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 2euk_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAEHLLKPLP ADKQIETGPF LEAVSHLPPF FDCLGSPVFT PIKADISGNI DATA SEQUENCE TKIKAVYDTN PAKFRTLQNI LEVEKEMYGA EWPKVGATLA LMWLKRGLRF DATA SEQUENCE IQVFLQSICD GERDENHPNL IRVNATKAYE MALKKYHGWI VQKIFQAALY DATA SEQUENCE AAPYKSDFLK ALSXXQNVTE EECLEKIRLF LVNYTATIDV IYEMYTQMNA DATA SEQUENCE ELNYKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.733 176.870 -0.228 0.000 1.165 4 L CA 0.000 54.592 54.840 -0.413 0.000 0.813 4 L CB 0.000 41.569 42.059 -0.817 0.000 0.961 5 A N -0.370 122.399 122.820 -0.085 0.000 2.259 5 A HA 0.140 4.453 4.320 -0.011 0.000 0.208 5 A C 1.405 178.963 177.584 -0.043 0.000 1.201 5 A CA 0.639 52.694 52.037 0.029 0.000 0.824 5 A CB -0.289 18.730 19.000 0.031 0.000 0.838 5 A HN 0.365 nan 8.150 nan 0.000 0.485 6 E N 0.021 120.142 120.200 -0.131 0.000 2.371 6 E HA -0.002 4.341 4.350 -0.011 0.000 0.194 6 E C -0.167 176.025 176.600 -0.680 0.000 1.012 6 E CA 0.639 56.826 56.400 -0.354 0.000 0.860 6 E CB 0.002 29.470 29.700 -0.385 0.000 0.811 6 E HN 0.670 nan 8.360 nan 0.000 0.502 7 H N 0.063 119.100 119.070 -0.054 0.000 2.439 7 H HA 0.261 4.810 4.556 -0.013 0.000 0.230 7 H C 0.017 175.422 175.328 0.129 0.000 1.420 7 H CA -0.287 55.715 56.048 -0.076 0.000 1.305 7 H CB -0.045 29.493 29.762 -0.373 0.000 1.667 7 H HN -0.036 nan 8.280 nan 0.000 0.515 8 L N 1.497 122.824 121.223 0.172 0.000 2.461 8 L HA 0.010 4.343 4.340 -0.011 0.000 0.272 8 L C 0.352 177.312 176.870 0.150 0.000 1.197 8 L CA -0.384 54.568 54.840 0.187 0.000 0.836 8 L CB 0.528 42.646 42.059 0.098 0.000 1.105 8 L HN 0.091 nan 8.230 nan 0.000 0.477 9 L N 3.188 124.464 121.223 0.088 0.000 2.436 9 L HA 0.173 4.506 4.340 -0.011 0.000 0.265 9 L C 0.459 177.375 176.870 0.078 0.000 1.168 9 L CA 0.238 55.140 54.840 0.103 0.000 0.815 9 L CB 0.328 42.448 42.059 0.102 0.000 1.109 9 L HN 0.424 nan 8.230 nan 0.000 0.462 10 K N 3.232 123.690 120.400 0.096 0.000 2.319 10 K HA 0.210 4.524 4.320 -0.011 0.000 0.265 10 K C -2.170 174.466 176.600 0.059 0.000 1.000 10 K CA -1.463 54.869 56.287 0.075 0.000 0.943 10 K CB -0.111 32.440 32.500 0.084 0.000 0.950 10 K HN 0.405 nan 8.250 nan 0.000 0.485 11 P HA 0.003 nan 4.420 nan 0.000 0.270 11 P C -0.333 176.988 177.300 0.036 0.000 1.223 11 P CA -0.021 63.097 63.100 0.031 0.000 0.785 11 P CB 0.455 32.170 31.700 0.024 0.000 0.923 12 L N 2.844 124.083 121.223 0.027 0.000 2.426 12 L HA 0.228 4.561 4.340 -0.011 0.000 0.271 12 L C -1.196 175.688 176.870 0.023 0.000 1.169 12 L CA -1.609 53.247 54.840 0.026 0.000 0.836 12 L CB -0.443 41.625 42.059 0.016 0.000 1.112 12 L HN 0.358 nan 8.230 nan 0.000 0.465 13 P HA 0.090 nan 4.420 nan 0.000 0.274 13 P C 0.179 177.489 177.300 0.016 0.000 1.256 13 P CA -0.468 62.645 63.100 0.022 0.000 0.795 13 P CB 0.859 32.575 31.700 0.026 0.000 1.038 14 A N 1.301 124.130 122.820 0.014 0.000 1.978 14 A HA -0.205 4.108 4.320 -0.011 0.000 0.220 14 A C 1.410 179.000 177.584 0.009 0.000 1.170 14 A CA 2.122 54.166 52.037 0.011 0.000 0.636 14 A CB -1.274 17.732 19.000 0.010 0.000 0.810 14 A HN 0.692 nan 8.150 nan 0.000 0.448 15 D N -2.007 118.400 120.400 0.010 0.000 2.328 15 D HA 0.043 4.676 4.640 -0.011 0.000 0.221 15 D C 0.529 176.834 176.300 0.007 0.000 1.072 15 D CA 0.275 54.280 54.000 0.008 0.000 0.850 15 D CB -0.370 40.435 40.800 0.009 0.000 0.922 15 D HN 0.434 nan 8.370 nan 0.000 0.516 16 K N -0.873 119.532 120.400 0.009 0.000 3.209 16 K HA -0.151 4.162 4.320 -0.011 0.000 0.289 16 K C -0.563 176.039 176.600 0.003 0.000 1.191 16 K CA 0.594 56.884 56.287 0.006 0.000 0.851 16 K CB -0.922 31.581 32.500 0.005 0.000 1.242 16 K HN 0.302 nan 8.250 nan 0.000 0.480 17 Q N 0.449 120.253 119.800 0.007 0.000 2.279 17 Q HA 0.349 4.683 4.340 -0.011 0.000 0.256 17 Q C 0.179 176.183 176.000 0.007 0.000 0.937 17 Q CA -0.013 55.794 55.803 0.006 0.000 0.933 17 Q CB 0.814 29.560 28.738 0.014 0.000 1.189 17 Q HN 0.250 nan 8.270 nan 0.000 0.417 18 I N 2.244 122.805 120.570 -0.015 0.000 2.304 18 I HA 0.112 4.275 4.170 -0.011 0.000 0.291 18 I C 0.456 176.576 176.117 0.004 0.000 1.018 18 I CA -0.341 60.947 61.300 -0.019 0.000 1.260 18 I CB 0.852 38.783 38.000 -0.114 0.000 1.390 18 I HN 0.348 nan 8.210 nan 0.000 0.475 19 E N 4.143 124.373 120.200 0.050 0.000 2.376 19 E HA 0.038 4.381 4.350 -0.011 0.000 0.266 19 E C 0.693 177.331 176.600 0.064 0.000 1.009 19 E CA -0.020 56.422 56.400 0.070 0.000 0.902 19 E CB 0.886 30.637 29.700 0.086 0.000 0.972 19 E HN 0.590 nan 8.360 nan 0.000 0.439 20 T N 2.462 117.030 114.554 0.023 0.000 2.701 20 T HA -0.140 4.203 4.350 -0.011 0.000 0.263 20 T C 1.771 176.338 174.700 -0.222 0.000 1.040 20 T CA 1.200 63.252 62.100 -0.080 0.000 1.147 20 T CB -0.321 68.469 68.868 -0.129 0.000 0.865 20 T HN 0.727 nan 8.240 nan 0.000 0.426 21 G N 2.534 111.084 108.800 -0.415 0.000 2.514 21 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.217 21 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.217 21 G C -0.653 174.209 174.900 -0.064 0.000 1.198 21 G CA 0.802 45.688 45.100 -0.357 0.000 0.780 21 G HN 0.407 nan 8.290 nan 0.000 0.565 22 P HA -0.105 nan 4.420 nan 0.000 0.216 22 P C 1.584 178.960 177.300 0.126 0.000 1.150 22 P CA 0.699 63.854 63.100 0.091 0.000 0.837 22 P CB -0.118 31.647 31.700 0.108 0.000 0.786 23 F N 0.402 120.355 119.950 0.006 0.000 2.075 23 F HA -0.177 4.339 4.527 -0.017 0.000 0.297 23 F C 1.932 177.755 175.800 0.039 0.000 1.113 23 F CA 1.547 59.568 58.000 0.035 0.000 1.218 23 F CB -0.985 38.027 39.000 0.021 0.000 0.984 23 F HN -0.263 nan 8.300 nan 0.000 0.472 24 L N 0.076 121.278 121.223 -0.035 0.000 2.083 24 L HA -0.193 4.140 4.340 -0.011 0.000 0.209 24 L C 2.624 179.406 176.870 -0.147 0.000 1.083 24 L CA 1.594 56.346 54.840 -0.146 0.000 0.752 24 L CB -0.912 41.118 42.059 -0.048 0.000 0.899 24 L HN 0.224 nan 8.230 nan 0.000 0.433 25 E N 0.785 120.940 120.200 -0.074 0.000 2.051 25 E HA -0.240 4.103 4.350 -0.011 0.000 0.192 25 E C 2.164 178.750 176.600 -0.023 0.000 0.991 25 E CA 1.583 57.952 56.400 -0.052 0.000 0.799 25 E CB 0.058 29.777 29.700 0.031 0.000 0.748 25 E HN 0.425 nan 8.360 nan 0.000 0.449 26 A N 0.921 123.768 122.820 0.046 0.000 1.858 26 A HA -0.170 4.143 4.320 -0.011 0.000 0.216 26 A C 2.473 180.128 177.584 0.118 0.000 1.190 26 A CA 2.505 54.644 52.037 0.170 0.000 0.617 26 A CB -0.976 18.096 19.000 0.121 0.000 0.827 26 A HN 0.272 nan 8.150 nan 0.000 0.443 27 V N -1.231 118.606 119.914 -0.128 0.000 3.041 27 V HA -0.071 4.043 4.120 -0.011 0.000 0.260 27 V C 2.224 178.294 176.094 -0.040 0.000 1.105 27 V CA 1.909 64.158 62.300 -0.084 0.000 1.125 27 V CB -1.107 30.542 31.823 -0.290 0.000 0.730 27 V HN 0.715 nan 8.190 nan 0.000 0.479 28 S N -0.034 115.586 115.700 -0.133 0.000 2.500 28 S HA -0.221 4.242 4.470 -0.011 0.000 0.239 28 S C 1.717 176.194 174.600 -0.206 0.000 0.989 28 S CA 1.289 59.387 58.200 -0.170 0.000 0.951 28 S CB -1.092 61.965 63.200 -0.238 0.000 0.759 28 S HN 0.803 nan 8.310 nan 0.000 0.523 29 H N 0.719 119.780 119.070 -0.016 0.000 2.551 29 H HA 0.265 4.814 4.556 -0.012 0.000 0.266 29 H C 1.711 177.154 175.328 0.191 0.000 0.977 29 H CA 0.862 56.913 56.048 0.006 0.000 1.163 29 H CB 0.042 29.761 29.762 -0.072 0.000 1.381 29 H HN 0.456 nan 8.280 nan 0.000 0.581 30 L N 0.270 121.660 121.223 0.279 0.000 2.127 30 L HA 0.012 4.345 4.340 -0.011 0.000 0.203 30 L C -0.409 176.703 176.870 0.402 0.000 1.080 30 L CA 0.396 55.433 54.840 0.328 0.000 0.768 30 L CB -1.353 40.818 42.059 0.187 0.000 0.924 30 L HN 0.101 nan 8.230 nan 0.000 0.444 31 P HA -0.130 nan 4.420 nan 0.000 0.216 31 P C -1.357 176.147 177.300 0.341 0.000 1.150 31 P CA 1.553 64.886 63.100 0.390 0.000 0.843 31 P CB -0.927 30.884 31.700 0.185 0.000 0.787 32 P HA -0.164 nan 4.420 nan 0.000 0.218 32 P C 1.012 178.292 177.300 -0.032 0.000 1.146 32 P CA 1.185 64.306 63.100 0.035 0.000 0.813 32 P CB -0.610 31.041 31.700 -0.081 0.000 0.778 33 F N -2.395 117.522 119.950 -0.055 0.000 2.250 33 F HA -0.129 4.394 4.527 -0.006 0.000 0.301 33 F C 1.842 177.484 175.800 -0.263 0.000 1.077 33 F CA 1.143 59.026 58.000 -0.197 0.000 1.348 33 F CB -1.128 37.686 39.000 -0.311 0.000 1.040 33 F HN -0.117 nan 8.300 nan 0.000 0.509 34 F N 0.148 120.146 119.950 0.080 0.000 2.365 34 F HA -0.151 4.369 4.527 -0.012 0.000 0.300 34 F C 1.970 177.745 175.800 -0.042 0.000 1.090 34 F CA 0.964 58.934 58.000 -0.051 0.000 1.408 34 F CB -0.605 38.414 39.000 0.031 0.000 1.060 34 F HN -0.072 nan 8.300 nan 0.000 0.534 35 D N -1.227 119.254 120.400 0.136 0.000 2.312 35 D HA -0.063 4.571 4.640 -0.011 0.000 0.211 35 D C 1.599 177.918 176.300 0.031 0.000 0.964 35 D CA 0.806 54.856 54.000 0.083 0.000 0.877 35 D CB -0.263 40.562 40.800 0.042 0.000 0.924 35 D HN 0.273 nan 8.370 nan 0.000 0.515 36 C N 0.171 119.458 119.300 -0.020 0.000 2.855 36 C HA 0.229 4.682 4.460 -0.011 0.000 0.279 36 C C 1.722 176.698 174.990 -0.024 0.000 1.270 36 C CA -0.404 58.593 59.018 -0.036 0.000 1.702 36 C CB -0.652 27.037 27.740 -0.085 0.000 1.949 36 C HN 0.167 nan 8.230 nan 0.000 0.618 37 L N 0.958 122.141 121.223 -0.066 0.000 2.592 37 L HA 0.288 4.622 4.340 -0.011 0.000 0.227 37 L C 1.865 178.804 176.870 0.116 0.000 1.127 37 L CA 1.220 56.005 54.840 -0.092 0.000 0.884 37 L CB -1.138 40.520 42.059 -0.668 0.000 1.065 37 L HN 0.473 nan 8.230 nan 0.000 0.457 38 G N -0.639 108.247 108.800 0.143 0.000 2.160 38 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.244 38 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.244 38 G C 0.323 175.346 174.900 0.205 0.000 1.022 38 G CA 0.427 45.619 45.100 0.154 0.000 0.741 38 G HN 0.437 nan 8.290 nan 0.000 0.508 39 S N -0.484 115.411 115.700 0.324 0.000 2.543 39 S HA 0.717 5.180 4.470 -0.011 0.000 0.271 39 S C -1.296 173.431 174.600 0.212 0.000 1.148 39 S CA -0.341 58.004 58.200 0.242 0.000 0.914 39 S CB 1.969 65.268 63.200 0.166 0.000 1.096 39 S HN -0.018 nan 8.310 nan 0.000 0.471 40 P HA -0.012 nan 4.420 nan 0.000 0.226 40 P C 1.432 178.698 177.300 -0.056 0.000 1.153 40 P CA 0.554 63.670 63.100 0.027 0.000 0.777 40 P CB 0.008 31.707 31.700 -0.003 0.000 0.794 41 V N -0.802 119.002 119.914 -0.184 0.000 2.568 41 V HA -0.206 3.907 4.120 -0.011 0.000 0.253 41 V C 2.023 177.881 176.094 -0.392 0.000 1.072 41 V CA 1.656 63.746 62.300 -0.351 0.000 1.084 41 V CB -1.414 30.113 31.823 -0.493 0.000 0.676 41 V HN -0.017 nan 8.190 nan 0.000 0.469 42 F N -0.166 119.787 119.950 0.004 0.000 2.748 42 F HA -0.020 4.500 4.527 -0.011 0.000 0.299 42 F C 2.313 178.079 175.800 -0.056 0.000 1.154 42 F CA 0.896 58.901 58.000 0.008 0.000 1.446 42 F CB -1.177 37.932 39.000 0.181 0.000 1.112 42 F HN 0.049 nan 8.300 nan 0.000 0.584 43 T N 1.113 115.713 114.554 0.077 0.000 2.708 43 T HA -0.110 4.233 4.350 -0.011 0.000 0.266 43 T C -0.398 174.277 174.700 -0.042 0.000 1.037 43 T CA 1.491 63.607 62.100 0.027 0.000 1.146 43 T CB -1.081 67.796 68.868 0.014 0.000 0.865 43 T HN 0.121 nan 8.240 nan 0.000 0.435 44 P HA 0.175 nan 4.420 nan 0.000 0.225 44 P C 1.284 178.498 177.300 -0.143 0.000 1.156 44 P CA 0.571 63.608 63.100 -0.105 0.000 0.787 44 P CB -0.139 31.492 31.700 -0.114 0.000 0.802 45 I N 0.001 120.462 120.570 -0.181 0.000 2.163 45 I HA -0.216 3.947 4.170 -0.011 0.000 0.240 45 I C 2.535 178.412 176.117 -0.401 0.000 1.081 45 I CA 1.379 62.499 61.300 -0.301 0.000 1.353 45 I CB -0.402 37.382 38.000 -0.361 0.000 1.054 45 I HN -0.096 nan 8.210 nan 0.000 0.407 46 K N 1.375 121.540 120.400 -0.392 0.000 2.044 46 K HA -0.253 4.060 4.320 -0.011 0.000 0.210 46 K C 2.146 178.673 176.600 -0.121 0.000 1.049 46 K CA 1.830 57.971 56.287 -0.243 0.000 0.927 46 K CB -0.156 32.320 32.500 -0.041 0.000 0.713 46 K HN 0.320 nan 8.250 nan 0.000 0.443 47 A N 1.471 124.231 122.820 -0.099 0.000 1.933 47 A HA -0.221 4.092 4.320 -0.011 0.000 0.218 47 A C 1.998 179.537 177.584 -0.075 0.000 1.175 47 A CA 1.905 53.900 52.037 -0.070 0.000 0.628 47 A CB -0.691 18.269 19.000 -0.068 0.000 0.814 47 A HN 0.598 nan 8.150 nan 0.000 0.444 48 D N -0.033 120.305 120.400 -0.104 0.000 2.084 48 D HA -0.151 4.483 4.640 -0.011 0.000 0.194 48 D C 1.923 178.194 176.300 -0.047 0.000 0.990 48 D CA 1.660 55.604 54.000 -0.093 0.000 0.826 48 D CB -0.065 40.666 40.800 -0.115 0.000 0.971 48 D HN 0.491 nan 8.370 nan 0.000 0.453 49 I N 0.548 121.088 120.570 -0.050 0.000 2.163 49 I HA -0.222 3.941 4.170 -0.011 0.000 0.240 49 I C 2.764 178.897 176.117 0.026 0.000 1.081 49 I CA 0.640 61.949 61.300 0.014 0.000 1.353 49 I CB -0.256 37.762 38.000 0.031 0.000 1.054 49 I HN -0.057 nan 8.210 nan 0.000 0.407 50 S N 0.801 116.505 115.700 0.007 0.000 2.370 50 S HA -0.157 4.306 4.470 -0.011 0.000 0.226 50 S C 2.124 176.728 174.600 0.006 0.000 1.033 50 S CA 1.444 59.650 58.200 0.011 0.000 1.011 50 S CB -0.818 62.384 63.200 0.003 0.000 0.852 50 S HN 0.660 nan 8.310 nan 0.000 0.457 51 G N 2.428 111.223 108.800 -0.008 0.000 2.440 51 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.218 51 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.218 51 G C 1.390 176.296 174.900 0.009 0.000 1.154 51 G CA 0.816 45.910 45.100 -0.009 0.000 0.767 51 G HN 0.422 nan 8.290 nan 0.000 0.552 52 N N 0.614 119.328 118.700 0.024 0.000 2.142 52 N HA -0.022 4.712 4.740 -0.011 0.000 0.186 52 N C 2.310 177.862 175.510 0.069 0.000 1.023 52 N CA 0.745 53.829 53.050 0.056 0.000 0.852 52 N CB -0.217 38.323 38.487 0.088 0.000 0.998 52 N HN 0.342 nan 8.380 nan 0.000 0.424 53 I N 1.077 121.685 120.570 0.063 0.000 2.118 53 I HA -0.295 3.868 4.170 -0.011 0.000 0.241 53 I C 2.062 178.206 176.117 0.045 0.000 1.070 53 I CA 1.225 62.558 61.300 0.055 0.000 1.327 53 I CB -0.701 37.312 38.000 0.022 0.000 1.034 53 I HN 0.109 nan 8.210 nan 0.000 0.405 54 T N 0.638 115.211 114.554 0.030 0.000 2.720 54 T HA -0.216 4.127 4.350 -0.011 0.000 0.268 54 T C 1.889 176.611 174.700 0.037 0.000 1.037 54 T CA 1.414 63.531 62.100 0.029 0.000 1.144 54 T CB -0.196 68.682 68.868 0.016 0.000 0.864 54 T HN 0.323 nan 8.240 nan 0.000 0.444 55 K N 0.330 120.752 120.400 0.036 0.000 2.057 55 K HA -0.017 4.297 4.320 -0.011 0.000 0.207 55 K C 2.191 178.816 176.600 0.041 0.000 1.049 55 K CA 1.230 57.538 56.287 0.036 0.000 0.931 55 K CB -0.301 32.219 32.500 0.034 0.000 0.714 55 K HN 0.362 nan 8.250 nan 0.000 0.440 56 I N 0.811 121.416 120.570 0.058 0.000 2.233 56 I HA -0.222 3.942 4.170 -0.011 0.000 0.243 56 I C 2.355 178.517 176.117 0.075 0.000 1.093 56 I CA 0.860 62.197 61.300 0.061 0.000 1.380 56 I CB -0.146 37.917 38.000 0.104 0.000 1.067 56 I HN -0.017 nan 8.210 nan 0.000 0.413 57 K N 1.873 122.326 120.400 0.088 0.000 2.063 57 K HA -0.145 4.168 4.320 -0.011 0.000 0.208 57 K C 2.012 178.702 176.600 0.150 0.000 1.048 57 K CA 1.900 58.267 56.287 0.134 0.000 0.928 57 K CB -0.468 32.087 32.500 0.093 0.000 0.713 57 K HN 0.299 nan 8.250 nan 0.000 0.442 58 A N -0.180 122.690 122.820 0.084 0.000 1.969 58 A HA -0.051 4.262 4.320 -0.011 0.000 0.218 58 A C 2.290 179.898 177.584 0.041 0.000 1.169 58 A CA 1.570 53.645 52.037 0.065 0.000 0.635 58 A CB -0.541 18.486 19.000 0.044 0.000 0.810 58 A HN 0.121 nan 8.150 nan 0.000 0.445 59 V N -1.364 118.543 119.914 -0.012 0.000 2.307 59 V HA -0.266 3.847 4.120 -0.011 0.000 0.245 59 V C 2.316 178.295 176.094 -0.193 0.000 1.045 59 V CA 2.025 64.223 62.300 -0.169 0.000 1.024 59 V CB -1.077 30.561 31.823 -0.307 0.000 0.651 59 V HN 0.709 nan 8.190 nan 0.000 0.449 60 Y N 1.767 121.961 120.300 -0.176 0.000 2.114 60 Y HA -0.309 4.236 4.550 -0.009 0.000 0.282 60 Y C 2.320 178.316 175.900 0.160 0.000 1.165 60 Y CA 2.213 60.347 58.100 0.057 0.000 1.148 60 Y CB -0.492 38.015 38.460 0.077 0.000 0.972 60 Y HN 0.328 nan 8.280 nan 0.000 0.504 61 D N -0.799 119.637 120.400 0.061 0.000 2.218 61 D HA -0.150 4.484 4.640 -0.011 0.000 0.204 61 D C 2.298 178.586 176.300 -0.020 0.000 0.976 61 D CA 1.812 55.797 54.000 -0.025 0.000 0.853 61 D CB -0.529 40.310 40.800 0.066 0.000 0.939 61 D HN 0.628 nan 8.370 nan 0.000 0.481 62 T N -2.128 112.458 114.554 0.054 0.000 2.867 62 T HA -0.121 4.222 4.350 -0.011 0.000 0.268 62 T C 0.978 175.726 174.700 0.080 0.000 1.057 62 T CA 0.637 62.788 62.100 0.085 0.000 1.136 62 T CB 0.206 69.156 68.868 0.136 0.000 0.874 62 T HN -0.117 nan 8.240 nan 0.000 0.466 63 N N 0.884 119.661 118.700 0.130 0.000 2.839 63 N HA 0.292 5.025 4.740 -0.011 0.000 0.230 63 N C -2.851 172.628 175.510 -0.051 0.000 1.388 63 N CA -1.430 51.627 53.050 0.011 0.000 0.747 63 N CB 1.659 40.103 38.487 -0.071 0.000 1.411 63 N HN -0.042 nan 8.380 nan 0.000 0.556 64 P HA -0.065 nan 4.420 nan 0.000 0.216 64 P C 1.098 178.338 177.300 -0.100 0.000 1.150 64 P CA 1.274 64.093 63.100 -0.468 0.000 0.837 64 P CB 0.444 31.854 31.700 -0.483 0.000 0.786 65 A N -0.055 122.714 122.820 -0.086 0.000 1.873 65 A HA -0.211 4.103 4.320 -0.011 0.000 0.215 65 A C 2.283 179.812 177.584 -0.091 0.000 1.186 65 A CA 1.858 53.865 52.037 -0.050 0.000 0.616 65 A CB -1.203 17.762 19.000 -0.057 0.000 0.823 65 A HN 0.118 nan 8.150 nan 0.000 0.442 66 K N -1.732 118.534 120.400 -0.223 0.000 2.148 66 K HA -0.077 4.237 4.320 -0.011 0.000 0.204 66 K C 0.031 176.355 176.600 -0.460 0.000 1.050 66 K CA 1.116 57.154 56.287 -0.415 0.000 0.942 66 K CB -0.151 31.938 32.500 -0.685 0.000 0.724 66 K HN 0.391 nan 8.250 nan 0.000 0.446 67 F N 0.612 120.597 119.950 0.059 0.000 2.837 67 F HA 0.315 4.834 4.527 -0.012 0.000 0.298 67 F C 1.502 177.459 175.800 0.261 0.000 1.161 67 F CA -0.535 57.559 58.000 0.157 0.000 1.353 67 F CB 0.061 39.188 39.000 0.212 0.000 0.951 67 F HN -0.047 nan 8.300 nan 0.000 0.508 68 R N 0.480 121.146 120.500 0.277 0.000 2.103 68 R HA -0.136 4.197 4.340 -0.011 0.000 0.242 68 R C 0.819 177.257 176.300 0.229 0.000 1.142 68 R CA 1.836 58.100 56.100 0.273 0.000 0.960 68 R CB -0.125 30.259 30.300 0.141 0.000 0.858 68 R HN 0.385 nan 8.270 nan 0.000 0.439 69 T N -3.883 110.774 114.554 0.170 0.000 2.926 69 T HA 0.304 4.647 4.350 -0.011 0.000 0.289 69 T C 1.266 176.027 174.700 0.103 0.000 1.054 69 T CA -0.936 61.226 62.100 0.104 0.000 1.015 69 T CB 1.473 70.377 68.868 0.060 0.000 1.167 69 T HN 0.036 nan 8.240 nan 0.000 0.526 70 L N 0.202 121.439 121.223 0.023 0.000 2.093 70 L HA -0.069 4.265 4.340 -0.011 0.000 0.208 70 L C 3.018 179.905 176.870 0.028 0.000 1.085 70 L CA 1.376 56.215 54.840 -0.001 0.000 0.755 70 L CB -0.673 41.307 42.059 -0.131 0.000 0.904 70 L HN 0.757 nan 8.230 nan 0.000 0.435 71 Q N 0.984 120.791 119.800 0.011 0.000 2.077 71 Q HA -0.238 4.096 4.340 -0.011 0.000 0.206 71 Q C 1.934 177.959 176.000 0.043 0.000 0.989 71 Q CA 2.029 57.839 55.803 0.011 0.000 0.853 71 Q CB -0.207 28.532 28.738 0.001 0.000 0.907 71 Q HN 0.370 nan 8.270 nan 0.000 0.418 72 N N -0.027 118.718 118.700 0.075 0.000 2.061 72 N HA -0.160 4.573 4.740 -0.011 0.000 0.193 72 N C 1.776 177.409 175.510 0.205 0.000 1.030 72 N CA 1.649 54.759 53.050 0.099 0.000 0.856 72 N CB -0.388 38.165 38.487 0.111 0.000 1.023 72 N HN 0.374 nan 8.380 nan 0.000 0.424 73 I N 0.330 121.077 120.570 0.294 0.000 2.118 73 I HA -0.289 3.875 4.170 -0.011 0.000 0.241 73 I C 1.902 178.171 176.117 0.254 0.000 1.070 73 I CA 0.990 62.504 61.300 0.356 0.000 1.327 73 I CB -0.253 37.864 38.000 0.195 0.000 1.034 73 I HN 0.055 nan 8.210 nan 0.000 0.405 74 L N 0.661 121.979 121.223 0.159 0.000 2.017 74 L HA -0.228 4.105 4.340 -0.011 0.000 0.208 74 L C 2.682 179.545 176.870 -0.012 0.000 1.073 74 L CA 2.002 56.945 54.840 0.172 0.000 0.745 74 L CB -0.879 41.221 42.059 0.069 0.000 0.894 74 L HN 0.395 nan 8.230 nan 0.000 0.432 75 E N -1.010 119.162 120.200 -0.047 0.000 2.072 75 E HA -0.150 4.193 4.350 -0.011 0.000 0.190 75 E C 2.085 178.591 176.600 -0.157 0.000 0.982 75 E CA 1.559 57.867 56.400 -0.152 0.000 0.803 75 E CB -0.618 29.023 29.700 -0.097 0.000 0.755 75 E HN 0.265 nan 8.360 nan 0.000 0.453 76 V N 1.972 121.866 119.914 -0.033 0.000 2.332 76 V HA -0.255 3.859 4.120 -0.011 0.000 0.248 76 V C 2.310 178.402 176.094 -0.002 0.000 1.055 76 V CA 2.355 64.648 62.300 -0.011 0.000 1.038 76 V CB -0.590 31.260 31.823 0.045 0.000 0.651 76 V HN 0.290 nan 8.190 nan 0.000 0.450 77 E N -0.229 120.021 120.200 0.082 0.000 2.107 77 E HA -0.218 4.125 4.350 -0.011 0.000 0.191 77 E C 2.304 178.806 176.600 -0.163 0.000 0.982 77 E CA 0.940 57.456 56.400 0.194 0.000 0.809 77 E CB -0.148 29.855 29.700 0.505 0.000 0.756 77 E HN 0.503 nan 8.360 nan 0.000 0.459 78 K N 1.142 121.014 120.400 -0.880 0.000 2.044 78 K HA -0.276 4.037 4.320 -0.011 0.000 0.210 78 K C 2.135 178.458 176.600 -0.462 0.000 1.049 78 K CA 1.773 57.298 56.287 -1.270 0.000 0.927 78 K CB 0.016 31.581 32.500 -1.558 0.000 0.713 78 K HN -0.093 nan 8.250 nan 0.000 0.443 79 E N 0.624 120.636 120.200 -0.312 0.000 2.072 79 E HA -0.152 4.191 4.350 -0.011 0.000 0.191 79 E C 1.919 178.437 176.600 -0.136 0.000 0.985 79 E CA 1.357 57.648 56.400 -0.181 0.000 0.801 79 E CB -0.099 29.508 29.700 -0.155 0.000 0.750 79 E HN 0.313 nan 8.360 nan 0.000 0.452 80 M N -1.145 118.361 119.600 -0.155 0.000 2.254 80 M HA -0.119 4.354 4.480 -0.011 0.000 0.265 80 M C 0.891 177.019 176.300 -0.287 0.000 1.066 80 M CA 1.389 56.540 55.300 -0.248 0.000 1.123 80 M CB 0.089 32.485 32.600 -0.341 0.000 1.388 80 M HN 0.194 nan 8.290 nan 0.000 0.425 81 Y N -0.732 119.577 120.300 0.016 0.000 2.498 81 Y HA 0.293 4.836 4.550 -0.012 0.000 0.259 81 Y C 1.662 177.610 175.900 0.080 0.000 1.086 81 Y CA 0.524 58.671 58.100 0.079 0.000 1.287 81 Y CB -0.137 38.428 38.460 0.176 0.000 1.146 81 Y HN 0.425 nan 8.280 nan 0.000 0.523 82 G N 1.189 110.100 108.800 0.185 0.000 2.565 82 G HA2 -0.408 3.545 3.960 -0.011 0.000 0.295 82 G HA3 -0.408 3.545 3.960 -0.011 0.000 0.295 82 G C 1.419 176.442 174.900 0.205 0.000 1.165 82 G CA 0.727 45.911 45.100 0.139 0.000 0.977 82 G HN 0.624 nan 8.290 nan 0.000 0.546 83 A N -0.316 122.601 122.820 0.161 0.000 2.119 83 A HA 0.336 4.650 4.320 -0.011 0.000 0.217 83 A C 2.001 179.672 177.584 0.145 0.000 1.153 83 A CA 2.239 54.361 52.037 0.141 0.000 0.692 83 A CB -0.303 18.752 19.000 0.092 0.000 0.799 83 A HN 0.686 nan 8.150 nan 0.000 0.458 84 E N -1.881 118.419 120.200 0.167 0.000 2.385 84 E HA 0.036 4.379 4.350 -0.011 0.000 0.194 84 E C 0.271 176.929 176.600 0.096 0.000 1.013 84 E CA -0.123 56.335 56.400 0.097 0.000 0.866 84 E CB -0.031 29.714 29.700 0.075 0.000 0.832 84 E HN 0.737 nan 8.360 nan 0.000 0.500 85 W N 2.784 124.089 121.300 0.008 0.000 2.218 85 W HA 0.167 4.819 4.660 -0.013 0.000 0.326 85 W C -1.575 174.950 176.519 0.011 0.000 1.276 85 W CA -1.742 55.602 57.345 -0.001 0.000 1.210 85 W CB 0.899 30.405 29.460 0.076 0.000 1.143 85 W HN -0.075 nan 8.180 nan 0.000 0.563 86 P HA -0.014 nan 4.420 nan 0.000 0.255 86 P C 0.131 177.073 177.300 -0.596 0.000 1.248 86 P CA 0.569 62.768 63.100 -1.501 0.000 0.807 86 P CB 0.198 30.917 31.700 -1.636 0.000 1.150 87 K N 1.505 121.721 120.400 -0.306 0.000 3.322 87 K HA 0.237 4.551 4.320 -0.011 0.000 0.291 87 K C -0.150 176.357 176.600 -0.154 0.000 1.131 87 K CA -0.121 56.075 56.287 -0.152 0.000 1.185 87 K CB -0.636 31.792 32.500 -0.121 0.000 1.338 87 K HN 0.046 nan 8.250 nan 0.000 0.380 88 V N -3.869 115.925 119.914 -0.200 0.000 3.204 88 V HA 0.767 4.880 4.120 -0.011 0.000 0.298 88 V C 0.191 176.156 176.094 -0.215 0.000 1.328 88 V CA -0.374 61.761 62.300 -0.276 0.000 1.035 88 V CB 1.068 32.527 31.823 -0.606 0.000 1.095 88 V HN 0.465 nan 8.190 nan 0.000 0.442 89 G N 1.809 110.497 108.800 -0.187 0.000 2.575 89 G HA2 0.081 4.034 3.960 -0.011 0.000 0.267 89 G HA3 0.081 4.034 3.960 -0.011 0.000 0.267 89 G C 1.046 175.966 174.900 0.032 0.000 1.264 89 G CA 1.240 46.317 45.100 -0.038 0.000 0.935 89 G HN 2.444 nan 8.290 nan 0.000 0.568 90 A N -1.939 120.918 122.820 0.062 0.000 2.015 90 A HA 0.161 4.474 4.320 -0.011 0.000 0.219 90 A C 2.593 180.246 177.584 0.114 0.000 1.163 90 A CA 2.898 54.971 52.037 0.060 0.000 0.646 90 A CB -0.925 18.070 19.000 -0.009 0.000 0.806 90 A HN 1.363 nan 8.150 nan 0.000 0.448 91 T N 0.227 114.872 114.554 0.153 0.000 2.684 91 T HA -0.181 4.162 4.350 -0.011 0.000 0.267 91 T C 1.808 176.592 174.700 0.139 0.000 1.036 91 T CA 1.676 63.880 62.100 0.174 0.000 1.148 91 T CB -0.361 68.618 68.868 0.185 0.000 0.863 91 T HN 0.324 nan 8.240 nan 0.000 0.436 92 L N 1.181 122.443 121.223 0.064 0.000 2.056 92 L HA 0.121 4.455 4.340 -0.011 0.000 0.207 92 L C 2.604 179.586 176.870 0.188 0.000 1.078 92 L CA 1.795 56.698 54.840 0.105 0.000 0.749 92 L CB -1.073 41.039 42.059 0.089 0.000 0.901 92 L HN 0.229 nan 8.230 nan 0.000 0.433 93 A N -0.771 122.134 122.820 0.142 0.000 1.877 93 A HA -0.200 4.113 4.320 -0.011 0.000 0.216 93 A C 2.228 179.897 177.584 0.142 0.000 1.186 93 A CA 1.829 53.954 52.037 0.148 0.000 0.620 93 A CB -1.040 18.018 19.000 0.098 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.443 94 L N -0.730 120.567 121.223 0.124 0.000 2.131 94 L HA -0.122 4.211 4.340 -0.011 0.000 0.210 94 L C 2.423 179.205 176.870 -0.148 0.000 1.092 94 L CA 2.228 57.120 54.840 0.087 0.000 0.759 94 L CB -0.401 41.764 42.059 0.177 0.000 0.903 94 L HN 0.541 nan 8.230 nan 0.000 0.435 95 M N -2.295 117.163 119.600 -0.236 0.000 2.117 95 M HA -0.247 4.227 4.480 -0.011 0.000 0.262 95 M C 1.960 177.861 176.300 -0.665 0.000 1.065 95 M CA 2.008 56.873 55.300 -0.724 0.000 1.114 95 M CB -0.220 32.053 32.600 -0.544 0.000 1.361 95 M HN 0.342 nan 8.290 nan 0.000 0.408 96 W N -0.225 120.914 121.300 -0.268 0.000 2.523 96 W HA -0.057 4.598 4.660 -0.009 0.000 0.278 96 W C 1.978 178.424 176.519 -0.122 0.000 1.236 96 W CA 0.089 57.309 57.345 -0.208 0.000 1.306 96 W CB -0.395 28.989 29.460 -0.127 0.000 1.101 96 W HN 0.205 nan 8.180 nan 0.000 0.577 97 L N 2.222 123.521 121.223 0.127 0.000 2.042 97 L HA -0.220 4.114 4.340 -0.011 0.000 0.210 97 L C 2.515 179.449 176.870 0.106 0.000 1.076 97 L CA 2.320 57.240 54.840 0.134 0.000 0.749 97 L CB -1.049 41.109 42.059 0.165 0.000 0.893 97 L HN 0.085 nan 8.230 nan 0.000 0.432 98 K N -0.806 119.577 120.400 -0.029 0.000 2.103 98 K HA -0.216 4.098 4.320 -0.011 0.000 0.207 98 K C 2.132 178.794 176.600 0.103 0.000 1.048 98 K CA 1.722 58.001 56.287 -0.013 0.000 0.930 98 K CB -0.461 31.844 32.500 -0.324 0.000 0.716 98 K HN 0.318 nan 8.250 nan 0.000 0.444 99 R N 0.492 120.979 120.500 -0.023 0.000 2.090 99 R HA -0.007 4.326 4.340 -0.011 0.000 0.228 99 R C 2.689 179.105 176.300 0.193 0.000 1.110 99 R CA 1.257 57.393 56.100 0.060 0.000 0.973 99 R CB -0.498 29.699 30.300 -0.171 0.000 0.869 99 R HN 0.493 nan 8.270 nan 0.000 0.440 100 G N 1.177 110.098 108.800 0.201 0.000 2.418 100 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.217 100 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.217 100 G C 1.431 176.544 174.900 0.355 0.000 1.158 100 G CA 0.427 45.681 45.100 0.257 0.000 0.771 100 G HN 0.100 nan 8.290 nan 0.000 0.545 101 L N -0.201 121.211 121.223 0.314 0.000 2.046 101 L HA -0.053 4.281 4.340 -0.011 0.000 0.208 101 L C 2.903 179.944 176.870 0.285 0.000 1.077 101 L CA 1.355 56.410 54.840 0.358 0.000 0.747 101 L CB -0.371 41.851 42.059 0.272 0.000 0.896 101 L HN 0.156 nan 8.230 nan 0.000 0.432 102 R N 0.349 120.973 120.500 0.206 0.000 2.081 102 R HA -0.223 4.110 4.340 -0.011 0.000 0.235 102 R C 2.209 178.617 176.300 0.180 0.000 1.131 102 R CA 1.586 57.747 56.100 0.102 0.000 0.960 102 R CB -0.865 29.464 30.300 0.047 0.000 0.856 102 R HN 0.271 nan 8.270 nan 0.000 0.436 103 F N 0.381 120.420 119.950 0.149 0.000 2.065 103 F HA -0.196 4.326 4.527 -0.009 0.000 0.298 103 F C 1.819 177.770 175.800 0.252 0.000 1.112 103 F CA 2.001 60.106 58.000 0.177 0.000 1.212 103 F CB -0.230 38.879 39.000 0.182 0.000 0.975 103 F HN 0.027 nan 8.300 nan 0.000 0.476 104 I N 0.259 121.173 120.570 0.573 0.000 2.226 104 I HA -0.329 3.835 4.170 -0.011 0.000 0.245 104 I C 2.611 178.982 176.117 0.424 0.000 1.100 104 I CA 1.664 63.267 61.300 0.506 0.000 1.374 104 I CB -0.785 37.527 38.000 0.519 0.000 1.057 104 I HN 0.369 nan 8.210 nan 0.000 0.413 105 Q N 1.021 121.100 119.800 0.465 0.000 2.030 105 Q HA -0.205 4.128 4.340 -0.011 0.000 0.204 105 Q C 2.405 178.499 176.000 0.157 0.000 0.986 105 Q CA 2.280 58.307 55.803 0.373 0.000 0.843 105 Q CB -0.062 28.774 28.738 0.164 0.000 0.904 105 Q HN 0.373 nan 8.270 nan 0.000 0.420 106 V N 0.910 120.853 119.914 0.048 0.000 2.343 106 V HA -0.229 3.884 4.120 -0.011 0.000 0.247 106 V C 2.141 178.219 176.094 -0.027 0.000 1.051 106 V CA 1.915 64.197 62.300 -0.029 0.000 1.036 106 V CB -0.832 30.940 31.823 -0.084 0.000 0.654 106 V HN 0.408 nan 8.190 nan 0.000 0.451 107 F N 0.560 120.359 119.950 -0.253 0.000 2.075 107 F HA -0.189 4.331 4.527 -0.012 0.000 0.297 107 F C 2.072 177.819 175.800 -0.088 0.000 1.113 107 F CA 1.800 59.651 58.000 -0.249 0.000 1.218 107 F CB -0.383 38.389 39.000 -0.379 0.000 0.984 107 F HN 0.020 nan 8.300 nan 0.000 0.472 108 L N -0.116 121.125 121.223 0.031 0.000 2.042 108 L HA -0.244 4.089 4.340 -0.011 0.000 0.210 108 L C 2.556 179.381 176.870 -0.075 0.000 1.076 108 L CA 1.749 56.559 54.840 -0.049 0.000 0.749 108 L CB -0.932 41.200 42.059 0.121 0.000 0.893 108 L HN 0.243 nan 8.230 nan 0.000 0.432 109 Q N -0.199 119.592 119.800 -0.015 0.000 2.084 109 Q HA -0.216 4.117 4.340 -0.011 0.000 0.202 109 Q C 2.408 178.369 176.000 -0.065 0.000 0.978 109 Q CA 2.191 57.983 55.803 -0.020 0.000 0.844 109 Q CB -0.326 28.413 28.738 0.001 0.000 0.898 109 Q HN 0.325 nan 8.270 nan 0.000 0.426 110 S N -0.765 114.875 115.700 -0.101 0.000 2.365 110 S HA -0.138 4.325 4.470 -0.011 0.000 0.225 110 S C 1.796 176.307 174.600 -0.149 0.000 1.039 110 S CA 1.376 59.506 58.200 -0.117 0.000 1.033 110 S CB -0.368 62.758 63.200 -0.123 0.000 0.887 110 S HN 0.478 nan 8.310 nan 0.000 0.447 111 I N 1.364 121.789 120.570 -0.242 0.000 2.142 111 I HA -0.186 3.978 4.170 -0.011 0.000 0.240 111 I C 2.628 178.681 176.117 -0.106 0.000 1.078 111 I CA 1.096 62.267 61.300 -0.216 0.000 1.343 111 I CB -1.740 36.071 38.000 -0.315 0.000 1.046 111 I HN 0.430 nan 8.210 nan 0.000 0.405 112 C N 0.941 120.191 119.300 -0.082 0.000 2.413 112 C HA -0.167 4.286 4.460 -0.011 0.000 0.277 112 C C 2.113 177.083 174.990 -0.035 0.000 1.265 112 C CA 0.649 59.643 59.018 -0.041 0.000 1.752 112 C CB -1.113 26.615 27.740 -0.020 0.000 1.998 112 C HN 0.487 nan 8.230 nan 0.000 0.489 113 D N -0.187 120.189 120.400 -0.042 0.000 2.363 113 D HA 0.154 4.787 4.640 -0.011 0.000 0.226 113 D C 1.753 178.035 176.300 -0.030 0.000 1.020 113 D CA 1.156 55.137 54.000 -0.031 0.000 0.892 113 D CB -0.456 40.325 40.800 -0.032 0.000 0.900 113 D HN 0.577 nan 8.370 nan 0.000 0.531 114 G N 1.327 110.106 108.800 -0.036 0.000 2.160 114 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.251 114 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.251 114 G C -0.060 174.825 174.900 -0.025 0.000 1.008 114 G CA -0.053 45.031 45.100 -0.028 0.000 0.724 114 G HN 0.367 nan 8.290 nan 0.000 0.514 115 E N 0.411 120.590 120.200 -0.035 0.000 2.360 115 E HA 0.521 4.864 4.350 -0.011 0.000 0.269 115 E C 0.896 177.484 176.600 -0.021 0.000 1.022 115 E CA 0.029 56.414 56.400 -0.025 0.000 0.887 115 E CB 0.538 30.220 29.700 -0.030 0.000 0.990 115 E HN 0.709 nan 8.360 nan 0.000 0.426 116 R N 1.296 121.796 120.500 -0.001 0.000 2.716 116 R HA 0.314 4.647 4.340 -0.011 0.000 0.271 116 R C -1.581 174.738 176.300 0.031 0.000 1.028 116 R CA -0.974 55.135 56.100 0.014 0.000 0.883 116 R CB 0.821 31.129 30.300 0.014 0.000 1.250 116 R HN 0.353 nan 8.270 nan 0.000 0.465 117 D N 1.111 121.544 120.400 0.055 0.000 2.347 117 D HA 0.096 4.729 4.640 -0.011 0.000 0.235 117 D C 0.716 177.052 176.300 0.060 0.000 1.149 117 D CA -0.260 53.785 54.000 0.075 0.000 0.850 117 D CB 1.214 42.090 40.800 0.127 0.000 1.061 117 D HN 0.453 nan 8.370 nan 0.000 0.487 118 E N 3.065 123.284 120.200 0.032 0.000 2.130 118 E HA -0.194 4.150 4.350 -0.011 0.000 0.196 118 E C 1.014 177.601 176.600 -0.022 0.000 0.998 118 E CA 0.947 57.351 56.400 0.006 0.000 0.806 118 E CB 0.056 29.756 29.700 -0.000 0.000 0.738 118 E HN 0.574 nan 8.360 nan 0.000 0.459 119 N N 0.450 119.127 118.700 -0.039 0.000 2.331 119 N HA -0.087 4.646 4.740 -0.011 0.000 0.180 119 N C 0.450 175.720 175.510 -0.400 0.000 1.019 119 N CA 0.851 53.791 53.050 -0.183 0.000 0.881 119 N CB 0.039 38.433 38.487 -0.155 0.000 0.972 119 N HN 0.308 nan 8.380 nan 0.000 0.435 120 H N -0.310 118.780 119.070 0.034 0.000 2.439 120 H HA 0.184 4.733 4.556 -0.012 0.000 0.228 120 H C -1.598 173.758 175.328 0.048 0.000 1.423 120 H CA -1.109 54.967 56.048 0.048 0.000 1.386 120 H CB 1.696 31.491 29.762 0.054 0.000 1.641 120 H HN 0.109 nan 8.280 nan 0.000 0.508 121 P HA -0.106 nan 4.420 nan 0.000 0.219 121 P C 1.093 178.440 177.300 0.079 0.000 1.150 121 P CA 0.978 64.116 63.100 0.064 0.000 0.814 121 P CB 0.661 32.375 31.700 0.023 0.000 0.787 122 N N -0.758 118.003 118.700 0.102 0.000 2.314 122 N HA 0.119 4.852 4.740 -0.011 0.000 0.200 122 N C 0.328 175.987 175.510 0.249 0.000 1.135 122 N CA -0.031 53.089 53.050 0.117 0.000 0.835 122 N CB -0.410 38.078 38.487 0.002 0.000 0.989 122 N HN 0.095 nan 8.380 nan 0.000 0.478 123 L N 0.612 121.961 121.223 0.211 0.000 2.387 123 L HA 0.405 4.738 4.340 -0.011 0.000 0.266 123 L C 1.182 178.106 176.870 0.090 0.000 1.059 123 L CA -0.620 54.318 54.840 0.162 0.000 0.801 123 L CB 1.479 43.599 42.059 0.103 0.000 1.223 123 L HN 0.093 nan 8.230 nan 0.000 0.456 124 I N -2.794 117.809 120.570 0.055 0.000 3.947 124 I HA 0.200 4.363 4.170 -0.011 0.000 0.327 124 I C 1.457 177.629 176.117 0.092 0.000 1.519 124 I CA -0.355 60.977 61.300 0.053 0.000 1.122 124 I CB 0.203 38.232 38.000 0.048 0.000 1.146 124 I HN 0.589 nan 8.210 nan 0.000 0.442 125 R N 0.941 121.455 120.500 0.023 0.000 2.092 125 R HA -0.040 4.294 4.340 -0.011 0.000 0.231 125 R C 2.205 178.545 176.300 0.067 0.000 1.119 125 R CA 1.258 57.355 56.100 -0.006 0.000 0.970 125 R CB -0.382 29.834 30.300 -0.140 0.000 0.864 125 R HN 0.395 nan 8.270 nan 0.000 0.440 126 V N 2.492 122.442 119.914 0.060 0.000 2.427 126 V HA -0.200 3.914 4.120 -0.011 0.000 0.248 126 V C 1.696 177.845 176.094 0.092 0.000 1.051 126 V CA 1.639 63.984 62.300 0.074 0.000 1.048 126 V CB -0.350 31.505 31.823 0.053 0.000 0.666 126 V HN 0.356 nan 8.190 nan 0.000 0.456 127 N N 0.661 119.411 118.700 0.082 0.000 2.142 127 N HA -0.098 4.636 4.740 -0.011 0.000 0.186 127 N C 1.880 177.549 175.510 0.264 0.000 1.023 127 N CA 1.555 54.643 53.050 0.063 0.000 0.852 127 N CB -0.292 38.109 38.487 -0.143 0.000 0.998 127 N HN 0.538 nan 8.380 nan 0.000 0.424 128 A N 1.136 124.198 122.820 0.403 0.000 1.872 128 A HA -0.071 4.242 4.320 -0.011 0.000 0.214 128 A C 2.420 180.277 177.584 0.454 0.000 1.187 128 A CA 1.667 53.970 52.037 0.444 0.000 0.614 128 A CB -1.031 18.211 19.000 0.403 0.000 0.826 128 A HN 0.231 nan 8.150 nan 0.000 0.442 129 T N -0.054 114.742 114.554 0.404 0.000 2.665 129 T HA -0.203 4.141 4.350 -0.011 0.000 0.268 129 T C 1.981 176.828 174.700 0.244 0.000 1.035 129 T CA 1.837 64.171 62.100 0.389 0.000 1.151 129 T CB -0.235 68.805 68.868 0.287 0.000 0.862 129 T HN 0.622 nan 8.240 nan 0.000 0.438 130 K N 1.065 121.554 120.400 0.149 0.000 2.032 130 K HA -0.094 4.219 4.320 -0.011 0.000 0.209 130 K C 2.529 179.145 176.600 0.027 0.000 1.048 130 K CA 1.380 57.709 56.287 0.069 0.000 0.927 130 K CB -0.380 32.139 32.500 0.031 0.000 0.712 130 K HN 0.283 nan 8.250 nan 0.000 0.441 131 A N 0.401 123.209 122.820 -0.020 0.000 1.877 131 A HA -0.211 4.103 4.320 -0.011 0.000 0.216 131 A C 2.096 179.686 177.584 0.010 0.000 1.186 131 A CA 1.576 53.486 52.037 -0.213 0.000 0.620 131 A CB -1.013 17.524 19.000 -0.771 0.000 0.822 131 A HN 0.590 nan 8.150 nan 0.000 0.443 132 Y N 0.681 121.033 120.300 0.087 0.000 2.097 132 Y HA -0.240 4.304 4.550 -0.011 0.000 0.282 132 Y C 2.325 178.170 175.900 -0.093 0.000 1.152 132 Y CA 2.344 60.444 58.100 0.002 0.000 1.136 132 Y CB -0.491 37.611 38.460 -0.597 0.000 0.975 132 Y HN 0.489 nan 8.280 nan 0.000 0.498 133 E N -0.660 119.504 120.200 -0.060 0.000 2.085 133 E HA -0.250 4.094 4.350 -0.011 0.000 0.194 133 E C 2.143 178.644 176.600 -0.164 0.000 0.994 133 E CA 1.853 58.172 56.400 -0.135 0.000 0.801 133 E CB -0.196 29.497 29.700 -0.012 0.000 0.743 133 E HN 0.553 nan 8.360 nan 0.000 0.453 134 M N -0.850 118.691 119.600 -0.099 0.000 2.288 134 M HA 0.034 4.508 4.480 -0.011 0.000 0.266 134 M C 2.147 178.402 176.300 -0.075 0.000 1.072 134 M CA 0.971 56.217 55.300 -0.088 0.000 1.132 134 M CB 0.243 32.800 32.600 -0.072 0.000 1.386 134 M HN 0.103 nan 8.290 nan 0.000 0.432 135 A N -0.489 122.302 122.820 -0.049 0.000 2.055 135 A HA 0.297 4.610 4.320 -0.011 0.000 0.205 135 A C 1.811 179.408 177.584 0.023 0.000 1.235 135 A CA 0.272 52.335 52.037 0.044 0.000 0.822 135 A CB 0.201 19.293 19.000 0.153 0.000 0.903 135 A HN 0.385 nan 8.150 nan 0.000 0.473 136 L N -1.735 119.356 121.223 -0.220 0.000 2.600 136 L HA 0.215 4.548 4.340 -0.011 0.000 0.213 136 L C 2.167 178.548 176.870 -0.816 0.000 1.045 136 L CA 0.599 55.185 54.840 -0.422 0.000 0.863 136 L CB -0.128 41.660 42.059 -0.451 0.000 1.189 136 L HN 0.282 nan 8.230 nan 0.000 0.484 137 K N 1.882 121.620 120.400 -1.104 0.000 2.127 137 K HA -0.253 4.060 4.320 -0.011 0.000 0.208 137 K C 1.944 178.228 176.600 -0.527 0.000 1.047 137 K CA 2.111 57.838 56.287 -0.934 0.000 0.927 137 K CB 0.032 32.118 32.500 -0.690 0.000 0.716 137 K HN 0.260 nan 8.250 nan 0.000 0.450 138 K N -0.966 119.055 120.400 -0.632 0.000 2.504 138 K HA -0.125 4.189 4.320 -0.011 0.000 0.195 138 K C 0.419 176.579 176.600 -0.734 0.000 1.036 138 K CA 1.066 56.959 56.287 -0.657 0.000 0.984 138 K CB 0.058 32.128 32.500 -0.717 0.000 0.788 138 K HN 0.197 nan 8.250 nan 0.000 0.488 139 Y N 0.443 120.606 120.300 -0.230 0.000 2.507 139 Y HA 0.288 4.830 4.550 -0.013 0.000 0.254 139 Y C -0.231 175.779 175.900 0.184 0.000 1.171 139 Y CA -0.648 57.386 58.100 -0.110 0.000 1.238 139 Y CB 0.129 38.437 38.460 -0.254 0.000 1.148 139 Y HN 0.075 nan 8.280 nan 0.000 0.525 140 H N -0.546 118.582 119.070 0.096 0.000 2.466 140 H HA 0.505 5.055 4.556 -0.010 0.000 0.338 140 H C 0.647 176.033 175.328 0.097 0.000 1.091 140 H CA -0.909 55.212 56.048 0.122 0.000 1.207 140 H CB 1.588 31.444 29.762 0.156 0.000 1.466 140 H HN 0.316 nan 8.280 nan 0.000 0.493 141 G N 1.593 110.513 108.800 0.200 0.000 2.653 141 G HA2 -0.119 3.834 3.960 -0.011 0.000 0.265 141 G HA3 -0.119 3.834 3.960 -0.011 0.000 0.265 141 G C 0.975 175.960 174.900 0.142 0.000 1.237 141 G CA -0.563 44.626 45.100 0.148 0.000 0.946 141 G HN 0.955 nan 8.290 nan 0.000 0.522 142 W N -0.374 120.979 121.300 0.088 0.000 2.402 142 W HA -0.050 4.603 4.660 -0.012 0.000 0.286 142 W C 1.620 178.184 176.519 0.075 0.000 1.221 142 W CA 0.669 58.065 57.345 0.084 0.000 1.257 142 W CB -0.663 28.834 29.460 0.061 0.000 1.120 142 W HN 0.337 nan 8.180 nan 0.000 0.551 143 I N 1.280 121.324 120.570 -0.878 0.000 2.179 143 I HA -0.288 3.875 4.170 -0.011 0.000 0.242 143 I C 2.647 178.583 176.117 -0.301 0.000 1.088 143 I CA 1.603 62.425 61.300 -0.797 0.000 1.357 143 I CB -0.940 36.554 38.000 -0.844 0.000 1.051 143 I HN -0.228 nan 8.210 nan 0.000 0.409 144 V N 0.486 120.274 119.914 -0.210 0.000 2.427 144 V HA -0.274 3.839 4.120 -0.011 0.000 0.248 144 V C 2.450 178.574 176.094 0.050 0.000 1.051 144 V CA 1.699 63.913 62.300 -0.144 0.000 1.048 144 V CB -0.753 30.883 31.823 -0.313 0.000 0.666 144 V HN 0.470 nan 8.190 nan 0.000 0.456 145 Q N -0.382 119.532 119.800 0.189 0.000 2.096 145 Q HA -0.242 4.091 4.340 -0.011 0.000 0.204 145 Q C 2.444 178.583 176.000 0.231 0.000 0.982 145 Q CA 1.349 57.350 55.803 0.330 0.000 0.850 145 Q CB -0.265 28.692 28.738 0.366 0.000 0.901 145 Q HN 0.459 nan 8.270 nan 0.000 0.422 146 K N 0.790 121.283 120.400 0.156 0.000 2.097 146 K HA -0.121 4.192 4.320 -0.011 0.000 0.206 146 K C 2.010 178.627 176.600 0.028 0.000 1.049 146 K CA 0.993 57.347 56.287 0.112 0.000 0.933 146 K CB -0.211 32.368 32.500 0.133 0.000 0.717 146 K HN 0.252 nan 8.250 nan 0.000 0.442 147 I N 0.135 120.695 120.570 -0.017 0.000 2.226 147 I HA -0.282 3.881 4.170 -0.011 0.000 0.245 147 I C 2.277 178.350 176.117 -0.073 0.000 1.100 147 I CA 0.976 62.238 61.300 -0.064 0.000 1.374 147 I CB -0.352 37.589 38.000 -0.098 0.000 1.057 147 I HN 0.025 nan 8.210 nan 0.000 0.413 148 F N 1.909 121.761 119.950 -0.163 0.000 2.126 148 F HA -0.296 4.224 4.527 -0.011 0.000 0.299 148 F C 2.553 178.238 175.800 -0.191 0.000 1.096 148 F CA 1.824 59.657 58.000 -0.278 0.000 1.255 148 F CB -0.439 38.167 39.000 -0.656 0.000 0.997 148 F HN 0.057 nan 8.300 nan 0.000 0.479 149 Q N 0.010 119.701 119.800 -0.182 0.000 2.170 149 Q HA -0.162 4.172 4.340 -0.011 0.000 0.203 149 Q C 2.395 178.342 176.000 -0.089 0.000 0.976 149 Q CA 1.432 57.147 55.803 -0.146 0.000 0.858 149 Q CB -0.423 28.352 28.738 0.063 0.000 0.907 149 Q HN 0.581 nan 8.270 nan 0.000 0.433 150 A N 0.707 123.457 122.820 -0.117 0.000 1.898 150 A HA 0.072 4.386 4.320 -0.011 0.000 0.214 150 A C 2.241 179.772 177.584 -0.088 0.000 1.183 150 A CA 1.118 53.102 52.037 -0.089 0.000 0.622 150 A CB -0.570 18.361 19.000 -0.116 0.000 0.824 150 A HN 0.356 nan 8.150 nan 0.000 0.444 151 A N -0.513 122.166 122.820 -0.235 0.000 2.015 151 A HA 0.014 4.328 4.320 -0.011 0.000 0.219 151 A C 1.987 179.368 177.584 -0.339 0.000 1.163 151 A CA 1.490 53.346 52.037 -0.301 0.000 0.646 151 A CB -0.536 18.261 19.000 -0.338 0.000 0.806 151 A HN 0.557 nan 8.150 nan 0.000 0.448 152 L N -1.134 119.804 121.223 -0.475 0.000 2.129 152 L HA -0.172 4.161 4.340 -0.011 0.000 0.212 152 L C 1.965 178.582 176.870 -0.422 0.000 1.087 152 L CA 1.759 56.283 54.840 -0.527 0.000 0.757 152 L CB -0.920 40.734 42.059 -0.675 0.000 0.896 152 L HN 0.534 nan 8.230 nan 0.000 0.434 153 Y N -1.250 118.906 120.300 -0.241 0.000 2.616 153 Y HA 0.030 4.574 4.550 -0.010 0.000 0.296 153 Y C 2.237 178.048 175.900 -0.148 0.000 1.154 153 Y CA 0.596 58.592 58.100 -0.173 0.000 1.325 153 Y CB -0.433 37.935 38.460 -0.153 0.000 1.007 153 Y HN 0.279 nan 8.280 nan 0.000 0.542 154 A N 0.158 122.929 122.820 -0.082 0.000 2.218 154 A HA 0.430 4.743 4.320 -0.011 0.000 0.209 154 A C 1.403 179.013 177.584 0.042 0.000 1.168 154 A CA 0.268 52.265 52.037 -0.067 0.000 0.804 154 A CB -0.660 18.218 19.000 -0.204 0.000 0.834 154 A HN 0.201 nan 8.150 nan 0.000 0.482 155 A N 1.653 124.476 122.820 0.006 0.000 2.567 155 A HA 0.447 4.760 4.320 -0.011 0.000 0.240 155 A C -1.890 175.704 177.584 0.018 0.000 1.053 155 A CA -0.635 51.441 52.037 0.065 0.000 0.755 155 A CB -0.404 18.581 19.000 -0.025 0.000 0.978 155 A HN 0.333 nan 8.150 nan 0.000 0.507 156 P HA 0.244 nan 4.420 nan 0.000 0.274 156 P C -0.549 176.787 177.300 0.061 0.000 1.256 156 P CA -0.240 62.903 63.100 0.072 0.000 0.795 156 P CB 0.198 32.013 31.700 0.192 0.000 1.038 157 Y N 0.084 120.448 120.300 0.106 0.000 2.457 157 Y HA 0.019 4.561 4.550 -0.012 0.000 0.341 157 Y C 2.228 178.204 175.900 0.126 0.000 1.240 157 Y CA 0.369 58.523 58.100 0.090 0.000 1.437 157 Y CB 0.223 38.730 38.460 0.077 0.000 1.328 157 Y HN 0.436 nan 8.280 nan 0.000 0.588 158 K N 0.599 121.173 120.400 0.290 0.000 2.020 158 K HA -0.254 4.060 4.320 -0.011 0.000 0.212 158 K C 2.117 178.853 176.600 0.226 0.000 1.050 158 K CA 2.231 58.651 56.287 0.221 0.000 0.929 158 K CB -0.293 32.287 32.500 0.133 0.000 0.714 158 K HN 0.832 nan 8.250 nan 0.000 0.443 159 S N 0.630 116.426 115.700 0.161 0.000 2.383 159 S HA -0.189 4.275 4.470 -0.011 0.000 0.229 159 S C 1.522 176.196 174.600 0.124 0.000 1.030 159 S CA 1.667 59.930 58.200 0.103 0.000 1.002 159 S CB -0.420 62.804 63.200 0.040 0.000 0.829 159 S HN 0.337 nan 8.310 nan 0.000 0.467 160 D N 0.614 121.129 120.400 0.191 0.000 2.123 160 D HA 0.044 4.677 4.640 -0.011 0.000 0.200 160 D C 1.522 177.930 176.300 0.180 0.000 0.976 160 D CA 0.715 54.822 54.000 0.179 0.000 0.831 160 D CB -0.548 40.393 40.800 0.234 0.000 0.974 160 D HN 0.451 nan 8.370 nan 0.000 0.469 161 F N 1.519 121.520 119.950 0.086 0.000 2.091 161 F HA -0.162 4.356 4.527 -0.014 0.000 0.299 161 F C 2.059 177.883 175.800 0.039 0.000 1.103 161 F CA 1.273 59.313 58.000 0.067 0.000 1.228 161 F CB -0.326 38.734 39.000 0.100 0.000 0.984 161 F HN -0.108 nan 8.300 nan 0.000 0.477 162 L N -0.368 120.831 121.223 -0.039 0.000 2.095 162 L HA -0.142 4.192 4.340 -0.011 0.000 0.204 162 L C 2.519 179.300 176.870 -0.149 0.000 1.080 162 L CA 1.162 55.903 54.840 -0.164 0.000 0.759 162 L CB -0.665 41.386 42.059 -0.014 0.000 0.914 162 L HN 0.027 nan 8.230 nan 0.000 0.439 163 K N 0.325 120.686 120.400 -0.064 0.000 2.074 163 K HA -0.220 4.094 4.320 -0.011 0.000 0.209 163 K C 2.129 178.682 176.600 -0.079 0.000 1.048 163 K CA 1.572 57.829 56.287 -0.050 0.000 0.926 163 K CB -0.154 32.343 32.500 -0.006 0.000 0.713 163 K HN 0.300 nan 8.250 nan 0.000 0.444 164 A N 0.663 123.423 122.820 -0.100 0.000 1.972 164 A HA -0.114 4.199 4.320 -0.011 0.000 0.219 164 A C 1.893 179.386 177.584 -0.151 0.000 1.169 164 A CA 1.220 53.190 52.037 -0.113 0.000 0.635 164 A CB -0.447 18.499 19.000 -0.091 0.000 0.810 164 A HN 0.275 nan 8.150 nan 0.000 0.446 165 L N -0.885 120.195 121.223 -0.237 0.000 2.554 165 L HA 0.083 4.417 4.340 -0.011 0.000 0.226 165 L C 0.798 177.608 176.870 -0.101 0.000 1.137 165 L CA -0.007 54.736 54.840 -0.162 0.000 0.863 165 L CB -0.121 41.747 42.059 -0.317 0.000 0.985 165 L HN 0.199 nan 8.230 nan 0.000 0.451 170 N N 0.792 119.477 118.700 -0.025 0.000 2.621 170 N HA 0.619 5.353 4.740 -0.011 0.000 0.237 170 N C -1.165 174.332 175.510 -0.021 0.000 0.997 170 N CA -0.478 52.559 53.050 -0.022 0.000 0.918 170 N CB 1.766 40.242 38.487 -0.018 0.000 1.122 170 N HN 0.544 nan 8.380 nan 0.000 0.510 171 V N 0.984 120.884 119.914 -0.023 0.000 2.971 171 V HA 0.436 4.549 4.120 -0.011 0.000 0.309 171 V C 0.259 176.340 176.094 -0.022 0.000 1.130 171 V CA -0.705 61.581 62.300 -0.024 0.000 0.964 171 V CB 2.353 34.159 31.823 -0.029 0.000 1.029 171 V HN 0.807 nan 8.190 nan 0.000 0.427 172 T N -0.106 114.436 114.554 -0.019 0.000 2.828 172 T HA 0.218 4.561 4.350 -0.011 0.000 0.290 172 T C 1.061 175.749 174.700 -0.019 0.000 1.019 172 T CA 0.338 62.428 62.100 -0.017 0.000 1.031 172 T CB 0.973 69.833 68.868 -0.014 0.000 1.001 172 T HN 0.834 nan 8.240 nan 0.000 0.531 173 E N 0.280 120.471 120.200 -0.016 0.000 2.118 173 E HA -0.229 4.114 4.350 -0.011 0.000 0.195 173 E C 1.751 178.342 176.600 -0.016 0.000 0.992 173 E CA 1.480 57.871 56.400 -0.015 0.000 0.804 173 E CB -0.071 29.625 29.700 -0.007 0.000 0.741 173 E HN 0.778 nan 8.360 nan 0.000 0.458 174 E N 0.485 120.677 120.200 -0.013 0.000 2.077 174 E HA -0.207 4.136 4.350 -0.011 0.000 0.193 174 E C 1.855 178.446 176.600 -0.014 0.000 0.989 174 E CA 1.350 57.742 56.400 -0.012 0.000 0.800 174 E CB -0.145 29.549 29.700 -0.011 0.000 0.746 174 E HN 0.194 nan 8.360 nan 0.000 0.452 175 E N 0.296 120.486 120.200 -0.016 0.000 2.058 175 E HA -0.205 4.138 4.350 -0.011 0.000 0.194 175 E C 2.053 178.638 176.600 -0.023 0.000 0.997 175 E CA 1.287 57.676 56.400 -0.018 0.000 0.801 175 E CB -0.787 28.901 29.700 -0.019 0.000 0.746 175 E HN 0.338 nan 8.360 nan 0.000 0.450 176 C N -0.078 119.204 119.300 -0.031 0.000 2.393 176 C HA -0.139 4.314 4.460 -0.011 0.000 0.276 176 C C 2.676 177.642 174.990 -0.041 0.000 1.215 176 C CA 1.234 60.225 59.018 -0.045 0.000 1.743 176 C CB -1.325 26.380 27.740 -0.057 0.000 2.044 176 C HN 0.550 nan 8.230 nan 0.000 0.464 177 L N 0.496 121.702 121.223 -0.029 0.000 2.083 177 L HA -0.120 4.214 4.340 -0.011 0.000 0.209 177 L C 2.695 179.559 176.870 -0.010 0.000 1.083 177 L CA 1.964 56.793 54.840 -0.020 0.000 0.752 177 L CB -0.788 41.262 42.059 -0.015 0.000 0.899 177 L HN 0.348 nan 8.230 nan 0.000 0.433 178 E N 0.335 120.529 120.200 -0.009 0.000 2.118 178 E HA -0.198 4.145 4.350 -0.011 0.000 0.195 178 E C 2.081 178.685 176.600 0.006 0.000 0.992 178 E CA 1.227 57.626 56.400 -0.001 0.000 0.804 178 E CB 0.104 29.801 29.700 -0.004 0.000 0.741 178 E HN 0.150 nan 8.360 nan 0.000 0.458 179 K N -0.058 120.340 120.400 -0.003 0.000 2.103 179 K HA 0.008 4.321 4.320 -0.011 0.000 0.204 179 K C 2.246 178.862 176.600 0.027 0.000 1.052 179 K CA 0.754 57.044 56.287 0.005 0.000 0.945 179 K CB -0.350 32.139 32.500 -0.019 0.000 0.722 179 K HN 0.293 nan 8.250 nan 0.000 0.443 180 I N 0.891 121.463 120.570 0.003 0.000 2.179 180 I HA -0.286 3.877 4.170 -0.011 0.000 0.242 180 I C 2.428 178.606 176.117 0.101 0.000 1.088 180 I CA 1.245 62.562 61.300 0.029 0.000 1.357 180 I CB -0.262 37.728 38.000 -0.017 0.000 1.051 180 I HN 0.134 nan 8.210 nan 0.000 0.409 181 R N 0.289 120.824 120.500 0.058 0.000 2.103 181 R HA -0.222 4.112 4.340 -0.011 0.000 0.242 181 R C 2.306 178.645 176.300 0.066 0.000 1.142 181 R CA 1.468 57.602 56.100 0.055 0.000 0.960 181 R CB -0.632 29.684 30.300 0.026 0.000 0.858 181 R HN 0.250 nan 8.270 nan 0.000 0.439 182 L N 0.372 121.635 121.223 0.068 0.000 1.970 182 L HA -0.185 4.149 4.340 -0.011 0.000 0.212 182 L C 2.098 179.023 176.870 0.092 0.000 1.071 182 L CA 1.669 56.547 54.840 0.064 0.000 0.751 182 L CB -0.707 41.386 42.059 0.057 0.000 0.889 182 L HN 0.057 nan 8.230 nan 0.000 0.432 183 F N -0.164 119.774 119.950 -0.019 0.000 2.115 183 F HA -0.285 4.248 4.527 0.009 0.000 0.300 183 F C 2.088 177.909 175.800 0.034 0.000 1.092 183 F CA 1.963 59.948 58.000 -0.024 0.000 1.245 183 F CB -0.404 38.539 39.000 -0.095 0.000 0.995 183 F HN 0.082 nan 8.300 nan 0.000 0.481 184 L N -0.785 120.461 121.223 0.037 0.000 2.265 184 L HA -0.201 4.132 4.340 -0.011 0.000 0.215 184 L C 2.213 179.070 176.870 -0.022 0.000 1.117 184 L CA 0.454 55.316 54.840 0.036 0.000 0.782 184 L CB -0.628 41.509 42.059 0.130 0.000 0.914 184 L HN 0.080 nan 8.230 nan 0.000 0.441 185 V N 0.069 119.960 119.914 -0.039 0.000 2.223 185 V HA -0.274 3.839 4.120 -0.011 0.000 0.244 185 V C 2.069 178.137 176.094 -0.044 0.000 1.045 185 V CA 2.083 64.367 62.300 -0.028 0.000 1.000 185 V CB -0.529 31.286 31.823 -0.014 0.000 0.635 185 V HN 0.506 nan 8.190 nan 0.000 0.445 186 N N -1.116 117.543 118.700 -0.068 0.000 2.300 186 N HA -0.110 4.624 4.740 -0.011 0.000 0.179 186 N C 1.660 177.143 175.510 -0.045 0.000 1.016 186 N CA 1.009 54.032 53.050 -0.046 0.000 0.876 186 N CB -0.491 37.979 38.487 -0.028 0.000 0.979 186 N HN 0.587 nan 8.380 nan 0.000 0.432 187 Y N 2.236 122.338 120.300 -0.330 0.000 2.097 187 Y HA -0.224 4.316 4.550 -0.017 0.000 0.282 187 Y C 2.241 178.069 175.900 -0.120 0.000 1.152 187 Y CA 1.716 59.622 58.100 -0.322 0.000 1.136 187 Y CB -0.780 37.263 38.460 -0.696 0.000 0.975 187 Y HN -0.005 nan 8.280 nan 0.000 0.498 188 T N 0.724 115.222 114.554 -0.093 0.000 2.708 188 T HA -0.208 4.136 4.350 -0.011 0.000 0.266 188 T C 2.134 176.763 174.700 -0.119 0.000 1.037 188 T CA 1.616 63.634 62.100 -0.137 0.000 1.146 188 T CB -0.898 67.938 68.868 -0.053 0.000 0.865 188 T HN 0.485 nan 8.240 nan 0.000 0.435 189 A N 1.344 124.122 122.820 -0.070 0.000 1.908 189 A HA -0.163 4.150 4.320 -0.011 0.000 0.218 189 A C 2.563 180.124 177.584 -0.038 0.000 1.181 189 A CA 2.244 54.255 52.037 -0.044 0.000 0.627 189 A CB -1.294 17.692 19.000 -0.023 0.000 0.818 189 A HN 0.494 nan 8.150 nan 0.000 0.445 190 T N 0.303 114.836 114.554 -0.034 0.000 2.737 190 T HA -0.076 4.267 4.350 -0.011 0.000 0.265 190 T C 1.819 176.509 174.700 -0.018 0.000 1.038 190 T CA 1.546 63.647 62.100 0.001 0.000 1.144 190 T CB -0.429 68.493 68.868 0.091 0.000 0.866 190 T HN 0.437 nan 8.240 nan 0.000 0.434 191 I N 1.458 121.978 120.570 -0.083 0.000 2.179 191 I HA -0.181 3.982 4.170 -0.011 0.000 0.242 191 I C 2.347 178.480 176.117 0.028 0.000 1.088 191 I CA 1.163 62.437 61.300 -0.042 0.000 1.357 191 I CB -0.494 37.387 38.000 -0.198 0.000 1.051 191 I HN 0.105 nan 8.210 nan 0.000 0.409 192 D N 0.779 121.143 120.400 -0.060 0.000 2.133 192 D HA -0.170 4.463 4.640 -0.011 0.000 0.192 192 D C 2.363 178.690 176.300 0.046 0.000 1.001 192 D CA 1.312 55.292 54.000 -0.033 0.000 0.844 192 D CB -0.481 40.283 40.800 -0.060 0.000 0.944 192 D HN 0.142 nan 8.370 nan 0.000 0.447 193 V N 1.029 120.959 119.914 0.026 0.000 2.343 193 V HA -0.219 3.894 4.120 -0.011 0.000 0.247 193 V C 2.521 178.649 176.094 0.056 0.000 1.051 193 V CA 1.107 63.424 62.300 0.029 0.000 1.036 193 V CB -0.358 31.466 31.823 0.003 0.000 0.654 193 V HN 0.212 nan 8.190 nan 0.000 0.451 194 I N -1.336 119.268 120.570 0.056 0.000 2.163 194 I HA -0.299 3.864 4.170 -0.011 0.000 0.243 194 I C 2.421 178.637 176.117 0.164 0.000 1.085 194 I CA 1.963 63.310 61.300 0.079 0.000 1.347 194 I CB -0.465 37.541 38.000 0.010 0.000 1.044 194 I HN 0.268 nan 8.210 nan 0.000 0.408 195 Y N 0.903 121.202 120.300 -0.002 0.000 2.200 195 Y HA -0.273 4.273 4.550 -0.007 0.000 0.290 195 Y C 2.657 178.588 175.900 0.053 0.000 1.137 195 Y CA 1.858 59.955 58.100 -0.004 0.000 1.163 195 Y CB -0.487 37.940 38.460 -0.055 0.000 0.988 195 Y HN 0.259 nan 8.280 nan 0.000 0.518 196 E N 0.075 120.388 120.200 0.189 0.000 2.077 196 E HA -0.290 4.054 4.350 -0.011 0.000 0.193 196 E C 2.312 178.966 176.600 0.089 0.000 0.989 196 E CA 1.598 58.065 56.400 0.112 0.000 0.800 196 E CB -0.337 29.405 29.700 0.069 0.000 0.746 196 E HN 0.493 nan 8.360 nan 0.000 0.452 197 M N -0.430 119.222 119.600 0.088 0.000 2.108 197 M HA -0.211 4.262 4.480 -0.011 0.000 0.261 197 M C 1.582 177.880 176.300 -0.004 0.000 1.066 197 M CA 1.596 56.918 55.300 0.035 0.000 1.107 197 M CB -0.151 32.459 32.600 0.016 0.000 1.356 197 M HN 0.212 nan 8.290 nan 0.000 0.406 198 Y N 0.393 120.661 120.300 -0.054 0.000 2.242 198 Y HA -0.165 4.376 4.550 -0.014 0.000 0.291 198 Y C 2.558 178.430 175.900 -0.047 0.000 1.137 198 Y CA 2.094 60.143 58.100 -0.085 0.000 1.181 198 Y CB -0.879 37.451 38.460 -0.217 0.000 0.989 198 Y HN 0.293 nan 8.280 nan 0.000 0.527 199 T N -0.426 114.192 114.554 0.106 0.000 2.737 199 T HA -0.176 4.167 4.350 -0.011 0.000 0.265 199 T C 1.818 176.546 174.700 0.046 0.000 1.038 199 T CA 1.365 63.505 62.100 0.067 0.000 1.144 199 T CB -0.175 68.736 68.868 0.070 0.000 0.866 199 T HN 0.250 nan 8.240 nan 0.000 0.434 200 Q N 0.288 120.111 119.800 0.038 0.000 2.124 200 Q HA 0.102 4.435 4.340 -0.011 0.000 0.202 200 Q C 2.020 178.038 176.000 0.031 0.000 0.977 200 Q CA 0.918 56.738 55.803 0.028 0.000 0.850 200 Q CB -0.255 28.494 28.738 0.019 0.000 0.901 200 Q HN 0.421 nan 8.270 nan 0.000 0.429 201 M N 0.167 119.784 119.600 0.028 0.000 2.561 201 M HA 0.022 4.496 4.480 -0.011 0.000 0.238 201 M C 0.199 176.587 176.300 0.147 0.000 1.131 201 M CA 0.143 55.488 55.300 0.075 0.000 1.046 201 M CB -0.811 31.825 32.600 0.060 0.000 1.532 201 M HN 0.153 nan 8.290 nan 0.000 0.497 202 N N 0.819 119.567 118.700 0.079 0.000 2.727 202 N HA -0.190 4.543 4.740 -0.011 0.000 0.249 202 N C 0.363 175.880 175.510 0.012 0.000 1.048 202 N CA 0.811 53.899 53.050 0.064 0.000 0.714 202 N CB -0.805 37.734 38.487 0.088 0.000 0.959 202 N HN 0.436 nan 8.380 nan 0.000 0.544 203 A N -0.800 121.984 122.820 -0.059 0.000 2.267 203 A HA 0.174 4.488 4.320 -0.011 0.000 0.213 203 A C 0.740 178.259 177.584 -0.108 0.000 1.192 203 A CA 0.391 52.250 52.037 -0.297 0.000 0.851 203 A CB 0.093 18.823 19.000 -0.451 0.000 0.881 203 A HN 0.500 nan 8.150 nan 0.000 0.494 204 E N 0.486 120.693 120.200 0.012 0.000 2.344 204 E HA 0.422 4.765 4.350 -0.011 0.000 0.270 204 E C -0.727 175.811 176.600 -0.104 0.000 1.021 204 E CA 0.198 56.566 56.400 -0.054 0.000 0.887 204 E CB 0.226 29.889 29.700 -0.062 0.000 0.997 204 E HN 0.394 nan 8.360 nan 0.000 0.429 205 L N 4.220 125.345 121.223 -0.163 0.000 2.342 205 L HA 0.447 4.781 4.340 -0.011 0.000 0.271 205 L C 0.268 177.076 176.870 -0.102 0.000 1.008 205 L CA -0.687 54.113 54.840 -0.067 0.000 0.818 205 L CB 1.710 43.813 42.059 0.072 0.000 1.296 205 L HN 0.631 nan 8.230 nan 0.000 0.427 206 N N -0.217 118.506 118.700 0.038 0.000 2.200 206 N HA 0.060 4.793 4.740 -0.011 0.000 0.224 206 N C -0.661 174.922 175.510 0.123 0.000 1.179 206 N CA -0.457 52.658 53.050 0.109 0.000 0.877 206 N CB 0.300 38.841 38.487 0.091 0.000 1.072 206 N HN 0.506 nan 8.380 nan 0.000 0.519 207 Y N 1.061 121.432 120.300 0.117 0.000 2.805 207 Y HA 0.101 4.645 4.550 -0.010 0.000 0.337 207 Y C 0.093 176.139 175.900 0.244 0.000 1.252 207 Y CA -0.824 57.364 58.100 0.146 0.000 1.515 207 Y CB 0.550 39.083 38.460 0.121 0.000 1.305 207 Y HN -0.178 nan 8.280 nan 0.000 0.600 208 K N 3.846 124.427 120.400 0.302 0.000 2.087 208 K HA 0.596 4.909 4.320 -0.011 0.000 0.255 208 K C -0.377 176.434 176.600 0.353 0.000 0.988 208 K CA -0.868 55.583 56.287 0.272 0.000 0.915 208 K CB 1.856 34.473 32.500 0.196 0.000 1.043 208 K HN 0.701 nan 8.250 nan 0.000 0.457 209 V N 0.000 120.099 119.914 0.308 0.000 2.409 209 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 209 V CA 0.000 62.410 62.300 0.183 0.000 1.235 209 V CB 0.000 31.868 31.823 0.076 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556