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 3gw4_1_A DATA FIRST_RESID 8 DATA SEQUENCE DYALAERQAQ ALLAHPATAS GARFXLGYVY AFXDRFDEAR ASFQALQQQA DATA SEQUENCE QKSGDHTAEH RALHQVGXVE RXAGNWDAAR RCFLEERELL ASLPEDPLAA DATA SEQUENCE SANAYEVATV ALHFGDLAGA RQEYEKSLVY AQQADDQVAI ACAFRGLGDL DATA SEQUENCE AQQEKNLLEA QQHWLRARDI FAELEDSEAV NELXTRLNGL EH 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.079 176.300 -0.368 0.000 2.045 8 D CA 0.000 53.700 54.000 -0.500 0.000 0.868 8 D CB 0.000 40.410 40.800 -0.649 0.000 0.688 9 Y N 1.624 121.881 120.300 -0.072 0.000 2.184 9 Y HA 0.440 5.882 4.550 1.487 0.000 0.290 9 Y C 2.395 178.257 175.900 -0.062 0.000 1.129 9 Y CA 0.930 58.989 58.100 -0.067 0.000 1.144 9 Y CB -1.325 37.109 38.460 -0.044 0.000 0.995 9 Y HN 0.091 nan 8.280 nan 0.000 0.513 10 A N 1.188 124.169 122.820 0.268 0.000 2.125 10 A HA -0.057 5.159 4.320 1.492 0.000 0.219 10 A C 2.090 179.696 177.584 0.037 0.000 1.156 10 A CA 1.503 53.615 52.037 0.124 0.000 0.671 10 A CB -1.193 17.888 19.000 0.135 0.000 0.794 10 A HN 0.566 nan 8.150 nan 0.000 0.459 11 L N -1.291 119.932 121.223 0.000 0.000 2.068 11 L HA -0.051 5.185 4.340 1.492 0.000 0.204 11 L C 3.014 179.870 176.870 -0.023 0.000 1.076 11 L CA 0.977 55.802 54.840 -0.025 0.000 0.753 11 L CB -0.760 41.264 42.059 -0.057 0.000 0.910 11 L HN 0.326 nan 8.230 nan 0.000 0.439 12 A N 0.477 123.281 122.820 -0.027 0.000 1.933 12 A HA -0.259 4.957 4.320 1.492 0.000 0.218 12 A C 2.279 179.838 177.584 -0.041 0.000 1.175 12 A CA 1.867 53.889 52.037 -0.026 0.000 0.628 12 A CB -0.584 18.405 19.000 -0.018 0.000 0.814 12 A HN 0.531 nan 8.150 nan 0.000 0.444 13 E N 0.372 120.536 120.200 -0.059 0.000 2.118 13 E HA -0.261 4.984 4.350 1.492 0.000 0.195 13 E C 2.082 178.652 176.600 -0.051 0.000 0.992 13 E CA 1.571 57.904 56.400 -0.111 0.000 0.804 13 E CB -0.162 29.461 29.700 -0.128 0.000 0.741 13 E HN 0.719 nan 8.360 nan 0.000 0.458 14 R N 0.134 120.622 120.500 -0.018 0.000 2.090 14 R HA -0.060 5.175 4.340 1.492 0.000 0.228 14 R C 2.552 178.855 176.300 0.005 0.000 1.110 14 R CA 1.259 57.359 56.100 -0.001 0.000 0.973 14 R CB -0.431 29.871 30.300 0.004 0.000 0.869 14 R HN 0.261 nan 8.270 nan 0.000 0.440 15 Q N 1.225 121.026 119.800 0.001 0.000 2.030 15 Q HA -0.110 5.126 4.340 1.492 0.000 0.204 15 Q C 2.379 178.392 176.000 0.022 0.000 0.986 15 Q CA 1.827 57.637 55.803 0.012 0.000 0.843 15 Q CB -0.263 28.479 28.738 0.007 0.000 0.904 15 Q HN 0.447 nan 8.270 nan 0.000 0.420 16 A N 0.728 123.553 122.820 0.009 0.000 2.019 16 A HA -0.222 4.993 4.320 1.492 0.000 0.219 16 A C 1.888 179.486 177.584 0.023 0.000 1.164 16 A CA 1.304 53.351 52.037 0.018 0.000 0.644 16 A CB -0.347 18.647 19.000 -0.011 0.000 0.805 16 A HN 0.345 nan 8.150 nan 0.000 0.449 17 Q N -1.048 118.760 119.800 0.013 0.000 2.297 17 Q HA 0.027 5.262 4.340 1.492 0.000 0.204 17 Q C 2.235 178.249 176.000 0.024 0.000 0.962 17 Q CA 0.880 56.696 55.803 0.021 0.000 0.879 17 Q CB -0.211 28.539 28.738 0.020 0.000 0.947 17 Q HN 0.714 nan 8.270 nan 0.000 0.462 18 A N 0.336 123.179 122.820 0.038 0.000 1.930 18 A HA -0.047 5.168 4.320 1.492 0.000 0.215 18 A C 1.876 179.529 177.584 0.115 0.000 1.176 18 A CA 0.566 52.641 52.037 0.063 0.000 0.632 18 A CB -0.312 18.731 19.000 0.072 0.000 0.819 18 A HN 0.279 nan 8.150 nan 0.000 0.445 19 L N -0.891 120.395 121.223 0.106 0.000 2.275 19 L HA -0.094 5.142 4.340 1.492 0.000 0.215 19 L C 2.367 179.307 176.870 0.117 0.000 1.119 19 L CA 0.608 55.529 54.840 0.135 0.000 0.790 19 L CB -0.320 41.797 42.059 0.096 0.000 0.919 19 L HN 0.407 nan 8.230 nan 0.000 0.443 20 L N -0.141 121.119 121.223 0.063 0.000 2.240 20 L HA 0.005 5.241 4.340 1.492 0.000 0.211 20 L C 2.603 179.462 176.870 -0.018 0.000 1.106 20 L CA 1.258 56.118 54.840 0.034 0.000 0.793 20 L CB -0.366 41.709 42.059 0.027 0.000 0.927 20 L HN 0.113 nan 8.230 nan 0.000 0.446 21 A N -1.384 121.379 122.820 -0.094 0.000 2.076 21 A HA -0.171 5.045 4.320 1.492 0.000 0.220 21 A C 0.241 177.586 177.584 -0.400 0.000 1.160 21 A CA 1.055 52.921 52.037 -0.284 0.000 0.653 21 A CB -1.026 17.714 19.000 -0.433 0.000 0.801 21 A HN 0.616 nan 8.150 nan 0.000 0.455 22 H N -1.197 117.883 119.070 0.018 0.000 2.551 22 H HA 0.310 5.760 4.556 1.489 0.000 0.321 22 H C -1.785 173.554 175.328 0.018 0.000 1.028 22 H CA -2.068 53.990 56.048 0.016 0.000 1.215 22 H CB 1.046 30.817 29.762 0.015 0.000 1.414 22 H HN 0.033 nan 8.280 nan 0.000 0.480 23 P HA -0.328 nan 4.420 nan 0.000 0.218 23 P C 1.301 178.643 177.300 0.071 0.000 1.152 23 P CA 1.931 65.071 63.100 0.067 0.000 0.857 23 P CB 0.184 31.915 31.700 0.051 0.000 0.787 24 A N -0.768 122.101 122.820 0.083 0.000 2.067 24 A HA -0.088 5.127 4.320 1.492 0.000 0.219 24 A C 1.930 179.548 177.584 0.056 0.000 1.158 24 A CA 2.144 54.215 52.037 0.056 0.000 0.661 24 A CB -1.318 17.705 19.000 0.040 0.000 0.801 24 A HN 0.416 nan 8.150 nan 0.000 0.452 25 T N -4.771 109.833 114.554 0.083 0.000 3.040 25 T HA 0.515 5.761 4.350 1.492 0.000 0.266 25 T C 1.644 176.396 174.700 0.087 0.000 1.005 25 T CA 0.741 62.889 62.100 0.079 0.000 0.906 25 T CB 0.203 69.123 68.868 0.086 0.000 1.082 25 T HN 0.410 nan 8.240 nan 0.000 0.531 26 A N 2.185 125.055 122.820 0.083 0.000 1.948 26 A HA -0.056 5.160 4.320 1.492 0.000 0.220 26 A C 2.523 180.156 177.584 0.082 0.000 1.177 26 A CA 2.026 54.107 52.037 0.074 0.000 0.636 26 A CB -1.035 17.999 19.000 0.057 0.000 0.815 26 A HN 0.514 nan 8.150 nan 0.000 0.449 27 S N -0.722 115.026 115.700 0.081 0.000 2.406 27 S HA 0.022 5.387 4.470 1.492 0.000 0.228 27 S C 2.002 176.685 174.600 0.138 0.000 1.020 27 S CA 0.827 59.086 58.200 0.097 0.000 0.965 27 S CB -0.405 62.839 63.200 0.072 0.000 0.798 27 S HN 0.762 nan 8.310 nan 0.000 0.488 28 G N 1.255 110.128 108.800 0.122 0.000 2.421 28 G HA2 0.056 4.912 3.960 1.492 0.000 0.217 28 G HA3 0.056 4.912 3.960 1.492 0.000 0.217 28 G C 1.497 176.524 174.900 0.212 0.000 1.143 28 G CA 0.730 45.930 45.100 0.166 0.000 0.784 28 G HN 0.538 nan 8.290 nan 0.000 0.541 29 A N 0.945 123.852 122.820 0.144 0.000 1.902 29 A HA 0.006 5.222 4.320 1.492 0.000 0.217 29 A C 2.468 180.115 177.584 0.105 0.000 1.181 29 A CA 1.337 53.441 52.037 0.112 0.000 0.623 29 A CB -0.318 18.731 19.000 0.082 0.000 0.818 29 A HN 0.254 nan 8.150 nan 0.000 0.443 30 R N -1.676 118.895 120.500 0.119 0.000 2.075 30 R HA -0.025 5.210 4.340 1.492 0.000 0.232 30 R C 1.128 177.479 176.300 0.086 0.000 1.126 30 R CA 0.553 56.702 56.100 0.082 0.000 0.963 30 R CB -0.760 29.598 30.300 0.097 0.000 0.858 30 R HN 0.561 nan 8.270 nan 0.000 0.435 34 G N 0.126 108.597 108.800 -0.548 0.000 2.514 34 G HA2 -0.308 4.547 3.960 1.492 0.000 0.217 34 G HA3 -0.308 4.547 3.960 1.492 0.000 0.217 34 G C 1.143 175.650 174.900 -0.654 0.000 1.198 34 G CA 1.576 45.942 45.100 -1.223 0.000 0.780 34 G HN 0.239 nan 8.290 nan 0.000 0.565 35 Y N 0.256 120.305 120.300 -0.419 0.000 2.181 35 Y HA -0.065 5.341 4.550 1.427 0.000 0.288 35 Y C 3.113 178.865 175.900 -0.248 0.000 1.146 35 Y CA 0.942 58.869 58.100 -0.289 0.000 1.164 35 Y CB -0.589 37.717 38.460 -0.256 0.000 0.982 35 Y HN 0.042 nan 8.280 nan 0.000 0.515 36 V N -0.964 118.995 119.914 0.075 0.000 2.255 36 V HA -0.353 4.663 4.120 1.492 0.000 0.247 36 V C 1.914 178.020 176.094 0.019 0.000 1.051 36 V CA 2.033 64.413 62.300 0.135 0.000 1.018 36 V CB -0.828 30.935 31.823 -0.100 0.000 0.641 36 V HN 0.378 nan 8.190 nan 0.000 0.445 37 Y N 0.480 120.755 120.300 -0.042 0.000 2.256 37 Y HA -0.161 5.273 4.550 1.473 0.000 0.288 37 Y C 2.422 178.235 175.900 -0.147 0.000 1.155 37 Y CA 1.034 59.067 58.100 -0.111 0.000 1.203 37 Y CB -1.066 37.299 38.460 -0.159 0.000 0.980 37 Y HN 0.225 nan 8.280 nan 0.000 0.530 38 A N -0.248 122.571 122.820 -0.002 0.000 1.930 38 A HA -0.039 5.177 4.320 1.492 0.000 0.217 38 A C 0.952 178.516 177.584 -0.035 0.000 1.175 38 A CA 0.421 52.452 52.037 -0.010 0.000 0.627 38 A CB -1.009 17.952 19.000 -0.065 0.000 0.815 38 A HN 0.178 nan 8.150 nan 0.000 0.443 42 R N 1.018 121.128 120.500 -0.650 0.000 2.565 42 R HA 0.357 5.593 4.340 1.492 0.000 0.286 42 R C -0.042 176.041 176.300 -0.361 0.000 1.256 42 R CA -0.409 55.419 56.100 -0.453 0.000 1.238 42 R CB -0.412 29.757 30.300 -0.218 0.000 1.153 42 R HN -0.121 nan 8.270 nan 0.000 0.553 43 F N 0.949 120.857 119.950 -0.069 0.000 2.558 43 F HA 0.011 5.426 4.527 1.479 0.000 0.298 43 F C 1.143 176.881 175.800 -0.104 0.000 1.119 43 F CA 0.575 58.528 58.000 -0.079 0.000 1.451 43 F CB -0.079 38.876 39.000 -0.075 0.000 1.091 43 F HN 0.338 nan 8.300 nan 0.000 0.563 44 D N 0.072 120.478 120.400 0.009 0.000 2.123 44 D HA -0.112 5.423 4.640 1.492 0.000 0.200 44 D C 2.002 178.220 176.300 -0.137 0.000 0.976 44 D CA 1.117 55.087 54.000 -0.049 0.000 0.831 44 D CB -0.256 40.507 40.800 -0.062 0.000 0.974 44 D HN 0.278 nan 8.370 nan 0.000 0.469 45 E N 0.029 120.067 120.200 -0.270 0.000 2.208 45 E HA -0.023 5.223 4.350 1.492 0.000 0.193 45 E C 1.990 178.367 176.600 -0.370 0.000 0.988 45 E CA 0.585 56.706 56.400 -0.466 0.000 0.828 45 E CB 0.056 29.178 29.700 -0.965 0.000 0.763 45 E HN 0.214 nan 8.360 nan 0.000 0.478 46 A N 1.379 124.081 122.820 -0.198 0.000 1.873 46 A HA -0.188 5.027 4.320 1.492 0.000 0.215 46 A C 2.063 179.593 177.584 -0.089 0.000 1.186 46 A CA 1.363 53.330 52.037 -0.117 0.000 0.616 46 A CB -0.379 18.631 19.000 0.017 0.000 0.823 46 A HN 0.080 nan 8.150 nan 0.000 0.442 47 R N -0.278 120.231 120.500 0.014 0.000 2.082 47 R HA -0.146 5.090 4.340 1.492 0.000 0.234 47 R C 2.328 178.639 176.300 0.019 0.000 1.136 47 R CA 1.712 57.845 56.100 0.055 0.000 0.935 47 R CB -0.515 29.794 30.300 0.015 0.000 0.842 47 R HN 0.410 nan 8.270 nan 0.000 0.430 48 A N -0.120 122.674 122.820 -0.044 0.000 1.948 48 A HA -0.210 5.006 4.320 1.492 0.000 0.220 48 A C 2.232 179.791 177.584 -0.041 0.000 1.177 48 A CA 2.092 54.100 52.037 -0.048 0.000 0.636 48 A CB -0.838 18.112 19.000 -0.084 0.000 0.815 48 A HN 0.501 nan 8.150 nan 0.000 0.449 49 S N -1.622 114.020 115.700 -0.096 0.000 2.368 49 S HA -0.083 5.282 4.470 1.492 0.000 0.224 49 S C 1.606 176.165 174.600 -0.067 0.000 1.029 49 S CA 1.362 59.490 58.200 -0.120 0.000 0.988 49 S CB -0.436 62.632 63.200 -0.219 0.000 0.838 49 S HN 0.475 nan 8.310 nan 0.000 0.462 50 F N 1.652 121.597 119.950 -0.009 0.000 2.367 50 F HA 0.169 4.889 4.527 0.322 0.000 0.298 50 F C 2.532 178.328 175.800 -0.007 0.000 1.094 50 F CA 0.566 58.558 58.000 -0.014 0.000 1.409 50 F CB -0.638 38.323 39.000 -0.065 0.000 1.064 50 F HN 0.268 nan 8.300 nan 0.000 0.528 51 Q N -0.445 119.450 119.800 0.158 0.000 2.123 51 Q HA -0.070 5.166 4.340 1.492 0.000 0.199 51 Q C 2.475 178.516 176.000 0.069 0.000 0.966 51 Q CA 1.157 57.010 55.803 0.083 0.000 0.845 51 Q CB -0.253 28.508 28.738 0.039 0.000 0.907 51 Q HN 0.352 nan 8.270 nan 0.000 0.439 52 A N 0.383 123.240 122.820 0.062 0.000 1.940 52 A HA -0.194 5.021 4.320 1.492 0.000 0.219 52 A C 1.904 179.531 177.584 0.072 0.000 1.176 52 A CA 1.122 53.190 52.037 0.053 0.000 0.631 52 A CB -0.502 18.521 19.000 0.039 0.000 0.814 52 A HN 0.309 nan 8.150 nan 0.000 0.446 53 L N -0.437 120.851 121.223 0.109 0.000 2.093 53 L HA -0.160 5.076 4.340 1.492 0.000 0.208 53 L C 2.607 179.535 176.870 0.095 0.000 1.085 53 L CA 2.206 57.120 54.840 0.123 0.000 0.755 53 L CB -0.782 41.399 42.059 0.203 0.000 0.904 53 L HN 0.605 nan 8.230 nan 0.000 0.435 54 Q N -1.036 118.818 119.800 0.090 0.000 2.050 54 Q HA -0.258 4.977 4.340 1.492 0.000 0.202 54 Q C 2.153 178.186 176.000 0.055 0.000 0.980 54 Q CA 1.814 57.655 55.803 0.064 0.000 0.840 54 Q CB -0.009 28.758 28.738 0.048 0.000 0.898 54 Q HN 0.578 nan 8.270 nan 0.000 0.424 55 Q N -0.062 119.767 119.800 0.048 0.000 2.170 55 Q HA -0.239 4.997 4.340 1.492 0.000 0.203 55 Q C 2.050 178.073 176.000 0.039 0.000 0.976 55 Q CA 1.621 57.447 55.803 0.039 0.000 0.858 55 Q CB -0.069 28.688 28.738 0.031 0.000 0.907 55 Q HN 0.452 nan 8.270 nan 0.000 0.433 56 Q N 0.421 120.247 119.800 0.043 0.000 2.084 56 Q HA -0.174 5.062 4.340 1.492 0.000 0.202 56 Q C 1.979 178.000 176.000 0.035 0.000 0.978 56 Q CA 1.459 57.285 55.803 0.038 0.000 0.844 56 Q CB -0.196 28.569 28.738 0.045 0.000 0.898 56 Q HN 0.357 nan 8.270 nan 0.000 0.426 57 A N 0.422 123.267 122.820 0.043 0.000 1.972 57 A HA -0.227 4.989 4.320 1.492 0.000 0.219 57 A C 1.950 179.559 177.584 0.042 0.000 1.169 57 A CA 1.572 53.633 52.037 0.039 0.000 0.635 57 A CB -0.463 18.570 19.000 0.056 0.000 0.810 57 A HN 0.580 nan 8.150 nan 0.000 0.446 58 Q N 0.048 119.881 119.800 0.055 0.000 2.046 58 Q HA -0.118 5.117 4.340 1.492 0.000 0.200 58 Q C 0.736 176.761 176.000 0.042 0.000 0.975 58 Q CA 1.408 57.250 55.803 0.065 0.000 0.836 58 Q CB -0.189 28.586 28.738 0.061 0.000 0.896 58 Q HN 0.800 nan 8.270 nan 0.000 0.428 59 K N -0.112 120.305 120.400 0.029 0.000 2.307 59 K HA 0.266 5.481 4.320 1.492 0.000 0.240 59 K C 0.029 176.634 176.600 0.009 0.000 1.214 59 K CA 0.201 56.499 56.287 0.019 0.000 1.149 59 K CB 0.937 33.448 32.500 0.019 0.000 1.668 59 K HN -0.103 nan 8.250 nan 0.000 0.314 60 S N -0.116 115.582 115.700 -0.004 0.000 1.540 60 S HA 0.130 5.495 4.470 1.492 0.000 0.173 60 S C 0.883 175.452 174.600 -0.052 0.000 0.670 60 S CA 0.383 58.571 58.200 -0.019 0.000 1.643 60 S CB -0.225 62.967 63.200 -0.013 0.000 0.977 60 S HN 0.866 nan 8.310 nan 0.000 0.367 61 G N 2.284 111.038 108.800 -0.076 0.000 3.211 61 G HA2 -0.230 4.626 3.960 1.492 0.000 0.206 61 G HA3 -0.230 4.626 3.960 1.492 0.000 0.206 61 G C -0.505 174.165 174.900 -0.384 0.000 1.418 61 G CA 0.243 45.228 45.100 -0.193 0.000 0.958 61 G HN 0.932 nan 8.290 nan 0.000 0.567 62 D N 2.206 122.466 120.400 -0.234 0.000 2.554 62 D HA 0.115 5.651 4.640 1.492 0.000 0.251 62 D C 0.711 176.927 176.300 -0.139 0.000 1.213 62 D CA 0.291 54.166 54.000 -0.208 0.000 0.900 62 D CB -0.135 40.619 40.800 -0.077 0.000 1.135 62 D HN 0.557 nan 8.370 nan 0.000 0.522 63 H N 1.899 120.996 119.070 0.045 0.000 2.556 63 H HA 0.012 5.461 4.556 1.489 0.000 0.268 63 H C 1.176 176.575 175.328 0.118 0.000 0.996 63 H CA 0.432 56.518 56.048 0.064 0.000 1.157 63 H CB -0.010 29.778 29.762 0.043 0.000 1.355 63 H HN 0.450 nan 8.280 nan 0.000 0.597 64 T N 0.109 114.770 114.554 0.179 0.000 2.901 64 T HA 0.047 5.293 4.350 1.492 0.000 0.252 64 T C 2.377 177.180 174.700 0.171 0.000 1.035 64 T CA 0.898 63.144 62.100 0.244 0.000 1.142 64 T CB -0.070 68.878 68.868 0.133 0.000 0.869 64 T HN 0.423 nan 8.240 nan 0.000 0.442 65 A N 1.427 124.291 122.820 0.074 0.000 1.972 65 A HA -0.129 5.086 4.320 1.492 0.000 0.219 65 A C 2.180 179.779 177.584 0.025 0.000 1.169 65 A CA 1.729 53.782 52.037 0.026 0.000 0.635 65 A CB -0.511 18.505 19.000 0.026 0.000 0.810 65 A HN 0.571 nan 8.150 nan 0.000 0.446 66 E N -0.655 119.595 120.200 0.084 0.000 2.028 66 E HA -0.259 4.986 4.350 1.492 0.000 0.191 66 E C 1.915 178.565 176.600 0.083 0.000 0.988 66 E CA 1.350 57.807 56.400 0.095 0.000 0.799 66 E CB -0.290 29.504 29.700 0.156 0.000 0.755 66 E HN 0.935 nan 8.360 nan 0.000 0.447 67 H N 0.207 119.321 119.070 0.074 0.000 2.390 67 H HA -0.148 5.321 4.556 1.521 0.000 0.298 67 H C 2.131 177.505 175.328 0.077 0.000 1.106 67 H CA 2.106 58.196 56.048 0.070 0.000 1.297 67 H CB -0.267 29.532 29.762 0.062 0.000 1.375 67 H HN 0.005 nan 8.280 nan 0.000 0.509 68 R N 0.277 120.361 120.500 -0.694 0.000 2.090 68 R HA 0.049 5.285 4.340 1.492 0.000 0.228 68 R C 2.437 178.622 176.300 -0.192 0.000 1.110 68 R CA 1.093 56.856 56.100 -0.561 0.000 0.973 68 R CB -0.388 29.656 30.300 -0.426 0.000 0.869 68 R HN 0.469 nan 8.270 nan 0.000 0.440 69 A N 0.547 123.305 122.820 -0.104 0.000 2.014 69 A HA -0.050 5.165 4.320 1.492 0.000 0.218 69 A C 2.054 179.575 177.584 -0.105 0.000 1.163 69 A CA 0.750 52.753 52.037 -0.057 0.000 0.652 69 A CB -0.321 18.703 19.000 0.039 0.000 0.808 69 A HN 0.351 nan 8.150 nan 0.000 0.449 70 L N -1.709 119.478 121.223 -0.060 0.000 2.044 70 L HA -0.135 5.100 4.340 1.492 0.000 0.205 70 L C 2.686 179.483 176.870 -0.122 0.000 1.075 70 L CA 1.421 56.217 54.840 -0.073 0.000 0.747 70 L CB -0.562 41.492 42.059 -0.008 0.000 0.903 70 L HN 0.578 nan 8.230 nan 0.000 0.435 71 H N 0.205 119.222 119.070 -0.088 0.000 2.353 71 H HA -0.228 5.213 4.556 1.475 0.000 0.298 71 H C 2.150 177.415 175.328 -0.105 0.000 1.103 71 H CA 2.139 58.218 56.048 0.051 0.000 1.293 71 H CB 0.271 30.101 29.762 0.113 0.000 1.372 71 H HN 0.443 nan 8.280 nan 0.000 0.501 72 Q N -0.333 119.338 119.800 -0.215 0.000 2.046 72 Q HA -0.090 5.145 4.340 1.492 0.000 0.200 72 Q C 2.725 178.337 176.000 -0.646 0.000 0.975 72 Q CA 1.498 56.874 55.803 -0.713 0.000 0.836 72 Q CB 0.132 27.922 28.738 -1.580 0.000 0.896 72 Q HN 0.226 nan 8.270 nan 0.000 0.428 73 V N 0.841 120.495 119.914 -0.433 0.000 2.287 73 V HA -0.206 4.809 4.120 1.492 0.000 0.248 73 V C 1.454 177.354 176.094 -0.323 0.000 1.053 73 V CA 1.516 63.676 62.300 -0.233 0.000 1.027 73 V CB -1.337 30.398 31.823 -0.147 0.000 0.646 73 V HN 0.440 nan 8.190 nan 0.000 0.447 77 E N 1.990 121.996 120.200 -0.323 0.000 2.085 77 E HA -0.111 5.134 4.350 1.492 0.000 0.194 77 E C 1.508 177.787 176.600 -0.535 0.000 0.994 77 E CA 1.537 57.717 56.400 -0.366 0.000 0.801 77 E CB -0.224 29.283 29.700 -0.322 0.000 0.743 77 E HN 0.791 nan 8.360 nan 0.000 0.453 81 G N 0.530 109.052 108.800 -0.464 0.000 2.153 81 G HA2 -0.253 4.603 3.960 1.492 0.000 0.252 81 G HA3 -0.253 4.603 3.960 1.492 0.000 0.252 81 G C -0.322 174.443 174.900 -0.226 0.000 0.994 81 G CA 0.328 45.245 45.100 -0.304 0.000 0.698 81 G HN 0.620 nan 8.290 nan 0.000 0.521 82 N N 0.271 118.771 118.700 -0.333 0.000 2.868 82 N HA 0.322 5.958 4.740 1.492 0.000 0.252 82 N C 0.841 176.222 175.510 -0.214 0.000 1.130 82 N CA -0.412 52.538 53.050 -0.168 0.000 1.026 82 N CB 0.143 38.547 38.487 -0.137 0.000 1.335 82 N HN 0.511 nan 8.380 nan 0.000 0.516 83 W N 0.286 121.523 121.300 -0.105 0.000 2.425 83 W HA -0.056 5.506 4.660 1.505 0.000 0.277 83 W C 1.875 178.499 176.519 0.175 0.000 1.231 83 W CA 0.279 57.567 57.345 -0.096 0.000 1.248 83 W CB 0.041 29.221 29.460 -0.467 0.000 1.117 83 W HN 0.375 nan 8.180 nan 0.000 0.568 84 D N -0.199 120.447 120.400 0.410 0.000 2.123 84 D HA -0.119 5.416 4.640 1.492 0.000 0.200 84 D C 2.263 178.628 176.300 0.110 0.000 0.976 84 D CA 1.800 55.974 54.000 0.290 0.000 0.831 84 D CB -0.341 40.589 40.800 0.216 0.000 0.974 84 D HN -0.036 nan 8.370 nan 0.000 0.469 85 A N 0.444 123.281 122.820 0.029 0.000 1.933 85 A HA 0.032 5.248 4.320 1.492 0.000 0.218 85 A C 2.302 179.803 177.584 -0.138 0.000 1.175 85 A CA 2.055 54.055 52.037 -0.062 0.000 0.628 85 A CB -0.928 18.016 19.000 -0.093 0.000 0.814 85 A HN 0.301 nan 8.150 nan 0.000 0.444 86 A N -0.221 122.511 122.820 -0.148 0.000 1.858 86 A HA -0.166 5.050 4.320 1.492 0.000 0.216 86 A C 2.222 179.730 177.584 -0.128 0.000 1.190 86 A CA 1.735 53.616 52.037 -0.260 0.000 0.617 86 A CB -0.634 18.260 19.000 -0.176 0.000 0.827 86 A HN 0.542 nan 8.150 nan 0.000 0.443 87 R N -0.373 120.214 120.500 0.145 0.000 2.136 87 R HA -0.253 4.983 4.340 1.492 0.000 0.242 87 R C 2.450 178.787 176.300 0.061 0.000 1.131 87 R CA 2.278 58.495 56.100 0.196 0.000 0.937 87 R CB -0.375 30.059 30.300 0.225 0.000 0.863 87 R HN 0.560 nan 8.270 nan 0.000 0.435 88 R N -0.469 120.028 120.500 -0.004 0.000 2.096 88 R HA -0.190 5.045 4.340 1.492 0.000 0.240 88 R C 2.542 178.788 176.300 -0.089 0.000 1.139 88 R CA 1.953 58.029 56.100 -0.039 0.000 0.952 88 R CB -0.573 29.701 30.300 -0.044 0.000 0.854 88 R HN 0.417 nan 8.270 nan 0.000 0.436 89 C N -0.289 118.880 119.300 -0.218 0.000 2.446 89 C HA -0.061 5.295 4.460 1.492 0.000 0.277 89 C C 2.389 177.217 174.990 -0.270 0.000 1.275 89 C CA 0.348 59.174 59.018 -0.320 0.000 1.727 89 C CB -0.957 26.440 27.740 -0.571 0.000 2.010 89 C HN 0.347 nan 8.230 nan 0.000 0.486 90 F N 0.623 120.558 119.950 -0.025 0.000 2.206 90 F HA 0.005 5.422 4.527 1.483 0.000 0.298 90 F C 2.125 177.941 175.800 0.026 0.000 1.090 90 F CA 0.761 58.761 58.000 0.000 0.000 1.323 90 F CB -1.271 37.721 39.000 -0.014 0.000 1.028 90 F HN 0.074 nan 8.300 nan 0.000 0.492 91 L N 0.461 121.784 121.223 0.166 0.000 2.042 91 L HA -0.200 5.036 4.340 1.492 0.000 0.210 91 L C 2.304 179.212 176.870 0.064 0.000 1.076 91 L CA 1.929 56.827 54.840 0.096 0.000 0.749 91 L CB -0.777 41.317 42.059 0.058 0.000 0.893 91 L HN 0.238 nan 8.230 nan 0.000 0.432 92 E N -0.783 119.439 120.200 0.036 0.000 2.072 92 E HA -0.274 4.972 4.350 1.492 0.000 0.191 92 E C 2.130 178.759 176.600 0.049 0.000 0.985 92 E CA 1.135 57.547 56.400 0.021 0.000 0.801 92 E CB -0.173 29.523 29.700 -0.007 0.000 0.750 92 E HN 0.643 nan 8.360 nan 0.000 0.452 93 E N 0.630 120.885 120.200 0.091 0.000 2.153 93 E HA -0.251 4.994 4.350 1.492 0.000 0.194 93 E C 2.196 178.876 176.600 0.132 0.000 0.988 93 E CA 0.803 57.295 56.400 0.154 0.000 0.811 93 E CB -0.018 29.841 29.700 0.266 0.000 0.746 93 E HN 0.111 nan 8.360 nan 0.000 0.466 94 R N 0.370 120.943 120.500 0.122 0.000 2.081 94 R HA -0.160 5.075 4.340 1.492 0.000 0.235 94 R C 2.146 178.466 176.300 0.035 0.000 1.131 94 R CA 1.635 57.784 56.100 0.081 0.000 0.960 94 R CB 0.051 30.403 30.300 0.086 0.000 0.856 94 R HN 0.093 nan 8.270 nan 0.000 0.436 95 E N 0.954 121.169 120.200 0.026 0.000 2.012 95 E HA -0.226 5.020 4.350 1.492 0.000 0.197 95 E C 2.124 178.709 176.600 -0.024 0.000 1.007 95 E CA 1.521 57.919 56.400 -0.004 0.000 0.816 95 E CB -0.548 29.145 29.700 -0.013 0.000 0.762 95 E HN 0.402 nan 8.360 nan 0.000 0.451 96 L N 0.485 121.695 121.223 -0.022 0.000 2.051 96 L HA -0.235 5.000 4.340 1.492 0.000 0.214 96 L C 2.730 179.572 176.870 -0.047 0.000 1.076 96 L CA 1.178 55.993 54.840 -0.041 0.000 0.758 96 L CB -0.796 41.275 42.059 0.020 0.000 0.890 96 L HN 0.095 nan 8.230 nan 0.000 0.433 97 L N -0.152 121.039 121.223 -0.053 0.000 2.131 97 L HA -0.152 5.084 4.340 1.492 0.000 0.210 97 L C 2.838 179.661 176.870 -0.079 0.000 1.092 97 L CA 1.003 55.777 54.840 -0.109 0.000 0.759 97 L CB -0.665 41.322 42.059 -0.120 0.000 0.903 97 L HN 0.242 nan 8.230 nan 0.000 0.435 98 A N -0.429 122.363 122.820 -0.047 0.000 2.067 98 A HA -0.165 5.050 4.320 1.492 0.000 0.219 98 A C 2.465 180.028 177.584 -0.036 0.000 1.158 98 A CA 1.738 53.754 52.037 -0.035 0.000 0.661 98 A CB -0.429 18.559 19.000 -0.019 0.000 0.801 98 A HN 0.505 nan 8.150 nan 0.000 0.452 99 S N -1.329 114.347 115.700 -0.040 0.000 2.503 99 S HA 0.322 5.687 4.470 1.492 0.000 0.215 99 S C 0.610 175.199 174.600 -0.018 0.000 1.003 99 S CA -0.366 57.816 58.200 -0.030 0.000 0.910 99 S CB -0.384 62.790 63.200 -0.043 0.000 0.790 99 S HN 0.334 nan 8.310 nan 0.000 0.514 100 L N 2.023 123.226 121.223 -0.034 0.000 2.456 100 L HA 0.463 5.699 4.340 1.492 0.000 0.257 100 L C -2.142 174.699 176.870 -0.048 0.000 1.162 100 L CA -2.459 52.362 54.840 -0.032 0.000 0.808 100 L CB -0.000 42.019 42.059 -0.067 0.000 1.136 100 L HN 0.069 nan 8.230 nan 0.000 0.466 101 P HA -0.004 nan 4.420 nan 0.000 0.268 101 P C -0.995 176.261 177.300 -0.074 0.000 1.208 101 P CA -0.348 62.725 63.100 -0.045 0.000 0.777 101 P CB 0.197 31.877 31.700 -0.033 0.000 0.875 102 E N 0.932 121.089 120.200 -0.072 0.000 2.442 102 E HA 0.077 5.323 4.350 1.492 0.000 0.262 102 E C -0.506 176.026 176.600 -0.113 0.000 1.004 102 E CA -0.057 56.281 56.400 -0.103 0.000 0.928 102 E CB 0.197 29.844 29.700 -0.089 0.000 0.937 102 E HN 0.241 nan 8.360 nan 0.000 0.446 103 D N 3.877 124.180 120.400 -0.161 0.000 2.337 103 D HA 0.176 5.712 4.640 1.492 0.000 0.238 103 D C -2.155 174.020 176.300 -0.209 0.000 1.331 103 D CA -2.231 51.679 54.000 -0.149 0.000 0.967 103 D CB 1.510 42.224 40.800 -0.143 0.000 1.382 103 D HN 0.144 nan 8.370 nan 0.000 0.549 104 P HA -0.070 nan 4.420 nan 0.000 0.220 104 P C 1.635 178.864 177.300 -0.118 0.000 1.148 104 P CA 0.291 63.248 63.100 -0.240 0.000 0.803 104 P CB 0.641 32.293 31.700 -0.080 0.000 0.782 105 L N -0.317 120.867 121.223 -0.065 0.000 2.044 105 L HA 0.005 5.241 4.340 1.492 0.000 0.205 105 L C 2.375 179.227 176.870 -0.029 0.000 1.075 105 L CA 1.814 56.641 54.840 -0.022 0.000 0.747 105 L CB -1.303 40.750 42.059 -0.010 0.000 0.903 105 L HN -0.117 nan 8.230 nan 0.000 0.435 106 A N -0.292 122.499 122.820 -0.049 0.000 1.908 106 A HA -0.195 5.021 4.320 1.492 0.000 0.218 106 A C 2.410 179.970 177.584 -0.040 0.000 1.181 106 A CA 1.998 54.017 52.037 -0.029 0.000 0.627 106 A CB -1.195 17.756 19.000 -0.082 0.000 0.818 106 A HN 0.581 nan 8.150 nan 0.000 0.445 107 A N -1.113 121.634 122.820 -0.121 0.000 1.929 107 A HA -0.011 5.204 4.320 1.492 0.000 0.216 107 A C 2.446 180.104 177.584 0.123 0.000 1.176 107 A CA 1.958 53.924 52.037 -0.118 0.000 0.628 107 A CB -0.845 17.816 19.000 -0.565 0.000 0.816 107 A HN 0.580 nan 8.150 nan 0.000 0.444 108 S N -0.064 115.725 115.700 0.149 0.000 2.348 108 S HA -0.074 5.292 4.470 1.492 0.000 0.221 108 S C 2.242 176.951 174.600 0.182 0.000 1.033 108 S CA 1.722 60.063 58.200 0.234 0.000 1.010 108 S CB -0.550 62.754 63.200 0.172 0.000 0.891 108 S HN 0.844 nan 8.310 nan 0.000 0.442 109 A N 1.378 124.266 122.820 0.112 0.000 1.908 109 A HA -0.173 5.043 4.320 1.492 0.000 0.218 109 A C 1.974 179.726 177.584 0.280 0.000 1.181 109 A CA 2.225 54.348 52.037 0.143 0.000 0.627 109 A CB -1.329 17.640 19.000 -0.051 0.000 0.818 109 A HN 0.754 nan 8.150 nan 0.000 0.445 110 N N -0.204 118.623 118.700 0.212 0.000 2.106 110 N HA -0.027 5.608 4.740 1.492 0.000 0.188 110 N C 1.808 177.355 175.510 0.061 0.000 1.029 110 N CA 1.868 55.032 53.050 0.190 0.000 0.848 110 N CB -0.367 38.249 38.487 0.214 0.000 1.007 110 N HN 0.334 nan 8.380 nan 0.000 0.423 111 A N -0.137 122.752 122.820 0.114 0.000 1.873 111 A HA -0.225 4.991 4.320 1.492 0.000 0.218 111 A C 2.207 179.776 177.584 -0.024 0.000 1.193 111 A CA 1.735 53.810 52.037 0.063 0.000 0.629 111 A CB -1.569 17.513 19.000 0.137 0.000 0.826 111 A HN 0.635 nan 8.150 nan 0.000 0.447 112 Y N 0.670 120.942 120.300 -0.046 0.000 2.151 112 Y HA -0.233 5.212 4.550 1.491 0.000 0.284 112 Y C 2.371 178.178 175.900 -0.154 0.000 1.166 112 Y CA 2.327 60.401 58.100 -0.043 0.000 1.163 112 Y CB -0.029 38.477 38.460 0.077 0.000 0.974 112 Y HN 0.363 nan 8.280 nan 0.000 0.511 113 E N -0.576 119.511 120.200 -0.189 0.000 2.107 113 E HA -0.126 5.119 4.350 1.492 0.000 0.191 113 E C 2.396 178.692 176.600 -0.507 0.000 0.982 113 E CA 1.271 57.339 56.400 -0.554 0.000 0.809 113 E CB -0.338 28.524 29.700 -1.396 0.000 0.756 113 E HN 0.426 nan 8.360 nan 0.000 0.459 114 V N 1.530 121.227 119.914 -0.361 0.000 2.515 114 V HA -0.194 4.821 4.120 1.492 0.000 0.250 114 V C 2.409 178.376 176.094 -0.212 0.000 1.058 114 V CA 1.579 63.783 62.300 -0.160 0.000 1.064 114 V CB -0.706 31.077 31.823 -0.065 0.000 0.675 114 V HN 0.212 nan 8.190 nan 0.000 0.461 115 A N -0.230 122.334 122.820 -0.427 0.000 1.930 115 A HA -0.192 5.024 4.320 1.492 0.000 0.217 115 A C 2.395 179.649 177.584 -0.550 0.000 1.175 115 A CA 2.366 53.972 52.037 -0.718 0.000 0.627 115 A CB -0.769 17.291 19.000 -1.567 0.000 0.815 115 A HN 0.496 nan 8.150 nan 0.000 0.443 116 T N -0.468 113.850 114.554 -0.394 0.000 2.770 116 T HA -0.080 5.165 4.350 1.492 0.000 0.263 116 T C 1.906 176.669 174.700 0.104 0.000 1.039 116 T CA 1.476 63.525 62.100 -0.084 0.000 1.142 116 T CB -0.376 68.476 68.868 -0.027 0.000 0.868 116 T HN 0.149 nan 8.240 nan 0.000 0.435 117 V N 1.904 121.930 119.914 0.186 0.000 2.295 117 V HA -0.181 4.835 4.120 1.492 0.000 0.246 117 V C 2.915 179.167 176.094 0.263 0.000 1.049 117 V CA 1.761 64.280 62.300 0.364 0.000 1.024 117 V CB -1.248 30.838 31.823 0.440 0.000 0.648 117 V HN 0.524 nan 8.190 nan 0.000 0.447 118 A N -0.057 122.844 122.820 0.137 0.000 1.908 118 A HA -0.211 5.004 4.320 1.492 0.000 0.218 118 A C 2.176 179.792 177.584 0.053 0.000 1.181 118 A CA 2.218 54.315 52.037 0.101 0.000 0.627 118 A CB -0.594 18.400 19.000 -0.010 0.000 0.818 118 A HN 0.478 nan 8.150 nan 0.000 0.445 119 L N -0.630 120.589 121.223 -0.007 0.000 2.027 119 L HA -0.182 5.054 4.340 1.492 0.000 0.206 119 L C 2.394 179.203 176.870 -0.102 0.000 1.074 119 L CA 2.784 57.614 54.840 -0.016 0.000 0.745 119 L CB -0.934 41.150 42.059 0.043 0.000 0.898 119 L HN 0.647 nan 8.230 nan 0.000 0.433 120 H N -1.114 117.766 119.070 -0.317 0.000 2.390 120 H HA -0.236 5.218 4.556 1.496 0.000 0.298 120 H C 1.488 176.469 175.328 -0.578 0.000 1.106 120 H CA 2.262 57.901 56.048 -0.683 0.000 1.297 120 H CB -0.111 28.782 29.762 -1.447 0.000 1.375 120 H HN 0.455 nan 8.280 nan 0.000 0.509 121 F N -0.265 119.532 119.950 -0.255 0.000 2.765 121 F HA 0.219 5.641 4.527 1.491 0.000 0.302 121 F C 2.020 177.718 175.800 -0.169 0.000 1.111 121 F CA 0.823 58.686 58.000 -0.227 0.000 1.359 121 F CB 0.435 39.400 39.000 -0.059 0.000 1.097 121 F HN 0.412 nan 8.300 nan 0.000 0.577 122 G N 0.148 108.942 108.800 -0.010 0.000 2.176 122 G HA2 -0.302 4.553 3.960 1.492 0.000 0.253 122 G HA3 -0.302 4.553 3.960 1.492 0.000 0.253 122 G C 0.262 175.168 174.900 0.010 0.000 0.979 122 G CA 0.217 45.309 45.100 -0.014 0.000 0.641 122 G HN 0.329 nan 8.290 nan 0.000 0.530 123 D N 0.910 121.330 120.400 0.032 0.000 2.600 123 D HA 0.391 5.926 4.640 1.492 0.000 0.226 123 D C 1.865 178.167 176.300 0.003 0.000 1.119 123 D CA -0.411 53.598 54.000 0.014 0.000 1.051 123 D CB -0.177 40.633 40.800 0.018 0.000 1.106 123 D HN 0.133 nan 8.370 nan 0.000 0.491 124 L N 2.315 123.539 121.223 0.002 0.000 2.046 124 L HA -0.078 5.157 4.340 1.492 0.000 0.208 124 L C 2.497 179.370 176.870 0.006 0.000 1.077 124 L CA 1.745 56.590 54.840 0.008 0.000 0.747 124 L CB -0.794 41.269 42.059 0.007 0.000 0.896 124 L HN 0.419 nan 8.230 nan 0.000 0.432 125 A N -0.386 122.434 122.820 -0.001 0.000 1.908 125 A HA -0.139 5.077 4.320 1.492 0.000 0.218 125 A C 2.435 180.011 177.584 -0.014 0.000 1.181 125 A CA 1.770 53.804 52.037 -0.004 0.000 0.627 125 A CB -1.406 17.591 19.000 -0.007 0.000 0.818 125 A HN 0.445 nan 8.150 nan 0.000 0.445 126 G N -0.744 108.044 108.800 -0.020 0.000 2.422 126 G HA2 0.035 4.890 3.960 1.492 0.000 0.218 126 G HA3 0.035 4.890 3.960 1.492 0.000 0.218 126 G C 1.661 176.517 174.900 -0.073 0.000 1.146 126 G CA 1.324 46.402 45.100 -0.037 0.000 0.769 126 G HN 0.800 nan 8.290 nan 0.000 0.547 127 A N 0.503 123.280 122.820 -0.073 0.000 1.968 127 A HA 0.115 5.330 4.320 1.492 0.000 0.217 127 A C 2.267 179.807 177.584 -0.073 0.000 1.169 127 A CA 1.603 53.545 52.037 -0.158 0.000 0.638 127 A CB -0.379 18.574 19.000 -0.078 0.000 0.812 127 A HN 0.358 nan 8.150 nan 0.000 0.446 128 R N -0.191 120.320 120.500 0.019 0.000 2.083 128 R HA -0.227 5.009 4.340 1.492 0.000 0.237 128 R C 2.415 178.718 176.300 0.005 0.000 1.137 128 R CA 2.036 58.168 56.100 0.052 0.000 0.951 128 R CB -0.343 29.973 30.300 0.027 0.000 0.851 128 R HN 0.705 nan 8.270 nan 0.000 0.434 129 Q N -0.152 119.627 119.800 -0.034 0.000 2.119 129 Q HA -0.167 5.068 4.340 1.492 0.000 0.201 129 Q C 1.564 177.514 176.000 -0.083 0.000 0.972 129 Q CA 1.472 57.244 55.803 -0.053 0.000 0.847 129 Q CB 0.136 28.846 28.738 -0.046 0.000 0.903 129 Q HN 0.381 nan 8.270 nan 0.000 0.433 130 E N -0.221 119.903 120.200 -0.127 0.000 2.072 130 E HA -0.158 5.087 4.350 1.492 0.000 0.190 130 E C 1.878 178.379 176.600 -0.165 0.000 0.982 130 E CA 0.916 57.212 56.400 -0.173 0.000 0.803 130 E CB -0.270 29.284 29.700 -0.244 0.000 0.755 130 E HN 0.489 nan 8.360 nan 0.000 0.453 131 Y N 1.680 121.922 120.300 -0.096 0.000 2.224 131 Y HA -0.145 5.299 4.550 1.491 0.000 0.289 131 Y C 2.413 178.224 175.900 -0.148 0.000 1.146 131 Y CA 0.917 58.954 58.100 -0.106 0.000 1.182 131 Y CB -0.208 38.174 38.460 -0.130 0.000 0.983 131 Y HN 0.009 nan 8.280 nan 0.000 0.524 132 E N 0.429 120.626 120.200 -0.004 0.000 2.072 132 E HA -0.162 5.084 4.350 1.492 0.000 0.191 132 E C 2.058 178.557 176.600 -0.168 0.000 0.985 132 E CA 0.949 57.290 56.400 -0.099 0.000 0.801 132 E CB -0.122 29.527 29.700 -0.085 0.000 0.750 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 K N 0.417 120.701 120.400 -0.195 0.000 2.009 133 K HA -0.120 5.095 4.320 1.492 0.000 0.210 133 K C 2.325 178.707 176.600 -0.363 0.000 1.049 133 K CA 1.474 57.528 56.287 -0.388 0.000 0.929 133 K CB -0.359 31.975 32.500 -0.277 0.000 0.714 133 K HN -0.017 nan 8.250 nan 0.000 0.440 134 S N 1.270 116.919 115.700 -0.085 0.000 2.387 134 S HA -0.171 5.194 4.470 1.492 0.000 0.230 134 S C 1.966 176.577 174.600 0.018 0.000 1.035 134 S CA 1.246 59.490 58.200 0.074 0.000 1.014 134 S CB -0.205 63.113 63.200 0.197 0.000 0.836 134 S HN 0.276 nan 8.310 nan 0.000 0.466 135 L N 1.206 122.383 121.223 -0.077 0.000 2.027 135 L HA 0.133 5.368 4.340 1.492 0.000 0.206 135 L C 2.466 179.265 176.870 -0.118 0.000 1.074 135 L CA 1.905 56.654 54.840 -0.151 0.000 0.745 135 L CB -1.069 40.799 42.059 -0.319 0.000 0.898 135 L HN 0.251 nan 8.230 nan 0.000 0.433 136 V N -0.994 118.819 119.914 -0.168 0.000 2.427 136 V HA -0.277 4.739 4.120 1.492 0.000 0.248 136 V C 2.406 178.490 176.094 -0.017 0.000 1.051 136 V CA 1.560 63.782 62.300 -0.131 0.000 1.048 136 V CB -0.550 31.163 31.823 -0.183 0.000 0.666 136 V HN 0.566 nan 8.190 nan 0.000 0.456 137 Y N 0.810 121.103 120.300 -0.012 0.000 2.274 137 Y HA -0.078 5.368 4.550 1.493 0.000 0.290 137 Y C 2.547 178.443 175.900 -0.007 0.000 1.145 137 Y CA 0.902 58.998 58.100 -0.006 0.000 1.203 137 Y CB -1.391 37.069 38.460 -0.000 0.000 0.984 137 Y HN 0.338 nan 8.280 nan 0.000 0.533 138 A N -0.485 122.418 122.820 0.139 0.000 2.014 138 A HA -0.183 5.033 4.320 1.492 0.000 0.218 138 A C 2.169 179.782 177.584 0.049 0.000 1.163 138 A CA 1.274 53.353 52.037 0.070 0.000 0.652 138 A CB -0.527 18.491 19.000 0.030 0.000 0.808 138 A HN 0.488 nan 8.150 nan 0.000 0.449 139 Q N -0.667 119.160 119.800 0.045 0.000 2.046 139 Q HA -0.198 5.038 4.340 1.492 0.000 0.200 139 Q C 2.330 178.358 176.000 0.048 0.000 0.975 139 Q CA 1.645 57.472 55.803 0.040 0.000 0.836 139 Q CB -0.180 28.577 28.738 0.033 0.000 0.896 139 Q HN 0.745 nan 8.270 nan 0.000 0.428 140 Q N -0.276 119.565 119.800 0.068 0.000 2.077 140 Q HA -0.169 5.066 4.340 1.492 0.000 0.206 140 Q C 1.780 177.807 176.000 0.045 0.000 0.989 140 Q CA 1.450 57.292 55.803 0.064 0.000 0.853 140 Q CB -0.152 28.645 28.738 0.099 0.000 0.907 140 Q HN 0.342 nan 8.270 nan 0.000 0.418 141 A N 0.565 123.413 122.820 0.047 0.000 2.238 141 A HA -0.046 5.169 4.320 1.492 0.000 0.208 141 A C -0.169 177.428 177.584 0.023 0.000 1.177 141 A CA 0.227 52.281 52.037 0.027 0.000 0.804 141 A CB 0.142 19.156 19.000 0.025 0.000 0.823 141 A HN 0.348 nan 8.150 nan 0.000 0.482 142 D N 0.580 120.996 120.400 0.026 0.000 2.735 142 D HA -0.149 5.386 4.640 1.492 0.000 0.235 142 D C -0.691 175.619 176.300 0.017 0.000 1.175 142 D CA 1.198 55.210 54.000 0.022 0.000 0.683 142 D CB -0.675 40.136 40.800 0.018 0.000 1.008 142 D HN 0.517 nan 8.370 nan 0.000 0.416 143 D N 0.866 121.276 120.400 0.017 0.000 2.477 143 D HA 0.100 5.635 4.640 1.492 0.000 0.239 143 D C 1.430 177.730 176.300 -0.000 0.000 1.102 143 D CA -0.406 53.600 54.000 0.010 0.000 0.901 143 D CB 0.791 41.597 40.800 0.010 0.000 1.026 143 D HN -0.074 nan 8.370 nan 0.000 0.515 144 Q N 1.696 121.494 119.800 -0.003 0.000 2.181 144 Q HA -0.078 5.157 4.340 1.492 0.000 0.205 144 Q C 1.864 177.821 176.000 -0.071 0.000 0.980 144 Q CA 0.932 56.720 55.803 -0.024 0.000 0.862 144 Q CB 0.078 28.804 28.738 -0.021 0.000 0.905 144 Q HN 0.411 nan 8.270 nan 0.000 0.429 145 V N 0.815 120.703 119.914 -0.043 0.000 2.515 145 V HA -0.190 4.825 4.120 1.492 0.000 0.250 145 V C 2.300 178.359 176.094 -0.059 0.000 1.058 145 V CA 1.539 63.814 62.300 -0.042 0.000 1.064 145 V CB -0.934 30.934 31.823 0.075 0.000 0.675 145 V HN 0.294 nan 8.190 nan 0.000 0.461 146 A N -0.009 122.780 122.820 -0.051 0.000 1.897 146 A HA -0.101 5.115 4.320 1.492 0.000 0.215 146 A C 2.177 179.726 177.584 -0.057 0.000 1.181 146 A CA 1.498 53.489 52.037 -0.077 0.000 0.620 146 A CB -0.448 18.523 19.000 -0.048 0.000 0.821 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 I N -0.097 120.448 120.570 -0.041 0.000 2.127 147 I HA -0.320 4.745 4.170 1.492 0.000 0.241 147 I C 3.021 179.155 176.117 0.027 0.000 1.075 147 I CA 1.161 62.448 61.300 -0.021 0.000 1.334 147 I CB -0.388 37.637 38.000 0.042 0.000 1.040 147 I HN 0.366 nan 8.210 nan 0.000 0.405 148 A N 0.061 122.826 122.820 -0.091 0.000 1.865 148 A HA -0.279 4.937 4.320 1.492 0.000 0.217 148 A C 2.435 179.977 177.584 -0.070 0.000 1.191 148 A CA 2.153 54.024 52.037 -0.276 0.000 0.623 148 A CB -1.412 16.918 19.000 -1.115 0.000 0.826 148 A HN 0.581 nan 8.150 nan 0.000 0.444 149 C N -0.963 118.337 119.300 0.000 0.000 2.411 149 C HA 0.047 5.403 4.460 1.492 0.000 0.279 149 C C 3.253 178.378 174.990 0.226 0.000 1.288 149 C CA 0.691 59.827 59.018 0.197 0.000 1.764 149 C CB -1.541 26.219 27.740 0.034 0.000 1.974 149 C HN 0.695 nan 8.230 nan 0.000 0.498 150 A N -0.026 122.855 122.820 0.101 0.000 1.872 150 A HA -0.038 5.177 4.320 1.492 0.000 0.214 150 A C 1.802 179.264 177.584 -0.203 0.000 1.187 150 A CA 1.271 53.316 52.037 0.014 0.000 0.614 150 A CB -0.742 18.198 19.000 -0.101 0.000 0.826 150 A HN 0.440 nan 8.150 nan 0.000 0.442 151 F N 0.034 119.948 119.950 -0.061 0.000 2.095 151 F HA -0.153 5.270 4.527 1.493 0.000 0.298 151 F C 2.424 178.226 175.800 0.004 0.000 1.104 151 F CA 1.739 59.694 58.000 -0.076 0.000 1.232 151 F CB -0.525 38.489 39.000 0.024 0.000 0.987 151 F HN 0.213 nan 8.300 nan 0.000 0.475 152 R N 0.377 121.077 120.500 0.334 0.000 2.103 152 R HA -0.159 5.076 4.340 1.492 0.000 0.242 152 R C 2.448 178.858 176.300 0.184 0.000 1.142 152 R CA 1.732 58.066 56.100 0.390 0.000 0.960 152 R CB -0.984 29.548 30.300 0.386 0.000 0.858 152 R HN 0.384 nan 8.270 nan 0.000 0.439 153 G N 0.903 109.615 108.800 -0.146 0.000 2.402 153 G HA2 -0.189 4.667 3.960 1.492 0.000 0.216 153 G HA3 -0.189 4.667 3.960 1.492 0.000 0.216 153 G C 1.270 175.679 174.900 -0.817 0.000 1.162 153 G CA 0.212 44.881 45.100 -0.719 0.000 0.777 153 G HN 0.147 nan 8.290 nan 0.000 0.539 154 L N 1.699 122.508 121.223 -0.691 0.000 2.012 154 L HA 0.022 5.257 4.340 1.492 0.000 0.210 154 L C 3.090 179.808 176.870 -0.253 0.000 1.073 154 L CA 1.894 56.458 54.840 -0.460 0.000 0.748 154 L CB -1.505 40.129 42.059 -0.709 0.000 0.891 154 L HN 0.280 nan 8.230 nan 0.000 0.431 155 G N -0.786 107.895 108.800 -0.199 0.000 2.469 155 G HA2 -0.302 4.554 3.960 1.492 0.000 0.219 155 G HA3 -0.302 4.554 3.960 1.492 0.000 0.219 155 G C 1.222 175.877 174.900 -0.408 0.000 1.150 155 G CA 1.001 45.833 45.100 -0.447 0.000 0.763 155 G HN 0.368 nan 8.290 nan 0.000 0.561 156 D N -0.249 120.183 120.400 0.053 0.000 2.183 156 D HA -0.037 5.499 4.640 1.492 0.000 0.203 156 D C 2.293 178.631 176.300 0.064 0.000 0.969 156 D CA 0.222 54.350 54.000 0.213 0.000 0.842 156 D CB -0.205 40.756 40.800 0.269 0.000 0.957 156 D HN 0.258 nan 8.370 nan 0.000 0.484 157 L N 0.778 122.001 121.223 0.000 0.000 2.056 157 L HA -0.004 5.231 4.340 1.492 0.000 0.207 157 L C 2.087 178.947 176.870 -0.018 0.000 1.078 157 L CA 1.482 56.336 54.840 0.023 0.000 0.749 157 L CB -0.743 41.353 42.059 0.062 0.000 0.901 157 L HN -0.017 nan 8.230 nan 0.000 0.433 158 A N -0.867 121.909 122.820 -0.072 0.000 1.883 158 A HA -0.319 4.896 4.320 1.492 0.000 0.217 158 A C 2.304 179.819 177.584 -0.116 0.000 1.186 158 A CA 1.956 53.935 52.037 -0.096 0.000 0.624 158 A CB -0.825 18.098 19.000 -0.128 0.000 0.822 158 A HN 0.674 nan 8.150 nan 0.000 0.444 159 Q N -0.693 119.010 119.800 -0.162 0.000 2.061 159 Q HA -0.317 4.918 4.340 1.492 0.000 0.204 159 Q C 2.207 178.208 176.000 0.003 0.000 0.984 159 Q CA 2.146 57.907 55.803 -0.071 0.000 0.846 159 Q CB -0.282 28.486 28.738 0.049 0.000 0.902 159 Q HN 0.754 nan 8.270 nan 0.000 0.421 160 Q N 0.062 119.873 119.800 0.017 0.000 2.197 160 Q HA -0.187 5.048 4.340 1.492 0.000 0.207 160 Q C 1.032 177.033 176.000 0.002 0.000 0.984 160 Q CA 1.842 57.655 55.803 0.017 0.000 0.869 160 Q CB 0.153 28.902 28.738 0.019 0.000 0.906 160 Q HN 0.543 nan 8.270 nan 0.000 0.426 161 E N -0.373 119.822 120.200 -0.009 0.000 2.489 161 E HA -0.028 5.218 4.350 1.492 0.000 0.193 161 E C -0.006 176.585 176.600 -0.015 0.000 1.057 161 E CA 0.025 56.418 56.400 -0.011 0.000 0.866 161 E CB 0.335 30.027 29.700 -0.013 0.000 0.916 161 E HN 0.095 nan 8.360 nan 0.000 0.500 162 K N 1.029 121.420 120.400 -0.015 0.000 3.088 162 K HA -0.173 5.043 4.320 1.492 0.000 0.273 162 K C -0.359 176.222 176.600 -0.030 0.000 1.111 162 K CA 0.387 56.665 56.287 -0.015 0.000 0.803 162 K CB -1.471 31.026 32.500 -0.004 0.000 1.226 162 K HN 0.051 nan 8.250 nan 0.000 0.485 163 N N 1.196 119.866 118.700 -0.050 0.000 2.868 163 N HA 0.156 5.791 4.740 1.492 0.000 0.252 163 N C 0.690 176.137 175.510 -0.105 0.000 1.130 163 N CA -0.082 52.930 53.050 -0.064 0.000 1.026 163 N CB 0.162 38.615 38.487 -0.057 0.000 1.335 163 N HN 0.252 nan 8.380 nan 0.000 0.516 164 L N 1.108 122.280 121.223 -0.086 0.000 2.240 164 L HA -0.063 5.173 4.340 1.492 0.000 0.211 164 L C 1.787 178.588 176.870 -0.116 0.000 1.106 164 L CA 0.240 55.018 54.840 -0.104 0.000 0.793 164 L CB -0.200 41.837 42.059 -0.037 0.000 0.927 164 L HN 0.350 nan 8.230 nan 0.000 0.446 165 L N 0.522 121.690 121.223 -0.092 0.000 2.042 165 L HA -0.247 4.989 4.340 1.492 0.000 0.210 165 L C 2.553 179.333 176.870 -0.150 0.000 1.076 165 L CA 1.863 56.645 54.840 -0.097 0.000 0.749 165 L CB -0.540 41.474 42.059 -0.074 0.000 0.893 165 L HN 0.313 nan 8.230 nan 0.000 0.432 166 E N -1.354 118.744 120.200 -0.170 0.000 2.076 166 E HA -0.146 5.099 4.350 1.492 0.000 0.190 166 E C 2.156 178.567 176.600 -0.314 0.000 0.979 166 E CA 0.829 57.086 56.400 -0.239 0.000 0.807 166 E CB -0.053 29.566 29.700 -0.134 0.000 0.761 166 E HN 0.489 nan 8.360 nan 0.000 0.454 167 A N 1.309 123.914 122.820 -0.359 0.000 1.865 167 A HA -0.306 4.910 4.320 1.492 0.000 0.217 167 A C 2.191 179.376 177.584 -0.665 0.000 1.191 167 A CA 1.938 53.532 52.037 -0.739 0.000 0.623 167 A CB -0.876 17.553 19.000 -0.951 0.000 0.826 167 A HN 0.452 nan 8.150 nan 0.000 0.444 168 Q N -0.656 118.965 119.800 -0.299 0.000 2.077 168 Q HA -0.312 4.923 4.340 1.492 0.000 0.206 168 Q C 2.239 178.213 176.000 -0.042 0.000 0.989 168 Q CA 2.250 58.033 55.803 -0.033 0.000 0.853 168 Q CB -0.209 28.523 28.738 -0.009 0.000 0.907 168 Q HN 0.816 nan 8.270 nan 0.000 0.418 169 Q N -1.103 118.595 119.800 -0.170 0.000 2.079 169 Q HA -0.180 5.056 4.340 1.492 0.000 0.200 169 Q C 1.879 177.784 176.000 -0.158 0.000 0.974 169 Q CA 1.663 57.351 55.803 -0.191 0.000 0.840 169 Q CB -0.124 28.440 28.738 -0.289 0.000 0.898 169 Q HN 0.649 nan 8.270 nan 0.000 0.430 170 H N -1.351 117.681 119.070 -0.064 0.000 2.389 170 H HA -0.136 5.316 4.556 1.494 0.000 0.299 170 H C 1.417 176.818 175.328 0.123 0.000 1.081 170 H CA 0.751 56.810 56.048 0.018 0.000 1.345 170 H CB 0.142 29.920 29.762 0.026 0.000 1.393 170 H HN 0.316 nan 8.280 nan 0.000 0.520 171 W N 0.589 121.967 121.300 0.130 0.000 2.436 171 W HA -0.000 5.554 4.660 1.491 0.000 0.284 171 W C 1.785 178.328 176.519 0.040 0.000 1.225 171 W CA 0.609 58.010 57.345 0.092 0.000 1.271 171 W CB -0.666 28.838 29.460 0.073 0.000 1.114 171 W HN 0.223 nan 8.180 nan 0.000 0.559 172 L N -0.161 121.191 121.223 0.214 0.000 2.217 172 L HA -0.123 5.112 4.340 1.492 0.000 0.211 172 L C 2.608 179.477 176.870 -0.002 0.000 1.107 172 L CA 0.926 55.819 54.840 0.087 0.000 0.783 172 L CB -0.558 41.523 42.059 0.036 0.000 0.919 172 L HN -0.210 nan 8.230 nan 0.000 0.442 173 R N 0.578 121.025 120.500 -0.089 0.000 2.062 173 R HA -0.015 5.221 4.340 1.492 0.000 0.226 173 R C 2.264 178.435 176.300 -0.216 0.000 1.125 173 R CA 1.527 57.448 56.100 -0.297 0.000 0.966 173 R CB -0.608 29.237 30.300 -0.759 0.000 0.861 173 R HN 0.224 nan 8.270 nan 0.000 0.433 174 A N 1.381 124.172 122.820 -0.049 0.000 1.908 174 A HA -0.185 5.030 4.320 1.492 0.000 0.218 174 A C 2.217 179.886 177.584 0.142 0.000 1.181 174 A CA 1.640 53.723 52.037 0.075 0.000 0.627 174 A CB -0.708 18.474 19.000 0.304 0.000 0.818 174 A HN 0.353 nan 8.150 nan 0.000 0.445 175 R N -0.064 120.552 120.500 0.194 0.000 2.091 175 R HA -0.191 5.045 4.340 1.492 0.000 0.238 175 R C 1.272 177.653 176.300 0.135 0.000 1.136 175 R CA 2.164 58.384 56.100 0.201 0.000 0.959 175 R CB -0.653 29.723 30.300 0.127 0.000 0.856 175 R HN 0.441 nan 8.270 nan 0.000 0.437 176 D N 0.562 120.991 120.400 0.048 0.000 2.117 176 D HA -0.120 5.415 4.640 1.492 0.000 0.197 176 D C 2.013 178.315 176.300 0.003 0.000 0.987 176 D CA 1.403 55.411 54.000 0.012 0.000 0.829 176 D CB -0.199 40.580 40.800 -0.034 0.000 0.961 176 D HN 0.344 nan 8.370 nan 0.000 0.460 177 I N -0.176 120.364 120.570 -0.051 0.000 2.202 177 I HA -0.230 4.835 4.170 1.492 0.000 0.242 177 I C 1.946 178.033 176.117 -0.050 0.000 1.091 177 I CA 0.657 61.898 61.300 -0.098 0.000 1.368 177 I CB -0.251 37.634 38.000 -0.191 0.000 1.058 177 I HN -0.114 nan 8.210 nan 0.000 0.410 178 F N 1.322 121.294 119.950 0.036 0.000 2.250 178 F HA -0.186 5.235 4.527 1.489 0.000 0.301 178 F C 2.560 178.372 175.800 0.019 0.000 1.077 178 F CA 1.107 59.125 58.000 0.031 0.000 1.348 178 F CB -0.925 38.094 39.000 0.032 0.000 1.040 178 F HN 0.019 nan 8.300 nan 0.000 0.509 179 A N -0.183 122.754 122.820 0.196 0.000 1.929 179 A HA -0.145 5.071 4.320 1.492 0.000 0.216 179 A C 2.148 179.779 177.584 0.079 0.000 1.176 179 A CA 1.460 53.564 52.037 0.111 0.000 0.628 179 A CB -0.549 18.496 19.000 0.075 0.000 0.816 179 A HN 0.424 nan 8.150 nan 0.000 0.444 180 E N -0.408 119.830 120.200 0.063 0.000 2.107 180 E HA -0.099 5.146 4.350 1.492 0.000 0.191 180 E C 1.238 177.869 176.600 0.051 0.000 0.982 180 E CA 0.652 57.077 56.400 0.041 0.000 0.809 180 E CB -0.213 29.500 29.700 0.021 0.000 0.756 180 E HN 0.384 nan 8.360 nan 0.000 0.459 181 L N 1.093 122.361 121.223 0.076 0.000 2.633 181 L HA -0.043 5.192 4.340 1.492 0.000 0.235 181 L C 0.455 177.382 176.870 0.095 0.000 1.163 181 L CA 1.087 55.983 54.840 0.092 0.000 0.859 181 L CB -0.962 41.184 42.059 0.145 0.000 0.973 181 L HN 0.138 nan 8.230 nan 0.000 0.451 182 E N -0.530 119.722 120.200 0.086 0.000 2.586 182 E HA -0.268 4.977 4.350 1.492 0.000 0.259 182 E C 0.106 176.744 176.600 0.064 0.000 1.107 182 E CA 0.612 57.051 56.400 0.065 0.000 0.754 182 E CB -0.907 28.818 29.700 0.042 0.000 1.335 182 E HN 0.357 nan 8.360 nan 0.000 0.411 183 D N 0.209 120.668 120.400 0.099 0.000 2.494 183 D HA 0.106 5.641 4.640 1.492 0.000 0.217 183 D C 1.058 177.356 176.300 -0.004 0.000 1.153 183 D CA 0.527 54.557 54.000 0.051 0.000 0.954 183 D CB 0.416 41.269 40.800 0.087 0.000 1.034 183 D HN 0.173 nan 8.370 nan 0.000 0.518 184 S N 2.272 117.966 115.700 -0.010 0.000 2.453 184 S HA -0.087 5.278 4.470 1.492 0.000 0.231 184 S C 1.492 176.057 174.600 -0.058 0.000 1.005 184 S CA 0.361 58.549 58.200 -0.021 0.000 0.949 184 S CB 0.131 63.325 63.200 -0.010 0.000 0.774 184 S HN 0.409 nan 8.310 nan 0.000 0.510 185 E N 1.648 121.799 120.200 -0.082 0.000 2.047 185 E HA -0.015 5.231 4.350 1.492 0.000 0.191 185 E C 2.414 178.904 176.600 -0.183 0.000 0.987 185 E CA 1.139 57.475 56.400 -0.107 0.000 0.799 185 E CB -0.430 29.216 29.700 -0.090 0.000 0.752 185 E HN 0.664 nan 8.360 nan 0.000 0.449 186 A N 0.874 123.502 122.820 -0.320 0.000 1.933 186 A HA -0.133 5.083 4.320 1.492 0.000 0.218 186 A C 2.524 179.916 177.584 -0.320 0.000 1.175 186 A CA 1.267 52.965 52.037 -0.564 0.000 0.628 186 A CB -0.662 17.448 19.000 -1.483 0.000 0.814 186 A HN 0.131 nan 8.150 nan 0.000 0.444 187 V N 0.815 120.639 119.914 -0.151 0.000 2.255 187 V HA -0.312 4.703 4.120 1.492 0.000 0.247 187 V C 2.455 178.516 176.094 -0.055 0.000 1.051 187 V CA 2.461 64.748 62.300 -0.022 0.000 1.018 187 V CB -1.146 30.689 31.823 0.019 0.000 0.641 187 V HN 0.768 nan 8.190 nan 0.000 0.445 188 N N 0.230 118.887 118.700 -0.072 0.000 2.069 188 N HA -0.221 5.414 4.740 1.492 0.000 0.191 188 N C 1.846 177.298 175.510 -0.096 0.000 1.031 188 N CA 2.022 55.030 53.050 -0.070 0.000 0.852 188 N CB -0.196 38.254 38.487 -0.061 0.000 1.018 188 N HN 0.568 nan 8.380 nan 0.000 0.423 189 E N -0.537 119.588 120.200 -0.124 0.000 2.110 189 E HA -0.111 5.134 4.350 1.492 0.000 0.193 189 E C 0.506 176.984 176.600 -0.203 0.000 0.988 189 E CA 0.353 56.665 56.400 -0.147 0.000 0.804 189 E CB -0.024 29.587 29.700 -0.148 0.000 0.745 189 E HN 0.365 nan 8.360 nan 0.000 0.458 193 R N 1.138 121.415 120.500 -0.372 0.000 2.115 193 R HA 0.002 5.238 4.340 1.492 0.000 0.239 193 R C 2.274 178.347 176.300 -0.378 0.000 1.133 193 R CA 1.864 57.560 56.100 -0.672 0.000 0.935 193 R CB -0.660 28.690 30.300 -1.585 0.000 0.853 193 R HN 0.308 nan 8.270 nan 0.000 0.433 194 L N 0.529 121.612 121.223 -0.234 0.000 2.046 194 L HA -0.205 5.031 4.340 1.492 0.000 0.208 194 L C 1.913 178.815 176.870 0.055 0.000 1.077 194 L CA 1.182 56.056 54.840 0.058 0.000 0.747 194 L CB -0.368 41.731 42.059 0.067 0.000 0.896 194 L HN 0.229 nan 8.230 nan 0.000 0.432 195 N N -0.041 118.658 118.700 -0.002 0.000 2.354 195 N HA -0.072 5.563 4.740 1.492 0.000 0.179 195 N C 1.726 177.250 175.510 0.024 0.000 1.021 195 N CA 1.152 54.208 53.050 0.010 0.000 0.887 195 N CB -0.372 38.113 38.487 -0.003 0.000 0.974 195 N HN 0.291 nan 8.380 nan 0.000 0.437 196 G N -0.048 108.762 108.800 0.016 0.000 2.708 196 G HA2 -0.111 4.744 3.960 1.492 0.000 0.210 196 G HA3 -0.111 4.744 3.960 1.492 0.000 0.210 196 G C 1.204 176.152 174.900 0.080 0.000 1.141 196 G CA -0.027 45.097 45.100 0.040 0.000 0.788 196 G HN 0.252 nan 8.290 nan 0.000 0.531 197 L N -0.263 121.019 121.223 0.098 0.000 2.627 197 L HA 0.335 5.571 4.340 1.492 0.000 0.233 197 L C 1.111 178.009 176.870 0.047 0.000 1.144 197 L CA 0.138 55.046 54.840 0.114 0.000 0.892 197 L CB 0.108 42.263 42.059 0.160 0.000 1.039 197 L HN 0.044 nan 8.230 nan 0.000 0.442 198 E N -1.360 118.857 120.200 0.028 0.000 2.790 198 E HA 0.197 5.443 4.350 1.492 0.000 0.256 198 E C -0.045 176.582 176.600 0.045 0.000 1.246 198 E CA -0.434 55.941 56.400 -0.042 0.000 1.041 198 E CB 0.365 30.030 29.700 -0.059 0.000 1.272 198 E HN 0.253 nan 8.360 nan 0.000 0.603 199 H N 0.000 119.084 119.070 0.024 0.000 2.539 199 H HA 0.000 5.451 4.556 1.492 0.000 0.296 199 H CA 0.000 56.060 56.048 0.020 0.000 1.023 199 H CB 0.000 29.771 29.762 0.015 0.000 1.292 199 H HN 0.000 nan 8.280 nan 0.000 0.496