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 3f5u_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 0.000 174.281 174.700 -0.698 0.000 1.109 2 T CA 0.000 61.877 62.100 -0.373 0.000 1.349 2 T CB 0.000 68.684 68.868 -0.307 0.000 0.612 3 V N 2.849 122.387 119.914 -0.627 0.000 2.483 3 V HA 0.715 4.913 4.120 0.129 0.000 0.295 3 V C -0.800 174.912 176.094 -0.637 0.000 1.035 3 V CA -0.566 61.379 62.300 -0.593 0.000 0.896 3 V CB 0.921 32.581 31.823 -0.271 0.000 0.986 3 V HN 0.717 nan 8.190 nan 0.000 0.447 4 F N 1.942 121.848 119.950 -0.073 0.000 2.518 4 F HA 0.610 5.212 4.527 0.125 0.000 0.338 4 F C 0.893 176.615 175.800 -0.131 0.000 1.065 4 F CA -1.397 56.534 58.000 -0.116 0.000 1.012 4 F CB 0.673 39.609 39.000 -0.107 0.000 1.297 4 F HN 0.263 nan 8.300 nan 0.000 0.489 5 R N 0.768 121.255 120.500 -0.022 0.000 2.502 5 R HA 0.031 4.449 4.340 0.129 0.000 0.292 5 R C -0.016 176.297 176.300 0.022 0.000 0.998 5 R CA 0.279 56.295 56.100 -0.141 0.000 1.056 5 R CB 0.063 30.057 30.300 -0.510 0.000 0.939 5 R HN 0.696 nan 8.270 nan 0.000 0.411 6 Q N 1.426 121.267 119.800 0.068 0.000 2.188 6 Q HA 0.053 4.471 4.340 0.129 0.000 0.212 6 Q C -0.417 175.685 176.000 0.170 0.000 0.846 6 Q CA -0.015 55.864 55.803 0.127 0.000 0.989 6 Q CB 0.734 29.520 28.738 0.080 0.000 1.114 6 Q HN 0.551 nan 8.270 nan 0.000 0.488 7 E N 1.210 121.545 120.200 0.225 0.000 2.408 7 E HA 0.011 4.439 4.350 0.129 0.000 0.259 7 E C -0.126 176.666 176.600 0.320 0.000 1.110 7 E CA -0.322 56.254 56.400 0.293 0.000 0.929 7 E CB 0.481 30.409 29.700 0.381 0.000 0.971 7 E HN 0.058 nan 8.360 nan 0.000 0.438 8 N N 1.816 120.664 118.700 0.247 0.000 2.440 8 N HA -0.084 4.733 4.740 0.129 0.000 0.265 8 N C 0.641 176.244 175.510 0.154 0.000 1.239 8 N CA 0.167 53.319 53.050 0.170 0.000 0.909 8 N CB 1.344 39.900 38.487 0.115 0.000 1.066 8 N HN 0.332 nan 8.380 nan 0.000 0.474 9 V N 3.858 123.774 119.914 0.003 0.000 2.392 9 V HA -0.205 3.993 4.120 0.129 0.000 0.249 9 V C 1.172 177.289 176.094 0.038 0.000 1.059 9 V CA 1.892 64.052 62.300 -0.233 0.000 1.051 9 V CB -0.274 31.336 31.823 -0.355 0.000 0.658 9 V HN 0.644 nan 8.190 nan 0.000 0.455 10 D N -0.047 120.398 120.400 0.076 0.000 2.351 10 D HA -0.128 4.590 4.640 0.129 0.000 0.216 10 D C 1.564 177.885 176.300 0.035 0.000 0.968 10 D CA 1.152 55.202 54.000 0.083 0.000 0.899 10 D CB -0.229 40.612 40.800 0.069 0.000 0.907 10 D HN 0.533 nan 8.370 nan 0.000 0.514 11 D N -0.948 119.460 120.400 0.013 0.000 2.317 11 D HA -0.064 4.654 4.640 0.129 0.000 0.211 11 D C 1.100 177.139 176.300 -0.435 0.000 0.966 11 D CA 0.611 54.497 54.000 -0.190 0.000 0.876 11 D CB 0.070 40.725 40.800 -0.242 0.000 0.927 11 D HN 0.385 nan 8.370 nan 0.000 0.519 12 Y N -2.078 118.205 120.300 -0.027 0.000 2.467 12 Y HA 0.220 4.848 4.550 0.130 0.000 0.259 12 Y C -0.152 175.512 175.900 -0.394 0.000 1.084 12 Y CA -0.221 57.782 58.100 -0.162 0.000 1.275 12 Y CB 0.696 39.088 38.460 -0.113 0.000 1.208 12 Y HN -0.199 nan 8.280 nan 0.000 0.511 13 Y N 0.192 120.540 120.300 0.080 0.000 2.512 13 Y HA 0.396 5.025 4.550 0.130 0.000 0.348 13 Y C -0.682 175.247 175.900 0.049 0.000 0.990 13 Y CA -1.775 56.366 58.100 0.068 0.000 1.033 13 Y CB 1.411 39.897 38.460 0.043 0.000 1.259 13 Y HN -0.180 nan 8.280 nan 0.000 0.461 14 D N 1.428 121.951 120.400 0.206 0.000 2.217 14 D HA 0.281 4.999 4.640 0.129 0.000 0.243 14 D C -0.376 176.022 176.300 0.162 0.000 1.054 14 D CA -0.232 53.854 54.000 0.143 0.000 0.838 14 D CB 1.940 42.794 40.800 0.089 0.000 1.162 14 D HN 0.594 nan 8.370 nan 0.000 0.472 15 T N -1.057 113.578 114.554 0.136 0.000 2.928 15 T HA 0.680 5.108 4.350 0.129 0.000 0.284 15 T C 0.573 175.325 174.700 0.087 0.000 1.008 15 T CA -0.674 61.504 62.100 0.131 0.000 1.057 15 T CB 2.110 71.063 68.868 0.141 0.000 1.018 15 T HN 0.342 nan 8.240 nan 0.000 0.493 16 G N 1.135 109.983 108.800 0.081 0.000 3.392 16 G HA2 0.514 4.552 3.960 0.129 0.000 0.185 16 G HA3 0.514 4.552 3.960 0.129 0.000 0.185 16 G C -0.318 174.609 174.900 0.045 0.000 1.206 16 G CA -0.777 44.355 45.100 0.055 0.000 0.776 16 G HN 1.039 nan 8.290 nan 0.000 0.697 17 E N 0.552 120.777 120.200 0.041 0.000 2.404 17 E HA 0.203 4.631 4.350 0.129 0.000 0.261 17 E C -0.468 176.156 176.600 0.040 0.000 1.074 17 E CA -0.184 56.236 56.400 0.034 0.000 0.917 17 E CB 1.357 31.076 29.700 0.032 0.000 0.965 17 E HN 0.355 nan 8.360 nan 0.000 0.433 18 E N 2.294 122.512 120.200 0.030 0.000 2.316 18 E HA 0.044 4.472 4.350 0.129 0.000 0.275 18 E C 0.208 176.833 176.600 0.042 0.000 1.029 18 E CA -0.186 56.235 56.400 0.035 0.000 0.871 18 E CB 0.701 30.411 29.700 0.017 0.000 1.022 18 E HN 0.631 nan 8.360 nan 0.000 0.418 19 L N 3.126 124.381 121.223 0.054 0.000 2.408 19 L HA 0.370 4.788 4.340 0.129 0.000 0.215 19 L C 0.985 177.884 176.870 0.049 0.000 1.081 19 L CA 0.473 55.345 54.840 0.054 0.000 0.840 19 L CB 0.384 42.480 42.059 0.062 0.000 1.002 19 L HN 0.683 nan 8.230 nan 0.000 0.468 20 G N -1.706 107.121 108.800 0.047 0.000 2.328 20 G HA2 0.436 4.474 3.960 0.129 0.000 0.295 20 G HA3 0.436 4.474 3.960 0.129 0.000 0.295 20 G C -1.622 173.298 174.900 0.033 0.000 1.413 20 G CA -0.347 44.775 45.100 0.036 0.000 0.817 20 G HN -0.202 nan 8.290 nan 0.000 0.546 21 S N -1.764 113.945 115.700 0.016 0.000 2.550 21 S HA 0.895 5.442 4.470 0.129 0.000 0.270 21 S C 0.180 174.775 174.600 -0.009 0.000 1.145 21 S CA 0.074 58.279 58.200 0.009 0.000 0.852 21 S CB 1.862 65.058 63.200 -0.006 0.000 1.119 21 S HN 1.693 nan 8.310 nan 0.000 0.465 22 G N 0.364 109.158 108.800 -0.010 0.000 3.086 22 G HA2 0.467 4.505 3.960 0.129 0.000 0.282 22 G HA3 0.467 4.505 3.960 0.129 0.000 0.282 22 G C 0.323 175.169 174.900 -0.090 0.000 1.343 22 G CA -0.278 44.799 45.100 -0.038 0.000 0.895 22 G HN 0.593 nan 8.290 nan 0.000 0.557 23 Q N -1.176 118.535 119.800 -0.149 0.000 2.062 23 Q HA -0.088 4.330 4.340 0.129 0.000 0.209 23 Q C 1.061 176.674 176.000 -0.646 0.000 0.996 23 Q CA 2.531 58.097 55.803 -0.396 0.000 0.859 23 Q CB -0.246 28.270 28.738 -0.370 0.000 0.920 23 Q HN 0.416 nan 8.270 nan 0.000 0.415 24 F N -1.406 118.565 119.950 0.036 0.000 2.781 24 F HA 0.533 5.137 4.527 0.129 0.000 0.322 24 F C -0.100 175.733 175.800 0.054 0.000 1.108 24 F CA -0.130 57.895 58.000 0.042 0.000 1.179 24 F CB 0.684 39.709 39.000 0.042 0.000 1.072 24 F HN 0.072 nan 8.300 nan 0.000 0.545 25 A N 0.564 123.482 122.820 0.165 0.000 2.340 25 A HA 0.788 5.185 4.320 0.129 0.000 0.331 25 A C -1.097 176.553 177.584 0.110 0.000 1.140 25 A CA -0.713 51.412 52.037 0.147 0.000 0.801 25 A CB 1.598 20.676 19.000 0.129 0.000 1.234 25 A HN -0.018 nan 8.150 nan 0.000 0.469 26 V N 2.535 122.536 119.914 0.146 0.000 2.604 26 V HA 0.663 4.861 4.120 0.129 0.000 0.305 26 V C -1.052 175.163 176.094 0.202 0.000 1.043 26 V CA -0.404 61.963 62.300 0.112 0.000 0.888 26 V CB 1.827 33.670 31.823 0.033 0.000 0.995 26 V HN 0.738 nan 8.190 nan 0.000 0.429 27 V N 7.154 127.157 119.914 0.149 0.000 2.448 27 V HA 0.583 4.781 4.120 0.129 0.000 0.295 27 V C -0.183 176.002 176.094 0.152 0.000 1.025 27 V CA -0.761 61.640 62.300 0.168 0.000 0.859 27 V CB 1.746 33.634 31.823 0.108 0.000 0.988 27 V HN 0.881 nan 8.190 nan 0.000 0.431 28 K N 3.188 123.713 120.400 0.208 0.000 2.324 28 K HA 0.473 4.871 4.320 0.129 0.000 0.253 28 K C -0.520 176.164 176.600 0.140 0.000 0.932 28 K CA -0.942 55.444 56.287 0.167 0.000 0.799 28 K CB 2.663 35.284 32.500 0.202 0.000 1.154 28 K HN 0.502 nan 8.250 nan 0.000 0.425 29 K N 2.176 122.637 120.400 0.102 0.000 2.436 29 K HA 0.089 4.487 4.320 0.129 0.000 0.275 29 K C -0.283 176.386 176.600 0.115 0.000 0.999 29 K CA 0.032 56.374 56.287 0.091 0.000 0.980 29 K CB 0.257 32.796 32.500 0.065 0.000 0.919 29 K HN 0.815 nan 8.250 nan 0.000 0.484 30 C N 1.905 121.285 119.300 0.133 0.000 3.291 30 C HA 0.720 5.258 4.460 0.129 0.000 0.316 30 C C -1.144 173.990 174.990 0.241 0.000 1.391 30 C CA -1.222 57.906 59.018 0.184 0.000 1.394 30 C CB 1.717 29.561 27.740 0.172 0.000 1.744 30 C HN 1.021 nan 8.230 nan 0.000 0.461 31 R N 1.144 121.822 120.500 0.295 0.000 2.483 31 R HA 0.439 4.857 4.340 0.129 0.000 0.303 31 R C -0.790 175.689 176.300 0.299 0.000 0.987 31 R CA -0.025 56.229 56.100 0.257 0.000 0.881 31 R CB 1.437 31.814 30.300 0.129 0.000 1.177 31 R HN 0.984 nan 8.270 nan 0.000 0.451 32 E N 3.139 123.519 120.200 0.299 0.000 2.344 32 E HA 0.014 4.441 4.350 0.129 0.000 0.270 32 E C 0.237 176.803 176.600 -0.058 0.000 1.021 32 E CA 0.068 56.406 56.400 -0.103 0.000 0.887 32 E CB 1.015 30.709 29.700 -0.010 0.000 0.997 32 E HN 0.506 nan 8.360 nan 0.000 0.429 33 K N 1.543 121.867 120.400 -0.127 0.000 2.097 33 K HA -0.135 4.262 4.320 0.129 0.000 0.205 33 K C 2.035 178.620 176.600 -0.025 0.000 1.050 33 K CA 1.567 57.822 56.287 -0.054 0.000 0.938 33 K CB 0.003 32.457 32.500 -0.076 0.000 0.718 33 K HN 0.516 nan 8.250 nan 0.000 0.442 34 S N 0.090 115.779 115.700 -0.018 0.000 2.461 34 S HA -0.083 4.465 4.470 0.129 0.000 0.228 34 S C 1.887 176.506 174.600 0.030 0.000 1.005 34 S CA 1.343 59.554 58.200 0.017 0.000 0.942 34 S CB -0.235 62.993 63.200 0.046 0.000 0.776 34 S HN 0.382 nan 8.310 nan 0.000 0.514 35 T N -4.163 110.416 114.554 0.041 0.000 2.975 35 T HA 0.527 4.954 4.350 0.129 0.000 0.257 35 T C 1.622 176.345 174.700 0.039 0.000 1.003 35 T CA 0.583 62.715 62.100 0.053 0.000 0.932 35 T CB -0.063 68.859 68.868 0.092 0.000 1.087 35 T HN 1.078 nan 8.240 nan 0.000 0.512 36 G N 1.887 110.709 108.800 0.036 0.000 2.175 36 G HA2 -0.251 3.786 3.960 0.129 0.000 0.265 36 G HA3 -0.251 3.786 3.960 0.129 0.000 0.265 36 G C 0.022 174.930 174.900 0.014 0.000 0.979 36 G CA 0.586 45.701 45.100 0.026 0.000 0.663 36 G HN 0.661 nan 8.290 nan 0.000 0.533 37 L N -0.168 121.070 121.223 0.025 0.000 2.436 37 L HA 0.448 4.866 4.340 0.129 0.000 0.265 37 L C 0.913 177.690 176.870 -0.154 0.000 1.168 37 L CA -0.346 54.439 54.840 -0.092 0.000 0.815 37 L CB 0.791 42.771 42.059 -0.132 0.000 1.109 37 L HN 0.208 nan 8.230 nan 0.000 0.462 38 Q N 1.305 120.886 119.800 -0.366 0.000 2.274 38 Q HA 0.524 4.941 4.340 0.129 0.000 0.260 38 Q C -1.631 174.000 176.000 -0.615 0.000 0.974 38 Q CA -0.515 55.125 55.803 -0.272 0.000 0.876 38 Q CB 2.149 30.805 28.738 -0.136 0.000 1.297 38 Q HN 0.359 nan 8.270 nan 0.000 0.446 39 Y N -0.591 119.731 120.300 0.036 0.000 2.669 39 Y HA 0.648 5.275 4.550 0.130 0.000 0.335 39 Y C -0.579 175.325 175.900 0.006 0.000 1.116 39 Y CA -1.217 56.888 58.100 0.008 0.000 1.081 39 Y CB 1.729 40.192 38.460 0.005 0.000 1.297 39 Y HN 0.622 nan 8.280 nan 0.000 0.484 40 A N 0.914 123.837 122.820 0.173 0.000 2.258 40 A HA 0.786 5.184 4.320 0.129 0.000 0.316 40 A C -0.819 176.792 177.584 0.045 0.000 1.279 40 A CA -0.490 51.606 52.037 0.098 0.000 0.876 40 A CB -0.194 18.856 19.000 0.084 0.000 1.170 40 A HN 0.779 nan 8.150 nan 0.000 0.520 41 A N 3.063 125.891 122.820 0.014 0.000 2.252 41 A HA 0.558 4.956 4.320 0.129 0.000 0.309 41 A C 0.154 177.684 177.584 -0.090 0.000 1.285 41 A CA -0.480 51.465 52.037 -0.152 0.000 0.900 41 A CB 0.155 19.000 19.000 -0.258 0.000 1.157 41 A HN 0.767 nan 8.150 nan 0.000 0.536 42 K N 3.311 123.618 120.400 -0.155 0.000 2.281 42 K HA 0.473 4.871 4.320 0.129 0.000 0.272 42 K C -1.651 174.884 176.600 -0.109 0.000 1.048 42 K CA -0.290 55.983 56.287 -0.024 0.000 0.898 42 K CB 0.260 32.755 32.500 -0.008 0.000 1.128 42 K HN 0.493 nan 8.250 nan 0.000 0.460 43 F N 5.930 125.882 119.950 0.004 0.000 2.371 43 F HA 0.348 4.952 4.527 0.129 0.000 0.363 43 F C 0.233 176.054 175.800 0.035 0.000 1.122 43 F CA -0.630 57.377 58.000 0.012 0.000 1.129 43 F CB 0.579 39.588 39.000 0.015 0.000 1.173 43 F HN 0.254 nan 8.300 nan 0.000 0.489 44 I N 3.550 124.207 120.570 0.145 0.000 2.336 44 I HA 0.225 4.472 4.170 0.129 0.000 0.292 44 I C 0.063 176.260 176.117 0.132 0.000 0.991 44 I CA -1.136 60.244 61.300 0.134 0.000 1.227 44 I CB 1.467 39.512 38.000 0.075 0.000 1.366 44 I HN 0.375 nan 8.210 nan 0.000 0.466 45 K N 6.782 127.274 120.400 0.153 0.000 2.379 45 K HA 0.159 4.556 4.320 0.129 0.000 0.284 45 K C -0.399 176.209 176.600 0.014 0.000 1.044 45 K CA -0.007 56.342 56.287 0.104 0.000 0.974 45 K CB 0.486 33.077 32.500 0.151 0.000 0.962 45 K HN 0.375 nan 8.250 nan 0.000 0.474 46 K N 3.342 123.750 120.400 0.013 0.000 2.237 46 K HA 0.165 4.563 4.320 0.129 0.000 0.270 46 K C -0.048 176.512 176.600 -0.067 0.000 1.015 46 K CA -0.503 55.775 56.287 -0.015 0.000 0.949 46 K CB 0.761 33.273 32.500 0.020 0.000 0.976 46 K HN 0.500 nan 8.250 nan 0.000 0.472 47 R N 1.976 122.424 120.500 -0.086 0.000 2.538 47 R HA -0.041 4.376 4.340 0.129 0.000 0.282 47 R C 1.153 177.421 176.300 -0.052 0.000 1.009 47 R CA 0.313 56.355 56.100 -0.096 0.000 1.063 47 R CB 0.444 30.698 30.300 -0.077 0.000 0.945 47 R HN 0.480 nan 8.270 nan 0.000 0.414 48 R N 0.696 121.166 120.500 -0.050 0.000 2.173 48 R HA -0.009 4.409 4.340 0.129 0.000 0.208 48 R C 0.605 176.893 176.300 -0.019 0.000 1.035 48 R CA 1.080 57.166 56.100 -0.024 0.000 1.004 48 R CB 0.370 30.660 30.300 -0.017 0.000 0.917 48 R HN 0.723 nan 8.270 nan 0.000 0.462 49 T N -2.825 111.713 114.554 -0.026 0.000 2.900 49 T HA 0.324 4.752 4.350 0.129 0.000 0.303 49 T C 0.439 175.125 174.700 -0.024 0.000 1.142 49 T CA -0.911 61.177 62.100 -0.020 0.000 1.007 49 T CB 2.342 71.201 68.868 -0.016 0.000 1.156 49 T HN -0.271 nan 8.240 nan 0.000 0.490 50 K N 1.536 121.925 120.400 -0.018 0.000 2.071 50 K HA -0.166 4.232 4.320 0.129 0.000 0.217 50 K C 2.269 178.856 176.600 -0.020 0.000 1.054 50 K CA 2.507 58.783 56.287 -0.017 0.000 0.937 50 K CB -0.756 31.736 32.500 -0.013 0.000 0.719 50 K HN 0.808 nan 8.250 nan 0.000 0.454 51 S N -0.913 114.775 115.700 -0.020 0.000 2.535 51 S HA 0.168 4.715 4.470 0.129 0.000 0.214 51 S C 0.864 175.450 174.600 -0.023 0.000 0.980 51 S CA -0.389 57.799 58.200 -0.019 0.000 0.907 51 S CB 0.123 63.314 63.200 -0.016 0.000 0.790 51 S HN 0.162 nan 8.310 nan 0.000 0.510 52 S N 2.380 118.062 115.700 -0.030 0.000 2.560 52 S HA 0.084 4.632 4.470 0.129 0.000 0.276 52 S C 1.536 176.108 174.600 -0.047 0.000 1.350 52 S CA -0.303 57.874 58.200 -0.037 0.000 1.024 52 S CB 0.431 63.602 63.200 -0.050 0.000 0.864 52 S HN 0.646 nan 8.310 nan 0.000 0.536 53 R N 2.578 123.057 120.500 -0.036 0.000 2.335 53 R HA 0.260 4.677 4.340 0.129 0.000 0.210 53 R C 0.148 176.403 176.300 -0.074 0.000 0.892 53 R CA -0.067 56.018 56.100 -0.025 0.000 1.048 53 R CB -0.320 29.997 30.300 0.028 0.000 1.067 53 R HN 0.437 nan 8.270 nan 0.000 0.524 54 R N 1.131 121.564 120.500 -0.113 0.000 2.441 54 R HA 0.424 4.842 4.340 0.129 0.000 0.284 54 R C 0.140 176.039 176.300 -0.667 0.000 1.070 54 R CA 1.461 57.387 56.100 -0.289 0.000 1.047 54 R CB 0.873 31.158 30.300 -0.024 0.000 1.016 54 R HN 0.485 nan 8.270 nan 0.000 0.477 55 G N 0.304 108.182 108.800 -1.537 0.000 2.828 55 G HA2 -0.217 3.820 3.960 0.129 0.000 0.463 55 G HA3 -0.217 3.820 3.960 0.129 0.000 0.463 55 G C -1.151 173.342 174.900 -0.678 0.000 1.394 55 G CA -0.598 43.920 45.100 -0.970 0.000 0.862 55 G HN 0.517 nan 8.290 nan 0.000 0.540 56 V N 0.830 120.569 119.914 -0.292 0.000 2.459 56 V HA 0.662 4.859 4.120 0.129 0.000 0.295 56 V C 1.083 177.137 176.094 -0.066 0.000 1.029 56 V CA 0.070 62.298 62.300 -0.120 0.000 0.874 56 V CB 1.444 33.262 31.823 -0.008 0.000 0.985 56 V HN 1.747 nan 8.190 nan 0.000 0.438 57 S N 4.336 120.013 115.700 -0.038 0.000 2.568 57 S HA 0.141 4.689 4.470 0.129 0.000 0.282 57 S C 1.117 175.723 174.600 0.010 0.000 1.338 57 S CA -0.047 58.144 58.200 -0.016 0.000 1.045 57 S CB 0.706 63.904 63.200 -0.003 0.000 0.873 57 S HN 0.753 nan 8.310 nan 0.000 0.516 58 R N 1.238 121.748 120.500 0.017 0.000 2.105 58 R HA -0.172 4.245 4.340 0.129 0.000 0.239 58 R C 2.312 178.638 176.300 0.044 0.000 1.135 58 R CA 1.921 58.045 56.100 0.040 0.000 0.967 58 R CB -0.472 29.845 30.300 0.028 0.000 0.861 58 R HN 0.963 nan 8.270 nan 0.000 0.442 59 E N 0.118 120.335 120.200 0.028 0.000 2.070 59 E HA -0.243 4.185 4.350 0.129 0.000 0.197 59 E C 1.078 177.696 176.600 0.029 0.000 1.004 59 E CA 1.964 58.381 56.400 0.028 0.000 0.805 59 E CB -0.059 29.657 29.700 0.027 0.000 0.744 59 E HN 0.353 nan 8.360 nan 0.000 0.451 60 D N 0.124 120.543 120.400 0.031 0.000 2.178 60 D HA -0.094 4.623 4.640 0.129 0.000 0.202 60 D C 1.999 178.316 176.300 0.029 0.000 0.974 60 D CA 0.858 54.874 54.000 0.027 0.000 0.841 60 D CB -0.069 40.756 40.800 0.042 0.000 0.953 60 D HN 0.343 nan 8.370 nan 0.000 0.478 61 I N 0.764 121.361 120.570 0.046 0.000 2.286 61 I HA -0.182 4.066 4.170 0.129 0.000 0.245 61 I C 2.128 178.290 176.117 0.075 0.000 1.104 61 I CA 0.947 62.280 61.300 0.054 0.000 1.397 61 I CB -0.184 37.861 38.000 0.074 0.000 1.072 61 I HN -0.047 nan 8.210 nan 0.000 0.417 62 E N 0.554 120.822 120.200 0.114 0.000 2.110 62 E HA -0.245 4.183 4.350 0.129 0.000 0.193 62 E C 2.269 178.909 176.600 0.068 0.000 0.988 62 E CA 0.841 57.329 56.400 0.146 0.000 0.804 62 E CB -0.081 29.684 29.700 0.108 0.000 0.745 62 E HN 0.331 nan 8.360 nan 0.000 0.458 63 R N 1.236 121.747 120.500 0.019 0.000 2.066 63 R HA -0.195 4.223 4.340 0.129 0.000 0.232 63 R C 2.266 178.552 176.300 -0.023 0.000 1.131 63 R CA 1.754 57.836 56.100 -0.030 0.000 0.955 63 R CB -0.079 30.156 30.300 -0.108 0.000 0.851 63 R HN 0.131 nan 8.270 nan 0.000 0.432 64 E N -0.142 120.054 120.200 -0.007 0.000 2.058 64 E HA -0.183 4.245 4.350 0.129 0.000 0.194 64 E C 1.844 178.435 176.600 -0.015 0.000 0.997 64 E CA 1.830 58.239 56.400 0.016 0.000 0.801 64 E CB 0.035 29.755 29.700 0.033 0.000 0.746 64 E HN 0.231 nan 8.360 nan 0.000 0.450 65 V N 0.612 120.508 119.914 -0.030 0.000 2.343 65 V HA -0.248 3.949 4.120 0.129 0.000 0.247 65 V C 2.447 178.519 176.094 -0.036 0.000 1.051 65 V CA 1.902 64.161 62.300 -0.068 0.000 1.036 65 V CB -0.508 31.254 31.823 -0.101 0.000 0.654 65 V HN 0.266 nan 8.190 nan 0.000 0.451 66 S N -0.065 115.636 115.700 0.001 0.000 2.348 66 S HA -0.132 4.416 4.470 0.129 0.000 0.221 66 S C 1.903 176.481 174.600 -0.037 0.000 1.033 66 S CA 1.758 59.955 58.200 -0.005 0.000 1.010 66 S CB -0.345 62.858 63.200 0.005 0.000 0.891 66 S HN 0.487 nan 8.310 nan 0.000 0.442 67 I N 1.385 121.930 120.570 -0.043 0.000 2.163 67 I HA -0.218 4.029 4.170 0.129 0.000 0.243 67 I C 2.156 178.181 176.117 -0.153 0.000 1.085 67 I CA 1.222 62.483 61.300 -0.064 0.000 1.347 67 I CB -0.481 37.518 38.000 -0.002 0.000 1.044 67 I HN 0.237 nan 8.210 nan 0.000 0.408 68 L N 0.483 121.590 121.223 -0.194 0.000 2.079 68 L HA -0.246 4.171 4.340 0.129 0.000 0.210 68 L C 2.519 179.295 176.870 -0.157 0.000 1.081 68 L CA 1.558 56.240 54.840 -0.264 0.000 0.752 68 L CB -0.518 41.418 42.059 -0.205 0.000 0.896 68 L HN 0.200 nan 8.230 nan 0.000 0.433 69 K N -0.230 120.110 120.400 -0.100 0.000 2.209 69 K HA -0.166 4.232 4.320 0.129 0.000 0.204 69 K C 1.801 178.376 176.600 -0.042 0.000 1.048 69 K CA 1.007 57.256 56.287 -0.063 0.000 0.940 69 K CB -0.014 32.461 32.500 -0.042 0.000 0.729 69 K HN 0.377 nan 8.250 nan 0.000 0.451 70 E N 0.179 120.352 120.200 -0.045 0.000 2.427 70 E HA -0.054 4.374 4.350 0.129 0.000 0.196 70 E C -0.209 176.417 176.600 0.043 0.000 1.028 70 E CA 0.242 56.634 56.400 -0.013 0.000 0.864 70 E CB 0.228 29.909 29.700 -0.032 0.000 0.813 70 E HN 0.110 nan 8.360 nan 0.000 0.514 71 I N 1.423 122.006 120.570 0.021 0.000 2.312 71 I HA 0.078 4.326 4.170 0.129 0.000 0.290 71 I C -0.624 175.532 176.117 0.066 0.000 1.008 71 I CA 0.016 61.380 61.300 0.107 0.000 1.226 71 I CB 1.338 39.309 38.000 -0.049 0.000 1.371 71 I HN -0.192 nan 8.210 nan 0.000 0.468 72 Q N 6.740 126.597 119.800 0.094 0.000 2.269 72 Q HA 0.439 4.856 4.340 0.129 0.000 0.263 72 Q C -1.635 174.190 176.000 -0.292 0.000 0.983 72 Q CA -0.658 55.110 55.803 -0.058 0.000 0.777 72 Q CB 0.973 29.705 28.738 -0.009 0.000 1.273 72 Q HN 0.698 nan 8.270 nan 0.000 0.440 73 H N 3.495 122.315 119.070 -0.416 0.000 3.121 73 H HA 0.196 4.831 4.556 0.131 0.000 0.337 73 H C -2.671 172.511 175.328 -0.243 0.000 1.198 73 H CA -1.365 54.374 56.048 -0.516 0.000 1.274 73 H CB 2.221 31.330 29.762 -1.089 0.000 1.954 73 H HN 0.407 nan 8.280 nan 0.000 0.531 74 P HA -0.041 nan 4.420 nan 0.000 0.219 74 P C 0.170 177.473 177.300 0.005 0.000 1.146 74 P CA 1.491 64.470 63.100 -0.202 0.000 0.808 74 P CB 0.237 31.774 31.700 -0.272 0.000 0.779 75 N N -1.594 117.256 118.700 0.250 0.000 2.235 75 N HA 0.135 4.953 4.740 0.129 0.000 0.209 75 N C -0.750 174.865 175.510 0.175 0.000 1.122 75 N CA -0.136 53.041 53.050 0.212 0.000 0.845 75 N CB 0.480 39.107 38.487 0.233 0.000 1.004 75 N HN -0.062 nan 8.380 nan 0.000 0.499 76 V N 0.791 120.803 119.914 0.163 0.000 2.841 76 V HA 0.329 4.526 4.120 0.129 0.000 0.310 76 V C -0.044 176.120 176.094 0.116 0.000 1.090 76 V CA -1.098 61.309 62.300 0.178 0.000 0.930 76 V CB 2.260 34.201 31.823 0.198 0.000 1.014 76 V HN -0.044 nan 8.190 nan 0.000 0.425 77 I N 3.454 124.118 120.570 0.158 0.000 2.813 77 I HA 0.292 4.540 4.170 0.129 0.000 0.287 77 I C 0.929 177.049 176.117 0.006 0.000 1.196 77 I CA 1.235 62.593 61.300 0.096 0.000 1.421 77 I CB 1.313 39.409 38.000 0.160 0.000 1.365 77 I HN 1.002 nan 8.210 nan 0.000 0.591 78 T N 4.927 119.492 114.554 0.018 0.000 2.942 78 T HA 0.631 5.059 4.350 0.129 0.000 0.289 78 T C -0.669 174.041 174.700 0.017 0.000 1.044 78 T CA -0.930 61.169 62.100 -0.003 0.000 1.023 78 T CB 1.412 70.296 68.868 0.027 0.000 1.123 78 T HN 0.438 nan 8.240 nan 0.000 0.512 79 L N 1.425 122.641 121.223 -0.010 0.000 2.282 79 L HA 0.406 4.824 4.340 0.129 0.000 0.288 79 L C 1.027 177.913 176.870 0.026 0.000 1.033 79 L CA -0.328 54.502 54.840 -0.017 0.000 0.807 79 L CB 0.873 42.882 42.059 -0.083 0.000 1.209 79 L HN 0.936 nan 8.230 nan 0.000 0.423 80 H N 3.677 122.692 119.070 -0.093 0.000 2.388 80 H HA 0.323 4.957 4.556 0.129 0.000 0.304 80 H C -0.332 174.905 175.328 -0.150 0.000 1.049 80 H CA 0.533 56.502 56.048 -0.132 0.000 1.371 80 H CB 0.849 30.414 29.762 -0.328 0.000 1.436 80 H HN 0.686 nan 8.280 nan 0.000 0.544 81 E N -0.054 119.987 120.200 -0.265 0.000 2.423 81 E HA 0.355 4.783 4.350 0.129 0.000 0.280 81 E C -1.669 174.784 176.600 -0.245 0.000 1.030 81 E CA -0.706 55.512 56.400 -0.304 0.000 0.812 81 E CB 3.321 32.874 29.700 -0.246 0.000 1.313 81 E HN -0.055 nan 8.360 nan 0.000 0.456 82 V N 1.775 121.495 119.914 -0.323 0.000 2.638 82 V HA 0.464 4.662 4.120 0.129 0.000 0.306 82 V C -1.398 174.476 176.094 -0.367 0.000 1.052 82 V CA -0.753 61.331 62.300 -0.361 0.000 0.885 82 V CB 1.070 32.507 31.823 -0.644 0.000 0.999 82 V HN 0.557 nan 8.190 nan 0.000 0.424 83 Y N 2.179 122.350 120.300 -0.215 0.000 2.621 83 Y HA 0.768 5.396 4.550 0.129 0.000 0.334 83 Y C 0.350 176.226 175.900 -0.040 0.000 1.074 83 Y CA -0.839 57.212 58.100 -0.082 0.000 1.149 83 Y CB 2.006 40.418 38.460 -0.080 0.000 1.302 83 Y HN 0.788 nan 8.280 nan 0.000 0.501 84 E N 0.286 120.622 120.200 0.226 0.000 2.430 84 E HA 0.600 5.028 4.350 0.129 0.000 0.279 84 E C -1.837 174.862 176.600 0.166 0.000 1.003 84 E CA -1.104 55.406 56.400 0.183 0.000 0.801 84 E CB 2.422 32.275 29.700 0.255 0.000 1.313 84 E HN 0.632 nan 8.360 nan 0.000 0.459 85 N N -0.034 118.748 118.700 0.136 0.000 3.316 85 N HA 0.272 5.089 4.740 0.129 0.000 0.300 85 N C -0.004 175.562 175.510 0.093 0.000 1.567 85 N CA -0.920 52.198 53.050 0.114 0.000 0.821 85 N CB 0.424 38.982 38.487 0.118 0.000 1.748 85 N HN 0.350 nan 8.380 nan 0.000 0.603 86 K N -0.847 119.598 120.400 0.075 0.000 2.283 86 K HA -0.052 4.345 4.320 0.129 0.000 0.202 86 K C 0.951 177.586 176.600 0.058 0.000 1.048 86 K CA 1.565 57.888 56.287 0.059 0.000 0.948 86 K CB -0.288 32.240 32.500 0.046 0.000 0.742 86 K HN 0.771 nan 8.250 nan 0.000 0.458 87 T N -0.590 114.006 114.554 0.071 0.000 3.014 87 T HA 0.033 4.461 4.350 0.129 0.000 0.250 87 T C -0.132 174.621 174.700 0.088 0.000 1.060 87 T CA 0.027 62.169 62.100 0.069 0.000 1.040 87 T CB 0.424 69.332 68.868 0.066 0.000 0.971 87 T HN -0.052 nan 8.240 nan 0.000 0.497 88 D N 0.309 120.775 120.400 0.109 0.000 2.661 88 D HA 0.451 5.168 4.640 0.129 0.000 0.228 88 D C -1.277 175.083 176.300 0.099 0.000 1.210 88 D CA -0.354 53.722 54.000 0.126 0.000 0.826 88 D CB 2.653 43.578 40.800 0.208 0.000 1.542 88 D HN 0.024 nan 8.370 nan 0.000 0.447 89 V N 1.580 121.531 119.914 0.063 0.000 2.472 89 V HA 0.463 4.661 4.120 0.129 0.000 0.290 89 V C 0.017 176.056 176.094 -0.092 0.000 1.037 89 V CA -0.576 61.722 62.300 -0.003 0.000 0.908 89 V CB 1.435 33.235 31.823 -0.039 0.000 0.985 89 V HN 0.349 nan 8.190 nan 0.000 0.454 90 I N 5.506 125.975 120.570 -0.170 0.000 2.390 90 I HA 0.374 4.621 4.170 0.129 0.000 0.283 90 I C -0.732 175.201 176.117 -0.306 0.000 1.016 90 I CA -0.167 60.922 61.300 -0.352 0.000 1.151 90 I CB 1.375 39.056 38.000 -0.532 0.000 1.293 90 I HN 0.326 nan 8.210 nan 0.000 0.458 91 L N 7.046 128.091 121.223 -0.297 0.000 2.265 91 L HA 0.374 4.792 4.340 0.129 0.000 0.288 91 L C -0.169 176.566 176.870 -0.225 0.000 1.058 91 L CA -0.131 54.562 54.840 -0.245 0.000 0.809 91 L CB 0.573 42.521 42.059 -0.186 0.000 1.179 91 L HN 0.370 nan 8.230 nan 0.000 0.429 92 I N 5.570 126.016 120.570 -0.206 0.000 2.281 92 I HA 0.247 4.494 4.170 0.129 0.000 0.293 92 I C 0.152 176.233 176.117 -0.061 0.000 1.085 92 I CA -0.030 61.148 61.300 -0.202 0.000 1.257 92 I CB -0.038 37.784 38.000 -0.297 0.000 1.430 92 I HN 0.447 nan 8.210 nan 0.000 0.489 93 L N 4.464 125.699 121.223 0.020 0.000 2.358 93 L HA 0.424 4.842 4.340 0.129 0.000 0.268 93 L C 0.858 177.858 176.870 0.216 0.000 1.032 93 L CA -0.905 53.988 54.840 0.089 0.000 0.805 93 L CB 1.204 43.301 42.059 0.063 0.000 1.253 93 L HN 0.513 nan 8.230 nan 0.000 0.452 94 E N 1.462 121.775 120.200 0.188 0.000 2.465 94 E HA 0.029 4.456 4.350 0.129 0.000 0.260 94 E C -0.834 175.820 176.600 0.091 0.000 0.980 94 E CA -0.600 55.894 56.400 0.156 0.000 0.927 94 E CB 0.905 30.660 29.700 0.092 0.000 0.934 94 E HN 0.303 nan 8.360 nan 0.000 0.459 95 L N 5.384 126.622 121.223 0.024 0.000 2.380 95 L HA 0.188 4.605 4.340 0.129 0.000 0.273 95 L C -1.132 175.742 176.870 0.007 0.000 1.138 95 L CA -0.063 54.783 54.840 0.010 0.000 0.832 95 L CB 1.293 43.326 42.059 -0.044 0.000 1.124 95 L HN 0.338 nan 8.230 nan 0.000 0.454 96 V N 6.057 125.987 119.914 0.027 0.000 2.376 96 V HA 0.549 4.747 4.120 0.129 0.000 0.287 96 V C 0.672 176.782 176.094 0.026 0.000 1.015 96 V CA 0.094 62.410 62.300 0.025 0.000 0.834 96 V CB 0.795 32.643 31.823 0.041 0.000 1.001 96 V HN 0.958 nan 8.190 nan 0.000 0.428 97 A N 3.198 126.028 122.820 0.017 0.000 2.348 97 A HA 0.423 4.821 4.320 0.129 0.000 0.224 97 A C 1.782 179.386 177.584 0.032 0.000 1.227 97 A CA 0.711 52.760 52.037 0.021 0.000 0.885 97 A CB 0.204 19.209 19.000 0.008 0.000 0.933 97 A HN 0.928 nan 8.150 nan 0.000 0.506 98 G N -0.432 108.389 108.800 0.035 0.000 3.233 98 G HA2 0.469 4.507 3.960 0.129 0.000 0.227 98 G HA3 0.469 4.507 3.960 0.129 0.000 0.227 98 G C 0.836 175.779 174.900 0.071 0.000 1.175 98 G CA 0.524 45.655 45.100 0.051 0.000 0.781 98 G HN 1.475 nan 8.290 nan 0.000 0.542 99 G N -0.083 108.756 108.800 0.066 0.000 2.795 99 G HA2 -0.171 3.867 3.960 0.129 0.000 0.664 99 G HA3 -0.171 3.867 3.960 0.129 0.000 0.664 99 G C -0.348 174.600 174.900 0.079 0.000 1.381 99 G CA -0.689 44.461 45.100 0.083 0.000 0.853 99 G HN 0.431 nan 8.290 nan 0.000 0.545 100 E N -0.435 119.825 120.200 0.101 0.000 2.383 100 E HA 0.287 4.714 4.350 0.129 0.000 0.264 100 E C 1.541 178.196 176.600 0.091 0.000 1.050 100 E CA -0.330 56.129 56.400 0.099 0.000 0.896 100 E CB 1.154 30.947 29.700 0.156 0.000 0.982 100 E HN 0.578 nan 8.360 nan 0.000 0.424 101 L N 3.727 124.954 121.223 0.007 0.000 2.079 101 L HA -0.185 4.232 4.340 0.129 0.000 0.210 101 L C 1.769 178.662 176.870 0.039 0.000 1.081 101 L CA 1.611 56.397 54.840 -0.090 0.000 0.752 101 L CB -0.533 41.368 42.059 -0.264 0.000 0.896 101 L HN 0.708 nan 8.230 nan 0.000 0.433 102 F N 0.694 120.621 119.950 -0.038 0.000 2.087 102 F HA -0.315 4.290 4.527 0.131 0.000 0.299 102 F C 2.144 177.966 175.800 0.037 0.000 1.100 102 F CA 2.382 60.382 58.000 -0.001 0.000 1.226 102 F CB -0.398 38.597 39.000 -0.008 0.000 0.983 102 F HN 0.256 nan 8.300 nan 0.000 0.479 103 D N -0.475 119.977 120.400 0.087 0.000 2.183 103 D HA -0.168 4.550 4.640 0.129 0.000 0.203 103 D C 2.125 178.417 176.300 -0.013 0.000 0.969 103 D CA 1.094 55.090 54.000 -0.006 0.000 0.842 103 D CB -0.706 40.174 40.800 0.133 0.000 0.957 103 D HN 0.386 nan 8.370 nan 0.000 0.484 104 F N 1.806 121.707 119.950 -0.082 0.000 2.069 104 F HA -0.173 4.432 4.527 0.130 0.000 0.298 104 F C 2.200 177.938 175.800 -0.104 0.000 1.113 104 F CA 1.260 59.224 58.000 -0.060 0.000 1.214 104 F CB -0.228 38.753 39.000 -0.031 0.000 0.978 104 F HN -0.158 nan 8.300 nan 0.000 0.474 105 L N -0.004 121.231 121.223 0.020 0.000 2.079 105 L HA -0.227 4.191 4.340 0.129 0.000 0.210 105 L C 2.778 179.511 176.870 -0.228 0.000 1.081 105 L CA 1.074 55.850 54.840 -0.106 0.000 0.752 105 L CB -1.309 40.688 42.059 -0.103 0.000 0.896 105 L HN 0.270 nan 8.230 nan 0.000 0.433 106 A N 0.695 123.325 122.820 -0.317 0.000 1.972 106 A HA -0.181 4.216 4.320 0.129 0.000 0.219 106 A C 1.497 178.956 177.584 -0.209 0.000 1.169 106 A CA 1.790 53.647 52.037 -0.300 0.000 0.635 106 A CB -0.291 18.496 19.000 -0.356 0.000 0.810 106 A HN 0.576 nan 8.150 nan 0.000 0.446 107 E N -1.348 118.721 120.200 -0.218 0.000 2.869 107 E HA 0.450 4.877 4.350 0.129 0.000 0.207 107 E C -0.144 176.315 176.600 -0.234 0.000 0.986 107 E CA -0.192 56.096 56.400 -0.187 0.000 1.131 107 E CB 0.376 29.993 29.700 -0.138 0.000 1.098 107 E HN 0.525 nan 8.360 nan 0.000 0.459 108 K N 0.397 120.627 120.400 -0.282 0.000 2.305 108 K HA 0.360 4.758 4.320 0.129 0.000 0.268 108 K C -1.293 175.194 176.600 -0.189 0.000 1.034 108 K CA -0.909 55.260 56.287 -0.198 0.000 0.879 108 K CB 1.337 33.724 32.500 -0.189 0.000 1.506 108 K HN 0.000 nan 8.250 nan 0.000 0.425 109 E N 1.086 121.203 120.200 -0.138 0.000 2.028 109 E HA 0.278 4.706 4.350 0.129 0.000 0.266 109 E C -1.675 174.872 176.600 -0.088 0.000 0.962 109 E CA -0.143 56.193 56.400 -0.108 0.000 0.784 109 E CB 0.711 30.358 29.700 -0.088 0.000 1.114 109 E HN 0.692 nan 8.360 nan 0.000 0.414 110 S N 2.695 118.344 115.700 -0.085 0.000 3.217 110 S HA -0.168 4.380 4.470 0.129 0.000 0.857 110 S C -0.578 174.009 174.600 -0.021 0.000 1.078 110 S CA -0.033 58.125 58.200 -0.071 0.000 1.169 110 S CB -0.354 62.778 63.200 -0.114 0.000 0.822 110 S HN 0.539 nan 8.310 nan 0.000 0.256 111 L N 4.252 125.488 121.223 0.022 0.000 2.352 111 L HA 0.635 5.053 4.340 0.129 0.000 0.269 111 L C 1.295 178.196 176.870 0.051 0.000 1.034 111 L CA -0.588 54.297 54.840 0.076 0.000 0.806 111 L CB 1.426 43.591 42.059 0.176 0.000 1.244 111 L HN 0.880 nan 8.230 nan 0.000 0.447 112 T N -3.176 111.410 114.554 0.053 0.000 2.856 112 T HA 0.060 4.488 4.350 0.129 0.000 0.306 112 T C 0.855 175.600 174.700 0.075 0.000 1.062 112 T CA -0.410 61.717 62.100 0.045 0.000 1.083 112 T CB 0.784 69.668 68.868 0.028 0.000 0.984 112 T HN 0.682 nan 8.240 nan 0.000 0.542 113 E N 0.498 120.757 120.200 0.097 0.000 2.160 113 E HA -0.168 4.260 4.350 0.129 0.000 0.195 113 E C 2.182 178.807 176.600 0.043 0.000 0.991 113 E CA 1.267 57.770 56.400 0.171 0.000 0.810 113 E CB 0.062 29.921 29.700 0.265 0.000 0.742 113 E HN 0.665 nan 8.360 nan 0.000 0.466 114 E N 0.847 121.041 120.200 -0.009 0.000 2.047 114 E HA -0.180 4.248 4.350 0.129 0.000 0.191 114 E C 1.932 178.475 176.600 -0.096 0.000 0.987 114 E CA 0.955 57.305 56.400 -0.083 0.000 0.799 114 E CB -0.223 29.437 29.700 -0.067 0.000 0.752 114 E HN 0.392 nan 8.360 nan 0.000 0.449 115 E N 1.065 121.243 120.200 -0.037 0.000 2.077 115 E HA -0.116 4.311 4.350 0.129 0.000 0.193 115 E C 2.085 178.711 176.600 0.044 0.000 0.989 115 E CA 0.991 57.370 56.400 -0.035 0.000 0.800 115 E CB -0.123 29.620 29.700 0.072 0.000 0.746 115 E HN 0.219 nan 8.360 nan 0.000 0.452 116 A N 1.185 124.075 122.820 0.118 0.000 1.883 116 A HA -0.218 4.180 4.320 0.129 0.000 0.217 116 A C 2.483 180.088 177.584 0.035 0.000 1.186 116 A CA 2.325 54.473 52.037 0.185 0.000 0.624 116 A CB -1.209 17.925 19.000 0.224 0.000 0.822 116 A HN 0.416 nan 8.150 nan 0.000 0.444 117 T N -2.958 111.480 114.554 -0.192 0.000 2.995 117 T HA -0.060 4.368 4.350 0.129 0.000 0.269 117 T C 1.566 176.102 174.700 -0.273 0.000 1.091 117 T CA 1.552 63.396 62.100 -0.428 0.000 1.128 117 T CB -0.149 68.259 68.868 -0.767 0.000 0.891 117 T HN 0.362 nan 8.240 nan 0.000 0.492 118 E N 0.608 120.672 120.200 -0.227 0.000 2.107 118 E HA 0.141 4.569 4.350 0.129 0.000 0.191 118 E C 1.527 177.988 176.600 -0.231 0.000 0.982 118 E CA 0.816 57.063 56.400 -0.256 0.000 0.809 118 E CB -0.550 28.958 29.700 -0.320 0.000 0.756 118 E HN 0.693 nan 8.360 nan 0.000 0.459 119 F N -0.162 119.725 119.950 -0.105 0.000 2.113 119 F HA -0.119 4.486 4.527 0.130 0.000 0.297 119 F C 2.094 177.850 175.800 -0.074 0.000 1.103 119 F CA 0.655 58.603 58.000 -0.088 0.000 1.248 119 F CB -0.162 38.798 39.000 -0.066 0.000 0.999 119 F HN 0.002 nan 8.300 nan 0.000 0.475 120 L N -0.041 121.255 121.223 0.122 0.000 2.046 120 L HA -0.244 4.174 4.340 0.129 0.000 0.208 120 L C 2.280 179.150 176.870 -0.001 0.000 1.077 120 L CA 1.467 56.338 54.840 0.051 0.000 0.747 120 L CB -0.488 41.562 42.059 -0.015 0.000 0.896 120 L HN 0.072 nan 8.230 nan 0.000 0.432 121 K N -0.527 119.828 120.400 -0.074 0.000 2.103 121 K HA -0.221 4.176 4.320 0.129 0.000 0.207 121 K C 2.154 178.750 176.600 -0.008 0.000 1.048 121 K CA 1.393 57.639 56.287 -0.069 0.000 0.930 121 K CB -0.074 32.355 32.500 -0.118 0.000 0.716 121 K HN 0.403 nan 8.250 nan 0.000 0.444 122 Q N 0.314 120.120 119.800 0.010 0.000 2.079 122 Q HA -0.106 4.312 4.340 0.129 0.000 0.200 122 Q C 2.172 178.210 176.000 0.064 0.000 0.974 122 Q CA 1.225 57.056 55.803 0.046 0.000 0.840 122 Q CB -0.109 28.658 28.738 0.048 0.000 0.898 122 Q HN 0.326 nan 8.270 nan 0.000 0.430 123 I N 0.819 121.426 120.570 0.061 0.000 2.179 123 I HA -0.303 3.945 4.170 0.129 0.000 0.242 123 I C 2.191 178.327 176.117 0.032 0.000 1.088 123 I CA 1.136 62.460 61.300 0.039 0.000 1.357 123 I CB -0.247 37.778 38.000 0.041 0.000 1.051 123 I HN 0.198 nan 8.210 nan 0.000 0.409 124 L N 0.326 121.580 121.223 0.051 0.000 2.046 124 L HA -0.230 4.188 4.340 0.129 0.000 0.208 124 L C 2.326 179.235 176.870 0.065 0.000 1.077 124 L CA 1.183 56.058 54.840 0.057 0.000 0.747 124 L CB -0.865 41.239 42.059 0.075 0.000 0.896 124 L HN 0.337 nan 8.230 nan 0.000 0.432 125 N N 0.627 119.372 118.700 0.075 0.000 2.069 125 N HA -0.148 4.670 4.740 0.129 0.000 0.191 125 N C 1.888 177.425 175.510 0.046 0.000 1.031 125 N CA 1.685 54.815 53.050 0.133 0.000 0.852 125 N CB -0.778 37.818 38.487 0.181 0.000 1.018 125 N HN 0.356 nan 8.380 nan 0.000 0.423 126 G N 0.755 109.549 108.800 -0.011 0.000 2.440 126 G HA2 -0.188 3.850 3.960 0.129 0.000 0.218 126 G HA3 -0.188 3.850 3.960 0.129 0.000 0.218 126 G C 1.681 176.540 174.900 -0.070 0.000 1.154 126 G CA 0.874 45.896 45.100 -0.129 0.000 0.767 126 G HN 0.233 nan 8.290 nan 0.000 0.552 127 V N -0.375 119.504 119.914 -0.058 0.000 2.548 127 V HA -0.093 4.104 4.120 0.129 0.000 0.249 127 V C 2.221 178.201 176.094 -0.190 0.000 1.055 127 V CA 1.329 63.521 62.300 -0.181 0.000 1.065 127 V CB -0.568 31.096 31.823 -0.265 0.000 0.681 127 V HN 0.467 nan 8.190 nan 0.000 0.462 128 Y N 0.295 120.504 120.300 -0.152 0.000 2.145 128 Y HA -0.319 4.310 4.550 0.131 0.000 0.286 128 Y C 2.436 178.327 175.900 -0.015 0.000 1.145 128 Y CA 1.807 59.869 58.100 -0.062 0.000 1.148 128 Y CB -0.705 37.756 38.460 0.002 0.000 0.981 128 Y HN 0.384 nan 8.280 nan 0.000 0.507 129 Y N 0.204 120.366 120.300 -0.230 0.000 2.081 129 Y HA -0.312 4.316 4.550 0.131 0.000 0.280 129 Y C 2.191 177.993 175.900 -0.164 0.000 1.163 129 Y CA 2.334 60.264 58.100 -0.282 0.000 1.135 129 Y CB -0.698 37.482 38.460 -0.467 0.000 0.970 129 Y HN 0.160 nan 8.280 nan 0.000 0.498 130 L N -1.003 120.188 121.223 -0.054 0.000 2.017 130 L HA -0.273 4.145 4.340 0.129 0.000 0.208 130 L C 2.413 179.292 176.870 0.015 0.000 1.073 130 L CA 1.587 56.423 54.840 -0.007 0.000 0.745 130 L CB -0.780 41.393 42.059 0.191 0.000 0.894 130 L HN 0.278 nan 8.230 nan 0.000 0.432 131 H N -0.897 118.102 119.070 -0.118 0.000 2.423 131 H HA -0.054 4.582 4.556 0.133 0.000 0.297 131 H C 2.583 177.807 175.328 -0.174 0.000 1.075 131 H CA 0.953 56.937 56.048 -0.107 0.000 1.342 131 H CB -0.231 29.510 29.762 -0.036 0.000 1.395 131 H HN 0.163 nan 8.280 nan 0.000 0.530 132 S N -0.010 115.588 115.700 -0.170 0.000 2.400 132 S HA -0.070 4.478 4.470 0.129 0.000 0.232 132 S C 1.826 176.284 174.600 -0.236 0.000 1.025 132 S CA 0.764 58.798 58.200 -0.277 0.000 0.993 132 S CB -0.122 62.799 63.200 -0.464 0.000 0.808 132 S HN 0.312 nan 8.310 nan 0.000 0.478 133 L N 1.093 122.157 121.223 -0.265 0.000 2.611 133 L HA 0.187 4.605 4.340 0.129 0.000 0.229 133 L C 0.321 177.108 176.870 -0.140 0.000 1.137 133 L CA -0.009 54.693 54.840 -0.230 0.000 0.901 133 L CB -0.139 41.731 42.059 -0.316 0.000 1.098 133 L HN 0.114 nan 8.230 nan 0.000 0.456 134 Q N -0.106 119.625 119.800 -0.114 0.000 2.494 134 Q HA -0.189 4.228 4.340 0.129 0.000 0.266 134 Q C -0.250 175.700 176.000 -0.083 0.000 1.053 134 Q CA 1.054 56.796 55.803 -0.101 0.000 1.029 134 Q CB -1.972 26.708 28.738 -0.096 0.000 1.423 134 Q HN 0.485 nan 8.270 nan 0.000 0.516 135 I N 0.578 121.119 120.570 -0.049 0.000 2.315 135 I HA 0.442 4.689 4.170 0.129 0.000 0.291 135 I C 0.603 176.704 176.117 -0.026 0.000 1.006 135 I CA -0.325 60.972 61.300 -0.005 0.000 1.265 135 I CB 1.557 39.598 38.000 0.069 0.000 1.387 135 I HN 0.147 nan 8.210 nan 0.000 0.475 136 A N 5.459 128.152 122.820 -0.212 0.000 2.290 136 A HA 0.255 4.653 4.320 0.129 0.000 0.310 136 A C 0.768 178.106 177.584 -0.411 0.000 1.202 136 A CA -0.362 51.373 52.037 -0.504 0.000 0.837 136 A CB 0.295 18.509 19.000 -1.309 0.000 1.139 136 A HN 0.881 nan 8.150 nan 0.000 0.509 137 H N 2.259 121.160 119.070 -0.283 0.000 2.372 137 H HA -0.084 4.552 4.556 0.133 0.000 0.301 137 H C 0.044 175.339 175.328 -0.056 0.000 1.065 137 H CA 2.058 57.998 56.048 -0.180 0.000 1.364 137 H CB -0.026 29.621 29.762 -0.192 0.000 1.406 137 H HN 0.803 nan 8.280 nan 0.000 0.521 138 F N -0.180 119.871 119.950 0.167 0.000 2.871 138 F HA -0.217 4.380 4.527 0.116 0.000 0.326 138 F C 0.367 176.219 175.800 0.086 0.000 0.675 138 F CA 1.280 59.329 58.000 0.082 0.000 1.188 138 F CB -1.662 37.356 39.000 0.031 0.000 1.567 138 F HN 0.308 nan 8.300 nan 0.000 0.325 139 D N 0.526 121.165 120.400 0.398 0.000 2.865 139 D HA 0.307 5.024 4.640 0.129 0.000 0.347 139 D C -0.136 176.281 176.300 0.196 0.000 1.498 139 D CA 0.011 54.162 54.000 0.251 0.000 0.787 139 D CB 0.044 40.914 40.800 0.116 0.000 1.190 139 D HN 0.102 nan 8.370 nan 0.000 0.445 140 L N 1.930 123.213 121.223 0.099 0.000 2.361 140 L HA 0.301 4.719 4.340 0.129 0.000 0.278 140 L C 0.515 177.253 176.870 -0.220 0.000 1.113 140 L CA 0.424 55.167 54.840 -0.162 0.000 0.849 140 L CB 0.328 42.305 42.059 -0.138 0.000 1.155 140 L HN 0.046 nan 8.230 nan 0.000 0.452 141 K N 2.202 122.381 120.400 -0.368 0.000 2.642 141 K HA 0.386 4.784 4.320 0.129 0.000 0.290 141 K C -2.853 173.491 176.600 -0.426 0.000 1.006 141 K CA -1.538 54.298 56.287 -0.752 0.000 0.869 141 K CB 1.272 32.989 32.500 -1.304 0.000 1.499 141 K HN -0.113 nan 8.250 nan 0.000 0.403 142 P HA -0.286 nan 4.420 nan 0.000 0.216 142 P C 0.945 178.233 177.300 -0.021 0.000 1.150 142 P CA 1.875 64.931 63.100 -0.074 0.000 0.843 142 P CB 0.069 31.835 31.700 0.110 0.000 0.787 143 E N -0.826 119.325 120.200 -0.082 0.000 2.204 143 E HA -0.171 4.256 4.350 0.129 0.000 0.195 143 E C 0.860 177.415 176.600 -0.074 0.000 0.990 143 E CA 1.012 57.362 56.400 -0.084 0.000 0.821 143 E CB -0.803 28.761 29.700 -0.228 0.000 0.750 143 E HN 0.167 nan 8.360 nan 0.000 0.477 144 N N 0.707 119.338 118.700 -0.115 0.000 2.295 144 N HA 0.141 4.959 4.740 0.129 0.000 0.221 144 N C -0.750 174.709 175.510 -0.085 0.000 1.129 144 N CA 0.224 53.227 53.050 -0.079 0.000 0.836 144 N CB 0.606 39.052 38.487 -0.068 0.000 1.040 144 N HN 0.217 nan 8.380 nan 0.000 0.494 145 I N 1.514 122.038 120.570 -0.075 0.000 2.448 145 I HA 0.335 4.583 4.170 0.129 0.000 0.281 145 I C -0.250 175.841 176.117 -0.042 0.000 1.027 145 I CA -0.141 61.117 61.300 -0.069 0.000 1.111 145 I CB 0.952 38.885 38.000 -0.112 0.000 1.236 145 I HN -0.207 nan 8.210 nan 0.000 0.452 146 M N 5.775 125.371 119.600 -0.006 0.000 2.578 146 M HA 0.545 5.103 4.480 0.129 0.000 0.321 146 M C -0.661 175.644 176.300 0.009 0.000 1.182 146 M CA -1.016 54.290 55.300 0.010 0.000 0.965 146 M CB 2.459 35.079 32.600 0.034 0.000 1.694 146 M HN 0.160 nan 8.290 nan 0.000 0.461 147 L N 1.662 122.888 121.223 0.005 0.000 2.309 147 L HA 0.363 4.780 4.340 0.129 0.000 0.282 147 L C 1.270 178.147 176.870 0.011 0.000 1.036 147 L CA 0.097 54.939 54.840 0.003 0.000 0.806 147 L CB 0.927 42.966 42.059 -0.032 0.000 1.220 147 L HN 0.699 nan 8.230 nan 0.000 0.429 148 L N 0.750 121.976 121.223 0.005 0.000 2.056 148 L HA -0.028 4.390 4.340 0.129 0.000 0.207 148 L C 0.254 177.126 176.870 0.002 0.000 1.078 148 L CA 1.284 56.124 54.840 0.000 0.000 0.749 148 L CB 0.085 42.138 42.059 -0.010 0.000 0.901 148 L HN 0.662 nan 8.230 nan 0.000 0.433 149 D N -1.274 119.127 120.400 0.000 0.000 2.736 149 D HA 0.083 4.800 4.640 0.129 0.000 0.243 149 D C 0.498 176.815 176.300 0.029 0.000 1.304 149 D CA -0.397 53.611 54.000 0.013 0.000 0.934 149 D CB 1.501 42.303 40.800 0.002 0.000 1.382 149 D HN 0.080 nan 8.370 nan 0.000 0.571 150 R N 2.777 123.321 120.500 0.073 0.000 2.276 150 R HA 0.065 4.483 4.340 0.129 0.000 0.203 150 R C -0.200 176.218 176.300 0.198 0.000 1.017 150 R CA 0.422 56.615 56.100 0.156 0.000 1.010 150 R CB 0.038 30.482 30.300 0.242 0.000 0.900 150 R HN 0.135 nan 8.270 nan 0.000 0.469 151 N N 1.655 120.421 118.700 0.110 0.000 2.268 151 N HA 0.048 4.866 4.740 0.129 0.000 0.204 151 N C 0.230 175.778 175.510 0.064 0.000 1.124 151 N CA 0.273 53.377 53.050 0.091 0.000 0.838 151 N CB 1.180 39.700 38.487 0.055 0.000 0.994 151 N HN 0.170 nan 8.380 nan 0.000 0.489 152 V N -1.153 118.793 119.914 0.053 0.000 2.713 152 V HA 0.454 4.652 4.120 0.129 0.000 0.307 152 V C -1.260 174.847 176.094 0.021 0.000 1.052 152 V CA -1.507 60.803 62.300 0.017 0.000 0.967 152 V CB 1.596 33.410 31.823 -0.016 0.000 1.019 152 V HN -0.178 nan 8.190 nan 0.000 0.459 153 P HA -0.007 nan 4.420 nan 0.000 0.219 153 P C 0.190 177.451 177.300 -0.065 0.000 1.150 153 P CA 1.112 64.208 63.100 -0.008 0.000 0.814 153 P CB 0.181 31.869 31.700 -0.021 0.000 0.787 154 K N 0.813 121.142 120.400 -0.118 0.000 2.762 154 K HA 0.315 4.713 4.320 0.129 0.000 0.180 154 K C -2.520 173.932 176.600 -0.247 0.000 1.067 154 K CA -1.798 54.352 56.287 -0.227 0.000 0.973 154 K CB 1.045 33.428 32.500 -0.196 0.000 1.290 154 K HN 0.125 nan 8.250 nan 0.000 0.604 155 P HA 0.009 nan 4.420 nan 0.000 0.268 155 P C -0.664 176.537 177.300 -0.166 0.000 1.208 155 P CA -0.149 62.837 63.100 -0.190 0.000 0.777 155 P CB 0.692 32.279 31.700 -0.187 0.000 0.875 156 R N 2.177 122.629 120.500 -0.080 0.000 2.393 156 R HA 0.520 4.938 4.340 0.129 0.000 0.310 156 R C 0.250 176.553 176.300 0.005 0.000 0.968 156 R CA -0.872 55.200 56.100 -0.046 0.000 0.867 156 R CB 0.647 30.919 30.300 -0.046 0.000 1.124 156 R HN 0.494 nan 8.270 nan 0.000 0.450 157 I N -1.753 118.840 120.570 0.039 0.000 2.707 157 I HA 0.573 4.821 4.170 0.129 0.000 0.309 157 I C -0.435 175.715 176.117 0.054 0.000 1.001 157 I CA -0.617 60.720 61.300 0.062 0.000 1.129 157 I CB 1.556 39.621 38.000 0.109 0.000 1.308 157 I HN 0.306 nan 8.210 nan 0.000 0.466 158 K N 4.393 124.824 120.400 0.053 0.000 2.427 158 K HA 0.593 4.991 4.320 0.129 0.000 0.252 158 K C -1.287 175.357 176.600 0.074 0.000 0.931 158 K CA -0.660 55.672 56.287 0.074 0.000 0.793 158 K CB 2.403 34.948 32.500 0.075 0.000 1.211 158 K HN 0.589 nan 8.250 nan 0.000 0.426 159 I N 4.973 125.602 120.570 0.098 0.000 2.496 159 I HA 0.182 4.430 4.170 0.129 0.000 0.285 159 I C 0.519 176.770 176.117 0.223 0.000 1.080 159 I CA -0.179 61.163 61.300 0.070 0.000 1.404 159 I CB 0.303 38.311 38.000 0.014 0.000 1.403 159 I HN 0.528 nan 8.210 nan 0.000 0.539 160 I N 1.745 122.406 120.570 0.152 0.000 3.436 160 I HA 0.637 4.885 4.170 0.129 0.000 0.300 160 I C -0.546 175.674 176.117 0.173 0.000 1.131 160 I CA -0.820 60.630 61.300 0.250 0.000 1.001 160 I CB 1.579 39.670 38.000 0.152 0.000 1.305 160 I HN 0.527 nan 8.210 nan 0.000 0.494 161 D N 0.705 121.223 120.400 0.196 0.000 3.437 161 D HA -0.220 4.497 4.640 0.129 0.000 0.243 161 D C -0.665 175.521 176.300 -0.189 0.000 1.104 161 D CA 0.592 54.634 54.000 0.070 0.000 1.009 161 D CB -0.974 39.848 40.800 0.036 0.000 0.937 161 D HN 0.557 nan 8.370 nan 0.000 0.417 162 F N 0.255 120.174 119.950 -0.051 0.000 2.676 162 F HA 0.345 4.946 4.527 0.124 0.000 0.300 162 F C 2.321 178.055 175.800 -0.110 0.000 1.160 162 F CA 0.359 58.269 58.000 -0.150 0.000 1.401 162 F CB 0.355 39.315 39.000 -0.067 0.000 1.037 162 F HN 0.368 nan 8.300 nan 0.000 0.522 163 G N -0.241 108.559 108.800 0.000 0.000 2.471 163 G HA2 -0.127 3.910 3.960 0.129 0.000 0.219 163 G HA3 -0.127 3.910 3.960 0.129 0.000 0.219 163 G C 1.403 176.333 174.900 0.049 0.000 1.125 163 G CA 0.557 45.681 45.100 0.039 0.000 0.775 163 G HN 0.424 nan 8.290 nan 0.000 0.548 164 L N 0.041 121.277 121.223 0.023 0.000 2.766 164 L HA 0.402 4.819 4.340 0.129 0.000 0.242 164 L C 1.488 178.547 176.870 0.315 0.000 1.136 164 L CA -0.449 54.490 54.840 0.166 0.000 0.933 164 L CB 0.328 42.487 42.059 0.166 0.000 1.241 164 L HN 0.162 nan 8.230 nan 0.000 0.522 165 A N -0.039 122.838 122.820 0.094 0.000 2.483 165 A HA 0.252 4.650 4.320 0.129 0.000 0.238 165 A C -0.427 177.258 177.584 0.169 0.000 1.070 165 A CA 0.584 52.691 52.037 0.117 0.000 0.770 165 A CB -0.005 19.061 19.000 0.110 0.000 1.008 165 A HN 0.307 nan 8.150 nan 0.000 0.497 166 H N 1.151 120.290 119.070 0.115 0.000 2.894 166 H HA 0.223 4.833 4.556 0.090 0.000 0.367 166 H C -0.680 174.680 175.328 0.053 0.000 1.144 166 H CA -0.941 55.196 56.048 0.147 0.000 1.180 166 H CB 1.638 31.594 29.762 0.323 0.000 1.758 166 H HN 0.591 nan 8.280 nan 0.000 0.541 167 K N 2.760 123.235 120.400 0.126 0.000 2.368 167 K HA 0.161 4.558 4.320 0.129 0.000 0.282 167 K C -0.110 176.542 176.600 0.088 0.000 1.035 167 K CA -0.387 55.935 56.287 0.058 0.000 0.973 167 K CB 0.638 33.149 32.500 0.018 0.000 0.957 167 K HN 0.407 nan 8.250 nan 0.000 0.474 168 I N 4.472 125.057 120.570 0.025 0.000 2.347 168 I HA 0.063 4.310 4.170 0.129 0.000 0.283 168 I C 0.866 176.959 176.117 -0.040 0.000 1.058 168 I CA -0.236 61.088 61.300 0.040 0.000 1.202 168 I CB 0.773 38.782 38.000 0.015 0.000 1.386 168 I HN 0.456 nan 8.210 nan 0.000 0.475 169 D N 4.200 124.542 120.400 -0.097 0.000 2.249 169 D HA -0.023 4.694 4.640 0.129 0.000 0.205 169 D C 1.128 177.126 176.300 -0.504 0.000 0.962 169 D CA 1.527 55.306 54.000 -0.367 0.000 0.860 169 D CB 0.354 40.795 40.800 -0.598 0.000 0.955 169 D HN 0.432 nan 8.370 nan 0.000 0.505 170 F N -0.550 119.415 119.950 0.024 0.000 2.668 170 F HA 0.319 4.901 4.527 0.091 0.000 0.301 170 F C 1.764 177.570 175.800 0.011 0.000 1.106 170 F CA -0.141 57.869 58.000 0.017 0.000 1.289 170 F CB 1.031 40.044 39.000 0.022 0.000 1.006 170 F HN -0.040 nan 8.300 nan 0.000 0.535 171 G N 1.475 110.342 108.800 0.111 0.000 2.267 171 G HA2 -0.359 3.678 3.960 0.129 0.000 0.257 171 G HA3 -0.359 3.678 3.960 0.129 0.000 0.257 171 G C 0.018 174.970 174.900 0.087 0.000 0.998 171 G CA 0.470 45.614 45.100 0.075 0.000 0.620 171 G HN 0.646 nan 8.290 nan 0.000 0.529 172 N N -0.740 118.043 118.700 0.139 0.000 2.710 172 N HA 0.585 5.402 4.740 0.129 0.000 0.257 172 N C -1.065 174.555 175.510 0.183 0.000 1.327 172 N CA -0.196 52.935 53.050 0.134 0.000 0.861 172 N CB 1.438 39.972 38.487 0.079 0.000 1.532 172 N HN 0.571 nan 8.380 nan 0.000 0.499 173 E N -0.402 119.910 120.200 0.186 0.000 2.359 173 E HA 0.580 5.007 4.350 0.129 0.000 0.266 173 E C -1.731 175.000 176.600 0.218 0.000 0.920 173 E CA -0.885 55.632 56.400 0.196 0.000 0.788 173 E CB 1.417 31.229 29.700 0.187 0.000 1.279 173 E HN 0.509 nan 8.360 nan 0.000 0.438 174 F N 1.034 120.977 119.950 -0.011 0.000 2.576 174 F HA 0.446 5.034 4.527 0.103 0.000 0.365 174 F C -0.120 175.661 175.800 -0.031 0.000 1.506 174 F CA -0.645 57.336 58.000 -0.032 0.000 1.113 174 F CB 0.521 39.512 39.000 -0.015 0.000 1.293 174 F HN 0.579 nan 8.300 nan 0.000 0.540 175 K N 0.182 120.499 120.400 -0.138 0.000 2.367 175 K HA 0.155 4.552 4.320 0.129 0.000 0.194 175 K C 0.023 176.497 176.600 -0.211 0.000 1.027 175 K CA 0.074 56.269 56.287 -0.154 0.000 1.075 175 K CB 0.145 32.598 32.500 -0.077 0.000 0.845 175 K HN 0.208 nan 8.250 nan 0.000 0.529 176 N N 1.109 119.642 118.700 -0.279 0.000 2.814 176 N HA -0.151 4.667 4.740 0.129 0.000 0.247 176 N C -0.737 174.714 175.510 -0.098 0.000 1.089 176 N CA 0.573 53.508 53.050 -0.191 0.000 0.682 176 N CB -1.825 36.581 38.487 -0.135 0.000 0.970 176 N HN 0.196 nan 8.380 nan 0.000 0.554 177 I N -0.403 120.009 120.570 -0.263 0.000 2.823 177 I HA 0.414 4.661 4.170 0.129 0.000 0.290 177 I C 0.249 176.274 176.117 -0.154 0.000 1.091 177 I CA -0.074 61.080 61.300 -0.242 0.000 1.365 177 I CB 0.454 38.107 38.000 -0.578 0.000 1.427 177 I HN 0.085 nan 8.210 nan 0.000 0.583 178 F N 2.121 121.944 119.950 -0.212 0.000 2.749 178 F HA 0.467 5.067 4.527 0.122 0.000 0.339 178 F C 0.186 175.916 175.800 -0.117 0.000 1.211 178 F CA -0.537 57.337 58.000 -0.210 0.000 1.099 178 F CB 1.014 39.888 39.000 -0.210 0.000 1.359 178 F HN 0.457 nan 8.300 nan 0.000 0.549 179 G N 1.851 110.662 108.800 0.019 0.000 2.975 179 G HA2 0.363 4.401 3.960 0.129 0.000 0.159 179 G HA3 0.363 4.401 3.960 0.129 0.000 0.159 179 G C -0.600 174.401 174.900 0.169 0.000 1.525 179 G CA -0.370 44.790 45.100 0.099 0.000 1.075 179 G HN 0.428 nan 8.290 nan 0.000 0.574 180 T N 2.417 117.065 114.554 0.156 0.000 2.749 180 T HA 0.344 4.771 4.350 0.129 0.000 0.295 180 T C -1.528 173.288 174.700 0.192 0.000 0.936 180 T CA -0.792 61.427 62.100 0.198 0.000 1.060 180 T CB 1.954 70.980 68.868 0.264 0.000 0.904 180 T HN 0.070 nan 8.240 nan 0.000 0.500 181 P HA -0.191 nan 4.420 nan 0.000 0.216 181 P C 1.419 178.723 177.300 0.005 0.000 1.154 181 P CA 0.964 64.108 63.100 0.074 0.000 0.865 181 P CB 0.243 31.986 31.700 0.073 0.000 0.789 182 E N -1.609 118.580 120.200 -0.019 0.000 2.219 182 E HA -0.197 4.231 4.350 0.129 0.000 0.198 182 E C 0.880 177.199 176.600 -0.470 0.000 0.998 182 E CA 1.119 57.356 56.400 -0.270 0.000 0.818 182 E CB -0.346 29.090 29.700 -0.440 0.000 0.741 182 E HN 0.266 nan 8.360 nan 0.000 0.477 183 F N -0.326 119.696 119.950 0.119 0.000 2.706 183 F HA 0.150 4.754 4.527 0.128 0.000 0.308 183 F C 0.421 176.308 175.800 0.144 0.000 1.095 183 F CA -0.530 57.567 58.000 0.161 0.000 1.244 183 F CB 0.744 39.814 39.000 0.116 0.000 1.063 183 F HN -0.142 nan 8.300 nan 0.000 0.582 184 V N -0.267 119.689 119.914 0.070 0.000 2.732 184 V HA 0.772 4.970 4.120 0.129 0.000 0.297 184 V C 0.400 176.177 176.094 -0.528 0.000 1.060 184 V CA -1.422 60.760 62.300 -0.197 0.000 1.038 184 V CB 0.638 32.188 31.823 -0.454 0.000 1.003 184 V HN 0.091 nan 8.190 nan 0.000 0.481 185 A N 4.156 126.531 122.820 -0.741 0.000 2.313 185 A HA 0.643 5.040 4.320 0.129 0.000 0.261 185 A C -1.216 175.697 177.584 -1.118 0.000 1.090 185 A CA -1.403 49.763 52.037 -1.453 0.000 0.807 185 A CB 0.076 18.606 19.000 -0.784 0.000 1.055 185 A HN 0.772 nan 8.150 nan 0.000 0.492 186 P HA -0.193 nan 4.420 nan 0.000 0.218 186 P C 1.230 178.241 177.300 -0.482 0.000 1.148 186 P CA 1.606 64.272 63.100 -0.724 0.000 0.822 186 P CB 0.120 31.458 31.700 -0.603 0.000 0.784 187 E N 0.007 119.950 120.200 -0.429 0.000 2.150 187 E HA -0.141 4.287 4.350 0.129 0.000 0.193 187 E C 1.965 178.361 176.600 -0.340 0.000 0.985 187 E CA 1.130 57.360 56.400 -0.284 0.000 0.814 187 E CB -1.199 28.388 29.700 -0.189 0.000 0.752 187 E HN 0.287 nan 8.360 nan 0.000 0.466 188 I N 1.348 121.620 120.570 -0.496 0.000 2.202 188 I HA -0.222 4.025 4.170 0.129 0.000 0.242 188 I C 2.628 178.233 176.117 -0.854 0.000 1.091 188 I CA 0.874 61.757 61.300 -0.695 0.000 1.368 188 I CB -0.315 37.183 38.000 -0.837 0.000 1.058 188 I HN -0.052 nan 8.210 nan 0.000 0.410 189 V N 1.265 120.744 119.914 -0.724 0.000 2.324 189 V HA -0.306 3.891 4.120 0.129 0.000 0.250 189 V C 1.470 177.417 176.094 -0.244 0.000 1.060 189 V CA 2.293 64.320 62.300 -0.455 0.000 1.042 189 V CB -0.986 30.636 31.823 -0.334 0.000 0.650 189 V HN 0.480 nan 8.190 nan 0.000 0.450 190 N N -1.469 117.116 118.700 -0.192 0.000 2.383 190 N HA 0.107 4.925 4.740 0.129 0.000 0.192 190 N C -0.224 175.399 175.510 0.187 0.000 1.141 190 N CA -0.049 53.021 53.050 0.033 0.000 0.851 190 N CB -0.016 38.459 38.487 -0.019 0.000 0.976 190 N HN 0.532 nan 8.380 nan 0.000 0.465 191 Y N -1.026 119.282 120.300 0.014 0.000 3.689 191 Y HA -0.260 4.362 4.550 0.120 0.000 0.221 191 Y C 0.242 176.246 175.900 0.174 0.000 1.247 191 Y CA 0.127 58.267 58.100 0.067 0.000 1.671 191 Y CB -2.277 36.232 38.460 0.082 0.000 1.521 191 Y HN 0.132 nan 8.280 nan 0.000 0.632 192 E N 0.642 120.931 120.200 0.148 0.000 2.345 192 E HA 0.376 4.804 4.350 0.129 0.000 0.259 192 E C -2.161 174.541 176.600 0.169 0.000 1.117 192 E CA -2.060 54.415 56.400 0.125 0.000 0.913 192 E CB 0.470 30.164 29.700 -0.009 0.000 1.057 192 E HN -0.112 nan 8.360 nan 0.000 0.432 193 P HA 0.034 nan 4.420 nan 0.000 0.266 193 P C -0.914 176.417 177.300 0.051 0.000 1.195 193 P CA 0.499 63.653 63.100 0.090 0.000 0.768 193 P CB 0.409 32.057 31.700 -0.086 0.000 0.838 194 L N 2.132 123.398 121.223 0.071 0.000 2.342 194 L HA 0.820 5.238 4.340 0.129 0.000 0.271 194 L C 0.859 177.850 176.870 0.202 0.000 1.008 194 L CA -0.349 54.531 54.840 0.067 0.000 0.818 194 L CB 2.184 44.165 42.059 -0.130 0.000 1.296 194 L HN 0.507 nan 8.230 nan 0.000 0.427 195 G N 0.760 109.688 108.800 0.214 0.000 3.021 195 G HA2 0.442 4.479 3.960 0.129 0.000 0.290 195 G HA3 0.442 4.479 3.960 0.129 0.000 0.290 195 G C 0.352 175.270 174.900 0.030 0.000 1.291 195 G CA -0.694 44.485 45.100 0.131 0.000 0.834 195 G HN 0.481 nan 8.290 nan 0.000 0.564 196 L N 0.240 121.372 121.223 -0.152 0.000 2.191 196 L HA -0.001 4.417 4.340 0.129 0.000 0.212 196 L C 2.459 179.254 176.870 -0.126 0.000 1.103 196 L CA 0.852 55.447 54.840 -0.409 0.000 0.769 196 L CB -0.130 41.495 42.059 -0.723 0.000 0.908 196 L HN 0.388 nan 8.230 nan 0.000 0.438 197 E N 0.487 120.691 120.200 0.006 0.000 2.338 197 E HA -0.128 4.300 4.350 0.129 0.000 0.197 197 E C 2.245 178.938 176.600 0.154 0.000 1.007 197 E CA 1.008 57.466 56.400 0.098 0.000 0.849 197 E CB 0.019 29.768 29.700 0.082 0.000 0.774 197 E HN 0.480 nan 8.360 nan 0.000 0.506 198 A N 1.506 124.422 122.820 0.159 0.000 1.930 198 A HA -0.181 4.217 4.320 0.129 0.000 0.217 198 A C 1.758 179.492 177.584 0.251 0.000 1.175 198 A CA 1.460 53.611 52.037 0.191 0.000 0.627 198 A CB -0.194 18.976 19.000 0.283 0.000 0.815 198 A HN 0.042 nan 8.150 nan 0.000 0.443 199 D N -0.424 120.117 120.400 0.235 0.000 2.178 199 D HA -0.125 4.593 4.640 0.129 0.000 0.201 199 D C 1.921 178.359 176.300 0.230 0.000 0.980 199 D CA 1.093 55.236 54.000 0.238 0.000 0.842 199 D CB -0.241 40.732 40.800 0.290 0.000 0.948 199 D HN 0.284 nan 8.370 nan 0.000 0.472 200 M N -0.626 119.120 119.600 0.243 0.000 2.175 200 M HA -0.113 4.445 4.480 0.129 0.000 0.264 200 M C 2.125 178.528 176.300 0.171 0.000 1.063 200 M CA 0.678 56.084 55.300 0.176 0.000 1.119 200 M CB -1.190 31.500 32.600 0.150 0.000 1.377 200 M HN 0.305 nan 8.290 nan 0.000 0.415 201 W N 1.704 123.028 121.300 0.039 0.000 2.333 201 W HA -0.184 4.556 4.660 0.134 0.000 0.316 201 W C 2.034 178.588 176.519 0.058 0.000 1.215 201 W CA 1.991 59.347 57.345 0.018 0.000 1.278 201 W CB -0.617 28.834 29.460 -0.014 0.000 1.154 201 W HN 0.229 nan 8.180 nan 0.000 0.486 202 S N 1.353 117.305 115.700 0.419 0.000 2.383 202 S HA -0.230 4.317 4.470 0.129 0.000 0.229 202 S C 1.852 176.579 174.600 0.211 0.000 1.030 202 S CA 1.825 60.239 58.200 0.357 0.000 1.002 202 S CB -0.636 62.750 63.200 0.309 0.000 0.829 202 S HN 0.292 nan 8.310 nan 0.000 0.467 203 I N 1.576 122.235 120.570 0.148 0.000 2.208 203 I HA -0.180 4.068 4.170 0.129 0.000 0.245 203 I C 2.705 178.899 176.117 0.129 0.000 1.097 203 I CA 1.217 62.598 61.300 0.135 0.000 1.363 203 I CB -0.854 37.224 38.000 0.130 0.000 1.051 203 I HN 0.388 nan 8.210 nan 0.000 0.413 204 G N 0.274 109.073 108.800 -0.003 0.000 2.440 204 G HA2 -0.190 3.848 3.960 0.129 0.000 0.218 204 G HA3 -0.190 3.848 3.960 0.129 0.000 0.218 204 G C 1.701 176.561 174.900 -0.065 0.000 1.154 204 G CA 0.909 45.955 45.100 -0.089 0.000 0.767 204 G HN 0.254 nan 8.290 nan 0.000 0.552 205 V N 1.056 120.913 119.914 -0.095 0.000 2.307 205 V HA -0.127 4.071 4.120 0.129 0.000 0.245 205 V C 2.785 178.991 176.094 0.186 0.000 1.045 205 V CA 1.502 63.787 62.300 -0.026 0.000 1.024 205 V CB -0.385 31.474 31.823 0.060 0.000 0.651 205 V HN 0.388 nan 8.190 nan 0.000 0.449 206 I N 0.112 120.847 120.570 0.276 0.000 2.208 206 I HA -0.279 3.969 4.170 0.129 0.000 0.245 206 I C 2.511 178.776 176.117 0.246 0.000 1.097 206 I CA 1.989 63.455 61.300 0.277 0.000 1.363 206 I CB -0.611 37.504 38.000 0.192 0.000 1.051 206 I HN 0.338 nan 8.210 nan 0.000 0.413 207 T N -0.393 114.319 114.554 0.263 0.000 2.777 207 T HA -0.237 4.191 4.350 0.129 0.000 0.266 207 T C 1.764 176.654 174.700 0.316 0.000 1.040 207 T CA 1.341 63.629 62.100 0.314 0.000 1.141 207 T CB -0.452 68.671 68.868 0.424 0.000 0.868 207 T HN 0.326 nan 8.240 nan 0.000 0.444 208 Y N 1.653 122.052 120.300 0.166 0.000 2.128 208 Y HA -0.119 4.509 4.550 0.130 0.000 0.284 208 Y C 2.011 178.018 175.900 0.179 0.000 1.154 208 Y CA 0.959 59.192 58.100 0.222 0.000 1.149 208 Y CB -0.489 37.999 38.460 0.047 0.000 0.976 208 Y HN 0.180 nan 8.280 nan 0.000 0.505 209 I N -0.604 120.189 120.570 0.372 0.000 2.252 209 I HA -0.323 3.925 4.170 0.129 0.000 0.245 209 I C 2.319 178.498 176.117 0.105 0.000 1.102 209 I CA 1.104 62.539 61.300 0.226 0.000 1.385 209 I CB -0.433 37.709 38.000 0.237 0.000 1.064 209 I HN 0.244 nan 8.210 nan 0.000 0.414 210 L N 0.196 121.499 121.223 0.134 0.000 2.042 210 L HA -0.236 4.181 4.340 0.129 0.000 0.210 210 L C 2.460 179.369 176.870 0.065 0.000 1.076 210 L CA 1.483 56.386 54.840 0.104 0.000 0.749 210 L CB -0.444 41.709 42.059 0.158 0.000 0.893 210 L HN 0.288 nan 8.230 nan 0.000 0.432 211 L N -1.086 120.167 121.223 0.051 0.000 2.240 211 L HA -0.091 4.327 4.340 0.129 0.000 0.211 211 L C 2.353 179.051 176.870 -0.287 0.000 1.106 211 L CA 1.260 56.068 54.840 -0.053 0.000 0.793 211 L CB -0.221 41.848 42.059 0.017 0.000 0.927 211 L HN 0.377 nan 8.230 nan 0.000 0.446 212 S N -2.405 113.082 115.700 -0.354 0.000 2.589 212 S HA 0.226 4.774 4.470 0.129 0.000 0.235 212 S C 1.537 175.861 174.600 -0.460 0.000 1.051 212 S CA 0.402 58.257 58.200 -0.575 0.000 0.978 212 S CB 0.993 63.698 63.200 -0.826 0.000 0.929 212 S HN 0.367 nan 8.310 nan 0.000 0.523 213 G N 1.354 110.000 108.800 -0.256 0.000 2.175 213 G HA2 -0.089 3.949 3.960 0.129 0.000 0.265 213 G HA3 -0.089 3.949 3.960 0.129 0.000 0.265 213 G C 0.225 174.998 174.900 -0.212 0.000 0.979 213 G CA 0.307 45.282 45.100 -0.208 0.000 0.663 213 G HN 1.436 nan 8.290 nan 0.000 0.533 214 A N -0.745 121.951 122.820 -0.207 0.000 2.356 214 A HA 0.866 5.263 4.320 0.129 0.000 0.323 214 A C 0.190 177.881 177.584 0.179 0.000 1.119 214 A CA 0.566 52.564 52.037 -0.065 0.000 0.790 214 A CB 1.718 20.619 19.000 -0.165 0.000 1.273 214 A HN 1.265 nan 8.150 nan 0.000 0.452 215 S N 1.624 117.374 115.700 0.082 0.000 2.457 215 S HA 0.502 5.050 4.470 0.129 0.000 0.289 215 S C -1.332 173.124 174.600 -0.240 0.000 1.163 215 S CA -1.584 56.587 58.200 -0.048 0.000 1.078 215 S CB 0.789 63.947 63.200 -0.070 0.000 0.987 215 S HN 0.539 nan 8.310 nan 0.000 0.482 216 P HA 0.022 nan 4.420 nan 0.000 0.219 216 P C 0.474 177.223 177.300 -0.919 0.000 1.150 216 P CA 1.069 63.432 63.100 -1.228 0.000 0.814 216 P CB 0.021 30.458 31.700 -2.105 0.000 0.787 217 F N -1.445 118.360 119.950 -0.243 0.000 2.704 217 F HA 0.242 4.848 4.527 0.132 0.000 0.304 217 F C 1.122 176.879 175.800 -0.073 0.000 1.094 217 F CA -0.794 57.140 58.000 -0.109 0.000 1.275 217 F CB -0.613 38.347 39.000 -0.066 0.000 1.073 217 F HN -0.212 nan 8.300 nan 0.000 0.586 218 L N 1.468 122.705 121.223 0.024 0.000 2.534 218 L HA 0.393 4.811 4.340 0.129 0.000 0.271 218 L C 0.638 177.538 176.870 0.050 0.000 1.178 218 L CA 0.109 54.967 54.840 0.030 0.000 0.907 218 L CB -0.249 41.814 42.059 0.007 0.000 1.164 218 L HN 0.162 nan 8.230 nan 0.000 0.482 219 G N 2.980 111.814 108.800 0.057 0.000 2.795 219 G HA2 0.237 4.275 3.960 0.129 0.000 0.267 219 G HA3 0.237 4.275 3.960 0.129 0.000 0.267 219 G C 0.054 174.982 174.900 0.047 0.000 1.362 219 G CA -0.228 44.904 45.100 0.053 0.000 1.048 219 G HN 0.607 nan 8.290 nan 0.000 0.547 220 D N -0.748 119.678 120.400 0.044 0.000 2.333 220 D HA 0.116 4.834 4.640 0.129 0.000 0.208 220 D C 1.382 177.706 176.300 0.040 0.000 0.984 220 D CA 1.065 55.090 54.000 0.041 0.000 0.873 220 D CB 0.421 41.244 40.800 0.038 0.000 0.935 220 D HN 0.466 nan 8.370 nan 0.000 0.521 221 T N -3.641 110.937 114.554 0.040 0.000 2.887 221 T HA 0.363 4.791 4.350 0.129 0.000 0.292 221 T C 0.922 175.645 174.700 0.039 0.000 1.087 221 T CA -0.785 61.339 62.100 0.039 0.000 1.009 221 T CB 2.577 71.469 68.868 0.039 0.000 1.203 221 T HN -0.338 nan 8.240 nan 0.000 0.518 222 K N -0.274 120.147 120.400 0.036 0.000 2.057 222 K HA -0.125 4.272 4.320 0.129 0.000 0.207 222 K C 2.326 178.940 176.600 0.023 0.000 1.049 222 K CA 1.165 57.468 56.287 0.027 0.000 0.931 222 K CB -0.120 32.386 32.500 0.011 0.000 0.714 222 K HN 0.500 nan 8.250 nan 0.000 0.440 223 Q N 1.446 121.264 119.800 0.030 0.000 2.046 223 Q HA -0.189 4.229 4.340 0.129 0.000 0.200 223 Q C 1.662 177.684 176.000 0.036 0.000 0.975 223 Q CA 1.678 57.502 55.803 0.034 0.000 0.836 223 Q CB 0.028 28.797 28.738 0.051 0.000 0.896 223 Q HN 0.346 nan 8.270 nan 0.000 0.428 224 E N -0.740 119.483 120.200 0.040 0.000 2.097 224 E HA -0.161 4.267 4.350 0.129 0.000 0.196 224 E C 1.975 178.604 176.600 0.049 0.000 1.000 224 E CA 1.773 58.199 56.400 0.043 0.000 0.804 224 E CB -0.030 29.697 29.700 0.044 0.000 0.740 224 E HN 0.355 nan 8.360 nan 0.000 0.454 225 T N 1.249 115.831 114.554 0.047 0.000 2.684 225 T HA -0.147 4.281 4.350 0.129 0.000 0.267 225 T C 1.912 176.627 174.700 0.025 0.000 1.036 225 T CA 1.003 63.135 62.100 0.054 0.000 1.148 225 T CB -0.234 68.659 68.868 0.043 0.000 0.863 225 T HN 0.086 nan 8.240 nan 0.000 0.436 226 L N 0.788 122.017 121.223 0.009 0.000 2.083 226 L HA -0.081 4.336 4.340 0.129 0.000 0.209 226 L C 3.028 179.877 176.870 -0.035 0.000 1.083 226 L CA 1.191 56.017 54.840 -0.024 0.000 0.752 226 L CB -0.710 41.364 42.059 0.025 0.000 0.899 226 L HN 0.228 nan 8.230 nan 0.000 0.433 227 A N 0.517 123.340 122.820 0.005 0.000 1.877 227 A HA -0.252 4.146 4.320 0.129 0.000 0.216 227 A C 2.046 179.639 177.584 0.016 0.000 1.186 227 A CA 2.243 54.286 52.037 0.010 0.000 0.620 227 A CB -0.894 18.124 19.000 0.030 0.000 0.822 227 A HN 0.538 nan 8.150 nan 0.000 0.443 228 N N -0.287 118.446 118.700 0.054 0.000 2.104 228 N HA -0.140 4.678 4.740 0.129 0.000 0.190 228 N C 1.590 177.143 175.510 0.073 0.000 1.024 228 N CA 1.410 54.542 53.050 0.137 0.000 0.853 228 N CB -0.274 38.353 38.487 0.234 0.000 1.008 228 N HN 0.268 nan 8.380 nan 0.000 0.424 229 V N 0.323 120.144 119.914 -0.154 0.000 2.295 229 V HA -0.236 3.962 4.120 0.129 0.000 0.246 229 V C 2.403 178.276 176.094 -0.369 0.000 1.049 229 V CA 1.754 63.727 62.300 -0.544 0.000 1.024 229 V CB -0.593 30.915 31.823 -0.525 0.000 0.648 229 V HN 0.341 nan 8.190 nan 0.000 0.447 230 S N -0.327 115.234 115.700 -0.232 0.000 2.402 230 S HA -0.085 4.463 4.470 0.129 0.000 0.229 230 S C 1.886 176.440 174.600 -0.078 0.000 1.021 230 S CA 1.331 59.422 58.200 -0.183 0.000 0.974 230 S CB -0.226 62.902 63.200 -0.119 0.000 0.800 230 S HN 0.610 nan 8.310 nan 0.000 0.484 231 A N 0.115 122.927 122.820 -0.013 0.000 2.218 231 A HA 0.426 4.824 4.320 0.129 0.000 0.209 231 A C 1.073 178.729 177.584 0.121 0.000 1.168 231 A CA 0.589 52.653 52.037 0.046 0.000 0.804 231 A CB -0.324 18.710 19.000 0.057 0.000 0.834 231 A HN 0.935 nan 8.150 nan 0.000 0.482 232 V N -0.288 119.739 119.914 0.188 0.000 5.487 232 V HA -0.254 3.944 4.120 0.129 0.000 0.302 232 V C 0.306 176.689 176.094 0.482 0.000 0.511 232 V CA 1.203 63.777 62.300 0.457 0.000 0.684 232 V CB -2.701 29.361 31.823 0.398 0.000 0.458 232 V HN 0.832 nan 8.190 nan 0.000 1.195 233 N N 1.744 120.719 118.700 0.458 0.000 2.739 233 N HA 0.483 5.300 4.740 0.129 0.000 0.266 233 N C -0.521 175.135 175.510 0.243 0.000 1.168 233 N CA -0.396 52.816 53.050 0.270 0.000 1.055 233 N CB 0.206 38.815 38.487 0.203 0.000 1.393 233 N HN 0.778 nan 8.380 nan 0.000 0.514 234 Y N 0.381 120.604 120.300 -0.128 0.000 2.615 234 Y HA 0.609 5.237 4.550 0.130 0.000 0.341 234 Y C -1.271 174.412 175.900 -0.363 0.000 1.089 234 Y CA -1.227 56.584 58.100 -0.481 0.000 1.049 234 Y CB 1.037 38.812 38.460 -1.142 0.000 1.296 234 Y HN 0.316 nan 8.280 nan 0.000 0.470 235 E N 1.220 121.131 120.200 -0.481 0.000 2.430 235 E HA 0.384 4.812 4.350 0.129 0.000 0.279 235 E C -2.097 174.359 176.600 -0.240 0.000 1.003 235 E CA -0.950 55.136 56.400 -0.524 0.000 0.801 235 E CB 1.816 31.355 29.700 -0.268 0.000 1.313 235 E HN 0.484 nan 8.360 nan 0.000 0.459 236 F N 1.890 121.782 119.950 -0.097 0.000 2.423 236 F HA 0.199 4.804 4.527 0.130 0.000 0.356 236 F C 0.517 176.338 175.800 0.035 0.000 1.170 236 F CA -0.436 57.397 58.000 -0.278 0.000 1.163 236 F CB 0.458 39.099 39.000 -0.599 0.000 1.318 236 F HN 0.183 nan 8.300 nan 0.000 0.569 237 E N 2.757 123.203 120.200 0.410 0.000 2.480 237 E HA -0.072 4.355 4.350 0.129 0.000 0.258 237 E C 0.784 177.523 176.600 0.231 0.000 0.984 237 E CA 0.225 56.766 56.400 0.234 0.000 0.930 237 E CB 0.487 30.239 29.700 0.087 0.000 0.936 237 E HN 0.529 nan 8.360 nan 0.000 0.466 238 D N 2.600 123.056 120.400 0.093 0.000 2.190 238 D HA -0.209 4.509 4.640 0.129 0.000 0.200 238 D C 1.475 177.777 176.300 0.004 0.000 0.992 238 D CA 1.116 55.157 54.000 0.068 0.000 0.854 238 D CB 0.150 40.961 40.800 0.018 0.000 0.936 238 D HN 0.619 nan 8.370 nan 0.000 0.462 239 E N -0.956 119.162 120.200 -0.136 0.000 2.204 239 E HA -0.187 4.241 4.350 0.129 0.000 0.195 239 E C 1.184 177.687 176.600 -0.162 0.000 0.990 239 E CA 0.825 57.089 56.400 -0.227 0.000 0.821 239 E CB 0.116 29.556 29.700 -0.434 0.000 0.750 239 E HN 0.335 nan 8.360 nan 0.000 0.477 240 Y N -1.945 118.350 120.300 -0.009 0.000 2.479 240 Y HA 0.128 4.756 4.550 0.130 0.000 0.283 240 Y C 1.137 176.795 175.900 -0.403 0.000 1.109 240 Y CA 0.202 58.162 58.100 -0.233 0.000 1.239 240 Y CB 0.139 38.401 38.460 -0.331 0.000 1.108 240 Y HN 0.021 nan 8.280 nan 0.000 0.548 241 F N -0.783 119.219 119.950 0.086 0.000 2.706 241 F HA 0.124 4.729 4.527 0.129 0.000 0.313 241 F C 2.150 177.931 175.800 -0.032 0.000 1.096 241 F CA 0.193 58.194 58.000 0.003 0.000 1.219 241 F CB -0.076 38.919 39.000 -0.009 0.000 1.051 241 F HN -0.074 nan 8.300 nan 0.000 0.568 242 S N 0.015 115.783 115.700 0.113 0.000 2.383 242 S HA -0.183 4.365 4.470 0.129 0.000 0.229 242 S C 1.302 175.921 174.600 0.033 0.000 1.030 242 S CA 1.435 59.669 58.200 0.057 0.000 1.002 242 S CB -0.345 62.871 63.200 0.027 0.000 0.829 242 S HN 0.364 nan 8.310 nan 0.000 0.467 243 N N 1.449 120.162 118.700 0.022 0.000 2.273 243 N HA 0.187 5.005 4.740 0.129 0.000 0.231 243 N C -0.713 174.803 175.510 0.012 0.000 1.134 243 N CA 0.134 53.190 53.050 0.011 0.000 0.856 243 N CB 0.741 39.230 38.487 0.003 0.000 1.068 243 N HN 0.363 nan 8.380 nan 0.000 0.510 244 T N 0.767 115.335 114.554 0.023 0.000 2.882 244 T HA 0.201 4.628 4.350 0.129 0.000 0.287 244 T C 0.781 175.473 174.700 -0.014 0.000 0.992 244 T CA -0.510 61.604 62.100 0.023 0.000 1.076 244 T CB 1.468 70.392 68.868 0.093 0.000 0.961 244 T HN 0.186 nan 8.240 nan 0.000 0.490 245 S N 1.648 117.334 115.700 -0.023 0.000 2.584 245 S HA 0.364 4.912 4.470 0.129 0.000 0.270 245 S C 1.614 176.133 174.600 -0.136 0.000 1.346 245 S CA -0.335 57.840 58.200 -0.042 0.000 1.018 245 S CB 0.703 63.919 63.200 0.026 0.000 0.899 245 S HN 0.796 nan 8.310 nan 0.000 0.542 246 A N 1.951 124.706 122.820 -0.107 0.000 2.015 246 A HA 0.092 4.490 4.320 0.129 0.000 0.219 246 A C 2.093 179.580 177.584 -0.163 0.000 1.163 246 A CA 0.828 52.776 52.037 -0.148 0.000 0.646 246 A CB -0.839 18.108 19.000 -0.088 0.000 0.806 246 A HN 0.863 nan 8.150 nan 0.000 0.448 247 L N -0.896 120.262 121.223 -0.110 0.000 2.093 247 L HA -0.193 4.225 4.340 0.129 0.000 0.208 247 L C 3.083 179.729 176.870 -0.373 0.000 1.085 247 L CA 0.955 55.759 54.840 -0.060 0.000 0.755 247 L CB -0.438 41.698 42.059 0.128 0.000 0.904 247 L HN 0.467 nan 8.230 nan 0.000 0.435 248 A N 0.263 122.583 122.820 -0.835 0.000 1.877 248 A HA -0.252 4.145 4.320 0.129 0.000 0.216 248 A C 2.265 179.402 177.584 -0.745 0.000 1.186 248 A CA 1.858 53.002 52.037 -1.488 0.000 0.620 248 A CB -0.353 17.934 19.000 -1.189 0.000 0.822 248 A HN 0.311 nan 8.150 nan 0.000 0.443 249 K N -0.308 119.742 120.400 -0.584 0.000 2.063 249 K HA -0.178 4.220 4.320 0.129 0.000 0.208 249 K C 1.940 178.371 176.600 -0.282 0.000 1.048 249 K CA 1.404 57.270 56.287 -0.701 0.000 0.928 249 K CB -0.241 31.615 32.500 -1.074 0.000 0.713 249 K HN 0.624 nan 8.250 nan 0.000 0.442 250 D N 0.453 120.756 120.400 -0.161 0.000 2.104 250 D HA -0.210 4.508 4.640 0.129 0.000 0.194 250 D C 1.824 178.167 176.300 0.072 0.000 0.994 250 D CA 1.106 55.127 54.000 0.035 0.000 0.830 250 D CB -0.030 40.852 40.800 0.137 0.000 0.959 250 D HN 0.133 nan 8.370 nan 0.000 0.452 251 F N 1.335 121.130 119.950 -0.257 0.000 2.065 251 F HA -0.202 4.403 4.527 0.130 0.000 0.298 251 F C 2.390 178.071 175.800 -0.199 0.000 1.112 251 F CA 1.504 59.213 58.000 -0.486 0.000 1.212 251 F CB -0.322 38.346 39.000 -0.554 0.000 0.975 251 F HN -0.071 nan 8.300 nan 0.000 0.476 252 I N 0.099 120.684 120.570 0.024 0.000 2.179 252 I HA -0.310 3.938 4.170 0.129 0.000 0.242 252 I C 2.574 178.692 176.117 0.002 0.000 1.088 252 I CA 1.392 62.717 61.300 0.041 0.000 1.357 252 I CB -0.537 37.624 38.000 0.268 0.000 1.051 252 I HN 0.081 nan 8.210 nan 0.000 0.409 253 R N 0.545 121.138 120.500 0.155 0.000 2.103 253 R HA -0.158 4.259 4.340 0.129 0.000 0.242 253 R C 2.299 178.628 176.300 0.047 0.000 1.142 253 R CA 1.344 57.552 56.100 0.180 0.000 0.960 253 R CB -0.342 30.096 30.300 0.229 0.000 0.858 253 R HN 0.388 nan 8.270 nan 0.000 0.439 254 R N 0.288 120.776 120.500 -0.021 0.000 2.280 254 R HA 0.001 4.418 4.340 0.129 0.000 0.207 254 R C 1.915 178.156 176.300 -0.099 0.000 1.043 254 R CA 0.627 56.703 56.100 -0.040 0.000 1.006 254 R CB 0.051 30.336 30.300 -0.024 0.000 0.885 254 R HN 0.255 nan 8.270 nan 0.000 0.467 255 L N -0.146 120.964 121.223 -0.188 0.000 2.316 255 L HA 0.091 4.509 4.340 0.129 0.000 0.207 255 L C 0.989 177.748 176.870 -0.185 0.000 1.070 255 L CA 0.274 55.002 54.840 -0.188 0.000 0.820 255 L CB 0.159 42.041 42.059 -0.295 0.000 0.992 255 L HN 0.074 nan 8.230 nan 0.000 0.466 256 L N 1.805 122.836 121.223 -0.319 0.000 2.583 256 L HA 0.212 4.630 4.340 0.129 0.000 0.239 256 L C -0.834 176.025 176.870 -0.018 0.000 1.347 256 L CA -0.254 54.230 54.840 -0.593 0.000 1.246 256 L CB 0.038 41.593 42.059 -0.840 0.000 1.496 256 L HN -0.057 nan 8.230 nan 0.000 0.413 257 V N 0.915 120.967 119.914 0.229 0.000 2.487 257 V HA 0.140 4.338 4.120 0.129 0.000 0.298 257 V C 1.017 177.324 176.094 0.356 0.000 1.028 257 V CA -0.687 61.769 62.300 0.261 0.000 0.860 257 V CB 2.305 34.217 31.823 0.149 0.000 0.991 257 V HN 0.458 nan 8.190 nan 0.000 0.427 258 K N 2.427 122.986 120.400 0.265 0.000 2.026 258 K HA -0.109 4.289 4.320 0.129 0.000 0.208 258 K C 0.796 177.420 176.600 0.041 0.000 1.048 258 K CA 1.255 57.614 56.287 0.120 0.000 0.929 258 K CB 0.107 32.645 32.500 0.064 0.000 0.713 258 K HN 0.754 nan 8.250 nan 0.000 0.439 259 D N 0.786 121.221 120.400 0.059 0.000 2.338 259 D HA 0.026 4.743 4.640 0.129 0.000 0.255 259 D C -1.745 174.585 176.300 0.050 0.000 1.237 259 D CA -2.300 51.721 54.000 0.035 0.000 0.883 259 D CB 1.499 42.320 40.800 0.035 0.000 1.087 259 D HN 0.058 nan 8.370 nan 0.000 0.485 260 P HA -0.135 nan 4.420 nan 0.000 0.220 260 P C 0.761 178.090 177.300 0.049 0.000 1.148 260 P CA 1.037 64.165 63.100 0.047 0.000 0.803 260 P CB 0.336 32.048 31.700 0.021 0.000 0.782 261 K N 0.219 120.640 120.400 0.036 0.000 2.211 261 K HA -0.055 4.343 4.320 0.129 0.000 0.203 261 K C 1.889 178.514 176.600 0.043 0.000 1.050 261 K CA 1.035 57.343 56.287 0.035 0.000 0.945 261 K CB -0.115 32.400 32.500 0.025 0.000 0.732 261 K HN 0.221 nan 8.250 nan 0.000 0.451 262 K N 0.432 120.861 120.400 0.050 0.000 2.367 262 K HA 0.058 4.456 4.320 0.129 0.000 0.194 262 K C 0.654 177.291 176.600 0.062 0.000 1.027 262 K CA -0.170 56.149 56.287 0.053 0.000 1.075 262 K CB 0.420 32.953 32.500 0.054 0.000 0.845 262 K HN 0.011 nan 8.250 nan 0.000 0.529 263 R N 1.414 121.958 120.500 0.073 0.000 2.539 263 R HA 0.181 4.599 4.340 0.129 0.000 0.275 263 R C 0.006 176.339 176.300 0.056 0.000 1.077 263 R CA -0.164 55.981 56.100 0.076 0.000 1.097 263 R CB 0.559 30.928 30.300 0.116 0.000 1.018 263 R HN -0.030 nan 8.270 nan 0.000 0.483 264 M N 2.581 122.196 119.600 0.026 0.000 2.249 264 M HA 0.007 4.565 4.480 0.129 0.000 0.340 264 M C 0.679 177.011 176.300 0.053 0.000 1.166 264 M CA 0.499 55.814 55.300 0.025 0.000 1.115 264 M CB 0.834 33.415 32.600 -0.032 0.000 1.606 264 M HN 0.739 nan 8.290 nan 0.000 0.448 265 T N -0.758 113.844 114.554 0.079 0.000 2.847 265 T HA 0.221 4.649 4.350 0.129 0.000 0.279 265 T C 0.981 175.762 174.700 0.134 0.000 0.984 265 T CA -0.922 61.248 62.100 0.118 0.000 0.988 265 T CB 1.026 69.966 68.868 0.120 0.000 1.040 265 T HN 0.584 nan 8.240 nan 0.000 0.528 266 I N 1.547 122.237 120.570 0.199 0.000 2.208 266 I HA -0.192 4.055 4.170 0.129 0.000 0.245 266 I C 2.747 178.954 176.117 0.150 0.000 1.097 266 I CA 1.629 63.040 61.300 0.185 0.000 1.363 266 I CB -0.796 37.337 38.000 0.222 0.000 1.051 266 I HN 0.818 nan 8.210 nan 0.000 0.413 267 Q N -0.386 119.520 119.800 0.177 0.000 2.084 267 Q HA -0.232 4.186 4.340 0.129 0.000 0.202 267 Q C 1.562 177.604 176.000 0.070 0.000 0.978 267 Q CA 1.901 57.764 55.803 0.099 0.000 0.844 267 Q CB -0.985 27.850 28.738 0.161 0.000 0.898 267 Q HN 0.453 nan 8.270 nan 0.000 0.426 268 D N 1.863 122.321 120.400 0.097 0.000 2.097 268 D HA -0.126 4.592 4.640 0.129 0.000 0.195 268 D C 2.275 178.667 176.300 0.152 0.000 0.989 268 D CA 2.132 56.196 54.000 0.106 0.000 0.827 268 D CB -0.230 40.628 40.800 0.096 0.000 0.966 268 D HN 0.485 nan 8.370 nan 0.000 0.456 269 S N 0.397 116.182 115.700 0.141 0.000 2.383 269 S HA -0.142 4.406 4.470 0.129 0.000 0.229 269 S C 2.177 176.967 174.600 0.317 0.000 1.030 269 S CA 0.758 59.100 58.200 0.236 0.000 1.002 269 S CB -0.644 62.659 63.200 0.172 0.000 0.829 269 S HN 0.254 nan 8.310 nan 0.000 0.467 270 L N 0.278 121.588 121.223 0.145 0.000 2.313 270 L HA 0.082 4.499 4.340 0.129 0.000 0.214 270 L C 2.590 179.504 176.870 0.074 0.000 1.119 270 L CA 0.671 55.547 54.840 0.060 0.000 0.809 270 L CB -0.282 41.711 42.059 -0.109 0.000 0.933 270 L HN 0.316 nan 8.230 nan 0.000 0.449 271 Q N -1.532 118.330 119.800 0.103 0.000 2.408 271 Q HA 0.038 4.456 4.340 0.129 0.000 0.205 271 Q C 0.604 176.692 176.000 0.147 0.000 0.919 271 Q CA 0.173 56.032 55.803 0.092 0.000 0.932 271 Q CB -0.165 28.611 28.738 0.062 0.000 1.058 271 Q HN 0.395 nan 8.270 nan 0.000 0.517 272 H N 2.597 121.763 119.070 0.160 0.000 3.064 272 H HA -0.030 4.604 4.556 0.130 0.000 0.329 272 H C -1.618 173.829 175.328 0.199 0.000 1.020 272 H CA -0.955 55.227 56.048 0.223 0.000 1.402 272 H CB 1.217 31.229 29.762 0.416 0.000 1.379 272 H HN -0.138 nan 8.280 nan 0.000 0.594 273 P HA -0.164 nan 4.420 nan 0.000 0.217 273 P C 1.338 178.792 177.300 0.258 0.000 1.148 273 P CA 1.154 64.284 63.100 0.049 0.000 0.828 273 P CB -0.161 31.506 31.700 -0.055 0.000 0.783 274 W N -0.215 121.286 121.300 0.335 0.000 2.402 274 W HA -0.095 4.642 4.660 0.128 0.000 0.286 274 W C 1.618 178.154 176.519 0.028 0.000 1.221 274 W CA 1.228 58.677 57.345 0.174 0.000 1.257 274 W CB -0.320 29.221 29.460 0.134 0.000 1.120 274 W HN -0.171 nan 8.180 nan 0.000 0.551 275 I N -0.135 120.513 120.570 0.130 0.000 2.947 275 I HA -0.003 4.245 4.170 0.129 0.000 0.263 275 I C 0.768 176.847 176.117 -0.063 0.000 1.130 275 I CA 0.369 61.597 61.300 -0.120 0.000 1.448 275 I CB -1.471 36.509 38.000 -0.033 0.000 1.222 275 I HN -0.305 nan 8.210 nan 0.000 0.453 276 K N 3.857 124.276 120.400 0.032 0.000 2.453 276 K HA 0.077 4.474 4.320 0.129 0.000 0.280 276 K C -2.170 174.418 176.600 -0.021 0.000 1.045 276 K CA -0.830 55.463 56.287 0.009 0.000 1.059 276 K CB -0.012 32.510 32.500 0.037 0.000 0.901 276 K HN -0.037 nan 8.250 nan 0.000 0.475 292 Q N 0.216 119.897 119.800 -0.197 0.000 2.089 292 Q HA 0.327 4.745 4.340 0.129 0.000 0.248 292 Q C -0.640 174.898 176.000 -0.770 0.000 0.828 292 Q CA -0.078 55.339 55.803 -0.645 0.000 1.102 292 Q CB 0.207 28.128 28.738 -1.362 0.000 1.221 292 Q HN 0.200 nan 8.270 nan 0.000 0.455 293 F N 0.500 120.378 119.950 -0.120 0.000 2.618 293 F HA 0.514 5.117 4.527 0.125 0.000 0.332 293 F C 0.990 176.768 175.800 -0.037 0.000 1.061 293 F CA -1.134 56.819 58.000 -0.079 0.000 0.974 293 F CB 1.169 40.121 39.000 -0.080 0.000 1.310 293 F HN -0.174 nan 8.300 nan 0.000 0.491 294 E N 0.000 120.302 120.200 0.169 0.000 2.725 294 E HA 0.000 4.428 4.350 0.129 0.000 0.291 294 E CA 0.000 56.458 56.400 0.096 0.000 0.976 294 E CB 0.000 29.743 29.700 0.072 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440