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 1jks_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.271 174.700 -0.714 0.000 1.109 2 T CA 0.000 61.879 62.100 -0.368 0.000 1.349 2 T CB 0.000 68.689 68.868 -0.298 0.000 0.612 3 V N 3.902 123.478 119.914 -0.562 0.000 2.644 3 V HA 0.852 4.970 4.120 -0.004 0.000 0.295 3 V C -1.077 174.630 176.094 -0.645 0.000 1.053 3 V CA -0.173 61.782 62.300 -0.576 0.000 0.987 3 V CB 0.617 32.284 31.823 -0.259 0.000 1.006 3 V HN 0.711 nan 8.190 nan 0.000 0.472 4 F N 3.660 123.568 119.950 -0.070 0.000 2.585 4 F HA 0.645 5.170 4.527 -0.004 0.000 0.350 4 F C 0.718 176.441 175.800 -0.129 0.000 1.074 4 F CA -1.151 56.781 58.000 -0.113 0.000 1.032 4 F CB 0.696 39.634 39.000 -0.103 0.000 1.330 4 F HN 0.307 nan 8.300 nan 0.000 0.495 5 R N 0.804 121.291 120.500 -0.021 0.000 2.458 5 R HA 0.039 4.376 4.340 -0.004 0.000 0.303 5 R C 0.039 176.365 176.300 0.043 0.000 1.013 5 R CA 0.241 56.253 56.100 -0.148 0.000 1.026 5 R CB 0.093 30.029 30.300 -0.607 0.000 0.948 5 R HN 0.696 nan 8.270 nan 0.000 0.417 6 Q N 1.374 121.225 119.800 0.085 0.000 2.247 6 Q HA 0.040 4.378 4.340 -0.004 0.000 0.204 6 Q C -0.379 175.737 176.000 0.193 0.000 0.872 6 Q CA 0.069 55.958 55.803 0.143 0.000 0.951 6 Q CB 0.694 29.486 28.738 0.089 0.000 1.099 6 Q HN 0.555 nan 8.270 nan 0.000 0.501 7 E N 1.226 121.583 120.200 0.262 0.000 2.390 7 E HA 0.023 4.370 4.350 -0.004 0.000 0.261 7 E C -0.179 176.625 176.600 0.340 0.000 1.076 7 E CA -0.366 56.221 56.400 0.312 0.000 0.905 7 E CB 0.482 30.456 29.700 0.458 0.000 0.984 7 E HN 0.050 nan 8.360 nan 0.000 0.427 8 N N 1.933 120.769 118.700 0.228 0.000 2.440 8 N HA -0.086 4.652 4.740 -0.004 0.000 0.265 8 N C 0.678 176.268 175.510 0.133 0.000 1.239 8 N CA 0.168 53.309 53.050 0.152 0.000 0.909 8 N CB 1.352 39.891 38.487 0.088 0.000 1.066 8 N HN 0.332 nan 8.380 nan 0.000 0.474 9 V N 3.872 123.788 119.914 0.003 0.000 2.568 9 V HA -0.191 3.926 4.120 -0.004 0.000 0.253 9 V C 1.227 177.338 176.094 0.027 0.000 1.072 9 V CA 1.823 63.989 62.300 -0.224 0.000 1.084 9 V CB -0.261 31.328 31.823 -0.389 0.000 0.676 9 V HN 0.640 nan 8.190 nan 0.000 0.469 10 D N -0.099 120.333 120.400 0.053 0.000 2.350 10 D HA -0.116 4.522 4.640 -0.004 0.000 0.216 10 D C 1.456 177.754 176.300 -0.003 0.000 0.968 10 D CA 1.138 55.172 54.000 0.058 0.000 0.894 10 D CB -0.128 40.702 40.800 0.051 0.000 0.909 10 D HN 0.554 nan 8.370 nan 0.000 0.520 11 D N -0.772 119.586 120.400 -0.070 0.000 2.347 11 D HA -0.044 4.593 4.640 -0.004 0.000 0.213 11 D C 1.007 177.001 176.300 -0.508 0.000 0.985 11 D CA 0.473 54.301 54.000 -0.285 0.000 0.879 11 D CB 0.196 40.764 40.800 -0.387 0.000 0.919 11 D HN 0.366 nan 8.370 nan 0.000 0.526 12 Y N -1.685 118.601 120.300 -0.022 0.000 2.423 12 Y HA 0.201 4.749 4.550 -0.004 0.000 0.257 12 Y C -0.090 175.592 175.900 -0.363 0.000 1.087 12 Y CA -0.198 57.810 58.100 -0.153 0.000 1.258 12 Y CB 0.684 39.080 38.460 -0.107 0.000 1.237 12 Y HN -0.195 nan 8.280 nan 0.000 0.517 13 Y N -0.081 120.261 120.300 0.070 0.000 2.553 13 Y HA 0.448 4.995 4.550 -0.004 0.000 0.347 13 Y C -0.748 175.179 175.900 0.045 0.000 1.019 13 Y CA -1.665 56.472 58.100 0.063 0.000 1.032 13 Y CB 1.560 40.040 38.460 0.033 0.000 1.284 13 Y HN -0.215 nan 8.280 nan 0.000 0.466 14 D N 1.245 121.776 120.400 0.219 0.000 2.375 14 D HA 0.317 4.954 4.640 -0.004 0.000 0.247 14 D C -0.451 175.945 176.300 0.161 0.000 1.061 14 D CA -0.248 53.837 54.000 0.142 0.000 0.834 14 D CB 2.045 42.899 40.800 0.090 0.000 1.247 14 D HN 0.606 nan 8.370 nan 0.000 0.489 15 T N -1.075 113.559 114.554 0.133 0.000 2.927 15 T HA 0.767 5.115 4.350 -0.004 0.000 0.281 15 T C 0.549 175.300 174.700 0.086 0.000 0.998 15 T CA -0.595 61.581 62.100 0.127 0.000 1.019 15 T CB 2.166 71.116 68.868 0.136 0.000 1.061 15 T HN 0.357 nan 8.240 nan 0.000 0.518 16 G N -0.177 108.670 108.800 0.079 0.000 3.354 16 G HA2 0.420 4.378 3.960 -0.004 0.000 0.174 16 G HA3 0.420 4.378 3.960 -0.004 0.000 0.174 16 G C -0.585 174.342 174.900 0.046 0.000 1.140 16 G CA -0.691 44.442 45.100 0.055 0.000 0.897 16 G HN 0.996 nan 8.290 nan 0.000 0.685 17 E N 0.890 121.116 120.200 0.043 0.000 2.529 17 E HA 0.051 4.399 4.350 -0.004 0.000 0.259 17 E C -0.237 176.389 176.600 0.043 0.000 0.966 17 E CA 0.138 56.560 56.400 0.037 0.000 0.937 17 E CB 0.448 30.170 29.700 0.037 0.000 0.923 17 E HN 0.334 nan 8.360 nan 0.000 0.468 18 E N 4.586 124.806 120.200 0.033 0.000 2.223 18 E HA 0.048 4.396 4.350 -0.004 0.000 0.282 18 E C 0.607 177.232 176.600 0.043 0.000 1.046 18 E CA -0.305 56.116 56.400 0.035 0.000 0.857 18 E CB 0.712 30.421 29.700 0.014 0.000 1.055 18 E HN 0.674 nan 8.360 nan 0.000 0.409 19 L N 3.220 124.477 121.223 0.056 0.000 2.102 19 L HA 0.232 4.570 4.340 -0.004 0.000 0.202 19 L C 1.207 178.108 176.870 0.052 0.000 1.076 19 L CA 0.825 55.699 54.840 0.057 0.000 0.761 19 L CB -0.043 42.055 42.059 0.066 0.000 0.921 19 L HN 0.585 nan 8.230 nan 0.000 0.444 20 G N -1.498 107.333 108.800 0.052 0.000 2.692 20 G HA2 0.461 4.419 3.960 -0.004 0.000 0.291 20 G HA3 0.461 4.419 3.960 -0.004 0.000 0.291 20 G C -1.765 173.157 174.900 0.037 0.000 1.423 20 G CA -0.215 44.910 45.100 0.041 0.000 0.843 20 G HN -0.157 nan 8.290 nan 0.000 0.486 21 S N -0.925 114.788 115.700 0.021 0.000 2.594 21 S HA 0.803 5.270 4.470 -0.004 0.000 0.296 21 S C 0.355 174.953 174.600 -0.003 0.000 1.124 21 S CA 0.229 58.437 58.200 0.013 0.000 1.011 21 S CB 1.151 64.352 63.200 0.001 0.000 1.016 21 S HN 1.378 nan 8.310 nan 0.000 0.485 22 G N 1.715 110.515 108.800 -0.001 0.000 3.107 22 G HA2 0.340 4.298 3.960 -0.004 0.000 0.232 22 G HA3 0.340 4.298 3.960 -0.004 0.000 0.232 22 G C 0.238 175.085 174.900 -0.087 0.000 1.339 22 G CA -0.280 44.801 45.100 -0.032 0.000 1.033 22 G HN 0.677 nan 8.290 nan 0.000 0.567 23 Q N -1.679 118.011 119.800 -0.184 0.000 2.137 23 Q HA 0.100 4.438 4.340 -0.004 0.000 0.198 23 Q C 0.597 176.279 176.000 -0.531 0.000 0.960 23 Q CA 1.239 56.780 55.803 -0.436 0.000 0.847 23 Q CB -0.013 28.323 28.738 -0.670 0.000 0.915 23 Q HN 0.388 nan 8.270 nan 0.000 0.448 24 F N -0.952 119.020 119.950 0.036 0.000 2.817 24 F HA 0.526 5.050 4.527 -0.004 0.000 0.319 24 F C -0.240 175.594 175.800 0.055 0.000 1.136 24 F CA -0.311 57.714 58.000 0.043 0.000 1.177 24 F CB 1.268 40.294 39.000 0.043 0.000 1.088 24 F HN -0.029 nan 8.300 nan 0.000 0.520 25 A N 0.062 122.990 122.820 0.181 0.000 2.574 25 A HA 0.840 5.157 4.320 -0.004 0.000 0.297 25 A C -1.661 175.994 177.584 0.120 0.000 1.062 25 A CA -0.677 51.456 52.037 0.161 0.000 0.686 25 A CB 1.406 20.495 19.000 0.148 0.000 1.285 25 A HN -0.111 nan 8.150 nan 0.000 0.403 26 V N 1.005 121.011 119.914 0.153 0.000 2.709 26 V HA 0.646 4.764 4.120 -0.004 0.000 0.308 26 V C -0.569 175.647 176.094 0.204 0.000 1.062 26 V CA -0.701 61.670 62.300 0.119 0.000 0.901 26 V CB 1.715 33.560 31.823 0.036 0.000 1.003 26 V HN 0.764 nan 8.190 nan 0.000 0.425 27 V N 4.150 124.154 119.914 0.149 0.000 2.448 27 V HA 0.577 4.694 4.120 -0.004 0.000 0.295 27 V C -0.215 175.969 176.094 0.149 0.000 1.025 27 V CA -0.731 61.670 62.300 0.169 0.000 0.859 27 V CB 1.743 33.634 31.823 0.113 0.000 0.988 27 V HN 0.892 nan 8.190 nan 0.000 0.431 28 K N 3.406 123.924 120.400 0.198 0.000 2.371 28 K HA 0.546 4.864 4.320 -0.004 0.000 0.251 28 K C -0.808 175.875 176.600 0.139 0.000 0.934 28 K CA -0.976 55.401 56.287 0.151 0.000 0.798 28 K CB 2.794 35.391 32.500 0.161 0.000 1.204 28 K HN 0.513 nan 8.250 nan 0.000 0.427 29 K N 1.298 121.761 120.400 0.104 0.000 2.355 29 K HA 0.176 4.494 4.320 -0.004 0.000 0.270 29 K C 0.059 176.732 176.600 0.121 0.000 1.003 29 K CA -0.175 56.171 56.287 0.099 0.000 0.957 29 K CB 0.280 32.824 32.500 0.073 0.000 0.939 29 K HN 0.776 nan 8.250 nan 0.000 0.482 30 C N 0.244 119.631 119.300 0.144 0.000 3.288 30 C HA 0.701 5.159 4.460 -0.004 0.000 0.318 30 C C -1.142 173.997 174.990 0.248 0.000 1.356 30 C CA -1.260 57.874 59.018 0.195 0.000 1.359 30 C CB 1.720 29.576 27.740 0.194 0.000 1.688 30 C HN 1.029 nan 8.230 nan 0.000 0.467 31 R N 1.008 121.679 120.500 0.286 0.000 2.532 31 R HA 0.498 4.836 4.340 -0.004 0.000 0.297 31 R C -0.742 175.723 176.300 0.276 0.000 0.984 31 R CA -0.037 56.210 56.100 0.245 0.000 0.884 31 R CB 1.527 31.900 30.300 0.122 0.000 1.182 31 R HN 0.980 nan 8.270 nan 0.000 0.442 32 E N 3.545 123.893 120.200 0.247 0.000 2.290 32 E HA 0.030 4.378 4.350 -0.004 0.000 0.277 32 E C 0.138 176.695 176.600 -0.073 0.000 1.035 32 E CA -0.039 56.285 56.400 -0.127 0.000 0.873 32 E CB 1.013 30.703 29.700 -0.016 0.000 1.029 32 E HN 0.553 nan 8.360 nan 0.000 0.419 33 K N 1.767 122.090 120.400 -0.128 0.000 2.063 33 K HA -0.158 4.159 4.320 -0.004 0.000 0.208 33 K C 2.059 178.648 176.600 -0.019 0.000 1.048 33 K CA 1.726 57.984 56.287 -0.048 0.000 0.928 33 K CB -0.044 32.422 32.500 -0.057 0.000 0.713 33 K HN 0.544 nan 8.250 nan 0.000 0.442 34 S N 0.114 115.806 115.700 -0.012 0.000 2.428 34 S HA -0.104 4.363 4.470 -0.004 0.000 0.230 34 S C 1.962 176.578 174.600 0.027 0.000 1.014 34 S CA 1.494 59.706 58.200 0.021 0.000 0.957 34 S CB -0.310 62.919 63.200 0.048 0.000 0.784 34 S HN 0.425 nan 8.310 nan 0.000 0.499 35 T N -4.361 110.211 114.554 0.031 0.000 2.955 35 T HA 0.550 4.897 4.350 -0.004 0.000 0.251 35 T C 1.644 176.359 174.700 0.025 0.000 1.002 35 T CA 0.701 62.824 62.100 0.039 0.000 0.970 35 T CB 0.038 68.947 68.868 0.068 0.000 1.091 35 T HN 1.156 nan 8.240 nan 0.000 0.495 36 G N 1.750 110.566 108.800 0.026 0.000 2.179 36 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.260 36 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.260 36 G C -0.008 174.893 174.900 0.003 0.000 0.977 36 G CA 0.263 45.373 45.100 0.016 0.000 0.641 36 G HN 0.652 nan 8.290 nan 0.000 0.533 37 L N 0.587 121.812 121.223 0.004 0.000 2.426 37 L HA 0.378 4.715 4.340 -0.004 0.000 0.271 37 L C 0.987 177.760 176.870 -0.162 0.000 1.169 37 L CA -0.165 54.608 54.840 -0.111 0.000 0.836 37 L CB 0.719 42.691 42.059 -0.145 0.000 1.112 37 L HN 0.266 nan 8.230 nan 0.000 0.465 38 Q N 1.955 121.565 119.800 -0.317 0.000 2.230 38 Q HA 0.514 4.852 4.340 -0.004 0.000 0.253 38 Q C -1.526 174.156 176.000 -0.531 0.000 0.919 38 Q CA -0.366 55.297 55.803 -0.234 0.000 0.908 38 Q CB 1.873 30.540 28.738 -0.119 0.000 1.245 38 Q HN 0.358 nan 8.270 nan 0.000 0.437 39 Y N -0.701 119.631 120.300 0.054 0.000 2.818 39 Y HA 0.667 5.215 4.550 -0.003 0.000 0.322 39 Y C -0.847 175.064 175.900 0.020 0.000 1.323 39 Y CA -1.215 56.900 58.100 0.025 0.000 1.090 39 Y CB 1.617 40.094 38.460 0.028 0.000 1.328 39 Y HN 0.607 nan 8.280 nan 0.000 0.482 40 A N 0.637 123.577 122.820 0.200 0.000 2.319 40 A HA 0.814 5.131 4.320 -0.004 0.000 0.310 40 A C -1.135 176.475 177.584 0.045 0.000 1.152 40 A CA -0.478 51.624 52.037 0.110 0.000 0.783 40 A CB 0.190 19.246 19.000 0.094 0.000 1.184 40 A HN 0.824 nan 8.150 nan 0.000 0.474 41 A N 2.848 125.679 122.820 0.018 0.000 2.252 41 A HA 0.575 4.893 4.320 -0.004 0.000 0.309 41 A C 0.101 177.651 177.584 -0.058 0.000 1.285 41 A CA -0.457 51.498 52.037 -0.137 0.000 0.900 41 A CB 0.168 19.052 19.000 -0.193 0.000 1.157 41 A HN 0.749 nan 8.150 nan 0.000 0.536 42 K N 3.447 123.761 120.400 -0.144 0.000 2.281 42 K HA 0.462 4.780 4.320 -0.004 0.000 0.272 42 K C -1.639 174.898 176.600 -0.105 0.000 1.048 42 K CA -0.313 55.966 56.287 -0.014 0.000 0.898 42 K CB 0.257 32.756 32.500 -0.001 0.000 1.128 42 K HN 0.499 nan 8.250 nan 0.000 0.460 43 F N 5.834 125.786 119.950 0.003 0.000 2.390 43 F HA 0.337 4.862 4.527 -0.004 0.000 0.361 43 F C 0.279 176.099 175.800 0.033 0.000 1.124 43 F CA -0.598 57.408 58.000 0.011 0.000 1.149 43 F CB 0.568 39.577 39.000 0.015 0.000 1.160 43 F HN 0.253 nan 8.300 nan 0.000 0.501 44 I N 3.812 124.469 120.570 0.146 0.000 2.321 44 I HA 0.222 4.390 4.170 -0.004 0.000 0.291 44 I C 0.057 176.249 176.117 0.124 0.000 0.998 44 I CA -1.199 60.177 61.300 0.127 0.000 1.227 44 I CB 1.348 39.386 38.000 0.064 0.000 1.368 44 I HN 0.327 nan 8.210 nan 0.000 0.466 45 K N 6.910 127.396 120.400 0.144 0.000 2.416 45 K HA 0.162 4.480 4.320 -0.004 0.000 0.283 45 K C -0.352 176.262 176.600 0.022 0.000 1.037 45 K CA 0.167 56.517 56.287 0.105 0.000 0.995 45 K CB 0.427 33.017 32.500 0.151 0.000 0.938 45 K HN 0.374 nan 8.250 nan 0.000 0.475 46 K N 3.290 123.705 120.400 0.024 0.000 2.126 46 K HA 0.250 4.568 4.320 -0.004 0.000 0.257 46 K C 0.001 176.575 176.600 -0.044 0.000 1.007 46 K CA -0.571 55.712 56.287 -0.005 0.000 0.928 46 K CB 0.781 33.297 32.500 0.027 0.000 1.013 46 K HN 0.476 nan 8.250 nan 0.000 0.473 47 R N 1.264 121.727 120.500 -0.062 0.000 2.441 47 R HA 0.153 4.491 4.340 -0.004 0.000 0.284 47 R C 0.877 177.158 176.300 -0.032 0.000 1.070 47 R CA -0.537 55.519 56.100 -0.073 0.000 1.047 47 R CB 0.746 30.996 30.300 -0.084 0.000 1.016 47 R HN 0.364 nan 8.270 nan 0.000 0.477 48 R N 0.326 120.812 120.500 -0.023 0.000 2.280 48 R HA 0.049 4.387 4.340 -0.004 0.000 0.195 48 R C 0.478 176.773 176.300 -0.009 0.000 0.935 48 R CA 0.535 56.631 56.100 -0.008 0.000 1.033 48 R CB 0.204 30.504 30.300 0.001 0.000 0.964 48 R HN 0.802 nan 8.270 nan 0.000 0.489 49 T N -4.050 110.494 114.554 -0.016 0.000 2.853 49 T HA 0.368 4.716 4.350 -0.004 0.000 0.311 49 T C 0.601 175.288 174.700 -0.021 0.000 1.307 49 T CA -0.877 61.214 62.100 -0.015 0.000 1.019 49 T CB 2.404 71.266 68.868 -0.011 0.000 1.264 49 T HN -0.188 nan 8.240 nan 0.000 0.497 50 K N 0.828 121.218 120.400 -0.018 0.000 2.057 50 K HA -0.047 4.271 4.320 -0.004 0.000 0.207 50 K C 1.906 178.493 176.600 -0.022 0.000 1.049 50 K CA 1.705 57.980 56.287 -0.020 0.000 0.931 50 K CB -0.205 32.285 32.500 -0.016 0.000 0.714 50 K HN 0.744 nan 8.250 nan 0.000 0.440 51 S N 0.223 115.912 115.700 -0.018 0.000 2.660 51 S HA 0.069 4.537 4.470 -0.004 0.000 0.227 51 S C 0.474 175.064 174.600 -0.017 0.000 0.948 51 S CA -0.621 57.568 58.200 -0.018 0.000 0.948 51 S CB 0.308 63.499 63.200 -0.015 0.000 0.779 51 S HN 0.034 nan 8.310 nan 0.000 0.487 52 S N 2.261 117.948 115.700 -0.023 0.000 2.565 52 S HA 0.314 4.782 4.470 -0.004 0.000 0.274 52 S C 1.522 176.103 174.600 -0.031 0.000 1.309 52 S CA -0.841 57.346 58.200 -0.022 0.000 1.043 52 S CB 0.605 63.788 63.200 -0.028 0.000 0.939 52 S HN 0.554 nan 8.310 nan 0.000 0.504 53 R N 3.561 124.056 120.500 -0.008 0.000 2.210 53 R HA 0.215 4.553 4.340 -0.004 0.000 0.203 53 R C 0.082 176.382 176.300 0.001 0.000 1.010 53 R CA 0.248 56.355 56.100 0.012 0.000 1.008 53 R CB -0.793 29.540 30.300 0.055 0.000 0.923 53 R HN 0.398 nan 8.270 nan 0.000 0.469 54 R N 1.086 121.586 120.500 -0.000 0.000 2.641 54 R HA 0.444 4.782 4.340 -0.004 0.000 0.269 54 R C 0.300 176.399 176.300 -0.335 0.000 1.074 54 R CA 1.423 57.520 56.100 -0.004 0.000 1.133 54 R CB 0.281 30.631 30.300 0.083 0.000 1.029 54 R HN 0.548 nan 8.270 nan 0.000 0.488 55 G N -0.182 108.166 108.800 -0.752 0.000 2.829 55 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.628 55 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.628 55 G C -1.156 173.237 174.900 -0.846 0.000 1.412 55 G CA -0.534 44.139 45.100 -0.712 0.000 0.864 55 G HN 0.502 nan 8.290 nan 0.000 0.544 56 V N 0.963 120.620 119.914 -0.429 0.000 2.435 56 V HA 0.652 4.769 4.120 -0.004 0.000 0.290 56 V C 1.131 177.150 176.094 -0.126 0.000 1.030 56 V CA 0.081 62.232 62.300 -0.249 0.000 0.881 56 V CB 1.368 33.132 31.823 -0.098 0.000 0.983 56 V HN 1.733 nan 8.190 nan 0.000 0.445 57 S N 4.082 119.729 115.700 -0.089 0.000 2.573 57 S HA 0.131 4.599 4.470 -0.004 0.000 0.277 57 S C 1.078 175.671 174.600 -0.011 0.000 1.346 57 S CA -0.118 58.056 58.200 -0.044 0.000 1.034 57 S CB 0.894 64.077 63.200 -0.027 0.000 0.879 57 S HN 0.709 nan 8.310 nan 0.000 0.528 58 R N 1.363 121.864 120.500 0.001 0.000 2.091 58 R HA -0.162 4.176 4.340 -0.004 0.000 0.238 58 R C 2.272 178.592 176.300 0.032 0.000 1.136 58 R CA 2.311 58.426 56.100 0.026 0.000 0.959 58 R CB -0.909 29.399 30.300 0.012 0.000 0.856 58 R HN 0.955 nan 8.270 nan 0.000 0.437 59 E N -0.295 119.915 120.200 0.016 0.000 2.058 59 E HA -0.229 4.118 4.350 -0.004 0.000 0.194 59 E C 0.989 177.601 176.600 0.020 0.000 0.997 59 E CA 1.847 58.258 56.400 0.018 0.000 0.801 59 E CB -0.129 29.580 29.700 0.015 0.000 0.746 59 E HN 0.380 nan 8.360 nan 0.000 0.450 60 D N 0.246 120.658 120.400 0.019 0.000 2.144 60 D HA -0.099 4.538 4.640 -0.004 0.000 0.200 60 D C 2.027 178.340 176.300 0.021 0.000 0.978 60 D CA 0.809 54.819 54.000 0.017 0.000 0.833 60 D CB -0.110 40.706 40.800 0.025 0.000 0.961 60 D HN 0.333 nan 8.370 nan 0.000 0.470 61 I N 0.974 121.566 120.570 0.037 0.000 2.252 61 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 61 I C 2.105 178.265 176.117 0.070 0.000 1.102 61 I CA 0.993 62.322 61.300 0.048 0.000 1.385 61 I CB -0.217 37.825 38.000 0.071 0.000 1.064 61 I HN -0.028 nan 8.210 nan 0.000 0.414 62 E N 0.549 120.815 120.200 0.110 0.000 2.153 62 E HA -0.246 4.102 4.350 -0.004 0.000 0.194 62 E C 2.230 178.870 176.600 0.068 0.000 0.988 62 E CA 0.772 57.259 56.400 0.145 0.000 0.811 62 E CB -0.149 29.618 29.700 0.111 0.000 0.746 62 E HN 0.382 nan 8.360 nan 0.000 0.466 63 R N 1.392 121.904 120.500 0.020 0.000 2.066 63 R HA -0.180 4.158 4.340 -0.004 0.000 0.232 63 R C 2.248 178.537 176.300 -0.018 0.000 1.131 63 R CA 1.623 57.708 56.100 -0.025 0.000 0.955 63 R CB -0.033 30.205 30.300 -0.102 0.000 0.851 63 R HN 0.129 nan 8.270 nan 0.000 0.432 64 E N -0.190 120.008 120.200 -0.003 0.000 2.051 64 E HA -0.166 4.182 4.350 -0.004 0.000 0.192 64 E C 1.860 178.452 176.600 -0.014 0.000 0.991 64 E CA 1.615 58.025 56.400 0.017 0.000 0.799 64 E CB 0.100 29.820 29.700 0.033 0.000 0.748 64 E HN 0.221 nan 8.360 nan 0.000 0.449 65 V N 0.576 120.475 119.914 -0.025 0.000 2.343 65 V HA -0.245 3.872 4.120 -0.004 0.000 0.247 65 V C 2.421 178.499 176.094 -0.027 0.000 1.051 65 V CA 1.914 64.180 62.300 -0.058 0.000 1.036 65 V CB -0.484 31.296 31.823 -0.073 0.000 0.654 65 V HN 0.254 nan 8.190 nan 0.000 0.451 66 S N -0.195 115.510 115.700 0.009 0.000 2.370 66 S HA -0.129 4.338 4.470 -0.004 0.000 0.226 66 S C 1.874 176.462 174.600 -0.020 0.000 1.033 66 S CA 1.705 59.909 58.200 0.007 0.000 1.011 66 S CB -0.326 62.885 63.200 0.017 0.000 0.852 66 S HN 0.497 nan 8.310 nan 0.000 0.457 67 I N 1.147 121.700 120.570 -0.030 0.000 2.202 67 I HA -0.164 4.004 4.170 -0.004 0.000 0.242 67 I C 2.041 178.080 176.117 -0.131 0.000 1.091 67 I CA 1.035 62.306 61.300 -0.047 0.000 1.368 67 I CB -0.347 37.654 38.000 0.002 0.000 1.058 67 I HN 0.228 nan 8.210 nan 0.000 0.410 68 L N 0.488 121.604 121.223 -0.179 0.000 2.079 68 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 68 L C 2.472 179.261 176.870 -0.136 0.000 1.081 68 L CA 1.496 56.189 54.840 -0.245 0.000 0.752 68 L CB -0.529 41.408 42.059 -0.203 0.000 0.896 68 L HN 0.189 nan 8.230 nan 0.000 0.433 69 K N -0.217 120.133 120.400 -0.083 0.000 2.211 69 K HA -0.161 4.157 4.320 -0.004 0.000 0.203 69 K C 1.910 178.496 176.600 -0.024 0.000 1.050 69 K CA 1.076 57.335 56.287 -0.047 0.000 0.945 69 K CB -0.002 32.481 32.500 -0.029 0.000 0.732 69 K HN 0.409 nan 8.250 nan 0.000 0.451 70 E N 0.535 120.721 120.200 -0.023 0.000 2.112 70 E HA -0.018 4.330 4.350 -0.004 0.000 0.190 70 E C 0.342 176.978 176.600 0.060 0.000 0.979 70 E CA 0.316 56.720 56.400 0.006 0.000 0.814 70 E CB 0.137 29.833 29.700 -0.007 0.000 0.762 70 E HN 0.217 nan 8.360 nan 0.000 0.460 71 I N 1.585 122.187 120.570 0.053 0.000 2.529 71 I HA 0.033 4.201 4.170 -0.004 0.000 0.284 71 I C -0.014 176.160 176.117 0.095 0.000 1.082 71 I CA 0.092 61.498 61.300 0.177 0.000 1.406 71 I CB 0.674 38.714 38.000 0.067 0.000 1.405 71 I HN -0.076 nan 8.210 nan 0.000 0.548 72 Q N 6.216 126.075 119.800 0.100 0.000 2.961 72 Q HA 0.350 4.688 4.340 -0.004 0.000 0.223 72 Q C -1.434 174.406 176.000 -0.267 0.000 0.859 72 Q CA -0.311 55.466 55.803 -0.043 0.000 0.771 72 Q CB 0.518 29.273 28.738 0.029 0.000 1.389 72 Q HN 0.650 nan 8.270 nan 0.000 0.460 73 H N 3.051 121.856 119.070 -0.441 0.000 3.038 73 H HA 0.323 4.877 4.556 -0.002 0.000 0.362 73 H C -2.350 172.833 175.328 -0.243 0.000 1.167 73 H CA -1.735 54.001 56.048 -0.520 0.000 1.197 73 H CB 2.321 31.460 29.762 -1.037 0.000 1.840 73 H HN 0.278 nan 8.280 nan 0.000 0.540 74 P HA -0.063 nan 4.420 nan 0.000 0.218 74 P C 0.135 177.424 177.300 -0.017 0.000 1.146 74 P CA 1.428 64.385 63.100 -0.238 0.000 0.813 74 P CB 0.252 31.768 31.700 -0.307 0.000 0.778 75 N N -1.474 117.364 118.700 0.230 0.000 2.276 75 N HA 0.147 4.884 4.740 -0.004 0.000 0.212 75 N C -0.765 174.859 175.510 0.190 0.000 1.127 75 N CA -0.147 53.037 53.050 0.224 0.000 0.834 75 N CB 0.436 39.076 38.487 0.256 0.000 1.014 75 N HN -0.056 nan 8.380 nan 0.000 0.491 76 V N 1.052 121.067 119.914 0.168 0.000 2.709 76 V HA 0.289 4.406 4.120 -0.004 0.000 0.308 76 V C -0.196 175.959 176.094 0.101 0.000 1.062 76 V CA -1.112 61.288 62.300 0.167 0.000 0.901 76 V CB 2.265 34.175 31.823 0.146 0.000 1.003 76 V HN 0.001 nan 8.190 nan 0.000 0.425 77 I N 4.267 124.922 120.570 0.141 0.000 2.752 77 I HA 0.255 4.422 4.170 -0.004 0.000 0.287 77 I C 0.858 176.981 176.117 0.010 0.000 1.188 77 I CA 1.060 62.413 61.300 0.089 0.000 1.427 77 I CB 1.219 39.304 38.000 0.141 0.000 1.365 77 I HN 0.940 nan 8.210 nan 0.000 0.585 78 T N 5.890 120.458 114.554 0.023 0.000 2.895 78 T HA 0.572 4.920 4.350 -0.004 0.000 0.283 78 T C -0.534 174.182 174.700 0.027 0.000 1.014 78 T CA -0.921 61.184 62.100 0.009 0.000 1.037 78 T CB 1.374 70.261 68.868 0.033 0.000 1.006 78 T HN 0.523 nan 8.240 nan 0.000 0.468 79 L N 2.265 123.487 121.223 -0.003 0.000 2.295 79 L HA 0.393 4.730 4.340 -0.004 0.000 0.285 79 L C 0.972 177.863 176.870 0.035 0.000 1.035 79 L CA -0.259 54.575 54.840 -0.010 0.000 0.806 79 L CB 0.816 42.831 42.059 -0.072 0.000 1.214 79 L HN 0.950 nan 8.230 nan 0.000 0.426 80 H N 3.555 122.565 119.070 -0.101 0.000 2.379 80 H HA 0.348 4.902 4.556 -0.003 0.000 0.308 80 H C -0.411 174.825 175.328 -0.154 0.000 1.047 80 H CA 0.340 56.305 56.048 -0.138 0.000 1.371 80 H CB 0.901 30.470 29.762 -0.323 0.000 1.449 80 H HN 0.685 nan 8.280 nan 0.000 0.564 81 E N 0.187 120.210 120.200 -0.295 0.000 2.445 81 E HA 0.404 4.752 4.350 -0.004 0.000 0.279 81 E C -1.593 174.853 176.600 -0.258 0.000 1.018 81 E CA -0.851 55.348 56.400 -0.336 0.000 0.816 81 E CB 3.466 32.979 29.700 -0.312 0.000 1.356 81 E HN -0.044 nan 8.360 nan 0.000 0.462 82 V N 1.788 121.506 119.914 -0.327 0.000 2.569 82 V HA 0.415 4.533 4.120 -0.004 0.000 0.301 82 V C -1.460 174.431 176.094 -0.339 0.000 1.044 82 V CA -0.775 61.303 62.300 -0.368 0.000 0.874 82 V CB 0.818 32.246 31.823 -0.658 0.000 1.002 82 V HN 0.564 nan 8.190 nan 0.000 0.424 83 Y N 2.314 122.483 120.300 -0.217 0.000 2.621 83 Y HA 0.805 5.352 4.550 -0.004 0.000 0.334 83 Y C 0.340 176.217 175.900 -0.039 0.000 1.074 83 Y CA -0.856 57.198 58.100 -0.076 0.000 1.149 83 Y CB 2.044 40.458 38.460 -0.076 0.000 1.302 83 Y HN 0.789 nan 8.280 nan 0.000 0.501 84 E N 0.299 120.637 120.200 0.231 0.000 2.388 84 E HA 0.526 4.873 4.350 -0.004 0.000 0.280 84 E C -1.996 174.703 176.600 0.165 0.000 1.019 84 E CA -1.081 55.428 56.400 0.182 0.000 0.806 84 E CB 2.116 31.968 29.700 0.254 0.000 1.246 84 E HN 0.639 nan 8.360 nan 0.000 0.443 85 N N 0.563 119.344 118.700 0.136 0.000 3.157 85 N HA 0.307 5.045 4.740 -0.004 0.000 0.291 85 N C 0.177 175.743 175.510 0.094 0.000 1.515 85 N CA -0.897 52.222 53.050 0.115 0.000 0.807 85 N CB 0.356 38.914 38.487 0.118 0.000 1.672 85 N HN 0.308 nan 8.380 nan 0.000 0.592 86 K N -0.568 119.878 120.400 0.077 0.000 2.113 86 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 86 K C 1.267 177.904 176.600 0.061 0.000 1.047 86 K CA 2.361 58.684 56.287 0.060 0.000 0.928 86 K CB -0.832 31.698 32.500 0.049 0.000 0.716 86 K HN 0.892 nan 8.250 nan 0.000 0.446 87 T N -2.599 111.999 114.554 0.074 0.000 3.015 87 T HA 0.108 4.456 4.350 -0.004 0.000 0.250 87 T C 0.412 175.167 174.700 0.092 0.000 1.057 87 T CA -0.185 61.960 62.100 0.075 0.000 1.066 87 T CB 0.566 69.478 68.868 0.073 0.000 0.959 87 T HN -0.082 nan 8.240 nan 0.000 0.488 88 D N 0.293 120.762 120.400 0.115 0.000 2.570 88 D HA 0.525 5.163 4.640 -0.004 0.000 0.244 88 D C -1.477 174.883 176.300 0.100 0.000 1.178 88 D CA -0.504 53.572 54.000 0.127 0.000 0.881 88 D CB 3.008 43.935 40.800 0.212 0.000 1.453 88 D HN -0.015 nan 8.370 nan 0.000 0.447 89 V N 1.489 121.439 119.914 0.059 0.000 2.459 89 V HA 0.401 4.518 4.120 -0.004 0.000 0.295 89 V C -0.328 175.703 176.094 -0.105 0.000 1.029 89 V CA -0.608 61.689 62.300 -0.005 0.000 0.874 89 V CB 1.422 33.227 31.823 -0.030 0.000 0.985 89 V HN 0.333 nan 8.190 nan 0.000 0.438 90 I N 6.183 126.642 120.570 -0.185 0.000 2.354 90 I HA 0.405 4.572 4.170 -0.004 0.000 0.286 90 I C -0.662 175.262 176.117 -0.322 0.000 1.007 90 I CA -0.284 60.789 61.300 -0.378 0.000 1.167 90 I CB 1.354 39.018 38.000 -0.561 0.000 1.320 90 I HN 0.285 nan 8.210 nan 0.000 0.458 91 L N 7.072 128.110 121.223 -0.309 0.000 2.265 91 L HA 0.385 4.723 4.340 -0.004 0.000 0.288 91 L C -0.130 176.597 176.870 -0.239 0.000 1.058 91 L CA -0.222 54.467 54.840 -0.252 0.000 0.809 91 L CB 0.433 42.380 42.059 -0.185 0.000 1.179 91 L HN 0.349 nan 8.230 nan 0.000 0.429 92 I N 5.451 125.887 120.570 -0.224 0.000 2.291 92 I HA 0.301 4.469 4.170 -0.004 0.000 0.292 92 I C 0.136 176.192 176.117 -0.100 0.000 1.064 92 I CA -0.085 61.071 61.300 -0.240 0.000 1.269 92 I CB 0.217 38.015 38.000 -0.336 0.000 1.418 92 I HN 0.465 nan 8.210 nan 0.000 0.485 93 L N 4.499 125.717 121.223 -0.008 0.000 2.332 93 L HA 0.450 4.788 4.340 -0.004 0.000 0.269 93 L C 0.767 177.770 176.870 0.221 0.000 1.016 93 L CA -0.928 53.961 54.840 0.081 0.000 0.809 93 L CB 1.333 43.425 42.059 0.054 0.000 1.280 93 L HN 0.510 nan 8.230 nan 0.000 0.447 94 E N 1.267 121.583 120.200 0.194 0.000 2.452 94 E HA 0.043 4.391 4.350 -0.004 0.000 0.261 94 E C -0.995 175.671 176.600 0.109 0.000 0.987 94 E CA -0.581 55.924 56.400 0.175 0.000 0.926 94 E CB 0.941 30.700 29.700 0.099 0.000 0.934 94 E HN 0.329 nan 8.360 nan 0.000 0.452 95 L N 5.795 127.046 121.223 0.047 0.000 2.281 95 L HA 0.241 4.579 4.340 -0.004 0.000 0.285 95 L C -1.254 175.626 176.870 0.017 0.000 1.074 95 L CA -0.272 54.584 54.840 0.028 0.000 0.817 95 L CB 1.241 43.289 42.059 -0.018 0.000 1.168 95 L HN 0.354 nan 8.230 nan 0.000 0.434 96 V N 6.031 125.968 119.914 0.038 0.000 2.349 96 V HA 0.563 4.681 4.120 -0.004 0.000 0.284 96 V C 0.686 176.804 176.094 0.041 0.000 1.014 96 V CA 0.031 62.353 62.300 0.036 0.000 0.826 96 V CB 0.920 32.773 31.823 0.050 0.000 1.009 96 V HN 0.919 nan 8.190 nan 0.000 0.431 97 A N 3.122 125.961 122.820 0.033 0.000 2.500 97 A HA 0.495 4.812 4.320 -0.004 0.000 0.267 97 A C 1.733 179.346 177.584 0.047 0.000 1.290 97 A CA 0.525 52.586 52.037 0.039 0.000 0.928 97 A CB 0.134 19.151 19.000 0.029 0.000 1.066 97 A HN 0.894 nan 8.150 nan 0.000 0.516 98 G N -0.520 108.310 108.800 0.051 0.000 2.985 98 G HA2 0.448 4.406 3.960 -0.004 0.000 0.209 98 G HA3 0.448 4.406 3.960 -0.004 0.000 0.209 98 G C 0.905 175.859 174.900 0.089 0.000 1.165 98 G CA 0.585 45.725 45.100 0.067 0.000 0.776 98 G HN 1.580 nan 8.290 nan 0.000 0.541 99 G N -0.297 108.552 108.800 0.081 0.000 2.756 99 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.678 99 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.678 99 G C -0.442 174.516 174.900 0.097 0.000 1.349 99 G CA -0.632 44.525 45.100 0.096 0.000 0.847 99 G HN 0.413 nan 8.290 nan 0.000 0.548 100 E N -0.558 119.711 120.200 0.115 0.000 2.383 100 E HA 0.312 4.660 4.350 -0.004 0.000 0.264 100 E C 1.471 178.143 176.600 0.119 0.000 1.050 100 E CA -0.454 56.016 56.400 0.117 0.000 0.896 100 E CB 1.167 30.968 29.700 0.168 0.000 0.982 100 E HN 0.573 nan 8.360 nan 0.000 0.424 101 L N 3.513 124.766 121.223 0.049 0.000 2.191 101 L HA -0.124 4.214 4.340 -0.004 0.000 0.212 101 L C 1.598 178.510 176.870 0.069 0.000 1.103 101 L CA 1.492 56.306 54.840 -0.043 0.000 0.769 101 L CB -0.481 41.463 42.059 -0.190 0.000 0.908 101 L HN 0.668 nan 8.230 nan 0.000 0.438 102 F N 0.564 120.506 119.950 -0.012 0.000 2.095 102 F HA -0.242 4.282 4.527 -0.004 0.000 0.298 102 F C 2.159 177.984 175.800 0.042 0.000 1.104 102 F CA 2.151 60.160 58.000 0.015 0.000 1.232 102 F CB -0.356 38.650 39.000 0.009 0.000 0.987 102 F HN 0.231 nan 8.300 nan 0.000 0.475 103 D N -0.350 120.100 120.400 0.084 0.000 2.144 103 D HA -0.201 4.436 4.640 -0.004 0.000 0.200 103 D C 2.165 178.451 176.300 -0.024 0.000 0.978 103 D CA 1.289 55.283 54.000 -0.009 0.000 0.833 103 D CB -0.725 40.142 40.800 0.111 0.000 0.961 103 D HN 0.377 nan 8.370 nan 0.000 0.470 104 F N 1.673 121.574 119.950 -0.083 0.000 2.134 104 F HA -0.120 4.405 4.527 -0.004 0.000 0.299 104 F C 2.176 177.910 175.800 -0.110 0.000 1.097 104 F CA 1.059 59.018 58.000 -0.068 0.000 1.264 104 F CB -0.172 38.800 39.000 -0.048 0.000 1.001 104 F HN -0.151 nan 8.300 nan 0.000 0.479 105 L N -0.264 120.973 121.223 0.024 0.000 2.141 105 L HA -0.123 4.215 4.340 -0.004 0.000 0.209 105 L C 2.690 179.437 176.870 -0.205 0.000 1.094 105 L CA 0.917 55.709 54.840 -0.080 0.000 0.763 105 L CB -1.123 40.892 42.059 -0.074 0.000 0.908 105 L HN 0.208 nan 8.230 nan 0.000 0.437 106 A N -0.235 122.409 122.820 -0.293 0.000 2.121 106 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 106 A C 2.110 179.568 177.584 -0.211 0.000 1.154 106 A CA 1.350 53.209 52.037 -0.296 0.000 0.679 106 A CB -0.239 18.532 19.000 -0.380 0.000 0.795 106 A HN 0.482 nan 8.150 nan 0.000 0.458 107 E N -0.726 119.335 120.200 -0.233 0.000 2.251 107 E HA 0.019 4.367 4.350 -0.004 0.000 0.194 107 E C 1.414 177.878 176.600 -0.227 0.000 0.964 107 E CA 0.450 56.718 56.400 -0.221 0.000 0.868 107 E CB 0.078 29.626 29.700 -0.253 0.000 0.828 107 E HN 0.496 nan 8.360 nan 0.000 0.481 108 K N 0.151 120.385 120.400 -0.278 0.000 2.393 108 K HA 0.047 4.365 4.320 -0.004 0.000 0.193 108 K C 1.226 177.750 176.600 -0.127 0.000 1.026 108 K CA 0.870 57.031 56.287 -0.210 0.000 1.064 108 K CB 0.629 32.981 32.500 -0.245 0.000 0.833 108 K HN 0.162 nan 8.250 nan 0.000 0.521 109 E N 0.549 120.672 120.200 -0.129 0.000 4.429 109 E HA -0.281 4.067 4.350 -0.004 0.000 0.185 109 E C 0.530 177.077 176.600 -0.088 0.000 1.272 109 E CA 1.857 58.196 56.400 -0.102 0.000 2.340 109 E CB -1.514 28.136 29.700 -0.082 0.000 1.837 109 E HN 0.329 nan 8.360 nan 0.000 0.389 110 S N -0.597 115.062 115.700 -0.068 0.000 2.556 110 S HA 0.732 5.200 4.470 -0.004 0.000 0.271 110 S C -0.987 173.610 174.600 -0.005 0.000 1.135 110 S CA -0.100 58.067 58.200 -0.055 0.000 0.858 110 S CB 1.193 64.338 63.200 -0.092 0.000 1.114 110 S HN 1.001 nan 8.310 nan 0.000 0.468 111 L N 2.728 123.971 121.223 0.033 0.000 2.330 111 L HA 0.579 4.917 4.340 -0.004 0.000 0.271 111 L C 0.809 177.720 176.870 0.069 0.000 1.013 111 L CA -1.036 53.860 54.840 0.092 0.000 0.816 111 L CB 1.963 44.133 42.059 0.185 0.000 1.287 111 L HN 0.853 nan 8.230 nan 0.000 0.435 112 T N -3.088 111.511 114.554 0.074 0.000 2.766 112 T HA 0.118 4.466 4.350 -0.004 0.000 0.295 112 T C 0.837 175.593 174.700 0.092 0.000 1.024 112 T CA -0.530 61.606 62.100 0.060 0.000 1.018 112 T CB 0.927 69.820 68.868 0.042 0.000 1.002 112 T HN 0.668 nan 8.240 nan 0.000 0.532 113 E N 0.247 120.515 120.200 0.114 0.000 2.153 113 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 113 E C 2.167 178.783 176.600 0.026 0.000 0.988 113 E CA 0.962 57.474 56.400 0.187 0.000 0.811 113 E CB 0.041 29.924 29.700 0.306 0.000 0.746 113 E HN 0.632 nan 8.360 nan 0.000 0.466 114 E N 1.133 121.327 120.200 -0.010 0.000 2.047 114 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 114 E C 1.972 178.523 176.600 -0.082 0.000 0.987 114 E CA 0.999 57.351 56.400 -0.081 0.000 0.799 114 E CB -0.116 29.549 29.700 -0.057 0.000 0.752 114 E HN 0.399 nan 8.360 nan 0.000 0.449 115 E N 0.874 121.068 120.200 -0.011 0.000 2.077 115 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 115 E C 2.066 178.726 176.600 0.100 0.000 0.989 115 E CA 1.002 57.414 56.400 0.019 0.000 0.800 115 E CB -0.120 29.657 29.700 0.128 0.000 0.746 115 E HN 0.187 nan 8.360 nan 0.000 0.452 116 A N 1.367 124.269 122.820 0.136 0.000 1.877 116 A HA -0.192 4.125 4.320 -0.004 0.000 0.216 116 A C 2.496 180.102 177.584 0.038 0.000 1.186 116 A CA 2.166 54.316 52.037 0.189 0.000 0.620 116 A CB -1.120 18.014 19.000 0.222 0.000 0.822 116 A HN 0.403 nan 8.150 nan 0.000 0.443 117 T N -2.655 111.780 114.554 -0.198 0.000 2.915 117 T HA -0.089 4.259 4.350 -0.004 0.000 0.269 117 T C 1.554 176.104 174.700 -0.249 0.000 1.071 117 T CA 1.324 63.175 62.100 -0.414 0.000 1.132 117 T CB -0.226 68.214 68.868 -0.714 0.000 0.878 117 T HN 0.379 nan 8.240 nan 0.000 0.479 118 E N 0.680 120.754 120.200 -0.209 0.000 2.077 118 E HA 0.013 4.361 4.350 -0.004 0.000 0.193 118 E C 1.737 178.198 176.600 -0.233 0.000 0.989 118 E CA 0.941 57.189 56.400 -0.253 0.000 0.800 118 E CB -0.414 29.081 29.700 -0.342 0.000 0.746 118 E HN 0.661 nan 8.360 nan 0.000 0.452 119 F N 0.298 120.182 119.950 -0.110 0.000 2.128 119 F HA -0.138 4.387 4.527 -0.003 0.000 0.295 119 F C 2.388 178.147 175.800 -0.067 0.000 1.100 119 F CA 0.316 58.261 58.000 -0.091 0.000 1.260 119 F CB -0.130 38.825 39.000 -0.076 0.000 1.009 119 F HN 0.028 nan 8.300 nan 0.000 0.476 120 L N 0.771 122.074 121.223 0.134 0.000 2.042 120 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 120 L C 2.169 179.049 176.870 0.016 0.000 1.076 120 L CA 1.952 56.831 54.840 0.065 0.000 0.749 120 L CB -1.000 41.059 42.059 -0.001 0.000 0.893 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 K N -0.784 119.583 120.400 -0.055 0.000 2.103 121 K HA -0.216 4.101 4.320 -0.004 0.000 0.207 121 K C 2.013 178.613 176.600 0.001 0.000 1.048 121 K CA 1.403 57.658 56.287 -0.053 0.000 0.930 121 K CB -0.038 32.400 32.500 -0.104 0.000 0.716 121 K HN 0.505 nan 8.250 nan 0.000 0.444 122 Q N 0.360 120.169 119.800 0.014 0.000 2.083 122 Q HA -0.063 4.274 4.340 -0.004 0.000 0.198 122 Q C 2.180 178.222 176.000 0.070 0.000 0.969 122 Q CA 1.062 56.893 55.803 0.047 0.000 0.838 122 Q CB -0.062 28.701 28.738 0.041 0.000 0.900 122 Q HN 0.323 nan 8.270 nan 0.000 0.436 123 I N 0.821 121.432 120.570 0.069 0.000 2.226 123 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 123 I C 2.178 178.320 176.117 0.042 0.000 1.100 123 I CA 1.130 62.461 61.300 0.051 0.000 1.374 123 I CB -0.272 37.761 38.000 0.055 0.000 1.057 123 I HN 0.202 nan 8.210 nan 0.000 0.413 124 L N 0.414 121.674 121.223 0.061 0.000 2.083 124 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 124 L C 2.292 179.206 176.870 0.073 0.000 1.083 124 L CA 1.197 56.078 54.840 0.068 0.000 0.752 124 L CB -0.801 41.311 42.059 0.088 0.000 0.899 124 L HN 0.335 nan 8.230 nan 0.000 0.433 125 N N 0.489 119.237 118.700 0.079 0.000 2.120 125 N HA -0.123 4.615 4.740 -0.004 0.000 0.188 125 N C 1.866 177.397 175.510 0.034 0.000 1.024 125 N CA 1.538 54.664 53.050 0.127 0.000 0.852 125 N CB -0.569 38.021 38.487 0.172 0.000 1.003 125 N HN 0.345 nan 8.380 nan 0.000 0.424 126 G N 0.617 109.407 108.800 -0.017 0.000 2.402 126 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.216 126 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.216 126 G C 1.669 176.532 174.900 -0.062 0.000 1.162 126 G CA 0.606 45.619 45.100 -0.145 0.000 0.777 126 G HN 0.195 nan 8.290 nan 0.000 0.539 127 V N -0.064 119.820 119.914 -0.050 0.000 2.515 127 V HA -0.159 3.959 4.120 -0.004 0.000 0.250 127 V C 2.264 178.249 176.094 -0.181 0.000 1.058 127 V CA 1.534 63.731 62.300 -0.171 0.000 1.064 127 V CB -0.635 31.033 31.823 -0.259 0.000 0.675 127 V HN 0.484 nan 8.190 nan 0.000 0.461 128 Y N 0.194 120.411 120.300 -0.139 0.000 2.181 128 Y HA -0.316 4.231 4.550 -0.004 0.000 0.288 128 Y C 2.426 178.323 175.900 -0.004 0.000 1.146 128 Y CA 1.848 59.917 58.100 -0.052 0.000 1.164 128 Y CB -0.638 37.826 38.460 0.006 0.000 0.982 128 Y HN 0.380 nan 8.280 nan 0.000 0.515 129 Y N 0.135 120.301 120.300 -0.222 0.000 2.145 129 Y HA -0.266 4.283 4.550 -0.003 0.000 0.286 129 Y C 2.150 177.947 175.900 -0.172 0.000 1.145 129 Y CA 2.158 60.092 58.100 -0.278 0.000 1.148 129 Y CB -0.618 37.596 38.460 -0.409 0.000 0.981 129 Y HN 0.148 nan 8.280 nan 0.000 0.507 130 L N -0.878 120.344 121.223 -0.002 0.000 1.989 130 L HA -0.289 4.049 4.340 -0.004 0.000 0.211 130 L C 2.466 179.360 176.870 0.039 0.000 1.071 130 L CA 1.663 56.529 54.840 0.042 0.000 0.749 130 L CB -0.908 41.274 42.059 0.207 0.000 0.890 130 L HN 0.273 nan 8.230 nan 0.000 0.431 131 H N -0.659 118.345 119.070 -0.110 0.000 2.421 131 H HA -0.094 4.460 4.556 -0.004 0.000 0.298 131 H C 2.579 177.793 175.328 -0.189 0.000 1.087 131 H CA 1.124 57.105 56.048 -0.113 0.000 1.330 131 H CB -0.344 29.390 29.762 -0.046 0.000 1.388 131 H HN 0.199 nan 8.280 nan 0.000 0.526 132 S N -0.127 115.450 115.700 -0.203 0.000 2.419 132 S HA -0.023 4.445 4.470 -0.004 0.000 0.233 132 S C 1.757 176.208 174.600 -0.249 0.000 1.016 132 S CA 0.621 58.637 58.200 -0.306 0.000 0.974 132 S CB -0.010 62.875 63.200 -0.525 0.000 0.786 132 S HN 0.310 nan 8.310 nan 0.000 0.492 133 L N 1.128 122.194 121.223 -0.262 0.000 2.700 133 L HA 0.224 4.562 4.340 -0.004 0.000 0.234 133 L C 0.152 176.949 176.870 -0.122 0.000 1.156 133 L CA -0.053 54.659 54.840 -0.214 0.000 0.946 133 L CB -0.078 41.811 42.059 -0.283 0.000 1.216 133 L HN 0.104 nan 8.230 nan 0.000 0.493 134 Q N 0.352 120.090 119.800 -0.103 0.000 2.475 134 Q HA -0.177 4.161 4.340 -0.004 0.000 0.280 134 Q C -0.301 175.664 176.000 -0.058 0.000 1.234 134 Q CA 1.049 56.802 55.803 -0.085 0.000 0.873 134 Q CB -1.832 26.861 28.738 -0.074 0.000 1.256 134 Q HN 0.508 nan 8.270 nan 0.000 0.475 135 I N 0.472 121.026 120.570 -0.027 0.000 2.330 135 I HA 0.492 4.660 4.170 -0.004 0.000 0.289 135 I C 0.539 176.658 176.117 0.004 0.000 1.001 135 I CA -0.494 60.817 61.300 0.019 0.000 1.193 135 I CB 1.631 39.684 38.000 0.089 0.000 1.345 135 I HN 0.145 nan 8.210 nan 0.000 0.461 136 A N 5.314 128.028 122.820 -0.176 0.000 2.290 136 A HA 0.272 4.590 4.320 -0.004 0.000 0.310 136 A C 0.716 178.071 177.584 -0.382 0.000 1.202 136 A CA -0.385 51.371 52.037 -0.468 0.000 0.837 136 A CB 0.384 18.660 19.000 -1.207 0.000 1.139 136 A HN 0.866 nan 8.150 nan 0.000 0.509 137 H N 2.255 121.159 119.070 -0.277 0.000 2.372 137 H HA -0.084 4.470 4.556 -0.004 0.000 0.301 137 H C 0.103 175.398 175.328 -0.055 0.000 1.065 137 H CA 2.057 57.987 56.048 -0.197 0.000 1.364 137 H CB -0.035 29.591 29.762 -0.227 0.000 1.406 137 H HN 0.805 nan 8.280 nan 0.000 0.521 138 F N -0.243 119.815 119.950 0.180 0.000 2.871 138 F HA -0.231 4.294 4.527 -0.003 0.000 0.326 138 F C 0.395 176.269 175.800 0.123 0.000 0.675 138 F CA 1.361 59.424 58.000 0.105 0.000 1.188 138 F CB -1.728 37.299 39.000 0.046 0.000 1.567 138 F HN 0.328 nan 8.300 nan 0.000 0.325 139 D N 0.419 121.094 120.400 0.458 0.000 2.914 139 D HA 0.310 4.947 4.640 -0.004 0.000 0.349 139 D C -0.177 176.235 176.300 0.187 0.000 1.540 139 D CA 0.002 54.175 54.000 0.288 0.000 0.778 139 D CB 0.045 40.946 40.800 0.168 0.000 1.213 139 D HN 0.111 nan 8.370 nan 0.000 0.451 140 L N 1.850 123.108 121.223 0.059 0.000 2.360 140 L HA 0.351 4.689 4.340 -0.004 0.000 0.276 140 L C 0.426 177.143 176.870 -0.256 0.000 1.121 140 L CA 0.350 55.065 54.840 -0.208 0.000 0.845 140 L CB 0.440 42.400 42.059 -0.165 0.000 1.143 140 L HN 0.092 nan 8.230 nan 0.000 0.452 141 K N 1.986 122.142 120.400 -0.406 0.000 2.685 141 K HA 0.352 4.670 4.320 -0.004 0.000 0.290 141 K C -2.833 173.517 176.600 -0.416 0.000 1.018 141 K CA -1.448 54.360 56.287 -0.798 0.000 0.860 141 K CB 1.003 32.672 32.500 -1.385 0.000 1.498 141 K HN -0.102 nan 8.250 nan 0.000 0.390 142 P HA -0.285 nan 4.420 nan 0.000 0.216 142 P C 1.006 178.293 177.300 -0.021 0.000 1.150 142 P CA 1.819 64.889 63.100 -0.049 0.000 0.843 142 P CB 0.139 31.932 31.700 0.156 0.000 0.787 143 E N -0.111 120.028 120.200 -0.102 0.000 2.204 143 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 143 E C 0.920 177.480 176.600 -0.067 0.000 0.989 143 E CA 1.133 57.476 56.400 -0.095 0.000 0.824 143 E CB -0.781 28.778 29.700 -0.235 0.000 0.756 143 E HN 0.329 nan 8.360 nan 0.000 0.477 144 N N 0.195 118.831 118.700 -0.105 0.000 2.295 144 N HA 0.147 4.885 4.740 -0.004 0.000 0.221 144 N C -0.900 174.570 175.510 -0.067 0.000 1.129 144 N CA -0.334 52.675 53.050 -0.068 0.000 0.836 144 N CB 0.597 39.038 38.487 -0.078 0.000 1.040 144 N HN 0.112 nan 8.380 nan 0.000 0.494 145 I N 1.755 122.293 120.570 -0.053 0.000 2.439 145 I HA 0.334 4.501 4.170 -0.004 0.000 0.285 145 I C -0.545 175.570 176.117 -0.004 0.000 1.021 145 I CA -0.220 61.058 61.300 -0.037 0.000 1.091 145 I CB 1.309 39.266 38.000 -0.070 0.000 1.242 145 I HN -0.029 nan 8.210 nan 0.000 0.439 146 M N 6.297 125.913 119.600 0.026 0.000 2.404 146 M HA 0.491 4.969 4.480 -0.004 0.000 0.338 146 M C -0.549 175.775 176.300 0.040 0.000 1.150 146 M CA -0.995 54.329 55.300 0.040 0.000 1.016 146 M CB 2.038 34.671 32.600 0.056 0.000 1.672 146 M HN 0.188 nan 8.290 nan 0.000 0.448 147 L N 2.357 123.604 121.223 0.040 0.000 2.325 147 L HA 0.370 4.708 4.340 -0.004 0.000 0.279 147 L C 1.316 178.208 176.870 0.037 0.000 1.054 147 L CA 0.128 54.991 54.840 0.038 0.000 0.804 147 L CB 0.746 42.820 42.059 0.026 0.000 1.200 147 L HN 0.695 nan 8.230 nan 0.000 0.436 148 L N 0.511 121.748 121.223 0.023 0.000 2.095 148 L HA 0.062 4.400 4.340 -0.004 0.000 0.204 148 L C 0.010 176.890 176.870 0.018 0.000 1.080 148 L CA 1.005 55.854 54.840 0.015 0.000 0.759 148 L CB 0.080 42.138 42.059 -0.000 0.000 0.914 148 L HN 0.662 nan 8.230 nan 0.000 0.439 149 D N -1.116 119.295 120.400 0.019 0.000 2.763 149 D HA 0.105 4.743 4.640 -0.004 0.000 0.235 149 D C 0.433 176.764 176.300 0.052 0.000 1.334 149 D CA -0.467 53.552 54.000 0.031 0.000 0.950 149 D CB 1.232 42.041 40.800 0.014 0.000 1.433 149 D HN 0.063 nan 8.370 nan 0.000 0.580 150 R N 2.390 122.950 120.500 0.101 0.000 2.310 150 R HA 0.168 4.505 4.340 -0.004 0.000 0.202 150 R C -0.247 176.182 176.300 0.215 0.000 0.933 150 R CA 0.012 56.232 56.100 0.200 0.000 1.054 150 R CB 0.024 30.500 30.300 0.294 0.000 0.985 150 R HN 0.073 nan 8.270 nan 0.000 0.489 151 N N 1.751 120.522 118.700 0.119 0.000 2.327 151 N HA 0.070 4.808 4.740 -0.004 0.000 0.231 151 N C -0.322 175.227 175.510 0.066 0.000 1.130 151 N CA 0.145 53.250 53.050 0.091 0.000 0.845 151 N CB 1.354 39.875 38.487 0.057 0.000 1.073 151 N HN 0.167 nan 8.380 nan 0.000 0.496 152 V N -2.252 117.700 119.914 0.065 0.000 2.823 152 V HA 0.496 4.614 4.120 -0.004 0.000 0.312 152 V C -1.607 174.504 176.094 0.028 0.000 1.072 152 V CA -1.736 60.579 62.300 0.024 0.000 0.937 152 V CB 2.217 34.032 31.823 -0.013 0.000 1.013 152 V HN -0.199 nan 8.190 nan 0.000 0.430 153 P HA -0.107 nan 4.420 nan 0.000 0.218 153 P C 0.251 177.513 177.300 -0.064 0.000 1.146 153 P CA 1.295 64.395 63.100 -0.000 0.000 0.813 153 P CB 0.206 31.897 31.700 -0.015 0.000 0.778 154 K N -0.083 120.242 120.400 -0.125 0.000 2.842 154 K HA 0.357 4.674 4.320 -0.004 0.000 0.176 154 K C -2.779 173.647 176.600 -0.290 0.000 1.080 154 K CA -1.897 54.238 56.287 -0.253 0.000 0.954 154 K CB 1.259 33.634 32.500 -0.209 0.000 1.203 154 K HN 0.004 nan 8.250 nan 0.000 0.611 155 P HA -0.030 nan 4.420 nan 0.000 0.262 155 P C -0.530 176.631 177.300 -0.231 0.000 1.182 155 P CA 0.003 62.958 63.100 -0.240 0.000 0.761 155 P CB 0.548 32.113 31.700 -0.224 0.000 0.795 156 R N 3.070 123.504 120.500 -0.109 0.000 2.459 156 R HA 0.604 4.941 4.340 -0.004 0.000 0.281 156 R C 0.397 176.699 176.300 0.003 0.000 1.050 156 R CA -0.842 55.218 56.100 -0.067 0.000 1.055 156 R CB -0.142 30.126 30.300 -0.054 0.000 1.045 156 R HN 0.489 nan 8.270 nan 0.000 0.495 157 I N -2.645 117.947 120.570 0.037 0.000 3.145 157 I HA 0.640 4.807 4.170 -0.004 0.000 0.313 157 I C -0.746 175.409 176.117 0.062 0.000 1.122 157 I CA -0.819 60.522 61.300 0.067 0.000 0.987 157 I CB 2.101 40.170 38.000 0.115 0.000 1.236 157 I HN 0.292 nan 8.210 nan 0.000 0.453 158 K N 2.708 123.148 120.400 0.067 0.000 2.501 158 K HA 0.613 4.931 4.320 -0.004 0.000 0.252 158 K C -1.441 175.215 176.600 0.093 0.000 0.934 158 K CA -0.580 55.759 56.287 0.086 0.000 0.797 158 K CB 2.490 35.040 32.500 0.083 0.000 1.270 158 K HN 0.564 nan 8.250 nan 0.000 0.431 159 I N 4.928 125.572 120.570 0.122 0.000 2.474 159 I HA 0.245 4.413 4.170 -0.004 0.000 0.287 159 I C 0.453 176.722 176.117 0.253 0.000 1.048 159 I CA -0.270 61.091 61.300 0.101 0.000 1.383 159 I CB 0.347 38.389 38.000 0.069 0.000 1.412 159 I HN 0.537 nan 8.210 nan 0.000 0.531 160 I N 1.538 122.219 120.570 0.184 0.000 3.445 160 I HA 0.609 4.777 4.170 -0.004 0.000 0.303 160 I C -0.611 175.655 176.117 0.247 0.000 1.129 160 I CA -0.846 60.629 61.300 0.291 0.000 0.989 160 I CB 1.671 39.777 38.000 0.177 0.000 1.314 160 I HN 0.472 nan 8.210 nan 0.000 0.488 161 D N 0.938 121.499 120.400 0.269 0.000 3.357 161 D HA -0.216 4.422 4.640 -0.004 0.000 0.238 161 D C -0.730 175.548 176.300 -0.037 0.000 1.126 161 D CA 0.644 54.736 54.000 0.154 0.000 0.984 161 D CB -0.715 40.139 40.800 0.089 0.000 0.925 161 D HN 0.546 nan 8.370 nan 0.000 0.414 162 F N 0.325 120.255 119.950 -0.034 0.000 2.701 162 F HA 0.346 4.871 4.527 -0.004 0.000 0.295 162 F C 2.231 177.965 175.800 -0.109 0.000 1.165 162 F CA 0.237 58.142 58.000 -0.159 0.000 1.399 162 F CB 0.417 39.375 39.000 -0.070 0.000 0.996 162 F HN 0.345 nan 8.300 nan 0.000 0.513 163 G N -0.223 108.592 108.800 0.024 0.000 2.470 163 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.220 163 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.220 163 G C 1.406 176.342 174.900 0.060 0.000 1.121 163 G CA 0.579 45.711 45.100 0.054 0.000 0.766 163 G HN 0.434 nan 8.290 nan 0.000 0.553 164 L N 0.118 121.363 121.223 0.035 0.000 2.766 164 L HA 0.395 4.733 4.340 -0.004 0.000 0.242 164 L C 1.457 178.523 176.870 0.326 0.000 1.136 164 L CA -0.464 54.484 54.840 0.180 0.000 0.933 164 L CB 0.325 42.493 42.059 0.181 0.000 1.241 164 L HN 0.169 nan 8.230 nan 0.000 0.522 165 A N 0.032 122.906 122.820 0.091 0.000 2.498 165 A HA 0.262 4.580 4.320 -0.004 0.000 0.239 165 A C -0.409 177.265 177.584 0.150 0.000 1.068 165 A CA 0.586 52.692 52.037 0.114 0.000 0.766 165 A CB -0.040 19.035 19.000 0.124 0.000 1.003 165 A HN 0.316 nan 8.150 nan 0.000 0.497 166 H N 1.130 120.272 119.070 0.121 0.000 2.961 166 H HA 0.273 4.827 4.556 -0.004 0.000 0.371 166 H C -0.732 174.641 175.328 0.074 0.000 1.190 166 H CA -1.007 55.132 56.048 0.152 0.000 1.138 166 H CB 1.690 31.634 29.762 0.303 0.000 1.816 166 H HN 0.534 nan 8.280 nan 0.000 0.551 167 K N 2.541 123.054 120.400 0.188 0.000 2.258 167 K HA 0.201 4.519 4.320 -0.004 0.000 0.284 167 K C -0.133 176.560 176.600 0.155 0.000 1.051 167 K CA -0.544 55.813 56.287 0.117 0.000 0.923 167 K CB 0.642 33.194 32.500 0.088 0.000 1.046 167 K HN 0.407 nan 8.250 nan 0.000 0.474 168 I N 4.394 125.017 120.570 0.087 0.000 2.318 168 I HA 0.067 4.235 4.170 -0.004 0.000 0.285 168 I C 0.547 176.698 176.117 0.056 0.000 1.127 168 I CA -0.199 61.161 61.300 0.100 0.000 1.243 168 I CB 0.180 38.200 38.000 0.033 0.000 1.498 168 I HN 0.381 nan 8.210 nan 0.000 0.535 169 D N 2.808 123.260 120.400 0.087 0.000 2.348 169 D HA 0.018 4.656 4.640 -0.004 0.000 0.211 169 D C 0.818 176.936 176.300 -0.303 0.000 0.998 169 D CA 1.057 54.992 54.000 -0.109 0.000 0.873 169 D CB 0.371 41.073 40.800 -0.163 0.000 0.925 169 D HN 0.320 nan 8.370 nan 0.000 0.524 170 F N -0.341 119.621 119.950 0.021 0.000 2.855 170 F HA 0.338 4.863 4.527 -0.004 0.000 0.317 170 F C 1.752 177.558 175.800 0.009 0.000 1.169 170 F CA -0.356 57.654 58.000 0.016 0.000 1.299 170 F CB 0.887 39.902 39.000 0.024 0.000 0.962 170 F HN -0.055 nan 8.300 nan 0.000 0.506 171 G N 1.385 110.246 108.800 0.101 0.000 2.435 171 G HA2 -0.389 3.568 3.960 -0.004 0.000 0.245 171 G HA3 -0.389 3.568 3.960 -0.004 0.000 0.245 171 G C 0.148 175.093 174.900 0.075 0.000 1.073 171 G CA 0.707 45.844 45.100 0.062 0.000 0.638 171 G HN 0.678 nan 8.290 nan 0.000 0.521 172 N N -1.318 117.454 118.700 0.120 0.000 2.961 172 N HA 0.572 5.309 4.740 -0.004 0.000 0.245 172 N C -1.663 173.932 175.510 0.141 0.000 1.404 172 N CA -0.857 52.261 53.050 0.112 0.000 0.880 172 N CB 1.280 39.800 38.487 0.056 0.000 1.461 172 N HN 0.045 nan 8.380 nan 0.000 0.510 173 E N 0.048 120.330 120.200 0.137 0.000 2.222 173 E HA 0.408 4.756 4.350 -0.004 0.000 0.267 173 E C -1.599 175.079 176.600 0.130 0.000 0.884 173 E CA -0.449 56.015 56.400 0.107 0.000 0.764 173 E CB 1.930 31.657 29.700 0.045 0.000 1.169 173 E HN 0.602 nan 8.360 nan 0.000 0.413 174 F N 3.998 123.907 119.950 -0.067 0.000 2.686 174 F HA 0.275 4.799 4.527 -0.004 0.000 0.365 174 F C -0.074 175.692 175.800 -0.057 0.000 1.196 174 F CA -0.762 57.199 58.000 -0.065 0.000 1.198 174 F CB 0.195 39.170 39.000 -0.041 0.000 1.454 174 F HN 0.360 nan 8.300 nan 0.000 0.539 175 K N 1.650 121.935 120.400 -0.192 0.000 2.972 175 K HA 0.269 4.587 4.320 -0.004 0.000 0.187 175 K C -0.106 176.401 176.600 -0.155 0.000 1.122 175 K CA -0.427 55.732 56.287 -0.213 0.000 1.080 175 K CB -0.181 32.254 32.500 -0.109 0.000 0.720 175 K HN 0.221 nan 8.250 nan 0.000 0.429 176 N N 1.285 119.905 118.700 -0.133 0.000 2.725 176 N HA -0.182 4.556 4.740 -0.004 0.000 0.249 176 N C -0.343 175.191 175.510 0.041 0.000 1.103 176 N CA 0.799 53.891 53.050 0.070 0.000 0.707 176 N CB -1.422 37.139 38.487 0.124 0.000 1.043 176 N HN 0.526 nan 8.380 nan 0.000 0.553 177 I N 0.477 120.958 120.570 -0.148 0.000 2.683 177 I HA 0.022 4.190 4.170 -0.004 0.000 0.286 177 I C 0.291 176.302 176.117 -0.177 0.000 1.175 177 I CA 0.699 61.871 61.300 -0.213 0.000 1.429 177 I CB 0.097 37.761 38.000 -0.559 0.000 1.371 177 I HN -0.030 nan 8.210 nan 0.000 0.569 178 F N 4.860 124.706 119.950 -0.173 0.000 2.588 178 F HA 0.581 5.106 4.527 -0.004 0.000 0.318 178 F C 0.322 176.065 175.800 -0.095 0.000 1.155 178 F CA -0.584 57.309 58.000 -0.178 0.000 0.967 178 F CB 1.487 40.380 39.000 -0.179 0.000 1.236 178 F HN 0.432 nan 8.300 nan 0.000 0.455 179 G N 1.724 110.650 108.800 0.211 0.000 2.849 179 G HA2 0.376 4.334 3.960 -0.004 0.000 0.174 179 G HA3 0.376 4.334 3.960 -0.004 0.000 0.174 179 G C -0.769 174.290 174.900 0.265 0.000 1.370 179 G CA -0.483 44.737 45.100 0.200 0.000 1.040 179 G HN 0.455 nan 8.290 nan 0.000 0.582 180 T N 2.537 117.217 114.554 0.210 0.000 2.761 180 T HA 0.299 4.647 4.350 -0.004 0.000 0.296 180 T C -1.443 173.410 174.700 0.254 0.000 0.934 180 T CA -0.691 61.542 62.100 0.221 0.000 1.091 180 T CB 1.785 70.803 68.868 0.250 0.000 0.896 180 T HN 0.096 nan 8.240 nan 0.000 0.515 181 P HA -0.229 nan 4.420 nan 0.000 0.219 181 P C 1.418 178.771 177.300 0.088 0.000 1.158 181 P CA 1.092 64.280 63.100 0.146 0.000 0.895 181 P CB 0.220 31.963 31.700 0.071 0.000 0.792 182 E N -1.894 118.343 120.200 0.062 0.000 2.209 182 E HA -0.178 4.169 4.350 -0.004 0.000 0.196 182 E C 0.885 177.300 176.600 -0.310 0.000 0.993 182 E CA 0.955 57.267 56.400 -0.146 0.000 0.819 182 E CB -0.275 29.229 29.700 -0.327 0.000 0.745 182 E HN 0.270 nan 8.360 nan 0.000 0.477 183 F N -0.269 119.771 119.950 0.151 0.000 2.682 183 F HA 0.131 4.656 4.527 -0.003 0.000 0.308 183 F C 0.454 176.366 175.800 0.187 0.000 1.093 183 F CA -0.529 57.585 58.000 0.191 0.000 1.244 183 F CB 0.732 39.815 39.000 0.139 0.000 1.052 183 F HN -0.160 nan 8.300 nan 0.000 0.573 184 V N -0.269 119.742 119.914 0.162 0.000 2.775 184 V HA 0.758 4.876 4.120 -0.004 0.000 0.299 184 V C 0.455 176.288 176.094 -0.435 0.000 1.062 184 V CA -1.422 60.813 62.300 -0.107 0.000 1.063 184 V CB 0.566 32.193 31.823 -0.327 0.000 0.994 184 V HN 0.100 nan 8.190 nan 0.000 0.483 185 A N 4.287 126.697 122.820 -0.683 0.000 2.313 185 A HA 0.607 4.925 4.320 -0.004 0.000 0.261 185 A C -1.171 175.760 177.584 -1.088 0.000 1.090 185 A CA -1.248 49.955 52.037 -1.389 0.000 0.807 185 A CB -0.056 18.477 19.000 -0.779 0.000 1.055 185 A HN 0.776 nan 8.150 nan 0.000 0.492 186 P HA -0.203 nan 4.420 nan 0.000 0.216 186 P C 1.260 178.258 177.300 -0.504 0.000 1.150 186 P CA 1.687 64.348 63.100 -0.732 0.000 0.837 186 P CB 0.085 31.406 31.700 -0.631 0.000 0.786 187 E N -0.136 119.793 120.200 -0.452 0.000 2.204 187 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 187 E C 1.949 178.314 176.600 -0.392 0.000 0.990 187 E CA 1.154 57.363 56.400 -0.317 0.000 0.821 187 E CB -1.145 28.420 29.700 -0.225 0.000 0.750 187 E HN 0.302 nan 8.360 nan 0.000 0.477 188 I N 1.177 121.409 120.570 -0.564 0.000 2.233 188 I HA -0.197 3.971 4.170 -0.004 0.000 0.243 188 I C 2.533 178.032 176.117 -1.029 0.000 1.093 188 I CA 0.633 61.443 61.300 -0.817 0.000 1.380 188 I CB -0.134 37.291 38.000 -0.958 0.000 1.067 188 I HN -0.059 nan 8.210 nan 0.000 0.413 189 V N 1.219 120.655 119.914 -0.796 0.000 2.392 189 V HA -0.279 3.838 4.120 -0.004 0.000 0.249 189 V C 1.372 177.259 176.094 -0.344 0.000 1.059 189 V CA 2.078 64.083 62.300 -0.493 0.000 1.051 189 V CB -0.952 30.682 31.823 -0.316 0.000 0.658 189 V HN 0.475 nan 8.190 nan 0.000 0.455 190 N N -1.477 117.055 118.700 -0.280 0.000 2.322 190 N HA 0.122 4.860 4.740 -0.004 0.000 0.194 190 N C -0.274 175.304 175.510 0.115 0.000 1.126 190 N CA -0.107 52.917 53.050 -0.043 0.000 0.845 190 N CB -0.037 38.417 38.487 -0.055 0.000 0.976 190 N HN 0.496 nan 8.380 nan 0.000 0.475 191 Y N -0.265 120.014 120.300 -0.035 0.000 3.305 191 Y HA -0.296 4.252 4.550 -0.004 0.000 0.212 191 Y C -0.093 175.891 175.900 0.140 0.000 1.248 191 Y CA 0.257 58.367 58.100 0.017 0.000 1.359 191 Y CB -2.461 36.026 38.460 0.045 0.000 1.407 191 Y HN 0.242 nan 8.280 nan 0.000 0.572 192 E N -0.023 120.262 120.200 0.143 0.000 2.254 192 E HA 0.443 4.791 4.350 -0.004 0.000 0.258 192 E C -2.344 174.341 176.600 0.141 0.000 1.033 192 E CA -2.430 54.059 56.400 0.149 0.000 0.893 192 E CB 0.717 30.410 29.700 -0.013 0.000 1.204 192 E HN -0.120 nan 8.360 nan 0.000 0.425 193 P HA -0.021 nan 4.420 nan 0.000 0.265 193 P C -1.013 176.286 177.300 -0.002 0.000 1.193 193 P CA 0.688 63.790 63.100 0.002 0.000 0.765 193 P CB 0.355 31.948 31.700 -0.178 0.000 0.823 194 L N 2.415 123.650 121.223 0.020 0.000 2.334 194 L HA 0.826 5.163 4.340 -0.004 0.000 0.276 194 L C 0.930 177.908 176.870 0.180 0.000 1.014 194 L CA -0.374 54.483 54.840 0.029 0.000 0.815 194 L CB 2.094 44.045 42.059 -0.179 0.000 1.268 194 L HN 0.467 nan 8.230 nan 0.000 0.428 195 G N 0.802 109.722 108.800 0.200 0.000 3.086 195 G HA2 0.464 4.422 3.960 -0.004 0.000 0.282 195 G HA3 0.464 4.422 3.960 -0.004 0.000 0.282 195 G C 0.401 175.329 174.900 0.046 0.000 1.343 195 G CA -0.756 44.422 45.100 0.129 0.000 0.895 195 G HN 0.503 nan 8.290 nan 0.000 0.557 196 L N -0.167 120.970 121.223 -0.143 0.000 2.265 196 L HA -0.060 4.278 4.340 -0.004 0.000 0.215 196 L C 2.595 179.401 176.870 -0.107 0.000 1.117 196 L CA 1.131 55.746 54.840 -0.376 0.000 0.782 196 L CB -0.332 41.305 42.059 -0.704 0.000 0.914 196 L HN 0.482 nan 8.230 nan 0.000 0.441 197 E N 0.783 120.985 120.200 0.003 0.000 2.160 197 E HA -0.205 4.143 4.350 -0.004 0.000 0.195 197 E C 2.321 179.010 176.600 0.148 0.000 0.991 197 E CA 1.275 57.726 56.400 0.085 0.000 0.810 197 E CB -0.375 29.364 29.700 0.065 0.000 0.742 197 E HN 0.478 nan 8.360 nan 0.000 0.466 198 A N 1.262 124.176 122.820 0.157 0.000 1.933 198 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 198 A C 1.628 179.367 177.584 0.258 0.000 1.175 198 A CA 1.805 53.956 52.037 0.191 0.000 0.628 198 A CB -0.437 18.726 19.000 0.272 0.000 0.814 198 A HN 0.101 nan 8.150 nan 0.000 0.444 199 D N -0.570 119.974 120.400 0.241 0.000 2.144 199 D HA -0.115 4.523 4.640 -0.004 0.000 0.200 199 D C 1.928 178.370 176.300 0.236 0.000 0.978 199 D CA 1.067 55.213 54.000 0.244 0.000 0.833 199 D CB -0.246 40.727 40.800 0.289 0.000 0.961 199 D HN 0.279 nan 8.370 nan 0.000 0.470 200 M N -0.557 119.191 119.600 0.247 0.000 2.175 200 M HA -0.116 4.362 4.480 -0.004 0.000 0.264 200 M C 2.100 178.505 176.300 0.176 0.000 1.063 200 M CA 0.689 56.097 55.300 0.180 0.000 1.119 200 M CB -1.171 31.522 32.600 0.155 0.000 1.377 200 M HN 0.314 nan 8.290 nan 0.000 0.415 201 W N 1.445 122.773 121.300 0.047 0.000 2.355 201 W HA -0.145 4.512 4.660 -0.004 0.000 0.309 201 W C 1.961 178.522 176.519 0.069 0.000 1.206 201 W CA 1.769 59.130 57.345 0.027 0.000 1.284 201 W CB -0.595 28.862 29.460 -0.005 0.000 1.145 201 W HN 0.210 nan 8.180 nan 0.000 0.502 202 S N 1.407 117.357 115.700 0.416 0.000 2.383 202 S HA -0.209 4.259 4.470 -0.004 0.000 0.229 202 S C 1.857 176.590 174.600 0.222 0.000 1.030 202 S CA 1.750 60.166 58.200 0.361 0.000 1.002 202 S CB -0.545 62.846 63.200 0.319 0.000 0.829 202 S HN 0.279 nan 8.310 nan 0.000 0.467 203 I N 1.445 122.108 120.570 0.155 0.000 2.286 203 I HA -0.140 4.028 4.170 -0.004 0.000 0.248 203 I C 2.647 178.845 176.117 0.135 0.000 1.115 203 I CA 1.080 62.466 61.300 0.143 0.000 1.392 203 I CB -0.755 37.325 38.000 0.133 0.000 1.065 203 I HN 0.372 nan 8.210 nan 0.000 0.418 204 G N 0.405 109.207 108.800 0.003 0.000 2.418 204 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.217 204 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.217 204 G C 1.700 176.561 174.900 -0.065 0.000 1.158 204 G CA 0.796 45.843 45.100 -0.087 0.000 0.771 204 G HN 0.238 nan 8.290 nan 0.000 0.545 205 V N 1.154 121.005 119.914 -0.106 0.000 2.295 205 V HA -0.145 3.973 4.120 -0.004 0.000 0.246 205 V C 2.783 178.978 176.094 0.168 0.000 1.049 205 V CA 1.512 63.781 62.300 -0.052 0.000 1.024 205 V CB -0.397 31.428 31.823 0.003 0.000 0.648 205 V HN 0.386 nan 8.190 nan 0.000 0.447 206 I N 0.077 120.813 120.570 0.276 0.000 2.208 206 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 206 I C 2.544 178.813 176.117 0.253 0.000 1.097 206 I CA 1.930 63.408 61.300 0.296 0.000 1.363 206 I CB -0.666 37.464 38.000 0.217 0.000 1.051 206 I HN 0.328 nan 8.210 nan 0.000 0.413 207 T N -0.175 114.539 114.554 0.268 0.000 2.746 207 T HA -0.256 4.092 4.350 -0.004 0.000 0.267 207 T C 1.780 176.668 174.700 0.313 0.000 1.039 207 T CA 1.504 63.791 62.100 0.312 0.000 1.142 207 T CB -0.489 68.629 68.868 0.417 0.000 0.866 207 T HN 0.332 nan 8.240 nan 0.000 0.444 208 Y N 1.603 122.004 120.300 0.169 0.000 2.128 208 Y HA -0.127 4.421 4.550 -0.004 0.000 0.284 208 Y C 2.025 178.034 175.900 0.181 0.000 1.154 208 Y CA 0.939 59.175 58.100 0.227 0.000 1.149 208 Y CB -0.505 37.981 38.460 0.043 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 I N -0.520 120.274 120.570 0.375 0.000 2.226 209 I HA -0.337 3.831 4.170 -0.004 0.000 0.245 209 I C 2.340 178.522 176.117 0.108 0.000 1.100 209 I CA 1.220 62.656 61.300 0.226 0.000 1.374 209 I CB -0.471 37.665 38.000 0.228 0.000 1.057 209 I HN 0.243 nan 8.210 nan 0.000 0.413 210 L N 0.184 121.486 121.223 0.133 0.000 2.042 210 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 210 L C 2.434 179.337 176.870 0.055 0.000 1.076 210 L CA 1.490 56.388 54.840 0.096 0.000 0.749 210 L CB -0.500 41.644 42.059 0.142 0.000 0.893 210 L HN 0.306 nan 8.230 nan 0.000 0.432 211 L N -1.101 120.146 121.223 0.040 0.000 2.341 211 L HA -0.064 4.274 4.340 -0.004 0.000 0.214 211 L C 2.384 179.065 176.870 -0.316 0.000 1.115 211 L CA 1.101 55.899 54.840 -0.070 0.000 0.820 211 L CB -0.187 41.871 42.059 -0.002 0.000 0.944 211 L HN 0.366 nan 8.230 nan 0.000 0.452 212 S N -2.242 113.229 115.700 -0.381 0.000 2.593 212 S HA 0.240 4.708 4.470 -0.004 0.000 0.235 212 S C 1.497 175.876 174.600 -0.369 0.000 1.059 212 S CA 0.447 58.315 58.200 -0.553 0.000 0.953 212 S CB 1.058 63.737 63.200 -0.868 0.000 0.897 212 S HN 0.358 nan 8.310 nan 0.000 0.507 213 G N 1.193 109.866 108.800 -0.210 0.000 2.159 213 G HA2 0.011 3.969 3.960 -0.004 0.000 0.256 213 G HA3 0.011 3.969 3.960 -0.004 0.000 0.256 213 G C 0.161 174.956 174.900 -0.175 0.000 0.977 213 G CA 0.115 45.122 45.100 -0.156 0.000 0.652 213 G HN 1.427 nan 8.290 nan 0.000 0.531 214 A N -0.738 121.958 122.820 -0.207 0.000 2.380 214 A HA 0.886 5.203 4.320 -0.004 0.000 0.315 214 A C 0.142 177.781 177.584 0.090 0.000 1.101 214 A CA 0.530 52.470 52.037 -0.161 0.000 0.771 214 A CB 1.743 20.420 19.000 -0.539 0.000 1.287 214 A HN 1.362 nan 8.150 nan 0.000 0.436 215 S N 1.622 117.329 115.700 0.011 0.000 2.457 215 S HA 0.487 4.955 4.470 -0.004 0.000 0.289 215 S C -1.155 173.263 174.600 -0.303 0.000 1.163 215 S CA -1.590 56.547 58.200 -0.105 0.000 1.078 215 S CB 0.808 63.944 63.200 -0.107 0.000 0.987 215 S HN 0.545 nan 8.310 nan 0.000 0.482 216 P HA -0.061 nan 4.420 nan 0.000 0.216 216 P C 0.446 177.181 177.300 -0.942 0.000 1.150 216 P CA 1.423 63.735 63.100 -1.313 0.000 0.837 216 P CB -0.003 30.415 31.700 -2.137 0.000 0.786 217 F N -1.824 117.973 119.950 -0.254 0.000 2.682 217 F HA 0.273 4.797 4.527 -0.004 0.000 0.308 217 F C 1.059 176.814 175.800 -0.074 0.000 1.093 217 F CA -0.896 57.037 58.000 -0.112 0.000 1.244 217 F CB -0.572 38.388 39.000 -0.067 0.000 1.052 217 F HN -0.221 nan 8.300 nan 0.000 0.573 218 L N 1.699 122.937 121.223 0.025 0.000 2.584 218 L HA 0.387 4.725 4.340 -0.004 0.000 0.272 218 L C 0.618 177.516 176.870 0.048 0.000 1.195 218 L CA 0.236 55.093 54.840 0.028 0.000 0.920 218 L CB -0.288 41.771 42.059 -0.001 0.000 1.173 218 L HN 0.185 nan 8.230 nan 0.000 0.489 219 G N 3.032 111.864 108.800 0.054 0.000 2.753 219 G HA2 0.250 4.208 3.960 -0.004 0.000 0.285 219 G HA3 0.250 4.208 3.960 -0.004 0.000 0.285 219 G C 0.075 175.001 174.900 0.043 0.000 1.344 219 G CA -0.246 44.885 45.100 0.051 0.000 1.050 219 G HN 0.626 nan 8.290 nan 0.000 0.532 220 D N -0.590 119.834 120.400 0.040 0.000 2.347 220 D HA 0.080 4.718 4.640 -0.004 0.000 0.213 220 D C 1.257 177.577 176.300 0.033 0.000 0.985 220 D CA 1.151 55.173 54.000 0.036 0.000 0.879 220 D CB 0.389 41.209 40.800 0.034 0.000 0.919 220 D HN 0.460 nan 8.370 nan 0.000 0.526 221 T N -3.476 111.097 114.554 0.032 0.000 2.883 221 T HA 0.353 4.701 4.350 -0.004 0.000 0.296 221 T C 0.874 175.589 174.700 0.024 0.000 1.117 221 T CA -0.829 61.288 62.100 0.028 0.000 1.006 221 T CB 2.675 71.559 68.868 0.028 0.000 1.191 221 T HN -0.333 nan 8.240 nan 0.000 0.508 222 K N 0.371 120.781 120.400 0.015 0.000 2.057 222 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 222 K C 2.619 179.217 176.600 -0.004 0.000 1.049 222 K CA 1.769 58.055 56.287 -0.002 0.000 0.931 222 K CB -0.127 32.354 32.500 -0.032 0.000 0.714 222 K HN 0.729 nan 8.250 nan 0.000 0.440 223 Q N 1.255 121.059 119.800 0.007 0.000 2.124 223 Q HA -0.215 4.123 4.340 -0.004 0.000 0.202 223 Q C 1.543 177.555 176.000 0.021 0.000 0.977 223 Q CA 1.589 57.401 55.803 0.015 0.000 0.850 223 Q CB -0.345 28.413 28.738 0.033 0.000 0.901 223 Q HN 0.426 nan 8.270 nan 0.000 0.429 224 E N 0.628 120.844 120.200 0.027 0.000 2.051 224 E HA -0.111 4.236 4.350 -0.004 0.000 0.192 224 E C 2.054 178.679 176.600 0.042 0.000 0.991 224 E CA 1.725 58.146 56.400 0.036 0.000 0.799 224 E CB 0.011 29.735 29.700 0.039 0.000 0.748 224 E HN 0.464 nan 8.360 nan 0.000 0.449 225 T N 1.665 116.243 114.554 0.040 0.000 2.684 225 T HA -0.148 4.200 4.350 -0.004 0.000 0.267 225 T C 1.971 176.685 174.700 0.024 0.000 1.036 225 T CA 0.926 63.057 62.100 0.053 0.000 1.148 225 T CB -0.216 68.678 68.868 0.043 0.000 0.863 225 T HN 0.090 nan 8.240 nan 0.000 0.436 226 L N 0.672 121.896 121.223 0.002 0.000 2.083 226 L HA -0.067 4.271 4.340 -0.004 0.000 0.209 226 L C 3.042 179.884 176.870 -0.046 0.000 1.083 226 L CA 1.150 55.974 54.840 -0.027 0.000 0.752 226 L CB -0.678 41.380 42.059 -0.001 0.000 0.899 226 L HN 0.242 nan 8.230 nan 0.000 0.433 227 A N 0.363 123.177 122.820 -0.009 0.000 1.902 227 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 227 A C 2.013 179.598 177.584 0.001 0.000 1.181 227 A CA 2.037 54.072 52.037 -0.002 0.000 0.623 227 A CB -0.783 18.229 19.000 0.020 0.000 0.818 227 A HN 0.520 nan 8.150 nan 0.000 0.443 228 N N -0.293 118.428 118.700 0.035 0.000 2.120 228 N HA -0.115 4.623 4.740 -0.004 0.000 0.188 228 N C 1.592 177.107 175.510 0.009 0.000 1.024 228 N CA 1.284 54.402 53.050 0.114 0.000 0.852 228 N CB -0.206 38.416 38.487 0.226 0.000 1.003 228 N HN 0.262 nan 8.380 nan 0.000 0.424 229 V N 0.381 120.160 119.914 -0.224 0.000 2.295 229 V HA -0.234 3.884 4.120 -0.004 0.000 0.246 229 V C 2.391 178.242 176.094 -0.406 0.000 1.049 229 V CA 1.659 63.591 62.300 -0.614 0.000 1.024 229 V CB -0.614 30.895 31.823 -0.523 0.000 0.648 229 V HN 0.318 nan 8.190 nan 0.000 0.447 230 S N -0.285 115.259 115.700 -0.259 0.000 2.400 230 S HA -0.136 4.332 4.470 -0.004 0.000 0.232 230 S C 1.811 176.351 174.600 -0.100 0.000 1.025 230 S CA 1.476 59.557 58.200 -0.199 0.000 0.993 230 S CB -0.252 62.870 63.200 -0.131 0.000 0.808 230 S HN 0.628 nan 8.310 nan 0.000 0.478 231 A N -0.038 122.761 122.820 -0.035 0.000 2.275 231 A HA 0.480 4.798 4.320 -0.004 0.000 0.212 231 A C 0.965 178.616 177.584 0.112 0.000 1.201 231 A CA 0.418 52.475 52.037 0.033 0.000 0.843 231 A CB -0.196 18.831 19.000 0.046 0.000 0.873 231 A HN 0.856 nan 8.150 nan 0.000 0.492 232 V N -0.106 119.901 119.914 0.155 0.000 5.616 232 V HA -0.253 3.865 4.120 -0.004 0.000 0.301 232 V C 0.283 176.679 176.094 0.503 0.000 0.564 232 V CA 1.269 63.821 62.300 0.421 0.000 0.653 232 V CB -2.611 29.443 31.823 0.384 0.000 0.372 232 V HN 0.842 nan 8.190 nan 0.000 1.029 233 N N 1.852 120.840 118.700 0.480 0.000 2.807 233 N HA 0.511 5.248 4.740 -0.004 0.000 0.259 233 N C -0.588 175.109 175.510 0.312 0.000 1.149 233 N CA -0.462 52.774 53.050 0.309 0.000 1.042 233 N CB 0.274 38.888 38.487 0.211 0.000 1.367 233 N HN 0.759 nan 8.380 nan 0.000 0.516 234 Y N -0.093 120.172 120.300 -0.058 0.000 2.625 234 Y HA 0.736 5.283 4.550 -0.004 0.000 0.338 234 Y C -1.218 174.488 175.900 -0.323 0.000 1.123 234 Y CA -1.337 56.530 58.100 -0.389 0.000 1.046 234 Y CB 1.139 39.008 38.460 -0.985 0.000 1.299 234 Y HN 0.180 nan 8.280 nan 0.000 0.464 235 E N 1.115 121.048 120.200 -0.444 0.000 2.390 235 E HA 0.498 4.846 4.350 -0.004 0.000 0.277 235 E C -2.239 174.216 176.600 -0.242 0.000 0.939 235 E CA -0.751 55.373 56.400 -0.461 0.000 0.769 235 E CB 1.218 30.797 29.700 -0.202 0.000 1.251 235 E HN 0.527 nan 8.360 nan 0.000 0.450 236 F N 2.782 122.632 119.950 -0.168 0.000 2.567 236 F HA 0.221 4.745 4.527 -0.004 0.000 0.352 236 F C 0.337 176.106 175.800 -0.052 0.000 1.229 236 F CA -0.381 57.392 58.000 -0.379 0.000 1.228 236 F CB 0.185 38.820 39.000 -0.608 0.000 1.568 236 F HN 0.208 nan 8.300 nan 0.000 0.634 237 E N 2.179 122.554 120.200 0.291 0.000 2.558 237 E HA -0.115 4.233 4.350 -0.004 0.000 0.255 237 E C 0.908 177.555 176.600 0.078 0.000 0.968 237 E CA 0.299 56.735 56.400 0.060 0.000 0.939 237 E CB 0.532 30.037 29.700 -0.324 0.000 0.921 237 E HN 0.520 nan 8.360 nan 0.000 0.477 238 D N 2.849 123.250 120.400 0.002 0.000 2.149 238 D HA -0.214 4.424 4.640 -0.004 0.000 0.198 238 D C 1.530 177.808 176.300 -0.037 0.000 0.990 238 D CA 1.159 55.171 54.000 0.019 0.000 0.839 238 D CB 0.154 40.949 40.800 -0.008 0.000 0.948 238 D HN 0.642 nan 8.370 nan 0.000 0.460 239 E N -0.425 119.669 120.200 -0.178 0.000 2.160 239 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 239 E C 1.481 178.027 176.600 -0.090 0.000 0.991 239 E CA 1.069 57.363 56.400 -0.176 0.000 0.810 239 E CB 0.019 29.561 29.700 -0.263 0.000 0.742 239 E HN 0.506 nan 8.360 nan 0.000 0.466 240 Y N -2.407 117.899 120.300 0.010 0.000 2.479 240 Y HA 0.128 4.676 4.550 -0.004 0.000 0.283 240 Y C 1.178 176.861 175.900 -0.362 0.000 1.109 240 Y CA -0.346 57.640 58.100 -0.191 0.000 1.239 240 Y CB 0.283 38.582 38.460 -0.269 0.000 1.108 240 Y HN -0.041 nan 8.280 nan 0.000 0.548 241 F N -0.096 119.904 119.950 0.084 0.000 2.653 241 F HA 0.118 4.642 4.527 -0.004 0.000 0.304 241 F C 2.156 177.938 175.800 -0.030 0.000 1.092 241 F CA -0.097 57.910 58.000 0.010 0.000 1.279 241 F CB -0.043 38.963 39.000 0.009 0.000 1.044 241 F HN -0.007 nan 8.300 nan 0.000 0.564 242 S N -0.117 115.644 115.700 0.101 0.000 2.400 242 S HA -0.239 4.229 4.470 -0.004 0.000 0.232 242 S C 1.252 175.868 174.600 0.028 0.000 1.025 242 S CA 1.677 59.906 58.200 0.049 0.000 0.993 242 S CB -0.614 62.598 63.200 0.019 0.000 0.808 242 S HN 0.571 nan 8.310 nan 0.000 0.478 243 N N 0.576 119.287 118.700 0.018 0.000 2.238 243 N HA 0.179 4.917 4.740 -0.004 0.000 0.222 243 N C -0.949 174.568 175.510 0.012 0.000 1.133 243 N CA -0.114 52.941 53.050 0.008 0.000 0.854 243 N CB 0.684 39.171 38.487 -0.000 0.000 1.041 243 N HN 0.256 nan 8.380 nan 0.000 0.510 244 T N 0.658 115.227 114.554 0.025 0.000 2.845 244 T HA 0.155 4.503 4.350 -0.004 0.000 0.288 244 T C 0.551 175.244 174.700 -0.013 0.000 0.980 244 T CA -0.607 61.509 62.100 0.027 0.000 1.071 244 T CB 1.358 70.291 68.868 0.109 0.000 0.941 244 T HN 0.132 nan 8.240 nan 0.000 0.487 245 S N 2.048 117.737 115.700 -0.018 0.000 2.568 245 S HA 0.300 4.767 4.470 -0.004 0.000 0.282 245 S C 1.672 176.191 174.600 -0.136 0.000 1.338 245 S CA -0.336 57.840 58.200 -0.041 0.000 1.045 245 S CB 0.652 63.870 63.200 0.029 0.000 0.873 245 S HN 0.801 nan 8.310 nan 0.000 0.516 246 A N 2.698 125.454 122.820 -0.106 0.000 1.972 246 A HA 0.027 4.345 4.320 -0.004 0.000 0.219 246 A C 2.111 179.602 177.584 -0.156 0.000 1.169 246 A CA 1.094 53.046 52.037 -0.143 0.000 0.635 246 A CB -0.833 18.120 19.000 -0.079 0.000 0.810 246 A HN 0.883 nan 8.150 nan 0.000 0.446 247 L N -1.005 120.156 121.223 -0.103 0.000 2.093 247 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 247 L C 3.074 179.740 176.870 -0.341 0.000 1.085 247 L CA 1.024 55.836 54.840 -0.047 0.000 0.755 247 L CB -0.439 41.696 42.059 0.127 0.000 0.904 247 L HN 0.475 nan 8.230 nan 0.000 0.435 248 A N -0.004 122.351 122.820 -0.775 0.000 1.902 248 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 248 A C 2.265 179.402 177.584 -0.746 0.000 1.181 248 A CA 1.607 52.776 52.037 -1.447 0.000 0.623 248 A CB -0.297 18.035 19.000 -1.112 0.000 0.818 248 A HN 0.310 nan 8.150 nan 0.000 0.443 249 K N -0.421 119.630 120.400 -0.581 0.000 2.097 249 K HA -0.157 4.161 4.320 -0.004 0.000 0.206 249 K C 1.855 178.274 176.600 -0.302 0.000 1.049 249 K CA 1.244 57.093 56.287 -0.731 0.000 0.933 249 K CB -0.200 31.661 32.500 -1.066 0.000 0.717 249 K HN 0.594 nan 8.250 nan 0.000 0.442 250 D N 0.638 120.941 120.400 -0.163 0.000 2.104 250 D HA -0.200 4.437 4.640 -0.004 0.000 0.194 250 D C 1.808 178.166 176.300 0.096 0.000 0.994 250 D CA 1.058 55.085 54.000 0.045 0.000 0.830 250 D CB -0.025 40.861 40.800 0.143 0.000 0.959 250 D HN 0.106 nan 8.370 nan 0.000 0.452 251 F N 1.371 121.181 119.950 -0.234 0.000 2.069 251 F HA -0.175 4.350 4.527 -0.004 0.000 0.298 251 F C 2.384 178.067 175.800 -0.196 0.000 1.113 251 F CA 1.452 59.161 58.000 -0.484 0.000 1.214 251 F CB -0.327 38.300 39.000 -0.622 0.000 0.978 251 F HN -0.078 nan 8.300 nan 0.000 0.474 252 I N -0.034 120.571 120.570 0.059 0.000 2.179 252 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 252 I C 2.565 178.706 176.117 0.039 0.000 1.088 252 I CA 1.540 62.888 61.300 0.079 0.000 1.357 252 I CB -0.521 37.660 38.000 0.302 0.000 1.051 252 I HN 0.076 nan 8.210 nan 0.000 0.409 253 R N 1.174 121.788 120.500 0.191 0.000 2.127 253 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 253 R C 2.197 178.539 176.300 0.069 0.000 1.134 253 R CA 1.395 57.620 56.100 0.209 0.000 0.975 253 R CB -0.084 30.365 30.300 0.249 0.000 0.865 253 R HN 0.271 nan 8.270 nan 0.000 0.447 254 R N -0.472 120.023 120.500 -0.008 0.000 2.299 254 R HA 0.062 4.399 4.340 -0.004 0.000 0.197 254 R C 1.562 177.810 176.300 -0.086 0.000 0.971 254 R CA 0.477 56.561 56.100 -0.026 0.000 1.030 254 R CB 0.199 30.494 30.300 -0.008 0.000 0.932 254 R HN 0.284 nan 8.270 nan 0.000 0.477 255 L N -0.203 120.918 121.223 -0.170 0.000 2.388 255 L HA 0.130 4.467 4.340 -0.004 0.000 0.209 255 L C 0.847 177.602 176.870 -0.191 0.000 1.061 255 L CA 0.223 54.954 54.840 -0.181 0.000 0.834 255 L CB 0.244 42.130 42.059 -0.288 0.000 1.029 255 L HN 0.075 nan 8.230 nan 0.000 0.473 256 L N 1.786 122.809 121.223 -0.334 0.000 2.583 256 L HA 0.204 4.542 4.340 -0.004 0.000 0.239 256 L C -0.800 176.044 176.870 -0.042 0.000 1.347 256 L CA -0.274 54.181 54.840 -0.641 0.000 1.246 256 L CB -0.038 41.483 42.059 -0.898 0.000 1.496 256 L HN -0.066 nan 8.230 nan 0.000 0.413 257 V N 0.874 120.922 119.914 0.222 0.000 2.448 257 V HA 0.139 4.256 4.120 -0.004 0.000 0.295 257 V C 1.095 177.418 176.094 0.382 0.000 1.025 257 V CA -0.675 61.791 62.300 0.277 0.000 0.859 257 V CB 2.197 34.114 31.823 0.158 0.000 0.988 257 V HN 0.465 nan 8.190 nan 0.000 0.431 258 K N 2.389 122.954 120.400 0.274 0.000 2.026 258 K HA -0.131 4.186 4.320 -0.004 0.000 0.208 258 K C 0.881 177.499 176.600 0.030 0.000 1.048 258 K CA 1.352 57.703 56.287 0.105 0.000 0.929 258 K CB 0.083 32.613 32.500 0.050 0.000 0.713 258 K HN 0.771 nan 8.250 nan 0.000 0.439 259 D N 0.475 120.906 120.400 0.051 0.000 2.346 259 D HA 0.029 4.667 4.640 -0.004 0.000 0.260 259 D C -1.943 174.381 176.300 0.040 0.000 1.252 259 D CA -2.044 51.971 54.000 0.025 0.000 0.895 259 D CB 1.480 42.297 40.800 0.029 0.000 1.097 259 D HN 0.011 nan 8.370 nan 0.000 0.489 260 P HA -0.136 nan 4.420 nan 0.000 0.218 260 P C 0.886 178.209 177.300 0.040 0.000 1.148 260 P CA 1.329 64.448 63.100 0.032 0.000 0.822 260 P CB 0.270 31.971 31.700 0.001 0.000 0.784 261 K N -0.295 120.120 120.400 0.026 0.000 2.283 261 K HA -0.063 4.255 4.320 -0.004 0.000 0.202 261 K C 1.612 178.234 176.600 0.037 0.000 1.048 261 K CA 1.056 57.359 56.287 0.027 0.000 0.948 261 K CB -0.132 32.378 32.500 0.016 0.000 0.742 261 K HN 0.215 nan 8.250 nan 0.000 0.458 262 K N 0.442 120.869 120.400 0.044 0.000 2.367 262 K HA 0.058 4.376 4.320 -0.004 0.000 0.194 262 K C 0.660 177.295 176.600 0.060 0.000 1.027 262 K CA -0.173 56.144 56.287 0.050 0.000 1.075 262 K CB 0.413 32.943 32.500 0.051 0.000 0.845 262 K HN -0.006 nan 8.250 nan 0.000 0.529 263 R N 1.302 121.843 120.500 0.070 0.000 2.539 263 R HA 0.173 4.511 4.340 -0.004 0.000 0.275 263 R C -0.046 176.287 176.300 0.055 0.000 1.077 263 R CA -0.152 55.992 56.100 0.075 0.000 1.097 263 R CB 0.527 30.893 30.300 0.111 0.000 1.018 263 R HN -0.005 nan 8.270 nan 0.000 0.483 264 M N 2.600 122.216 119.600 0.026 0.000 2.249 264 M HA 0.006 4.484 4.480 -0.004 0.000 0.340 264 M C 0.666 176.996 176.300 0.051 0.000 1.166 264 M CA 0.513 55.827 55.300 0.023 0.000 1.115 264 M CB 0.944 33.519 32.600 -0.041 0.000 1.606 264 M HN 0.756 nan 8.290 nan 0.000 0.448 265 T N -0.648 113.952 114.554 0.078 0.000 2.810 265 T HA 0.253 4.600 4.350 -0.004 0.000 0.277 265 T C 0.927 175.711 174.700 0.140 0.000 0.973 265 T CA -0.910 61.260 62.100 0.118 0.000 0.949 265 T CB 0.988 69.927 68.868 0.118 0.000 1.075 265 T HN 0.598 nan 8.240 nan 0.000 0.537 266 I N 0.791 121.487 120.570 0.209 0.000 2.286 266 I HA -0.109 4.059 4.170 -0.004 0.000 0.248 266 I C 2.644 178.866 176.117 0.176 0.000 1.115 266 I CA 1.508 62.926 61.300 0.197 0.000 1.392 266 I CB -0.700 37.438 38.000 0.230 0.000 1.065 266 I HN 0.714 nan 8.210 nan 0.000 0.418 267 Q N -0.125 119.791 119.800 0.193 0.000 2.079 267 Q HA -0.202 4.136 4.340 -0.004 0.000 0.200 267 Q C 1.800 177.857 176.000 0.094 0.000 0.974 267 Q CA 1.660 57.539 55.803 0.127 0.000 0.840 267 Q CB -0.237 28.596 28.738 0.158 0.000 0.898 267 Q HN 0.531 nan 8.270 nan 0.000 0.430 268 D N 0.247 120.713 120.400 0.110 0.000 2.117 268 D HA -0.103 4.534 4.640 -0.004 0.000 0.197 268 D C 2.006 178.403 176.300 0.161 0.000 0.987 268 D CA 1.164 55.233 54.000 0.115 0.000 0.829 268 D CB -0.130 40.729 40.800 0.098 0.000 0.961 268 D HN 0.061 nan 8.370 nan 0.000 0.460 269 S N 0.450 116.240 115.700 0.151 0.000 2.399 269 S HA -0.077 4.390 4.470 -0.004 0.000 0.231 269 S C 2.150 176.939 174.600 0.315 0.000 1.022 269 S CA 0.496 58.844 58.200 0.247 0.000 0.983 269 S CB -0.150 63.166 63.200 0.193 0.000 0.803 269 S HN 0.261 nan 8.310 nan 0.000 0.480 270 L N 0.880 122.199 121.223 0.159 0.000 2.395 270 L HA 0.012 4.350 4.340 -0.004 0.000 0.218 270 L C 2.113 179.035 176.870 0.087 0.000 1.130 270 L CA 0.685 55.572 54.840 0.078 0.000 0.826 270 L CB -0.193 41.823 42.059 -0.070 0.000 0.941 270 L HN 0.231 nan 8.230 nan 0.000 0.451 271 Q N -1.703 118.171 119.800 0.123 0.000 2.319 271 Q HA 0.079 4.416 4.340 -0.004 0.000 0.209 271 Q C 0.490 176.585 176.000 0.158 0.000 0.884 271 Q CA 0.090 55.955 55.803 0.103 0.000 0.938 271 Q CB 0.027 28.807 28.738 0.069 0.000 1.098 271 Q HN 0.394 nan 8.270 nan 0.000 0.517 272 H N 2.522 121.693 119.070 0.169 0.000 2.928 272 H HA 0.006 4.560 4.556 -0.004 0.000 0.338 272 H C -1.661 173.791 175.328 0.206 0.000 1.047 272 H CA -1.152 55.035 56.048 0.231 0.000 1.435 272 H CB 1.362 31.380 29.762 0.426 0.000 1.428 272 H HN -0.164 nan 8.280 nan 0.000 0.590 273 P HA -0.176 nan 4.420 nan 0.000 0.218 273 P C 1.215 178.676 177.300 0.268 0.000 1.146 273 P CA 1.267 64.405 63.100 0.063 0.000 0.820 273 P CB -0.133 31.532 31.700 -0.058 0.000 0.778 274 W N -0.503 121.002 121.300 0.342 0.000 2.467 274 W HA -0.037 4.621 4.660 -0.002 0.000 0.275 274 W C 1.574 178.101 176.519 0.013 0.000 1.239 274 W CA 1.072 58.514 57.345 0.162 0.000 1.266 274 W CB -0.197 29.337 29.460 0.123 0.000 1.112 274 W HN -0.181 nan 8.180 nan 0.000 0.576 275 I N -0.057 120.575 120.570 0.104 0.000 2.947 275 I HA -0.001 4.167 4.170 -0.004 0.000 0.263 275 I C 0.773 176.858 176.117 -0.054 0.000 1.130 275 I CA 0.325 61.556 61.300 -0.116 0.000 1.448 275 I CB -1.516 36.481 38.000 -0.005 0.000 1.222 275 I HN -0.333 nan 8.210 nan 0.000 0.453 276 K N 4.803 125.228 120.400 0.042 0.000 2.440 276 K HA -0.005 4.313 4.320 -0.004 0.000 0.275 276 K C -1.951 174.637 176.600 -0.019 0.000 1.082 276 K CA -0.550 55.747 56.287 0.016 0.000 1.135 276 K CB -0.214 32.310 32.500 0.041 0.000 0.864 276 K HN 0.126 nan 8.250 nan 0.000 0.479 292 Q N 0.178 119.662 119.800 -0.528 0.000 2.356 292 Q HA 0.199 4.536 4.340 -0.004 0.000 0.205 292 Q C -0.445 175.104 176.000 -0.751 0.000 0.901 292 Q CA 0.567 55.864 55.803 -0.843 0.000 0.938 292 Q CB 0.071 27.663 28.738 -1.910 0.000 1.081 292 Q HN 0.352 nan 8.270 nan 0.000 0.517 293 F N 2.166 122.006 119.950 -0.183 0.000 2.436 293 F HA 0.388 4.913 4.527 -0.004 0.000 0.340 293 F C 0.923 176.682 175.800 -0.068 0.000 1.113 293 F CA -1.075 56.858 58.000 -0.110 0.000 1.022 293 F CB 1.151 40.095 39.000 -0.093 0.000 1.128 293 F HN -0.171 nan 8.300 nan 0.000 0.466 294 E N 0.000 120.275 120.200 0.125 0.000 2.725 294 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 294 E CA 0.000 56.440 56.400 0.067 0.000 0.976 294 E CB 0.000 29.730 29.700 0.050 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440