB -0.216 42.304 42.510 0.016 0.000 2.709 65 c HN 0.917 nan 8.230 nan 0.000 0.709 66 K N 1.234 121.635 120.400 0.001 0.000 2.630 66 K HA -0.015 4.166 4.320 -0.233 0.000 0.204 66 K C 0.366 176.963 176.600 -0.006 0.000 1.024 66 K CA 0.510 56.795 56.287 -0.004 0.000 1.157 66 K CB -0.294 32.205 32.500 -0.001 0.000 0.899 66 K HN 0.719 nan 8.250 nan 0.000 0.501 67 N N -2.876 115.817 118.700 -0.012 0.000 2.868 67 N HA 0.041 4.642 4.740 -0.233 0.000 0.185 67 N C 1.477 176.973 175.510 -0.023 0.000 1.654 67 N CA -0.301 52.736 53.050 -0.022 0.000 1.278 67 N CB -0.398 38.066 38.487 -0.038 0.000 0.898 67 N HN -0.061 nan 8.380 nan 0.000 0.692 68 G N -0.959 107.827 108.800 -0.024 0.000 2.404 68 G HA2 0.182 4.003 3.960 -0.233 0.000 0.214 68 G HA3 0.182 4.003 3.960 -0.233 0.000 0.214 68 G C 0.135 175.019 174.900 -0.027 0.000 1.189 68 G CA 0.997 46.084 45.100 -0.022 0.000 0.789 68 G HN 0.454 nan 8.290 nan 0.000 0.533 69 Q N -2.685 117.096 119.800 -0.031 0.000 2.332 69 Q HA -0.120 4.080 4.340 -0.233 0.000 0.292 69 Q C -0.108 175.846 176.000 -0.076 0.000 0.906 69 Q CA 0.026 55.797 55.803 -0.054 0.000 0.906 69 Q CB -1.173 27.530 28.738 -0.058 0.000 2.495 69 Q HN 0.314 nan 8.270 nan 0.000 0.476 70 T N 0.899 115.373 114.554 -0.133 0.000 2.624 70 T HA -0.262 3.948 4.350 -0.233 0.000 0.302 70 T C 0.828 175.439 174.700 -0.148 0.000 0.986 70 T CA 2.381 64.343 62.100 -0.229 0.000 1.179 70 T CB -0.333 68.402 68.868 -0.222 0.000 1.075 70 T HN 0.768 nan 8.240 nan 0.000 0.453 71 N N 0.318 118.887 118.700 -0.218 0.000 3.002 71 N HA -0.168 4.433 4.740 -0.233 0.000 0.229 71 N C -0.728 174.844 175.510 0.103 0.000 0.927 71 N CA 0.646 53.764 53.050 0.113 0.000 0.980 71 N CB -1.434 37.126 38.487 0.121 0.000 1.077 71 N HN 0.597 nan 8.380 nan 0.000 0.572 72 c N 1.521 119.953 118.600 -0.280 0.000 2.322 72 c HA 0.660 5.090 4.570 -0.233 0.000 0.324 72 c C -0.629 173.144 174.090 -0.529 0.000 1.284 72 c CA -0.322 55.886 56.329 -0.203 0.000 1.606 72 c CB -0.074 42.358 42.510 -0.130 0.000 2.251 72 c HN 0.266 nan 8.230 nan 0.000 0.502 73 Y N 1.931 122.180 120.300 -0.086 0.000 2.477 73 Y HA 0.546 4.954 4.550 -0.237 0.000 0.347 73 Y C 0.019 175.853 175.900 -0.110 0.000 0.981 73 Y CA -0.625 57.408 58.100 -0.111 0.000 1.033 73 Y CB 1.043 39.428 38.460 -0.126 0.000 1.245 73 Y HN 0.554 nan 8.280 nan 0.000 0.455 74 Q N 1.829 121.622 119.800 -0.011 0.000 2.312 74 Q HA 0.475 4.676 4.340 -0.233 0.000 0.263 74 Q C -0.569 175.385 176.000 -0.076 0.000 0.995 74 Q CA -0.861 54.938 55.803 -0.006 0.000 0.853 74 Q CB 1.619 30.324 28.738 -0.056 0.000 1.300 74 Q HN 0.853 nan 8.270 nan 0.000 0.448 75 S N 3.085 118.816 115.700 0.052 0.000 2.533 75 S HA 0.033 4.363 4.470 -0.233 0.000 0.282 75 S C 0.603 175.188 174.600 -0.024 0.000 1.304 75 S CA -0.280 57.935 58.200 0.025 0.000 1.063 75 S CB 0.259 63.536 63.200 0.128 0.000 0.881 75 S HN 0.642 nan 8.310 nan 0.000 0.493 76 Y N 3.176 123.497 120.300 0.036 0.000 1.993 76 Y HA -0.120 4.291 4.550 -0.231 0.000 0.267 76 Y C 2.494 178.397 175.900 0.004 0.000 1.155 76 Y CA 2.128 60.231 58.100 0.005 0.000 1.105 76 Y CB -0.890 37.572 38.460 0.003 0.000 0.960 76 Y HN 0.798 nan 8.280 nan 0.000 0.486 77 S N -1.660 114.161 115.700 0.201 0.000 2.496 77 S HA 0.258 4.589 4.470 -0.233 0.000 0.260 77 S C 0.033 174.715 174.600 0.137 0.000 1.122 77 S CA -0.522 57.759 58.200 0.134 0.000 1.019 77 S CB 0.678 63.943 63.200 0.109 0.000 1.226 77 S HN 0.138 nan 8.310 nan 0.000 0.502 78 T N 2.591 117.213 114.554 0.114 0.000 2.799 78 T HA 0.515 4.725 4.350 -0.233 0.000 0.286 78 T C -0.594 174.168 174.700 0.104 0.000 0.973 78 T CA -0.311 61.857 62.100 0.113 0.000 1.035 78 T CB 0.180 69.098 68.868 0.084 0.000 0.932 78 T HN 0.380 nan 8.240 nan 0.000 0.469 79 M N 2.812 122.480 119.600 0.113 0.000 2.404 79 M HA 0.325 4.665 4.480 -0.233 0.000 0.338 79 M C 0.537 176.896 176.300 0.098 0.000 1.150 79 M CA -0.802 54.564 55.300 0.111 0.000 1.016 79 M CB 1.730 34.409 32.600 0.132 0.000 1.672 79 M HN 0.580 nan 8.290 nan 0.000 0.448 80 S N 3.182 118.939 115.700 0.095 0.000 2.457 80 S HA 0.378 4.708 4.470 -0.233 0.000 0.294 80 S C -0.634 174.065 174.600 0.165 0.000 1.201 80 S CA -0.319 57.929 58.200 0.081 0.000 1.112 80 S CB -0.586 62.643 63.200 0.049 0.000 1.018 80 S HN 0.520 nan 8.310 nan 0.000 0.511 81 I N 4.201 124.855 120.570 0.140 0.000 2.603 81 I HA 0.418 4.448 4.170 -0.233 0.000 0.300 81 I C 0.051 176.286 176.117 0.197 0.000 1.017 81 I CA -0.087 61.325 61.300 0.188 0.000 1.098 81 I CB 2.581 40.652 38.000 0.119 0.000 1.279 81 I HN 0.543 nan 8.210 nan 0.000 0.437 82 T N 3.413 118.133 114.554 0.277 0.000 2.812 82 T HA 0.309 4.520 4.350 -0.233 0.000 0.282 82 T C -1.119 173.707 174.700 0.210 0.000 0.990 82 T CA -0.509 61.737 62.100 0.245 0.000 0.960 82 T CB 1.065 70.165 68.868 0.387 0.000 0.948 82 T HN 0.320 nan 8.240 nan 0.000 0.438 83 D N 1.586 122.078 120.400 0.154 0.000 2.233 83 D HA 0.402 4.903 4.640 -0.233 0.000 0.240 83 D C -0.698 175.694 176.300 0.154 0.000 1.074 83 D CA -0.439 53.636 54.000 0.124 0.000 0.838 83 D CB 0.932 41.788 40.800 0.093 0.000 1.124 83 D HN 0.496 nan 8.370 nan 0.000 0.475 84 c N 4.692 123.370 118.600 0.130 0.000 2.281 84 c HA 0.530 4.961 4.570 -0.233 0.000 0.325 84 c C 0.087 174.278 174.090 0.170 0.000 1.282 84 c CA -0.864 55.539 56.329 0.122 0.000 1.640 84 c CB -0.021 42.468 42.510 -0.034 0.000 2.288 84 c HN 0.341 nan 8.230 nan 0.000 0.507 85 R N 2.418 123.090 120.500 0.287 0.000 2.451 85 R HA 0.336 4.536 4.340 -0.233 0.000 0.307 85 R C -0.276 176.214 176.300 0.316 0.000 0.965 85 R CA -0.428 55.835 56.100 0.271 0.000 0.865 85 R CB 1.846 32.239 30.300 0.155 0.000 1.174 85 R HN 0.858 nan 8.270 nan 0.000 0.455 86 E N 1.617 121.978 120.200 0.268 0.000 2.459 86 E HA -0.017 4.193 4.350 -0.233 0.000 0.264 86 E C -0.784 175.766 176.600 -0.084 0.000 1.055 86 E CA 0.733 57.084 56.400 -0.082 0.000 0.957 86 E CB 0.672 30.332 29.700 -0.067 0.000 0.952 86 E HN 0.509 nan 8.360 nan 0.000 0.448 87 T N 2.105 116.548 114.554 -0.184 0.000 4.252 87 T HA 0.490 4.701 4.350 -0.233 0.000 0.395 87 T C -0.365 174.266 174.700 -0.115 0.000 1.131 87 T CA 0.088 62.129 62.100 -0.098 0.000 1.087 87 T CB 0.098 68.942 68.868 -0.040 0.000 1.218 87 T HN 0.799 nan 8.240 nan 0.000 0.470 88 G N 2.517 111.269 108.800 -0.080 0.000 3.800 88 G HA2 0.327 4.148 3.960 -0.233 0.000 0.221 88 G HA3 0.327 4.148 3.960 -0.233 0.000 0.221 88 G C 0.558 175.430 174.900 -0.047 0.000 0.893 88 G CA 0.705 45.767 45.100 -0.065 0.000 0.986 88 G HN 1.912 nan 8.290 nan 0.000 0.719 89 S N -0.414 115.261 115.700 -0.043 0.000 4.155 89 S HA -0.307 4.023 4.470 -0.233 0.000 0.576 89 S C 1.258 175.839 174.600 -0.032 0.000 1.870 89 S CA 1.331 59.512 58.200 -0.031 0.000 4.248 89 S CB -1.990 61.197 63.200 -0.021 0.000 0.215 89 S HN 2.185 nan 8.310 nan 0.000 0.460 90 S N 4.218 119.904 115.700 -0.023 0.000 2.558 90 S HA 0.126 4.456 4.470 -0.233 0.000 0.297 90 S C 0.621 175.208 174.600 -0.021 0.000 1.283 90 S CA 0.603 58.791 58.200 -0.020 0.000 1.044 90 S CB -0.292 62.909 63.200 0.002 0.000 0.789 90 S HN 0.908 nan 8.310 nan 0.000 0.500 91 K N 1.145 121.505 120.400 -0.066 0.000 2.751 91 K HA 0.348 4.529 4.320 -0.233 0.000 0.252 91 K C -1.089 175.425 176.600 -0.143 0.000 1.277 91 K CA -0.277 55.943 56.287 -0.112 0.000 1.226 91 K CB -0.216 32.177 32.500 -0.179 0.000 1.658 91 K HN 0.543 nan 8.250 nan 0.000 0.303 92 Y N -0.304 119.988 120.300 -0.015 0.000 3.008 92 Y HA 0.184 4.593 4.550 -0.235 0.000 0.306 92 Y C -2.042 173.850 175.900 -0.013 0.000 1.643 92 Y CA -2.007 56.086 58.100 -0.011 0.000 1.087 92 Y CB 0.314 38.768 38.460 -0.010 0.000 1.760 92 Y HN 0.001 nan 8.280 nan 0.000 0.438 93 P HA -0.125 nan 4.420 nan 0.000 0.225 93 P C -0.216 177.103 177.300 0.032 0.000 1.141 93 P CA 1.342 64.461 63.100 0.033 0.000 0.774 93 P CB -0.342 31.331 31.700 -0.045 0.000 0.760 94 N N 0.060 118.790 118.700 0.051 0.000 2.549 94 N HA 0.092 4.692 4.740 -0.233 0.000 0.267 94 N C -1.233 174.257 175.510 -0.034 0.000 1.182 94 N CA -0.202 52.854 53.050 0.010 0.000 1.019 94 N CB -0.476 38.023 38.487 0.021 0.000 1.380 94 N HN -0.101 nan 8.380 nan 0.000 0.505 95 c N 3.250 121.810 118.600 -0.067 0.000 2.346 95 c HA 0.814 5.244 4.570 -0.233 0.000 0.326 95 c C -0.038 173.897 174.090 -0.258 0.000 1.224 95 c CA -0.587 55.629 56.329 -0.188 0.000 1.408 95 c CB -0.240 42.198 42.510 -0.120 0.000 2.089 95 c HN 0.815 nan 8.230 nan 0.000 0.456 96 A N 3.485 126.082 122.820 -0.372 0.000 2.380 96 A HA 0.953 5.133 4.320 -0.233 0.000 0.315 96 A C -1.755 175.540 177.584 -0.481 0.000 1.101 96 A CA -0.327 51.542 52.037 -0.281 0.000 0.771 96 A CB 0.998 19.926 19.000 -0.121 0.000 1.287 96 A HN 0.755 nan 8.150 nan 0.000 0.436 97 Y N 0.549 120.865 120.300 0.027 0.000 2.512 97 Y HA 0.498 4.929 4.550 -0.199 0.000 0.348 97 Y C 0.241 176.168 175.900 0.046 0.000 0.990 97 Y CA -0.796 57.328 58.100 0.040 0.000 1.033 97 Y CB 2.267 40.757 38.460 0.049 0.000 1.259 97 Y HN 0.690 nan 8.280 nan 0.000 0.461 98 K N 0.172 120.707 120.400 0.226 0.000 2.164 98 K HA 0.644 4.825 4.320 -0.233 0.000 0.258 98 K C -1.156 175.548 176.600 0.173 0.000 0.951 98 K CA -0.823 55.558 56.287 0.157 0.000 0.844 98 K CB 1.617 34.179 32.500 0.102 0.000 1.099 98 K HN 0.524 nan 8.250 nan 0.000 0.435 99 T N 2.166 116.808 114.554 0.146 0.000 2.811 99 T HA 0.127 4.337 4.350 -0.233 0.000 0.309 99 T C -0.591 174.168 174.700 0.099 0.000 1.005 99 T CA -0.220 61.970 62.100 0.150 0.000 0.955 99 T CB 0.759 69.728 68.868 0.169 0.000 0.970 99 T HN 0.507 nan 8.240 nan 0.000 0.496 100 T N 4.416 119.030 114.554 0.099 0.000 2.771 100 T HA 0.320 4.530 4.350 -0.233 0.000 0.281 100 T C -0.414 174.319 174.700 0.056 0.000 0.982 100 T CA -0.496 61.645 62.100 0.068 0.000 0.978 100 T CB 0.891 69.801 68.868 0.070 0.000 0.930 100 T HN 0.445 nan 8.240 nan 0.000 0.447 101 Q N 2.264 122.078 119.800 0.023 0.000 2.322 101 Q HA 0.696 4.896 4.340 -0.233 0.000 0.265 101 Q C -0.883 175.120 176.000 0.006 0.000 0.985 101 Q CA -0.583 55.218 55.803 -0.002 0.000 0.849 101 Q CB 1.865 30.564 28.738 -0.064 0.000 1.274 101 Q HN 0.819 nan 8.270 nan 0.000 0.449 102 A N 3.426 126.258 122.820 0.019 0.000 2.443 102 A HA 0.674 4.855 4.320 -0.233 0.000 0.278 102 A C -1.029 176.571 177.584 0.027 0.000 1.252 102 A CA -0.793 51.260 52.037 0.027 0.000 0.816 102 A CB 1.211 20.237 19.000 0.044 0.000 1.369 102 A HN 0.881 nan 8.150 nan 0.000 0.446 103 N N 0.487 119.209 118.700 0.038 0.000 2.725 103 N HA 0.303 4.904 4.740 -0.233 0.000 0.248 103 N C -1.332 174.218 175.510 0.067 0.000 1.402 103 N CA -0.501 52.578 53.050 0.048 0.000 0.766 103 N CB 1.078 39.586 38.487 0.035 0.000 1.223 103 N HN 0.576 nan 8.380 nan 0.000 0.515 104 K N 0.166 120.611 120.400 0.075 0.000 2.312 104 K HA 0.461 4.641 4.320 -0.233 0.000 0.236 104 K C -0.530 176.134 176.600 0.107 0.000 1.079 104 K CA -0.888 55.447 56.287 0.081 0.000 0.900 104 K CB 0.745 33.266 32.500 0.035 0.000 1.297 104 K HN 0.410 nan 8.250 nan 0.000 0.498 105 H N -0.800 118.305 119.070 0.058 0.000 2.533 105 H HA 0.566 4.993 4.556 -0.215 0.000 0.343 105 H C -0.458 174.901 175.328 0.051 0.000 1.160 105 H CA -1.129 54.950 56.048 0.051 0.000 1.218 105 H CB 1.043 30.820 29.762 0.024 0.000 1.566 105 H HN 0.655 nan 8.280 nan 0.000 0.522 106 I N 0.756 121.332 120.570 0.010 0.000 2.562 106 I HA 0.495 4.525 4.170 -0.233 0.000 0.301 106 I C -1.065 175.034 176.117 -0.030 0.000 1.003 106 I CA -1.192 60.073 61.300 -0.058 0.000 1.127 106 I CB 1.866 39.964 38.000 0.163 0.000 1.304 106 I HN 0.574 nan 8.210 nan 0.000 0.446 107 I N 6.977 127.413 120.570 -0.223 0.000 2.354 107 I HA 0.397 4.428 4.170 -0.233 0.000 0.286 107 I C -0.203 175.750 176.117 -0.274 0.000 1.007 107 I CA -0.823 60.368 61.300 -0.182 0.000 1.167 107 I CB 1.600 39.479 38.000 -0.202 0.000 1.320 107 I HN 0.542 nan 8.210 nan 0.000 0.458 108 V N 3.118 122.959 119.914 -0.122 0.000 2.864 108 V HA 0.950 4.930 4.120 -0.233 0.000 0.314 108 V C -0.152 175.937 176.094 -0.009 0.000 1.073 108 V CA -0.547 61.672 62.300 -0.135 0.000 0.956 108 V CB 1.799 33.541 31.823 -0.134 0.000 1.023 108 V HN 0.708 nan 8.190 nan 0.000 0.435 109 A N 2.475 125.287 122.820 -0.014 0.000 2.312 109 A HA 0.828 5.008 4.320 -0.233 0.000 0.326 109 A C -0.320 177.305 177.584 0.068 0.000 1.172 109 A CA -0.409 51.704 52.037 0.126 0.000 0.821 109 A CB 1.015 20.143 19.000 0.213 0.000 1.166 109 A HN 1.274 nan 8.150 nan 0.000 0.493 110 c N 1.597 120.272 118.600 0.125 0.000 2.431 110 c HA 0.581 5.011 4.570 -0.233 0.000 0.321 110 c C -0.447 173.694 174.090 0.086 0.000 1.202 110 c CA -0.716 55.637 56.329 0.039 0.000 1.398 110 c CB 1.104 43.567 42.510 -0.079 0.000 2.047 110 c HN 0.834 nan 8.230 nan 0.000 0.465 111 E N 2.012 122.237 120.200 0.041 0.000 1.993 111 E HA 0.362 4.572 4.350 -0.233 0.000 0.271 111 E C 0.561 177.133 176.600 -0.047 0.000 1.008 111 E CA 0.183 56.594 56.400 0.019 0.000 0.814 111 E CB 1.199 30.906 29.700 0.011 0.000 1.098 111 E HN 0.903 nan 8.360 nan 0.000 0.407 112 G N 1.917 110.660 108.800 -0.094 0.000 2.606 112 G HA2 0.214 4.035 3.960 -0.233 0.000 0.252 112 G HA3 0.214 4.035 3.960 -0.233 0.000 0.252 112 G C 0.668 175.303 174.900 -0.442 0.000 1.206 112 G CA 0.275 45.063 45.100 -0.520 0.000 0.861 112 G HN 0.738 nan 8.290 nan 0.000 0.561 113 N N -1.650 116.715 118.700 -0.558 0.000 2.408 113 N HA -0.040 4.561 4.740 -0.233 0.000 0.332 113 N C -1.829 173.542 175.510 -0.232 0.000 0.852 113 N CA -0.257 52.613 53.050 -0.300 0.000 0.870 113 N CB -0.563 37.824 38.487 -0.167 0.000 2.360 113 N HN 0.475 nan 8.380 nan 0.000 1.062 114 P HA 0.185 nan 4.420 nan 0.000 0.282 114 P C -0.930 176.139 177.300 -0.385 0.000 1.286 114 P CA 0.156 63.066 63.100 -0.317 0.000 0.777 114 P CB 0.121 31.780 31.700 -0.069 0.000 1.184 115 Y N -0.686 119.577 120.300 -0.061 0.000 2.335 115 Y HA 0.399 4.808 4.550 -0.235 0.000 0.331 115 Y C 0.669 176.515 175.900 -0.090 0.000 1.094 115 Y CA -0.507 57.538 58.100 -0.092 0.000 1.253 115 Y CB 0.653 39.029 38.460 -0.140 0.000 1.203 115 Y HN 0.130 nan 8.280 nan 0.000 0.508 116 V N 3.333 123.258 119.914 0.018 0.000 2.655 116 V HA 0.642 4.622 4.120 -0.233 0.000 0.301 116 V C -3.094 172.949 176.094 -0.084 0.000 1.082 116 V CA -2.764 59.516 62.300 -0.033 0.000 0.899 116 V CB 2.299 34.107 31.823 -0.026 0.000 1.014 116 V HN 0.489 nan 8.190 nan 0.000 0.429 117 P HA 0.318 nan 4.420 nan 0.000 0.281 117 P C 0.525 177.622 177.300 -0.339 0.000 1.252 117 P CA 0.250 63.119 63.100 -0.385 0.000 0.778 117 P CB 1.652 32.880 31.700 -0.788 0.000 0.895 118 V N 0.382 120.207 119.914 -0.147 0.000 3.484 118 V HA 0.303 4.283 4.120 -0.233 0.000 0.252 118 V C 0.144 176.418 176.094 0.300 0.000 1.282 118 V CA 0.672 63.027 62.300 0.092 0.000 1.104 118 V CB -0.726 31.155 31.823 0.096 0.000 0.868 118 V HN 0.559 nan 8.190 nan 0.000 0.457 119 H N 0.263 119.427 119.070 0.155 0.000 2.840 119 H HA 0.533 4.954 4.556 -0.226 0.000 0.340 119 H C -1.484 174.004 175.328 0.266 0.000 1.004 119 H CA -1.525 54.672 56.048 0.249 0.000 1.288 119 H CB 1.446 31.282 29.762 0.124 0.000 1.607 119 H HN 0.280 nan 8.280 nan 0.000 0.522 120 F N 6.385 126.133 119.950 -0.336 0.000 2.377 120 F HA 0.226 4.709 4.527 -0.075 0.000 0.360 120 F C 0.660 175.980 175.800 -0.800 0.000 1.147 120 F CA -0.280 57.429 58.000 -0.484 0.000 1.170 120 F CB -0.056 38.519 39.000 -0.710 0.000 1.339 120 F HN 0.711 nan 8.300 nan 0.000 0.552 121 D N 3.706 123.355 120.400 -1.251 0.000 1.889 121 D HA 0.089 4.589 4.640 -0.233 0.000 0.278 121 D C 0.185 176.036 176.300 -0.748 0.000 1.077 121 D CA 0.387 53.984 54.000 -0.672 0.000 0.968 121 D CB 0.464 41.103 40.800 -0.268 0.000 1.201 121 D HN 0.560 nan 8.370 nan 0.000 0.448 122 A N -0.457 122.063 122.820 -0.501 0.000 2.332 122 A HA 0.249 4.429 4.320 -0.233 0.000 0.258 122 A C 0.226 177.413 177.584 -0.662 0.000 1.087 122 A CA 0.191 51.967 52.037 -0.435 0.000 0.802 122 A CB 0.467 19.336 19.000 -0.217 0.000 1.042 122 A HN 0.368 nan 8.150 nan 0.000 0.489 123 S N 1.267 116.752 115.700 -0.359 0.000 3.315 123 S HA 0.510 4.840 4.470 -0.233 0.000 0.195 123 S C 0.018 174.478 174.600 -0.234 0.000 1.394 123 S CA 0.086 58.191 58.200 -0.159 0.000 0.983 123 S CB -1.517 61.867 63.200 0.308 0.000 1.370 123 S HN 1.961 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.612 119.914 -0.503 0.000 2.409 124 V HA 0.000 3.980 4.120 -0.233 0.000 0.244 124 V CA 0.000 62.037 62.300 -0.438 0.000 1.235 124 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556