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 1ecq_1_B DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DAGGRGLQTF DATA SEQUENCE DLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSNNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.842 175.800 0.070 0.000 0.967 5 F CA 0.000 58.040 58.000 0.066 0.000 1.383 5 F CB 0.000 39.027 39.000 0.045 0.000 1.145 6 T N 0.515 115.155 114.554 0.144 0.000 2.898 6 T HA 0.529 4.889 4.350 0.016 0.000 0.301 6 T C 0.548 175.223 174.700 -0.042 0.000 1.049 6 T CA 0.409 62.542 62.100 0.056 0.000 1.095 6 T CB 0.335 69.205 68.868 0.004 0.000 0.976 6 T HN 0.011 nan 8.240 nan 0.000 0.539 7 T N 5.293 119.787 114.554 -0.099 0.000 2.767 7 T HA 0.575 4.934 4.350 0.016 0.000 0.284 7 T C -2.298 172.251 174.700 -0.252 0.000 0.973 7 T CA -0.815 61.128 62.100 -0.262 0.000 0.996 7 T CB 1.231 70.037 68.868 -0.104 0.000 0.927 7 T HN 0.534 nan 8.240 nan 0.000 0.456 8 P HA 0.335 nan 4.420 nan 0.000 0.272 8 P C -0.736 176.483 177.300 -0.136 0.000 1.230 8 P CA -0.558 62.400 63.100 -0.237 0.000 0.788 8 P CB 0.610 32.142 31.700 -0.279 0.000 0.949 9 V N 2.285 122.144 119.914 -0.091 0.000 2.628 9 V HA 0.271 4.401 4.120 0.016 0.000 0.306 9 V C -0.377 175.697 176.094 -0.033 0.000 1.045 9 V CA -1.096 61.175 62.300 -0.048 0.000 0.905 9 V CB 2.163 33.965 31.823 -0.036 0.000 0.997 9 V HN 0.242 nan 8.190 nan 0.000 0.436 10 V N 6.415 126.322 119.914 -0.011 0.000 2.540 10 V HA 0.140 4.269 4.120 0.016 0.000 0.297 10 V C 1.590 177.683 176.094 -0.003 0.000 1.024 10 V CA 1.235 63.535 62.300 -0.001 0.000 1.105 10 V CB 0.896 32.729 31.823 0.016 0.000 0.938 10 V HN 1.156 nan 8.190 nan 0.000 0.482 11 T N 1.321 115.873 114.554 -0.004 0.000 3.042 11 T HA 0.289 4.649 4.350 0.016 0.000 0.245 11 T C 0.440 175.141 174.700 0.001 0.000 1.029 11 T CA 0.021 62.119 62.100 -0.004 0.000 1.120 11 T CB 0.489 69.352 68.868 -0.009 0.000 0.917 11 T HN 0.603 nan 8.240 nan 0.000 0.467 12 E N -0.013 120.189 120.200 0.003 0.000 2.390 12 E HA 0.607 4.966 4.350 0.016 0.000 0.277 12 E C -1.729 174.874 176.600 0.004 0.000 0.939 12 E CA -0.757 55.644 56.400 0.002 0.000 0.769 12 E CB 2.889 32.589 29.700 -0.001 0.000 1.251 12 E HN 0.324 nan 8.360 nan 0.000 0.450 13 M N 2.421 122.022 119.600 0.002 0.000 2.484 13 M HA 0.386 4.876 4.480 0.016 0.000 0.289 13 M C -2.189 174.105 176.300 -0.011 0.000 1.206 13 M CA -0.300 55.001 55.300 0.001 0.000 0.892 13 M CB 2.433 35.040 32.600 0.012 0.000 1.712 13 M HN 0.573 nan 8.290 nan 0.000 0.462 14 Q N 2.742 122.530 119.800 -0.020 0.000 2.472 14 Q HA 0.639 4.989 4.340 0.016 0.000 0.281 14 Q C -2.387 173.583 176.000 -0.049 0.000 0.997 14 Q CA -0.807 54.974 55.803 -0.037 0.000 0.828 14 Q CB 3.016 31.726 28.738 -0.047 0.000 1.443 14 Q HN 0.750 nan 8.270 nan 0.000 0.390 15 V N 4.578 124.453 119.914 -0.066 0.000 2.555 15 V HA 0.703 4.833 4.120 0.016 0.000 0.302 15 V C -1.329 174.685 176.094 -0.133 0.000 1.038 15 V CA -0.498 61.754 62.300 -0.080 0.000 0.887 15 V CB 1.568 33.352 31.823 -0.065 0.000 0.991 15 V HN 0.756 nan 8.190 nan 0.000 0.434 16 I N 7.679 128.154 120.570 -0.158 0.000 2.468 16 I HA 0.443 4.623 4.170 0.016 0.000 0.285 16 I C -2.668 173.292 176.117 -0.263 0.000 1.039 16 I CA -2.026 59.123 61.300 -0.251 0.000 1.074 16 I CB 2.320 40.156 38.000 -0.272 0.000 1.228 16 I HN 0.448 nan 8.210 nan 0.000 0.436 17 P HA 0.174 nan 4.420 nan 0.000 0.276 17 P C -0.518 176.462 177.300 -0.533 0.000 1.243 17 P CA -0.035 62.688 63.100 -0.629 0.000 0.768 17 P CB 1.152 32.210 31.700 -1.071 0.000 0.856 18 V N 0.216 119.876 119.914 -0.422 0.000 3.160 18 V HA 1.007 5.137 4.120 0.016 0.000 0.310 18 V C -0.998 175.085 176.094 -0.018 0.000 1.181 18 V CA -1.387 60.825 62.300 -0.147 0.000 1.047 18 V CB 1.769 33.511 31.823 -0.134 0.000 1.068 18 V HN 0.668 nan 8.190 nan 0.000 0.441 19 A N 0.151 122.972 122.820 0.002 0.000 2.569 19 A HA 1.082 5.412 4.320 0.016 0.000 0.290 19 A C -0.129 177.354 177.584 -0.169 0.000 1.136 19 A CA -0.180 51.773 52.037 -0.139 0.000 0.710 19 A CB 1.541 20.476 19.000 -0.109 0.000 1.303 19 A HN 2.328 nan 8.150 nan 0.000 0.413 20 G N -0.840 107.643 108.800 -0.528 0.000 2.827 20 G HA2 0.626 4.596 3.960 0.016 0.000 0.296 20 G HA3 0.626 4.596 3.960 0.016 0.000 0.296 20 G C -1.353 173.482 174.900 -0.109 0.000 1.362 20 G CA -0.643 44.343 45.100 -0.189 0.000 0.809 20 G HN 0.797 nan 8.290 nan 0.000 0.522 21 H N -0.136 119.128 119.070 0.322 0.000 2.479 21 H HA 0.573 5.139 4.556 0.016 0.000 0.335 21 H C -1.193 174.311 175.328 0.294 0.000 1.142 21 H CA -0.279 55.926 56.048 0.262 0.000 1.234 21 H CB 2.479 32.318 29.762 0.128 0.000 1.503 21 H HN 0.450 nan 8.280 nan 0.000 0.510 22 D N 0.180 120.719 120.400 0.231 0.000 2.581 22 D HA 0.237 4.887 4.640 0.016 0.000 0.232 22 D C -0.507 175.763 176.300 -0.050 0.000 1.143 22 D CA -0.434 53.618 54.000 0.086 0.000 0.881 22 D CB 2.180 43.025 40.800 0.074 0.000 1.500 22 D HN 0.358 nan 8.370 nan 0.000 0.458 23 S N 0.763 116.361 115.700 -0.169 0.000 2.634 23 S HA 0.209 4.689 4.470 0.016 0.000 0.261 23 S C 0.680 175.075 174.600 -0.342 0.000 1.271 23 S CA -0.556 57.495 58.200 -0.247 0.000 0.985 23 S CB 0.558 63.556 63.200 -0.336 0.000 0.968 23 S HN 0.590 nan 8.310 nan 0.000 0.568 24 M N 2.699 122.119 119.600 -0.300 0.000 3.742 24 M HA 0.228 4.718 4.480 0.016 0.000 0.197 24 M C -1.311 174.732 176.300 -0.428 0.000 1.417 24 M CA -0.160 54.968 55.300 -0.287 0.000 1.653 24 M CB -0.960 31.534 32.600 -0.177 0.000 1.079 24 M HN 0.418 nan 8.290 nan 0.000 0.558 25 L N 2.581 123.328 121.223 -0.794 0.000 2.455 25 L HA 0.214 4.564 4.340 0.016 0.000 0.272 25 L C 0.088 176.556 176.870 -0.670 0.000 1.174 25 L CA -0.023 54.165 54.840 -1.087 0.000 0.869 25 L CB 0.219 40.949 42.059 -2.215 0.000 1.130 25 L HN 0.435 nan 8.230 nan 0.000 0.474 26 M N 4.033 123.477 119.600 -0.259 0.000 2.238 26 M HA 0.381 4.871 4.480 0.016 0.000 0.350 26 M C -0.331 176.040 176.300 0.118 0.000 1.138 26 M CA -0.196 55.074 55.300 -0.050 0.000 1.040 26 M CB 1.083 33.702 32.600 0.032 0.000 1.639 26 M HN 0.811 nan 8.290 nan 0.000 0.451 27 N N 0.862 119.642 118.700 0.134 0.000 3.316 27 N HA 0.436 5.186 4.740 0.016 0.000 0.300 27 N C 0.144 175.800 175.510 0.244 0.000 1.567 27 N CA -0.978 52.205 53.050 0.222 0.000 0.821 27 N CB 1.154 39.816 38.487 0.291 0.000 1.748 27 N HN 0.320 nan 8.380 nan 0.000 0.603 28 L N 0.182 121.575 121.223 0.283 0.000 2.127 28 L HA 0.066 4.416 4.340 0.016 0.000 0.211 28 L C 1.489 178.704 176.870 0.575 0.000 1.089 28 L CA 1.826 56.906 54.840 0.399 0.000 0.757 28 L CB -0.686 41.596 42.059 0.372 0.000 0.899 28 L HN 0.729 nan 8.230 nan 0.000 0.434 29 S N -0.513 115.399 115.700 0.353 0.000 2.562 29 S HA 0.418 4.898 4.470 0.016 0.000 0.221 29 S C 0.903 175.718 174.600 0.358 0.000 0.975 29 S CA 0.468 58.798 58.200 0.216 0.000 0.918 29 S CB -0.191 63.086 63.200 0.128 0.000 0.772 29 S HN 0.854 nan 8.310 nan 0.000 0.531 30 G N 0.785 109.710 108.800 0.207 0.000 2.250 30 G HA2 0.313 4.283 3.960 0.016 0.000 0.189 30 G HA3 0.313 4.283 3.960 0.016 0.000 0.189 30 G C -1.192 173.620 174.900 -0.147 0.000 1.298 30 G CA -0.430 44.532 45.100 -0.231 0.000 1.246 30 G HN 0.709 nan 8.290 nan 0.000 0.513 31 A N -0.292 122.423 122.820 -0.176 0.000 2.355 31 A HA 0.819 5.149 4.320 0.016 0.000 0.317 31 A C -0.178 177.409 177.584 0.004 0.000 1.094 31 A CA -0.311 51.658 52.037 -0.112 0.000 0.764 31 A CB 0.545 19.444 19.000 -0.167 0.000 1.230 31 A HN 0.843 nan 8.150 nan 0.000 0.448 32 H N 0.716 119.654 119.070 -0.219 0.000 2.771 32 H HA 0.340 4.906 4.556 0.016 0.000 0.364 32 H C 0.904 176.127 175.328 -0.176 0.000 1.133 32 H CA 0.193 56.107 56.048 -0.224 0.000 1.423 32 H CB 0.999 30.574 29.762 -0.311 0.000 1.425 32 H HN 0.844 nan 8.280 nan 0.000 0.606 33 A N 3.243 126.052 122.820 -0.020 0.000 2.322 33 A HA 0.130 4.460 4.320 0.016 0.000 0.269 33 A C -1.289 176.236 177.584 -0.098 0.000 1.094 33 A CA -1.464 50.547 52.037 -0.044 0.000 0.807 33 A CB 0.146 19.140 19.000 -0.010 0.000 1.047 33 A HN 0.563 nan 8.150 nan 0.000 0.487 34 P HA -0.133 nan 4.420 nan 0.000 0.218 34 P C -0.087 176.930 177.300 -0.472 0.000 1.146 34 P CA 1.413 64.260 63.100 -0.420 0.000 0.820 34 P CB -0.088 31.173 31.700 -0.732 0.000 0.778 35 F N -0.607 119.277 119.950 -0.109 0.000 2.538 35 F HA 0.520 5.057 4.527 0.016 0.000 0.325 35 F C 0.498 176.274 175.800 -0.041 0.000 1.066 35 F CA -1.426 56.480 58.000 -0.157 0.000 0.946 35 F CB 0.924 39.736 39.000 -0.313 0.000 1.199 35 F HN -0.229 nan 8.300 nan 0.000 0.473 36 F N -0.756 119.229 119.950 0.059 0.000 2.579 36 F HA 0.911 5.448 4.527 0.017 0.000 0.324 36 F C -0.653 175.173 175.800 0.043 0.000 1.058 36 F CA -1.041 56.935 58.000 -0.040 0.000 0.944 36 F CB 1.471 40.377 39.000 -0.157 0.000 1.245 36 F HN 0.471 nan 8.300 nan 0.000 0.477 37 T N 0.669 115.278 114.554 0.092 0.000 2.887 37 T HA 0.836 5.195 4.350 0.016 0.000 0.288 37 T C -0.714 174.075 174.700 0.147 0.000 1.021 37 T CA -1.020 61.131 62.100 0.084 0.000 1.000 37 T CB 2.109 71.112 68.868 0.225 0.000 1.034 37 T HN 0.770 nan 8.240 nan 0.000 0.467 38 R N 1.461 122.034 120.500 0.122 0.000 2.799 38 R HA 0.547 4.897 4.340 0.016 0.000 0.270 38 R C -1.155 175.164 176.300 0.033 0.000 1.010 38 R CA -0.906 55.287 56.100 0.155 0.000 0.916 38 R CB 1.628 32.153 30.300 0.374 0.000 1.228 38 R HN 0.693 nan 8.270 nan 0.000 0.469 39 N N 1.090 119.811 118.700 0.034 0.000 2.354 39 N HA 0.384 5.134 4.740 0.016 0.000 0.287 39 N C -0.833 174.681 175.510 0.008 0.000 1.016 39 N CA -0.544 52.490 53.050 -0.026 0.000 0.871 39 N CB 1.866 40.337 38.487 -0.027 0.000 1.299 39 N HN 0.254 nan 8.380 nan 0.000 0.482 40 I N 2.316 122.863 120.570 -0.038 0.000 2.377 40 I HA 0.388 4.568 4.170 0.016 0.000 0.293 40 I C 0.151 176.247 176.117 -0.035 0.000 0.987 40 I CA -0.991 60.294 61.300 -0.025 0.000 1.185 40 I CB 1.550 39.511 38.000 -0.066 0.000 1.341 40 I HN 0.093 nan 8.210 nan 0.000 0.455 41 V N 7.104 127.013 119.914 -0.008 0.000 2.581 41 V HA 0.577 4.707 4.120 0.016 0.000 0.303 41 V C -0.050 176.037 176.094 -0.012 0.000 1.041 41 V CA -0.605 61.690 62.300 -0.009 0.000 0.907 41 V CB 2.386 34.218 31.823 0.015 0.000 0.994 41 V HN 0.428 nan 8.190 nan 0.000 0.442 42 I N 5.369 125.929 120.570 -0.017 0.000 2.512 42 I HA 0.551 4.731 4.170 0.016 0.000 0.287 42 I C -1.083 175.030 176.117 -0.005 0.000 1.069 42 I CA -0.318 60.973 61.300 -0.015 0.000 1.056 42 I CB 2.010 39.993 38.000 -0.028 0.000 1.229 42 I HN 0.402 nan 8.210 nan 0.000 0.429 43 I N 6.285 126.858 120.570 0.004 0.000 2.545 43 I HA 0.429 4.609 4.170 0.016 0.000 0.292 43 I C -0.682 175.445 176.117 0.017 0.000 1.040 43 I CA -0.656 60.651 61.300 0.011 0.000 1.068 43 I CB 2.277 40.289 38.000 0.019 0.000 1.251 43 I HN 0.544 nan 8.210 nan 0.000 0.424 44 K N 3.166 123.576 120.400 0.016 0.000 2.385 44 K HA 0.725 5.055 4.320 0.016 0.000 0.248 44 K C -1.627 174.980 176.600 0.013 0.000 0.955 44 K CA -0.990 55.312 56.287 0.024 0.000 0.816 44 K CB 2.214 34.727 32.500 0.023 0.000 1.250 44 K HN 0.524 nan 8.250 nan 0.000 0.434 45 D N -0.585 119.820 120.400 0.009 0.000 2.467 45 D HA 0.059 4.709 4.640 0.016 0.000 0.245 45 D C 0.379 176.649 176.300 -0.050 0.000 1.038 45 D CA -0.879 53.104 54.000 -0.029 0.000 1.038 45 D CB 0.528 41.294 40.800 -0.056 0.000 1.278 45 D HN 0.575 nan 8.370 nan 0.000 0.564 46 N N -0.657 118.001 118.700 -0.071 0.000 2.521 46 N HA -0.142 4.608 4.740 0.016 0.000 0.188 46 N C 0.738 176.184 175.510 -0.107 0.000 1.146 46 N CA 0.676 53.684 53.050 -0.071 0.000 0.893 46 N CB -0.317 38.132 38.487 -0.064 0.000 0.975 46 N HN 0.362 nan 8.380 nan 0.000 0.451 47 S N -1.387 114.207 115.700 -0.177 0.000 2.556 47 S HA 0.315 4.794 4.470 0.016 0.000 0.216 47 S C 1.157 175.603 174.600 -0.256 0.000 0.970 47 S CA 0.187 58.221 58.200 -0.276 0.000 0.912 47 S CB -0.644 62.290 63.200 -0.443 0.000 0.790 47 S HN 0.518 nan 8.310 nan 0.000 0.504 48 G N 0.991 109.731 108.800 -0.100 0.000 2.212 48 G HA2 -0.197 3.773 3.960 0.016 0.000 0.255 48 G HA3 -0.197 3.773 3.960 0.016 0.000 0.255 48 G C -0.176 174.869 174.900 0.242 0.000 1.062 48 G CA 0.183 45.309 45.100 0.043 0.000 0.815 48 G HN 0.746 nan 8.290 nan 0.000 0.497 49 H N -0.970 118.097 119.070 -0.005 0.000 2.754 49 H HA 0.762 5.328 4.556 0.016 0.000 0.352 49 H C -0.314 175.010 175.328 -0.007 0.000 1.213 49 H CA -0.464 55.583 56.048 -0.003 0.000 1.244 49 H CB 2.169 31.932 29.762 0.002 0.000 1.843 49 H HN 0.193 nan 8.280 nan 0.000 0.587 50 T N 0.546 115.169 114.554 0.114 0.000 2.952 50 T HA 0.457 4.817 4.350 0.016 0.000 0.305 50 T C -0.350 174.363 174.700 0.022 0.000 1.064 50 T CA -0.879 61.250 62.100 0.048 0.000 1.008 50 T CB 1.827 70.707 68.868 0.019 0.000 1.078 50 T HN 0.789 nan 8.240 nan 0.000 0.459 51 G N 0.784 109.594 108.800 0.016 0.000 2.574 51 G HA2 0.821 4.790 3.960 0.016 0.000 0.299 51 G HA3 0.821 4.790 3.960 0.016 0.000 0.299 51 G C -0.936 173.963 174.900 -0.002 0.000 1.298 51 G CA -0.812 44.289 45.100 0.001 0.000 0.952 51 G HN 1.007 nan 8.290 nan 0.000 0.477 52 V N -1.983 117.926 119.914 -0.008 0.000 3.206 52 V HA 1.060 5.190 4.120 0.016 0.000 0.305 52 V C 0.044 176.140 176.094 0.004 0.000 1.257 52 V CA -0.414 61.883 62.300 -0.004 0.000 1.057 52 V CB 1.516 33.331 31.823 -0.014 0.000 1.075 52 V HN 1.725 nan 8.190 nan 0.000 0.443 53 G N 0.148 108.958 108.800 0.018 0.000 2.704 53 G HA2 0.677 4.647 3.960 0.016 0.000 0.293 53 G HA3 0.677 4.647 3.960 0.016 0.000 0.293 53 G C -1.928 173.012 174.900 0.067 0.000 1.421 53 G CA -0.358 44.768 45.100 0.044 0.000 0.870 53 G HN 1.148 nan 8.290 nan 0.000 0.492 54 E N 0.175 120.447 120.200 0.120 0.000 2.292 54 E HA 0.608 4.968 4.350 0.016 0.000 0.272 54 E C -0.839 175.899 176.600 0.231 0.000 0.881 54 E CA -0.865 55.631 56.400 0.160 0.000 0.754 54 E CB 2.102 31.922 29.700 0.200 0.000 1.201 54 E HN 0.639 nan 8.360 nan 0.000 0.425 55 I N -0.342 120.331 120.570 0.173 0.000 3.279 55 I HA 0.612 4.792 4.170 0.016 0.000 0.315 55 I C -2.948 173.184 176.117 0.026 0.000 1.187 55 I CA -2.889 58.501 61.300 0.150 0.000 0.953 55 I CB 0.956 39.067 38.000 0.184 0.000 1.279 55 I HN 0.301 nan 8.210 nan 0.000 0.465 56 P HA 0.134 nan 4.420 nan 0.000 0.266 56 P C 0.057 177.334 177.300 -0.039 0.000 1.186 56 P CA 0.413 63.438 63.100 -0.124 0.000 0.767 56 P CB 0.151 31.665 31.700 -0.311 0.000 0.820 57 G N 0.320 109.127 108.800 0.012 0.000 2.504 57 G HA2 0.603 4.573 3.960 0.016 0.000 0.288 57 G HA3 0.603 4.573 3.960 0.016 0.000 0.288 57 G C -0.212 174.731 174.900 0.071 0.000 1.182 57 G CA -0.257 44.872 45.100 0.048 0.000 0.894 57 G HN 0.782 nan 8.290 nan 0.000 0.521 58 G N -0.529 108.332 108.800 0.102 0.000 2.352 58 G HA2 0.304 4.274 3.960 0.016 0.000 0.303 58 G HA3 0.304 4.274 3.960 0.016 0.000 0.303 58 G C 0.078 175.041 174.900 0.106 0.000 1.593 58 G CA 0.393 45.560 45.100 0.113 0.000 0.963 58 G HN 0.730 nan 8.290 nan 0.000 0.685 59 E N 0.584 120.851 120.200 0.112 0.000 2.152 59 E HA 0.026 4.386 4.350 0.016 0.000 0.192 59 E C 2.630 179.261 176.600 0.052 0.000 0.983 59 E CA 2.634 59.090 56.400 0.092 0.000 0.818 59 E CB -0.118 29.638 29.700 0.093 0.000 0.758 59 E HN 0.894 nan 8.360 nan 0.000 0.467 60 K N 1.247 121.678 120.400 0.051 0.000 1.987 60 K HA -0.138 4.192 4.320 0.016 0.000 0.216 60 K C 2.267 178.875 176.600 0.013 0.000 1.051 60 K CA 1.917 58.223 56.287 0.032 0.000 0.942 60 K CB -1.471 31.055 32.500 0.043 0.000 0.722 60 K HN 0.287 nan 8.250 nan 0.000 0.444 61 I N 0.256 120.848 120.570 0.036 0.000 2.145 61 I HA -0.357 3.823 4.170 0.016 0.000 0.244 61 I C 2.980 179.092 176.117 -0.008 0.000 1.075 61 I CA 2.027 63.345 61.300 0.030 0.000 1.332 61 I CB -0.249 37.790 38.000 0.065 0.000 1.033 61 I HN 0.442 nan 8.210 nan 0.000 0.410 62 R N 1.262 121.760 120.500 -0.004 0.000 2.094 62 R HA -0.281 4.069 4.340 0.016 0.000 0.239 62 R C 2.339 178.615 176.300 -0.041 0.000 1.137 62 R CA 2.256 58.340 56.100 -0.027 0.000 0.943 62 R CB -0.184 30.103 30.300 -0.021 0.000 0.850 62 R HN 0.113 nan 8.270 nan 0.000 0.433 63 K N -0.033 120.348 120.400 -0.033 0.000 2.026 63 K HA -0.074 4.256 4.320 0.016 0.000 0.208 63 K C 1.889 178.422 176.600 -0.112 0.000 1.048 63 K CA 2.440 58.699 56.287 -0.046 0.000 0.929 63 K CB -0.587 31.901 32.500 -0.020 0.000 0.713 63 K HN 0.204 nan 8.250 nan 0.000 0.439 64 T N 1.564 116.021 114.554 -0.161 0.000 2.684 64 T HA -0.151 4.209 4.350 0.016 0.000 0.267 64 T C 1.812 176.296 174.700 -0.360 0.000 1.036 64 T CA 1.625 63.510 62.100 -0.358 0.000 1.148 64 T CB -0.338 68.338 68.868 -0.320 0.000 0.863 64 T HN 0.125 nan 8.240 nan 0.000 0.436 65 L N 0.522 121.633 121.223 -0.186 0.000 2.042 65 L HA -0.185 4.165 4.340 0.016 0.000 0.210 65 L C 2.843 179.653 176.870 -0.101 0.000 1.076 65 L CA 1.681 56.448 54.840 -0.121 0.000 0.749 65 L CB -0.433 41.590 42.059 -0.059 0.000 0.893 65 L HN 0.377 nan 8.230 nan 0.000 0.432 66 E N 0.080 120.226 120.200 -0.089 0.000 2.031 66 E HA -0.265 4.095 4.350 0.016 0.000 0.193 66 E C 1.702 178.278 176.600 -0.041 0.000 0.994 66 E CA 1.713 58.081 56.400 -0.052 0.000 0.800 66 E CB 0.068 29.746 29.700 -0.036 0.000 0.752 66 E HN 0.404 nan 8.360 nan 0.000 0.447 67 D N 0.164 120.517 120.400 -0.079 0.000 2.190 67 D HA -0.199 4.451 4.640 0.016 0.000 0.200 67 D C 1.673 178.035 176.300 0.103 0.000 0.992 67 D CA 1.433 55.429 54.000 -0.006 0.000 0.854 67 D CB -0.312 40.453 40.800 -0.058 0.000 0.936 67 D HN 0.344 nan 8.370 nan 0.000 0.462 68 A N 0.443 123.256 122.820 -0.012 0.000 2.067 68 A HA -0.009 4.321 4.320 0.016 0.000 0.217 68 A C 2.262 179.917 177.584 0.118 0.000 1.156 68 A CA 0.103 52.228 52.037 0.148 0.000 0.683 68 A CB -0.436 18.604 19.000 0.066 0.000 0.808 68 A HN 0.169 nan 8.150 nan 0.000 0.455 69 I N 0.679 121.283 120.570 0.058 0.000 2.182 69 I HA -0.268 3.912 4.170 0.016 0.000 0.248 69 I C -0.515 175.636 176.117 0.058 0.000 1.073 69 I CA 1.948 63.276 61.300 0.047 0.000 1.335 69 I CB -1.552 36.463 38.000 0.025 0.000 1.031 69 I HN 0.273 nan 8.210 nan 0.000 0.420 70 P HA -0.095 nan 4.420 nan 0.000 0.226 70 P C 1.797 179.135 177.300 0.063 0.000 1.153 70 P CA 1.251 64.387 63.100 0.059 0.000 0.777 70 P CB -0.087 31.650 31.700 0.061 0.000 0.794 71 L N -1.619 119.657 121.223 0.088 0.000 2.341 71 L HA -0.005 4.345 4.340 0.016 0.000 0.214 71 L C 2.237 179.148 176.870 0.068 0.000 1.115 71 L CA 0.769 55.658 54.840 0.081 0.000 0.820 71 L CB -0.528 41.602 42.059 0.118 0.000 0.944 71 L HN -0.127 nan 8.230 nan 0.000 0.452 72 V N -0.809 119.146 119.914 0.068 0.000 2.436 72 V HA -0.013 4.117 4.120 0.016 0.000 0.240 72 V C 1.435 177.556 176.094 0.045 0.000 1.040 72 V CA 0.158 62.494 62.300 0.060 0.000 1.052 72 V CB 0.263 32.123 31.823 0.062 0.000 0.707 72 V HN 0.009 nan 8.190 nan 0.000 0.469 73 V N 1.104 121.040 119.914 0.037 0.000 3.209 73 V HA 0.288 4.418 4.120 0.016 0.000 0.305 73 V C 1.784 177.891 176.094 0.021 0.000 1.127 73 V CA 1.354 63.669 62.300 0.025 0.000 1.235 73 V CB -0.394 31.441 31.823 0.021 0.000 0.987 73 V HN 0.765 nan 8.190 nan 0.000 0.499 74 G N 1.544 110.352 108.800 0.013 0.000 2.205 74 G HA2 -0.268 3.702 3.960 0.016 0.000 0.269 74 G HA3 -0.268 3.702 3.960 0.016 0.000 0.269 74 G C 0.346 175.252 174.900 0.010 0.000 0.977 74 G CA 0.648 45.753 45.100 0.008 0.000 0.652 74 G HN 0.612 nan 8.290 nan 0.000 0.539 75 K N 1.100 121.511 120.400 0.018 0.000 2.118 75 K HA 0.479 4.809 4.320 0.016 0.000 0.264 75 K C 0.929 177.541 176.600 0.020 0.000 1.000 75 K CA 0.320 56.621 56.287 0.024 0.000 0.929 75 K CB 1.051 33.574 32.500 0.038 0.000 1.021 75 K HN 0.416 nan 8.250 nan 0.000 0.463 76 T N -1.483 113.084 114.554 0.021 0.000 2.899 76 T HA 0.232 4.592 4.350 0.016 0.000 0.284 76 T C 1.759 176.484 174.700 0.042 0.000 1.004 76 T CA -0.767 61.340 62.100 0.010 0.000 1.043 76 T CB 0.520 69.389 68.868 0.002 0.000 1.013 76 T HN 0.450 nan 8.240 nan 0.000 0.518 77 L N 1.683 122.919 121.223 0.022 0.000 2.081 77 L HA -0.010 4.340 4.340 0.016 0.000 0.212 77 L C 2.993 179.966 176.870 0.172 0.000 1.080 77 L CA 1.753 56.630 54.840 0.062 0.000 0.754 77 L CB -1.248 40.811 42.059 -0.001 0.000 0.893 77 L HN 1.002 nan 8.230 nan 0.000 0.433 78 G N -0.053 108.828 108.800 0.136 0.000 2.470 78 G HA2 -0.214 3.756 3.960 0.016 0.000 0.220 78 G HA3 -0.214 3.756 3.960 0.016 0.000 0.220 78 G C 1.300 176.296 174.900 0.161 0.000 1.121 78 G CA 0.436 45.641 45.100 0.175 0.000 0.766 78 G HN 0.527 nan 8.290 nan 0.000 0.553 79 E N -0.156 120.115 120.200 0.118 0.000 2.489 79 E HA 0.006 4.366 4.350 0.016 0.000 0.193 79 E C 1.736 178.349 176.600 0.021 0.000 1.057 79 E CA 0.035 56.464 56.400 0.047 0.000 0.866 79 E CB -0.288 29.432 29.700 0.033 0.000 0.916 79 E HN 0.761 nan 8.360 nan 0.000 0.500 80 Y N 2.215 122.528 120.300 0.022 0.000 2.181 80 Y HA -0.372 4.188 4.550 0.016 0.000 0.279 80 Y C 1.637 177.556 175.900 0.032 0.000 1.228 80 Y CA 1.688 59.805 58.100 0.028 0.000 1.164 80 Y CB -0.400 38.077 38.460 0.029 0.000 0.959 80 Y HN -0.149 nan 8.280 nan 0.000 0.521 81 K N 0.164 120.126 120.400 -0.730 0.000 2.031 81 K HA -0.112 4.217 4.320 0.016 0.000 0.205 81 K C 1.815 178.296 176.600 -0.199 0.000 1.049 81 K CA 1.258 57.237 56.287 -0.514 0.000 0.939 81 K CB -0.262 31.948 32.500 -0.483 0.000 0.717 81 K HN 0.356 nan 8.250 nan 0.000 0.438 82 N N 1.000 119.615 118.700 -0.142 0.000 2.084 82 N HA -0.127 4.623 4.740 0.016 0.000 0.190 82 N C 1.989 177.482 175.510 -0.028 0.000 1.030 82 N CA 0.949 53.959 53.050 -0.066 0.000 0.849 82 N CB -0.561 37.898 38.487 -0.047 0.000 1.012 82 N HN -0.074 nan 8.380 nan 0.000 0.423 83 V N 2.134 122.042 119.914 -0.010 0.000 2.252 83 V HA -0.220 3.909 4.120 0.016 0.000 0.249 83 V C 2.472 178.591 176.094 0.041 0.000 1.056 83 V CA 1.381 63.699 62.300 0.030 0.000 1.022 83 V CB -0.680 31.180 31.823 0.061 0.000 0.641 83 V HN 0.252 nan 8.190 nan 0.000 0.445 84 L N 0.444 121.686 121.223 0.032 0.000 2.043 84 L HA -0.225 4.124 4.340 0.016 0.000 0.212 84 L C 2.701 179.598 176.870 0.046 0.000 1.075 84 L CA 2.255 57.127 54.840 0.053 0.000 0.752 84 L CB -1.209 40.877 42.059 0.046 0.000 0.891 84 L HN 0.608 nan 8.230 nan 0.000 0.432 85 T N -2.058 112.504 114.554 0.012 0.000 2.904 85 T HA -0.137 4.223 4.350 0.016 0.000 0.267 85 T C 1.771 176.482 174.700 0.019 0.000 1.059 85 T CA 0.711 62.820 62.100 0.014 0.000 1.137 85 T CB -0.355 68.507 68.868 -0.009 0.000 0.879 85 T HN 0.143 nan 8.240 nan 0.000 0.467 86 L N 1.811 123.044 121.223 0.017 0.000 2.027 86 L HA 0.068 4.418 4.340 0.016 0.000 0.206 86 L C 2.528 179.413 176.870 0.026 0.000 1.074 86 L CA 1.347 56.192 54.840 0.008 0.000 0.745 86 L CB -1.066 41.000 42.059 0.011 0.000 0.898 86 L HN 0.138 nan 8.230 nan 0.000 0.433 87 V N 0.557 120.529 119.914 0.097 0.000 2.252 87 V HA -0.354 3.776 4.120 0.016 0.000 0.249 87 V C 2.840 179.073 176.094 0.232 0.000 1.056 87 V CA 2.358 64.791 62.300 0.222 0.000 1.022 87 V CB -0.827 31.127 31.823 0.217 0.000 0.641 87 V HN 0.590 nan 8.190 nan 0.000 0.445 88 R N 0.058 120.648 120.500 0.150 0.000 2.159 88 R HA -0.185 4.165 4.340 0.016 0.000 0.237 88 R C 1.888 178.235 176.300 0.077 0.000 1.131 88 R CA 1.844 58.020 56.100 0.128 0.000 0.982 88 R CB -0.178 30.177 30.300 0.093 0.000 0.868 88 R HN 0.580 nan 8.270 nan 0.000 0.453 89 N N -0.917 117.793 118.700 0.016 0.000 2.405 89 N HA -0.024 4.726 4.740 0.016 0.000 0.175 89 N C 1.115 176.548 175.510 -0.129 0.000 1.051 89 N CA 1.042 54.071 53.050 -0.034 0.000 0.899 89 N CB 0.210 38.675 38.487 -0.036 0.000 1.000 89 N HN 0.150 nan 8.380 nan 0.000 0.451 90 T N -0.107 114.298 114.554 -0.248 0.000 3.035 90 T HA 0.035 4.394 4.350 0.016 0.000 0.268 90 T C 0.453 174.607 174.700 -0.909 0.000 1.109 90 T CA 0.880 62.596 62.100 -0.640 0.000 1.119 90 T CB -0.103 68.244 68.868 -0.868 0.000 0.900 90 T HN 0.197 nan 8.240 nan 0.000 0.503 91 F N -0.654 119.307 119.950 0.018 0.000 2.837 91 F HA 0.598 5.134 4.527 0.016 0.000 0.328 91 F C 1.618 177.427 175.800 0.016 0.000 1.173 91 F CA -1.037 56.974 58.000 0.019 0.000 1.160 91 F CB -0.403 38.612 39.000 0.025 0.000 1.115 91 F HN -0.009 nan 8.300 nan 0.000 0.512 92 A N 0.884 123.769 122.820 0.108 0.000 1.940 92 A HA -0.282 4.048 4.320 0.016 0.000 0.219 92 A C 1.918 179.540 177.584 0.064 0.000 1.176 92 A CA 2.471 54.554 52.037 0.078 0.000 0.631 92 A CB -0.892 18.132 19.000 0.041 0.000 0.814 92 A HN 0.528 nan 8.150 nan 0.000 0.446 93 D N 0.040 120.474 120.400 0.057 0.000 2.228 93 D HA -0.231 4.419 4.640 0.016 0.000 0.203 93 D C 1.578 177.908 176.300 0.051 0.000 0.988 93 D CA 1.395 55.421 54.000 0.044 0.000 0.864 93 D CB -0.530 40.292 40.800 0.038 0.000 0.928 93 D HN 0.587 nan 8.370 nan 0.000 0.469 94 R N -0.148 120.398 120.500 0.076 0.000 2.339 94 R HA 0.037 4.387 4.340 0.016 0.000 0.199 94 R C 0.131 176.455 176.300 0.041 0.000 1.018 94 R CA 0.734 56.875 56.100 0.068 0.000 1.036 94 R CB -0.062 30.295 30.300 0.096 0.000 0.899 94 R HN 0.205 nan 8.270 nan 0.000 0.473 95 D N -0.203 120.214 120.400 0.027 0.000 2.623 95 D HA 0.183 4.833 4.640 0.016 0.000 0.252 95 D C 0.815 177.109 176.300 -0.010 0.000 1.294 95 D CA -0.101 53.899 54.000 0.001 0.000 0.824 95 D CB 0.942 41.733 40.800 -0.015 0.000 1.070 95 D HN 0.118 nan 8.370 nan 0.000 0.487 96 A N 0.137 122.957 122.820 0.000 0.000 2.121 96 A HA 0.087 4.417 4.320 0.016 0.000 0.218 96 A C 2.186 179.762 177.584 -0.014 0.000 1.154 96 A CA 1.421 53.455 52.037 -0.004 0.000 0.679 96 A CB -0.432 18.571 19.000 0.004 0.000 0.795 96 A HN 0.298 nan 8.150 nan 0.000 0.458 97 G N -1.211 107.579 108.800 -0.018 0.000 2.534 97 G HA2 0.394 4.364 3.960 0.016 0.000 0.217 97 G HA3 0.394 4.364 3.960 0.016 0.000 0.217 97 G C 1.036 175.910 174.900 -0.043 0.000 1.128 97 G CA 0.655 45.739 45.100 -0.026 0.000 0.784 97 G HN 1.646 nan 8.290 nan 0.000 0.542 98 G N -0.444 108.325 108.800 -0.051 0.000 2.660 98 G HA2 -0.233 3.737 3.960 0.016 0.000 0.247 98 G HA3 -0.233 3.737 3.960 0.016 0.000 0.247 98 G C 0.769 175.606 174.900 -0.105 0.000 1.328 98 G CA 0.321 45.377 45.100 -0.073 0.000 0.884 98 G HN 0.409 nan 8.290 nan 0.000 0.531 99 R N 0.754 121.172 120.500 -0.138 0.000 2.115 99 R HA 0.283 4.633 4.340 0.016 0.000 0.230 99 R C 1.486 177.669 176.300 -0.194 0.000 1.111 99 R CA 2.545 58.530 56.100 -0.192 0.000 0.976 99 R CB -0.688 29.462 30.300 -0.251 0.000 0.870 99 R HN 2.689 nan 8.270 nan 0.000 0.445 100 G N -0.682 108.024 108.800 -0.156 0.000 2.483 100 G HA2 -0.186 3.783 3.960 0.016 0.000 0.521 100 G HA3 -0.186 3.783 3.960 0.016 0.000 0.521 100 G C 0.012 174.829 174.900 -0.139 0.000 1.278 100 G CA -0.255 44.749 45.100 -0.160 0.000 0.965 100 G HN 0.149 nan 8.290 nan 0.000 0.504 101 L N 0.537 121.690 121.223 -0.116 0.000 2.609 101 L HA 0.158 4.508 4.340 0.016 0.000 0.230 101 L C 1.610 178.473 176.870 -0.012 0.000 1.087 101 L CA -0.050 54.791 54.840 0.001 0.000 0.874 101 L CB -0.182 41.965 42.059 0.147 0.000 1.114 101 L HN 0.527 nan 8.230 nan 0.000 0.488 102 Q N 0.272 119.883 119.800 -0.315 0.000 2.967 102 Q HA -0.060 4.290 4.340 0.016 0.000 0.201 102 Q C 1.532 177.393 176.000 -0.232 0.000 1.148 102 Q CA 1.031 56.509 55.803 -0.542 0.000 1.177 102 Q CB 0.068 28.103 28.738 -1.172 0.000 1.323 102 Q HN 0.227 nan 8.270 nan 0.000 0.676 103 T N -3.209 111.323 114.554 -0.036 0.000 3.067 103 T HA 0.160 4.520 4.350 0.016 0.000 0.257 103 T C 0.701 175.532 174.700 0.218 0.000 1.105 103 T CA 0.100 62.292 62.100 0.154 0.000 1.104 103 T CB -0.248 68.782 68.868 0.270 0.000 0.925 103 T HN 0.411 nan 8.240 nan 0.000 0.498 104 F N 0.154 120.087 119.950 -0.028 0.000 2.507 104 F HA 0.691 5.228 4.527 0.017 0.000 0.327 104 F C -0.255 175.470 175.800 -0.125 0.000 1.068 104 F CA -1.824 56.155 58.000 -0.037 0.000 0.965 104 F CB 0.861 39.849 39.000 -0.020 0.000 1.192 104 F HN -0.220 nan 8.300 nan 0.000 0.476 105 D N 2.740 123.082 120.400 -0.095 0.000 2.317 105 D HA 0.147 4.797 4.640 0.016 0.000 0.252 105 D C 0.824 177.097 176.300 -0.046 0.000 1.174 105 D CA -0.052 53.818 54.000 -0.216 0.000 0.866 105 D CB 1.316 41.873 40.800 -0.404 0.000 1.127 105 D HN 0.742 nan 8.370 nan 0.000 0.467 106 L N 3.350 124.488 121.223 -0.142 0.000 2.395 106 L HA 0.047 4.396 4.340 0.016 0.000 0.218 106 L C 1.628 178.509 176.870 0.018 0.000 1.130 106 L CA 0.178 54.979 54.840 -0.065 0.000 0.826 106 L CB -0.257 41.722 42.059 -0.134 0.000 0.941 106 L HN 0.216 nan 8.230 nan 0.000 0.451 107 R N -0.169 120.312 120.500 -0.032 0.000 2.890 107 R HA -0.046 4.304 4.340 0.016 0.000 0.271 107 R C 0.848 177.179 176.300 0.051 0.000 0.983 107 R CA 0.878 56.940 56.100 -0.063 0.000 1.145 107 R CB 0.173 30.352 30.300 -0.200 0.000 1.050 107 R HN 0.023 nan 8.270 nan 0.000 0.465 108 T N -1.142 113.424 114.554 0.019 0.000 3.358 108 T HA -0.009 4.350 4.350 0.016 0.000 0.263 108 T C 1.617 176.364 174.700 0.079 0.000 0.998 108 T CA 0.373 62.539 62.100 0.110 0.000 1.130 108 T CB 0.019 68.930 68.868 0.071 0.000 1.165 108 T HN 0.552 nan 8.240 nan 0.000 0.426 109 T N 2.950 117.527 114.554 0.039 0.000 2.746 109 T HA -0.043 4.317 4.350 0.016 0.000 0.267 109 T C 1.895 176.626 174.700 0.052 0.000 1.039 109 T CA 0.984 63.118 62.100 0.057 0.000 1.142 109 T CB -0.346 68.579 68.868 0.096 0.000 0.866 109 T HN 0.099 nan 8.240 nan 0.000 0.444 110 I N 1.175 121.733 120.570 -0.019 0.000 2.163 110 I HA -0.192 3.987 4.170 0.016 0.000 0.243 110 I C 2.126 178.269 176.117 0.042 0.000 1.085 110 I CA 1.453 62.734 61.300 -0.032 0.000 1.347 110 I CB -0.551 37.367 38.000 -0.136 0.000 1.044 110 I HN 0.378 nan 8.210 nan 0.000 0.408 111 H N -1.304 117.840 119.070 0.124 0.000 2.321 111 H HA -0.137 4.429 4.556 0.017 0.000 0.300 111 H C 2.315 177.712 175.328 0.115 0.000 1.087 111 H CA 1.661 57.799 56.048 0.149 0.000 1.319 111 H CB -0.181 29.666 29.762 0.142 0.000 1.379 111 H HN 0.203 nan 8.280 nan 0.000 0.501 112 V N 0.277 120.317 119.914 0.210 0.000 2.324 112 V HA -0.272 3.858 4.120 0.016 0.000 0.250 112 V C 2.374 178.536 176.094 0.113 0.000 1.060 112 V CA 1.579 63.948 62.300 0.114 0.000 1.042 112 V CB -0.490 31.351 31.823 0.030 0.000 0.650 112 V HN 0.260 nan 8.190 nan 0.000 0.450 113 V N -0.191 119.796 119.914 0.123 0.000 2.237 113 V HA -0.293 3.837 4.120 0.016 0.000 0.245 113 V C 2.584 178.755 176.094 0.130 0.000 1.046 113 V CA 2.743 65.116 62.300 0.122 0.000 1.007 113 V CB -1.077 30.817 31.823 0.118 0.000 0.638 113 V HN 0.622 nan 8.190 nan 0.000 0.445 114 T N 0.314 114.957 114.554 0.148 0.000 2.737 114 T HA -0.200 4.159 4.350 0.016 0.000 0.269 114 T C 1.855 176.631 174.700 0.127 0.000 1.040 114 T CA 1.630 63.814 62.100 0.141 0.000 1.142 114 T CB -0.793 68.175 68.868 0.167 0.000 0.861 114 T HN 0.653 nan 8.240 nan 0.000 0.456 115 G N 1.780 110.666 108.800 0.143 0.000 2.459 115 G HA2 -0.184 3.786 3.960 0.016 0.000 0.217 115 G HA3 -0.184 3.786 3.960 0.016 0.000 0.217 115 G C 1.372 176.324 174.900 0.087 0.000 1.183 115 G CA 0.685 45.856 45.100 0.117 0.000 0.776 115 G HN 0.396 nan 8.290 nan 0.000 0.552 116 I N 1.208 121.830 120.570 0.088 0.000 2.353 116 I HA -0.043 4.137 4.170 0.016 0.000 0.248 116 I C 2.418 178.592 176.117 0.096 0.000 1.119 116 I CA 0.702 62.051 61.300 0.082 0.000 1.417 116 I CB -1.171 36.883 38.000 0.090 0.000 1.078 116 I HN 0.401 nan 8.210 nan 0.000 0.421 117 E N 1.401 121.669 120.200 0.113 0.000 2.049 117 E HA -0.264 4.096 4.350 0.016 0.000 0.198 117 E C 2.297 178.948 176.600 0.085 0.000 1.007 117 E CA 1.815 58.294 56.400 0.132 0.000 0.809 117 E CB 0.029 29.810 29.700 0.135 0.000 0.749 117 E HN 0.403 nan 8.360 nan 0.000 0.450 118 A N 1.096 123.954 122.820 0.063 0.000 1.908 118 A HA -0.153 4.177 4.320 0.016 0.000 0.218 118 A C 2.382 179.970 177.584 0.007 0.000 1.181 118 A CA 2.168 54.222 52.037 0.029 0.000 0.627 118 A CB -0.795 18.223 19.000 0.031 0.000 0.818 118 A HN 0.451 nan 8.150 nan 0.000 0.445 119 A N -1.628 121.205 122.820 0.020 0.000 1.968 119 A HA 0.038 4.368 4.320 0.016 0.000 0.217 119 A C 2.104 179.685 177.584 -0.005 0.000 1.169 119 A CA 1.643 53.685 52.037 0.007 0.000 0.638 119 A CB -0.380 18.630 19.000 0.016 0.000 0.812 119 A HN 0.405 nan 8.150 nan 0.000 0.446 120 M N -0.233 119.369 119.600 0.004 0.000 2.099 120 M HA 0.003 4.493 4.480 0.016 0.000 0.262 120 M C 2.102 178.308 176.300 -0.158 0.000 1.067 120 M CA 1.286 56.569 55.300 -0.028 0.000 1.124 120 M CB -1.411 31.232 32.600 0.071 0.000 1.353 120 M HN 0.389 nan 8.290 nan 0.000 0.410 121 L N -0.467 120.656 121.223 -0.166 0.000 2.093 121 L HA -0.222 4.128 4.340 0.016 0.000 0.208 121 L C 2.260 179.035 176.870 -0.158 0.000 1.085 121 L CA 1.079 55.780 54.840 -0.232 0.000 0.755 121 L CB -0.776 41.192 42.059 -0.151 0.000 0.904 121 L HN 0.252 nan 8.230 nan 0.000 0.435 122 D N 0.582 120.923 120.400 -0.099 0.000 2.092 122 D HA -0.189 4.461 4.640 0.016 0.000 0.193 122 D C 2.309 178.579 176.300 -0.050 0.000 0.994 122 D CA 1.484 55.439 54.000 -0.074 0.000 0.828 122 D CB -0.075 40.699 40.800 -0.043 0.000 0.963 122 D HN 0.182 nan 8.370 nan 0.000 0.450 123 L N -0.157 121.050 121.223 -0.028 0.000 2.046 123 L HA -0.166 4.184 4.340 0.016 0.000 0.208 123 L C 2.552 179.443 176.870 0.034 0.000 1.077 123 L CA 0.450 55.308 54.840 0.030 0.000 0.747 123 L CB -0.464 41.612 42.059 0.028 0.000 0.896 123 L HN 0.172 nan 8.230 nan 0.000 0.432 124 L N 0.529 121.712 121.223 -0.067 0.000 1.989 124 L HA -0.113 4.237 4.340 0.016 0.000 0.211 124 L C 2.426 179.273 176.870 -0.039 0.000 1.071 124 L CA 2.309 57.094 54.840 -0.092 0.000 0.749 124 L CB -1.294 40.567 42.059 -0.331 0.000 0.890 124 L HN 0.153 nan 8.230 nan 0.000 0.431 125 G N -1.669 107.078 108.800 -0.089 0.000 2.450 125 G HA2 -0.274 3.696 3.960 0.016 0.000 0.220 125 G HA3 -0.274 3.696 3.960 0.016 0.000 0.220 125 G C 1.422 176.298 174.900 -0.041 0.000 1.130 125 G CA 0.821 45.871 45.100 -0.085 0.000 0.760 125 G HN 0.581 nan 8.290 nan 0.000 0.557 126 Q N -0.674 119.126 119.800 0.000 0.000 2.046 126 Q HA -0.134 4.215 4.340 0.016 0.000 0.200 126 Q C 2.317 178.405 176.000 0.147 0.000 0.975 126 Q CA 1.458 57.278 55.803 0.029 0.000 0.836 126 Q CB -0.311 28.418 28.738 -0.014 0.000 0.896 126 Q HN 0.683 nan 8.270 nan 0.000 0.428 127 H N 0.946 120.092 119.070 0.126 0.000 2.319 127 H HA -0.065 4.501 4.556 0.016 0.000 0.299 127 H C 1.684 177.043 175.328 0.051 0.000 1.092 127 H CA 1.474 57.580 56.048 0.097 0.000 1.302 127 H CB -0.228 29.552 29.762 0.030 0.000 1.373 127 H HN 0.117 nan 8.280 nan 0.000 0.497 128 L N -0.626 120.476 121.223 -0.201 0.000 2.465 128 L HA 0.052 4.401 4.340 0.016 0.000 0.224 128 L C 1.566 178.347 176.870 -0.149 0.000 1.145 128 L CA 0.770 55.469 54.840 -0.234 0.000 0.834 128 L CB -0.387 41.612 42.059 -0.101 0.000 0.944 128 L HN 0.727 nan 8.230 nan 0.000 0.451 129 G N 0.794 109.535 108.800 -0.098 0.000 2.160 129 G HA2 -0.253 3.716 3.960 0.016 0.000 0.251 129 G HA3 -0.253 3.716 3.960 0.016 0.000 0.251 129 G C 0.167 175.034 174.900 -0.055 0.000 1.008 129 G CA 0.436 45.497 45.100 -0.065 0.000 0.724 129 G HN 0.344 nan 8.290 nan 0.000 0.514 130 V N -2.902 116.976 119.914 -0.061 0.000 3.126 130 V HA 0.919 5.049 4.120 0.016 0.000 0.314 130 V C 0.153 176.200 176.094 -0.078 0.000 1.138 130 V CA -0.872 61.394 62.300 -0.056 0.000 1.034 130 V CB 1.849 33.642 31.823 -0.051 0.000 1.075 130 V HN 0.668 nan 8.190 nan 0.000 0.442 131 N N 0.569 119.223 118.700 -0.077 0.000 2.445 131 N HA 0.276 5.025 4.740 0.016 0.000 0.264 131 N C 0.749 176.086 175.510 -0.290 0.000 1.227 131 N CA -0.109 52.847 53.050 -0.156 0.000 0.963 131 N CB 1.126 39.609 38.487 -0.007 0.000 1.188 131 N HN 0.442 nan 8.380 nan 0.000 0.491 132 V N 0.032 119.568 119.914 -0.630 0.000 2.490 132 V HA -0.209 3.920 4.120 0.016 0.000 0.250 132 V C 2.346 178.284 176.094 -0.260 0.000 1.061 132 V CA 2.271 64.279 62.300 -0.487 0.000 1.064 132 V CB -1.443 30.081 31.823 -0.499 0.000 0.670 132 V HN 0.873 nan 8.190 nan 0.000 0.461 133 A N -0.795 121.942 122.820 -0.139 0.000 2.070 133 A HA -0.183 4.147 4.320 0.016 0.000 0.220 133 A C 2.405 179.989 177.584 -0.000 0.000 1.159 133 A CA 2.006 54.090 52.037 0.078 0.000 0.656 133 A CB -0.455 18.687 19.000 0.236 0.000 0.800 133 A HN 0.499 nan 8.150 nan 0.000 0.453 134 S N -0.730 114.950 115.700 -0.034 0.000 2.527 134 S HA 0.159 4.639 4.470 0.016 0.000 0.222 134 S C 1.331 175.911 174.600 -0.033 0.000 0.985 134 S CA 0.366 58.548 58.200 -0.030 0.000 0.921 134 S CB -0.181 63.001 63.200 -0.030 0.000 0.772 134 S HN 0.542 nan 8.310 nan 0.000 0.529 135 L N 0.837 122.032 121.223 -0.047 0.000 2.592 135 L HA 0.291 4.641 4.340 0.016 0.000 0.227 135 L C -0.192 176.680 176.870 0.004 0.000 1.127 135 L CA 0.268 55.091 54.840 -0.028 0.000 0.884 135 L CB -0.023 41.995 42.059 -0.068 0.000 1.065 135 L HN 0.166 nan 8.230 nan 0.000 0.457 136 L N -1.658 119.560 121.223 -0.009 0.000 2.322 136 L HA 0.630 4.980 4.340 0.016 0.000 0.269 136 L C 1.335 178.190 176.870 -0.024 0.000 1.012 136 L CA -0.419 54.419 54.840 -0.004 0.000 0.815 136 L CB 1.253 43.304 42.059 -0.012 0.000 1.295 136 L HN 0.100 nan 8.230 nan 0.000 0.438 137 G N 1.011 109.794 108.800 -0.028 0.000 2.698 137 G HA2 -0.338 3.632 3.960 0.016 0.000 0.337 137 G HA3 -0.338 3.632 3.960 0.016 0.000 0.337 137 G C 0.323 175.199 174.900 -0.039 0.000 1.286 137 G CA 0.739 45.809 45.100 -0.050 0.000 1.000 137 G HN 0.749 nan 8.290 nan 0.000 0.547 138 D N 2.922 123.290 120.400 -0.053 0.000 2.491 138 D HA 0.474 5.124 4.640 0.016 0.000 0.228 138 D C 1.195 177.473 176.300 -0.038 0.000 1.183 138 D CA 1.563 55.539 54.000 -0.040 0.000 0.827 138 D CB -0.150 40.626 40.800 -0.039 0.000 0.989 138 D HN 1.482 nan 8.370 nan 0.000 0.494 139 G N 1.215 109.993 108.800 -0.037 0.000 2.757 139 G HA2 -0.238 3.732 3.960 0.016 0.000 0.638 139 G HA3 -0.238 3.732 3.960 0.016 0.000 0.638 139 G C -0.272 174.606 174.900 -0.037 0.000 1.344 139 G CA -0.900 44.182 45.100 -0.031 0.000 0.855 139 G HN 0.268 nan 8.290 nan 0.000 0.537 140 Q N -0.163 119.623 119.800 -0.023 0.000 2.283 140 Q HA 0.180 4.530 4.340 0.016 0.000 0.301 140 Q C 1.201 177.178 176.000 -0.038 0.000 1.063 140 Q CA 0.649 56.441 55.803 -0.018 0.000 0.952 140 Q CB 0.398 29.137 28.738 0.002 0.000 1.166 140 Q HN 0.518 nan 8.270 nan 0.000 0.381 141 Q N 2.776 122.544 119.800 -0.053 0.000 2.394 141 Q HA 0.127 4.477 4.340 0.016 0.000 0.218 141 Q C -0.120 175.847 176.000 -0.055 0.000 0.907 141 Q CA 0.979 56.739 55.803 -0.073 0.000 0.919 141 Q CB 0.666 29.332 28.738 -0.120 0.000 1.051 141 Q HN 0.680 nan 8.270 nan 0.000 0.538 142 R N -1.111 119.366 120.500 -0.037 0.000 2.799 142 R HA 0.521 4.871 4.340 0.016 0.000 0.270 142 R C 0.443 176.732 176.300 -0.018 0.000 1.010 142 R CA -0.083 56.002 56.100 -0.026 0.000 0.916 142 R CB 0.591 30.880 30.300 -0.019 0.000 1.228 142 R HN -0.108 nan 8.270 nan 0.000 0.469 143 S N -1.119 114.569 115.700 -0.020 0.000 2.524 143 S HA 0.012 4.492 4.470 0.016 0.000 0.216 143 S C 0.126 174.704 174.600 -0.037 0.000 0.987 143 S CA 0.039 58.223 58.200 -0.027 0.000 0.909 143 S CB -0.273 62.911 63.200 -0.027 0.000 0.781 143 S HN 0.702 nan 8.310 nan 0.000 0.521 144 E N -0.077 120.109 120.200 -0.023 0.000 2.372 144 E HA 0.580 4.940 4.350 0.016 0.000 0.279 144 E C -1.867 174.739 176.600 0.011 0.000 0.946 144 E CA -1.128 55.259 56.400 -0.020 0.000 0.769 144 E CB 1.834 31.521 29.700 -0.023 0.000 1.230 144 E HN -0.028 nan 8.360 nan 0.000 0.442 145 V N 1.482 121.415 119.914 0.032 0.000 2.417 145 V HA 0.292 4.422 4.120 0.016 0.000 0.291 145 V C -0.124 176.023 176.094 0.088 0.000 1.024 145 V CA -0.721 61.623 62.300 0.075 0.000 0.861 145 V CB 1.375 33.267 31.823 0.114 0.000 0.985 145 V HN 0.755 nan 8.190 nan 0.000 0.436 146 E N 4.864 125.112 120.200 0.081 0.000 2.194 146 E HA 0.350 4.710 4.350 0.016 0.000 0.284 146 E C -0.611 176.039 176.600 0.083 0.000 1.035 146 E CA -0.634 55.812 56.400 0.077 0.000 0.836 146 E CB 0.675 30.404 29.700 0.049 0.000 1.070 146 E HN 0.481 nan 8.360 nan 0.000 0.401 147 M N 3.609 123.281 119.600 0.121 0.000 2.471 147 M HA 0.321 4.811 4.480 0.016 0.000 0.309 147 M C -0.284 176.007 176.300 -0.016 0.000 1.186 147 M CA -0.942 54.423 55.300 0.107 0.000 1.008 147 M CB 0.590 33.342 32.600 0.253 0.000 1.551 147 M HN 0.406 nan 8.290 nan 0.000 0.477 148 L N -0.693 120.384 121.223 -0.244 0.000 2.303 148 L HA 0.958 5.308 4.340 0.016 0.000 0.266 148 L C 0.279 176.447 176.870 -1.170 0.000 1.011 148 L CA -0.754 53.739 54.840 -0.578 0.000 0.818 148 L CB 0.481 42.273 42.059 -0.445 0.000 1.326 148 L HN 0.689 nan 8.230 nan 0.000 0.435 149 G N 0.013 107.781 108.800 -1.720 0.000 2.350 149 G HA2 0.302 4.272 3.960 0.016 0.000 0.306 149 G HA3 0.302 4.272 3.960 0.016 0.000 0.306 149 G C -1.122 173.530 174.900 -0.413 0.000 1.094 149 G CA -0.161 43.946 45.100 -1.654 0.000 0.953 149 G HN 0.530 nan 8.290 nan 0.000 0.420 150 Y N 4.525 124.614 120.300 -0.352 0.000 2.616 150 Y HA 0.299 4.859 4.550 0.017 0.000 0.350 150 Y C 0.561 176.576 175.900 0.191 0.000 1.119 150 Y CA -1.300 56.745 58.100 -0.091 0.000 1.467 150 Y CB -0.130 38.323 38.460 -0.012 0.000 1.287 150 Y HN 0.292 nan 8.280 nan 0.000 0.504 151 L N 5.223 126.641 121.223 0.326 0.000 2.395 151 L HA 0.376 4.726 4.340 0.016 0.000 0.269 151 L C -0.525 176.350 176.870 0.008 0.000 1.133 151 L CA -0.143 54.863 54.840 0.277 0.000 0.812 151 L CB 0.685 42.775 42.059 0.052 0.000 1.125 151 L HN 0.327 nan 8.230 nan 0.000 0.452 152 F N 0.159 120.175 119.950 0.110 0.000 2.650 152 F HA 0.482 5.019 4.527 0.017 0.000 0.320 152 F C -0.411 175.278 175.800 -0.186 0.000 1.091 152 F CA -0.540 57.363 58.000 -0.161 0.000 0.962 152 F CB 1.674 40.417 39.000 -0.429 0.000 1.363 152 F HN 0.065 nan 8.300 nan 0.000 0.482 153 F N 1.803 121.861 119.950 0.181 0.000 2.411 153 F HA 0.543 5.079 4.527 0.016 0.000 0.350 153 F C -0.105 175.712 175.800 0.028 0.000 1.114 153 F CA -0.826 57.234 58.000 0.099 0.000 1.135 153 F CB 1.071 40.110 39.000 0.065 0.000 1.120 153 F HN -0.093 nan 8.300 nan 0.000 0.495 154 V N 3.384 123.426 119.914 0.212 0.000 2.472 154 V HA 0.660 4.790 4.120 0.016 0.000 0.290 154 V C 0.570 176.683 176.094 0.031 0.000 1.037 154 V CA -0.901 61.421 62.300 0.036 0.000 0.908 154 V CB 1.222 33.054 31.823 0.015 0.000 0.985 154 V HN 0.876 nan 8.190 nan 0.000 0.454 155 G N 1.594 110.367 108.800 -0.044 0.000 2.528 155 G HA2 0.196 4.166 3.960 0.016 0.000 0.289 155 G HA3 0.196 4.166 3.960 0.016 0.000 0.289 155 G C -0.077 174.800 174.900 -0.039 0.000 1.192 155 G CA -0.534 44.539 45.100 -0.044 0.000 0.921 155 G HN 0.620 nan 8.290 nan 0.000 0.512 156 N N 0.155 118.835 118.700 -0.034 0.000 2.448 156 N HA 0.015 4.765 4.740 0.016 0.000 0.250 156 N C 1.861 177.341 175.510 -0.051 0.000 1.136 156 N CA -0.401 52.630 53.050 -0.031 0.000 0.953 156 N CB 0.547 39.020 38.487 -0.023 0.000 1.251 156 N HN 0.598 nan 8.380 nan 0.000 0.502 157 R N 2.618 123.082 120.500 -0.059 0.000 2.193 157 R HA -0.080 4.270 4.340 0.016 0.000 0.229 157 R C 1.041 177.288 176.300 -0.089 0.000 1.110 157 R CA 0.937 56.986 56.100 -0.084 0.000 0.988 157 R CB -0.043 30.207 30.300 -0.083 0.000 0.871 157 R HN 0.350 nan 8.270 nan 0.000 0.458 158 K N 1.048 121.409 120.400 -0.065 0.000 2.283 158 K HA 0.019 4.349 4.320 0.016 0.000 0.202 158 K C 1.726 178.287 176.600 -0.065 0.000 1.048 158 K CA 1.049 57.298 56.287 -0.063 0.000 0.948 158 K CB 0.042 32.515 32.500 -0.046 0.000 0.742 158 K HN 0.261 nan 8.250 nan 0.000 0.458 159 A N 1.706 124.492 122.820 -0.057 0.000 2.261 159 A HA -0.016 4.314 4.320 0.016 0.000 0.208 159 A C 0.731 178.276 177.584 -0.065 0.000 1.223 159 A CA 0.603 52.615 52.037 -0.041 0.000 0.833 159 A CB -0.461 18.529 19.000 -0.017 0.000 0.830 159 A HN 0.339 nan 8.150 nan 0.000 0.483 160 T N -5.051 109.418 114.554 -0.141 0.000 2.865 160 T HA 0.595 4.955 4.350 0.016 0.000 0.294 160 T C -2.901 171.596 174.700 -0.338 0.000 1.119 160 T CA -1.307 60.607 62.100 -0.310 0.000 1.007 160 T CB 2.033 70.681 68.868 -0.367 0.000 1.225 160 T HN -0.086 nan 8.240 nan 0.000 0.515 161 P HA 0.358 nan 4.420 nan 0.000 0.262 161 P C 0.119 177.227 177.300 -0.321 0.000 1.304 161 P CA -0.249 62.635 63.100 -0.361 0.000 0.859 161 P CB 0.052 31.548 31.700 -0.340 0.000 1.310 162 L N 1.966 122.956 121.223 -0.388 0.000 2.417 162 L HA 0.198 4.548 4.340 0.016 0.000 0.268 162 L C -1.336 175.417 176.870 -0.195 0.000 1.158 162 L CA -1.712 52.972 54.840 -0.261 0.000 0.819 162 L CB 0.251 42.157 42.059 -0.256 0.000 1.112 162 L HN -0.183 nan 8.230 nan 0.000 0.458 163 P HA 0.053 nan 4.420 nan 0.000 0.226 163 P C -0.211 176.931 177.300 -0.263 0.000 1.758 163 P CA 0.163 63.161 63.100 -0.170 0.000 0.896 163 P CB -0.783 30.871 31.700 -0.077 0.000 1.784 164 Y N -0.577 119.585 120.300 -0.229 0.000 2.537 164 Y HA 0.443 5.002 4.550 0.016 0.000 0.339 164 Y C 1.099 176.919 175.900 -0.133 0.000 1.066 164 Y CA -0.923 57.060 58.100 -0.194 0.000 1.357 164 Y CB -1.030 37.339 38.460 -0.152 0.000 1.175 164 Y HN 0.405 nan 8.280 nan 0.000 0.525 165 Q N 1.974 121.708 119.800 -0.111 0.000 2.614 165 Q HA 0.530 4.880 4.340 0.016 0.000 0.244 165 Q C 0.451 176.267 176.000 -0.307 0.000 1.097 165 Q CA 0.283 55.988 55.803 -0.164 0.000 0.986 165 Q CB 0.005 28.645 28.738 -0.162 0.000 1.308 165 Q HN 2.289 nan 8.270 nan 0.000 0.546 166 S N -1.168 114.217 115.700 -0.526 0.000 2.587 166 S HA 0.601 5.080 4.470 0.016 0.000 0.269 166 S C -1.048 173.186 174.600 -0.609 0.000 1.154 166 S CA -0.659 57.062 58.200 -0.800 0.000 0.824 166 S CB 1.291 64.266 63.200 -0.375 0.000 1.118 166 S HN 0.753 nan 8.310 nan 0.000 0.462 167 Q N 0.219 119.713 119.800 -0.510 0.000 3.316 167 Q HA 0.283 4.633 4.340 0.016 0.000 0.295 167 Q C -2.401 173.541 176.000 -0.098 0.000 0.805 167 Q CA -1.689 53.979 55.803 -0.224 0.000 0.914 167 Q CB 1.198 29.848 28.738 -0.147 0.000 1.514 167 Q HN 0.458 nan 8.270 nan 0.000 0.387 168 P HA -0.177 nan 4.420 nan 0.000 0.218 168 P C 0.270 177.555 177.300 -0.025 0.000 1.148 168 P CA 1.334 64.405 63.100 -0.050 0.000 0.822 168 P CB 0.381 32.047 31.700 -0.056 0.000 0.784 169 D N -1.224 119.159 120.400 -0.028 0.000 2.327 169 D HA -0.036 4.614 4.640 0.016 0.000 0.205 169 D C 0.680 176.982 176.300 0.003 0.000 0.989 169 D CA 0.301 54.294 54.000 -0.013 0.000 0.873 169 D CB -0.692 40.098 40.800 -0.017 0.000 0.955 169 D HN 0.200 nan 8.370 nan 0.000 0.515 170 D N 1.259 121.666 120.400 0.013 0.000 2.648 170 D HA -0.078 4.572 4.640 0.016 0.000 0.229 170 D C 1.066 177.393 176.300 0.045 0.000 1.119 170 D CA 0.270 54.300 54.000 0.049 0.000 0.850 170 D CB 0.924 41.787 40.800 0.104 0.000 1.169 170 D HN -0.016 nan 8.370 nan 0.000 0.489 171 S N 2.432 118.155 115.700 0.039 0.000 2.474 171 S HA -0.097 4.383 4.470 0.016 0.000 0.235 171 S C 1.300 175.897 174.600 -0.005 0.000 0.997 171 S CA -0.335 57.873 58.200 0.014 0.000 0.949 171 S CB -0.101 63.103 63.200 0.006 0.000 0.766 171 S HN 0.531 nan 8.310 nan 0.000 0.517 172 C N 3.298 122.600 119.300 0.004 0.000 2.349 172 C HA 0.325 4.795 4.460 0.016 0.000 0.348 172 C C 1.309 176.291 174.990 -0.014 0.000 1.223 172 C CA -0.822 58.142 59.018 -0.091 0.000 1.746 172 C CB -0.909 26.603 27.740 -0.380 0.000 2.360 172 C HN 0.389 nan 8.230 nan 0.000 0.533 173 D N 2.937 123.334 120.400 -0.006 0.000 2.103 173 D HA -0.184 4.466 4.640 0.016 0.000 0.190 173 D C 1.700 178.053 176.300 0.089 0.000 0.997 173 D CA 1.684 55.715 54.000 0.050 0.000 0.833 173 D CB -0.354 40.488 40.800 0.070 0.000 0.961 173 D HN 0.915 nan 8.370 nan 0.000 0.447 174 W N 1.019 122.280 121.300 -0.065 0.000 2.301 174 W HA -0.319 4.351 4.660 0.017 0.000 0.325 174 W C 1.919 178.507 176.519 0.114 0.000 1.250 174 W CA 1.344 58.677 57.345 -0.020 0.000 1.261 174 W CB -0.839 28.567 29.460 -0.090 0.000 1.157 174 W HN 0.150 nan 8.180 nan 0.000 0.473 175 Y N 0.004 120.166 120.300 -0.230 0.000 2.365 175 Y HA -0.288 4.272 4.550 0.016 0.000 0.287 175 Y C 2.878 178.686 175.900 -0.152 0.000 1.162 175 Y CA 1.453 59.398 58.100 -0.258 0.000 1.260 175 Y CB -0.350 38.082 38.460 -0.047 0.000 0.976 175 Y HN 0.127 nan 8.280 nan 0.000 0.548 176 R N 0.260 120.787 120.500 0.046 0.000 2.164 176 R HA 0.029 4.379 4.340 0.016 0.000 0.198 176 R C 1.888 178.207 176.300 0.032 0.000 1.028 176 R CA 0.217 56.362 56.100 0.076 0.000 1.083 176 R CB -0.278 30.051 30.300 0.049 0.000 1.026 176 R HN 0.270 nan 8.270 nan 0.000 0.514 177 L N 2.246 123.438 121.223 -0.052 0.000 2.275 177 L HA -0.062 4.287 4.340 0.016 0.000 0.215 177 L C 2.499 179.280 176.870 -0.149 0.000 1.119 177 L CA 1.135 55.946 54.840 -0.048 0.000 0.790 177 L CB -0.359 41.709 42.059 0.015 0.000 0.919 177 L HN 0.323 nan 8.230 nan 0.000 0.443 178 R N -0.697 119.528 120.500 -0.458 0.000 2.316 178 R HA -0.108 4.242 4.340 0.016 0.000 0.202 178 R C 0.990 177.075 176.300 -0.359 0.000 1.029 178 R CA 1.021 56.743 56.100 -0.631 0.000 1.018 178 R CB -0.332 29.073 30.300 -1.493 0.000 0.888 178 R HN 0.526 nan 8.270 nan 0.000 0.471 179 H N -0.163 118.843 119.070 -0.108 0.000 2.755 179 H HA 0.271 4.837 4.556 0.017 0.000 0.273 179 H C -0.428 174.868 175.328 -0.052 0.000 1.055 179 H CA -0.381 55.625 56.048 -0.070 0.000 1.191 179 H CB 0.752 30.458 29.762 -0.093 0.000 1.536 179 H HN 0.143 nan 8.280 nan 0.000 0.529 180 E N 1.918 122.159 120.200 0.068 0.000 2.151 180 E HA 0.099 4.459 4.350 0.016 0.000 0.275 180 E C 0.155 176.784 176.600 0.048 0.000 0.936 180 E CA -0.485 55.943 56.400 0.048 0.000 0.777 180 E CB 2.089 31.814 29.700 0.041 0.000 1.108 180 E HN 0.337 nan 8.360 nan 0.000 0.401 181 E N 1.723 121.943 120.200 0.034 0.000 2.812 181 E HA 0.020 4.380 4.350 0.016 0.000 0.276 181 E C -1.073 175.574 176.600 0.079 0.000 0.946 181 E CA 0.389 56.814 56.400 0.042 0.000 0.971 181 E CB 0.338 30.053 29.700 0.025 0.000 0.960 181 E HN 0.487 nan 8.360 nan 0.000 0.479 182 A N 6.286 129.178 122.820 0.119 0.000 2.667 182 A HA 0.306 4.635 4.320 0.016 0.000 0.291 182 A C -0.347 177.409 177.584 0.286 0.000 1.123 182 A CA -0.649 51.494 52.037 0.177 0.000 0.832 182 A CB 0.831 19.943 19.000 0.186 0.000 1.396 182 A HN 0.566 nan 8.150 nan 0.000 0.401 183 M N 1.696 121.428 119.600 0.221 0.000 2.603 183 M HA 0.181 4.671 4.480 0.016 0.000 0.380 183 M C 0.376 176.765 176.300 0.149 0.000 1.158 183 M CA 0.375 55.776 55.300 0.170 0.000 0.921 183 M CB -0.089 32.513 32.600 0.004 0.000 1.417 183 M HN 0.845 nan 8.290 nan 0.000 0.523 184 T N -3.177 111.531 114.554 0.257 0.000 2.896 184 T HA 0.569 4.929 4.350 0.016 0.000 0.297 184 T C -2.610 172.240 174.700 0.250 0.000 1.108 184 T CA -1.399 60.828 62.100 0.212 0.000 1.004 184 T CB 3.068 72.007 68.868 0.118 0.000 1.159 184 T HN -0.254 nan 8.240 nan 0.000 0.499 185 P HA -0.041 nan 4.420 nan 0.000 0.211 185 P C 1.031 178.389 177.300 0.097 0.000 1.179 185 P CA 1.245 64.431 63.100 0.145 0.000 0.910 185 P CB -0.150 31.619 31.700 0.116 0.000 0.785 186 D N -0.289 120.159 120.400 0.080 0.000 2.191 186 D HA -0.225 4.425 4.640 0.016 0.000 0.190 186 D C 1.958 178.301 176.300 0.070 0.000 1.007 186 D CA 2.084 56.120 54.000 0.060 0.000 0.865 186 D CB -1.095 39.736 40.800 0.052 0.000 0.929 186 D HN 0.136 nan 8.370 nan 0.000 0.447 187 A N 0.295 123.171 122.820 0.093 0.000 1.930 187 A HA -0.103 4.227 4.320 0.016 0.000 0.217 187 A C 2.551 180.201 177.584 0.110 0.000 1.175 187 A CA 1.216 53.316 52.037 0.106 0.000 0.627 187 A CB -0.614 18.461 19.000 0.126 0.000 0.815 187 A HN 0.171 nan 8.150 nan 0.000 0.443 188 V N -0.424 119.547 119.914 0.095 0.000 2.307 188 V HA -0.211 3.919 4.120 0.016 0.000 0.245 188 V C 2.573 178.686 176.094 0.031 0.000 1.045 188 V CA 1.927 64.247 62.300 0.034 0.000 1.024 188 V CB -0.721 31.068 31.823 -0.056 0.000 0.651 188 V HN 0.361 nan 8.190 nan 0.000 0.449 189 V N -0.202 119.732 119.914 0.034 0.000 2.392 189 V HA -0.247 3.883 4.120 0.016 0.000 0.249 189 V C 2.724 178.861 176.094 0.072 0.000 1.059 189 V CA 1.753 64.076 62.300 0.039 0.000 1.051 189 V CB -0.836 31.003 31.823 0.028 0.000 0.658 189 V HN 0.401 nan 8.190 nan 0.000 0.455 190 R N -0.200 120.349 120.500 0.083 0.000 2.091 190 R HA -0.083 4.267 4.340 0.016 0.000 0.238 190 R C 2.171 178.565 176.300 0.156 0.000 1.136 190 R CA 1.392 57.555 56.100 0.105 0.000 0.959 190 R CB -1.149 29.210 30.300 0.098 0.000 0.856 190 R HN 0.441 nan 8.270 nan 0.000 0.437 191 L N -0.233 121.093 121.223 0.172 0.000 1.989 191 L HA -0.214 4.135 4.340 0.016 0.000 0.211 191 L C 2.420 179.416 176.870 0.211 0.000 1.071 191 L CA 1.687 56.690 54.840 0.273 0.000 0.749 191 L CB -0.691 41.531 42.059 0.271 0.000 0.890 191 L HN 0.210 nan 8.230 nan 0.000 0.431 192 A N -0.164 122.677 122.820 0.035 0.000 1.865 192 A HA -0.275 4.055 4.320 0.016 0.000 0.217 192 A C 2.096 179.744 177.584 0.106 0.000 1.191 192 A CA 2.025 53.932 52.037 -0.216 0.000 0.623 192 A CB -0.650 18.038 19.000 -0.520 0.000 0.826 192 A HN 0.478 nan 8.150 nan 0.000 0.444 193 E N -0.453 119.905 120.200 0.263 0.000 2.070 193 E HA -0.184 4.176 4.350 0.016 0.000 0.197 193 E C 2.350 179.143 176.600 0.322 0.000 1.004 193 E CA 1.100 57.719 56.400 0.366 0.000 0.805 193 E CB -0.334 29.486 29.700 0.200 0.000 0.744 193 E HN 0.635 nan 8.360 nan 0.000 0.451 194 A N 1.470 124.449 122.820 0.265 0.000 1.865 194 A HA -0.182 4.148 4.320 0.016 0.000 0.217 194 A C 2.425 180.136 177.584 0.213 0.000 1.191 194 A CA 1.950 54.154 52.037 0.279 0.000 0.623 194 A CB -0.846 18.385 19.000 0.386 0.000 0.826 194 A HN 0.319 nan 8.150 nan 0.000 0.444 195 A N -1.557 121.341 122.820 0.130 0.000 1.908 195 A HA -0.135 4.195 4.320 0.016 0.000 0.218 195 A C 2.141 179.829 177.584 0.173 0.000 1.181 195 A CA 1.860 53.864 52.037 -0.055 0.000 0.627 195 A CB -0.860 18.114 19.000 -0.044 0.000 0.818 195 A HN 0.756 nan 8.150 nan 0.000 0.445 196 Y N 0.641 121.070 120.300 0.214 0.000 2.070 196 Y HA -0.256 4.304 4.550 0.016 0.000 0.280 196 Y C 2.380 178.284 175.900 0.008 0.000 1.148 196 Y CA 2.272 60.481 58.100 0.181 0.000 1.125 196 Y CB -0.702 37.969 38.460 0.352 0.000 0.975 196 Y HN 0.539 nan 8.280 nan 0.000 0.492 197 E N -0.076 120.082 120.200 -0.071 0.000 2.114 197 E HA -0.353 4.007 4.350 0.016 0.000 0.199 197 E C 2.135 178.530 176.600 -0.343 0.000 1.008 197 E CA 2.001 58.255 56.400 -0.243 0.000 0.810 197 E CB -0.204 29.460 29.700 -0.059 0.000 0.739 197 E HN 0.360 nan 8.360 nan 0.000 0.456 198 K N -0.585 119.607 120.400 -0.347 0.000 2.098 198 K HA -0.091 4.239 4.320 0.016 0.000 0.203 198 K C 1.284 177.398 176.600 -0.809 0.000 1.051 198 K CA 1.452 57.367 56.287 -0.619 0.000 0.957 198 K CB -0.134 31.890 32.500 -0.795 0.000 0.738 198 K HN 0.245 nan 8.250 nan 0.000 0.447 199 Y N -1.910 118.061 120.300 -0.550 0.000 2.444 199 Y HA 0.325 4.885 4.550 0.017 0.000 0.252 199 Y C 1.190 176.614 175.900 -0.794 0.000 1.091 199 Y CA -0.011 57.644 58.100 -0.741 0.000 1.276 199 Y CB 1.248 39.093 38.460 -1.025 0.000 1.170 199 Y HN 0.189 nan 8.280 nan 0.000 0.517 200 G N 0.051 108.504 108.800 -0.579 0.000 2.141 200 G HA2 -0.272 3.698 3.960 0.016 0.000 0.231 200 G HA3 -0.272 3.698 3.960 0.016 0.000 0.231 200 G C -0.186 174.635 174.900 -0.131 0.000 0.984 200 G CA -0.576 44.279 45.100 -0.408 0.000 0.660 200 G HN 0.092 nan 8.290 nan 0.000 0.525 201 F N 1.285 121.276 119.950 0.068 0.000 2.623 201 F HA 0.128 4.665 4.527 0.017 0.000 0.386 201 F C 1.625 177.319 175.800 -0.177 0.000 1.068 201 F CA 0.686 58.557 58.000 -0.215 0.000 1.265 201 F CB 0.325 38.832 39.000 -0.821 0.000 1.026 201 F HN 0.094 nan 8.300 nan 0.000 0.568 202 N N 1.160 119.842 118.700 -0.030 0.000 2.454 202 N HA -0.006 4.744 4.740 0.016 0.000 0.177 202 N C -0.397 174.979 175.510 -0.224 0.000 1.049 202 N CA 0.398 53.419 53.050 -0.049 0.000 0.887 202 N CB 0.295 38.791 38.487 0.015 0.000 1.095 202 N HN 0.501 nan 8.380 nan 0.000 0.446 203 D N 0.104 120.270 120.400 -0.391 0.000 2.252 203 D HA 0.446 5.096 4.640 0.016 0.000 0.245 203 D C -0.677 175.076 176.300 -0.912 0.000 1.009 203 D CA -0.187 53.547 54.000 -0.443 0.000 0.870 203 D CB 1.587 42.262 40.800 -0.208 0.000 1.251 203 D HN -0.132 nan 8.370 nan 0.000 0.460 204 F N 0.151 119.951 119.950 -0.250 0.000 2.613 204 F HA 0.427 4.963 4.527 0.016 0.000 0.314 204 F C 0.277 175.917 175.800 -0.267 0.000 1.075 204 F CA -0.997 56.815 58.000 -0.313 0.000 0.945 204 F CB 2.384 41.201 39.000 -0.305 0.000 1.310 204 F HN -0.064 nan 8.300 nan 0.000 0.467 205 K N 1.885 122.244 120.400 -0.070 0.000 2.427 205 K HA 0.704 5.034 4.320 0.016 0.000 0.252 205 K C -2.213 174.336 176.600 -0.085 0.000 0.931 205 K CA -0.814 55.379 56.287 -0.157 0.000 0.793 205 K CB 2.322 34.614 32.500 -0.346 0.000 1.211 205 K HN 0.645 nan 8.250 nan 0.000 0.426 206 L N 3.699 124.854 121.223 -0.114 0.000 2.305 206 L HA 0.440 4.790 4.340 0.016 0.000 0.284 206 L C -0.825 175.945 176.870 -0.166 0.000 1.013 206 L CA -0.375 54.373 54.840 -0.154 0.000 0.819 206 L CB 1.276 43.230 42.059 -0.174 0.000 1.227 206 L HN 0.577 nan 8.230 nan 0.000 0.417 207 K N 3.545 123.752 120.400 -0.321 0.000 2.402 207 K HA 0.523 4.853 4.320 0.016 0.000 0.285 207 K C 0.252 176.848 176.600 -0.006 0.000 1.054 207 K CA 0.505 56.628 56.287 -0.272 0.000 1.001 207 K CB 0.403 32.510 32.500 -0.654 0.000 0.946 207 K HN 0.831 nan 8.250 nan 0.000 0.473 208 G N 1.738 110.585 108.800 0.077 0.000 2.702 208 G HA2 0.475 4.445 3.960 0.016 0.000 0.254 208 G HA3 0.475 4.445 3.960 0.016 0.000 0.254 208 G C 0.394 175.412 174.900 0.198 0.000 1.380 208 G CA -0.540 44.696 45.100 0.227 0.000 1.042 208 G HN 1.024 nan 8.290 nan 0.000 0.557 209 G N -2.628 106.302 108.800 0.217 0.000 2.143 209 G HA2 -0.200 3.770 3.960 0.016 0.000 0.248 209 G HA3 -0.200 3.770 3.960 0.016 0.000 0.248 209 G C 0.778 175.803 174.900 0.207 0.000 0.991 209 G CA 0.808 46.019 45.100 0.185 0.000 0.689 209 G HN 1.053 nan 8.290 nan 0.000 0.522 210 V N -0.473 119.553 119.914 0.187 0.000 2.627 210 V HA 0.413 4.543 4.120 0.016 0.000 0.239 210 V C 1.857 177.959 176.094 0.013 0.000 1.077 210 V CA 1.525 63.880 62.300 0.092 0.000 1.103 210 V CB -0.128 31.736 31.823 0.069 0.000 0.802 210 V HN 0.350 nan 8.190 nan 0.000 0.482 211 L N -0.662 120.531 121.223 -0.049 0.000 2.585 211 L HA 0.736 5.086 4.340 0.016 0.000 0.260 211 L C 0.404 177.304 176.870 0.050 0.000 1.085 211 L CA -0.716 54.086 54.840 -0.064 0.000 0.913 211 L CB 0.614 42.555 42.059 -0.197 0.000 1.638 211 L HN 0.164 nan 8.230 nan 0.000 0.531 212 A N -0.205 122.621 122.820 0.011 0.000 2.450 212 A HA 0.381 4.710 4.320 0.016 0.000 0.255 212 A C 1.103 178.690 177.584 0.005 0.000 1.096 212 A CA 0.307 52.351 52.037 0.010 0.000 0.778 212 A CB 0.361 19.342 19.000 -0.033 0.000 1.031 212 A HN 0.887 nan 8.150 nan 0.000 0.494 213 G N 1.900 110.664 108.800 -0.059 0.000 2.529 213 G HA2 -0.348 3.622 3.960 0.016 0.000 0.219 213 G HA3 -0.348 3.622 3.960 0.016 0.000 0.219 213 G C 1.218 175.973 174.900 -0.241 0.000 1.177 213 G CA 1.295 46.234 45.100 -0.269 0.000 0.773 213 G HN 0.996 nan 8.290 nan 0.000 0.573 214 E N 0.160 120.207 120.200 -0.256 0.000 2.209 214 E HA -0.154 4.206 4.350 0.016 0.000 0.196 214 E C 2.084 178.629 176.600 -0.093 0.000 0.993 214 E CA 1.456 57.736 56.400 -0.199 0.000 0.819 214 E CB -0.286 29.287 29.700 -0.211 0.000 0.745 214 E HN 0.650 nan 8.360 nan 0.000 0.477 215 E N 1.018 121.188 120.200 -0.050 0.000 2.021 215 E HA -0.160 4.200 4.350 0.016 0.000 0.189 215 E C 1.986 178.639 176.600 0.087 0.000 0.980 215 E CA 0.948 57.350 56.400 0.002 0.000 0.803 215 E CB 0.067 29.753 29.700 -0.022 0.000 0.766 215 E HN 0.351 nan 8.360 nan 0.000 0.449 216 E N 0.227 120.510 120.200 0.138 0.000 2.273 216 E HA -0.225 4.135 4.350 0.016 0.000 0.198 216 E C 1.873 178.634 176.600 0.269 0.000 1.002 216 E CA 0.621 57.209 56.400 0.314 0.000 0.828 216 E CB -0.112 29.835 29.700 0.413 0.000 0.747 216 E HN 0.272 nan 8.360 nan 0.000 0.491 217 A N 1.662 124.591 122.820 0.182 0.000 1.972 217 A HA -0.205 4.125 4.320 0.016 0.000 0.219 217 A C 1.950 179.666 177.584 0.221 0.000 1.169 217 A CA 1.160 53.318 52.037 0.201 0.000 0.635 217 A CB -0.134 18.979 19.000 0.188 0.000 0.810 217 A HN 0.083 nan 8.150 nan 0.000 0.446 218 E N 0.124 120.436 120.200 0.187 0.000 2.152 218 E HA -0.072 4.288 4.350 0.016 0.000 0.192 218 E C 2.160 178.843 176.600 0.139 0.000 0.983 218 E CA 1.068 57.569 56.400 0.167 0.000 0.818 218 E CB -0.601 29.173 29.700 0.124 0.000 0.758 218 E HN 0.513 nan 8.360 nan 0.000 0.467 219 S N 0.971 116.770 115.700 0.166 0.000 2.400 219 S HA -0.115 4.365 4.470 0.016 0.000 0.232 219 S C 1.905 176.552 174.600 0.078 0.000 1.025 219 S CA 0.677 58.959 58.200 0.137 0.000 0.993 219 S CB -0.065 63.248 63.200 0.189 0.000 0.808 219 S HN 0.175 nan 8.310 nan 0.000 0.478 220 I N 0.893 121.519 120.570 0.093 0.000 2.233 220 I HA -0.061 4.118 4.170 0.016 0.000 0.243 220 I C 2.312 178.449 176.117 0.033 0.000 1.093 220 I CA 0.913 62.245 61.300 0.053 0.000 1.380 220 I CB -1.612 36.425 38.000 0.062 0.000 1.067 220 I HN 0.144 nan 8.210 nan 0.000 0.413 221 V N 1.713 121.652 119.914 0.041 0.000 2.324 221 V HA -0.302 3.828 4.120 0.016 0.000 0.250 221 V C 2.872 178.978 176.094 0.020 0.000 1.060 221 V CA 1.905 64.211 62.300 0.010 0.000 1.042 221 V CB -1.297 30.547 31.823 0.036 0.000 0.650 221 V HN 0.453 nan 8.190 nan 0.000 0.450 222 A N -0.078 122.766 122.820 0.039 0.000 1.849 222 A HA -0.243 4.087 4.320 0.016 0.000 0.217 222 A C 2.184 179.780 177.584 0.020 0.000 1.202 222 A CA 2.306 54.360 52.037 0.028 0.000 0.629 222 A CB -0.854 18.173 19.000 0.044 0.000 0.834 222 A HN 0.403 nan 8.150 nan 0.000 0.447 223 L N -0.314 120.928 121.223 0.032 0.000 2.013 223 L HA -0.198 4.152 4.340 0.016 0.000 0.212 223 L C 2.840 179.782 176.870 0.121 0.000 1.073 223 L CA 2.322 57.201 54.840 0.065 0.000 0.753 223 L CB -0.866 41.192 42.059 -0.003 0.000 0.890 223 L HN 0.426 nan 8.230 nan 0.000 0.432 224 A N -1.793 121.066 122.820 0.065 0.000 2.015 224 A HA -0.222 4.108 4.320 0.016 0.000 0.219 224 A C 2.135 179.744 177.584 0.040 0.000 1.163 224 A CA 1.562 53.638 52.037 0.066 0.000 0.646 224 A CB -0.396 18.616 19.000 0.020 0.000 0.806 224 A HN 0.651 nan 8.150 nan 0.000 0.448 225 Q N -1.127 118.675 119.800 0.004 0.000 2.083 225 Q HA -0.147 4.203 4.340 0.016 0.000 0.198 225 Q C 2.313 178.256 176.000 -0.095 0.000 0.969 225 Q CA 1.320 57.102 55.803 -0.034 0.000 0.838 225 Q CB -0.193 28.524 28.738 -0.034 0.000 0.900 225 Q HN 0.553 nan 8.270 nan 0.000 0.436 226 R N 0.821 121.230 120.500 -0.152 0.000 2.081 226 R HA -0.094 4.256 4.340 0.016 0.000 0.235 226 R C -0.217 175.704 176.300 -0.632 0.000 1.131 226 R CA 1.364 57.208 56.100 -0.427 0.000 0.960 226 R CB -0.114 29.860 30.300 -0.542 0.000 0.856 226 R HN 0.107 nan 8.270 nan 0.000 0.436 227 F N 0.816 120.719 119.950 -0.079 0.000 2.564 227 F HA 0.390 4.927 4.527 0.017 0.000 0.361 227 F C -1.683 174.102 175.800 -0.026 0.000 1.161 227 F CA -2.268 55.695 58.000 -0.061 0.000 1.198 227 F CB 2.141 41.118 39.000 -0.038 0.000 1.424 227 F HN 0.022 nan 8.300 nan 0.000 0.517 228 P HA -0.083 nan 4.420 nan 0.000 0.237 228 P C 0.464 177.808 177.300 0.073 0.000 1.178 228 P CA 1.095 64.234 63.100 0.065 0.000 0.766 228 P CB 0.335 32.047 31.700 0.021 0.000 0.876 229 Q N -1.166 118.694 119.800 0.100 0.000 2.159 229 Q HA 0.361 4.711 4.340 0.016 0.000 0.217 229 Q C 0.326 176.375 176.000 0.082 0.000 0.818 229 Q CA -0.396 55.453 55.803 0.078 0.000 1.008 229 Q CB 0.907 29.685 28.738 0.067 0.000 1.148 229 Q HN 0.108 nan 8.270 nan 0.000 0.491 230 A N 1.081 123.967 122.820 0.110 0.000 2.302 230 A HA 0.484 4.814 4.320 0.016 0.000 0.285 230 A C -0.254 177.367 177.584 0.061 0.000 1.105 230 A CA -0.347 51.741 52.037 0.085 0.000 0.816 230 A CB 0.586 19.665 19.000 0.132 0.000 1.067 230 A HN 0.194 nan 8.150 nan 0.000 0.489 231 R N 0.321 120.842 120.500 0.034 0.000 2.254 231 R HA 0.571 4.921 4.340 0.016 0.000 0.318 231 R C -1.218 175.088 176.300 0.011 0.000 1.031 231 R CA 0.089 56.215 56.100 0.043 0.000 0.905 231 R CB 0.646 30.987 30.300 0.070 0.000 1.050 231 R HN 0.654 nan 8.270 nan 0.000 0.456 232 I N 0.583 121.133 120.570 -0.034 0.000 2.769 232 I HA 0.339 4.519 4.170 0.016 0.000 0.298 232 I C -0.145 175.786 176.117 -0.311 0.000 1.128 232 I CA -0.492 60.744 61.300 -0.107 0.000 1.031 232 I CB 2.650 40.629 38.000 -0.035 0.000 1.235 232 I HN 0.432 nan 8.210 nan 0.000 0.423 233 T N 4.481 118.811 114.554 -0.374 0.000 2.900 233 T HA 0.697 5.057 4.350 0.016 0.000 0.303 233 T C -1.899 172.656 174.700 -0.241 0.000 1.142 233 T CA -0.419 61.374 62.100 -0.511 0.000 1.007 233 T CB 1.517 69.727 68.868 -1.096 0.000 1.156 233 T HN 0.398 nan 8.240 nan 0.000 0.490 234 L N 3.455 124.582 121.223 -0.160 0.000 2.356 234 L HA 0.737 5.087 4.340 0.016 0.000 0.277 234 L C -1.308 175.514 176.870 -0.079 0.000 0.996 234 L CA -0.377 54.438 54.840 -0.042 0.000 0.822 234 L CB 1.792 43.918 42.059 0.111 0.000 1.256 234 L HN 0.551 nan 8.230 nan 0.000 0.413 235 D N 6.591 126.940 120.400 -0.084 0.000 2.464 235 D HA 0.468 5.118 4.640 0.016 0.000 0.243 235 D C -2.188 174.023 176.300 -0.149 0.000 1.104 235 D CA -1.980 51.948 54.000 -0.120 0.000 0.883 235 D CB 1.902 42.674 40.800 -0.047 0.000 1.050 235 D HN 0.374 nan 8.370 nan 0.000 0.524 236 P HA 0.129 nan 4.420 nan 0.000 0.255 236 P C -0.628 176.489 177.300 -0.305 0.000 1.248 236 P CA 0.057 62.889 63.100 -0.447 0.000 0.807 236 P CB -0.083 30.827 31.700 -1.318 0.000 1.150 237 N N -0.383 118.190 118.700 -0.212 0.000 2.758 237 N HA -0.164 4.586 4.740 0.016 0.000 0.248 237 N C 0.856 176.295 175.510 -0.117 0.000 1.076 237 N CA 0.642 53.637 53.050 -0.091 0.000 0.696 237 N CB -1.786 36.724 38.487 0.037 0.000 0.979 237 N HN 0.326 nan 8.380 nan 0.000 0.550 238 G N -1.604 107.057 108.800 -0.232 0.000 2.166 238 G HA2 -0.310 3.659 3.960 0.016 0.000 0.260 238 G HA3 -0.310 3.659 3.960 0.016 0.000 0.260 238 G C 1.233 176.037 174.900 -0.161 0.000 0.986 238 G CA 0.958 45.943 45.100 -0.191 0.000 0.683 238 G HN 0.974 nan 8.290 nan 0.000 0.527 239 A N -0.401 122.285 122.820 -0.222 0.000 1.883 239 A HA 0.148 4.478 4.320 0.016 0.000 0.217 239 A C 1.381 178.989 177.584 0.041 0.000 1.186 239 A CA 1.515 53.494 52.037 -0.097 0.000 0.624 239 A CB -0.397 18.560 19.000 -0.072 0.000 0.822 239 A HN 0.749 nan 8.150 nan 0.000 0.444 240 W N 0.962 122.270 121.300 0.014 0.000 2.170 240 W HA 0.444 5.114 4.660 0.015 0.000 0.336 240 W C 1.026 177.553 176.519 0.013 0.000 1.283 240 W CA -0.736 56.618 57.345 0.015 0.000 1.224 240 W CB -0.457 29.018 29.460 0.025 0.000 1.132 240 W HN 0.394 nan 8.180 nan 0.000 0.571 241 S N 1.593 117.452 115.700 0.265 0.000 2.596 241 S HA 0.046 4.526 4.470 0.016 0.000 0.260 241 S C 0.914 175.628 174.600 0.191 0.000 1.336 241 S CA -0.375 57.925 58.200 0.166 0.000 0.993 241 S CB 0.815 64.084 63.200 0.114 0.000 0.923 241 S HN 0.466 nan 8.310 nan 0.000 0.567 242 L N 1.478 122.788 121.223 0.144 0.000 2.046 242 L HA -0.034 4.316 4.340 0.016 0.000 0.208 242 L C 2.092 179.070 176.870 0.180 0.000 1.077 242 L CA 1.937 56.879 54.840 0.170 0.000 0.747 242 L CB -1.289 40.839 42.059 0.115 0.000 0.896 242 L HN 0.740 nan 8.230 nan 0.000 0.432 243 N N 0.122 118.890 118.700 0.113 0.000 2.120 243 N HA -0.197 4.553 4.740 0.016 0.000 0.188 243 N C 1.782 177.343 175.510 0.084 0.000 1.024 243 N CA 1.645 54.744 53.050 0.081 0.000 0.852 243 N CB -0.134 38.380 38.487 0.045 0.000 1.003 243 N HN 0.558 nan 8.380 nan 0.000 0.424 244 E N 0.580 120.833 120.200 0.089 0.000 2.023 244 E HA -0.127 4.233 4.350 0.016 0.000 0.196 244 E C 1.974 178.619 176.600 0.075 0.000 1.003 244 E CA 1.272 57.692 56.400 0.034 0.000 0.809 244 E CB -0.160 29.564 29.700 0.040 0.000 0.755 244 E HN 0.344 nan 8.360 nan 0.000 0.449 245 A N 1.085 124.075 122.820 0.284 0.000 1.917 245 A HA -0.236 4.094 4.320 0.016 0.000 0.219 245 A C 2.173 180.064 177.584 0.513 0.000 1.182 245 A CA 1.481 53.827 52.037 0.516 0.000 0.633 245 A CB -0.775 18.534 19.000 0.515 0.000 0.819 245 A HN 0.206 nan 8.150 nan 0.000 0.448 246 I N -0.894 119.885 120.570 0.349 0.000 2.226 246 I HA -0.259 3.921 4.170 0.016 0.000 0.245 246 I C 2.539 178.712 176.117 0.094 0.000 1.100 246 I CA 1.854 63.256 61.300 0.171 0.000 1.374 246 I CB -0.283 37.757 38.000 0.068 0.000 1.057 246 I HN 0.384 nan 8.210 nan 0.000 0.413 247 K N 1.565 122.003 120.400 0.062 0.000 2.032 247 K HA -0.186 4.144 4.320 0.016 0.000 0.209 247 K C 2.124 178.755 176.600 0.051 0.000 1.048 247 K CA 1.613 57.914 56.287 0.023 0.000 0.927 247 K CB -0.094 32.388 32.500 -0.030 0.000 0.712 247 K HN 0.227 nan 8.250 nan 0.000 0.441 248 I N 0.405 120.983 120.570 0.014 0.000 2.142 248 I HA -0.211 3.969 4.170 0.016 0.000 0.240 248 I C 2.513 178.735 176.117 0.176 0.000 1.078 248 I CA 1.508 62.829 61.300 0.035 0.000 1.343 248 I CB -0.821 37.025 38.000 -0.256 0.000 1.046 248 I HN 0.412 nan 8.210 nan 0.000 0.405 249 G N 1.017 109.958 108.800 0.235 0.000 2.446 249 G HA2 -0.227 3.743 3.960 0.016 0.000 0.217 249 G HA3 -0.227 3.743 3.960 0.016 0.000 0.217 249 G C 1.727 176.688 174.900 0.102 0.000 1.168 249 G CA 0.518 45.760 45.100 0.236 0.000 0.771 249 G HN 0.290 nan 8.290 nan 0.000 0.551 250 K N -0.639 119.800 120.400 0.066 0.000 2.152 250 K HA -0.129 4.201 4.320 0.016 0.000 0.206 250 K C 2.144 178.788 176.600 0.072 0.000 1.048 250 K CA 1.153 57.461 56.287 0.035 0.000 0.933 250 K CB -0.285 32.229 32.500 0.024 0.000 0.721 250 K HN 0.482 nan 8.250 nan 0.000 0.447 251 Y N 1.374 121.673 120.300 -0.001 0.000 2.153 251 Y HA -0.083 4.477 4.550 0.016 0.000 0.289 251 Y C 1.591 177.496 175.900 0.009 0.000 1.127 251 Y CA 1.225 59.322 58.100 -0.005 0.000 1.131 251 Y CB -0.210 38.236 38.460 -0.023 0.000 0.995 251 Y HN -0.111 nan 8.280 nan 0.000 0.505 252 L N 1.042 122.178 121.223 -0.145 0.000 2.660 252 L HA -0.024 4.326 4.340 0.016 0.000 0.238 252 L C 2.192 179.005 176.870 -0.096 0.000 1.161 252 L CA 0.272 55.001 54.840 -0.185 0.000 0.937 252 L CB -0.406 41.656 42.059 0.005 0.000 1.122 252 L HN 0.200 nan 8.230 nan 0.000 0.435 253 K N 1.121 121.475 120.400 -0.078 0.000 2.015 253 K HA -0.188 4.142 4.320 0.016 0.000 0.216 253 K C 1.818 178.395 176.600 -0.039 0.000 1.052 253 K CA 1.839 58.104 56.287 -0.037 0.000 0.937 253 K CB -0.274 32.210 32.500 -0.027 0.000 0.719 253 K HN 0.444 nan 8.250 nan 0.000 0.446 254 G N -0.551 108.210 108.800 -0.066 0.000 2.776 254 G HA2 -0.085 3.885 3.960 0.016 0.000 0.209 254 G HA3 -0.085 3.885 3.960 0.016 0.000 0.209 254 G C 1.109 175.983 174.900 -0.042 0.000 1.145 254 G CA 0.531 45.603 45.100 -0.046 0.000 0.791 254 G HN 0.265 nan 8.290 nan 0.000 0.530 255 S N -0.463 115.204 115.700 -0.056 0.000 2.591 255 S HA 0.271 4.751 4.470 0.016 0.000 0.235 255 S C 0.809 175.395 174.600 -0.024 0.000 1.074 255 S CA -0.416 57.759 58.200 -0.041 0.000 0.925 255 S CB 0.186 63.349 63.200 -0.063 0.000 0.818 255 S HN 0.148 nan 8.310 nan 0.000 0.535 256 L N 2.158 123.368 121.223 -0.023 0.000 2.367 256 L HA 0.300 4.650 4.340 0.016 0.000 0.275 256 L C 1.319 178.183 176.870 -0.009 0.000 1.129 256 L CA -0.441 54.378 54.840 -0.034 0.000 0.839 256 L CB 1.036 43.093 42.059 -0.002 0.000 1.133 256 L HN 0.271 nan 8.230 nan 0.000 0.453 257 A N 4.655 127.452 122.820 -0.038 0.000 1.975 257 A HA 0.030 4.360 4.320 0.016 0.000 0.215 257 A C 0.171 177.889 177.584 0.223 0.000 1.170 257 A CA 1.012 53.104 52.037 0.092 0.000 0.656 257 A CB 0.047 19.137 19.000 0.150 0.000 0.821 257 A HN 0.749 nan 8.150 nan 0.000 0.449 258 Y N -5.197 115.129 120.300 0.043 0.000 2.662 258 Y HA 0.627 5.187 4.550 0.017 0.000 0.334 258 Y C -0.775 175.170 175.900 0.075 0.000 1.185 258 Y CA -1.437 56.700 58.100 0.063 0.000 1.074 258 Y CB 0.548 39.028 38.460 0.034 0.000 1.330 258 Y HN 0.182 nan 8.280 nan 0.000 0.458 259 A N 2.056 125.004 122.820 0.213 0.000 2.273 259 A HA 0.482 4.812 4.320 0.016 0.000 0.320 259 A C -0.612 177.034 177.584 0.103 0.000 1.358 259 A CA -0.559 51.546 52.037 0.114 0.000 0.910 259 A CB 0.322 19.458 19.000 0.227 0.000 1.159 259 A HN 0.730 nan 8.150 nan 0.000 0.526 260 E N 2.953 123.179 120.200 0.042 0.000 2.223 260 E HA 0.180 4.540 4.350 0.016 0.000 0.282 260 E C -0.660 175.876 176.600 -0.105 0.000 1.046 260 E CA -0.444 55.985 56.400 0.048 0.000 0.857 260 E CB 0.291 30.040 29.700 0.082 0.000 1.055 260 E HN 0.638 nan 8.360 nan 0.000 0.409 261 D N 4.871 125.203 120.400 -0.112 0.000 2.720 261 D HA -0.162 4.488 4.640 0.016 0.000 0.229 261 D C -1.738 174.357 176.300 -0.341 0.000 1.198 261 D CA 0.292 54.183 54.000 -0.182 0.000 0.639 261 D CB -0.435 40.297 40.800 -0.113 0.000 1.003 261 D HN 0.495 nan 8.370 nan 0.000 0.411 262 P HA -0.115 nan 4.420 nan 0.000 0.216 262 P C 0.910 177.950 177.300 -0.433 0.000 1.150 262 P CA 1.275 64.033 63.100 -0.571 0.000 0.837 262 P CB 0.122 31.311 31.700 -0.852 0.000 0.786 263 C N -4.427 114.670 119.300 -0.338 0.000 3.318 263 C HA 0.956 5.426 4.460 0.016 0.000 0.329 263 C C 0.323 175.254 174.990 -0.099 0.000 1.449 263 C CA -0.332 58.598 59.018 -0.148 0.000 1.397 263 C CB 1.515 29.243 27.740 -0.020 0.000 1.810 263 C HN 0.369 nan 8.230 nan 0.000 0.449 264 G N -0.752 108.031 108.800 -0.029 0.000 2.815 264 G HA2 0.814 4.784 3.960 0.016 0.000 0.305 264 G HA3 0.814 4.784 3.960 0.016 0.000 0.305 264 G C -0.507 174.413 174.900 0.034 0.000 1.277 264 G CA -0.126 44.971 45.100 -0.006 0.000 0.795 264 G HN 1.789 nan 8.290 nan 0.000 0.528 265 A N -0.384 122.459 122.820 0.037 0.000 2.555 265 A HA 0.544 4.874 4.320 0.016 0.000 0.233 265 A C 0.415 178.045 177.584 0.076 0.000 1.060 265 A CA 1.372 53.448 52.037 0.065 0.000 0.759 265 A CB -0.269 18.753 19.000 0.038 0.000 0.995 265 A HN 1.533 nan 8.150 nan 0.000 0.506 266 E N 0.301 120.576 120.200 0.125 0.000 2.500 266 E HA 0.274 4.633 4.350 0.016 0.000 0.288 266 E C -0.648 176.085 176.600 0.222 0.000 1.147 266 E CA -0.501 55.974 56.400 0.126 0.000 0.916 266 E CB -0.127 29.634 29.700 0.101 0.000 1.181 266 E HN 0.680 nan 8.360 nan 0.000 0.433 267 Q N 0.736 120.628 119.800 0.155 0.000 2.494 267 Q HA -0.297 4.053 4.340 0.016 0.000 0.272 267 Q C 0.853 176.865 176.000 0.020 0.000 1.145 267 Q CA 1.443 57.351 55.803 0.175 0.000 0.943 267 Q CB -1.918 27.023 28.738 0.338 0.000 1.338 267 Q HN 1.526 nan 8.270 nan 0.000 0.492 268 G N -1.477 107.276 108.800 -0.079 0.000 2.253 268 G HA2 -0.333 3.637 3.960 0.016 0.000 0.251 268 G HA3 -0.333 3.637 3.960 0.016 0.000 0.251 268 G C -0.026 174.651 174.900 -0.372 0.000 0.998 268 G CA 0.264 45.197 45.100 -0.278 0.000 0.621 268 G HN 0.310 nan 8.290 nan 0.000 0.524 269 F N 2.403 122.354 119.950 0.001 0.000 2.375 269 F HA 0.612 5.144 4.527 0.009 0.000 0.333 269 F C 1.278 177.078 175.800 -0.001 0.000 1.104 269 F CA -0.105 57.897 58.000 0.003 0.000 1.149 269 F CB 1.356 40.365 39.000 0.016 0.000 1.190 269 F HN 0.263 nan 8.300 nan 0.000 0.533 270 S N 0.769 116.578 115.700 0.182 0.000 2.645 270 S HA 0.418 4.898 4.470 0.016 0.000 0.266 270 S C 1.266 175.927 174.600 0.102 0.000 1.258 270 S CA -0.349 57.907 58.200 0.092 0.000 0.990 270 S CB 1.187 64.409 63.200 0.037 0.000 0.967 270 S HN 0.843 nan 8.310 nan 0.000 0.556 271 G N 0.847 109.684 108.800 0.061 0.000 2.446 271 G HA2 -0.208 3.761 3.960 0.016 0.000 0.217 271 G HA3 -0.208 3.761 3.960 0.016 0.000 0.217 271 G C 1.525 176.461 174.900 0.060 0.000 1.168 271 G CA 0.619 45.748 45.100 0.048 0.000 0.771 271 G HN 0.788 nan 8.290 nan 0.000 0.551 272 R N 0.389 120.932 120.500 0.071 0.000 2.091 272 R HA -0.034 4.316 4.340 0.016 0.000 0.238 272 R C 2.605 178.962 176.300 0.094 0.000 1.136 272 R CA 1.585 57.738 56.100 0.088 0.000 0.959 272 R CB -0.251 30.113 30.300 0.106 0.000 0.856 272 R HN 0.491 nan 8.270 nan 0.000 0.437 273 E N -0.105 120.157 120.200 0.103 0.000 2.072 273 E HA -0.134 4.226 4.350 0.016 0.000 0.191 273 E C 2.053 178.692 176.600 0.065 0.000 0.985 273 E CA 1.254 57.719 56.400 0.108 0.000 0.801 273 E CB 0.008 29.822 29.700 0.190 0.000 0.750 273 E HN 0.069 nan 8.360 nan 0.000 0.452 274 V N 1.530 121.487 119.914 0.072 0.000 2.255 274 V HA -0.302 3.828 4.120 0.016 0.000 0.247 274 V C 2.366 178.515 176.094 0.091 0.000 1.051 274 V CA 1.674 64.002 62.300 0.047 0.000 1.018 274 V CB -0.425 31.435 31.823 0.061 0.000 0.641 274 V HN 0.351 nan 8.190 nan 0.000 0.445 275 M N -0.323 119.331 119.600 0.089 0.000 2.149 275 M HA -0.189 4.301 4.480 0.016 0.000 0.261 275 M C 2.345 178.761 176.300 0.194 0.000 1.064 275 M CA 2.151 57.524 55.300 0.121 0.000 1.102 275 M CB -0.883 31.752 32.600 0.058 0.000 1.369 275 M HN 0.460 nan 8.290 nan 0.000 0.408 276 A N 0.450 123.349 122.820 0.131 0.000 1.969 276 A HA -0.144 4.186 4.320 0.016 0.000 0.218 276 A C 1.900 179.544 177.584 0.100 0.000 1.169 276 A CA 1.396 53.502 52.037 0.115 0.000 0.635 276 A CB -0.519 18.531 19.000 0.085 0.000 0.810 276 A HN 0.607 nan 8.150 nan 0.000 0.445 277 E N -1.246 119.005 120.200 0.084 0.000 2.158 277 E HA -0.098 4.262 4.350 0.016 0.000 0.191 277 E C 1.709 178.360 176.600 0.085 0.000 0.982 277 E CA 0.991 57.418 56.400 0.045 0.000 0.823 277 E CB -0.306 29.381 29.700 -0.020 0.000 0.766 277 E HN 0.714 nan 8.360 nan 0.000 0.468 278 F N 2.487 122.446 119.950 0.014 0.000 2.069 278 F HA -0.189 4.344 4.527 0.011 0.000 0.298 278 F C 2.476 178.302 175.800 0.045 0.000 1.113 278 F CA 1.668 59.691 58.000 0.039 0.000 1.214 278 F CB -0.064 38.973 39.000 0.061 0.000 0.978 278 F HN -0.231 nan 8.300 nan 0.000 0.474 279 R N 0.210 120.842 120.500 0.220 0.000 2.113 279 R HA -0.268 4.082 4.340 0.016 0.000 0.244 279 R C 2.609 178.874 176.300 -0.059 0.000 1.142 279 R CA 2.278 58.442 56.100 0.106 0.000 0.953 279 R CB -0.440 29.966 30.300 0.176 0.000 0.860 279 R HN 0.375 nan 8.270 nan 0.000 0.438 280 R N -0.658 119.822 120.500 -0.034 0.000 2.153 280 R HA 0.005 4.355 4.340 0.016 0.000 0.218 280 R C 1.899 178.144 176.300 -0.093 0.000 1.072 280 R CA 1.129 57.202 56.100 -0.045 0.000 0.990 280 R CB -0.059 30.233 30.300 -0.012 0.000 0.889 280 R HN 0.286 nan 8.270 nan 0.000 0.452 281 A N 0.016 122.751 122.820 -0.142 0.000 1.970 281 A HA -0.087 4.243 4.320 0.016 0.000 0.216 281 A C 2.056 179.521 177.584 -0.197 0.000 1.170 281 A CA 1.632 53.580 52.037 -0.147 0.000 0.645 281 A CB -0.397 18.529 19.000 -0.124 0.000 0.816 281 A HN 0.570 nan 8.150 nan 0.000 0.447 282 T N -5.365 108.988 114.554 -0.335 0.000 3.023 282 T HA 0.393 4.752 4.350 0.016 0.000 0.249 282 T C 1.446 176.037 174.700 -0.181 0.000 1.050 282 T CA 1.207 63.120 62.100 -0.312 0.000 1.088 282 T CB 0.020 68.535 68.868 -0.588 0.000 0.946 282 T HN 1.679 nan 8.240 nan 0.000 0.480 283 G N 1.384 110.094 108.800 -0.151 0.000 2.147 283 G HA2 -0.183 3.787 3.960 0.016 0.000 0.244 283 G HA3 -0.183 3.787 3.960 0.016 0.000 0.244 283 G C -0.168 174.716 174.900 -0.026 0.000 1.005 283 G CA 0.281 45.343 45.100 -0.063 0.000 0.713 283 G HN 0.649 nan 8.290 nan 0.000 0.515 284 L N 0.724 121.928 121.223 -0.033 0.000 2.322 284 L HA 0.506 4.856 4.340 0.016 0.000 0.279 284 L C -1.873 175.097 176.870 0.166 0.000 1.036 284 L CA -2.328 52.560 54.840 0.080 0.000 0.807 284 L CB 1.907 44.047 42.059 0.134 0.000 1.226 284 L HN -0.134 nan 8.230 nan 0.000 0.433 285 P HA 0.166 nan 4.420 nan 0.000 0.279 285 P C -0.845 176.622 177.300 0.277 0.000 1.239 285 P CA -0.281 62.938 63.100 0.199 0.000 0.789 285 P CB 1.037 32.844 31.700 0.179 0.000 0.933 286 T N -0.606 114.080 114.554 0.221 0.000 2.940 286 T HA 0.860 5.220 4.350 0.016 0.000 0.288 286 T C -0.606 174.160 174.700 0.110 0.000 1.033 286 T CA -0.809 61.415 62.100 0.205 0.000 1.033 286 T CB 1.785 70.760 68.868 0.180 0.000 1.079 286 T HN 0.404 nan 8.240 nan 0.000 0.496 287 A N 0.753 123.637 122.820 0.107 0.000 2.532 287 A HA 0.951 5.281 4.320 0.016 0.000 0.290 287 A C -0.212 177.391 177.584 0.031 0.000 1.143 287 A CA -0.857 51.189 52.037 0.015 0.000 0.728 287 A CB 1.814 20.783 19.000 -0.051 0.000 1.317 287 A HN 1.264 nan 8.150 nan 0.000 0.414 288 T N -0.165 114.397 114.554 0.014 0.000 2.886 288 T HA 0.450 4.810 4.350 0.016 0.000 0.330 288 T C -1.354 173.381 174.700 0.060 0.000 1.488 288 T CA -0.027 62.092 62.100 0.032 0.000 1.054 288 T CB 0.974 69.861 68.868 0.032 0.000 1.348 288 T HN 1.110 nan 8.240 nan 0.000 0.489 289 N N 2.877 121.613 118.700 0.060 0.000 2.307 289 N HA 0.197 4.947 4.740 0.016 0.000 0.248 289 N C 0.374 175.857 175.510 -0.045 0.000 1.322 289 N CA -0.313 52.779 53.050 0.070 0.000 0.861 289 N CB 0.529 39.028 38.487 0.019 0.000 1.303 289 N HN 0.567 nan 8.380 nan 0.000 0.498 290 M N 0.000 119.591 119.600 -0.016 0.000 2.180 290 M HA 0.321 4.811 4.480 0.016 0.000 0.289 290 M C 1.407 177.692 176.300 -0.026 0.000 1.089 290 M CA 0.262 55.527 55.300 -0.058 0.000 1.120 290 M CB 0.654 33.225 32.600 -0.048 0.000 1.864 290 M HN 0.112 nan 8.290 nan 0.000 0.636 291 I N -2.242 118.338 120.570 0.017 0.000 4.018 291 I HA 0.540 4.720 4.170 0.016 0.000 0.337 291 I C 0.464 176.629 176.117 0.080 0.000 1.327 291 I CA -0.149 61.173 61.300 0.037 0.000 1.100 291 I CB 0.553 38.577 38.000 0.040 0.000 1.025 291 I HN 0.023 nan 8.210 nan 0.000 0.396 292 A N 1.490 124.378 122.820 0.113 0.000 3.409 292 A HA 0.425 4.754 4.320 0.016 0.000 0.282 292 A C 0.662 178.423 177.584 0.295 0.000 1.064 292 A CA 0.095 52.244 52.037 0.186 0.000 0.889 292 A CB -0.558 18.552 19.000 0.183 0.000 1.251 292 A HN 0.362 nan 8.150 nan 0.000 0.538 293 T N -2.820 111.812 114.554 0.130 0.000 3.069 293 T HA 0.361 4.721 4.350 0.016 0.000 0.252 293 T C 0.186 174.541 174.700 -0.574 0.000 1.053 293 T CA 0.776 62.891 62.100 0.024 0.000 0.964 293 T CB -0.380 68.408 68.868 -0.133 0.000 1.005 293 T HN 0.652 nan 8.240 nan 0.000 0.532 294 D N -1.794 118.341 120.400 -0.442 0.000 2.643 294 D HA 0.265 4.914 4.640 0.016 0.000 0.283 294 D C 0.017 176.267 176.300 -0.084 0.000 1.242 294 D CA -1.168 52.423 54.000 -0.682 0.000 0.863 294 D CB -0.063 40.519 40.800 -0.365 0.000 1.382 294 D HN 0.050 nan 8.370 nan 0.000 0.444 295 W N -0.156 121.213 121.300 0.116 0.000 2.363 295 W HA 0.024 4.687 4.660 0.006 0.000 0.296 295 W C 2.583 179.186 176.519 0.140 0.000 1.212 295 W CA 0.862 58.346 57.345 0.232 0.000 1.260 295 W CB -0.136 29.449 29.460 0.207 0.000 1.131 295 W HN 0.427 nan 8.180 nan 0.000 0.530 296 R N 0.942 121.622 120.500 0.300 0.000 2.083 296 R HA -0.232 4.117 4.340 0.016 0.000 0.237 296 R C 2.035 178.471 176.300 0.227 0.000 1.137 296 R CA 2.202 58.426 56.100 0.207 0.000 0.951 296 R CB -0.462 29.938 30.300 0.167 0.000 0.851 296 R HN 0.279 nan 8.270 nan 0.000 0.434 297 Q N -0.325 119.607 119.800 0.220 0.000 2.119 297 Q HA -0.185 4.165 4.340 0.016 0.000 0.201 297 Q C 2.108 178.252 176.000 0.240 0.000 0.972 297 Q CA 1.463 57.409 55.803 0.239 0.000 0.847 297 Q CB -0.175 28.651 28.738 0.146 0.000 0.903 297 Q HN 0.284 nan 8.270 nan 0.000 0.433 298 M N 1.064 120.818 119.600 0.256 0.000 2.108 298 M HA -0.100 4.390 4.480 0.016 0.000 0.261 298 M C 1.955 178.392 176.300 0.229 0.000 1.066 298 M CA 1.998 57.459 55.300 0.268 0.000 1.107 298 M CB -0.866 31.942 32.600 0.346 0.000 1.356 298 M HN 0.222 nan 8.290 nan 0.000 0.406 299 G N -0.766 108.141 108.800 0.179 0.000 2.491 299 G HA2 -0.262 3.708 3.960 0.016 0.000 0.218 299 G HA3 -0.262 3.708 3.960 0.016 0.000 0.218 299 G C 1.463 176.330 174.900 -0.055 0.000 1.180 299 G CA 1.306 46.420 45.100 0.024 0.000 0.774 299 G HN 0.616 nan 8.290 nan 0.000 0.562 300 H N 0.256 119.404 119.070 0.129 0.000 2.457 300 H HA -0.023 4.535 4.556 0.003 0.000 0.294 300 H C 2.872 178.260 175.328 0.099 0.000 1.064 300 H CA 1.524 57.631 56.048 0.100 0.000 1.330 300 H CB -0.493 29.322 29.762 0.088 0.000 1.395 300 H HN 0.272 nan 8.280 nan 0.000 0.541 301 T N 1.736 116.419 114.554 0.216 0.000 2.708 301 T HA -0.085 4.275 4.350 0.016 0.000 0.266 301 T C 2.436 177.218 174.700 0.136 0.000 1.037 301 T CA 0.760 62.960 62.100 0.167 0.000 1.146 301 T CB -0.312 68.651 68.868 0.158 0.000 0.865 301 T HN 0.208 nan 8.240 nan 0.000 0.435 302 L N 0.964 122.266 121.223 0.133 0.000 2.079 302 L HA -0.116 4.234 4.340 0.016 0.000 0.210 302 L C 2.805 179.710 176.870 0.059 0.000 1.081 302 L CA 1.069 55.966 54.840 0.095 0.000 0.752 302 L CB -0.734 41.382 42.059 0.095 0.000 0.896 302 L HN 0.247 nan 8.230 nan 0.000 0.433 303 S N 0.094 115.838 115.700 0.074 0.000 2.383 303 S HA -0.053 4.427 4.470 0.016 0.000 0.227 303 S C 1.935 176.580 174.600 0.075 0.000 1.026 303 S CA 1.063 59.302 58.200 0.065 0.000 0.981 303 S CB -0.176 63.077 63.200 0.089 0.000 0.818 303 S HN 0.298 nan 8.310 nan 0.000 0.472 304 L N 0.571 121.854 121.223 0.101 0.000 2.341 304 L HA 0.139 4.489 4.340 0.016 0.000 0.214 304 L C 0.433 177.349 176.870 0.077 0.000 1.115 304 L CA 0.347 55.242 54.840 0.093 0.000 0.820 304 L CB -0.386 41.740 42.059 0.111 0.000 0.944 304 L HN 0.242 nan 8.230 nan 0.000 0.452 305 Q N -0.305 119.541 119.800 0.078 0.000 2.461 305 Q HA -0.182 4.168 4.340 0.016 0.000 0.298 305 Q C 0.884 176.934 176.000 0.085 0.000 1.399 305 Q CA 0.357 56.203 55.803 0.072 0.000 0.778 305 Q CB -1.471 27.298 28.738 0.052 0.000 1.130 305 Q HN 0.421 nan 8.270 nan 0.000 0.407 306 S N -1.409 114.349 115.700 0.096 0.000 2.470 306 S HA 0.136 4.616 4.470 0.016 0.000 0.222 306 S C 0.629 175.291 174.600 0.103 0.000 1.024 306 S CA 0.389 58.651 58.200 0.103 0.000 0.931 306 S CB 0.892 64.153 63.200 0.103 0.000 0.791 306 S HN 0.278 nan 8.310 nan 0.000 0.513 307 V N 2.342 122.311 119.914 0.093 0.000 2.577 307 V HA 0.302 4.432 4.120 0.016 0.000 0.303 307 V C -0.529 175.604 176.094 0.066 0.000 1.042 307 V CA -0.647 61.700 62.300 0.077 0.000 0.872 307 V CB 1.982 33.844 31.823 0.065 0.000 0.998 307 V HN 0.093 nan 8.190 nan 0.000 0.423 308 D N 3.169 123.601 120.400 0.053 0.000 2.271 308 D HA 0.222 4.871 4.640 0.016 0.000 0.206 308 D C 0.111 176.405 176.300 -0.010 0.000 0.967 308 D CA 0.992 55.013 54.000 0.035 0.000 0.867 308 D CB 0.435 41.256 40.800 0.036 0.000 0.960 308 D HN 0.491 nan 8.370 nan 0.000 0.509 309 I N 1.186 121.722 120.570 -0.057 0.000 2.476 309 I HA 0.284 4.464 4.170 0.016 0.000 0.281 309 I C -2.632 173.408 176.117 -0.129 0.000 1.040 309 I CA -2.138 59.079 61.300 -0.139 0.000 1.094 309 I CB 2.392 40.203 38.000 -0.316 0.000 1.219 309 I HN -0.337 nan 8.210 nan 0.000 0.450 310 P HA 0.276 nan 4.420 nan 0.000 0.297 310 P C -0.953 176.190 177.300 -0.262 0.000 1.319 310 P CA -0.455 62.569 63.100 -0.126 0.000 0.810 310 P CB 0.971 32.608 31.700 -0.104 0.000 0.947 311 L N 3.073 124.184 121.223 -0.186 0.000 2.283 311 L HA 0.447 4.797 4.340 0.016 0.000 0.287 311 L C 0.770 177.510 176.870 -0.216 0.000 1.073 311 L CA -0.226 54.462 54.840 -0.253 0.000 0.822 311 L CB 0.086 42.103 42.059 -0.070 0.000 1.186 311 L HN 0.387 nan 8.230 nan 0.000 0.436 312 A N 2.820 125.341 122.820 -0.499 0.000 2.786 312 A HA 0.256 4.585 4.320 0.016 0.000 0.346 312 A C 0.040 177.405 177.584 -0.365 0.000 1.265 312 A CA -0.628 51.093 52.037 -0.528 0.000 0.858 312 A CB -0.128 18.378 19.000 -0.823 0.000 1.118 312 A HN 0.651 nan 8.150 nan 0.000 0.482 313 D N 3.588 123.769 120.400 -0.365 0.000 2.412 313 D HA 0.109 4.759 4.640 0.016 0.000 0.257 313 D C -1.245 174.922 176.300 -0.223 0.000 1.217 313 D CA -1.611 52.233 54.000 -0.259 0.000 0.897 313 D CB 1.090 41.867 40.800 -0.038 0.000 1.132 313 D HN 0.205 nan 8.370 nan 0.000 0.493 314 P HA -0.173 nan 4.420 nan 0.000 0.220 314 P C 0.637 177.908 177.300 -0.049 0.000 1.144 314 P CA 1.320 64.405 63.100 -0.026 0.000 0.800 314 P CB 0.037 31.698 31.700 -0.066 0.000 0.772 315 H N -1.094 118.057 119.070 0.134 0.000 2.421 315 H HA -0.078 4.487 4.556 0.016 0.000 0.298 315 H C 1.473 177.050 175.328 0.415 0.000 1.087 315 H CA 1.630 57.850 56.048 0.287 0.000 1.330 315 H CB -0.871 29.087 29.762 0.326 0.000 1.388 315 H HN 0.325 nan 8.280 nan 0.000 0.526 316 F N -4.669 115.505 119.950 0.374 0.000 2.678 316 F HA 0.289 4.824 4.527 0.014 0.000 0.305 316 F C 0.695 176.453 175.800 -0.070 0.000 1.090 316 F CA -0.716 57.336 58.000 0.087 0.000 1.272 316 F CB -0.162 38.840 39.000 0.004 0.000 1.060 316 F HN -0.034 nan 8.300 nan 0.000 0.576 317 W N 2.056 123.265 121.300 -0.151 0.000 2.868 317 W HA 0.297 4.963 4.660 0.011 0.000 0.320 317 W C 0.238 176.759 176.519 0.002 0.000 1.076 317 W CA 1.080 58.362 57.345 -0.104 0.000 1.576 317 W CB 0.375 29.703 29.460 -0.219 0.000 1.030 317 W HN 0.214 nan 8.180 nan 0.000 0.558 318 T N -3.251 111.436 114.554 0.222 0.000 0.541 318 T HA -0.321 4.039 4.350 0.016 0.000 0.774 318 T C 0.515 175.302 174.700 0.144 0.000 0.992 318 T CA 0.471 62.670 62.100 0.166 0.000 4.077 318 T CB -0.872 68.101 68.868 0.175 0.000 2.303 318 T HN 0.079 nan 8.240 nan 0.000 0.398 319 M N 1.196 120.860 119.600 0.105 0.000 2.066 319 M HA -0.139 4.351 4.480 0.016 0.000 0.259 319 M C 2.777 179.137 176.300 0.099 0.000 1.074 319 M CA 2.645 57.997 55.300 0.086 0.000 1.114 319 M CB -0.633 32.007 32.600 0.066 0.000 1.306 319 M HN 0.791 nan 8.290 nan 0.000 0.411 320 Q N -0.113 119.756 119.800 0.116 0.000 2.226 320 Q HA -0.093 4.257 4.340 0.016 0.000 0.204 320 Q C 2.154 178.241 176.000 0.146 0.000 0.975 320 Q CA 1.284 57.153 55.803 0.110 0.000 0.866 320 Q CB -0.492 28.317 28.738 0.119 0.000 0.915 320 Q HN 0.710 nan 8.270 nan 0.000 0.440 321 G N 0.320 109.250 108.800 0.218 0.000 2.402 321 G HA2 -0.283 3.687 3.960 0.016 0.000 0.216 321 G HA3 -0.283 3.687 3.960 0.016 0.000 0.216 321 G C 1.467 176.481 174.900 0.190 0.000 1.162 321 G CA 0.834 46.140 45.100 0.342 0.000 0.777 321 G HN 0.327 nan 8.290 nan 0.000 0.539 322 S N -0.304 115.462 115.700 0.111 0.000 2.370 322 S HA -0.142 4.337 4.470 0.016 0.000 0.226 322 S C 2.531 177.091 174.600 -0.066 0.000 1.033 322 S CA 1.567 59.765 58.200 -0.004 0.000 1.011 322 S CB -0.317 62.960 63.200 0.129 0.000 0.852 322 S HN 0.135 nan 8.310 nan 0.000 0.457 323 V N 2.116 121.979 119.914 -0.086 0.000 2.392 323 V HA -0.152 3.978 4.120 0.016 0.000 0.249 323 V C 2.667 178.653 176.094 -0.181 0.000 1.059 323 V CA 1.855 64.019 62.300 -0.227 0.000 1.051 323 V CB -0.677 31.061 31.823 -0.141 0.000 0.658 323 V HN 0.430 nan 8.190 nan 0.000 0.455 324 R N -0.442 120.053 120.500 -0.009 0.000 2.096 324 R HA -0.115 4.234 4.340 0.016 0.000 0.235 324 R C 2.222 178.587 176.300 0.107 0.000 1.127 324 R CA 1.446 57.600 56.100 0.089 0.000 0.968 324 R CB -0.457 30.023 30.300 0.299 0.000 0.861 324 R HN 0.454 nan 8.270 nan 0.000 0.440 325 V N 0.833 120.746 119.914 -0.002 0.000 2.358 325 V HA -0.212 3.918 4.120 0.016 0.000 0.246 325 V C 2.509 178.553 176.094 -0.084 0.000 1.047 325 V CA 1.847 64.079 62.300 -0.114 0.000 1.035 325 V CB -0.776 30.727 31.823 -0.534 0.000 0.658 325 V HN 0.357 nan 8.190 nan 0.000 0.452 326 A N -0.562 122.065 122.820 -0.322 0.000 1.908 326 A HA -0.326 4.004 4.320 0.016 0.000 0.218 326 A C 2.199 179.620 177.584 -0.272 0.000 1.181 326 A CA 2.207 53.870 52.037 -0.624 0.000 0.627 326 A CB -0.541 17.602 19.000 -1.429 0.000 0.818 326 A HN 0.636 nan 8.150 nan 0.000 0.445 327 Q N -1.455 118.208 119.800 -0.228 0.000 2.084 327 Q HA -0.147 4.203 4.340 0.016 0.000 0.202 327 Q C 2.227 178.144 176.000 -0.138 0.000 0.978 327 Q CA 1.566 57.289 55.803 -0.134 0.000 0.844 327 Q CB -0.254 28.413 28.738 -0.118 0.000 0.898 327 Q HN 0.774 nan 8.270 nan 0.000 0.426 328 M N -0.013 119.491 119.600 -0.161 0.000 2.159 328 M HA -0.191 4.299 4.480 0.016 0.000 0.263 328 M C 1.923 178.061 176.300 -0.270 0.000 1.063 328 M CA 1.271 56.377 55.300 -0.323 0.000 1.110 328 M CB -0.124 32.380 32.600 -0.161 0.000 1.374 328 M HN 0.382 nan 8.290 nan 0.000 0.411 329 C N -0.398 118.869 119.300 -0.056 0.000 2.429 329 C HA -0.170 4.300 4.460 0.016 0.000 0.277 329 C C 2.603 177.638 174.990 0.076 0.000 1.262 329 C CA 1.313 60.363 59.018 0.053 0.000 1.733 329 C CB -1.741 26.075 27.740 0.127 0.000 2.010 329 C HN 0.647 nan 8.230 nan 0.000 0.483 330 H N 1.314 120.348 119.070 -0.060 0.000 2.319 330 H HA -0.124 4.443 4.556 0.018 0.000 0.299 330 H C 2.006 177.312 175.328 -0.037 0.000 1.092 330 H CA 2.123 58.142 56.048 -0.048 0.000 1.302 330 H CB -0.289 29.423 29.762 -0.082 0.000 1.373 330 H HN 0.551 nan 8.280 nan 0.000 0.497 331 E N -1.216 118.856 120.200 -0.214 0.000 2.106 331 E HA -0.097 4.263 4.350 0.016 0.000 0.192 331 E C 1.219 177.839 176.600 0.034 0.000 0.984 331 E CA 0.877 57.132 56.400 -0.242 0.000 0.806 331 E CB 0.039 29.528 29.700 -0.353 0.000 0.750 331 E HN 0.424 nan 8.360 nan 0.000 0.458 332 F N -0.942 118.991 119.950 -0.028 0.000 2.749 332 F HA 0.322 4.880 4.527 0.052 0.000 0.300 332 F C 1.548 177.346 175.800 -0.003 0.000 1.103 332 F CA 0.477 58.473 58.000 -0.007 0.000 1.342 332 F CB 0.466 39.481 39.000 0.025 0.000 1.098 332 F HN 0.047 nan 8.300 nan 0.000 0.586 333 G N 0.843 109.738 108.800 0.159 0.000 2.132 333 G HA2 -0.237 3.732 3.960 0.016 0.000 0.228 333 G HA3 -0.237 3.732 3.960 0.016 0.000 0.228 333 G C 0.220 175.189 174.900 0.115 0.000 1.000 333 G CA 0.078 45.243 45.100 0.108 0.000 0.693 333 G HN 0.259 nan 8.290 nan 0.000 0.515 334 L N -0.419 120.884 121.223 0.134 0.000 2.657 334 L HA 0.767 5.117 4.340 0.016 0.000 0.240 334 L C 0.645 177.571 176.870 0.093 0.000 1.151 334 L CA -0.599 54.307 54.840 0.110 0.000 0.831 334 L CB 1.188 43.323 42.059 0.126 0.000 1.539 334 L HN 0.130 nan 8.230 nan 0.000 0.511 335 T N -0.965 113.625 114.554 0.061 0.000 2.840 335 T HA 0.220 4.580 4.350 0.016 0.000 0.287 335 T C -1.156 173.574 174.700 0.049 0.000 0.991 335 T CA -0.350 61.781 62.100 0.052 0.000 0.964 335 T CB 1.083 69.947 68.868 -0.006 0.000 0.954 335 T HN 0.422 nan 8.240 nan 0.000 0.438 336 W N 3.006 124.248 121.300 -0.096 0.000 2.261 336 W HA 0.619 5.286 4.660 0.012 0.000 0.323 336 W C 0.272 176.707 176.519 -0.141 0.000 1.243 336 W CA 0.300 57.567 57.345 -0.130 0.000 1.210 336 W CB 0.726 30.109 29.460 -0.129 0.000 1.149 336 W HN 0.873 nan 8.180 nan 0.000 0.562 337 G N 1.998 110.230 108.800 -0.947 0.000 2.727 337 G HA2 0.542 4.512 3.960 0.016 0.000 0.289 337 G HA3 0.542 4.512 3.960 0.016 0.000 0.289 337 G C -1.807 172.223 174.900 -1.449 0.000 1.418 337 G CA -0.792 43.716 45.100 -0.985 0.000 0.818 337 G HN 0.500 nan 8.290 nan 0.000 0.486 338 S N -1.308 113.826 115.700 -0.943 0.000 2.541 338 S HA 0.557 5.037 4.470 0.016 0.000 0.280 338 S C -1.091 173.304 174.600 -0.342 0.000 1.112 338 S CA -0.771 57.025 58.200 -0.673 0.000 0.925 338 S CB 1.272 64.109 63.200 -0.605 0.000 1.067 338 S HN 0.884 nan 8.310 nan 0.000 0.479 339 H N 2.132 121.054 119.070 -0.247 0.000 2.525 339 H HA 0.748 5.314 4.556 0.017 0.000 0.340 339 H C -0.894 174.431 175.328 -0.005 0.000 1.168 339 H CA -0.198 55.822 56.048 -0.046 0.000 1.247 339 H CB 1.709 31.582 29.762 0.186 0.000 1.568 339 H HN 0.522 nan 8.280 nan 0.000 0.536 340 S N 2.248 117.536 115.700 -0.687 0.000 2.595 340 S HA 0.473 4.953 4.470 0.016 0.000 0.281 340 S C -1.190 173.226 174.600 -0.307 0.000 1.117 340 S CA -0.828 57.180 58.200 -0.321 0.000 0.873 340 S CB 1.207 64.475 63.200 0.115 0.000 1.108 340 S HN 0.812 nan 8.310 nan 0.000 0.477 341 N N 1.472 119.996 118.700 -0.293 0.000 2.357 341 N HA 0.355 5.105 4.740 0.016 0.000 0.284 341 N C -1.619 173.381 175.510 -0.849 0.000 1.236 341 N CA -0.711 51.976 53.050 -0.605 0.000 0.774 341 N CB 1.004 39.349 38.487 -0.237 0.000 1.534 341 N HN 0.649 nan 8.380 nan 0.000 0.478 342 N N 0.567 118.619 118.700 -1.080 0.000 2.301 342 N HA -0.004 4.746 4.740 0.016 0.000 0.267 342 N C -0.463 174.657 175.510 -0.649 0.000 1.304 342 N CA 0.847 53.359 53.050 -0.897 0.000 0.851 342 N CB -0.019 37.837 38.487 -1.052 0.000 1.070 342 N HN 0.548 nan 8.380 nan 0.000 0.483 343 H N -0.389 118.405 119.070 -0.460 0.000 2.943 343 H HA 0.589 5.155 4.556 0.017 0.000 0.323 343 H C -1.144 174.180 175.328 -0.007 0.000 1.296 343 H CA -1.037 54.927 56.048 -0.141 0.000 1.155 343 H CB 0.567 30.351 29.762 0.037 0.000 1.882 343 H HN 0.257 nan 8.280 nan 0.000 0.553 344 F N 0.074 120.307 119.950 0.472 0.000 2.362 344 F HA 0.152 4.689 4.527 0.017 0.000 0.340 344 F C 1.412 177.256 175.800 0.073 0.000 1.088 344 F CA -0.408 57.832 58.000 0.400 0.000 1.096 344 F CB 0.755 39.949 39.000 0.323 0.000 1.486 344 F HN 0.800 nan 8.300 nan 0.000 0.500 345 D N -0.126 120.334 120.400 0.099 0.000 2.264 345 D HA -0.149 4.501 4.640 0.016 0.000 0.208 345 D C 1.887 178.004 176.300 -0.305 0.000 0.966 345 D CA 1.410 55.179 54.000 -0.386 0.000 0.864 345 D CB -0.516 40.149 40.800 -0.225 0.000 0.933 345 D HN 0.448 nan 8.370 nan 0.000 0.499 346 I N 0.596 121.122 120.570 -0.074 0.000 2.202 346 I HA -0.219 3.961 4.170 0.016 0.000 0.242 346 I C 2.304 178.341 176.117 -0.135 0.000 1.091 346 I CA 0.905 62.142 61.300 -0.105 0.000 1.368 346 I CB -0.151 37.854 38.000 0.008 0.000 1.058 346 I HN -0.060 nan 8.210 nan 0.000 0.410 347 S N 0.763 116.470 115.700 0.013 0.000 2.402 347 S HA -0.147 4.333 4.470 0.016 0.000 0.229 347 S C 1.876 176.227 174.600 -0.415 0.000 1.021 347 S CA 1.009 59.242 58.200 0.055 0.000 0.974 347 S CB -0.310 63.040 63.200 0.250 0.000 0.800 347 S HN 0.299 nan 8.310 nan 0.000 0.484 348 L N 2.015 122.878 121.223 -0.599 0.000 2.042 348 L HA -0.042 4.308 4.340 0.016 0.000 0.210 348 L C 2.274 178.402 176.870 -1.237 0.000 1.076 348 L CA 1.997 56.106 54.840 -1.218 0.000 0.749 348 L CB -0.983 40.597 42.059 -0.798 0.000 0.893 348 L HN 0.232 nan 8.230 nan 0.000 0.432 349 A N -0.718 121.509 122.820 -0.987 0.000 1.902 349 A HA -0.229 4.101 4.320 0.016 0.000 0.217 349 A C 2.303 179.620 177.584 -0.444 0.000 1.181 349 A CA 2.053 53.505 52.037 -0.974 0.000 0.623 349 A CB -0.579 17.860 19.000 -0.935 0.000 0.818 349 A HN 0.540 nan 8.150 nan 0.000 0.443 350 M N -0.821 118.571 119.600 -0.347 0.000 2.110 350 M HA -0.206 4.284 4.480 0.016 0.000 0.257 350 M C 2.114 178.382 176.300 -0.052 0.000 1.071 350 M CA 2.527 57.751 55.300 -0.127 0.000 1.096 350 M CB -0.664 31.888 32.600 -0.080 0.000 1.300 350 M HN 0.712 nan 8.290 nan 0.000 0.411 351 F N -1.546 118.374 119.950 -0.050 0.000 2.407 351 F HA 0.019 4.557 4.527 0.017 0.000 0.299 351 F C 2.010 177.840 175.800 0.050 0.000 1.097 351 F CA 0.897 58.901 58.000 0.007 0.000 1.422 351 F CB -1.530 37.472 39.000 0.003 0.000 1.067 351 F HN -0.047 nan 8.300 nan 0.000 0.539 352 T N -0.337 114.132 114.554 -0.142 0.000 2.737 352 T HA -0.169 4.191 4.350 0.016 0.000 0.265 352 T C 1.501 176.183 174.700 -0.030 0.000 1.038 352 T CA 2.148 64.221 62.100 -0.044 0.000 1.144 352 T CB -0.576 68.244 68.868 -0.080 0.000 0.866 352 T HN 0.492 nan 8.240 nan 0.000 0.434 353 H N -0.129 118.974 119.070 0.055 0.000 2.387 353 H HA 0.015 4.581 4.556 0.016 0.000 0.299 353 H C 2.269 177.618 175.328 0.035 0.000 1.090 353 H CA 0.998 57.072 56.048 0.044 0.000 1.332 353 H CB -0.066 29.708 29.762 0.019 0.000 1.386 353 H HN 0.093 nan 8.280 nan 0.000 0.516 354 V N 0.429 120.453 119.914 0.182 0.000 2.307 354 V HA -0.234 3.896 4.120 0.016 0.000 0.245 354 V C 2.522 178.649 176.094 0.055 0.000 1.045 354 V CA 1.614 63.988 62.300 0.123 0.000 1.024 354 V CB -0.773 31.162 31.823 0.187 0.000 0.651 354 V HN 0.560 nan 8.190 nan 0.000 0.449 355 A N -0.073 122.873 122.820 0.211 0.000 2.015 355 A HA -0.032 4.297 4.320 0.016 0.000 0.219 355 A C 2.365 179.954 177.584 0.009 0.000 1.163 355 A CA 1.695 53.847 52.037 0.191 0.000 0.646 355 A CB -0.611 18.632 19.000 0.404 0.000 0.806 355 A HN 0.561 nan 8.150 nan 0.000 0.448 356 A N -0.438 122.400 122.820 0.030 0.000 2.019 356 A HA 0.227 4.556 4.320 0.016 0.000 0.219 356 A C 2.144 179.703 177.584 -0.041 0.000 1.164 356 A CA 1.720 53.761 52.037 0.006 0.000 0.644 356 A CB -0.538 18.491 19.000 0.049 0.000 0.805 356 A HN 1.056 nan 8.150 nan 0.000 0.449 357 A N -1.193 121.578 122.820 -0.083 0.000 2.308 357 A HA 0.642 4.972 4.320 0.016 0.000 0.217 357 A C 1.090 178.520 177.584 -0.256 0.000 1.216 357 A CA 0.582 52.540 52.037 -0.132 0.000 0.864 357 A CB -0.461 18.480 19.000 -0.098 0.000 0.902 357 A HN 0.852 nan 8.150 nan 0.000 0.499 358 A N 1.797 124.394 122.820 -0.372 0.000 2.320 358 A HA 0.631 4.961 4.320 0.016 0.000 0.287 358 A C -2.630 174.750 177.584 -0.340 0.000 1.181 358 A CA -1.553 50.156 52.037 -0.547 0.000 0.831 358 A CB 0.219 18.582 19.000 -1.061 0.000 1.102 358 A HN 0.226 nan 8.150 nan 0.000 0.513 359 P HA 0.522 nan 4.420 nan 0.000 0.278 359 P C 0.764 177.774 177.300 -0.485 0.000 1.258 359 P CA 1.107 63.988 63.100 -0.364 0.000 0.811 359 P CB 1.094 32.565 31.700 -0.383 0.000 1.063 360 G N 0.494 108.960 108.800 -0.556 0.000 2.562 360 G HA2 -0.191 3.779 3.960 0.016 0.000 0.250 360 G HA3 -0.191 3.779 3.960 0.016 0.000 0.250 360 G C -0.713 174.085 174.900 -0.169 0.000 1.269 360 G CA -0.371 44.439 45.100 -0.484 0.000 0.919 360 G HN 0.803 nan 8.290 nan 0.000 0.574 361 K N 1.168 121.533 120.400 -0.057 0.000 2.253 361 K HA 0.529 4.859 4.320 0.016 0.000 0.277 361 K C 0.719 177.340 176.600 0.036 0.000 1.053 361 K CA -0.355 55.934 56.287 0.002 0.000 0.892 361 K CB 0.091 32.607 32.500 0.027 0.000 1.102 361 K HN 0.753 nan 8.250 nan 0.000 0.469 362 I N -0.460 120.144 120.570 0.057 0.000 3.076 362 I HA 0.489 4.669 4.170 0.016 0.000 0.313 362 I C 0.210 176.358 176.117 0.053 0.000 1.053 362 I CA -0.846 60.526 61.300 0.121 0.000 1.048 362 I CB 1.790 39.944 38.000 0.258 0.000 1.264 362 I HN 0.285 nan 8.210 nan 0.000 0.498 363 T N 1.177 115.734 114.554 0.006 0.000 2.952 363 T HA 0.658 5.018 4.350 0.016 0.000 0.286 363 T C -0.079 174.582 174.700 -0.064 0.000 1.024 363 T CA -0.349 61.713 62.100 -0.064 0.000 1.029 363 T CB 1.174 69.935 68.868 -0.177 0.000 1.094 363 T HN 0.878 nan 8.240 nan 0.000 0.515 364 A N 3.633 126.416 122.820 -0.062 0.000 2.567 364 A HA 0.343 4.673 4.320 0.016 0.000 0.240 364 A C 0.315 177.824 177.584 -0.124 0.000 1.053 364 A CA -0.153 51.844 52.037 -0.067 0.000 0.755 364 A CB -0.440 18.509 19.000 -0.085 0.000 0.978 364 A HN 0.648 nan 8.150 nan 0.000 0.507 365 I N 2.417 122.929 120.570 -0.097 0.000 2.575 365 I HA 0.129 4.309 4.170 0.016 0.000 0.285 365 I C 0.336 176.331 176.117 -0.203 0.000 1.085 365 I CA -0.517 60.690 61.300 -0.156 0.000 1.403 365 I CB 0.602 38.592 38.000 -0.016 0.000 1.409 365 I HN 0.565 nan 8.210 nan 0.000 0.557 366 D N 3.209 123.425 120.400 -0.307 0.000 2.341 366 D HA 0.470 5.120 4.640 0.016 0.000 0.245 366 D C 0.237 176.393 176.300 -0.240 0.000 1.106 366 D CA 0.297 54.090 54.000 -0.346 0.000 0.905 366 D CB 1.048 41.611 40.800 -0.395 0.000 1.202 366 D HN 0.544 nan 8.370 nan 0.000 0.426 367 T N 0.266 114.810 114.554 -0.016 0.000 2.957 367 T HA 0.230 4.590 4.350 0.016 0.000 0.336 367 T C -0.552 174.504 174.700 0.595 0.000 1.462 367 T CA -0.526 61.781 62.100 0.345 0.000 1.073 367 T CB 0.680 69.852 68.868 0.507 0.000 1.319 367 T HN 0.346 nan 8.240 nan 0.000 0.485 368 H N 2.074 121.489 119.070 0.575 0.000 2.551 368 H HA 0.294 4.860 4.556 0.016 0.000 0.271 368 H C 1.521 177.055 175.328 0.343 0.000 0.984 368 H CA 0.131 56.452 56.048 0.455 0.000 1.164 368 H CB 0.193 30.048 29.762 0.155 0.000 1.437 368 H HN 0.596 nan 8.280 nan 0.000 0.550 369 W N 2.163 123.566 121.300 0.171 0.000 2.278 369 W HA -0.395 4.275 4.660 0.016 0.000 0.339 369 W C 1.873 178.431 176.519 0.065 0.000 1.348 369 W CA 2.363 59.737 57.345 0.048 0.000 1.289 369 W CB -0.436 29.135 29.460 0.184 0.000 1.124 369 W HN 0.375 nan 8.180 nan 0.000 0.469 370 I N -1.440 119.039 120.570 -0.153 0.000 2.181 370 I HA -0.350 3.830 4.170 0.016 0.000 0.247 370 I C 2.054 178.185 176.117 0.023 0.000 1.081 370 I CA 2.608 63.703 61.300 -0.341 0.000 1.340 370 I CB -1.578 35.967 38.000 -0.760 0.000 1.036 370 I HN 0.056 nan 8.210 nan 0.000 0.417 371 W N 0.770 122.157 121.300 0.145 0.000 2.374 371 W HA -0.123 4.547 4.660 0.016 0.000 0.288 371 W C 2.444 178.870 176.519 -0.155 0.000 1.218 371 W CA 0.900 58.258 57.345 0.020 0.000 1.245 371 W CB -0.430 28.970 29.460 -0.101 0.000 1.126 371 W HN 0.237 nan 8.180 nan 0.000 0.545 372 Q N -0.458 119.278 119.800 -0.107 0.000 2.350 372 Q HA 0.056 4.405 4.340 0.016 0.000 0.225 372 Q C 0.839 176.542 176.000 -0.495 0.000 0.878 372 Q CA 0.266 55.939 55.803 -0.217 0.000 0.935 372 Q CB -0.068 28.563 28.738 -0.178 0.000 1.099 372 Q HN 0.016 nan 8.270 nan 0.000 0.527 373 E N -0.249 119.443 120.200 -0.846 0.000 2.413 373 E HA 0.168 4.528 4.350 0.016 0.000 0.263 373 E C 0.657 177.067 176.600 -0.316 0.000 1.015 373 E CA 1.166 57.001 56.400 -0.941 0.000 0.916 373 E CB 0.410 29.567 29.700 -0.904 0.000 0.947 373 E HN 0.364 nan 8.360 nan 0.000 0.440 374 G N 4.441 113.157 108.800 -0.140 0.000 2.490 374 G HA2 -0.307 3.662 3.960 0.016 0.000 0.214 374 G HA3 -0.307 3.662 3.960 0.016 0.000 0.214 374 G C 0.556 175.381 174.900 -0.124 0.000 1.151 374 G CA 0.468 45.502 45.100 -0.110 0.000 0.684 374 G HN 0.631 nan 8.290 nan 0.000 0.518 375 N N 0.789 119.399 118.700 -0.151 0.000 2.160 375 N HA 0.258 5.008 4.740 0.016 0.000 0.226 375 N C 0.216 175.756 175.510 0.049 0.000 1.256 375 N CA 0.278 53.290 53.050 -0.064 0.000 0.890 375 N CB 0.339 38.745 38.487 -0.135 0.000 1.116 375 N HN 0.668 nan 8.380 nan 0.000 0.517 376 Q N 0.715 120.584 119.800 0.116 0.000 2.359 376 Q HA 0.585 4.935 4.340 0.016 0.000 0.274 376 Q C -0.956 175.293 176.000 0.416 0.000 1.074 376 Q CA -0.887 55.090 55.803 0.289 0.000 0.810 376 Q CB 3.060 32.048 28.738 0.416 0.000 1.342 376 Q HN 0.346 nan 8.270 nan 0.000 0.427 377 R N 1.336 122.075 120.500 0.398 0.000 2.728 377 R HA 0.266 4.616 4.340 0.016 0.000 0.259 377 R C -1.475 174.924 176.300 0.164 0.000 1.057 377 R CA -0.613 55.724 56.100 0.396 0.000 0.908 377 R CB 0.274 30.782 30.300 0.348 0.000 1.259 377 R HN 0.717 nan 8.270 nan 0.000 0.472 378 L N 0.637 121.915 121.223 0.092 0.000 2.701 378 L HA 0.225 4.575 4.340 0.016 0.000 0.238 378 L C 0.669 177.534 176.870 -0.007 0.000 1.106 378 L CA 0.462 55.266 54.840 -0.060 0.000 0.898 378 L CB 1.015 42.950 42.059 -0.207 0.000 1.188 378 L HN 0.866 nan 8.230 nan 0.000 0.508 379 T N -4.057 110.523 114.554 0.044 0.000 2.918 379 T HA 0.322 4.682 4.350 0.016 0.000 0.286 379 T C 0.738 175.483 174.700 0.076 0.000 1.026 379 T CA -0.778 61.346 62.100 0.040 0.000 1.031 379 T CB 2.192 71.073 68.868 0.020 0.000 1.046 379 T HN -0.062 nan 8.240 nan 0.000 0.479 380 K N 0.586 121.025 120.400 0.065 0.000 2.103 380 K HA -0.059 4.271 4.320 0.016 0.000 0.207 380 K C 0.408 177.069 176.600 0.102 0.000 1.048 380 K CA 1.362 57.693 56.287 0.074 0.000 0.930 380 K CB 0.015 32.548 32.500 0.055 0.000 0.716 380 K HN 0.706 nan 8.250 nan 0.000 0.444 381 E N 1.079 121.351 120.200 0.120 0.000 3.108 381 E HA 0.197 4.557 4.350 0.016 0.000 0.228 381 E C -2.651 174.080 176.600 0.218 0.000 1.176 381 E CA -1.848 54.643 56.400 0.151 0.000 0.881 381 E CB 1.185 30.956 29.700 0.118 0.000 1.354 381 E HN 0.027 nan 8.360 nan 0.000 0.400 382 P HA -0.071 nan 4.420 nan 0.000 0.262 382 P C -0.273 177.243 177.300 0.359 0.000 1.182 382 P CA 0.135 63.395 63.100 0.267 0.000 0.761 382 P CB 0.223 32.165 31.700 0.403 0.000 0.795 383 F N 1.900 121.835 119.950 -0.024 0.000 2.628 383 F HA 0.019 4.556 4.527 0.016 0.000 0.362 383 F C 1.551 177.400 175.800 0.081 0.000 1.148 383 F CA 0.337 58.320 58.000 -0.029 0.000 1.352 383 F CB -0.192 38.720 39.000 -0.145 0.000 1.081 383 F HN 0.331 nan 8.300 nan 0.000 0.605 384 E N 3.019 123.352 120.200 0.221 0.000 2.212 384 E HA 0.459 4.819 4.350 0.016 0.000 0.268 384 E C -0.978 175.739 176.600 0.194 0.000 0.902 384 E CA -0.804 55.743 56.400 0.245 0.000 0.779 384 E CB 2.474 32.273 29.700 0.166 0.000 1.172 384 E HN 0.338 nan 8.360 nan 0.000 0.409 385 I N 2.562 123.291 120.570 0.265 0.000 2.304 385 I HA 0.220 4.399 4.170 0.016 0.000 0.291 385 I C -0.257 175.914 176.117 0.090 0.000 1.018 385 I CA -0.209 61.203 61.300 0.187 0.000 1.260 385 I CB 0.520 38.662 38.000 0.236 0.000 1.390 385 I HN 0.186 nan 8.210 nan 0.000 0.475 386 K N 4.605 125.009 120.400 0.008 0.000 2.578 386 K HA 0.499 4.829 4.320 0.016 0.000 0.250 386 K C 0.328 176.881 176.600 -0.078 0.000 0.955 386 K CA -0.671 55.583 56.287 -0.056 0.000 0.825 386 K CB 1.998 34.474 32.500 -0.041 0.000 1.151 386 K HN 0.814 nan 8.250 nan 0.000 0.432 387 G N 1.610 110.328 108.800 -0.135 0.000 2.160 387 G HA2 -0.255 3.715 3.960 0.016 0.000 0.251 387 G HA3 -0.255 3.715 3.960 0.016 0.000 0.251 387 G C 0.752 175.605 174.900 -0.079 0.000 1.008 387 G CA 0.628 45.666 45.100 -0.103 0.000 0.724 387 G HN 1.227 nan 8.290 nan 0.000 0.514 388 G N -1.990 106.719 108.800 -0.151 0.000 2.148 388 G HA2 -0.178 3.792 3.960 0.016 0.000 0.254 388 G HA3 -0.178 3.792 3.960 0.016 0.000 0.254 388 G C 0.266 175.201 174.900 0.059 0.000 0.981 388 G CA 0.819 45.893 45.100 -0.044 0.000 0.670 388 G HN 1.454 nan 8.290 nan 0.000 0.528 389 L N -0.054 121.183 121.223 0.023 0.000 2.334 389 L HA 0.758 5.108 4.340 0.016 0.000 0.276 389 L C 0.075 176.971 176.870 0.045 0.000 1.014 389 L CA -1.385 53.478 54.840 0.039 0.000 0.815 389 L CB 2.319 44.385 42.059 0.012 0.000 1.268 389 L HN -0.082 nan 8.230 nan 0.000 0.428 390 V N 2.069 122.014 119.914 0.053 0.000 2.409 390 V HA 0.313 4.443 4.120 0.016 0.000 0.291 390 V C -0.283 175.788 176.094 -0.038 0.000 1.020 390 V CA -0.846 61.474 62.300 0.034 0.000 0.848 390 V CB 1.479 33.364 31.823 0.103 0.000 0.990 390 V HN 0.621 nan 8.190 nan 0.000 0.430 391 Q N 2.947 122.675 119.800 -0.118 0.000 2.304 391 Q HA 0.335 4.685 4.340 0.016 0.000 0.260 391 Q C -0.320 175.525 176.000 -0.258 0.000 0.965 391 Q CA -0.216 55.492 55.803 -0.159 0.000 0.898 391 Q CB 1.827 30.464 28.738 -0.168 0.000 1.196 391 Q HN 0.569 nan 8.270 nan 0.000 0.402 392 V N 6.438 126.244 119.914 -0.180 0.000 2.427 392 V HA 0.147 4.277 4.120 0.016 0.000 0.268 392 V C -1.827 174.159 176.094 -0.179 0.000 1.046 392 V CA -1.257 60.922 62.300 -0.202 0.000 0.970 392 V CB 0.514 32.277 31.823 -0.100 0.000 1.001 392 V HN 0.626 nan 8.190 nan 0.000 0.476 393 P HA 0.211 nan 4.420 nan 0.000 0.272 393 P C 0.456 177.774 177.300 0.030 0.000 1.223 393 P CA -0.219 62.813 63.100 -0.114 0.000 0.784 393 P CB 1.126 32.766 31.700 -0.100 0.000 0.923 394 E N 0.491 120.693 120.200 0.004 0.000 2.364 394 E HA -0.009 4.351 4.350 0.016 0.000 0.196 394 E C 0.487 177.099 176.600 0.020 0.000 0.990 394 E CA 0.233 56.645 56.400 0.019 0.000 0.886 394 E CB 0.195 29.892 29.700 -0.006 0.000 0.866 394 E HN 0.556 nan 8.360 nan 0.000 0.493 395 K N 2.203 122.614 120.400 0.018 0.000 2.397 395 K HA 0.126 4.456 4.320 0.016 0.000 0.265 395 K C -2.559 174.047 176.600 0.010 0.000 0.982 395 K CA -1.365 54.927 56.287 0.008 0.000 0.931 395 K CB -0.403 32.102 32.500 0.008 0.000 0.943 395 K HN -0.300 nan 8.250 nan 0.000 0.501 396 P HA 0.008 nan 4.420 nan 0.000 0.269 396 P C 0.594 177.859 177.300 -0.057 0.000 1.209 396 P CA 0.922 63.994 63.100 -0.047 0.000 0.776 396 P CB 0.557 32.225 31.700 -0.054 0.000 0.876 397 G N 1.211 109.950 108.800 -0.101 0.000 2.539 397 G HA2 -0.298 3.672 3.960 0.016 0.000 0.256 397 G HA3 -0.298 3.672 3.960 0.016 0.000 0.256 397 G C 0.708 175.505 174.900 -0.172 0.000 1.233 397 G CA 0.092 45.119 45.100 -0.122 0.000 0.936 397 G HN 0.464 nan 8.290 nan 0.000 0.571 398 L N 1.810 122.988 121.223 -0.075 0.000 2.291 398 L HA 0.314 4.664 4.340 0.016 0.000 0.214 398 L C 2.464 179.511 176.870 0.296 0.000 1.120 398 L CA 1.324 56.198 54.840 0.056 0.000 0.799 398 L CB -0.524 41.551 42.059 0.028 0.000 0.925 398 L HN 2.171 nan 8.230 nan 0.000 0.446 399 G N 0.656 109.560 108.800 0.173 0.000 2.176 399 G HA2 -0.225 3.744 3.960 0.016 0.000 0.252 399 G HA3 -0.225 3.744 3.960 0.016 0.000 0.252 399 G C 0.109 175.154 174.900 0.241 0.000 1.024 399 G CA 0.252 45.481 45.100 0.214 0.000 0.755 399 G HN 0.271 nan 8.290 nan 0.000 0.507 400 V N -3.752 116.242 119.914 0.134 0.000 2.919 400 V HA 0.907 5.037 4.120 0.016 0.000 0.316 400 V C -0.092 176.025 176.094 0.040 0.000 1.077 400 V CA -1.376 60.975 62.300 0.086 0.000 0.977 400 V CB 2.310 34.120 31.823 -0.022 0.000 1.039 400 V HN 0.259 nan 8.190 nan 0.000 0.441 401 E N 1.597 121.818 120.200 0.035 0.000 2.235 401 E HA 0.463 4.823 4.350 0.016 0.000 0.252 401 E C -0.987 175.619 176.600 0.011 0.000 0.886 401 E CA -0.793 55.619 56.400 0.019 0.000 0.767 401 E CB 2.004 31.720 29.700 0.026 0.000 1.205 401 E HN 0.807 nan 8.360 nan 0.000 0.421 402 I N 2.888 123.456 120.570 -0.004 0.000 2.872 402 I HA -0.065 4.115 4.170 0.016 0.000 0.291 402 I C -0.142 175.970 176.117 -0.007 0.000 1.216 402 I CA 0.814 62.106 61.300 -0.013 0.000 1.424 402 I CB 0.492 38.478 38.000 -0.024 0.000 1.351 402 I HN 0.425 nan 8.210 nan 0.000 0.592 403 D N 7.707 128.100 120.400 -0.012 0.000 2.472 403 D HA 0.129 4.778 4.640 0.016 0.000 0.234 403 D C 0.748 177.037 176.300 -0.018 0.000 1.088 403 D CA -0.426 53.571 54.000 -0.004 0.000 0.882 403 D CB 1.104 41.910 40.800 0.010 0.000 1.037 403 D HN 0.497 nan 8.370 nan 0.000 0.520 404 M N 1.613 121.204 119.600 -0.016 0.000 2.346 404 M HA -0.115 4.374 4.480 0.016 0.000 0.263 404 M C 1.031 177.322 176.300 -0.014 0.000 1.064 404 M CA 1.049 56.336 55.300 -0.021 0.000 1.083 404 M CB -0.464 32.125 32.600 -0.017 0.000 1.399 404 M HN 0.306 nan 8.290 nan 0.000 0.435 405 D N -0.252 120.146 120.400 -0.004 0.000 2.085 405 D HA -0.120 4.530 4.640 0.016 0.000 0.199 405 D C 2.141 178.442 176.300 0.002 0.000 0.981 405 D CA 0.952 54.954 54.000 0.004 0.000 0.834 405 D CB -0.166 40.641 40.800 0.012 0.000 0.992 405 D HN 0.261 nan 8.370 nan 0.000 0.457 406 Q N 0.591 120.389 119.800 -0.003 0.000 2.045 406 Q HA -0.142 4.208 4.340 0.016 0.000 0.206 406 Q C 2.573 178.543 176.000 -0.050 0.000 0.991 406 Q CA 1.437 57.232 55.803 -0.014 0.000 0.851 406 Q CB -0.948 27.780 28.738 -0.015 0.000 0.911 406 Q HN 0.401 nan 8.270 nan 0.000 0.418 407 V N -1.697 118.174 119.914 -0.071 0.000 2.287 407 V HA -0.257 3.873 4.120 0.016 0.000 0.248 407 V C 2.252 178.331 176.094 -0.026 0.000 1.053 407 V CA 1.797 64.039 62.300 -0.096 0.000 1.027 407 V CB -0.819 30.944 31.823 -0.100 0.000 0.646 407 V HN 0.145 nan 8.190 nan 0.000 0.447 408 M N 0.075 119.676 119.600 0.001 0.000 2.213 408 M HA -0.076 4.414 4.480 0.016 0.000 0.263 408 M C 2.062 178.404 176.300 0.068 0.000 1.062 408 M CA 1.713 57.048 55.300 0.058 0.000 1.105 408 M CB -1.259 31.363 32.600 0.036 0.000 1.385 408 M HN 0.379 nan 8.290 nan 0.000 0.417 409 K N 0.374 120.792 120.400 0.029 0.000 2.007 409 K HA 0.102 4.432 4.320 0.016 0.000 0.206 409 K C 2.127 178.738 176.600 0.019 0.000 1.047 409 K CA 1.644 57.946 56.287 0.026 0.000 0.937 409 K CB -1.322 31.197 32.500 0.033 0.000 0.718 409 K HN 0.287 nan 8.250 nan 0.000 0.438 410 A N 0.858 123.674 122.820 -0.007 0.000 1.940 410 A HA -0.250 4.080 4.320 0.016 0.000 0.219 410 A C 2.178 179.766 177.584 0.007 0.000 1.176 410 A CA 2.176 54.193 52.037 -0.033 0.000 0.631 410 A CB -0.793 18.103 19.000 -0.174 0.000 0.814 410 A HN 0.495 nan 8.150 nan 0.000 0.446 411 H N -0.133 118.891 119.070 -0.077 0.000 2.270 411 H HA -0.097 4.469 4.556 0.016 0.000 0.299 411 H C 1.950 177.284 175.328 0.010 0.000 1.077 411 H CA 1.953 57.968 56.048 -0.055 0.000 1.294 411 H CB -0.183 29.539 29.762 -0.067 0.000 1.371 411 H HN 0.325 nan 8.280 nan 0.000 0.491 412 E N 0.253 120.333 120.200 -0.200 0.000 2.187 412 E HA -0.170 4.190 4.350 0.016 0.000 0.199 412 E C 2.468 178.953 176.600 -0.192 0.000 1.004 412 E CA 1.035 57.289 56.400 -0.245 0.000 0.813 412 E CB -0.615 29.029 29.700 -0.094 0.000 0.736 412 E HN 0.474 nan 8.360 nan 0.000 0.468 413 L N -0.388 120.767 121.223 -0.113 0.000 2.201 413 L HA -0.162 4.187 4.340 0.016 0.000 0.212 413 L C 2.264 179.045 176.870 -0.149 0.000 1.105 413 L CA 1.229 55.998 54.840 -0.118 0.000 0.775 413 L CB -0.253 41.736 42.059 -0.118 0.000 0.913 413 L HN 0.128 nan 8.230 nan 0.000 0.440 414 Y N -1.176 118.972 120.300 -0.253 0.000 2.337 414 Y HA -0.132 4.427 4.550 0.016 0.000 0.293 414 Y C 2.409 178.185 175.900 -0.207 0.000 1.123 414 Y CA 1.095 59.067 58.100 -0.213 0.000 1.201 414 Y CB 0.141 38.526 38.460 -0.126 0.000 1.011 414 Y HN 0.195 nan 8.280 nan 0.000 0.545 415 Q N 0.712 120.429 119.800 -0.138 0.000 2.123 415 Q HA -0.139 4.211 4.340 0.016 0.000 0.199 415 Q C 2.123 177.990 176.000 -0.221 0.000 0.966 415 Q CA 1.231 56.925 55.803 -0.181 0.000 0.845 415 Q CB -0.216 28.363 28.738 -0.265 0.000 0.907 415 Q HN 0.475 nan 8.270 nan 0.000 0.439 416 K N -0.078 120.163 120.400 -0.266 0.000 2.001 416 K HA -0.121 4.209 4.320 0.016 0.000 0.208 416 K C 1.540 177.868 176.600 -0.454 0.000 1.048 416 K CA 1.002 57.078 56.287 -0.353 0.000 0.932 416 K CB 0.012 32.260 32.500 -0.421 0.000 0.715 416 K HN 0.308 nan 8.250 nan 0.000 0.437 417 H N -0.651 118.233 119.070 -0.310 0.000 2.547 417 H HA 0.057 4.623 4.556 0.017 0.000 0.266 417 H C 0.718 175.881 175.328 -0.276 0.000 0.988 417 H CA 0.805 56.677 56.048 -0.294 0.000 1.147 417 H CB 0.166 29.661 29.762 -0.446 0.000 1.365 417 H HN 0.555 nan 8.280 nan 0.000 0.589 418 G N 1.714 110.367 108.800 -0.245 0.000 2.379 418 G HA2 -0.297 3.673 3.960 0.016 0.000 0.297 418 G HA3 -0.297 3.673 3.960 0.016 0.000 0.297 418 G C 0.287 174.976 174.900 -0.351 0.000 1.004 418 G CA 0.252 45.197 45.100 -0.258 0.000 0.921 418 G HN 0.279 nan 8.290 nan 0.000 0.511 419 L N -1.100 119.761 121.223 -0.603 0.000 2.476 419 L HA 0.679 5.029 4.340 0.016 0.000 0.255 419 L C 1.510 177.975 176.870 -0.676 0.000 1.218 419 L CA 0.453 54.933 54.840 -0.600 0.000 0.819 419 L CB 0.654 42.428 42.059 -0.475 0.000 1.119 419 L HN 0.357 nan 8.230 nan 0.000 0.485 420 G N -0.797 107.878 108.800 -0.208 0.000 3.454 420 G HA2 0.511 4.481 3.960 0.016 0.000 0.162 420 G HA3 0.511 4.481 3.960 0.016 0.000 0.162 420 G C -1.253 173.715 174.900 0.114 0.000 1.223 420 G CA 0.188 45.323 45.100 0.059 0.000 1.394 420 G HN 0.797 nan 8.290 nan 0.000 0.709 421 A N 0.420 123.287 122.820 0.078 0.000 2.354 421 A HA 0.659 4.989 4.320 0.016 0.000 0.269 421 A C 0.691 178.302 177.584 0.045 0.000 1.109 421 A CA -0.164 51.921 52.037 0.080 0.000 0.800 421 A CB 0.321 19.379 19.000 0.097 0.000 1.045 421 A HN 0.760 nan 8.150 nan 0.000 0.489 422 R N 1.253 121.757 120.500 0.006 0.000 2.538 422 R HA 0.113 4.463 4.340 0.016 0.000 0.282 422 R C -1.324 174.972 176.300 -0.008 0.000 1.009 422 R CA 0.450 56.477 56.100 -0.123 0.000 1.063 422 R CB 0.273 30.287 30.300 -0.476 0.000 0.945 422 R HN 0.654 nan 8.270 nan 0.000 0.414 423 D N 2.940 123.321 120.400 -0.030 0.000 2.336 423 D HA 0.150 4.799 4.640 0.016 0.000 0.248 423 D C -0.878 175.433 176.300 0.018 0.000 1.326 423 D CA -0.555 53.475 54.000 0.050 0.000 0.973 423 D CB 1.287 42.126 40.800 0.065 0.000 1.255 423 D HN 0.509 nan 8.370 nan 0.000 0.558 424 D N 1.836 122.258 120.400 0.036 0.000 2.349 424 D HA 0.120 4.770 4.640 0.016 0.000 0.224 424 D C 1.625 177.948 176.300 0.038 0.000 1.029 424 D CA 0.351 54.360 54.000 0.014 0.000 0.879 424 D CB 0.508 41.334 40.800 0.042 0.000 0.906 424 D HN 0.462 nan 8.370 nan 0.000 0.528 425 A N 0.397 123.314 122.820 0.161 0.000 1.984 425 A HA -0.018 4.312 4.320 0.016 0.000 0.214 425 A C 2.001 179.657 177.584 0.119 0.000 1.173 425 A CA 0.323 52.534 52.037 0.289 0.000 0.673 425 A CB -0.292 18.978 19.000 0.449 0.000 0.830 425 A HN 0.125 nan 8.150 nan 0.000 0.453 426 M N 0.556 120.198 119.600 0.071 0.000 2.352 426 M HA -0.215 4.275 4.480 0.016 0.000 0.260 426 M C 2.098 178.388 176.300 -0.017 0.000 1.068 426 M CA 2.551 57.865 55.300 0.023 0.000 1.082 426 M CB -1.411 31.219 32.600 0.049 0.000 1.262 426 M HN 0.375 nan 8.290 nan 0.000 0.444 427 G N 0.534 109.359 108.800 0.042 0.000 2.476 427 G HA2 -0.279 3.691 3.960 0.016 0.000 0.218 427 G HA3 -0.279 3.691 3.960 0.016 0.000 0.218 427 G C 1.411 176.316 174.900 0.009 0.000 1.164 427 G CA 1.217 46.392 45.100 0.124 0.000 0.768 427 G HN 0.446 nan 8.290 nan 0.000 0.560 428 M N 0.698 120.195 119.600 -0.171 0.000 2.192 428 M HA -0.151 4.338 4.480 0.016 0.000 0.256 428 M C 2.644 178.844 176.300 -0.165 0.000 1.076 428 M CA 1.095 56.179 55.300 -0.360 0.000 1.075 428 M CB -1.054 31.038 32.600 -0.847 0.000 1.368 428 M HN 0.305 nan 8.290 nan 0.000 0.406 429 Q N -0.616 119.106 119.800 -0.130 0.000 2.002 429 Q HA -0.177 4.173 4.340 0.016 0.000 0.204 429 Q C 2.082 177.983 176.000 -0.166 0.000 0.988 429 Q CA 1.888 57.594 55.803 -0.161 0.000 0.843 429 Q CB -1.223 27.340 28.738 -0.292 0.000 0.908 429 Q HN 0.610 nan 8.270 nan 0.000 0.420 430 Y N 0.802 121.096 120.300 -0.011 0.000 2.446 430 Y HA -0.177 4.383 4.550 0.016 0.000 0.287 430 Y C 2.249 178.132 175.900 -0.029 0.000 1.159 430 Y CA 0.549 58.637 58.100 -0.019 0.000 1.297 430 Y CB -0.275 38.166 38.460 -0.032 0.000 0.974 430 Y HN 0.049 nan 8.280 nan 0.000 0.557 431 L N -0.919 120.344 121.223 0.066 0.000 2.221 431 L HA 0.170 4.520 4.340 0.016 0.000 0.202 431 L C 0.310 177.192 176.870 0.020 0.000 1.074 431 L CA 0.573 55.420 54.840 0.013 0.000 0.795 431 L CB 0.251 42.267 42.059 -0.072 0.000 0.960 431 L HN 0.031 nan 8.230 nan 0.000 0.458 432 I N 0.656 121.244 120.570 0.030 0.000 2.534 432 I HA 0.261 4.441 4.170 0.016 0.000 0.286 432 I C -2.542 173.639 176.117 0.107 0.000 1.094 432 I CA -1.973 59.385 61.300 0.097 0.000 1.055 432 I CB 2.267 40.383 38.000 0.193 0.000 1.225 432 I HN -0.236 nan 8.210 nan 0.000 0.435 433 P HA 0.038 nan 4.420 nan 0.000 0.262 433 P C 0.926 178.269 177.300 0.073 0.000 1.199 433 P CA 0.688 63.817 63.100 0.048 0.000 0.763 433 P CB 0.421 32.142 31.700 0.035 0.000 0.790 434 G N 2.293 111.131 108.800 0.063 0.000 2.225 434 G HA2 -0.269 3.701 3.960 0.016 0.000 0.267 434 G HA3 -0.269 3.701 3.960 0.016 0.000 0.267 434 G C -0.011 174.961 174.900 0.120 0.000 1.024 434 G CA -0.221 44.920 45.100 0.069 0.000 0.784 434 G HN 0.595 nan 8.290 nan 0.000 0.507 435 W N 1.634 122.929 121.300 -0.009 0.000 2.391 435 W HA 0.396 5.066 4.660 0.016 0.000 0.339 435 W C 0.973 177.512 176.519 0.033 0.000 1.252 435 W CA 1.078 58.432 57.345 0.014 0.000 1.304 435 W CB 0.528 30.000 29.460 0.021 0.000 1.179 435 W HN 0.690 nan 8.180 nan 0.000 0.567 436 T N 4.461 118.573 114.554 -0.737 0.000 2.893 436 T HA 0.398 4.758 4.350 0.016 0.000 0.291 436 T C -0.825 173.098 174.700 -1.295 0.000 1.028 436 T CA -0.990 60.668 62.100 -0.736 0.000 0.995 436 T CB 0.972 69.647 68.868 -0.321 0.000 1.051 436 T HN 0.461 nan 8.240 nan 0.000 0.470 437 F N 2.569 121.928 119.950 -0.985 0.000 2.578 437 F HA 0.375 4.911 4.527 0.015 0.000 0.376 437 F C 0.059 175.637 175.800 -0.369 0.000 1.085 437 F CA 0.114 57.730 58.000 -0.641 0.000 1.260 437 F CB 0.437 39.337 39.000 -0.167 0.000 1.095 437 F HN 0.631 nan 8.300 nan 0.000 0.573 438 D N 5.535 125.355 120.400 -0.966 0.000 2.421 438 D HA 0.075 4.725 4.640 0.016 0.000 0.254 438 D C 0.591 176.287 176.300 -1.007 0.000 1.238 438 D CA -0.448 53.052 54.000 -0.833 0.000 0.919 438 D CB 0.553 41.110 40.800 -0.405 0.000 1.152 438 D HN 0.787 nan 8.370 nan 0.000 0.552 439 N N 2.021 119.949 118.700 -1.287 0.000 2.513 439 N HA -0.148 4.602 4.740 0.016 0.000 0.187 439 N C 0.681 176.051 175.510 -0.234 0.000 1.056 439 N CA 0.757 53.410 53.050 -0.663 0.000 0.907 439 N CB 0.328 38.652 38.487 -0.271 0.000 0.954 439 N HN 0.027 nan 8.380 nan 0.000 0.445 440 K N -0.167 120.093 120.400 -0.233 0.000 2.469 440 K HA 0.206 4.536 4.320 0.016 0.000 0.204 440 K C -0.452 176.130 176.600 -0.031 0.000 1.047 440 K CA -0.143 56.092 56.287 -0.086 0.000 1.072 440 K CB 0.931 33.396 32.500 -0.058 0.000 0.863 440 K HN 0.174 nan 8.250 nan 0.000 0.530 441 R N 1.913 122.381 120.500 -0.053 0.000 2.510 441 R HA 0.250 4.600 4.340 0.016 0.000 0.294 441 R C -2.880 173.475 176.300 0.093 0.000 1.056 441 R CA -1.775 54.337 56.100 0.020 0.000 0.918 441 R CB 1.808 32.092 30.300 -0.027 0.000 1.187 441 R HN -0.183 nan 8.270 nan 0.000 0.437 442 P HA -0.081 nan 4.420 nan 0.000 0.261 442 P C 1.236 178.680 177.300 0.240 0.000 1.173 442 P CA -0.090 63.130 63.100 0.201 0.000 0.760 442 P CB 0.306 32.129 31.700 0.204 0.000 0.783 443 C N 3.047 122.547 119.300 0.333 0.000 2.392 443 C HA -0.204 4.266 4.460 0.016 0.000 0.276 443 C C 2.093 177.309 174.990 0.376 0.000 1.212 443 C CA 1.061 60.382 59.018 0.505 0.000 1.791 443 C CB -1.756 26.212 27.740 0.380 0.000 2.063 443 C HN 0.391 nan 8.230 nan 0.000 0.481 444 M N 0.881 120.585 119.600 0.173 0.000 2.447 444 M HA 0.223 4.713 4.480 0.016 0.000 0.264 444 M C 0.920 177.288 176.300 0.114 0.000 1.095 444 M CA 0.433 55.790 55.300 0.094 0.000 1.125 444 M CB -0.850 31.747 32.600 -0.005 0.000 1.389 444 M HN 0.252 nan 8.290 nan 0.000 0.459 445 V N 3.183 123.172 119.914 0.126 0.000 2.326 445 V HA 0.114 4.244 4.120 0.016 0.000 0.249 445 V C 0.534 176.691 176.094 0.105 0.000 1.114 445 V CA -0.065 62.290 62.300 0.093 0.000 1.028 445 V CB -0.699 31.171 31.823 0.077 0.000 1.170 445 V HN 0.211 nan 8.190 nan 0.000 0.494 446 R N 0.000 120.561 120.500 0.101 0.000 2.786 446 R HA 0.000 4.350 4.340 0.016 0.000 0.208 446 R CA 0.000 56.154 56.100 0.091 0.000 0.921 446 R CB 0.000 30.399 30.300 0.165 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535