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 1rat_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 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 2.086 122.301 120.200 0.025 0.000 2.608 2 E HA -0.060 4.290 4.350 0.001 0.000 0.259 2 E C -0.243 176.379 176.600 0.037 0.000 0.951 2 E CA 0.718 57.137 56.400 0.031 0.000 0.945 2 E CB 0.492 30.211 29.700 0.031 0.000 0.916 2 E HN 0.555 nan 8.360 nan 0.000 0.477 3 T N 1.397 115.976 114.554 0.041 0.000 2.860 3 T HA 0.280 4.630 4.350 0.001 0.000 0.299 3 T C 1.158 175.895 174.700 0.063 0.000 1.045 3 T CA -0.213 61.915 62.100 0.045 0.000 1.071 3 T CB 1.575 70.468 68.868 0.042 0.000 0.985 3 T HN 0.491 nan 8.240 nan 0.000 0.537 4 A N 1.451 124.310 122.820 0.064 0.000 2.015 4 A HA 0.249 4.570 4.320 0.001 0.000 0.219 4 A C 2.575 180.234 177.584 0.126 0.000 1.163 4 A CA 1.462 53.555 52.037 0.093 0.000 0.646 4 A CB -1.356 17.688 19.000 0.074 0.000 0.806 4 A HN 1.196 nan 8.150 nan 0.000 0.448 5 A N -0.024 122.846 122.820 0.083 0.000 1.872 5 A HA 0.233 4.554 4.320 0.001 0.000 0.214 5 A C 2.506 180.179 177.584 0.149 0.000 1.187 5 A CA 1.827 53.915 52.037 0.085 0.000 0.614 5 A CB -1.019 17.998 19.000 0.030 0.000 0.826 5 A HN 0.955 nan 8.150 nan 0.000 0.442 6 A N -0.024 122.861 122.820 0.108 0.000 1.858 6 A HA -0.203 4.118 4.320 0.001 0.000 0.216 6 A C 2.151 179.806 177.584 0.118 0.000 1.190 6 A CA 2.111 54.208 52.037 0.100 0.000 0.617 6 A CB -0.567 18.472 19.000 0.065 0.000 0.827 6 A HN 0.534 nan 8.150 nan 0.000 0.443 7 K N -1.499 118.970 120.400 0.115 0.000 2.103 7 K HA -0.205 4.116 4.320 0.001 0.000 0.207 7 K C 1.796 178.479 176.600 0.138 0.000 1.048 7 K CA 1.742 58.089 56.287 0.099 0.000 0.930 7 K CB -0.367 32.191 32.500 0.097 0.000 0.716 7 K HN 0.422 nan 8.250 nan 0.000 0.444 8 F N 2.169 122.178 119.950 0.097 0.000 2.091 8 F HA -0.254 4.273 4.527 0.001 0.000 0.299 8 F C 1.921 177.809 175.800 0.146 0.000 1.103 8 F CA 1.989 60.097 58.000 0.181 0.000 1.228 8 F CB -0.062 39.016 39.000 0.131 0.000 0.984 8 F HN 0.154 nan 8.300 nan 0.000 0.477 9 E N -0.228 120.136 120.200 0.273 0.000 2.047 9 E HA -0.256 4.095 4.350 0.001 0.000 0.191 9 E C 2.363 178.968 176.600 0.008 0.000 0.987 9 E CA 1.172 57.665 56.400 0.155 0.000 0.799 9 E CB -0.324 29.477 29.700 0.169 0.000 0.752 9 E HN 0.409 nan 8.360 nan 0.000 0.449 10 R N 0.964 121.465 120.500 0.002 0.000 2.081 10 R HA -0.168 4.172 4.340 0.001 0.000 0.235 10 R C 2.208 178.438 176.300 -0.118 0.000 1.131 10 R CA 1.562 57.642 56.100 -0.033 0.000 0.960 10 R CB 0.075 30.364 30.300 -0.019 0.000 0.856 10 R HN 0.189 nan 8.270 nan 0.000 0.436 11 Q N -1.500 118.128 119.800 -0.287 0.000 2.137 11 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 11 Q C 1.172 176.523 176.000 -1.081 0.000 0.960 11 Q CA 0.886 56.300 55.803 -0.648 0.000 0.847 11 Q CB 0.384 28.616 28.738 -0.845 0.000 0.915 11 Q HN 0.603 nan 8.270 nan 0.000 0.448 12 H N -1.991 116.727 119.070 -0.586 0.000 2.986 12 H HA 0.245 4.802 4.556 0.001 0.000 0.267 12 H C 0.201 175.308 175.328 -0.369 0.000 1.072 12 H CA -0.011 55.596 56.048 -0.734 0.000 1.202 12 H CB 0.923 29.990 29.762 -1.159 0.000 1.535 12 H HN 0.102 nan 8.280 nan 0.000 0.522 13 M N 1.270 120.821 119.600 -0.081 0.000 2.264 13 M HA 0.182 4.663 4.480 0.001 0.000 0.352 13 M C -0.428 175.920 176.300 0.079 0.000 1.173 13 M CA -0.176 55.144 55.300 0.034 0.000 1.075 13 M CB 1.502 34.151 32.600 0.081 0.000 1.621 13 M HN -0.007 nan 8.290 nan 0.000 0.457 14 D N 0.702 121.116 120.400 0.024 0.000 2.714 14 D HA 0.275 4.915 4.640 0.001 0.000 0.264 14 D C 0.031 176.369 176.300 0.064 0.000 1.231 14 D CA -0.001 54.002 54.000 0.005 0.000 0.802 14 D CB 0.617 41.386 40.800 -0.053 0.000 1.319 14 D HN 0.420 nan 8.370 nan 0.000 0.528 15 S N -0.551 115.191 115.700 0.070 0.000 2.547 15 S HA -0.103 4.367 4.470 0.001 0.000 0.235 15 S C 1.869 176.523 174.600 0.089 0.000 0.980 15 S CA 0.885 59.138 58.200 0.087 0.000 0.941 15 S CB 0.023 63.264 63.200 0.069 0.000 0.763 15 S HN 0.545 nan 8.310 nan 0.000 0.532 16 S N 1.124 116.875 115.700 0.086 0.000 2.527 16 S HA 0.034 4.504 4.470 0.001 0.000 0.222 16 S C 0.815 175.464 174.600 0.082 0.000 0.985 16 S CA 0.279 58.518 58.200 0.066 0.000 0.921 16 S CB -0.275 62.947 63.200 0.036 0.000 0.772 16 S HN 0.502 nan 8.310 nan 0.000 0.529 17 T N -0.947 113.694 114.554 0.145 0.000 2.900 17 T HA 0.581 4.932 4.350 0.001 0.000 0.295 17 T C 0.712 175.446 174.700 0.055 0.000 1.044 17 T CA -0.100 62.063 62.100 0.106 0.000 0.995 17 T CB 1.810 70.761 68.868 0.139 0.000 1.072 17 T HN 0.115 nan 8.240 nan 0.000 0.473 18 S N 1.052 116.697 115.700 -0.092 0.000 2.470 18 S HA 0.558 5.029 4.470 0.001 0.000 0.225 18 S C 0.928 175.257 174.600 -0.451 0.000 1.006 18 S CA 0.118 58.237 58.200 -0.136 0.000 0.934 18 S CB -0.405 62.737 63.200 -0.095 0.000 0.778 18 S HN 1.587 nan 8.310 nan 0.000 0.517 19 A N 0.164 122.509 122.820 -0.792 0.000 2.456 19 A HA 0.744 5.064 4.320 0.001 0.000 0.294 19 A C -1.126 175.944 177.584 -0.857 0.000 1.057 19 A CA -0.543 50.836 52.037 -1.097 0.000 0.623 19 A CB -0.098 18.621 19.000 -0.467 0.000 1.338 19 A HN 0.981 nan 8.150 nan 0.000 0.464 20 A N 0.454 122.840 122.820 -0.723 0.000 2.409 20 A HA 0.526 4.847 4.320 0.001 0.000 0.267 20 A C 1.196 178.638 177.584 -0.237 0.000 1.127 20 A CA 0.530 52.191 52.037 -0.627 0.000 0.795 20 A CB -0.243 18.407 19.000 -0.583 0.000 1.061 20 A HN 2.061 nan 8.150 nan 0.000 0.502 21 S N 1.318 116.964 115.700 -0.090 0.000 2.503 21 S HA 0.215 4.686 4.470 0.001 0.000 0.217 21 S C 0.705 175.301 174.600 -0.007 0.000 0.999 21 S CA 0.589 58.763 58.200 -0.044 0.000 0.914 21 S CB -0.382 62.811 63.200 -0.013 0.000 0.782 21 S HN 1.700 nan 8.310 nan 0.000 0.520 22 S N 0.400 116.121 115.700 0.034 0.000 2.607 22 S HA 0.534 5.004 4.470 0.001 0.000 0.273 22 S C 0.700 175.339 174.600 0.066 0.000 1.148 22 S CA -0.011 58.213 58.200 0.040 0.000 0.833 22 S CB 1.107 64.332 63.200 0.041 0.000 1.130 22 S HN 0.402 nan 8.310 nan 0.000 0.470 23 S N 1.130 116.861 115.700 0.052 0.000 2.440 23 S HA -0.132 4.338 4.470 0.001 0.000 0.238 23 S C 0.961 175.617 174.600 0.094 0.000 1.010 23 S CA 1.197 59.438 58.200 0.067 0.000 0.972 23 S CB -0.876 62.352 63.200 0.046 0.000 0.774 23 S HN 0.691 nan 8.310 nan 0.000 0.501 24 N N 0.379 119.129 118.700 0.084 0.000 2.461 24 N HA 0.064 4.804 4.740 0.001 0.000 0.188 24 N C 0.892 176.444 175.510 0.070 0.000 1.134 24 N CA 0.389 53.481 53.050 0.070 0.000 0.878 24 N CB -0.513 37.994 38.487 0.032 0.000 0.972 24 N HN 0.661 nan 8.380 nan 0.000 0.456 25 Y N 1.173 121.462 120.300 -0.018 0.000 2.053 25 Y HA -0.362 4.188 4.550 0.001 0.000 0.277 25 Y C 2.337 178.182 175.900 -0.091 0.000 1.159 25 Y CA 1.727 59.791 58.100 -0.060 0.000 1.125 25 Y CB -0.518 37.916 38.460 -0.044 0.000 0.969 25 Y HN 0.068 nan 8.280 nan 0.000 0.492 26 c N 0.926 119.616 118.600 0.151 0.000 2.429 26 c HA -0.201 4.369 4.570 0.001 0.000 0.277 26 c C 2.519 176.562 174.090 -0.079 0.000 1.262 26 c CA 1.295 57.640 56.329 0.027 0.000 1.733 26 c CB -1.435 41.193 42.510 0.197 0.000 2.010 26 c HN 0.656 nan 8.230 nan 0.000 0.483 27 N N 0.821 119.553 118.700 0.054 0.000 2.061 27 N HA -0.167 4.573 4.740 0.001 0.000 0.193 27 N C 1.757 177.238 175.510 -0.049 0.000 1.030 27 N CA 1.496 54.594 53.050 0.079 0.000 0.856 27 N CB -0.570 37.971 38.487 0.090 0.000 1.023 27 N HN 0.674 nan 8.380 nan 0.000 0.424 28 Q N -0.349 119.374 119.800 -0.129 0.000 2.046 28 Q HA 0.040 4.380 4.340 0.001 0.000 0.200 28 Q C 2.022 177.847 176.000 -0.291 0.000 0.975 28 Q CA 0.987 56.675 55.803 -0.191 0.000 0.836 28 Q CB -0.040 28.568 28.738 -0.217 0.000 0.896 28 Q HN 0.289 nan 8.270 nan 0.000 0.428 29 M N -0.191 119.116 119.600 -0.488 0.000 2.132 29 M HA -0.090 4.390 4.480 0.001 0.000 0.263 29 M C 2.128 178.240 176.300 -0.312 0.000 1.065 29 M CA 1.306 56.216 55.300 -0.650 0.000 1.122 29 M CB -0.664 31.100 32.600 -1.394 0.000 1.365 29 M HN 0.312 nan 8.290 nan 0.000 0.411 30 M N -0.045 119.415 119.600 -0.232 0.000 2.108 30 M HA -0.200 4.280 4.480 0.001 0.000 0.261 30 M C 2.119 178.362 176.300 -0.095 0.000 1.066 30 M CA 1.586 56.782 55.300 -0.173 0.000 1.107 30 M CB -1.348 30.946 32.600 -0.510 0.000 1.356 30 M HN 0.285 nan 8.290 nan 0.000 0.406 31 K N 0.531 120.881 120.400 -0.083 0.000 2.025 31 K HA -0.121 4.200 4.320 0.001 0.000 0.207 31 K C 2.123 178.685 176.600 -0.063 0.000 1.049 31 K CA 1.877 58.137 56.287 -0.044 0.000 0.933 31 K CB 0.050 32.526 32.500 -0.039 0.000 0.714 31 K HN 0.374 nan 8.250 nan 0.000 0.438 32 S N 0.310 115.947 115.700 -0.104 0.000 2.406 32 S HA -0.013 4.458 4.470 0.001 0.000 0.228 32 S C 1.657 176.209 174.600 -0.080 0.000 1.020 32 S CA 0.354 58.494 58.200 -0.100 0.000 0.965 32 S CB -0.126 62.989 63.200 -0.141 0.000 0.798 32 S HN 0.218 nan 8.310 nan 0.000 0.488 33 R N 1.828 122.282 120.500 -0.077 0.000 2.319 33 R HA 0.231 4.572 4.340 0.001 0.000 0.204 33 R C -0.058 176.224 176.300 -0.030 0.000 0.954 33 R CA 0.084 56.161 56.100 -0.039 0.000 1.066 33 R CB -1.218 29.091 30.300 0.015 0.000 0.991 33 R HN 0.488 nan 8.270 nan 0.000 0.486 34 N N 0.132 118.817 118.700 -0.026 0.000 2.776 34 N HA -0.175 4.566 4.740 0.001 0.000 0.250 34 N C 0.263 175.773 175.510 -0.000 0.000 1.112 34 N CA 0.631 53.677 53.050 -0.007 0.000 0.733 34 N CB -1.605 36.879 38.487 -0.004 0.000 1.097 34 N HN 0.288 nan 8.380 nan 0.000 0.558 35 L N 0.020 121.236 121.223 -0.012 0.000 2.612 35 L HA 0.108 4.448 4.340 0.001 0.000 0.230 35 L C 1.662 178.565 176.870 0.055 0.000 1.140 35 L CA 1.248 56.082 54.840 -0.010 0.000 0.896 35 L CB -0.187 41.827 42.059 -0.074 0.000 1.065 35 L HN 0.302 nan 8.230 nan 0.000 0.447 36 T N -6.041 108.566 114.554 0.089 0.000 3.087 36 T HA 0.066 4.416 4.350 0.001 0.000 0.283 36 T C 1.429 176.272 174.700 0.238 0.000 0.956 36 T CA -0.431 61.778 62.100 0.181 0.000 0.894 36 T CB 0.347 69.323 68.868 0.180 0.000 1.160 36 T HN 0.059 nan 8.240 nan 0.000 0.532 37 K N 1.537 122.032 120.400 0.158 0.000 2.015 37 K HA -0.211 4.109 4.320 0.001 0.000 0.216 37 K C 1.107 177.862 176.600 0.258 0.000 1.052 37 K CA 2.458 58.837 56.287 0.154 0.000 0.937 37 K CB -0.118 32.430 32.500 0.080 0.000 0.719 37 K HN 0.253 nan 8.250 nan 0.000 0.446 38 D N -0.463 120.035 120.400 0.163 0.000 2.324 38 D HA 0.026 4.666 4.640 0.001 0.000 0.212 38 D C 0.306 176.449 176.300 -0.262 0.000 0.984 38 D CA 0.509 54.531 54.000 0.036 0.000 0.885 38 D CB 0.417 41.210 40.800 -0.011 0.000 0.996 38 D HN 0.375 nan 8.370 nan 0.000 0.505 39 R N -1.355 119.055 120.500 -0.149 0.000 2.712 39 R HA 0.436 4.777 4.340 0.001 0.000 0.272 39 R C -1.406 174.961 176.300 0.111 0.000 1.032 39 R CA -0.752 55.203 56.100 -0.243 0.000 0.874 39 R CB 0.350 30.529 30.300 -0.201 0.000 1.256 39 R HN -0.186 nan 8.270 nan 0.000 0.468 40 c N 2.012 120.708 118.600 0.160 0.000 2.383 40 c HA 0.228 4.799 4.570 0.001 0.000 0.350 40 c C 0.591 174.785 174.090 0.173 0.000 1.173 40 c CA -0.364 56.097 56.329 0.221 0.000 1.645 40 c CB -0.870 41.736 42.510 0.160 0.000 2.221 40 c HN 0.674 nan 8.230 nan 0.000 0.528 41 K N 5.065 125.584 120.400 0.198 0.000 2.430 41 K HA 0.030 4.350 4.320 0.001 0.000 0.280 41 K C -1.336 175.403 176.600 0.233 0.000 1.063 41 K CA -0.685 55.689 56.287 0.146 0.000 1.071 41 K CB 0.772 33.314 32.500 0.069 0.000 0.899 41 K HN 0.347 nan 8.250 nan 0.000 0.473 42 P HA -0.118 nan 4.420 nan 0.000 0.216 42 P C -0.232 177.197 177.300 0.216 0.000 1.153 42 P CA 0.627 63.823 63.100 0.159 0.000 0.848 42 P CB 0.290 32.039 31.700 0.082 0.000 0.787 43 V N -1.004 119.001 119.914 0.153 0.000 2.925 43 V HA 0.557 4.677 4.120 0.001 0.000 0.311 43 V C -0.814 175.292 176.094 0.020 0.000 1.104 43 V CA -0.575 61.794 62.300 0.114 0.000 0.954 43 V CB 2.170 34.046 31.823 0.088 0.000 1.022 43 V HN -0.039 nan 8.190 nan 0.000 0.427 44 N N 0.440 119.102 118.700 -0.064 0.000 2.516 44 N HA 0.514 5.254 4.740 0.001 0.000 0.268 44 N C -1.305 173.986 175.510 -0.366 0.000 1.096 44 N CA -0.268 52.622 53.050 -0.268 0.000 0.954 44 N CB 2.256 40.493 38.487 -0.416 0.000 1.676 44 N HN 0.642 nan 8.380 nan 0.000 0.490 45 T N 2.411 116.645 114.554 -0.534 0.000 2.855 45 T HA 0.574 4.924 4.350 0.001 0.000 0.281 45 T C -1.116 173.113 174.700 -0.785 0.000 1.007 45 T CA -0.143 61.578 62.100 -0.631 0.000 1.009 45 T CB 0.367 68.658 68.868 -0.962 0.000 0.983 45 T HN 0.241 nan 8.240 nan 0.000 0.455 46 F N 1.546 121.303 119.950 -0.322 0.000 2.482 46 F HA 0.570 5.097 4.527 0.000 0.000 0.331 46 F C -0.171 175.392 175.800 -0.394 0.000 1.115 46 F CA -1.006 56.801 58.000 -0.322 0.000 0.955 46 F CB 1.666 40.558 39.000 -0.179 0.000 1.136 46 F HN 0.173 nan 8.300 nan 0.000 0.452 47 V N 3.447 123.264 119.914 -0.161 0.000 2.384 47 V HA 0.254 4.374 4.120 0.001 0.000 0.287 47 V C -0.214 175.790 176.094 -0.151 0.000 1.020 47 V CA -0.822 61.415 62.300 -0.106 0.000 0.850 47 V CB 0.934 32.789 31.823 0.054 0.000 0.987 47 V HN 0.640 nan 8.190 nan 0.000 0.436 48 H N 4.502 123.613 119.070 0.069 0.000 2.588 48 H HA 0.515 5.071 4.556 0.001 0.000 0.223 48 H C -0.254 175.100 175.328 0.043 0.000 1.804 48 H CA -0.138 55.938 56.048 0.046 0.000 1.269 48 H CB 0.414 30.175 29.762 -0.002 0.000 1.670 48 H HN 0.656 nan 8.280 nan 0.000 0.539 49 E N 0.579 120.858 120.200 0.132 0.000 2.458 49 E HA 0.189 4.539 4.350 0.001 0.000 0.278 49 E C -0.149 176.506 176.600 0.091 0.000 1.004 49 E CA -0.754 55.709 56.400 0.105 0.000 0.823 49 E CB 1.656 31.415 29.700 0.099 0.000 1.396 49 E HN 0.380 nan 8.360 nan 0.000 0.463 50 S N 0.046 115.792 115.700 0.077 0.000 2.593 50 S HA 0.091 4.561 4.470 0.001 0.000 0.269 50 S C 1.194 175.842 174.600 0.079 0.000 1.334 50 S CA -0.539 57.703 58.200 0.070 0.000 1.015 50 S CB 0.695 63.928 63.200 0.055 0.000 0.912 50 S HN 0.518 nan 8.310 nan 0.000 0.541 51 L N 2.358 123.627 121.223 0.077 0.000 1.989 51 L HA 0.010 4.350 4.340 0.001 0.000 0.211 51 L C 2.672 179.582 176.870 0.065 0.000 1.071 51 L CA 2.564 57.457 54.840 0.088 0.000 0.749 51 L CB -1.773 40.335 42.059 0.081 0.000 0.890 51 L HN 0.963 nan 8.230 nan 0.000 0.431 52 A N -0.826 122.023 122.820 0.048 0.000 1.917 52 A HA -0.267 4.054 4.320 0.001 0.000 0.219 52 A C 2.000 179.603 177.584 0.032 0.000 1.182 52 A CA 2.073 54.129 52.037 0.032 0.000 0.633 52 A CB -0.975 18.043 19.000 0.029 0.000 0.819 52 A HN 0.579 nan 8.150 nan 0.000 0.448 53 D N -0.529 119.898 120.400 0.045 0.000 2.144 53 D HA -0.083 4.557 4.640 0.001 0.000 0.199 53 D C 2.033 178.360 176.300 0.044 0.000 0.984 53 D CA 1.343 55.371 54.000 0.048 0.000 0.834 53 D CB -0.300 40.536 40.800 0.059 0.000 0.955 53 D HN 0.259 nan 8.370 nan 0.000 0.465 54 V N 0.552 120.503 119.914 0.062 0.000 2.323 54 V HA -0.203 3.917 4.120 0.001 0.000 0.244 54 V C 2.397 178.483 176.094 -0.014 0.000 1.041 54 V CA 1.405 63.749 62.300 0.073 0.000 1.025 54 V CB -0.522 31.407 31.823 0.177 0.000 0.656 54 V HN 0.147 nan 8.190 nan 0.000 0.451 55 Q N -0.052 119.733 119.800 -0.024 0.000 2.234 55 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 55 Q C 2.251 178.189 176.000 -0.102 0.000 0.980 55 Q CA 1.600 57.346 55.803 -0.095 0.000 0.869 55 Q CB -0.376 28.331 28.738 -0.051 0.000 0.912 55 Q HN 0.680 nan 8.270 nan 0.000 0.436 56 A N 0.029 122.814 122.820 -0.059 0.000 2.119 56 A HA -0.065 4.256 4.320 0.001 0.000 0.217 56 A C 2.145 179.663 177.584 -0.109 0.000 1.153 56 A CA 0.627 52.628 52.037 -0.059 0.000 0.692 56 A CB -0.231 18.764 19.000 -0.009 0.000 0.799 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.762 119.077 119.914 -0.124 0.000 2.594 57 V HA -0.300 3.821 4.120 0.001 0.000 0.253 57 V C 2.294 178.222 176.094 -0.276 0.000 1.069 57 V CA 1.823 64.026 62.300 -0.161 0.000 1.082 57 V CB -1.037 30.728 31.823 -0.097 0.000 0.680 57 V HN 0.723 nan 8.190 nan 0.000 0.469 58 c N 0.864 119.240 118.600 -0.372 0.000 2.421 58 c HA -0.046 4.525 4.570 0.001 0.000 0.296 58 c C 2.121 175.739 174.090 -0.786 0.000 1.470 58 c CA 1.111 57.000 56.329 -0.734 0.000 1.779 58 c CB -1.765 40.375 42.510 -0.617 0.000 1.715 58 c HN 0.724 nan 8.230 nan 0.000 0.564 59 S N -1.781 113.673 115.700 -0.411 0.000 2.855 59 S HA 0.247 4.718 4.470 0.001 0.000 0.249 59 S C 0.074 174.593 174.600 -0.135 0.000 1.033 59 S CA -0.499 57.560 58.200 -0.235 0.000 1.038 59 S CB 0.016 63.164 63.200 -0.087 0.000 0.960 59 S HN 0.687 nan 8.310 nan 0.000 0.548 60 Q N 1.190 120.842 119.800 -0.247 0.000 2.997 60 Q HA 0.442 4.782 4.340 0.001 0.000 0.195 60 Q C -0.468 175.413 176.000 -0.198 0.000 1.138 60 Q CA -0.950 54.505 55.803 -0.579 0.000 0.552 60 Q CB 0.145 28.243 28.738 -1.066 0.000 4.881 60 Q HN 0.133 nan 8.270 nan 0.000 0.330 61 K N 2.361 122.580 120.400 -0.302 0.000 2.338 61 K HA 0.024 4.345 4.320 0.001 0.000 0.290 61 K C -0.399 176.222 176.600 0.034 0.000 1.069 61 K CA 0.123 56.417 56.287 0.011 0.000 0.941 61 K CB -0.092 32.422 32.500 0.023 0.000 1.023 61 K HN 0.390 nan 8.250 nan 0.000 0.477 62 N N 3.304 122.033 118.700 0.048 0.000 2.492 62 N HA 0.159 4.899 4.740 0.001 0.000 0.260 62 N C -1.352 174.030 175.510 -0.214 0.000 1.215 62 N CA 0.137 53.045 53.050 -0.238 0.000 0.923 62 N CB 0.695 39.110 38.487 -0.120 0.000 1.092 62 N HN 0.321 nan 8.380 nan 0.000 0.448 63 V N 1.474 121.196 119.914 -0.320 0.000 3.098 63 V HA 0.496 4.616 4.120 0.001 0.000 0.294 63 V C -1.126 174.837 176.094 -0.218 0.000 1.351 63 V CA -0.759 61.420 62.300 -0.201 0.000 0.999 63 V CB 1.700 33.433 31.823 -0.151 0.000 1.104 63 V HN 0.872 nan 8.190 nan 0.000 0.438 64 A N 4.355 127.092 122.820 -0.139 0.000 2.409 64 A HA 0.551 4.871 4.320 0.001 0.000 0.262 64 A C 0.463 177.991 177.584 -0.094 0.000 1.113 64 A CA -0.018 51.952 52.037 -0.111 0.000 0.790 64 A CB -0.029 18.927 19.000 -0.073 0.000 1.046 64 A HN 1.143 nan 8.150 nan 0.000 0.496 65 c N 2.035 120.585 118.600 -0.083 0.000 2.745 65 c HA 0.093 4.663 4.570 0.001 0.000 0.387 65 c C 2.165 176.240 174.090 -0.026 0.000 1.312 65 c CA -0.400 55.903 56.329 -0.044 0.000 2.204 65 c CB -0.112 42.390 42.510 -0.014 0.000 2.686 65 c HN 1.046 nan 8.230 nan 0.000 0.705 66 K N 1.792 122.192 120.400 -0.000 0.000 2.059 66 K HA -0.212 4.108 4.320 0.001 0.000 0.212 66 K C 1.642 178.239 176.600 -0.005 0.000 1.050 66 K CA 2.174 58.462 56.287 0.002 0.000 0.927 66 K CB -0.343 32.173 32.500 0.028 0.000 0.714 66 K HN 0.800 nan 8.250 nan 0.000 0.447 67 N N -0.065 118.630 118.700 -0.008 0.000 2.571 67 N HA -0.071 4.669 4.740 0.001 0.000 0.189 67 N C 1.061 176.553 175.510 -0.029 0.000 1.154 67 N CA 1.402 54.438 53.050 -0.023 0.000 0.907 67 N CB 0.433 38.893 38.487 -0.044 0.000 0.977 67 N HN 0.377 nan 8.380 nan 0.000 0.449 68 G N -0.700 108.082 108.800 -0.030 0.000 2.254 68 G HA2 -0.283 3.677 3.960 0.001 0.000 0.225 68 G HA3 -0.283 3.677 3.960 0.001 0.000 0.225 68 G C -0.170 174.706 174.900 -0.040 0.000 1.003 68 G CA 0.072 45.153 45.100 -0.033 0.000 0.622 68 G HN 0.503 nan 8.290 nan 0.000 0.507 69 Q N 0.868 120.642 119.800 -0.044 0.000 2.386 69 Q HA 0.372 4.712 4.340 0.001 0.000 0.282 69 Q C 1.565 177.529 176.000 -0.060 0.000 1.050 69 Q CA 1.027 56.803 55.803 -0.045 0.000 0.918 69 Q CB 0.523 29.233 28.738 -0.046 0.000 1.266 69 Q HN 0.541 nan 8.270 nan 0.000 0.423 70 T N -2.244 112.278 114.554 -0.054 0.000 3.163 70 T HA 0.021 4.372 4.350 0.001 0.000 0.252 70 T C 0.504 175.138 174.700 -0.110 0.000 1.056 70 T CA -0.252 61.797 62.100 -0.084 0.000 0.947 70 T CB -0.073 68.764 68.868 -0.051 0.000 1.016 70 T HN 0.607 nan 8.240 nan 0.000 0.554 71 N N 0.554 119.215 118.700 -0.066 0.000 2.451 71 N HA 0.157 4.897 4.740 0.001 0.000 0.264 71 N C -0.506 174.912 175.510 -0.152 0.000 1.167 71 N CA -0.484 52.569 53.050 0.004 0.000 0.898 71 N CB -0.793 37.791 38.487 0.162 0.000 1.176 71 N HN 0.270 nan 8.380 nan 0.000 0.507 72 c N 0.550 118.920 118.600 -0.382 0.000 2.365 72 c HA 0.615 5.185 4.570 0.001 0.000 0.349 72 c C -0.776 172.811 174.090 -0.839 0.000 1.191 72 c CA -0.292 55.810 56.329 -0.378 0.000 2.114 72 c CB -0.175 42.215 42.510 -0.199 0.000 2.367 72 c HN 0.461 nan 8.230 nan 0.000 0.530 73 Y N 0.559 120.783 120.300 -0.126 0.000 2.479 73 Y HA 0.434 4.984 4.550 0.001 0.000 0.338 73 Y C -0.148 175.650 175.900 -0.169 0.000 1.055 73 Y CA -0.493 57.523 58.100 -0.140 0.000 1.023 73 Y CB 1.137 39.504 38.460 -0.155 0.000 1.287 73 Y HN 0.595 nan 8.280 nan 0.000 0.447 74 Q N 2.221 121.989 119.800 -0.052 0.000 2.290 74 Q HA 0.471 4.812 4.340 0.001 0.000 0.259 74 Q C -0.350 175.590 176.000 -0.101 0.000 0.941 74 Q CA -0.763 54.995 55.803 -0.076 0.000 0.912 74 Q CB 1.157 29.843 28.738 -0.087 0.000 1.244 74 Q HN 0.797 nan 8.270 nan 0.000 0.441 75 S N 3.328 119.012 115.700 -0.027 0.000 2.549 75 S HA 0.010 4.480 4.470 0.001 0.000 0.286 75 S C 0.463 175.132 174.600 0.114 0.000 1.314 75 S CA -0.255 57.940 58.200 -0.008 0.000 1.062 75 S CB 0.375 63.622 63.200 0.078 0.000 0.865 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.510 122.894 120.300 0.140 0.000 2.224 76 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 76 Y C 1.767 177.816 175.900 0.248 0.000 1.146 76 Y CA 0.636 58.819 58.100 0.138 0.000 1.182 76 Y CB -0.714 37.798 38.460 0.086 0.000 0.983 76 Y HN 0.585 nan 8.280 nan 0.000 0.524 77 S N -0.574 115.333 115.700 0.344 0.000 2.651 77 S HA 0.357 4.828 4.470 0.001 0.000 0.291 77 S C 0.258 174.831 174.600 -0.044 0.000 1.141 77 S CA -0.669 57.638 58.200 0.179 0.000 1.027 77 S CB 1.250 64.515 63.200 0.109 0.000 1.043 77 S HN 0.319 nan 8.310 nan 0.000 0.530 78 T N 0.131 114.504 114.554 -0.301 0.000 2.860 78 T HA 0.584 4.934 4.350 0.001 0.000 0.299 78 T C -0.210 174.418 174.700 -0.119 0.000 1.045 78 T CA -0.379 61.478 62.100 -0.406 0.000 1.071 78 T CB 0.039 68.703 68.868 -0.341 0.000 0.985 78 T HN 0.492 nan 8.240 nan 0.000 0.537 79 M N 1.423 120.985 119.600 -0.063 0.000 2.484 79 M HA 0.360 4.840 4.480 0.001 0.000 0.289 79 M C -0.208 176.117 176.300 0.040 0.000 1.206 79 M CA -0.868 54.444 55.300 0.020 0.000 0.892 79 M CB 2.738 35.377 32.600 0.066 0.000 1.712 79 M HN 0.779 nan 8.290 nan 0.000 0.462 80 S N 2.593 118.335 115.700 0.069 0.000 2.505 80 S HA 0.651 5.122 4.470 0.001 0.000 0.276 80 S C -0.779 173.934 174.600 0.189 0.000 1.274 80 S CA -0.538 57.722 58.200 0.101 0.000 1.053 80 S CB -0.196 63.050 63.200 0.077 0.000 0.919 80 S HN 0.487 nan 8.310 nan 0.000 0.490 81 I N 1.742 122.416 120.570 0.174 0.000 3.074 81 I HA 0.710 4.880 4.170 0.001 0.000 0.310 81 I C -0.653 175.554 176.117 0.149 0.000 1.153 81 I CA -0.574 60.815 61.300 0.150 0.000 0.993 81 I CB 2.250 40.295 38.000 0.075 0.000 1.237 81 I HN 0.360 nan 8.210 nan 0.000 0.443 82 T N 2.081 116.698 114.554 0.105 0.000 2.841 82 T HA 0.323 4.673 4.350 0.001 0.000 0.285 82 T C -1.306 173.444 174.700 0.082 0.000 0.991 82 T CA -0.319 61.838 62.100 0.094 0.000 0.966 82 T CB 0.959 69.866 68.868 0.065 0.000 0.962 82 T HN 0.755 nan 8.240 nan 0.000 0.438 83 D N 2.290 122.730 120.400 0.066 0.000 2.232 83 D HA 0.331 4.972 4.640 0.001 0.000 0.242 83 D C -0.703 175.660 176.300 0.105 0.000 1.093 83 D CA -0.346 53.684 54.000 0.051 0.000 0.845 83 D CB 0.925 41.755 40.800 0.050 0.000 1.124 83 D HN 0.481 nan 8.370 nan 0.000 0.467 84 c N 4.395 123.055 118.600 0.101 0.000 2.379 84 c HA 0.605 5.176 4.570 0.001 0.000 0.323 84 c C 0.107 174.333 174.090 0.227 0.000 1.262 84 c CA -0.828 55.602 56.329 0.169 0.000 1.581 84 c CB 0.543 43.100 42.510 0.078 0.000 2.221 84 c HN 0.559 nan 8.230 nan 0.000 0.497 85 R N 1.507 122.194 120.500 0.311 0.000 2.574 85 R HA 0.364 4.704 4.340 0.001 0.000 0.288 85 R C -0.664 175.745 176.300 0.181 0.000 1.004 85 R CA -0.523 55.724 56.100 0.245 0.000 0.895 85 R CB 1.766 32.142 30.300 0.126 0.000 1.191 85 R HN 0.751 nan 8.270 nan 0.000 0.444 86 E N 1.542 121.740 120.200 -0.003 0.000 2.467 86 E HA -0.041 4.309 4.350 0.001 0.000 0.264 86 E C 0.248 176.761 176.600 -0.144 0.000 1.020 86 E CA 0.570 56.773 56.400 -0.329 0.000 0.945 86 E CB 0.600 30.109 29.700 -0.318 0.000 0.942 86 E HN 0.519 nan 8.360 nan 0.000 0.449 87 T N -0.744 113.706 114.554 -0.172 0.000 2.847 87 T HA 0.258 4.609 4.350 0.001 0.000 0.279 87 T C 1.354 176.009 174.700 -0.075 0.000 0.984 87 T CA -0.458 61.594 62.100 -0.079 0.000 0.988 87 T CB 1.465 70.297 68.868 -0.060 0.000 1.040 87 T HN 0.491 nan 8.240 nan 0.000 0.528 88 G N 0.140 108.916 108.800 -0.041 0.000 2.448 88 G HA2 -0.123 3.838 3.960 0.001 0.000 0.219 88 G HA3 -0.123 3.838 3.960 0.001 0.000 0.219 88 G C 1.436 176.314 174.900 -0.036 0.000 1.127 88 G CA 0.522 45.603 45.100 -0.032 0.000 0.766 88 G HN 0.688 nan 8.290 nan 0.000 0.552 89 S N -0.224 115.451 115.700 -0.041 0.000 2.575 89 S HA 0.212 4.682 4.470 0.001 0.000 0.215 89 S C 1.225 175.795 174.600 -0.050 0.000 0.966 89 S CA -0.216 57.961 58.200 -0.037 0.000 0.911 89 S CB 0.156 63.338 63.200 -0.029 0.000 0.780 89 S HN 0.305 nan 8.310 nan 0.000 0.514 90 S N 2.485 118.134 115.700 -0.084 0.000 2.544 90 S HA 0.152 4.623 4.470 0.001 0.000 0.290 90 S C -0.255 174.311 174.600 -0.056 0.000 1.276 90 S CA 0.193 58.326 58.200 -0.112 0.000 1.075 90 S CB 0.057 63.121 63.200 -0.226 0.000 0.849 90 S HN 0.405 nan 8.310 nan 0.000 0.494 91 K N 4.391 124.777 120.400 -0.025 0.000 2.619 91 K HA 0.149 4.469 4.320 0.001 0.000 0.251 91 K C -1.463 175.167 176.600 0.051 0.000 0.987 91 K CA -0.699 55.602 56.287 0.023 0.000 0.844 91 K CB 0.746 33.254 32.500 0.013 0.000 1.237 91 K HN 0.683 nan 8.250 nan 0.000 0.447 92 Y N 5.686 125.975 120.300 -0.018 0.000 2.811 92 Y HA -0.015 4.535 4.550 0.001 0.000 0.334 92 Y C -1.352 174.547 175.900 -0.002 0.000 1.247 92 Y CA -0.428 57.670 58.100 -0.003 0.000 1.526 92 Y CB 0.850 39.311 38.460 0.002 0.000 1.284 92 Y HN 0.554 nan 8.280 nan 0.000 0.586 93 P HA -0.025 nan 4.420 nan 0.000 0.245 93 P C -0.714 176.359 177.300 -0.379 0.000 1.212 93 P CA 0.639 63.124 63.100 -1.024 0.000 0.774 93 P CB 0.272 31.419 31.700 -0.922 0.000 0.999 94 N N 0.751 119.339 118.700 -0.187 0.000 3.188 94 N HA 0.074 4.815 4.740 0.001 0.000 0.279 94 N C -0.219 175.266 175.510 -0.043 0.000 1.213 94 N CA -0.092 52.904 53.050 -0.090 0.000 1.138 94 N CB -0.463 37.984 38.487 -0.066 0.000 1.417 94 N HN 0.127 nan 8.380 nan 0.000 0.526 95 c N 1.183 119.780 118.600 -0.004 0.000 2.648 95 c HA 0.551 5.121 4.570 0.001 0.000 0.419 95 c C 1.105 175.188 174.090 -0.012 0.000 1.352 95 c CA -0.793 55.545 56.329 0.014 0.000 1.816 95 c CB -1.031 41.601 42.510 0.204 0.000 2.598 95 c HN 0.593 nan 8.230 nan 0.000 0.598 96 A N 3.155 125.824 122.820 -0.251 0.000 2.449 96 A HA 0.859 5.180 4.320 0.001 0.000 0.302 96 A C -1.486 175.801 177.584 -0.494 0.000 1.048 96 A CA -0.427 51.512 52.037 -0.164 0.000 0.708 96 A CB 0.901 19.850 19.000 -0.085 0.000 1.274 96 A HN 0.778 nan 8.150 nan 0.000 0.410 97 Y N 0.305 120.626 120.300 0.035 0.000 2.524 97 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 97 Y C 0.079 176.010 175.900 0.052 0.000 1.005 97 Y CA -0.979 57.150 58.100 0.048 0.000 1.025 97 Y CB 2.113 40.613 38.460 0.067 0.000 1.275 97 Y HN 0.624 nan 8.280 nan 0.000 0.460 98 K N 1.199 121.713 120.400 0.190 0.000 2.227 98 K HA 0.412 4.732 4.320 0.001 0.000 0.280 98 K C -0.912 175.789 176.600 0.169 0.000 1.041 98 K CA -0.167 56.202 56.287 0.137 0.000 0.905 98 K CB 0.659 33.211 32.500 0.086 0.000 1.068 98 K HN 0.646 nan 8.250 nan 0.000 0.470 99 T N 3.943 118.585 114.554 0.146 0.000 2.767 99 T HA 0.360 4.710 4.350 0.001 0.000 0.288 99 T C -0.734 174.016 174.700 0.083 0.000 0.963 99 T CA -0.409 61.776 62.100 0.141 0.000 1.019 99 T CB 0.859 69.814 68.868 0.145 0.000 0.923 99 T HN 0.572 nan 8.240 nan 0.000 0.468 100 T N 3.701 118.297 114.554 0.069 0.000 2.881 100 T HA 0.397 4.747 4.350 0.001 0.000 0.291 100 T C -0.484 174.229 174.700 0.021 0.000 0.990 100 T CA -0.745 61.380 62.100 0.041 0.000 0.976 100 T CB 1.803 70.699 68.868 0.048 0.000 0.970 100 T HN 0.430 nan 8.240 nan 0.000 0.438 101 Q N 2.052 121.848 119.800 -0.006 0.000 2.230 101 Q HA 0.806 5.146 4.340 0.001 0.000 0.248 101 Q C -0.893 175.104 176.000 -0.005 0.000 0.915 101 Q CA -0.304 55.483 55.803 -0.028 0.000 0.900 101 Q CB 1.204 29.896 28.738 -0.076 0.000 1.229 101 Q HN 0.952 nan 8.270 nan 0.000 0.439 102 A N 3.202 126.026 122.820 0.007 0.000 2.566 102 A HA 0.647 4.967 4.320 0.001 0.000 0.290 102 A C -1.613 175.982 177.584 0.019 0.000 1.071 102 A CA -0.889 51.156 52.037 0.014 0.000 0.658 102 A CB 1.269 20.287 19.000 0.030 0.000 1.285 102 A HN 0.760 nan 8.150 nan 0.000 0.427 103 N N 0.469 119.174 118.700 0.009 0.000 2.569 103 N HA 0.540 5.281 4.740 0.001 0.000 0.254 103 N C -1.037 174.458 175.510 -0.025 0.000 1.004 103 N CA -0.411 52.635 53.050 -0.007 0.000 0.904 103 N CB 1.156 39.629 38.487 -0.023 0.000 1.165 103 N HN 0.628 nan 8.380 nan 0.000 0.513 104 K N 0.060 120.447 120.400 -0.022 0.000 2.522 104 K HA 0.463 4.783 4.320 0.001 0.000 0.275 104 K C -1.157 175.409 176.600 -0.058 0.000 1.006 104 K CA -0.941 55.326 56.287 -0.034 0.000 0.890 104 K CB 1.240 33.781 32.500 0.069 0.000 1.475 104 K HN 0.267 nan 8.250 nan 0.000 0.441 105 H N 0.522 119.626 119.070 0.057 0.000 2.690 105 H HA 0.264 4.820 4.556 0.001 0.000 0.365 105 H C 0.062 175.412 175.328 0.036 0.000 1.142 105 H CA -0.071 56.004 56.048 0.045 0.000 1.417 105 H CB 0.483 30.261 29.762 0.028 0.000 1.446 105 H HN 0.500 nan 8.280 nan 0.000 0.599 106 I N -0.132 120.513 120.570 0.125 0.000 2.693 106 I HA 0.555 4.725 4.170 0.001 0.000 0.303 106 I C -0.875 175.166 176.117 -0.126 0.000 1.025 106 I CA -0.890 60.408 61.300 -0.002 0.000 1.086 106 I CB 1.874 39.926 38.000 0.086 0.000 1.268 106 I HN 0.390 nan 8.210 nan 0.000 0.440 107 I N 6.022 126.384 120.570 -0.348 0.000 2.468 107 I HA 0.504 4.675 4.170 0.001 0.000 0.285 107 I C -0.520 175.304 176.117 -0.487 0.000 1.039 107 I CA -0.912 60.195 61.300 -0.322 0.000 1.074 107 I CB 1.957 39.803 38.000 -0.258 0.000 1.228 107 I HN 0.586 nan 8.210 nan 0.000 0.436 108 V N 2.594 122.328 119.914 -0.300 0.000 2.914 108 V HA 0.936 5.057 4.120 0.001 0.000 0.314 108 V C -0.126 175.902 176.094 -0.111 0.000 1.084 108 V CA -0.690 61.444 62.300 -0.276 0.000 0.963 108 V CB 1.821 33.498 31.823 -0.244 0.000 1.025 108 V HN 0.749 nan 8.190 nan 0.000 0.432 109 A N 2.060 124.855 122.820 -0.041 0.000 2.301 109 A HA 0.765 5.085 4.320 0.001 0.000 0.298 109 A C -0.011 177.510 177.584 -0.105 0.000 1.185 109 A CA -0.306 51.753 52.037 0.037 0.000 0.830 109 A CB 0.228 19.324 19.000 0.159 0.000 1.112 109 A HN 1.222 nan 8.150 nan 0.000 0.508 110 c N 1.389 119.895 118.600 -0.157 0.000 2.529 110 c HA 0.869 5.439 4.570 0.001 0.000 0.329 110 c C 0.056 173.890 174.090 -0.426 0.000 1.194 110 c CA -0.572 55.446 56.329 -0.519 0.000 1.779 110 c CB 0.990 42.889 42.510 -1.017 0.000 2.322 110 c HN 0.950 nan 8.230 nan 0.000 0.500 111 E N -0.072 119.928 120.200 -0.332 0.000 2.412 111 E HA 0.590 4.940 4.350 0.001 0.000 0.279 111 E C -0.168 176.497 176.600 0.109 0.000 0.984 111 E CA -0.244 56.167 56.400 0.018 0.000 0.788 111 E CB 2.175 31.895 29.700 0.034 0.000 1.277 111 E HN 1.324 nan 8.360 nan 0.000 0.455 112 G N 1.888 110.815 108.800 0.212 0.000 2.725 112 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 112 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 112 G C -0.854 174.153 174.900 0.178 0.000 1.357 112 G CA -0.323 44.867 45.100 0.150 0.000 0.866 112 G HN 0.526 nan 8.290 nan 0.000 0.548 113 N N 0.983 119.735 118.700 0.088 0.000 2.549 113 N HA 0.497 5.237 4.740 0.001 0.000 0.281 113 N C -2.379 173.156 175.510 0.040 0.000 1.084 113 N CA -0.917 52.168 53.050 0.059 0.000 0.862 113 N CB 1.255 39.755 38.487 0.022 0.000 1.333 113 N HN 0.518 nan 8.380 nan 0.000 0.523 114 P HA 0.074 nan 4.420 nan 0.000 0.269 114 P C -0.936 176.424 177.300 0.099 0.000 1.209 114 P CA 0.004 63.136 63.100 0.053 0.000 0.776 114 P CB 0.324 32.039 31.700 0.026 0.000 0.876 115 Y N 3.267 123.527 120.300 -0.067 0.000 2.539 115 Y HA 0.370 4.921 4.550 0.001 0.000 0.352 115 Y C 0.056 175.882 175.900 -0.123 0.000 1.004 115 Y CA -0.524 57.522 58.100 -0.090 0.000 1.278 115 Y CB -0.182 38.212 38.460 -0.110 0.000 1.136 115 Y HN 0.192 nan 8.280 nan 0.000 0.528 116 V N 4.214 123.978 119.914 -0.250 0.000 3.074 116 V HA 0.741 4.861 4.120 0.001 0.000 0.314 116 V C -2.888 172.938 176.094 -0.446 0.000 1.117 116 V CA -3.407 58.709 62.300 -0.306 0.000 1.014 116 V CB 1.899 33.622 31.823 -0.165 0.000 1.057 116 V HN 0.481 nan 8.190 nan 0.000 0.438 117 P HA 0.270 nan 4.420 nan 0.000 0.266 117 P C 0.041 176.910 177.300 -0.718 0.000 1.195 117 P CA 0.350 62.942 63.100 -0.846 0.000 0.768 117 P CB 1.163 31.980 31.700 -1.471 0.000 0.838 118 V N 1.232 120.904 119.914 -0.403 0.000 3.380 118 V HA 0.164 4.284 4.120 0.001 0.000 0.277 118 V C -0.359 175.896 176.094 0.269 0.000 1.590 118 V CA 0.399 62.679 62.300 -0.034 0.000 1.019 118 V CB -0.213 31.575 31.823 -0.059 0.000 0.828 118 V HN 0.728 nan 8.190 nan 0.000 0.427 119 H N -1.188 117.948 119.070 0.110 0.000 3.085 119 H HA 0.431 4.988 4.556 0.001 0.000 0.356 119 H C -1.845 173.606 175.328 0.205 0.000 1.178 119 H CA -0.638 55.541 56.048 0.219 0.000 1.214 119 H CB 1.551 31.364 29.762 0.084 0.000 1.881 119 H HN 0.001 nan 8.280 nan 0.000 0.538 120 F N 4.546 124.122 119.950 -0.623 0.000 2.371 120 F HA 0.236 4.764 4.527 0.000 0.000 0.363 120 F C 0.437 175.692 175.800 -0.908 0.000 1.122 120 F CA -0.222 57.371 58.000 -0.678 0.000 1.129 120 F CB 1.034 39.373 39.000 -1.102 0.000 1.173 120 F HN 0.810 nan 8.300 nan 0.000 0.489 121 D N 3.580 123.354 120.400 -1.044 0.000 2.197 121 D HA 0.336 4.976 4.640 0.001 0.000 0.212 121 D C -0.165 175.944 176.300 -0.318 0.000 0.963 121 D CA 1.238 54.914 54.000 -0.540 0.000 0.864 121 D CB 0.427 41.064 40.800 -0.272 0.000 1.009 121 D HN 0.575 nan 8.370 nan 0.000 0.479 122 A N -1.160 121.356 122.820 -0.507 0.000 2.566 122 A HA 0.573 4.893 4.320 0.001 0.000 0.290 122 A C -1.369 176.113 177.584 -0.169 0.000 1.071 122 A CA -0.331 51.595 52.037 -0.184 0.000 0.658 122 A CB 0.968 19.912 19.000 -0.093 0.000 1.285 122 A HN 0.140 nan 8.150 nan 0.000 0.427 123 S N -0.181 115.575 115.700 0.093 0.000 2.502 123 S HA 0.840 5.310 4.470 0.001 0.000 0.304 123 S C -0.144 174.512 174.600 0.094 0.000 1.097 123 S CA 0.063 58.351 58.200 0.148 0.000 1.045 123 S CB 0.885 64.238 63.200 0.254 0.000 1.019 123 S HN 2.267 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556