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 1b6v_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc GGKPYVPVHF 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.302 121.515 120.200 0.020 0.000 2.151 2 E HA 0.325 4.667 4.350 -0.013 0.000 0.275 2 E C -0.700 175.919 176.600 0.031 0.000 0.936 2 E CA -0.701 55.715 56.400 0.026 0.000 0.777 2 E CB 1.214 30.929 29.700 0.025 0.000 1.108 2 E HN 0.679 nan 8.360 nan 0.000 0.401 3 T N 1.262 115.837 114.554 0.037 0.000 2.847 3 T HA 0.400 4.742 4.350 -0.013 0.000 0.279 3 T C 1.277 176.011 174.700 0.055 0.000 0.984 3 T CA 0.020 62.144 62.100 0.040 0.000 0.988 3 T CB 1.532 70.422 68.868 0.036 0.000 1.040 3 T HN 0.486 nan 8.240 nan 0.000 0.528 4 A N 1.220 124.074 122.820 0.056 0.000 1.940 4 A HA 0.120 4.432 4.320 -0.013 0.000 0.219 4 A C 2.618 180.268 177.584 0.110 0.000 1.176 4 A CA 2.094 54.178 52.037 0.078 0.000 0.631 4 A CB -1.530 17.506 19.000 0.059 0.000 0.814 4 A HN 1.271 nan 8.150 nan 0.000 0.446 5 A N -0.446 122.422 122.820 0.079 0.000 1.897 5 A HA 0.279 4.591 4.320 -0.013 0.000 0.215 5 A C 2.464 180.137 177.584 0.147 0.000 1.181 5 A CA 1.725 53.817 52.037 0.091 0.000 0.620 5 A CB -0.878 18.143 19.000 0.035 0.000 0.821 5 A HN 1.025 nan 8.150 nan 0.000 0.443 6 A N -0.231 122.651 122.820 0.103 0.000 1.969 6 A HA -0.110 4.202 4.320 -0.013 0.000 0.218 6 A C 2.088 179.731 177.584 0.098 0.000 1.169 6 A CA 1.867 53.959 52.037 0.092 0.000 0.635 6 A CB -0.381 18.655 19.000 0.059 0.000 0.810 6 A HN 0.537 nan 8.150 nan 0.000 0.445 7 K N -1.368 119.095 120.400 0.105 0.000 2.057 7 K HA -0.132 4.180 4.320 -0.013 0.000 0.206 7 K C 1.756 178.418 176.600 0.104 0.000 1.050 7 K CA 1.533 57.869 56.287 0.081 0.000 0.935 7 K CB -0.331 32.221 32.500 0.086 0.000 0.715 7 K HN 0.405 nan 8.250 nan 0.000 0.439 8 F N 2.228 122.218 119.950 0.068 0.000 2.095 8 F HA -0.187 4.334 4.527 -0.010 0.000 0.298 8 F C 1.773 177.638 175.800 0.109 0.000 1.104 8 F CA 1.798 59.885 58.000 0.145 0.000 1.232 8 F CB -0.002 39.079 39.000 0.135 0.000 0.987 8 F HN 0.132 nan 8.300 nan 0.000 0.475 9 E N -0.046 120.297 120.200 0.238 0.000 2.077 9 E HA -0.275 4.067 4.350 -0.013 0.000 0.193 9 E C 2.309 178.900 176.600 -0.014 0.000 0.989 9 E CA 1.353 57.826 56.400 0.123 0.000 0.800 9 E CB -0.356 29.437 29.700 0.154 0.000 0.746 9 E HN 0.427 nan 8.360 nan 0.000 0.452 10 R N 1.102 121.590 120.500 -0.021 0.000 2.075 10 R HA -0.168 4.164 4.340 -0.013 0.000 0.232 10 R C 2.185 178.399 176.300 -0.143 0.000 1.126 10 R CA 1.553 57.624 56.100 -0.048 0.000 0.963 10 R CB 0.005 30.286 30.300 -0.031 0.000 0.858 10 R HN 0.138 nan 8.270 nan 0.000 0.435 11 Q N -1.372 118.235 119.800 -0.321 0.000 2.187 11 Q HA -0.086 4.246 4.340 -0.013 0.000 0.199 11 Q C 1.046 176.406 176.000 -1.066 0.000 0.957 11 Q CA 1.093 56.498 55.803 -0.664 0.000 0.857 11 Q CB 0.383 28.622 28.738 -0.832 0.000 0.929 11 Q HN 0.569 nan 8.270 nan 0.000 0.453 12 H N -2.378 116.354 119.070 -0.563 0.000 3.255 12 H HA 0.216 4.764 4.556 -0.013 0.000 0.256 12 H C -0.024 175.106 175.328 -0.330 0.000 1.049 12 H CA 0.002 55.641 56.048 -0.682 0.000 1.202 12 H CB 0.795 29.948 29.762 -1.015 0.000 1.497 12 H HN 0.128 nan 8.280 nan 0.000 0.503 13 M N 1.645 121.204 119.600 -0.069 0.000 2.157 13 M HA 0.215 4.687 4.480 -0.013 0.000 0.354 13 M C -0.563 175.799 176.300 0.105 0.000 1.170 13 M CA -0.201 55.123 55.300 0.039 0.000 1.060 13 M CB 1.460 34.103 32.600 0.073 0.000 1.615 13 M HN -0.027 nan 8.290 nan 0.000 0.460 14 D N 1.864 122.316 120.400 0.085 0.000 2.330 14 D HA 0.212 4.844 4.640 -0.013 0.000 0.249 14 D C -0.007 176.389 176.300 0.159 0.000 1.306 14 D CA -0.122 53.951 54.000 0.121 0.000 0.956 14 D CB 0.898 41.796 40.800 0.163 0.000 1.261 14 D HN 0.571 nan 8.370 nan 0.000 0.544 15 S N 0.931 116.702 115.700 0.118 0.000 2.573 15 S HA 0.080 4.542 4.470 -0.013 0.000 0.244 15 S C 1.202 175.854 174.600 0.086 0.000 0.984 15 S CA 0.103 58.368 58.200 0.109 0.000 1.001 15 S CB -0.083 63.166 63.200 0.081 0.000 0.788 15 S HN 0.221 nan 8.310 nan 0.000 0.456 16 S N 0.657 116.413 115.700 0.093 0.000 2.524 16 S HA 0.215 4.677 4.470 -0.013 0.000 0.215 16 S C 0.513 175.138 174.600 0.042 0.000 0.986 16 S CA 0.268 58.502 58.200 0.057 0.000 0.911 16 S CB -0.111 63.117 63.200 0.047 0.000 0.805 16 S HN 0.686 nan 8.310 nan 0.000 0.501 17 T N -1.117 113.471 114.554 0.058 0.000 3.293 17 T HA 0.492 4.834 4.350 -0.013 0.000 0.320 17 T C 0.354 174.961 174.700 -0.155 0.000 0.995 17 T CA -0.472 61.599 62.100 -0.048 0.000 1.041 17 T CB 1.435 70.252 68.868 -0.085 0.000 1.058 17 T HN -0.072 nan 8.240 nan 0.000 0.453 18 S N 1.770 117.377 115.700 -0.154 0.000 2.383 18 S HA 0.238 4.700 4.470 -0.013 0.000 0.227 18 S C 1.239 175.578 174.600 -0.434 0.000 1.026 18 S CA 0.577 58.677 58.200 -0.165 0.000 0.981 18 S CB -0.119 63.031 63.200 -0.083 0.000 0.818 18 S HN 1.176 nan 8.310 nan 0.000 0.472 19 A N 0.985 123.545 122.820 -0.433 0.000 2.267 19 A HA 0.755 5.067 4.320 -0.013 0.000 0.315 19 A C 0.066 177.282 177.584 -0.613 0.000 1.297 19 A CA -0.592 51.160 52.037 -0.474 0.000 0.865 19 A CB 0.592 19.442 19.000 -0.251 0.000 1.165 19 A HN 0.313 nan 8.150 nan 0.000 0.513 20 A N 3.156 125.435 122.820 -0.903 0.000 3.091 20 A HA 0.488 4.800 4.320 -0.013 0.000 0.264 20 A C 1.143 178.369 177.584 -0.596 0.000 1.673 20 A CA 0.131 51.466 52.037 -1.171 0.000 1.362 20 A CB -0.650 17.178 19.000 -1.953 0.000 1.137 20 A HN 0.740 nan 8.150 nan 0.000 0.617 21 S N 0.437 115.952 115.700 -0.308 0.000 2.407 21 S HA -0.003 4.459 4.470 -0.013 0.000 0.192 21 S C 1.238 175.815 174.600 -0.038 0.000 1.169 21 S CA 0.901 59.016 58.200 -0.141 0.000 1.496 21 S CB -0.308 62.829 63.200 -0.105 0.000 0.918 21 S HN 1.173 nan 8.310 nan 0.000 0.388 22 S N 1.872 117.569 115.700 -0.005 0.000 4.620 22 S HA -0.156 4.306 4.470 -0.013 0.000 0.552 22 S C 1.233 175.869 174.600 0.060 0.000 0.994 22 S CA 0.522 58.741 58.200 0.031 0.000 0.991 22 S CB -0.147 63.081 63.200 0.046 0.000 1.522 22 S HN 0.723 nan 8.310 nan 0.000 0.402 23 S N 3.526 119.252 115.700 0.043 0.000 2.484 23 S HA -0.175 4.287 4.470 -0.013 0.000 0.250 23 S C 1.236 175.881 174.600 0.076 0.000 0.995 23 S CA 1.504 59.737 58.200 0.056 0.000 0.967 23 S CB -0.437 62.786 63.200 0.039 0.000 0.752 23 S HN 0.851 nan 8.310 nan 0.000 0.517 24 N N -0.661 118.081 118.700 0.070 0.000 2.235 24 N HA 0.108 4.840 4.740 -0.013 0.000 0.209 24 N C 0.744 176.283 175.510 0.049 0.000 1.122 24 N CA -0.094 52.989 53.050 0.056 0.000 0.845 24 N CB 0.034 38.537 38.487 0.026 0.000 1.004 24 N HN 0.552 nan 8.380 nan 0.000 0.499 25 Y N 0.886 121.165 120.300 -0.036 0.000 2.128 25 Y HA -0.308 4.234 4.550 -0.014 0.000 0.284 25 Y C 2.393 178.225 175.900 -0.114 0.000 1.154 25 Y CA 1.754 59.805 58.100 -0.083 0.000 1.149 25 Y CB -0.424 37.986 38.460 -0.084 0.000 0.976 25 Y HN 0.124 nan 8.280 nan 0.000 0.505 26 c N 0.781 119.383 118.600 0.004 0.000 2.453 26 c HA -0.174 4.388 4.570 -0.013 0.000 0.277 26 c C 2.521 176.513 174.090 -0.163 0.000 1.262 26 c CA 1.260 57.525 56.329 -0.106 0.000 1.718 26 c CB -1.358 41.205 42.510 0.088 0.000 2.031 26 c HN 0.635 nan 8.230 nan 0.000 0.480 27 N N 1.096 119.802 118.700 0.010 0.000 2.094 27 N HA -0.179 4.553 4.740 -0.013 0.000 0.191 27 N C 1.896 177.371 175.510 -0.058 0.000 1.023 27 N CA 1.846 54.937 53.050 0.068 0.000 0.857 27 N CB -0.636 37.902 38.487 0.085 0.000 1.013 27 N HN 0.796 nan 8.380 nan 0.000 0.426 28 Q N -0.659 119.049 119.800 -0.153 0.000 2.062 28 Q HA 0.066 4.398 4.340 -0.013 0.000 0.196 28 Q C 1.720 177.546 176.000 -0.290 0.000 0.967 28 Q CA 0.808 56.497 55.803 -0.191 0.000 0.832 28 Q CB -0.202 28.427 28.738 -0.181 0.000 0.899 28 Q HN 0.112 nan 8.270 nan 0.000 0.442 29 M N 0.228 119.513 119.600 -0.525 0.000 2.132 29 M HA -0.032 4.440 4.480 -0.013 0.000 0.263 29 M C 2.146 178.257 176.300 -0.315 0.000 1.065 29 M CA 1.225 56.148 55.300 -0.629 0.000 1.122 29 M CB -0.703 31.077 32.600 -1.367 0.000 1.365 29 M HN 0.333 nan 8.290 nan 0.000 0.411 30 M N -0.099 119.345 119.600 -0.260 0.000 2.202 30 M HA -0.184 4.288 4.480 -0.013 0.000 0.262 30 M C 2.000 178.246 176.300 -0.089 0.000 1.063 30 M CA 1.509 56.708 55.300 -0.169 0.000 1.097 30 M CB -1.103 31.193 32.600 -0.506 0.000 1.382 30 M HN 0.241 nan 8.290 nan 0.000 0.413 31 K N -0.107 120.240 120.400 -0.089 0.000 1.991 31 K HA -0.075 4.237 4.320 -0.013 0.000 0.207 31 K C 2.082 178.652 176.600 -0.049 0.000 1.045 31 K CA 1.768 58.032 56.287 -0.039 0.000 0.937 31 K CB -0.192 32.285 32.500 -0.037 0.000 0.720 31 K HN 0.405 nan 8.250 nan 0.000 0.438 32 S N 0.791 116.439 115.700 -0.087 0.000 2.442 32 S HA -0.056 4.406 4.470 -0.013 0.000 0.236 32 S C 1.645 176.211 174.600 -0.055 0.000 1.007 32 S CA 0.724 58.878 58.200 -0.076 0.000 0.965 32 S CB -0.047 63.088 63.200 -0.109 0.000 0.773 32 S HN 0.135 nan 8.310 nan 0.000 0.504 33 R N 1.373 121.844 120.500 -0.049 0.000 2.310 33 R HA 0.257 4.589 4.340 -0.013 0.000 0.202 33 R C -0.026 176.261 176.300 -0.022 0.000 0.933 33 R CA 0.060 56.149 56.100 -0.018 0.000 1.054 33 R CB -1.114 29.210 30.300 0.041 0.000 0.985 33 R HN 0.427 nan 8.270 nan 0.000 0.489 34 N N 0.331 119.020 118.700 -0.017 0.000 2.780 34 N HA -0.161 4.571 4.740 -0.013 0.000 0.248 34 N C 0.150 175.659 175.510 -0.002 0.000 1.102 34 N CA 0.530 53.578 53.050 -0.003 0.000 0.697 34 N CB -1.462 37.022 38.487 -0.004 0.000 1.028 34 N HN 0.275 nan 8.380 nan 0.000 0.554 35 L N -0.813 120.405 121.223 -0.008 0.000 2.607 35 L HA 0.148 4.480 4.340 -0.013 0.000 0.228 35 L C 1.623 178.524 176.870 0.051 0.000 1.123 35 L CA 1.144 55.977 54.840 -0.012 0.000 0.890 35 L CB 0.119 42.137 42.059 -0.069 0.000 1.103 35 L HN 0.300 nan 8.230 nan 0.000 0.468 36 T N -4.657 109.950 114.554 0.089 0.000 3.145 36 T HA 0.072 4.414 4.350 -0.013 0.000 0.281 36 T C 1.427 176.257 174.700 0.216 0.000 1.003 36 T CA -0.318 61.888 62.100 0.176 0.000 0.901 36 T CB 0.279 69.262 68.868 0.193 0.000 1.112 36 T HN 0.266 nan 8.240 nan 0.000 0.535 37 K N 2.362 122.850 120.400 0.147 0.000 2.031 37 K HA -0.108 4.204 4.320 -0.013 0.000 0.205 37 K C 1.608 178.357 176.600 0.248 0.000 1.049 37 K CA 1.911 58.297 56.287 0.165 0.000 0.939 37 K CB -0.244 32.306 32.500 0.083 0.000 0.717 37 K HN 0.355 nan 8.250 nan 0.000 0.438 38 D N 0.590 121.054 120.400 0.106 0.000 2.367 38 D HA -0.009 4.623 4.640 -0.013 0.000 0.207 38 D C 0.522 176.591 176.300 -0.385 0.000 1.034 38 D CA 0.076 54.054 54.000 -0.037 0.000 0.861 38 D CB 0.114 40.885 40.800 -0.049 0.000 0.943 38 D HN 0.508 nan 8.370 nan 0.000 0.515 39 R N -1.980 118.365 120.500 -0.258 0.000 2.829 39 R HA 0.409 4.741 4.340 -0.013 0.000 0.284 39 R C -1.728 174.593 176.300 0.034 0.000 1.006 39 R CA -0.867 54.997 56.100 -0.393 0.000 0.844 39 R CB 0.092 30.219 30.300 -0.289 0.000 1.309 39 R HN -0.100 nan 8.270 nan 0.000 0.494 40 c N 1.872 120.527 118.600 0.093 0.000 2.227 40 c HA 0.316 4.878 4.570 -0.013 0.000 0.333 40 c C 0.405 174.584 174.090 0.149 0.000 1.145 40 c CA -0.363 56.075 56.329 0.183 0.000 1.643 40 c CB -0.501 42.084 42.510 0.124 0.000 2.185 40 c HN 0.634 nan 8.230 nan 0.000 0.497 41 K N 5.338 125.844 120.400 0.176 0.000 2.472 41 K HA 0.008 4.320 4.320 -0.013 0.000 0.280 41 K C -0.955 175.766 176.600 0.201 0.000 1.028 41 K CA -0.593 55.768 56.287 0.124 0.000 1.045 41 K CB 0.845 33.382 32.500 0.061 0.000 0.902 41 K HN 0.422 nan 8.250 nan 0.000 0.478 42 P HA -0.106 nan 4.420 nan 0.000 0.217 42 P C -0.210 177.196 177.300 0.176 0.000 1.150 42 P CA 0.816 63.993 63.100 0.128 0.000 0.832 42 P CB 0.313 32.054 31.700 0.067 0.000 0.787 43 V N -0.908 119.083 119.914 0.128 0.000 3.012 43 V HA 0.515 4.627 4.120 -0.013 0.000 0.307 43 V C -0.988 175.105 176.094 -0.002 0.000 1.166 43 V CA -0.645 61.711 62.300 0.092 0.000 0.974 43 V CB 2.132 33.995 31.823 0.068 0.000 1.040 43 V HN 0.002 nan 8.190 nan 0.000 0.428 44 N N 0.184 118.838 118.700 -0.076 0.000 2.555 44 N HA 0.588 5.320 4.740 -0.013 0.000 0.265 44 N C -1.386 173.926 175.510 -0.330 0.000 1.135 44 N CA -0.258 52.638 53.050 -0.257 0.000 0.925 44 N CB 2.405 40.643 38.487 -0.414 0.000 1.662 44 N HN 0.689 nan 8.380 nan 0.000 0.489 45 T N 2.513 116.768 114.554 -0.498 0.000 2.797 45 T HA 0.534 4.876 4.350 -0.013 0.000 0.279 45 T C -0.972 173.326 174.700 -0.670 0.000 0.991 45 T CA -0.159 61.614 62.100 -0.546 0.000 0.979 45 T CB 0.162 68.516 68.868 -0.857 0.000 0.943 45 T HN 0.236 nan 8.240 nan 0.000 0.444 46 F N 1.718 121.504 119.950 -0.273 0.000 2.450 46 F HA 0.604 5.123 4.527 -0.013 0.000 0.332 46 F C 0.056 175.601 175.800 -0.425 0.000 1.093 46 F CA -0.961 56.861 58.000 -0.297 0.000 1.003 46 F CB 1.506 40.406 39.000 -0.167 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.119 122.902 119.914 -0.218 0.000 2.384 47 V HA 0.245 4.357 4.120 -0.013 0.000 0.287 47 V C -0.294 175.649 176.094 -0.252 0.000 1.020 47 V CA -0.861 61.327 62.300 -0.186 0.000 0.850 47 V CB 1.150 32.974 31.823 0.002 0.000 0.987 47 V HN 0.637 nan 8.190 nan 0.000 0.436 48 H N 4.274 123.379 119.070 0.059 0.000 2.588 48 H HA 0.495 5.043 4.556 -0.013 0.000 0.223 48 H C -0.217 175.132 175.328 0.035 0.000 1.804 48 H CA -0.169 55.899 56.048 0.034 0.000 1.269 48 H CB 0.337 30.088 29.762 -0.018 0.000 1.670 48 H HN 0.643 nan 8.280 nan 0.000 0.539 49 E N 0.593 120.856 120.200 0.106 0.000 2.445 49 E HA 0.204 4.546 4.350 -0.013 0.000 0.273 49 E C -0.092 176.558 176.600 0.083 0.000 0.961 49 E CA -0.836 55.618 56.400 0.089 0.000 0.807 49 E CB 1.954 31.703 29.700 0.081 0.000 1.362 49 E HN 0.352 nan 8.360 nan 0.000 0.453 50 S N 0.157 115.899 115.700 0.069 0.000 2.576 50 S HA 0.163 4.625 4.470 -0.013 0.000 0.276 50 S C 1.493 176.136 174.600 0.072 0.000 1.339 50 S CA -0.493 57.745 58.200 0.063 0.000 1.039 50 S CB 0.266 63.495 63.200 0.047 0.000 0.902 50 S HN 0.529 nan 8.310 nan 0.000 0.516 51 L N 2.356 123.623 121.223 0.074 0.000 2.083 51 L HA -0.087 4.246 4.340 -0.013 0.000 0.209 51 L C 3.073 179.980 176.870 0.061 0.000 1.083 51 L CA 1.566 56.458 54.840 0.085 0.000 0.752 51 L CB -1.388 40.719 42.059 0.080 0.000 0.899 51 L HN 0.913 nan 8.230 nan 0.000 0.433 52 A N 0.179 123.026 122.820 0.044 0.000 1.908 52 A HA -0.235 4.077 4.320 -0.013 0.000 0.218 52 A C 1.949 179.548 177.584 0.025 0.000 1.181 52 A CA 2.070 54.124 52.037 0.028 0.000 0.627 52 A CB -0.497 18.517 19.000 0.023 0.000 0.818 52 A HN 0.366 nan 8.150 nan 0.000 0.445 53 D N -0.462 119.959 120.400 0.036 0.000 2.144 53 D HA -0.073 4.559 4.640 -0.013 0.000 0.200 53 D C 2.050 178.373 176.300 0.039 0.000 0.978 53 D CA 1.341 55.362 54.000 0.035 0.000 0.833 53 D CB -0.270 40.555 40.800 0.042 0.000 0.961 53 D HN 0.244 nan 8.370 nan 0.000 0.470 54 V N 0.835 120.785 119.914 0.060 0.000 2.453 54 V HA -0.170 3.942 4.120 -0.013 0.000 0.247 54 V C 2.208 178.303 176.094 0.002 0.000 1.048 54 V CA 1.344 63.687 62.300 0.072 0.000 1.049 54 V CB -0.281 31.640 31.823 0.165 0.000 0.672 54 V HN 0.116 nan 8.190 nan 0.000 0.457 55 K N 0.623 121.014 120.400 -0.015 0.000 2.211 55 K HA -0.028 4.285 4.320 -0.013 0.000 0.203 55 K C 2.176 178.727 176.600 -0.082 0.000 1.050 55 K CA 1.239 57.480 56.287 -0.077 0.000 0.945 55 K CB -0.368 32.101 32.500 -0.051 0.000 0.732 55 K HN 0.459 nan 8.250 nan 0.000 0.451 56 A N 0.894 123.689 122.820 -0.042 0.000 2.125 56 A HA -0.088 4.224 4.320 -0.013 0.000 0.219 56 A C 2.139 179.689 177.584 -0.055 0.000 1.156 56 A CA 1.000 53.014 52.037 -0.039 0.000 0.671 56 A CB -0.452 18.541 19.000 -0.011 0.000 0.794 56 A HN 0.072 nan 8.150 nan 0.000 0.459 57 V N -1.002 118.879 119.914 -0.055 0.000 2.720 57 V HA -0.284 3.828 4.120 -0.013 0.000 0.256 57 V C 2.247 178.266 176.094 -0.125 0.000 1.082 57 V CA 1.720 63.995 62.300 -0.042 0.000 1.101 57 V CB -1.101 30.715 31.823 -0.012 0.000 0.693 57 V HN 0.719 nan 8.190 nan 0.000 0.479 58 c N 0.683 119.125 118.600 -0.263 0.000 2.466 58 c HA -0.022 4.540 4.570 -0.013 0.000 0.283 58 c C 2.485 176.201 174.090 -0.623 0.000 1.472 58 c CA 1.042 57.009 56.329 -0.603 0.000 1.765 58 c CB -1.491 40.735 42.510 -0.474 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.535 114.011 115.700 -0.257 0.000 2.593 59 S HA 0.234 4.696 4.470 -0.013 0.000 0.236 59 S C 0.277 174.865 174.600 -0.019 0.000 0.991 59 S CA -0.349 57.774 58.200 -0.128 0.000 0.963 59 S CB 0.068 63.228 63.200 -0.067 0.000 0.865 59 S HN 0.695 nan 8.310 nan 0.000 0.488 60 Q N 1.080 120.896 119.800 0.026 0.000 2.997 60 Q HA 0.403 4.735 4.340 -0.013 0.000 0.195 60 Q C -0.403 175.713 176.000 0.193 0.000 1.138 60 Q CA -0.957 54.905 55.803 0.098 0.000 0.552 60 Q CB 0.250 29.034 28.738 0.076 0.000 4.881 60 Q HN 0.076 nan 8.270 nan 0.000 0.330 61 K N 2.589 123.072 120.400 0.140 0.000 2.366 61 K HA -0.031 4.281 4.320 -0.013 0.000 0.279 61 K C -0.680 175.974 176.600 0.090 0.000 1.098 61 K CA 0.390 56.735 56.287 0.096 0.000 1.087 61 K CB -0.015 32.502 32.500 0.030 0.000 0.901 61 K HN 0.261 nan 8.250 nan 0.000 0.463 62 K N 3.608 124.039 120.400 0.052 0.000 2.383 62 K HA 0.070 4.382 4.320 -0.013 0.000 0.286 62 K C -0.097 176.379 176.600 -0.206 0.000 1.051 62 K CA -0.262 55.899 56.287 -0.210 0.000 0.974 62 K CB 0.433 32.843 32.500 -0.150 0.000 0.968 62 K HN 0.391 nan 8.250 nan 0.000 0.475 63 V N 0.177 119.922 119.914 -0.282 0.000 3.158 63 V HA 0.417 4.529 4.120 -0.013 0.000 0.311 63 V C -0.050 175.933 176.094 -0.184 0.000 1.181 63 V CA -1.062 61.131 62.300 -0.179 0.000 1.054 63 V CB 1.601 33.349 31.823 -0.125 0.000 1.085 63 V HN 0.584 nan 8.190 nan 0.000 0.446 64 T N 1.437 115.919 114.554 -0.119 0.000 2.870 64 T HA 0.327 4.669 4.350 -0.013 0.000 0.300 64 T C 0.096 174.747 174.700 -0.082 0.000 0.989 64 T CA 0.117 62.161 62.100 -0.093 0.000 1.139 64 T CB -0.123 68.706 68.868 -0.065 0.000 0.920 64 T HN 0.938 nan 8.240 nan 0.000 0.537 65 c N 4.106 122.665 118.600 -0.068 0.000 2.480 65 c HA 0.281 4.843 4.570 -0.013 0.000 0.358 65 c C 2.215 176.293 174.090 -0.020 0.000 1.309 65 c CA -0.917 55.388 56.329 -0.039 0.000 2.465 65 c CB 0.532 43.032 42.510 -0.017 0.000 2.379 65 c HN 0.878 nan 8.230 nan 0.000 0.642 66 K N 1.810 122.212 120.400 0.003 0.000 2.147 66 K HA -0.125 4.187 4.320 -0.013 0.000 0.205 66 K C 1.380 177.985 176.600 0.008 0.000 1.049 66 K CA 1.507 57.801 56.287 0.011 0.000 0.936 66 K CB -0.376 32.145 32.500 0.035 0.000 0.722 66 K HN 0.783 nan 8.250 nan 0.000 0.446 67 N N -0.295 118.409 118.700 0.006 0.000 2.461 67 N HA -0.033 4.699 4.740 -0.013 0.000 0.188 67 N C 1.093 176.595 175.510 -0.013 0.000 1.134 67 N CA 1.113 54.160 53.050 -0.006 0.000 0.878 67 N CB 0.366 38.842 38.487 -0.018 0.000 0.972 67 N HN 0.244 nan 8.380 nan 0.000 0.456 68 G N -1.163 107.627 108.800 -0.017 0.000 2.195 68 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.224 68 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.224 68 G C -0.126 174.758 174.900 -0.027 0.000 0.990 68 G CA -0.062 45.025 45.100 -0.021 0.000 0.639 68 G HN 0.365 nan 8.290 nan 0.000 0.514 69 Q N 0.367 120.150 119.800 -0.028 0.000 2.471 69 Q HA 0.489 4.821 4.340 -0.013 0.000 0.223 69 Q C 1.461 177.433 176.000 -0.046 0.000 1.045 69 Q CA 0.999 56.784 55.803 -0.030 0.000 0.956 69 Q CB 0.748 29.471 28.738 -0.025 0.000 1.249 69 Q HN 0.645 nan 8.270 nan 0.000 0.549 70 T N -2.773 111.751 114.554 -0.050 0.000 3.132 70 T HA 0.058 4.400 4.350 -0.013 0.000 0.274 70 T C 0.414 175.038 174.700 -0.127 0.000 1.011 70 T CA -0.429 61.619 62.100 -0.088 0.000 0.899 70 T CB -0.138 68.688 68.868 -0.069 0.000 1.089 70 T HN 0.511 nan 8.240 nan 0.000 0.543 71 N N 0.887 119.544 118.700 -0.071 0.000 2.466 71 N HA 0.167 4.899 4.740 -0.013 0.000 0.251 71 N C -0.527 174.915 175.510 -0.113 0.000 1.164 71 N CA -0.434 52.604 53.050 -0.020 0.000 0.888 71 N CB -0.799 37.760 38.487 0.120 0.000 1.177 71 N HN 0.294 nan 8.380 nan 0.000 0.498 72 c N 0.579 118.979 118.600 -0.334 0.000 2.435 72 c HA 0.603 5.165 4.570 -0.013 0.000 0.333 72 c C -0.862 172.856 174.090 -0.619 0.000 1.202 72 c CA -0.521 55.637 56.329 -0.285 0.000 1.830 72 c CB 0.049 42.465 42.510 -0.157 0.000 2.326 72 c HN 0.444 nan 8.230 nan 0.000 0.507 73 Y N 1.011 121.271 120.300 -0.066 0.000 2.421 73 Y HA 0.499 5.041 4.550 -0.012 0.000 0.339 73 Y C -0.013 175.845 175.900 -0.071 0.000 0.996 73 Y CA -0.483 57.587 58.100 -0.051 0.000 1.046 73 Y CB 1.074 39.513 38.460 -0.035 0.000 1.226 73 Y HN 0.604 nan 8.280 nan 0.000 0.445 74 Q N 1.995 121.837 119.800 0.070 0.000 2.245 74 Q HA 0.510 4.842 4.340 -0.013 0.000 0.256 74 Q C -0.516 175.530 176.000 0.077 0.000 0.942 74 Q CA -0.840 54.981 55.803 0.031 0.000 0.896 74 Q CB 1.309 30.037 28.738 -0.018 0.000 1.272 74 Q HN 0.822 nan 8.270 nan 0.000 0.442 75 S N 3.013 118.773 115.700 0.101 0.000 2.549 75 S HA 0.081 4.543 4.470 -0.013 0.000 0.279 75 S C 0.798 175.522 174.600 0.206 0.000 1.321 75 S CA -0.619 57.659 58.200 0.129 0.000 1.054 75 S CB 1.525 64.794 63.200 0.114 0.000 0.899 75 S HN 0.813 nan 8.310 nan 0.000 0.497 76 K N 1.896 122.384 120.400 0.146 0.000 2.057 76 K HA -0.096 4.216 4.320 -0.013 0.000 0.207 76 K C 0.839 177.586 176.600 0.245 0.000 1.049 76 K CA 1.441 57.817 56.287 0.149 0.000 0.931 76 K CB -0.378 32.175 32.500 0.087 0.000 0.714 76 K HN 0.869 nan 8.250 nan 0.000 0.440 77 S N -0.066 115.726 115.700 0.153 0.000 2.745 77 S HA 0.266 4.728 4.470 -0.013 0.000 0.292 77 S C 0.009 174.504 174.600 -0.175 0.000 1.133 77 S CA -0.825 57.404 58.200 0.049 0.000 0.998 77 S CB 1.358 64.568 63.200 0.017 0.000 1.087 77 S HN 0.299 nan 8.310 nan 0.000 0.551 78 T N -0.666 113.678 114.554 -0.351 0.000 2.882 78 T HA 0.595 4.937 4.350 -0.013 0.000 0.287 78 T C -0.138 174.471 174.700 -0.151 0.000 1.014 78 T CA -0.673 61.171 62.100 -0.427 0.000 1.049 78 T CB 0.007 68.673 68.868 -0.336 0.000 1.001 78 T HN 0.631 nan 8.240 nan 0.000 0.525 79 M N 0.993 120.542 119.600 -0.086 0.000 2.591 79 M HA 0.435 4.907 4.480 -0.013 0.000 0.306 79 M C -0.427 175.887 176.300 0.025 0.000 1.190 79 M CA -0.973 54.325 55.300 -0.003 0.000 0.889 79 M CB 2.648 35.273 32.600 0.041 0.000 1.728 79 M HN 0.521 nan 8.290 nan 0.000 0.458 80 R N 2.273 122.806 120.500 0.054 0.000 2.351 80 R HA 0.494 4.826 4.340 -0.013 0.000 0.318 80 R C -0.564 175.820 176.300 0.141 0.000 1.055 80 R CA 0.193 56.349 56.100 0.094 0.000 0.968 80 R CB -0.250 30.116 30.300 0.110 0.000 0.974 80 R HN 0.591 nan 8.270 nan 0.000 0.439 81 I N -2.370 118.276 120.570 0.126 0.000 3.074 81 I HA 0.661 4.823 4.170 -0.013 0.000 0.310 81 I C -0.780 175.407 176.117 0.116 0.000 1.153 81 I CA -0.780 60.564 61.300 0.073 0.000 0.993 81 I CB 2.985 41.006 38.000 0.036 0.000 1.237 81 I HN 0.242 nan 8.210 nan 0.000 0.443 82 T N 1.539 116.150 114.554 0.095 0.000 2.879 82 T HA 0.368 4.710 4.350 -0.013 0.000 0.290 82 T C -1.204 173.575 174.700 0.132 0.000 0.993 82 T CA -0.416 61.772 62.100 0.145 0.000 0.975 82 T CB 1.258 70.261 68.868 0.225 0.000 0.981 82 T HN 0.530 nan 8.240 nan 0.000 0.439 83 D N 1.600 122.061 120.400 0.101 0.000 2.177 83 D HA 0.410 5.042 4.640 -0.013 0.000 0.247 83 D C -0.570 175.810 176.300 0.133 0.000 1.063 83 D CA -0.172 53.874 54.000 0.077 0.000 0.867 83 D CB 1.395 42.232 40.800 0.062 0.000 1.168 83 D HN 0.495 nan 8.370 nan 0.000 0.445 84 c N 2.930 121.603 118.600 0.122 0.000 2.319 84 c HA 0.517 5.079 4.570 -0.013 0.000 0.323 84 c C 0.408 174.627 174.090 0.214 0.000 1.277 84 c CA -0.705 55.720 56.329 0.160 0.000 1.517 84 c CB 0.392 42.936 42.510 0.056 0.000 2.206 84 c HN 0.463 nan 8.230 nan 0.000 0.486 85 R N 1.760 122.441 120.500 0.301 0.000 2.532 85 R HA 0.292 4.624 4.340 -0.013 0.000 0.297 85 R C -0.384 176.054 176.300 0.230 0.000 0.984 85 R CA -0.405 55.848 56.100 0.255 0.000 0.884 85 R CB 1.185 31.566 30.300 0.136 0.000 1.182 85 R HN 0.788 nan 8.270 nan 0.000 0.442 86 E N 1.725 121.982 120.200 0.094 0.000 2.502 86 E HA -0.065 4.277 4.350 -0.013 0.000 0.261 86 E C 0.127 176.652 176.600 -0.126 0.000 0.974 86 E CA 0.608 56.856 56.400 -0.253 0.000 0.936 86 E CB 0.725 30.300 29.700 -0.208 0.000 0.926 86 E HN 0.584 nan 8.360 nan 0.000 0.459 87 T N 0.213 114.668 114.554 -0.164 0.000 2.771 87 T HA 0.237 4.579 4.350 -0.013 0.000 0.290 87 T C 1.345 176.006 174.700 -0.066 0.000 1.005 87 T CA -0.335 61.720 62.100 -0.074 0.000 0.944 87 T CB 1.231 70.063 68.868 -0.060 0.000 1.147 87 T HN 0.458 nan 8.240 nan 0.000 0.534 88 G N 0.215 108.993 108.800 -0.037 0.000 2.408 88 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.217 88 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.217 88 G C 1.580 176.460 174.900 -0.033 0.000 1.150 88 G CA 0.794 45.877 45.100 -0.028 0.000 0.776 88 G HN 0.986 nan 8.290 nan 0.000 0.542 89 S N -0.400 115.278 115.700 -0.037 0.000 2.605 89 S HA 0.317 4.779 4.470 -0.013 0.000 0.217 89 S C 0.964 175.535 174.600 -0.048 0.000 0.958 89 S CA 0.287 58.466 58.200 -0.034 0.000 0.919 89 S CB 0.090 63.274 63.200 -0.027 0.000 0.780 89 S HN 0.196 nan 8.310 nan 0.000 0.507 90 S N 2.014 117.669 115.700 -0.075 0.000 2.533 90 S HA 0.338 4.800 4.470 -0.013 0.000 0.282 90 S C -0.427 174.142 174.600 -0.051 0.000 1.304 90 S CA -0.218 57.923 58.200 -0.098 0.000 1.063 90 S CB 0.174 63.257 63.200 -0.196 0.000 0.881 90 S HN 0.476 nan 8.310 nan 0.000 0.493 91 K N 4.213 124.597 120.400 -0.025 0.000 2.616 91 K HA 0.068 4.380 4.320 -0.013 0.000 0.255 91 K C -1.516 175.117 176.600 0.055 0.000 0.995 91 K CA -0.590 55.710 56.287 0.021 0.000 0.860 91 K CB 1.023 33.529 32.500 0.011 0.000 1.264 91 K HN 0.805 nan 8.250 nan 0.000 0.451 92 Y N 5.985 126.271 120.300 -0.023 0.000 2.904 92 Y HA -0.039 4.503 4.550 -0.013 0.000 0.336 92 Y C -1.325 174.572 175.900 -0.006 0.000 1.263 92 Y CA -0.187 57.908 58.100 -0.009 0.000 1.547 92 Y CB 0.779 39.239 38.460 -0.000 0.000 1.272 92 Y HN 0.460 nan 8.280 nan 0.000 0.596 93 P HA 0.024 nan 4.420 nan 0.000 0.257 93 P C -0.827 176.313 177.300 -0.267 0.000 1.325 93 P CA 0.427 63.040 63.100 -0.812 0.000 0.850 93 P CB 0.228 31.393 31.700 -0.892 0.000 1.324 94 N N 0.657 119.272 118.700 -0.143 0.000 3.298 94 N HA 0.091 4.823 4.740 -0.013 0.000 0.292 94 N C -0.230 175.255 175.510 -0.041 0.000 1.271 94 N CA -0.114 52.892 53.050 -0.073 0.000 1.184 94 N CB -0.225 38.225 38.487 -0.062 0.000 1.452 94 N HN 0.133 nan 8.380 nan 0.000 0.534 95 c N 1.050 119.645 118.600 -0.007 0.000 2.637 95 c HA 0.627 5.189 4.570 -0.013 0.000 0.418 95 c C 1.065 175.098 174.090 -0.094 0.000 1.319 95 c CA -0.741 55.567 56.329 -0.036 0.000 1.949 95 c CB -0.451 42.135 42.510 0.126 0.000 2.639 95 c HN 0.580 nan 8.230 nan 0.000 0.594 96 A N 2.823 125.453 122.820 -0.317 0.000 2.393 96 A HA 0.857 5.169 4.320 -0.013 0.000 0.306 96 A C -1.449 175.832 177.584 -0.505 0.000 1.050 96 A CA -0.377 51.523 52.037 -0.227 0.000 0.724 96 A CB 0.784 19.710 19.000 -0.124 0.000 1.248 96 A HN 0.802 nan 8.150 nan 0.000 0.424 97 Y N 0.258 120.575 120.300 0.028 0.000 2.576 97 Y HA 0.606 5.148 4.550 -0.013 0.000 0.346 97 Y C 0.133 176.059 175.900 0.044 0.000 1.018 97 Y CA -0.746 57.379 58.100 0.041 0.000 1.050 97 Y CB 2.281 40.773 38.460 0.054 0.000 1.280 97 Y HN 0.667 nan 8.280 nan 0.000 0.474 98 K N 0.989 121.524 120.400 0.226 0.000 2.235 98 K HA 0.505 4.817 4.320 -0.013 0.000 0.266 98 K C -1.158 175.545 176.600 0.171 0.000 0.980 98 K CA -0.401 55.975 56.287 0.148 0.000 0.849 98 K CB 1.056 33.617 32.500 0.100 0.000 1.098 98 K HN 0.722 nan 8.250 nan 0.000 0.445 99 T N 2.600 117.242 114.554 0.146 0.000 2.767 99 T HA 0.239 4.581 4.350 -0.013 0.000 0.288 99 T C -0.679 174.081 174.700 0.101 0.000 0.963 99 T CA -0.141 62.050 62.100 0.151 0.000 1.019 99 T CB 1.296 70.263 68.868 0.164 0.000 0.923 99 T HN 0.464 nan 8.240 nan 0.000 0.468 100 T N 4.665 119.276 114.554 0.096 0.000 2.881 100 T HA 0.324 4.666 4.350 -0.013 0.000 0.291 100 T C -0.509 174.221 174.700 0.049 0.000 0.990 100 T CA -0.738 61.400 62.100 0.063 0.000 0.976 100 T CB 1.378 70.285 68.868 0.064 0.000 0.970 100 T HN 0.418 nan 8.240 nan 0.000 0.438 101 Q N 1.549 121.362 119.800 0.021 0.000 2.222 101 Q HA 0.818 5.150 4.340 -0.013 0.000 0.252 101 Q C -0.498 175.513 176.000 0.018 0.000 0.926 101 Q CA -0.590 55.217 55.803 0.008 0.000 0.899 101 Q CB 2.246 30.962 28.738 -0.038 0.000 1.250 101 Q HN 0.848 nan 8.270 nan 0.000 0.441 102 A N 2.409 125.246 122.820 0.027 0.000 2.564 102 A HA 0.616 4.928 4.320 -0.013 0.000 0.291 102 A C -1.562 176.038 177.584 0.027 0.000 1.102 102 A CA -0.811 51.242 52.037 0.026 0.000 0.660 102 A CB 1.355 20.378 19.000 0.037 0.000 1.283 102 A HN 0.714 nan 8.150 nan 0.000 0.430 103 N N 0.240 118.949 118.700 0.015 0.000 2.504 103 N HA 0.595 5.327 4.740 -0.013 0.000 0.280 103 N C -1.236 174.261 175.510 -0.021 0.000 1.052 103 N CA -0.403 52.644 53.050 -0.005 0.000 0.887 103 N CB 1.581 40.056 38.487 -0.020 0.000 1.323 103 N HN 0.591 nan 8.380 nan 0.000 0.509 104 K N 0.517 120.900 120.400 -0.029 0.000 2.548 104 K HA 0.409 4.721 4.320 -0.013 0.000 0.282 104 K C -1.142 175.408 176.600 -0.084 0.000 1.006 104 K CA -0.921 55.346 56.287 -0.033 0.000 0.892 104 K CB 1.633 34.172 32.500 0.066 0.000 1.499 104 K HN 0.400 nan 8.250 nan 0.000 0.433 105 H N 1.310 120.406 119.070 0.043 0.000 2.652 105 H HA 0.270 4.817 4.556 -0.014 0.000 0.349 105 H C 0.069 175.413 175.328 0.026 0.000 1.099 105 H CA -0.081 55.986 56.048 0.031 0.000 1.417 105 H CB 0.911 30.681 29.762 0.014 0.000 1.457 105 H HN 0.502 nan 8.280 nan 0.000 0.568 106 I N 0.181 120.816 120.570 0.110 0.000 2.648 106 I HA 0.543 4.705 4.170 -0.013 0.000 0.304 106 I C -0.635 175.407 176.117 -0.126 0.000 1.009 106 I CA -0.988 60.308 61.300 -0.007 0.000 1.114 106 I CB 1.743 39.793 38.000 0.084 0.000 1.293 106 I HN 0.323 nan 8.210 nan 0.000 0.449 107 I N 5.610 125.967 120.570 -0.354 0.000 2.436 107 I HA 0.561 4.723 4.170 -0.013 0.000 0.289 107 I C -0.521 175.316 176.117 -0.467 0.000 1.010 107 I CA -0.946 60.177 61.300 -0.295 0.000 1.098 107 I CB 1.971 39.839 38.000 -0.222 0.000 1.266 107 I HN 0.584 nan 8.210 nan 0.000 0.434 108 V N 2.416 122.179 119.914 -0.253 0.000 2.962 108 V HA 0.940 5.052 4.120 -0.013 0.000 0.313 108 V C -0.294 175.757 176.094 -0.071 0.000 1.099 108 V CA -0.760 61.404 62.300 -0.226 0.000 0.971 108 V CB 1.754 33.448 31.823 -0.214 0.000 1.028 108 V HN 0.767 nan 8.190 nan 0.000 0.430 109 A N 1.843 124.648 122.820 -0.026 0.000 2.301 109 A HA 0.795 5.107 4.320 -0.013 0.000 0.312 109 A C -0.078 177.453 177.584 -0.088 0.000 1.182 109 A CA -0.331 51.724 52.037 0.030 0.000 0.826 109 A CB 0.533 19.607 19.000 0.123 0.000 1.134 109 A HN 1.190 nan 8.150 nan 0.000 0.501 110 c N 0.960 119.473 118.600 -0.144 0.000 2.529 110 c HA 1.006 5.569 4.570 -0.013 0.000 0.329 110 c C 0.787 174.514 174.090 -0.605 0.000 1.194 110 c CA 0.108 56.107 56.329 -0.550 0.000 1.779 110 c CB 1.287 43.175 42.510 -1.037 0.000 2.322 110 c HN 1.267 nan 8.230 nan 0.000 0.500 111 G N -0.168 108.288 108.800 -0.574 0.000 2.576 111 G HA2 0.751 4.703 3.960 -0.013 0.000 0.290 111 G HA3 0.751 4.703 3.960 -0.013 0.000 0.290 111 G C -0.529 174.374 174.900 0.005 0.000 1.442 111 G CA 0.578 45.595 45.100 -0.139 0.000 0.792 111 G HN 1.895 nan 8.290 nan 0.000 0.491 112 G N -0.432 108.466 108.800 0.164 0.000 2.698 112 G HA2 0.365 4.317 3.960 -0.013 0.000 0.225 112 G HA3 0.365 4.317 3.960 -0.013 0.000 0.225 112 G C -0.873 174.124 174.900 0.160 0.000 1.345 112 G CA 0.145 45.317 45.100 0.120 0.000 0.871 112 G HN 1.299 nan 8.290 nan 0.000 0.540 113 K N 1.473 121.925 120.400 0.086 0.000 2.668 113 K HA 0.580 4.892 4.320 -0.013 0.000 0.246 113 K C -1.761 174.864 176.600 0.041 0.000 0.976 113 K CA -1.125 55.201 56.287 0.066 0.000 0.902 113 K CB 1.118 33.641 32.500 0.039 0.000 1.172 113 K HN 0.748 nan 8.250 nan 0.000 0.452 114 P HA 0.033 nan 4.420 nan 0.000 0.269 114 P C -0.816 176.540 177.300 0.093 0.000 1.215 114 P CA -0.315 62.817 63.100 0.053 0.000 0.780 114 P CB 0.341 32.058 31.700 0.027 0.000 0.898 115 Y N 2.269 122.533 120.300 -0.060 0.000 2.531 115 Y HA 0.322 4.870 4.550 -0.004 0.000 0.347 115 Y C 0.333 176.164 175.900 -0.114 0.000 1.024 115 Y CA -0.274 57.777 58.100 -0.082 0.000 1.306 115 Y CB -0.141 38.260 38.460 -0.099 0.000 1.149 115 Y HN 0.270 nan 8.280 nan 0.000 0.527 116 V N 4.320 124.077 119.914 -0.263 0.000 3.160 116 V HA 0.742 4.855 4.120 -0.013 0.000 0.310 116 V C -2.970 172.869 176.094 -0.424 0.000 1.181 116 V CA -3.320 58.806 62.300 -0.289 0.000 1.047 116 V CB 2.065 33.791 31.823 -0.161 0.000 1.068 116 V HN 0.485 nan 8.190 nan 0.000 0.441 117 P HA 0.222 nan 4.420 nan 0.000 0.264 117 P C 0.034 176.871 177.300 -0.771 0.000 1.193 117 P CA 0.486 63.097 63.100 -0.815 0.000 0.763 117 P CB 1.226 32.140 31.700 -1.310 0.000 0.810 118 V N 2.547 122.187 119.914 -0.457 0.000 3.426 118 V HA 0.162 4.275 4.120 -0.013 0.000 0.279 118 V C -0.129 176.104 176.094 0.231 0.000 1.544 118 V CA 0.408 62.654 62.300 -0.090 0.000 1.017 118 V CB -0.182 31.601 31.823 -0.067 0.000 0.821 118 V HN 0.635 nan 8.190 nan 0.000 0.432 119 H N -0.896 118.242 119.070 0.114 0.000 3.086 119 H HA 0.238 4.785 4.556 -0.014 0.000 0.353 119 H C -2.088 173.409 175.328 0.281 0.000 1.134 119 H CA -0.507 55.704 56.048 0.272 0.000 1.248 119 H CB 1.830 31.662 29.762 0.116 0.000 1.878 119 H HN 0.103 nan 8.280 nan 0.000 0.527 120 F N 4.641 124.302 119.950 -0.483 0.000 2.404 120 F HA 0.150 4.669 4.527 -0.013 0.000 0.358 120 F C 0.595 175.962 175.800 -0.722 0.000 1.120 120 F CA -0.090 57.595 58.000 -0.524 0.000 1.144 120 F CB 0.906 39.309 39.000 -0.995 0.000 1.133 120 F HN 0.671 nan 8.300 nan 0.000 0.495 121 D N 3.545 123.498 120.400 -0.745 0.000 2.269 121 D HA 0.377 5.010 4.640 -0.013 0.000 0.220 121 D C -0.238 175.924 176.300 -0.230 0.000 0.962 121 D CA 1.160 54.948 54.000 -0.354 0.000 0.884 121 D CB 0.488 41.195 40.800 -0.155 0.000 1.023 121 D HN 0.607 nan 8.370 nan 0.000 0.484 122 A N -1.111 121.443 122.820 -0.443 0.000 2.544 122 A HA 0.569 4.881 4.320 -0.013 0.000 0.291 122 A C -1.423 176.083 177.584 -0.130 0.000 1.055 122 A CA -0.273 51.696 52.037 -0.114 0.000 0.651 122 A CB 0.814 19.782 19.000 -0.052 0.000 1.296 122 A HN 0.144 nan 8.150 nan 0.000 0.431 123 S N -0.218 115.541 115.700 0.098 0.000 2.532 123 S HA 0.826 5.288 4.470 -0.013 0.000 0.299 123 S C -0.232 174.424 174.600 0.093 0.000 1.105 123 S CA 0.035 58.314 58.200 0.132 0.000 1.018 123 S CB 0.949 64.297 63.200 0.248 0.000 1.021 123 S HN 2.089 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.854 31.823 0.051 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556