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 2r17_1_B DATA FIRST_RESID 2 DATA SEQUENCE LVLVLGDLHI PHRCNSLPAK FKKLLVPGKI QHILCTGNLC TKESYDYLKT DATA SEQUENCE LAGDVHIVRG DFDENLNYPE QKVVTVGQFK IGLIHGHQVI PWGDXASLAL DATA SEQUENCE LQRQFDVDIL ISGHTHKFEA FEHENKFYIN PGSATGAYNA LETNIIPSFV DATA SEQUENCE LXDIQASTVV TYVYQLIGDD VKVERIEYKK P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.923 176.870 0.089 0.000 1.165 2 L CA 0.000 54.886 54.840 0.076 0.000 0.813 2 L CB 0.000 42.088 42.059 0.049 0.000 0.961 3 V N 4.773 124.755 119.914 0.112 0.000 2.459 3 V HA 0.584 4.704 4.120 0.000 0.000 0.295 3 V C -0.341 175.810 176.094 0.094 0.000 1.029 3 V CA -0.703 61.672 62.300 0.126 0.000 0.874 3 V CB 1.712 33.608 31.823 0.121 0.000 0.985 3 V HN 0.649 nan 8.190 nan 0.000 0.438 4 L N 6.583 127.845 121.223 0.066 0.000 2.289 4 L HA 0.700 5.040 4.340 0.000 0.000 0.285 4 L C -0.439 176.461 176.870 0.049 0.000 1.049 4 L CA 0.207 55.068 54.840 0.035 0.000 0.804 4 L CB 1.513 43.537 42.059 -0.059 0.000 1.195 4 L HN 0.459 nan 8.230 nan 0.000 0.428 5 V N 6.693 126.657 119.914 0.084 0.000 2.487 5 V HA 0.698 4.818 4.120 0.000 0.000 0.298 5 V C -0.496 175.660 176.094 0.103 0.000 1.028 5 V CA -0.495 61.854 62.300 0.082 0.000 0.860 5 V CB 1.357 33.231 31.823 0.086 0.000 0.991 5 V HN 0.819 nan 8.190 nan 0.000 0.427 6 L N 2.910 124.175 121.223 0.069 0.000 2.933 6 L HA 1.174 5.515 4.340 0.000 0.000 0.271 6 L C -0.229 176.677 176.870 0.061 0.000 1.071 6 L CA -0.413 54.475 54.840 0.080 0.000 0.938 6 L CB 1.203 43.281 42.059 0.031 0.000 1.534 6 L HN 0.970 nan 8.230 nan 0.000 0.396 7 G N -2.015 106.821 108.800 0.060 0.000 2.315 7 G HA2 0.433 4.394 3.960 0.000 0.000 0.294 7 G HA3 0.433 4.394 3.960 0.000 0.000 0.294 7 G C -1.616 173.295 174.900 0.018 0.000 1.300 7 G CA -0.043 45.086 45.100 0.048 0.000 0.843 7 G HN 1.029 nan 8.290 nan 0.000 0.527 8 D N -0.130 120.267 120.400 -0.005 0.000 2.689 8 D HA -0.146 4.494 4.640 0.000 0.000 0.237 8 D C 1.824 178.054 176.300 -0.117 0.000 1.148 8 D CA 1.027 54.956 54.000 -0.118 0.000 0.656 8 D CB -0.628 40.113 40.800 -0.098 0.000 1.050 8 D HN 0.394 nan 8.370 nan 0.000 0.426 9 L N -0.436 120.718 121.223 -0.115 0.000 2.044 9 L HA -0.102 4.238 4.340 0.000 0.000 0.205 9 L C 1.092 177.995 176.870 0.055 0.000 1.075 9 L CA 0.991 55.817 54.840 -0.022 0.000 0.747 9 L CB -0.377 41.666 42.059 -0.026 0.000 0.903 9 L HN 0.398 nan 8.230 nan 0.000 0.435 10 H N -0.182 118.897 119.070 0.014 0.000 2.826 10 H HA -0.076 4.480 4.556 0.000 0.000 0.306 10 H C -0.064 175.259 175.328 -0.008 0.000 1.235 10 H CA 0.425 56.482 56.048 0.016 0.000 1.150 10 H CB -1.870 27.932 29.762 0.068 0.000 1.409 10 H HN 0.288 nan 8.280 nan 0.000 0.420 11 I N 2.614 123.196 120.570 0.021 0.000 2.336 11 I HA 0.125 4.295 4.170 0.000 0.000 0.292 11 I C -1.301 174.784 176.117 -0.053 0.000 0.991 11 I CA -1.571 59.729 61.300 0.000 0.000 1.227 11 I CB 1.795 39.783 38.000 -0.020 0.000 1.366 11 I HN -0.072 nan 8.210 nan 0.000 0.466 12 P HA 0.139 nan 4.420 nan 0.000 0.259 12 P C 0.737 178.111 177.300 0.123 0.000 1.530 12 P CA 0.307 63.430 63.100 0.039 0.000 1.022 12 P CB -0.024 31.697 31.700 0.034 0.000 1.514 13 H N 1.073 120.153 119.070 0.017 0.000 2.353 13 H HA 0.037 4.593 4.556 0.000 0.000 0.300 13 H C 1.439 176.738 175.328 -0.048 0.000 1.090 13 H CA 1.007 57.037 56.048 -0.030 0.000 1.327 13 H CB 0.440 30.157 29.762 -0.075 0.000 1.383 13 H HN 0.150 nan 8.280 nan 0.000 0.508 14 R N -1.623 118.958 120.500 0.134 0.000 2.544 14 R HA 0.246 4.586 4.340 0.000 0.000 0.303 14 R C -0.477 175.863 176.300 0.066 0.000 0.939 14 R CA -0.040 56.097 56.100 0.063 0.000 1.102 14 R CB 1.235 31.576 30.300 0.069 0.000 1.440 14 R HN 0.027 nan 8.270 nan 0.000 0.532 15 C N -0.300 119.046 119.300 0.077 0.000 3.090 15 C HA 0.287 4.747 4.460 0.000 0.000 0.305 15 C C 0.891 175.896 174.990 0.025 0.000 1.292 15 C CA -0.828 58.218 59.018 0.048 0.000 1.482 15 C CB 2.041 29.816 27.740 0.058 0.000 1.897 15 C HN 0.393 nan 8.230 nan 0.000 0.469 16 N N 0.523 119.225 118.700 0.003 0.000 2.439 16 N HA 0.115 4.855 4.740 0.000 0.000 0.176 16 N C 0.311 175.800 175.510 -0.033 0.000 1.029 16 N CA 1.268 54.311 53.050 -0.012 0.000 0.886 16 N CB 0.369 38.846 38.487 -0.016 0.000 1.057 16 N HN 0.924 nan 8.380 nan 0.000 0.437 17 S N -1.636 114.040 115.700 -0.041 0.000 2.656 17 S HA 0.352 4.822 4.470 0.000 0.000 0.265 17 S C -1.078 173.484 174.600 -0.063 0.000 1.132 17 S CA -1.060 57.093 58.200 -0.078 0.000 0.819 17 S CB 0.246 63.389 63.200 -0.096 0.000 1.119 17 S HN 0.015 nan 8.310 nan 0.000 0.476 18 L N 1.489 122.656 121.223 -0.093 0.000 2.464 18 L HA 0.449 4.789 4.340 0.000 0.000 0.264 18 L C -2.214 174.641 176.870 -0.025 0.000 1.199 18 L CA -1.977 52.851 54.840 -0.020 0.000 0.818 18 L CB 0.029 42.081 42.059 -0.012 0.000 1.102 18 L HN 0.494 nan 8.230 nan 0.000 0.473 19 P HA -0.023 nan 4.420 nan 0.000 0.267 19 P C -0.003 177.273 177.300 -0.041 0.000 1.200 19 P CA 0.076 63.097 63.100 -0.131 0.000 0.772 19 P CB 0.762 32.213 31.700 -0.415 0.000 0.855 20 A N 4.148 126.943 122.820 -0.041 0.000 1.849 20 A HA -0.283 4.037 4.320 0.000 0.000 0.217 20 A C 1.888 179.501 177.584 0.048 0.000 1.202 20 A CA 1.902 53.938 52.037 -0.001 0.000 0.629 20 A CB -1.202 17.792 19.000 -0.011 0.000 0.834 20 A HN 0.556 nan 8.150 nan 0.000 0.447 21 K N -1.560 118.867 120.400 0.045 0.000 2.074 21 K HA -0.175 4.145 4.320 0.000 0.000 0.209 21 K C 1.800 178.572 176.600 0.286 0.000 1.048 21 K CA 1.663 58.025 56.287 0.124 0.000 0.926 21 K CB -0.417 32.144 32.500 0.102 0.000 0.713 21 K HN 0.452 nan 8.250 nan 0.000 0.444 22 F N 1.792 121.792 119.950 0.084 0.000 2.075 22 F HA -0.156 4.371 4.527 0.000 0.000 0.297 22 F C 2.123 177.932 175.800 0.015 0.000 1.113 22 F CA 1.218 59.288 58.000 0.116 0.000 1.218 22 F CB -0.689 38.397 39.000 0.143 0.000 0.984 22 F HN -0.050 nan 8.300 nan 0.000 0.472 23 K N -0.020 120.501 120.400 0.202 0.000 2.286 23 K HA -0.234 4.086 4.320 0.000 0.000 0.203 23 K C 2.053 178.706 176.600 0.088 0.000 1.045 23 K CA 1.333 57.685 56.287 0.109 0.000 0.935 23 K CB -0.165 32.365 32.500 0.049 0.000 0.737 23 K HN 0.171 nan 8.250 nan 0.000 0.460 24 K N 0.963 121.420 120.400 0.095 0.000 2.116 24 K HA -0.009 4.311 4.320 0.000 0.000 0.203 24 K C 1.962 178.592 176.600 0.051 0.000 1.052 24 K CA 0.512 56.840 56.287 0.068 0.000 0.952 24 K CB 0.111 32.657 32.500 0.075 0.000 0.729 24 K HN 0.011 nan 8.250 nan 0.000 0.446 25 L N 0.906 122.171 121.223 0.070 0.000 2.056 25 L HA -0.046 4.294 4.340 0.000 0.000 0.207 25 L C 0.445 177.273 176.870 -0.069 0.000 1.078 25 L CA 0.520 55.374 54.840 0.024 0.000 0.749 25 L CB -0.069 42.027 42.059 0.063 0.000 0.901 25 L HN 0.154 nan 8.230 nan 0.000 0.433 26 L N 1.902 123.050 121.223 -0.125 0.000 2.407 26 L HA 0.140 4.480 4.340 0.000 0.000 0.282 26 L C -0.394 176.409 176.870 -0.112 0.000 1.110 26 L CA -0.351 54.377 54.840 -0.187 0.000 0.863 26 L CB 0.224 42.130 42.059 -0.255 0.000 1.207 26 L HN -0.047 nan 8.230 nan 0.000 0.454 27 V N 2.160 122.008 119.914 -0.110 0.000 2.604 27 V HA 0.645 4.765 4.120 0.000 0.000 0.305 27 V C -2.336 173.692 176.094 -0.111 0.000 1.043 27 V CA -2.415 59.833 62.300 -0.087 0.000 0.888 27 V CB 1.346 33.136 31.823 -0.054 0.000 0.995 27 V HN 0.436 nan 8.190 nan 0.000 0.429 28 P HA 0.437 nan 4.420 nan 0.000 0.270 28 P C 1.132 178.375 177.300 -0.095 0.000 1.227 28 P CA 1.512 64.537 63.100 -0.125 0.000 0.788 28 P CB 0.727 32.357 31.700 -0.117 0.000 0.926 29 G N 0.396 109.139 108.800 -0.095 0.000 2.454 29 G HA2 -0.334 3.626 3.960 0.000 0.000 0.225 29 G HA3 -0.334 3.626 3.960 0.000 0.000 0.225 29 G C 1.212 176.071 174.900 -0.068 0.000 1.138 29 G CA 0.645 45.700 45.100 -0.075 0.000 0.667 29 G HN 0.605 nan 8.290 nan 0.000 0.512 30 K N 0.397 120.757 120.400 -0.067 0.000 2.262 30 K HA 0.382 4.702 4.320 0.000 0.000 0.200 30 K C 0.996 177.562 176.600 -0.056 0.000 1.049 30 K CA 0.138 56.395 56.287 -0.051 0.000 0.979 30 K CB -0.027 32.450 32.500 -0.038 0.000 0.773 30 K HN 0.499 nan 8.250 nan 0.000 0.474 31 I N 1.887 122.411 120.570 -0.078 0.000 2.441 31 I HA 0.017 4.187 4.170 0.000 0.000 0.287 31 I C 0.782 176.834 176.117 -0.108 0.000 1.049 31 I CA -0.016 61.238 61.300 -0.078 0.000 1.381 31 I CB 1.599 39.541 38.000 -0.096 0.000 1.409 31 I HN 0.178 nan 8.210 nan 0.000 0.523 32 Q N 3.814 123.538 119.800 -0.126 0.000 2.392 32 Q HA 0.198 4.538 4.340 0.000 0.000 0.219 32 Q C -0.318 175.426 176.000 -0.427 0.000 0.895 32 Q CA 0.550 56.188 55.803 -0.276 0.000 0.929 32 Q CB 0.661 29.207 28.738 -0.320 0.000 1.077 32 Q HN 0.555 nan 8.270 nan 0.000 0.532 33 H N -0.643 118.427 119.070 -0.001 0.000 2.894 33 H HA 0.449 5.005 4.556 0.000 0.000 0.367 33 H C -1.089 174.244 175.328 0.008 0.000 1.144 33 H CA -0.631 55.432 56.048 0.024 0.000 1.180 33 H CB 1.664 31.471 29.762 0.076 0.000 1.758 33 H HN -0.030 nan 8.280 nan 0.000 0.541 34 I N 3.953 124.609 120.570 0.143 0.000 2.439 34 I HA 0.202 4.372 4.170 0.000 0.000 0.285 34 I C -0.448 175.730 176.117 0.102 0.000 1.021 34 I CA -0.438 60.897 61.300 0.058 0.000 1.091 34 I CB 1.741 39.717 38.000 -0.040 0.000 1.242 34 I HN 0.176 nan 8.210 nan 0.000 0.439 35 L N 6.114 127.393 121.223 0.093 0.000 2.277 35 L HA 0.395 4.735 4.340 0.000 0.000 0.284 35 L C -0.390 176.511 176.870 0.053 0.000 1.028 35 L CA -0.422 54.474 54.840 0.094 0.000 0.835 35 L CB 1.634 43.730 42.059 0.061 0.000 1.215 35 L HN 0.635 nan 8.230 nan 0.000 0.425 36 C N 2.460 121.783 119.300 0.039 0.000 2.295 36 C HA 0.248 4.708 4.460 0.000 0.000 0.331 36 C C 1.843 176.848 174.990 0.024 0.000 1.280 36 C CA -0.208 58.818 59.018 0.014 0.000 1.746 36 C CB 1.114 28.839 27.740 -0.026 0.000 2.328 36 C HN 0.898 nan 8.230 nan 0.000 0.521 37 T N 3.465 118.051 114.554 0.054 0.000 3.072 37 T HA 0.292 4.642 4.350 0.000 0.000 0.266 37 T C 0.769 175.588 174.700 0.198 0.000 1.127 37 T CA 1.688 63.849 62.100 0.102 0.000 1.107 37 T CB -0.675 68.246 68.868 0.089 0.000 0.910 37 T HN 1.547 nan 8.240 nan 0.000 0.513 38 G N 1.015 109.876 108.800 0.101 0.000 2.612 38 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 38 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 38 G C -0.418 174.490 174.900 0.013 0.000 1.274 38 G CA -0.430 44.705 45.100 0.058 0.000 0.849 38 G HN 0.168 nan 8.290 nan 0.000 0.595 39 N N -1.622 117.018 118.700 -0.099 0.000 2.862 39 N HA -0.153 4.588 4.740 0.000 0.000 0.246 39 N C 1.431 176.803 175.510 -0.230 0.000 1.111 39 N CA 1.253 54.171 53.050 -0.220 0.000 0.688 39 N CB -1.428 36.809 38.487 -0.418 0.000 1.018 39 N HN 0.826 nan 8.380 nan 0.000 0.556 40 L N -1.804 119.366 121.223 -0.088 0.000 2.131 40 L HA -0.018 4.323 4.340 0.000 0.000 0.206 40 L C 1.920 178.754 176.870 -0.060 0.000 1.087 40 L CA 1.067 55.881 54.840 -0.045 0.000 0.767 40 L CB -0.139 41.943 42.059 0.039 0.000 0.917 40 L HN 0.456 nan 8.230 nan 0.000 0.441 41 C N -2.253 117.023 119.300 -0.040 0.000 5.886 41 C HA -0.234 4.226 4.460 0.000 0.000 0.327 41 C C 1.123 176.093 174.990 -0.033 0.000 2.428 41 C CA 0.935 59.908 59.018 -0.075 0.000 2.192 41 C CB -1.701 25.887 27.740 -0.254 0.000 3.232 41 C HN 0.567 nan 8.230 nan 0.000 0.264 42 T N -0.216 114.329 114.554 -0.016 0.000 2.940 42 T HA 0.402 4.753 4.350 0.000 0.000 0.288 42 T C 0.526 175.277 174.700 0.084 0.000 1.033 42 T CA 0.131 62.240 62.100 0.015 0.000 1.033 42 T CB 1.947 70.809 68.868 -0.010 0.000 1.079 42 T HN 0.534 nan 8.240 nan 0.000 0.496 43 K N 1.043 121.492 120.400 0.081 0.000 2.280 43 K HA -0.130 4.191 4.320 0.000 0.000 0.202 43 K C 1.945 178.653 176.600 0.180 0.000 1.047 43 K CA 1.551 57.924 56.287 0.144 0.000 0.942 43 K CB 0.076 32.629 32.500 0.088 0.000 0.739 43 K HN 0.687 nan 8.250 nan 0.000 0.457 44 E N 0.156 120.421 120.200 0.108 0.000 2.038 44 E HA -0.196 4.154 4.350 0.000 0.000 0.195 44 E C 1.604 178.274 176.600 0.116 0.000 1.000 44 E CA 1.870 58.324 56.400 0.089 0.000 0.803 44 E CB -0.084 29.642 29.700 0.043 0.000 0.750 44 E HN 0.318 nan 8.360 nan 0.000 0.448 45 S N -0.343 115.422 115.700 0.107 0.000 2.442 45 S HA -0.171 4.300 4.470 0.000 0.000 0.236 45 S C 1.466 176.183 174.600 0.194 0.000 1.007 45 S CA 1.086 59.359 58.200 0.122 0.000 0.965 45 S CB -0.396 62.848 63.200 0.073 0.000 0.773 45 S HN 0.418 nan 8.310 nan 0.000 0.504 46 Y N 2.810 123.163 120.300 0.087 0.000 2.153 46 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 46 Y C 1.823 177.760 175.900 0.061 0.000 1.127 46 Y CA 1.511 59.659 58.100 0.080 0.000 1.131 46 Y CB -0.593 37.940 38.460 0.121 0.000 0.995 46 Y HN 0.126 nan 8.280 nan 0.000 0.505 47 D N -0.640 119.763 120.400 0.005 0.000 2.158 47 D HA -0.283 4.357 4.640 0.000 0.000 0.197 47 D C 1.995 178.228 176.300 -0.112 0.000 0.995 47 D CA 1.901 55.840 54.000 -0.102 0.000 0.846 47 D CB -0.921 39.900 40.800 0.034 0.000 0.941 47 D HN 0.559 nan 8.370 nan 0.000 0.456 48 Y N 1.313 121.542 120.300 -0.118 0.000 2.181 48 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 48 Y C 2.275 178.080 175.900 -0.158 0.000 1.146 48 Y CA 1.290 59.322 58.100 -0.112 0.000 1.164 48 Y CB -0.272 38.143 38.460 -0.075 0.000 0.982 48 Y HN -0.095 nan 8.280 nan 0.000 0.515 49 L N 0.249 121.330 121.223 -0.237 0.000 2.141 49 L HA -0.185 4.155 4.340 0.000 0.000 0.209 49 L C 2.300 178.933 176.870 -0.396 0.000 1.094 49 L CA 1.517 56.156 54.840 -0.335 0.000 0.763 49 L CB -0.475 41.477 42.059 -0.178 0.000 0.908 49 L HN 0.116 nan 8.230 nan 0.000 0.437 50 K N 0.209 120.337 120.400 -0.454 0.000 2.442 50 K HA -0.121 4.199 4.320 0.000 0.000 0.198 50 K C 1.830 178.251 176.600 -0.299 0.000 1.042 50 K CA 1.495 57.531 56.287 -0.419 0.000 0.958 50 K CB -0.237 31.942 32.500 -0.536 0.000 0.766 50 K HN 0.405 nan 8.250 nan 0.000 0.474 51 T N -2.777 111.584 114.554 -0.322 0.000 3.037 51 T HA 0.093 4.444 4.350 0.000 0.000 0.252 51 T C 1.615 176.142 174.700 -0.289 0.000 1.073 51 T CA 0.119 62.059 62.100 -0.266 0.000 1.091 51 T CB -0.104 68.616 68.868 -0.246 0.000 0.935 51 T HN 0.122 nan 8.240 nan 0.000 0.488 52 L N 0.910 121.907 121.223 -0.376 0.000 2.395 52 L HA 0.523 4.863 4.340 0.000 0.000 0.218 52 L C 1.240 177.970 176.870 -0.233 0.000 1.130 52 L CA 0.300 54.941 54.840 -0.332 0.000 0.826 52 L CB -0.367 41.441 42.059 -0.418 0.000 0.941 52 L HN 0.528 nan 8.230 nan 0.000 0.451 53 A N -1.578 121.111 122.820 -0.217 0.000 2.544 53 A HA 0.564 4.884 4.320 0.000 0.000 0.291 53 A C 0.298 177.785 177.584 -0.162 0.000 1.055 53 A CA 0.019 51.954 52.037 -0.170 0.000 0.651 53 A CB 0.071 18.981 19.000 -0.150 0.000 1.296 53 A HN -0.028 nan 8.150 nan 0.000 0.431 54 G N -0.833 107.887 108.800 -0.133 0.000 2.486 54 G HA2 0.269 4.229 3.960 0.000 0.000 0.210 54 G HA3 0.269 4.229 3.960 0.000 0.000 0.210 54 G C 0.111 174.946 174.900 -0.109 0.000 1.168 54 G CA 1.040 46.072 45.100 -0.112 0.000 0.820 54 G HN 0.731 nan 8.290 nan 0.000 0.544 55 D N 0.953 121.298 120.400 -0.092 0.000 2.374 55 D HA 0.367 5.007 4.640 0.000 0.000 0.240 55 D C -0.575 175.612 176.300 -0.187 0.000 1.229 55 D CA -0.057 53.884 54.000 -0.099 0.000 0.895 55 D CB 0.882 41.748 40.800 0.110 0.000 1.046 55 D HN -0.074 nan 8.370 nan 0.000 0.498 56 V N 5.736 125.478 119.914 -0.287 0.000 2.378 56 V HA 0.248 4.368 4.120 0.000 0.000 0.288 56 V C -0.293 175.620 176.094 -0.302 0.000 1.016 56 V CA -0.842 61.322 62.300 -0.226 0.000 0.840 56 V CB 1.496 33.240 31.823 -0.132 0.000 0.994 56 V HN 0.526 nan 8.190 nan 0.000 0.431 57 H N 5.777 124.866 119.070 0.033 0.000 2.541 57 H HA 0.580 5.136 4.556 0.000 0.000 0.316 57 H C -0.601 174.711 175.328 -0.026 0.000 1.043 57 H CA -0.279 55.779 56.048 0.016 0.000 1.232 57 H CB 1.844 31.607 29.762 0.002 0.000 1.406 57 H HN 0.474 nan 8.280 nan 0.000 0.469 58 I N 3.517 124.096 120.570 0.014 0.000 2.569 58 I HA 0.279 4.449 4.170 0.000 0.000 0.296 58 I C 0.336 176.368 176.117 -0.142 0.000 1.028 58 I CA -1.288 59.906 61.300 -0.177 0.000 1.082 58 I CB 2.302 39.955 38.000 -0.578 0.000 1.264 58 I HN 0.226 nan 8.210 nan 0.000 0.429 59 V N 2.470 122.335 119.914 -0.083 0.000 2.769 59 V HA 0.559 4.679 4.120 0.000 0.000 0.312 59 V C 0.080 176.211 176.094 0.061 0.000 1.058 59 V CA -1.055 61.266 62.300 0.035 0.000 0.952 59 V CB 1.706 33.579 31.823 0.083 0.000 1.019 59 V HN 0.798 nan 8.190 nan 0.000 0.445 60 R N 1.916 122.521 120.500 0.174 0.000 2.421 60 R HA 0.411 4.751 4.340 0.000 0.000 0.305 60 R C 0.563 176.951 176.300 0.147 0.000 1.039 60 R CA 0.603 56.830 56.100 0.212 0.000 1.003 60 R CB 0.259 30.678 30.300 0.198 0.000 0.959 60 R HN 1.175 nan 8.270 nan 0.000 0.427 61 G N 1.647 110.447 108.800 -0.000 0.000 2.562 61 G HA2 -0.056 3.904 3.960 0.000 0.000 0.275 61 G HA3 -0.056 3.904 3.960 0.000 0.000 0.275 61 G C 0.604 175.298 174.900 -0.343 0.000 1.196 61 G CA -0.402 44.459 45.100 -0.399 0.000 0.908 61 G HN 0.866 nan 8.290 nan 0.000 0.524 62 D N -1.064 118.906 120.400 -0.718 0.000 2.350 62 D HA -0.093 4.548 4.640 0.000 0.000 0.216 62 D C 0.707 176.748 176.300 -0.432 0.000 0.968 62 D CA 0.792 54.325 54.000 -0.779 0.000 0.894 62 D CB 0.027 40.201 40.800 -1.043 0.000 0.909 62 D HN 0.237 nan 8.370 nan 0.000 0.520 63 F N 0.709 120.577 119.950 -0.138 0.000 2.724 63 F HA 0.226 4.753 4.527 0.000 0.000 0.310 63 F C 0.419 176.229 175.800 0.016 0.000 1.107 63 F CA -0.793 57.229 58.000 0.037 0.000 1.218 63 F CB 0.474 39.610 39.000 0.227 0.000 1.042 63 F HN -0.311 nan 8.300 nan 0.000 0.540 64 D N 1.286 121.741 120.400 0.091 0.000 2.389 64 D HA 0.024 4.664 4.640 0.000 0.000 0.247 64 D C 1.086 177.420 176.300 0.056 0.000 1.128 64 D CA 0.412 54.465 54.000 0.089 0.000 0.884 64 D CB 1.073 41.960 40.800 0.145 0.000 1.194 64 D HN 0.409 nan 8.370 nan 0.000 0.441 65 E N 1.303 121.523 120.200 0.034 0.000 2.051 65 E HA -0.131 4.219 4.350 0.000 0.000 0.189 65 E C 0.614 177.166 176.600 -0.079 0.000 0.979 65 E CA 0.233 56.631 56.400 -0.003 0.000 0.803 65 E CB 0.044 29.741 29.700 -0.006 0.000 0.761 65 E HN 0.248 nan 8.360 nan 0.000 0.451 66 N N 1.876 120.475 118.700 -0.168 0.000 2.400 66 N HA -0.072 4.668 4.740 0.000 0.000 0.278 66 N C -0.003 175.294 175.510 -0.355 0.000 1.247 66 N CA 0.049 52.872 53.050 -0.379 0.000 0.970 66 N CB 0.533 38.538 38.487 -0.803 0.000 1.312 66 N HN 0.006 nan 8.380 nan 0.000 0.488 67 L N 3.392 124.490 121.223 -0.208 0.000 2.693 67 L HA 0.180 4.520 4.340 0.000 0.000 0.242 67 L C 1.093 177.878 176.870 -0.141 0.000 1.157 67 L CA 0.490 55.254 54.840 -0.127 0.000 0.929 67 L CB -0.466 41.548 42.059 -0.075 0.000 1.103 67 L HN 0.511 nan 8.230 nan 0.000 0.430 68 N N -1.814 116.726 118.700 -0.267 0.000 2.356 68 N HA -0.009 4.731 4.740 0.000 0.000 0.178 68 N C -0.157 175.281 175.510 -0.120 0.000 1.075 68 N CA 0.155 53.083 53.050 -0.204 0.000 0.889 68 N CB 0.214 38.557 38.487 -0.240 0.000 0.999 68 N HN 0.184 nan 8.380 nan 0.000 0.464 69 Y N 2.212 122.487 120.300 -0.043 0.000 2.480 69 Y HA 0.177 4.727 4.550 0.000 0.000 0.338 69 Y C -1.616 174.285 175.900 0.002 0.000 1.220 69 Y CA -2.246 55.841 58.100 -0.022 0.000 1.430 69 Y CB -0.430 38.022 38.460 -0.014 0.000 1.311 69 Y HN 0.024 nan 8.280 nan 0.000 0.575 70 P HA 0.102 nan 4.420 nan 0.000 0.277 70 P C 0.015 177.380 177.300 0.108 0.000 1.240 70 P CA -0.249 62.915 63.100 0.106 0.000 0.798 70 P CB 1.425 33.169 31.700 0.072 0.000 0.979 71 E N 0.688 120.938 120.200 0.084 0.000 2.058 71 E HA -0.180 4.171 4.350 0.000 0.000 0.194 71 E C 0.961 177.615 176.600 0.090 0.000 0.997 71 E CA 1.617 58.071 56.400 0.089 0.000 0.801 71 E CB 0.114 29.857 29.700 0.071 0.000 0.746 71 E HN 0.501 nan 8.360 nan 0.000 0.450 72 Q N -0.884 118.957 119.800 0.068 0.000 2.683 72 Q HA 0.499 4.839 4.340 0.000 0.000 0.302 72 Q C -1.216 174.773 176.000 -0.019 0.000 1.042 72 Q CA -0.942 54.903 55.803 0.070 0.000 0.773 72 Q CB 1.861 30.689 28.738 0.151 0.000 1.508 72 Q HN -0.005 nan 8.270 nan 0.000 0.459 73 K N -0.169 120.192 120.400 -0.065 0.000 2.610 73 K HA 0.474 4.794 4.320 0.000 0.000 0.278 73 K C -1.815 174.693 176.600 -0.153 0.000 0.964 73 K CA -0.521 55.700 56.287 -0.111 0.000 0.859 73 K CB 2.199 34.675 32.500 -0.040 0.000 1.434 73 K HN 0.584 nan 8.250 nan 0.000 0.410 74 V N 0.615 120.419 119.914 -0.184 0.000 2.443 74 V HA 0.685 4.805 4.120 0.000 0.000 0.293 74 V C -0.801 175.191 176.094 -0.170 0.000 1.021 74 V CA -0.870 61.332 62.300 -0.164 0.000 0.848 74 V CB 1.130 32.844 31.823 -0.183 0.000 0.998 74 V HN 0.444 nan 8.190 nan 0.000 0.424 75 V N 3.740 123.532 119.914 -0.204 0.000 2.628 75 V HA 0.757 4.878 4.120 0.000 0.000 0.306 75 V C 0.079 176.064 176.094 -0.181 0.000 1.045 75 V CA 0.177 62.304 62.300 -0.288 0.000 0.905 75 V CB 2.271 33.728 31.823 -0.610 0.000 0.997 75 V HN 1.125 nan 8.190 nan 0.000 0.436 76 T N 5.420 119.888 114.554 -0.143 0.000 2.771 76 T HA 0.659 5.010 4.350 0.000 0.000 0.281 76 T C -1.147 173.509 174.700 -0.074 0.000 0.982 76 T CA -0.315 61.744 62.100 -0.068 0.000 0.978 76 T CB 0.808 69.655 68.868 -0.034 0.000 0.930 76 T HN 0.647 nan 8.240 nan 0.000 0.447 77 V N 5.781 125.685 119.914 -0.017 0.000 2.447 77 V HA 0.714 4.834 4.120 0.000 0.000 0.292 77 V C 0.984 177.163 176.094 0.142 0.000 1.021 77 V CA 0.215 62.516 62.300 0.002 0.000 0.850 77 V CB 0.636 32.411 31.823 -0.080 0.000 1.005 77 V HN 1.364 nan 8.190 nan 0.000 0.426 78 G N 4.972 113.850 108.800 0.129 0.000 2.547 78 G HA2 -0.266 3.694 3.960 0.000 0.000 0.271 78 G HA3 -0.266 3.694 3.960 0.000 0.000 0.271 78 G C 0.390 175.351 174.900 0.102 0.000 1.209 78 G CA 0.587 45.778 45.100 0.152 0.000 0.959 78 G HN 0.701 nan 8.290 nan 0.000 0.563 79 Q N -0.194 119.639 119.800 0.055 0.000 2.373 79 Q HA 0.354 4.694 4.340 0.000 0.000 0.206 79 Q C -0.150 175.675 176.000 -0.292 0.000 0.942 79 Q CA 0.354 56.070 55.803 -0.145 0.000 0.953 79 Q CB 0.210 28.794 28.738 -0.257 0.000 1.022 79 Q HN 0.332 nan 8.270 nan 0.000 0.502 80 F N 1.144 121.102 119.950 0.014 0.000 2.436 80 F HA 0.327 4.854 4.527 0.000 0.000 0.340 80 F C 0.457 176.249 175.800 -0.012 0.000 1.113 80 F CA -0.875 57.135 58.000 0.016 0.000 1.022 80 F CB 1.314 40.333 39.000 0.032 0.000 1.128 80 F HN -0.308 nan 8.300 nan 0.000 0.466 81 K N 5.485 125.976 120.400 0.152 0.000 2.292 81 K HA 0.489 4.809 4.320 0.000 0.000 0.270 81 K C -0.805 175.843 176.600 0.081 0.000 1.062 81 K CA -0.270 56.059 56.287 0.070 0.000 0.916 81 K CB 1.240 33.759 32.500 0.032 0.000 1.166 81 K HN 0.568 nan 8.250 nan 0.000 0.458 82 I N 1.356 121.947 120.570 0.036 0.000 2.359 82 I HA 0.257 4.427 4.170 0.000 0.000 0.294 82 I C 0.825 176.947 176.117 0.008 0.000 0.987 82 I CA -0.788 60.520 61.300 0.013 0.000 1.225 82 I CB 1.748 39.732 38.000 -0.026 0.000 1.366 82 I HN 0.496 nan 8.210 nan 0.000 0.466 83 G N 6.623 115.463 108.800 0.066 0.000 2.348 83 G HA2 0.609 4.569 3.960 0.000 0.000 0.312 83 G HA3 0.609 4.569 3.960 0.000 0.000 0.312 83 G C -1.045 173.931 174.900 0.128 0.000 1.126 83 G CA -0.448 44.764 45.100 0.186 0.000 0.865 83 G HN 0.523 nan 8.290 nan 0.000 0.474 84 L N 2.789 124.089 121.223 0.129 0.000 2.381 84 L HA 0.778 5.118 4.340 0.000 0.000 0.274 84 L C -1.338 175.616 176.870 0.139 0.000 0.988 84 L CA -0.981 53.913 54.840 0.089 0.000 0.824 84 L CB 1.766 43.845 42.059 0.034 0.000 1.263 84 L HN 0.513 nan 8.230 nan 0.000 0.410 85 I N 2.303 122.942 120.570 0.114 0.000 2.827 85 I HA 0.216 4.386 4.170 0.000 0.000 0.298 85 I C 0.756 176.912 176.117 0.064 0.000 1.235 85 I CA -0.288 61.077 61.300 0.108 0.000 1.021 85 I CB 2.009 40.074 38.000 0.108 0.000 1.259 85 I HN 0.669 nan 8.210 nan 0.000 0.427 86 H N 5.212 124.285 119.070 0.006 0.000 2.321 86 H HA -0.002 4.554 4.556 0.000 0.000 0.300 86 H C 1.168 176.510 175.328 0.023 0.000 1.087 86 H CA 2.410 58.484 56.048 0.044 0.000 1.319 86 H CB 0.503 30.352 29.762 0.145 0.000 1.379 86 H HN 0.857 nan 8.280 nan 0.000 0.501 87 G N 0.132 108.775 108.800 -0.262 0.000 2.617 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 87 G C 1.141 175.854 174.900 -0.311 0.000 1.017 87 G CA 0.330 45.272 45.100 -0.262 0.000 0.713 87 G HN 0.678 nan 8.290 nan 0.000 0.481 88 H N 1.109 119.880 119.070 -0.499 0.000 2.561 88 H HA 0.108 4.664 4.556 0.000 0.000 0.278 88 H C 1.910 177.227 175.328 -0.018 0.000 1.014 88 H CA 1.592 57.206 56.048 -0.722 0.000 1.211 88 H CB 0.052 29.292 29.762 -0.869 0.000 1.365 88 H HN 0.491 nan 8.280 nan 0.000 0.594 89 Q N 0.974 120.585 119.800 -0.315 0.000 2.354 89 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 89 Q C 0.753 176.779 176.000 0.043 0.000 0.933 89 Q CA 0.235 55.980 55.803 -0.096 0.000 0.901 89 Q CB 0.657 29.297 28.738 -0.163 0.000 1.007 89 Q HN 0.196 nan 8.270 nan 0.000 0.495 90 V N 2.704 122.652 119.914 0.057 0.000 2.470 90 V HA 0.117 4.237 4.120 0.000 0.000 0.276 90 V C -0.194 176.031 176.094 0.218 0.000 1.040 90 V CA -0.062 62.292 62.300 0.090 0.000 1.008 90 V CB 0.427 32.277 31.823 0.045 0.000 0.990 90 V HN 0.192 nan 8.190 nan 0.000 0.477 91 I N 6.223 126.856 120.570 0.105 0.000 2.466 91 I HA 0.488 4.658 4.170 0.000 0.000 0.289 91 I C -2.484 173.629 176.117 -0.006 0.000 1.026 91 I CA -2.571 58.752 61.300 0.039 0.000 1.078 91 I CB 1.574 39.565 38.000 -0.017 0.000 1.249 91 I HN 0.398 nan 8.210 nan 0.000 0.429 92 P HA 0.118 nan 4.420 nan 0.000 0.275 92 P C -0.645 176.722 177.300 0.111 0.000 1.228 92 P CA -0.270 62.798 63.100 -0.053 0.000 0.786 92 P CB 0.377 32.035 31.700 -0.069 0.000 0.927 93 W N 1.922 123.246 121.300 0.039 0.000 2.347 93 W HA 0.255 4.915 4.660 0.000 0.000 0.333 93 W C 1.559 178.094 176.519 0.027 0.000 1.383 93 W CA 1.150 58.541 57.345 0.076 0.000 1.283 93 W CB -1.403 28.151 29.460 0.158 0.000 1.253 93 W HN 0.848 nan 8.180 nan 0.000 0.563 94 G N 1.566 110.501 108.800 0.226 0.000 2.320 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.242 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.242 94 G C 0.618 175.539 174.900 0.035 0.000 1.033 94 G CA 0.340 45.502 45.100 0.103 0.000 0.620 94 G HN 0.541 nan 8.290 nan 0.000 0.517 98 S N 0.636 116.297 115.700 -0.065 0.000 2.383 98 S HA -0.018 4.452 4.470 0.000 0.000 0.227 98 S C 1.796 176.358 174.600 -0.062 0.000 1.026 98 S CA 1.579 59.751 58.200 -0.046 0.000 0.981 98 S CB -0.364 62.821 63.200 -0.026 0.000 0.818 98 S HN 0.464 nan 8.310 nan 0.000 0.472 99 L N 1.118 122.284 121.223 -0.096 0.000 2.056 99 L HA -0.092 4.248 4.340 0.000 0.000 0.207 99 L C 2.798 179.648 176.870 -0.032 0.000 1.078 99 L CA 1.092 55.871 54.840 -0.102 0.000 0.749 99 L CB -0.726 41.213 42.059 -0.200 0.000 0.901 99 L HN 0.303 nan 8.230 nan 0.000 0.433 100 A N 0.473 123.258 122.820 -0.058 0.000 1.873 100 A HA -0.277 4.043 4.320 0.000 0.000 0.218 100 A C 2.213 179.847 177.584 0.084 0.000 1.193 100 A CA 2.155 54.263 52.037 0.119 0.000 0.629 100 A CB -0.939 18.157 19.000 0.159 0.000 0.826 100 A HN 0.367 nan 8.150 nan 0.000 0.447 101 L N -0.642 120.594 121.223 0.022 0.000 2.043 101 L HA -0.160 4.180 4.340 0.000 0.000 0.212 101 L C 2.163 179.008 176.870 -0.042 0.000 1.075 101 L CA 2.470 57.311 54.840 0.002 0.000 0.752 101 L CB -0.933 41.121 42.059 -0.009 0.000 0.891 101 L HN 0.325 nan 8.230 nan 0.000 0.432 102 L N -0.458 120.698 121.223 -0.111 0.000 2.141 102 L HA -0.149 4.191 4.340 0.000 0.000 0.209 102 L C 2.550 179.207 176.870 -0.354 0.000 1.094 102 L CA 1.736 56.398 54.840 -0.295 0.000 0.763 102 L CB -1.039 40.775 42.059 -0.407 0.000 0.908 102 L HN 0.546 nan 8.230 nan 0.000 0.437 103 Q N 0.167 119.889 119.800 -0.129 0.000 2.020 103 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 103 Q C 2.420 178.439 176.000 0.032 0.000 0.982 103 Q CA 1.860 57.649 55.803 -0.023 0.000 0.838 103 Q CB -0.197 28.628 28.738 0.145 0.000 0.899 103 Q HN 0.497 nan 8.270 nan 0.000 0.423 104 R N 0.077 120.604 120.500 0.045 0.000 2.103 104 R HA -0.198 4.142 4.340 0.000 0.000 0.242 104 R C 2.477 178.824 176.300 0.078 0.000 1.142 104 R CA 1.976 58.112 56.100 0.060 0.000 0.960 104 R CB -0.223 30.107 30.300 0.050 0.000 0.858 104 R HN 0.434 nan 8.270 nan 0.000 0.439 105 Q N -0.465 119.381 119.800 0.076 0.000 2.046 105 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 105 Q C 1.620 177.806 176.000 0.309 0.000 0.975 105 Q CA 1.321 57.218 55.803 0.156 0.000 0.836 105 Q CB 0.057 28.884 28.738 0.148 0.000 0.896 105 Q HN 0.219 nan 8.270 nan 0.000 0.428 106 F N 1.016 120.978 119.950 0.019 0.000 2.234 106 F HA -0.025 4.502 4.527 0.000 0.000 0.299 106 F C 0.733 176.536 175.800 0.004 0.000 1.087 106 F CA 1.302 59.307 58.000 0.008 0.000 1.340 106 F CB -0.547 38.455 39.000 0.004 0.000 1.031 106 F HN 0.217 nan 8.300 nan 0.000 0.500 107 D N -0.290 120.236 120.400 0.209 0.000 2.737 107 D HA -0.134 4.506 4.640 0.000 0.000 0.243 107 D C -0.538 175.819 176.300 0.094 0.000 1.109 107 D CA 0.578 54.645 54.000 0.112 0.000 0.702 107 D CB -0.937 39.909 40.800 0.077 0.000 1.068 107 D HN 0.106 nan 8.370 nan 0.000 0.432 108 V N -3.053 116.925 119.914 0.107 0.000 2.975 108 V HA 0.627 4.747 4.120 0.000 0.000 0.318 108 V C 1.220 177.335 176.094 0.035 0.000 1.077 108 V CA -0.375 61.971 62.300 0.077 0.000 1.000 108 V CB 2.032 33.919 31.823 0.106 0.000 1.066 108 V HN -0.052 nan 8.190 nan 0.000 0.452 109 D N 1.027 121.467 120.400 0.067 0.000 2.162 109 D HA 0.217 4.857 4.640 0.000 0.000 0.205 109 D C 0.515 176.819 176.300 0.007 0.000 0.964 109 D CA 1.559 55.626 54.000 0.111 0.000 0.847 109 D CB 0.510 41.469 40.800 0.265 0.000 0.988 109 D HN 0.545 nan 8.370 nan 0.000 0.480 110 I N 1.127 121.693 120.570 -0.008 0.000 2.498 110 I HA 0.233 4.403 4.170 0.000 0.000 0.290 110 I C -1.098 174.902 176.117 -0.195 0.000 1.032 110 I CA -1.027 60.167 61.300 -0.177 0.000 1.073 110 I CB 2.822 40.762 38.000 -0.101 0.000 1.251 110 I HN -0.206 nan 8.210 nan 0.000 0.426 111 L N 7.752 128.771 121.223 -0.339 0.000 2.295 111 L HA 0.518 4.858 4.340 0.000 0.000 0.281 111 L C -0.688 176.092 176.870 -0.149 0.000 1.018 111 L CA -0.290 54.448 54.840 -0.171 0.000 0.841 111 L CB 0.739 42.725 42.059 -0.121 0.000 1.218 111 L HN 0.323 nan 8.230 nan 0.000 0.424 112 I N 3.911 124.429 120.570 -0.087 0.000 2.371 112 I HA 0.445 4.615 4.170 0.000 0.000 0.290 112 I C 0.441 176.539 176.117 -0.032 0.000 1.028 112 I CA 0.047 61.301 61.300 -0.077 0.000 1.345 112 I CB 0.986 38.960 38.000 -0.043 0.000 1.407 112 I HN 0.752 nan 8.210 nan 0.000 0.501 113 S N 4.161 119.834 115.700 -0.044 0.000 2.618 113 S HA 0.927 5.397 4.470 0.000 0.000 0.277 113 S C -0.404 174.168 174.600 -0.046 0.000 1.138 113 S CA 0.026 58.200 58.200 -0.043 0.000 0.844 113 S CB 2.251 65.424 63.200 -0.046 0.000 1.127 113 S HN 0.826 nan 8.310 nan 0.000 0.474 114 G N 0.387 109.127 108.800 -0.100 0.000 3.265 114 G HA2 0.492 4.452 3.960 0.000 0.000 0.171 114 G HA3 0.492 4.452 3.960 0.000 0.000 0.171 114 G C 0.214 175.051 174.900 -0.106 0.000 1.110 114 G CA 0.940 45.994 45.100 -0.077 0.000 0.855 114 G HN 1.585 nan 8.290 nan 0.000 0.658 115 H N -1.946 116.957 119.070 -0.278 0.000 4.880 115 H HA -0.227 4.329 4.556 0.000 0.000 0.084 115 H C 1.828 177.140 175.328 -0.027 0.000 0.577 115 H CA 3.038 58.970 56.048 -0.194 0.000 1.124 115 H CB -1.247 28.231 29.762 -0.473 0.000 0.507 115 H HN 0.498 nan 8.280 nan 0.000 0.707 116 T N -0.387 114.134 114.554 -0.056 0.000 2.951 116 T HA -0.058 4.292 4.350 0.000 0.000 0.268 116 T C 0.708 175.435 174.700 0.045 0.000 1.073 116 T CA 1.266 63.317 62.100 -0.081 0.000 1.134 116 T CB -0.295 68.580 68.868 0.012 0.000 0.884 116 T HN 0.782 nan 8.240 nan 0.000 0.479 117 H N -0.492 118.562 119.070 -0.026 0.000 3.395 117 H HA -0.126 4.431 4.556 0.000 0.000 0.222 117 H C 0.387 175.751 175.328 0.060 0.000 1.099 117 H CA 0.809 56.876 56.048 0.031 0.000 1.182 117 H CB -0.699 29.056 29.762 -0.011 0.000 1.188 117 H HN 0.292 nan 8.280 nan 0.000 0.317 118 K N 1.320 121.822 120.400 0.170 0.000 2.413 118 K HA 0.280 4.600 4.320 0.000 0.000 0.257 118 K C -0.445 176.248 176.600 0.156 0.000 0.946 118 K CA -0.697 55.677 56.287 0.146 0.000 0.823 118 K CB 1.079 33.628 32.500 0.082 0.000 1.109 118 K HN 0.054 nan 8.250 nan 0.000 0.427 119 F N 3.844 123.836 119.950 0.071 0.000 2.518 119 F HA 0.205 4.732 4.527 0.000 0.000 0.359 119 F C -0.562 175.280 175.800 0.070 0.000 1.118 119 F CA 0.481 58.518 58.000 0.062 0.000 1.287 119 F CB 0.705 39.741 39.000 0.060 0.000 1.132 119 F HN 0.535 nan 8.300 nan 0.000 0.587 120 E N 3.899 123.537 120.200 -0.936 0.000 2.352 120 E HA 0.635 4.985 4.350 0.000 0.000 0.280 120 E C -1.704 174.480 176.600 -0.693 0.000 0.930 120 E CA -1.202 54.715 56.400 -0.805 0.000 0.765 120 E CB 1.963 31.572 29.700 -0.152 0.000 1.219 120 E HN 0.758 nan 8.360 nan 0.000 0.434 121 A N 2.963 125.510 122.820 -0.454 0.000 2.667 121 A HA 0.600 4.921 4.320 0.000 0.000 0.291 121 A C -1.286 176.321 177.584 0.039 0.000 1.123 121 A CA -0.672 51.187 52.037 -0.297 0.000 0.832 121 A CB -0.120 18.891 19.000 0.017 0.000 1.396 121 A HN 0.520 nan 8.150 nan 0.000 0.401 122 F N -0.389 119.566 119.950 0.008 0.000 2.692 122 F HA 0.857 5.384 4.527 0.000 0.000 0.320 122 F C -0.485 175.554 175.800 0.398 0.000 1.123 122 F CA -0.984 57.145 58.000 0.215 0.000 0.961 122 F CB 1.184 40.234 39.000 0.083 0.000 1.383 122 F HN 0.406 nan 8.300 nan 0.000 0.483 123 E N 0.446 121.036 120.200 0.650 0.000 2.171 123 E HA 0.384 4.734 4.350 0.000 0.000 0.271 123 E C -2.001 174.985 176.600 0.644 0.000 0.916 123 E CA -0.735 56.010 56.400 0.574 0.000 0.774 123 E CB 1.209 31.189 29.700 0.467 0.000 1.128 123 E HN 0.797 nan 8.360 nan 0.000 0.403 124 H N 2.928 122.306 119.070 0.515 0.000 2.877 124 H HA 0.175 4.731 4.556 0.000 0.000 0.347 124 H C -0.943 174.583 175.328 0.329 0.000 1.042 124 H CA -0.362 55.933 56.048 0.412 0.000 1.276 124 H CB 0.929 30.948 29.762 0.429 0.000 1.681 124 H HN 0.720 nan 8.280 nan 0.000 0.521 125 E N 4.141 124.205 120.200 -0.226 0.000 2.238 125 E HA -0.419 3.931 4.350 0.000 0.000 0.219 125 E C -0.315 176.304 176.600 0.032 0.000 1.275 125 E CA 0.741 57.043 56.400 -0.164 0.000 0.714 125 E CB -0.973 28.548 29.700 -0.299 0.000 1.154 125 E HN 0.852 nan 8.360 nan 0.000 0.363 126 N N -1.286 117.486 118.700 0.120 0.000 2.850 126 N HA -0.152 4.588 4.740 0.000 0.000 0.249 126 N C -0.542 175.121 175.510 0.254 0.000 1.060 126 N CA 1.376 54.534 53.050 0.181 0.000 0.825 126 N CB -0.217 38.330 38.487 0.100 0.000 1.132 126 N HN 0.219 nan 8.380 nan 0.000 0.564 127 K N 0.128 120.646 120.400 0.197 0.000 2.340 127 K HA 0.466 4.787 4.320 0.000 0.000 0.244 127 K C -0.625 175.841 176.600 -0.224 0.000 0.973 127 K CA -0.543 55.738 56.287 -0.011 0.000 0.828 127 K CB 1.134 33.547 32.500 -0.144 0.000 1.226 127 K HN -0.034 nan 8.250 nan 0.000 0.437 128 F N 1.971 121.415 119.950 -0.842 0.000 2.411 128 F HA 0.367 4.894 4.527 0.000 0.000 0.352 128 F C -0.971 174.284 175.800 -0.908 0.000 1.123 128 F CA -1.137 56.292 58.000 -0.951 0.000 1.044 128 F CB 0.475 38.652 39.000 -1.371 0.000 1.135 128 F HN 0.329 nan 8.300 nan 0.000 0.461 129 Y N 5.849 125.608 120.300 -0.901 0.000 2.387 129 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 129 Y C -0.315 174.908 175.900 -1.128 0.000 1.067 129 Y CA -0.998 56.541 58.100 -0.935 0.000 1.114 129 Y CB 1.409 39.241 38.460 -1.047 0.000 1.208 129 Y HN 0.205 nan 8.280 nan 0.000 0.458 130 I N 3.180 123.399 120.570 -0.585 0.000 2.656 130 I HA 0.230 4.400 4.170 0.000 0.000 0.292 130 I C -1.109 174.890 176.117 -0.197 0.000 1.144 130 I CA -0.902 60.132 61.300 -0.443 0.000 1.038 130 I CB 2.095 39.863 38.000 -0.386 0.000 1.244 130 I HN 0.675 nan 8.210 nan 0.000 0.420 131 N N 7.959 126.593 118.700 -0.109 0.000 2.576 131 N HA 0.348 5.088 4.740 0.000 0.000 0.269 131 N C -2.220 173.401 175.510 0.185 0.000 1.058 131 N CA -1.396 51.657 53.050 0.004 0.000 0.860 131 N CB 3.007 41.480 38.487 -0.023 0.000 1.249 131 N HN 0.227 nan 8.380 nan 0.000 0.525 132 P HA 0.077 nan 4.420 nan 0.000 0.234 132 P C 0.754 178.211 177.300 0.261 0.000 1.167 132 P CA 0.850 64.108 63.100 0.263 0.000 0.763 132 P CB 0.311 32.115 31.700 0.174 0.000 0.835 133 G N 0.156 109.092 108.800 0.227 0.000 2.693 133 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 133 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 133 G C -0.648 174.317 174.900 0.109 0.000 1.354 133 G CA -0.141 45.077 45.100 0.196 0.000 0.873 133 G HN 0.413 nan 8.290 nan 0.000 0.562 134 S N -0.101 115.630 115.700 0.051 0.000 2.438 134 S HA 0.630 5.101 4.470 0.000 0.000 0.293 134 S C 1.315 175.984 174.600 0.116 0.000 1.141 134 S CA 0.665 58.842 58.200 -0.038 0.000 1.080 134 S CB 1.047 64.085 63.200 -0.269 0.000 0.978 134 S HN 2.151 nan 8.310 nan 0.000 0.479 135 A N 3.741 126.652 122.820 0.152 0.000 2.248 135 A HA 0.104 4.424 4.320 0.000 0.000 0.210 135 A C 1.590 179.342 177.584 0.280 0.000 1.174 135 A CA 1.234 53.446 52.037 0.293 0.000 0.750 135 A CB -0.709 18.412 19.000 0.201 0.000 0.780 135 A HN 1.021 nan 8.150 nan 0.000 0.478 136 T N -5.866 108.774 114.554 0.143 0.000 3.058 136 T HA 0.425 4.775 4.350 0.000 0.000 0.278 136 T C 1.123 175.858 174.700 0.058 0.000 0.974 136 T CA 0.812 62.962 62.100 0.084 0.000 0.893 136 T CB 0.033 68.936 68.868 0.057 0.000 1.138 136 T HN 1.552 nan 8.240 nan 0.000 0.529 137 G N 1.998 110.842 108.800 0.074 0.000 2.249 137 G HA2 -0.024 3.936 3.960 0.000 0.000 0.273 137 G HA3 -0.024 3.936 3.960 0.000 0.000 0.273 137 G C 0.399 175.350 174.900 0.085 0.000 1.036 137 G CA -0.043 45.098 45.100 0.069 0.000 0.824 137 G HN 1.296 nan 8.290 nan 0.000 0.504 138 A N -0.480 122.385 122.820 0.075 0.000 2.561 138 A HA 0.454 4.774 4.320 0.000 0.000 0.234 138 A C 0.529 178.260 177.584 0.245 0.000 1.055 138 A CA 0.334 52.456 52.037 0.141 0.000 0.756 138 A CB 0.159 19.250 19.000 0.152 0.000 0.986 138 A HN 1.697 nan 8.150 nan 0.000 0.505 139 Y N 2.770 123.114 120.300 0.073 0.000 2.788 139 Y HA 0.155 4.705 4.550 0.000 0.000 0.341 139 Y C 0.353 176.251 175.900 -0.003 0.000 1.258 139 Y CA 1.073 59.190 58.100 0.028 0.000 1.503 139 Y CB 0.403 38.842 38.460 -0.035 0.000 1.325 139 Y HN 0.734 nan 8.280 nan 0.000 0.614 140 N N 3.812 121.882 118.700 -1.051 0.000 2.542 140 N HA 0.230 4.970 4.740 0.000 0.000 0.288 140 N C -0.179 174.755 175.510 -0.960 0.000 1.115 140 N CA 0.240 52.673 53.050 -1.028 0.000 0.924 140 N CB 1.865 39.958 38.487 -0.658 0.000 1.526 140 N HN 0.920 nan 8.380 nan 0.000 0.515 141 A N 3.582 125.891 122.820 -0.852 0.000 2.084 141 A HA -0.088 4.232 4.320 0.000 0.000 0.221 141 A C 1.682 179.177 177.584 -0.148 0.000 1.161 141 A CA 1.197 53.051 52.037 -0.306 0.000 0.653 141 A CB -0.181 18.787 19.000 -0.053 0.000 0.802 141 A HN 0.696 nan 8.150 nan 0.000 0.457 142 L N -2.084 119.036 121.223 -0.171 0.000 2.463 142 L HA 0.180 4.520 4.340 0.000 0.000 0.219 142 L C 0.621 177.449 176.870 -0.069 0.000 1.088 142 L CA 0.179 54.975 54.840 -0.074 0.000 0.849 142 L CB 0.167 42.213 42.059 -0.022 0.000 1.012 142 L HN 0.278 nan 8.230 nan 0.000 0.468 143 E N -0.634 119.499 120.200 -0.111 0.000 2.145 143 E HA 0.103 4.453 4.350 0.000 0.000 0.262 143 E C 0.669 177.246 176.600 -0.039 0.000 0.883 143 E CA -0.087 56.280 56.400 -0.055 0.000 0.748 143 E CB 1.682 31.359 29.700 -0.039 0.000 1.140 143 E HN -0.071 nan 8.360 nan 0.000 0.417 144 T N 3.082 117.633 114.554 -0.005 0.000 2.737 144 T HA -0.133 4.217 4.350 0.000 0.000 0.265 144 T C 0.585 175.305 174.700 0.033 0.000 1.038 144 T CA 1.249 63.361 62.100 0.021 0.000 1.144 144 T CB -0.128 68.755 68.868 0.024 0.000 0.866 144 T HN 0.340 nan 8.240 nan 0.000 0.434 145 N N 1.455 120.173 118.700 0.031 0.000 2.589 145 N HA 0.243 4.983 4.740 0.000 0.000 0.232 145 N C -1.253 174.287 175.510 0.049 0.000 1.015 145 N CA -0.490 52.583 53.050 0.039 0.000 0.931 145 N CB 0.020 38.528 38.487 0.035 0.000 1.150 145 N HN 0.173 nan 8.380 nan 0.000 0.512 146 I N 4.743 125.349 120.570 0.059 0.000 2.315 146 I HA 0.302 4.472 4.170 0.000 0.000 0.291 146 I C 0.202 176.363 176.117 0.075 0.000 1.006 146 I CA -0.636 60.711 61.300 0.079 0.000 1.265 146 I CB 0.807 38.867 38.000 0.099 0.000 1.387 146 I HN 0.442 nan 8.210 nan 0.000 0.475 147 I N 8.366 128.988 120.570 0.087 0.000 2.315 147 I HA 0.266 4.437 4.170 0.000 0.000 0.291 147 I C -2.162 174.018 176.117 0.105 0.000 1.006 147 I CA -1.870 59.478 61.300 0.080 0.000 1.265 147 I CB 1.074 39.127 38.000 0.088 0.000 1.387 147 I HN 0.207 nan 8.210 nan 0.000 0.475 148 P HA 0.066 nan 4.420 nan 0.000 0.265 148 P C -0.744 176.765 177.300 0.348 0.000 1.193 148 P CA 0.152 63.341 63.100 0.149 0.000 0.765 148 P CB 0.658 32.317 31.700 -0.069 0.000 0.823 149 S N 1.753 117.723 115.700 0.450 0.000 2.580 149 S HA 0.762 5.232 4.470 0.000 0.000 0.281 149 S C -1.159 173.573 174.600 0.220 0.000 1.129 149 S CA -0.906 57.478 58.200 0.305 0.000 0.862 149 S CB 0.529 63.771 63.200 0.070 0.000 1.090 149 S HN 0.362 nan 8.310 nan 0.000 0.451 150 F N -0.553 119.345 119.950 -0.086 0.000 2.706 150 F HA 0.980 5.507 4.527 0.000 0.000 0.328 150 F C -1.558 174.208 175.800 -0.056 0.000 1.123 150 F CA -1.334 56.603 58.000 -0.105 0.000 0.978 150 F CB 1.040 39.901 39.000 -0.231 0.000 1.404 150 F HN 0.553 nan 8.300 nan 0.000 0.497 151 V N 1.855 121.925 119.914 0.261 0.000 2.808 151 V HA 0.660 4.780 4.120 0.000 0.000 0.308 151 V C -0.895 175.364 176.094 0.275 0.000 1.099 151 V CA -0.608 61.805 62.300 0.188 0.000 0.920 151 V CB 1.924 33.834 31.823 0.144 0.000 1.014 151 V HN 0.926 nan 8.190 nan 0.000 0.425 155 I N 3.248 123.834 120.570 0.027 0.000 2.304 155 I HA 0.188 4.358 4.170 0.000 0.000 0.291 155 I C 1.502 177.674 176.117 0.093 0.000 1.018 155 I CA -0.180 61.137 61.300 0.028 0.000 1.260 155 I CB 1.886 39.905 38.000 0.032 0.000 1.390 155 I HN 0.352 nan 8.210 nan 0.000 0.475 156 Q N 5.870 125.735 119.800 0.110 0.000 2.103 156 Q HA 0.442 4.782 4.340 0.000 0.000 0.193 156 Q C -0.040 176.033 176.000 0.121 0.000 0.986 156 Q CA 0.601 56.463 55.803 0.100 0.000 0.834 156 Q CB 0.577 29.359 28.738 0.074 0.000 0.915 156 Q HN 0.807 nan 8.270 nan 0.000 0.483 157 A N -0.751 122.158 122.820 0.147 0.000 2.498 157 A HA 0.427 4.747 4.320 0.000 0.000 0.305 157 A C -0.035 177.603 177.584 0.090 0.000 1.031 157 A CA 0.212 52.316 52.037 0.111 0.000 0.998 157 A CB 0.277 19.308 19.000 0.051 0.000 1.429 157 A HN 0.547 nan 8.150 nan 0.000 0.387 158 S N 0.429 116.155 115.700 0.044 0.000 3.358 158 S HA -0.163 4.308 4.470 0.000 0.000 0.309 158 S C 0.264 174.942 174.600 0.131 0.000 1.247 158 S CA 2.264 60.409 58.200 -0.092 0.000 0.961 158 S CB -1.328 61.805 63.200 -0.110 0.000 1.074 158 S HN 2.200 nan 8.310 nan 0.000 0.625 159 T N 0.543 115.316 114.554 0.365 0.000 3.041 159 T HA 0.576 4.926 4.350 0.000 0.000 0.321 159 T C -1.349 173.448 174.700 0.162 0.000 1.184 159 T CA 0.146 62.383 62.100 0.229 0.000 1.050 159 T CB 1.815 70.723 68.868 0.067 0.000 1.159 159 T HN 0.873 nan 8.240 nan 0.000 0.469 160 V N 4.601 124.516 119.914 0.001 0.000 2.569 160 V HA 0.676 4.796 4.120 0.000 0.000 0.301 160 V C -1.086 174.922 176.094 -0.144 0.000 1.044 160 V CA -0.474 61.730 62.300 -0.159 0.000 0.874 160 V CB 1.534 33.110 31.823 -0.412 0.000 1.002 160 V HN 0.721 nan 8.190 nan 0.000 0.424 161 V N 5.823 125.647 119.914 -0.151 0.000 2.383 161 V HA 0.454 4.574 4.120 0.000 0.000 0.275 161 V C 0.497 176.395 176.094 -0.327 0.000 1.036 161 V CA -0.190 61.948 62.300 -0.270 0.000 0.889 161 V CB 1.422 33.046 31.823 -0.333 0.000 0.985 161 V HN 0.930 nan 8.190 nan 0.000 0.459 162 T N 5.673 120.069 114.554 -0.263 0.000 2.743 162 T HA 0.521 4.871 4.350 0.000 0.000 0.292 162 T C -0.768 173.808 174.700 -0.207 0.000 0.972 162 T CA -0.081 61.959 62.100 -0.100 0.000 0.967 162 T CB 0.104 69.094 68.868 0.203 0.000 0.926 162 T HN 0.419 nan 8.240 nan 0.000 0.459 163 Y N 1.893 122.230 120.300 0.061 0.000 2.328 163 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 163 Y C 0.197 176.027 175.900 -0.117 0.000 1.008 163 Y CA -1.064 57.004 58.100 -0.055 0.000 1.129 163 Y CB 1.345 39.776 38.460 -0.047 0.000 1.185 163 Y HN 0.372 nan 8.280 nan 0.000 0.476 164 V N 5.599 125.420 119.914 -0.155 0.000 2.459 164 V HA 0.470 4.590 4.120 0.000 0.000 0.295 164 V C -1.579 174.174 176.094 -0.568 0.000 1.029 164 V CA -0.867 61.191 62.300 -0.403 0.000 0.874 164 V CB 0.919 32.214 31.823 -0.881 0.000 0.985 164 V HN 0.676 nan 8.190 nan 0.000 0.438 165 Y N 5.661 125.530 120.300 -0.719 0.000 2.593 165 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 165 Y C 0.573 176.226 175.900 -0.412 0.000 0.986 165 Y CA -0.411 57.265 58.100 -0.708 0.000 1.262 165 Y CB 1.067 38.673 38.460 -1.422 0.000 1.098 165 Y HN 0.562 nan 8.280 nan 0.000 0.506 166 Q N 2.811 122.564 119.800 -0.078 0.000 2.256 166 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 166 Q C -1.092 175.013 176.000 0.176 0.000 0.936 166 Q CA -1.213 54.633 55.803 0.071 0.000 0.903 166 Q CB 2.436 31.164 28.738 -0.017 0.000 1.263 166 Q HN 0.524 nan 8.270 nan 0.000 0.440 167 L N 4.466 125.789 121.223 0.167 0.000 2.288 167 L HA 0.390 4.730 4.340 0.000 0.000 0.283 167 L C -1.238 175.624 176.870 -0.013 0.000 1.072 167 L CA 0.220 55.056 54.840 -0.006 0.000 0.862 167 L CB 0.180 42.033 42.059 -0.343 0.000 1.245 167 L HN 0.515 nan 8.230 nan 0.000 0.432 168 I N 5.538 126.113 120.570 0.008 0.000 2.336 168 I HA 0.585 4.755 4.170 0.000 0.000 0.292 168 I C 1.235 177.350 176.117 -0.004 0.000 0.991 168 I CA -0.044 61.259 61.300 0.006 0.000 1.227 168 I CB 1.089 39.099 38.000 0.016 0.000 1.366 168 I HN 0.795 nan 8.210 nan 0.000 0.466 169 G N 5.920 114.716 108.800 -0.008 0.000 2.561 169 G HA2 -0.269 3.691 3.960 0.000 0.000 0.289 169 G HA3 -0.269 3.691 3.960 0.000 0.000 0.289 169 G C 0.302 175.188 174.900 -0.023 0.000 1.169 169 G CA 0.352 45.446 45.100 -0.010 0.000 0.980 169 G HN 0.654 nan 8.290 nan 0.000 0.550 170 D N 1.917 122.307 120.400 -0.017 0.000 2.431 170 D HA 0.217 4.857 4.640 0.000 0.000 0.213 170 D C -0.113 176.179 176.300 -0.013 0.000 1.130 170 D CA 0.242 54.227 54.000 -0.025 0.000 0.834 170 D CB 0.368 41.158 40.800 -0.016 0.000 0.985 170 D HN 0.419 nan 8.370 nan 0.000 0.504 171 D N 0.477 120.876 120.400 -0.001 0.000 2.299 171 D HA 0.258 4.898 4.640 0.000 0.000 0.243 171 D C 0.027 176.353 176.300 0.045 0.000 0.982 171 D CA -0.635 53.378 54.000 0.022 0.000 0.924 171 D CB 3.161 43.972 40.800 0.019 0.000 1.238 171 D HN -0.274 nan 8.370 nan 0.000 0.484 172 V N 1.748 121.714 119.914 0.087 0.000 2.348 172 V HA 0.182 4.302 4.120 0.000 0.000 0.270 172 V C 0.255 176.383 176.094 0.056 0.000 1.037 172 V CA -0.461 61.926 62.300 0.146 0.000 0.872 172 V CB 0.605 32.586 31.823 0.263 0.000 1.002 172 V HN 0.241 nan 8.190 nan 0.000 0.464 173 K N 4.266 124.675 120.400 0.014 0.000 2.281 173 K HA 0.551 4.871 4.320 0.000 0.000 0.272 173 K C -0.803 175.709 176.600 -0.146 0.000 1.048 173 K CA -0.489 55.769 56.287 -0.049 0.000 0.898 173 K CB 1.889 34.373 32.500 -0.025 0.000 1.128 173 K HN 0.470 nan 8.250 nan 0.000 0.460 174 V N 3.365 123.144 119.914 -0.225 0.000 2.509 174 V HA 0.216 4.336 4.120 0.000 0.000 0.284 174 V C 0.309 176.283 176.094 -0.200 0.000 1.047 174 V CA -0.525 61.546 62.300 -0.381 0.000 0.952 174 V CB 1.295 32.786 31.823 -0.555 0.000 0.988 174 V HN 0.654 nan 8.190 nan 0.000 0.469 175 E N 2.952 123.052 120.200 -0.166 0.000 2.316 175 E HA 0.649 4.999 4.350 0.000 0.000 0.258 175 E C -0.661 175.965 176.600 0.044 0.000 0.952 175 E CA -0.968 55.413 56.400 -0.032 0.000 0.818 175 E CB 2.289 31.995 29.700 0.010 0.000 1.260 175 E HN 0.574 nan 8.360 nan 0.000 0.416 176 R N 0.934 121.477 120.500 0.072 0.000 2.621 176 R HA 0.519 4.859 4.340 0.000 0.000 0.284 176 R C -1.325 174.986 176.300 0.017 0.000 0.998 176 R CA -0.464 55.660 56.100 0.041 0.000 0.895 176 R CB 0.909 31.270 30.300 0.101 0.000 1.195 176 R HN 0.342 nan 8.270 nan 0.000 0.450 177 I N 3.470 124.022 120.570 -0.029 0.000 2.619 177 I HA 0.276 4.446 4.170 0.000 0.000 0.292 177 I C -0.560 175.515 176.117 -0.070 0.000 1.100 177 I CA -0.786 60.530 61.300 0.027 0.000 1.043 177 I CB 2.052 40.158 38.000 0.177 0.000 1.239 177 I HN 0.727 nan 8.210 nan 0.000 0.420 178 E N 5.350 125.504 120.200 -0.078 0.000 2.183 178 E HA 0.586 4.937 4.350 0.000 0.000 0.271 178 E C -1.732 174.764 176.600 -0.172 0.000 0.919 178 E CA -0.825 55.497 56.400 -0.131 0.000 0.781 178 E CB 2.698 32.341 29.700 -0.095 0.000 1.140 178 E HN 0.466 nan 8.360 nan 0.000 0.402 179 Y N 1.467 121.528 120.300 -0.397 0.000 2.421 179 Y HA 0.379 4.929 4.550 0.000 0.000 0.339 179 Y C -1.382 174.404 175.900 -0.190 0.000 0.996 179 Y CA -0.913 56.909 58.100 -0.463 0.000 1.046 179 Y CB 1.887 39.708 38.460 -1.066 0.000 1.226 179 Y HN 0.445 nan 8.280 nan 0.000 0.445 180 K N 5.813 125.679 120.400 -0.889 0.000 2.450 180 K HA 0.238 4.558 4.320 0.000 0.000 0.257 180 K C -0.942 175.211 176.600 -0.744 0.000 0.953 180 K CA -1.048 54.904 56.287 -0.558 0.000 0.844 180 K CB 1.678 33.999 32.500 -0.299 0.000 1.103 180 K HN 0.581 nan 8.250 nan 0.000 0.429 181 K N 4.576 124.746 120.400 -0.385 0.000 2.402 181 K HA 0.034 4.354 4.320 0.000 0.000 0.279 181 K C -2.150 174.324 176.600 -0.210 0.000 1.082 181 K CA -0.845 55.304 56.287 -0.230 0.000 1.080 181 K CB 0.175 32.485 32.500 -0.317 0.000 0.899 181 K HN 0.225 nan 8.250 nan 0.000 0.469 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 182 P CB 0.000 31.666 31.700 -0.058 0.000 0.726