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 1pt9_1_A DATA FIRST_RESID 23 DATA SEQUENCE PMEISGTHTE INLDNAIDMI REANSIIITP GYGLCAAKAQ YPIADLVKML DATA SEQUENCE TEQGKKVRFG IHPVAGRMPG QLNVLLAEAG VPYDIVLEMD EINHDFPDTD DATA SEQUENCE LVLVIGANDT VNSAAQEDPN SIIAGMPVLE VWKSKQVIVM KRSLGVGYAA DATA SEQUENCE VDNPIFYKPN TAMLLGDAKK TCDALQAKVR ES 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.294 177.300 -0.011 0.000 1.155 23 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 23 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 24 M N 1.609 121.202 119.600 -0.012 0.000 2.664 24 M HA 0.759 5.240 4.480 0.002 0.000 0.314 24 M C -0.974 175.316 176.300 -0.017 0.000 1.200 24 M CA -0.150 55.141 55.300 -0.015 0.000 0.916 24 M CB 2.121 34.711 32.600 -0.016 0.000 1.717 24 M HN 0.271 nan 8.290 nan 0.000 0.470 25 E N 2.415 122.603 120.200 -0.020 0.000 2.388 25 E HA 0.605 4.956 4.350 0.002 0.000 0.282 25 E C -1.851 174.731 176.600 -0.030 0.000 1.026 25 E CA -0.915 55.471 56.400 -0.023 0.000 0.820 25 E CB 1.422 31.110 29.700 -0.019 0.000 1.226 25 E HN 0.762 nan 8.360 nan 0.000 0.432 26 I N 1.737 122.284 120.570 -0.038 0.000 2.752 26 I HA 0.587 4.758 4.170 0.002 0.000 0.295 26 I C -1.472 174.607 176.117 -0.063 0.000 1.219 26 I CA -0.410 60.858 61.300 -0.053 0.000 1.030 26 I CB 2.120 40.082 38.000 -0.064 0.000 1.259 26 I HN 0.898 nan 8.210 nan 0.000 0.423 27 S N 4.385 120.042 115.700 -0.072 0.000 2.709 27 S HA 0.990 5.461 4.470 0.002 0.000 0.302 27 S C -0.513 174.006 174.600 -0.135 0.000 1.127 27 S CA -0.551 57.602 58.200 -0.077 0.000 0.905 27 S CB 1.938 65.115 63.200 -0.038 0.000 1.151 27 S HN 1.005 nan 8.310 nan 0.000 0.510 28 G N -0.127 108.589 108.800 -0.140 0.000 2.719 28 G HA2 0.588 4.549 3.960 0.002 0.000 0.298 28 G HA3 0.588 4.549 3.960 0.002 0.000 0.298 28 G C -1.459 173.474 174.900 0.056 0.000 1.411 28 G CA -0.643 44.315 45.100 -0.237 0.000 0.991 28 G HN 0.736 nan 8.290 nan 0.000 0.509 29 T N 2.156 116.820 114.554 0.185 0.000 2.809 29 T HA 0.591 4.942 4.350 0.002 0.000 0.284 29 T C -0.414 174.498 174.700 0.354 0.000 0.992 29 T CA -0.604 61.628 62.100 0.220 0.000 0.957 29 T CB 0.931 69.852 68.868 0.090 0.000 0.942 29 T HN 0.775 nan 8.240 nan 0.000 0.439 30 H N 0.714 119.912 119.070 0.214 0.000 2.771 30 H HA 0.765 5.322 4.556 0.002 0.000 0.367 30 H C -0.838 174.512 175.328 0.038 0.000 1.172 30 H CA -0.875 55.233 56.048 0.100 0.000 1.186 30 H CB 1.653 31.414 29.762 -0.002 0.000 1.790 30 H HN 0.614 nan 8.280 nan 0.000 0.556 31 T N -0.389 114.127 114.554 -0.064 0.000 2.885 31 T HA 0.516 4.867 4.350 0.002 0.000 0.285 31 T C -0.570 174.126 174.700 -0.006 0.000 1.019 31 T CA -0.982 61.050 62.100 -0.113 0.000 1.010 31 T CB 2.095 70.941 68.868 -0.038 0.000 1.022 31 T HN 0.704 nan 8.240 nan 0.000 0.466 32 E N 2.225 122.404 120.200 -0.036 0.000 2.210 32 E HA 0.605 4.956 4.350 0.002 0.000 0.266 32 E C -0.201 176.396 176.600 -0.005 0.000 0.883 32 E CA -0.977 55.433 56.400 0.016 0.000 0.761 32 E CB 2.290 32.012 29.700 0.037 0.000 1.156 32 E HN 0.817 nan 8.360 nan 0.000 0.412 33 I N -0.667 119.903 120.570 0.000 0.000 3.100 33 I HA 0.553 4.724 4.170 0.002 0.000 0.312 33 I C -0.468 175.647 176.117 -0.003 0.000 1.063 33 I CA -1.112 60.186 61.300 -0.003 0.000 1.031 33 I CB 1.611 39.611 38.000 -0.001 0.000 1.243 33 I HN 0.408 nan 8.210 nan 0.000 0.483 34 N N 1.755 120.453 118.700 -0.004 0.000 2.518 34 N HA 0.284 5.025 4.740 0.002 0.000 0.284 34 N C 0.293 175.802 175.510 -0.003 0.000 1.230 34 N CA -0.907 52.141 53.050 -0.003 0.000 0.941 34 N CB 0.831 39.316 38.487 -0.003 0.000 1.219 34 N HN 0.769 nan 8.380 nan 0.000 0.560 35 L N 0.348 121.569 121.223 -0.003 0.000 1.990 35 L HA -0.199 4.142 4.340 0.002 0.000 0.213 35 L C 1.021 177.890 176.870 -0.001 0.000 1.072 35 L CA 2.103 56.942 54.840 -0.002 0.000 0.755 35 L CB -1.036 41.023 42.059 -0.001 0.000 0.889 35 L HN 0.684 nan 8.230 nan 0.000 0.432 36 D N -0.995 119.405 120.400 -0.001 0.000 2.116 36 D HA -0.235 4.406 4.640 0.002 0.000 0.193 36 D C 2.023 178.322 176.300 -0.001 0.000 0.998 36 D CA 1.371 55.370 54.000 -0.001 0.000 0.836 36 D CB -0.346 40.453 40.800 -0.001 0.000 0.951 36 D HN 0.321 nan 8.370 nan 0.000 0.449 37 N N 0.374 119.073 118.700 -0.001 0.000 2.166 37 N HA -0.113 4.628 4.740 0.002 0.000 0.186 37 N C 1.606 177.115 175.510 -0.001 0.000 1.019 37 N CA 1.386 54.435 53.050 -0.001 0.000 0.856 37 N CB -0.236 38.250 38.487 -0.001 0.000 0.993 37 N HN 0.174 nan 8.380 nan 0.000 0.426 38 A N 0.705 123.524 122.820 -0.001 0.000 1.877 38 A HA -0.090 4.231 4.320 0.002 0.000 0.216 38 A C 2.278 179.860 177.584 -0.002 0.000 1.186 38 A CA 1.191 53.227 52.037 -0.002 0.000 0.620 38 A CB -0.736 18.262 19.000 -0.003 0.000 0.822 38 A HN 0.269 nan 8.150 nan 0.000 0.443 39 I N 0.693 121.262 120.570 -0.002 0.000 2.335 39 I HA -0.250 3.921 4.170 0.002 0.000 0.251 39 I C 1.813 177.929 176.117 -0.002 0.000 1.129 39 I CA 1.600 62.899 61.300 -0.002 0.000 1.402 39 I CB -0.437 37.562 38.000 -0.001 0.000 1.069 39 I HN 0.272 nan 8.210 nan 0.000 0.424 40 D N 0.100 120.499 120.400 -0.001 0.000 2.084 40 D HA -0.175 4.466 4.640 0.002 0.000 0.194 40 D C 2.346 178.646 176.300 -0.001 0.000 0.990 40 D CA 1.483 55.483 54.000 -0.000 0.000 0.826 40 D CB -0.303 40.497 40.800 0.000 0.000 0.971 40 D HN 0.295 nan 8.370 nan 0.000 0.453 41 M N 0.020 119.620 119.600 -0.000 0.000 2.149 41 M HA -0.122 4.359 4.480 0.002 0.000 0.261 41 M C 2.278 178.576 176.300 -0.003 0.000 1.064 41 M CA 1.105 56.405 55.300 0.000 0.000 1.102 41 M CB -0.196 32.406 32.600 0.002 0.000 1.369 41 M HN 0.008 nan 8.290 nan 0.000 0.408 42 I N -0.739 119.828 120.570 -0.006 0.000 2.233 42 I HA -0.207 3.964 4.170 0.002 0.000 0.243 42 I C 2.616 178.728 176.117 -0.009 0.000 1.093 42 I CA 0.873 62.167 61.300 -0.010 0.000 1.380 42 I CB -0.399 37.593 38.000 -0.012 0.000 1.067 42 I HN 0.213 nan 8.210 nan 0.000 0.413 43 R N 0.745 121.242 120.500 -0.006 0.000 2.189 43 R HA -0.126 4.215 4.340 0.002 0.000 0.218 43 R C 1.909 178.206 176.300 -0.003 0.000 1.074 43 R CA 0.963 57.060 56.100 -0.004 0.000 0.991 43 R CB -0.407 29.891 30.300 -0.002 0.000 0.883 43 R HN 0.515 nan 8.270 nan 0.000 0.457 44 E N -0.132 120.066 120.200 -0.003 0.000 2.190 44 E HA 0.078 4.429 4.350 0.002 0.000 0.191 44 E C -0.123 176.476 176.600 -0.002 0.000 0.978 44 E CA 0.086 56.486 56.400 -0.001 0.000 0.839 44 E CB 0.228 29.928 29.700 0.001 0.000 0.787 44 E HN 0.145 nan 8.360 nan 0.000 0.473 45 A N 1.130 123.948 122.820 -0.003 0.000 2.425 45 A HA 0.131 4.452 4.320 0.002 0.000 0.249 45 A C 0.461 178.040 177.584 -0.008 0.000 1.084 45 A CA -0.373 51.661 52.037 -0.004 0.000 0.781 45 A CB 0.467 19.464 19.000 -0.006 0.000 1.019 45 A HN 0.292 nan 8.150 nan 0.000 0.490 46 N N 0.210 118.906 118.700 -0.007 0.000 2.368 46 N HA -0.002 4.739 4.740 0.002 0.000 0.178 46 N C 0.348 175.849 175.510 -0.014 0.000 1.021 46 N CA 1.302 54.347 53.050 -0.009 0.000 0.875 46 N CB 0.072 38.556 38.487 -0.006 0.000 1.020 46 N HN 0.745 nan 8.380 nan 0.000 0.433 47 S N 0.721 116.412 115.700 -0.015 0.000 2.478 47 S HA 0.678 5.149 4.470 0.002 0.000 0.312 47 S C -0.340 174.245 174.600 -0.026 0.000 1.094 47 S CA -0.775 57.411 58.200 -0.023 0.000 1.081 47 S CB 1.313 64.500 63.200 -0.022 0.000 1.007 47 S HN 0.050 nan 8.310 nan 0.000 0.475 48 I N 2.978 123.522 120.570 -0.045 0.000 2.646 48 I HA 0.548 4.719 4.170 0.002 0.000 0.299 48 I C -0.752 175.317 176.117 -0.080 0.000 1.036 48 I CA -1.089 60.179 61.300 -0.054 0.000 1.074 48 I CB 2.036 39.991 38.000 -0.075 0.000 1.258 48 I HN 0.594 nan 8.210 nan 0.000 0.430 49 I N 5.961 126.502 120.570 -0.049 0.000 2.499 49 I HA 0.427 4.598 4.170 0.002 0.000 0.288 49 I C -0.785 175.305 176.117 -0.046 0.000 1.048 49 I CA -0.446 60.825 61.300 -0.048 0.000 1.062 49 I CB 2.212 40.243 38.000 0.051 0.000 1.238 49 I HN 0.346 nan 8.210 nan 0.000 0.426 50 I N 5.369 125.831 120.570 -0.180 0.000 2.339 50 I HA 0.253 4.424 4.170 0.002 0.000 0.290 50 I C 0.165 176.307 176.117 0.042 0.000 0.994 50 I CA -0.376 60.823 61.300 -0.169 0.000 1.191 50 I CB 1.743 39.425 38.000 -0.530 0.000 1.343 50 I HN 0.536 nan 8.210 nan 0.000 0.458 51 T N 4.581 119.199 114.554 0.107 0.000 2.947 51 T HA 0.483 4.834 4.350 0.002 0.000 0.337 51 T C -2.460 172.327 174.700 0.145 0.000 1.139 51 T CA -2.036 60.161 62.100 0.163 0.000 0.992 51 T CB 0.951 69.912 68.868 0.154 0.000 1.043 51 T HN 0.261 nan 8.240 nan 0.000 0.498 52 P HA 0.658 nan 4.420 nan 0.000 0.281 52 P C 0.117 177.474 177.300 0.096 0.000 1.264 52 P CA -0.122 63.055 63.100 0.128 0.000 0.824 52 P CB 1.828 33.612 31.700 0.140 0.000 1.092 53 G N -0.738 108.106 108.800 0.073 0.000 2.815 53 G HA2 0.145 4.106 3.960 0.002 0.000 0.305 53 G HA3 0.145 4.106 3.960 0.002 0.000 0.305 53 G C -0.176 174.777 174.900 0.089 0.000 1.277 53 G CA -0.475 44.676 45.100 0.085 0.000 0.795 53 G HN 0.428 nan 8.290 nan 0.000 0.528 54 Y N 0.754 121.063 120.300 0.014 0.000 2.193 54 Y HA -0.140 4.411 4.550 0.002 0.000 0.285 54 Y C 2.508 178.421 175.900 0.022 0.000 1.166 54 Y CA 2.861 60.970 58.100 0.015 0.000 1.181 54 Y CB -0.213 38.262 38.460 0.025 0.000 0.976 54 Y HN 0.483 nan 8.280 nan 0.000 0.520 55 G N 0.571 109.289 108.800 -0.136 0.000 2.440 55 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 55 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 55 G C 1.647 176.429 174.900 -0.196 0.000 1.154 55 G CA 1.042 46.014 45.100 -0.213 0.000 0.767 55 G HN 0.537 nan 8.290 nan 0.000 0.552 56 L N 0.110 121.269 121.223 -0.107 0.000 2.131 56 L HA -0.100 4.241 4.340 0.002 0.000 0.210 56 L C 2.817 179.618 176.870 -0.115 0.000 1.092 56 L CA 1.412 56.207 54.840 -0.076 0.000 0.759 56 L CB -0.254 41.789 42.059 -0.026 0.000 0.903 56 L HN 0.296 nan 8.230 nan 0.000 0.435 57 C N -0.440 118.762 119.300 -0.163 0.000 2.473 57 C HA -0.062 4.399 4.460 0.002 0.000 0.279 57 C C 3.057 177.931 174.990 -0.193 0.000 1.250 57 C CA 0.593 59.518 59.018 -0.154 0.000 1.713 57 C CB -1.424 26.243 27.740 -0.122 0.000 2.066 57 C HN 0.710 nan 8.230 nan 0.000 0.474 58 A N 0.586 123.175 122.820 -0.386 0.000 1.958 58 A HA -0.064 4.257 4.320 0.002 0.000 0.221 58 A C 2.224 179.716 177.584 -0.153 0.000 1.178 58 A CA 2.411 54.257 52.037 -0.318 0.000 0.642 58 A CB -0.781 17.903 19.000 -0.526 0.000 0.816 58 A HN 0.676 nan 8.150 nan 0.000 0.453 59 A N -2.074 120.665 122.820 -0.135 0.000 2.132 59 A HA 0.247 4.568 4.320 0.002 0.000 0.213 59 A C 0.888 178.461 177.584 -0.018 0.000 1.154 59 A CA 0.858 52.858 52.037 -0.062 0.000 0.753 59 A CB -0.039 18.930 19.000 -0.053 0.000 0.826 59 A HN 0.370 nan 8.150 nan 0.000 0.469 60 K N -1.885 118.502 120.400 -0.021 0.000 3.162 60 K HA -0.206 4.115 4.320 0.002 0.000 0.268 60 K C 0.479 177.126 176.600 0.079 0.000 1.062 60 K CA 0.823 57.135 56.287 0.042 0.000 0.769 60 K CB -2.545 30.010 32.500 0.092 0.000 1.274 60 K HN 0.831 nan 8.250 nan 0.000 0.478 61 A N 0.287 123.116 122.820 0.015 0.000 2.370 61 A HA 0.084 4.405 4.320 0.002 0.000 0.238 61 A C 1.853 179.427 177.584 -0.017 0.000 1.289 61 A CA 0.168 52.223 52.037 0.030 0.000 0.885 61 A CB 0.098 19.107 19.000 0.015 0.000 0.961 61 A HN 0.414 nan 8.150 nan 0.000 0.499 62 Q N -0.662 119.051 119.800 -0.145 0.000 2.061 62 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 62 Q C 1.265 177.087 176.000 -0.296 0.000 0.984 62 Q CA 2.253 57.870 55.803 -0.309 0.000 0.846 62 Q CB -0.725 27.662 28.738 -0.584 0.000 0.902 62 Q HN 0.797 nan 8.270 nan 0.000 0.421 63 Y N 0.925 121.221 120.300 -0.007 0.000 2.070 63 Y HA -0.171 4.380 4.550 0.002 0.000 0.280 63 Y C -0.420 175.490 175.900 0.017 0.000 1.148 63 Y CA 1.371 59.472 58.100 0.002 0.000 1.125 63 Y CB -2.101 36.357 38.460 -0.004 0.000 0.975 63 Y HN 0.190 nan 8.280 nan 0.000 0.492 64 P HA -0.193 nan 4.420 nan 0.000 0.215 64 P C 1.785 179.134 177.300 0.080 0.000 1.153 64 P CA 1.628 64.790 63.100 0.104 0.000 0.853 64 P CB -0.075 31.675 31.700 0.082 0.000 0.788 65 I N 0.067 120.683 120.570 0.077 0.000 2.493 65 I HA -0.120 4.051 4.170 0.002 0.000 0.254 65 I C 2.238 178.438 176.117 0.138 0.000 1.160 65 I CA 0.967 62.325 61.300 0.098 0.000 1.445 65 I CB -0.981 37.098 38.000 0.132 0.000 1.086 65 I HN -0.136 nan 8.210 nan 0.000 0.433 66 A N -0.251 122.635 122.820 0.111 0.000 1.897 66 A HA -0.143 4.178 4.320 0.002 0.000 0.215 66 A C 1.991 179.632 177.584 0.095 0.000 1.181 66 A CA 1.715 53.819 52.037 0.111 0.000 0.620 66 A CB -0.731 18.281 19.000 0.021 0.000 0.821 66 A HN 0.420 nan 8.150 nan 0.000 0.443 67 D N -0.257 120.193 120.400 0.083 0.000 2.097 67 D HA -0.134 4.507 4.640 0.002 0.000 0.195 67 D C 1.859 178.192 176.300 0.055 0.000 0.989 67 D CA 1.234 55.275 54.000 0.068 0.000 0.827 67 D CB -0.464 40.376 40.800 0.067 0.000 0.966 67 D HN 0.312 nan 8.370 nan 0.000 0.456 68 L N 0.650 121.904 121.223 0.052 0.000 1.989 68 L HA -0.171 4.170 4.340 0.002 0.000 0.211 68 L C 2.298 179.183 176.870 0.025 0.000 1.071 68 L CA 1.353 56.212 54.840 0.032 0.000 0.749 68 L CB -0.478 41.595 42.059 0.023 0.000 0.890 68 L HN -0.104 nan 8.230 nan 0.000 0.431 69 V N -0.196 119.741 119.914 0.039 0.000 2.469 69 V HA -0.334 3.787 4.120 0.002 0.000 0.251 69 V C 2.632 178.750 176.094 0.040 0.000 1.064 69 V CA 2.075 64.390 62.300 0.026 0.000 1.066 69 V CB -0.789 31.083 31.823 0.082 0.000 0.667 69 V HN 0.517 nan 8.190 nan 0.000 0.461 70 K N -0.295 120.137 120.400 0.053 0.000 2.002 70 K HA -0.172 4.149 4.320 0.002 0.000 0.209 70 K C 2.254 178.872 176.600 0.030 0.000 1.048 70 K CA 1.790 58.104 56.287 0.046 0.000 0.930 70 K CB -0.187 32.342 32.500 0.048 0.000 0.714 70 K HN 0.357 nan 8.250 nan 0.000 0.438 71 M N 0.845 120.460 119.600 0.025 0.000 2.080 71 M HA -0.205 4.276 4.480 0.002 0.000 0.260 71 M C 2.189 178.494 176.300 0.010 0.000 1.068 71 M CA 1.607 56.917 55.300 0.017 0.000 1.109 71 M CB -0.352 32.257 32.600 0.015 0.000 1.342 71 M HN 0.170 nan 8.290 nan 0.000 0.405 72 L N -0.749 120.477 121.223 0.004 0.000 2.191 72 L HA -0.178 4.163 4.340 0.002 0.000 0.212 72 L C 2.317 179.185 176.870 -0.004 0.000 1.103 72 L CA 1.096 55.933 54.840 -0.005 0.000 0.769 72 L CB -0.949 41.099 42.059 -0.018 0.000 0.908 72 L HN 0.345 nan 8.230 nan 0.000 0.438 73 T N -1.171 113.385 114.554 0.003 0.000 2.985 73 T HA -0.100 4.251 4.350 0.002 0.000 0.266 73 T C 1.514 176.219 174.700 0.009 0.000 1.076 73 T CA 0.811 62.915 62.100 0.007 0.000 1.135 73 T CB -0.056 68.822 68.868 0.018 0.000 0.890 73 T HN 0.387 nan 8.240 nan 0.000 0.480 74 E N 0.885 121.092 120.200 0.011 0.000 2.502 74 E HA 0.030 4.381 4.350 0.002 0.000 0.194 74 E C 1.235 177.839 176.600 0.007 0.000 1.062 74 E CA 0.337 56.743 56.400 0.010 0.000 0.867 74 E CB 0.199 29.907 29.700 0.013 0.000 0.888 74 E HN 0.292 nan 8.360 nan 0.000 0.510 75 Q N -0.600 119.203 119.800 0.004 0.000 2.175 75 Q HA 0.150 4.491 4.340 0.002 0.000 0.225 75 Q C 0.883 176.883 176.000 -0.000 0.000 0.837 75 Q CA 0.247 56.051 55.803 0.002 0.000 1.032 75 Q CB 1.290 30.028 28.738 0.001 0.000 1.137 75 Q HN 0.379 nan 8.270 nan 0.000 0.483 76 G N 1.377 110.177 108.800 0.001 0.000 2.184 76 G HA2 -0.318 3.643 3.960 0.002 0.000 0.264 76 G HA3 -0.318 3.643 3.960 0.002 0.000 0.264 76 G C 0.231 175.128 174.900 -0.004 0.000 0.975 76 G CA 0.341 45.441 45.100 -0.001 0.000 0.642 76 G HN 0.287 nan 8.290 nan 0.000 0.536 77 K N 0.453 120.849 120.400 -0.007 0.000 2.237 77 K HA 0.338 4.659 4.320 0.002 0.000 0.270 77 K C 0.400 176.990 176.600 -0.017 0.000 1.015 77 K CA -0.276 56.003 56.287 -0.013 0.000 0.949 77 K CB 0.938 33.428 32.500 -0.017 0.000 0.976 77 K HN 0.188 nan 8.250 nan 0.000 0.472 78 K N 3.091 123.478 120.400 -0.022 0.000 2.266 78 K HA 0.175 4.496 4.320 0.002 0.000 0.274 78 K C -1.257 175.315 176.600 -0.046 0.000 1.090 78 K CA -0.404 55.867 56.287 -0.027 0.000 0.925 78 K CB 0.525 33.009 32.500 -0.026 0.000 1.225 78 K HN 0.260 nan 8.250 nan 0.000 0.458 79 V N 5.612 125.494 119.914 -0.053 0.000 2.409 79 V HA 0.504 4.625 4.120 0.002 0.000 0.291 79 V C -0.315 175.714 176.094 -0.108 0.000 1.020 79 V CA -0.832 61.406 62.300 -0.104 0.000 0.848 79 V CB 1.376 33.130 31.823 -0.115 0.000 0.990 79 V HN 0.787 nan 8.190 nan 0.000 0.430 80 R N 3.148 123.554 120.500 -0.157 0.000 2.808 80 R HA 0.698 5.039 4.340 0.002 0.000 0.272 80 R C -1.658 174.543 176.300 -0.165 0.000 0.995 80 R CA -0.702 55.351 56.100 -0.078 0.000 0.917 80 R CB 2.392 32.670 30.300 -0.036 0.000 1.217 80 R HN 0.493 nan 8.270 nan 0.000 0.471 81 F N -0.319 119.613 119.950 -0.031 0.000 2.432 81 F HA 0.555 5.083 4.527 0.002 0.000 0.329 81 F C 1.011 176.798 175.800 -0.021 0.000 1.076 81 F CA -0.602 57.388 58.000 -0.016 0.000 1.018 81 F CB 1.920 40.905 39.000 -0.026 0.000 1.201 81 F HN 0.562 nan 8.300 nan 0.000 0.489 82 G N 3.726 112.648 108.800 0.204 0.000 2.660 82 G HA2 0.573 4.534 3.960 0.002 0.000 0.305 82 G HA3 0.573 4.534 3.960 0.002 0.000 0.305 82 G C -1.055 173.943 174.900 0.163 0.000 1.329 82 G CA -0.448 44.733 45.100 0.135 0.000 1.000 82 G HN 0.376 nan 8.290 nan 0.000 0.514 83 I N 3.070 123.705 120.570 0.109 0.000 2.315 83 I HA 0.222 4.393 4.170 0.002 0.000 0.291 83 I C 0.262 176.440 176.117 0.103 0.000 1.006 83 I CA -0.846 60.514 61.300 0.100 0.000 1.265 83 I CB 1.141 39.165 38.000 0.040 0.000 1.387 83 I HN 0.442 nan 8.210 nan 0.000 0.475 84 H N 9.079 128.181 119.070 0.053 0.000 2.683 84 H HA 0.167 4.724 4.556 0.002 0.000 0.339 84 H C -1.509 173.833 175.328 0.023 0.000 1.081 84 H CA -1.167 54.908 56.048 0.045 0.000 1.432 84 H CB 1.952 31.745 29.762 0.052 0.000 1.462 84 H HN 0.341 nan 8.280 nan 0.000 0.557 85 P HA -0.172 nan 4.420 nan 0.000 0.216 85 P C 0.959 178.318 177.300 0.097 0.000 1.150 85 P CA 0.875 63.959 63.100 -0.026 0.000 0.843 85 P CB 0.479 32.112 31.700 -0.113 0.000 0.787 86 V N -0.712 119.380 119.914 0.296 0.000 2.933 86 V HA 0.479 4.600 4.120 0.002 0.000 0.374 86 V C 0.307 176.470 176.094 0.114 0.000 1.321 86 V CA -0.611 61.794 62.300 0.175 0.000 1.290 86 V CB -0.631 31.274 31.823 0.137 0.000 1.346 86 V HN 0.054 nan 8.190 nan 0.000 0.560 87 A N 0.331 123.234 122.820 0.138 0.000 2.354 87 A HA 0.774 5.095 4.320 0.002 0.000 0.269 87 A C 1.062 178.675 177.584 0.048 0.000 1.109 87 A CA 0.746 52.827 52.037 0.073 0.000 0.800 87 A CB 0.304 19.372 19.000 0.113 0.000 1.045 87 A HN 1.618 nan 8.150 nan 0.000 0.489 88 G N 1.406 110.244 108.800 0.064 0.000 2.512 88 G HA2 -0.169 3.792 3.960 0.002 0.000 0.240 88 G HA3 -0.169 3.792 3.960 0.002 0.000 0.240 88 G C 0.326 175.243 174.900 0.028 0.000 1.246 88 G CA 0.196 45.362 45.100 0.110 0.000 0.919 88 G HN 0.876 nan 8.290 nan 0.000 0.577 89 R N -0.383 120.139 120.500 0.037 0.000 2.531 89 R HA 0.435 4.776 4.340 0.002 0.000 0.316 89 R C 0.592 176.869 176.300 -0.038 0.000 0.955 89 R CA 0.396 56.467 56.100 -0.047 0.000 1.120 89 R CB 0.425 30.719 30.300 -0.010 0.000 1.361 89 R HN 0.591 nan 8.270 nan 0.000 0.534 90 M N 0.424 120.016 119.600 -0.013 0.000 2.470 90 M HA 0.382 4.863 4.480 0.002 0.000 0.285 90 M C -2.694 173.601 176.300 -0.008 0.000 1.213 90 M CA -1.956 53.337 55.300 -0.012 0.000 0.901 90 M CB 3.086 35.687 32.600 0.000 0.000 1.718 90 M HN -0.337 nan 8.290 nan 0.000 0.469 91 P HA 0.118 nan 4.420 nan 0.000 0.264 91 P C 0.656 177.954 177.300 -0.004 0.000 1.193 91 P CA 0.914 64.012 63.100 -0.003 0.000 0.763 91 P CB 0.374 32.072 31.700 -0.004 0.000 0.810 92 G N 2.618 111.416 108.800 -0.004 0.000 2.233 92 G HA2 -0.366 3.595 3.960 0.002 0.000 0.270 92 G HA3 -0.366 3.595 3.960 0.002 0.000 0.270 92 G C 1.015 175.898 174.900 -0.027 0.000 1.011 92 G CA 0.644 45.734 45.100 -0.016 0.000 0.762 92 G HN 0.623 nan 8.290 nan 0.000 0.511 93 Q N -1.027 118.763 119.800 -0.017 0.000 2.079 93 Q HA -0.002 4.339 4.340 0.002 0.000 0.200 93 Q C 2.519 178.490 176.000 -0.049 0.000 0.974 93 Q CA 1.078 56.867 55.803 -0.022 0.000 0.840 93 Q CB -0.165 28.573 28.738 0.001 0.000 0.898 93 Q HN 0.488 nan 8.270 nan 0.000 0.430 94 L N 1.242 122.437 121.223 -0.046 0.000 2.141 94 L HA -0.146 4.195 4.340 0.002 0.000 0.209 94 L C 1.772 178.552 176.870 -0.151 0.000 1.094 94 L CA 1.557 56.347 54.840 -0.083 0.000 0.763 94 L CB -1.394 40.637 42.059 -0.046 0.000 0.908 94 L HN 0.337 nan 8.230 nan 0.000 0.437 95 N N -0.510 118.109 118.700 -0.135 0.000 2.120 95 N HA -0.150 4.591 4.740 0.002 0.000 0.188 95 N C 1.935 177.310 175.510 -0.225 0.000 1.024 95 N CA 1.015 53.949 53.050 -0.193 0.000 0.852 95 N CB -0.424 37.983 38.487 -0.133 0.000 1.003 95 N HN 0.061 nan 8.380 nan 0.000 0.424 96 V N 1.069 120.893 119.914 -0.150 0.000 2.295 96 V HA -0.156 3.965 4.120 0.002 0.000 0.246 96 V C 2.171 178.167 176.094 -0.163 0.000 1.049 96 V CA 1.310 63.530 62.300 -0.132 0.000 1.024 96 V CB -0.626 31.154 31.823 -0.071 0.000 0.648 96 V HN 0.290 nan 8.190 nan 0.000 0.447 97 L N -0.742 120.381 121.223 -0.165 0.000 2.046 97 L HA -0.179 4.162 4.340 0.002 0.000 0.208 97 L C 2.424 179.117 176.870 -0.296 0.000 1.077 97 L CA 1.469 56.189 54.840 -0.200 0.000 0.747 97 L CB -0.576 41.380 42.059 -0.172 0.000 0.896 97 L HN 0.313 nan 8.230 nan 0.000 0.432 98 L N -0.315 120.707 121.223 -0.335 0.000 2.056 98 L HA -0.159 4.182 4.340 0.002 0.000 0.207 98 L C 2.912 179.548 176.870 -0.390 0.000 1.078 98 L CA 1.127 55.709 54.840 -0.429 0.000 0.749 98 L CB -0.755 40.952 42.059 -0.588 0.000 0.901 98 L HN 0.227 nan 8.230 nan 0.000 0.433 99 A N -0.076 122.504 122.820 -0.400 0.000 1.972 99 A HA -0.262 4.059 4.320 0.002 0.000 0.219 99 A C 2.263 179.729 177.584 -0.196 0.000 1.169 99 A CA 1.852 53.649 52.037 -0.400 0.000 0.635 99 A CB -0.523 18.166 19.000 -0.517 0.000 0.810 99 A HN 0.518 nan 8.150 nan 0.000 0.446 100 E N -0.109 119.987 120.200 -0.174 0.000 2.204 100 E HA -0.071 4.280 4.350 0.002 0.000 0.194 100 E C 1.826 178.380 176.600 -0.077 0.000 0.989 100 E CA 0.900 57.249 56.400 -0.085 0.000 0.824 100 E CB -0.204 29.453 29.700 -0.072 0.000 0.756 100 E HN 0.539 nan 8.360 nan 0.000 0.477 101 A N -0.123 122.556 122.820 -0.234 0.000 2.123 101 A HA 0.243 4.564 4.320 0.002 0.000 0.214 101 A C 1.805 179.356 177.584 -0.055 0.000 1.152 101 A CA 1.025 52.923 52.037 -0.232 0.000 0.728 101 A CB -0.100 18.616 19.000 -0.474 0.000 0.814 101 A HN 0.503 nan 8.150 nan 0.000 0.464 102 G N -1.930 106.827 108.800 -0.072 0.000 2.192 102 G HA2 -0.162 3.799 3.960 0.002 0.000 0.193 102 G HA3 -0.162 3.799 3.960 0.002 0.000 0.193 102 G C 0.175 175.058 174.900 -0.028 0.000 0.999 102 G CA -0.105 44.987 45.100 -0.013 0.000 0.659 102 G HN 0.723 nan 8.290 nan 0.000 0.503 103 V N 2.166 122.014 119.914 -0.109 0.000 2.694 103 V HA 0.269 4.390 4.120 0.002 0.000 0.306 103 V C -1.313 174.741 176.094 -0.065 0.000 1.054 103 V CA -0.336 61.904 62.300 -0.100 0.000 1.161 103 V CB 0.771 32.426 31.823 -0.279 0.000 0.916 103 V HN 0.178 nan 8.190 nan 0.000 0.490 104 P HA 0.107 nan 4.420 nan 0.000 0.266 104 P C 0.018 177.392 177.300 0.123 0.000 1.215 104 P CA -0.014 63.155 63.100 0.115 0.000 0.763 104 P CB 0.186 31.946 31.700 0.099 0.000 0.806 105 Y N 2.014 122.299 120.300 -0.025 0.000 2.298 105 Y HA -0.263 4.288 4.550 0.002 0.000 0.287 105 Y C 2.040 177.932 175.900 -0.013 0.000 1.164 105 Y CA 1.638 59.719 58.100 -0.031 0.000 1.229 105 Y CB -0.971 37.472 38.460 -0.028 0.000 0.977 105 Y HN 0.459 nan 8.280 nan 0.000 0.538 106 D N 0.317 120.815 120.400 0.164 0.000 2.269 106 D HA -0.136 4.505 4.640 0.002 0.000 0.208 106 D C 1.584 177.929 176.300 0.075 0.000 0.963 106 D CA 1.456 55.512 54.000 0.094 0.000 0.864 106 D CB -0.595 40.246 40.800 0.068 0.000 0.936 106 D HN 0.625 nan 8.370 nan 0.000 0.505 107 I N -1.793 118.831 120.570 0.090 0.000 3.956 107 I HA 0.161 4.332 4.170 0.002 0.000 0.333 107 I C -0.144 176.065 176.117 0.153 0.000 1.302 107 I CA -0.344 61.022 61.300 0.109 0.000 1.122 107 I CB 0.570 38.654 38.000 0.140 0.000 1.013 107 I HN -0.325 nan 8.210 nan 0.000 0.405 108 V N 3.764 123.728 119.914 0.083 0.000 2.304 108 V HA 0.370 4.491 4.120 0.002 0.000 0.269 108 V C -0.128 175.983 176.094 0.028 0.000 1.036 108 V CA -0.311 62.013 62.300 0.040 0.000 0.840 108 V CB 0.814 32.558 31.823 -0.132 0.000 1.036 108 V HN 0.168 nan 8.190 nan 0.000 0.466 109 L N 4.045 125.292 121.223 0.040 0.000 2.334 109 L HA 0.632 4.973 4.340 0.002 0.000 0.270 109 L C 0.433 177.299 176.870 -0.007 0.000 1.018 109 L CA -0.411 54.429 54.840 0.000 0.000 0.811 109 L CB 1.222 43.260 42.059 -0.035 0.000 1.271 109 L HN 0.416 nan 8.230 nan 0.000 0.443 110 E N 0.932 121.117 120.200 -0.024 0.000 2.318 110 E HA 0.141 4.492 4.350 0.002 0.000 0.265 110 E C 0.864 177.435 176.600 -0.049 0.000 1.069 110 E CA -0.396 55.987 56.400 -0.028 0.000 0.893 110 E CB 1.057 30.738 29.700 -0.031 0.000 1.076 110 E HN 0.620 nan 8.360 nan 0.000 0.414 111 M N 1.893 121.466 119.600 -0.044 0.000 2.113 111 M HA -0.268 4.213 4.480 0.002 0.000 0.255 111 M C 0.750 177.007 176.300 -0.071 0.000 1.073 111 M CA 1.991 57.265 55.300 -0.045 0.000 1.091 111 M CB -0.028 32.519 32.600 -0.089 0.000 1.309 111 M HN 0.356 nan 8.290 nan 0.000 0.407 112 D N -0.279 120.081 120.400 -0.067 0.000 2.265 112 D HA -0.205 4.436 4.640 0.002 0.000 0.208 112 D C 1.759 178.026 176.300 -0.054 0.000 0.977 112 D CA 1.540 55.512 54.000 -0.046 0.000 0.871 112 D CB -0.294 40.488 40.800 -0.030 0.000 0.925 112 D HN 0.675 nan 8.370 nan 0.000 0.485 113 E N -0.040 120.105 120.200 -0.091 0.000 2.216 113 E HA 0.020 4.371 4.350 0.002 0.000 0.192 113 E C 1.962 178.364 176.600 -0.331 0.000 0.973 113 E CA 0.036 56.366 56.400 -0.116 0.000 0.851 113 E CB 0.344 30.003 29.700 -0.068 0.000 0.804 113 E HN 0.180 nan 8.360 nan 0.000 0.477 114 I N 0.302 120.655 120.570 -0.360 0.000 4.035 114 I HA -0.002 4.169 4.170 0.002 0.000 0.321 114 I C 1.551 177.242 176.117 -0.710 0.000 1.289 114 I CA 0.063 61.041 61.300 -0.537 0.000 1.236 114 I CB 0.176 37.942 38.000 -0.390 0.000 1.076 114 I HN 0.038 nan 8.210 nan 0.000 0.418 115 N N 1.591 120.014 118.700 -0.462 0.000 2.192 115 N HA -0.280 4.461 4.740 0.002 0.000 0.188 115 N C 1.645 177.008 175.510 -0.245 0.000 1.013 115 N CA 2.024 54.905 53.050 -0.282 0.000 0.863 115 N CB -0.301 38.173 38.487 -0.022 0.000 0.990 115 N HN 0.611 nan 8.380 nan 0.000 0.430 116 H N -2.316 116.665 119.070 -0.148 0.000 2.556 116 H HA 0.193 4.750 4.556 0.002 0.000 0.268 116 H C 0.238 175.484 175.328 -0.137 0.000 0.996 116 H CA 0.597 56.583 56.048 -0.103 0.000 1.157 116 H CB -0.130 29.589 29.762 -0.071 0.000 1.355 116 H HN 0.083 nan 8.280 nan 0.000 0.597 117 D N -0.414 119.796 120.400 -0.317 0.000 2.369 117 D HA 0.052 4.693 4.640 0.002 0.000 0.211 117 D C 0.979 177.137 176.300 -0.237 0.000 1.077 117 D CA 0.007 53.868 54.000 -0.231 0.000 0.842 117 D CB -0.233 40.370 40.800 -0.329 0.000 0.947 117 D HN 0.398 nan 8.370 nan 0.000 0.509 118 F N 1.046 120.935 119.950 -0.102 0.000 2.146 118 F HA -0.045 4.483 4.527 0.001 0.000 0.298 118 F C -0.466 175.278 175.800 -0.093 0.000 1.096 118 F CA 0.675 58.604 58.000 -0.119 0.000 1.275 118 F CB -1.068 37.815 39.000 -0.194 0.000 1.008 118 F HN 0.031 nan 8.300 nan 0.000 0.480 119 P HA -0.120 nan 4.420 nan 0.000 0.222 119 P C -0.172 177.151 177.300 0.037 0.000 1.147 119 P CA 1.449 64.577 63.100 0.047 0.000 0.790 119 P CB -0.079 31.639 31.700 0.031 0.000 0.780 120 D N -2.413 118.003 120.400 0.027 0.000 2.463 120 D HA 0.073 4.714 4.640 0.002 0.000 0.224 120 D C -0.164 176.142 176.300 0.009 0.000 1.174 120 D CA 0.253 54.261 54.000 0.014 0.000 0.829 120 D CB -0.182 40.622 40.800 0.007 0.000 0.993 120 D HN 0.021 nan 8.370 nan 0.000 0.497 121 T N -0.097 114.475 114.554 0.029 0.000 2.855 121 T HA 0.162 4.513 4.350 0.002 0.000 0.281 121 T C 0.448 175.171 174.700 0.037 0.000 1.007 121 T CA -0.732 61.386 62.100 0.030 0.000 1.009 121 T CB 2.208 71.113 68.868 0.062 0.000 0.983 121 T HN -0.175 nan 8.240 nan 0.000 0.455 122 D N 0.815 121.227 120.400 0.021 0.000 2.120 122 D HA 0.087 4.728 4.640 0.002 0.000 0.202 122 D C 0.247 176.561 176.300 0.023 0.000 0.972 122 D CA 0.816 54.827 54.000 0.019 0.000 0.837 122 D CB 0.200 41.005 40.800 0.008 0.000 0.989 122 D HN 0.184 nan 8.370 nan 0.000 0.469 123 L N 0.404 121.639 121.223 0.020 0.000 2.436 123 L HA 0.392 4.733 4.340 0.002 0.000 0.268 123 L C -1.500 175.386 176.870 0.026 0.000 0.974 123 L CA -0.779 54.072 54.840 0.018 0.000 0.826 123 L CB 2.372 44.433 42.059 0.002 0.000 1.291 123 L HN -0.312 nan 8.230 nan 0.000 0.406 124 V N 6.338 126.274 119.914 0.036 0.000 2.350 124 V HA 0.416 4.537 4.120 0.002 0.000 0.285 124 V C -0.151 175.954 176.094 0.019 0.000 1.014 124 V CA -0.484 61.844 62.300 0.048 0.000 0.831 124 V CB 1.465 33.319 31.823 0.052 0.000 1.000 124 V HN 0.569 nan 8.190 nan 0.000 0.433 125 L N 5.827 127.050 121.223 -0.000 0.000 2.268 125 L HA 0.420 4.761 4.340 0.002 0.000 0.289 125 L C -0.192 176.687 176.870 0.015 0.000 1.064 125 L CA -0.526 54.312 54.840 -0.005 0.000 0.824 125 L CB 1.194 43.233 42.059 -0.032 0.000 1.202 125 L HN 0.349 nan 8.230 nan 0.000 0.433 126 V N 5.683 125.614 119.914 0.029 0.000 2.356 126 V HA 0.220 4.341 4.120 0.002 0.000 0.258 126 V C 0.446 176.567 176.094 0.046 0.000 1.065 126 V CA 0.051 62.380 62.300 0.048 0.000 0.935 126 V CB 0.612 32.472 31.823 0.062 0.000 1.061 126 V HN 0.506 nan 8.190 nan 0.000 0.484 127 I N 4.269 124.870 120.570 0.053 0.000 2.312 127 I HA 0.465 4.636 4.170 0.002 0.000 0.290 127 I C 1.299 177.444 176.117 0.046 0.000 1.008 127 I CA -0.266 61.060 61.300 0.044 0.000 1.226 127 I CB 1.209 39.239 38.000 0.050 0.000 1.371 127 I HN 0.780 nan 8.210 nan 0.000 0.468 128 G N 4.767 113.586 108.800 0.033 0.000 2.341 128 G HA2 -0.148 3.813 3.960 0.002 0.000 0.292 128 G HA3 -0.148 3.813 3.960 0.002 0.000 0.292 128 G C 0.113 175.058 174.900 0.074 0.000 1.021 128 G CA 0.449 45.570 45.100 0.034 0.000 0.905 128 G HN 0.917 nan 8.290 nan 0.000 0.508 129 A N -1.129 121.743 122.820 0.087 0.000 2.380 129 A HA 0.899 5.220 4.320 0.002 0.000 0.315 129 A C 0.417 178.068 177.584 0.112 0.000 1.101 129 A CA 0.272 52.366 52.037 0.094 0.000 0.771 129 A CB 1.688 20.736 19.000 0.082 0.000 1.287 129 A HN 0.547 nan 8.150 nan 0.000 0.436 130 N N -0.727 118.026 118.700 0.089 0.000 2.951 130 N HA -0.042 4.699 4.740 0.002 0.000 0.319 130 N C 0.398 175.909 175.510 0.001 0.000 0.803 130 N CA 0.705 53.808 53.050 0.087 0.000 1.448 130 N CB -0.254 38.323 38.487 0.151 0.000 1.136 130 N HN 0.455 nan 8.380 nan 0.000 1.433 131 D N 0.580 120.977 120.400 -0.005 0.000 2.158 131 D HA -0.114 4.527 4.640 0.002 0.000 0.197 131 D C 1.431 177.664 176.300 -0.111 0.000 0.995 131 D CA 2.219 56.190 54.000 -0.048 0.000 0.846 131 D CB -0.638 40.145 40.800 -0.028 0.000 0.941 131 D HN 0.666 nan 8.370 nan 0.000 0.456 132 T N -1.599 112.856 114.554 -0.166 0.000 3.072 132 T HA -0.040 4.311 4.350 0.002 0.000 0.266 132 T C 1.496 176.168 174.700 -0.046 0.000 1.127 132 T CA 0.861 62.775 62.100 -0.310 0.000 1.107 132 T CB -0.197 68.462 68.868 -0.350 0.000 0.910 132 T HN 0.132 nan 8.240 nan 0.000 0.513 133 V N -2.165 117.754 119.914 0.009 0.000 2.991 133 V HA 0.453 4.574 4.120 0.002 0.000 0.355 133 V C -0.042 176.099 176.094 0.078 0.000 1.384 133 V CA -1.187 61.167 62.300 0.090 0.000 1.171 133 V CB -0.519 31.341 31.823 0.062 0.000 1.190 133 V HN 0.211 nan 8.190 nan 0.000 0.540 134 N N 2.362 121.062 118.700 0.000 0.000 2.402 134 N HA 0.122 4.863 4.740 0.002 0.000 0.252 134 N C 1.433 176.845 175.510 -0.163 0.000 1.118 134 N CA 0.937 53.914 53.050 -0.120 0.000 0.945 134 N CB 1.811 40.225 38.487 -0.122 0.000 1.147 134 N HN 0.663 nan 8.380 nan 0.000 0.495 135 S N 2.473 117.899 115.700 -0.456 0.000 2.547 135 S HA -0.086 4.385 4.470 0.002 0.000 0.235 135 S C 1.717 176.024 174.600 -0.490 0.000 0.980 135 S CA 0.618 58.256 58.200 -0.935 0.000 0.941 135 S CB -0.060 62.083 63.200 -1.761 0.000 0.763 135 S HN 0.524 nan 8.310 nan 0.000 0.532 136 A N 1.340 123.979 122.820 -0.301 0.000 2.121 136 A HA 0.382 4.703 4.320 0.002 0.000 0.218 136 A C 2.404 179.922 177.584 -0.110 0.000 1.154 136 A CA 1.205 53.130 52.037 -0.186 0.000 0.679 136 A CB -1.161 17.752 19.000 -0.144 0.000 0.795 136 A HN 0.842 nan 8.150 nan 0.000 0.458 137 A N -0.684 122.089 122.820 -0.078 0.000 1.933 137 A HA -0.184 4.137 4.320 0.002 0.000 0.218 137 A C 2.067 179.661 177.584 0.016 0.000 1.175 137 A CA 1.676 53.712 52.037 -0.003 0.000 0.628 137 A CB -0.308 18.725 19.000 0.055 0.000 0.814 137 A HN 0.648 nan 8.150 nan 0.000 0.444 138 Q N -1.518 118.287 119.800 0.009 0.000 2.392 138 Q HA 0.047 4.388 4.340 0.002 0.000 0.219 138 Q C 1.426 177.422 176.000 -0.008 0.000 0.895 138 Q CA 0.670 56.500 55.803 0.046 0.000 0.929 138 Q CB 0.330 29.166 28.738 0.162 0.000 1.077 138 Q HN 0.768 nan 8.270 nan 0.000 0.532 139 E N 0.618 120.768 120.200 -0.084 0.000 2.276 139 E HA -0.027 4.324 4.350 0.002 0.000 0.193 139 E C -0.108 176.451 176.600 -0.068 0.000 0.983 139 E CA 0.280 56.625 56.400 -0.091 0.000 0.861 139 E CB 0.450 30.047 29.700 -0.172 0.000 0.817 139 E HN 0.021 nan 8.360 nan 0.000 0.485 140 D N 0.294 120.654 120.400 -0.066 0.000 2.440 140 D HA 0.139 4.780 4.640 0.002 0.000 0.239 140 D C -2.122 174.160 176.300 -0.030 0.000 1.084 140 D CA -2.594 51.376 54.000 -0.049 0.000 0.843 140 D CB 1.657 42.422 40.800 -0.060 0.000 1.097 140 D HN -0.273 nan 8.370 nan 0.000 0.531 141 P HA -0.002 nan 4.420 nan 0.000 0.221 141 P C 0.169 177.463 177.300 -0.010 0.000 1.150 141 P CA 0.644 63.738 63.100 -0.010 0.000 0.800 141 P CB 0.327 32.023 31.700 -0.007 0.000 0.787 142 N N -1.548 117.143 118.700 -0.016 0.000 2.313 142 N HA 0.039 4.780 4.740 0.002 0.000 0.207 142 N C 0.153 175.653 175.510 -0.017 0.000 1.141 142 N CA 0.206 53.247 53.050 -0.015 0.000 0.830 142 N CB -0.316 38.161 38.487 -0.017 0.000 1.008 142 N HN -0.020 nan 8.380 nan 0.000 0.481 143 S N 0.453 116.141 115.700 -0.019 0.000 2.584 143 S HA 0.214 4.685 4.470 0.002 0.000 0.273 143 S C 1.499 176.092 174.600 -0.011 0.000 1.311 143 S CA -0.761 57.426 58.200 -0.022 0.000 1.034 143 S CB 0.461 63.642 63.200 -0.031 0.000 0.939 143 S HN 0.328 nan 8.310 nan 0.000 0.513 144 I N 3.006 123.570 120.570 -0.010 0.000 3.176 144 I HA 0.081 4.252 4.170 0.002 0.000 0.275 144 I C 1.045 177.166 176.117 0.006 0.000 1.298 144 I CA 1.109 62.408 61.300 -0.002 0.000 1.445 144 I CB -0.464 37.535 38.000 -0.002 0.000 1.075 144 I HN 0.701 nan 8.210 nan 0.000 0.482 145 I N -1.059 119.512 120.570 0.002 0.000 4.009 145 I HA 0.532 4.703 4.170 0.002 0.000 0.331 145 I C 0.974 177.100 176.117 0.016 0.000 1.462 145 I CA -0.754 60.553 61.300 0.012 0.000 1.117 145 I CB -0.110 37.895 38.000 0.008 0.000 1.091 145 I HN 0.037 nan 8.210 nan 0.000 0.410 146 A N 1.895 124.721 122.820 0.009 0.000 2.561 146 A HA 0.412 4.733 4.320 0.002 0.000 0.251 146 A C 1.552 179.152 177.584 0.026 0.000 1.062 146 A CA 1.043 53.087 52.037 0.012 0.000 0.761 146 A CB -0.741 18.262 19.000 0.005 0.000 0.986 146 A HN 1.122 nan 8.150 nan 0.000 0.510 147 G N 1.959 110.783 108.800 0.039 0.000 2.284 147 G HA2 -0.210 3.751 3.960 0.002 0.000 0.230 147 G HA3 -0.210 3.751 3.960 0.002 0.000 0.230 147 G C 0.414 175.352 174.900 0.064 0.000 1.021 147 G CA 0.126 45.256 45.100 0.049 0.000 0.619 147 G HN 0.712 nan 8.290 nan 0.000 0.510 148 M N 3.253 122.892 119.600 0.065 0.000 2.338 148 M HA 0.185 4.666 4.480 0.002 0.000 0.360 148 M C -1.727 174.648 176.300 0.125 0.000 1.547 148 M CA -1.165 54.187 55.300 0.087 0.000 1.001 148 M CB -0.402 32.246 32.600 0.081 0.000 2.008 148 M HN 0.222 nan 8.290 nan 0.000 0.464 149 P HA 0.198 nan 4.420 nan 0.000 0.265 149 P C -0.736 176.732 177.300 0.280 0.000 1.193 149 P CA -0.091 63.097 63.100 0.148 0.000 0.765 149 P CB 0.380 32.122 31.700 0.069 0.000 0.823 150 V N 1.005 121.075 119.914 0.260 0.000 3.078 150 V HA 0.454 4.575 4.120 0.002 0.000 0.311 150 V C -0.175 176.067 176.094 0.247 0.000 1.138 150 V CA -1.452 61.040 62.300 0.320 0.000 1.007 150 V CB 1.774 33.761 31.823 0.274 0.000 1.045 150 V HN 0.254 nan 8.190 nan 0.000 0.432 151 L N 1.886 123.266 121.223 0.261 0.000 2.433 151 L HA 0.305 4.646 4.340 0.002 0.000 0.275 151 L C 0.747 177.505 176.870 -0.186 0.000 1.128 151 L CA 0.289 55.225 54.840 0.160 0.000 0.875 151 L CB 0.358 42.539 42.059 0.203 0.000 1.171 151 L HN 0.771 nan 8.230 nan 0.000 0.463 152 E N 2.988 122.933 120.200 -0.425 0.000 2.148 152 E HA -0.022 4.329 4.350 0.002 0.000 0.308 152 E C 1.310 176.985 176.600 -1.542 0.000 1.278 152 E CA -0.248 55.436 56.400 -1.192 0.000 1.368 152 E CB 0.284 29.449 29.700 -0.892 0.000 1.229 152 E HN 0.668 nan 8.360 nan 0.000 0.494 153 V N -1.299 117.857 119.914 -1.264 0.000 2.515 153 V HA -0.194 3.927 4.120 0.002 0.000 0.250 153 V C 1.835 177.653 176.094 -0.459 0.000 1.058 153 V CA 1.049 62.702 62.300 -1.078 0.000 1.064 153 V CB -0.976 30.549 31.823 -0.497 0.000 0.675 153 V HN 0.750 nan 8.190 nan 0.000 0.461 154 W N 1.386 122.529 121.300 -0.261 0.000 2.632 154 W HA 0.132 4.792 4.660 0.001 0.000 0.248 154 W C 1.698 178.175 176.519 -0.070 0.000 1.259 154 W CA 0.670 57.940 57.345 -0.125 0.000 1.288 154 W CB -0.704 28.701 29.460 -0.090 0.000 1.136 154 W HN 0.108 nan 8.180 nan 0.000 0.640 155 K N 1.149 121.299 120.400 -0.416 0.000 2.361 155 K HA 0.022 4.343 4.320 0.002 0.000 0.196 155 K C 1.427 178.001 176.600 -0.042 0.000 1.039 155 K CA 0.687 56.846 56.287 -0.213 0.000 1.001 155 K CB -0.034 32.290 32.500 -0.293 0.000 0.795 155 K HN 0.234 nan 8.250 nan 0.000 0.495 156 S N 0.619 116.306 115.700 -0.023 0.000 2.634 156 S HA 0.125 4.596 4.470 0.002 0.000 0.261 156 S C 1.017 175.642 174.600 0.042 0.000 1.271 156 S CA -0.537 57.694 58.200 0.051 0.000 0.985 156 S CB 1.365 64.624 63.200 0.099 0.000 0.968 156 S HN 0.012 nan 8.310 nan 0.000 0.568 157 K N -0.144 120.281 120.400 0.043 0.000 1.985 157 K HA -0.078 4.243 4.320 0.002 0.000 0.210 157 K C 0.690 177.313 176.600 0.039 0.000 1.047 157 K CA 1.499 57.809 56.287 0.038 0.000 0.932 157 K CB -0.177 32.342 32.500 0.030 0.000 0.716 157 K HN 0.644 nan 8.250 nan 0.000 0.439 158 Q N 0.208 120.029 119.800 0.035 0.000 2.323 158 Q HA 0.308 4.649 4.340 0.002 0.000 0.271 158 Q C -1.844 174.175 176.000 0.031 0.000 1.048 158 Q CA -0.520 55.303 55.803 0.033 0.000 0.792 158 Q CB 2.219 30.972 28.738 0.024 0.000 1.280 158 Q HN -0.098 nan 8.270 nan 0.000 0.441 159 V N 5.531 125.466 119.914 0.036 0.000 2.495 159 V HA 0.556 4.677 4.120 0.002 0.000 0.298 159 V C -0.361 175.751 176.094 0.031 0.000 1.031 159 V CA -0.578 61.742 62.300 0.033 0.000 0.871 159 V CB 1.666 33.516 31.823 0.046 0.000 0.988 159 V HN 0.786 nan 8.190 nan 0.000 0.432 160 I N 4.981 125.565 120.570 0.023 0.000 2.382 160 I HA 0.380 4.551 4.170 0.002 0.000 0.285 160 I C -0.556 175.572 176.117 0.018 0.000 1.007 160 I CA -0.718 60.591 61.300 0.016 0.000 1.142 160 I CB 1.931 39.935 38.000 0.006 0.000 1.289 160 I HN 0.275 nan 8.210 nan 0.000 0.453 161 V N 7.531 127.454 119.914 0.015 0.000 2.385 161 V HA 0.321 4.442 4.120 0.002 0.000 0.269 161 V C 0.251 176.330 176.094 -0.025 0.000 1.043 161 V CA -0.237 62.072 62.300 0.015 0.000 0.906 161 V CB 1.146 32.988 31.823 0.033 0.000 0.995 161 V HN 0.657 nan 8.190 nan 0.000 0.467 162 M N 7.661 127.255 119.600 -0.009 0.000 2.055 162 M HA 0.498 4.979 4.480 0.002 0.000 0.346 162 M C -0.138 176.147 176.300 -0.025 0.000 1.074 162 M CA -0.134 55.153 55.300 -0.021 0.000 1.009 162 M CB 0.594 33.190 32.600 -0.006 0.000 1.423 162 M HN 0.732 nan 8.290 nan 0.000 0.410 163 K N 1.443 121.809 120.400 -0.056 0.000 2.507 163 K HA 0.588 4.909 4.320 0.002 0.000 0.284 163 K C -0.323 176.234 176.600 -0.071 0.000 1.038 163 K CA -1.073 55.182 56.287 -0.053 0.000 0.903 163 K CB 1.649 34.115 32.500 -0.056 0.000 1.531 163 K HN 0.379 nan 8.250 nan 0.000 0.430 164 R N 0.115 120.582 120.500 -0.056 0.000 2.236 164 R HA 0.051 4.392 4.340 0.002 0.000 0.208 164 R C 0.509 176.761 176.300 -0.080 0.000 1.036 164 R CA 1.206 57.274 56.100 -0.053 0.000 1.001 164 R CB 0.080 30.364 30.300 -0.027 0.000 0.896 164 R HN 0.789 nan 8.270 nan 0.000 0.464 165 S N -1.763 113.863 115.700 -0.124 0.000 2.761 165 S HA 0.194 4.665 4.470 0.002 0.000 0.290 165 S C -0.465 173.950 174.600 -0.308 0.000 1.222 165 S CA -0.863 57.234 58.200 -0.172 0.000 0.954 165 S CB 0.495 63.634 63.200 -0.101 0.000 1.281 165 S HN -0.043 nan 8.310 nan 0.000 0.527 166 L N 1.795 122.827 121.223 -0.319 0.000 2.791 166 L HA 0.464 4.805 4.340 0.002 0.000 0.239 166 L C 1.273 178.103 176.870 -0.067 0.000 1.203 166 L CA 0.463 55.038 54.840 -0.441 0.000 1.002 166 L CB -0.325 41.490 42.059 -0.407 0.000 1.295 166 L HN 0.867 nan 8.230 nan 0.000 0.504 167 G N -0.390 108.386 108.800 -0.039 0.000 2.636 167 G HA2 0.364 4.325 3.960 0.002 0.000 0.246 167 G HA3 0.364 4.325 3.960 0.002 0.000 0.246 167 G C 0.221 175.200 174.900 0.131 0.000 1.216 167 G CA -0.069 45.060 45.100 0.049 0.000 0.854 167 G HN 0.077 nan 8.290 nan 0.000 0.572 168 V N -0.057 119.922 119.914 0.107 0.000 3.336 168 V HA 0.856 4.977 4.120 0.002 0.000 0.304 168 V C 0.991 177.142 176.094 0.094 0.000 1.073 168 V CA 0.031 62.395 62.300 0.106 0.000 1.074 168 V CB 0.833 32.688 31.823 0.054 0.000 1.161 168 V HN 0.990 nan 8.190 nan 0.000 0.460 169 G N -1.192 107.659 108.800 0.084 0.000 2.857 169 G HA2 0.331 4.292 3.960 0.002 0.000 0.217 169 G HA3 0.331 4.292 3.960 0.002 0.000 0.217 169 G C 0.082 175.023 174.900 0.067 0.000 1.357 169 G CA -0.046 45.111 45.100 0.095 0.000 1.033 169 G HN 0.874 nan 8.290 nan 0.000 0.571 170 Y N 0.754 121.020 120.300 -0.056 0.000 2.102 170 Y HA -0.186 4.364 4.550 0.001 0.000 0.280 170 Y C 2.859 178.726 175.900 -0.054 0.000 1.178 170 Y CA 2.713 60.762 58.100 -0.085 0.000 1.146 170 Y CB -0.209 38.185 38.460 -0.109 0.000 0.968 170 Y HN 0.313 nan 8.280 nan 0.000 0.504 171 A N 0.165 123.058 122.820 0.121 0.000 2.239 171 A HA 0.314 4.635 4.320 0.002 0.000 0.209 171 A C 1.453 179.022 177.584 -0.025 0.000 1.171 171 A CA 0.744 52.808 52.037 0.044 0.000 0.768 171 A CB -1.654 17.384 19.000 0.064 0.000 0.790 171 A HN 1.042 nan 8.150 nan 0.000 0.478 172 A N -1.621 121.173 122.820 -0.043 0.000 2.596 172 A HA -0.061 4.260 4.320 0.002 0.000 0.300 172 A C 0.208 177.781 177.584 -0.019 0.000 1.495 172 A CA 1.033 53.046 52.037 -0.039 0.000 0.769 172 A CB -2.144 16.813 19.000 -0.071 0.000 1.047 172 A HN 1.211 nan 8.150 nan 0.000 0.436 173 V N 0.253 120.161 119.914 -0.009 0.000 2.789 173 V HA 0.510 4.631 4.120 0.002 0.000 0.311 173 V C 0.015 176.099 176.094 -0.017 0.000 1.073 173 V CA -0.361 61.929 62.300 -0.016 0.000 0.921 173 V CB 2.007 33.815 31.823 -0.026 0.000 1.009 173 V HN 0.653 nan 8.190 nan 0.000 0.426 174 D N 3.580 123.973 120.400 -0.012 0.000 2.443 174 D HA 0.075 4.716 4.640 0.002 0.000 0.239 174 D C -0.277 175.956 176.300 -0.112 0.000 1.136 174 D CA 0.510 54.511 54.000 0.002 0.000 0.879 174 D CB 0.624 41.447 40.800 0.038 0.000 1.195 174 D HN 0.543 nan 8.370 nan 0.000 0.443 175 N N 3.236 121.761 118.700 -0.292 0.000 2.446 175 N HA 0.310 5.051 4.740 0.002 0.000 0.265 175 N C -2.240 172.949 175.510 -0.534 0.000 0.975 175 N CA -2.128 50.577 53.050 -0.575 0.000 0.928 175 N CB 1.867 39.718 38.487 -1.061 0.000 1.160 175 N HN 0.095 nan 8.380 nan 0.000 0.495 176 P HA -0.067 nan 4.420 nan 0.000 0.219 176 P C 1.362 178.558 177.300 -0.174 0.000 1.146 176 P CA 0.912 63.948 63.100 -0.105 0.000 0.808 176 P CB 0.005 31.600 31.700 -0.174 0.000 0.779 177 I N -5.320 115.043 120.570 -0.345 0.000 2.850 177 I HA -0.181 3.990 4.170 0.002 0.000 0.266 177 I C 1.690 177.762 176.117 -0.075 0.000 1.257 177 I CA 1.345 62.527 61.300 -0.197 0.000 1.465 177 I CB -1.034 36.892 38.000 -0.123 0.000 1.091 177 I HN -0.118 nan 8.210 nan 0.000 0.467 178 F N 0.679 120.407 119.950 -0.370 0.000 2.234 178 F HA -0.106 4.423 4.527 0.002 0.000 0.299 178 F C 1.242 176.641 175.800 -0.669 0.000 1.087 178 F CA 0.507 58.132 58.000 -0.624 0.000 1.340 178 F CB -0.145 38.243 39.000 -1.020 0.000 1.031 178 F HN 0.117 nan 8.300 nan 0.000 0.500 179 Y N 0.020 120.436 120.300 0.194 0.000 2.607 179 Y HA 0.250 4.801 4.550 0.001 0.000 0.266 179 Y C 0.200 176.141 175.900 0.068 0.000 1.178 179 Y CA -0.632 57.545 58.100 0.129 0.000 1.226 179 Y CB -0.475 38.040 38.460 0.091 0.000 1.144 179 Y HN -0.246 nan 8.280 nan 0.000 0.528 180 K N 1.302 121.762 120.400 0.100 0.000 2.174 180 K HA 0.165 4.486 4.320 0.002 0.000 0.275 180 K C -1.837 174.808 176.600 0.075 0.000 1.015 180 K CA -1.658 54.674 56.287 0.075 0.000 0.933 180 K CB 1.075 33.602 32.500 0.045 0.000 1.025 180 K HN -0.085 nan 8.250 nan 0.000 0.463 181 P HA -0.224 nan 4.420 nan 0.000 0.216 181 P C 0.423 177.756 177.300 0.054 0.000 1.154 181 P CA 1.396 64.531 63.100 0.057 0.000 0.865 181 P CB 0.104 31.835 31.700 0.051 0.000 0.789 182 N N -1.607 117.130 118.700 0.062 0.000 2.362 182 N HA -0.001 4.740 4.740 0.002 0.000 0.204 182 N C -0.524 175.021 175.510 0.059 0.000 1.166 182 N CA 0.472 53.557 53.050 0.059 0.000 0.831 182 N CB -0.669 37.858 38.487 0.067 0.000 1.008 182 N HN 0.019 nan 8.380 nan 0.000 0.472 183 T N 0.504 115.093 114.554 0.060 0.000 2.829 183 T HA 0.699 5.050 4.350 0.002 0.000 0.280 183 T C -0.682 174.046 174.700 0.045 0.000 0.999 183 T CA -0.625 61.510 62.100 0.058 0.000 0.983 183 T CB 1.806 70.718 68.868 0.073 0.000 0.968 183 T HN 0.332 nan 8.240 nan 0.000 0.446 184 A N 4.122 126.963 122.820 0.034 0.000 2.356 184 A HA 0.747 5.068 4.320 0.002 0.000 0.310 184 A C -0.367 177.223 177.584 0.009 0.000 1.075 184 A CA -0.883 51.167 52.037 0.023 0.000 0.746 184 A CB 0.840 19.849 19.000 0.015 0.000 1.221 184 A HN 0.680 nan 8.150 nan 0.000 0.443 185 M N 2.981 122.585 119.600 0.007 0.000 2.108 185 M HA 0.267 4.748 4.480 0.002 0.000 0.354 185 M C -0.837 175.448 176.300 -0.026 0.000 1.229 185 M CA -0.602 54.674 55.300 -0.040 0.000 1.081 185 M CB 0.559 33.119 32.600 -0.067 0.000 1.606 185 M HN 0.556 nan 8.290 nan 0.000 0.467 186 L N 6.356 127.556 121.223 -0.038 0.000 2.426 186 L HA 0.436 4.777 4.340 0.002 0.000 0.255 186 L C -0.822 176.025 176.870 -0.039 0.000 1.080 186 L CA -0.104 54.721 54.840 -0.026 0.000 0.960 186 L CB 0.033 42.082 42.059 -0.017 0.000 1.326 186 L HN 0.597 nan 8.230 nan 0.000 0.441 187 L N 4.180 125.376 121.223 -0.044 0.000 2.453 187 L HA 0.643 4.984 4.340 0.002 0.000 0.272 187 L C 0.919 177.768 176.870 -0.035 0.000 1.182 187 L CA 0.344 55.152 54.840 -0.053 0.000 0.858 187 L CB 0.100 42.127 42.059 -0.053 0.000 1.120 187 L HN 0.759 nan 8.230 nan 0.000 0.474 188 G N 1.959 110.737 108.800 -0.036 0.000 2.345 188 G HA2 -0.004 3.957 3.960 0.002 0.000 0.310 188 G HA3 -0.004 3.957 3.960 0.002 0.000 0.310 188 G C -1.595 173.292 174.900 -0.022 0.000 1.476 188 G CA -0.986 44.099 45.100 -0.024 0.000 0.978 188 G HN 0.641 nan 8.290 nan 0.000 0.656 189 D N 0.049 120.439 120.400 -0.016 0.000 2.525 189 D HA 0.438 5.079 4.640 0.002 0.000 0.235 189 D C 1.633 177.924 176.300 -0.015 0.000 1.137 189 D CA 1.149 55.139 54.000 -0.016 0.000 0.868 189 D CB 1.200 41.993 40.800 -0.012 0.000 1.180 189 D HN 0.964 nan 8.370 nan 0.000 0.465 190 A N 4.187 126.995 122.820 -0.020 0.000 2.019 190 A HA -0.194 4.127 4.320 0.002 0.000 0.219 190 A C 1.966 179.549 177.584 -0.002 0.000 1.164 190 A CA 1.648 53.677 52.037 -0.013 0.000 0.644 190 A CB -0.422 18.564 19.000 -0.023 0.000 0.805 190 A HN 0.701 nan 8.150 nan 0.000 0.449 191 K N -0.311 120.088 120.400 -0.000 0.000 2.098 191 K HA -0.033 4.288 4.320 0.002 0.000 0.203 191 K C 1.972 178.581 176.600 0.014 0.000 1.051 191 K CA 1.088 57.384 56.287 0.015 0.000 0.957 191 K CB -0.142 32.371 32.500 0.021 0.000 0.738 191 K HN 0.386 nan 8.250 nan 0.000 0.447 192 K N 0.027 120.431 120.400 0.006 0.000 2.009 192 K HA -0.117 4.204 4.320 0.002 0.000 0.210 192 K C 2.107 178.710 176.600 0.005 0.000 1.049 192 K CA 2.128 58.418 56.287 0.005 0.000 0.929 192 K CB -0.265 32.234 32.500 -0.000 0.000 0.714 192 K HN 0.173 nan 8.250 nan 0.000 0.440 193 T N 0.960 115.515 114.554 0.002 0.000 2.652 193 T HA -0.205 4.146 4.350 0.002 0.000 0.267 193 T C 2.135 176.839 174.700 0.008 0.000 1.039 193 T CA 1.442 63.544 62.100 0.002 0.000 1.153 193 T CB -0.506 68.360 68.868 -0.003 0.000 0.863 193 T HN 0.314 nan 8.240 nan 0.000 0.428 194 C N 1.583 120.891 119.300 0.013 0.000 2.419 194 C HA -0.059 4.402 4.460 0.002 0.000 0.281 194 C C 2.558 177.564 174.990 0.026 0.000 1.336 194 C CA 0.246 59.277 59.018 0.022 0.000 1.770 194 C CB -1.052 26.707 27.740 0.031 0.000 1.929 194 C HN 0.538 nan 8.230 nan 0.000 0.509 195 D N 0.725 121.139 120.400 0.024 0.000 2.149 195 D HA -0.032 4.609 4.640 0.002 0.000 0.201 195 D C 2.272 178.582 176.300 0.017 0.000 0.972 195 D CA 1.469 55.483 54.000 0.024 0.000 0.835 195 D CB -0.308 40.504 40.800 0.020 0.000 0.966 195 D HN 0.501 nan 8.370 nan 0.000 0.476 196 A N 0.978 123.805 122.820 0.012 0.000 1.841 196 A HA -0.091 4.230 4.320 0.002 0.000 0.214 196 A C 2.407 179.996 177.584 0.008 0.000 1.195 196 A CA 0.786 52.828 52.037 0.008 0.000 0.611 196 A CB -0.856 18.146 19.000 0.005 0.000 0.835 196 A HN 0.165 nan 8.150 nan 0.000 0.443 197 L N -0.339 120.888 121.223 0.008 0.000 2.042 197 L HA -0.288 4.053 4.340 0.002 0.000 0.210 197 L C 2.963 179.838 176.870 0.009 0.000 1.076 197 L CA 1.973 56.817 54.840 0.006 0.000 0.749 197 L CB -0.742 41.320 42.059 0.004 0.000 0.893 197 L HN 0.647 nan 8.230 nan 0.000 0.432 198 Q N 0.481 120.290 119.800 0.015 0.000 2.077 198 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 198 Q C 2.181 178.190 176.000 0.016 0.000 0.989 198 Q CA 2.329 58.144 55.803 0.019 0.000 0.853 198 Q CB -0.050 28.706 28.738 0.029 0.000 0.907 198 Q HN 0.529 nan 8.270 nan 0.000 0.418 199 A N 1.177 124.005 122.820 0.013 0.000 1.855 199 A HA -0.145 4.176 4.320 0.002 0.000 0.215 199 A C 2.059 179.648 177.584 0.008 0.000 1.191 199 A CA 1.518 53.561 52.037 0.010 0.000 0.613 199 A CB -0.386 18.619 19.000 0.009 0.000 0.829 199 A HN 0.363 nan 8.150 nan 0.000 0.442 200 K N -0.303 120.101 120.400 0.006 0.000 2.209 200 K HA -0.055 4.266 4.320 0.002 0.000 0.204 200 K C 1.661 178.264 176.600 0.004 0.000 1.048 200 K CA 1.301 57.591 56.287 0.004 0.000 0.940 200 K CB -0.249 32.253 32.500 0.003 0.000 0.729 200 K HN 0.322 nan 8.250 nan 0.000 0.451 201 V N 0.970 120.887 119.914 0.005 0.000 2.871 201 V HA -0.125 3.996 4.120 0.002 0.000 0.256 201 V C 2.202 178.299 176.094 0.006 0.000 1.082 201 V CA 1.165 63.468 62.300 0.004 0.000 1.105 201 V CB -0.412 31.413 31.823 0.004 0.000 0.713 201 V HN 0.271 nan 8.190 nan 0.000 0.473 202 R N 0.380 120.884 120.500 0.008 0.000 2.153 202 R HA -0.036 4.305 4.340 0.002 0.000 0.218 202 R C 1.444 177.748 176.300 0.006 0.000 1.072 202 R CA 0.711 56.816 56.100 0.008 0.000 0.990 202 R CB 0.120 30.426 30.300 0.010 0.000 0.889 202 R HN 0.354 nan 8.270 nan 0.000 0.452 203 E N 0.973 121.176 120.200 0.005 0.000 2.335 203 E HA 0.079 4.430 4.350 0.002 0.000 0.191 203 E C -0.570 176.032 176.600 0.003 0.000 1.150 203 E CA 0.168 56.571 56.400 0.004 0.000 1.001 203 E CB 0.510 30.212 29.700 0.004 0.000 1.127 203 E HN 0.174 nan 8.360 nan 0.000 0.462 204 S N 0.000 115.702 115.700 0.004 0.000 2.498 204 S HA 0.000 4.471 4.470 0.002 0.000 0.327 204 S CA 0.000 58.202 58.200 0.003 0.000 1.107 204 S CB 0.000 63.202 63.200 0.002 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517