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 1pea_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLIGLLFSET GVTADIERSQ RYGALLAVEQ LNREGGVGGR PIETLSQDPG DATA SEQUENCE GDPDRYRLCA EDFIRNRGVR FLVGCYMSHT RKAVMPVVER ADALLCYPTP DATA SEQUENCE YEGFEYSPNI VYGGPAPNQN SAPLAAYLIR HYGERVVFIG SDYIYPRESN DATA SEQUENCE HVMRHLYRQH GGTVLEEIYI PLYPSDDDLQ RAVERIYQAR ADVVFSTVVG DATA SEQUENCE TGTAELYRAI ARRYGDGRRP PIASLTTSEA EVAKMESDVA EGQVVVAPYF DATA SEQUENCE SSIDTPASRA FVQACHGFFP ENATITAWAE AAYWQTLLLG RAAQAAGNWR DATA SEQUENCE VEDVQRHLYD IDIDAPQGPV RVERQNNHSR LSSRIAEIDA RGVFQVRWQS DATA SEQUENCE PEPIRPDPYV VVHNLDDW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 176.619 177.300 -1.135 0.000 1.155 8 P CA 0.000 62.081 63.100 -1.698 0.000 0.800 8 P CB 0.000 30.738 31.700 -1.604 0.000 0.726 9 L N 2.276 123.046 121.223 -0.755 0.000 2.295 9 L HA 0.620 4.960 4.340 0.000 0.000 0.285 9 L C -0.634 176.101 176.870 -0.224 0.000 1.035 9 L CA -0.707 53.904 54.840 -0.382 0.000 0.806 9 L CB 1.021 42.962 42.059 -0.198 0.000 1.214 9 L HN 0.282 nan 8.230 nan 0.000 0.426 10 I N 4.350 124.811 120.570 -0.182 0.000 2.466 10 I HA 0.424 4.594 4.170 0.000 0.000 0.289 10 I C 0.367 176.417 176.117 -0.112 0.000 1.026 10 I CA -0.685 60.600 61.300 -0.025 0.000 1.078 10 I CB 1.963 39.967 38.000 0.007 0.000 1.249 10 I HN 0.745 nan 8.210 nan 0.000 0.429 11 G N 7.235 115.984 108.800 -0.086 0.000 2.325 11 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 11 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 11 G C -0.608 174.318 174.900 0.043 0.000 1.134 11 G CA -0.422 44.555 45.100 -0.206 0.000 0.876 11 G HN 0.467 nan 8.290 nan 0.000 0.452 12 L N 3.322 124.608 121.223 0.104 0.000 2.277 12 L HA 0.331 4.672 4.340 0.000 0.000 0.284 12 L C -0.057 176.836 176.870 0.038 0.000 1.028 12 L CA -0.491 54.396 54.840 0.077 0.000 0.835 12 L CB 1.433 43.584 42.059 0.154 0.000 1.215 12 L HN 0.294 nan 8.230 nan 0.000 0.425 13 L N 4.913 125.961 121.223 -0.292 0.000 2.407 13 L HA 0.417 4.758 4.340 0.000 0.000 0.261 13 L C -1.086 175.449 176.870 -0.559 0.000 1.108 13 L CA -0.042 54.593 54.840 -0.341 0.000 0.995 13 L CB -0.112 41.830 42.059 -0.196 0.000 1.349 13 L HN 0.401 nan 8.230 nan 0.000 0.423 14 F N -0.551 119.405 119.950 0.009 0.000 2.561 14 F HA 0.343 4.871 4.527 0.000 0.000 0.313 14 F C 0.587 176.355 175.800 -0.053 0.000 1.126 14 F CA -0.743 57.273 58.000 0.028 0.000 0.918 14 F CB 2.018 41.020 39.000 0.002 0.000 1.199 14 F HN 0.054 nan 8.300 nan 0.000 0.444 15 S N 1.390 117.199 115.700 0.182 0.000 2.576 15 S HA 0.133 4.603 4.470 0.000 0.000 0.276 15 S C 0.920 175.553 174.600 0.054 0.000 1.339 15 S CA -0.194 58.041 58.200 0.059 0.000 1.039 15 S CB 1.316 64.573 63.200 0.096 0.000 0.902 15 S HN 0.709 nan 8.310 nan 0.000 0.516 16 E N 0.972 121.182 120.200 0.016 0.000 2.434 16 E HA 0.104 4.454 4.350 0.000 0.000 0.207 16 E C 0.510 177.120 176.600 0.017 0.000 0.929 16 E CA 0.393 56.802 56.400 0.015 0.000 1.001 16 E CB 0.427 30.129 29.700 0.004 0.000 1.016 16 E HN 0.767 nan 8.360 nan 0.000 0.502 17 T N -3.148 111.417 114.554 0.018 0.000 2.864 17 T HA 0.815 5.166 4.350 0.000 0.000 0.289 17 T C 0.499 175.235 174.700 0.060 0.000 1.082 17 T CA -0.572 61.547 62.100 0.031 0.000 1.009 17 T CB 1.661 70.539 68.868 0.016 0.000 1.234 17 T HN 0.364 nan 8.240 nan 0.000 0.526 18 G N -0.604 108.255 108.800 0.098 0.000 2.498 18 G HA2 0.029 3.989 3.960 0.000 0.000 0.651 18 G HA3 0.029 3.989 3.960 0.000 0.000 0.651 18 G C 0.557 175.571 174.900 0.190 0.000 1.284 18 G CA 0.004 45.217 45.100 0.188 0.000 0.950 18 G HN 1.575 nan 8.290 nan 0.000 0.511 19 V N 0.164 120.199 119.914 0.201 0.000 2.392 19 V HA 0.019 4.139 4.120 0.000 0.000 0.249 19 V C 2.383 178.459 176.094 -0.030 0.000 1.059 19 V CA 3.809 66.087 62.300 -0.037 0.000 1.051 19 V CB -0.445 31.146 31.823 -0.386 0.000 0.658 19 V HN 1.879 nan 8.190 nan 0.000 0.455 20 T N -3.095 111.447 114.554 -0.020 0.000 3.293 20 T HA 0.549 4.899 4.350 0.000 0.000 0.276 20 T C 1.297 175.946 174.700 -0.085 0.000 1.003 20 T CA 0.393 62.433 62.100 -0.099 0.000 0.916 20 T CB 0.674 69.439 68.868 -0.172 0.000 1.134 20 T HN 0.436 nan 8.240 nan 0.000 0.530 21 A N 2.192 125.004 122.820 -0.014 0.000 1.908 21 A HA -0.103 4.218 4.320 0.000 0.000 0.218 21 A C 2.098 179.670 177.584 -0.021 0.000 1.181 21 A CA 1.628 53.667 52.037 0.003 0.000 0.627 21 A CB -0.552 18.463 19.000 0.026 0.000 0.818 21 A HN 0.473 nan 8.150 nan 0.000 0.445 22 D N -0.526 119.858 120.400 -0.027 0.000 2.117 22 D HA -0.111 4.530 4.640 0.000 0.000 0.198 22 D C 1.778 178.051 176.300 -0.044 0.000 0.982 22 D CA 1.320 55.309 54.000 -0.019 0.000 0.828 22 D CB -0.354 40.445 40.800 -0.002 0.000 0.967 22 D HN 0.430 nan 8.370 nan 0.000 0.464 23 I N 1.371 121.874 120.570 -0.113 0.000 2.233 23 I HA -0.176 3.994 4.170 0.000 0.000 0.243 23 I C 1.842 177.861 176.117 -0.164 0.000 1.093 23 I CA 1.440 62.651 61.300 -0.148 0.000 1.380 23 I CB -0.182 37.606 38.000 -0.353 0.000 1.067 23 I HN -0.082 nan 8.210 nan 0.000 0.413 24 E N 0.078 120.163 120.200 -0.193 0.000 2.204 24 E HA -0.271 4.080 4.350 0.000 0.000 0.195 24 E C 2.279 178.774 176.600 -0.174 0.000 0.990 24 E CA 0.905 57.241 56.400 -0.105 0.000 0.821 24 E CB -0.251 29.509 29.700 0.099 0.000 0.750 24 E HN 0.453 nan 8.360 nan 0.000 0.477 25 R N 0.629 121.071 120.500 -0.097 0.000 2.092 25 R HA -0.113 4.227 4.340 0.000 0.000 0.231 25 R C 2.454 178.683 176.300 -0.118 0.000 1.119 25 R CA 1.442 57.496 56.100 -0.077 0.000 0.970 25 R CB -0.213 30.093 30.300 0.009 0.000 0.864 25 R HN 0.003 nan 8.270 nan 0.000 0.440 26 S N 0.165 115.813 115.700 -0.086 0.000 2.382 26 S HA -0.180 4.291 4.470 0.000 0.000 0.228 26 S C 1.812 176.344 174.600 -0.113 0.000 1.027 26 S CA 1.394 59.574 58.200 -0.034 0.000 0.991 26 S CB -0.016 63.228 63.200 0.073 0.000 0.823 26 S HN 0.481 nan 8.310 nan 0.000 0.469 27 Q N 0.018 119.643 119.800 -0.292 0.000 2.096 27 Q HA -0.007 4.333 4.340 0.000 0.000 0.197 27 Q C 2.435 177.938 176.000 -0.828 0.000 0.964 27 Q CA 1.136 56.616 55.803 -0.537 0.000 0.838 27 Q CB -0.200 28.026 28.738 -0.852 0.000 0.906 27 Q HN 0.513 nan 8.270 nan 0.000 0.444 28 R N -0.108 119.802 120.500 -0.983 0.000 2.083 28 R HA -0.206 4.134 4.340 0.000 0.000 0.237 28 R C 1.830 177.846 176.300 -0.472 0.000 1.137 28 R CA 1.522 57.242 56.100 -0.632 0.000 0.951 28 R CB -0.214 29.862 30.300 -0.374 0.000 0.851 28 R HN 0.227 nan 8.270 nan 0.000 0.434 29 Y N -0.236 119.855 120.300 -0.350 0.000 2.224 29 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 29 Y C 2.424 178.294 175.900 -0.049 0.000 1.146 29 Y CA 1.706 59.559 58.100 -0.411 0.000 1.182 29 Y CB -0.752 36.951 38.460 -1.261 0.000 0.983 29 Y HN 0.289 nan 8.280 nan 0.000 0.524 30 G N -0.917 107.989 108.800 0.176 0.000 2.432 30 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 30 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 30 G C 1.865 176.964 174.900 0.331 0.000 1.135 30 G CA 0.891 46.259 45.100 0.446 0.000 0.767 30 G HN 0.475 nan 8.290 nan 0.000 0.550 31 A N 0.591 123.494 122.820 0.139 0.000 1.872 31 A HA 0.191 4.511 4.320 0.000 0.000 0.214 31 A C 2.395 180.055 177.584 0.127 0.000 1.187 31 A CA 0.990 53.104 52.037 0.128 0.000 0.614 31 A CB -0.383 18.704 19.000 0.144 0.000 0.826 31 A HN 0.321 nan 8.150 nan 0.000 0.442 32 L N -0.510 120.786 121.223 0.122 0.000 2.042 32 L HA -0.176 4.164 4.340 0.000 0.000 0.210 32 L C 2.579 179.543 176.870 0.156 0.000 1.076 32 L CA 1.123 56.075 54.840 0.187 0.000 0.749 32 L CB -0.447 41.769 42.059 0.262 0.000 0.893 32 L HN 0.442 nan 8.230 nan 0.000 0.432 33 L N -0.323 120.967 121.223 0.112 0.000 2.083 33 L HA -0.207 4.133 4.340 0.000 0.000 0.209 33 L C 2.694 179.568 176.870 0.006 0.000 1.083 33 L CA 1.479 56.155 54.840 -0.274 0.000 0.752 33 L CB -0.330 41.703 42.059 -0.043 0.000 0.899 33 L HN 0.285 nan 8.230 nan 0.000 0.433 34 A N -0.863 122.051 122.820 0.157 0.000 1.930 34 A HA -0.139 4.181 4.320 0.000 0.000 0.217 34 A C 2.137 179.691 177.584 -0.050 0.000 1.175 34 A CA 1.618 53.640 52.037 -0.025 0.000 0.627 34 A CB -0.640 18.269 19.000 -0.152 0.000 0.815 34 A HN 0.312 nan 8.150 nan 0.000 0.443 35 V N 0.003 119.908 119.914 -0.014 0.000 2.548 35 V HA -0.164 3.957 4.120 0.000 0.000 0.249 35 V C 2.497 178.574 176.094 -0.030 0.000 1.055 35 V CA 2.109 64.396 62.300 -0.022 0.000 1.065 35 V CB -0.488 31.331 31.823 -0.006 0.000 0.681 35 V HN 0.697 nan 8.190 nan 0.000 0.462 36 E N 1.158 121.328 120.200 -0.049 0.000 2.005 36 E HA -0.266 4.084 4.350 0.000 0.000 0.198 36 E C 2.235 178.803 176.600 -0.054 0.000 1.010 36 E CA 2.042 58.402 56.400 -0.065 0.000 0.825 36 E CB -0.474 29.074 29.700 -0.254 0.000 0.769 36 E HN 0.666 nan 8.360 nan 0.000 0.456 37 Q N -0.106 119.657 119.800 -0.062 0.000 2.112 37 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 37 Q C 2.532 178.516 176.000 -0.027 0.000 0.987 37 Q CA 1.652 57.438 55.803 -0.028 0.000 0.858 37 Q CB -0.334 28.408 28.738 0.006 0.000 0.905 37 Q HN 0.329 nan 8.270 nan 0.000 0.420 38 L N 0.645 121.845 121.223 -0.038 0.000 2.131 38 L HA -0.183 4.158 4.340 0.000 0.000 0.210 38 L C 1.956 178.807 176.870 -0.032 0.000 1.092 38 L CA 0.683 55.502 54.840 -0.035 0.000 0.759 38 L CB -0.347 41.690 42.059 -0.037 0.000 0.903 38 L HN 0.247 nan 8.230 nan 0.000 0.435 39 N N -0.166 118.513 118.700 -0.035 0.000 2.173 39 N HA -0.047 4.694 4.740 0.000 0.000 0.184 39 N C 0.888 176.384 175.510 -0.024 0.000 1.025 39 N CA 0.864 53.893 53.050 -0.036 0.000 0.852 39 N CB 0.029 38.495 38.487 -0.036 0.000 0.998 39 N HN 0.043 nan 8.380 nan 0.000 0.427 40 R N 1.804 122.294 120.500 -0.016 0.000 4.792 40 R HA 0.131 4.471 4.340 0.000 0.000 0.205 40 R C -0.154 176.141 176.300 -0.008 0.000 1.875 40 R CA 0.246 56.341 56.100 -0.008 0.000 1.588 40 R CB -0.454 29.845 30.300 -0.002 0.000 1.401 40 R HN 0.401 nan 8.270 nan 0.000 0.834 41 E N -1.121 119.072 120.200 -0.012 0.000 2.597 41 E HA 0.079 4.429 4.350 0.000 0.000 0.150 41 E C 0.338 176.930 176.600 -0.012 0.000 0.871 41 E CA 0.398 56.792 56.400 -0.010 0.000 1.364 41 E CB 0.870 30.563 29.700 -0.011 0.000 1.061 41 E HN 0.578 nan 8.360 nan 0.000 0.514 42 G N 0.458 109.249 108.800 -0.016 0.000 2.176 42 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 42 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 42 G C 0.798 175.682 174.900 -0.026 0.000 0.986 42 G CA 0.366 45.455 45.100 -0.018 0.000 0.643 42 G HN 0.902 nan 8.290 nan 0.000 0.522 43 G N -1.726 107.056 108.800 -0.031 0.000 2.527 43 G HA2 0.097 4.057 3.960 0.000 0.000 0.262 43 G HA3 0.097 4.057 3.960 0.000 0.000 0.262 43 G C 0.031 174.914 174.900 -0.029 0.000 1.153 43 G CA 0.709 45.782 45.100 -0.045 0.000 0.954 43 G HN 1.719 nan 8.290 nan 0.000 0.552 44 V N 0.911 120.806 119.914 -0.031 0.000 2.610 44 V HA 0.611 4.731 4.120 0.000 0.000 0.288 44 V C 0.886 176.982 176.094 0.005 0.000 1.055 44 V CA 1.072 63.381 62.300 0.015 0.000 0.902 44 V CB 0.543 32.421 31.823 0.092 0.000 1.030 44 V HN 2.919 nan 8.190 nan 0.000 0.448 45 G N 3.461 112.265 108.800 0.006 0.000 2.137 45 G HA2 0.067 4.027 3.960 0.000 0.000 0.237 45 G HA3 0.067 4.027 3.960 0.000 0.000 0.237 45 G C 1.261 176.151 174.900 -0.016 0.000 1.002 45 G CA 0.754 45.856 45.100 0.002 0.000 0.702 45 G HN 2.357 nan 8.290 nan 0.000 0.515 46 G N -1.363 107.424 108.800 -0.022 0.000 2.228 46 G HA2 -0.342 3.618 3.960 0.000 0.000 0.270 46 G HA3 -0.342 3.618 3.960 0.000 0.000 0.270 46 G C 0.546 175.421 174.900 -0.041 0.000 0.976 46 G CA 1.236 46.320 45.100 -0.027 0.000 0.636 46 G HN 1.002 nan 8.290 nan 0.000 0.542 47 R N 1.084 121.549 120.500 -0.057 0.000 2.407 47 R HA 0.423 4.763 4.340 0.000 0.000 0.303 47 R C -2.405 173.823 176.300 -0.120 0.000 0.981 47 R CA -1.661 54.387 56.100 -0.087 0.000 0.905 47 R CB 1.831 32.070 30.300 -0.102 0.000 1.099 47 R HN 0.199 nan 8.270 nan 0.000 0.459 48 P HA 0.165 nan 4.420 nan 0.000 0.279 48 P C -0.354 176.814 177.300 -0.221 0.000 1.239 48 P CA -0.128 62.889 63.100 -0.138 0.000 0.789 48 P CB 0.822 32.460 31.700 -0.104 0.000 0.933 49 I N 2.936 123.367 120.570 -0.231 0.000 2.352 49 I HA 0.162 4.332 4.170 0.000 0.000 0.290 49 I C 1.104 177.075 176.117 -0.244 0.000 1.036 49 I CA -0.250 60.846 61.300 -0.340 0.000 1.336 49 I CB 0.351 38.182 38.000 -0.282 0.000 1.407 49 I HN 0.395 nan 8.210 nan 0.000 0.497 50 E N 4.414 124.448 120.200 -0.277 0.000 2.183 50 E HA 0.592 4.942 4.350 0.000 0.000 0.271 50 E C -0.697 175.788 176.600 -0.193 0.000 0.919 50 E CA -0.912 55.372 56.400 -0.193 0.000 0.781 50 E CB 1.644 31.241 29.700 -0.172 0.000 1.140 50 E HN 0.579 nan 8.360 nan 0.000 0.402 51 T N 0.747 115.219 114.554 -0.138 0.000 2.940 51 T HA 0.620 4.971 4.350 0.000 0.000 0.288 51 T C -0.476 174.128 174.700 -0.159 0.000 1.033 51 T CA -0.936 61.082 62.100 -0.137 0.000 1.033 51 T CB 1.022 69.847 68.868 -0.072 0.000 1.079 51 T HN 0.269 nan 8.240 nan 0.000 0.496 52 L N 1.204 122.288 121.223 -0.232 0.000 2.354 52 L HA 0.778 5.118 4.340 0.000 0.000 0.269 52 L C -0.283 176.511 176.870 -0.126 0.000 1.005 52 L CA -0.331 54.328 54.840 -0.301 0.000 0.819 52 L CB 2.290 43.876 42.059 -0.789 0.000 1.311 52 L HN 0.993 nan 8.230 nan 0.000 0.423 53 S N 1.867 117.621 115.700 0.090 0.000 2.546 53 S HA 0.770 5.241 4.470 0.000 0.000 0.274 53 S C -1.278 173.492 174.600 0.284 0.000 1.121 53 S CA -0.700 57.633 58.200 0.221 0.000 0.887 53 S CB 2.475 65.722 63.200 0.078 0.000 1.094 53 S HN 0.520 nan 8.310 nan 0.000 0.474 54 Q N 0.882 120.782 119.800 0.167 0.000 2.353 54 Q HA 0.318 4.658 4.340 0.000 0.000 0.275 54 Q C -2.265 173.657 176.000 -0.130 0.000 1.029 54 Q CA -0.625 55.162 55.803 -0.027 0.000 0.848 54 Q CB 2.109 30.720 28.738 -0.211 0.000 1.390 54 Q HN 0.606 nan 8.270 nan 0.000 0.401 55 D N 3.314 123.638 120.400 -0.127 0.000 2.347 55 D HA 0.269 4.910 4.640 0.000 0.000 0.235 55 D C -1.989 174.173 176.300 -0.230 0.000 1.149 55 D CA -1.917 51.997 54.000 -0.143 0.000 0.850 55 D CB 1.505 42.259 40.800 -0.078 0.000 1.061 55 D HN 0.261 nan 8.370 nan 0.000 0.487 56 P HA 0.237 nan 4.420 nan 0.000 0.261 56 P C 0.637 177.791 177.300 -0.243 0.000 1.268 56 P CA -0.041 62.777 63.100 -0.470 0.000 0.833 56 P CB 0.515 31.519 31.700 -1.160 0.000 1.231 57 G N 0.390 109.106 108.800 -0.140 0.000 2.258 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.274 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.274 57 G C 0.908 175.859 174.900 0.084 0.000 1.021 57 G CA 0.369 45.460 45.100 -0.015 0.000 0.798 57 G HN 0.647 nan 8.290 nan 0.000 0.507 58 G N -1.106 107.799 108.800 0.175 0.000 2.198 58 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 58 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 58 G C -0.007 175.025 174.900 0.221 0.000 1.025 58 G CA 0.865 46.145 45.100 0.299 0.000 0.769 58 G HN 1.198 nan 8.290 nan 0.000 0.507 59 D N -0.142 120.395 120.400 0.229 0.000 2.344 59 D HA 0.404 5.044 4.640 0.000 0.000 0.239 59 D C -0.498 175.903 176.300 0.169 0.000 1.064 59 D CA -1.888 52.187 54.000 0.125 0.000 0.829 59 D CB 1.948 42.786 40.800 0.064 0.000 1.129 59 D HN 0.078 nan 8.370 nan 0.000 0.506 60 P HA -0.122 nan 4.420 nan 0.000 0.219 60 P C 0.500 177.821 177.300 0.035 0.000 1.146 60 P CA 0.881 63.945 63.100 -0.061 0.000 0.808 60 P CB 0.667 32.294 31.700 -0.123 0.000 0.779 61 D N -0.440 119.981 120.400 0.034 0.000 2.234 61 D HA -0.031 4.609 4.640 0.000 0.000 0.205 61 D C 2.146 178.444 176.300 -0.004 0.000 0.962 61 D CA 0.688 54.696 54.000 0.013 0.000 0.855 61 D CB -0.197 40.606 40.800 0.006 0.000 0.951 61 D HN 0.268 nan 8.370 nan 0.000 0.500 62 R N -0.439 120.059 120.500 -0.004 0.000 2.161 62 R HA -0.003 4.338 4.340 0.000 0.000 0.213 62 R C 1.917 178.135 176.300 -0.136 0.000 1.055 62 R CA 0.301 56.351 56.100 -0.084 0.000 0.996 62 R CB -0.192 30.037 30.300 -0.118 0.000 0.901 62 R HN 0.274 nan 8.270 nan 0.000 0.456 63 Y N 1.066 121.281 120.300 -0.142 0.000 2.200 63 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 63 Y C 2.752 178.550 175.900 -0.170 0.000 1.137 63 Y CA 1.256 59.254 58.100 -0.171 0.000 1.163 63 Y CB -0.138 38.224 38.460 -0.163 0.000 0.988 63 Y HN -0.091 nan 8.280 nan 0.000 0.518 64 R N 0.499 121.018 120.500 0.031 0.000 2.073 64 R HA -0.169 4.171 4.340 0.000 0.000 0.234 64 R C 2.201 178.461 176.300 -0.065 0.000 1.134 64 R CA 1.239 57.324 56.100 -0.025 0.000 0.952 64 R CB -0.748 29.541 30.300 -0.019 0.000 0.850 64 R HN 0.383 nan 8.270 nan 0.000 0.433 65 L N 0.342 121.517 121.223 -0.079 0.000 2.017 65 L HA -0.263 4.077 4.340 0.000 0.000 0.208 65 L C 2.594 179.364 176.870 -0.166 0.000 1.073 65 L CA 1.748 56.528 54.840 -0.101 0.000 0.745 65 L CB -0.476 41.525 42.059 -0.096 0.000 0.894 65 L HN 0.406 nan 8.230 nan 0.000 0.432 66 C N -0.649 118.495 119.300 -0.259 0.000 2.432 66 C HA -0.144 4.316 4.460 0.000 0.000 0.277 66 C C 3.037 177.716 174.990 -0.517 0.000 1.249 66 C CA 0.664 59.397 59.018 -0.475 0.000 1.725 66 C CB -1.104 26.266 27.740 -0.617 0.000 2.028 66 C HN 0.673 nan 8.230 nan 0.000 0.477 67 A N 0.628 123.266 122.820 -0.304 0.000 1.883 67 A HA -0.234 4.086 4.320 0.000 0.000 0.217 67 A C 2.065 179.615 177.584 -0.056 0.000 1.186 67 A CA 1.858 53.811 52.037 -0.141 0.000 0.624 67 A CB -0.656 18.302 19.000 -0.069 0.000 0.822 67 A HN 0.711 nan 8.150 nan 0.000 0.444 68 E N -0.702 119.457 120.200 -0.068 0.000 2.118 68 E HA -0.251 4.099 4.350 0.000 0.000 0.195 68 E C 1.763 178.361 176.600 -0.004 0.000 0.992 68 E CA 1.480 57.862 56.400 -0.029 0.000 0.804 68 E CB -0.209 29.468 29.700 -0.037 0.000 0.741 68 E HN 0.813 nan 8.360 nan 0.000 0.458 69 D N -0.137 120.244 120.400 -0.032 0.000 2.123 69 D HA -0.150 4.490 4.640 0.000 0.000 0.200 69 D C 1.731 178.142 176.300 0.185 0.000 0.976 69 D CA 0.776 54.793 54.000 0.028 0.000 0.831 69 D CB -0.065 40.715 40.800 -0.034 0.000 0.974 69 D HN -0.029 nan 8.370 nan 0.000 0.469 70 F N 0.672 120.602 119.950 -0.033 0.000 2.102 70 F HA -0.013 4.514 4.527 0.000 0.000 0.298 70 F C 2.347 178.139 175.800 -0.014 0.000 1.105 70 F CA 0.629 58.613 58.000 -0.026 0.000 1.239 70 F CB -0.869 38.111 39.000 -0.033 0.000 0.991 70 F HN 0.091 nan 8.300 nan 0.000 0.474 71 I N -0.645 120.046 120.570 0.201 0.000 2.141 71 I HA -0.245 3.925 4.170 0.000 0.000 0.236 71 I C 2.469 178.624 176.117 0.063 0.000 1.071 71 I CA 1.035 62.393 61.300 0.097 0.000 1.345 71 I CB -0.298 37.736 38.000 0.056 0.000 1.066 71 I HN -0.125 nan 8.210 nan 0.000 0.406 72 R N 0.911 121.441 120.500 0.050 0.000 2.189 72 R HA -0.076 4.264 4.340 0.000 0.000 0.223 72 R C 1.628 177.950 176.300 0.035 0.000 1.092 72 R CA 1.148 57.267 56.100 0.032 0.000 0.989 72 R CB -0.248 30.063 30.300 0.018 0.000 0.876 72 R HN 0.428 nan 8.270 nan 0.000 0.457 73 N N -1.155 117.576 118.700 0.052 0.000 2.516 73 N HA 0.048 4.788 4.740 0.000 0.000 0.197 73 N C 0.769 176.302 175.510 0.038 0.000 1.064 73 N CA 0.359 53.434 53.050 0.042 0.000 0.866 73 N CB 0.291 38.805 38.487 0.045 0.000 1.255 73 N HN -0.013 nan 8.380 nan 0.000 0.447 74 R N 0.965 121.497 120.500 0.052 0.000 2.334 74 R HA 0.237 4.577 4.340 0.000 0.000 0.220 74 R C 0.504 176.803 176.300 -0.002 0.000 0.917 74 R CA 0.093 56.199 56.100 0.010 0.000 1.073 74 R CB -0.550 29.738 30.300 -0.021 0.000 1.056 74 R HN 0.229 nan 8.270 nan 0.000 0.506 75 G N 1.594 110.409 108.800 0.024 0.000 2.341 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 75 G C 0.137 175.065 174.900 0.047 0.000 1.021 75 G CA 0.405 45.524 45.100 0.032 0.000 0.905 75 G HN 0.169 nan 8.290 nan 0.000 0.508 76 V N 0.345 120.285 119.914 0.044 0.000 2.530 76 V HA 0.443 4.563 4.120 0.000 0.000 0.282 76 V C 1.315 177.472 176.094 0.105 0.000 1.048 76 V CA -0.272 62.067 62.300 0.065 0.000 0.997 76 V CB 1.534 33.356 31.823 -0.001 0.000 0.987 76 V HN 0.372 nan 8.190 nan 0.000 0.477 77 R N 2.626 123.241 120.500 0.191 0.000 2.446 77 R HA 0.301 4.641 4.340 0.000 0.000 0.254 77 R C -0.697 175.507 176.300 -0.160 0.000 0.918 77 R CA 0.225 56.330 56.100 0.009 0.000 1.069 77 R CB 0.532 30.808 30.300 -0.039 0.000 1.194 77 R HN 0.556 nan 8.270 nan 0.000 0.534 78 F N 0.707 120.716 119.950 0.098 0.000 2.493 78 F HA 0.501 5.028 4.527 0.000 0.000 0.329 78 F C -0.330 175.503 175.800 0.056 0.000 1.126 78 F CA -0.995 57.051 58.000 0.076 0.000 0.937 78 F CB 1.488 40.596 39.000 0.180 0.000 1.146 78 F HN -0.344 nan 8.300 nan 0.000 0.442 79 L N 3.304 124.620 121.223 0.154 0.000 2.409 79 L HA 0.786 5.126 4.340 0.000 0.000 0.262 79 L C -0.942 175.944 176.870 0.027 0.000 0.992 79 L CA -0.806 54.083 54.840 0.083 0.000 0.817 79 L CB 2.242 44.330 42.059 0.048 0.000 1.350 79 L HN 0.263 nan 8.230 nan 0.000 0.411 80 V N 0.738 120.648 119.914 -0.007 0.000 2.540 80 V HA 1.028 5.148 4.120 0.000 0.000 0.302 80 V C 0.213 176.104 176.094 -0.339 0.000 1.035 80 V CA -0.088 62.197 62.300 -0.024 0.000 0.873 80 V CB 1.257 33.162 31.823 0.137 0.000 0.992 80 V HN 0.984 nan 8.190 nan 0.000 0.428 81 G N 2.009 110.568 108.800 -0.402 0.000 2.320 81 G HA2 0.464 4.424 3.960 0.000 0.000 0.297 81 G HA3 0.464 4.424 3.960 0.000 0.000 0.297 81 G C -0.953 173.834 174.900 -0.188 0.000 1.344 81 G CA 0.131 44.672 45.100 -0.931 0.000 0.851 81 G HN 1.235 nan 8.290 nan 0.000 0.567 82 C N -1.857 117.409 119.300 -0.056 0.000 0.168 82 C HA -0.047 4.413 4.460 0.000 0.000 0.017 82 C C 0.523 175.752 174.990 0.399 0.000 0.171 82 C CA 0.664 59.760 59.018 0.129 0.000 0.499 82 C CB -1.596 26.134 27.740 -0.016 0.000 3.212 82 C HN 1.714 nan 8.230 nan 0.000 1.118 83 Y N 1.431 121.825 120.300 0.156 0.000 3.105 83 Y HA 0.498 5.048 4.550 0.000 0.000 0.216 83 Y C 1.224 177.207 175.900 0.138 0.000 0.943 83 Y CA 0.091 58.267 58.100 0.128 0.000 1.535 83 Y CB -0.138 38.368 38.460 0.078 0.000 1.475 83 Y HN 0.666 nan 8.280 nan 0.000 0.435 84 M N 1.683 121.435 119.600 0.253 0.000 2.252 84 M HA 0.008 4.488 4.480 0.000 0.000 0.348 84 M C 1.427 177.864 176.300 0.228 0.000 1.334 84 M CA 0.356 55.791 55.300 0.225 0.000 1.071 84 M CB 1.021 33.681 32.600 0.099 0.000 1.763 84 M HN 0.326 nan 8.290 nan 0.000 0.452 85 S N 1.356 117.312 115.700 0.427 0.000 2.380 85 S HA -0.225 4.246 4.470 0.000 0.000 0.229 85 S C 1.555 176.291 174.600 0.227 0.000 1.043 85 S CA 2.155 60.530 58.200 0.291 0.000 1.038 85 S CB -0.742 62.684 63.200 0.376 0.000 0.872 85 S HN 0.870 nan 8.310 nan 0.000 0.456 86 H N 0.321 119.465 119.070 0.122 0.000 2.423 86 H HA -0.009 4.548 4.556 0.000 0.000 0.297 86 H C 2.378 177.648 175.328 -0.097 0.000 1.075 86 H CA 1.407 57.474 56.048 0.032 0.000 1.342 86 H CB -0.757 29.046 29.762 0.067 0.000 1.395 86 H HN 0.488 nan 8.280 nan 0.000 0.530 87 T N -0.777 113.505 114.554 -0.452 0.000 2.857 87 T HA -0.164 4.187 4.350 0.000 0.000 0.266 87 T C 2.115 176.556 174.700 -0.431 0.000 1.048 87 T CA 0.943 62.666 62.100 -0.629 0.000 1.139 87 T CB -0.238 67.886 68.868 -1.241 0.000 0.874 87 T HN 0.413 nan 8.240 nan 0.000 0.455 88 R N 1.382 121.665 120.500 -0.361 0.000 2.081 88 R HA -0.048 4.293 4.340 0.000 0.000 0.235 88 R C 2.437 178.584 176.300 -0.255 0.000 1.131 88 R CA 1.344 57.211 56.100 -0.389 0.000 0.960 88 R CB -0.177 29.714 30.300 -0.681 0.000 0.856 88 R HN 0.379 nan 8.270 nan 0.000 0.436 89 K N -0.128 120.181 120.400 -0.151 0.000 2.209 89 K HA -0.078 4.243 4.320 0.000 0.000 0.204 89 K C 1.998 178.563 176.600 -0.058 0.000 1.048 89 K CA 1.129 57.378 56.287 -0.064 0.000 0.940 89 K CB -0.031 32.478 32.500 0.015 0.000 0.729 89 K HN 0.248 nan 8.250 nan 0.000 0.451 90 A N 0.981 123.755 122.820 -0.077 0.000 1.929 90 A HA -0.073 4.248 4.320 0.000 0.000 0.216 90 A C 2.303 179.851 177.584 -0.060 0.000 1.176 90 A CA 1.070 53.072 52.037 -0.057 0.000 0.628 90 A CB -0.297 18.665 19.000 -0.062 0.000 0.816 90 A HN 0.058 nan 8.150 nan 0.000 0.444 91 V N -0.364 119.496 119.914 -0.090 0.000 2.649 91 V HA -0.200 3.920 4.120 0.000 0.000 0.248 91 V C 2.462 178.502 176.094 -0.090 0.000 1.054 91 V CA 1.680 63.931 62.300 -0.081 0.000 1.073 91 V CB -0.544 31.224 31.823 -0.093 0.000 0.699 91 V HN 0.694 nan 8.190 nan 0.000 0.463 92 M N 0.614 120.150 119.600 -0.108 0.000 2.089 92 M HA -0.197 4.283 4.480 0.000 0.000 0.257 92 M C -0.409 175.850 176.300 -0.068 0.000 1.071 92 M CA 2.580 57.819 55.300 -0.102 0.000 1.096 92 M CB -1.030 31.515 32.600 -0.092 0.000 1.330 92 M HN 0.256 nan 8.290 nan 0.000 0.403 93 P HA -0.106 nan 4.420 nan 0.000 0.217 93 P C 1.589 178.869 177.300 -0.034 0.000 1.150 93 P CA 1.210 64.292 63.100 -0.030 0.000 0.832 93 P CB -0.109 31.580 31.700 -0.020 0.000 0.787 94 V N 0.477 120.367 119.914 -0.040 0.000 2.237 94 V HA -0.221 3.899 4.120 0.000 0.000 0.245 94 V C 2.613 178.680 176.094 -0.045 0.000 1.046 94 V CA 2.329 64.607 62.300 -0.037 0.000 1.007 94 V CB -1.690 30.110 31.823 -0.037 0.000 0.638 94 V HN 0.054 nan 8.190 nan 0.000 0.445 95 V N -0.754 119.122 119.914 -0.063 0.000 2.407 95 V HA -0.259 3.862 4.120 0.000 0.000 0.248 95 V C 2.162 178.210 176.094 -0.077 0.000 1.055 95 V CA 2.305 64.557 62.300 -0.079 0.000 1.049 95 V CB -0.910 30.848 31.823 -0.109 0.000 0.662 95 V HN 0.645 nan 8.190 nan 0.000 0.455 96 E N 0.347 120.507 120.200 -0.067 0.000 2.077 96 E HA -0.168 4.182 4.350 0.000 0.000 0.193 96 E C 2.466 179.043 176.600 -0.038 0.000 0.989 96 E CA 1.465 57.833 56.400 -0.053 0.000 0.800 96 E CB -0.220 29.456 29.700 -0.039 0.000 0.746 96 E HN 0.623 nan 8.360 nan 0.000 0.452 97 R N 0.638 121.119 120.500 -0.031 0.000 2.070 97 R HA -0.062 4.279 4.340 0.000 0.000 0.233 97 R C 2.233 178.518 176.300 -0.026 0.000 1.137 97 R CA 1.232 57.318 56.100 -0.022 0.000 0.945 97 R CB -0.364 29.926 30.300 -0.018 0.000 0.845 97 R HN 0.074 nan 8.270 nan 0.000 0.430 98 A N 1.221 124.021 122.820 -0.033 0.000 2.239 98 A HA -0.071 4.249 4.320 0.000 0.000 0.209 98 A C -0.075 177.477 177.584 -0.053 0.000 1.171 98 A CA 0.605 52.621 52.037 -0.035 0.000 0.768 98 A CB -0.150 18.831 19.000 -0.031 0.000 0.790 98 A HN 0.355 nan 8.150 nan 0.000 0.478 99 D N -2.009 118.355 120.400 -0.061 0.000 2.983 99 D HA -0.196 4.444 4.640 0.000 0.000 0.225 99 D C 0.529 176.749 176.300 -0.134 0.000 1.174 99 D CA 1.182 55.134 54.000 -0.080 0.000 0.831 99 D CB -1.624 39.138 40.800 -0.063 0.000 1.104 99 D HN 0.731 nan 8.370 nan 0.000 0.421 100 A N -0.314 122.420 122.820 -0.144 0.000 2.240 100 A HA 0.744 5.064 4.320 0.000 0.000 0.292 100 A C 0.215 177.642 177.584 -0.262 0.000 1.121 100 A CA -0.351 51.553 52.037 -0.221 0.000 0.851 100 A CB 0.938 19.851 19.000 -0.146 0.000 1.167 100 A HN 0.208 nan 8.150 nan 0.000 0.503 101 L N -0.000 121.017 121.223 -0.343 0.000 2.386 101 L HA 0.595 4.936 4.340 0.000 0.000 0.271 101 L C -1.489 175.272 176.870 -0.182 0.000 0.993 101 L CA -0.781 53.889 54.840 -0.283 0.000 0.819 101 L CB 1.875 43.718 42.059 -0.362 0.000 1.294 101 L HN 0.718 nan 8.230 nan 0.000 0.414 102 L N 3.382 124.501 121.223 -0.174 0.000 2.385 102 L HA 0.571 4.912 4.340 0.000 0.000 0.273 102 L C -1.164 175.602 176.870 -0.174 0.000 0.990 102 L CA -0.016 54.734 54.840 -0.149 0.000 0.821 102 L CB 1.742 43.696 42.059 -0.175 0.000 1.279 102 L HN 0.585 nan 8.230 nan 0.000 0.412 103 C N 4.252 123.480 119.300 -0.121 0.000 2.273 103 C HA 0.407 4.867 4.460 0.000 0.000 0.328 103 C C -0.686 174.249 174.990 -0.092 0.000 1.275 103 C CA -0.500 58.433 59.018 -0.142 0.000 1.704 103 C CB -0.020 27.640 27.740 -0.134 0.000 2.326 103 C HN 0.683 nan 8.230 nan 0.000 0.517 104 Y N 6.888 127.002 120.300 -0.310 0.000 2.491 104 Y HA 0.379 4.930 4.550 0.000 0.000 0.334 104 Y C -2.041 173.760 175.900 -0.164 0.000 0.969 104 Y CA -2.820 55.121 58.100 -0.265 0.000 1.241 104 Y CB 1.072 39.266 38.460 -0.443 0.000 1.105 104 Y HN 0.541 nan 8.280 nan 0.000 0.503 105 P HA 0.181 nan 4.420 nan 0.000 0.220 105 P C -1.040 176.093 177.300 -0.278 0.000 1.793 105 P CA 0.180 63.155 63.100 -0.209 0.000 0.917 105 P CB 0.009 31.695 31.700 -0.024 0.000 1.755 106 T N 1.050 115.139 114.554 -0.775 0.000 2.894 106 T HA 0.418 4.768 4.350 0.000 0.000 0.309 106 T C -3.099 171.060 174.700 -0.901 0.000 1.208 106 T CA -1.878 59.603 62.100 -1.032 0.000 1.016 106 T CB 2.313 70.415 68.868 -1.277 0.000 1.192 106 T HN -0.021 nan 8.240 nan 0.000 0.491 107 P HA 0.385 nan 4.420 nan 0.000 0.275 107 P C -1.519 175.687 177.300 -0.156 0.000 1.228 107 P CA -0.184 62.667 63.100 -0.414 0.000 0.786 107 P CB 0.463 31.854 31.700 -0.516 0.000 0.927 108 Y N -0.140 120.141 120.300 -0.032 0.000 2.725 108 Y HA 0.280 4.830 4.550 0.000 0.000 0.333 108 Y C 1.114 177.177 175.900 0.273 0.000 1.242 108 Y CA -1.245 56.937 58.100 0.136 0.000 1.059 108 Y CB 0.034 38.673 38.460 0.299 0.000 1.306 108 Y HN 0.354 nan 8.280 nan 0.000 0.454 109 E N 1.733 121.861 120.200 -0.120 0.000 2.333 109 E HA 0.237 4.588 4.350 0.000 0.000 0.198 109 E C 0.929 177.322 176.600 -0.346 0.000 1.007 109 E CA 1.368 57.670 56.400 -0.163 0.000 0.845 109 E CB -0.674 29.042 29.700 0.027 0.000 0.766 109 E HN 1.543 nan 8.360 nan 0.000 0.507 110 G N 0.943 109.141 108.800 -1.003 0.000 2.615 110 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 110 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 110 G C -0.032 174.825 174.900 -0.071 0.000 1.339 110 G CA -0.224 44.516 45.100 -0.599 0.000 0.884 110 G HN 0.298 nan 8.290 nan 0.000 0.559 111 F N -0.195 119.751 119.950 -0.007 0.000 3.067 111 F HA -0.112 4.415 4.527 0.000 0.000 0.279 111 F C 0.560 176.466 175.800 0.176 0.000 0.945 111 F CA 2.064 60.134 58.000 0.118 0.000 0.948 111 F CB -0.985 38.066 39.000 0.086 0.000 0.898 111 F HN 0.890 nan 8.300 nan 0.000 0.746 112 E N -0.363 120.030 120.200 0.321 0.000 2.343 112 E HA 0.560 4.910 4.350 0.000 0.000 0.278 112 E C -1.698 175.084 176.600 0.303 0.000 0.910 112 E CA -0.945 55.651 56.400 0.328 0.000 0.757 112 E CB 2.127 32.060 29.700 0.390 0.000 1.218 112 E HN 0.135 nan 8.360 nan 0.000 0.435 113 Y N 1.780 122.198 120.300 0.197 0.000 2.504 113 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 113 Y C -1.534 174.505 175.900 0.232 0.000 1.023 113 Y CA -0.383 57.849 58.100 0.220 0.000 1.020 113 Y CB 2.191 40.739 38.460 0.148 0.000 1.282 113 Y HN 0.384 nan 8.280 nan 0.000 0.454 114 S N 5.945 121.272 115.700 -0.622 0.000 2.543 114 S HA 0.442 4.912 4.470 0.000 0.000 0.271 114 S C -2.729 171.435 174.600 -0.726 0.000 1.148 114 S CA -1.376 56.542 58.200 -0.470 0.000 0.914 114 S CB 1.906 65.011 63.200 -0.159 0.000 1.096 114 S HN 0.493 nan 8.310 nan 0.000 0.471 115 P HA 0.147 nan 4.420 nan 0.000 0.229 115 P C 0.038 177.274 177.300 -0.106 0.000 1.160 115 P CA 0.712 63.715 63.100 -0.161 0.000 0.777 115 P CB -0.092 31.631 31.700 0.038 0.000 0.814 116 N N -0.908 117.700 118.700 -0.154 0.000 2.238 116 N HA 0.211 4.951 4.740 0.000 0.000 0.222 116 N C -0.149 175.232 175.510 -0.215 0.000 1.133 116 N CA 0.089 53.044 53.050 -0.157 0.000 0.854 116 N CB 0.277 38.679 38.487 -0.141 0.000 1.041 116 N HN 0.128 nan 8.380 nan 0.000 0.510 117 I N 0.643 121.049 120.570 -0.274 0.000 2.499 117 I HA 0.298 4.468 4.170 0.000 0.000 0.288 117 I C -0.911 174.926 176.117 -0.466 0.000 1.048 117 I CA -1.063 59.971 61.300 -0.444 0.000 1.062 117 I CB 2.433 40.008 38.000 -0.709 0.000 1.238 117 I HN -0.284 nan 8.210 nan 0.000 0.426 118 V N 6.526 126.212 119.914 -0.379 0.000 2.333 118 V HA 0.265 4.386 4.120 0.000 0.000 0.274 118 V C -0.808 175.114 176.094 -0.286 0.000 1.028 118 V CA -0.571 61.610 62.300 -0.198 0.000 0.851 118 V CB 0.597 32.362 31.823 -0.097 0.000 1.000 118 V HN 0.387 nan 8.190 nan 0.000 0.456 119 Y N 2.863 123.070 120.300 -0.154 0.000 2.452 119 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 119 Y C 1.351 177.234 175.900 -0.028 0.000 0.985 119 Y CA -0.489 57.496 58.100 -0.190 0.000 1.214 119 Y CB 1.120 39.237 38.460 -0.571 0.000 1.136 119 Y HN 0.667 nan 8.280 nan 0.000 0.523 120 G N 1.769 110.592 108.800 0.038 0.000 3.126 120 G HA2 0.333 4.294 3.960 0.000 0.000 0.224 120 G HA3 0.333 4.294 3.960 0.000 0.000 0.224 120 G C 0.518 175.557 174.900 0.232 0.000 1.142 120 G CA 0.198 45.367 45.100 0.115 0.000 0.759 120 G HN 0.843 nan 8.290 nan 0.000 0.550 121 G N 0.100 108.978 108.800 0.130 0.000 2.537 121 G HA2 0.651 4.611 3.960 0.000 0.000 0.323 121 G HA3 0.651 4.611 3.960 0.000 0.000 0.323 121 G C -2.885 172.179 174.900 0.274 0.000 1.207 121 G CA -1.525 43.683 45.100 0.180 0.000 0.976 121 G HN -0.058 nan 8.290 nan 0.000 0.487 122 P HA 0.313 nan 4.420 nan 0.000 0.271 122 P C 0.005 177.483 177.300 0.296 0.000 1.220 122 P CA 0.087 63.364 63.100 0.293 0.000 0.768 122 P CB 1.303 33.166 31.700 0.272 0.000 0.848 123 A N 5.950 128.942 122.820 0.287 0.000 2.272 123 A HA 0.394 4.714 4.320 0.000 0.000 0.275 123 A C -1.282 176.336 177.584 0.058 0.000 1.096 123 A CA -1.523 50.598 52.037 0.140 0.000 0.822 123 A CB -0.949 18.105 19.000 0.089 0.000 1.088 123 A HN 0.311 nan 8.150 nan 0.000 0.495 124 P HA -0.224 nan 4.420 nan 0.000 0.217 124 P C 1.165 178.480 177.300 0.024 0.000 1.151 124 P CA 1.778 64.874 63.100 -0.007 0.000 0.849 124 P CB -0.133 31.530 31.700 -0.062 0.000 0.787 125 N N -0.564 118.151 118.700 0.024 0.000 2.520 125 N HA -0.172 4.568 4.740 0.000 0.000 0.185 125 N C 1.270 176.862 175.510 0.137 0.000 1.068 125 N CA 1.030 54.134 53.050 0.090 0.000 0.911 125 N CB -0.295 38.235 38.487 0.072 0.000 0.961 125 N HN 0.327 nan 8.380 nan 0.000 0.446 126 Q N -0.583 119.283 119.800 0.110 0.000 2.350 126 Q HA 0.079 4.419 4.340 0.000 0.000 0.225 126 Q C 0.631 176.680 176.000 0.082 0.000 0.878 126 Q CA 0.455 56.326 55.803 0.113 0.000 0.935 126 Q CB 0.406 29.236 28.738 0.153 0.000 1.099 126 Q HN 0.534 nan 8.270 nan 0.000 0.527 127 N N -1.769 116.982 118.700 0.084 0.000 2.631 127 N HA 0.056 4.796 4.740 0.000 0.000 0.255 127 N C 1.442 176.976 175.510 0.039 0.000 1.037 127 N CA 0.460 53.567 53.050 0.094 0.000 0.919 127 N CB -0.374 38.226 38.487 0.188 0.000 1.708 127 N HN -0.192 nan 8.380 nan 0.000 0.530 128 S N 1.040 116.766 115.700 0.043 0.000 2.368 128 S HA 0.059 4.529 4.470 0.000 0.000 0.225 128 S C 2.062 176.642 174.600 -0.032 0.000 1.030 128 S CA 1.347 59.536 58.200 -0.018 0.000 0.999 128 S CB -0.594 62.586 63.200 -0.034 0.000 0.844 128 S HN 0.632 nan 8.310 nan 0.000 0.459 129 A N 2.279 125.106 122.820 0.012 0.000 1.865 129 A HA -0.034 4.286 4.320 0.000 0.000 0.217 129 A C -0.064 177.521 177.584 0.002 0.000 1.191 129 A CA 1.513 53.609 52.037 0.098 0.000 0.623 129 A CB -1.851 17.301 19.000 0.254 0.000 0.826 129 A HN 0.376 nan 8.150 nan 0.000 0.444 130 P HA -0.117 nan 4.420 nan 0.000 0.216 130 P C 1.677 178.740 177.300 -0.395 0.000 1.153 130 P CA 0.792 63.429 63.100 -0.773 0.000 0.848 130 P CB -0.068 31.061 31.700 -0.952 0.000 0.787 131 L N -0.107 120.982 121.223 -0.224 0.000 2.012 131 L HA -0.154 4.186 4.340 0.000 0.000 0.210 131 L C 2.245 179.106 176.870 -0.016 0.000 1.073 131 L CA 2.179 56.952 54.840 -0.112 0.000 0.748 131 L CB -1.555 40.471 42.059 -0.055 0.000 0.891 131 L HN -0.116 nan 8.230 nan 0.000 0.431 132 A N -0.516 122.294 122.820 -0.016 0.000 1.883 132 A HA -0.192 4.128 4.320 0.000 0.000 0.217 132 A C 2.447 180.016 177.584 -0.024 0.000 1.186 132 A CA 2.144 54.174 52.037 -0.011 0.000 0.624 132 A CB -1.280 17.726 19.000 0.009 0.000 0.822 132 A HN 0.597 nan 8.150 nan 0.000 0.444 133 A N -1.933 120.890 122.820 0.005 0.000 1.933 133 A HA -0.084 4.237 4.320 0.000 0.000 0.218 133 A C 2.147 179.680 177.584 -0.084 0.000 1.175 133 A CA 1.696 53.649 52.037 -0.140 0.000 0.628 133 A CB -0.682 18.280 19.000 -0.064 0.000 0.814 133 A HN 0.751 nan 8.150 nan 0.000 0.444 134 Y N 0.301 120.490 120.300 -0.185 0.000 2.286 134 Y HA 0.008 4.558 4.550 0.000 0.000 0.293 134 Y C 1.870 177.781 175.900 0.018 0.000 1.124 134 Y CA 1.305 59.316 58.100 -0.149 0.000 1.178 134 Y CB -0.227 38.067 38.460 -0.276 0.000 1.010 134 Y HN 0.196 nan 8.280 nan 0.000 0.536 135 L N -0.535 120.900 121.223 0.354 0.000 2.056 135 L HA -0.217 4.124 4.340 0.000 0.000 0.207 135 L C 2.355 179.392 176.870 0.278 0.000 1.078 135 L CA 1.462 56.566 54.840 0.439 0.000 0.749 135 L CB -0.553 41.712 42.059 0.342 0.000 0.901 135 L HN 0.227 nan 8.230 nan 0.000 0.433 136 I N -0.273 120.337 120.570 0.068 0.000 2.163 136 I HA -0.214 3.956 4.170 0.000 0.000 0.240 136 I C 1.392 177.486 176.117 -0.038 0.000 1.081 136 I CA 1.143 62.435 61.300 -0.013 0.000 1.353 136 I CB -0.190 37.716 38.000 -0.157 0.000 1.054 136 I HN 0.167 nan 8.210 nan 0.000 0.407 137 R N 0.709 121.152 120.500 -0.096 0.000 4.779 137 R HA 0.121 4.461 4.340 0.000 0.000 0.217 137 R C 0.184 176.366 176.300 -0.195 0.000 1.934 137 R CA 0.197 56.207 56.100 -0.150 0.000 1.623 137 R CB -0.235 29.963 30.300 -0.169 0.000 1.364 137 R HN 0.484 nan 8.270 nan 0.000 0.799 138 H N -2.369 116.521 119.070 -0.300 0.000 1.832 138 H HA -0.031 4.525 4.556 0.000 0.000 0.118 138 H C 0.110 175.055 175.328 -0.638 0.000 0.946 138 H CA 0.410 56.144 56.048 -0.523 0.000 0.439 138 H CB 0.383 29.656 29.762 -0.816 0.000 0.339 138 H HN 0.229 nan 8.280 nan 0.000 0.236 139 Y N 0.106 120.446 120.300 0.067 0.000 2.784 139 Y HA 0.485 5.035 4.550 0.000 0.000 0.267 139 Y C 1.413 177.336 175.900 0.039 0.000 1.117 139 Y CA 0.919 59.057 58.100 0.063 0.000 1.231 139 Y CB 1.649 40.169 38.460 0.099 0.000 1.441 139 Y HN 0.284 nan 8.280 nan 0.000 0.469 140 G N 0.235 109.153 108.800 0.196 0.000 2.341 140 G HA2 0.185 4.145 3.960 0.000 0.000 0.293 140 G HA3 0.185 4.145 3.960 0.000 0.000 0.293 140 G C -0.637 174.352 174.900 0.148 0.000 1.298 140 G CA -0.080 45.097 45.100 0.129 0.000 0.868 140 G HN 0.131 nan 8.290 nan 0.000 0.540 141 E N -1.153 119.127 120.200 0.134 0.000 2.511 141 E HA 0.240 4.590 4.350 0.000 0.000 0.209 141 E C 0.513 177.271 176.600 0.263 0.000 0.986 141 E CA -0.399 56.112 56.400 0.185 0.000 0.974 141 E CB 0.598 30.362 29.700 0.107 0.000 1.030 141 E HN 0.372 nan 8.360 nan 0.000 0.490 142 R N 1.410 122.006 120.500 0.160 0.000 2.221 142 R HA 0.496 4.837 4.340 0.000 0.000 0.327 142 R C -1.122 175.208 176.300 0.050 0.000 1.033 142 R CA -0.394 55.754 56.100 0.080 0.000 0.887 142 R CB 2.254 32.572 30.300 0.029 0.000 1.057 142 R HN -0.005 nan 8.270 nan 0.000 0.455 143 V N 3.893 123.755 119.914 -0.087 0.000 2.876 143 V HA 0.501 4.621 4.120 0.000 0.000 0.312 143 V C -1.198 174.727 176.094 -0.282 0.000 1.085 143 V CA -0.835 61.361 62.300 -0.174 0.000 0.945 143 V CB 2.511 34.095 31.823 -0.398 0.000 1.017 143 V HN 0.481 nan 8.190 nan 0.000 0.428 144 V N 6.398 126.219 119.914 -0.155 0.000 2.495 144 V HA 0.657 4.777 4.120 0.000 0.000 0.298 144 V C -1.234 174.875 176.094 0.024 0.000 1.031 144 V CA -0.437 61.758 62.300 -0.176 0.000 0.871 144 V CB 1.647 33.419 31.823 -0.083 0.000 0.988 144 V HN 0.698 nan 8.190 nan 0.000 0.432 145 F N 6.736 126.625 119.950 -0.101 0.000 2.404 145 F HA 0.671 5.198 4.527 0.000 0.000 0.339 145 F C 0.134 175.797 175.800 -0.229 0.000 1.105 145 F CA -1.304 56.629 58.000 -0.112 0.000 1.087 145 F CB 1.478 40.416 39.000 -0.104 0.000 1.143 145 F HN 0.431 nan 8.300 nan 0.000 0.491 146 I N 1.876 122.404 120.570 -0.069 0.000 2.512 146 I HA 0.776 4.946 4.170 0.000 0.000 0.287 146 I C -0.608 175.369 176.117 -0.233 0.000 1.069 146 I CA 0.147 61.337 61.300 -0.182 0.000 1.056 146 I CB 1.661 39.611 38.000 -0.084 0.000 1.229 146 I HN 0.558 nan 8.210 nan 0.000 0.429 147 G N 4.018 112.640 108.800 -0.298 0.000 2.642 147 G HA2 0.598 4.559 3.960 0.000 0.000 0.293 147 G HA3 0.598 4.559 3.960 0.000 0.000 0.293 147 G C -1.342 173.640 174.900 0.136 0.000 1.341 147 G CA -0.687 44.353 45.100 -0.099 0.000 0.916 147 G HN 0.565 nan 8.290 nan 0.000 0.474 148 S N -0.574 115.247 115.700 0.201 0.000 2.614 148 S HA 0.242 4.712 4.470 0.000 0.000 0.265 148 S C -0.123 174.672 174.600 0.326 0.000 1.303 148 S CA -0.201 58.162 58.200 0.272 0.000 1.000 148 S CB 1.351 64.764 63.200 0.355 0.000 0.935 148 S HN 0.595 nan 8.310 nan 0.000 0.551 149 D N 1.643 122.204 120.400 0.267 0.000 2.558 149 D HA 0.335 4.975 4.640 0.000 0.000 0.221 149 D C -0.741 175.634 176.300 0.126 0.000 1.143 149 D CA -0.103 53.978 54.000 0.135 0.000 1.010 149 D CB -0.708 40.153 40.800 0.102 0.000 1.068 149 D HN 0.482 nan 8.370 nan 0.000 0.511 150 Y N -0.561 119.651 120.300 -0.145 0.000 2.853 150 Y HA 0.324 4.874 4.550 0.000 0.000 0.326 150 Y C 0.629 176.424 175.900 -0.175 0.000 1.384 150 Y CA -1.165 56.802 58.100 -0.221 0.000 1.077 150 Y CB 0.104 38.315 38.460 -0.415 0.000 1.395 150 Y HN -0.092 nan 8.280 nan 0.000 0.451 151 I N 0.427 120.905 120.570 -0.153 0.000 2.264 151 I HA -0.232 3.938 4.170 0.000 0.000 0.248 151 I C 2.061 178.017 176.117 -0.268 0.000 1.111 151 I CA 1.885 63.083 61.300 -0.169 0.000 1.382 151 I CB -0.152 37.846 38.000 -0.003 0.000 1.060 151 I HN 0.804 nan 8.210 nan 0.000 0.418 152 Y N 2.447 122.375 120.300 -0.619 0.000 2.089 152 Y HA -0.148 4.403 4.550 0.000 0.000 0.282 152 Y C -0.872 174.800 175.900 -0.381 0.000 1.139 152 Y CA 1.596 59.422 58.100 -0.456 0.000 1.123 152 Y CB -2.032 36.188 38.460 -0.400 0.000 0.980 152 Y HN 0.152 nan 8.280 nan 0.000 0.493 153 P HA -0.157 nan 4.420 nan 0.000 0.215 153 P C 1.370 178.505 177.300 -0.275 0.000 1.157 153 P CA 2.422 65.157 63.100 -0.609 0.000 0.868 153 P CB -0.101 31.485 31.700 -0.191 0.000 0.788 154 R N -0.274 120.083 120.500 -0.238 0.000 2.080 154 R HA -0.146 4.194 4.340 0.000 0.000 0.236 154 R C 2.194 178.416 176.300 -0.130 0.000 1.137 154 R CA 1.282 57.276 56.100 -0.176 0.000 0.943 154 R CB -0.736 29.359 30.300 -0.342 0.000 0.846 154 R HN 0.236 nan 8.270 nan 0.000 0.431 155 E N 0.299 120.393 120.200 -0.177 0.000 2.150 155 E HA -0.081 4.269 4.350 0.000 0.000 0.193 155 E C 2.078 178.639 176.600 -0.064 0.000 0.985 155 E CA 1.004 57.347 56.400 -0.095 0.000 0.814 155 E CB -0.097 29.565 29.700 -0.063 0.000 0.752 155 E HN 0.198 nan 8.360 nan 0.000 0.466 156 S N 1.620 117.191 115.700 -0.215 0.000 2.368 156 S HA -0.084 4.387 4.470 0.000 0.000 0.224 156 S C 1.650 176.155 174.600 -0.158 0.000 1.029 156 S CA 0.819 58.890 58.200 -0.216 0.000 0.988 156 S CB -0.136 62.775 63.200 -0.482 0.000 0.838 156 S HN 0.239 nan 8.310 nan 0.000 0.462 157 N N 0.695 119.292 118.700 -0.172 0.000 2.396 157 N HA -0.079 4.661 4.740 0.000 0.000 0.180 157 N C 1.454 176.956 175.510 -0.014 0.000 1.028 157 N CA 0.884 53.810 53.050 -0.207 0.000 0.893 157 N CB -0.482 37.955 38.487 -0.085 0.000 0.967 157 N HN 0.593 nan 8.380 nan 0.000 0.440 158 H N 0.891 119.882 119.070 -0.131 0.000 2.293 158 H HA 0.018 4.574 4.556 0.000 0.000 0.300 158 H C 1.785 176.841 175.328 -0.453 0.000 1.082 158 H CA 1.617 57.541 56.048 -0.207 0.000 1.308 158 H CB -0.375 29.256 29.762 -0.219 0.000 1.375 158 H HN -0.111 nan 8.280 nan 0.000 0.495 159 V N 0.371 119.972 119.914 -0.522 0.000 2.515 159 V HA -0.189 3.931 4.120 0.000 0.000 0.250 159 V C 2.472 178.389 176.094 -0.296 0.000 1.058 159 V CA 1.764 63.720 62.300 -0.573 0.000 1.064 159 V CB -0.588 31.093 31.823 -0.236 0.000 0.675 159 V HN 0.447 nan 8.190 nan 0.000 0.461 160 M N -0.210 119.270 119.600 -0.201 0.000 2.476 160 M HA -0.017 4.463 4.480 0.000 0.000 0.262 160 M C 1.966 178.361 176.300 0.158 0.000 1.079 160 M CA 1.436 56.668 55.300 -0.113 0.000 1.104 160 M CB -0.676 31.659 32.600 -0.441 0.000 1.409 160 M HN 0.211 nan 8.290 nan 0.000 0.467 161 R N -1.133 119.447 120.500 0.133 0.000 2.061 161 R HA -0.138 4.202 4.340 0.000 0.000 0.230 161 R C 2.072 178.507 176.300 0.226 0.000 1.140 161 R CA 2.151 58.401 56.100 0.250 0.000 0.940 161 R CB -0.547 29.870 30.300 0.195 0.000 0.839 161 R HN 0.563 nan 8.270 nan 0.000 0.429 162 H N -0.333 118.738 119.070 0.003 0.000 2.319 162 H HA -0.169 4.387 4.556 0.000 0.000 0.297 162 H C 1.979 177.275 175.328 -0.053 0.000 1.097 162 H CA 1.174 57.193 56.048 -0.048 0.000 1.285 162 H CB 0.056 29.739 29.762 -0.132 0.000 1.368 162 H HN 0.140 nan 8.280 nan 0.000 0.495 163 L N -0.147 121.120 121.223 0.074 0.000 2.056 163 L HA -0.182 4.158 4.340 0.000 0.000 0.207 163 L C 2.081 178.884 176.870 -0.112 0.000 1.078 163 L CA 1.486 56.276 54.840 -0.084 0.000 0.749 163 L CB -0.954 41.080 42.059 -0.042 0.000 0.901 163 L HN 0.250 nan 8.230 nan 0.000 0.433 164 Y N -0.408 119.882 120.300 -0.015 0.000 2.145 164 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 164 Y C 2.770 178.681 175.900 0.019 0.000 1.145 164 Y CA 1.339 59.462 58.100 0.039 0.000 1.148 164 Y CB -0.097 38.418 38.460 0.092 0.000 0.981 164 Y HN 0.053 nan 8.280 nan 0.000 0.507 165 R N -0.042 120.547 120.500 0.148 0.000 2.083 165 R HA -0.229 4.112 4.340 0.000 0.000 0.237 165 R C 2.143 178.450 176.300 0.012 0.000 1.137 165 R CA 1.630 57.777 56.100 0.078 0.000 0.951 165 R CB -0.809 29.532 30.300 0.069 0.000 0.851 165 R HN 0.356 nan 8.270 nan 0.000 0.434 166 Q N 0.092 119.851 119.800 -0.068 0.000 2.308 166 Q HA -0.156 4.185 4.340 0.000 0.000 0.209 166 Q C 0.309 176.275 176.000 -0.057 0.000 0.985 166 Q CA 1.616 57.348 55.803 -0.118 0.000 0.881 166 Q CB -0.112 28.470 28.738 -0.262 0.000 0.917 166 Q HN 0.581 nan 8.270 nan 0.000 0.443 167 H N -2.209 116.845 119.070 -0.027 0.000 2.475 167 H HA 0.345 4.901 4.556 0.000 0.000 0.276 167 H C 0.561 175.858 175.328 -0.050 0.000 1.126 167 H CA -0.243 55.768 56.048 -0.062 0.000 1.023 167 H CB 0.560 30.239 29.762 -0.138 0.000 1.669 167 H HN 0.321 nan 8.280 nan 0.000 0.573 168 G N 1.446 110.297 108.800 0.085 0.000 2.361 168 G HA2 -0.295 3.665 3.960 0.000 0.000 0.294 168 G HA3 -0.295 3.665 3.960 0.000 0.000 0.294 168 G C 0.684 175.631 174.900 0.077 0.000 1.004 168 G CA 0.323 45.462 45.100 0.064 0.000 0.870 168 G HN 0.615 nan 8.290 nan 0.000 0.510 169 G N -1.727 107.140 108.800 0.111 0.000 2.557 169 G HA2 0.662 4.622 3.960 0.000 0.000 0.292 169 G HA3 0.662 4.622 3.960 0.000 0.000 0.292 169 G C -0.262 174.781 174.900 0.239 0.000 1.237 169 G CA 0.259 45.484 45.100 0.209 0.000 0.978 169 G HN 0.562 nan 8.290 nan 0.000 0.498 170 T N -0.037 114.659 114.554 0.237 0.000 2.841 170 T HA 0.398 4.748 4.350 0.000 0.000 0.285 170 T C -0.395 174.268 174.700 -0.061 0.000 0.991 170 T CA -0.257 61.890 62.100 0.078 0.000 0.966 170 T CB 1.676 70.564 68.868 0.033 0.000 0.962 170 T HN 0.299 nan 8.240 nan 0.000 0.438 171 V N 5.776 125.586 119.914 -0.172 0.000 2.334 171 V HA 0.207 4.327 4.120 0.000 0.000 0.267 171 V C 1.355 177.254 176.094 -0.324 0.000 1.040 171 V CA -0.223 61.808 62.300 -0.448 0.000 0.866 171 V CB 0.227 31.699 31.823 -0.585 0.000 1.019 171 V HN 0.850 nan 8.190 nan 0.000 0.468 172 L N 2.207 123.256 121.223 -0.289 0.000 2.044 172 L HA 0.147 4.487 4.340 0.000 0.000 0.205 172 L C 1.084 177.849 176.870 -0.175 0.000 1.075 172 L CA 1.389 56.120 54.840 -0.181 0.000 0.747 172 L CB 0.024 42.006 42.059 -0.128 0.000 0.903 172 L HN 0.577 nan 8.230 nan 0.000 0.435 173 E N -0.828 119.235 120.200 -0.228 0.000 2.433 173 E HA 0.305 4.655 4.350 0.000 0.000 0.278 173 E C -1.255 175.216 176.600 -0.216 0.000 0.976 173 E CA -0.408 55.894 56.400 -0.164 0.000 0.793 173 E CB 2.831 32.470 29.700 -0.101 0.000 1.311 173 E HN 0.001 nan 8.360 nan 0.000 0.460 174 E N 2.261 122.387 120.200 -0.124 0.000 2.373 174 E HA 0.359 4.709 4.350 0.000 0.000 0.251 174 E C -1.161 175.343 176.600 -0.159 0.000 0.923 174 E CA -0.192 56.152 56.400 -0.093 0.000 0.798 174 E CB 0.736 30.462 29.700 0.044 0.000 1.303 174 E HN 0.358 nan 8.360 nan 0.000 0.412 175 I N 3.663 124.070 120.570 -0.272 0.000 2.460 175 I HA 0.386 4.557 4.170 0.000 0.000 0.298 175 I C -0.963 174.854 176.117 -0.500 0.000 0.989 175 I CA -0.864 60.297 61.300 -0.232 0.000 1.173 175 I CB 1.100 39.032 38.000 -0.113 0.000 1.338 175 I HN 0.449 nan 8.210 nan 0.000 0.456 176 Y N 5.515 125.831 120.300 0.027 0.000 2.462 176 Y HA 0.655 5.206 4.550 0.000 0.000 0.346 176 Y C -0.050 175.870 175.900 0.033 0.000 0.976 176 Y CA -0.925 57.189 58.100 0.023 0.000 1.044 176 Y CB 1.902 40.369 38.460 0.012 0.000 1.230 176 Y HN 0.335 nan 8.280 nan 0.000 0.455 177 I N 0.187 120.865 120.570 0.181 0.000 2.740 177 I HA 0.759 4.929 4.170 0.000 0.000 0.303 177 I C -3.015 173.185 176.117 0.140 0.000 1.044 177 I CA -3.039 58.339 61.300 0.129 0.000 1.064 177 I CB 2.286 40.340 38.000 0.091 0.000 1.249 177 I HN 0.253 nan 8.210 nan 0.000 0.433 178 P HA 0.155 nan 4.420 nan 0.000 0.269 178 P C 0.557 177.903 177.300 0.078 0.000 1.217 178 P CA -0.146 63.019 63.100 0.108 0.000 0.783 178 P CB 0.710 32.478 31.700 0.113 0.000 0.898 179 L N 0.633 121.875 121.223 0.031 0.000 2.201 179 L HA -0.108 4.233 4.340 0.000 0.000 0.212 179 L C 0.429 177.079 176.870 -0.368 0.000 1.105 179 L CA 1.483 56.235 54.840 -0.146 0.000 0.775 179 L CB -0.320 41.596 42.059 -0.238 0.000 0.913 179 L HN 0.429 nan 8.230 nan 0.000 0.440 180 Y N 0.129 120.472 120.300 0.071 0.000 2.915 180 Y HA 0.310 4.860 4.550 0.000 0.000 0.350 180 Y C -2.021 173.914 175.900 0.058 0.000 1.061 180 Y CA -3.134 55.001 58.100 0.058 0.000 1.179 180 Y CB -0.037 38.451 38.460 0.046 0.000 1.180 180 Y HN -0.037 nan 8.280 nan 0.000 0.605 181 P HA 0.249 nan 4.420 nan 0.000 0.288 181 P C -0.228 177.131 177.300 0.097 0.000 1.267 181 P CA -0.370 62.793 63.100 0.105 0.000 0.815 181 P CB 1.871 33.620 31.700 0.081 0.000 0.989 182 S N 0.924 116.673 115.700 0.082 0.000 2.646 182 S HA 0.189 4.660 4.470 0.000 0.000 0.276 182 S C 0.841 175.475 174.600 0.056 0.000 1.222 182 S CA -0.525 57.715 58.200 0.066 0.000 1.014 182 S CB 0.536 63.770 63.200 0.056 0.000 0.991 182 S HN 0.362 nan 8.310 nan 0.000 0.533 183 D N 1.234 121.663 120.400 0.048 0.000 2.221 183 D HA -0.138 4.502 4.640 0.000 0.000 0.204 183 D C 1.111 177.431 176.300 0.034 0.000 0.982 183 D CA 1.229 55.253 54.000 0.040 0.000 0.857 183 D CB -0.293 40.527 40.800 0.033 0.000 0.934 183 D HN 0.628 nan 8.370 nan 0.000 0.475 184 D N 1.299 121.718 120.400 0.032 0.000 2.092 184 D HA -0.144 4.496 4.640 0.000 0.000 0.193 184 D C 1.568 177.887 176.300 0.031 0.000 0.994 184 D CA 0.946 54.963 54.000 0.027 0.000 0.828 184 D CB -0.201 40.616 40.800 0.028 0.000 0.963 184 D HN 0.225 nan 8.370 nan 0.000 0.450 185 D N 0.673 121.098 120.400 0.041 0.000 2.104 185 D HA -0.121 4.520 4.640 0.000 0.000 0.194 185 D C 2.459 178.785 176.300 0.044 0.000 0.994 185 D CA 0.436 54.464 54.000 0.047 0.000 0.830 185 D CB -0.390 40.446 40.800 0.059 0.000 0.959 185 D HN 0.212 nan 8.370 nan 0.000 0.452 186 L N 0.343 121.594 121.223 0.047 0.000 2.083 186 L HA -0.217 4.123 4.340 0.000 0.000 0.209 186 L C 2.505 179.396 176.870 0.034 0.000 1.083 186 L CA 1.042 55.910 54.840 0.047 0.000 0.752 186 L CB -0.111 41.980 42.059 0.054 0.000 0.899 186 L HN -0.065 nan 8.230 nan 0.000 0.433 187 Q N -0.382 119.433 119.800 0.024 0.000 2.123 187 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 187 Q C 2.257 178.260 176.000 0.005 0.000 0.966 187 Q CA 1.372 57.180 55.803 0.008 0.000 0.845 187 Q CB -0.035 28.703 28.738 -0.000 0.000 0.907 187 Q HN 0.314 nan 8.270 nan 0.000 0.439 188 R N -0.701 119.807 120.500 0.014 0.000 2.148 188 R HA 0.073 4.413 4.340 0.000 0.000 0.223 188 R C 1.983 178.295 176.300 0.019 0.000 1.088 188 R CA 0.866 56.974 56.100 0.014 0.000 0.985 188 R CB -0.145 30.166 30.300 0.019 0.000 0.880 188 R HN 0.189 nan 8.270 nan 0.000 0.451 189 A N 0.634 123.469 122.820 0.025 0.000 1.872 189 A HA -0.063 4.257 4.320 0.000 0.000 0.214 189 A C 2.238 179.840 177.584 0.030 0.000 1.187 189 A CA 0.973 53.025 52.037 0.025 0.000 0.614 189 A CB -0.373 18.643 19.000 0.028 0.000 0.826 189 A HN 0.087 nan 8.150 nan 0.000 0.442 190 V N 0.297 120.232 119.914 0.034 0.000 2.594 190 V HA -0.215 3.905 4.120 0.000 0.000 0.253 190 V C 2.529 178.656 176.094 0.054 0.000 1.069 190 V CA 2.295 64.624 62.300 0.049 0.000 1.082 190 V CB -0.720 31.126 31.823 0.038 0.000 0.680 190 V HN 0.650 nan 8.190 nan 0.000 0.469 191 E N 0.746 120.960 120.200 0.024 0.000 2.047 191 E HA -0.166 4.184 4.350 0.000 0.000 0.191 191 E C 2.399 179.042 176.600 0.071 0.000 0.987 191 E CA 1.348 57.763 56.400 0.025 0.000 0.799 191 E CB -0.223 29.475 29.700 -0.005 0.000 0.752 191 E HN 0.437 nan 8.360 nan 0.000 0.449 192 R N -0.207 120.320 120.500 0.046 0.000 2.120 192 R HA -0.065 4.275 4.340 0.000 0.000 0.234 192 R C 2.416 178.742 176.300 0.043 0.000 1.123 192 R CA 1.386 57.508 56.100 0.036 0.000 0.975 192 R CB -0.373 29.936 30.300 0.016 0.000 0.866 192 R HN 0.310 nan 8.270 nan 0.000 0.446 193 I N -0.764 119.844 120.570 0.064 0.000 2.353 193 I HA -0.246 3.924 4.170 0.000 0.000 0.248 193 I C 2.208 178.400 176.117 0.125 0.000 1.119 193 I CA 0.921 62.269 61.300 0.079 0.000 1.417 193 I CB -0.314 37.742 38.000 0.094 0.000 1.078 193 I HN 0.047 nan 8.210 nan 0.000 0.421 194 Y N 1.935 122.236 120.300 0.000 0.000 2.145 194 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 194 Y C 2.583 178.467 175.900 -0.027 0.000 1.145 194 Y CA 1.658 59.711 58.100 -0.078 0.000 1.148 194 Y CB -0.114 38.199 38.460 -0.244 0.000 0.981 194 Y HN 0.170 nan 8.280 nan 0.000 0.507 195 Q N -0.505 119.335 119.800 0.067 0.000 2.369 195 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 195 Q C 2.348 178.323 176.000 -0.041 0.000 0.963 195 Q CA 0.931 56.737 55.803 0.006 0.000 0.894 195 Q CB -0.358 28.418 28.738 0.064 0.000 0.965 195 Q HN 0.596 nan 8.270 nan 0.000 0.475 196 A N 1.256 124.058 122.820 -0.031 0.000 2.067 196 A HA -0.103 4.217 4.320 0.000 0.000 0.219 196 A C 0.503 178.057 177.584 -0.051 0.000 1.158 196 A CA 0.221 52.236 52.037 -0.038 0.000 0.661 196 A CB 0.032 19.010 19.000 -0.035 0.000 0.801 196 A HN 0.199 nan 8.150 nan 0.000 0.452 197 R N -2.179 118.279 120.500 -0.070 0.000 3.267 197 R HA -0.165 4.176 4.340 0.000 0.000 0.254 197 R C 0.103 176.381 176.300 -0.037 0.000 0.993 197 R CA 0.775 56.835 56.100 -0.066 0.000 0.670 197 R CB -3.035 27.225 30.300 -0.067 0.000 1.125 197 R HN 0.926 nan 8.270 nan 0.000 0.434 198 A N -0.019 122.784 122.820 -0.029 0.000 2.264 198 A HA 0.530 4.851 4.320 0.000 0.000 0.304 198 A C 1.002 178.576 177.584 -0.017 0.000 1.100 198 A CA -0.423 51.600 52.037 -0.023 0.000 0.839 198 A CB 0.529 19.509 19.000 -0.034 0.000 1.121 198 A HN 0.186 nan 8.150 nan 0.000 0.496 199 D N -0.742 119.667 120.400 0.015 0.000 2.327 199 D HA 0.173 4.813 4.640 0.000 0.000 0.205 199 D C -0.128 176.180 176.300 0.014 0.000 0.989 199 D CA 1.065 55.088 54.000 0.038 0.000 0.873 199 D CB 0.434 41.295 40.800 0.101 0.000 0.955 199 D HN 0.182 nan 8.370 nan 0.000 0.515 200 V N 1.065 120.987 119.914 0.014 0.000 2.851 200 V HA 0.258 4.378 4.120 0.000 0.000 0.307 200 V C -0.357 175.743 176.094 0.009 0.000 1.129 200 V CA -0.970 61.320 62.300 -0.017 0.000 0.932 200 V CB 3.002 34.867 31.823 0.070 0.000 1.024 200 V HN -0.293 nan 8.190 nan 0.000 0.426 201 V N 4.577 124.483 119.914 -0.014 0.000 2.350 201 V HA 0.411 4.531 4.120 0.000 0.000 0.276 201 V C -0.598 175.566 176.094 0.116 0.000 1.028 201 V CA -0.346 61.966 62.300 0.020 0.000 0.860 201 V CB 1.258 33.043 31.823 -0.063 0.000 0.990 201 V HN 0.697 nan 8.190 nan 0.000 0.453 202 F N 4.997 124.975 119.950 0.047 0.000 2.391 202 F HA 0.549 5.076 4.527 0.000 0.000 0.359 202 F C 0.460 176.262 175.800 0.004 0.000 1.122 202 F CA -0.436 57.587 58.000 0.038 0.000 1.120 202 F CB 1.401 40.429 39.000 0.046 0.000 1.142 202 F HN 0.427 nan 8.300 nan 0.000 0.483 203 S N 3.932 119.359 115.700 -0.455 0.000 2.429 203 S HA 0.394 4.865 4.470 0.000 0.000 0.302 203 S C 0.368 174.653 174.600 -0.525 0.000 1.115 203 S CA -0.160 57.806 58.200 -0.390 0.000 1.095 203 S CB 0.246 63.421 63.200 -0.042 0.000 0.987 203 S HN 0.786 nan 8.310 nan 0.000 0.474 204 T N 1.704 115.994 114.554 -0.441 0.000 3.293 204 T HA 0.312 4.663 4.350 0.000 0.000 0.276 204 T C -0.019 174.695 174.700 0.024 0.000 1.003 204 T CA -0.374 61.567 62.100 -0.265 0.000 0.916 204 T CB -0.160 68.403 68.868 -0.507 0.000 1.134 204 T HN 0.336 nan 8.240 nan 0.000 0.530 205 V N 3.116 123.071 119.914 0.069 0.000 2.488 205 V HA 0.513 4.634 4.120 0.000 0.000 0.277 205 V C 0.538 176.760 176.094 0.213 0.000 1.046 205 V CA -0.590 61.800 62.300 0.150 0.000 0.986 205 V CB 0.906 32.814 31.823 0.140 0.000 0.989 205 V HN 0.599 nan 8.190 nan 0.000 0.475 206 V N 3.267 123.336 119.914 0.258 0.000 2.994 206 V HA 1.089 5.209 4.120 0.000 0.000 0.318 206 V C 0.637 176.820 176.094 0.148 0.000 1.085 206 V CA 0.221 62.682 62.300 0.269 0.000 0.998 206 V CB 0.982 33.062 31.823 0.429 0.000 1.063 206 V HN 1.409 nan 8.190 nan 0.000 0.447 207 G N 2.342 111.205 108.800 0.106 0.000 2.566 207 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 207 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 207 G C 0.763 175.671 174.900 0.013 0.000 1.225 207 G CA 0.826 45.935 45.100 0.015 0.000 0.966 207 G HN 1.552 nan 8.290 nan 0.000 0.560 208 T N 1.327 115.879 114.554 -0.004 0.000 2.665 208 T HA -0.078 4.272 4.350 0.000 0.000 0.268 208 T C 2.565 177.282 174.700 0.027 0.000 1.035 208 T CA 2.827 64.935 62.100 0.013 0.000 1.151 208 T CB -0.942 67.942 68.868 0.026 0.000 0.862 208 T HN 1.528 nan 8.240 nan 0.000 0.438 209 G N 0.846 109.661 108.800 0.025 0.000 2.448 209 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 209 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 209 G C 1.637 176.588 174.900 0.084 0.000 1.127 209 G CA 1.431 46.564 45.100 0.056 0.000 0.766 209 G HN 0.471 nan 8.290 nan 0.000 0.552 210 T N 1.859 116.455 114.554 0.070 0.000 2.607 210 T HA -0.166 4.185 4.350 0.000 0.000 0.267 210 T C 2.801 177.505 174.700 0.006 0.000 1.049 210 T CA 1.908 64.041 62.100 0.055 0.000 1.162 210 T CB -0.522 68.325 68.868 -0.035 0.000 0.863 210 T HN 0.389 nan 8.240 nan 0.000 0.424 211 A N 1.219 124.013 122.820 -0.044 0.000 1.972 211 A HA -0.110 4.210 4.320 0.000 0.000 0.219 211 A C 2.189 179.825 177.584 0.087 0.000 1.169 211 A CA 1.642 53.665 52.037 -0.023 0.000 0.635 211 A CB -0.525 18.464 19.000 -0.019 0.000 0.810 211 A HN 0.620 nan 8.150 nan 0.000 0.446 212 E N -0.773 119.482 120.200 0.090 0.000 2.107 212 E HA -0.116 4.234 4.350 0.000 0.000 0.191 212 E C 1.908 178.588 176.600 0.135 0.000 0.982 212 E CA 0.979 57.438 56.400 0.099 0.000 0.809 212 E CB -0.203 29.545 29.700 0.080 0.000 0.756 212 E HN 0.547 nan 8.360 nan 0.000 0.459 213 L N 0.135 121.465 121.223 0.179 0.000 1.976 213 L HA -0.197 4.143 4.340 0.000 0.000 0.209 213 L C 1.950 178.963 176.870 0.238 0.000 1.071 213 L CA 1.776 56.734 54.840 0.198 0.000 0.746 213 L CB -0.648 41.551 42.059 0.233 0.000 0.890 213 L HN 0.057 nan 8.230 nan 0.000 0.432 214 Y N 0.521 120.855 120.300 0.056 0.000 2.114 214 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 214 Y C 2.976 178.911 175.900 0.059 0.000 1.165 214 Y CA 2.287 60.420 58.100 0.055 0.000 1.148 214 Y CB -0.806 37.684 38.460 0.050 0.000 0.972 214 Y HN 0.334 nan 8.280 nan 0.000 0.504 215 R N 0.338 120.973 120.500 0.224 0.000 2.075 215 R HA -0.099 4.241 4.340 0.000 0.000 0.232 215 R C 2.347 178.714 176.300 0.112 0.000 1.126 215 R CA 1.370 57.554 56.100 0.140 0.000 0.963 215 R CB -0.570 29.796 30.300 0.109 0.000 0.858 215 R HN 0.211 nan 8.270 nan 0.000 0.435 216 A N 1.265 124.149 122.820 0.107 0.000 1.908 216 A HA -0.123 4.197 4.320 0.000 0.000 0.218 216 A C 2.223 179.859 177.584 0.088 0.000 1.181 216 A CA 1.589 53.673 52.037 0.078 0.000 0.627 216 A CB -0.548 18.493 19.000 0.068 0.000 0.818 216 A HN 0.419 nan 8.150 nan 0.000 0.445 217 I N -0.441 120.200 120.570 0.118 0.000 2.252 217 I HA -0.258 3.912 4.170 0.000 0.000 0.245 217 I C 2.966 179.241 176.117 0.263 0.000 1.102 217 I CA 0.941 62.354 61.300 0.188 0.000 1.385 217 I CB -0.319 37.763 38.000 0.135 0.000 1.064 217 I HN 0.370 nan 8.210 nan 0.000 0.414 218 A N 0.819 123.739 122.820 0.168 0.000 1.877 218 A HA -0.185 4.135 4.320 0.000 0.000 0.216 218 A C 2.381 180.059 177.584 0.157 0.000 1.186 218 A CA 1.351 53.485 52.037 0.161 0.000 0.620 218 A CB -0.506 18.559 19.000 0.108 0.000 0.822 218 A HN 0.277 nan 8.150 nan 0.000 0.443 219 R N -1.086 119.476 120.500 0.102 0.000 2.148 219 R HA -0.086 4.254 4.340 0.000 0.000 0.227 219 R C 2.280 178.585 176.300 0.008 0.000 1.103 219 R CA 1.415 57.548 56.100 0.055 0.000 0.983 219 R CB -0.242 30.079 30.300 0.035 0.000 0.874 219 R HN 0.524 nan 8.270 nan 0.000 0.451 220 R N -0.094 120.397 120.500 -0.016 0.000 2.093 220 R HA -0.068 4.272 4.340 0.000 0.000 0.224 220 R C 1.543 177.692 176.300 -0.252 0.000 1.101 220 R CA 1.259 57.239 56.100 -0.201 0.000 0.979 220 R CB -0.411 29.723 30.300 -0.276 0.000 0.877 220 R HN 0.117 nan 8.270 nan 0.000 0.441 221 Y N 0.027 120.362 120.300 0.057 0.000 2.263 221 Y HA 0.114 4.664 4.550 0.000 0.000 0.292 221 Y C 1.878 177.831 175.900 0.090 0.000 1.130 221 Y CA 1.345 59.537 58.100 0.153 0.000 1.179 221 Y CB -0.412 38.133 38.460 0.143 0.000 0.998 221 Y HN 0.384 nan 8.280 nan 0.000 0.532 222 G N 0.131 109.036 108.800 0.175 0.000 2.561 222 G HA2 -0.299 3.662 3.960 0.000 0.000 0.289 222 G HA3 -0.299 3.662 3.960 0.000 0.000 0.289 222 G C -0.490 174.480 174.900 0.115 0.000 1.169 222 G CA 0.149 45.313 45.100 0.108 0.000 0.980 222 G HN 0.243 nan 8.290 nan 0.000 0.550 223 D N 2.670 123.127 120.400 0.094 0.000 2.256 223 D HA 0.498 5.139 4.640 0.000 0.000 0.250 223 D C 0.856 177.214 176.300 0.096 0.000 1.093 223 D CA 1.287 55.334 54.000 0.079 0.000 0.882 223 D CB 0.915 41.750 40.800 0.058 0.000 1.185 223 D HN 1.791 nan 8.370 nan 0.000 0.437 224 G N 1.811 110.656 108.800 0.076 0.000 2.787 224 G HA2 -0.253 3.707 3.960 0.000 0.000 0.685 224 G HA3 -0.253 3.707 3.960 0.000 0.000 0.685 224 G C -0.498 174.443 174.900 0.068 0.000 1.437 224 G CA -1.013 44.128 45.100 0.068 0.000 0.872 224 G HN 0.583 nan 8.290 nan 0.000 0.566 225 R N 0.015 120.536 120.500 0.034 0.000 3.651 225 R HA 0.066 4.406 4.340 0.000 0.000 0.201 225 R C 1.247 177.500 176.300 -0.078 0.000 0.627 225 R CA 1.791 57.886 56.100 -0.009 0.000 0.952 225 R CB -0.382 29.920 30.300 0.003 0.000 1.005 225 R HN 0.821 nan 8.270 nan 0.000 0.327 226 R N 3.219 123.581 120.500 -0.230 0.000 2.744 226 R HA 0.588 4.928 4.340 0.000 0.000 0.279 226 R C -2.607 173.433 176.300 -0.433 0.000 0.977 226 R CA -2.202 53.504 56.100 -0.656 0.000 0.906 226 R CB 1.387 31.111 30.300 -0.960 0.000 1.197 226 R HN 0.238 nan 8.270 nan 0.000 0.463 227 P HA 0.115 nan 4.420 nan 0.000 0.269 227 P C -2.377 174.759 177.300 -0.274 0.000 1.209 227 P CA -0.873 62.067 63.100 -0.267 0.000 0.776 227 P CB 0.248 31.825 31.700 -0.207 0.000 0.876 228 P HA 0.293 nan 4.420 nan 0.000 0.276 228 P C -0.307 176.840 177.300 -0.257 0.000 1.244 228 P CA -0.172 62.754 63.100 -0.290 0.000 0.801 228 P CB 0.937 32.358 31.700 -0.466 0.000 1.006 229 I N 0.900 121.330 120.570 -0.234 0.000 2.312 229 I HA 0.398 4.569 4.170 0.000 0.000 0.290 229 I C 0.643 176.723 176.117 -0.061 0.000 1.008 229 I CA -0.800 60.357 61.300 -0.239 0.000 1.226 229 I CB 1.383 39.009 38.000 -0.623 0.000 1.371 229 I HN 0.335 nan 8.210 nan 0.000 0.468 230 A N 4.899 127.750 122.820 0.052 0.000 2.295 230 A HA 0.807 5.127 4.320 0.000 0.000 0.318 230 A C -0.177 177.579 177.584 0.287 0.000 1.134 230 A CA -0.293 51.861 52.037 0.195 0.000 0.827 230 A CB 1.465 20.626 19.000 0.269 0.000 1.136 230 A HN 0.645 nan 8.150 nan 0.000 0.493 231 S N -0.015 115.885 115.700 0.332 0.000 2.565 231 S HA 0.530 5.001 4.470 0.000 0.000 0.269 231 S C -0.242 174.587 174.600 0.381 0.000 1.153 231 S CA -0.575 57.806 58.200 0.301 0.000 0.835 231 S CB 0.687 64.078 63.200 0.319 0.000 1.122 231 S HN 0.667 nan 8.310 nan 0.000 0.462 232 L N 1.797 123.240 121.223 0.367 0.000 2.701 232 L HA 0.266 4.606 4.340 0.000 0.000 0.238 232 L C 1.909 179.021 176.870 0.402 0.000 1.106 232 L CA 0.467 55.546 54.840 0.399 0.000 0.898 232 L CB -0.014 42.285 42.059 0.400 0.000 1.188 232 L HN 0.833 nan 8.230 nan 0.000 0.508 233 T N -4.967 109.804 114.554 0.361 0.000 3.026 233 T HA 0.069 4.420 4.350 0.000 0.000 0.245 233 T C 0.963 175.938 174.700 0.458 0.000 1.004 233 T CA 0.052 62.373 62.100 0.370 0.000 1.069 233 T CB -0.356 68.665 68.868 0.255 0.000 1.005 233 T HN 0.012 nan 8.240 nan 0.000 0.472 234 T N 3.999 118.771 114.554 0.363 0.000 2.866 234 T HA 0.394 4.744 4.350 0.000 0.000 0.293 234 T C 0.403 175.325 174.700 0.370 0.000 1.005 234 T CA 0.192 62.473 62.100 0.302 0.000 1.162 234 T CB 0.266 69.273 68.868 0.231 0.000 0.968 234 T HN 0.744 nan 8.240 nan 0.000 0.530 235 S N 1.841 117.717 115.700 0.292 0.000 2.851 235 S HA 0.467 4.938 4.470 0.000 0.000 0.317 235 S C 0.730 175.452 174.600 0.203 0.000 1.144 235 S CA -1.070 57.219 58.200 0.149 0.000 0.862 235 S CB 1.163 64.419 63.200 0.092 0.000 1.259 235 S HN 0.478 nan 8.310 nan 0.000 0.564 236 E N 0.707 120.935 120.200 0.047 0.000 2.204 236 E HA 0.045 4.395 4.350 0.000 0.000 0.195 236 E C 1.989 178.683 176.600 0.157 0.000 0.990 236 E CA 1.349 57.864 56.400 0.192 0.000 0.821 236 E CB -0.531 29.219 29.700 0.084 0.000 0.750 236 E HN 0.658 nan 8.360 nan 0.000 0.477 237 A N 0.746 123.637 122.820 0.118 0.000 1.897 237 A HA -0.175 4.145 4.320 0.000 0.000 0.215 237 A C 1.861 179.490 177.584 0.075 0.000 1.181 237 A CA 1.420 53.513 52.037 0.093 0.000 0.620 237 A CB -0.220 18.828 19.000 0.080 0.000 0.821 237 A HN 0.094 nan 8.150 nan 0.000 0.443 238 E N -0.501 119.746 120.200 0.079 0.000 2.076 238 E HA -0.025 4.326 4.350 0.000 0.000 0.190 238 E C 1.938 178.545 176.600 0.013 0.000 0.979 238 E CA 0.964 57.379 56.400 0.025 0.000 0.807 238 E CB -0.301 29.394 29.700 -0.008 0.000 0.761 238 E HN 0.280 nan 8.360 nan 0.000 0.454 239 V N 1.288 121.250 119.914 0.079 0.000 2.392 239 V HA -0.286 3.834 4.120 0.000 0.000 0.249 239 V C 2.223 178.358 176.094 0.069 0.000 1.059 239 V CA 1.759 64.109 62.300 0.082 0.000 1.051 239 V CB -0.868 31.086 31.823 0.219 0.000 0.658 239 V HN 0.346 nan 8.190 nan 0.000 0.455 240 A N -0.510 122.363 122.820 0.088 0.000 2.076 240 A HA -0.191 4.130 4.320 0.000 0.000 0.220 240 A C 1.961 179.571 177.584 0.045 0.000 1.160 240 A CA 1.440 53.518 52.037 0.070 0.000 0.653 240 A CB -0.278 18.766 19.000 0.074 0.000 0.801 240 A HN 0.453 nan 8.150 nan 0.000 0.455 241 K N -0.948 119.471 120.400 0.033 0.000 2.410 241 K HA 0.336 4.657 4.320 0.000 0.000 0.200 241 K C -0.032 176.581 176.600 0.022 0.000 1.023 241 K CA 0.242 56.544 56.287 0.024 0.000 1.149 241 K CB -0.052 32.458 32.500 0.017 0.000 0.859 241 K HN 0.595 nan 8.250 nan 0.000 0.514 242 M N 0.457 120.070 119.600 0.023 0.000 2.761 242 M HA 0.237 4.717 4.480 0.000 0.000 0.305 242 M C -0.348 175.972 176.300 0.034 0.000 1.235 242 M CA -0.859 54.460 55.300 0.031 0.000 0.850 242 M CB 1.949 34.568 32.600 0.031 0.000 1.744 242 M HN -0.058 nan 8.290 nan 0.000 0.480 243 E N -0.048 120.177 120.200 0.041 0.000 2.283 243 E HA 0.302 4.653 4.350 0.000 0.000 0.278 243 E C -0.120 176.499 176.600 0.031 0.000 1.027 243 E CA -0.529 55.892 56.400 0.035 0.000 0.843 243 E CB 1.027 30.749 29.700 0.038 0.000 1.062 243 E HN 0.550 nan 8.360 nan 0.000 0.401 244 S N 2.190 117.902 115.700 0.020 0.000 2.440 244 S HA -0.191 4.279 4.470 0.000 0.000 0.240 244 S C 1.245 175.851 174.600 0.011 0.000 1.014 244 S CA 1.701 59.907 58.200 0.009 0.000 0.980 244 S CB -0.310 62.892 63.200 0.004 0.000 0.775 244 S HN 0.761 nan 8.310 nan 0.000 0.499 245 D N 0.158 120.572 120.400 0.022 0.000 2.305 245 D HA 0.021 4.662 4.640 0.000 0.000 0.206 245 D C 1.660 177.983 176.300 0.038 0.000 0.974 245 D CA 0.428 54.444 54.000 0.025 0.000 0.871 245 D CB -0.170 40.647 40.800 0.029 0.000 0.947 245 D HN 0.325 nan 8.370 nan 0.000 0.516 246 V N 1.152 121.098 119.914 0.053 0.000 2.599 246 V HA 0.009 4.129 4.120 0.000 0.000 0.245 246 V C 2.704 178.865 176.094 0.112 0.000 1.046 246 V CA 1.390 63.741 62.300 0.086 0.000 1.065 246 V CB 0.080 31.963 31.823 0.100 0.000 0.703 246 V HN 0.313 nan 8.190 nan 0.000 0.464 247 A N 0.657 123.522 122.820 0.075 0.000 1.874 247 A HA -0.093 4.227 4.320 0.000 0.000 0.214 247 A C 1.284 178.872 177.584 0.007 0.000 1.189 247 A CA 0.772 52.844 52.037 0.058 0.000 0.615 247 A CB -0.469 18.527 19.000 -0.006 0.000 0.830 247 A HN 0.736 nan 8.150 nan 0.000 0.443 248 E N -0.904 119.284 120.200 -0.020 0.000 2.452 248 E HA 0.336 4.686 4.350 0.000 0.000 0.261 248 E C 0.815 177.398 176.600 -0.028 0.000 0.987 248 E CA 0.261 56.635 56.400 -0.043 0.000 0.926 248 E CB 0.069 29.751 29.700 -0.030 0.000 0.934 248 E HN 0.975 nan 8.360 nan 0.000 0.452 249 G N 2.400 111.177 108.800 -0.039 0.000 2.234 249 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 249 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 249 G C -0.008 174.873 174.900 -0.031 0.000 0.997 249 G CA 0.109 45.201 45.100 -0.014 0.000 0.623 249 G HN 0.542 nan 8.290 nan 0.000 0.514 250 Q N 0.447 120.227 119.800 -0.033 0.000 2.373 250 Q HA 0.568 4.908 4.340 0.000 0.000 0.255 250 Q C 0.380 176.377 176.000 -0.004 0.000 0.980 250 Q CA -0.097 55.705 55.803 -0.001 0.000 0.882 250 Q CB 1.759 30.588 28.738 0.151 0.000 1.249 250 Q HN 0.404 nan 8.270 nan 0.000 0.438 251 V N 1.989 121.917 119.914 0.023 0.000 2.513 251 V HA 0.644 4.764 4.120 0.000 0.000 0.299 251 V C -0.059 176.119 176.094 0.141 0.000 1.035 251 V CA -0.682 61.638 62.300 0.033 0.000 0.889 251 V CB 2.044 33.864 31.823 -0.005 0.000 0.988 251 V HN 0.519 nan 8.190 nan 0.000 0.440 252 V N 4.026 124.041 119.914 0.168 0.000 2.971 252 V HA 0.564 4.684 4.120 0.000 0.000 0.309 252 V C -0.784 175.507 176.094 0.329 0.000 1.130 252 V CA -0.764 61.729 62.300 0.322 0.000 0.964 252 V CB 2.347 34.485 31.823 0.525 0.000 1.029 252 V HN 0.644 nan 8.190 nan 0.000 0.427 253 V N 2.993 123.124 119.914 0.361 0.000 2.444 253 V HA 0.986 5.106 4.120 0.000 0.000 0.294 253 V C -0.200 176.110 176.094 0.360 0.000 1.022 253 V CA 0.266 62.768 62.300 0.337 0.000 0.850 253 V CB 1.181 33.122 31.823 0.197 0.000 0.992 253 V HN 1.443 nan 8.190 nan 0.000 0.426 254 A N 7.200 130.171 122.820 0.251 0.000 2.594 254 A HA 0.883 5.203 4.320 0.000 0.000 0.295 254 A C -2.681 174.769 177.584 -0.223 0.000 1.071 254 A CA -1.171 50.814 52.037 -0.087 0.000 0.685 254 A CB 2.037 20.681 19.000 -0.593 0.000 1.285 254 A HN 0.578 nan 8.150 nan 0.000 0.405 255 P HA 0.062 nan 4.420 nan 0.000 0.247 255 P C -0.496 176.697 177.300 -0.179 0.000 1.225 255 P CA 1.160 64.199 63.100 -0.100 0.000 0.768 255 P CB -0.308 31.407 31.700 0.026 0.000 1.020 256 Y N -0.702 119.190 120.300 -0.680 0.000 2.702 256 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 256 Y C -1.863 173.283 175.900 -1.257 0.000 1.203 256 Y CA -1.437 56.243 58.100 -0.700 0.000 1.072 256 Y CB 0.834 38.963 38.460 -0.552 0.000 1.327 256 Y HN -0.335 nan 8.280 nan 0.000 0.456 257 F N 1.148 120.325 119.950 -1.288 0.000 2.631 257 F HA 0.330 4.857 4.527 0.001 0.000 0.308 257 F C 0.949 175.985 175.800 -1.274 0.000 1.097 257 F CA -0.244 57.175 58.000 -0.967 0.000 0.952 257 F CB 2.115 40.807 39.000 -0.512 0.000 1.307 257 F HN 0.454 nan 8.300 nan 0.000 0.450 258 S N -0.531 114.923 115.700 -0.410 0.000 2.399 258 S HA -0.138 4.332 4.470 0.000 0.000 0.231 258 S C 1.354 175.898 174.600 -0.092 0.000 1.022 258 S CA 1.336 59.457 58.200 -0.131 0.000 0.983 258 S CB -0.695 62.510 63.200 0.008 0.000 0.803 258 S HN 0.603 nan 8.310 nan 0.000 0.480 259 S N 2.242 117.900 115.700 -0.069 0.000 2.710 259 S HA 0.327 4.798 4.470 0.000 0.000 0.224 259 S C 0.759 175.339 174.600 -0.033 0.000 0.948 259 S CA -0.620 57.573 58.200 -0.012 0.000 0.949 259 S CB -1.192 62.033 63.200 0.040 0.000 0.778 259 S HN 0.751 nan 8.310 nan 0.000 0.498 260 I N 0.014 120.523 120.570 -0.102 0.000 2.634 260 I HA 0.259 4.429 4.170 0.000 0.000 0.284 260 I C 1.433 177.548 176.117 -0.003 0.000 1.124 260 I CA -0.263 61.005 61.300 -0.053 0.000 1.417 260 I CB 0.617 38.569 38.000 -0.080 0.000 1.396 260 I HN 0.153 nan 8.210 nan 0.000 0.571 261 D N 3.296 123.698 120.400 0.004 0.000 2.149 261 D HA -0.211 4.429 4.640 0.000 0.000 0.194 261 D C 1.046 177.358 176.300 0.020 0.000 1.001 261 D CA 1.685 55.692 54.000 0.013 0.000 0.849 261 D CB -0.495 40.309 40.800 0.008 0.000 0.939 261 D HN 0.873 nan 8.370 nan 0.000 0.449 262 T N -2.770 111.797 114.554 0.022 0.000 2.788 262 T HA 0.046 4.396 4.350 0.000 0.000 0.333 262 T C -1.239 173.483 174.700 0.036 0.000 1.090 262 T CA -0.475 61.641 62.100 0.026 0.000 1.094 262 T CB 0.796 69.678 68.868 0.024 0.000 0.999 262 T HN 0.016 nan 8.240 nan 0.000 0.549 263 P HA -0.017 nan 4.420 nan 0.000 0.219 263 P C 1.557 178.884 177.300 0.044 0.000 1.150 263 P CA 1.243 64.362 63.100 0.033 0.000 0.814 263 P CB -0.314 31.400 31.700 0.024 0.000 0.787 264 A N 0.567 123.413 122.820 0.044 0.000 1.898 264 A HA -0.144 4.176 4.320 0.000 0.000 0.216 264 A C 2.648 180.283 177.584 0.084 0.000 1.181 264 A CA 2.153 54.220 52.037 0.050 0.000 0.620 264 A CB -1.539 17.474 19.000 0.023 0.000 0.819 264 A HN 0.308 nan 8.150 nan 0.000 0.442 265 S N -0.071 115.698 115.700 0.114 0.000 2.343 265 S HA -0.237 4.233 4.470 0.000 0.000 0.219 265 S C 2.187 176.907 174.600 0.200 0.000 1.033 265 S CA 1.550 59.882 58.200 0.219 0.000 1.014 265 S CB -0.464 62.858 63.200 0.204 0.000 0.915 265 S HN 0.599 nan 8.310 nan 0.000 0.435 266 R N 1.060 121.627 120.500 0.110 0.000 2.103 266 R HA -0.105 4.236 4.340 0.000 0.000 0.242 266 R C 2.695 179.020 176.300 0.041 0.000 1.142 266 R CA 1.471 57.611 56.100 0.065 0.000 0.960 266 R CB -0.860 29.468 30.300 0.046 0.000 0.858 266 R HN 0.579 nan 8.270 nan 0.000 0.439 267 A N 1.059 123.911 122.820 0.053 0.000 1.902 267 A HA -0.192 4.128 4.320 0.000 0.000 0.217 267 A C 1.996 179.578 177.584 -0.004 0.000 1.181 267 A CA 1.229 53.283 52.037 0.028 0.000 0.623 267 A CB -0.635 18.394 19.000 0.048 0.000 0.818 267 A HN 0.407 nan 8.150 nan 0.000 0.443 268 F N 0.754 120.616 119.950 -0.148 0.000 2.134 268 F HA -0.140 4.387 4.527 0.001 0.000 0.299 268 F C 2.110 177.723 175.800 -0.312 0.000 1.097 268 F CA 1.958 59.780 58.000 -0.298 0.000 1.264 268 F CB -0.410 38.377 39.000 -0.355 0.000 1.001 268 F HN 0.029 nan 8.300 nan 0.000 0.479 269 V N 2.094 121.856 119.914 -0.254 0.000 2.229 269 V HA -0.342 3.778 4.120 0.000 0.000 0.243 269 V C 2.621 178.451 176.094 -0.439 0.000 1.042 269 V CA 2.323 64.357 62.300 -0.444 0.000 1.000 269 V CB -1.281 30.447 31.823 -0.159 0.000 0.637 269 V HN 0.555 nan 8.190 nan 0.000 0.446 270 Q N 0.915 120.621 119.800 -0.157 0.000 2.248 270 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 270 Q C 2.039 177.975 176.000 -0.106 0.000 0.984 270 Q CA 2.086 57.871 55.803 -0.031 0.000 0.875 270 Q CB -0.576 28.169 28.738 0.011 0.000 0.910 270 Q HN 0.579 nan 8.270 nan 0.000 0.433 271 A N 0.704 123.390 122.820 -0.222 0.000 1.930 271 A HA -0.045 4.275 4.320 0.000 0.000 0.215 271 A C 2.267 179.652 177.584 -0.330 0.000 1.176 271 A CA 0.870 52.772 52.037 -0.224 0.000 0.632 271 A CB -0.712 18.149 19.000 -0.233 0.000 0.819 271 A HN 0.555 nan 8.150 nan 0.000 0.445 272 C N -1.082 117.815 119.300 -0.671 0.000 2.440 272 C HA -0.070 4.391 4.460 0.000 0.000 0.278 272 C C 2.489 177.146 174.990 -0.555 0.000 1.295 272 C CA 1.118 59.553 59.018 -0.972 0.000 1.738 272 C CB -1.661 25.077 27.740 -1.671 0.000 1.987 272 C HN 0.745 nan 8.230 nan 0.000 0.492 273 H N -0.538 118.310 119.070 -0.371 0.000 2.422 273 H HA -0.051 4.505 4.556 0.001 0.000 0.298 273 H C 2.100 177.375 175.328 -0.089 0.000 1.098 273 H CA 1.046 56.978 56.048 -0.193 0.000 1.315 273 H CB -0.107 29.566 29.762 -0.148 0.000 1.382 273 H HN 0.534 nan 8.280 nan 0.000 0.523 274 G N -2.092 106.742 108.800 0.057 0.000 3.591 274 G HA2 0.147 4.108 3.960 0.000 0.000 0.282 274 G HA3 0.147 4.108 3.960 0.000 0.000 0.282 274 G C 0.164 175.182 174.900 0.196 0.000 1.238 274 G CA -0.071 45.080 45.100 0.085 0.000 0.993 274 G HN 0.419 nan 8.290 nan 0.000 0.542 275 F N -1.179 118.778 119.950 0.012 0.000 2.596 275 F HA 0.433 4.960 4.527 0.001 0.000 0.397 275 F C -0.416 175.467 175.800 0.138 0.000 0.823 275 F CA -0.733 57.319 58.000 0.086 0.000 0.955 275 F CB 0.462 39.537 39.000 0.126 0.000 1.061 275 F HN -0.075 nan 8.300 nan 0.000 0.604 276 F N 4.572 124.441 119.950 -0.135 0.000 2.459 276 F HA 0.392 4.919 4.527 0.000 0.000 0.346 276 F C -1.727 173.807 175.800 -0.445 0.000 1.128 276 F CA -2.844 54.917 58.000 -0.399 0.000 1.268 276 F CB -0.313 38.568 39.000 -0.198 0.000 1.161 276 F HN -0.121 nan 8.300 nan 0.000 0.583 277 P HA 0.162 nan 4.420 nan 0.000 0.279 277 P C -0.118 177.090 177.300 -0.153 0.000 1.252 277 P CA -0.370 62.544 63.100 -0.310 0.000 0.811 277 P CB 1.027 32.495 31.700 -0.386 0.000 1.035 278 E N 1.536 121.685 120.200 -0.085 0.000 2.273 278 E HA -0.264 4.086 4.350 0.000 0.000 0.198 278 E C 1.024 177.614 176.600 -0.016 0.000 1.002 278 E CA 1.757 58.139 56.400 -0.031 0.000 0.828 278 E CB -1.143 28.541 29.700 -0.026 0.000 0.747 278 E HN 0.430 nan 8.360 nan 0.000 0.491 279 N N 0.953 119.628 118.700 -0.041 0.000 2.398 279 N HA 0.084 4.825 4.740 0.000 0.000 0.188 279 N C -0.170 175.336 175.510 -0.006 0.000 1.122 279 N CA 0.560 53.600 53.050 -0.016 0.000 0.866 279 N CB 0.155 38.632 38.487 -0.016 0.000 0.970 279 N HN 0.272 nan 8.380 nan 0.000 0.462 280 A N 0.460 123.261 122.820 -0.033 0.000 2.292 280 A HA 0.622 4.942 4.320 0.000 0.000 0.319 280 A C 0.258 177.942 177.584 0.167 0.000 1.206 280 A CA -0.483 51.551 52.037 -0.005 0.000 0.835 280 A CB 0.543 19.394 19.000 -0.248 0.000 1.164 280 A HN 0.368 nan 8.150 nan 0.000 0.505 281 T N -0.406 114.269 114.554 0.202 0.000 2.950 281 T HA 0.696 5.046 4.350 0.000 0.000 0.288 281 T C -0.192 174.687 174.700 0.297 0.000 1.035 281 T CA -0.596 61.636 62.100 0.221 0.000 1.028 281 T CB 0.768 69.717 68.868 0.136 0.000 1.109 281 T HN 0.390 nan 8.240 nan 0.000 0.514 282 I N 2.938 123.594 120.570 0.143 0.000 2.337 282 I HA 0.386 4.556 4.170 0.000 0.000 0.291 282 I C 0.927 177.117 176.117 0.123 0.000 1.046 282 I CA -0.352 61.003 61.300 0.092 0.000 1.324 282 I CB 0.667 38.577 38.000 -0.150 0.000 1.409 282 I HN 0.966 nan 8.210 nan 0.000 0.494 283 T N 1.863 116.503 114.554 0.144 0.000 2.831 283 T HA 0.598 4.948 4.350 0.000 0.000 0.287 283 T C 0.818 175.452 174.700 -0.110 0.000 1.070 283 T CA -0.296 61.783 62.100 -0.034 0.000 1.010 283 T CB 1.760 70.597 68.868 -0.052 0.000 1.264 283 T HN 0.429 nan 8.240 nan 0.000 0.532 284 A N -0.904 121.608 122.820 -0.513 0.000 2.066 284 A HA 0.136 4.456 4.320 0.000 0.000 0.218 284 A C 1.705 178.837 177.584 -0.753 0.000 1.157 284 A CA 0.545 52.154 52.037 -0.714 0.000 0.670 284 A CB -1.155 17.056 19.000 -1.316 0.000 0.804 284 A HN 0.906 nan 8.150 nan 0.000 0.453 285 W N -0.688 120.629 121.300 0.029 0.000 2.576 285 W HA 0.196 4.856 4.660 0.000 0.000 0.270 285 W C 2.542 179.058 176.519 -0.005 0.000 1.255 285 W CA 0.346 57.700 57.345 0.015 0.000 1.314 285 W CB 0.055 29.559 29.460 0.074 0.000 1.101 285 W HN 0.324 nan 8.180 nan 0.000 0.595 286 A N 0.438 123.346 122.820 0.148 0.000 1.929 286 A HA -0.191 4.129 4.320 0.000 0.000 0.216 286 A C 1.994 179.687 177.584 0.182 0.000 1.176 286 A CA 1.507 53.662 52.037 0.196 0.000 0.628 286 A CB -0.618 18.604 19.000 0.371 0.000 0.816 286 A HN 0.209 nan 8.150 nan 0.000 0.444 287 E N 0.493 120.677 120.200 -0.025 0.000 2.085 287 E HA -0.182 4.168 4.350 0.000 0.000 0.194 287 E C 2.202 178.755 176.600 -0.079 0.000 0.994 287 E CA 1.374 57.535 56.400 -0.398 0.000 0.801 287 E CB -0.296 28.806 29.700 -0.996 0.000 0.743 287 E HN 0.475 nan 8.360 nan 0.000 0.453 288 A N 1.092 123.905 122.820 -0.011 0.000 1.898 288 A HA -0.037 4.284 4.320 0.000 0.000 0.216 288 A C 2.405 179.775 177.584 -0.357 0.000 1.181 288 A CA 2.030 54.006 52.037 -0.102 0.000 0.620 288 A CB -0.626 18.464 19.000 0.149 0.000 0.819 288 A HN 0.342 nan 8.150 nan 0.000 0.442 289 A N -1.694 121.073 122.820 -0.088 0.000 1.969 289 A HA -0.028 4.293 4.320 0.000 0.000 0.218 289 A C 2.077 179.651 177.584 -0.018 0.000 1.169 289 A CA 1.522 53.523 52.037 -0.059 0.000 0.635 289 A CB -0.693 18.314 19.000 0.012 0.000 0.810 289 A HN 0.731 nan 8.150 nan 0.000 0.445 290 Y N 0.354 120.623 120.300 -0.052 0.000 2.109 290 Y HA -0.242 4.308 4.550 0.001 0.000 0.285 290 Y C 2.453 178.372 175.900 0.031 0.000 1.131 290 Y CA 2.084 60.208 58.100 0.040 0.000 1.121 290 Y CB -0.610 37.950 38.460 0.166 0.000 0.987 290 Y HN 0.626 nan 8.280 nan 0.000 0.495 291 W N 0.864 122.179 121.300 0.024 0.000 2.363 291 W HA -0.201 4.459 4.660 0.000 0.000 0.296 291 W C 1.678 178.135 176.519 -0.103 0.000 1.212 291 W CA 1.252 58.526 57.345 -0.119 0.000 1.260 291 W CB -1.054 28.374 29.460 -0.053 0.000 1.131 291 W HN 0.246 nan 8.180 nan 0.000 0.530 292 Q N 0.777 120.135 119.800 -0.738 0.000 2.224 292 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 292 Q C 2.294 178.152 176.000 -0.237 0.000 0.970 292 Q CA 2.606 58.006 55.803 -0.672 0.000 0.865 292 Q CB -0.098 28.109 28.738 -0.884 0.000 0.922 292 Q HN 0.205 nan 8.270 nan 0.000 0.445 293 T N 0.711 115.157 114.554 -0.181 0.000 2.857 293 T HA -0.057 4.293 4.350 0.000 0.000 0.266 293 T C 1.745 176.388 174.700 -0.095 0.000 1.048 293 T CA 0.573 62.619 62.100 -0.090 0.000 1.139 293 T CB -0.074 68.768 68.868 -0.045 0.000 0.874 293 T HN 0.196 nan 8.240 nan 0.000 0.455 294 L N 0.514 121.639 121.223 -0.163 0.000 1.970 294 L HA -0.113 4.227 4.340 0.000 0.000 0.212 294 L C 2.508 179.349 176.870 -0.049 0.000 1.071 294 L CA 1.120 55.872 54.840 -0.147 0.000 0.751 294 L CB -0.694 41.248 42.059 -0.194 0.000 0.889 294 L HN 0.226 nan 8.230 nan 0.000 0.432 295 L N -0.272 120.962 121.223 0.018 0.000 2.051 295 L HA -0.262 4.078 4.340 0.000 0.000 0.214 295 L C 2.346 179.206 176.870 -0.017 0.000 1.076 295 L CA 1.743 56.612 54.840 0.049 0.000 0.758 295 L CB -0.617 41.552 42.059 0.182 0.000 0.890 295 L HN 0.104 nan 8.230 nan 0.000 0.433 296 L N -0.336 120.863 121.223 -0.039 0.000 2.131 296 L HA -0.045 4.295 4.340 0.000 0.000 0.210 296 L C 2.298 179.091 176.870 -0.128 0.000 1.092 296 L CA 1.877 56.660 54.840 -0.093 0.000 0.759 296 L CB -1.410 40.619 42.059 -0.050 0.000 0.903 296 L HN 0.392 nan 8.230 nan 0.000 0.435 297 G N -1.460 107.317 108.800 -0.038 0.000 2.454 297 G HA2 -0.246 3.714 3.960 0.000 0.000 0.214 297 G HA3 -0.246 3.714 3.960 0.000 0.000 0.214 297 G C 1.640 176.518 174.900 -0.036 0.000 1.217 297 G CA 0.489 45.594 45.100 0.009 0.000 0.799 297 G HN 0.191 nan 8.290 nan 0.000 0.538 298 R N 1.090 121.566 120.500 -0.040 0.000 2.134 298 R HA -0.093 4.248 4.340 0.000 0.000 0.248 298 R C 2.879 179.133 176.300 -0.077 0.000 1.143 298 R CA 1.702 57.776 56.100 -0.044 0.000 0.957 298 R CB -1.176 29.110 30.300 -0.024 0.000 0.867 298 R HN 0.355 nan 8.270 nan 0.000 0.441 299 A N 0.118 122.886 122.820 -0.086 0.000 1.940 299 A HA -0.098 4.222 4.320 0.000 0.000 0.219 299 A C 2.282 179.739 177.584 -0.213 0.000 1.176 299 A CA 1.928 53.903 52.037 -0.103 0.000 0.631 299 A CB -0.813 18.139 19.000 -0.079 0.000 0.814 299 A HN 0.394 nan 8.150 nan 0.000 0.446 300 A N -1.065 121.606 122.820 -0.248 0.000 1.970 300 A HA -0.084 4.236 4.320 0.000 0.000 0.216 300 A C 2.089 179.572 177.584 -0.169 0.000 1.170 300 A CA 1.361 53.209 52.037 -0.315 0.000 0.645 300 A CB -0.400 18.291 19.000 -0.514 0.000 0.816 300 A HN 0.636 nan 8.150 nan 0.000 0.447 301 Q N -0.387 119.350 119.800 -0.106 0.000 2.020 301 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 301 Q C 2.476 178.395 176.000 -0.135 0.000 0.982 301 Q CA 1.503 57.263 55.803 -0.072 0.000 0.838 301 Q CB -0.410 28.299 28.738 -0.047 0.000 0.899 301 Q HN 0.652 nan 8.270 nan 0.000 0.423 302 A N 1.076 123.775 122.820 -0.203 0.000 1.908 302 A HA -0.172 4.148 4.320 0.000 0.000 0.218 302 A C 2.241 179.496 177.584 -0.548 0.000 1.181 302 A CA 1.819 53.671 52.037 -0.308 0.000 0.627 302 A CB -0.836 17.980 19.000 -0.306 0.000 0.818 302 A HN 0.417 nan 8.150 nan 0.000 0.445 303 A N -1.687 120.728 122.820 -0.676 0.000 2.119 303 A HA 0.377 4.697 4.320 0.000 0.000 0.216 303 A C 1.878 179.344 177.584 -0.196 0.000 1.152 303 A CA 1.308 53.031 52.037 -0.523 0.000 0.708 303 A CB -1.101 17.721 19.000 -0.298 0.000 0.805 303 A HN 2.016 nan 8.150 nan 0.000 0.460 304 G N -0.647 108.058 108.800 -0.160 0.000 2.295 304 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 304 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 304 G C -0.124 174.769 174.900 -0.010 0.000 1.055 304 G CA 0.590 45.654 45.100 -0.060 0.000 0.922 304 G HN 0.835 nan 8.290 nan 0.000 0.503 305 N N -2.047 116.646 118.700 -0.013 0.000 3.533 305 N HA 0.208 4.948 4.740 0.000 0.000 0.229 305 N C -1.500 174.003 175.510 -0.012 0.000 1.418 305 N CA -0.651 52.430 53.050 0.052 0.000 0.880 305 N CB 0.465 38.969 38.487 0.027 0.000 1.415 305 N HN 0.058 nan 8.380 nan 0.000 0.491 306 W N 1.615 122.902 121.300 -0.021 0.000 2.159 306 W HA 0.392 5.053 4.660 0.001 0.000 0.375 306 W C 0.281 176.905 176.519 0.175 0.000 0.794 306 W CA -0.258 57.074 57.345 -0.021 0.000 2.716 306 W CB 0.137 29.536 29.460 -0.102 0.000 1.583 306 W HN 0.270 nan 8.180 nan 0.000 0.702 307 R N -0.120 120.462 120.500 0.136 0.000 2.474 307 R HA 0.396 4.736 4.340 0.000 0.000 0.295 307 R C 0.770 177.153 176.300 0.139 0.000 0.980 307 R CA -0.147 56.042 56.100 0.148 0.000 0.934 307 R CB 1.216 31.567 30.300 0.084 0.000 1.101 307 R HN 0.054 nan 8.270 nan 0.000 0.469 308 V N 2.847 122.782 119.914 0.034 0.000 2.295 308 V HA -0.185 3.936 4.120 0.000 0.000 0.246 308 V C 1.863 177.926 176.094 -0.052 0.000 1.049 308 V CA 2.183 64.399 62.300 -0.140 0.000 1.024 308 V CB -0.603 30.993 31.823 -0.378 0.000 0.648 308 V HN 0.835 nan 8.190 nan 0.000 0.447 309 E N 0.863 121.052 120.200 -0.018 0.000 2.051 309 E HA -0.232 4.118 4.350 0.000 0.000 0.192 309 E C 1.751 178.376 176.600 0.041 0.000 0.991 309 E CA 1.849 58.255 56.400 0.011 0.000 0.799 309 E CB -0.454 29.256 29.700 0.017 0.000 0.748 309 E HN 0.613 nan 8.360 nan 0.000 0.449 310 D N -0.344 120.087 120.400 0.052 0.000 2.092 310 D HA -0.148 4.492 4.640 0.000 0.000 0.193 310 D C 2.049 178.421 176.300 0.119 0.000 0.994 310 D CA 1.773 55.824 54.000 0.086 0.000 0.828 310 D CB -0.448 40.382 40.800 0.049 0.000 0.963 310 D HN 0.168 nan 8.370 nan 0.000 0.450 311 V N 0.406 120.344 119.914 0.041 0.000 2.427 311 V HA -0.218 3.902 4.120 0.000 0.000 0.248 311 V C 2.531 178.638 176.094 0.021 0.000 1.051 311 V CA 1.463 63.764 62.300 0.002 0.000 1.048 311 V CB -0.527 31.274 31.823 -0.035 0.000 0.666 311 V HN 0.164 nan 8.190 nan 0.000 0.456 312 Q N 0.264 120.066 119.800 0.005 0.000 2.050 312 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 312 Q C 2.495 178.489 176.000 -0.010 0.000 0.980 312 Q CA 1.989 57.767 55.803 -0.042 0.000 0.840 312 Q CB -0.224 28.516 28.738 0.003 0.000 0.898 312 Q HN 0.626 nan 8.270 nan 0.000 0.424 313 R N -0.753 119.779 120.500 0.053 0.000 2.139 313 R HA -0.224 4.116 4.340 0.000 0.000 0.243 313 R C 1.154 177.399 176.300 -0.091 0.000 1.145 313 R CA 2.145 58.255 56.100 0.016 0.000 0.976 313 R CB -0.250 30.010 30.300 -0.066 0.000 0.866 313 R HN 0.433 nan 8.270 nan 0.000 0.449 314 H N -0.244 118.820 119.070 -0.011 0.000 2.544 314 H HA 0.068 4.624 4.556 0.001 0.000 0.269 314 H C 1.735 177.015 175.328 -0.079 0.000 0.970 314 H CA 0.522 56.555 56.048 -0.025 0.000 1.219 314 H CB 0.267 30.006 29.762 -0.039 0.000 1.421 314 H HN 0.066 nan 8.280 nan 0.000 0.555 315 L N 0.403 121.553 121.223 -0.122 0.000 2.013 315 L HA -0.257 4.083 4.340 0.000 0.000 0.212 315 L C 1.000 177.708 176.870 -0.270 0.000 1.073 315 L CA 2.074 56.736 54.840 -0.296 0.000 0.753 315 L CB -0.620 41.081 42.059 -0.597 0.000 0.890 315 L HN 0.372 nan 8.230 nan 0.000 0.432 316 Y N -0.752 119.590 120.300 0.070 0.000 2.578 316 Y HA -0.034 4.516 4.550 0.000 0.000 0.297 316 Y C 1.719 177.646 175.900 0.045 0.000 1.176 316 Y CA 0.152 58.290 58.100 0.064 0.000 1.315 316 Y CB -0.342 38.151 38.460 0.056 0.000 1.031 316 Y HN 0.245 nan 8.280 nan 0.000 0.524 317 D N -0.165 120.315 120.400 0.133 0.000 2.398 317 D HA 0.218 4.858 4.640 0.000 0.000 0.210 317 D C 0.048 176.392 176.300 0.073 0.000 1.094 317 D CA 0.338 54.395 54.000 0.095 0.000 0.839 317 D CB 0.578 41.422 40.800 0.072 0.000 0.963 317 D HN 0.248 nan 8.370 nan 0.000 0.506 318 I N 1.102 121.709 120.570 0.063 0.000 2.377 318 I HA 0.207 4.378 4.170 0.000 0.000 0.293 318 I C -0.565 175.565 176.117 0.023 0.000 0.987 318 I CA -0.703 60.622 61.300 0.042 0.000 1.185 318 I CB 1.653 39.675 38.000 0.038 0.000 1.341 318 I HN -0.367 nan 8.210 nan 0.000 0.455 319 D N 6.754 127.155 120.400 0.001 0.000 2.256 319 D HA 0.466 5.106 4.640 0.000 0.000 0.240 319 D C -0.497 175.771 176.300 -0.053 0.000 1.062 319 D CA -0.274 53.705 54.000 -0.035 0.000 0.832 319 D CB 1.704 42.486 40.800 -0.030 0.000 1.135 319 D HN 0.153 nan 8.370 nan 0.000 0.484 320 I N 1.511 122.017 120.570 -0.106 0.000 2.392 320 I HA 0.187 4.357 4.170 0.000 0.000 0.295 320 I C 0.107 176.147 176.117 -0.129 0.000 0.985 320 I CA -0.409 60.835 61.300 -0.094 0.000 1.221 320 I CB 1.609 39.571 38.000 -0.064 0.000 1.366 320 I HN 0.347 nan 8.210 nan 0.000 0.467 321 D N 5.677 126.035 120.400 -0.070 0.000 2.564 321 D HA 0.370 5.011 4.640 0.000 0.000 0.226 321 D C 0.125 176.395 176.300 -0.049 0.000 1.149 321 D CA -0.080 53.880 54.000 -0.067 0.000 0.994 321 D CB 0.945 41.725 40.800 -0.033 0.000 1.029 321 D HN 0.615 nan 8.370 nan 0.000 0.517 322 A N 3.212 125.965 122.820 -0.111 0.000 2.366 322 A HA 0.309 4.629 4.320 0.000 0.000 0.249 322 A C -1.352 176.156 177.584 -0.128 0.000 1.084 322 A CA -0.908 51.074 52.037 -0.093 0.000 0.794 322 A CB 0.386 19.235 19.000 -0.252 0.000 1.034 322 A HN 0.242 nan 8.150 nan 0.000 0.491 323 P HA -0.240 nan 4.420 nan 0.000 0.218 323 P C 1.273 178.480 177.300 -0.156 0.000 1.146 323 P CA 1.981 64.908 63.100 -0.288 0.000 0.813 323 P CB 0.110 31.302 31.700 -0.846 0.000 0.778 324 Q N -1.711 117.971 119.800 -0.197 0.000 2.212 324 Q HA 0.245 4.585 4.340 0.000 0.000 0.199 324 Q C 0.972 176.943 176.000 -0.048 0.000 0.950 324 Q CA 0.982 56.778 55.803 -0.012 0.000 0.863 324 Q CB -0.054 28.640 28.738 -0.072 0.000 0.944 324 Q HN 0.119 nan 8.270 nan 0.000 0.465 325 G N 0.515 109.254 108.800 -0.102 0.000 2.356 325 G HA2 0.157 4.117 3.960 0.000 0.000 0.288 325 G HA3 0.157 4.117 3.960 0.000 0.000 0.288 325 G C -3.164 171.653 174.900 -0.138 0.000 1.302 325 G CA -0.697 44.348 45.100 -0.093 0.000 0.887 325 G HN 0.004 nan 8.290 nan 0.000 0.521 326 P HA 0.493 nan 4.420 nan 0.000 0.275 326 P C -0.052 177.111 177.300 -0.228 0.000 1.228 326 P CA -0.031 62.978 63.100 -0.151 0.000 0.786 326 P CB 1.566 33.209 31.700 -0.095 0.000 0.927 327 V N 0.345 120.057 119.914 -0.335 0.000 3.102 327 V HA 0.884 5.004 4.120 0.000 0.000 0.312 327 V C -0.427 175.444 176.094 -0.372 0.000 1.135 327 V CA -1.118 60.890 62.300 -0.487 0.000 1.022 327 V CB 2.223 33.380 31.823 -1.109 0.000 1.056 327 V HN 0.796 nan 8.190 nan 0.000 0.436 328 R N 0.569 120.899 120.500 -0.284 0.000 2.690 328 R HA 0.762 5.102 4.340 0.000 0.000 0.269 328 R C -2.487 173.832 176.300 0.031 0.000 1.037 328 R CA -0.576 55.467 56.100 -0.095 0.000 0.877 328 R CB 2.397 32.684 30.300 -0.022 0.000 1.255 328 R HN 0.688 nan 8.270 nan 0.000 0.467 329 V N 3.172 123.185 119.914 0.164 0.000 2.357 329 V HA 0.302 4.422 4.120 0.000 0.000 0.284 329 V C -0.313 176.000 176.094 0.366 0.000 1.018 329 V CA -0.768 61.714 62.300 0.302 0.000 0.841 329 V CB 1.500 33.519 31.823 0.326 0.000 0.991 329 V HN 0.684 nan 8.190 nan 0.000 0.437 330 E N 4.035 124.420 120.200 0.307 0.000 2.366 330 E HA 0.075 4.425 4.350 0.000 0.000 0.266 330 E C 0.824 177.531 176.600 0.179 0.000 1.015 330 E CA -0.148 56.385 56.400 0.222 0.000 0.906 330 E CB 1.238 31.048 29.700 0.183 0.000 0.979 330 E HN 0.515 nan 8.360 nan 0.000 0.443 331 R N 2.817 123.261 120.500 -0.093 0.000 2.276 331 R HA -0.125 4.215 4.340 0.000 0.000 0.203 331 R C 1.850 178.021 176.300 -0.215 0.000 1.017 331 R CA 1.012 56.763 56.100 -0.582 0.000 1.010 331 R CB 0.226 30.063 30.300 -0.770 0.000 0.900 331 R HN 0.546 nan 8.270 nan 0.000 0.469 332 Q N -0.110 119.655 119.800 -0.058 0.000 2.378 332 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 332 Q C 0.226 176.237 176.000 0.019 0.000 0.954 332 Q CA 1.373 57.152 55.803 -0.039 0.000 0.901 332 Q CB 0.228 28.939 28.738 -0.044 0.000 0.981 332 Q HN 0.337 nan 8.270 nan 0.000 0.483 333 N N -1.831 116.986 118.700 0.195 0.000 1.997 333 N HA 0.060 4.800 4.740 0.000 0.000 0.225 333 N C -0.727 175.224 175.510 0.736 0.000 1.383 333 N CA 0.140 53.433 53.050 0.405 0.000 0.770 333 N CB -0.019 38.564 38.487 0.160 0.000 1.178 333 N HN 0.072 nan 8.380 nan 0.000 0.515 334 N N -0.535 118.507 118.700 0.571 0.000 2.753 334 N HA -0.189 4.551 4.740 0.000 0.000 0.251 334 N C -1.034 174.776 175.510 0.501 0.000 1.097 334 N CA 1.126 54.495 53.050 0.531 0.000 0.786 334 N CB -1.625 37.106 38.487 0.407 0.000 1.137 334 N HN 0.626 nan 8.380 nan 0.000 0.566 335 H N -1.158 118.128 119.070 0.359 0.000 2.585 335 H HA 0.716 5.273 4.556 0.000 0.000 0.338 335 H C 0.209 175.727 175.328 0.316 0.000 1.295 335 H CA -0.153 56.098 56.048 0.339 0.000 1.356 335 H CB 1.007 30.905 29.762 0.227 0.000 1.736 335 H HN -0.039 nan 8.280 nan 0.000 0.629 336 S N 0.270 116.223 115.700 0.420 0.000 2.532 336 S HA 0.448 4.918 4.470 0.000 0.000 0.301 336 S C -0.415 174.316 174.600 0.219 0.000 1.083 336 S CA -1.029 57.368 58.200 0.328 0.000 1.025 336 S CB 1.375 64.846 63.200 0.452 0.000 1.056 336 S HN 0.351 nan 8.310 nan 0.000 0.494 337 R N 1.900 122.469 120.500 0.115 0.000 2.267 337 R HA 0.455 4.795 4.340 0.000 0.000 0.319 337 R C -0.859 175.456 176.300 0.026 0.000 1.067 337 R CA 0.009 56.152 56.100 0.072 0.000 0.936 337 R CB -0.012 30.304 30.300 0.028 0.000 1.006 337 R HN 0.492 nan 8.270 nan 0.000 0.452 338 L N 0.893 122.155 121.223 0.065 0.000 2.350 338 L HA 0.409 4.749 4.340 0.000 0.000 0.260 338 L C 0.083 176.972 176.870 0.031 0.000 1.015 338 L CA -0.913 53.953 54.840 0.044 0.000 0.821 338 L CB 2.371 44.511 42.059 0.136 0.000 1.370 338 L HN 0.529 nan 8.230 nan 0.000 0.416 339 S N 0.067 115.763 115.700 -0.007 0.000 2.669 339 S HA 0.511 4.982 4.470 0.000 0.000 0.270 339 S C -0.321 174.271 174.600 -0.013 0.000 1.225 339 S CA -0.532 57.649 58.200 -0.032 0.000 0.991 339 S CB 1.592 64.752 63.200 -0.065 0.000 0.987 339 S HN 0.563 nan 8.310 nan 0.000 0.552 340 S N 0.213 115.879 115.700 -0.058 0.000 2.619 340 S HA 0.578 5.048 4.470 0.000 0.000 0.280 340 S C -1.299 173.290 174.600 -0.019 0.000 1.150 340 S CA -0.830 57.381 58.200 0.017 0.000 0.978 340 S CB 0.578 63.828 63.200 0.082 0.000 1.041 340 S HN 0.612 nan 8.310 nan 0.000 0.485 341 R N 3.304 123.880 120.500 0.126 0.000 2.686 341 R HA 0.602 4.942 4.340 0.000 0.000 0.286 341 R C -1.001 175.527 176.300 0.380 0.000 0.969 341 R CA -0.694 55.530 56.100 0.206 0.000 0.898 341 R CB 1.855 32.305 30.300 0.250 0.000 1.183 341 R HN 0.573 nan 8.270 nan 0.000 0.456 342 I N 2.498 123.267 120.570 0.332 0.000 2.390 342 I HA 0.388 4.558 4.170 0.000 0.000 0.283 342 I C -0.111 175.980 176.117 -0.044 0.000 1.016 342 I CA -0.504 60.844 61.300 0.081 0.000 1.151 342 I CB 1.616 39.458 38.000 -0.262 0.000 1.293 342 I HN 0.647 nan 8.210 nan 0.000 0.458 343 A N 5.573 128.284 122.820 -0.180 0.000 2.281 343 A HA 0.736 5.056 4.320 0.000 0.000 0.329 343 A C -0.598 176.858 177.584 -0.212 0.000 1.122 343 A CA -0.478 51.361 52.037 -0.331 0.000 0.850 343 A CB 1.532 19.947 19.000 -0.975 0.000 1.207 343 A HN 0.716 nan 8.150 nan 0.000 0.495 344 E N 0.542 120.640 120.200 -0.170 0.000 2.256 344 E HA 0.542 4.893 4.350 0.000 0.000 0.268 344 E C -1.229 175.240 176.600 -0.218 0.000 0.877 344 E CA -0.531 55.794 56.400 -0.126 0.000 0.757 344 E CB 1.223 30.915 29.700 -0.014 0.000 1.183 344 E HN 0.576 nan 8.360 nan 0.000 0.418 345 I N 3.014 123.404 120.570 -0.300 0.000 2.529 345 I HA 0.106 4.276 4.170 0.000 0.000 0.284 345 I C 0.526 176.521 176.117 -0.204 0.000 1.082 345 I CA -0.375 60.680 61.300 -0.408 0.000 1.406 345 I CB 0.522 38.206 38.000 -0.526 0.000 1.405 345 I HN 0.511 nan 8.210 nan 0.000 0.548 346 D N 3.466 123.760 120.400 -0.176 0.000 2.361 346 D HA 0.133 4.774 4.640 0.000 0.000 0.239 346 D C 0.873 177.132 176.300 -0.068 0.000 1.200 346 D CA 0.057 54.004 54.000 -0.089 0.000 0.915 346 D CB 1.161 41.923 40.800 -0.064 0.000 1.170 346 D HN 0.638 nan 8.370 nan 0.000 0.444 347 A N 1.872 124.671 122.820 -0.036 0.000 2.119 347 A HA -0.109 4.211 4.320 0.000 0.000 0.217 347 A C 1.798 179.370 177.584 -0.020 0.000 1.153 347 A CA 1.029 53.053 52.037 -0.022 0.000 0.692 347 A CB -0.128 18.867 19.000 -0.008 0.000 0.799 347 A HN 0.451 nan 8.150 nan 0.000 0.458 348 R N -1.107 119.379 120.500 -0.023 0.000 2.507 348 R HA 0.281 4.621 4.340 0.000 0.000 0.298 348 R C 0.925 177.214 176.300 -0.018 0.000 0.999 348 R CA 0.626 56.718 56.100 -0.014 0.000 1.082 348 R CB -0.229 30.068 30.300 -0.004 0.000 1.246 348 R HN 0.599 nan 8.270 nan 0.000 0.553 349 G N 0.563 109.333 108.800 -0.049 0.000 2.136 349 G HA2 -0.232 3.729 3.960 0.000 0.000 0.242 349 G HA3 -0.232 3.729 3.960 0.000 0.000 0.242 349 G C -0.124 174.737 174.900 -0.066 0.000 0.989 349 G CA 0.257 45.317 45.100 -0.067 0.000 0.682 349 G HN 0.179 nan 8.290 nan 0.000 0.522 350 V N 0.626 120.500 119.914 -0.066 0.000 2.532 350 V HA 0.671 4.791 4.120 0.000 0.000 0.295 350 V C 0.394 176.431 176.094 -0.096 0.000 1.041 350 V CA -0.859 61.447 62.300 0.009 0.000 0.926 350 V CB 1.340 33.180 31.823 0.028 0.000 0.992 350 V HN 0.179 nan 8.190 nan 0.000 0.457 351 F N 3.041 122.928 119.950 -0.105 0.000 2.444 351 F HA 0.337 4.864 4.527 0.001 0.000 0.360 351 F C 0.807 176.465 175.800 -0.237 0.000 1.106 351 F CA -0.210 57.640 58.000 -0.249 0.000 1.170 351 F CB 0.601 39.334 39.000 -0.444 0.000 1.113 351 F HN 0.358 nan 8.300 nan 0.000 0.521 352 Q N 3.886 123.616 119.800 -0.116 0.000 2.456 352 Q HA 0.239 4.579 4.340 0.000 0.000 0.234 352 Q C -0.284 175.663 176.000 -0.088 0.000 1.061 352 Q CA -0.491 55.267 55.803 -0.074 0.000 0.896 352 Q CB 1.277 29.986 28.738 -0.047 0.000 1.233 352 Q HN 0.379 nan 8.270 nan 0.000 0.506 353 V N 3.845 123.712 119.914 -0.079 0.000 2.720 353 V HA -0.114 4.006 4.120 0.000 0.000 0.307 353 V C 1.487 177.600 176.094 0.032 0.000 1.071 353 V CA 0.760 63.038 62.300 -0.038 0.000 1.199 353 V CB 0.385 32.218 31.823 0.017 0.000 0.900 353 V HN 0.639 nan 8.190 nan 0.000 0.494 354 R N 2.362 122.916 120.500 0.091 0.000 2.310 354 R HA 0.167 4.507 4.340 0.000 0.000 0.199 354 R C -0.138 176.354 176.300 0.321 0.000 0.891 354 R CA 0.208 56.422 56.100 0.191 0.000 1.060 354 R CB 0.731 31.185 30.300 0.256 0.000 1.188 354 R HN 0.753 nan 8.270 nan 0.000 0.607 355 W N 0.924 122.275 121.300 0.086 0.000 3.083 355 W HA 0.431 5.091 4.660 0.000 0.000 0.333 355 W C -1.733 174.821 176.519 0.058 0.000 1.217 355 W CA -0.566 56.845 57.345 0.110 0.000 1.170 355 W CB 1.299 30.877 29.460 0.197 0.000 1.437 355 W HN -0.202 nan 8.180 nan 0.000 0.557 356 Q N 3.018 122.244 119.800 -0.958 0.000 2.320 356 Q HA 0.404 4.744 4.340 0.000 0.000 0.272 356 Q C -0.936 174.186 176.000 -1.463 0.000 1.023 356 Q CA -0.642 54.581 55.803 -0.967 0.000 0.855 356 Q CB 2.064 30.558 28.738 -0.407 0.000 1.367 356 Q HN 0.564 nan 8.270 nan 0.000 0.406 357 S N 3.073 117.999 115.700 -1.290 0.000 2.533 357 S HA 0.175 4.645 4.470 0.000 0.000 0.282 357 S C -1.901 172.531 174.600 -0.278 0.000 1.304 357 S CA -0.695 57.079 58.200 -0.709 0.000 1.063 357 S CB 0.830 63.838 63.200 -0.320 0.000 0.881 357 S HN 0.610 nan 8.310 nan 0.000 0.493 358 P HA -0.116 nan 4.420 nan 0.000 0.218 358 P C 0.326 177.630 177.300 0.007 0.000 1.146 358 P CA 1.609 64.711 63.100 0.004 0.000 0.820 358 P CB 0.029 31.791 31.700 0.104 0.000 0.778 359 E N -3.880 116.342 120.200 0.036 0.000 2.437 359 E HA 0.448 4.798 4.350 0.000 0.000 0.280 359 E C -3.199 173.428 176.600 0.045 0.000 1.044 359 E CA -2.553 53.866 56.400 0.030 0.000 0.826 359 E CB 0.591 30.323 29.700 0.052 0.000 1.358 359 E HN -0.312 nan 8.360 nan 0.000 0.459 360 P HA 0.138 nan 4.420 nan 0.000 0.268 360 P C -0.630 176.728 177.300 0.098 0.000 1.205 360 P CA 0.067 63.188 63.100 0.036 0.000 0.771 360 P CB 0.391 32.094 31.700 0.006 0.000 0.858 361 I N 3.262 123.911 120.570 0.130 0.000 2.371 361 I HA 0.181 4.351 4.170 0.000 0.000 0.290 361 I C 1.249 177.457 176.117 0.152 0.000 1.028 361 I CA -0.487 60.931 61.300 0.195 0.000 1.345 361 I CB 0.416 38.554 38.000 0.230 0.000 1.407 361 I HN 0.188 nan 8.210 nan 0.000 0.501 362 R N 7.151 127.735 120.500 0.140 0.000 2.643 362 R HA 0.228 4.568 4.340 0.000 0.000 0.270 362 R C -2.238 174.135 176.300 0.122 0.000 1.061 362 R CA -1.315 54.854 56.100 0.115 0.000 1.107 362 R CB 0.256 30.609 30.300 0.089 0.000 0.999 362 R HN 0.377 nan 8.270 nan 0.000 0.460 363 P HA 0.062 nan 4.420 nan 0.000 0.280 363 P C -0.923 176.381 177.300 0.007 0.000 1.244 363 P CA -0.092 63.072 63.100 0.108 0.000 0.784 363 P CB 0.891 32.716 31.700 0.207 0.000 0.913 364 D N 4.365 124.738 120.400 -0.044 0.000 2.405 364 D HA 0.174 4.814 4.640 0.000 0.000 0.264 364 D C -1.371 174.806 176.300 -0.205 0.000 1.240 364 D CA -2.197 51.743 54.000 -0.099 0.000 0.893 364 D CB 0.818 41.594 40.800 -0.039 0.000 1.198 364 D HN 0.131 nan 8.370 nan 0.000 0.514 365 P HA -0.179 nan 4.420 nan 0.000 0.218 365 P C 0.391 177.334 177.300 -0.595 0.000 1.148 365 P CA 0.563 63.394 63.100 -0.449 0.000 0.822 365 P CB 0.109 31.441 31.700 -0.613 0.000 0.784 366 Y N 1.781 121.744 120.300 -0.561 0.000 2.650 366 Y HA 0.254 4.805 4.550 0.001 0.000 0.343 366 Y C -0.111 175.517 175.900 -0.453 0.000 1.078 366 Y CA -0.773 56.942 58.100 -0.641 0.000 1.356 366 Y CB -0.178 38.155 38.460 -0.211 0.000 1.204 366 Y HN -0.346 nan 8.280 nan 0.000 0.508 367 V N 7.191 126.624 119.914 -0.801 0.000 2.370 367 V HA 0.101 4.221 4.120 0.000 0.000 0.257 367 V C -0.147 175.826 176.094 -0.202 0.000 1.064 367 V CA -0.470 61.621 62.300 -0.348 0.000 0.975 367 V CB 0.292 31.969 31.823 -0.244 0.000 1.067 367 V HN 0.432 nan 8.190 nan 0.000 0.485 368 V N 6.113 125.906 119.914 -0.202 0.000 2.277 368 V HA 0.134 4.255 4.120 0.000 0.000 0.269 368 V C 1.096 177.023 176.094 -0.279 0.000 1.036 368 V CA 0.122 62.265 62.300 -0.262 0.000 0.821 368 V CB 1.300 32.940 31.823 -0.305 0.000 1.052 368 V HN 0.704 nan 8.190 nan 0.000 0.462 369 V N 5.846 125.652 119.914 -0.180 0.000 2.370 369 V HA -0.280 3.840 4.120 0.000 0.000 0.252 369 V C 2.366 178.409 176.094 -0.086 0.000 1.068 369 V CA 2.978 65.214 62.300 -0.105 0.000 1.061 369 V CB -0.558 31.238 31.823 -0.045 0.000 0.656 369 V HN 1.100 nan 8.190 nan 0.000 0.455 370 H N -1.099 117.953 119.070 -0.031 0.000 2.462 370 H HA -0.049 4.507 4.556 0.000 0.000 0.292 370 H C 1.585 176.904 175.328 -0.015 0.000 1.049 370 H CA 1.496 57.528 56.048 -0.027 0.000 1.334 370 H CB -0.456 29.288 29.762 -0.030 0.000 1.404 370 H HN 0.535 nan 8.280 nan 0.000 0.544 371 N N 0.463 119.141 118.700 -0.038 0.000 2.370 371 N HA 0.095 4.835 4.740 0.000 0.000 0.198 371 N C -0.611 174.901 175.510 0.003 0.000 1.156 371 N CA -0.302 52.779 53.050 0.051 0.000 0.839 371 N CB 0.319 38.799 38.487 -0.012 0.000 0.989 371 N HN 0.086 nan 8.380 nan 0.000 0.468 372 L N 1.035 122.255 121.223 -0.005 0.000 2.357 372 L HA 0.211 4.551 4.340 0.000 0.000 0.273 372 L C -0.200 176.660 176.870 -0.018 0.000 1.080 372 L CA -0.577 54.268 54.840 0.009 0.000 0.803 372 L CB 0.770 42.849 42.059 0.033 0.000 1.174 372 L HN 0.077 nan 8.230 nan 0.000 0.443 373 D N 1.761 122.123 120.400 -0.064 0.000 2.414 373 D HA 0.136 4.776 4.640 0.000 0.000 0.242 373 D C -0.757 175.359 176.300 -0.306 0.000 1.129 373 D CA 0.103 53.965 54.000 -0.229 0.000 0.885 373 D CB 0.610 41.166 40.800 -0.405 0.000 1.198 373 D HN 0.363 nan 8.370 nan 0.000 0.437 374 D N 0.857 121.077 120.400 -0.299 0.000 2.303 374 D HA 0.250 4.890 4.640 0.000 0.000 0.236 374 D C -0.160 175.928 176.300 -0.354 0.000 1.068 374 D CA -0.450 53.438 54.000 -0.187 0.000 0.830 374 D CB 0.589 41.380 40.800 -0.016 0.000 1.109 374 D HN 0.237 nan 8.370 nan 0.000 0.496 375 W N 0.000 121.323 121.300 0.039 0.000 2.388 375 W HA 0.000 4.660 4.660 0.000 0.000 0.303 375 W CA 0.000 57.346 57.345 0.002 0.000 1.226 375 W CB 0.000 29.426 29.460 -0.056 0.000 1.126 375 W HN 0.000 nan 8.180 nan 0.000 0.535