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 2bff_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGHHSTSD DSSAYRXXXE DATA SEQUENCE VGYWDKQDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.532 176.600 -0.113 0.000 0.988 6 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 6 K CB 0.000 32.583 32.500 0.139 0.000 1.064 7 P HA 0.077 nan 4.420 nan 0.000 0.269 7 P C -0.281 176.841 177.300 -0.296 0.000 1.209 7 P CA 0.319 63.090 63.100 -0.548 0.000 0.776 7 P CB 0.661 31.972 31.700 -0.648 0.000 0.876 8 Q N 0.642 120.191 119.800 -0.419 0.000 2.171 8 Q HA 0.208 4.548 4.340 0.001 0.000 0.218 8 Q C -0.177 175.646 176.000 -0.294 0.000 0.822 8 Q CA -0.085 55.520 55.803 -0.329 0.000 0.987 8 Q CB 0.039 28.591 28.738 -0.310 0.000 1.144 8 Q HN 0.454 nan 8.270 nan 0.000 0.494 9 F N 2.827 122.746 119.950 -0.052 0.000 2.484 9 F HA 0.111 4.639 4.527 0.001 0.000 0.360 9 F C -0.804 174.971 175.800 -0.041 0.000 1.101 9 F CA -1.564 56.414 58.000 -0.035 0.000 1.251 9 F CB 0.144 39.123 39.000 -0.035 0.000 1.132 9 F HN -0.042 nan 8.300 nan 0.000 0.570 10 P HA -0.066 nan 4.420 nan 0.000 0.221 10 P C 1.551 178.885 177.300 0.056 0.000 1.150 10 P CA 1.188 64.327 63.100 0.066 0.000 0.800 10 P CB 0.008 31.735 31.700 0.046 0.000 0.787 11 G N -0.734 108.111 108.800 0.074 0.000 2.598 11 G HA2 0.264 4.225 3.960 0.001 0.000 0.215 11 G HA3 0.264 4.225 3.960 0.001 0.000 0.215 11 G C 0.548 175.452 174.900 0.007 0.000 1.131 11 G CA 0.673 45.789 45.100 0.025 0.000 0.785 11 G HN 0.622 nan 8.290 nan 0.000 0.539 12 A N -1.136 121.697 122.820 0.021 0.000 2.609 12 A HA 0.718 5.039 4.320 0.001 0.000 0.291 12 A C -0.800 176.782 177.584 -0.003 0.000 1.096 12 A CA -0.307 51.727 52.037 -0.005 0.000 0.684 12 A CB 1.233 20.218 19.000 -0.026 0.000 1.282 12 A HN 0.399 nan 8.150 nan 0.000 0.412 13 S N -0.110 115.576 115.700 -0.024 0.000 2.566 13 S HA 0.775 5.245 4.470 0.001 0.000 0.324 13 S C -0.403 174.166 174.600 -0.051 0.000 1.081 13 S CA 0.404 58.582 58.200 -0.036 0.000 1.105 13 S CB 0.354 63.534 63.200 -0.032 0.000 0.981 13 S HN 2.316 nan 8.310 nan 0.000 0.464 14 A N 4.049 126.823 122.820 -0.078 0.000 2.566 14 A HA 0.709 5.030 4.320 0.001 0.000 0.290 14 A C -1.335 176.160 177.584 -0.147 0.000 1.071 14 A CA -0.845 51.137 52.037 -0.092 0.000 0.658 14 A CB 0.857 19.806 19.000 -0.085 0.000 1.285 14 A HN 0.612 nan 8.150 nan 0.000 0.427 15 E N 0.033 120.160 120.200 -0.121 0.000 2.280 15 E HA 0.544 4.895 4.350 0.001 0.000 0.264 15 E C -0.905 175.602 176.600 -0.154 0.000 1.064 15 E CA -0.234 56.085 56.400 -0.134 0.000 0.900 15 E CB 0.485 30.165 29.700 -0.033 0.000 1.123 15 E HN 0.416 nan 8.360 nan 0.000 0.418 16 F N 0.742 120.706 119.950 0.024 0.000 2.444 16 F HA 0.253 4.780 4.527 0.001 0.000 0.331 16 F C 0.843 176.644 175.800 0.001 0.000 1.167 16 F CA -0.044 57.968 58.000 0.021 0.000 1.262 16 F CB 0.347 39.362 39.000 0.025 0.000 1.196 16 F HN 0.223 nan 8.300 nan 0.000 0.583 17 I N 1.531 122.234 120.570 0.223 0.000 2.647 17 I HA 0.250 4.421 4.170 0.001 0.000 0.295 17 I C -0.439 175.719 176.117 0.070 0.000 1.078 17 I CA -0.652 60.708 61.300 0.100 0.000 1.048 17 I CB 1.772 39.797 38.000 0.041 0.000 1.239 17 I HN 0.687 nan 8.210 nan 0.000 0.421 18 D N 6.126 126.546 120.400 0.034 0.000 2.368 18 D HA 0.074 4.715 4.640 0.001 0.000 0.218 18 D C -0.489 175.807 176.300 -0.007 0.000 1.112 18 D CA -0.075 53.928 54.000 0.004 0.000 0.834 18 D CB 0.219 41.016 40.800 -0.006 0.000 0.953 18 D HN 0.446 nan 8.370 nan 0.000 0.505 19 K N 0.235 120.630 120.400 -0.008 0.000 2.422 19 K HA 0.403 4.723 4.320 0.001 0.000 0.251 19 K C -0.825 175.753 176.600 -0.036 0.000 0.933 19 K CA -1.062 55.216 56.287 -0.015 0.000 0.798 19 K CB 2.357 34.853 32.500 -0.006 0.000 1.238 19 K HN 0.015 nan 8.250 nan 0.000 0.428 20 L N 2.250 123.446 121.223 -0.044 0.000 2.361 20 L HA 0.174 4.515 4.340 0.001 0.000 0.278 20 L C -0.872 175.950 176.870 -0.080 0.000 1.113 20 L CA 0.416 55.201 54.840 -0.092 0.000 0.849 20 L CB 0.239 42.260 42.059 -0.063 0.000 1.155 20 L HN 0.708 nan 8.230 nan 0.000 0.452 21 E N 5.207 125.316 120.200 -0.152 0.000 2.317 21 E HA 0.235 4.586 4.350 0.001 0.000 0.270 21 E C -1.378 175.127 176.600 -0.158 0.000 0.899 21 E CA -0.551 55.807 56.400 -0.070 0.000 0.814 21 E CB 1.460 31.141 29.700 -0.031 0.000 1.296 21 E HN 0.363 nan 8.360 nan 0.000 0.404 22 F N 2.258 122.207 119.950 -0.002 0.000 2.459 22 F HA 0.163 4.691 4.527 0.001 0.000 0.346 22 F C 0.825 176.621 175.800 -0.006 0.000 1.128 22 F CA -0.422 57.574 58.000 -0.006 0.000 1.268 22 F CB 0.548 39.544 39.000 -0.007 0.000 1.161 22 F HN 0.296 nan 8.300 nan 0.000 0.583 23 I N 2.615 123.280 120.570 0.157 0.000 2.352 23 I HA 0.101 4.272 4.170 0.001 0.000 0.290 23 I C 0.001 176.180 176.117 0.104 0.000 1.036 23 I CA -0.330 61.024 61.300 0.090 0.000 1.336 23 I CB 0.765 38.791 38.000 0.044 0.000 1.407 23 I HN 0.608 nan 8.210 nan 0.000 0.497 24 Q N 8.088 127.933 119.800 0.074 0.000 2.256 24 Q HA 0.449 4.790 4.340 0.001 0.000 0.254 24 Q C -2.361 173.660 176.000 0.035 0.000 0.916 24 Q CA -1.340 54.495 55.803 0.053 0.000 0.932 24 Q CB 1.201 29.966 28.738 0.046 0.000 1.207 24 Q HN 0.386 nan 8.270 nan 0.000 0.426 25 P HA 0.114 nan 4.420 nan 0.000 0.271 25 P C -1.495 175.819 177.300 0.022 0.000 1.216 25 P CA -0.176 62.937 63.100 0.022 0.000 0.771 25 P CB 0.568 32.280 31.700 0.021 0.000 0.864 26 N N 1.328 120.040 118.700 0.020 0.000 2.602 26 N HA 0.169 4.910 4.740 0.001 0.000 0.238 26 N C 0.454 175.980 175.510 0.026 0.000 1.084 26 N CA -0.421 52.642 53.050 0.022 0.000 0.952 26 N CB 0.618 39.117 38.487 0.020 0.000 1.244 26 N HN 0.060 nan 8.380 nan 0.000 0.512 27 V N 1.074 121.007 119.914 0.031 0.000 3.085 27 V HA 0.013 4.134 4.120 0.001 0.000 0.245 27 V C 1.832 177.951 176.094 0.043 0.000 1.114 27 V CA 0.428 62.753 62.300 0.041 0.000 1.108 27 V CB -0.146 31.707 31.823 0.051 0.000 0.798 27 V HN 0.596 nan 8.190 nan 0.000 0.471 28 I N -0.031 120.560 120.570 0.035 0.000 2.252 28 I HA -0.055 4.116 4.170 0.001 0.000 0.245 28 I C 1.317 177.454 176.117 0.035 0.000 1.102 28 I CA 1.480 62.800 61.300 0.034 0.000 1.385 28 I CB -0.577 37.439 38.000 0.027 0.000 1.064 28 I HN 0.245 nan 8.210 nan 0.000 0.414 29 S N 0.784 116.503 115.700 0.032 0.000 2.406 29 S HA 0.606 5.077 4.470 0.001 0.000 0.224 29 S C 0.374 174.993 174.600 0.032 0.000 1.426 29 S CA -0.555 57.665 58.200 0.033 0.000 1.179 29 S CB 0.026 63.243 63.200 0.029 0.000 1.042 29 S HN 0.382 nan 8.310 nan 0.000 0.479 30 G N 2.405 111.227 108.800 0.037 0.000 2.508 30 G HA2 0.465 4.425 3.960 0.001 0.000 0.278 30 G HA3 0.465 4.425 3.960 0.001 0.000 0.278 30 G C 0.010 174.928 174.900 0.031 0.000 1.389 30 G CA -0.844 44.276 45.100 0.033 0.000 1.050 30 G HN 0.691 nan 8.290 nan 0.000 0.522 31 I N 2.714 123.299 120.570 0.024 0.000 2.741 31 I HA 0.049 4.220 4.170 0.001 0.000 0.288 31 I C -1.328 174.811 176.117 0.037 0.000 1.192 31 I CA -0.900 60.414 61.300 0.023 0.000 1.426 31 I CB 0.763 38.770 38.000 0.012 0.000 1.367 31 I HN 0.273 nan 8.210 nan 0.000 0.563 32 P HA 0.199 nan 4.420 nan 0.000 0.274 32 P C -0.629 176.719 177.300 0.080 0.000 1.246 32 P CA -0.156 62.981 63.100 0.062 0.000 0.795 32 P CB 0.889 32.626 31.700 0.063 0.000 1.006 33 I N 1.541 122.168 120.570 0.095 0.000 2.307 33 I HA 0.138 4.308 4.170 0.001 0.000 0.289 33 I C 0.341 176.552 176.117 0.156 0.000 1.021 33 I CA -0.974 60.393 61.300 0.112 0.000 1.224 33 I CB 0.181 38.240 38.000 0.099 0.000 1.376 33 I HN 0.301 nan 8.210 nan 0.000 0.470 34 Y N 8.265 128.586 120.300 0.034 0.000 2.526 34 Y HA 0.278 4.829 4.550 0.001 0.000 0.330 34 Y C 0.003 175.935 175.900 0.053 0.000 1.156 34 Y CA -0.138 57.986 58.100 0.039 0.000 1.419 34 Y CB 0.312 38.791 38.460 0.030 0.000 1.250 34 Y HN 0.519 nan 8.280 nan 0.000 0.540 35 R N 5.188 125.480 120.500 -0.346 0.000 2.548 35 R HA 0.463 4.804 4.340 0.001 0.000 0.280 35 R C -1.309 174.760 176.300 -0.384 0.000 1.061 35 R CA -0.477 55.425 56.100 -0.330 0.000 0.915 35 R CB 1.544 31.793 30.300 -0.084 0.000 1.210 35 R HN 0.682 nan 8.270 nan 0.000 0.442 36 V N 4.094 123.803 119.914 -0.343 0.000 2.795 36 V HA 0.138 4.259 4.120 0.001 0.000 0.243 36 V C 0.846 176.906 176.094 -0.057 0.000 1.069 36 V CA 0.976 63.160 62.300 -0.193 0.000 1.089 36 V CB 0.060 31.801 31.823 -0.135 0.000 0.756 36 V HN 0.724 nan 8.190 nan 0.000 0.471 37 M N 0.436 120.034 119.600 -0.003 0.000 2.530 37 M HA 0.665 5.145 4.480 0.001 0.000 0.307 37 M C -0.931 175.397 176.300 0.045 0.000 1.161 37 M CA -0.929 54.402 55.300 0.051 0.000 0.903 37 M CB 1.942 34.622 32.600 0.132 0.000 1.711 37 M HN 0.158 nan 8.290 nan 0.000 0.451 38 D N 1.539 121.970 120.400 0.051 0.000 2.440 38 D HA 0.240 4.881 4.640 0.001 0.000 0.269 38 D C 0.474 176.811 176.300 0.062 0.000 1.249 38 D CA -0.371 53.656 54.000 0.044 0.000 1.055 38 D CB 0.592 41.408 40.800 0.026 0.000 1.104 38 D HN 0.740 nan 8.370 nan 0.000 0.561 39 R N -1.403 119.125 120.500 0.046 0.000 2.235 39 R HA -0.021 4.320 4.340 0.001 0.000 0.213 39 R C 1.030 177.365 176.300 0.059 0.000 1.059 39 R CA 0.646 56.782 56.100 0.060 0.000 0.997 39 R CB -0.028 30.287 30.300 0.026 0.000 0.884 39 R HN 0.393 nan 8.270 nan 0.000 0.462 40 Q N -0.485 119.310 119.800 -0.008 0.000 2.280 40 Q HA 0.147 4.488 4.340 0.001 0.000 0.202 40 Q C 0.869 176.880 176.000 0.018 0.000 0.903 40 Q CA 0.483 56.211 55.803 -0.125 0.000 0.948 40 Q CB 0.924 29.571 28.738 -0.151 0.000 1.058 40 Q HN 0.472 nan 8.270 nan 0.000 0.493 41 G N 1.080 109.970 108.800 0.150 0.000 2.153 41 G HA2 -0.236 3.724 3.960 0.001 0.000 0.252 41 G HA3 -0.236 3.724 3.960 0.001 0.000 0.252 41 G C -0.055 174.982 174.900 0.229 0.000 0.994 41 G CA 0.014 45.260 45.100 0.243 0.000 0.698 41 G HN 0.227 nan 8.290 nan 0.000 0.521 42 Q N 0.073 119.947 119.800 0.122 0.000 2.256 42 Q HA 0.451 4.791 4.340 0.001 0.000 0.254 42 Q C 0.906 176.957 176.000 0.085 0.000 0.916 42 Q CA -0.752 55.105 55.803 0.089 0.000 0.932 42 Q CB 1.316 30.072 28.738 0.029 0.000 1.207 42 Q HN 0.338 nan 8.270 nan 0.000 0.426 43 I N 3.835 124.452 120.570 0.079 0.000 2.598 43 I HA -0.078 4.092 4.170 0.001 0.000 0.284 43 I C 1.560 177.682 176.117 0.008 0.000 1.140 43 I CA 0.422 61.734 61.300 0.019 0.000 1.420 43 I CB 0.130 38.116 38.000 -0.023 0.000 1.387 43 I HN 0.663 nan 8.210 nan 0.000 0.553 44 I N 4.957 125.527 120.570 0.000 0.000 2.480 44 I HA -0.082 4.088 4.170 0.001 0.000 0.251 44 I C 0.820 176.944 176.117 0.012 0.000 1.124 44 I CA 0.846 62.150 61.300 0.007 0.000 1.444 44 I CB -0.017 37.985 38.000 0.005 0.000 1.098 44 I HN 0.572 nan 8.210 nan 0.000 0.428 45 N N 0.226 118.932 118.700 0.010 0.000 2.576 45 N HA 0.228 4.968 4.740 0.001 0.000 0.269 45 N C -2.138 173.384 175.510 0.020 0.000 1.058 45 N CA -2.044 51.022 53.050 0.026 0.000 0.860 45 N CB 1.607 40.123 38.487 0.048 0.000 1.249 45 N HN -0.244 nan 8.380 nan 0.000 0.525 46 P HA -0.159 nan 4.420 nan 0.000 0.217 46 P C 1.101 178.434 177.300 0.056 0.000 1.148 46 P CA 1.351 64.475 63.100 0.039 0.000 0.828 46 P CB 0.251 31.987 31.700 0.059 0.000 0.783 47 S N -1.258 114.475 115.700 0.056 0.000 2.507 47 S HA -0.103 4.367 4.470 0.001 0.000 0.235 47 S C 1.558 176.196 174.600 0.064 0.000 0.988 47 S CA 0.890 59.128 58.200 0.063 0.000 0.944 47 S CB -0.730 62.503 63.200 0.054 0.000 0.762 47 S HN 0.141 nan 8.310 nan 0.000 0.526 48 E N 1.126 121.359 120.200 0.055 0.000 2.472 48 E HA 0.145 4.496 4.350 0.001 0.000 0.196 48 E C -0.220 176.378 176.600 -0.003 0.000 1.033 48 E CA 0.019 56.466 56.400 0.078 0.000 0.886 48 E CB -0.134 29.656 29.700 0.150 0.000 0.944 48 E HN 0.552 nan 8.360 nan 0.000 0.492 49 D N 2.198 122.531 120.400 -0.112 0.000 2.383 49 D HA 0.010 4.651 4.640 0.001 0.000 0.252 49 D C -1.493 174.611 176.300 -0.327 0.000 1.166 49 D CA -1.869 51.916 54.000 -0.358 0.000 0.879 49 D CB 1.443 41.897 40.800 -0.578 0.000 1.164 49 D HN -0.106 nan 8.370 nan 0.000 0.462 50 P HA -0.052 nan 4.420 nan 0.000 0.241 50 P C -0.284 176.974 177.300 -0.069 0.000 1.191 50 P CA 0.175 63.224 63.100 -0.085 0.000 0.771 50 P CB 0.014 31.711 31.700 -0.004 0.000 0.929 51 H N -0.824 118.160 119.070 -0.142 0.000 2.604 51 H HA -0.127 4.429 4.556 0.001 0.000 0.321 51 H C 0.202 175.529 175.328 -0.002 0.000 1.132 51 H CA 0.158 56.174 56.048 -0.053 0.000 1.129 51 H CB -2.213 27.552 29.762 0.004 0.000 1.526 51 H HN 0.288 nan 8.280 nan 0.000 0.415 52 L N 1.753 122.968 121.223 -0.014 0.000 2.483 52 L HA 0.096 4.436 4.340 0.001 0.000 0.276 52 L C -1.100 175.869 176.870 0.166 0.000 1.213 52 L CA -1.425 53.436 54.840 0.035 0.000 0.843 52 L CB 0.157 42.191 42.059 -0.040 0.000 1.107 52 L HN 0.081 nan 8.230 nan 0.000 0.487 53 P HA 0.047 nan 4.420 nan 0.000 0.274 53 P C 0.091 177.341 177.300 -0.084 0.000 1.237 53 P CA -0.535 62.590 63.100 0.042 0.000 0.793 53 P CB 0.877 32.581 31.700 0.006 0.000 0.977 54 K N 1.481 121.632 120.400 -0.416 0.000 2.059 54 K HA -0.253 4.067 4.320 0.001 0.000 0.212 54 K C 1.859 178.247 176.600 -0.353 0.000 1.050 54 K CA 2.121 57.909 56.287 -0.832 0.000 0.927 54 K CB -0.156 31.615 32.500 -1.216 0.000 0.714 54 K HN 0.533 nan 8.250 nan 0.000 0.447 55 E N 0.522 120.587 120.200 -0.225 0.000 2.110 55 E HA -0.247 4.104 4.350 0.001 0.000 0.193 55 E C 1.980 178.545 176.600 -0.059 0.000 0.988 55 E CA 1.387 57.710 56.400 -0.128 0.000 0.804 55 E CB 0.037 29.681 29.700 -0.092 0.000 0.745 55 E HN 0.251 nan 8.360 nan 0.000 0.458 56 K N -0.051 120.340 120.400 -0.016 0.000 2.062 56 K HA -0.079 4.242 4.320 0.001 0.000 0.205 56 K C 1.988 178.637 176.600 0.081 0.000 1.051 56 K CA 1.181 57.502 56.287 0.057 0.000 0.941 56 K CB 0.151 32.693 32.500 0.069 0.000 0.719 56 K HN 0.029 nan 8.250 nan 0.000 0.440 57 V N 1.528 121.500 119.914 0.097 0.000 2.427 57 V HA -0.209 3.912 4.120 0.001 0.000 0.248 57 V C 2.206 178.354 176.094 0.090 0.000 1.051 57 V CA 1.389 63.791 62.300 0.171 0.000 1.048 57 V CB -0.376 31.706 31.823 0.431 0.000 0.666 57 V HN 0.308 nan 8.190 nan 0.000 0.456 58 L N -0.036 121.192 121.223 0.008 0.000 2.083 58 L HA -0.220 4.121 4.340 0.001 0.000 0.209 58 L C 2.597 179.411 176.870 -0.093 0.000 1.083 58 L CA 1.864 56.645 54.840 -0.098 0.000 0.752 58 L CB -0.577 41.402 42.059 -0.133 0.000 0.899 58 L HN 0.323 nan 8.230 nan 0.000 0.433 59 K N 0.617 120.998 120.400 -0.032 0.000 2.057 59 K HA -0.172 4.149 4.320 0.001 0.000 0.207 59 K C 2.146 178.805 176.600 0.099 0.000 1.049 59 K CA 1.143 57.428 56.287 -0.002 0.000 0.931 59 K CB -0.050 32.459 32.500 0.016 0.000 0.714 59 K HN 0.216 nan 8.250 nan 0.000 0.440 60 L N -0.096 121.215 121.223 0.147 0.000 1.990 60 L HA -0.244 4.097 4.340 0.001 0.000 0.213 60 L C 2.552 179.455 176.870 0.055 0.000 1.072 60 L CA 1.680 56.592 54.840 0.121 0.000 0.755 60 L CB -0.751 41.319 42.059 0.019 0.000 0.889 60 L HN 0.267 nan 8.230 nan 0.000 0.432 61 Y N 0.921 121.147 120.300 -0.123 0.000 2.163 61 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 61 Y C 2.598 178.405 175.900 -0.156 0.000 1.136 61 Y CA 1.561 59.543 58.100 -0.196 0.000 1.147 61 Y CB -0.104 38.121 38.460 -0.391 0.000 0.987 61 Y HN -0.012 nan 8.280 nan 0.000 0.509 62 K N -0.618 119.632 120.400 -0.250 0.000 2.097 62 K HA -0.113 4.207 4.320 0.001 0.000 0.205 62 K C 2.229 178.870 176.600 0.069 0.000 1.050 62 K CA 1.400 57.532 56.287 -0.258 0.000 0.938 62 K CB -0.167 31.971 32.500 -0.605 0.000 0.718 62 K HN 0.205 nan 8.250 nan 0.000 0.442 63 S N 1.237 116.961 115.700 0.041 0.000 2.368 63 S HA -0.097 4.374 4.470 0.001 0.000 0.224 63 S C 1.921 176.562 174.600 0.068 0.000 1.029 63 S CA 1.297 59.563 58.200 0.110 0.000 0.988 63 S CB -0.099 63.215 63.200 0.190 0.000 0.838 63 S HN 0.242 nan 8.310 nan 0.000 0.462 64 M N 1.267 120.865 119.600 -0.002 0.000 2.132 64 M HA -0.084 4.397 4.480 0.001 0.000 0.263 64 M C 2.521 178.796 176.300 -0.042 0.000 1.065 64 M CA 1.629 56.916 55.300 -0.022 0.000 1.122 64 M CB -1.024 31.545 32.600 -0.051 0.000 1.365 64 M HN 0.457 nan 8.290 nan 0.000 0.411 65 T N -0.699 113.784 114.554 -0.117 0.000 2.942 65 T HA -0.045 4.305 4.350 0.001 0.000 0.265 65 T C 1.700 176.417 174.700 0.029 0.000 1.062 65 T CA 0.636 62.700 62.100 -0.060 0.000 1.139 65 T CB -0.468 68.348 68.868 -0.087 0.000 0.883 65 T HN 0.214 nan 8.240 nan 0.000 0.468 66 L N 0.724 122.020 121.223 0.122 0.000 2.083 66 L HA 0.205 4.546 4.340 0.001 0.000 0.209 66 L C 2.262 179.123 176.870 -0.016 0.000 1.083 66 L CA 1.297 56.166 54.840 0.048 0.000 0.752 66 L CB -1.047 41.112 42.059 0.165 0.000 0.899 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 L N -0.061 121.156 121.223 -0.009 0.000 2.046 67 L HA -0.230 4.111 4.340 0.001 0.000 0.208 67 L C 2.338 179.204 176.870 -0.007 0.000 1.077 67 L CA 1.929 56.733 54.840 -0.060 0.000 0.747 67 L CB -1.067 40.962 42.059 -0.049 0.000 0.896 67 L HN 0.513 nan 8.230 nan 0.000 0.432 68 N N -1.351 117.374 118.700 0.042 0.000 2.188 68 N HA -0.183 4.558 4.740 0.001 0.000 0.184 68 N C 1.552 177.107 175.510 0.075 0.000 1.018 68 N CA 1.853 54.974 53.050 0.119 0.000 0.858 68 N CB 0.055 38.598 38.487 0.093 0.000 0.989 68 N HN 0.434 nan 8.380 nan 0.000 0.426 69 T N 1.397 115.943 114.554 -0.014 0.000 2.708 69 T HA -0.132 4.218 4.350 0.001 0.000 0.266 69 T C 1.932 176.599 174.700 -0.056 0.000 1.037 69 T CA 1.213 63.276 62.100 -0.061 0.000 1.146 69 T CB -0.146 68.643 68.868 -0.131 0.000 0.865 69 T HN 0.287 nan 8.240 nan 0.000 0.435 70 M N 0.900 120.463 119.600 -0.062 0.000 2.117 70 M HA -0.142 4.339 4.480 0.001 0.000 0.262 70 M C 1.671 177.935 176.300 -0.060 0.000 1.065 70 M CA 1.705 56.958 55.300 -0.078 0.000 1.114 70 M CB -0.163 32.360 32.600 -0.128 0.000 1.361 70 M HN 0.023 nan 8.290 nan 0.000 0.408 71 D N 0.238 120.657 120.400 0.032 0.000 2.123 71 D HA -0.155 4.486 4.640 0.001 0.000 0.196 71 D C 2.032 178.396 176.300 0.107 0.000 0.992 71 D CA 1.331 55.407 54.000 0.125 0.000 0.833 71 D CB -0.230 40.625 40.800 0.092 0.000 0.954 71 D HN 0.416 nan 8.370 nan 0.000 0.455 72 R N -0.044 120.539 120.500 0.138 0.000 2.081 72 R HA -0.020 4.320 4.340 0.001 0.000 0.235 72 R C 2.549 178.854 176.300 0.008 0.000 1.131 72 R CA 0.715 56.888 56.100 0.122 0.000 0.960 72 R CB -0.218 30.112 30.300 0.051 0.000 0.856 72 R HN 0.245 nan 8.270 nan 0.000 0.436 73 I N 0.667 121.177 120.570 -0.100 0.000 2.202 73 I HA -0.275 3.895 4.170 0.001 0.000 0.242 73 I C 2.160 178.124 176.117 -0.256 0.000 1.091 73 I CA 1.297 62.464 61.300 -0.221 0.000 1.368 73 I CB -0.173 37.656 38.000 -0.285 0.000 1.058 73 I HN 0.141 nan 8.210 nan 0.000 0.410 74 L N -0.834 120.195 121.223 -0.325 0.000 2.156 74 L HA -0.220 4.121 4.340 0.001 0.000 0.208 74 L C 2.623 179.146 176.870 -0.577 0.000 1.095 74 L CA 1.121 55.639 54.840 -0.536 0.000 0.770 74 L CB -0.635 40.809 42.059 -1.026 0.000 0.914 74 L HN 0.261 nan 8.230 nan 0.000 0.439 75 Y N 1.392 121.405 120.300 -0.479 0.000 2.145 75 Y HA -0.331 4.220 4.550 0.001 0.000 0.286 75 Y C 2.628 178.468 175.900 -0.099 0.000 1.145 75 Y CA 2.122 60.130 58.100 -0.152 0.000 1.148 75 Y CB 0.013 38.493 38.460 0.034 0.000 0.981 75 Y HN 0.167 nan 8.280 nan 0.000 0.507 76 E N -0.369 119.830 120.200 -0.002 0.000 2.110 76 E HA -0.196 4.154 4.350 0.001 0.000 0.193 76 E C 2.440 178.970 176.600 -0.116 0.000 0.988 76 E CA 1.525 57.888 56.400 -0.062 0.000 0.804 76 E CB -0.629 29.052 29.700 -0.032 0.000 0.745 76 E HN 0.342 nan 8.360 nan 0.000 0.458 77 S N -0.680 114.956 115.700 -0.106 0.000 2.383 77 S HA -0.204 4.266 4.470 0.001 0.000 0.229 77 S C 1.901 176.459 174.600 -0.070 0.000 1.030 77 S CA 1.439 59.649 58.200 0.016 0.000 1.002 77 S CB -0.318 63.031 63.200 0.248 0.000 0.829 77 S HN 0.346 nan 8.310 nan 0.000 0.467 78 Q N 1.015 120.706 119.800 -0.182 0.000 2.046 78 Q HA -0.037 4.303 4.340 0.001 0.000 0.200 78 Q C 2.244 178.123 176.000 -0.200 0.000 0.975 78 Q CA 1.177 56.860 55.803 -0.200 0.000 0.836 78 Q CB -0.351 28.233 28.738 -0.257 0.000 0.896 78 Q HN 0.478 nan 8.270 nan 0.000 0.428 79 R N 0.337 120.669 120.500 -0.281 0.000 2.170 79 R HA -0.138 4.203 4.340 0.001 0.000 0.242 79 R C 1.967 178.207 176.300 -0.100 0.000 1.145 79 R CA 1.172 57.148 56.100 -0.206 0.000 0.984 79 R CB -0.171 30.011 30.300 -0.197 0.000 0.869 79 R HN 0.501 nan 8.270 nan 0.000 0.455 80 Q N -0.801 118.956 119.800 -0.072 0.000 2.403 80 Q HA 0.097 4.438 4.340 0.001 0.000 0.203 80 Q C 0.718 176.708 176.000 -0.017 0.000 0.932 80 Q CA 0.475 56.262 55.803 -0.026 0.000 0.945 80 Q CB 0.710 29.451 28.738 0.005 0.000 1.045 80 Q HN 0.543 nan 8.270 nan 0.000 0.511 81 G N 1.562 110.341 108.800 -0.036 0.000 2.143 81 G HA2 -0.330 3.630 3.960 0.001 0.000 0.249 81 G HA3 -0.330 3.630 3.960 0.001 0.000 0.249 81 G C 0.738 175.625 174.900 -0.021 0.000 0.981 81 G CA 0.503 45.587 45.100 -0.027 0.000 0.665 81 G HN 0.340 nan 8.290 nan 0.000 0.528 82 R N -0.200 120.294 120.500 -0.010 0.000 2.161 82 R HA 0.364 4.705 4.340 0.001 0.000 0.213 82 R C 1.662 177.878 176.300 -0.141 0.000 1.055 82 R CA 1.363 57.469 56.100 0.011 0.000 0.996 82 R CB 0.050 30.435 30.300 0.141 0.000 0.901 82 R HN 0.777 nan 8.270 nan 0.000 0.456 83 I N -2.934 117.507 120.570 -0.216 0.000 2.846 83 I HA 0.353 4.524 4.170 0.001 0.000 0.307 83 I C 0.855 176.898 176.117 -0.124 0.000 1.053 83 I CA -0.871 60.243 61.300 -0.309 0.000 1.050 83 I CB 2.317 40.046 38.000 -0.452 0.000 1.239 83 I HN -0.130 nan 8.210 nan 0.000 0.439 84 S N 2.530 118.195 115.700 -0.059 0.000 2.501 84 S HA 0.235 4.705 4.470 0.001 0.000 0.220 84 S C 0.006 174.688 174.600 0.136 0.000 0.997 84 S CA 0.135 58.347 58.200 0.021 0.000 0.919 84 S CB -0.243 62.968 63.200 0.019 0.000 0.778 84 S HN 0.728 nan 8.310 nan 0.000 0.523 85 F N -0.323 119.588 119.950 -0.066 0.000 2.725 85 F HA 0.634 5.162 4.527 0.001 0.000 0.309 85 F C -2.006 173.821 175.800 0.046 0.000 1.132 85 F CA -1.312 56.664 58.000 -0.040 0.000 0.957 85 F CB 0.941 39.903 39.000 -0.064 0.000 1.286 85 F HN 0.036 nan 8.300 nan 0.000 0.440 86 Y N 4.992 124.683 120.300 -1.015 0.000 2.592 86 Y HA 0.729 5.280 4.550 0.001 0.000 0.334 86 Y C -1.965 173.353 175.900 -0.971 0.000 1.136 86 Y CA -1.388 56.249 58.100 -0.771 0.000 1.042 86 Y CB 1.899 40.152 38.460 -0.345 0.000 1.325 86 Y HN 0.556 nan 8.280 nan 0.000 0.457 87 M N 4.446 123.241 119.600 -1.341 0.000 2.190 87 M HA 0.329 4.809 4.480 0.001 0.000 0.312 87 M C -0.324 175.410 176.300 -0.943 0.000 0.990 87 M CA -0.628 54.110 55.300 -0.937 0.000 0.927 87 M CB 1.497 33.650 32.600 -0.745 0.000 1.571 87 M HN 0.809 nan 8.290 nan 0.000 0.427 88 T N -0.801 113.410 114.554 -0.571 0.000 2.847 88 T HA 0.441 4.791 4.350 0.001 0.000 0.279 88 T C 0.608 175.008 174.700 -0.500 0.000 0.984 88 T CA -0.612 61.129 62.100 -0.599 0.000 0.988 88 T CB 1.255 69.519 68.868 -1.008 0.000 1.040 88 T HN 0.609 nan 8.240 nan 0.000 0.528 89 N N -0.415 118.001 118.700 -0.474 0.000 2.200 89 N HA 0.092 4.832 4.740 0.001 0.000 0.224 89 N C -0.891 174.580 175.510 -0.065 0.000 1.179 89 N CA -0.135 52.780 53.050 -0.226 0.000 0.877 89 N CB 0.216 38.604 38.487 -0.165 0.000 1.072 89 N HN 0.546 nan 8.380 nan 0.000 0.519 90 Y N 1.209 121.494 120.300 -0.025 0.000 2.721 90 Y HA 0.175 4.726 4.550 0.001 0.000 0.329 90 Y C 1.853 177.744 175.900 -0.015 0.000 1.211 90 Y CA 0.607 58.717 58.100 0.016 0.000 1.512 90 Y CB -0.193 38.275 38.460 0.012 0.000 1.249 90 Y HN 0.316 nan 8.280 nan 0.000 0.549 91 G N 2.279 111.126 108.800 0.079 0.000 2.234 91 G HA2 -0.271 3.690 3.960 0.001 0.000 0.235 91 G HA3 -0.271 3.690 3.960 0.001 0.000 0.235 91 G C 0.716 175.557 174.900 -0.098 0.000 0.997 91 G CA 0.238 45.240 45.100 -0.163 0.000 0.623 91 G HN 0.612 nan 8.290 nan 0.000 0.514 92 E N 0.104 120.310 120.200 0.009 0.000 2.538 92 E HA 0.260 4.610 4.350 0.001 0.000 0.207 92 E C 1.431 178.107 176.600 0.126 0.000 1.002 92 E CA 0.139 56.583 56.400 0.073 0.000 0.952 92 E CB 0.289 30.055 29.700 0.110 0.000 1.031 92 E HN 0.509 nan 8.360 nan 0.000 0.476 93 E N 0.847 121.096 120.200 0.081 0.000 2.204 93 E HA -0.127 4.223 4.350 0.001 0.000 0.195 93 E C 2.082 178.728 176.600 0.077 0.000 0.990 93 E CA 1.212 57.666 56.400 0.090 0.000 0.821 93 E CB -0.276 29.479 29.700 0.092 0.000 0.750 93 E HN 0.333 nan 8.360 nan 0.000 0.477 94 G N 0.614 109.445 108.800 0.051 0.000 2.402 94 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 94 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 94 G C 1.779 176.694 174.900 0.025 0.000 1.162 94 G CA 1.485 46.598 45.100 0.021 0.000 0.777 94 G HN 0.448 nan 8.290 nan 0.000 0.539 95 T N -1.726 112.857 114.554 0.049 0.000 2.867 95 T HA -0.101 4.250 4.350 0.001 0.000 0.268 95 T C 2.048 176.580 174.700 -0.281 0.000 1.057 95 T CA 1.693 63.789 62.100 -0.007 0.000 1.136 95 T CB -0.416 68.478 68.868 0.043 0.000 0.874 95 T HN 0.433 nan 8.240 nan 0.000 0.466 96 H N 0.504 119.514 119.070 -0.099 0.000 2.547 96 H HA 0.336 4.892 4.556 0.001 0.000 0.272 96 H C 2.415 177.667 175.328 -0.127 0.000 0.971 96 H CA 0.861 56.794 56.048 -0.191 0.000 1.245 96 H CB 0.173 29.791 29.762 -0.240 0.000 1.440 96 H HN 0.404 nan 8.280 nan 0.000 0.540 97 V N -2.287 117.626 119.914 -0.003 0.000 2.535 97 V HA 0.137 4.257 4.120 0.001 0.000 0.246 97 V C 2.299 178.284 176.094 -0.181 0.000 1.045 97 V CA 1.523 63.766 62.300 -0.096 0.000 1.058 97 V CB -0.852 30.969 31.823 -0.004 0.000 0.689 97 V HN 0.365 nan 8.190 nan 0.000 0.461 98 G N 1.302 110.055 108.800 -0.079 0.000 2.418 98 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 98 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 98 G C 1.841 176.757 174.900 0.026 0.000 1.158 98 G CA 1.632 46.735 45.100 0.004 0.000 0.771 98 G HN 0.786 nan 8.290 nan 0.000 0.545 99 S N 1.055 116.717 115.700 -0.063 0.000 2.377 99 S HA 0.268 4.739 4.470 0.001 0.000 0.223 99 S C 2.625 177.169 174.600 -0.093 0.000 1.030 99 S CA 1.272 59.419 58.200 -0.089 0.000 0.970 99 S CB -0.425 62.601 63.200 -0.290 0.000 0.830 99 S HN 0.538 nan 8.310 nan 0.000 0.473 100 A N 2.301 125.048 122.820 -0.121 0.000 1.908 100 A HA 0.251 4.572 4.320 0.001 0.000 0.218 100 A C 2.499 179.927 177.584 -0.260 0.000 1.181 100 A CA 1.775 53.744 52.037 -0.113 0.000 0.627 100 A CB -1.480 17.478 19.000 -0.069 0.000 0.818 100 A HN 0.908 nan 8.150 nan 0.000 0.445 101 A N -0.604 121.893 122.820 -0.538 0.000 2.070 101 A HA 0.239 4.559 4.320 0.001 0.000 0.220 101 A C 2.176 179.836 177.584 0.126 0.000 1.159 101 A CA 1.720 53.539 52.037 -0.364 0.000 0.656 101 A CB -0.601 18.231 19.000 -0.280 0.000 0.800 101 A HN 1.068 nan 8.150 nan 0.000 0.453 102 A N -1.066 121.740 122.820 -0.023 0.000 2.238 102 A HA 0.503 4.823 4.320 0.001 0.000 0.210 102 A C 0.781 178.295 177.584 -0.117 0.000 1.179 102 A CA -0.143 51.751 52.037 -0.240 0.000 0.827 102 A CB -0.168 18.506 19.000 -0.544 0.000 0.856 102 A HN 0.409 nan 8.150 nan 0.000 0.488 103 L N 0.301 121.506 121.223 -0.030 0.000 2.399 103 L HA 0.334 4.674 4.340 0.001 0.000 0.265 103 L C -0.624 176.274 176.870 0.045 0.000 1.089 103 L CA -1.062 53.777 54.840 -0.002 0.000 0.802 103 L CB 0.737 42.818 42.059 0.036 0.000 1.180 103 L HN 0.065 nan 8.230 nan 0.000 0.454 104 D N 0.573 120.988 120.400 0.026 0.000 2.341 104 D HA 0.047 4.687 4.640 0.001 0.000 0.245 104 D C 0.938 177.275 176.300 0.061 0.000 1.106 104 D CA -0.146 53.878 54.000 0.040 0.000 0.905 104 D CB 0.660 41.462 40.800 0.005 0.000 1.202 104 D HN 0.354 nan 8.370 nan 0.000 0.426 105 N N 0.064 118.814 118.700 0.084 0.000 2.258 105 N HA -0.140 4.600 4.740 0.001 0.000 0.187 105 N C 1.324 176.895 175.510 0.100 0.000 1.012 105 N CA 1.309 54.430 53.050 0.119 0.000 0.870 105 N CB -0.050 38.506 38.487 0.115 0.000 0.977 105 N HN 0.546 nan 8.380 nan 0.000 0.434 106 T N -2.693 111.838 114.554 -0.038 0.000 3.086 106 T HA 0.117 4.468 4.350 0.001 0.000 0.250 106 T C 0.210 174.718 174.700 -0.320 0.000 1.074 106 T CA -0.474 61.423 62.100 -0.338 0.000 0.988 106 T CB 0.226 68.901 68.868 -0.321 0.000 0.988 106 T HN -0.153 nan 8.240 nan 0.000 0.530 107 D N 1.987 122.329 120.400 -0.097 0.000 2.424 107 D HA 0.236 4.877 4.640 0.001 0.000 0.244 107 D C -0.186 176.119 176.300 0.009 0.000 1.134 107 D CA -0.322 53.651 54.000 -0.045 0.000 0.881 107 D CB 1.039 41.837 40.800 -0.004 0.000 1.191 107 D HN 0.196 nan 8.370 nan 0.000 0.445 108 L N 2.967 124.206 121.223 0.026 0.000 2.326 108 L HA 0.241 4.581 4.340 0.001 0.000 0.278 108 L C -0.780 176.141 176.870 0.086 0.000 1.092 108 L CA -0.282 54.599 54.840 0.068 0.000 0.810 108 L CB 1.388 43.498 42.059 0.085 0.000 1.153 108 L HN 0.080 nan 8.230 nan 0.000 0.439 109 V N 5.693 125.610 119.914 0.005 0.000 2.459 109 V HA 0.473 4.594 4.120 0.001 0.000 0.295 109 V C -0.506 175.424 176.094 -0.274 0.000 1.029 109 V CA -0.433 61.864 62.300 -0.004 0.000 0.874 109 V CB 1.369 33.221 31.823 0.048 0.000 0.985 109 V HN 0.519 nan 8.190 nan 0.000 0.438 110 F N 2.245 122.131 119.950 -0.107 0.000 2.522 110 F HA 0.920 5.448 4.527 0.001 0.000 0.324 110 F C 0.775 176.557 175.800 -0.031 0.000 1.077 110 F CA -0.043 57.875 58.000 -0.138 0.000 0.944 110 F CB 2.372 41.356 39.000 -0.026 0.000 1.175 110 F HN 0.687 nan 8.300 nan 0.000 0.468 111 G N 0.969 109.812 108.800 0.072 0.000 2.677 111 G HA2 0.491 4.451 3.960 0.001 0.000 0.283 111 G HA3 0.491 4.451 3.960 0.001 0.000 0.283 111 G C -1.438 173.510 174.900 0.079 0.000 1.221 111 G CA -0.119 45.083 45.100 0.170 0.000 0.851 111 G HN 0.485 nan 8.290 nan 0.000 0.504 112 Q N -2.260 117.574 119.800 0.057 0.000 2.942 112 Q HA 0.452 4.792 4.340 0.001 0.000 0.278 112 Q C 0.341 176.313 176.000 -0.047 0.000 1.046 112 Q CA -0.266 55.469 55.803 -0.113 0.000 0.578 112 Q CB -0.168 28.496 28.738 -0.124 0.000 4.423 112 Q HN 0.518 nan 8.270 nan 0.000 0.274 113 Y N -0.118 120.169 120.300 -0.022 0.000 2.457 113 Y HA 0.318 4.868 4.550 0.001 0.000 0.263 113 Y C 0.820 176.642 175.900 -0.131 0.000 1.164 113 Y CA -0.291 57.752 58.100 -0.095 0.000 1.274 113 Y CB 1.015 39.424 38.460 -0.085 0.000 1.097 113 Y HN 0.024 nan 8.280 nan 0.000 0.523 114 R N 0.400 120.903 120.500 0.005 0.000 2.613 114 R HA 0.142 4.483 4.340 0.001 0.000 0.361 114 R C -0.519 175.420 176.300 -0.601 0.000 1.072 114 R CA 0.186 56.173 56.100 -0.188 0.000 1.089 114 R CB 0.205 30.462 30.300 -0.072 0.000 1.343 114 R HN 0.308 nan 8.270 nan 0.000 0.571 115 E N -0.048 119.921 120.200 -0.386 0.000 3.167 115 E HA 0.289 4.640 4.350 0.001 0.000 0.210 115 E C 0.795 177.270 176.600 -0.208 0.000 1.004 115 E CA -0.060 55.922 56.400 -0.697 0.000 1.256 115 E CB 1.074 30.394 29.700 -0.633 0.000 1.193 115 E HN 0.103 nan 8.360 nan 0.000 0.448 116 A N 0.552 123.277 122.820 -0.159 0.000 2.015 116 A HA 0.013 4.334 4.320 0.001 0.000 0.219 116 A C 2.190 179.733 177.584 -0.068 0.000 1.163 116 A CA 1.400 53.411 52.037 -0.043 0.000 0.646 116 A CB -0.657 18.322 19.000 -0.035 0.000 0.806 116 A HN 0.425 nan 8.150 nan 0.000 0.448 117 G N -0.453 108.280 108.800 -0.111 0.000 2.448 117 G HA2 -0.085 3.876 3.960 0.001 0.000 0.219 117 G HA3 -0.085 3.876 3.960 0.001 0.000 0.219 117 G C 1.407 176.359 174.900 0.088 0.000 1.127 117 G CA 1.175 46.279 45.100 0.007 0.000 0.766 117 G HN 0.312 nan 8.290 nan 0.000 0.552 118 V N 0.696 120.643 119.914 0.054 0.000 2.307 118 V HA -0.116 4.005 4.120 0.001 0.000 0.245 118 V C 2.865 179.021 176.094 0.102 0.000 1.045 118 V CA 1.365 63.745 62.300 0.135 0.000 1.024 118 V CB -0.426 31.525 31.823 0.214 0.000 0.651 118 V HN 0.348 nan 8.190 nan 0.000 0.449 119 L N -1.196 119.951 121.223 -0.128 0.000 2.046 119 L HA -0.228 4.112 4.340 0.001 0.000 0.208 119 L C 2.515 179.437 176.870 0.086 0.000 1.077 119 L CA 1.845 56.536 54.840 -0.249 0.000 0.747 119 L CB -0.448 41.196 42.059 -0.692 0.000 0.896 119 L HN 0.360 nan 8.230 nan 0.000 0.432 120 M N -1.065 118.692 119.600 0.262 0.000 2.108 120 M HA -0.292 4.188 4.480 0.001 0.000 0.261 120 M C 2.168 178.578 176.300 0.184 0.000 1.066 120 M CA 1.872 57.344 55.300 0.287 0.000 1.107 120 M CB -0.581 32.133 32.600 0.190 0.000 1.356 120 M HN 0.194 nan 8.290 nan 0.000 0.406 121 Y N 0.311 120.662 120.300 0.086 0.000 2.224 121 Y HA -0.096 4.455 4.550 0.001 0.000 0.289 121 Y C 1.612 177.558 175.900 0.075 0.000 1.146 121 Y CA 1.699 59.844 58.100 0.075 0.000 1.182 121 Y CB -0.085 38.420 38.460 0.075 0.000 0.983 121 Y HN 0.171 nan 8.280 nan 0.000 0.524 122 R N 0.979 121.556 120.500 0.128 0.000 2.340 122 R HA -0.040 4.300 4.340 0.001 0.000 0.215 122 R C -0.472 175.835 176.300 0.013 0.000 1.017 122 R CA 0.837 56.974 56.100 0.061 0.000 1.111 122 R CB -0.340 30.031 30.300 0.118 0.000 1.049 122 R HN 0.365 nan 8.270 nan 0.000 0.490 123 D N -0.835 119.564 120.400 -0.001 0.000 2.907 123 D HA -0.250 4.390 4.640 0.001 0.000 0.226 123 D C -0.723 175.593 176.300 0.026 0.000 1.141 123 D CA 0.894 54.897 54.000 0.004 0.000 0.779 123 D CB -1.551 39.230 40.800 -0.033 0.000 1.095 123 D HN 0.286 nan 8.370 nan 0.000 0.430 124 Y N 1.143 121.356 120.300 -0.145 0.000 2.632 124 Y HA 0.265 4.815 4.550 0.001 0.000 0.329 124 Y C -1.807 173.938 175.900 -0.259 0.000 1.174 124 Y CA -1.581 56.328 58.100 -0.319 0.000 1.469 124 Y CB 0.500 38.561 38.460 -0.666 0.000 1.242 124 Y HN -0.099 nan 8.280 nan 0.000 0.540 125 P HA 0.025 nan 4.420 nan 0.000 0.268 125 P C 0.768 177.898 177.300 -0.284 0.000 1.205 125 P CA 0.177 63.070 63.100 -0.344 0.000 0.771 125 P CB 0.775 32.269 31.700 -0.342 0.000 0.858 126 L N 1.548 122.772 121.223 0.001 0.000 2.079 126 L HA -0.224 4.117 4.340 0.001 0.000 0.210 126 L C 2.327 179.233 176.870 0.060 0.000 1.081 126 L CA 1.735 56.668 54.840 0.156 0.000 0.752 126 L CB -0.663 41.459 42.059 0.104 0.000 0.896 126 L HN 0.538 nan 8.230 nan 0.000 0.433 127 E N 0.742 120.907 120.200 -0.059 0.000 2.160 127 E HA -0.226 4.124 4.350 0.001 0.000 0.195 127 E C 2.242 178.780 176.600 -0.103 0.000 0.991 127 E CA 1.091 57.448 56.400 -0.071 0.000 0.810 127 E CB 0.016 29.654 29.700 -0.102 0.000 0.742 127 E HN 0.532 nan 8.360 nan 0.000 0.466 128 L N -0.437 120.610 121.223 -0.293 0.000 2.209 128 L HA -0.015 4.326 4.340 0.001 0.000 0.207 128 L C 2.127 178.922 176.870 -0.126 0.000 1.094 128 L CA 0.209 54.831 54.840 -0.364 0.000 0.790 128 L CB -0.275 41.266 42.059 -0.863 0.000 0.932 128 L HN 0.133 nan 8.230 nan 0.000 0.447 129 F N 0.306 120.182 119.950 -0.124 0.000 2.126 129 F HA -0.230 4.297 4.527 0.001 0.000 0.299 129 F C 2.507 178.453 175.800 0.244 0.000 1.096 129 F CA 1.577 59.608 58.000 0.053 0.000 1.255 129 F CB -0.488 38.480 39.000 -0.053 0.000 0.997 129 F HN 0.001 nan 8.300 nan 0.000 0.479 130 M N -0.904 118.912 119.600 0.360 0.000 2.349 130 M HA 0.002 4.483 4.480 0.001 0.000 0.266 130 M C 2.372 178.867 176.300 0.326 0.000 1.076 130 M CA 1.062 56.575 55.300 0.355 0.000 1.126 130 M CB -0.575 32.182 32.600 0.261 0.000 1.392 130 M HN 0.144 nan 8.290 nan 0.000 0.440 131 A N 0.164 123.100 122.820 0.193 0.000 1.933 131 A HA -0.186 4.135 4.320 0.001 0.000 0.218 131 A C 2.212 179.921 177.584 0.209 0.000 1.175 131 A CA 1.441 53.568 52.037 0.150 0.000 0.628 131 A CB -0.592 18.444 19.000 0.060 0.000 0.814 131 A HN 0.430 nan 8.150 nan 0.000 0.444 132 Q N -0.296 119.674 119.800 0.283 0.000 2.083 132 Q HA -0.139 4.202 4.340 0.001 0.000 0.198 132 Q C 2.199 178.345 176.000 0.244 0.000 0.969 132 Q CA 1.862 57.840 55.803 0.290 0.000 0.838 132 Q CB -0.577 28.430 28.738 0.448 0.000 0.900 132 Q HN 0.670 nan 8.270 nan 0.000 0.436 133 C N -0.106 119.375 119.300 0.301 0.000 2.435 133 C HA -0.111 4.349 4.460 0.001 0.000 0.279 133 C C 2.301 177.263 174.990 -0.047 0.000 1.321 133 C CA 0.353 59.460 59.018 0.149 0.000 1.752 133 C CB -1.266 26.581 27.740 0.177 0.000 1.959 133 C HN 0.494 nan 8.230 nan 0.000 0.500 134 Y N 0.498 120.830 120.300 0.054 0.000 2.523 134 Y HA 0.219 4.769 4.550 0.001 0.000 0.279 134 Y C 2.026 177.911 175.900 -0.025 0.000 1.139 134 Y CA 0.884 58.972 58.100 -0.020 0.000 1.296 134 Y CB -0.536 37.871 38.460 -0.088 0.000 1.045 134 Y HN 0.382 nan 8.280 nan 0.000 0.538 135 G N 1.801 110.671 108.800 0.117 0.000 2.323 135 G HA2 -0.363 3.597 3.960 0.001 0.000 0.292 135 G HA3 -0.363 3.597 3.960 0.001 0.000 0.292 135 G C -0.119 174.809 174.900 0.047 0.000 1.040 135 G CA 0.431 45.576 45.100 0.074 0.000 0.942 135 G HN 0.541 nan 8.290 nan 0.000 0.506 136 N N -0.641 118.096 118.700 0.061 0.000 2.476 136 N HA 0.535 5.276 4.740 0.001 0.000 0.287 136 N C 1.883 177.395 175.510 0.004 0.000 1.262 136 N CA -0.634 52.415 53.050 -0.001 0.000 0.980 136 N CB 0.224 38.694 38.487 -0.029 0.000 1.163 136 N HN 0.621 nan 8.380 nan 0.000 0.592 137 I N -3.793 116.769 120.570 -0.014 0.000 2.567 137 I HA -0.096 4.074 4.170 0.001 0.000 0.257 137 I C 0.919 177.041 176.117 0.009 0.000 1.184 137 I CA 1.141 62.444 61.300 0.005 0.000 1.451 137 I CB -0.359 37.642 38.000 0.001 0.000 1.089 137 I HN 0.304 nan 8.210 nan 0.000 0.441 138 S N -0.031 115.668 115.700 -0.002 0.000 2.562 138 S HA -0.020 4.450 4.470 0.001 0.000 0.221 138 S C 0.571 175.180 174.600 0.015 0.000 0.975 138 S CA 0.129 58.325 58.200 -0.006 0.000 0.918 138 S CB -0.609 62.575 63.200 -0.028 0.000 0.772 138 S HN 0.541 nan 8.310 nan 0.000 0.531 139 D N 1.430 121.855 120.400 0.041 0.000 2.371 139 D HA 0.113 4.753 4.640 0.001 0.000 0.256 139 D C 0.944 177.284 176.300 0.068 0.000 1.193 139 D CA 0.019 54.062 54.000 0.072 0.000 0.881 139 D CB 0.417 41.273 40.800 0.094 0.000 1.143 139 D HN 0.087 nan 8.370 nan 0.000 0.473 140 L N 3.112 124.380 121.223 0.074 0.000 2.362 140 L HA 0.053 4.394 4.340 0.001 0.000 0.219 140 L C 2.147 179.061 176.870 0.074 0.000 1.134 140 L CA 0.775 55.654 54.840 0.066 0.000 0.807 140 L CB -0.100 41.998 42.059 0.065 0.000 0.927 140 L HN 0.543 nan 8.230 nan 0.000 0.447 141 G N -0.604 108.251 108.800 0.093 0.000 2.920 141 G HA2 -0.062 3.898 3.960 0.001 0.000 0.208 141 G HA3 -0.062 3.898 3.960 0.001 0.000 0.208 141 G C 0.857 175.798 174.900 0.070 0.000 1.159 141 G CA -0.223 44.929 45.100 0.087 0.000 0.784 141 G HN 0.386 nan 8.290 nan 0.000 0.535 142 K N -1.419 119.021 120.400 0.068 0.000 3.088 142 K HA -0.218 4.102 4.320 0.001 0.000 0.273 142 K C 1.345 177.984 176.600 0.065 0.000 1.111 142 K CA 0.367 56.692 56.287 0.063 0.000 0.803 142 K CB -1.738 30.797 32.500 0.058 0.000 1.226 142 K HN 1.060 nan 8.250 nan 0.000 0.485 143 G N 0.101 108.941 108.800 0.067 0.000 2.168 143 G HA2 -0.380 3.581 3.960 0.001 0.000 0.257 143 G HA3 -0.380 3.581 3.960 0.001 0.000 0.257 143 G C 0.697 175.622 174.900 0.042 0.000 0.997 143 G CA 0.862 45.999 45.100 0.062 0.000 0.708 143 G HN 0.504 nan 8.290 nan 0.000 0.520 144 R N -0.711 119.806 120.500 0.028 0.000 2.173 144 R HA 0.158 4.498 4.340 0.001 0.000 0.208 144 R C 1.378 177.655 176.300 -0.038 0.000 1.035 144 R CA 0.647 56.746 56.100 -0.003 0.000 1.004 144 R CB 0.134 30.432 30.300 -0.004 0.000 0.917 144 R HN 0.521 nan 8.270 nan 0.000 0.462 145 Q N 0.285 120.060 119.800 -0.042 0.000 2.215 145 Q HA 0.294 4.635 4.340 0.001 0.000 0.256 145 Q C -0.263 175.617 176.000 -0.200 0.000 0.972 145 Q CA -0.623 55.094 55.803 -0.142 0.000 0.889 145 Q CB 1.945 30.621 28.738 -0.103 0.000 1.281 145 Q HN 0.047 nan 8.270 nan 0.000 0.456 146 M N 1.921 121.267 119.600 -0.423 0.000 2.252 146 M HA 0.077 4.557 4.480 0.001 0.000 0.321 146 M C -2.079 174.137 176.300 -0.139 0.000 1.070 146 M CA -1.141 53.947 55.300 -0.354 0.000 1.143 146 M CB -0.109 32.155 32.600 -0.560 0.000 1.498 146 M HN 0.231 nan 8.290 nan 0.000 0.445 147 P HA -0.061 nan 4.420 nan 0.000 0.269 147 P C 0.236 177.668 177.300 0.220 0.000 1.211 147 P CA 0.316 63.517 63.100 0.168 0.000 0.781 147 P CB 0.309 32.146 31.700 0.229 0.000 0.877 148 V N -1.333 118.506 119.914 -0.125 0.000 2.418 148 V HA -0.282 3.839 4.120 0.001 0.000 0.129 148 V C 0.053 175.746 176.094 -0.668 0.000 0.469 148 V CA 1.435 63.306 62.300 -0.716 0.000 1.298 148 V CB -3.085 28.474 31.823 -0.440 0.000 1.512 148 V HN 0.742 nan 8.190 nan 0.000 1.004 149 H N 0.696 119.556 119.070 -0.350 0.000 2.799 149 H HA 0.381 4.937 4.556 0.001 0.000 0.225 149 H C 0.198 175.519 175.328 -0.012 0.000 1.904 149 H CA 0.117 56.123 56.048 -0.071 0.000 1.344 149 H CB -0.079 29.701 29.762 0.029 0.000 1.744 149 H HN 0.668 nan 8.280 nan 0.000 0.542 150 Y N 0.500 120.947 120.300 0.245 0.000 2.314 150 Y HA 0.394 4.944 4.550 0.001 0.000 0.334 150 Y C 1.244 177.246 175.900 0.170 0.000 1.266 150 Y CA -0.422 57.764 58.100 0.143 0.000 1.391 150 Y CB 1.156 39.604 38.460 -0.021 0.000 1.306 150 Y HN 0.454 nan 8.280 nan 0.000 0.558 151 G N -0.776 108.164 108.800 0.233 0.000 2.732 151 G HA2 0.471 4.431 3.960 0.001 0.000 0.296 151 G HA3 0.471 4.431 3.960 0.001 0.000 0.296 151 G C -2.243 172.670 174.900 0.022 0.000 1.448 151 G CA -0.707 44.516 45.100 0.206 0.000 0.911 151 G HN 0.839 nan 8.290 nan 0.000 0.528 152 C N 2.811 122.120 119.300 0.015 0.000 2.705 152 C HA 0.594 5.054 4.460 0.001 0.000 0.369 152 C C 1.248 176.216 174.990 -0.036 0.000 1.069 152 C CA -0.712 58.284 59.018 -0.037 0.000 1.260 152 C CB 0.932 28.560 27.740 -0.187 0.000 1.764 152 C HN 1.036 nan 8.230 nan 0.000 0.469 153 K N 2.769 123.144 120.400 -0.042 0.000 2.103 153 K HA -0.123 4.197 4.320 0.001 0.000 0.204 153 K C 1.791 178.253 176.600 -0.230 0.000 1.052 153 K CA 2.038 58.268 56.287 -0.096 0.000 0.945 153 K CB -0.056 32.416 32.500 -0.047 0.000 0.722 153 K HN 0.886 nan 8.250 nan 0.000 0.443 154 E N 0.582 120.685 120.200 -0.163 0.000 2.160 154 E HA -0.187 4.164 4.350 0.001 0.000 0.195 154 E C 1.060 177.475 176.600 -0.308 0.000 0.991 154 E CA 1.068 57.351 56.400 -0.196 0.000 0.810 154 E CB 0.198 29.857 29.700 -0.069 0.000 0.742 154 E HN 0.253 nan 8.360 nan 0.000 0.466 155 R N -0.551 119.820 120.500 -0.216 0.000 2.507 155 R HA 0.128 4.468 4.340 0.001 0.000 0.298 155 R C -0.451 175.848 176.300 -0.002 0.000 0.999 155 R CA -0.005 56.043 56.100 -0.087 0.000 1.082 155 R CB 0.301 30.595 30.300 -0.009 0.000 1.246 155 R HN 0.236 nan 8.270 nan 0.000 0.553 156 H N -0.662 118.445 119.070 0.062 0.000 2.756 156 H HA -0.231 4.325 4.556 0.001 0.000 0.315 156 H C -1.064 174.301 175.328 0.062 0.000 1.210 156 H CA 0.886 56.957 56.048 0.039 0.000 1.150 156 H CB -1.818 27.968 29.762 0.041 0.000 1.463 156 H HN 0.239 nan 8.280 nan 0.000 0.427 157 F N 0.723 120.620 119.950 -0.089 0.000 2.513 157 F HA 0.401 4.928 4.527 0.001 0.000 0.358 157 F C -0.184 175.512 175.800 -0.173 0.000 1.118 157 F CA -0.750 57.180 58.000 -0.116 0.000 1.037 157 F CB 0.813 39.729 39.000 -0.140 0.000 1.276 157 F HN -0.091 nan 8.300 nan 0.000 0.446 158 V N 4.541 124.178 119.914 -0.462 0.000 2.585 158 V HA 0.032 4.152 4.120 0.001 0.000 0.296 158 V C 0.702 176.671 176.094 -0.208 0.000 1.035 158 V CA -0.054 61.997 62.300 -0.414 0.000 1.084 158 V CB 0.756 32.032 31.823 -0.911 0.000 0.953 158 V HN 0.767 nan 8.190 nan 0.000 0.483 159 T N 6.851 121.386 114.554 -0.031 0.000 2.849 159 T HA 0.049 4.399 4.350 0.001 0.000 0.289 159 T C 0.318 175.055 174.700 0.062 0.000 1.010 159 T CA -0.073 62.076 62.100 0.082 0.000 1.161 159 T CB -0.208 68.709 68.868 0.081 0.000 0.989 159 T HN 0.278 nan 8.240 nan 0.000 0.523 160 I N 3.611 124.253 120.570 0.121 0.000 2.692 160 I HA 0.152 4.322 4.170 0.001 0.000 0.284 160 I C 1.068 177.230 176.117 0.077 0.000 1.159 160 I CA 0.193 61.523 61.300 0.050 0.000 1.423 160 I CB 0.488 38.509 38.000 0.034 0.000 1.380 160 I HN 0.783 nan 8.210 nan 0.000 0.580 161 S N 3.048 118.761 115.700 0.022 0.000 2.568 161 S HA 0.430 4.900 4.470 0.001 0.000 0.293 161 S C 0.644 175.246 174.600 0.004 0.000 1.089 161 S CA -0.646 57.612 58.200 0.097 0.000 0.945 161 S CB 1.818 65.060 63.200 0.070 0.000 1.077 161 S HN 0.502 nan 8.310 nan 0.000 0.485 162 S N 1.084 116.885 115.700 0.169 0.000 2.402 162 S HA 0.085 4.556 4.470 0.001 0.000 0.229 162 S C -1.967 172.631 174.600 -0.004 0.000 1.021 162 S CA 0.487 58.770 58.200 0.137 0.000 0.974 162 S CB -1.518 61.870 63.200 0.312 0.000 0.800 162 S HN 0.653 nan 8.310 nan 0.000 0.484 163 P HA 0.166 nan 4.420 nan 0.000 0.266 163 P C -0.532 176.736 177.300 -0.054 0.000 1.215 163 P CA 0.116 63.203 63.100 -0.021 0.000 0.763 163 P CB 0.245 31.936 31.700 -0.016 0.000 0.806 164 L N 2.793 123.985 121.223 -0.052 0.000 2.456 164 L HA 0.229 4.569 4.340 0.001 0.000 0.272 164 L C 1.367 178.200 176.870 -0.062 0.000 1.189 164 L CA 0.352 55.158 54.840 -0.057 0.000 0.846 164 L CB -0.080 41.964 42.059 -0.025 0.000 1.111 164 L HN 0.613 nan 8.230 nan 0.000 0.475 165 A N 0.971 123.755 122.820 -0.060 0.000 3.383 165 A HA -0.256 4.065 4.320 0.001 0.000 0.264 165 A C 1.653 179.162 177.584 -0.126 0.000 1.154 165 A CA 1.453 53.421 52.037 -0.114 0.000 1.179 165 A CB -2.354 16.540 19.000 -0.177 0.000 1.133 165 A HN 0.913 nan 8.150 nan 0.000 0.933 166 T N -0.821 113.682 114.554 -0.084 0.000 2.881 166 T HA -0.183 4.168 4.350 0.001 0.000 0.270 166 T C 1.738 176.389 174.700 -0.082 0.000 1.068 166 T CA 1.655 63.705 62.100 -0.083 0.000 1.131 166 T CB -0.438 68.401 68.868 -0.049 0.000 0.871 166 T HN 1.127 nan 8.240 nan 0.000 0.479 167 Q N 1.353 121.129 119.800 -0.040 0.000 2.488 167 Q HA 0.076 4.416 4.340 0.001 0.000 0.211 167 Q C 2.049 177.951 176.000 -0.165 0.000 0.967 167 Q CA 0.638 56.424 55.803 -0.028 0.000 0.926 167 Q CB -0.715 28.115 28.738 0.153 0.000 0.992 167 Q HN 0.618 nan 8.270 nan 0.000 0.506 168 I N 2.292 122.776 120.570 -0.143 0.000 2.162 168 I HA -0.133 4.038 4.170 0.001 0.000 0.238 168 I C -0.370 175.660 176.117 -0.146 0.000 1.076 168 I CA 1.067 62.290 61.300 -0.128 0.000 1.353 168 I CB -1.535 36.305 38.000 -0.267 0.000 1.063 168 I HN 0.131 nan 8.210 nan 0.000 0.408 169 P HA -0.145 nan 4.420 nan 0.000 0.221 169 P C 1.359 178.511 177.300 -0.246 0.000 1.150 169 P CA 1.422 64.367 63.100 -0.258 0.000 0.800 169 P CB -0.054 31.423 31.700 -0.371 0.000 0.787 170 Q N 0.186 119.823 119.800 -0.271 0.000 2.084 170 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 170 Q C 2.461 178.114 176.000 -0.578 0.000 0.978 170 Q CA 1.769 57.392 55.803 -0.300 0.000 0.844 170 Q CB -0.780 27.838 28.738 -0.200 0.000 0.898 170 Q HN 0.190 nan 8.270 nan 0.000 0.426 171 A N 0.535 122.777 122.820 -0.964 0.000 1.940 171 A HA -0.163 4.158 4.320 0.001 0.000 0.219 171 A C 2.358 179.712 177.584 -0.384 0.000 1.176 171 A CA 1.474 52.854 52.037 -1.096 0.000 0.631 171 A CB -0.755 17.766 19.000 -0.799 0.000 0.814 171 A HN 0.221 nan 8.150 nan 0.000 0.446 172 V N -0.136 119.650 119.914 -0.214 0.000 2.343 172 V HA -0.195 3.925 4.120 0.001 0.000 0.247 172 V C 2.810 178.910 176.094 0.011 0.000 1.051 172 V CA 1.992 64.260 62.300 -0.053 0.000 1.036 172 V CB -1.490 30.366 31.823 0.056 0.000 0.654 172 V HN 0.613 nan 8.190 nan 0.000 0.451 173 G N -0.430 108.357 108.800 -0.022 0.000 2.418 173 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 173 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 173 G C 1.762 176.724 174.900 0.104 0.000 1.158 173 G CA 0.991 46.126 45.100 0.058 0.000 0.771 173 G HN 0.610 nan 8.290 nan 0.000 0.545 174 A N 1.086 123.940 122.820 0.057 0.000 1.933 174 A HA 0.277 4.598 4.320 0.001 0.000 0.218 174 A C 2.769 180.416 177.584 0.104 0.000 1.175 174 A CA 2.167 54.285 52.037 0.134 0.000 0.628 174 A CB -0.639 18.525 19.000 0.273 0.000 0.814 174 A HN 0.747 nan 8.150 nan 0.000 0.444 175 A N -1.767 121.088 122.820 0.059 0.000 1.930 175 A HA -0.056 4.264 4.320 0.001 0.000 0.217 175 A C 2.095 179.710 177.584 0.052 0.000 1.175 175 A CA 1.481 53.538 52.037 0.033 0.000 0.627 175 A CB -0.723 18.262 19.000 -0.024 0.000 0.815 175 A HN 0.666 nan 8.150 nan 0.000 0.443 176 Y N 0.628 120.930 120.300 0.003 0.000 2.181 176 Y HA -0.114 4.436 4.550 0.001 0.000 0.288 176 Y C 2.650 178.561 175.900 0.018 0.000 1.146 176 Y CA 1.316 59.425 58.100 0.014 0.000 1.164 176 Y CB -0.382 38.095 38.460 0.029 0.000 0.982 176 Y HN 0.313 nan 8.280 nan 0.000 0.515 177 A N 0.246 123.152 122.820 0.145 0.000 1.933 177 A HA -0.116 4.205 4.320 0.001 0.000 0.218 177 A C 2.408 179.983 177.584 -0.014 0.000 1.175 177 A CA 1.736 53.818 52.037 0.075 0.000 0.628 177 A CB -1.462 17.608 19.000 0.118 0.000 0.814 177 A HN 0.578 nan 8.150 nan 0.000 0.444 178 A N 0.033 122.849 122.820 -0.006 0.000 1.908 178 A HA -0.216 4.104 4.320 0.001 0.000 0.218 178 A C 2.131 179.669 177.584 -0.077 0.000 1.181 178 A CA 2.150 54.170 52.037 -0.029 0.000 0.627 178 A CB -0.504 18.488 19.000 -0.013 0.000 0.818 178 A HN 0.593 nan 8.150 nan 0.000 0.445 179 K N -0.512 119.807 120.400 -0.134 0.000 2.032 179 K HA -0.170 4.151 4.320 0.001 0.000 0.209 179 K C 2.279 178.765 176.600 -0.189 0.000 1.048 179 K CA 1.495 57.675 56.287 -0.177 0.000 0.927 179 K CB -0.218 32.122 32.500 -0.268 0.000 0.712 179 K HN 0.415 nan 8.250 nan 0.000 0.441 180 R N -0.243 120.108 120.500 -0.249 0.000 2.096 180 R HA -0.073 4.268 4.340 0.001 0.000 0.235 180 R C 2.166 178.414 176.300 -0.086 0.000 1.127 180 R CA 1.162 57.156 56.100 -0.176 0.000 0.968 180 R CB -0.244 29.965 30.300 -0.152 0.000 0.861 180 R HN 0.263 nan 8.270 nan 0.000 0.440 181 A N 0.793 123.575 122.820 -0.064 0.000 2.206 181 A HA -0.058 4.262 4.320 0.001 0.000 0.211 181 A C 0.270 177.834 177.584 -0.034 0.000 1.158 181 A CA 0.459 52.477 52.037 -0.032 0.000 0.761 181 A CB -0.463 18.528 19.000 -0.014 0.000 0.801 181 A HN 0.568 nan 8.150 nan 0.000 0.473 182 N N -2.285 116.386 118.700 -0.048 0.000 2.735 182 N HA -0.258 4.482 4.740 0.001 0.000 0.248 182 N C 0.858 176.348 175.510 -0.033 0.000 1.083 182 N CA 0.283 53.309 53.050 -0.041 0.000 0.703 182 N CB -1.030 37.439 38.487 -0.031 0.000 1.005 182 N HN 0.622 nan 8.380 nan 0.000 0.550 183 A N 0.845 123.644 122.820 -0.035 0.000 1.978 183 A HA -0.172 4.149 4.320 0.001 0.000 0.220 183 A C 1.170 178.734 177.584 -0.034 0.000 1.170 183 A CA 1.487 53.505 52.037 -0.031 0.000 0.636 183 A CB -0.099 18.882 19.000 -0.032 0.000 0.810 183 A HN 0.605 nan 8.150 nan 0.000 0.448 184 N N -1.079 117.599 118.700 -0.037 0.000 2.714 184 N HA -0.177 4.563 4.740 0.001 0.000 0.252 184 N C -0.053 175.433 175.510 -0.041 0.000 1.014 184 N CA 1.559 54.588 53.050 -0.036 0.000 0.735 184 N CB -0.996 37.473 38.487 -0.030 0.000 0.924 184 N HN 0.818 nan 8.380 nan 0.000 0.540 185 R N -0.654 119.820 120.500 -0.044 0.000 2.750 185 R HA 0.682 5.023 4.340 0.001 0.000 0.281 185 R C -0.878 175.396 176.300 -0.044 0.000 0.972 185 R CA -0.687 55.384 56.100 -0.049 0.000 0.912 185 R CB 2.026 32.294 30.300 -0.053 0.000 1.187 185 R HN -0.012 nan 8.270 nan 0.000 0.464 186 V N 3.724 123.611 119.914 -0.046 0.000 2.834 186 V HA 0.547 4.668 4.120 0.001 0.000 0.313 186 V C -0.772 175.307 176.094 -0.025 0.000 1.060 186 V CA -0.571 61.701 62.300 -0.047 0.000 0.989 186 V CB 2.116 33.898 31.823 -0.068 0.000 1.041 186 V HN 0.547 nan 8.190 nan 0.000 0.459 187 V N 5.774 125.671 119.914 -0.027 0.000 2.513 187 V HA 0.527 4.648 4.120 0.001 0.000 0.299 187 V C -0.170 175.899 176.094 -0.042 0.000 1.035 187 V CA -0.481 61.831 62.300 0.019 0.000 0.889 187 V CB 1.625 33.475 31.823 0.046 0.000 0.988 187 V HN 0.722 nan 8.190 nan 0.000 0.440 188 I N 4.020 124.589 120.570 -0.002 0.000 2.530 188 I HA 0.682 4.853 4.170 0.001 0.000 0.297 188 I C -0.950 175.150 176.117 -0.029 0.000 1.011 188 I CA -0.277 60.959 61.300 -0.107 0.000 1.107 188 I CB 1.557 39.437 38.000 -0.200 0.000 1.285 188 I HN 0.773 nan 8.210 nan 0.000 0.436 189 C N 7.339 126.604 119.300 -0.059 0.000 2.381 189 C HA 0.564 5.025 4.460 0.001 0.000 0.328 189 C C -1.031 174.111 174.990 0.253 0.000 1.190 189 C CA -0.429 58.697 59.018 0.180 0.000 1.369 189 C CB 0.007 27.887 27.740 0.234 0.000 2.029 189 C HN 0.730 nan 8.230 nan 0.000 0.448 190 Y N 5.534 126.034 120.300 0.334 0.000 2.352 190 Y HA 0.768 5.318 4.550 0.001 0.000 0.326 190 Y C 0.317 176.453 175.900 0.393 0.000 1.166 190 Y CA -0.110 58.153 58.100 0.272 0.000 1.182 190 Y CB 0.989 39.576 38.460 0.212 0.000 1.216 190 Y HN 0.728 nan 8.280 nan 0.000 0.474 191 F N -1.463 118.716 119.950 0.382 0.000 2.741 191 F HA 0.791 5.318 4.527 0.001 0.000 0.311 191 F C -0.374 175.566 175.800 0.233 0.000 1.149 191 F CA -1.793 56.350 58.000 0.239 0.000 0.930 191 F CB 0.512 39.610 39.000 0.163 0.000 1.312 191 F HN 0.595 nan 8.300 nan 0.000 0.450 192 G N -0.013 108.975 108.800 0.313 0.000 2.511 192 G HA2 0.442 4.402 3.960 0.001 0.000 0.316 192 G HA3 0.442 4.402 3.960 0.001 0.000 0.316 192 G C 0.293 175.350 174.900 0.261 0.000 1.210 192 G CA -0.125 45.100 45.100 0.209 0.000 0.969 192 G HN 0.936 nan 8.290 nan 0.000 0.492 193 E N -0.005 120.307 120.200 0.187 0.000 2.208 193 E HA -0.044 4.306 4.350 0.001 0.000 0.193 193 E C 2.059 178.788 176.600 0.214 0.000 0.988 193 E CA 1.359 57.889 56.400 0.217 0.000 0.828 193 E CB -0.886 28.951 29.700 0.227 0.000 0.763 193 E HN 0.484 nan 8.360 nan 0.000 0.478 194 G N 1.549 110.447 108.800 0.163 0.000 2.433 194 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 194 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 194 G C 1.847 176.806 174.900 0.098 0.000 1.186 194 G CA 1.700 46.866 45.100 0.111 0.000 0.779 194 G HN 0.499 nan 8.290 nan 0.000 0.543 195 A N 1.129 124.027 122.820 0.130 0.000 2.024 195 A HA 0.239 4.560 4.320 0.001 0.000 0.220 195 A C 2.724 180.315 177.584 0.013 0.000 1.164 195 A CA 2.100 54.185 52.037 0.080 0.000 0.643 195 A CB -0.654 18.432 19.000 0.142 0.000 0.806 195 A HN 0.869 nan 8.150 nan 0.000 0.451 196 A N -0.661 122.219 122.820 0.100 0.000 2.125 196 A HA -0.026 4.295 4.320 0.001 0.000 0.219 196 A C 2.212 179.730 177.584 -0.111 0.000 1.156 196 A CA 1.712 53.722 52.037 -0.045 0.000 0.671 196 A CB -0.613 18.478 19.000 0.152 0.000 0.794 196 A HN 0.422 nan 8.150 nan 0.000 0.459 197 S N 0.068 115.749 115.700 -0.032 0.000 2.515 197 S HA 0.005 4.476 4.470 0.001 0.000 0.231 197 S C 0.676 175.219 174.600 -0.095 0.000 0.987 197 S CA 0.128 58.300 58.200 -0.047 0.000 0.936 197 S CB -0.094 63.106 63.200 0.001 0.000 0.766 197 S HN 0.569 nan 8.310 nan 0.000 0.528 198 E N 0.516 120.644 120.200 -0.119 0.000 2.390 198 E HA 0.160 4.510 4.350 0.001 0.000 0.261 198 E C 1.412 177.917 176.600 -0.159 0.000 1.076 198 E CA 0.036 56.361 56.400 -0.125 0.000 0.905 198 E CB 0.612 30.235 29.700 -0.128 0.000 0.984 198 E HN 0.270 nan 8.360 nan 0.000 0.427 199 G N 2.167 110.892 108.800 -0.125 0.000 2.432 199 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 199 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 199 G C 0.925 175.743 174.900 -0.138 0.000 1.135 199 G CA 0.436 45.471 45.100 -0.108 0.000 0.767 199 G HN 0.392 nan 8.290 nan 0.000 0.550 200 D N 0.691 120.983 120.400 -0.180 0.000 2.263 200 D HA 0.038 4.678 4.640 0.001 0.000 0.208 200 D C 2.674 178.767 176.300 -0.345 0.000 0.971 200 D CA 0.902 54.761 54.000 -0.234 0.000 0.867 200 D CB -0.159 40.515 40.800 -0.209 0.000 0.929 200 D HN 0.324 nan 8.370 nan 0.000 0.492 201 A N -0.092 122.468 122.820 -0.434 0.000 1.930 201 A HA -0.201 4.119 4.320 0.001 0.000 0.217 201 A C 2.007 179.074 177.584 -0.861 0.000 1.175 201 A CA 1.604 53.178 52.037 -0.772 0.000 0.627 201 A CB -0.704 17.783 19.000 -0.856 0.000 0.815 201 A HN 0.307 nan 8.150 nan 0.000 0.443 202 H N 0.090 118.807 119.070 -0.589 0.000 2.357 202 H HA 0.077 4.634 4.556 0.001 0.000 0.301 202 H C 2.133 177.301 175.328 -0.267 0.000 1.082 202 H CA 1.720 57.545 56.048 -0.372 0.000 1.342 202 H CB -0.242 29.440 29.762 -0.134 0.000 1.389 202 H HN 0.374 nan 8.280 nan 0.000 0.511 203 A N 0.033 122.707 122.820 -0.243 0.000 1.865 203 A HA -0.101 4.219 4.320 0.001 0.000 0.217 203 A C 2.712 180.083 177.584 -0.354 0.000 1.191 203 A CA 1.737 53.584 52.037 -0.318 0.000 0.623 203 A CB -1.477 17.289 19.000 -0.390 0.000 0.826 203 A HN 0.607 nan 8.150 nan 0.000 0.444 204 G N -1.369 107.215 108.800 -0.360 0.000 2.404 204 G HA2 -0.093 3.867 3.960 0.001 0.000 0.215 204 G HA3 -0.093 3.867 3.960 0.001 0.000 0.215 204 G C 1.335 176.227 174.900 -0.015 0.000 1.174 204 G CA 1.030 46.022 45.100 -0.179 0.000 0.780 204 G HN 0.338 nan 8.290 nan 0.000 0.537 205 F N 1.554 121.104 119.950 -0.667 0.000 2.095 205 F HA -0.095 4.433 4.527 0.001 0.000 0.298 205 F C 2.494 178.039 175.800 -0.424 0.000 1.104 205 F CA 1.119 58.625 58.000 -0.824 0.000 1.232 205 F CB -1.060 37.049 39.000 -1.484 0.000 0.987 205 F HN 0.176 nan 8.300 nan 0.000 0.475 206 N N -0.091 118.496 118.700 -0.188 0.000 2.106 206 N HA -0.182 4.558 4.740 0.001 0.000 0.188 206 N C 1.798 177.415 175.510 0.178 0.000 1.029 206 N CA 1.188 54.286 53.050 0.080 0.000 0.848 206 N CB -0.546 37.983 38.487 0.070 0.000 1.007 206 N HN 0.032 nan 8.380 nan 0.000 0.423 207 F N 1.052 120.966 119.950 -0.060 0.000 2.126 207 F HA 0.021 4.549 4.527 0.001 0.000 0.299 207 F C 2.408 178.221 175.800 0.021 0.000 1.096 207 F CA 0.976 58.958 58.000 -0.030 0.000 1.255 207 F CB -1.106 37.865 39.000 -0.048 0.000 0.997 207 F HN 0.105 nan 8.300 nan 0.000 0.479 208 A N -0.330 122.654 122.820 0.274 0.000 1.972 208 A HA -0.016 4.305 4.320 0.001 0.000 0.219 208 A C 2.419 180.078 177.584 0.126 0.000 1.169 208 A CA 1.720 53.880 52.037 0.205 0.000 0.635 208 A CB -1.144 18.031 19.000 0.291 0.000 0.810 208 A HN 0.301 nan 8.150 nan 0.000 0.446 209 A N -0.385 122.503 122.820 0.114 0.000 1.874 209 A HA -0.030 4.290 4.320 0.001 0.000 0.214 209 A C 2.451 180.059 177.584 0.040 0.000 1.189 209 A CA 2.280 54.356 52.037 0.064 0.000 0.615 209 A CB -1.272 17.776 19.000 0.081 0.000 0.830 209 A HN 0.745 nan 8.150 nan 0.000 0.443 210 T N -1.932 112.636 114.554 0.023 0.000 2.951 210 T HA 0.070 4.420 4.350 0.001 0.000 0.268 210 T C 1.442 176.133 174.700 -0.015 0.000 1.073 210 T CA 1.346 63.432 62.100 -0.024 0.000 1.134 210 T CB -0.333 68.476 68.868 -0.098 0.000 0.884 210 T HN 0.245 nan 8.240 nan 0.000 0.479 211 L N 0.368 121.602 121.223 0.019 0.000 2.607 211 L HA 0.353 4.694 4.340 0.001 0.000 0.228 211 L C 0.123 177.098 176.870 0.175 0.000 1.123 211 L CA -0.101 54.791 54.840 0.087 0.000 0.890 211 L CB -0.518 41.565 42.059 0.040 0.000 1.103 211 L HN 0.290 nan 8.230 nan 0.000 0.468 212 E N 0.059 120.319 120.200 0.100 0.000 2.302 212 E HA -0.196 4.155 4.350 0.001 0.000 0.186 212 E C -0.714 175.928 176.600 0.069 0.000 1.444 212 E CA -0.093 56.347 56.400 0.067 0.000 0.671 212 E CB -1.478 28.250 29.700 0.047 0.000 1.122 212 E HN 0.360 nan 8.360 nan 0.000 0.366 213 C N 1.739 121.080 119.300 0.069 0.000 2.411 213 C HA 0.445 4.906 4.460 0.001 0.000 0.330 213 C C -1.847 173.138 174.990 -0.009 0.000 1.224 213 C CA -1.495 57.551 59.018 0.048 0.000 1.770 213 C CB 1.014 28.801 27.740 0.078 0.000 2.297 213 C HN 0.301 nan 8.230 nan 0.000 0.507 214 P HA 0.318 nan 4.420 nan 0.000 0.247 214 P C -0.681 176.574 177.300 -0.075 0.000 1.756 214 P CA 0.549 63.632 63.100 -0.028 0.000 1.117 214 P CB 0.102 31.782 31.700 -0.033 0.000 1.869 215 I N 2.781 123.271 120.570 -0.133 0.000 2.647 215 I HA 0.428 4.599 4.170 0.001 0.000 0.295 215 I C -0.964 174.962 176.117 -0.318 0.000 1.078 215 I CA -1.785 59.344 61.300 -0.285 0.000 1.048 215 I CB 2.256 39.968 38.000 -0.481 0.000 1.239 215 I HN -0.046 nan 8.210 nan 0.000 0.421 216 I N 7.235 127.637 120.570 -0.280 0.000 2.312 216 I HA 0.278 4.448 4.170 0.001 0.000 0.290 216 I C -1.016 174.954 176.117 -0.246 0.000 1.008 216 I CA -0.395 60.791 61.300 -0.189 0.000 1.226 216 I CB 0.795 38.740 38.000 -0.091 0.000 1.371 216 I HN 0.339 nan 8.210 nan 0.000 0.468 217 F N 6.496 126.446 119.950 0.000 0.000 2.411 217 F HA 0.330 4.858 4.527 0.001 0.000 0.350 217 F C -0.178 175.632 175.800 0.016 0.000 1.114 217 F CA -0.457 57.607 58.000 0.106 0.000 1.135 217 F CB 0.709 39.717 39.000 0.012 0.000 1.120 217 F HN 0.260 nan 8.300 nan 0.000 0.495 218 F N 4.644 124.547 119.950 -0.079 0.000 2.434 218 F HA 0.431 4.958 4.527 0.001 0.000 0.355 218 F C -0.683 174.769 175.800 -0.581 0.000 1.115 218 F CA -1.245 56.566 58.000 -0.316 0.000 1.010 218 F CB 0.595 39.286 39.000 -0.516 0.000 1.234 218 F HN 0.494 nan 8.300 nan 0.000 0.439 219 C N 7.395 126.303 119.300 -0.654 0.000 2.295 219 C HA 0.595 5.055 4.460 0.001 0.000 0.331 219 C C 0.121 174.944 174.990 -0.278 0.000 1.280 219 C CA -0.627 57.956 59.018 -0.725 0.000 1.746 219 C CB -0.074 27.388 27.740 -0.462 0.000 2.328 219 C HN 0.876 nan 8.230 nan 0.000 0.521 220 R N 4.465 124.931 120.500 -0.056 0.000 2.196 220 R HA 0.238 4.579 4.340 0.001 0.000 0.340 220 R C -0.298 176.022 176.300 0.034 0.000 1.043 220 R CA -0.068 56.075 56.100 0.072 0.000 0.883 220 R CB 0.397 30.814 30.300 0.195 0.000 1.078 220 R HN 0.666 nan 8.270 nan 0.000 0.462 221 N N 3.148 121.854 118.700 0.010 0.000 2.546 221 N HA 0.016 4.757 4.740 0.001 0.000 0.238 221 N C -0.484 175.029 175.510 0.004 0.000 0.984 221 N CA -0.397 52.672 53.050 0.031 0.000 0.935 221 N CB 0.747 39.255 38.487 0.035 0.000 1.122 221 N HN 0.547 nan 8.380 nan 0.000 0.510 222 N N 2.710 121.405 118.700 -0.009 0.000 2.234 222 N HA 0.164 4.905 4.740 0.001 0.000 0.227 222 N C 0.986 176.399 175.510 -0.161 0.000 1.151 222 N CA 0.230 53.224 53.050 -0.094 0.000 0.865 222 N CB 0.058 38.502 38.487 -0.072 0.000 1.066 222 N HN 0.576 nan 8.380 nan 0.000 0.515 223 G N -0.952 107.773 108.800 -0.125 0.000 2.205 223 G HA2 -0.287 3.674 3.960 0.001 0.000 0.261 223 G HA3 -0.287 3.674 3.960 0.001 0.000 0.261 223 G C -0.563 174.015 174.900 -0.536 0.000 0.980 223 G CA 0.665 45.593 45.100 -0.286 0.000 0.632 223 G HN 0.439 nan 8.290 nan 0.000 0.533 224 Y N -0.512 119.735 120.300 -0.088 0.000 2.544 224 Y HA 0.637 5.188 4.550 0.001 0.000 0.342 224 Y C -0.002 175.872 175.900 -0.044 0.000 1.062 224 Y CA -0.448 57.609 58.100 -0.072 0.000 1.023 224 Y CB 2.175 40.604 38.460 -0.051 0.000 1.308 224 Y HN 0.659 nan 8.280 nan 0.000 0.457 225 A N 4.141 127.020 122.820 0.098 0.000 2.360 225 A HA 0.756 5.077 4.320 0.001 0.000 0.309 225 A C 0.299 177.828 177.584 -0.092 0.000 1.311 225 A CA -0.392 51.664 52.037 0.032 0.000 0.805 225 A CB -0.413 18.592 19.000 0.009 0.000 1.144 225 A HN 0.866 nan 8.150 nan 0.000 0.486 226 I N 0.566 121.033 120.570 -0.172 0.000 4.906 226 I HA -0.466 3.704 4.170 0.001 0.000 0.038 226 I C 2.167 177.977 176.117 -0.512 0.000 0.635 226 I CA 2.112 63.204 61.300 -0.346 0.000 0.215 226 I CB -1.203 36.529 38.000 -0.447 0.000 0.324 226 I HN 0.808 nan 8.210 nan 0.000 0.150 227 S N -0.382 114.891 115.700 -0.712 0.000 2.548 227 S HA 0.117 4.588 4.470 0.001 0.000 0.215 227 S C 0.573 174.907 174.600 -0.445 0.000 0.976 227 S CA 0.460 57.894 58.200 -1.278 0.000 0.908 227 S CB -0.055 62.631 63.200 -0.856 0.000 0.781 227 S HN 0.542 nan 8.310 nan 0.000 0.519 228 T N 6.054 120.490 114.554 -0.196 0.000 2.723 228 T HA 0.405 4.755 4.350 0.001 0.000 0.297 228 T C -2.567 172.109 174.700 -0.039 0.000 0.925 228 T CA -1.265 60.784 62.100 -0.085 0.000 1.030 228 T CB 1.273 70.082 68.868 -0.098 0.000 0.905 228 T HN 0.329 nan 8.240 nan 0.000 0.502 229 P HA 0.133 nan 4.420 nan 0.000 0.274 229 P C 1.196 178.312 177.300 -0.306 0.000 1.246 229 P CA -0.389 62.533 63.100 -0.296 0.000 0.795 229 P CB 0.572 32.151 31.700 -0.201 0.000 1.006 230 T N -2.553 111.764 114.554 -0.396 0.000 2.897 230 T HA -0.158 4.193 4.350 0.001 0.000 0.271 230 T C 1.684 176.020 174.700 -0.607 0.000 1.084 230 T CA 1.673 63.447 62.100 -0.543 0.000 1.123 230 T CB -1.376 67.186 68.868 -0.509 0.000 0.865 230 T HN 0.506 nan 8.240 nan 0.000 0.496 231 S N 1.512 117.004 115.700 -0.347 0.000 2.469 231 S HA -0.045 4.425 4.470 0.001 0.000 0.238 231 S C 1.597 176.071 174.600 -0.210 0.000 0.998 231 S CA 0.747 58.797 58.200 -0.249 0.000 0.957 231 S CB -0.375 62.745 63.200 -0.133 0.000 0.764 231 S HN 0.731 nan 8.310 nan 0.000 0.514 232 E N -0.299 119.773 120.200 -0.213 0.000 2.498 232 E HA 0.159 4.510 4.350 0.001 0.000 0.203 232 E C 1.606 178.111 176.600 -0.158 0.000 1.013 232 E CA -0.042 56.270 56.400 -0.146 0.000 0.927 232 E CB 0.157 29.795 29.700 -0.105 0.000 1.012 232 E HN 0.404 nan 8.360 nan 0.000 0.482 233 Q N 0.022 119.663 119.800 -0.265 0.000 2.297 233 Q HA 0.030 4.370 4.340 0.001 0.000 0.203 233 Q C -0.545 175.420 176.000 -0.059 0.000 0.931 233 Q CA 0.751 56.441 55.803 -0.188 0.000 0.885 233 Q CB 0.441 29.043 28.738 -0.227 0.000 0.991 233 Q HN 0.254 nan 8.270 nan 0.000 0.498 234 Y N -4.907 115.377 120.300 -0.027 0.000 2.741 234 Y HA 0.623 5.173 4.550 0.001 0.000 0.339 234 Y C -0.286 175.603 175.900 -0.018 0.000 1.226 234 Y CA -1.186 56.901 58.100 -0.021 0.000 1.072 234 Y CB 0.420 38.873 38.460 -0.011 0.000 1.331 234 Y HN -0.366 nan 8.280 nan 0.000 0.453 235 R N 0.489 121.146 120.500 0.261 0.000 2.531 235 R HA 0.332 4.673 4.340 0.001 0.000 0.316 235 R C 0.437 176.839 176.300 0.170 0.000 0.955 235 R CA 0.233 56.431 56.100 0.165 0.000 1.120 235 R CB 1.229 31.567 30.300 0.062 0.000 1.361 235 R HN 1.004 nan 8.270 nan 0.000 0.534 236 G N 0.490 109.398 108.800 0.181 0.000 2.535 236 G HA2 -0.012 3.949 3.960 0.001 0.000 0.282 236 G HA3 -0.012 3.949 3.960 0.001 0.000 0.282 236 G C -0.537 174.407 174.900 0.073 0.000 1.350 236 G CA -0.237 44.907 45.100 0.075 0.000 1.039 236 G HN 0.002 nan 8.290 nan 0.000 0.509 237 D N -0.169 120.234 120.400 0.004 0.000 2.608 237 D HA 0.423 5.063 4.640 0.001 0.000 0.224 237 D C 1.305 177.544 176.300 -0.102 0.000 1.123 237 D CA 1.103 55.104 54.000 0.001 0.000 1.030 237 D CB -0.722 40.082 40.800 0.006 0.000 1.093 237 D HN 0.851 nan 8.370 nan 0.000 0.497 238 G N 2.067 110.721 108.800 -0.244 0.000 2.598 238 G HA2 -0.342 3.619 3.960 0.001 0.000 0.269 238 G HA3 -0.342 3.619 3.960 0.001 0.000 0.269 238 G C 0.822 175.403 174.900 -0.533 0.000 1.289 238 G CA 0.110 44.869 45.100 -0.569 0.000 0.926 238 G HN 0.396 nan 8.290 nan 0.000 0.567 239 I N 1.318 121.702 120.570 -0.311 0.000 2.585 239 I HA 0.209 4.380 4.170 0.001 0.000 0.254 239 I C 3.158 179.272 176.117 -0.004 0.000 1.129 239 I CA 2.063 63.300 61.300 -0.104 0.000 1.455 239 I CB -0.881 37.139 38.000 0.033 0.000 1.111 239 I HN 0.807 nan 8.210 nan 0.000 0.433 240 A N 0.567 123.365 122.820 -0.037 0.000 1.948 240 A HA -0.189 4.131 4.320 0.001 0.000 0.220 240 A C 2.432 180.017 177.584 0.000 0.000 1.177 240 A CA 1.964 53.992 52.037 -0.016 0.000 0.636 240 A CB -0.991 17.991 19.000 -0.030 0.000 0.815 240 A HN 0.382 nan 8.150 nan 0.000 0.449 241 A N -0.653 122.157 122.820 -0.016 0.000 2.168 241 A HA -0.038 4.282 4.320 0.001 0.000 0.215 241 A C 2.108 179.705 177.584 0.022 0.000 1.152 241 A CA 1.053 53.087 52.037 -0.005 0.000 0.716 241 A CB -0.368 18.620 19.000 -0.019 0.000 0.794 241 A HN 0.586 nan 8.150 nan 0.000 0.465 242 R N -0.734 119.805 120.500 0.065 0.000 2.153 242 R HA -0.020 4.321 4.340 0.001 0.000 0.218 242 R C 2.348 178.801 176.300 0.256 0.000 1.072 242 R CA 0.794 56.987 56.100 0.155 0.000 0.990 242 R CB -0.445 30.017 30.300 0.270 0.000 0.889 242 R HN 0.486 nan 8.270 nan 0.000 0.452 243 G N 2.390 111.307 108.800 0.195 0.000 2.459 243 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 243 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 243 G C -0.918 174.062 174.900 0.133 0.000 1.183 243 G CA 0.561 45.752 45.100 0.152 0.000 0.776 243 G HN 0.254 nan 8.290 nan 0.000 0.552 244 P HA -0.002 nan 4.420 nan 0.000 0.220 244 P C 2.044 179.342 177.300 -0.003 0.000 1.148 244 P CA 1.507 64.611 63.100 0.007 0.000 0.803 244 P CB -0.374 31.318 31.700 -0.013 0.000 0.782 245 G N -1.426 107.355 108.800 -0.032 0.000 2.448 245 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 245 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 245 G C 0.742 175.512 174.900 -0.217 0.000 1.127 245 G CA 0.526 45.533 45.100 -0.155 0.000 0.766 245 G HN 0.292 nan 8.290 nan 0.000 0.552 246 Y N -0.080 120.235 120.300 0.026 0.000 2.466 246 Y HA 0.358 4.909 4.550 0.001 0.000 0.272 246 Y C 2.027 177.919 175.900 -0.014 0.000 1.169 246 Y CA -0.146 57.966 58.100 0.021 0.000 1.285 246 Y CB 0.307 38.805 38.460 0.063 0.000 1.078 246 Y HN 0.240 nan 8.280 nan 0.000 0.523 247 G N 0.909 109.756 108.800 0.079 0.000 2.136 247 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 247 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 247 G C -0.070 174.813 174.900 -0.029 0.000 0.989 247 G CA -0.053 45.055 45.100 0.014 0.000 0.682 247 G HN 0.324 nan 8.290 nan 0.000 0.522 248 I N 1.885 122.442 120.570 -0.021 0.000 2.336 248 I HA 0.335 4.505 4.170 0.001 0.000 0.292 248 I C 0.990 176.990 176.117 -0.195 0.000 0.991 248 I CA -1.053 60.170 61.300 -0.128 0.000 1.227 248 I CB 1.119 39.056 38.000 -0.105 0.000 1.366 248 I HN -0.026 nan 8.210 nan 0.000 0.466 249 M N 4.866 124.237 119.600 -0.382 0.000 2.260 249 M HA 0.127 4.607 4.480 0.001 0.000 0.348 249 M C -0.065 176.108 176.300 -0.212 0.000 1.342 249 M CA 0.844 55.929 55.300 -0.359 0.000 1.040 249 M CB -0.111 32.066 32.600 -0.705 0.000 1.810 249 M HN 0.500 nan 8.290 nan 0.000 0.453 250 S N 3.631 119.283 115.700 -0.080 0.000 2.569 250 S HA 0.847 5.317 4.470 0.001 0.000 0.280 250 S C -0.789 173.805 174.600 -0.011 0.000 1.111 250 S CA -0.794 57.385 58.200 -0.036 0.000 0.887 250 S CB 2.850 66.025 63.200 -0.041 0.000 1.095 250 S HN 0.738 nan 8.310 nan 0.000 0.476 251 I N 1.133 121.692 120.570 -0.017 0.000 2.918 251 I HA 0.562 4.733 4.170 0.001 0.000 0.301 251 I C -1.422 174.672 176.117 -0.037 0.000 1.312 251 I CA -0.742 60.544 61.300 -0.022 0.000 1.007 251 I CB 2.016 40.000 38.000 -0.027 0.000 1.281 251 I HN 0.633 nan 8.210 nan 0.000 0.440 252 R N 5.529 126.024 120.500 -0.008 0.000 2.562 252 R HA 0.807 5.147 4.340 0.001 0.000 0.298 252 R C -1.716 174.619 176.300 0.058 0.000 0.961 252 R CA -0.525 55.571 56.100 -0.006 0.000 0.881 252 R CB 1.937 32.243 30.300 0.011 0.000 1.159 252 R HN 0.492 nan 8.270 nan 0.000 0.450 253 V N -0.195 119.742 119.914 0.039 0.000 3.102 253 V HA 0.442 4.563 4.120 0.001 0.000 0.312 253 V C -0.837 175.299 176.094 0.069 0.000 1.135 253 V CA -1.091 61.273 62.300 0.108 0.000 1.022 253 V CB 1.920 33.824 31.823 0.134 0.000 1.056 253 V HN 0.785 nan 8.190 nan 0.000 0.436 254 D N 2.051 122.492 120.400 0.069 0.000 2.359 254 D HA 0.310 4.951 4.640 0.001 0.000 0.250 254 D C 1.287 177.628 176.300 0.068 0.000 1.264 254 D CA 0.791 54.832 54.000 0.069 0.000 0.911 254 D CB 1.150 41.980 40.800 0.051 0.000 1.056 254 D HN 0.915 nan 8.370 nan 0.000 0.499 255 G N 3.723 112.567 108.800 0.074 0.000 2.559 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 255 G C 1.131 176.075 174.900 0.073 0.000 1.126 255 G CA -0.045 45.104 45.100 0.083 0.000 0.778 255 G HN 0.425 nan 8.290 nan 0.000 0.543 256 N N 0.663 119.411 118.700 0.081 0.000 2.314 256 N HA 0.080 4.820 4.740 0.001 0.000 0.200 256 N C -0.516 175.022 175.510 0.045 0.000 1.135 256 N CA 0.083 53.176 53.050 0.072 0.000 0.835 256 N CB 0.570 39.135 38.487 0.130 0.000 0.989 256 N HN 0.184 nan 8.380 nan 0.000 0.478 257 D N 0.623 121.037 120.400 0.024 0.000 2.461 257 D HA 0.063 4.703 4.640 0.001 0.000 0.240 257 D C 1.403 177.662 176.300 -0.068 0.000 1.094 257 D CA -0.507 53.479 54.000 -0.024 0.000 0.868 257 D CB 1.166 41.958 40.800 -0.014 0.000 1.062 257 D HN -0.084 nan 8.370 nan 0.000 0.530 258 V N 2.136 121.933 119.914 -0.194 0.000 2.469 258 V HA -0.156 3.965 4.120 0.001 0.000 0.251 258 V C 1.778 177.771 176.094 -0.170 0.000 1.064 258 V CA 1.134 63.299 62.300 -0.224 0.000 1.066 258 V CB -1.084 30.504 31.823 -0.392 0.000 0.667 258 V HN 0.297 nan 8.190 nan 0.000 0.461 259 F N 1.769 121.692 119.950 -0.045 0.000 2.206 259 F HA 0.267 4.795 4.527 0.001 0.000 0.298 259 F C 2.711 178.537 175.800 0.043 0.000 1.090 259 F CA 0.920 58.897 58.000 -0.039 0.000 1.323 259 F CB -1.287 37.609 39.000 -0.173 0.000 1.028 259 F HN 0.230 nan 8.300 nan 0.000 0.492 260 A N 0.048 122.931 122.820 0.104 0.000 1.902 260 A HA -0.107 4.214 4.320 0.001 0.000 0.217 260 A C 2.402 180.120 177.584 0.224 0.000 1.181 260 A CA 1.878 53.925 52.037 0.016 0.000 0.623 260 A CB -1.217 17.652 19.000 -0.218 0.000 0.818 260 A HN 0.159 nan 8.150 nan 0.000 0.443 261 V N -1.319 118.701 119.914 0.176 0.000 2.343 261 V HA -0.298 3.822 4.120 0.001 0.000 0.247 261 V C 2.357 178.585 176.094 0.224 0.000 1.051 261 V CA 2.193 64.624 62.300 0.218 0.000 1.036 261 V CB -1.059 30.886 31.823 0.204 0.000 0.654 261 V HN 0.723 nan 8.190 nan 0.000 0.451 262 Y N 1.764 122.126 120.300 0.103 0.000 2.145 262 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 262 Y C 2.550 178.517 175.900 0.110 0.000 1.145 262 Y CA 2.162 60.315 58.100 0.087 0.000 1.148 262 Y CB -0.336 38.186 38.460 0.103 0.000 0.981 262 Y HN 0.274 nan 8.280 nan 0.000 0.507 263 N N 0.544 119.421 118.700 0.296 0.000 2.069 263 N HA -0.194 4.547 4.740 0.001 0.000 0.191 263 N C 1.970 177.505 175.510 0.042 0.000 1.031 263 N CA 1.648 54.814 53.050 0.194 0.000 0.852 263 N CB -0.881 37.827 38.487 0.369 0.000 1.018 263 N HN 0.546 nan 8.380 nan 0.000 0.423 264 A N 0.056 122.945 122.820 0.116 0.000 1.902 264 A HA -0.095 4.225 4.320 0.001 0.000 0.217 264 A C 2.323 179.869 177.584 -0.063 0.000 1.181 264 A CA 1.936 53.980 52.037 0.012 0.000 0.623 264 A CB -0.959 18.085 19.000 0.073 0.000 0.818 264 A HN 0.325 nan 8.150 nan 0.000 0.443 265 T N -0.527 113.998 114.554 -0.049 0.000 2.857 265 T HA -0.079 4.271 4.350 0.001 0.000 0.266 265 T C 1.998 176.567 174.700 -0.219 0.000 1.048 265 T CA 1.656 63.702 62.100 -0.090 0.000 1.139 265 T CB -0.115 68.727 68.868 -0.044 0.000 0.874 265 T HN 0.505 nan 8.240 nan 0.000 0.455 266 K N 1.454 121.655 120.400 -0.332 0.000 2.057 266 K HA -0.117 4.204 4.320 0.001 0.000 0.207 266 K C 2.239 178.688 176.600 -0.253 0.000 1.049 266 K CA 1.445 57.519 56.287 -0.355 0.000 0.931 266 K CB -0.173 32.027 32.500 -0.501 0.000 0.714 266 K HN 0.195 nan 8.250 nan 0.000 0.440 267 E N -0.114 119.947 120.200 -0.230 0.000 2.072 267 E HA -0.016 4.334 4.350 0.001 0.000 0.190 267 E C 1.695 178.047 176.600 -0.413 0.000 0.982 267 E CA 1.421 57.674 56.400 -0.244 0.000 0.803 267 E CB -0.404 29.185 29.700 -0.184 0.000 0.755 267 E HN 0.325 nan 8.360 nan 0.000 0.453 268 A N 1.333 123.876 122.820 -0.461 0.000 1.908 268 A HA -0.210 4.111 4.320 0.001 0.000 0.218 268 A C 2.298 179.495 177.584 -0.645 0.000 1.181 268 A CA 1.711 53.259 52.037 -0.815 0.000 0.627 268 A CB -0.629 18.122 19.000 -0.415 0.000 0.818 268 A HN 0.179 nan 8.150 nan 0.000 0.445 269 R N -0.218 120.066 120.500 -0.359 0.000 2.073 269 R HA -0.132 4.208 4.340 0.001 0.000 0.234 269 R C 2.423 178.583 176.300 -0.232 0.000 1.134 269 R CA 1.735 57.688 56.100 -0.246 0.000 0.952 269 R CB -0.473 29.721 30.300 -0.177 0.000 0.850 269 R HN 0.611 nan 8.270 nan 0.000 0.433 270 R N 0.367 120.727 120.500 -0.234 0.000 2.091 270 R HA -0.120 4.220 4.340 0.001 0.000 0.238 270 R C 2.284 178.477 176.300 -0.178 0.000 1.136 270 R CA 1.702 57.699 56.100 -0.172 0.000 0.959 270 R CB -0.064 30.146 30.300 -0.149 0.000 0.856 270 R HN 0.215 nan 8.270 nan 0.000 0.437 271 R N -0.567 119.752 120.500 -0.302 0.000 2.119 271 R HA 0.052 4.393 4.340 0.001 0.000 0.222 271 R C 2.289 178.547 176.300 -0.070 0.000 1.088 271 R CA 0.903 56.878 56.100 -0.208 0.000 0.984 271 R CB -0.117 30.013 30.300 -0.284 0.000 0.884 271 R HN 0.224 nan 8.270 nan 0.000 0.447 272 A N 0.795 123.507 122.820 -0.179 0.000 1.898 272 A HA -0.091 4.229 4.320 0.001 0.000 0.216 272 A C 2.271 179.861 177.584 0.010 0.000 1.181 272 A CA 1.234 53.311 52.037 0.065 0.000 0.620 272 A CB -0.351 18.659 19.000 0.016 0.000 0.819 272 A HN 0.089 nan 8.150 nan 0.000 0.442 273 V N -0.362 119.523 119.914 -0.048 0.000 2.379 273 V HA -0.143 3.978 4.120 0.001 0.000 0.245 273 V C 2.999 179.079 176.094 -0.025 0.000 1.044 273 V CA 1.684 63.961 62.300 -0.039 0.000 1.036 273 V CB -1.115 30.676 31.823 -0.054 0.000 0.664 273 V HN 0.581 nan 8.190 nan 0.000 0.453 274 A N -0.264 122.541 122.820 -0.025 0.000 1.969 274 A HA -0.186 4.135 4.320 0.001 0.000 0.218 274 A C 2.075 179.662 177.584 0.005 0.000 1.169 274 A CA 1.820 53.849 52.037 -0.013 0.000 0.635 274 A CB -0.267 18.723 19.000 -0.016 0.000 0.810 274 A HN 0.643 nan 8.150 nan 0.000 0.445 275 E N -1.492 118.726 120.200 0.030 0.000 2.473 275 E HA 0.102 4.453 4.350 0.001 0.000 0.204 275 E C -0.575 176.048 176.600 0.037 0.000 0.994 275 E CA -0.137 56.290 56.400 0.046 0.000 0.945 275 E CB 0.101 29.856 29.700 0.092 0.000 0.990 275 E HN 0.676 nan 8.360 nan 0.000 0.493 276 N N 2.493 121.212 118.700 0.032 0.000 2.696 276 N HA -0.223 4.518 4.740 0.001 0.000 0.256 276 N C -0.978 174.551 175.510 0.031 0.000 1.031 276 N CA 0.645 53.705 53.050 0.017 0.000 0.730 276 N CB -0.781 37.699 38.487 -0.012 0.000 0.894 276 N HN 0.337 nan 8.380 nan 0.000 0.544 277 Q N -1.423 118.418 119.800 0.068 0.000 2.379 277 Q HA 0.656 4.997 4.340 0.001 0.000 0.278 277 Q C -3.272 172.752 176.000 0.040 0.000 1.068 277 Q CA -2.032 53.786 55.803 0.024 0.000 0.816 277 Q CB 3.129 31.846 28.738 -0.035 0.000 1.387 277 Q HN -0.118 nan 8.270 nan 0.000 0.413 278 P HA 0.272 nan 4.420 nan 0.000 0.277 278 P C -1.272 175.882 177.300 -0.244 0.000 1.240 278 P CA -0.107 62.943 63.100 -0.084 0.000 0.798 278 P CB 0.482 32.154 31.700 -0.047 0.000 0.979 279 F N 1.050 120.932 119.950 -0.112 0.000 2.563 279 F HA 0.469 4.996 4.527 0.001 0.000 0.316 279 F C -0.023 175.748 175.800 -0.048 0.000 1.076 279 F CA -0.958 56.997 58.000 -0.075 0.000 0.921 279 F CB 1.865 40.812 39.000 -0.089 0.000 1.209 279 F HN 0.069 nan 8.300 nan 0.000 0.462 280 L N 4.398 125.658 121.223 0.063 0.000 2.333 280 L HA 0.686 5.026 4.340 0.001 0.000 0.280 280 L C -1.298 175.554 176.870 -0.031 0.000 1.004 280 L CA -0.353 54.495 54.840 0.014 0.000 0.820 280 L CB 1.054 43.044 42.059 -0.115 0.000 1.247 280 L HN 0.480 nan 8.230 nan 0.000 0.416 281 I N 4.385 124.879 120.570 -0.126 0.000 2.389 281 I HA 0.390 4.560 4.170 0.001 0.000 0.288 281 I C -0.377 175.472 176.117 -0.448 0.000 0.999 281 I CA -0.467 60.661 61.300 -0.286 0.000 1.129 281 I CB 1.825 39.578 38.000 -0.411 0.000 1.288 281 I HN 0.630 nan 8.210 nan 0.000 0.444 282 E N 5.890 125.906 120.200 -0.306 0.000 2.113 282 E HA 0.610 4.961 4.350 0.001 0.000 0.273 282 E C -0.948 175.482 176.600 -0.282 0.000 0.924 282 E CA -0.708 55.519 56.400 -0.289 0.000 0.764 282 E CB 1.367 30.985 29.700 -0.135 0.000 1.104 282 E HN 0.712 nan 8.360 nan 0.000 0.406 283 A N 6.216 128.823 122.820 -0.355 0.000 2.249 283 A HA 0.410 4.730 4.320 0.001 0.000 0.314 283 A C -0.299 177.254 177.584 -0.052 0.000 1.290 283 A CA -0.735 51.194 52.037 -0.179 0.000 0.893 283 A CB 0.453 19.375 19.000 -0.129 0.000 1.165 283 A HN 0.621 nan 8.150 nan 0.000 0.530 284 M N 3.414 123.011 119.600 -0.005 0.000 2.146 284 M HA 0.319 4.800 4.480 0.001 0.000 0.352 284 M C 0.701 177.014 176.300 0.022 0.000 1.343 284 M CA 0.249 55.561 55.300 0.020 0.000 1.115 284 M CB -0.045 32.591 32.600 0.059 0.000 1.657 284 M HN 0.897 nan 8.290 nan 0.000 0.471 285 T N -0.011 114.529 114.554 -0.024 0.000 2.604 285 T HA 0.718 5.069 4.350 0.001 0.000 0.267 285 T C -1.507 173.061 174.700 -0.220 0.000 0.923 285 T CA -0.691 61.365 62.100 -0.073 0.000 1.077 285 T CB 1.905 70.763 68.868 -0.018 0.000 1.392 285 T HN 0.542 nan 8.240 nan 0.000 0.531 286 Y N -0.035 120.018 120.300 -0.411 0.000 2.401 286 Y HA 0.548 5.098 4.550 0.001 0.000 0.330 286 Y C -0.343 175.429 175.900 -0.215 0.000 1.071 286 Y CA -0.931 56.854 58.100 -0.526 0.000 1.049 286 Y CB 1.755 39.421 38.460 -1.323 0.000 1.239 286 Y HN 0.796 nan 8.280 nan 0.000 0.437 287 R N 7.031 127.157 120.500 -0.624 0.000 2.351 287 R HA 0.257 4.598 4.340 0.001 0.000 0.321 287 R C 0.384 176.589 176.300 -0.159 0.000 1.182 287 R CA 0.308 56.246 56.100 -0.271 0.000 1.011 287 R CB -0.081 30.112 30.300 -0.179 0.000 1.048 287 R HN 0.997 nan 8.270 nan 0.000 0.490 288 I N 2.286 122.929 120.570 0.121 0.000 2.286 288 I HA -0.099 4.071 4.170 0.001 0.000 0.245 288 I C 1.586 177.773 176.117 0.118 0.000 1.104 288 I CA 0.953 62.409 61.300 0.260 0.000 1.397 288 I CB -0.273 37.893 38.000 0.277 0.000 1.072 288 I HN 0.594 nan 8.210 nan 0.000 0.417 289 G N -0.220 108.643 108.800 0.104 0.000 2.621 289 G HA2 0.158 4.119 3.960 0.001 0.000 0.271 289 G HA3 0.158 4.119 3.960 0.001 0.000 0.271 289 G C -0.170 174.641 174.900 -0.148 0.000 1.236 289 G CA -0.433 44.653 45.100 -0.023 0.000 0.958 289 G HN 0.146 nan 8.290 nan 0.000 0.512 290 H N -0.911 118.157 119.070 -0.003 0.000 2.801 290 H HA -0.016 4.541 4.556 0.001 0.000 0.377 290 H C 1.485 176.837 175.328 0.041 0.000 1.304 290 H CA 0.416 56.483 56.048 0.033 0.000 1.451 290 H CB 0.430 30.232 29.762 0.068 0.000 1.474 290 H HN 0.723 nan 8.280 nan 0.000 0.620 291 H N 0.605 119.796 119.070 0.201 0.000 2.353 291 H HA -0.106 4.450 4.556 0.001 0.000 0.300 291 H C 0.107 175.470 175.328 0.058 0.000 1.090 291 H CA 1.374 57.494 56.048 0.121 0.000 1.327 291 H CB 0.569 30.421 29.762 0.151 0.000 1.383 291 H HN 0.585 nan 8.280 nan 0.000 0.508 292 S N -1.888 113.780 115.700 -0.053 0.000 2.683 292 S HA 0.062 4.532 4.470 0.001 0.000 0.269 292 S C 0.910 175.514 174.600 0.007 0.000 1.165 292 S CA -0.136 57.946 58.200 -0.196 0.000 0.840 292 S CB 0.819 63.907 63.200 -0.187 0.000 1.169 292 S HN 0.240 nan 8.310 nan 0.000 0.490 293 T N -0.731 113.739 114.554 -0.139 0.000 3.051 293 T HA 0.061 4.412 4.350 0.001 0.000 0.269 293 T C 1.269 175.974 174.700 0.009 0.000 1.127 293 T CA 1.327 63.389 62.100 -0.064 0.000 1.107 293 T CB -0.665 68.060 68.868 -0.238 0.000 0.898 293 T HN 0.482 nan 8.240 nan 0.000 0.517 294 S N 1.101 116.865 115.700 0.106 0.000 2.575 294 S HA 0.187 4.658 4.470 0.001 0.000 0.215 294 S C 0.116 174.786 174.600 0.116 0.000 0.966 294 S CA -0.303 57.979 58.200 0.136 0.000 0.911 294 S CB -0.079 63.254 63.200 0.221 0.000 0.780 294 S HN 0.676 nan 8.310 nan 0.000 0.514 295 D N 1.511 121.979 120.400 0.113 0.000 2.502 295 D HA 0.283 4.923 4.640 0.001 0.000 0.249 295 D C -1.550 174.717 176.300 -0.055 0.000 1.092 295 D CA -0.523 53.554 54.000 0.128 0.000 0.839 295 D CB 1.237 42.210 40.800 0.289 0.000 1.264 295 D HN -0.178 nan 8.370 nan 0.000 0.511 296 D N 2.031 122.397 120.400 -0.056 0.000 2.467 296 D HA 0.098 4.738 4.640 0.001 0.000 0.220 296 D C 0.864 177.098 176.300 -0.109 0.000 1.103 296 D CA -0.389 53.492 54.000 -0.200 0.000 0.886 296 D CB 0.916 41.642 40.800 -0.124 0.000 1.025 296 D HN 0.261 nan 8.370 nan 0.000 0.514 297 S N 1.680 117.363 115.700 -0.030 0.000 2.469 297 S HA -0.187 4.284 4.470 0.001 0.000 0.238 297 S C 1.756 175.949 174.600 -0.678 0.000 0.998 297 S CA 0.945 58.837 58.200 -0.514 0.000 0.957 297 S CB -0.410 62.668 63.200 -0.203 0.000 0.764 297 S HN 0.380 nan 8.310 nan 0.000 0.514 298 S N 1.545 117.103 115.700 -0.237 0.000 2.507 298 S HA 0.237 4.707 4.470 0.001 0.000 0.235 298 S C 1.796 176.294 174.600 -0.170 0.000 0.988 298 S CA 0.432 58.530 58.200 -0.169 0.000 0.944 298 S CB -0.591 62.586 63.200 -0.038 0.000 0.762 298 S HN 0.748 nan 8.310 nan 0.000 0.526 299 A N 0.890 123.594 122.820 -0.193 0.000 2.119 299 A HA 0.155 4.476 4.320 0.001 0.000 0.217 299 A C 1.544 179.158 177.584 0.050 0.000 1.153 299 A CA 0.915 52.933 52.037 -0.032 0.000 0.692 299 A CB -0.638 18.406 19.000 0.073 0.000 0.799 299 A HN 1.018 nan 8.150 nan 0.000 0.458 300 Y N -2.095 118.220 120.300 0.025 0.000 2.791 300 Y HA 0.481 5.032 4.550 0.001 0.000 0.263 300 Y C 0.048 175.977 175.900 0.048 0.000 1.089 300 Y CA -0.565 57.556 58.100 0.035 0.000 1.253 300 Y CB -0.219 38.259 38.460 0.030 0.000 1.360 300 Y HN 0.345 nan 8.280 nan 0.000 0.569 306 V N 1.919 121.971 119.914 0.231 0.000 2.343 306 V HA -0.124 3.997 4.120 0.001 0.000 0.247 306 V C 2.464 178.662 176.094 0.173 0.000 1.051 306 V CA 2.449 64.901 62.300 0.253 0.000 1.036 306 V CB -0.740 31.217 31.823 0.224 0.000 0.654 306 V HN 0.502 nan 8.190 nan 0.000 0.451 307 G N -1.580 107.286 108.800 0.110 0.000 2.448 307 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 307 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 307 G C 1.451 176.358 174.900 0.012 0.000 1.135 307 G CA 0.804 45.937 45.100 0.054 0.000 0.784 307 G HN 0.581 nan 8.290 nan 0.000 0.543 308 Y N 0.268 120.509 120.300 -0.099 0.000 2.097 308 Y HA -0.209 4.342 4.550 0.001 0.000 0.282 308 Y C 2.442 178.152 175.900 -0.317 0.000 1.152 308 Y CA 1.765 59.707 58.100 -0.263 0.000 1.136 308 Y CB -0.377 37.820 38.460 -0.437 0.000 0.975 308 Y HN 0.267 nan 8.280 nan 0.000 0.498 309 W N 0.651 121.789 121.300 -0.269 0.000 2.379 309 W HA -0.116 4.545 4.660 0.001 0.000 0.307 309 W C 2.381 178.792 176.519 -0.180 0.000 1.200 309 W CA 1.655 58.806 57.345 -0.322 0.000 1.297 309 W CB -0.678 28.593 29.460 -0.315 0.000 1.140 309 W HN 0.174 nan 8.180 nan 0.000 0.507 310 D N -0.115 120.366 120.400 0.136 0.000 2.144 310 D HA -0.184 4.457 4.640 0.001 0.000 0.200 310 D C 2.079 178.404 176.300 0.042 0.000 0.978 310 D CA 1.248 55.342 54.000 0.156 0.000 0.833 310 D CB -0.042 40.816 40.800 0.096 0.000 0.961 310 D HN -0.154 nan 8.370 nan 0.000 0.470 311 K N -0.656 119.703 120.400 -0.068 0.000 2.284 311 K HA 0.022 4.342 4.320 0.001 0.000 0.198 311 K C 1.394 177.903 176.600 -0.151 0.000 1.048 311 K CA 0.500 56.732 56.287 -0.092 0.000 0.987 311 K CB 0.385 32.836 32.500 -0.083 0.000 0.800 311 K HN 0.045 nan 8.250 nan 0.000 0.486 312 Q N 0.010 119.598 119.800 -0.353 0.000 2.402 312 Q HA 0.085 4.426 4.340 0.001 0.000 0.231 312 Q C -0.637 175.144 176.000 -0.365 0.000 0.888 312 Q CA 0.569 56.097 55.803 -0.459 0.000 0.938 312 Q CB 0.945 29.123 28.738 -0.934 0.000 1.086 312 Q HN 0.056 nan 8.270 nan 0.000 0.543 313 D N 0.100 120.317 120.400 -0.305 0.000 2.527 313 D HA 0.094 4.734 4.640 0.001 0.000 0.242 313 D C -1.736 174.675 176.300 0.184 0.000 1.285 313 D CA -0.188 53.784 54.000 -0.047 0.000 0.886 313 D CB 0.129 40.870 40.800 -0.100 0.000 1.402 313 D HN 0.067 nan 8.370 nan 0.000 0.528 314 H N 3.000 122.119 119.070 0.083 0.000 2.538 314 H HA 0.360 4.916 4.556 0.001 0.000 0.353 314 H C -1.903 173.479 175.328 0.090 0.000 1.109 314 H CA -1.849 54.264 56.048 0.108 0.000 1.192 314 H CB 2.680 32.479 29.762 0.061 0.000 1.555 314 H HN 0.055 nan 8.280 nan 0.000 0.518 315 P HA -0.108 nan 4.420 nan 0.000 0.218 315 P C 1.596 179.029 177.300 0.222 0.000 1.149 315 P CA 0.998 64.175 63.100 0.129 0.000 0.817 315 P CB 0.735 32.454 31.700 0.031 0.000 0.785 316 I N -0.264 120.569 120.570 0.437 0.000 2.233 316 I HA -0.180 3.990 4.170 0.001 0.000 0.243 316 I C 2.481 178.703 176.117 0.174 0.000 1.093 316 I CA 1.340 62.780 61.300 0.233 0.000 1.380 316 I CB -0.718 37.340 38.000 0.098 0.000 1.067 316 I HN -0.063 nan 8.210 nan 0.000 0.413 317 S N 0.346 116.103 115.700 0.095 0.000 2.368 317 S HA -0.212 4.259 4.470 0.001 0.000 0.225 317 S C 2.071 176.592 174.600 -0.131 0.000 1.030 317 S CA 1.302 59.459 58.200 -0.072 0.000 0.999 317 S CB -0.351 62.838 63.200 -0.017 0.000 0.844 317 S HN 0.345 nan 8.310 nan 0.000 0.459 318 R N 0.523 121.075 120.500 0.085 0.000 2.073 318 R HA -0.068 4.273 4.340 0.001 0.000 0.234 318 R C 2.319 178.688 176.300 0.115 0.000 1.134 318 R CA 1.261 57.457 56.100 0.160 0.000 0.952 318 R CB -0.440 29.945 30.300 0.142 0.000 0.850 318 R HN 0.326 nan 8.270 nan 0.000 0.433 319 L N 1.345 122.608 121.223 0.067 0.000 2.083 319 L HA -0.131 4.210 4.340 0.001 0.000 0.209 319 L C 2.457 179.328 176.870 0.000 0.000 1.083 319 L CA 1.704 56.574 54.840 0.049 0.000 0.752 319 L CB -0.577 41.498 42.059 0.026 0.000 0.899 319 L HN 0.133 nan 8.230 nan 0.000 0.433 320 R N -1.526 118.918 120.500 -0.095 0.000 2.096 320 R HA -0.219 4.122 4.340 0.001 0.000 0.240 320 R C 2.336 178.554 176.300 -0.136 0.000 1.139 320 R CA 1.805 57.728 56.100 -0.295 0.000 0.952 320 R CB -0.391 29.797 30.300 -0.187 0.000 0.854 320 R HN 0.536 nan 8.270 nan 0.000 0.436 321 H N -0.976 118.120 119.070 0.044 0.000 2.352 321 H HA -0.203 4.354 4.556 0.001 0.000 0.299 321 H C 1.854 177.198 175.328 0.028 0.000 1.097 321 H CA 1.792 57.864 56.048 0.040 0.000 1.311 321 H CB -0.840 28.953 29.762 0.053 0.000 1.377 321 H HN 0.355 nan 8.280 nan 0.000 0.504 322 Y N 1.607 121.964 120.300 0.095 0.000 2.128 322 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 322 Y C 2.596 178.464 175.900 -0.052 0.000 1.154 322 Y CA 1.279 59.401 58.100 0.035 0.000 1.149 322 Y CB -0.633 37.905 38.460 0.130 0.000 0.976 322 Y HN 0.014 nan 8.280 nan 0.000 0.505 323 L N -0.377 120.837 121.223 -0.015 0.000 2.013 323 L HA -0.208 4.133 4.340 0.001 0.000 0.212 323 L C 0.568 177.396 176.870 -0.070 0.000 1.073 323 L CA 0.737 55.558 54.840 -0.033 0.000 0.753 323 L CB -0.736 41.278 42.059 -0.075 0.000 0.890 323 L HN 0.106 nan 8.230 nan 0.000 0.432 324 L N -0.136 121.077 121.223 -0.017 0.000 2.385 324 L HA 0.092 4.432 4.340 0.001 0.000 0.285 324 L C 0.660 177.466 176.870 -0.106 0.000 1.125 324 L CA 0.795 55.633 54.840 -0.004 0.000 0.890 324 L CB 0.761 42.864 42.059 0.074 0.000 1.251 324 L HN 0.096 nan 8.230 nan 0.000 0.445 325 S N -0.112 115.461 115.700 -0.213 0.000 2.690 325 S HA -0.104 4.367 4.470 0.001 0.000 0.102 325 S C 1.231 175.550 174.600 -0.469 0.000 0.606 325 S CA -0.300 57.723 58.200 -0.295 0.000 1.481 325 S CB -0.433 62.577 63.200 -0.317 0.000 0.774 325 S HN 0.556 nan 8.310 nan 0.000 0.501 326 Q N 0.924 120.279 119.800 -0.743 0.000 2.408 326 Q HA 0.376 4.716 4.340 0.001 0.000 0.205 326 Q C 1.318 176.994 176.000 -0.540 0.000 0.919 326 Q CA 1.144 56.319 55.803 -1.048 0.000 0.932 326 Q CB 0.386 27.580 28.738 -2.572 0.000 1.058 326 Q HN 0.909 nan 8.270 nan 0.000 0.517 327 G N 0.260 108.948 108.800 -0.187 0.000 2.149 327 G HA2 -0.182 3.779 3.960 0.001 0.000 0.235 327 G HA3 -0.182 3.779 3.960 0.001 0.000 0.235 327 G C -0.071 175.086 174.900 0.429 0.000 1.018 327 G CA 0.212 45.382 45.100 0.117 0.000 0.728 327 G HN 0.279 nan 8.290 nan 0.000 0.508 328 W N -0.763 120.558 121.300 0.035 0.000 3.127 328 W HA 0.604 5.265 4.660 0.001 0.000 0.344 328 W C 0.900 177.582 176.519 0.271 0.000 1.151 328 W CA -1.209 56.194 57.345 0.096 0.000 1.765 328 W CB -0.181 29.306 29.460 0.045 0.000 1.085 328 W HN 0.362 nan 8.180 nan 0.000 0.596 329 W N 1.344 122.708 121.300 0.106 0.000 3.064 329 W HA 0.281 4.942 4.660 0.001 0.000 0.328 329 W C -1.680 174.841 176.519 0.003 0.000 1.210 329 W CA -0.645 56.706 57.345 0.011 0.000 1.178 329 W CB 1.232 30.639 29.460 -0.089 0.000 1.416 329 W HN -0.084 nan 8.180 nan 0.000 0.568 330 D N -0.274 119.948 120.400 -0.298 0.000 2.713 330 D HA 0.145 4.785 4.640 0.001 0.000 0.306 330 D C 0.260 176.380 176.300 -0.300 0.000 1.299 330 D CA -0.440 53.449 54.000 -0.186 0.000 0.823 330 D CB 0.610 41.332 40.800 -0.129 0.000 1.353 330 D HN 0.100 nan 8.370 nan 0.000 0.447 331 E N -0.102 120.016 120.200 -0.138 0.000 2.110 331 E HA -0.169 4.182 4.350 0.001 0.000 0.193 331 E C 1.350 177.867 176.600 -0.139 0.000 0.988 331 E CA 1.054 57.397 56.400 -0.095 0.000 0.804 331 E CB 0.029 29.708 29.700 -0.036 0.000 0.745 331 E HN 0.606 nan 8.360 nan 0.000 0.458 332 E N 0.307 120.407 120.200 -0.167 0.000 2.051 332 E HA -0.189 4.162 4.350 0.001 0.000 0.192 332 E C 2.060 178.521 176.600 -0.231 0.000 0.991 332 E CA 0.899 57.207 56.400 -0.154 0.000 0.799 332 E CB 0.075 29.698 29.700 -0.128 0.000 0.748 332 E HN 0.340 nan 8.360 nan 0.000 0.449 333 Q N 0.140 119.669 119.800 -0.452 0.000 2.124 333 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 333 Q C 2.069 177.718 176.000 -0.585 0.000 0.977 333 Q CA 1.570 56.938 55.803 -0.726 0.000 0.850 333 Q CB -0.087 27.815 28.738 -1.393 0.000 0.901 333 Q HN 0.147 nan 8.270 nan 0.000 0.429 334 E N 1.342 121.255 120.200 -0.478 0.000 2.031 334 E HA -0.196 4.154 4.350 0.001 0.000 0.193 334 E C 1.592 178.321 176.600 0.214 0.000 0.994 334 E CA 1.591 58.112 56.400 0.203 0.000 0.800 334 E CB 0.086 29.954 29.700 0.281 0.000 0.752 334 E HN 0.166 nan 8.360 nan 0.000 0.447 335 K N -0.076 120.362 120.400 0.064 0.000 2.063 335 K HA -0.123 4.198 4.320 0.001 0.000 0.208 335 K C 2.208 178.845 176.600 0.061 0.000 1.048 335 K CA 1.309 57.628 56.287 0.052 0.000 0.928 335 K CB -0.291 32.214 32.500 0.007 0.000 0.713 335 K HN 0.227 nan 8.250 nan 0.000 0.442 336 A N 1.242 124.094 122.820 0.053 0.000 1.902 336 A HA -0.186 4.134 4.320 0.001 0.000 0.217 336 A C 1.927 179.623 177.584 0.187 0.000 1.181 336 A CA 1.102 53.187 52.037 0.080 0.000 0.623 336 A CB -0.893 18.138 19.000 0.052 0.000 0.818 336 A HN 0.657 nan 8.150 nan 0.000 0.443 337 W N 0.618 121.976 121.300 0.097 0.000 2.418 337 W HA -0.114 4.547 4.660 0.001 0.000 0.292 337 W C 2.248 178.850 176.519 0.137 0.000 1.213 337 W CA 1.329 58.788 57.345 0.190 0.000 1.283 337 W CB -0.207 29.514 29.460 0.436 0.000 1.119 337 W HN 0.364 nan 8.180 nan 0.000 0.542 338 R N 1.350 121.861 120.500 0.018 0.000 2.081 338 R HA -0.232 4.108 4.340 0.001 0.000 0.235 338 R C 2.408 178.597 176.300 -0.186 0.000 1.131 338 R CA 2.102 58.122 56.100 -0.133 0.000 0.960 338 R CB -0.530 29.775 30.300 0.008 0.000 0.856 338 R HN 0.115 nan 8.270 nan 0.000 0.436 339 K N 0.407 120.747 120.400 -0.100 0.000 2.002 339 K HA -0.234 4.086 4.320 0.001 0.000 0.209 339 K C 2.178 178.696 176.600 -0.136 0.000 1.048 339 K CA 1.822 58.053 56.287 -0.093 0.000 0.930 339 K CB -0.171 32.306 32.500 -0.038 0.000 0.714 339 K HN 0.200 nan 8.250 nan 0.000 0.438 340 Q N 0.565 120.284 119.800 -0.136 0.000 2.096 340 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 340 Q C 1.991 177.794 176.000 -0.328 0.000 0.982 340 Q CA 2.387 58.100 55.803 -0.150 0.000 0.850 340 Q CB -0.124 28.611 28.738 -0.005 0.000 0.901 340 Q HN 0.518 nan 8.270 nan 0.000 0.422 341 S N 0.056 115.359 115.700 -0.661 0.000 2.382 341 S HA -0.199 4.272 4.470 0.001 0.000 0.228 341 S C 1.958 176.344 174.600 -0.356 0.000 1.027 341 S CA 1.088 58.861 58.200 -0.713 0.000 0.991 341 S CB -0.428 62.096 63.200 -1.127 0.000 0.823 341 S HN 0.405 nan 8.310 nan 0.000 0.469 342 R N 1.735 122.065 120.500 -0.283 0.000 2.075 342 R HA -0.020 4.321 4.340 0.001 0.000 0.232 342 R C 2.741 178.957 176.300 -0.139 0.000 1.126 342 R CA 1.298 57.287 56.100 -0.184 0.000 0.963 342 R CB -0.335 29.874 30.300 -0.151 0.000 0.858 342 R HN 0.566 nan 8.270 nan 0.000 0.435 343 R N 0.943 121.366 120.500 -0.128 0.000 2.091 343 R HA -0.159 4.182 4.340 0.001 0.000 0.238 343 R C 1.837 178.096 176.300 -0.068 0.000 1.136 343 R CA 1.950 58.000 56.100 -0.082 0.000 0.959 343 R CB -0.102 30.160 30.300 -0.065 0.000 0.856 343 R HN 0.176 nan 8.270 nan 0.000 0.437 344 K N -0.061 120.286 120.400 -0.088 0.000 2.057 344 K HA -0.064 4.256 4.320 0.001 0.000 0.206 344 K C 2.059 178.638 176.600 -0.036 0.000 1.050 344 K CA 1.498 57.752 56.287 -0.054 0.000 0.935 344 K CB 0.014 32.478 32.500 -0.059 0.000 0.715 344 K HN 0.036 nan 8.250 nan 0.000 0.439 345 V N 1.319 121.196 119.914 -0.062 0.000 2.358 345 V HA -0.239 3.881 4.120 0.001 0.000 0.246 345 V C 2.273 178.376 176.094 0.016 0.000 1.047 345 V CA 1.407 63.691 62.300 -0.026 0.000 1.035 345 V CB -0.318 31.462 31.823 -0.071 0.000 0.658 345 V HN 0.347 nan 8.190 nan 0.000 0.452 346 M N -0.356 119.231 119.600 -0.022 0.000 2.159 346 M HA -0.161 4.320 4.480 0.001 0.000 0.263 346 M C 2.168 178.511 176.300 0.072 0.000 1.063 346 M CA 1.579 56.889 55.300 0.016 0.000 1.110 346 M CB -1.164 31.410 32.600 -0.043 0.000 1.374 346 M HN 0.546 nan 8.290 nan 0.000 0.411 347 E N 0.257 120.473 120.200 0.027 0.000 2.051 347 E HA -0.158 4.192 4.350 0.001 0.000 0.192 347 E C 1.964 178.576 176.600 0.021 0.000 0.991 347 E CA 1.444 57.854 56.400 0.017 0.000 0.799 347 E CB 0.096 29.795 29.700 -0.002 0.000 0.748 347 E HN 0.415 nan 8.360 nan 0.000 0.449 348 A N 0.555 123.396 122.820 0.034 0.000 1.898 348 A HA -0.153 4.167 4.320 0.001 0.000 0.216 348 A C 1.998 179.598 177.584 0.026 0.000 1.181 348 A CA 1.199 53.250 52.037 0.024 0.000 0.620 348 A CB -0.879 18.148 19.000 0.046 0.000 0.819 348 A HN 0.509 nan 8.150 nan 0.000 0.442 349 F N 0.928 120.841 119.950 -0.061 0.000 2.102 349 F HA -0.176 4.351 4.527 0.001 0.000 0.298 349 F C 2.217 177.924 175.800 -0.155 0.000 1.105 349 F CA 2.294 60.247 58.000 -0.079 0.000 1.239 349 F CB -0.292 38.684 39.000 -0.039 0.000 0.991 349 F HN 0.356 nan 8.300 nan 0.000 0.474 350 E N -0.294 119.933 120.200 0.044 0.000 2.058 350 E HA -0.331 4.020 4.350 0.001 0.000 0.194 350 E C 2.226 178.709 176.600 -0.196 0.000 0.997 350 E CA 1.545 57.898 56.400 -0.078 0.000 0.801 350 E CB -0.417 29.291 29.700 0.013 0.000 0.746 350 E HN 0.588 nan 8.360 nan 0.000 0.450 351 Q N 0.518 120.228 119.800 -0.150 0.000 2.084 351 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 351 Q C 2.128 177.972 176.000 -0.261 0.000 0.978 351 Q CA 1.520 57.227 55.803 -0.160 0.000 0.844 351 Q CB -0.133 28.543 28.738 -0.104 0.000 0.898 351 Q HN 0.253 nan 8.270 nan 0.000 0.426 352 A N 0.862 123.461 122.820 -0.369 0.000 1.930 352 A HA -0.180 4.140 4.320 0.001 0.000 0.217 352 A C 1.797 178.896 177.584 -0.808 0.000 1.175 352 A CA 1.476 53.203 52.037 -0.516 0.000 0.627 352 A CB -0.426 18.247 19.000 -0.543 0.000 0.815 352 A HN 0.511 nan 8.150 nan 0.000 0.443 353 E N -0.463 119.157 120.200 -0.965 0.000 2.208 353 E HA -0.185 4.166 4.350 0.001 0.000 0.193 353 E C 2.243 178.563 176.600 -0.467 0.000 0.988 353 E CA 1.152 57.024 56.400 -0.881 0.000 0.828 353 E CB -0.145 29.105 29.700 -0.749 0.000 0.763 353 E HN 0.827 nan 8.360 nan 0.000 0.478 354 R N 1.473 121.769 120.500 -0.340 0.000 2.119 354 R HA 0.039 4.380 4.340 0.001 0.000 0.222 354 R C 0.731 176.945 176.300 -0.144 0.000 1.088 354 R CA 0.445 56.429 56.100 -0.194 0.000 0.984 354 R CB -0.215 30.008 30.300 -0.129 0.000 0.884 354 R HN -0.161 nan 8.270 nan 0.000 0.447 355 K N 2.788 123.083 120.400 -0.175 0.000 2.414 355 K HA 0.132 4.453 4.320 0.001 0.000 0.272 355 K C -2.112 174.437 176.600 -0.085 0.000 0.993 355 K CA -1.705 54.515 56.287 -0.111 0.000 0.964 355 K CB 0.455 32.884 32.500 -0.119 0.000 0.925 355 K HN 0.109 nan 8.250 nan 0.000 0.487 356 P HA 0.051 nan 4.420 nan 0.000 0.274 356 P C -0.836 176.397 177.300 -0.112 0.000 1.256 356 P CA -0.297 62.784 63.100 -0.032 0.000 0.795 356 P CB 0.645 32.348 31.700 0.005 0.000 1.038 357 K N 0.644 120.894 120.400 -0.249 0.000 2.102 357 K HA 0.429 4.750 4.320 0.001 0.000 0.244 357 K C -2.122 174.427 176.600 -0.086 0.000 1.021 357 K CA -2.209 53.889 56.287 -0.315 0.000 0.913 357 K CB -1.106 30.845 32.500 -0.915 0.000 1.062 357 K HN 0.318 nan 8.250 nan 0.000 0.485 358 P HA 0.044 nan 4.420 nan 0.000 0.274 358 P C -0.241 177.216 177.300 0.261 0.000 1.246 358 P CA -0.506 62.671 63.100 0.128 0.000 0.795 358 P CB 0.344 32.112 31.700 0.113 0.000 1.006 359 N N 1.826 120.641 118.700 0.191 0.000 2.411 359 N HA -0.027 4.713 4.740 0.001 0.000 0.261 359 N C -1.531 174.092 175.510 0.188 0.000 1.248 359 N CA -1.043 52.122 53.050 0.192 0.000 0.885 359 N CB -0.075 38.486 38.487 0.123 0.000 1.062 359 N HN 0.168 nan 8.380 nan 0.000 0.471 360 P HA -0.077 nan 4.420 nan 0.000 0.221 360 P C 0.762 178.126 177.300 0.106 0.000 1.145 360 P CA 0.819 63.941 63.100 0.037 0.000 0.795 360 P CB 0.284 31.914 31.700 -0.115 0.000 0.775 361 N N -0.493 118.299 118.700 0.152 0.000 2.272 361 N HA -0.114 4.627 4.740 0.001 0.000 0.185 361 N C 1.470 177.128 175.510 0.247 0.000 1.014 361 N CA 0.945 54.140 53.050 0.243 0.000 0.870 361 N CB -0.696 37.880 38.487 0.148 0.000 0.975 361 N HN 0.259 nan 8.380 nan 0.000 0.433 362 L N 0.679 121.991 121.223 0.148 0.000 2.549 362 L HA -0.037 4.303 4.340 0.001 0.000 0.229 362 L C 2.175 179.076 176.870 0.050 0.000 1.158 362 L CA 0.056 54.962 54.840 0.109 0.000 0.842 362 L CB -0.314 41.802 42.059 0.094 0.000 0.952 362 L HN 0.172 nan 8.230 nan 0.000 0.452 363 L N -0.800 120.410 121.223 -0.022 0.000 2.127 363 L HA -0.235 4.106 4.340 0.001 0.000 0.211 363 L C 1.912 178.580 176.870 -0.338 0.000 1.089 363 L CA 1.725 56.410 54.840 -0.259 0.000 0.757 363 L CB -0.065 41.689 42.059 -0.508 0.000 0.899 363 L HN 0.130 nan 8.230 nan 0.000 0.434 364 F N -1.134 118.829 119.950 0.022 0.000 2.678 364 F HA 0.142 4.669 4.527 0.001 0.000 0.291 364 F C 1.684 177.507 175.800 0.038 0.000 1.123 364 F CA 0.081 58.097 58.000 0.027 0.000 1.395 364 F CB -0.207 38.807 39.000 0.024 0.000 1.121 364 F HN 0.051 nan 8.300 nan 0.000 0.592 365 S N -0.569 115.243 115.700 0.186 0.000 2.652 365 S HA 0.243 4.713 4.470 0.001 0.000 0.270 365 S C 0.248 174.900 174.600 0.087 0.000 1.243 365 S CA -0.427 57.854 58.200 0.136 0.000 0.999 365 S CB 1.199 64.466 63.200 0.112 0.000 0.973 365 S HN 0.342 nan 8.310 nan 0.000 0.544 366 D N -1.022 119.427 120.400 0.083 0.000 2.946 366 D HA -0.149 4.492 4.640 0.001 0.000 0.202 366 D C 1.010 177.315 176.300 0.009 0.000 1.068 366 D CA 0.983 55.013 54.000 0.050 0.000 1.011 366 D CB -1.986 38.835 40.800 0.036 0.000 1.105 366 D HN 0.336 nan 8.370 nan 0.000 0.425 367 V N -0.747 119.176 119.914 0.015 0.000 2.255 367 V HA -0.192 3.928 4.120 0.001 0.000 0.247 367 V C 1.247 177.150 176.094 -0.319 0.000 1.051 367 V CA 1.829 64.063 62.300 -0.110 0.000 1.018 367 V CB -0.326 31.485 31.823 -0.020 0.000 0.641 367 V HN 0.230 nan 8.190 nan 0.000 0.445 368 Y N -1.520 118.805 120.300 0.041 0.000 2.602 368 Y HA 0.329 4.880 4.550 0.001 0.000 0.330 368 Y C 1.379 177.301 175.900 0.037 0.000 1.114 368 Y CA -0.579 57.543 58.100 0.036 0.000 1.182 368 Y CB 0.970 39.450 38.460 0.033 0.000 1.305 368 Y HN -0.152 nan 8.280 nan 0.000 0.502 369 Q N 0.531 120.448 119.800 0.196 0.000 2.002 369 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 369 Q C 0.581 176.652 176.000 0.119 0.000 0.988 369 Q CA 1.655 57.532 55.803 0.122 0.000 0.843 369 Q CB -0.077 28.719 28.738 0.097 0.000 0.908 369 Q HN 0.765 nan 8.270 nan 0.000 0.420 370 E N 0.276 120.548 120.200 0.120 0.000 2.405 370 E HA 0.050 4.400 4.350 0.001 0.000 0.253 370 E C -0.526 176.142 176.600 0.114 0.000 1.257 370 E CA -0.234 56.218 56.400 0.086 0.000 0.960 370 E CB 0.466 30.195 29.700 0.049 0.000 1.077 370 E HN 0.299 nan 8.360 nan 0.000 0.512 371 M N 1.232 120.878 119.600 0.075 0.000 2.114 371 M HA 0.325 4.806 4.480 0.001 0.000 0.332 371 M C -2.449 173.867 176.300 0.027 0.000 1.014 371 M CA -2.162 53.190 55.300 0.086 0.000 0.956 371 M CB 1.726 34.369 32.600 0.072 0.000 1.551 371 M HN 0.177 nan 8.290 nan 0.000 0.427 372 P HA 0.057 nan 4.420 nan 0.000 0.267 372 P C -0.171 177.111 177.300 -0.030 0.000 1.200 372 P CA 0.155 63.214 63.100 -0.068 0.000 0.772 372 P CB 0.701 32.321 31.700 -0.133 0.000 0.855 373 A N 2.943 125.739 122.820 -0.040 0.000 1.940 373 A HA -0.248 4.073 4.320 0.001 0.000 0.219 373 A C 1.927 179.492 177.584 -0.031 0.000 1.176 373 A CA 1.520 53.537 52.037 -0.033 0.000 0.631 373 A CB -0.937 18.043 19.000 -0.033 0.000 0.814 373 A HN 0.523 nan 8.150 nan 0.000 0.446 374 Q N -1.289 118.497 119.800 -0.024 0.000 2.230 374 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 374 Q C 1.986 177.987 176.000 0.001 0.000 0.963 374 Q CA 1.017 56.813 55.803 -0.013 0.000 0.866 374 Q CB -0.303 28.433 28.738 -0.004 0.000 0.931 374 Q HN 0.608 nan 8.270 nan 0.000 0.452 375 L N 0.542 121.778 121.223 0.022 0.000 2.131 375 L HA -0.044 4.297 4.340 0.001 0.000 0.206 375 L C 2.423 179.264 176.870 -0.048 0.000 1.087 375 L CA 1.484 56.364 54.840 0.068 0.000 0.767 375 L CB -0.346 41.809 42.059 0.159 0.000 0.917 375 L HN -0.003 nan 8.230 nan 0.000 0.441 376 R N -0.305 120.156 120.500 -0.064 0.000 2.096 376 R HA -0.221 4.120 4.340 0.001 0.000 0.235 376 R C 2.390 178.584 176.300 -0.176 0.000 1.127 376 R CA 1.720 57.739 56.100 -0.134 0.000 0.968 376 R CB -0.189 30.066 30.300 -0.074 0.000 0.861 376 R HN 0.341 nan 8.270 nan 0.000 0.440 377 K N 0.249 120.580 120.400 -0.114 0.000 2.097 377 K HA -0.209 4.111 4.320 0.001 0.000 0.206 377 K C 1.958 178.473 176.600 -0.141 0.000 1.049 377 K CA 1.768 57.994 56.287 -0.102 0.000 0.933 377 K CB 0.062 32.529 32.500 -0.055 0.000 0.717 377 K HN 0.321 nan 8.250 nan 0.000 0.442 378 Q N 0.085 119.790 119.800 -0.158 0.000 2.119 378 Q HA -0.188 4.152 4.340 0.001 0.000 0.201 378 Q C 2.193 177.898 176.000 -0.491 0.000 0.972 378 Q CA 1.424 57.133 55.803 -0.157 0.000 0.847 378 Q CB 0.004 28.774 28.738 0.053 0.000 0.903 378 Q HN 0.420 nan 8.270 nan 0.000 0.433 379 Q N 0.938 120.120 119.800 -1.030 0.000 2.096 379 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 379 Q C 1.525 177.221 176.000 -0.507 0.000 0.982 379 Q CA 1.452 56.435 55.803 -1.366 0.000 0.850 379 Q CB 0.161 28.253 28.738 -1.078 0.000 0.901 379 Q HN 0.400 nan 8.270 nan 0.000 0.422 380 E N -0.490 119.522 120.200 -0.313 0.000 2.106 380 E HA -0.145 4.206 4.350 0.001 0.000 0.192 380 E C 2.009 178.548 176.600 -0.102 0.000 0.984 380 E CA 0.985 57.291 56.400 -0.157 0.000 0.806 380 E CB -0.064 29.569 29.700 -0.112 0.000 0.750 380 E HN 0.208 nan 8.360 nan 0.000 0.458 381 S N 0.818 116.456 115.700 -0.104 0.000 2.359 381 S HA -0.170 4.301 4.470 0.001 0.000 0.224 381 S C 2.007 176.613 174.600 0.010 0.000 1.035 381 S CA 0.969 59.150 58.200 -0.031 0.000 1.018 381 S CB -0.161 63.023 63.200 -0.027 0.000 0.876 381 S HN 0.220 nan 8.310 nan 0.000 0.448 382 L N 1.794 123.009 121.223 -0.014 0.000 2.046 382 L HA 0.118 4.459 4.340 0.001 0.000 0.208 382 L C 2.480 179.373 176.870 0.039 0.000 1.077 382 L CA 2.091 56.959 54.840 0.046 0.000 0.747 382 L CB -1.195 40.948 42.059 0.140 0.000 0.896 382 L HN 0.343 nan 8.230 nan 0.000 0.432 383 A N -0.472 122.343 122.820 -0.008 0.000 1.902 383 A HA -0.192 4.129 4.320 0.001 0.000 0.217 383 A C 2.430 180.018 177.584 0.008 0.000 1.181 383 A CA 1.657 53.688 52.037 -0.010 0.000 0.623 383 A CB -0.517 18.463 19.000 -0.033 0.000 0.818 383 A HN 0.496 nan 8.150 nan 0.000 0.443 384 R N -1.766 118.748 120.500 0.023 0.000 2.081 384 R HA -0.153 4.187 4.340 0.001 0.000 0.235 384 R C 2.243 178.592 176.300 0.081 0.000 1.131 384 R CA 1.617 57.740 56.100 0.038 0.000 0.960 384 R CB -0.547 29.780 30.300 0.046 0.000 0.856 384 R HN 0.791 nan 8.270 nan 0.000 0.436 385 H N 0.991 120.083 119.070 0.038 0.000 2.319 385 H HA -0.066 4.490 4.556 0.001 0.000 0.299 385 H C 1.894 177.285 175.328 0.104 0.000 1.092 385 H CA 1.711 57.827 56.048 0.114 0.000 1.302 385 H CB -0.160 29.618 29.762 0.026 0.000 1.373 385 H HN 0.056 nan 8.280 nan 0.000 0.497 386 L N -0.087 121.129 121.223 -0.011 0.000 2.201 386 L HA -0.149 4.191 4.340 0.001 0.000 0.212 386 L C 2.431 179.264 176.870 -0.062 0.000 1.105 386 L CA 0.692 55.474 54.840 -0.096 0.000 0.775 386 L CB -0.351 41.644 42.059 -0.106 0.000 0.913 386 L HN 0.375 nan 8.230 nan 0.000 0.440 387 Q N -0.373 119.396 119.800 -0.051 0.000 2.124 387 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 387 Q C 2.190 178.124 176.000 -0.112 0.000 0.977 387 Q CA 1.866 57.632 55.803 -0.062 0.000 0.850 387 Q CB -0.308 28.402 28.738 -0.047 0.000 0.901 387 Q HN 0.452 nan 8.270 nan 0.000 0.429 388 T N -0.688 113.760 114.554 -0.176 0.000 2.939 388 T HA -0.026 4.325 4.350 0.001 0.000 0.254 388 T C 0.747 175.168 174.700 -0.466 0.000 1.041 388 T CA 0.791 62.664 62.100 -0.378 0.000 1.142 388 T CB -0.066 68.463 68.868 -0.566 0.000 0.874 388 T HN 0.240 nan 8.240 nan 0.000 0.452 389 Y N 0.473 120.694 120.300 -0.132 0.000 2.584 389 Y HA 0.431 4.981 4.550 0.001 0.000 0.254 389 Y C 2.123 178.132 175.900 0.182 0.000 1.177 389 Y CA -0.954 57.173 58.100 0.045 0.000 1.216 389 Y CB -0.158 38.267 38.460 -0.058 0.000 1.172 389 Y HN 0.197 nan 8.280 nan 0.000 0.529 390 G N 1.048 109.935 108.800 0.145 0.000 2.475 390 G HA2 -0.334 3.627 3.960 0.001 0.000 0.220 390 G HA3 -0.334 3.627 3.960 0.001 0.000 0.220 390 G C 1.528 176.528 174.900 0.166 0.000 1.125 390 G CA 1.298 46.504 45.100 0.176 0.000 0.755 390 G HN 0.641 nan 8.290 nan 0.000 0.565 391 E N -0.052 120.129 120.200 -0.032 0.000 2.267 391 E HA -0.222 4.129 4.350 0.001 0.000 0.197 391 E C 1.368 177.844 176.600 -0.207 0.000 0.998 391 E CA 1.121 57.419 56.400 -0.171 0.000 0.830 391 E CB -0.474 29.033 29.700 -0.321 0.000 0.751 391 E HN 0.546 nan 8.360 nan 0.000 0.491 392 H N -0.924 118.210 119.070 0.106 0.000 2.526 392 H HA 0.168 4.725 4.556 0.001 0.000 0.274 392 H C -0.477 174.579 175.328 -0.453 0.000 0.999 392 H CA 0.263 56.227 56.048 -0.140 0.000 1.157 392 H CB -0.159 29.486 29.762 -0.196 0.000 1.407 392 H HN 0.198 nan 8.280 nan 0.000 0.568 393 Y N 0.858 121.223 120.300 0.109 0.000 2.485 393 Y HA 0.287 4.838 4.550 0.001 0.000 0.345 393 Y C -1.827 174.110 175.900 0.062 0.000 0.998 393 Y CA -2.956 55.188 58.100 0.073 0.000 1.059 393 Y CB 1.479 39.965 38.460 0.044 0.000 1.234 393 Y HN -0.092 nan 8.280 nan 0.000 0.461 394 P HA 0.114 nan 4.420 nan 0.000 0.225 394 P C 0.357 177.841 177.300 0.307 0.000 1.768 394 P CA 0.431 63.672 63.100 0.236 0.000 0.943 394 P CB -0.186 31.691 31.700 0.295 0.000 1.936 395 L N -0.284 121.068 121.223 0.215 0.000 2.362 395 L HA -0.095 4.245 4.340 0.001 0.000 0.219 395 L C 1.651 178.658 176.870 0.230 0.000 1.134 395 L CA 0.978 55.937 54.840 0.198 0.000 0.807 395 L CB -0.412 41.713 42.059 0.110 0.000 0.927 395 L HN 0.047 nan 8.230 nan 0.000 0.447 396 D N -1.309 119.193 120.400 0.170 0.000 2.277 396 D HA -0.092 4.548 4.640 0.001 0.000 0.208 396 D C 1.475 177.728 176.300 -0.078 0.000 0.962 396 D CA 1.052 55.066 54.000 0.023 0.000 0.865 396 D CB 0.134 40.904 40.800 -0.050 0.000 0.939 396 D HN 0.303 nan 8.370 nan 0.000 0.510 397 H N -1.216 117.937 119.070 0.139 0.000 2.512 397 H HA 0.156 4.712 4.556 0.001 0.000 0.276 397 H C -0.431 174.816 175.328 -0.135 0.000 1.126 397 H CA -0.213 55.826 56.048 -0.015 0.000 1.060 397 H CB 0.081 29.790 29.762 -0.089 0.000 1.646 397 H HN 0.019 nan 8.280 nan 0.000 0.571 398 F N 1.158 121.168 119.950 0.099 0.000 2.421 398 F HA 0.136 4.664 4.527 0.001 0.000 0.337 398 F C 0.956 176.786 175.800 0.049 0.000 1.105 398 F CA -0.936 57.111 58.000 0.077 0.000 1.049 398 F CB 1.037 40.082 39.000 0.075 0.000 1.139 398 F HN 0.010 nan 8.300 nan 0.000 0.479 399 D N 3.063 123.578 120.400 0.192 0.000 2.419 399 D HA 0.084 4.724 4.640 0.001 0.000 0.236 399 D C 0.118 176.498 176.300 0.132 0.000 1.165 399 D CA 0.609 54.683 54.000 0.123 0.000 0.882 399 D CB 0.524 41.380 40.800 0.094 0.000 1.201 399 D HN 0.516 nan 8.370 nan 0.000 0.443 400 K N 0.000 120.450 120.400 0.083 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.324 56.287 0.062 0.000 0.838 400 K CB 0.000 32.534 32.500 0.056 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543