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 1rqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.657 177.584 0.122 0.000 1.274 1 A CA 0.000 52.094 52.037 0.094 0.000 0.836 1 A CB 0.000 19.116 19.000 0.194 0.000 0.831 2 T N -0.869 113.687 114.554 0.003 0.000 2.875 2 T HA 0.768 5.116 4.350 -0.004 0.000 0.284 2 T C -0.844 173.826 174.700 -0.050 0.000 0.995 2 T CA -0.314 61.794 62.100 0.014 0.000 1.060 2 T CB 0.485 69.320 68.868 -0.055 0.000 0.967 2 T HN 0.587 nan 8.240 nan 0.000 0.476 3 F N 1.120 120.993 119.950 -0.129 0.000 2.496 3 F HA 0.401 4.926 4.527 -0.003 0.000 0.341 3 F C 0.443 176.133 175.800 -0.184 0.000 1.134 3 F CA -1.141 56.779 58.000 -0.134 0.000 0.968 3 F CB 1.819 40.681 39.000 -0.229 0.000 1.205 3 F HN 0.724 nan 8.300 nan 0.000 0.436 4 E N 4.697 124.891 120.200 -0.009 0.000 2.194 4 E HA 0.408 4.756 4.350 -0.004 0.000 0.284 4 E C -0.830 175.747 176.600 -0.037 0.000 1.035 4 E CA -0.240 56.136 56.400 -0.040 0.000 0.836 4 E CB 0.690 30.367 29.700 -0.037 0.000 1.070 4 E HN 0.544 nan 8.360 nan 0.000 0.401 5 I N 5.136 125.681 120.570 -0.043 0.000 2.330 5 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 5 I C -0.716 175.412 176.117 0.020 0.000 1.001 5 I CA -0.872 60.400 61.300 -0.047 0.000 1.193 5 I CB 1.516 39.533 38.000 0.029 0.000 1.345 5 I HN 0.233 nan 8.210 nan 0.000 0.461 6 V N 5.281 125.155 119.914 -0.067 0.000 2.487 6 V HA 0.303 4.421 4.120 -0.004 0.000 0.298 6 V C -0.164 175.955 176.094 0.043 0.000 1.028 6 V CA -0.742 61.557 62.300 -0.002 0.000 0.860 6 V CB 1.874 33.682 31.823 -0.024 0.000 0.991 6 V HN 0.660 nan 8.190 nan 0.000 0.427 7 N N 3.678 122.450 118.700 0.120 0.000 2.500 7 N HA 0.238 4.976 4.740 -0.004 0.000 0.236 7 N C 0.654 176.186 175.510 0.037 0.000 1.022 7 N CA -0.206 52.939 53.050 0.159 0.000 0.935 7 N CB 0.621 39.169 38.487 0.101 0.000 1.147 7 N HN 0.612 nan 8.380 nan 0.000 0.512 8 R N 2.265 122.785 120.500 0.032 0.000 2.317 8 R HA 0.234 4.572 4.340 -0.004 0.000 0.208 8 R C -0.141 176.118 176.300 -0.069 0.000 0.914 8 R CA -0.188 55.906 56.100 -0.010 0.000 1.060 8 R CB -0.164 30.142 30.300 0.010 0.000 1.015 8 R HN 0.515 nan 8.270 nan 0.000 0.498 9 c N 0.590 119.093 118.600 -0.161 0.000 2.700 9 c HA 0.024 4.592 4.570 -0.004 0.000 0.397 9 c C 2.164 176.047 174.090 -0.345 0.000 1.301 9 c CA -0.193 55.892 56.329 -0.407 0.000 2.219 9 c CB 1.365 43.255 42.510 -1.033 0.000 2.699 9 c HN 0.559 nan 8.230 nan 0.000 0.669 10 S N 0.020 115.552 115.700 -0.281 0.000 2.561 10 S HA -0.020 4.448 4.470 -0.004 0.000 0.225 10 S C 0.041 174.632 174.600 -0.016 0.000 0.977 10 S CA 0.388 58.540 58.200 -0.080 0.000 0.926 10 S CB -0.464 62.761 63.200 0.042 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.208 120.102 120.300 0.018 0.000 2.487 11 Y HA 0.749 5.298 4.550 -0.002 0.000 0.337 11 Y C 0.066 175.942 175.900 -0.040 0.000 1.076 11 Y CA -1.542 56.562 58.100 0.007 0.000 1.115 11 Y CB 0.020 38.501 38.460 0.034 0.000 1.235 11 Y HN -0.222 nan 8.280 nan 0.000 0.468 12 T N 3.087 117.693 114.554 0.087 0.000 2.940 12 T HA 0.414 4.762 4.350 -0.004 0.000 0.309 12 T C 0.006 174.654 174.700 -0.087 0.000 1.056 12 T CA -0.162 61.843 62.100 -0.158 0.000 1.137 12 T CB 0.342 68.998 68.868 -0.353 0.000 0.976 12 T HN 0.805 nan 8.240 nan 0.000 0.547 13 V N 0.040 119.791 119.914 -0.271 0.000 3.074 13 V HA 0.683 4.801 4.120 -0.004 0.000 0.314 13 V C -1.300 174.603 176.094 -0.319 0.000 1.117 13 V CA -1.359 60.870 62.300 -0.118 0.000 1.014 13 V CB 2.250 33.962 31.823 -0.187 0.000 1.057 13 V HN 0.910 nan 8.190 nan 0.000 0.438 14 W N 1.978 123.244 121.300 -0.056 0.000 2.299 14 W HA 0.731 5.390 4.660 -0.002 0.000 0.319 14 W C 0.363 176.806 176.519 -0.126 0.000 1.008 14 W CA -0.356 56.955 57.345 -0.056 0.000 1.384 14 W CB 1.771 31.262 29.460 0.051 0.000 1.220 14 W HN 1.033 nan 8.180 nan 0.000 0.402 15 A N 2.853 125.701 122.820 0.047 0.000 2.425 15 A HA 0.668 4.986 4.320 -0.004 0.000 0.242 15 A C -0.108 177.452 177.584 -0.041 0.000 1.077 15 A CA 0.103 52.199 52.037 0.099 0.000 0.781 15 A CB 0.526 19.781 19.000 0.425 0.000 1.020 15 A HN 0.670 nan 8.150 nan 0.000 0.494 16 A N 0.130 122.749 122.820 -0.335 0.000 2.515 16 A HA 0.840 5.157 4.320 -0.004 0.000 0.298 16 A C -0.430 176.778 177.584 -0.627 0.000 1.059 16 A CA 0.060 51.675 52.037 -0.703 0.000 0.698 16 A CB 1.514 19.505 19.000 -1.682 0.000 1.289 16 A HN 2.499 nan 8.150 nan 0.000 0.404 17 A N 0.701 123.321 122.820 -0.333 0.000 2.429 17 A HA 0.842 5.160 4.320 -0.004 0.000 0.289 17 A C -0.557 177.075 177.584 0.080 0.000 1.043 17 A CA 0.194 52.192 52.037 -0.065 0.000 0.722 17 A CB 1.204 20.155 19.000 -0.083 0.000 1.243 17 A HN 2.078 nan 8.150 nan 0.000 0.415 18 S N 1.038 116.907 115.700 0.281 0.000 2.570 18 S HA 0.592 5.060 4.470 -0.004 0.000 0.270 18 S C -0.236 174.476 174.600 0.187 0.000 1.149 18 S CA -0.071 58.259 58.200 0.217 0.000 0.837 18 S CB 1.309 64.687 63.200 0.297 0.000 1.124 18 S HN 0.987 nan 8.310 nan 0.000 0.465 19 K N 1.308 121.690 120.400 -0.030 0.000 2.455 19 K HA 0.542 4.859 4.320 -0.004 0.000 0.206 19 K C 1.097 177.465 176.600 -0.387 0.000 1.027 19 K CA 0.203 56.457 56.287 -0.055 0.000 1.113 19 K CB 0.359 32.843 32.500 -0.027 0.000 0.850 19 K HN 1.155 nan 8.250 nan 0.000 0.503 20 G N 2.497 110.698 108.800 -1.000 0.000 2.345 20 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.218 20 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.218 20 G C 0.500 175.057 174.900 -0.572 0.000 1.058 20 G CA 0.382 44.626 45.100 -1.425 0.000 0.632 20 G HN 0.570 nan 8.290 nan 0.000 0.508 21 D N 0.667 120.873 120.400 -0.324 0.000 2.469 21 D HA 0.665 5.303 4.640 -0.004 0.000 0.215 21 D C 0.635 176.860 176.300 -0.125 0.000 1.154 21 D CA 1.053 54.946 54.000 -0.179 0.000 0.832 21 D CB 0.324 41.053 40.800 -0.119 0.000 1.008 21 D HN 1.571 nan 8.370 nan 0.000 0.506 22 A N -0.166 122.574 122.820 -0.133 0.000 2.599 22 A HA 0.681 4.998 4.320 -0.004 0.000 0.294 22 A C -0.887 176.664 177.584 -0.054 0.000 1.055 22 A CA -0.517 51.477 52.037 -0.073 0.000 0.683 22 A CB 0.796 19.768 19.000 -0.047 0.000 1.278 22 A HN 0.367 nan 8.150 nan 0.000 0.412 23 A N 0.737 123.545 122.820 -0.021 0.000 2.483 23 A HA 0.566 4.883 4.320 -0.004 0.000 0.238 23 A C -0.105 177.484 177.584 0.009 0.000 1.070 23 A CA 0.145 52.186 52.037 0.006 0.000 0.770 23 A CB -0.254 18.754 19.000 0.013 0.000 1.008 23 A HN 0.977 nan 8.150 nan 0.000 0.497 24 L N 2.492 123.726 121.223 0.018 0.000 2.275 24 L HA 0.296 4.634 4.340 -0.004 0.000 0.288 24 L C 0.860 177.723 176.870 -0.012 0.000 1.046 24 L CA -0.350 54.490 54.840 0.001 0.000 0.805 24 L CB 0.717 42.773 42.059 -0.005 0.000 1.193 24 L HN 1.081 nan 8.230 nan 0.000 0.426 25 D N 2.508 122.902 120.400 -0.011 0.000 3.393 25 D HA -0.327 4.311 4.640 -0.004 0.000 0.178 25 D C 1.037 177.378 176.300 0.070 0.000 1.201 25 D CA 1.600 55.605 54.000 0.009 0.000 1.086 25 D CB 0.020 40.780 40.800 -0.067 0.000 0.568 25 D HN 0.680 nan 8.370 nan 0.000 0.637 26 A N 0.087 123.006 122.820 0.165 0.000 2.168 26 A HA 0.364 4.682 4.320 -0.004 0.000 0.215 26 A C 1.960 179.627 177.584 0.138 0.000 1.152 26 A CA 2.456 54.593 52.037 0.168 0.000 0.716 26 A CB -0.490 18.654 19.000 0.240 0.000 0.794 26 A HN 1.672 nan 8.150 nan 0.000 0.465 27 G N -2.560 106.343 108.800 0.170 0.000 2.320 27 G HA2 0.144 4.102 3.960 -0.004 0.000 0.242 27 G HA3 0.144 4.102 3.960 -0.004 0.000 0.242 27 G C 0.854 175.811 174.900 0.095 0.000 1.033 27 G CA 0.373 45.529 45.100 0.093 0.000 0.620 27 G HN 2.079 nan 8.290 nan 0.000 0.517 28 G N -1.344 107.539 108.800 0.138 0.000 2.579 28 G HA2 0.735 4.693 3.960 -0.004 0.000 0.292 28 G HA3 0.735 4.693 3.960 -0.004 0.000 0.292 28 G C -1.358 173.317 174.900 -0.376 0.000 1.484 28 G CA 0.300 45.386 45.100 -0.024 0.000 0.813 28 G HN 0.736 nan 8.290 nan 0.000 0.515 29 R N -0.205 119.964 120.500 -0.553 0.000 2.634 29 R HA 0.294 4.632 4.340 -0.004 0.000 0.263 29 R C -1.081 174.949 176.300 -0.449 0.000 1.060 29 R CA -0.740 54.905 56.100 -0.758 0.000 0.898 29 R CB 1.937 31.197 30.300 -1.734 0.000 1.253 29 R HN 0.704 nan 8.270 nan 0.000 0.461 30 Q N 2.949 122.514 119.800 -0.391 0.000 2.332 30 Q HA 0.268 4.606 4.340 -0.004 0.000 0.263 30 Q C -1.112 174.595 176.000 -0.489 0.000 0.979 30 Q CA 0.221 55.650 55.803 -0.623 0.000 0.885 30 Q CB 0.682 29.118 28.738 -0.504 0.000 1.218 30 Q HN 0.422 nan 8.270 nan 0.000 0.405 31 L N 4.755 125.692 121.223 -0.478 0.000 2.388 31 L HA 0.396 4.734 4.340 -0.004 0.000 0.267 31 L C -0.451 176.243 176.870 -0.293 0.000 0.995 31 L CA -0.539 54.144 54.840 -0.262 0.000 0.864 31 L CB 1.486 43.502 42.059 -0.071 0.000 1.216 31 L HN 0.739 nan 8.230 nan 0.000 0.430 32 N N 0.666 119.222 118.700 -0.240 0.000 2.326 32 N HA 0.027 4.765 4.740 -0.004 0.000 0.239 32 N C 0.253 175.690 175.510 -0.121 0.000 1.301 32 N CA -0.107 52.832 53.050 -0.185 0.000 0.909 32 N CB 0.542 38.952 38.487 -0.129 0.000 1.156 32 N HN 0.467 nan 8.380 nan 0.000 0.462 33 S N 0.075 115.715 115.700 -0.101 0.000 2.596 33 S HA 0.194 4.662 4.470 -0.004 0.000 0.298 33 S C 1.237 175.805 174.600 -0.052 0.000 1.255 33 S CA 0.747 58.898 58.200 -0.083 0.000 1.083 33 S CB -0.964 62.195 63.200 -0.068 0.000 0.837 33 S HN 0.796 nan 8.310 nan 0.000 0.499 34 G N 3.757 112.533 108.800 -0.039 0.000 2.213 34 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.236 34 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.236 34 G C -0.090 174.805 174.900 -0.008 0.000 0.991 34 G CA 0.169 45.257 45.100 -0.019 0.000 0.629 34 G HN 0.696 nan 8.290 nan 0.000 0.517 35 E N 0.716 120.908 120.200 -0.014 0.000 2.373 35 E HA 0.543 4.891 4.350 -0.004 0.000 0.263 35 E C -0.310 176.315 176.600 0.041 0.000 1.073 35 E CA 0.301 56.701 56.400 0.001 0.000 0.894 35 E CB 0.973 30.656 29.700 -0.028 0.000 1.008 35 E HN 0.212 nan 8.360 nan 0.000 0.420 36 S N 1.356 117.094 115.700 0.063 0.000 2.521 36 S HA 0.394 4.862 4.470 -0.004 0.000 0.295 36 S C -1.622 173.093 174.600 0.193 0.000 1.098 36 S CA -0.783 57.477 58.200 0.101 0.000 0.999 36 S CB 0.950 64.184 63.200 0.057 0.000 1.034 36 S HN 0.475 nan 8.310 nan 0.000 0.483 37 W N 2.997 124.290 121.300 -0.012 0.000 2.715 37 W HA 0.544 5.202 4.660 -0.005 0.000 0.331 37 W C -1.196 175.325 176.519 0.003 0.000 1.031 37 W CA -0.568 56.772 57.345 -0.009 0.000 1.237 37 W CB 0.999 30.451 29.460 -0.013 0.000 1.378 37 W HN 0.470 nan 8.180 nan 0.000 0.454 38 T N 7.694 122.171 114.554 -0.129 0.000 2.767 38 T HA 0.542 4.890 4.350 -0.004 0.000 0.284 38 T C 0.077 174.497 174.700 -0.466 0.000 0.973 38 T CA -0.392 61.557 62.100 -0.253 0.000 0.996 38 T CB 0.418 69.233 68.868 -0.088 0.000 0.927 38 T HN 0.409 nan 8.240 nan 0.000 0.456 39 I N 0.807 121.066 120.570 -0.518 0.000 2.750 39 I HA 0.657 4.825 4.170 -0.004 0.000 0.308 39 I C -0.481 175.538 176.117 -0.164 0.000 1.016 39 I CA -1.057 59.964 61.300 -0.464 0.000 1.098 39 I CB 1.677 39.256 38.000 -0.701 0.000 1.279 39 I HN 0.293 nan 8.210 nan 0.000 0.454 40 N N 3.270 121.906 118.700 -0.107 0.000 2.408 40 N HA 0.466 5.204 4.740 -0.004 0.000 0.280 40 N C -1.205 174.302 175.510 -0.006 0.000 1.002 40 N CA -0.377 52.665 53.050 -0.014 0.000 0.907 40 N CB 2.662 41.145 38.487 -0.007 0.000 1.161 40 N HN 0.395 nan 8.380 nan 0.000 0.488 41 V N 1.512 121.464 119.914 0.063 0.000 2.417 41 V HA 0.193 4.311 4.120 -0.004 0.000 0.291 41 V C 0.502 176.660 176.094 0.107 0.000 1.024 41 V CA -0.882 61.456 62.300 0.063 0.000 0.861 41 V CB 1.928 33.768 31.823 0.029 0.000 0.985 41 V HN 0.603 nan 8.190 nan 0.000 0.436 42 E N 5.981 126.230 120.200 0.081 0.000 2.414 42 E HA 0.136 4.484 4.350 -0.004 0.000 0.263 42 E C -2.322 174.338 176.600 0.100 0.000 1.000 42 E CA -1.372 55.073 56.400 0.074 0.000 0.914 42 E CB 0.875 30.606 29.700 0.052 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA -0.001 nan 4.420 nan 0.000 0.266 43 P C 0.265 177.611 177.300 0.077 0.000 1.193 43 P CA 1.122 64.274 63.100 0.087 0.000 0.770 43 P CB 0.516 32.250 31.700 0.056 0.000 0.836 44 G N 0.978 109.831 108.800 0.087 0.000 2.179 44 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.260 44 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.260 44 G C 0.329 175.277 174.900 0.079 0.000 0.977 44 G CA 0.146 45.283 45.100 0.062 0.000 0.641 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 T N 0.954 115.582 114.554 0.123 0.000 2.829 45 T HA 0.390 4.738 4.350 -0.004 0.000 0.293 45 T C 0.375 175.148 174.700 0.122 0.000 0.970 45 T CA 0.998 63.173 62.100 0.125 0.000 1.168 45 T CB 1.113 70.094 68.868 0.188 0.000 0.911 45 T HN 0.521 nan 8.240 nan 0.000 0.535 46 K N 2.128 122.565 120.400 0.061 0.000 2.244 46 K HA 0.539 4.857 4.320 -0.004 0.000 0.260 46 K C 0.804 177.402 176.600 -0.005 0.000 0.951 46 K CA 0.068 56.378 56.287 0.038 0.000 0.826 46 K CB 0.839 33.352 32.500 0.023 0.000 1.108 46 K HN 0.651 nan 8.250 nan 0.000 0.433 47 G N 2.410 111.182 108.800 -0.046 0.000 2.198 47 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.257 47 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.257 47 G C 0.361 175.184 174.900 -0.129 0.000 1.042 47 G CA -0.008 45.047 45.100 -0.076 0.000 0.791 47 G HN 0.906 nan 8.290 nan 0.000 0.502 48 G N -0.666 107.881 108.800 -0.422 0.000 2.503 48 G HA2 0.596 4.554 3.960 -0.004 0.000 0.257 48 G HA3 0.596 4.554 3.960 -0.004 0.000 0.257 48 G C -0.085 174.200 174.900 -1.025 0.000 1.214 48 G CA -0.311 44.352 45.100 -0.729 0.000 0.839 48 G HN 0.494 nan 8.290 nan 0.000 0.559 49 K N 0.436 120.596 120.400 -0.401 0.000 2.498 49 K HA 0.492 4.810 4.320 -0.004 0.000 0.254 49 K C -1.229 175.564 176.600 0.322 0.000 0.933 49 K CA -0.653 55.572 56.287 -0.104 0.000 0.806 49 K CB 2.827 35.262 32.500 -0.107 0.000 1.301 49 K HN 0.343 nan 8.250 nan 0.000 0.432 50 I N 2.014 122.791 120.570 0.346 0.000 2.509 50 I HA 0.567 4.735 4.170 -0.004 0.000 0.293 50 I C -1.185 175.220 176.117 0.479 0.000 1.020 50 I CA -0.613 60.872 61.300 0.308 0.000 1.088 50 I CB 1.242 39.285 38.000 0.071 0.000 1.267 50 I HN 0.731 nan 8.210 nan 0.000 0.430 51 W N 4.703 126.117 121.300 0.190 0.000 3.025 51 W HA 0.874 5.533 4.660 -0.003 0.000 0.343 51 W C -1.606 175.020 176.519 0.179 0.000 1.246 51 W CA -1.115 56.345 57.345 0.193 0.000 1.178 51 W CB 0.819 30.325 29.460 0.076 0.000 1.463 51 W HN 0.532 nan 8.180 nan 0.000 0.578 52 A N 2.019 124.869 122.820 0.051 0.000 2.303 52 A HA 0.900 5.218 4.320 -0.004 0.000 0.317 52 A C -0.588 177.005 177.584 0.015 0.000 1.149 52 A CA -1.050 50.766 52.037 -0.369 0.000 0.822 52 A CB 0.784 19.222 19.000 -0.937 0.000 1.131 52 A HN 0.695 nan 8.150 nan 0.000 0.493 53 R N 0.351 120.877 120.500 0.043 0.000 2.637 53 R HA 0.638 4.976 4.340 -0.004 0.000 0.291 53 R C -0.606 175.840 176.300 0.245 0.000 0.963 53 R CA -0.437 55.773 56.100 0.183 0.000 0.901 53 R CB 2.110 32.538 30.300 0.213 0.000 1.160 53 R HN 0.840 nan 8.270 nan 0.000 0.457 54 T N -1.788 112.868 114.554 0.169 0.000 2.912 54 T HA 0.278 4.626 4.350 -0.004 0.000 0.288 54 T C -0.490 174.250 174.700 0.067 0.000 1.030 54 T CA -0.907 61.306 62.100 0.188 0.000 1.020 54 T CB 1.324 70.226 68.868 0.057 0.000 1.056 54 T HN 0.631 nan 8.240 nan 0.000 0.480 55 D N -0.159 120.310 120.400 0.114 0.000 2.746 55 D HA -0.132 4.506 4.640 -0.004 0.000 0.241 55 D C -0.296 175.827 176.300 -0.295 0.000 1.140 55 D CA 0.266 54.243 54.000 -0.039 0.000 0.707 55 D CB -1.990 38.783 40.800 -0.046 0.000 1.034 55 D HN 0.739 nan 8.370 nan 0.000 0.423 56 c N 0.927 119.077 118.600 -0.751 0.000 2.364 56 c HA 0.617 5.185 4.570 -0.004 0.000 0.356 56 c C 0.351 173.889 174.090 -0.920 0.000 1.201 56 c CA -0.803 54.842 56.329 -1.141 0.000 2.227 56 c CB 0.773 42.116 42.510 -1.944 0.000 2.387 56 c HN 0.421 nan 8.230 nan 0.000 0.546 57 Y N 1.583 121.288 120.300 -0.991 0.000 2.373 57 Y HA 0.737 5.285 4.550 -0.004 0.000 0.336 57 Y C -1.513 173.837 175.900 -0.917 0.000 0.979 57 Y CA -1.371 56.322 58.100 -0.678 0.000 1.080 57 Y CB 0.596 38.836 38.460 -0.368 0.000 1.190 57 Y HN 0.623 nan 8.280 nan 0.000 0.446 58 F N 4.522 123.779 119.950 -1.155 0.000 2.565 58 F HA 0.351 4.875 4.527 -0.004 0.000 0.313 58 F C -0.158 174.981 175.800 -1.102 0.000 1.091 58 F CA -1.059 56.346 58.000 -0.992 0.000 0.915 58 F CB 1.452 40.178 39.000 -0.456 0.000 1.208 58 F HN 0.585 nan 8.300 nan 0.000 0.453 59 D N -0.049 120.039 120.400 -0.520 0.000 2.447 59 D HA 0.070 4.708 4.640 -0.004 0.000 0.265 59 D C 0.858 177.128 176.300 -0.050 0.000 1.250 59 D CA -0.342 53.559 54.000 -0.165 0.000 1.046 59 D CB 0.345 41.137 40.800 -0.013 0.000 1.095 59 D HN 0.559 nan 8.370 nan 0.000 0.555 60 D N -1.271 119.133 120.400 0.007 0.000 2.309 60 D HA -0.181 4.457 4.640 -0.004 0.000 0.212 60 D C 1.290 177.580 176.300 -0.017 0.000 0.968 60 D CA 1.285 55.288 54.000 0.004 0.000 0.882 60 D CB -0.527 40.285 40.800 0.019 0.000 0.918 60 D HN 0.311 nan 8.370 nan 0.000 0.503 61 S N -1.543 114.144 115.700 -0.021 0.000 2.556 61 S HA 0.400 4.868 4.470 -0.004 0.000 0.216 61 S C 1.657 176.222 174.600 -0.057 0.000 0.970 61 S CA 0.269 58.450 58.200 -0.031 0.000 0.912 61 S CB -0.013 63.177 63.200 -0.016 0.000 0.790 61 S HN 0.542 nan 8.310 nan 0.000 0.504 62 G N 0.246 109.000 108.800 -0.076 0.000 2.131 62 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.223 62 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.223 62 G C -0.052 174.801 174.900 -0.078 0.000 0.990 62 G CA 0.024 45.027 45.100 -0.161 0.000 0.671 62 G HN 0.635 nan 8.290 nan 0.000 0.521 63 S N -0.567 115.155 115.700 0.037 0.000 2.503 63 S HA 0.931 5.399 4.470 -0.004 0.000 0.301 63 S C 0.691 175.350 174.600 0.097 0.000 1.087 63 S CA 0.400 58.662 58.200 0.102 0.000 1.042 63 S CB 2.168 65.387 63.200 0.031 0.000 1.043 63 S HN 1.743 nan 8.310 nan 0.000 0.489 64 G N 1.235 110.079 108.800 0.074 0.000 2.539 64 G HA2 0.510 4.467 3.960 -0.004 0.000 0.138 64 G HA3 0.510 4.467 3.960 -0.004 0.000 0.138 64 G C -1.860 172.908 174.900 -0.221 0.000 1.148 64 G CA -0.340 44.630 45.100 -0.218 0.000 1.057 64 G HN 0.740 nan 8.290 nan 0.000 0.511 65 I N -0.756 119.526 120.570 -0.479 0.000 2.908 65 I HA 0.599 4.767 4.170 -0.004 0.000 0.300 65 I C -1.315 174.516 176.117 -0.478 0.000 1.385 65 I CA -0.715 60.393 61.300 -0.319 0.000 1.004 65 I CB 1.958 39.857 38.000 -0.168 0.000 1.309 65 I HN 0.743 nan 8.210 nan 0.000 0.449 66 c N 4.717 123.145 118.600 -0.287 0.000 2.707 66 c HA 0.446 5.014 4.570 -0.004 0.000 0.313 66 c C 1.195 175.213 174.090 -0.120 0.000 1.209 66 c CA -0.734 55.445 56.329 -0.250 0.000 1.635 66 c CB 2.008 44.427 42.510 -0.151 0.000 2.206 66 c HN 0.822 nan 8.230 nan 0.000 0.485 67 K N 0.290 120.630 120.400 -0.100 0.000 2.228 67 K HA 0.014 4.332 4.320 -0.004 0.000 0.202 67 K C 0.741 177.332 176.600 -0.016 0.000 1.051 67 K CA 1.039 57.293 56.287 -0.054 0.000 0.960 67 K CB 0.059 32.527 32.500 -0.054 0.000 0.743 67 K HN 0.901 nan 8.250 nan 0.000 0.458 68 T N -3.527 111.033 114.554 0.011 0.000 2.876 68 T HA 0.504 4.852 4.350 -0.004 0.000 0.289 68 T C 0.699 175.469 174.700 0.117 0.000 1.014 68 T CA -0.211 61.919 62.100 0.049 0.000 0.986 68 T CB 1.956 70.855 68.868 0.051 0.000 1.021 68 T HN 0.269 nan 8.240 nan 0.000 0.458 69 G N 1.832 110.715 108.800 0.138 0.000 2.155 69 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.257 69 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.257 69 G C -0.150 174.973 174.900 0.371 0.000 0.983 69 G CA 0.221 45.500 45.100 0.299 0.000 0.676 69 G HN 1.178 nan 8.290 nan 0.000 0.528 70 D N 0.163 120.677 120.400 0.190 0.000 2.488 70 D HA 0.337 4.974 4.640 -0.004 0.000 0.238 70 D C 1.297 177.723 176.300 0.209 0.000 1.138 70 D CA 0.810 54.912 54.000 0.170 0.000 0.873 70 D CB 0.175 41.014 40.800 0.065 0.000 1.183 70 D HN 0.746 nan 8.370 nan 0.000 0.458 71 c N 2.993 121.739 118.600 0.244 0.000 2.376 71 c HA 0.797 5.365 4.570 -0.004 0.000 0.341 71 c C 1.230 175.403 174.090 0.138 0.000 1.106 71 c CA -0.300 56.168 56.329 0.232 0.000 1.631 71 c CB -0.521 42.196 42.510 0.345 0.000 1.649 71 c HN 0.808 nan 8.230 nan 0.000 0.456 72 G N 1.332 110.188 108.800 0.094 0.000 2.225 72 G HA2 0.208 4.166 3.960 -0.004 0.000 0.267 72 G HA3 0.208 4.166 3.960 -0.004 0.000 0.267 72 G C 1.194 176.134 174.900 0.066 0.000 1.024 72 G CA 0.758 45.894 45.100 0.061 0.000 0.784 72 G HN 2.680 nan 8.290 nan 0.000 0.507 73 G N -1.950 106.904 108.800 0.089 0.000 2.148 73 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 73 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 73 G C 0.340 175.356 174.900 0.194 0.000 0.981 73 G CA 0.647 45.811 45.100 0.107 0.000 0.670 73 G HN 1.365 nan 8.290 nan 0.000 0.528 74 L N -0.217 121.097 121.223 0.152 0.000 2.322 74 L HA 0.523 4.861 4.340 -0.004 0.000 0.279 74 L C 1.760 178.538 176.870 -0.154 0.000 1.036 74 L CA -1.057 53.800 54.840 0.029 0.000 0.807 74 L CB 1.318 43.368 42.059 -0.016 0.000 1.226 74 L HN 0.097 nan 8.230 nan 0.000 0.433 75 L N 2.682 123.485 121.223 -0.701 0.000 2.017 75 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 75 L C 1.161 177.770 176.870 -0.435 0.000 1.073 75 L CA 1.742 55.913 54.840 -1.115 0.000 0.745 75 L CB -0.211 41.117 42.059 -1.217 0.000 0.894 75 L HN 0.489 nan 8.230 nan 0.000 0.432 76 R N -0.029 120.307 120.500 -0.274 0.000 2.391 76 R HA 0.254 4.592 4.340 -0.004 0.000 0.310 76 R C -0.560 175.701 176.300 -0.064 0.000 1.174 76 R CA -0.561 55.458 56.100 -0.136 0.000 1.118 76 R CB -0.031 30.206 30.300 -0.106 0.000 1.134 76 R HN 0.255 nan 8.270 nan 0.000 0.524 77 c N 2.665 121.245 118.600 -0.034 0.000 2.653 77 c HA 0.070 4.638 4.570 -0.004 0.000 0.421 77 c C 1.366 175.482 174.090 0.042 0.000 1.334 77 c CA -0.197 56.155 56.329 0.038 0.000 1.885 77 c CB 0.282 42.846 42.510 0.090 0.000 2.645 77 c HN 0.737 nan 8.230 nan 0.000 0.601 78 K N 1.008 121.431 120.400 0.038 0.000 2.367 78 K HA 0.202 4.519 4.320 -0.004 0.000 0.195 78 K C 0.789 177.365 176.600 -0.040 0.000 1.060 78 K CA 0.490 56.776 56.287 -0.001 0.000 1.022 78 K CB 0.210 32.699 32.500 -0.018 0.000 0.894 78 K HN 0.515 nan 8.250 nan 0.000 0.540 79 R N -0.416 120.088 120.500 0.006 0.000 2.912 79 R HA 0.378 4.716 4.340 -0.004 0.000 0.262 79 R C -0.586 175.761 176.300 0.078 0.000 1.057 79 R CA -0.891 55.156 56.100 -0.089 0.000 0.981 79 R CB 0.531 30.802 30.300 -0.048 0.000 1.201 79 R HN -0.127 nan 8.270 nan 0.000 0.484 80 F N -0.008 119.952 119.950 0.018 0.000 2.485 80 F HA 0.305 4.830 4.527 -0.004 0.000 0.327 80 F C 1.580 177.261 175.800 -0.198 0.000 1.203 80 F CA 0.034 57.902 58.000 -0.220 0.000 1.295 80 F CB 0.155 38.962 39.000 -0.323 0.000 1.191 80 F HN 0.509 nan 8.300 nan 0.000 0.588 81 G N 0.506 109.095 108.800 -0.352 0.000 2.451 81 G HA2 0.413 4.371 3.960 -0.004 0.000 0.303 81 G HA3 0.413 4.371 3.960 -0.004 0.000 0.303 81 G C -0.710 174.094 174.900 -0.161 0.000 1.166 81 G CA -0.961 44.068 45.100 -0.118 0.000 0.884 81 G HN 0.624 nan 8.290 nan 0.000 0.514 82 R N 1.747 122.234 120.500 -0.022 0.000 2.401 82 R HA 0.203 4.541 4.340 -0.004 0.000 0.299 82 R C -2.173 174.088 176.300 -0.065 0.000 1.064 82 R CA -0.945 55.132 56.100 -0.038 0.000 1.000 82 R CB 0.346 30.648 30.300 0.003 0.000 0.973 82 R HN 0.214 nan 8.270 nan 0.000 0.438 83 P HA 0.022 nan 4.420 nan 0.000 0.269 83 P C -2.512 174.769 177.300 -0.032 0.000 1.217 83 P CA -0.809 62.245 63.100 -0.077 0.000 0.783 83 P CB 0.282 31.932 31.700 -0.082 0.000 0.898 84 P HA 0.185 nan 4.420 nan 0.000 0.285 84 P C -1.080 176.222 177.300 0.004 0.000 1.259 84 P CA -0.122 62.986 63.100 0.014 0.000 0.794 84 P CB 0.639 32.391 31.700 0.086 0.000 0.940 85 T N -1.557 112.974 114.554 -0.038 0.000 3.031 85 T HA 0.307 4.655 4.350 -0.004 0.000 0.305 85 T C -0.193 174.481 174.700 -0.045 0.000 0.985 85 T CA -0.622 61.446 62.100 -0.053 0.000 1.008 85 T CB -0.008 68.727 68.868 -0.221 0.000 1.005 85 T HN 0.189 nan 8.240 nan 0.000 0.444 86 T N 4.680 119.211 114.554 -0.039 0.000 2.888 86 T HA 0.387 4.735 4.350 -0.004 0.000 0.301 86 T C 0.085 174.829 174.700 0.074 0.000 1.001 86 T CA -0.299 61.798 62.100 -0.005 0.000 1.147 86 T CB 0.007 68.784 68.868 -0.151 0.000 0.931 86 T HN 0.536 nan 8.240 nan 0.000 0.541 87 L N 2.446 123.708 121.223 0.065 0.000 2.333 87 L HA 0.621 4.959 4.340 -0.004 0.000 0.280 87 L C 0.297 177.226 176.870 0.099 0.000 1.004 87 L CA -1.205 53.666 54.840 0.051 0.000 0.820 87 L CB 1.516 43.515 42.059 -0.100 0.000 1.247 87 L HN 0.689 nan 8.230 nan 0.000 0.416 88 A N 3.736 126.609 122.820 0.088 0.000 2.269 88 A HA 0.553 4.870 4.320 -0.004 0.000 0.302 88 A C -0.297 177.336 177.584 0.082 0.000 1.266 88 A CA -0.327 51.706 52.037 -0.007 0.000 0.894 88 A CB 0.173 18.894 19.000 -0.466 0.000 1.147 88 A HN 0.759 nan 8.150 nan 0.000 0.537 89 E N 1.341 121.699 120.200 0.264 0.000 2.238 89 E HA 0.676 5.024 4.350 -0.004 0.000 0.267 89 E C -1.390 175.425 176.600 0.359 0.000 0.887 89 E CA -0.437 56.018 56.400 0.091 0.000 0.769 89 E CB 2.116 31.799 29.700 -0.029 0.000 1.187 89 E HN 0.642 nan 8.360 nan 0.000 0.416 90 F N -1.626 118.427 119.950 0.173 0.000 2.641 90 F HA 0.622 5.147 4.527 -0.002 0.000 0.308 90 F C -0.913 174.977 175.800 0.150 0.000 1.105 90 F CA -0.948 57.174 58.000 0.202 0.000 0.964 90 F CB 1.516 40.684 39.000 0.281 0.000 1.294 90 F HN 0.112 nan 8.300 nan 0.000 0.442 91 S N 2.953 118.850 115.700 0.328 0.000 2.594 91 S HA 0.764 5.232 4.470 -0.004 0.000 0.296 91 S C -0.945 173.857 174.600 0.336 0.000 1.124 91 S CA -0.701 57.661 58.200 0.269 0.000 1.011 91 S CB 1.381 64.689 63.200 0.179 0.000 1.016 91 S HN 0.625 nan 8.310 nan 0.000 0.485 92 L N 2.683 124.084 121.223 0.297 0.000 2.325 92 L HA 0.540 4.878 4.340 -0.004 0.000 0.278 92 L C -0.047 176.925 176.870 0.171 0.000 1.023 92 L CA -0.995 54.000 54.840 0.259 0.000 0.811 92 L CB 0.796 43.029 42.059 0.292 0.000 1.249 92 L HN 0.769 nan 8.230 nan 0.000 0.431 93 N N 1.305 120.085 118.700 0.133 0.000 2.714 93 N HA -0.174 4.563 4.740 -0.004 0.000 0.253 93 N C -0.915 174.621 175.510 0.044 0.000 1.024 93 N CA 0.300 53.396 53.050 0.076 0.000 0.726 93 N CB -0.877 37.641 38.487 0.051 0.000 0.908 93 N HN 0.515 nan 8.380 nan 0.000 0.542 94 Q N 0.822 120.697 119.800 0.124 0.000 2.465 94 Q HA 0.192 4.529 4.340 -0.004 0.000 0.237 94 Q C -0.198 175.915 176.000 0.190 0.000 1.051 94 Q CA -0.467 55.392 55.803 0.093 0.000 0.874 94 Q CB 0.141 29.042 28.738 0.270 0.000 1.207 94 Q HN 0.444 nan 8.270 nan 0.000 0.508 95 Y N 0.968 121.341 120.300 0.121 0.000 3.225 95 Y HA -0.307 4.241 4.550 -0.004 0.000 0.211 95 Y C 1.324 177.281 175.900 0.095 0.000 1.223 95 Y CA 1.220 59.378 58.100 0.097 0.000 1.284 95 Y CB -1.981 36.535 38.460 0.093 0.000 1.367 95 Y HN 0.933 nan 8.280 nan 0.000 0.566 96 G N -1.916 106.970 108.800 0.143 0.000 2.175 96 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.244 96 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.244 96 G C 0.207 175.145 174.900 0.064 0.000 0.982 96 G CA 0.158 45.315 45.100 0.096 0.000 0.641 96 G HN 0.274 nan 8.290 nan 0.000 0.527 97 K N 0.396 120.843 120.400 0.079 0.000 2.400 97 K HA 0.646 4.964 4.320 -0.004 0.000 0.246 97 K C -1.268 175.278 176.600 -0.089 0.000 0.995 97 K CA -0.790 55.456 56.287 -0.069 0.000 0.840 97 K CB 1.685 34.062 32.500 -0.206 0.000 1.293 97 K HN 0.084 nan 8.250 nan 0.000 0.445 98 D N 0.461 120.733 120.400 -0.214 0.000 2.228 98 D HA 0.408 5.046 4.640 -0.004 0.000 0.247 98 D C -0.820 175.236 176.300 -0.408 0.000 0.995 98 D CA -0.091 53.855 54.000 -0.091 0.000 0.903 98 D CB 0.825 41.690 40.800 0.109 0.000 1.205 98 D HN 0.232 nan 8.370 nan 0.000 0.459 99 Y N 0.407 120.786 120.300 0.132 0.000 2.373 99 Y HA 0.443 4.992 4.550 -0.003 0.000 0.336 99 Y C 0.081 176.046 175.900 0.108 0.000 0.979 99 Y CA -1.014 57.150 58.100 0.106 0.000 1.080 99 Y CB 1.394 39.917 38.460 0.104 0.000 1.190 99 Y HN 0.217 nan 8.280 nan 0.000 0.446 100 I N 0.270 120.931 120.570 0.152 0.000 2.785 100 I HA 0.950 5.117 4.170 -0.004 0.000 0.302 100 I C -1.492 174.719 176.117 0.156 0.000 1.069 100 I CA -0.817 60.530 61.300 0.079 0.000 1.045 100 I CB 2.652 40.374 38.000 -0.464 0.000 1.236 100 I HN 0.634 nan 8.210 nan 0.000 0.429 101 D N 3.593 124.172 120.400 0.298 0.000 2.639 101 D HA 0.587 5.225 4.640 -0.004 0.000 0.271 101 D C -1.320 175.233 176.300 0.423 0.000 1.254 101 D CA -0.630 53.572 54.000 0.337 0.000 0.810 101 D CB 1.728 42.795 40.800 0.445 0.000 1.351 101 D HN 0.614 nan 8.370 nan 0.000 0.427 102 I N 0.419 121.210 120.570 0.369 0.000 2.493 102 I HA 0.548 4.715 4.170 -0.004 0.000 0.298 102 I C -0.506 175.800 176.117 0.315 0.000 0.998 102 I CA -0.800 60.693 61.300 0.321 0.000 1.137 102 I CB 1.938 40.114 38.000 0.293 0.000 1.310 102 I HN 0.403 nan 8.210 nan 0.000 0.445 103 S N 3.482 119.310 115.700 0.213 0.000 2.521 103 S HA 0.432 4.900 4.470 -0.004 0.000 0.295 103 S C -0.167 174.493 174.600 0.101 0.000 1.098 103 S CA -0.659 57.641 58.200 0.167 0.000 0.999 103 S CB 1.066 64.269 63.200 0.005 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.475 122.220 118.700 0.075 0.000 2.214 104 N HA 0.301 5.039 4.740 -0.004 0.000 0.214 104 N C 1.028 176.385 175.510 -0.255 0.000 1.132 104 N CA 0.032 53.042 53.050 -0.067 0.000 0.856 104 N CB 0.180 38.622 38.487 -0.075 0.000 1.020 104 N HN 0.575 nan 8.380 nan 0.000 0.509 105 I N 0.623 121.114 120.570 -0.132 0.000 2.454 105 I HA -0.184 3.984 4.170 -0.004 0.000 0.254 105 I C 1.268 177.287 176.117 -0.164 0.000 1.156 105 I CA 1.129 62.348 61.300 -0.134 0.000 1.433 105 I CB 0.117 38.062 38.000 -0.091 0.000 1.082 105 I HN 0.050 nan 8.210 nan 0.000 0.432 106 K N 1.432 121.728 120.400 -0.172 0.000 2.576 106 K HA 0.347 4.665 4.320 -0.004 0.000 0.209 106 K C 0.472 176.998 176.600 -0.123 0.000 1.049 106 K CA 0.311 56.502 56.287 -0.160 0.000 1.140 106 K CB 0.301 32.678 32.500 -0.206 0.000 0.871 106 K HN 0.346 nan 8.250 nan 0.000 0.479 107 G N 1.527 110.233 108.800 -0.157 0.000 2.725 107 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.220 107 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.220 107 G C -1.144 173.858 174.900 0.170 0.000 1.357 107 G CA -0.681 44.407 45.100 -0.019 0.000 0.866 107 G HN 0.225 nan 8.290 nan 0.000 0.548 108 F N 1.634 121.699 119.950 0.192 0.000 2.561 108 F HA 0.649 5.174 4.527 -0.004 0.000 0.313 108 F C 0.701 176.612 175.800 0.185 0.000 1.126 108 F CA -0.191 57.947 58.000 0.230 0.000 0.918 108 F CB 1.763 40.988 39.000 0.375 0.000 1.199 108 F HN 0.701 nan 8.300 nan 0.000 0.444 109 N N 3.031 121.627 118.700 -0.173 0.000 2.594 109 N HA 0.180 4.918 4.740 -0.004 0.000 0.237 109 N C -1.137 174.235 175.510 -0.230 0.000 1.057 109 N CA 0.393 53.397 53.050 -0.077 0.000 0.883 109 N CB 0.802 39.282 38.487 -0.011 0.000 1.538 109 N HN 0.235 nan 8.380 nan 0.000 0.451 110 V N 2.846 122.455 119.914 -0.509 0.000 2.709 110 V HA 0.521 4.639 4.120 -0.004 0.000 0.308 110 V C -2.529 173.344 176.094 -0.367 0.000 1.062 110 V CA -1.709 60.462 62.300 -0.215 0.000 0.901 110 V CB 2.665 34.467 31.823 -0.035 0.000 1.003 110 V HN 0.109 nan 8.190 nan 0.000 0.425 111 P HA 0.376 nan 4.420 nan 0.000 0.272 111 P C -1.069 176.383 177.300 0.253 0.000 1.223 111 P CA -0.265 63.011 63.100 0.293 0.000 0.784 111 P CB 0.872 32.820 31.700 0.412 0.000 0.923 112 M N -0.541 119.211 119.600 0.253 0.000 2.465 112 M HA 0.535 5.013 4.480 -0.004 0.000 0.284 112 M C -1.425 174.980 176.300 0.175 0.000 1.212 112 M CA -0.770 54.652 55.300 0.204 0.000 0.910 112 M CB 2.923 35.643 32.600 0.200 0.000 1.725 112 M HN 0.076 nan 8.290 nan 0.000 0.477 113 D N 1.878 122.350 120.400 0.120 0.000 2.362 113 D HA 0.502 5.140 4.640 -0.004 0.000 0.247 113 D C -2.043 174.375 176.300 0.196 0.000 1.050 113 D CA -0.195 53.890 54.000 0.141 0.000 0.839 113 D CB 2.168 43.026 40.800 0.095 0.000 1.283 113 D HN 0.596 nan 8.370 nan 0.000 0.477 114 F N 2.855 122.833 119.950 0.048 0.000 2.500 114 F HA 0.414 4.938 4.527 -0.004 0.000 0.349 114 F C -1.368 174.474 175.800 0.070 0.000 1.127 114 F CA -1.006 57.026 58.000 0.053 0.000 0.998 114 F CB 1.015 40.066 39.000 0.085 0.000 1.237 114 F HN 0.086 nan 8.300 nan 0.000 0.439 115 S N 6.984 122.818 115.700 0.223 0.000 2.570 115 S HA 0.632 5.100 4.470 -0.004 0.000 0.286 115 S C -2.834 171.806 174.600 0.067 0.000 1.099 115 S CA -1.304 56.928 58.200 0.052 0.000 0.913 115 S CB 2.855 66.077 63.200 0.036 0.000 1.085 115 S HN 0.410 nan 8.310 nan 0.000 0.480 116 P HA 0.167 nan 4.420 nan 0.000 0.272 116 P C 0.304 177.475 177.300 -0.215 0.000 1.223 116 P CA -0.179 62.770 63.100 -0.252 0.000 0.784 116 P CB 0.458 31.993 31.700 -0.274 0.000 0.923 117 T N -2.809 111.565 114.554 -0.300 0.000 3.054 117 T HA 0.143 4.491 4.350 -0.004 0.000 0.255 117 T C 0.743 175.319 174.700 -0.208 0.000 1.035 117 T CA 0.057 62.033 62.100 -0.206 0.000 0.941 117 T CB -0.615 68.142 68.868 -0.185 0.000 1.026 117 T HN 0.559 nan 8.240 nan 0.000 0.533 118 T N -0.825 113.570 114.554 -0.264 0.000 2.910 118 T HA 0.636 4.984 4.350 -0.004 0.000 0.287 118 T C -0.177 174.412 174.700 -0.184 0.000 1.050 118 T CA -1.200 60.770 62.100 -0.217 0.000 1.011 118 T CB 1.802 70.519 68.868 -0.253 0.000 1.195 118 T HN 0.102 nan 8.240 nan 0.000 0.540 119 R N -0.529 119.886 120.500 -0.142 0.000 2.615 119 R HA 0.485 4.823 4.340 -0.004 0.000 0.270 119 R C 1.233 177.466 176.300 -0.112 0.000 1.081 119 R CA 0.790 56.823 56.100 -0.111 0.000 1.154 119 R CB 0.401 30.650 30.300 -0.086 0.000 1.063 119 R HN 1.187 nan 8.270 nan 0.000 0.519 120 G N -0.236 108.511 108.800 -0.088 0.000 2.184 120 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.206 120 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.206 120 G C -0.199 174.657 174.900 -0.073 0.000 0.995 120 G CA -0.268 44.786 45.100 -0.076 0.000 0.651 120 G HN 0.847 nan 8.290 nan 0.000 0.511 121 c N -1.292 117.262 118.600 -0.077 0.000 3.275 121 c HA 0.880 5.448 4.570 -0.004 0.000 0.340 121 c C 0.044 174.098 174.090 -0.061 0.000 1.366 121 c CA -0.727 55.563 56.329 -0.065 0.000 1.227 121 c CB 1.043 43.511 42.510 -0.071 0.000 1.512 121 c HN 1.148 nan 8.230 nan 0.000 0.461 122 R N 1.509 121.980 120.500 -0.048 0.000 2.607 122 R HA 0.778 5.116 4.340 -0.004 0.000 0.261 122 R C 0.269 176.541 176.300 -0.048 0.000 1.051 122 R CA 0.229 56.305 56.100 -0.040 0.000 1.110 122 R CB 0.625 30.911 30.300 -0.024 0.000 1.158 122 R HN 1.253 nan 8.270 nan 0.000 0.543 123 G N -0.084 108.696 108.800 -0.034 0.000 2.535 123 G HA2 0.484 4.442 3.960 -0.004 0.000 0.303 123 G HA3 0.484 4.442 3.960 -0.004 0.000 0.303 123 G C -0.554 174.344 174.900 -0.002 0.000 1.237 123 G CA -0.583 44.497 45.100 -0.033 0.000 0.986 123 G HN 0.618 nan 8.290 nan 0.000 0.494 124 V N -2.456 117.475 119.914 0.028 0.000 2.914 124 V HA 0.922 5.040 4.120 -0.004 0.000 0.314 124 V C -0.469 175.704 176.094 0.132 0.000 1.084 124 V CA -1.317 61.029 62.300 0.077 0.000 0.963 124 V CB 1.930 33.810 31.823 0.095 0.000 1.025 124 V HN 0.963 nan 8.190 nan 0.000 0.432 125 R N 1.434 122.011 120.500 0.128 0.000 2.626 125 R HA 0.732 5.070 4.340 -0.004 0.000 0.274 125 R C -1.965 174.430 176.300 0.159 0.000 1.031 125 R CA -0.352 55.835 56.100 0.146 0.000 0.898 125 R CB 2.013 32.380 30.300 0.111 0.000 1.222 125 R HN 1.072 nan 8.270 nan 0.000 0.455 126 c N 3.996 122.721 118.600 0.208 0.000 2.801 126 c HA 0.730 5.298 4.570 -0.004 0.000 0.296 126 c C 0.196 174.477 174.090 0.317 0.000 1.054 126 c CA 0.054 56.533 56.329 0.250 0.000 1.442 126 c CB 0.225 42.932 42.510 0.327 0.000 1.860 126 c HN 0.873 nan 8.230 nan 0.000 0.459 127 A N 3.487 126.441 122.820 0.222 0.000 2.545 127 A HA 0.725 5.043 4.320 -0.004 0.000 0.263 127 A C 1.009 178.696 177.584 0.172 0.000 1.202 127 A CA 0.636 52.811 52.037 0.230 0.000 0.959 127 A CB -0.120 18.978 19.000 0.164 0.000 1.124 127 A HN 1.282 nan 8.150 nan 0.000 0.543 128 A N 0.064 122.937 122.820 0.089 0.000 2.386 128 A HA 0.398 4.716 4.320 -0.004 0.000 0.246 128 A C 0.139 177.704 177.584 -0.031 0.000 1.089 128 A CA 0.121 52.159 52.037 0.002 0.000 0.790 128 A CB 0.051 19.002 19.000 -0.081 0.000 1.042 128 A HN 0.174 nan 8.150 nan 0.000 0.497 129 D N 1.016 121.401 120.400 -0.025 0.000 2.688 129 D HA 0.213 4.850 4.640 -0.004 0.000 0.228 129 D C 0.937 177.184 176.300 -0.088 0.000 1.116 129 D CA 0.053 54.055 54.000 0.003 0.000 1.023 129 D CB -0.658 40.172 40.800 0.050 0.000 1.100 129 D HN 0.419 nan 8.370 nan 0.000 0.487 130 I N 0.557 120.907 120.570 -0.367 0.000 2.286 130 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 130 I C 2.111 178.199 176.117 -0.049 0.000 1.115 130 I CA 0.496 61.564 61.300 -0.387 0.000 1.392 130 I CB 0.184 37.543 38.000 -1.069 0.000 1.065 130 I HN 0.190 nan 8.210 nan 0.000 0.418 131 V N 0.840 120.790 119.914 0.061 0.000 2.307 131 V HA -0.205 3.913 4.120 -0.004 0.000 0.245 131 V C 2.595 178.738 176.094 0.081 0.000 1.045 131 V CA 2.147 64.541 62.300 0.156 0.000 1.024 131 V CB -1.418 30.545 31.823 0.234 0.000 0.651 131 V HN 0.559 nan 8.190 nan 0.000 0.449 132 G N -0.900 107.945 108.800 0.074 0.000 2.422 132 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.218 132 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.218 132 G C 1.410 176.328 174.900 0.031 0.000 1.146 132 G CA 0.489 45.618 45.100 0.049 0.000 0.769 132 G HN 0.496 nan 8.290 nan 0.000 0.547 133 Q N -0.639 119.194 119.800 0.055 0.000 2.319 133 Q HA 0.106 4.444 4.340 -0.004 0.000 0.202 133 Q C 0.949 176.912 176.000 -0.062 0.000 0.896 133 Q CA -0.365 55.480 55.803 0.071 0.000 0.942 133 Q CB -0.276 28.571 28.738 0.182 0.000 1.083 133 Q HN 0.385 nan 8.270 nan 0.000 0.510 134 c N 3.811 122.335 118.600 -0.126 0.000 2.538 134 c HA 0.070 4.638 4.570 -0.004 0.000 0.408 134 c C -1.893 171.899 174.090 -0.496 0.000 1.421 134 c CA -1.110 54.961 56.329 -0.430 0.000 1.642 134 c CB -0.156 42.257 42.510 -0.161 0.000 2.553 134 c HN 0.193 nan 8.230 nan 0.000 0.604 135 P HA 0.106 nan 4.420 nan 0.000 0.265 135 P C 0.329 177.519 177.300 -0.183 0.000 1.187 135 P CA 0.687 63.567 63.100 -0.367 0.000 0.766 135 P CB 0.464 31.996 31.700 -0.279 0.000 0.820 136 A N 4.527 127.289 122.820 -0.096 0.000 1.917 136 A HA -0.268 4.050 4.320 -0.004 0.000 0.219 136 A C 1.782 179.343 177.584 -0.039 0.000 1.182 136 A CA 1.749 53.753 52.037 -0.054 0.000 0.633 136 A CB -0.957 18.029 19.000 -0.023 0.000 0.819 136 A HN 0.552 nan 8.150 nan 0.000 0.448 137 K N -0.733 119.672 120.400 0.008 0.000 2.365 137 K HA 0.127 4.445 4.320 -0.004 0.000 0.199 137 K C 1.253 177.780 176.600 -0.121 0.000 1.045 137 K CA 0.682 56.978 56.287 0.016 0.000 0.962 137 K CB -0.148 32.484 32.500 0.219 0.000 0.759 137 K HN 0.497 nan 8.250 nan 0.000 0.469 138 L N 0.507 121.639 121.223 -0.152 0.000 2.585 138 L HA 0.074 4.412 4.340 -0.004 0.000 0.226 138 L C 0.127 176.935 176.870 -0.104 0.000 1.113 138 L CA -0.006 54.725 54.840 -0.181 0.000 0.876 138 L CB 0.079 42.036 42.059 -0.170 0.000 1.072 138 L HN -0.027 nan 8.230 nan 0.000 0.468 139 K N 1.805 122.150 120.400 -0.091 0.000 2.451 139 K HA 0.254 4.572 4.320 -0.004 0.000 0.280 139 K C 0.237 176.809 176.600 -0.047 0.000 1.020 139 K CA -0.255 56.001 56.287 -0.052 0.000 1.008 139 K CB 0.885 33.355 32.500 -0.049 0.000 0.917 139 K HN 0.037 nan 8.250 nan 0.000 0.478 140 A N 5.423 128.232 122.820 -0.019 0.000 2.309 140 A HA 0.265 4.583 4.320 -0.004 0.000 0.290 140 A C -1.762 175.806 177.584 -0.026 0.000 1.206 140 A CA -1.504 50.517 52.037 -0.027 0.000 0.850 140 A CB 0.398 19.394 19.000 -0.007 0.000 1.118 140 A HN 0.525 nan 8.150 nan 0.000 0.523 141 P HA -0.112 nan 4.420 nan 0.000 0.219 141 P C 1.507 178.791 177.300 -0.028 0.000 1.146 141 P CA 1.712 64.793 63.100 -0.031 0.000 0.808 141 P CB 0.310 31.989 31.700 -0.036 0.000 0.779 142 G N -1.585 107.198 108.800 -0.028 0.000 2.744 142 G HA2 0.353 4.311 3.960 -0.004 0.000 0.211 142 G HA3 0.353 4.311 3.960 -0.004 0.000 0.211 142 G C 0.534 175.421 174.900 -0.022 0.000 1.143 142 G CA 0.442 45.525 45.100 -0.028 0.000 0.788 142 G HN 0.581 nan 8.290 nan 0.000 0.534 143 G N -2.142 106.651 108.800 -0.012 0.000 2.697 143 G HA2 0.545 4.503 3.960 -0.004 0.000 0.684 143 G HA3 0.545 4.503 3.960 -0.004 0.000 0.684 143 G C 0.176 175.094 174.900 0.030 0.000 1.274 143 G CA -0.026 45.074 45.100 -0.000 0.000 0.806 143 G HN 2.026 nan 8.290 nan 0.000 0.644 144 G N -1.283 107.556 108.800 0.066 0.000 2.631 144 G HA2 0.304 4.262 3.960 -0.004 0.000 0.504 144 G HA3 0.304 4.262 3.960 -0.004 0.000 0.504 144 G C 0.155 175.146 174.900 0.151 0.000 1.306 144 G CA 0.457 45.638 45.100 0.136 0.000 0.897 144 G HN 2.468 nan 8.290 nan 0.000 0.520 145 c N 1.705 120.454 118.600 0.247 0.000 2.321 145 c HA 0.640 5.208 4.570 -0.004 0.000 0.323 145 c C 0.299 174.575 174.090 0.309 0.000 1.191 145 c CA -1.323 55.157 56.329 0.250 0.000 1.455 145 c CB -0.840 41.853 42.510 0.304 0.000 2.083 145 c HN 0.692 nan 8.230 nan 0.000 0.442 146 N N 3.767 122.563 118.700 0.160 0.000 2.479 146 N HA 0.134 4.872 4.740 -0.004 0.000 0.257 146 N C -0.040 175.574 175.510 0.174 0.000 1.232 146 N CA 0.349 53.456 53.050 0.095 0.000 0.920 146 N CB 0.890 39.351 38.487 -0.042 0.000 1.105 146 N HN 0.784 nan 8.380 nan 0.000 0.444 147 D N -0.430 119.986 120.400 0.026 0.000 2.357 147 D HA 0.076 4.713 4.640 -0.004 0.000 0.242 147 D C 0.537 176.781 176.300 -0.094 0.000 1.153 147 D CA -0.473 53.493 54.000 -0.058 0.000 0.918 147 D CB 0.878 41.577 40.800 -0.169 0.000 1.181 147 D HN 0.412 nan 8.370 nan 0.000 0.435 148 A N 1.338 124.073 122.820 -0.141 0.000 2.015 148 A HA -0.125 4.193 4.320 -0.004 0.000 0.219 148 A C 2.372 179.881 177.584 -0.124 0.000 1.163 148 A CA 1.176 53.003 52.037 -0.351 0.000 0.646 148 A CB -0.979 17.504 19.000 -0.861 0.000 0.806 148 A HN 0.783 nan 8.150 nan 0.000 0.448 149 c N -0.964 117.650 118.600 0.024 0.000 2.436 149 c HA -0.106 4.462 4.570 -0.004 0.000 0.277 149 c C 2.856 176.976 174.090 0.050 0.000 1.241 149 c CA 2.086 58.498 56.329 0.139 0.000 1.721 149 c CB -1.459 41.124 42.510 0.121 0.000 2.043 149 c HN 0.581 nan 8.230 nan 0.000 0.472 150 T N 0.646 115.182 114.554 -0.030 0.000 2.665 150 T HA -0.176 4.172 4.350 -0.004 0.000 0.268 150 T C 1.746 176.367 174.700 -0.131 0.000 1.035 150 T CA 2.181 64.239 62.100 -0.070 0.000 1.151 150 T CB -0.341 68.476 68.868 -0.085 0.000 0.862 150 T HN 0.487 nan 8.240 nan 0.000 0.438 151 V N -0.262 119.507 119.914 -0.242 0.000 2.346 151 V HA 0.010 4.128 4.120 -0.004 0.000 0.244 151 V C 1.793 177.570 176.094 -0.528 0.000 1.037 151 V CA 1.543 63.533 62.300 -0.516 0.000 1.029 151 V CB -0.452 30.839 31.823 -0.887 0.000 0.663 151 V HN 0.418 nan 8.190 nan 0.000 0.454 152 F N -1.494 118.463 119.950 0.013 0.000 2.727 152 F HA 0.323 4.848 4.527 -0.004 0.000 0.302 152 F C 1.055 176.939 175.800 0.141 0.000 1.107 152 F CA -0.461 57.608 58.000 0.115 0.000 1.277 152 F CB 0.124 39.286 39.000 0.269 0.000 1.079 152 F HN -0.021 nan 8.300 nan 0.000 0.594 153 Q N 1.559 121.522 119.800 0.272 0.000 2.463 153 Q HA -0.177 4.160 4.340 -0.004 0.000 0.299 153 Q C 0.137 176.242 176.000 0.176 0.000 1.353 153 Q CA 1.157 57.065 55.803 0.175 0.000 0.828 153 Q CB -2.415 26.383 28.738 0.100 0.000 1.157 153 Q HN 0.517 nan 8.270 nan 0.000 0.436 154 T N -5.083 109.603 114.554 0.220 0.000 2.945 154 T HA 0.510 4.857 4.350 -0.004 0.000 0.286 154 T C 1.070 175.802 174.700 0.052 0.000 1.025 154 T CA -0.039 62.115 62.100 0.090 0.000 1.039 154 T CB 2.126 70.973 68.868 -0.034 0.000 1.068 154 T HN 0.049 nan 8.240 nan 0.000 0.497 155 S N -0.032 115.672 115.700 0.005 0.000 2.383 155 S HA -0.159 4.309 4.470 -0.004 0.000 0.229 155 S C 1.836 176.431 174.600 -0.008 0.000 1.030 155 S CA 1.822 60.026 58.200 0.007 0.000 1.002 155 S CB -0.638 62.559 63.200 -0.006 0.000 0.829 155 S HN 0.866 nan 8.310 nan 0.000 0.467 156 E N -0.168 119.974 120.200 -0.098 0.000 2.072 156 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 156 E C 1.572 178.151 176.600 -0.036 0.000 0.985 156 E CA 1.519 57.838 56.400 -0.135 0.000 0.801 156 E CB -0.375 29.142 29.700 -0.305 0.000 0.750 156 E HN 0.680 nan 8.360 nan 0.000 0.452 157 Y N -0.942 119.414 120.300 0.094 0.000 2.286 157 Y HA -0.025 4.523 4.550 -0.003 0.000 0.293 157 Y C 2.389 178.358 175.900 0.116 0.000 1.124 157 Y CA 0.565 58.741 58.100 0.125 0.000 1.178 157 Y CB -0.486 38.074 38.460 0.166 0.000 1.010 157 Y HN 0.186 nan 8.280 nan 0.000 0.536 158 c N -2.477 116.260 118.600 0.230 0.000 2.673 158 c HA 0.194 4.762 4.570 -0.004 0.000 0.264 158 c C 1.561 175.717 174.090 0.110 0.000 1.304 158 c CA -0.366 56.052 56.329 0.148 0.000 1.727 158 c CB -1.384 41.193 42.510 0.111 0.000 1.932 158 c HN 0.715 nan 8.230 nan 0.000 0.563 159 c N 1.819 120.488 118.600 0.116 0.000 4.365 159 c HA -0.208 4.360 4.570 -0.004 0.000 0.299 159 c C 1.787 175.913 174.090 0.060 0.000 1.409 159 c CA 0.980 57.368 56.329 0.099 0.000 2.007 159 c CB -2.786 39.800 42.510 0.127 0.000 1.264 159 c HN 0.769 nan 8.230 nan 0.000 0.777 160 T N 0.319 114.902 114.554 0.049 0.000 2.720 160 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 160 T C 1.658 176.372 174.700 0.025 0.000 1.037 160 T CA 2.486 64.606 62.100 0.033 0.000 1.144 160 T CB -0.223 68.663 68.868 0.030 0.000 0.864 160 T HN 0.995 nan 8.240 nan 0.000 0.444 161 T N -1.363 113.206 114.554 0.025 0.000 3.129 161 T HA 0.403 4.751 4.350 -0.004 0.000 0.251 161 T C 1.733 176.447 174.700 0.022 0.000 1.117 161 T CA 0.734 62.846 62.100 0.019 0.000 1.034 161 T CB -0.129 68.748 68.868 0.015 0.000 0.968 161 T HN 0.542 nan 8.240 nan 0.000 0.526 162 G N 1.778 110.596 108.800 0.030 0.000 2.162 162 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.260 162 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.260 162 G C -0.013 174.913 174.900 0.043 0.000 0.976 162 G CA 0.422 45.541 45.100 0.032 0.000 0.655 162 G HN 0.907 nan 8.290 nan 0.000 0.533 163 K N -0.041 120.387 120.400 0.047 0.000 2.579 163 K HA 0.592 4.910 4.320 -0.004 0.000 0.225 163 K C 0.076 176.712 176.600 0.060 0.000 0.992 163 K CA -0.284 56.032 56.287 0.048 0.000 1.018 163 K CB 0.340 32.856 32.500 0.027 0.000 1.249 163 K HN 0.815 nan 8.250 nan 0.000 0.489 164 c N -0.065 118.596 118.600 0.101 0.000 3.239 164 c HA 0.923 5.491 4.570 -0.004 0.000 0.317 164 c C 0.274 174.452 174.090 0.148 0.000 1.310 164 c CA -0.676 55.718 56.329 0.108 0.000 1.371 164 c CB 0.864 43.466 42.510 0.153 0.000 1.714 164 c HN 0.815 nan 8.230 nan 0.000 0.473 165 G N 0.454 109.276 108.800 0.036 0.000 2.667 165 G HA2 0.866 4.823 3.960 -0.004 0.000 0.310 165 G HA3 0.866 4.823 3.960 -0.004 0.000 0.310 165 G C -2.948 171.695 174.900 -0.428 0.000 1.259 165 G CA -1.386 43.686 45.100 -0.046 0.000 1.019 165 G HN 0.795 nan 8.290 nan 0.000 0.496 166 P HA 0.255 nan 4.420 nan 0.000 0.270 166 P C -0.041 177.088 177.300 -0.285 0.000 1.223 166 P CA 0.083 62.748 63.100 -0.725 0.000 0.785 166 P CB 1.087 32.587 31.700 -0.333 0.000 0.923 167 T N -3.638 110.824 114.554 -0.153 0.000 2.864 167 T HA 0.270 4.618 4.350 -0.004 0.000 0.289 167 T C 0.999 175.705 174.700 0.010 0.000 1.082 167 T CA -0.666 61.437 62.100 0.004 0.000 1.009 167 T CB 1.565 70.575 68.868 0.237 0.000 1.234 167 T HN 0.395 nan 8.240 nan 0.000 0.526 168 E N -0.545 119.615 120.200 -0.067 0.000 2.118 168 E HA -0.173 4.175 4.350 -0.004 0.000 0.195 168 E C 1.110 177.681 176.600 -0.048 0.000 0.992 168 E CA 1.532 57.852 56.400 -0.134 0.000 0.804 168 E CB -0.219 29.299 29.700 -0.304 0.000 0.741 168 E HN 0.705 nan 8.360 nan 0.000 0.458 169 Y N 0.445 120.820 120.300 0.124 0.000 2.184 169 Y HA -0.172 4.376 4.550 -0.004 0.000 0.290 169 Y C 2.903 179.012 175.900 0.349 0.000 1.129 169 Y CA 1.301 59.510 58.100 0.181 0.000 1.144 169 Y CB -0.883 37.621 38.460 0.074 0.000 0.995 169 Y HN 0.156 nan 8.280 nan 0.000 0.513 170 S N 0.396 116.346 115.700 0.416 0.000 2.382 170 S HA -0.206 4.262 4.470 -0.004 0.000 0.228 170 S C 1.990 176.795 174.600 0.342 0.000 1.027 170 S CA 1.122 59.563 58.200 0.402 0.000 0.991 170 S CB -0.471 62.865 63.200 0.226 0.000 0.823 170 S HN 0.421 nan 8.310 nan 0.000 0.469 171 R N -0.218 120.411 120.500 0.216 0.000 2.120 171 R HA 0.030 4.368 4.340 -0.004 0.000 0.234 171 R C 2.109 178.495 176.300 0.143 0.000 1.123 171 R CA 1.392 57.578 56.100 0.144 0.000 0.975 171 R CB -0.558 29.789 30.300 0.078 0.000 0.866 171 R HN 0.590 nan 8.270 nan 0.000 0.446 172 F N 0.869 120.856 119.950 0.061 0.000 2.069 172 F HA -0.208 4.317 4.527 -0.003 0.000 0.298 172 F C 1.635 177.392 175.800 -0.072 0.000 1.113 172 F CA 1.435 59.403 58.000 -0.054 0.000 1.214 172 F CB -0.465 38.450 39.000 -0.142 0.000 0.978 172 F HN -0.169 nan 8.300 nan 0.000 0.474 173 F N 0.738 120.551 119.950 -0.228 0.000 2.171 173 F HA -0.139 4.386 4.527 -0.004 0.000 0.300 173 F C 2.407 178.077 175.800 -0.216 0.000 1.090 173 F CA 1.794 59.606 58.000 -0.314 0.000 1.293 173 F CB -0.805 38.206 39.000 0.018 0.000 1.013 173 F HN -0.054 nan 8.300 nan 0.000 0.486 174 K N 0.645 121.104 120.400 0.098 0.000 2.155 174 K HA -0.116 4.202 4.320 -0.004 0.000 0.203 174 K C 2.164 178.750 176.600 -0.024 0.000 1.052 174 K CA 1.023 57.347 56.287 0.062 0.000 0.948 174 K CB -0.238 32.327 32.500 0.108 0.000 0.728 174 K HN 0.084 nan 8.250 nan 0.000 0.448 175 R N -0.192 120.261 120.500 -0.078 0.000 2.066 175 R HA -0.041 4.297 4.340 -0.004 0.000 0.232 175 R C 1.851 178.064 176.300 -0.144 0.000 1.131 175 R CA 1.240 57.285 56.100 -0.092 0.000 0.955 175 R CB -0.195 30.057 30.300 -0.080 0.000 0.851 175 R HN 0.152 nan 8.270 nan 0.000 0.432 176 L N -0.113 120.937 121.223 -0.288 0.000 2.109 176 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 176 L C 0.586 177.365 176.870 -0.151 0.000 1.086 176 L CA 0.966 55.636 54.840 -0.282 0.000 0.760 176 L CB -0.147 41.591 42.059 -0.535 0.000 0.910 176 L HN 0.337 nan 8.230 nan 0.000 0.437 177 c N 0.031 118.570 118.600 -0.101 0.000 3.164 177 c HA 0.262 4.830 4.570 -0.004 0.000 0.250 177 c C -1.070 173.030 174.090 0.016 0.000 1.151 177 c CA -0.802 55.524 56.329 -0.005 0.000 1.449 177 c CB 0.828 43.375 42.510 0.062 0.000 1.825 177 c HN 0.137 nan 8.230 nan 0.000 0.478 178 P HA -0.091 nan 4.420 nan 0.000 0.219 178 P C 0.652 177.947 177.300 -0.009 0.000 1.146 178 P CA 1.562 64.661 63.100 -0.002 0.000 0.808 178 P CB 0.211 31.907 31.700 -0.006 0.000 0.779 179 D N -1.301 119.106 120.400 0.011 0.000 2.358 179 D HA 0.275 4.913 4.640 -0.004 0.000 0.224 179 D C 0.447 176.763 176.300 0.026 0.000 1.123 179 D CA 0.151 54.155 54.000 0.006 0.000 0.833 179 D CB 0.017 40.834 40.800 0.029 0.000 0.946 179 D HN 0.080 nan 8.370 nan 0.000 0.505 180 A N -0.100 122.744 122.820 0.040 0.000 2.401 180 A HA 0.572 4.890 4.320 -0.004 0.000 0.310 180 A C -0.641 176.975 177.584 0.054 0.000 1.075 180 A CA -0.655 51.446 52.037 0.107 0.000 0.746 180 A CB 0.916 20.028 19.000 0.187 0.000 1.277 180 A HN -0.045 nan 8.150 nan 0.000 0.425 181 F N 1.588 121.564 119.950 0.045 0.000 2.578 181 F HA 0.153 4.677 4.527 -0.004 0.000 0.376 181 F C 1.818 177.633 175.800 0.024 0.000 1.085 181 F CA 1.417 59.421 58.000 0.007 0.000 1.260 181 F CB 1.021 39.999 39.000 -0.036 0.000 1.095 181 F HN 0.638 nan 8.300 nan 0.000 0.573 182 S N 2.670 118.500 115.700 0.216 0.000 2.505 182 S HA 0.196 4.663 4.470 -0.004 0.000 0.216 182 S C -0.428 174.366 174.600 0.323 0.000 1.018 182 S CA 0.030 58.375 58.200 0.242 0.000 0.911 182 S CB -0.162 63.228 63.200 0.317 0.000 0.818 182 S HN 0.633 nan 8.310 nan 0.000 0.497 183 Y N -2.955 117.430 120.300 0.142 0.000 2.713 183 Y HA 0.671 5.219 4.550 -0.004 0.000 0.335 183 Y C 0.485 176.475 175.900 0.149 0.000 1.222 183 Y CA -1.515 56.660 58.100 0.125 0.000 1.061 183 Y CB 0.597 39.145 38.460 0.146 0.000 1.314 183 Y HN -0.263 nan 8.280 nan 0.000 0.453 184 V N 1.237 121.179 119.914 0.046 0.000 2.407 184 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 184 V C 1.511 177.494 176.094 -0.186 0.000 1.055 184 V CA 2.210 64.473 62.300 -0.062 0.000 1.049 184 V CB -0.516 31.317 31.823 0.017 0.000 0.662 184 V HN 0.758 nan 8.190 nan 0.000 0.455 185 L N 0.014 120.999 121.223 -0.396 0.000 2.848 185 L HA 0.258 4.596 4.340 -0.004 0.000 0.240 185 L C 0.399 176.885 176.870 -0.640 0.000 1.232 185 L CA -0.333 54.313 54.840 -0.324 0.000 1.031 185 L CB -0.183 41.871 42.059 -0.008 0.000 1.338 185 L HN 0.246 nan 8.230 nan 0.000 0.509 186 D N 2.057 121.875 120.400 -0.970 0.000 2.419 186 D HA -0.074 4.564 4.640 -0.004 0.000 0.236 186 D C 0.392 176.564 176.300 -0.213 0.000 1.165 186 D CA 0.178 53.822 54.000 -0.593 0.000 0.882 186 D CB 0.843 41.433 40.800 -0.349 0.000 1.201 186 D HN -0.024 nan 8.370 nan 0.000 0.443 187 K N 3.426 123.752 120.400 -0.123 0.000 2.466 187 K HA 0.051 4.369 4.320 -0.004 0.000 0.278 187 K C -2.226 174.231 176.600 -0.237 0.000 1.048 187 K CA -0.923 55.301 56.287 -0.104 0.000 1.088 187 K CB 0.237 32.703 32.500 -0.055 0.000 0.884 187 K HN 0.198 nan 8.250 nan 0.000 0.478 188 P HA -0.006 nan 4.420 nan 0.000 0.269 188 P C -0.410 176.692 177.300 -0.330 0.000 1.209 188 P CA -0.074 62.857 63.100 -0.282 0.000 0.776 188 P CB 0.821 32.572 31.700 0.085 0.000 0.876 189 T N -2.662 111.570 114.554 -0.536 0.000 3.296 189 T HA 0.153 4.500 4.350 -0.004 0.000 0.285 189 T C 0.246 174.946 174.700 -0.001 0.000 1.014 189 T CA -0.372 61.580 62.100 -0.246 0.000 0.920 189 T CB -0.918 67.776 68.868 -0.291 0.000 1.143 189 T HN 0.161 nan 8.240 nan 0.000 0.522 190 T N 2.537 117.174 114.554 0.139 0.000 2.870 190 T HA 0.420 4.768 4.350 -0.004 0.000 0.300 190 T C 0.146 174.943 174.700 0.160 0.000 0.989 190 T CA -0.258 61.986 62.100 0.240 0.000 1.139 190 T CB 1.152 70.208 68.868 0.314 0.000 0.920 190 T HN 0.178 nan 8.240 nan 0.000 0.537 191 V N 3.995 123.985 119.914 0.126 0.000 2.427 191 V HA 0.304 4.422 4.120 -0.004 0.000 0.286 191 V C 0.595 176.714 176.094 0.042 0.000 1.034 191 V CA -0.768 61.568 62.300 0.060 0.000 0.893 191 V CB 1.747 33.567 31.823 -0.005 0.000 0.982 191 V HN 0.956 nan 8.190 nan 0.000 0.452 192 T N 4.322 118.872 114.554 -0.007 0.000 2.749 192 T HA 0.358 4.706 4.350 -0.004 0.000 0.295 192 T C -0.144 174.452 174.700 -0.173 0.000 0.936 192 T CA -0.148 61.836 62.100 -0.194 0.000 1.060 192 T CB 0.316 69.117 68.868 -0.112 0.000 0.904 192 T HN 0.734 nan 8.240 nan 0.000 0.500 193 c N 5.120 123.589 118.600 -0.219 0.000 2.562 193 c HA 0.581 5.149 4.570 -0.004 0.000 0.332 193 c C -2.195 171.810 174.090 -0.141 0.000 1.201 193 c CA -1.914 54.338 56.329 -0.129 0.000 1.803 193 c CB 1.297 43.783 42.510 -0.041 0.000 2.328 193 c HN 0.592 nan 8.230 nan 0.000 0.500 194 P HA 0.127 nan 4.420 nan 0.000 0.265 194 P C 0.091 177.348 177.300 -0.072 0.000 1.187 194 P CA 0.672 63.719 63.100 -0.089 0.000 0.766 194 P CB 0.247 31.893 31.700 -0.089 0.000 0.820 195 G N 1.597 110.370 108.800 -0.045 0.000 2.414 195 G HA2 0.180 4.138 3.960 -0.004 0.000 0.236 195 G HA3 0.180 4.138 3.960 -0.004 0.000 0.236 195 G C 0.164 175.053 174.900 -0.018 0.000 1.293 195 G CA 0.007 45.100 45.100 -0.011 0.000 0.869 195 G HN 0.564 nan 8.290 nan 0.000 0.556 196 S N -0.188 115.517 115.700 0.009 0.000 3.672 196 S HA -0.192 4.276 4.470 -0.004 0.000 0.319 196 S C 1.016 175.561 174.600 -0.091 0.000 1.151 196 S CA 0.715 58.908 58.200 -0.010 0.000 0.911 196 S CB -1.717 61.472 63.200 -0.018 0.000 0.939 196 S HN 0.938 nan 8.310 nan 0.000 0.524 197 S N 2.098 117.711 115.700 -0.145 0.000 2.589 197 S HA 0.394 4.862 4.470 -0.004 0.000 0.265 197 S C 0.652 174.896 174.600 -0.594 0.000 1.342 197 S CA -0.512 57.450 58.200 -0.396 0.000 1.005 197 S CB 0.388 63.266 63.200 -0.538 0.000 0.909 197 S HN 0.505 nan 8.310 nan 0.000 0.555 198 N N -0.227 118.017 118.700 -0.760 0.000 2.402 198 N HA 0.588 5.326 4.740 -0.004 0.000 0.294 198 N C -1.463 173.392 175.510 -1.093 0.000 1.203 198 N CA -0.331 52.264 53.050 -0.758 0.000 0.838 198 N CB 1.084 39.336 38.487 -0.391 0.000 1.306 198 N HN 0.509 nan 8.380 nan 0.000 0.510 199 Y N -0.644 119.330 120.300 -0.542 0.000 2.615 199 Y HA 0.492 5.041 4.550 -0.003 0.000 0.341 199 Y C -0.050 175.700 175.900 -0.250 0.000 1.089 199 Y CA -0.988 56.852 58.100 -0.433 0.000 1.049 199 Y CB 1.953 40.054 38.460 -0.599 0.000 1.296 199 Y HN 0.258 nan 8.280 nan 0.000 0.470 200 R N 0.960 121.517 120.500 0.096 0.000 2.575 200 R HA 0.785 5.123 4.340 -0.004 0.000 0.293 200 R C -2.358 174.019 176.300 0.128 0.000 0.983 200 R CA -0.644 55.492 56.100 0.061 0.000 0.887 200 R CB 1.635 31.938 30.300 0.005 0.000 1.184 200 R HN 0.563 nan 8.270 nan 0.000 0.445 201 V N 3.714 123.625 119.914 -0.005 0.000 2.347 201 V HA 0.371 4.489 4.120 -0.004 0.000 0.280 201 V C -0.386 175.507 176.094 -0.336 0.000 1.021 201 V CA -0.472 61.727 62.300 -0.167 0.000 0.847 201 V CB 1.754 33.373 31.823 -0.341 0.000 0.990 201 V HN 0.800 nan 8.190 nan 0.000 0.444 202 T N 5.952 120.349 114.554 -0.262 0.000 2.772 202 T HA 0.582 4.930 4.350 -0.004 0.000 0.288 202 T C -0.440 174.118 174.700 -0.237 0.000 0.994 202 T CA -0.185 61.776 62.100 -0.231 0.000 0.951 202 T CB 0.398 69.230 68.868 -0.060 0.000 0.933 202 T HN 0.249 nan 8.240 nan 0.000 0.447 203 F N 1.065 121.034 119.950 0.030 0.000 2.412 203 F HA 0.313 4.838 4.527 -0.003 0.000 0.348 203 F C 1.319 177.118 175.800 -0.002 0.000 1.102 203 F CA -1.310 56.700 58.000 0.018 0.000 1.196 203 F CB -0.068 38.931 39.000 -0.003 0.000 1.144 203 F HN 0.668 nan 8.300 nan 0.000 0.541 204 c N 3.342 122.071 118.600 0.215 0.000 3.896 204 c HA -0.137 4.431 4.570 -0.004 0.000 0.300 204 c C -0.766 173.380 174.090 0.094 0.000 1.322 204 c CA -0.576 55.831 56.329 0.131 0.000 2.130 204 c CB -2.306 40.229 42.510 0.043 0.000 1.363 204 c HN 0.703 nan 8.230 nan 0.000 0.642 205 P HA -0.112 nan 4.420 nan 0.000 0.220 205 P C 1.255 178.592 177.300 0.062 0.000 1.148 205 P CA 2.622 65.763 63.100 0.068 0.000 0.803 205 P CB -0.073 31.672 31.700 0.074 0.000 0.782 206 T N -4.865 109.734 114.554 0.076 0.000 3.054 206 T HA 0.616 4.964 4.350 -0.004 0.000 0.255 206 T C 0.658 175.395 174.700 0.062 0.000 1.035 206 T CA 0.016 62.155 62.100 0.065 0.000 0.941 206 T CB 0.158 69.068 68.868 0.070 0.000 1.026 206 T HN 0.116 nan 8.240 nan 0.000 0.533 207 A N 0.000 122.859 122.820 0.065 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.069 52.037 0.054 0.000 0.836 207 A CB 0.000 19.043 19.000 0.072 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486