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 2w5k_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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.142 122.351 120.200 0.014 0.000 2.417 2 E HA 0.207 4.556 4.350 -0.002 0.000 0.261 2 E C 0.528 177.138 176.600 0.017 0.000 1.000 2 E CA 0.569 56.978 56.400 0.015 0.000 0.919 2 E CB 0.404 30.113 29.700 0.015 0.000 0.955 2 E HN 0.702 nan 8.360 nan 0.000 0.455 3 T N 1.281 115.845 114.554 0.016 0.000 2.813 3 T HA 0.246 4.595 4.350 -0.002 0.000 0.297 3 T C 1.212 175.920 174.700 0.014 0.000 1.036 3 T CA -0.181 61.927 62.100 0.014 0.000 1.044 3 T CB 1.537 70.411 68.868 0.011 0.000 0.993 3 T HN 0.487 nan 8.240 nan 0.000 0.535 4 A N 1.563 124.384 122.820 0.001 0.000 1.933 4 A HA 0.179 4.497 4.320 -0.002 0.000 0.218 4 A C 2.653 180.231 177.584 -0.009 0.000 1.175 4 A CA 1.762 53.787 52.037 -0.020 0.000 0.628 4 A CB -1.502 17.463 19.000 -0.059 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.444 5 A N -0.160 122.654 122.820 -0.010 0.000 1.898 5 A HA 0.196 4.515 4.320 -0.002 0.000 0.216 5 A C 2.504 180.138 177.584 0.084 0.000 1.181 5 A CA 1.967 54.011 52.037 0.012 0.000 0.620 5 A CB -1.000 17.987 19.000 -0.021 0.000 0.819 5 A HN 1.042 nan 8.150 nan 0.000 0.442 6 A N -0.213 122.641 122.820 0.056 0.000 1.933 6 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 6 A C 2.122 179.744 177.584 0.065 0.000 1.175 6 A CA 2.024 54.097 52.037 0.060 0.000 0.628 6 A CB -0.461 18.559 19.000 0.035 0.000 0.814 6 A HN 0.558 nan 8.150 nan 0.000 0.444 7 K N -1.421 119.013 120.400 0.057 0.000 2.063 7 K HA -0.180 4.138 4.320 -0.002 0.000 0.208 7 K C 1.796 178.429 176.600 0.055 0.000 1.048 7 K CA 1.743 58.053 56.287 0.038 0.000 0.928 7 K CB -0.354 32.167 32.500 0.035 0.000 0.713 7 K HN 0.424 nan 8.250 nan 0.000 0.442 8 F N 2.177 122.120 119.950 -0.011 0.000 2.126 8 F HA -0.199 4.327 4.527 -0.002 0.000 0.299 8 F C 1.863 177.703 175.800 0.066 0.000 1.096 8 F CA 1.783 59.823 58.000 0.066 0.000 1.255 8 F CB 0.007 39.034 39.000 0.046 0.000 0.997 8 F HN 0.148 nan 8.300 nan 0.000 0.479 9 E N -0.075 120.252 120.200 0.212 0.000 2.077 9 E HA -0.284 4.065 4.350 -0.002 0.000 0.193 9 E C 2.323 178.918 176.600 -0.009 0.000 0.989 9 E CA 1.338 57.806 56.400 0.114 0.000 0.800 9 E CB -0.353 29.427 29.700 0.135 0.000 0.746 9 E HN 0.425 nan 8.360 nan 0.000 0.452 10 R N 1.013 121.497 120.500 -0.026 0.000 2.073 10 R HA -0.161 4.177 4.340 -0.002 0.000 0.234 10 R C 2.216 178.446 176.300 -0.117 0.000 1.134 10 R CA 1.542 57.614 56.100 -0.046 0.000 0.952 10 R CB 0.062 30.340 30.300 -0.038 0.000 0.850 10 R HN 0.188 nan 8.270 nan 0.000 0.433 11 Q N -1.485 118.133 119.800 -0.304 0.000 2.245 11 Q HA -0.087 4.251 4.340 -0.002 0.000 0.201 11 Q C 0.904 176.343 176.000 -0.935 0.000 0.955 11 Q CA 0.875 56.301 55.803 -0.629 0.000 0.870 11 Q CB 0.423 28.641 28.738 -0.866 0.000 0.945 11 Q HN 0.596 nan 8.270 nan 0.000 0.461 12 H N -2.255 116.534 119.070 -0.469 0.000 3.622 12 H HA 0.252 4.807 4.556 -0.002 0.000 0.259 12 H C 0.047 175.217 175.328 -0.264 0.000 1.145 12 H CA -0.009 55.669 56.048 -0.616 0.000 1.178 12 H CB 0.965 30.120 29.762 -1.012 0.000 1.542 12 H HN 0.072 nan 8.280 nan 0.000 0.586 13 M N 1.470 121.074 119.600 0.007 0.000 2.180 13 M HA 0.226 4.705 4.480 -0.002 0.000 0.350 13 M C -0.594 175.802 176.300 0.159 0.000 1.125 13 M CA -0.297 55.059 55.300 0.094 0.000 1.031 13 M CB 1.617 34.279 32.600 0.105 0.000 1.623 13 M HN -0.020 nan 8.290 nan 0.000 0.451 14 D N 1.159 121.657 120.400 0.163 0.000 2.429 14 D HA 0.315 4.954 4.640 -0.002 0.000 0.255 14 D C 0.066 176.503 176.300 0.228 0.000 1.257 14 D CA -0.053 54.053 54.000 0.176 0.000 0.890 14 D CB 0.804 41.718 40.800 0.190 0.000 1.267 14 D HN 0.421 nan 8.370 nan 0.000 0.521 15 S N -0.196 115.591 115.700 0.144 0.000 2.522 15 S HA -0.059 4.409 4.470 -0.002 0.000 0.227 15 S C 1.861 176.513 174.600 0.087 0.000 0.986 15 S CA 0.151 58.425 58.200 0.123 0.000 0.929 15 S CB 0.194 63.448 63.200 0.090 0.000 0.769 15 S HN 0.367 nan 8.310 nan 0.000 0.529 16 S N 1.531 117.274 115.700 0.072 0.000 2.419 16 S HA -0.041 4.428 4.470 -0.002 0.000 0.233 16 S C 1.247 175.848 174.600 0.002 0.000 1.016 16 S CA 1.105 59.325 58.200 0.032 0.000 0.974 16 S CB -0.199 63.015 63.200 0.022 0.000 0.786 16 S HN 0.817 nan 8.310 nan 0.000 0.492 17 T N -2.574 111.968 114.554 -0.019 0.000 2.912 17 T HA 0.758 5.106 4.350 -0.002 0.000 0.288 17 T C 0.799 175.363 174.700 -0.228 0.000 1.030 17 T CA -0.206 61.804 62.100 -0.149 0.000 1.020 17 T CB 1.822 70.541 68.868 -0.248 0.000 1.056 17 T HN -0.034 nan 8.240 nan 0.000 0.480 18 S N 0.371 115.939 115.700 -0.220 0.000 2.458 18 S HA 0.682 5.150 4.470 -0.002 0.000 0.223 18 S C 0.985 175.426 174.600 -0.265 0.000 1.019 18 S CA 0.509 58.615 58.200 -0.158 0.000 0.937 18 S CB -0.209 62.940 63.200 -0.085 0.000 0.788 18 S HN 1.386 nan 8.310 nan 0.000 0.511 19 A N -0.467 122.076 122.820 -0.461 0.000 2.534 19 A HA 0.824 5.143 4.320 -0.002 0.000 0.300 19 A C -0.481 176.713 177.584 -0.650 0.000 1.223 19 A CA -0.153 51.617 52.037 -0.446 0.000 0.666 19 A CB -0.165 18.715 19.000 -0.199 0.000 1.316 19 A HN 1.245 nan 8.150 nan 0.000 0.468 20 A N 0.028 122.586 122.820 -0.436 0.000 2.537 20 A HA 0.494 4.813 4.320 -0.002 0.000 0.260 20 A C 1.407 178.773 177.584 -0.365 0.000 1.082 20 A CA 0.885 52.617 52.037 -0.509 0.000 0.765 20 A CB -0.912 17.946 19.000 -0.237 0.000 1.019 20 A HN 2.139 nan 8.150 nan 0.000 0.507 21 S N 1.923 117.388 115.700 -0.391 0.000 2.382 21 S HA 0.212 4.680 4.470 -0.002 0.000 0.228 21 S C 1.110 175.690 174.600 -0.033 0.000 1.027 21 S CA 1.724 59.855 58.200 -0.116 0.000 0.991 21 S CB -0.361 62.887 63.200 0.079 0.000 0.823 21 S HN 2.230 nan 8.310 nan 0.000 0.469 22 S N -2.019 113.690 115.700 0.015 0.000 2.663 22 S HA 0.376 4.844 4.470 -0.002 0.000 0.264 22 S C 0.607 175.245 174.600 0.062 0.000 1.112 22 S CA 0.408 58.626 58.200 0.030 0.000 0.823 22 S CB 0.393 63.614 63.200 0.036 0.000 1.111 22 S HN 0.736 nan 8.310 nan 0.000 0.476 23 S N 0.612 116.341 115.700 0.049 0.000 2.469 23 S HA -0.061 4.407 4.470 -0.002 0.000 0.238 23 S C 1.018 175.667 174.600 0.082 0.000 0.998 23 S CA 1.239 59.475 58.200 0.060 0.000 0.957 23 S CB -0.782 62.443 63.200 0.041 0.000 0.764 23 S HN 0.639 nan 8.310 nan 0.000 0.514 24 N N 0.015 118.763 118.700 0.079 0.000 2.280 24 N HA 0.150 4.889 4.740 -0.002 0.000 0.192 24 N C 0.871 176.428 175.510 0.077 0.000 1.109 24 N CA 0.016 53.108 53.050 0.070 0.000 0.855 24 N CB -0.223 38.286 38.487 0.036 0.000 0.974 24 N HN 0.574 nan 8.380 nan 0.000 0.482 25 Y N 1.190 121.479 120.300 -0.018 0.000 2.081 25 Y HA -0.356 4.192 4.550 -0.002 0.000 0.280 25 Y C 2.386 178.247 175.900 -0.064 0.000 1.163 25 Y CA 1.835 59.903 58.100 -0.054 0.000 1.135 25 Y CB -0.520 37.906 38.460 -0.056 0.000 0.970 25 Y HN 0.070 nan 8.280 nan 0.000 0.498 26 c N 0.868 119.510 118.600 0.070 0.000 2.429 26 c HA -0.196 4.372 4.570 -0.002 0.000 0.277 26 c C 2.512 176.545 174.090 -0.094 0.000 1.262 26 c CA 1.273 57.580 56.329 -0.037 0.000 1.733 26 c CB -1.431 41.158 42.510 0.132 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.837 119.563 118.700 0.044 0.000 2.104 27 N HA -0.157 4.581 4.740 -0.002 0.000 0.190 27 N C 1.783 177.270 175.510 -0.038 0.000 1.024 27 N CA 1.449 54.548 53.050 0.081 0.000 0.853 27 N CB -0.529 38.009 38.487 0.086 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.445 119.280 119.800 -0.125 0.000 2.049 28 Q HA 0.079 4.417 4.340 -0.002 0.000 0.198 28 Q C 1.906 177.754 176.000 -0.252 0.000 0.971 28 Q CA 0.870 56.573 55.803 -0.168 0.000 0.833 28 Q CB -0.009 28.623 28.738 -0.177 0.000 0.896 28 Q HN 0.290 nan 8.270 nan 0.000 0.434 29 M N -0.250 119.086 119.600 -0.440 0.000 2.236 29 M HA -0.026 4.453 4.480 -0.002 0.000 0.266 29 M C 2.044 178.189 176.300 -0.258 0.000 1.070 29 M CA 1.084 56.064 55.300 -0.534 0.000 1.137 29 M CB -0.473 31.433 32.600 -1.156 0.000 1.378 29 M HN 0.297 nan 8.290 nan 0.000 0.426 30 M N -0.047 119.430 119.600 -0.206 0.000 2.159 30 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 30 M C 2.075 178.333 176.300 -0.070 0.000 1.063 30 M CA 1.495 56.705 55.300 -0.150 0.000 1.110 30 M CB -1.177 31.154 32.600 -0.448 0.000 1.374 30 M HN 0.270 nan 8.290 nan 0.000 0.411 31 K N 0.372 120.736 120.400 -0.060 0.000 2.007 31 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 31 K C 2.116 178.691 176.600 -0.043 0.000 1.047 31 K CA 1.766 58.037 56.287 -0.026 0.000 0.937 31 K CB 0.045 32.534 32.500 -0.019 0.000 0.718 31 K HN 0.347 nan 8.250 nan 0.000 0.438 32 S N 0.451 116.104 115.700 -0.078 0.000 2.423 32 S HA -0.039 4.429 4.470 -0.002 0.000 0.231 32 S C 1.578 176.143 174.600 -0.058 0.000 1.014 32 S CA 0.497 58.651 58.200 -0.075 0.000 0.965 32 S CB -0.135 63.001 63.200 -0.108 0.000 0.785 32 S HN 0.222 nan 8.310 nan 0.000 0.495 33 R N 1.700 122.170 120.500 -0.051 0.000 2.320 33 R HA 0.266 4.604 4.340 -0.002 0.000 0.211 33 R C 0.063 176.350 176.300 -0.021 0.000 0.931 33 R CA -0.026 56.061 56.100 -0.022 0.000 1.071 33 R CB -1.188 29.132 30.300 0.033 0.000 1.025 33 R HN 0.491 nan 8.270 nan 0.000 0.495 34 N N 0.740 119.430 118.700 -0.017 0.000 2.754 34 N HA -0.177 4.561 4.740 -0.002 0.000 0.248 34 N C 0.131 175.641 175.510 0.000 0.000 1.093 34 N CA 0.511 53.559 53.050 -0.004 0.000 0.699 34 N CB -1.182 37.303 38.487 -0.003 0.000 1.016 34 N HN 0.277 nan 8.380 nan 0.000 0.552 35 L N -0.230 120.990 121.223 -0.005 0.000 2.628 35 L HA 0.103 4.441 4.340 -0.002 0.000 0.229 35 L C 1.640 178.543 176.870 0.053 0.000 1.137 35 L CA 0.978 55.813 54.840 -0.009 0.000 0.909 35 L CB 0.153 42.172 42.059 -0.067 0.000 1.137 35 L HN 0.223 nan 8.230 nan 0.000 0.470 36 T N -5.490 109.116 114.554 0.086 0.000 3.200 36 T HA 0.091 4.439 4.350 -0.002 0.000 0.284 36 T C 1.283 176.108 174.700 0.209 0.000 1.009 36 T CA -0.414 61.787 62.100 0.168 0.000 0.907 36 T CB 0.399 69.373 68.868 0.175 0.000 1.120 36 T HN 0.067 nan 8.240 nan 0.000 0.534 37 K N 1.346 121.833 120.400 0.145 0.000 2.062 37 K HA -0.057 4.261 4.320 -0.002 0.000 0.205 37 K C 0.867 177.597 176.600 0.217 0.000 1.051 37 K CA 1.691 58.066 56.287 0.148 0.000 0.941 37 K CB 0.114 32.660 32.500 0.076 0.000 0.719 37 K HN 0.170 nan 8.250 nan 0.000 0.440 38 D N -0.171 120.305 120.400 0.127 0.000 2.417 38 D HA 0.057 4.695 4.640 -0.002 0.000 0.207 38 D C -0.013 176.155 176.300 -0.221 0.000 1.075 38 D CA 0.246 54.249 54.000 0.006 0.000 0.851 38 D CB 0.594 41.383 40.800 -0.019 0.000 0.976 38 D HN 0.333 nan 8.370 nan 0.000 0.505 39 R N -1.836 118.594 120.500 -0.115 0.000 2.829 39 R HA 0.343 4.681 4.340 -0.002 0.000 0.284 39 R C -1.564 174.808 176.300 0.119 0.000 1.006 39 R CA -0.777 55.181 56.100 -0.237 0.000 0.844 39 R CB 0.023 30.204 30.300 -0.198 0.000 1.309 39 R HN -0.164 nan 8.270 nan 0.000 0.494 40 c N 1.845 120.539 118.600 0.157 0.000 2.289 40 c HA 0.285 4.854 4.570 -0.002 0.000 0.340 40 c C 0.489 174.680 174.090 0.169 0.000 1.152 40 c CA -0.349 56.106 56.329 0.210 0.000 1.650 40 c CB -0.617 41.976 42.510 0.138 0.000 2.203 40 c HN 0.670 nan 8.230 nan 0.000 0.511 41 K N 5.700 126.212 120.400 0.187 0.000 2.453 41 K HA 0.011 4.330 4.320 -0.002 0.000 0.280 41 K C -1.079 175.651 176.600 0.216 0.000 1.045 41 K CA -0.556 55.811 56.287 0.134 0.000 1.059 41 K CB 0.798 33.335 32.500 0.061 0.000 0.901 41 K HN 0.407 nan 8.250 nan 0.000 0.475 42 P HA -0.094 nan 4.420 nan 0.000 0.220 42 P C 0.001 177.409 177.300 0.181 0.000 1.152 42 P CA 0.517 63.703 63.100 0.144 0.000 0.812 42 P CB 0.341 32.083 31.700 0.070 0.000 0.792 43 V N -0.782 119.203 119.914 0.120 0.000 2.971 43 V HA 0.645 4.764 4.120 -0.002 0.000 0.309 43 V C -1.703 174.389 176.094 -0.003 0.000 1.130 43 V CA -0.685 61.665 62.300 0.083 0.000 0.964 43 V CB 2.363 34.224 31.823 0.064 0.000 1.029 43 V HN -0.018 nan 8.190 nan 0.000 0.427 44 N N 1.671 120.324 118.700 -0.079 0.000 2.504 44 N HA 0.642 5.380 4.740 -0.002 0.000 0.268 44 N C -1.433 173.884 175.510 -0.322 0.000 1.184 44 N CA -0.264 52.647 53.050 -0.231 0.000 0.875 44 N CB 2.653 40.909 38.487 -0.385 0.000 1.630 44 N HN 0.635 nan 8.380 nan 0.000 0.486 45 T N 2.026 116.286 114.554 -0.489 0.000 2.829 45 T HA 0.555 4.904 4.350 -0.002 0.000 0.280 45 T C -1.071 173.196 174.700 -0.721 0.000 0.999 45 T CA -0.193 61.556 62.100 -0.585 0.000 0.983 45 T CB 0.283 68.624 68.868 -0.878 0.000 0.968 45 T HN 0.246 nan 8.240 nan 0.000 0.446 46 F N 1.491 121.275 119.950 -0.276 0.000 2.450 46 F HA 0.619 5.145 4.527 -0.003 0.000 0.332 46 F C 0.006 175.529 175.800 -0.463 0.000 1.093 46 F CA -0.997 56.834 58.000 -0.282 0.000 1.003 46 F CB 1.520 40.463 39.000 -0.095 0.000 1.151 46 F HN 0.172 nan 8.300 nan 0.000 0.474 47 V N 2.974 122.763 119.914 -0.209 0.000 2.417 47 V HA 0.269 4.387 4.120 -0.002 0.000 0.291 47 V C -0.313 175.640 176.094 -0.236 0.000 1.024 47 V CA -0.859 61.307 62.300 -0.223 0.000 0.861 47 V CB 1.244 33.069 31.823 0.003 0.000 0.985 47 V HN 0.646 nan 8.190 nan 0.000 0.436 48 H N 3.621 122.733 119.070 0.070 0.000 2.498 48 H HA 0.511 5.066 4.556 -0.002 0.000 0.239 48 H C -0.196 175.158 175.328 0.043 0.000 1.586 48 H CA -0.245 55.828 56.048 0.042 0.000 1.164 48 H CB 0.300 30.058 29.762 -0.006 0.000 1.597 48 H HN 0.621 nan 8.280 nan 0.000 0.516 49 E N 0.672 120.947 120.200 0.125 0.000 2.410 49 E HA 0.243 4.592 4.350 -0.002 0.000 0.269 49 E C 0.058 176.715 176.600 0.095 0.000 0.937 49 E CA -0.796 55.664 56.400 0.100 0.000 0.793 49 E CB 1.982 31.735 29.700 0.088 0.000 1.314 49 E HN 0.342 nan 8.360 nan 0.000 0.447 50 S N 0.074 115.820 115.700 0.077 0.000 2.584 50 S HA 0.036 4.504 4.470 -0.002 0.000 0.270 50 S C 1.166 175.814 174.600 0.079 0.000 1.346 50 S CA -0.503 57.739 58.200 0.071 0.000 1.018 50 S CB 0.594 63.826 63.200 0.054 0.000 0.899 50 S HN 0.515 nan 8.310 nan 0.000 0.542 51 L N 2.429 123.699 121.223 0.078 0.000 2.083 51 L HA 0.042 4.380 4.340 -0.002 0.000 0.209 51 L C 2.614 179.521 176.870 0.062 0.000 1.083 51 L CA 2.344 57.235 54.840 0.086 0.000 0.752 51 L CB -1.593 40.514 42.059 0.079 0.000 0.899 51 L HN 0.965 nan 8.230 nan 0.000 0.433 52 A N -0.788 122.060 122.820 0.047 0.000 1.908 52 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 52 A C 2.003 179.606 177.584 0.032 0.000 1.181 52 A CA 2.038 54.094 52.037 0.032 0.000 0.627 52 A CB -0.853 18.165 19.000 0.029 0.000 0.818 52 A HN 0.521 nan 8.150 nan 0.000 0.445 53 D N -0.591 119.835 120.400 0.044 0.000 2.178 53 D HA -0.062 4.577 4.640 -0.002 0.000 0.202 53 D C 2.004 178.331 176.300 0.046 0.000 0.974 53 D CA 1.217 55.245 54.000 0.046 0.000 0.841 53 D CB -0.246 40.587 40.800 0.055 0.000 0.953 53 D HN 0.237 nan 8.370 nan 0.000 0.478 54 V N 0.657 120.608 119.914 0.062 0.000 2.379 54 V HA -0.188 3.930 4.120 -0.002 0.000 0.245 54 V C 2.355 178.445 176.094 -0.006 0.000 1.044 54 V CA 1.316 63.658 62.300 0.070 0.000 1.036 54 V CB -0.440 31.482 31.823 0.164 0.000 0.664 54 V HN 0.163 nan 8.190 nan 0.000 0.453 55 Q N 0.074 119.863 119.800 -0.019 0.000 2.170 55 Q HA -0.149 4.189 4.340 -0.002 0.000 0.203 55 Q C 2.334 178.284 176.000 -0.084 0.000 0.976 55 Q CA 1.606 57.362 55.803 -0.079 0.000 0.858 55 Q CB -0.392 28.316 28.738 -0.050 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.326 123.123 122.820 -0.039 0.000 2.070 56 A HA -0.102 4.216 4.320 -0.002 0.000 0.220 56 A C 2.204 179.754 177.584 -0.056 0.000 1.159 56 A CA 0.878 52.897 52.037 -0.030 0.000 0.656 56 A CB -0.404 18.602 19.000 0.009 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.900 118.970 119.914 -0.073 0.000 2.594 57 V HA -0.307 3.811 4.120 -0.002 0.000 0.253 57 V C 2.299 178.280 176.094 -0.188 0.000 1.069 57 V CA 1.793 64.036 62.300 -0.095 0.000 1.082 57 V CB -1.206 30.579 31.823 -0.064 0.000 0.680 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.721 119.142 118.600 -0.297 0.000 2.466 58 c HA -0.027 4.541 4.570 -0.002 0.000 0.283 58 c C 2.536 176.275 174.090 -0.585 0.000 1.472 58 c CA 1.059 57.024 56.329 -0.607 0.000 1.765 58 c CB -1.508 40.715 42.510 -0.478 0.000 1.724 58 c HN 0.734 nan 8.230 nan 0.000 0.560 59 S N -1.316 114.235 115.700 -0.249 0.000 2.593 59 S HA 0.206 4.675 4.470 -0.002 0.000 0.236 59 S C 0.426 175.036 174.600 0.017 0.000 0.991 59 S CA -0.356 57.784 58.200 -0.099 0.000 0.963 59 S CB 0.000 63.184 63.200 -0.027 0.000 0.865 59 S HN 0.706 nan 8.310 nan 0.000 0.488 60 Q N 1.373 121.159 119.800 -0.023 0.000 3.028 60 Q HA 0.380 4.719 4.340 -0.002 0.000 0.204 60 Q C -0.322 175.648 176.000 -0.050 0.000 1.155 60 Q CA -0.796 54.944 55.803 -0.104 0.000 0.447 60 Q CB 0.257 28.753 28.738 -0.404 0.000 5.412 60 Q HN 0.285 nan 8.270 nan 0.000 0.322 61 K N 2.273 122.458 120.400 -0.358 0.000 2.316 61 K HA 0.050 4.368 4.320 -0.002 0.000 0.289 61 K C -0.583 175.986 176.600 -0.052 0.000 1.070 61 K CA 0.048 56.253 56.287 -0.137 0.000 0.928 61 K CB 0.171 32.538 32.500 -0.220 0.000 1.039 61 K HN 0.405 nan 8.250 nan 0.000 0.480 62 N N 4.043 122.722 118.700 -0.034 0.000 2.452 62 N HA 0.079 4.817 4.740 -0.002 0.000 0.266 62 N C -0.693 174.676 175.510 -0.234 0.000 1.175 62 N CA -0.368 52.510 53.050 -0.287 0.000 0.945 62 N CB 0.723 39.100 38.487 -0.184 0.000 1.063 62 N HN 0.376 nan 8.380 nan 0.000 0.472 63 V N 0.541 120.273 119.914 -0.303 0.000 3.130 63 V HA 0.790 4.909 4.120 -0.002 0.000 0.310 63 V C -0.108 175.867 176.094 -0.198 0.000 1.158 63 V CA -1.223 60.958 62.300 -0.197 0.000 1.029 63 V CB 1.050 32.778 31.823 -0.158 0.000 1.057 63 V HN 0.676 nan 8.190 nan 0.000 0.436 64 A N 1.126 123.866 122.820 -0.134 0.000 2.440 64 A HA 0.518 4.836 4.320 -0.002 0.000 0.251 64 A C 0.483 178.001 177.584 -0.110 0.000 1.089 64 A CA -0.065 51.904 52.037 -0.112 0.000 0.779 64 A CB -0.358 18.596 19.000 -0.077 0.000 1.022 64 A HN 1.203 nan 8.150 nan 0.000 0.492 65 c N 2.065 120.604 118.600 -0.102 0.000 2.657 65 c HA 0.163 4.731 4.570 -0.002 0.000 0.404 65 c C 2.024 176.074 174.090 -0.066 0.000 1.291 65 c CA -0.465 55.812 56.329 -0.086 0.000 2.218 65 c CB 0.161 42.628 42.510 -0.072 0.000 2.687 65 c HN 1.044 nan 8.230 nan 0.000 0.634 66 K N 1.695 122.060 120.400 -0.060 0.000 2.160 66 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 66 K C 1.502 178.078 176.600 -0.039 0.000 1.047 66 K CA 1.941 58.201 56.287 -0.044 0.000 0.930 66 K CB -0.169 32.309 32.500 -0.036 0.000 0.720 66 K HN 0.786 nan 8.250 nan 0.000 0.450 67 N N -0.412 118.261 118.700 -0.044 0.000 2.461 67 N HA -0.019 4.720 4.740 -0.002 0.000 0.188 67 N C 0.990 176.479 175.510 -0.035 0.000 1.134 67 N CA 1.046 54.072 53.050 -0.040 0.000 0.878 67 N CB 0.477 38.935 38.487 -0.049 0.000 0.972 67 N HN 0.248 nan 8.380 nan 0.000 0.456 68 G N -0.794 107.983 108.800 -0.038 0.000 2.199 68 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.254 68 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.254 68 G C -0.152 174.727 174.900 -0.035 0.000 0.982 68 G CA 0.233 45.312 45.100 -0.035 0.000 0.632 68 G HN 0.516 nan 8.290 nan 0.000 0.529 69 Q N 0.137 119.916 119.800 -0.035 0.000 2.443 69 Q HA 0.460 4.798 4.340 -0.002 0.000 0.232 69 Q C 1.506 177.477 176.000 -0.047 0.000 1.026 69 Q CA 0.730 56.516 55.803 -0.029 0.000 0.924 69 Q CB 0.500 29.228 28.738 -0.017 0.000 1.256 69 Q HN 0.481 nan 8.270 nan 0.000 0.519 70 T N -2.768 111.761 114.554 -0.042 0.000 3.145 70 T HA 0.031 4.379 4.350 -0.002 0.000 0.255 70 T C 0.478 175.111 174.700 -0.112 0.000 1.039 70 T CA -0.344 61.711 62.100 -0.075 0.000 0.928 70 T CB -0.120 68.715 68.868 -0.054 0.000 1.029 70 T HN 0.614 nan 8.240 nan 0.000 0.554 71 N N 0.691 119.353 118.700 -0.064 0.000 2.376 71 N HA 0.153 4.891 4.740 -0.002 0.000 0.249 71 N C -0.537 174.915 175.510 -0.096 0.000 1.140 71 N CA -0.450 52.601 53.050 0.001 0.000 0.870 71 N CB -0.688 37.889 38.487 0.151 0.000 1.124 71 N HN 0.274 nan 8.380 nan 0.000 0.505 72 c N 0.608 119.007 118.600 -0.334 0.000 2.397 72 c HA 0.599 5.168 4.570 -0.002 0.000 0.343 72 c C -0.720 172.971 174.090 -0.665 0.000 1.188 72 c CA -0.422 55.722 56.329 -0.308 0.000 1.992 72 c CB -0.166 42.226 42.510 -0.196 0.000 2.358 72 c HN 0.422 nan 8.230 nan 0.000 0.518 73 Y N 0.755 120.981 120.300 -0.124 0.000 2.457 73 Y HA 0.490 5.038 4.550 -0.003 0.000 0.343 73 Y C -0.065 175.731 175.900 -0.174 0.000 0.994 73 Y CA -0.489 57.529 58.100 -0.137 0.000 1.031 73 Y CB 1.181 39.566 38.460 -0.126 0.000 1.246 73 Y HN 0.612 nan 8.280 nan 0.000 0.449 74 Q N 2.147 121.896 119.800 -0.085 0.000 2.293 74 Q HA 0.503 4.841 4.340 -0.002 0.000 0.261 74 Q C -0.552 175.337 176.000 -0.186 0.000 0.960 74 Q CA -0.864 54.862 55.803 -0.128 0.000 0.882 74 Q CB 1.299 29.951 28.738 -0.144 0.000 1.275 74 Q HN 0.809 nan 8.270 nan 0.000 0.445 75 S N 3.112 118.764 115.700 -0.079 0.000 2.549 75 S HA 0.036 4.505 4.470 -0.002 0.000 0.283 75 S C 0.351 174.973 174.600 0.037 0.000 1.320 75 S CA -0.266 57.907 58.200 -0.045 0.000 1.058 75 S CB 0.344 63.578 63.200 0.057 0.000 0.882 75 S HN 0.673 nan 8.310 nan 0.000 0.498 76 Y N 2.284 122.668 120.300 0.140 0.000 2.242 76 Y HA 0.064 4.614 4.550 0.001 0.000 0.291 76 Y C 1.678 177.719 175.900 0.234 0.000 1.137 76 Y CA 0.574 58.760 58.100 0.143 0.000 1.181 76 Y CB -0.526 37.984 38.460 0.083 0.000 0.989 76 Y HN 0.581 nan 8.280 nan 0.000 0.527 77 S N -0.490 115.396 115.700 0.310 0.000 2.687 77 S HA 0.350 4.819 4.470 -0.002 0.000 0.283 77 S C 0.227 174.797 174.600 -0.050 0.000 1.170 77 S CA -0.719 57.574 58.200 0.155 0.000 1.008 77 S CB 1.175 64.436 63.200 0.103 0.000 1.026 77 S HN 0.294 nan 8.310 nan 0.000 0.541 78 T N 0.093 114.499 114.554 -0.246 0.000 2.898 78 T HA 0.583 4.932 4.350 -0.002 0.000 0.301 78 T C -0.201 174.435 174.700 -0.106 0.000 1.049 78 T CA -0.438 61.460 62.100 -0.337 0.000 1.095 78 T CB 0.018 68.705 68.868 -0.300 0.000 0.976 78 T HN 0.478 nan 8.240 nan 0.000 0.539 79 M N 1.562 121.124 119.600 -0.064 0.000 2.572 79 M HA 0.386 4.865 4.480 -0.002 0.000 0.299 79 M C 0.057 176.371 176.300 0.024 0.000 1.205 79 M CA -0.914 54.391 55.300 0.008 0.000 0.876 79 M CB 2.640 35.268 32.600 0.046 0.000 1.728 79 M HN 0.745 nan 8.290 nan 0.000 0.458 80 S N 3.212 118.944 115.700 0.053 0.000 2.481 80 S HA 0.588 5.056 4.470 -0.002 0.000 0.276 80 S C -0.647 174.005 174.600 0.086 0.000 1.247 80 S CA -0.649 57.605 58.200 0.090 0.000 1.053 80 S CB -0.291 62.985 63.200 0.126 0.000 0.925 80 S HN 0.549 nan 8.310 nan 0.000 0.491 81 I N 1.918 122.529 120.570 0.067 0.000 2.934 81 I HA 0.703 4.872 4.170 -0.002 0.000 0.306 81 I C -0.835 175.304 176.117 0.036 0.000 1.110 81 I CA -0.755 60.525 61.300 -0.033 0.000 1.019 81 I CB 2.487 40.478 38.000 -0.016 0.000 1.227 81 I HN 0.324 nan 8.210 nan 0.000 0.434 82 T N 2.235 116.788 114.554 -0.001 0.000 2.809 82 T HA 0.357 4.706 4.350 -0.002 0.000 0.284 82 T C -0.985 173.773 174.700 0.097 0.000 0.992 82 T CA -0.386 61.780 62.100 0.110 0.000 0.957 82 T CB 1.063 70.044 68.868 0.187 0.000 0.942 82 T HN 0.506 nan 8.240 nan 0.000 0.439 83 D N 1.856 122.301 120.400 0.075 0.000 2.225 83 D HA 0.372 5.011 4.640 -0.002 0.000 0.248 83 D C -0.418 175.950 176.300 0.112 0.000 1.096 83 D CA -0.239 53.793 54.000 0.054 0.000 0.863 83 D CB 1.153 41.981 40.800 0.047 0.000 1.156 83 D HN 0.489 nan 8.370 nan 0.000 0.450 84 c N 2.801 121.455 118.600 0.091 0.000 2.345 84 c HA 0.583 5.152 4.570 -0.002 0.000 0.323 84 c C 0.502 174.703 174.090 0.185 0.000 1.276 84 c CA -0.778 55.629 56.329 0.131 0.000 1.543 84 c CB 0.358 42.875 42.510 0.011 0.000 2.211 84 c HN 0.496 nan 8.230 nan 0.000 0.493 85 R N 1.566 122.237 120.500 0.284 0.000 2.575 85 R HA 0.329 4.668 4.340 -0.002 0.000 0.293 85 R C -0.502 175.942 176.300 0.240 0.000 0.983 85 R CA -0.338 55.908 56.100 0.244 0.000 0.887 85 R CB 1.129 31.507 30.300 0.131 0.000 1.184 85 R HN 0.842 nan 8.270 nan 0.000 0.445 86 E N 2.073 122.346 120.200 0.121 0.000 2.376 86 E HA 0.005 4.354 4.350 -0.002 0.000 0.266 86 E C -0.287 176.246 176.600 -0.113 0.000 1.009 86 E CA 0.125 56.415 56.400 -0.183 0.000 0.902 86 E CB 0.782 30.380 29.700 -0.171 0.000 0.972 86 E HN 0.632 nan 8.360 nan 0.000 0.439 87 T N 0.688 115.146 114.554 -0.160 0.000 2.816 87 T HA 0.268 4.617 4.350 -0.002 0.000 0.282 87 T C 1.326 175.984 174.700 -0.071 0.000 0.993 87 T CA -0.317 61.736 62.100 -0.078 0.000 0.994 87 T CB 1.505 70.336 68.868 -0.062 0.000 1.025 87 T HN 0.462 nan 8.240 nan 0.000 0.529 88 G N 0.153 108.929 108.800 -0.039 0.000 2.418 88 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.217 88 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.217 88 G C 2.077 176.956 174.900 -0.035 0.000 1.158 88 G CA 1.030 46.112 45.100 -0.030 0.000 0.771 88 G HN 1.106 nan 8.290 nan 0.000 0.545 89 S N 0.178 115.856 115.700 -0.037 0.000 2.399 89 S HA 0.105 4.574 4.470 -0.002 0.000 0.231 89 S C 1.618 176.190 174.600 -0.047 0.000 1.022 89 S CA 1.207 59.386 58.200 -0.035 0.000 0.983 89 S CB -0.394 62.788 63.200 -0.031 0.000 0.803 89 S HN 0.450 nan 8.310 nan 0.000 0.480 90 S N 1.478 117.132 115.700 -0.076 0.000 2.596 90 S HA 0.261 4.730 4.470 -0.002 0.000 0.298 90 S C -0.437 174.132 174.600 -0.053 0.000 1.255 90 S CA 0.129 58.270 58.200 -0.099 0.000 1.083 90 S CB -0.107 62.976 63.200 -0.195 0.000 0.837 90 S HN 0.453 nan 8.310 nan 0.000 0.499 91 K N 3.903 124.287 120.400 -0.027 0.000 2.565 91 K HA 0.114 4.432 4.320 -0.002 0.000 0.249 91 K C -1.306 175.325 176.600 0.052 0.000 0.958 91 K CA -0.684 55.615 56.287 0.020 0.000 0.806 91 K CB 1.493 34.001 32.500 0.014 0.000 1.194 91 K HN 0.724 nan 8.250 nan 0.000 0.434 92 Y N 5.000 125.285 120.300 -0.026 0.000 2.811 92 Y HA -0.029 4.519 4.550 -0.002 0.000 0.334 92 Y C -1.137 174.758 175.900 -0.008 0.000 1.247 92 Y CA -0.380 57.713 58.100 -0.012 0.000 1.526 92 Y CB 0.700 39.158 38.460 -0.005 0.000 1.284 92 Y HN 0.497 nan 8.280 nan 0.000 0.586 93 P HA 0.085 nan 4.420 nan 0.000 0.257 93 P C -1.042 176.048 177.300 -0.350 0.000 1.281 93 P CA 0.425 62.976 63.100 -0.915 0.000 0.826 93 P CB 0.089 31.305 31.700 -0.806 0.000 1.237 94 N N 0.137 118.732 118.700 -0.174 0.000 3.229 94 N HA 0.152 4.891 4.740 -0.002 0.000 0.275 94 N C -0.484 174.993 175.510 -0.055 0.000 1.225 94 N CA -0.350 52.645 53.050 -0.091 0.000 1.119 94 N CB -0.190 38.255 38.487 -0.070 0.000 1.392 94 N HN 0.077 nan 8.380 nan 0.000 0.520 95 c N 1.423 120.008 118.600 -0.025 0.000 2.637 95 c HA 0.671 5.240 4.570 -0.002 0.000 0.418 95 c C 0.951 174.986 174.090 -0.091 0.000 1.319 95 c CA -0.723 55.577 56.329 -0.047 0.000 1.949 95 c CB -0.835 41.737 42.510 0.103 0.000 2.639 95 c HN 0.591 nan 8.230 nan 0.000 0.594 96 A N 2.730 125.360 122.820 -0.316 0.000 2.414 96 A HA 0.848 5.166 4.320 -0.002 0.000 0.306 96 A C -1.520 175.771 177.584 -0.489 0.000 1.054 96 A CA -0.387 51.517 52.037 -0.222 0.000 0.724 96 A CB 0.829 19.762 19.000 -0.111 0.000 1.267 96 A HN 0.800 nan 8.150 nan 0.000 0.418 97 Y N 0.428 120.747 120.300 0.031 0.000 2.512 97 Y HA 0.543 5.092 4.550 -0.002 0.000 0.348 97 Y C 0.203 176.132 175.900 0.049 0.000 0.990 97 Y CA -0.653 57.473 58.100 0.044 0.000 1.033 97 Y CB 2.298 40.792 38.460 0.058 0.000 1.259 97 Y HN 0.716 nan 8.280 nan 0.000 0.461 98 K N 0.980 121.501 120.400 0.201 0.000 2.172 98 K HA 0.490 4.809 4.320 -0.002 0.000 0.276 98 K C -0.954 175.751 176.600 0.175 0.000 1.013 98 K CA -0.308 56.068 56.287 0.148 0.000 0.913 98 K CB 0.831 33.390 32.500 0.100 0.000 1.055 98 K HN 0.701 nan 8.250 nan 0.000 0.461 99 T N 2.808 117.450 114.554 0.147 0.000 2.758 99 T HA 0.276 4.625 4.350 -0.002 0.000 0.285 99 T C -0.972 173.788 174.700 0.100 0.000 0.981 99 T CA -0.417 61.775 62.100 0.153 0.000 0.965 99 T CB 1.341 70.311 68.868 0.170 0.000 0.927 99 T HN 0.514 nan 8.240 nan 0.000 0.448 100 T N 3.516 118.125 114.554 0.093 0.000 2.879 100 T HA 0.424 4.772 4.350 -0.002 0.000 0.290 100 T C -0.555 174.174 174.700 0.048 0.000 0.993 100 T CA -0.754 61.382 62.100 0.060 0.000 0.975 100 T CB 1.861 70.765 68.868 0.060 0.000 0.981 100 T HN 0.465 nan 8.240 nan 0.000 0.439 101 Q N 2.148 121.963 119.800 0.025 0.000 2.230 101 Q HA 0.770 5.108 4.340 -0.002 0.000 0.253 101 Q C -1.039 174.977 176.000 0.027 0.000 0.919 101 Q CA -0.405 55.410 55.803 0.019 0.000 0.908 101 Q CB 1.153 29.881 28.738 -0.017 0.000 1.245 101 Q HN 0.901 nan 8.270 nan 0.000 0.437 102 A N 3.580 126.422 122.820 0.036 0.000 2.593 102 A HA 0.732 5.051 4.320 -0.002 0.000 0.290 102 A C -1.521 176.081 177.584 0.031 0.000 1.126 102 A CA -0.992 51.064 52.037 0.032 0.000 0.695 102 A CB 1.567 20.591 19.000 0.039 0.000 1.290 102 A HN 0.834 nan 8.150 nan 0.000 0.414 103 N N 0.641 119.351 118.700 0.017 0.000 2.524 103 N HA 0.549 5.288 4.740 -0.002 0.000 0.261 103 N C -1.086 174.409 175.510 -0.025 0.000 0.998 103 N CA -0.399 52.649 53.050 -0.002 0.000 0.915 103 N CB 1.562 40.042 38.487 -0.011 0.000 1.187 103 N HN 0.545 nan 8.380 nan 0.000 0.507 104 K N 0.506 120.886 120.400 -0.033 0.000 2.509 104 K HA 0.396 4.715 4.320 -0.002 0.000 0.266 104 K C -1.014 175.528 176.600 -0.096 0.000 0.987 104 K CA -0.887 55.378 56.287 -0.036 0.000 0.868 104 K CB 1.806 34.341 32.500 0.059 0.000 1.421 104 K HN 0.458 nan 8.250 nan 0.000 0.444 105 H N 1.527 120.623 119.070 0.044 0.000 2.652 105 H HA 0.212 4.766 4.556 -0.003 0.000 0.349 105 H C 0.159 175.496 175.328 0.015 0.000 1.099 105 H CA 0.056 56.120 56.048 0.026 0.000 1.417 105 H CB 0.747 30.513 29.762 0.008 0.000 1.457 105 H HN 0.487 nan 8.280 nan 0.000 0.568 106 I N 0.198 120.828 120.570 0.099 0.000 2.607 106 I HA 0.514 4.683 4.170 -0.002 0.000 0.305 106 I C -0.556 175.474 176.117 -0.145 0.000 0.995 106 I CA -0.904 60.385 61.300 -0.018 0.000 1.148 106 I CB 1.550 39.595 38.000 0.074 0.000 1.323 106 I HN 0.327 nan 8.210 nan 0.000 0.461 107 I N 6.043 126.399 120.570 -0.358 0.000 2.418 107 I HA 0.479 4.647 4.170 -0.002 0.000 0.287 107 I C -0.434 175.421 176.117 -0.437 0.000 1.008 107 I CA -0.921 60.194 61.300 -0.308 0.000 1.104 107 I CB 1.928 39.782 38.000 -0.243 0.000 1.264 107 I HN 0.565 nan 8.210 nan 0.000 0.438 108 V N 2.707 122.477 119.914 -0.240 0.000 2.914 108 V HA 0.926 5.044 4.120 -0.002 0.000 0.314 108 V C -0.067 175.983 176.094 -0.074 0.000 1.084 108 V CA -0.734 61.458 62.300 -0.180 0.000 0.963 108 V CB 1.730 33.458 31.823 -0.159 0.000 1.025 108 V HN 0.741 nan 8.190 nan 0.000 0.432 109 A N 2.007 124.802 122.820 -0.041 0.000 2.309 109 A HA 0.765 5.084 4.320 -0.002 0.000 0.298 109 A C -0.100 177.416 177.584 -0.113 0.000 1.165 109 A CA -0.311 51.728 52.037 0.003 0.000 0.821 109 A CB 0.429 19.487 19.000 0.096 0.000 1.102 109 A HN 1.168 nan 8.150 nan 0.000 0.500 110 c N 1.375 119.883 118.600 -0.153 0.000 2.561 110 c HA 0.849 5.418 4.570 -0.002 0.000 0.319 110 c C 0.042 173.807 174.090 -0.542 0.000 1.198 110 c CA -0.497 55.501 56.329 -0.551 0.000 1.665 110 c CB 1.001 42.880 42.510 -1.051 0.000 2.258 110 c HN 0.959 nan 8.230 nan 0.000 0.493 111 E N 0.141 120.045 120.200 -0.493 0.000 2.430 111 E HA 0.621 4.970 4.350 -0.002 0.000 0.279 111 E C -0.408 176.191 176.600 -0.001 0.000 1.003 111 E CA -0.390 55.954 56.400 -0.093 0.000 0.801 111 E CB 2.374 32.067 29.700 -0.012 0.000 1.313 111 E HN 1.279 nan 8.360 nan 0.000 0.459 112 G N 1.470 110.373 108.800 0.173 0.000 2.603 112 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 112 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 112 G C -1.293 173.696 174.900 0.149 0.000 1.286 112 G CA -0.606 44.562 45.100 0.113 0.000 0.871 112 G HN 0.497 nan 8.290 nan 0.000 0.568 113 N N 1.145 119.890 118.700 0.075 0.000 2.540 113 N HA 0.652 5.391 4.740 -0.002 0.000 0.275 113 N C -1.424 174.106 175.510 0.033 0.000 1.053 113 N CA -1.117 51.966 53.050 0.055 0.000 0.876 113 N CB 1.160 39.664 38.487 0.029 0.000 1.284 113 N HN 0.698 nan 8.380 nan 0.000 0.518 114 P HA 0.124 nan 4.420 nan 0.000 0.272 114 P C -1.091 176.261 177.300 0.087 0.000 1.230 114 P CA -0.138 62.990 63.100 0.047 0.000 0.788 114 P CB 0.452 32.165 31.700 0.021 0.000 0.949 115 Y N 2.009 122.267 120.300 -0.070 0.000 2.504 115 Y HA 0.364 4.912 4.550 -0.002 0.000 0.351 115 Y C 0.104 175.925 175.900 -0.131 0.000 0.988 115 Y CA -0.403 57.639 58.100 -0.096 0.000 1.239 115 Y CB -0.039 38.356 38.460 -0.109 0.000 1.128 115 Y HN 0.230 nan 8.280 nan 0.000 0.525 116 V N 4.133 123.873 119.914 -0.289 0.000 3.130 116 V HA 0.736 4.855 4.120 -0.002 0.000 0.310 116 V C -2.961 172.859 176.094 -0.456 0.000 1.158 116 V CA -3.297 58.818 62.300 -0.308 0.000 1.029 116 V CB 1.995 33.708 31.823 -0.184 0.000 1.057 116 V HN 0.483 nan 8.190 nan 0.000 0.436 117 P HA 0.302 nan 4.420 nan 0.000 0.271 117 P C 0.506 177.335 177.300 -0.784 0.000 1.220 117 P CA 0.228 62.852 63.100 -0.794 0.000 0.768 117 P CB 1.117 32.042 31.700 -1.292 0.000 0.848 118 V N -0.237 119.352 119.914 -0.542 0.000 3.562 118 V HA 0.346 4.464 4.120 -0.002 0.000 0.270 118 V C 0.178 176.021 176.094 -0.418 0.000 1.418 118 V CA 0.592 62.650 62.300 -0.404 0.000 1.033 118 V CB -0.439 31.142 31.823 -0.405 0.000 0.820 118 V HN 0.456 nan 8.190 nan 0.000 0.441 119 H N -0.439 118.725 119.070 0.155 0.000 3.012 119 H HA 0.496 5.050 4.556 -0.002 0.000 0.367 119 H C -1.940 173.567 175.328 0.299 0.000 1.211 119 H CA -0.763 55.465 56.048 0.301 0.000 1.139 119 H CB 2.473 32.318 29.762 0.138 0.000 1.838 119 H HN 0.238 nan 8.280 nan 0.000 0.550 120 F N 1.726 121.798 119.950 0.203 0.000 2.391 120 F HA 0.135 4.661 4.527 -0.002 0.000 0.359 120 F C 0.793 176.579 175.800 -0.024 0.000 1.122 120 F CA -0.189 57.776 58.000 -0.058 0.000 1.120 120 F CB 0.782 39.360 39.000 -0.703 0.000 1.142 120 F HN 0.541 nan 8.300 nan 0.000 0.483 121 D N 3.453 123.645 120.400 -0.347 0.000 2.269 121 D HA 0.398 5.037 4.640 -0.002 0.000 0.220 121 D C -0.304 175.904 176.300 -0.153 0.000 0.962 121 D CA 1.071 54.968 54.000 -0.171 0.000 0.884 121 D CB 0.514 41.217 40.800 -0.162 0.000 1.023 121 D HN 0.587 nan 8.370 nan 0.000 0.484 122 A N -1.063 121.537 122.820 -0.367 0.000 2.566 122 A HA 0.603 4.921 4.320 -0.002 0.000 0.290 122 A C -1.358 176.145 177.584 -0.134 0.000 1.071 122 A CA -0.316 51.650 52.037 -0.119 0.000 0.658 122 A CB 0.977 19.931 19.000 -0.076 0.000 1.285 122 A HN 0.151 nan 8.150 nan 0.000 0.427 123 S N -0.545 115.205 115.700 0.084 0.000 2.542 123 S HA 0.896 5.364 4.470 -0.002 0.000 0.293 123 S C -0.225 174.424 174.600 0.082 0.000 1.089 123 S CA 0.012 58.279 58.200 0.112 0.000 0.961 123 S CB 1.138 64.471 63.200 0.222 0.000 1.062 123 S HN 2.303 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556