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 1i7q_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADILLLDNVD SFTYNLVDQL RASGHQVVIY RNQIGAEVII ERLQHMXEQP DATA SEQUENCE VLMLSPGPGT PSEAGCMPEL LQRLRGQLPI IGICLGHQAI VEAYGGQVGQ DATA SEQUENCE AGEILHGKAS AIAHDGEGMF AGMANPLPVA RYHSLVGSNI PAXDLTVNAR DATA SEQUENCE FGEMVMAVRD DRRRVCGFQF HPESILTTHG ARLLEQTLAW ALAK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.664 177.584 0.133 0.000 1.274 2 A CA 0.000 52.146 52.037 0.181 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 D N 1.041 121.482 120.400 0.068 0.000 2.274 3 D HA 0.627 5.266 4.640 -0.000 0.000 0.239 3 D C -0.581 175.738 176.300 0.031 0.000 1.104 3 D CA 0.477 54.513 54.000 0.061 0.000 0.840 3 D CB 1.015 41.849 40.800 0.057 0.000 1.100 3 D HN 0.436 nan 8.370 nan 0.000 0.477 4 I N 2.477 123.067 120.570 0.033 0.000 2.465 4 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 4 I C -0.693 175.443 176.117 0.030 0.000 1.014 4 I CA -0.919 60.387 61.300 0.010 0.000 1.093 4 I CB 2.190 40.180 38.000 -0.017 0.000 1.267 4 I HN 0.048 nan 8.210 nan 0.000 0.431 5 L N 7.495 128.734 121.223 0.026 0.000 2.262 5 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 5 L C -1.158 175.732 176.870 0.033 0.000 1.035 5 L CA -0.597 54.275 54.840 0.053 0.000 0.820 5 L CB 1.204 43.285 42.059 0.037 0.000 1.204 5 L HN 0.474 nan 8.230 nan 0.000 0.424 6 L N 6.277 127.521 121.223 0.035 0.000 2.265 6 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 6 L C -0.852 176.024 176.870 0.010 0.000 1.033 6 L CA -0.346 54.490 54.840 -0.006 0.000 0.814 6 L CB 1.493 43.521 42.059 -0.052 0.000 1.203 6 L HN 0.588 nan 8.230 nan 0.000 0.423 7 L N 5.110 126.333 121.223 0.001 0.000 2.278 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 7 L C -0.486 176.370 176.870 -0.022 0.000 1.072 7 L CA 0.139 54.986 54.840 0.011 0.000 0.819 7 L CB 0.561 42.620 42.059 -0.001 0.000 1.176 7 L HN 0.652 nan 8.230 nan 0.000 0.435 8 D N 3.710 124.096 120.400 -0.024 0.000 2.393 8 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 8 D C -0.017 176.268 176.300 -0.025 0.000 1.192 8 D CA 0.045 54.011 54.000 -0.057 0.000 0.882 8 D CB 0.354 41.106 40.800 -0.079 0.000 1.038 8 D HN 0.421 nan 8.370 nan 0.000 0.499 9 N N 3.509 122.192 118.700 -0.028 0.000 2.652 9 N HA 0.017 4.757 4.740 -0.000 0.000 0.259 9 N C -0.064 175.431 175.510 -0.024 0.000 1.240 9 N CA -0.025 53.014 53.050 -0.018 0.000 0.951 9 N CB 0.189 38.668 38.487 -0.012 0.000 1.281 9 N HN 0.330 nan 8.380 nan 0.000 0.507 10 V N -0.040 119.860 119.914 -0.024 0.000 5.961 10 V HA -0.295 3.825 4.120 -0.000 0.000 0.311 10 V C 0.140 176.200 176.094 -0.057 0.000 0.552 10 V CA 0.943 63.227 62.300 -0.026 0.000 0.641 10 V CB -1.891 29.921 31.823 -0.018 0.000 0.286 10 V HN 0.463 nan 8.190 nan 0.000 0.939 11 D N -0.529 119.828 120.400 -0.073 0.000 2.340 11 D HA 0.651 5.291 4.640 -0.000 0.000 0.243 11 D C 0.867 177.066 176.300 -0.169 0.000 0.988 11 D CA 0.068 53.982 54.000 -0.143 0.000 0.959 11 D CB 2.161 42.892 40.800 -0.116 0.000 1.226 11 D HN 0.003 nan 8.370 nan 0.000 0.509 12 S N 0.461 115.935 115.700 -0.377 0.000 2.556 12 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 12 S C 0.584 175.034 174.600 -0.249 0.000 0.970 12 S CA -0.290 57.691 58.200 -0.365 0.000 0.912 12 S CB -0.101 62.795 63.200 -0.506 0.000 0.790 12 S HN 0.455 nan 8.310 nan 0.000 0.504 13 F N -0.181 119.753 119.950 -0.027 0.000 2.728 13 F HA 0.111 4.638 4.527 -0.000 0.000 0.314 13 F C 2.235 178.033 175.800 -0.003 0.000 1.094 13 F CA -0.337 57.654 58.000 -0.014 0.000 1.217 13 F CB -0.163 38.827 39.000 -0.017 0.000 1.056 13 F HN -0.003 nan 8.300 nan 0.000 0.577 14 T N 0.323 114.927 114.554 0.082 0.000 2.620 14 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 14 T C 1.358 175.936 174.700 -0.203 0.000 1.044 14 T CA 2.072 64.098 62.100 -0.123 0.000 1.161 14 T CB -0.568 68.105 68.868 -0.325 0.000 0.862 14 T HN 0.294 nan 8.240 nan 0.000 0.438 15 Y N 1.343 121.683 120.300 0.066 0.000 2.561 15 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 15 Y C 2.213 178.148 175.900 0.059 0.000 1.141 15 Y CA 0.092 58.223 58.100 0.051 0.000 1.303 15 Y CB -0.705 37.775 38.460 0.033 0.000 1.015 15 Y HN 0.353 nan 8.280 nan 0.000 0.547 16 N N -0.283 118.520 118.700 0.172 0.000 2.270 16 N HA -0.105 4.634 4.740 -0.000 0.000 0.181 16 N C 1.498 177.061 175.510 0.087 0.000 1.016 16 N CA 0.636 53.760 53.050 0.123 0.000 0.870 16 N CB -0.115 38.435 38.487 0.106 0.000 0.979 16 N HN 0.280 nan 8.380 nan 0.000 0.431 17 L N 0.219 121.481 121.223 0.065 0.000 2.072 17 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 17 L C 2.127 179.022 176.870 0.041 0.000 1.079 17 L CA 0.645 55.508 54.840 0.038 0.000 0.752 17 L CB -0.313 41.748 42.059 0.005 0.000 0.906 17 L HN 0.046 nan 8.230 nan 0.000 0.436 18 V N 0.087 120.022 119.914 0.036 0.000 2.295 18 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 18 V C 2.140 178.296 176.094 0.104 0.000 1.049 18 V CA 2.273 64.615 62.300 0.070 0.000 1.024 18 V CB -0.493 31.406 31.823 0.126 0.000 0.648 18 V HN 0.494 nan 8.190 nan 0.000 0.447 19 D N -0.013 120.456 120.400 0.115 0.000 2.104 19 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 19 D C 2.344 178.690 176.300 0.078 0.000 0.994 19 D CA 1.758 55.815 54.000 0.094 0.000 0.830 19 D CB -0.113 40.739 40.800 0.087 0.000 0.959 19 D HN 0.691 nan 8.370 nan 0.000 0.452 20 Q N -0.179 119.666 119.800 0.075 0.000 2.224 20 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 20 Q C 2.319 178.383 176.000 0.108 0.000 0.970 20 Q CA 0.762 56.610 55.803 0.074 0.000 0.865 20 Q CB -0.293 28.483 28.738 0.063 0.000 0.922 20 Q HN 0.367 nan 8.270 nan 0.000 0.445 21 L N 0.278 121.575 121.223 0.123 0.000 2.072 21 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 21 L C 2.720 179.720 176.870 0.217 0.000 1.079 21 L CA 1.067 56.033 54.840 0.210 0.000 0.752 21 L CB -0.236 41.899 42.059 0.126 0.000 0.906 21 L HN 0.189 nan 8.230 nan 0.000 0.436 22 R N -0.065 120.510 120.500 0.125 0.000 2.090 22 R HA -0.029 4.310 4.340 -0.000 0.000 0.228 22 R C 2.375 178.699 176.300 0.039 0.000 1.110 22 R CA 1.102 57.252 56.100 0.083 0.000 0.973 22 R CB -0.385 29.959 30.300 0.073 0.000 0.869 22 R HN 0.284 nan 8.270 nan 0.000 0.440 23 A N 1.216 124.063 122.820 0.044 0.000 2.019 23 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 23 A C 1.942 179.523 177.584 -0.005 0.000 1.164 23 A CA 1.733 53.783 52.037 0.021 0.000 0.644 23 A CB -0.275 18.743 19.000 0.030 0.000 0.805 23 A HN 0.382 nan 8.150 nan 0.000 0.449 24 S N -2.104 113.589 115.700 -0.011 0.000 2.614 24 S HA 0.428 4.898 4.470 -0.000 0.000 0.230 24 S C 1.201 175.632 174.600 -0.282 0.000 0.952 24 S CA 0.888 59.038 58.200 -0.083 0.000 0.949 24 S CB -0.326 62.875 63.200 0.001 0.000 0.786 24 S HN 1.860 nan 8.310 nan 0.000 0.478 25 G N 1.083 109.759 108.800 -0.207 0.000 2.175 25 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 25 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 25 G C -0.016 174.744 174.900 -0.232 0.000 0.982 25 G CA 0.056 45.021 45.100 -0.225 0.000 0.641 25 G HN 0.680 nan 8.290 nan 0.000 0.527 26 H N 0.373 119.459 119.070 0.026 0.000 2.551 26 H HA 0.548 5.104 4.556 -0.000 0.000 0.358 26 H C 0.308 175.653 175.328 0.029 0.000 1.151 26 H CA 0.094 56.159 56.048 0.027 0.000 1.374 26 H CB 0.854 30.633 29.762 0.028 0.000 1.473 26 H HN 0.252 nan 8.280 nan 0.000 0.574 27 Q N 0.922 120.818 119.800 0.161 0.000 2.241 27 Q HA 0.446 4.785 4.340 -0.000 0.000 0.254 27 Q C -0.705 175.354 176.000 0.098 0.000 0.917 27 Q CA -0.509 55.355 55.803 0.102 0.000 0.919 27 Q CB 1.876 30.662 28.738 0.080 0.000 1.237 27 Q HN 0.306 nan 8.270 nan 0.000 0.434 28 V N 2.488 122.449 119.914 0.079 0.000 2.638 28 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 28 V C -0.845 175.277 176.094 0.047 0.000 1.052 28 V CA -0.852 61.484 62.300 0.061 0.000 0.885 28 V CB 2.168 34.026 31.823 0.058 0.000 0.999 28 V HN 0.512 nan 8.190 nan 0.000 0.424 29 V N 5.798 125.738 119.914 0.043 0.000 2.495 29 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 29 V C -0.595 175.497 176.094 -0.003 0.000 1.031 29 V CA -0.489 61.819 62.300 0.014 0.000 0.871 29 V CB 1.832 33.698 31.823 0.072 0.000 0.988 29 V HN 0.713 nan 8.190 nan 0.000 0.432 30 I N 5.133 125.643 120.570 -0.099 0.000 2.378 30 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 30 I C -0.888 175.101 176.117 -0.214 0.000 0.992 30 I CA -0.223 61.021 61.300 -0.093 0.000 1.154 30 I CB 1.317 39.267 38.000 -0.083 0.000 1.315 30 I HN 0.447 nan 8.210 nan 0.000 0.448 31 Y N 4.919 125.209 120.300 -0.018 0.000 2.425 31 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 31 Y C 0.425 176.314 175.900 -0.017 0.000 0.969 31 Y CA -0.964 57.129 58.100 -0.011 0.000 1.052 31 Y CB 1.562 40.010 38.460 -0.020 0.000 1.215 31 Y HN 0.365 nan 8.280 nan 0.000 0.451 32 R N 0.922 121.515 120.500 0.155 0.000 2.707 32 R HA 0.028 4.368 4.340 -0.000 0.000 0.270 32 R C 0.950 177.294 176.300 0.072 0.000 1.083 32 R CA -0.001 56.149 56.100 0.084 0.000 1.182 32 R CB 0.362 30.700 30.300 0.063 0.000 1.084 32 R HN 0.901 nan 8.270 nan 0.000 0.528 33 N N 0.483 119.204 118.700 0.036 0.000 2.272 33 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 33 N C 0.114 175.633 175.510 0.015 0.000 1.014 33 N CA 1.078 54.138 53.050 0.017 0.000 0.870 33 N CB 0.222 38.713 38.487 0.007 0.000 0.975 33 N HN 0.346 nan 8.380 nan 0.000 0.433 34 Q N 0.213 120.027 119.800 0.023 0.000 2.244 34 Q HA 0.320 4.660 4.340 -0.000 0.000 0.239 34 Q C -0.797 175.215 176.000 0.021 0.000 0.890 34 Q CA 0.208 56.021 55.803 0.017 0.000 0.964 34 Q CB 0.602 29.350 28.738 0.017 0.000 1.076 34 Q HN 0.350 nan 8.270 nan 0.000 0.447 35 I N 0.335 120.917 120.570 0.020 0.000 2.474 35 I HA 0.386 4.555 4.170 -0.000 0.000 0.294 35 I C 0.530 176.624 176.117 -0.038 0.000 1.005 35 I CA -1.216 60.089 61.300 0.010 0.000 1.113 35 I CB 1.725 39.757 38.000 0.054 0.000 1.289 35 I HN 0.225 nan 8.210 nan 0.000 0.436 36 G N 3.960 112.733 108.800 -0.044 0.000 2.224 36 G HA2 0.110 4.070 3.960 -0.000 0.000 0.239 36 G HA3 0.110 4.070 3.960 -0.000 0.000 0.239 36 G C 0.981 175.822 174.900 -0.098 0.000 1.240 36 G CA 0.390 45.454 45.100 -0.059 0.000 0.896 36 G HN 0.914 nan 8.290 nan 0.000 0.496 37 A N 2.321 125.091 122.820 -0.083 0.000 1.908 37 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 37 A C 2.240 179.752 177.584 -0.120 0.000 1.181 37 A CA 1.891 53.869 52.037 -0.098 0.000 0.627 37 A CB -0.285 18.673 19.000 -0.070 0.000 0.818 37 A HN 0.629 nan 8.150 nan 0.000 0.445 38 E N -0.049 120.093 120.200 -0.096 0.000 2.171 38 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 38 E C 2.168 178.687 176.600 -0.136 0.000 0.997 38 E CA 1.408 57.751 56.400 -0.095 0.000 0.810 38 E CB -0.627 29.033 29.700 -0.066 0.000 0.738 38 E HN 0.472 nan 8.360 nan 0.000 0.467 39 V N 1.497 121.309 119.914 -0.170 0.000 2.270 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 39 V C 2.380 178.236 176.094 -0.396 0.000 1.043 39 V CA 1.281 63.433 62.300 -0.247 0.000 1.014 39 V CB -0.428 31.242 31.823 -0.254 0.000 0.645 39 V HN 0.173 nan 8.190 nan 0.000 0.447 40 I N -0.039 120.272 120.570 -0.431 0.000 2.179 40 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 40 I C 2.423 178.382 176.117 -0.264 0.000 1.088 40 I CA 1.739 62.772 61.300 -0.446 0.000 1.357 40 I CB -1.100 36.718 38.000 -0.304 0.000 1.051 40 I HN 0.250 nan 8.210 nan 0.000 0.409 41 I N 0.720 121.178 120.570 -0.187 0.000 2.208 41 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 41 I C 2.520 178.559 176.117 -0.131 0.000 1.097 41 I CA 1.452 62.676 61.300 -0.128 0.000 1.363 41 I CB -0.342 37.601 38.000 -0.094 0.000 1.051 41 I HN 0.308 nan 8.210 nan 0.000 0.413 42 E N 0.315 120.419 120.200 -0.159 0.000 2.051 42 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 42 E C 2.236 178.661 176.600 -0.292 0.000 0.991 42 E CA 1.066 57.368 56.400 -0.163 0.000 0.799 42 E CB -0.145 29.467 29.700 -0.147 0.000 0.748 42 E HN 0.229 nan 8.360 nan 0.000 0.449 43 R N 1.224 121.505 120.500 -0.364 0.000 2.127 43 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 43 R C 2.047 178.211 176.300 -0.228 0.000 1.134 43 R CA 1.000 56.837 56.100 -0.440 0.000 0.975 43 R CB -0.419 29.738 30.300 -0.238 0.000 0.865 43 R HN 0.163 nan 8.270 nan 0.000 0.447 44 L N -0.005 121.132 121.223 -0.143 0.000 2.201 44 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 44 L C 2.218 179.081 176.870 -0.011 0.000 1.105 44 L CA 1.304 56.111 54.840 -0.055 0.000 0.775 44 L CB -0.257 41.767 42.059 -0.058 0.000 0.913 44 L HN 0.360 nan 8.230 nan 0.000 0.440 45 Q N -1.383 118.408 119.800 -0.015 0.000 2.311 45 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 45 Q C 1.924 178.025 176.000 0.168 0.000 0.954 45 Q CA 0.637 56.476 55.803 0.060 0.000 0.885 45 Q CB 0.125 28.896 28.738 0.054 0.000 0.963 45 Q HN 0.512 nan 8.270 nan 0.000 0.471 46 H N -0.447 118.630 119.070 0.011 0.000 2.428 46 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 46 H C 0.707 176.048 175.328 0.021 0.000 1.062 46 H CA 0.755 56.814 56.048 0.019 0.000 1.350 46 H CB 0.004 29.785 29.762 0.032 0.000 1.403 46 H HN 0.175 nan 8.280 nan 0.000 0.533 50 Q N 3.360 123.177 119.800 0.027 0.000 3.035 50 Q HA 0.334 4.674 4.340 -0.000 0.000 0.354 50 Q C -2.455 173.555 176.000 0.017 0.000 1.247 50 Q CA -1.536 54.279 55.803 0.019 0.000 1.068 50 Q CB 0.406 29.160 28.738 0.027 0.000 1.424 50 Q HN 0.045 nan 8.270 nan 0.000 0.486 51 P HA 0.094 nan 4.420 nan 0.000 0.282 51 P C -0.672 176.625 177.300 -0.004 0.000 1.262 51 P CA -0.118 62.987 63.100 0.009 0.000 0.773 51 P CB 1.500 33.206 31.700 0.010 0.000 0.879 52 V N 5.169 125.078 119.914 -0.009 0.000 2.555 52 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 52 V C 0.272 176.357 176.094 -0.015 0.000 1.038 52 V CA -0.914 61.376 62.300 -0.016 0.000 0.887 52 V CB 1.852 33.657 31.823 -0.030 0.000 0.991 52 V HN 0.428 nan 8.190 nan 0.000 0.434 53 L N 5.493 126.707 121.223 -0.015 0.000 2.275 53 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 53 L C -0.412 176.443 176.870 -0.025 0.000 1.046 53 L CA 0.082 54.912 54.840 -0.017 0.000 0.805 53 L CB 1.049 43.097 42.059 -0.018 0.000 1.193 53 L HN 0.793 nan 8.230 nan 0.000 0.426 54 M N 6.065 125.649 119.600 -0.028 0.000 2.243 54 M HA 0.501 4.981 4.480 -0.000 0.000 0.324 54 M C -1.731 174.545 176.300 -0.041 0.000 1.031 54 M CA -0.548 54.726 55.300 -0.043 0.000 0.949 54 M CB 1.258 33.830 32.600 -0.047 0.000 1.615 54 M HN 0.545 nan 8.290 nan 0.000 0.430 55 L N 4.524 125.717 121.223 -0.050 0.000 2.262 55 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 55 L C 0.490 177.331 176.870 -0.048 0.000 1.035 55 L CA -0.664 54.150 54.840 -0.043 0.000 0.820 55 L CB 1.255 43.290 42.059 -0.040 0.000 1.204 55 L HN 0.818 nan 8.230 nan 0.000 0.424 56 S N 3.992 119.667 115.700 -0.042 0.000 2.596 56 S HA 0.436 4.906 4.470 -0.000 0.000 0.260 56 S C -2.348 172.244 174.600 -0.013 0.000 1.336 56 S CA -0.857 57.322 58.200 -0.035 0.000 0.993 56 S CB 0.788 63.959 63.200 -0.049 0.000 0.923 56 S HN 0.289 nan 8.310 nan 0.000 0.567 57 P HA 0.657 nan 4.420 nan 0.000 0.279 57 P C 0.042 177.372 177.300 0.050 0.000 1.282 57 P CA -0.161 62.988 63.100 0.080 0.000 0.788 57 P CB 0.397 32.269 31.700 0.288 0.000 1.139 58 G N -1.379 107.457 108.800 0.061 0.000 2.328 58 G HA2 0.405 4.365 3.960 -0.000 0.000 0.295 58 G HA3 0.405 4.365 3.960 -0.000 0.000 0.295 58 G C -3.223 171.684 174.900 0.011 0.000 1.413 58 G CA -0.720 44.380 45.100 0.000 0.000 0.817 58 G HN 0.383 nan 8.290 nan 0.000 0.546 59 P HA 0.559 nan 4.420 nan 0.000 0.276 59 P C 0.883 178.191 177.300 0.014 0.000 1.244 59 P CA 1.243 64.336 63.100 -0.011 0.000 0.801 59 P CB 1.326 33.005 31.700 -0.036 0.000 1.006 60 G N 1.343 110.158 108.800 0.026 0.000 2.593 60 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.237 60 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.237 60 G C -0.618 174.312 174.900 0.049 0.000 1.312 60 G CA -0.068 45.052 45.100 0.034 0.000 0.896 60 G HN 0.763 nan 8.290 nan 0.000 0.574 61 T N 1.920 116.499 114.554 0.041 0.000 2.895 61 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 61 T C -0.817 173.903 174.700 0.034 0.000 1.014 61 T CA -0.595 61.532 62.100 0.045 0.000 1.037 61 T CB 2.331 71.223 68.868 0.039 0.000 1.006 61 T HN 0.567 nan 8.240 nan 0.000 0.468 62 P HA -0.205 nan 4.420 nan 0.000 0.216 62 P C 1.751 179.059 177.300 0.013 0.000 1.153 62 P CA 1.446 64.559 63.100 0.021 0.000 0.858 62 P CB -0.153 31.558 31.700 0.018 0.000 0.789 63 S N -0.118 115.591 115.700 0.015 0.000 2.419 63 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 63 S C 1.544 176.149 174.600 0.007 0.000 1.019 63 S CA 1.301 59.507 58.200 0.010 0.000 0.982 63 S CB -0.990 62.217 63.200 0.011 0.000 0.789 63 S HN 0.161 nan 8.310 nan 0.000 0.490 64 E N 1.117 121.323 120.200 0.010 0.000 2.476 64 E HA 0.470 4.820 4.350 -0.000 0.000 0.196 64 E C 0.317 176.920 176.600 0.005 0.000 1.029 64 E CA 0.276 56.680 56.400 0.008 0.000 0.896 64 E CB 0.451 30.157 29.700 0.010 0.000 1.012 64 E HN 0.613 nan 8.360 nan 0.000 0.475 65 A N 0.940 123.763 122.820 0.005 0.000 2.990 65 A HA 0.542 4.862 4.320 -0.000 0.000 0.282 65 A C 1.284 178.867 177.584 -0.002 0.000 1.688 65 A CA 0.329 52.367 52.037 0.002 0.000 1.391 65 A CB -1.232 17.770 19.000 0.003 0.000 1.112 65 A HN 0.276 nan 8.150 nan 0.000 0.588 66 G N 0.923 109.722 108.800 -0.002 0.000 2.661 66 G HA2 -0.471 3.488 3.960 -0.000 0.000 0.327 66 G HA3 -0.471 3.488 3.960 -0.000 0.000 0.327 66 G C 1.464 176.359 174.900 -0.008 0.000 1.320 66 G CA 1.528 46.626 45.100 -0.004 0.000 0.997 66 G HN 2.030 nan 8.290 nan 0.000 0.543 67 C N -0.088 119.204 119.300 -0.013 0.000 2.576 67 C HA 0.612 5.072 4.460 -0.000 0.000 0.267 67 C C 2.576 177.553 174.990 -0.023 0.000 1.364 67 C CA 1.188 60.193 59.018 -0.021 0.000 1.723 67 C CB -1.529 26.193 27.740 -0.031 0.000 1.778 67 C HN 0.684 nan 8.230 nan 0.000 0.572 68 M N 2.513 122.103 119.600 -0.017 0.000 2.065 68 M HA -0.011 4.469 4.480 -0.000 0.000 0.259 68 M C -0.774 175.516 176.300 -0.016 0.000 1.069 68 M CA 2.301 57.591 55.300 -0.017 0.000 1.110 68 M CB -1.012 31.581 32.600 -0.012 0.000 1.328 68 M HN 0.141 nan 8.290 nan 0.000 0.405 69 P HA -0.183 nan 4.420 nan 0.000 0.218 69 P C 0.976 178.265 177.300 -0.019 0.000 1.148 69 P CA 1.419 64.512 63.100 -0.012 0.000 0.822 69 P CB -0.197 31.498 31.700 -0.008 0.000 0.784 70 E N -0.546 119.640 120.200 -0.022 0.000 2.016 70 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 70 E C 1.874 178.454 176.600 -0.032 0.000 0.985 70 E CA 0.741 57.124 56.400 -0.027 0.000 0.802 70 E CB -0.611 29.072 29.700 -0.028 0.000 0.762 70 E HN -0.064 nan 8.360 nan 0.000 0.448 71 L N 1.309 122.512 121.223 -0.035 0.000 2.103 71 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 71 L C 2.290 179.141 176.870 -0.033 0.000 1.080 71 L CA 1.502 56.319 54.840 -0.039 0.000 0.764 71 L CB -0.520 41.514 42.059 -0.041 0.000 0.890 71 L HN 0.295 nan 8.230 nan 0.000 0.435 72 L N -1.717 119.491 121.223 -0.026 0.000 2.156 72 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 72 L C 2.518 179.366 176.870 -0.036 0.000 1.095 72 L CA 0.987 55.815 54.840 -0.021 0.000 0.770 72 L CB -0.185 41.870 42.059 -0.007 0.000 0.914 72 L HN 0.421 nan 8.230 nan 0.000 0.439 73 Q N -0.676 119.100 119.800 -0.040 0.000 2.123 73 Q HA -0.130 4.209 4.340 -0.000 0.000 0.199 73 Q C 2.163 178.133 176.000 -0.050 0.000 0.966 73 Q CA 0.926 56.699 55.803 -0.051 0.000 0.845 73 Q CB 0.045 28.758 28.738 -0.043 0.000 0.907 73 Q HN 0.465 nan 8.270 nan 0.000 0.439 74 R N 0.128 120.603 120.500 -0.043 0.000 2.153 74 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 74 R C 1.771 178.046 176.300 -0.041 0.000 1.072 74 R CA 0.732 56.807 56.100 -0.041 0.000 0.990 74 R CB 0.218 30.494 30.300 -0.041 0.000 0.889 74 R HN 0.242 nan 8.270 nan 0.000 0.452 75 L N -0.398 120.802 121.223 -0.039 0.000 2.701 75 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 75 L C 0.958 177.811 176.870 -0.029 0.000 1.106 75 L CA -0.334 54.486 54.840 -0.034 0.000 0.898 75 L CB 0.216 42.255 42.059 -0.032 0.000 1.188 75 L HN -0.035 nan 8.230 nan 0.000 0.508 76 R N 1.122 121.602 120.500 -0.034 0.000 2.583 76 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 76 R C 1.233 177.512 176.300 -0.035 0.000 0.998 76 R CA 1.324 57.406 56.100 -0.031 0.000 1.081 76 R CB 0.265 30.519 30.300 -0.076 0.000 0.940 76 R HN 0.302 nan 8.270 nan 0.000 0.413 77 G N 2.618 111.410 108.800 -0.014 0.000 2.253 77 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 77 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 77 G C 0.719 175.607 174.900 -0.021 0.000 0.998 77 G CA 0.526 45.615 45.100 -0.018 0.000 0.621 77 G HN 0.676 nan 8.290 nan 0.000 0.524 78 Q N -0.254 119.533 119.800 -0.022 0.000 2.402 78 Q HA 0.510 4.849 4.340 -0.000 0.000 0.206 78 Q C 1.113 177.101 176.000 -0.021 0.000 0.919 78 Q CA 1.148 56.937 55.803 -0.023 0.000 0.923 78 Q CB 0.463 29.186 28.738 -0.024 0.000 1.048 78 Q HN 0.957 nan 8.270 nan 0.000 0.515 79 L N -4.555 116.657 121.223 -0.018 0.000 2.794 79 L HA 0.633 4.973 4.340 -0.000 0.000 0.261 79 L C -3.142 173.721 176.870 -0.011 0.000 0.989 79 L CA -2.470 52.359 54.840 -0.019 0.000 0.900 79 L CB 1.500 43.549 42.059 -0.017 0.000 1.473 79 L HN -0.327 nan 8.230 nan 0.000 0.414 80 P HA 0.441 nan 4.420 nan 0.000 0.268 80 P C -1.110 176.202 177.300 0.020 0.000 1.205 80 P CA 0.353 63.456 63.100 0.005 0.000 0.771 80 P CB 0.600 32.295 31.700 -0.009 0.000 0.858 81 I N 3.107 123.704 120.570 0.045 0.000 2.534 81 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 81 I C -0.335 175.780 176.117 -0.004 0.000 1.077 81 I CA -0.593 60.716 61.300 0.016 0.000 1.051 81 I CB 1.876 39.887 38.000 0.019 0.000 1.234 81 I HN 0.101 nan 8.210 nan 0.000 0.425 82 I N 4.817 125.355 120.570 -0.052 0.000 2.362 82 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 82 I C 0.440 176.465 176.117 -0.152 0.000 0.994 82 I CA -0.382 60.834 61.300 -0.140 0.000 1.158 82 I CB 1.835 39.751 38.000 -0.141 0.000 1.315 82 I HN 0.671 nan 8.210 nan 0.000 0.451 83 G N 7.408 116.090 108.800 -0.197 0.000 2.368 83 G HA2 0.634 4.594 3.960 -0.000 0.000 0.320 83 G HA3 0.634 4.594 3.960 -0.000 0.000 0.320 83 G C -0.621 174.177 174.900 -0.171 0.000 1.158 83 G CA -0.350 44.666 45.100 -0.141 0.000 0.912 83 G HN 0.345 nan 8.290 nan 0.000 0.456 84 I N 2.347 122.836 120.570 -0.135 0.000 2.330 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 84 I C 1.248 177.261 176.117 -0.172 0.000 1.001 84 I CA -0.347 60.845 61.300 -0.181 0.000 1.193 84 I CB 0.066 37.967 38.000 -0.165 0.000 1.345 84 I HN 0.782 nan 8.210 nan 0.000 0.461 85 C N 4.918 124.096 119.300 -0.205 0.000 5.885 85 C HA -0.346 4.113 4.460 -0.000 0.000 0.328 85 C C 2.373 177.382 174.990 0.033 0.000 2.433 85 C CA 1.853 60.805 59.018 -0.111 0.000 2.197 85 C CB -1.619 26.042 27.740 -0.132 0.000 3.236 85 C HN 0.829 nan 8.230 nan 0.000 0.260 86 L N 2.090 123.341 121.223 0.046 0.000 2.042 86 L HA 0.154 4.493 4.340 -0.000 0.000 0.210 86 L C 2.406 179.289 176.870 0.021 0.000 1.076 86 L CA 3.366 58.238 54.840 0.053 0.000 0.749 86 L CB -1.245 40.842 42.059 0.047 0.000 0.893 86 L HN 0.785 nan 8.230 nan 0.000 0.432 87 G N -1.752 107.045 108.800 -0.005 0.000 2.418 87 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 87 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 87 G C 1.683 176.565 174.900 -0.030 0.000 1.158 87 G CA 0.896 45.980 45.100 -0.026 0.000 0.771 87 G HN 0.641 nan 8.290 nan 0.000 0.545 88 H N 0.782 119.776 119.070 -0.125 0.000 2.352 88 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 88 H C 2.434 177.714 175.328 -0.081 0.000 1.097 88 H CA 1.905 57.869 56.048 -0.141 0.000 1.311 88 H CB -0.029 29.624 29.762 -0.183 0.000 1.377 88 H HN 0.444 nan 8.280 nan 0.000 0.504 89 Q N -0.036 119.730 119.800 -0.056 0.000 2.230 89 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 89 Q C 2.542 178.499 176.000 -0.073 0.000 0.963 89 Q CA 0.951 56.713 55.803 -0.069 0.000 0.866 89 Q CB 0.064 28.832 28.738 0.049 0.000 0.931 89 Q HN 0.507 nan 8.270 nan 0.000 0.452 90 A N 0.831 123.622 122.820 -0.048 0.000 1.898 90 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 90 A C 2.021 179.589 177.584 -0.027 0.000 1.181 90 A CA 0.972 52.993 52.037 -0.026 0.000 0.620 90 A CB -0.488 18.503 19.000 -0.015 0.000 0.819 90 A HN 0.289 nan 8.150 nan 0.000 0.442 91 I N -0.488 120.039 120.570 -0.071 0.000 2.179 91 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 91 I C 2.330 178.426 176.117 -0.036 0.000 1.088 91 I CA 1.116 62.394 61.300 -0.038 0.000 1.357 91 I CB -0.249 37.664 38.000 -0.145 0.000 1.051 91 I HN 0.145 nan 8.210 nan 0.000 0.409 92 V N 0.644 120.440 119.914 -0.197 0.000 2.469 92 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 92 V C 2.305 178.397 176.094 -0.005 0.000 1.064 92 V CA 1.902 64.109 62.300 -0.155 0.000 1.066 92 V CB -0.638 31.054 31.823 -0.218 0.000 0.667 92 V HN 0.461 nan 8.190 nan 0.000 0.461 93 E N 0.019 120.221 120.200 0.004 0.000 2.051 93 E HA -0.061 4.288 4.350 -0.000 0.000 0.189 93 E C 2.319 178.953 176.600 0.055 0.000 0.979 93 E CA 1.019 57.437 56.400 0.029 0.000 0.803 93 E CB -0.303 29.404 29.700 0.012 0.000 0.761 93 E HN 0.567 nan 8.360 nan 0.000 0.451 94 A N 0.443 123.307 122.820 0.074 0.000 2.131 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 94 A C 1.248 178.841 177.584 0.016 0.000 1.158 94 A CA 1.163 53.226 52.037 0.043 0.000 0.665 94 A CB -0.466 18.563 19.000 0.048 0.000 0.795 94 A HN 0.264 nan 8.150 nan 0.000 0.460 95 Y N -1.235 119.043 120.300 -0.038 0.000 2.457 95 Y HA 0.365 4.915 4.550 -0.000 0.000 0.263 95 Y C 1.753 177.641 175.900 -0.021 0.000 1.164 95 Y CA 0.057 58.140 58.100 -0.028 0.000 1.274 95 Y CB 0.193 38.634 38.460 -0.031 0.000 1.097 95 Y HN 0.424 nan 8.280 nan 0.000 0.523 96 G N -0.386 108.471 108.800 0.094 0.000 2.141 96 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 96 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 96 G C 0.695 175.628 174.900 0.055 0.000 0.984 96 G CA -0.069 45.064 45.100 0.055 0.000 0.660 96 G HN 0.709 nan 8.290 nan 0.000 0.525 97 G N -0.939 107.897 108.800 0.061 0.000 2.557 97 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 97 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 97 G C -0.039 174.877 174.900 0.026 0.000 1.237 97 G CA -0.336 44.786 45.100 0.036 0.000 0.978 97 G HN 0.545 nan 8.290 nan 0.000 0.498 98 Q N -1.292 118.523 119.800 0.024 0.000 2.306 98 Q HA 0.590 4.930 4.340 -0.000 0.000 0.265 98 Q C -1.253 174.767 176.000 0.033 0.000 1.022 98 Q CA -0.848 54.972 55.803 0.028 0.000 0.853 98 Q CB 2.842 31.599 28.738 0.031 0.000 1.327 98 Q HN 0.221 nan 8.270 nan 0.000 0.449 99 V N 1.044 120.981 119.914 0.038 0.000 2.444 99 V HA 0.799 4.918 4.120 -0.000 0.000 0.294 99 V C -0.018 176.112 176.094 0.061 0.000 1.022 99 V CA -0.401 61.931 62.300 0.054 0.000 0.850 99 V CB 1.456 33.310 31.823 0.051 0.000 0.992 99 V HN 0.935 nan 8.190 nan 0.000 0.426 100 G N 2.966 111.811 108.800 0.075 0.000 2.788 100 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 100 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 100 G C -1.296 173.655 174.900 0.086 0.000 1.392 100 G CA -0.701 44.441 45.100 0.070 0.000 0.810 100 G HN 0.418 nan 8.290 nan 0.000 0.508 101 Q N 0.044 119.886 119.800 0.070 0.000 2.300 101 Q HA 0.407 4.747 4.340 -0.000 0.000 0.280 101 Q C 0.533 176.574 176.000 0.067 0.000 1.033 101 Q CA 0.040 55.883 55.803 0.067 0.000 0.903 101 Q CB 1.131 29.897 28.738 0.047 0.000 1.195 101 Q HN 0.711 nan 8.270 nan 0.000 0.386 102 A N 1.962 124.822 122.820 0.066 0.000 2.386 102 A HA 0.438 4.757 4.320 -0.000 0.000 0.248 102 A C 1.283 178.883 177.584 0.027 0.000 1.082 102 A CA 0.191 52.265 52.037 0.061 0.000 0.789 102 A CB 0.273 19.290 19.000 0.028 0.000 1.025 102 A HN 0.841 nan 8.150 nan 0.000 0.490 103 G N -0.257 108.564 108.800 0.034 0.000 2.572 103 G HA2 0.192 4.152 3.960 -0.000 0.000 0.216 103 G HA3 0.192 4.152 3.960 -0.000 0.000 0.216 103 G C 0.282 175.183 174.900 0.001 0.000 1.133 103 G CA 0.369 45.480 45.100 0.019 0.000 0.791 103 G HN 0.670 nan 8.290 nan 0.000 0.538 104 E N 0.064 120.260 120.200 -0.006 0.000 2.265 104 E HA 0.355 4.704 4.350 -0.000 0.000 0.262 104 E C -1.070 175.462 176.600 -0.114 0.000 0.889 104 E CA -0.439 55.940 56.400 -0.034 0.000 0.789 104 E CB 2.268 31.979 29.700 0.017 0.000 1.221 104 E HN 0.094 nan 8.360 nan 0.000 0.414 105 I N 3.639 124.104 120.570 -0.174 0.000 2.315 105 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 105 I C -0.560 175.318 176.117 -0.399 0.000 1.006 105 I CA -0.710 60.391 61.300 -0.332 0.000 1.265 105 I CB 0.680 38.474 38.000 -0.343 0.000 1.387 105 I HN 0.206 nan 8.210 nan 0.000 0.475 106 L N 7.210 128.166 121.223 -0.444 0.000 2.349 106 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 106 L C -0.724 176.004 176.870 -0.236 0.000 0.996 106 L CA -0.156 54.497 54.840 -0.313 0.000 0.825 106 L CB 1.173 43.104 42.059 -0.213 0.000 1.243 106 L HN 0.473 nan 8.230 nan 0.000 0.412 107 H N 2.685 121.682 119.070 -0.122 0.000 2.860 107 H HA 0.526 5.081 4.556 -0.000 0.000 0.312 107 H C 0.627 175.833 175.328 -0.203 0.000 0.995 107 H CA -0.345 55.654 56.048 -0.081 0.000 1.311 107 H CB 1.499 31.302 29.762 0.069 0.000 1.478 107 H HN 0.803 nan 8.280 nan 0.000 0.508 108 G N 2.785 111.221 108.800 -0.608 0.000 2.132 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.228 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.228 108 G C -0.220 174.472 174.900 -0.346 0.000 1.000 108 G CA -0.317 44.467 45.100 -0.527 0.000 0.693 108 G HN 0.504 nan 8.290 nan 0.000 0.515 109 K N -0.536 119.641 120.400 -0.372 0.000 2.443 109 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 109 K C 0.108 176.565 176.600 -0.238 0.000 0.972 109 K CA -0.253 55.896 56.287 -0.231 0.000 0.833 109 K CB 2.227 34.627 32.500 -0.166 0.000 1.317 109 K HN 0.594 nan 8.250 nan 0.000 0.441 110 A N 0.602 123.310 122.820 -0.187 0.000 2.294 110 A HA 0.719 5.039 4.320 -0.000 0.000 0.330 110 A C -0.802 176.638 177.584 -0.238 0.000 1.133 110 A CA -0.487 51.435 52.037 -0.193 0.000 0.836 110 A CB 1.464 20.375 19.000 -0.149 0.000 1.190 110 A HN 0.473 nan 8.150 nan 0.000 0.492 111 S N -0.219 115.289 115.700 -0.320 0.000 2.540 111 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 111 S C -0.623 173.741 174.600 -0.393 0.000 1.123 111 S CA 0.079 57.966 58.200 -0.522 0.000 0.907 111 S CB 1.410 64.000 63.200 -1.017 0.000 1.081 111 S HN 1.891 nan 8.310 nan 0.000 0.476 112 A N 5.057 127.747 122.820 -0.216 0.000 2.343 112 A HA 0.571 4.891 4.320 -0.000 0.000 0.305 112 A C 0.344 177.957 177.584 0.047 0.000 1.308 112 A CA -0.724 51.271 52.037 -0.070 0.000 0.949 112 A CB -0.740 18.266 19.000 0.011 0.000 1.148 112 A HN 1.016 nan 8.150 nan 0.000 0.545 113 I N 0.580 121.126 120.570 -0.041 0.000 2.440 113 I HA 0.727 4.897 4.170 -0.000 0.000 0.294 113 I C 0.321 176.440 176.117 0.004 0.000 0.995 113 I CA -0.739 60.597 61.300 0.060 0.000 1.306 113 I CB 1.800 39.768 38.000 -0.053 0.000 1.407 113 I HN 0.499 nan 8.210 nan 0.000 0.501 114 A N 6.706 129.528 122.820 0.004 0.000 2.320 114 A HA 0.454 4.774 4.320 -0.000 0.000 0.287 114 A C -0.107 177.375 177.584 -0.170 0.000 1.181 114 A CA -0.381 51.583 52.037 -0.122 0.000 0.831 114 A CB -0.092 18.850 19.000 -0.097 0.000 1.102 114 A HN 0.996 nan 8.150 nan 0.000 0.513 115 H N 0.612 119.497 119.070 -0.308 0.000 2.812 115 H HA 0.468 5.024 4.556 -0.000 0.000 0.355 115 H C -0.725 174.419 175.328 -0.308 0.000 1.207 115 H CA -0.243 55.508 56.048 -0.495 0.000 1.217 115 H CB 1.227 30.275 29.762 -1.189 0.000 1.874 115 H HN 0.534 nan 8.280 nan 0.000 0.581 116 D N -1.297 119.041 120.400 -0.104 0.000 2.340 116 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 116 D C 1.474 177.813 176.300 0.065 0.000 1.039 116 D CA 0.464 54.448 54.000 -0.027 0.000 0.866 116 D CB -0.318 40.497 40.800 0.025 0.000 0.913 116 D HN 0.995 nan 8.370 nan 0.000 0.523 117 G N -0.119 108.847 108.800 0.276 0.000 2.155 117 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 117 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 117 G C -0.103 174.946 174.900 0.248 0.000 0.983 117 G CA 0.463 45.742 45.100 0.298 0.000 0.676 117 G HN 0.510 nan 8.290 nan 0.000 0.528 118 E N -0.906 119.448 120.200 0.257 0.000 2.249 118 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 118 E C 1.236 177.970 176.600 0.223 0.000 0.950 118 E CA -0.548 55.980 56.400 0.213 0.000 0.827 118 E CB 1.352 31.156 29.700 0.172 0.000 1.220 118 E HN 1.108 nan 8.360 nan 0.000 0.411 119 G N 1.346 110.274 108.800 0.213 0.000 2.629 119 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.313 119 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.313 119 G C 0.880 175.853 174.900 0.121 0.000 1.217 119 G CA 1.102 46.349 45.100 0.246 0.000 0.994 119 G HN 0.554 nan 8.290 nan 0.000 0.549 120 M N -0.286 119.252 119.600 -0.103 0.000 2.267 120 M HA 0.273 4.753 4.480 -0.000 0.000 0.263 120 M C 2.041 178.197 176.300 -0.240 0.000 1.063 120 M CA 1.852 57.040 55.300 -0.187 0.000 1.090 120 M CB -0.481 31.888 32.600 -0.385 0.000 1.392 120 M HN 0.246 nan 8.290 nan 0.000 0.422 121 F N 0.764 120.676 119.950 -0.064 0.000 2.797 121 F HA 0.443 4.970 4.527 -0.000 0.000 0.302 121 F C 1.344 177.126 175.800 -0.031 0.000 1.130 121 F CA -0.662 57.245 58.000 -0.155 0.000 1.387 121 F CB -0.682 38.173 39.000 -0.242 0.000 1.107 121 F HN 0.008 nan 8.300 nan 0.000 0.577 122 A N 0.182 123.109 122.820 0.179 0.000 2.548 122 A HA 0.392 4.712 4.320 -0.000 0.000 0.247 122 A C 1.590 179.240 177.584 0.110 0.000 1.067 122 A CA 0.781 52.909 52.037 0.151 0.000 0.757 122 A CB -0.814 18.262 19.000 0.126 0.000 0.996 122 A HN 0.911 nan 8.150 nan 0.000 0.504 123 G N 1.454 110.320 108.800 0.110 0.000 2.179 123 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 123 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 123 G C 0.238 175.173 174.900 0.058 0.000 0.977 123 G CA 0.508 45.649 45.100 0.069 0.000 0.641 123 G HN 0.636 nan 8.290 nan 0.000 0.533 124 M N 1.110 120.773 119.600 0.104 0.000 2.274 124 M HA 0.659 5.139 4.480 -0.000 0.000 0.344 124 M C 1.034 177.420 176.300 0.144 0.000 1.161 124 M CA -0.585 54.762 55.300 0.079 0.000 1.126 124 M CB 0.762 33.392 32.600 0.051 0.000 1.522 124 M HN 0.652 nan 8.290 nan 0.000 0.461 125 A N 3.188 126.045 122.820 0.061 0.000 2.561 125 A HA 0.151 4.470 4.320 -0.000 0.000 0.234 125 A C 0.216 177.894 177.584 0.158 0.000 1.055 125 A CA 0.153 52.224 52.037 0.055 0.000 0.756 125 A CB -0.203 18.793 19.000 -0.006 0.000 0.986 125 A HN 0.800 nan 8.150 nan 0.000 0.505 126 N N 1.954 120.666 118.700 0.020 0.000 2.519 126 N HA 0.436 5.176 4.740 -0.000 0.000 0.286 126 N C -2.517 172.917 175.510 -0.127 0.000 1.079 126 N CA -1.117 51.847 53.050 -0.143 0.000 0.878 126 N CB 1.517 39.776 38.487 -0.381 0.000 1.375 126 N HN 0.635 nan 8.380 nan 0.000 0.514 127 P HA 0.171 nan 4.420 nan 0.000 0.271 127 P C -0.910 176.388 177.300 -0.003 0.000 1.244 127 P CA -0.496 62.561 63.100 -0.072 0.000 0.793 127 P CB 1.062 32.744 31.700 -0.030 0.000 0.984 128 L N 2.032 123.263 121.223 0.013 0.000 2.349 128 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 128 L C -2.707 174.087 176.870 -0.126 0.000 0.996 128 L CA -2.454 52.374 54.840 -0.021 0.000 0.825 128 L CB 1.715 43.767 42.059 -0.013 0.000 1.243 128 L HN 0.160 nan 8.230 nan 0.000 0.412 129 P HA 0.228 nan 4.420 nan 0.000 0.271 129 P C -1.301 175.878 177.300 -0.201 0.000 1.233 129 P CA -0.033 62.986 63.100 -0.135 0.000 0.764 129 P CB 0.823 32.478 31.700 -0.074 0.000 0.825 130 V N 0.555 120.308 119.914 -0.267 0.000 2.962 130 V HA 0.884 5.004 4.120 -0.000 0.000 0.313 130 V C -0.395 175.619 176.094 -0.134 0.000 1.099 130 V CA -1.710 60.422 62.300 -0.280 0.000 0.971 130 V CB 1.826 33.232 31.823 -0.696 0.000 1.028 130 V HN 0.493 nan 8.190 nan 0.000 0.430 131 A N 3.754 126.570 122.820 -0.007 0.000 2.409 131 A HA 0.704 5.024 4.320 -0.000 0.000 0.262 131 A C 0.304 177.936 177.584 0.080 0.000 1.113 131 A CA -0.464 51.561 52.037 -0.019 0.000 0.790 131 A CB 0.175 19.197 19.000 0.037 0.000 1.046 131 A HN 0.850 nan 8.150 nan 0.000 0.496 132 R N 1.466 121.902 120.500 -0.107 0.000 2.387 132 R HA 0.438 4.777 4.340 -0.000 0.000 0.314 132 R C -1.791 174.426 176.300 -0.138 0.000 0.958 132 R CA -0.164 55.986 56.100 0.083 0.000 0.846 132 R CB 1.326 31.681 30.300 0.093 0.000 1.147 132 R HN 0.799 nan 8.270 nan 0.000 0.447 133 Y N 2.348 122.854 120.300 0.344 0.000 2.497 133 Y HA 0.177 4.727 4.550 -0.000 0.000 0.333 133 Y C -0.648 175.549 175.900 0.496 0.000 1.046 133 Y CA -0.803 57.468 58.100 0.284 0.000 1.160 133 Y CB 0.532 38.971 38.460 -0.036 0.000 1.123 133 Y HN 0.690 nan 8.280 nan 0.000 0.638 134 H N -3.720 115.640 119.070 0.483 0.000 3.029 134 H HA 0.527 5.083 4.556 -0.000 0.000 0.358 134 H C -0.483 175.035 175.328 0.316 0.000 1.129 134 H CA -0.831 55.447 56.048 0.384 0.000 1.230 134 H CB 1.518 31.452 29.762 0.287 0.000 1.827 134 H HN -0.003 nan 8.280 nan 0.000 0.530 135 S N 2.309 118.201 115.700 0.320 0.000 2.486 135 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 135 S C 0.537 175.216 174.600 0.132 0.000 1.011 135 S CA -0.079 58.216 58.200 0.159 0.000 0.921 135 S CB 0.147 63.490 63.200 0.238 0.000 0.785 135 S HN 0.445 nan 8.310 nan 0.000 0.517 136 L N 0.638 122.005 121.223 0.241 0.000 2.313 136 L HA 0.803 5.143 4.340 -0.000 0.000 0.268 136 L C -0.458 176.622 176.870 0.351 0.000 1.010 136 L CA -0.709 54.270 54.840 0.232 0.000 0.814 136 L CB 1.656 43.824 42.059 0.181 0.000 1.304 136 L HN -0.075 nan 8.230 nan 0.000 0.441 137 V N -0.427 119.634 119.914 0.245 0.000 3.188 137 V HA 0.796 4.916 4.120 -0.000 0.000 0.305 137 V C -0.535 175.656 176.094 0.161 0.000 1.232 137 V CA -0.287 62.157 62.300 0.240 0.000 1.043 137 V CB 2.424 34.403 31.823 0.261 0.000 1.068 137 V HN 0.789 nan 8.190 nan 0.000 0.439 138 G N 2.013 110.909 108.800 0.160 0.000 2.389 138 G HA2 0.740 4.700 3.960 -0.000 0.000 0.317 138 G HA3 0.740 4.700 3.960 -0.000 0.000 0.317 138 G C -0.454 174.499 174.900 0.088 0.000 1.137 138 G CA 0.321 45.478 45.100 0.094 0.000 0.870 138 G HN 1.531 nan 8.290 nan 0.000 0.496 139 S N -0.375 115.359 115.700 0.057 0.000 2.688 139 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 139 S C -0.146 174.475 174.600 0.036 0.000 1.175 139 S CA -0.587 57.645 58.200 0.052 0.000 0.818 139 S CB 1.291 64.524 63.200 0.054 0.000 1.157 139 S HN 1.253 nan 8.310 nan 0.000 0.482 140 N N 0.160 118.880 118.700 0.033 0.000 2.714 140 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 140 N C -0.693 174.833 175.510 0.027 0.000 1.024 140 N CA 0.453 53.520 53.050 0.029 0.000 0.726 140 N CB -1.484 37.020 38.487 0.028 0.000 0.908 140 N HN 0.667 nan 8.380 nan 0.000 0.542 141 I N 1.452 122.036 120.570 0.024 0.000 2.505 141 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 141 I C -1.171 174.962 176.117 0.026 0.000 1.104 141 I CA -1.466 59.844 61.300 0.015 0.000 1.387 141 I CB -0.433 37.571 38.000 0.007 0.000 1.404 141 I HN 0.244 nan 8.210 nan 0.000 0.528 142 P HA 0.174 nan 4.420 nan 0.000 0.268 142 P C -0.086 177.248 177.300 0.057 0.000 1.205 142 P CA -0.318 62.819 63.100 0.062 0.000 0.771 142 P CB 0.908 32.670 31.700 0.104 0.000 0.858 146 L N 1.848 123.072 121.223 0.003 0.000 2.298 146 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 146 L C -0.248 176.598 176.870 -0.041 0.000 1.013 146 L CA -0.135 54.631 54.840 -0.123 0.000 0.824 146 L CB 1.252 43.132 42.059 -0.298 0.000 1.221 146 L HN -0.172 nan 8.230 nan 0.000 0.418 147 T N 3.392 117.940 114.554 -0.009 0.000 2.832 147 T HA 0.325 4.674 4.350 -0.000 0.000 0.296 147 T C 0.190 174.903 174.700 0.021 0.000 0.968 147 T CA -0.296 61.818 62.100 0.022 0.000 1.107 147 T CB 0.895 69.795 68.868 0.053 0.000 0.916 147 T HN 0.241 nan 8.240 nan 0.000 0.517 148 V N 5.898 125.832 119.914 0.033 0.000 2.356 148 V HA 0.114 4.234 4.120 -0.000 0.000 0.258 148 V C 1.314 177.444 176.094 0.060 0.000 1.065 148 V CA -0.596 61.737 62.300 0.054 0.000 0.935 148 V CB -0.142 31.711 31.823 0.051 0.000 1.061 148 V HN 0.891 nan 8.190 nan 0.000 0.484 149 N N 3.328 122.080 118.700 0.088 0.000 2.270 149 N HA 0.324 5.064 4.740 -0.000 0.000 0.198 149 N C -0.029 175.486 175.510 0.009 0.000 1.117 149 N CA 0.402 53.500 53.050 0.081 0.000 0.845 149 N CB 1.090 39.667 38.487 0.150 0.000 0.980 149 N HN 0.635 nan 8.380 nan 0.000 0.486 150 A N 0.489 123.334 122.820 0.042 0.000 2.594 150 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 150 A C -1.055 176.573 177.584 0.075 0.000 1.056 150 A CA -1.005 51.027 52.037 -0.007 0.000 0.693 150 A CB 1.584 20.561 19.000 -0.039 0.000 1.278 150 A HN 0.407 nan 8.150 nan 0.000 0.408 151 R N 0.065 120.603 120.500 0.063 0.000 2.728 151 R HA 0.735 5.075 4.340 -0.000 0.000 0.274 151 R C -2.142 174.263 176.300 0.176 0.000 1.030 151 R CA -0.774 55.397 56.100 0.117 0.000 0.876 151 R CB 0.943 31.290 30.300 0.078 0.000 1.259 151 R HN 0.970 nan 8.270 nan 0.000 0.468 152 F N 0.994 120.955 119.950 0.019 0.000 2.496 152 F HA 0.518 5.045 4.527 -0.001 0.000 0.341 152 F C 0.681 176.486 175.800 0.009 0.000 1.134 152 F CA 0.699 58.702 58.000 0.006 0.000 0.968 152 F CB 1.406 40.421 39.000 0.025 0.000 1.205 152 F HN 1.057 nan 8.300 nan 0.000 0.436 153 G N 5.314 113.831 108.800 -0.472 0.000 2.687 153 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.303 153 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.303 153 G C 0.715 175.524 174.900 -0.151 0.000 1.209 153 G CA 0.589 45.461 45.100 -0.379 0.000 0.968 153 G HN 0.530 nan 8.290 nan 0.000 0.549 154 E N 0.354 120.504 120.200 -0.083 0.000 2.572 154 E HA 0.252 4.602 4.350 -0.000 0.000 0.220 154 E C 1.192 177.810 176.600 0.031 0.000 0.945 154 E CA -0.200 56.187 56.400 -0.022 0.000 1.070 154 E CB 0.409 30.096 29.700 -0.022 0.000 1.090 154 E HN 0.542 nan 8.360 nan 0.000 0.506 155 M N 1.941 121.581 119.600 0.066 0.000 2.200 155 M HA 0.095 4.575 4.480 -0.000 0.000 0.355 155 M C -0.288 176.099 176.300 0.146 0.000 1.283 155 M CA -0.156 55.223 55.300 0.131 0.000 1.124 155 M CB 0.788 33.509 32.600 0.202 0.000 1.625 155 M HN -0.319 nan 8.290 nan 0.000 0.463 156 V N 7.582 127.581 119.914 0.141 0.000 2.521 156 V HA -0.022 4.098 4.120 -0.000 0.000 0.286 156 V C 0.953 177.135 176.094 0.147 0.000 1.034 156 V CA 0.263 62.650 62.300 0.146 0.000 1.045 156 V CB 0.996 32.913 31.823 0.157 0.000 0.974 156 V HN 0.961 nan 8.190 nan 0.000 0.480 157 M N 3.458 123.142 119.600 0.141 0.000 2.338 157 M HA 0.433 4.912 4.480 -0.000 0.000 0.276 157 M C 0.386 176.756 176.300 0.117 0.000 1.057 157 M CA 0.398 55.779 55.300 0.135 0.000 1.079 157 M CB 0.738 33.484 32.600 0.244 0.000 1.547 157 M HN 0.715 nan 8.290 nan 0.000 0.549 158 A N 0.721 123.653 122.820 0.187 0.000 2.604 158 A HA 0.724 5.044 4.320 -0.000 0.000 0.295 158 A C -0.868 176.854 177.584 0.232 0.000 1.067 158 A CA -0.650 51.542 52.037 0.259 0.000 0.683 158 A CB 1.568 20.901 19.000 0.554 0.000 1.281 158 A HN 0.109 nan 8.150 nan 0.000 0.407 159 V N -1.052 118.962 119.914 0.168 0.000 3.078 159 V HA 1.022 5.142 4.120 -0.000 0.000 0.311 159 V C -0.787 175.258 176.094 -0.082 0.000 1.138 159 V CA -0.938 61.379 62.300 0.028 0.000 1.007 159 V CB 1.855 33.633 31.823 -0.075 0.000 1.045 159 V HN 1.599 nan 8.190 nan 0.000 0.432 160 R N 0.279 120.725 120.500 -0.090 0.000 2.594 160 R HA 0.686 5.026 4.340 -0.000 0.000 0.265 160 R C -2.059 174.258 176.300 0.029 0.000 1.070 160 R CA -0.573 55.472 56.100 -0.090 0.000 0.909 160 R CB 2.037 32.236 30.300 -0.170 0.000 1.243 160 R HN 0.733 nan 8.270 nan 0.000 0.455 161 D N 1.719 122.204 120.400 0.140 0.000 2.438 161 D HA 0.198 4.838 4.640 -0.000 0.000 0.257 161 D C -0.217 176.255 176.300 0.286 0.000 1.148 161 D CA -0.511 53.593 54.000 0.173 0.000 0.902 161 D CB 1.233 42.132 40.800 0.165 0.000 1.062 161 D HN 0.509 nan 8.370 nan 0.000 0.518 162 D N 1.982 122.552 120.400 0.284 0.000 2.182 162 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 162 D C 1.709 178.035 176.300 0.044 0.000 0.986 162 D CA 0.782 54.914 54.000 0.219 0.000 0.847 162 D CB 0.189 41.105 40.800 0.193 0.000 0.942 162 D HN 0.443 nan 8.370 nan 0.000 0.467 163 R N 0.237 120.779 120.500 0.071 0.000 2.075 163 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 163 R C 1.786 178.093 176.300 0.012 0.000 1.126 163 R CA 0.994 57.113 56.100 0.032 0.000 0.963 163 R CB 0.232 30.565 30.300 0.055 0.000 0.858 163 R HN 0.055 nan 8.270 nan 0.000 0.435 164 R N -0.511 120.023 120.500 0.057 0.000 2.362 164 R HA 0.214 4.554 4.340 -0.000 0.000 0.227 164 R C -0.193 176.117 176.300 0.017 0.000 0.905 164 R CA -0.281 55.845 56.100 0.043 0.000 1.067 164 R CB 0.673 31.032 30.300 0.098 0.000 1.078 164 R HN 0.016 nan 8.270 nan 0.000 0.516 165 R N 0.356 120.847 120.500 -0.014 0.000 3.261 165 R HA -0.106 4.234 4.340 -0.000 0.000 0.257 165 R C -1.319 175.104 176.300 0.205 0.000 1.014 165 R CA 0.334 56.361 56.100 -0.123 0.000 0.681 165 R CB -2.436 27.704 30.300 -0.268 0.000 1.155 165 R HN 0.023 nan 8.270 nan 0.000 0.424 166 V N 0.712 120.822 119.914 0.326 0.000 2.495 166 V HA 0.663 4.782 4.120 -0.000 0.000 0.298 166 V C 0.709 176.881 176.094 0.130 0.000 1.031 166 V CA -0.389 62.038 62.300 0.213 0.000 0.871 166 V CB 2.301 34.239 31.823 0.192 0.000 0.988 166 V HN 0.606 nan 8.190 nan 0.000 0.432 167 C N 2.086 121.357 119.300 -0.048 0.000 3.170 167 C HA 1.020 5.480 4.460 -0.000 0.000 0.319 167 C C -0.010 174.754 174.990 -0.377 0.000 1.260 167 C CA -0.311 58.531 59.018 -0.294 0.000 1.374 167 C CB 1.163 28.537 27.740 -0.609 0.000 1.739 167 C HN 1.212 nan 8.230 nan 0.000 0.479 168 G N 0.565 109.143 108.800 -0.370 0.000 2.612 168 G HA2 0.781 4.741 3.960 -0.000 0.000 0.298 168 G HA3 0.781 4.741 3.960 -0.000 0.000 0.298 168 G C -1.723 172.961 174.900 -0.361 0.000 1.336 168 G CA -0.596 44.351 45.100 -0.255 0.000 0.953 168 G HN 0.762 nan 8.290 nan 0.000 0.482 169 F N 0.097 119.814 119.950 -0.388 0.000 2.507 169 F HA 0.301 4.828 4.527 0.000 0.000 0.325 169 F C 1.082 176.278 175.800 -1.005 0.000 1.116 169 F CA -0.878 56.560 58.000 -0.937 0.000 0.930 169 F CB 3.129 41.297 39.000 -1.388 0.000 1.146 169 F HN 0.522 nan 8.300 nan 0.000 0.447 170 Q N 3.053 122.301 119.800 -0.919 0.000 2.432 170 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 170 Q C -0.371 175.396 176.000 -0.389 0.000 0.945 170 Q CA 0.878 56.270 55.803 -0.686 0.000 0.924 170 Q CB -0.018 28.364 28.738 -0.593 0.000 1.016 170 Q HN 0.527 nan 8.270 nan 0.000 0.503 171 F N -1.890 117.971 119.950 -0.148 0.000 2.461 171 F HA 0.531 5.058 4.527 0.000 0.000 0.337 171 F C -0.055 175.714 175.800 -0.051 0.000 1.079 171 F CA -1.199 56.794 58.000 -0.012 0.000 1.032 171 F CB 0.506 39.483 39.000 -0.038 0.000 1.327 171 F HN -0.155 nan 8.300 nan 0.000 0.491 172 H N 1.759 120.997 119.070 0.280 0.000 2.690 172 H HA 0.202 4.758 4.556 -0.000 0.000 0.280 172 H C -1.916 173.510 175.328 0.163 0.000 1.138 172 H CA -1.528 54.620 56.048 0.167 0.000 1.241 172 H CB 1.139 30.991 29.762 0.149 0.000 1.394 172 H HN 0.412 nan 8.280 nan 0.000 0.489 173 P HA -0.175 nan 4.420 nan 0.000 0.222 173 P C 1.169 178.514 177.300 0.076 0.000 1.147 173 P CA 1.077 64.249 63.100 0.120 0.000 0.790 173 P CB 0.459 32.200 31.700 0.068 0.000 0.780 174 E N 0.019 120.268 120.200 0.082 0.000 2.479 174 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 174 E C 0.548 177.155 176.600 0.012 0.000 1.049 174 E CA -0.024 56.407 56.400 0.051 0.000 0.870 174 E CB -0.427 29.312 29.700 0.065 0.000 0.944 174 E HN 0.021 nan 8.360 nan 0.000 0.492 175 S N 0.609 116.317 115.700 0.013 0.000 2.584 175 S HA 0.205 4.675 4.470 -0.000 0.000 0.273 175 S C 1.126 175.709 174.600 -0.029 0.000 1.311 175 S CA -0.639 57.531 58.200 -0.049 0.000 1.034 175 S CB 0.690 63.898 63.200 0.012 0.000 0.939 175 S HN 0.361 nan 8.310 nan 0.000 0.513 176 I N 4.024 124.570 120.570 -0.039 0.000 2.454 176 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 176 I C 1.494 177.585 176.117 -0.042 0.000 1.156 176 I CA 1.299 62.578 61.300 -0.035 0.000 1.433 176 I CB -0.020 37.965 38.000 -0.025 0.000 1.082 176 I HN 0.733 nan 8.210 nan 0.000 0.432 177 L N 0.190 121.392 121.223 -0.035 0.000 2.376 177 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 177 L C 0.706 177.541 176.870 -0.059 0.000 1.133 177 L CA 0.577 55.386 54.840 -0.051 0.000 0.816 177 L CB -0.341 41.677 42.059 -0.068 0.000 0.933 177 L HN 0.121 nan 8.230 nan 0.000 0.449 178 T N -0.321 114.208 114.554 -0.041 0.000 3.162 178 T HA 0.074 4.424 4.350 -0.000 0.000 0.316 178 T C 1.303 175.953 174.700 -0.083 0.000 1.182 178 T CA -0.147 61.922 62.100 -0.052 0.000 1.015 178 T CB 0.815 69.681 68.868 -0.003 0.000 1.089 178 T HN 0.176 nan 8.240 nan 0.000 0.646 179 T N 1.679 116.163 114.554 -0.117 0.000 2.620 179 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 179 T C 1.172 175.600 174.700 -0.453 0.000 1.044 179 T CA 1.435 63.383 62.100 -0.255 0.000 1.161 179 T CB -0.218 68.510 68.868 -0.233 0.000 0.862 179 T HN 0.640 nan 8.240 nan 0.000 0.438 180 H N -0.045 119.002 119.070 -0.038 0.000 2.503 180 H HA 0.403 4.959 4.556 -0.001 0.000 0.296 180 H C 1.934 177.237 175.328 -0.042 0.000 1.097 180 H CA -0.011 56.018 56.048 -0.032 0.000 1.055 180 H CB -0.144 29.600 29.762 -0.030 0.000 1.580 180 H HN 0.424 nan 8.280 nan 0.000 0.546 181 G N 0.570 109.361 108.800 -0.015 0.000 2.443 181 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 181 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 181 G C 1.784 176.688 174.900 0.006 0.000 1.131 181 G CA 0.750 45.845 45.100 -0.008 0.000 0.775 181 G HN 0.437 nan 8.290 nan 0.000 0.547 182 A N 0.787 123.614 122.820 0.012 0.000 1.898 182 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 182 A C 2.286 179.894 177.584 0.040 0.000 1.181 182 A CA 1.718 53.773 52.037 0.029 0.000 0.620 182 A CB -0.426 18.591 19.000 0.027 0.000 0.819 182 A HN 0.364 nan 8.150 nan 0.000 0.442 183 R N -0.358 120.171 120.500 0.048 0.000 2.073 183 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 183 R C 2.088 178.397 176.300 0.015 0.000 1.134 183 R CA 1.507 57.637 56.100 0.050 0.000 0.952 183 R CB -0.438 29.907 30.300 0.076 0.000 0.850 183 R HN 0.497 nan 8.270 nan 0.000 0.433 184 L N 0.877 122.087 121.223 -0.021 0.000 1.990 184 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 184 L C 2.474 179.310 176.870 -0.056 0.000 1.072 184 L CA 1.586 56.359 54.840 -0.111 0.000 0.755 184 L CB -0.399 41.536 42.059 -0.207 0.000 0.889 184 L HN 0.445 nan 8.230 nan 0.000 0.432 185 L N -0.267 120.958 121.223 0.004 0.000 2.083 185 L HA -0.275 4.065 4.340 -0.000 0.000 0.209 185 L C 2.458 179.358 176.870 0.049 0.000 1.083 185 L CA 1.664 56.540 54.840 0.060 0.000 0.752 185 L CB -0.271 41.824 42.059 0.060 0.000 0.899 185 L HN 0.422 nan 8.230 nan 0.000 0.433 186 E N -0.386 119.847 120.200 0.054 0.000 2.118 186 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 186 E C 2.028 178.671 176.600 0.073 0.000 0.992 186 E CA 1.336 57.784 56.400 0.081 0.000 0.804 186 E CB 0.075 29.832 29.700 0.095 0.000 0.741 186 E HN 0.570 nan 8.360 nan 0.000 0.458 187 Q N -0.772 119.058 119.800 0.051 0.000 2.378 187 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 187 Q C 1.803 177.856 176.000 0.088 0.000 0.954 187 Q CA 1.264 57.103 55.803 0.061 0.000 0.901 187 Q CB 0.406 29.158 28.738 0.022 0.000 0.981 187 Q HN 0.245 nan 8.270 nan 0.000 0.483 188 T N 0.976 115.566 114.554 0.061 0.000 2.896 188 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 188 T C 1.647 176.434 174.700 0.146 0.000 1.050 188 T CA 0.451 62.593 62.100 0.069 0.000 1.140 188 T CB -0.031 68.863 68.868 0.043 0.000 0.877 188 T HN 0.090 nan 8.240 nan 0.000 0.457 189 L N 1.633 122.900 121.223 0.074 0.000 2.056 189 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 189 L C 2.625 179.542 176.870 0.079 0.000 1.078 189 L CA 1.664 56.521 54.840 0.029 0.000 0.749 189 L CB -1.088 40.913 42.059 -0.097 0.000 0.901 189 L HN 0.217 nan 8.230 nan 0.000 0.433 190 A N -1.127 121.756 122.820 0.105 0.000 1.883 190 A HA -0.319 4.000 4.320 -0.000 0.000 0.217 190 A C 2.201 179.872 177.584 0.144 0.000 1.186 190 A CA 1.999 54.101 52.037 0.110 0.000 0.624 190 A CB -1.609 17.460 19.000 0.114 0.000 0.822 190 A HN 0.727 nan 8.150 nan 0.000 0.444 191 W N 0.568 121.861 121.300 -0.011 0.000 2.338 191 W HA -0.135 4.525 4.660 -0.000 0.000 0.304 191 W C 2.435 178.941 176.519 -0.020 0.000 1.212 191 W CA 2.381 59.720 57.345 -0.010 0.000 1.264 191 W CB -0.168 29.284 29.460 -0.014 0.000 1.142 191 W HN 0.375 nan 8.180 nan 0.000 0.512 192 A N 0.286 123.298 122.820 0.320 0.000 1.883 192 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 192 A C 2.047 179.562 177.584 -0.116 0.000 1.186 192 A CA 2.016 54.107 52.037 0.090 0.000 0.624 192 A CB -0.929 18.177 19.000 0.176 0.000 0.822 192 A HN 0.421 nan 8.150 nan 0.000 0.444 193 L N -0.943 120.249 121.223 -0.052 0.000 2.115 193 L HA 0.147 4.487 4.340 -0.000 0.000 0.200 193 L C 1.766 178.580 176.870 -0.093 0.000 1.094 193 L CA 0.346 55.148 54.840 -0.062 0.000 0.769 193 L CB -0.719 41.331 42.059 -0.016 0.000 0.931 193 L HN 0.311 nan 8.230 nan 0.000 0.455 194 A N 2.199 124.983 122.820 -0.061 0.000 2.515 194 A HA 0.018 4.337 4.320 -0.000 0.000 0.276 194 A C 0.420 177.917 177.584 -0.145 0.000 1.104 194 A CA 0.195 52.193 52.037 -0.065 0.000 0.822 194 A CB -1.382 17.607 19.000 -0.019 0.000 1.016 194 A HN 0.492 nan 8.150 nan 0.000 0.530 195 K N 0.000 120.320 120.400 -0.133 0.000 2.780 195 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 195 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 195 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543