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 1td2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKNILAIQS HVVYGHAGNS AAEFPMRRLG ANVWPLNTVQ FSNHTQYGKW DATA SEQUENCE TGCVMPPSHL TEIVQGIAAI DKLHTCDAVL SGYLGSAEQG EHILGIVRQV DATA SEQUENCE KAANPQAKYF CDPVMGHPEK GCIVAPGVAE FHVRHGLPAS DIIAPNLVEL DATA SEQUENCE EILCEHAVNN VEEAVLAARE LIAQGPQIVL VKHLARAGYS RDRFEMLLVT DATA SEQUENCE ADEAWHISRP LVDFGMRQPV GVGDVTSGLL LVKLLQGATL QEALEHVTAA DATA SEQUENCE VYEIMVTTKA MQEYELQVVA AQDRIAKPEH YFSATKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 M N 1.191 120.790 119.600 -0.002 0.000 2.250 2 M HA 0.116 4.563 4.480 -0.055 0.000 0.337 2 M C 0.289 176.572 176.300 -0.027 0.000 1.161 2 M CA 0.577 55.868 55.300 -0.014 0.000 1.088 2 M CB 0.301 32.898 32.600 -0.004 0.000 1.639 2 M HN 0.115 nan 8.290 nan 0.000 0.447 3 K N 2.761 123.129 120.400 -0.053 0.000 2.218 3 K HA 0.279 4.566 4.320 -0.055 0.000 0.276 3 K C -0.638 175.877 176.600 -0.141 0.000 1.022 3 K CA -0.161 56.073 56.287 -0.088 0.000 0.946 3 K CB 0.497 32.943 32.500 -0.091 0.000 1.000 3 K HN 0.460 nan 8.250 nan 0.000 0.468 4 N N 2.877 121.442 118.700 -0.224 0.000 2.407 4 N HA 0.392 5.099 4.740 -0.055 0.000 0.277 4 N C -0.713 174.406 175.510 -0.651 0.000 0.995 4 N CA -0.418 52.358 53.050 -0.457 0.000 0.903 4 N CB 1.355 39.578 38.487 -0.440 0.000 1.218 4 N HN 0.363 nan 8.380 nan 0.000 0.487 5 I N 1.753 121.917 120.570 -0.676 0.000 2.436 5 I HA 0.234 4.371 4.170 -0.055 0.000 0.289 5 I C -0.428 175.360 176.117 -0.549 0.000 1.010 5 I CA -0.987 60.006 61.300 -0.511 0.000 1.098 5 I CB 2.079 39.905 38.000 -0.290 0.000 1.266 5 I HN 0.206 nan 8.210 nan 0.000 0.434 6 L N 7.256 128.239 121.223 -0.401 0.000 2.282 6 L HA 0.599 4.907 4.340 -0.055 0.000 0.287 6 L C 0.196 177.059 176.870 -0.011 0.000 1.075 6 L CA -0.026 54.754 54.840 -0.100 0.000 0.839 6 L CB 0.442 42.534 42.059 0.055 0.000 1.219 6 L HN 0.677 nan 8.230 nan 0.000 0.434 7 A N 6.871 129.697 122.820 0.009 0.000 2.269 7 A HA 0.628 4.915 4.320 -0.055 0.000 0.302 7 A C -0.255 177.369 177.584 0.065 0.000 1.266 7 A CA -0.376 51.672 52.037 0.019 0.000 0.894 7 A CB -0.202 18.788 19.000 -0.016 0.000 1.147 7 A HN 0.705 nan 8.150 nan 0.000 0.537 8 I N 3.690 124.312 120.570 0.087 0.000 2.388 8 I HA 0.352 4.489 4.170 -0.055 0.000 0.281 8 I C 0.096 176.276 176.117 0.105 0.000 1.046 8 I CA -0.119 61.239 61.300 0.096 0.000 1.187 8 I CB 0.311 38.372 38.000 0.102 0.000 1.351 8 I HN 0.911 nan 8.210 nan 0.000 0.472 9 Q N 3.234 123.088 119.800 0.091 0.000 2.782 9 Q HA 0.452 4.759 4.340 -0.055 0.000 0.308 9 Q C -0.709 175.336 176.000 0.075 0.000 0.883 9 Q CA -1.140 54.728 55.803 0.108 0.000 0.755 9 Q CB 1.099 29.902 28.738 0.109 0.000 1.454 9 Q HN 0.453 nan 8.270 nan 0.000 0.452 10 S N 0.185 115.923 115.700 0.064 0.000 2.563 10 S HA 0.072 4.509 4.470 -0.055 0.000 0.269 10 S C -0.316 174.263 174.600 -0.034 0.000 1.364 10 S CA -0.079 58.072 58.200 -0.082 0.000 1.010 10 S CB 0.212 63.218 63.200 -0.323 0.000 0.877 10 S HN 0.691 nan 8.310 nan 0.000 0.549 11 H N -0.348 118.602 119.070 -0.199 0.000 2.877 11 H HA 0.505 5.031 4.556 -0.051 0.000 0.347 11 H C -1.447 173.809 175.328 -0.120 0.000 1.042 11 H CA -0.867 55.109 56.048 -0.119 0.000 1.276 11 H CB 1.738 31.458 29.762 -0.070 0.000 1.681 11 H HN 0.720 nan 8.280 nan 0.000 0.521 12 V N 3.046 122.599 119.914 -0.603 0.000 2.513 12 V HA 0.311 4.398 4.120 -0.055 0.000 0.299 12 V C 0.854 176.573 176.094 -0.625 0.000 1.035 12 V CA -0.786 61.262 62.300 -0.421 0.000 0.889 12 V CB 1.022 32.731 31.823 -0.189 0.000 0.988 12 V HN 0.553 nan 8.190 nan 0.000 0.440 13 V N 2.512 122.225 119.914 -0.335 0.000 2.283 13 V HA -0.088 3.999 4.120 -0.055 0.000 0.243 13 V C 0.888 176.896 176.094 -0.144 0.000 1.039 13 V CA 1.659 63.848 62.300 -0.185 0.000 1.016 13 V CB -0.558 31.262 31.823 -0.004 0.000 0.650 13 V HN 0.896 nan 8.190 nan 0.000 0.449 14 Y N 0.372 120.549 120.300 -0.204 0.000 2.310 14 Y HA 0.547 5.059 4.550 -0.063 0.000 0.326 14 Y C 0.625 176.361 175.900 -0.273 0.000 1.151 14 Y CA 0.176 58.145 58.100 -0.218 0.000 1.195 14 Y CB 0.752 39.089 38.460 -0.205 0.000 1.210 14 Y HN 0.424 nan 8.280 nan 0.000 0.483 15 G N 3.751 111.929 108.800 -1.037 0.000 2.693 15 G HA2 -0.163 3.764 3.960 -0.055 0.000 0.226 15 G HA3 -0.163 3.764 3.960 -0.055 0.000 0.226 15 G C -1.486 172.929 174.900 -0.809 0.000 1.354 15 G CA -0.337 44.319 45.100 -0.739 0.000 0.873 15 G HN 0.999 nan 8.290 nan 0.000 0.562 16 H N -0.299 118.714 119.070 -0.096 0.000 2.771 16 H HA 0.755 5.274 4.556 -0.062 0.000 0.361 16 H C 0.240 175.528 175.328 -0.067 0.000 1.108 16 H CA 0.205 56.199 56.048 -0.091 0.000 1.201 16 H CB 1.588 31.287 29.762 -0.106 0.000 1.681 16 H HN 1.889 nan 8.280 nan 0.000 0.534 17 A N 1.219 124.048 122.820 0.015 0.000 2.585 17 A HA 0.544 4.831 4.320 -0.055 0.000 0.299 17 A C 0.477 178.017 177.584 -0.074 0.000 1.047 17 A CA 0.130 52.124 52.037 -0.072 0.000 0.723 17 A CB 0.851 19.779 19.000 -0.120 0.000 1.275 17 A HN 1.159 nan 8.150 nan 0.000 0.408 18 G N 1.951 110.709 108.800 -0.071 0.000 2.611 18 G HA2 -0.328 3.599 3.960 -0.055 0.000 0.301 18 G HA3 -0.328 3.599 3.960 -0.055 0.000 0.301 18 G C 0.879 175.779 174.900 -0.000 0.000 1.233 18 G CA 0.930 46.010 45.100 -0.033 0.000 0.993 18 G HN 1.279 nan 8.290 nan 0.000 0.553 19 N N 0.700 119.417 118.700 0.029 0.000 2.223 19 N HA -0.055 4.652 4.740 -0.055 0.000 0.185 19 N C 2.549 178.122 175.510 0.106 0.000 1.016 19 N CA 1.640 54.728 53.050 0.064 0.000 0.863 19 N CB -0.446 38.094 38.487 0.088 0.000 0.983 19 N HN 0.454 nan 8.380 nan 0.000 0.429 20 S N 0.040 115.805 115.700 0.109 0.000 2.447 20 S HA 0.019 4.456 4.470 -0.055 0.000 0.233 20 S C 1.827 176.548 174.600 0.202 0.000 1.006 20 S CA 0.938 59.219 58.200 0.135 0.000 0.957 20 S CB 0.067 63.244 63.200 -0.039 0.000 0.773 20 S HN 0.499 nan 8.310 nan 0.000 0.507 21 A N 0.812 123.696 122.820 0.107 0.000 1.942 21 A HA 0.614 4.901 4.320 -0.055 0.000 0.209 21 A C 2.169 179.757 177.584 0.006 0.000 1.214 21 A CA 0.784 52.853 52.037 0.054 0.000 0.686 21 A CB -0.708 18.292 19.000 0.000 0.000 0.871 21 A HN 0.439 nan 8.150 nan 0.000 0.460 22 A N -0.093 122.728 122.820 0.001 0.000 1.898 22 A HA -0.046 4.241 4.320 -0.055 0.000 0.214 22 A C 2.008 179.581 177.584 -0.019 0.000 1.183 22 A CA 1.507 53.524 52.037 -0.033 0.000 0.622 22 A CB -0.455 18.508 19.000 -0.062 0.000 0.824 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 E N -0.181 120.037 120.200 0.029 0.000 2.033 23 E HA -0.269 4.049 4.350 -0.055 0.000 0.199 23 E C 1.871 178.495 176.600 0.039 0.000 1.011 23 E CA 1.902 58.325 56.400 0.038 0.000 0.815 23 E CB -0.508 29.243 29.700 0.086 0.000 0.755 23 E HN 0.543 nan 8.360 nan 0.000 0.451 24 F N 1.609 121.546 119.950 -0.023 0.000 2.046 24 F HA -0.120 4.372 4.527 -0.058 0.000 0.297 24 F C -0.863 174.905 175.800 -0.052 0.000 1.123 24 F CA 2.009 59.990 58.000 -0.031 0.000 1.199 24 F CB -1.142 37.837 39.000 -0.035 0.000 0.972 24 F HN 0.153 nan 8.300 nan 0.000 0.474 25 P HA -0.219 nan 4.420 nan 0.000 0.216 25 P C 1.772 178.905 177.300 -0.279 0.000 1.150 25 P CA 2.144 65.084 63.100 -0.267 0.000 0.843 25 P CB -0.195 31.439 31.700 -0.111 0.000 0.787 26 M N -1.748 117.727 119.600 -0.209 0.000 2.175 26 M HA -0.135 4.313 4.480 -0.055 0.000 0.264 26 M C 2.187 178.368 176.300 -0.199 0.000 1.063 26 M CA 1.753 56.940 55.300 -0.189 0.000 1.119 26 M CB -0.416 32.093 32.600 -0.153 0.000 1.377 26 M HN -0.156 nan 8.290 nan 0.000 0.415 27 R N -0.566 119.799 120.500 -0.225 0.000 2.115 27 R HA 0.020 4.327 4.340 -0.055 0.000 0.226 27 R C 2.249 178.391 176.300 -0.264 0.000 1.100 27 R CA 0.663 56.643 56.100 -0.201 0.000 0.980 27 R CB -0.180 30.031 30.300 -0.147 0.000 0.875 27 R HN 0.273 nan 8.270 nan 0.000 0.445 28 R N 0.722 120.959 120.500 -0.438 0.000 2.193 28 R HA -0.034 4.273 4.340 -0.055 0.000 0.229 28 R C 1.665 177.841 176.300 -0.207 0.000 1.110 28 R CA 0.859 56.725 56.100 -0.389 0.000 0.988 28 R CB -0.066 29.909 30.300 -0.542 0.000 0.871 28 R HN 0.278 nan 8.270 nan 0.000 0.458 29 L N -0.256 120.852 121.223 -0.192 0.000 2.612 29 L HA 0.110 4.417 4.340 -0.055 0.000 0.230 29 L C 0.862 177.672 176.870 -0.100 0.000 1.140 29 L CA 0.541 55.304 54.840 -0.129 0.000 0.896 29 L CB 0.049 42.009 42.059 -0.165 0.000 1.065 29 L HN 0.380 nan 8.230 nan 0.000 0.447 30 G N 0.403 109.141 108.800 -0.104 0.000 2.132 30 G HA2 -0.207 3.720 3.960 -0.055 0.000 0.234 30 G HA3 -0.207 3.720 3.960 -0.055 0.000 0.234 30 G C 0.183 175.041 174.900 -0.069 0.000 0.989 30 G CA 0.126 45.183 45.100 -0.072 0.000 0.676 30 G HN 0.504 nan 8.290 nan 0.000 0.522 31 A N -0.595 122.171 122.820 -0.090 0.000 2.337 31 A HA 0.803 5.091 4.320 -0.055 0.000 0.331 31 A C 0.015 177.553 177.584 -0.078 0.000 1.137 31 A CA -0.482 51.502 52.037 -0.089 0.000 0.807 31 A CB 0.853 19.783 19.000 -0.116 0.000 1.250 31 A HN 0.394 nan 8.150 nan 0.000 0.468 32 N N -0.446 118.212 118.700 -0.069 0.000 2.518 32 N HA 0.502 5.209 4.740 -0.055 0.000 0.283 32 N C -1.146 174.305 175.510 -0.100 0.000 1.119 32 N CA -0.211 52.825 53.050 -0.023 0.000 0.983 32 N CB 1.565 40.091 38.487 0.065 0.000 1.139 32 N HN 0.339 nan 8.380 nan 0.000 0.465 33 V N 2.357 122.269 119.914 -0.004 0.000 2.483 33 V HA 0.294 4.382 4.120 -0.055 0.000 0.297 33 V C -1.011 175.196 176.094 0.188 0.000 1.027 33 V CA -0.802 61.483 62.300 -0.025 0.000 0.855 33 V CB 0.995 32.810 31.823 -0.014 0.000 0.995 33 V HN 0.689 nan 8.190 nan 0.000 0.424 34 W N 6.122 127.408 121.300 -0.024 0.000 2.316 34 W HA 0.453 5.080 4.660 -0.055 0.000 0.339 34 W C -2.583 173.925 176.519 -0.018 0.000 1.002 34 W CA -3.517 53.815 57.345 -0.022 0.000 1.465 34 W CB 0.192 29.638 29.460 -0.023 0.000 1.300 34 W HN 0.336 nan 8.180 nan 0.000 0.378 35 P HA 0.056 nan 4.420 nan 0.000 0.280 35 P C -0.263 177.084 177.300 0.078 0.000 1.386 35 P CA -0.343 62.815 63.100 0.096 0.000 0.899 35 P CB 0.771 32.501 31.700 0.050 0.000 1.098 36 L N 4.650 125.929 121.223 0.092 0.000 2.315 36 L HA 0.297 4.604 4.340 -0.055 0.000 0.278 36 L C -0.258 176.654 176.870 0.070 0.000 1.088 36 L CA -0.423 54.464 54.840 0.079 0.000 0.899 36 L CB -1.063 41.046 42.059 0.084 0.000 1.277 36 L HN 0.170 nan 8.230 nan 0.000 0.431 37 N N 2.135 120.866 118.700 0.052 0.000 2.468 37 N HA 0.057 4.764 4.740 -0.055 0.000 0.265 37 N C 1.066 176.603 175.510 0.046 0.000 1.199 37 N CA 0.631 53.705 53.050 0.040 0.000 0.928 37 N CB 0.800 39.286 38.487 -0.001 0.000 1.059 37 N HN 0.707 nan 8.380 nan 0.000 0.467 38 T N -1.411 113.160 114.554 0.030 0.000 3.043 38 T HA 0.055 4.372 4.350 -0.055 0.000 0.263 38 T C 0.708 175.385 174.700 -0.040 0.000 1.094 38 T CA 0.323 62.435 62.100 0.020 0.000 1.127 38 T CB -0.166 68.732 68.868 0.049 0.000 0.905 38 T HN 0.365 nan 8.240 nan 0.000 0.490 39 V N -2.343 117.490 119.914 -0.135 0.000 3.242 39 V HA 0.654 4.741 4.120 -0.055 0.000 0.298 39 V C -2.015 173.936 176.094 -0.238 0.000 1.352 39 V CA -1.346 60.781 62.300 -0.288 0.000 1.052 39 V CB 2.126 33.395 31.823 -0.924 0.000 1.101 39 V HN 0.222 nan 8.190 nan 0.000 0.446 40 Q N 1.426 121.163 119.800 -0.106 0.000 2.397 40 Q HA 0.590 4.897 4.340 -0.055 0.000 0.260 40 Q C -1.963 174.210 176.000 0.287 0.000 1.002 40 Q CA -0.404 55.450 55.803 0.086 0.000 0.716 40 Q CB 1.341 30.174 28.738 0.159 0.000 1.258 40 Q HN 0.787 nan 8.270 nan 0.000 0.477 41 F N 0.703 120.689 119.950 0.061 0.000 2.470 41 F HA 0.236 4.721 4.527 -0.070 0.000 0.329 41 F C 1.747 177.561 175.800 0.024 0.000 1.072 41 F CA -0.808 57.247 58.000 0.092 0.000 0.989 41 F CB 1.875 40.903 39.000 0.047 0.000 1.193 41 F HN 0.691 nan 8.300 nan 0.000 0.481 42 S N 0.692 116.545 115.700 0.256 0.000 2.399 42 S HA -0.098 4.339 4.470 -0.055 0.000 0.231 42 S C 0.233 174.856 174.600 0.038 0.000 1.022 42 S CA 0.838 59.096 58.200 0.097 0.000 0.983 42 S CB -0.490 62.733 63.200 0.038 0.000 0.803 42 S HN 0.803 nan 8.310 nan 0.000 0.480 43 N N 0.153 118.884 118.700 0.051 0.000 3.179 43 N HA 0.100 4.807 4.740 -0.055 0.000 0.250 43 N C -1.047 174.468 175.510 0.009 0.000 1.507 43 N CA -0.739 52.276 53.050 -0.058 0.000 0.883 43 N CB 0.437 38.691 38.487 -0.388 0.000 1.435 43 N HN 0.502 nan 8.380 nan 0.000 0.532 44 H N -1.843 117.290 119.070 0.104 0.000 2.546 44 H HA 0.181 4.756 4.556 0.032 0.000 0.365 44 H C 0.795 176.068 175.328 -0.092 0.000 1.220 44 H CA 0.418 56.441 56.048 -0.042 0.000 1.386 44 H CB 0.778 30.505 29.762 -0.059 0.000 1.510 44 H HN 0.763 nan 8.280 nan 0.000 0.591 45 T N -1.814 112.607 114.554 -0.221 0.000 3.007 45 T HA -0.190 4.128 4.350 -0.055 0.000 0.270 45 T C 1.633 176.402 174.700 0.115 0.000 1.107 45 T CA 1.180 62.986 62.100 -0.489 0.000 1.118 45 T CB -0.267 68.132 68.868 -0.781 0.000 0.889 45 T HN 0.697 nan 8.240 nan 0.000 0.506 46 Q N -0.634 119.386 119.800 0.367 0.000 2.437 46 Q HA -0.048 4.260 4.340 -0.055 0.000 0.210 46 Q C 1.117 177.274 176.000 0.261 0.000 0.972 46 Q CA 0.799 56.767 55.803 0.276 0.000 0.903 46 Q CB -0.270 28.583 28.738 0.191 0.000 0.967 46 Q HN 0.762 nan 8.270 nan 0.000 0.486 47 Y N -1.173 119.296 120.300 0.282 0.000 2.509 47 Y HA 0.014 4.544 4.550 -0.033 0.000 0.293 47 Y C 1.763 177.769 175.900 0.176 0.000 1.133 47 Y CA 1.031 59.238 58.100 0.178 0.000 1.283 47 Y CB 0.304 38.815 38.460 0.085 0.000 1.001 47 Y HN 0.306 nan 8.280 nan 0.000 0.555 48 G N 0.393 109.433 108.800 0.400 0.000 2.176 48 G HA2 -0.277 3.651 3.960 -0.055 0.000 0.253 48 G HA3 -0.277 3.651 3.960 -0.055 0.000 0.253 48 G C -0.006 175.091 174.900 0.328 0.000 0.979 48 G CA 0.341 45.641 45.100 0.333 0.000 0.641 48 G HN 0.490 nan 8.290 nan 0.000 0.530 49 K N -1.960 118.719 120.400 0.465 0.000 2.610 49 K HA 0.624 4.912 4.320 -0.055 0.000 0.278 49 K C -0.933 175.896 176.600 0.381 0.000 0.964 49 K CA -0.832 55.574 56.287 0.199 0.000 0.859 49 K CB 1.045 33.562 32.500 0.029 0.000 1.434 49 K HN 1.293 nan 8.250 nan 0.000 0.410 50 W N -0.534 120.691 121.300 -0.124 0.000 3.338 50 W HA 0.432 5.083 4.660 -0.014 0.000 0.299 50 W C -1.511 174.879 176.519 -0.214 0.000 1.226 50 W CA -0.380 56.858 57.345 -0.178 0.000 1.183 50 W CB 0.018 29.359 29.460 -0.198 0.000 1.360 50 W HN 0.878 nan 8.180 nan 0.000 0.569 51 T N 0.326 114.854 114.554 -0.044 0.000 2.889 51 T HA 0.951 5.268 4.350 -0.055 0.000 0.278 51 T C 0.512 175.242 174.700 0.051 0.000 0.995 51 T CA -0.087 61.953 62.100 -0.100 0.000 0.966 51 T CB 1.104 69.938 68.868 -0.056 0.000 1.237 51 T HN 2.507 nan 8.240 nan 0.000 0.591 52 G N -0.928 107.920 108.800 0.079 0.000 2.362 52 G HA2 0.317 4.244 3.960 -0.055 0.000 0.517 52 G HA3 0.317 4.244 3.960 -0.055 0.000 0.517 52 G C -0.384 174.678 174.900 0.270 0.000 1.256 52 G CA -0.298 44.953 45.100 0.252 0.000 1.027 52 G HN 2.172 nan 8.290 nan 0.000 0.491 53 C N -2.025 117.522 119.300 0.413 0.000 3.241 53 C HA 0.872 5.300 4.460 -0.055 0.000 0.312 53 C C -0.114 175.098 174.990 0.370 0.000 1.350 53 C CA -0.723 58.493 59.018 0.329 0.000 1.415 53 C CB 1.228 29.058 27.740 0.150 0.000 1.770 53 C HN 1.390 nan 8.230 nan 0.000 0.466 54 V N 3.198 123.272 119.914 0.267 0.000 2.407 54 V HA 0.384 4.471 4.120 -0.055 0.000 0.278 54 V C 0.358 176.483 176.094 0.053 0.000 1.037 54 V CA -0.198 62.204 62.300 0.170 0.000 0.900 54 V CB 1.441 33.373 31.823 0.181 0.000 0.983 54 V HN 0.870 nan 8.190 nan 0.000 0.459 55 M N 7.788 127.387 119.600 -0.001 0.000 2.239 55 M HA 0.232 4.679 4.480 -0.055 0.000 0.348 55 M C -2.137 174.148 176.300 -0.026 0.000 1.239 55 M CA -2.360 52.904 55.300 -0.061 0.000 1.114 55 M CB 0.123 32.692 32.600 -0.052 0.000 1.641 55 M HN 0.338 nan 8.290 nan 0.000 0.453 56 P HA 0.143 nan 4.420 nan 0.000 0.271 56 P C -2.274 174.981 177.300 -0.074 0.000 1.216 56 P CA -1.067 62.010 63.100 -0.038 0.000 0.776 56 P CB -0.002 31.684 31.700 -0.023 0.000 0.881 57 P HA -0.232 nan 4.420 nan 0.000 0.216 57 P C 1.878 178.839 177.300 -0.564 0.000 1.157 57 P CA 2.294 65.122 63.100 -0.454 0.000 0.880 57 P CB -0.388 30.919 31.700 -0.654 0.000 0.791 58 S N -1.823 113.634 115.700 -0.406 0.000 2.419 58 S HA -0.255 4.182 4.470 -0.055 0.000 0.233 58 S C 1.982 176.570 174.600 -0.020 0.000 1.016 58 S CA 1.467 59.588 58.200 -0.133 0.000 0.974 58 S CB -1.566 61.633 63.200 -0.002 0.000 0.786 58 S HN 0.261 nan 8.310 nan 0.000 0.492 59 H N 2.240 121.256 119.070 -0.089 0.000 2.321 59 H HA 0.058 4.581 4.556 -0.055 0.000 0.300 59 H C 1.813 177.121 175.328 -0.032 0.000 1.087 59 H CA 1.982 58.002 56.048 -0.046 0.000 1.319 59 H CB -0.522 29.214 29.762 -0.043 0.000 1.379 59 H HN 0.384 nan 8.280 nan 0.000 0.501 60 L N -0.560 120.616 121.223 -0.078 0.000 2.042 60 L HA -0.177 4.130 4.340 -0.055 0.000 0.210 60 L C 2.486 179.308 176.870 -0.081 0.000 1.076 60 L CA 1.739 56.522 54.840 -0.095 0.000 0.749 60 L CB -0.834 41.217 42.059 -0.013 0.000 0.893 60 L HN 0.360 nan 8.230 nan 0.000 0.432 61 T N -0.629 113.918 114.554 -0.012 0.000 2.777 61 T HA -0.171 4.146 4.350 -0.055 0.000 0.266 61 T C 1.776 176.460 174.700 -0.027 0.000 1.040 61 T CA 1.367 63.490 62.100 0.039 0.000 1.141 61 T CB -0.153 68.812 68.868 0.162 0.000 0.868 61 T HN 0.380 nan 8.240 nan 0.000 0.444 62 E N 0.434 120.594 120.200 -0.067 0.000 2.153 62 E HA -0.076 4.242 4.350 -0.055 0.000 0.194 62 E C 2.123 178.643 176.600 -0.134 0.000 0.988 62 E CA 0.653 57.001 56.400 -0.087 0.000 0.811 62 E CB -0.106 29.544 29.700 -0.083 0.000 0.746 62 E HN 0.322 nan 8.360 nan 0.000 0.466 63 I N 0.576 121.011 120.570 -0.225 0.000 2.179 63 I HA -0.210 3.927 4.170 -0.055 0.000 0.242 63 I C 2.287 178.341 176.117 -0.106 0.000 1.088 63 I CA 1.139 62.316 61.300 -0.205 0.000 1.357 63 I CB -0.762 37.083 38.000 -0.259 0.000 1.051 63 I HN 0.038 nan 8.210 nan 0.000 0.409 64 V N 0.465 120.340 119.914 -0.066 0.000 2.515 64 V HA -0.234 3.853 4.120 -0.055 0.000 0.250 64 V C 2.429 178.509 176.094 -0.023 0.000 1.058 64 V CA 1.255 63.543 62.300 -0.020 0.000 1.064 64 V CB -0.803 31.029 31.823 0.016 0.000 0.675 64 V HN 0.453 nan 8.190 nan 0.000 0.461 65 Q N 0.441 120.223 119.800 -0.030 0.000 2.124 65 Q HA -0.110 4.197 4.340 -0.055 0.000 0.202 65 Q C 2.421 178.400 176.000 -0.034 0.000 0.977 65 Q CA 1.637 57.426 55.803 -0.022 0.000 0.850 65 Q CB -0.516 28.209 28.738 -0.020 0.000 0.901 65 Q HN 0.711 nan 8.270 nan 0.000 0.429 66 G N 0.966 109.734 108.800 -0.053 0.000 2.402 66 G HA2 -0.212 3.716 3.960 -0.055 0.000 0.216 66 G HA3 -0.212 3.716 3.960 -0.055 0.000 0.216 66 G C 1.399 176.253 174.900 -0.077 0.000 1.162 66 G CA 0.574 45.636 45.100 -0.063 0.000 0.777 66 G HN 0.236 nan 8.290 nan 0.000 0.539 67 I N 1.334 121.847 120.570 -0.094 0.000 2.315 67 I HA -0.130 4.007 4.170 -0.055 0.000 0.248 67 I C 3.243 179.314 176.117 -0.077 0.000 1.117 67 I CA 0.852 62.070 61.300 -0.136 0.000 1.404 67 I CB -0.180 37.712 38.000 -0.180 0.000 1.071 67 I HN 0.236 nan 8.210 nan 0.000 0.419 68 A N 0.944 123.747 122.820 -0.028 0.000 1.898 68 A HA -0.124 4.163 4.320 -0.055 0.000 0.216 68 A C 2.582 180.166 177.584 0.000 0.000 1.181 68 A CA 1.635 53.677 52.037 0.009 0.000 0.620 68 A CB -0.820 18.191 19.000 0.018 0.000 0.819 68 A HN 0.407 nan 8.150 nan 0.000 0.442 69 A N 0.539 123.349 122.820 -0.018 0.000 2.032 69 A HA -0.128 4.159 4.320 -0.055 0.000 0.221 69 A C 1.829 179.401 177.584 -0.020 0.000 1.165 69 A CA 1.579 53.605 52.037 -0.018 0.000 0.645 69 A CB -0.859 18.125 19.000 -0.027 0.000 0.807 69 A HN 1.033 nan 8.150 nan 0.000 0.453 70 I N -4.798 115.752 120.570 -0.033 0.000 3.891 70 I HA 0.182 4.319 4.170 -0.055 0.000 0.331 70 I C -0.809 175.304 176.117 -0.005 0.000 1.406 70 I CA 0.066 61.346 61.300 -0.032 0.000 1.139 70 I CB -0.235 37.726 38.000 -0.065 0.000 1.056 70 I HN 0.094 nan 8.210 nan 0.000 0.399 71 D N 2.009 122.424 120.400 0.026 0.000 2.723 71 D HA -0.143 4.464 4.640 -0.055 0.000 0.236 71 D C 0.582 176.983 176.300 0.169 0.000 1.138 71 D CA 0.447 54.508 54.000 0.100 0.000 0.676 71 D CB -0.693 40.157 40.800 0.084 0.000 1.069 71 D HN 0.518 nan 8.370 nan 0.000 0.430 72 K N -0.262 120.169 120.400 0.052 0.000 2.450 72 K HA 0.229 4.516 4.320 -0.055 0.000 0.206 72 K C 2.071 178.639 176.600 -0.053 0.000 1.148 72 K CA -0.457 55.786 56.287 -0.072 0.000 1.014 72 K CB 0.345 32.729 32.500 -0.193 0.000 0.966 72 K HN 0.248 nan 8.250 nan 0.000 0.566 73 L N 2.277 123.541 121.223 0.068 0.000 2.127 73 L HA -0.209 4.099 4.340 -0.055 0.000 0.211 73 L C 2.450 179.413 176.870 0.155 0.000 1.089 73 L CA 1.698 56.633 54.840 0.159 0.000 0.757 73 L CB -0.425 41.714 42.059 0.134 0.000 0.899 73 L HN 0.404 nan 8.230 nan 0.000 0.434 74 H N -1.745 117.399 119.070 0.122 0.000 2.545 74 H HA -0.081 4.443 4.556 -0.054 0.000 0.282 74 H C 1.779 177.178 175.328 0.118 0.000 1.020 74 H CA 1.454 57.561 56.048 0.098 0.000 1.243 74 H CB -0.647 29.153 29.762 0.063 0.000 1.377 74 H HN 0.385 nan 8.280 nan 0.000 0.581 75 T N -1.696 112.623 114.554 -0.393 0.000 3.113 75 T HA 0.013 4.330 4.350 -0.055 0.000 0.256 75 T C 1.078 175.781 174.700 0.005 0.000 1.131 75 T CA 0.117 62.120 62.100 -0.162 0.000 1.074 75 T CB -1.224 67.586 68.868 -0.097 0.000 0.944 75 T HN 0.388 nan 8.240 nan 0.000 0.516 76 C N 2.632 121.959 119.300 0.045 0.000 2.629 76 C HA 0.241 4.668 4.460 -0.055 0.000 0.410 76 C C 1.316 176.215 174.990 -0.152 0.000 1.339 76 C CA -0.457 58.421 59.018 -0.233 0.000 1.810 76 C CB -0.691 26.966 27.740 -0.138 0.000 2.549 76 C HN 0.485 nan 8.230 nan 0.000 0.589 77 D N 3.021 123.296 120.400 -0.209 0.000 2.327 77 D HA 0.227 4.835 4.640 -0.055 0.000 0.205 77 D C 0.513 176.766 176.300 -0.077 0.000 0.989 77 D CA 0.907 54.842 54.000 -0.109 0.000 0.873 77 D CB 0.539 41.276 40.800 -0.104 0.000 0.955 77 D HN 0.780 nan 8.370 nan 0.000 0.515 78 A N 0.229 122.976 122.820 -0.122 0.000 2.604 78 A HA 0.510 4.797 4.320 -0.055 0.000 0.295 78 A C -1.401 176.164 177.584 -0.032 0.000 1.067 78 A CA -0.543 51.475 52.037 -0.032 0.000 0.683 78 A CB 1.712 20.712 19.000 0.001 0.000 1.281 78 A HN -0.106 nan 8.150 nan 0.000 0.407 79 V N 1.925 121.900 119.914 0.102 0.000 2.384 79 V HA 0.577 4.664 4.120 -0.055 0.000 0.287 79 V C -0.368 175.899 176.094 0.289 0.000 1.020 79 V CA -0.337 62.051 62.300 0.148 0.000 0.850 79 V CB 1.190 33.102 31.823 0.149 0.000 0.987 79 V HN 0.827 nan 8.190 nan 0.000 0.436 80 L N 5.599 126.927 121.223 0.175 0.000 2.329 80 L HA 0.877 5.185 4.340 -0.055 0.000 0.279 80 L C 0.065 177.068 176.870 0.222 0.000 1.014 80 L CA 0.139 55.088 54.840 0.182 0.000 0.814 80 L CB 2.081 44.090 42.059 -0.083 0.000 1.257 80 L HN 0.775 nan 8.230 nan 0.000 0.424 81 S N 2.595 118.485 115.700 0.316 0.000 2.568 81 S HA 0.968 5.405 4.470 -0.055 0.000 0.293 81 S C -0.317 174.430 174.600 0.245 0.000 1.089 81 S CA -0.029 58.346 58.200 0.293 0.000 0.945 81 S CB 1.941 65.395 63.200 0.423 0.000 1.077 81 S HN 0.935 nan 8.310 nan 0.000 0.485 82 G N 0.363 109.290 108.800 0.211 0.000 3.420 82 G HA2 0.341 4.268 3.960 -0.055 0.000 0.183 82 G HA3 0.341 4.268 3.960 -0.055 0.000 0.183 82 G C -1.188 173.855 174.900 0.238 0.000 1.315 82 G CA -0.705 44.513 45.100 0.196 0.000 0.958 82 G HN 0.775 nan 8.290 nan 0.000 0.745 83 Y N 1.836 122.186 120.300 0.083 0.000 2.632 83 Y HA 0.481 4.989 4.550 -0.069 0.000 0.329 83 Y C 0.031 175.965 175.900 0.057 0.000 1.174 83 Y CA 0.116 58.259 58.100 0.073 0.000 1.469 83 Y CB 0.136 38.608 38.460 0.019 0.000 1.242 83 Y HN 0.140 nan 8.280 nan 0.000 0.540 84 L N 5.831 126.932 121.223 -0.203 0.000 2.334 84 L HA 0.407 4.714 4.340 -0.055 0.000 0.276 84 L C 1.207 177.910 176.870 -0.279 0.000 1.014 84 L CA -0.405 54.347 54.840 -0.147 0.000 0.815 84 L CB 1.816 43.782 42.059 -0.154 0.000 1.268 84 L HN 0.868 nan 8.230 nan 0.000 0.428 85 G N 0.594 109.364 108.800 -0.050 0.000 2.712 85 G HA2 0.090 4.017 3.960 -0.055 0.000 0.212 85 G HA3 0.090 4.017 3.960 -0.055 0.000 0.212 85 G C 0.391 175.305 174.900 0.024 0.000 1.142 85 G CA 0.736 45.876 45.100 0.066 0.000 0.789 85 G HN 0.621 nan 8.290 nan 0.000 0.535 86 S N -2.905 112.760 115.700 -0.058 0.000 2.595 86 S HA 0.585 5.022 4.470 -0.055 0.000 0.270 86 S C 0.701 175.228 174.600 -0.121 0.000 1.145 86 S CA 0.351 58.519 58.200 -0.053 0.000 0.825 86 S CB 1.048 64.237 63.200 -0.019 0.000 1.107 86 S HN 0.611 nan 8.310 nan 0.000 0.461 87 A N 1.236 123.999 122.820 -0.094 0.000 1.969 87 A HA 0.000 4.288 4.320 -0.055 0.000 0.218 87 A C 1.939 179.418 177.584 -0.175 0.000 1.169 87 A CA 1.537 53.496 52.037 -0.129 0.000 0.635 87 A CB -0.874 18.117 19.000 -0.014 0.000 0.810 87 A HN 0.911 nan 8.150 nan 0.000 0.445 88 E N 0.583 120.728 120.200 -0.092 0.000 2.265 88 E HA -0.237 4.080 4.350 -0.055 0.000 0.196 88 E C 1.697 178.253 176.600 -0.073 0.000 0.996 88 E CA 1.163 57.535 56.400 -0.046 0.000 0.832 88 E CB -0.660 29.036 29.700 -0.006 0.000 0.756 88 E HN 0.802 nan 8.360 nan 0.000 0.491 89 Q N 0.619 120.318 119.800 -0.169 0.000 2.079 89 Q HA -0.053 4.255 4.340 -0.055 0.000 0.200 89 Q C 2.355 178.197 176.000 -0.264 0.000 0.974 89 Q CA 1.306 57.001 55.803 -0.180 0.000 0.840 89 Q CB -0.401 28.241 28.738 -0.159 0.000 0.898 89 Q HN 0.466 nan 8.270 nan 0.000 0.430 90 G N 1.768 110.200 108.800 -0.614 0.000 2.529 90 G HA2 -0.313 3.614 3.960 -0.055 0.000 0.219 90 G HA3 -0.313 3.614 3.960 -0.055 0.000 0.219 90 G C 1.236 175.793 174.900 -0.572 0.000 1.177 90 G CA 1.034 45.328 45.100 -1.344 0.000 0.773 90 G HN 0.271 nan 8.290 nan 0.000 0.573 91 E N 0.611 120.663 120.200 -0.246 0.000 2.058 91 E HA -0.150 4.168 4.350 -0.055 0.000 0.194 91 E C 2.109 178.698 176.600 -0.019 0.000 0.997 91 E CA 1.191 57.585 56.400 -0.009 0.000 0.801 91 E CB -0.704 28.984 29.700 -0.020 0.000 0.746 91 E HN 0.657 nan 8.360 nan 0.000 0.450 92 H N 0.222 119.231 119.070 -0.101 0.000 2.428 92 H HA 0.059 4.582 4.556 -0.055 0.000 0.296 92 H C 2.381 177.667 175.328 -0.070 0.000 1.062 92 H CA 0.710 56.715 56.048 -0.070 0.000 1.350 92 H CB 0.097 29.823 29.762 -0.061 0.000 1.403 92 H HN 0.121 nan 8.280 nan 0.000 0.533 93 I N 0.981 121.571 120.570 0.035 0.000 2.286 93 I HA -0.269 3.868 4.170 -0.055 0.000 0.248 93 I C 2.270 178.345 176.117 -0.071 0.000 1.115 93 I CA 0.928 62.219 61.300 -0.014 0.000 1.392 93 I CB -0.158 37.836 38.000 -0.010 0.000 1.065 93 I HN 0.190 nan 8.210 nan 0.000 0.418 94 L N 0.200 121.411 121.223 -0.020 0.000 2.141 94 L HA -0.088 4.219 4.340 -0.055 0.000 0.209 94 L C 2.655 179.481 176.870 -0.074 0.000 1.094 94 L CA 1.308 56.114 54.840 -0.057 0.000 0.763 94 L CB -1.060 41.035 42.059 0.060 0.000 0.908 94 L HN 0.303 nan 8.230 nan 0.000 0.437 95 G N 0.306 109.070 108.800 -0.060 0.000 2.422 95 G HA2 -0.189 3.739 3.960 -0.055 0.000 0.218 95 G HA3 -0.189 3.739 3.960 -0.055 0.000 0.218 95 G C 1.608 176.480 174.900 -0.046 0.000 1.140 95 G CA 0.425 45.487 45.100 -0.063 0.000 0.775 95 G HN 0.247 nan 8.290 nan 0.000 0.545 96 I N 0.360 120.905 120.570 -0.041 0.000 2.179 96 I HA -0.156 3.981 4.170 -0.055 0.000 0.242 96 I C 2.760 178.850 176.117 -0.046 0.000 1.088 96 I CA 0.541 61.825 61.300 -0.026 0.000 1.357 96 I CB -0.178 37.813 38.000 -0.015 0.000 1.051 96 I HN 0.021 nan 8.210 nan 0.000 0.409 97 V N 0.758 120.601 119.914 -0.118 0.000 2.407 97 V HA -0.276 3.811 4.120 -0.055 0.000 0.248 97 V C 2.537 178.596 176.094 -0.058 0.000 1.055 97 V CA 1.780 63.996 62.300 -0.140 0.000 1.049 97 V CB -0.803 30.811 31.823 -0.349 0.000 0.662 97 V HN 0.371 nan 8.190 nan 0.000 0.455 98 R N -0.451 120.018 120.500 -0.051 0.000 2.081 98 R HA -0.210 4.097 4.340 -0.055 0.000 0.235 98 R C 2.423 178.721 176.300 -0.004 0.000 1.131 98 R CA 1.818 57.906 56.100 -0.020 0.000 0.960 98 R CB -0.284 30.002 30.300 -0.024 0.000 0.856 98 R HN 0.602 nan 8.270 nan 0.000 0.436 99 Q N 0.548 120.346 119.800 -0.003 0.000 2.083 99 Q HA -0.097 4.210 4.340 -0.055 0.000 0.198 99 Q C 2.057 178.077 176.000 0.032 0.000 0.969 99 Q CA 1.166 56.977 55.803 0.014 0.000 0.838 99 Q CB 0.213 28.959 28.738 0.013 0.000 0.900 99 Q HN 0.125 nan 8.270 nan 0.000 0.436 100 V N 1.399 121.333 119.914 0.034 0.000 2.392 100 V HA -0.271 3.816 4.120 -0.055 0.000 0.249 100 V C 2.085 178.210 176.094 0.052 0.000 1.059 100 V CA 2.014 64.347 62.300 0.055 0.000 1.051 100 V CB -0.394 31.459 31.823 0.050 0.000 0.658 100 V HN 0.325 nan 8.190 nan 0.000 0.455 101 K N -0.200 120.222 120.400 0.037 0.000 2.288 101 K HA 0.025 4.313 4.320 -0.055 0.000 0.201 101 K C 2.213 178.837 176.600 0.040 0.000 1.048 101 K CA 1.064 57.375 56.287 0.040 0.000 0.956 101 K CB -0.235 32.286 32.500 0.035 0.000 0.746 101 K HN 0.484 nan 8.250 nan 0.000 0.461 102 A N 1.254 124.095 122.820 0.035 0.000 1.969 102 A HA -0.042 4.246 4.320 -0.055 0.000 0.218 102 A C 2.246 179.856 177.584 0.045 0.000 1.169 102 A CA 1.667 53.724 52.037 0.033 0.000 0.635 102 A CB -0.341 18.673 19.000 0.024 0.000 0.810 102 A HN 0.297 nan 8.150 nan 0.000 0.445 103 A N -1.111 121.747 122.820 0.063 0.000 2.021 103 A HA 0.124 4.411 4.320 -0.055 0.000 0.216 103 A C 0.922 178.574 177.584 0.113 0.000 1.163 103 A CA 0.938 53.032 52.037 0.096 0.000 0.676 103 A CB -0.214 18.863 19.000 0.128 0.000 0.818 103 A HN 0.610 nan 8.150 nan 0.000 0.453 104 N N -0.583 118.170 118.700 0.089 0.000 2.664 104 N HA 0.159 4.867 4.740 -0.055 0.000 0.268 104 N C -2.651 172.893 175.510 0.056 0.000 1.222 104 N CA -1.213 51.885 53.050 0.080 0.000 0.805 104 N CB 1.500 40.038 38.487 0.086 0.000 1.399 104 N HN -0.118 nan 8.380 nan 0.000 0.547 105 P HA -0.131 nan 4.420 nan 0.000 0.231 105 P C 0.390 177.712 177.300 0.038 0.000 1.158 105 P CA 1.038 64.161 63.100 0.039 0.000 0.763 105 P CB 0.368 32.088 31.700 0.033 0.000 0.805 106 Q N -0.934 118.889 119.800 0.038 0.000 2.356 106 Q HA 0.239 4.546 4.340 -0.055 0.000 0.205 106 Q C 0.858 176.878 176.000 0.034 0.000 0.901 106 Q CA -0.314 55.509 55.803 0.033 0.000 0.938 106 Q CB 0.318 29.073 28.738 0.030 0.000 1.081 106 Q HN 0.162 nan 8.270 nan 0.000 0.517 107 A N 1.807 124.649 122.820 0.038 0.000 2.520 107 A HA 0.121 4.408 4.320 -0.055 0.000 0.235 107 A C 0.055 177.675 177.584 0.060 0.000 1.065 107 A CA 0.315 52.374 52.037 0.037 0.000 0.764 107 A CB 0.350 19.373 19.000 0.037 0.000 1.002 107 A HN -0.073 nan 8.150 nan 0.000 0.502 108 K N 0.589 121.033 120.400 0.073 0.000 2.203 108 K HA 0.357 4.644 4.320 -0.055 0.000 0.251 108 K C -1.445 175.273 176.600 0.197 0.000 0.944 108 K CA -0.481 55.870 56.287 0.107 0.000 0.829 108 K CB 1.765 34.312 32.500 0.079 0.000 1.125 108 K HN 0.644 nan 8.250 nan 0.000 0.430 109 Y N 2.275 122.608 120.300 0.055 0.000 2.342 109 Y HA 0.354 4.872 4.550 -0.055 0.000 0.338 109 Y C -1.394 174.574 175.900 0.113 0.000 0.965 109 Y CA -1.831 56.321 58.100 0.087 0.000 1.159 109 Y CB 0.422 38.927 38.460 0.075 0.000 1.157 109 Y HN 0.527 nan 8.280 nan 0.000 0.486 110 F N 7.414 127.283 119.950 -0.135 0.000 2.332 110 F HA 0.430 4.921 4.527 -0.059 0.000 0.368 110 F C -0.676 174.873 175.800 -0.418 0.000 1.110 110 F CA -0.795 57.050 58.000 -0.259 0.000 1.087 110 F CB 0.328 39.274 39.000 -0.090 0.000 1.235 110 F HN 0.657 nan 8.300 nan 0.000 0.470 111 C N 7.013 126.044 119.300 -0.447 0.000 2.239 111 C HA 0.355 4.782 4.460 -0.055 0.000 0.325 111 C C -0.446 174.544 174.990 -0.000 0.000 1.231 111 C CA -0.586 58.285 59.018 -0.244 0.000 1.652 111 C CB -0.437 27.058 27.740 -0.408 0.000 2.284 111 C HN 0.790 nan 8.230 nan 0.000 0.499 112 D N 7.751 128.262 120.400 0.184 0.000 2.443 112 D HA 0.312 4.919 4.640 -0.055 0.000 0.221 112 D C -2.012 174.258 176.300 -0.050 0.000 1.097 112 D CA -2.059 52.025 54.000 0.140 0.000 0.865 112 D CB 1.435 42.358 40.800 0.204 0.000 1.034 112 D HN 0.472 nan 8.370 nan 0.000 0.511 113 P HA 0.008 nan 4.420 nan 0.000 0.235 113 P C -0.120 176.932 177.300 -0.413 0.000 1.765 113 P CA -0.318 62.274 63.100 -0.847 0.000 1.034 113 P CB -0.134 31.201 31.700 -0.610 0.000 1.984 114 V N 3.933 123.767 119.914 -0.134 0.000 2.416 114 V HA -0.013 4.074 4.120 -0.055 0.000 0.267 114 V C 1.112 177.252 176.094 0.077 0.000 1.007 114 V CA 0.841 63.181 62.300 0.068 0.000 1.102 114 V CB -0.915 31.011 31.823 0.171 0.000 1.035 114 V HN 0.380 nan 8.190 nan 0.000 0.473 115 M N 3.300 122.917 119.600 0.028 0.000 2.573 115 M HA 0.554 5.001 4.480 -0.055 0.000 0.309 115 M C 0.836 176.923 176.300 -0.354 0.000 1.202 115 M CA -0.313 54.930 55.300 -0.095 0.000 0.975 115 M CB 1.501 34.046 32.600 -0.092 0.000 1.600 115 M HN 0.621 nan 8.290 nan 0.000 0.479 116 G N 0.397 109.018 108.800 -0.299 0.000 2.380 116 G HA2 0.288 4.215 3.960 -0.055 0.000 0.262 116 G HA3 0.288 4.215 3.960 -0.055 0.000 0.262 116 G C -0.675 173.946 174.900 -0.465 0.000 1.243 116 G CA -0.322 44.623 45.100 -0.257 0.000 0.865 116 G HN 0.742 nan 8.290 nan 0.000 0.513 117 H N 4.400 123.516 119.070 0.077 0.000 2.348 117 H HA 0.166 4.664 4.556 -0.097 0.000 0.232 117 H C -1.731 173.637 175.328 0.067 0.000 1.419 117 H CA -1.487 54.599 56.048 0.064 0.000 1.416 117 H CB 1.738 31.535 29.762 0.057 0.000 1.510 117 H HN 0.436 nan 8.280 nan 0.000 0.507 118 P HA -0.226 nan 4.420 nan 0.000 0.217 118 P C 1.084 178.450 177.300 0.111 0.000 1.151 118 P CA 1.354 64.521 63.100 0.112 0.000 0.849 118 P CB 0.653 32.407 31.700 0.091 0.000 0.787 119 E N -0.077 120.189 120.200 0.111 0.000 2.072 119 E HA -0.118 4.200 4.350 -0.055 0.000 0.190 119 E C 1.896 178.550 176.600 0.090 0.000 0.982 119 E CA 0.819 57.274 56.400 0.091 0.000 0.803 119 E CB -0.171 29.578 29.700 0.082 0.000 0.755 119 E HN 0.245 nan 8.360 nan 0.000 0.453 120 K N -0.492 119.973 120.400 0.107 0.000 2.439 120 K HA 0.006 4.294 4.320 -0.055 0.000 0.197 120 K C 1.339 177.985 176.600 0.077 0.000 1.041 120 K CA 0.870 57.207 56.287 0.084 0.000 0.970 120 K CB 0.483 33.030 32.500 0.079 0.000 0.773 120 K HN 0.327 nan 8.250 nan 0.000 0.479 121 G N 0.855 109.713 108.800 0.097 0.000 2.179 121 G HA2 -0.244 3.683 3.960 -0.055 0.000 0.220 121 G HA3 -0.244 3.683 3.960 -0.055 0.000 0.220 121 G C 0.092 175.043 174.900 0.084 0.000 0.990 121 G CA 0.011 45.166 45.100 0.092 0.000 0.646 121 G HN 0.338 nan 8.290 nan 0.000 0.517 122 C N 1.993 121.354 119.300 0.102 0.000 2.303 122 C HA 0.725 5.152 4.460 -0.055 0.000 0.341 122 C C 0.792 175.858 174.990 0.127 0.000 1.244 122 C CA -0.915 58.164 59.018 0.102 0.000 1.765 122 C CB -1.124 26.706 27.740 0.150 0.000 2.379 122 C HN 0.322 nan 8.230 nan 0.000 0.530 123 I N 7.181 127.831 120.570 0.134 0.000 2.312 123 I HA 0.397 4.535 4.170 -0.055 0.000 0.290 123 I C -0.195 176.074 176.117 0.254 0.000 1.008 123 I CA -0.137 61.272 61.300 0.181 0.000 1.226 123 I CB 1.151 39.298 38.000 0.244 0.000 1.371 123 I HN 0.310 nan 8.210 nan 0.000 0.468 124 V N 5.549 125.545 119.914 0.137 0.000 2.628 124 V HA 0.579 4.666 4.120 -0.055 0.000 0.306 124 V C 0.501 176.610 176.094 0.025 0.000 1.045 124 V CA -0.777 61.525 62.300 0.002 0.000 0.905 124 V CB 1.883 33.648 31.823 -0.097 0.000 0.997 124 V HN 0.839 nan 8.190 nan 0.000 0.436 125 A N 5.807 128.627 122.820 -0.000 0.000 2.425 125 A HA 0.560 4.847 4.320 -0.055 0.000 0.242 125 A C -2.371 175.222 177.584 0.016 0.000 1.077 125 A CA -0.829 51.230 52.037 0.037 0.000 0.781 125 A CB -0.412 18.612 19.000 0.040 0.000 1.020 125 A HN 0.690 nan 8.150 nan 0.000 0.494 126 P HA 0.349 nan 4.420 nan 0.000 0.268 126 P C 1.034 178.349 177.300 0.025 0.000 1.205 126 P CA 1.568 64.685 63.100 0.029 0.000 0.771 126 P CB 0.854 32.574 31.700 0.034 0.000 0.858 127 G N 0.844 109.663 108.800 0.032 0.000 2.284 127 G HA2 -0.308 3.620 3.960 -0.055 0.000 0.230 127 G HA3 -0.308 3.620 3.960 -0.055 0.000 0.230 127 G C 1.087 176.022 174.900 0.058 0.000 1.021 127 G CA 0.254 45.382 45.100 0.046 0.000 0.619 127 G HN 0.388 nan 8.290 nan 0.000 0.510 128 V N 1.450 121.378 119.914 0.023 0.000 2.407 128 V HA 0.008 4.095 4.120 -0.055 0.000 0.248 128 V C 3.252 179.387 176.094 0.068 0.000 1.055 128 V CA 3.084 65.386 62.300 0.004 0.000 1.049 128 V CB -1.039 30.757 31.823 -0.044 0.000 0.662 128 V HN 0.994 nan 8.190 nan 0.000 0.455 129 A N -0.506 122.375 122.820 0.102 0.000 1.873 129 A HA -0.173 4.114 4.320 -0.055 0.000 0.215 129 A C 2.209 179.855 177.584 0.102 0.000 1.186 129 A CA 1.466 53.593 52.037 0.150 0.000 0.616 129 A CB -0.424 18.625 19.000 0.082 0.000 0.823 129 A HN 0.488 nan 8.150 nan 0.000 0.442 130 E N -0.766 119.473 120.200 0.066 0.000 2.160 130 E HA -0.195 4.123 4.350 -0.055 0.000 0.195 130 E C 1.700 178.303 176.600 0.005 0.000 0.991 130 E CA 1.203 57.620 56.400 0.028 0.000 0.810 130 E CB -0.485 29.237 29.700 0.037 0.000 0.742 130 E HN 0.748 nan 8.360 nan 0.000 0.466 131 F N 1.163 121.085 119.950 -0.045 0.000 2.102 131 F HA -0.215 4.277 4.527 -0.059 0.000 0.298 131 F C 2.166 177.937 175.800 -0.047 0.000 1.105 131 F CA 1.896 59.878 58.000 -0.030 0.000 1.239 131 F CB -0.336 38.598 39.000 -0.110 0.000 0.991 131 F HN 0.085 nan 8.300 nan 0.000 0.474 132 H N -0.742 118.239 119.070 -0.149 0.000 2.321 132 H HA -0.144 4.379 4.556 -0.055 0.000 0.300 132 H C 2.332 177.506 175.328 -0.255 0.000 1.087 132 H CA 1.912 57.820 56.048 -0.233 0.000 1.319 132 H CB -0.435 29.332 29.762 0.008 0.000 1.379 132 H HN 0.185 nan 8.280 nan 0.000 0.501 133 V N 1.367 121.249 119.914 -0.052 0.000 2.255 133 V HA -0.292 3.795 4.120 -0.055 0.000 0.247 133 V C 2.322 178.297 176.094 -0.197 0.000 1.051 133 V CA 2.409 64.650 62.300 -0.098 0.000 1.018 133 V CB -0.420 31.364 31.823 -0.066 0.000 0.641 133 V HN 0.558 nan 8.190 nan 0.000 0.445 134 R N -1.491 118.816 120.500 -0.321 0.000 2.254 134 R HA 0.050 4.357 4.340 -0.055 0.000 0.195 134 R C 1.743 177.639 176.300 -0.673 0.000 0.957 134 R CA 1.025 56.832 56.100 -0.488 0.000 1.024 134 R CB -0.164 29.791 30.300 -0.575 0.000 0.952 134 R HN 0.570 nan 8.270 nan 0.000 0.484 135 H N -0.514 118.353 119.070 -0.339 0.000 2.573 135 H HA 0.248 4.771 4.556 -0.056 0.000 0.236 135 H C 1.943 177.039 175.328 -0.388 0.000 0.907 135 H CA 0.666 56.506 56.048 -0.348 0.000 1.058 135 H CB -0.081 29.475 29.762 -0.343 0.000 1.417 135 H HN 0.284 nan 8.280 nan 0.000 0.425 136 G N 2.383 110.809 108.800 -0.624 0.000 2.453 136 G HA2 -0.215 3.713 3.960 -0.055 0.000 0.215 136 G HA3 -0.215 3.713 3.960 -0.055 0.000 0.215 136 G C 1.767 176.663 174.900 -0.008 0.000 1.201 136 G CA 1.101 46.075 45.100 -0.210 0.000 0.784 136 G HN 0.224 nan 8.290 nan 0.000 0.545 137 L N 2.581 123.758 121.223 -0.077 0.000 1.978 137 L HA -0.070 4.237 4.340 -0.055 0.000 0.218 137 L C 0.279 177.126 176.870 -0.038 0.000 1.075 137 L CA 2.744 57.546 54.840 -0.064 0.000 0.767 137 L CB -1.430 40.581 42.059 -0.080 0.000 0.890 137 L HN 0.181 nan 8.230 nan 0.000 0.434 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 1.209 178.535 177.300 0.044 0.000 1.148 138 P CA 2.179 65.278 63.100 -0.002 0.000 0.822 138 P CB -0.250 31.446 31.700 -0.005 0.000 0.784 139 A N -0.006 122.873 122.820 0.098 0.000 2.123 139 A HA 0.086 4.374 4.320 -0.055 0.000 0.214 139 A C 1.374 179.132 177.584 0.290 0.000 1.152 139 A CA 0.397 52.545 52.037 0.186 0.000 0.728 139 A CB -0.833 18.300 19.000 0.222 0.000 0.814 139 A HN 0.380 nan 8.150 nan 0.000 0.464 140 S N -0.307 115.485 115.700 0.153 0.000 2.601 140 S HA 0.288 4.725 4.470 -0.055 0.000 0.271 140 S C -0.047 174.518 174.600 -0.057 0.000 1.305 140 S CA -0.229 57.945 58.200 -0.043 0.000 1.022 140 S CB 1.051 64.054 63.200 -0.329 0.000 0.940 140 S HN 0.291 nan 8.310 nan 0.000 0.525 141 D N 0.846 121.194 120.400 -0.087 0.000 2.388 141 D HA 0.312 4.920 4.640 -0.055 0.000 0.208 141 D C 0.154 176.354 176.300 -0.167 0.000 1.035 141 D CA 0.670 54.627 54.000 -0.072 0.000 0.875 141 D CB 0.302 41.098 40.800 -0.006 0.000 0.984 141 D HN 0.531 nan 8.370 nan 0.000 0.508 142 I N 0.980 121.360 120.570 -0.317 0.000 2.656 142 I HA 0.381 4.518 4.170 -0.055 0.000 0.292 142 I C -1.109 174.589 176.117 -0.699 0.000 1.144 142 I CA -0.766 60.232 61.300 -0.504 0.000 1.038 142 I CB 3.287 40.894 38.000 -0.655 0.000 1.244 142 I HN -0.266 nan 8.210 nan 0.000 0.420 143 I N 4.420 124.652 120.570 -0.563 0.000 2.686 143 I HA 0.732 4.869 4.170 -0.055 0.000 0.295 143 I C -0.775 175.128 176.117 -0.356 0.000 1.114 143 I CA -0.391 60.635 61.300 -0.456 0.000 1.038 143 I CB 2.101 39.937 38.000 -0.273 0.000 1.238 143 I HN 0.693 nan 8.210 nan 0.000 0.420 144 A N 8.471 131.155 122.820 -0.227 0.000 3.258 144 A HA 0.572 4.860 4.320 -0.055 0.000 0.318 144 A C -2.828 174.747 177.584 -0.016 0.000 0.990 144 A CA -1.242 50.757 52.037 -0.064 0.000 0.885 144 A CB -0.112 18.961 19.000 0.122 0.000 1.090 144 A HN 0.384 nan 8.150 nan 0.000 0.479 145 P HA 0.238 nan 4.420 nan 0.000 0.281 145 P C -0.459 176.836 177.300 -0.008 0.000 1.249 145 P CA -0.252 62.830 63.100 -0.031 0.000 0.810 145 P CB 1.307 32.972 31.700 -0.057 0.000 1.008 146 N N 1.898 120.604 118.700 0.011 0.000 2.374 146 N HA 0.034 4.741 4.740 -0.055 0.000 0.284 146 N C 1.181 176.661 175.510 -0.050 0.000 1.280 146 N CA -0.627 52.425 53.050 0.003 0.000 0.963 146 N CB -0.884 37.605 38.487 0.002 0.000 1.141 146 N HN 0.227 nan 8.380 nan 0.000 0.565 147 L N -0.295 120.865 121.223 -0.105 0.000 2.012 147 L HA -0.112 4.195 4.340 -0.055 0.000 0.210 147 L C 1.716 178.537 176.870 -0.081 0.000 1.073 147 L CA 1.542 56.305 54.840 -0.129 0.000 0.748 147 L CB -0.617 41.320 42.059 -0.204 0.000 0.891 147 L HN 0.464 nan 8.230 nan 0.000 0.431 148 V N -0.020 119.858 119.914 -0.061 0.000 2.255 148 V HA -0.319 3.768 4.120 -0.055 0.000 0.247 148 V C 2.536 178.660 176.094 0.051 0.000 1.051 148 V CA 2.238 64.548 62.300 0.017 0.000 1.018 148 V CB -0.881 30.999 31.823 0.095 0.000 0.641 148 V HN 0.518 nan 8.190 nan 0.000 0.445 149 E N -0.127 120.120 120.200 0.078 0.000 2.160 149 E HA -0.201 4.117 4.350 -0.055 0.000 0.195 149 E C 2.217 178.803 176.600 -0.023 0.000 0.991 149 E CA 1.098 57.528 56.400 0.050 0.000 0.810 149 E CB -0.204 29.528 29.700 0.053 0.000 0.742 149 E HN 0.485 nan 8.360 nan 0.000 0.466 150 L N 0.983 122.176 121.223 -0.051 0.000 2.017 150 L HA -0.245 4.063 4.340 -0.055 0.000 0.208 150 L C 2.253 179.047 176.870 -0.127 0.000 1.073 150 L CA 1.537 56.321 54.840 -0.094 0.000 0.745 150 L CB -0.201 41.797 42.059 -0.102 0.000 0.894 150 L HN 0.208 nan 8.230 nan 0.000 0.432 151 E N -0.000 120.135 120.200 -0.107 0.000 2.058 151 E HA -0.267 4.051 4.350 -0.055 0.000 0.194 151 E C 2.179 178.720 176.600 -0.098 0.000 0.997 151 E CA 1.548 57.874 56.400 -0.124 0.000 0.801 151 E CB -0.164 29.499 29.700 -0.062 0.000 0.746 151 E HN 0.531 nan 8.360 nan 0.000 0.450 152 I N 1.071 121.614 120.570 -0.045 0.000 2.264 152 I HA -0.293 3.845 4.170 -0.055 0.000 0.248 152 I C 2.381 178.469 176.117 -0.048 0.000 1.111 152 I CA 1.074 62.358 61.300 -0.026 0.000 1.382 152 I CB -0.257 37.748 38.000 0.008 0.000 1.060 152 I HN 0.124 nan 8.210 nan 0.000 0.418 153 L N 0.446 121.629 121.223 -0.067 0.000 2.072 153 L HA -0.182 4.125 4.340 -0.055 0.000 0.205 153 L C 2.757 179.565 176.870 -0.103 0.000 1.079 153 L CA 1.175 55.969 54.840 -0.077 0.000 0.752 153 L CB -0.585 41.427 42.059 -0.079 0.000 0.906 153 L HN 0.528 nan 8.230 nan 0.000 0.436 154 C N -1.712 117.487 119.300 -0.168 0.000 2.562 154 C HA 0.151 4.579 4.460 -0.055 0.000 0.266 154 C C 1.162 176.048 174.990 -0.173 0.000 1.382 154 C CA -0.504 58.385 59.018 -0.216 0.000 1.742 154 C CB -0.818 26.666 27.740 -0.427 0.000 1.812 154 C HN 0.650 nan 8.230 nan 0.000 0.559 155 E N 0.229 120.348 120.200 -0.135 0.000 3.070 155 E HA -0.238 4.079 4.350 -0.055 0.000 0.285 155 E C -0.100 176.526 176.600 0.043 0.000 0.972 155 E CA 1.265 57.642 56.400 -0.037 0.000 0.915 155 E CB -2.002 27.700 29.700 0.003 0.000 1.466 155 E HN 1.072 nan 8.360 nan 0.000 0.432 156 H N -2.958 116.102 119.070 -0.017 0.000 3.064 156 H HA 0.732 5.256 4.556 -0.052 0.000 0.352 156 H C -0.405 174.911 175.328 -0.021 0.000 1.260 156 H CA -0.371 55.667 56.048 -0.017 0.000 1.160 156 H CB 0.726 30.476 29.762 -0.019 0.000 1.879 156 H HN 0.059 nan 8.280 nan 0.000 0.544 157 A N 1.379 124.313 122.820 0.190 0.000 2.507 157 A HA 0.502 4.789 4.320 -0.055 0.000 0.235 157 A C -0.387 177.296 177.584 0.165 0.000 1.070 157 A CA 0.104 52.206 52.037 0.109 0.000 0.768 157 A CB 0.090 19.128 19.000 0.063 0.000 1.011 157 A HN 0.598 nan 8.150 nan 0.000 0.502 158 V N 2.446 122.389 119.914 0.048 0.000 2.623 158 V HA 0.345 4.432 4.120 -0.055 0.000 0.304 158 V C -0.213 175.870 176.094 -0.019 0.000 1.054 158 V CA -0.719 61.597 62.300 0.026 0.000 0.882 158 V CB 1.953 33.760 31.823 -0.028 0.000 1.002 158 V HN 0.985 nan 8.190 nan 0.000 0.424 159 N N 3.444 122.130 118.700 -0.024 0.000 2.159 159 N HA 0.173 4.881 4.740 -0.055 0.000 0.217 159 N C -0.156 175.313 175.510 -0.068 0.000 1.223 159 N CA -0.051 52.972 53.050 -0.045 0.000 0.896 159 N CB 0.846 39.316 38.487 -0.029 0.000 1.064 159 N HN 0.881 nan 8.380 nan 0.000 0.518 160 N N -1.663 116.988 118.700 -0.082 0.000 3.106 160 N HA 0.119 4.826 4.740 -0.055 0.000 0.253 160 N C 0.533 175.948 175.510 -0.158 0.000 1.506 160 N CA -0.500 52.476 53.050 -0.124 0.000 0.876 160 N CB 1.354 39.783 38.487 -0.095 0.000 1.452 160 N HN -0.376 nan 8.380 nan 0.000 0.542 161 V N 0.524 120.282 119.914 -0.259 0.000 2.343 161 V HA -0.218 3.869 4.120 -0.055 0.000 0.247 161 V C 2.619 178.626 176.094 -0.145 0.000 1.051 161 V CA 2.300 64.432 62.300 -0.280 0.000 1.036 161 V CB -0.867 30.603 31.823 -0.588 0.000 0.654 161 V HN 0.821 nan 8.190 nan 0.000 0.451 162 E N 0.207 120.340 120.200 -0.111 0.000 2.085 162 E HA -0.284 4.033 4.350 -0.055 0.000 0.194 162 E C 2.170 178.748 176.600 -0.037 0.000 0.994 162 E CA 1.804 58.172 56.400 -0.053 0.000 0.801 162 E CB -0.076 29.603 29.700 -0.034 0.000 0.743 162 E HN 0.718 nan 8.360 nan 0.000 0.453 163 E N -0.256 119.921 120.200 -0.038 0.000 2.152 163 E HA -0.125 4.193 4.350 -0.055 0.000 0.192 163 E C 1.910 178.508 176.600 -0.004 0.000 0.983 163 E CA 0.674 57.071 56.400 -0.005 0.000 0.818 163 E CB -0.010 29.693 29.700 0.004 0.000 0.758 163 E HN 0.339 nan 8.360 nan 0.000 0.467 164 A N 0.768 123.562 122.820 -0.043 0.000 1.873 164 A HA -0.114 4.173 4.320 -0.055 0.000 0.215 164 A C 2.444 180.006 177.584 -0.036 0.000 1.186 164 A CA 0.905 52.910 52.037 -0.053 0.000 0.616 164 A CB -0.589 18.362 19.000 -0.082 0.000 0.823 164 A HN 0.113 nan 8.150 nan 0.000 0.442 165 V N -0.178 119.718 119.914 -0.031 0.000 2.469 165 V HA -0.221 3.866 4.120 -0.055 0.000 0.251 165 V C 2.494 178.582 176.094 -0.009 0.000 1.064 165 V CA 1.755 64.045 62.300 -0.016 0.000 1.066 165 V CB -0.691 31.125 31.823 -0.012 0.000 0.667 165 V HN 0.454 nan 8.190 nan 0.000 0.461 166 L N 0.175 121.396 121.223 -0.003 0.000 2.023 166 L HA 0.025 4.332 4.340 -0.055 0.000 0.205 166 L C 2.629 179.515 176.870 0.026 0.000 1.073 166 L CA 2.210 57.058 54.840 0.013 0.000 0.745 166 L CB -1.498 40.574 42.059 0.022 0.000 0.900 166 L HN 0.269 nan 8.230 nan 0.000 0.435 167 A N -0.619 122.221 122.820 0.032 0.000 1.940 167 A HA -0.190 4.097 4.320 -0.055 0.000 0.219 167 A C 2.479 180.039 177.584 -0.041 0.000 1.176 167 A CA 1.927 53.963 52.037 -0.002 0.000 0.631 167 A CB -0.929 18.025 19.000 -0.078 0.000 0.814 167 A HN 0.408 nan 8.150 nan 0.000 0.446 168 A N -0.301 122.496 122.820 -0.039 0.000 1.883 168 A HA -0.191 4.096 4.320 -0.055 0.000 0.217 168 A C 2.217 179.780 177.584 -0.035 0.000 1.186 168 A CA 1.745 53.755 52.037 -0.046 0.000 0.624 168 A CB -0.465 18.514 19.000 -0.036 0.000 0.822 168 A HN 0.520 nan 8.150 nan 0.000 0.444 169 R N -0.358 120.131 120.500 -0.018 0.000 2.193 169 R HA -0.087 4.220 4.340 -0.055 0.000 0.229 169 R C 1.972 178.266 176.300 -0.010 0.000 1.110 169 R CA 1.330 57.422 56.100 -0.012 0.000 0.988 169 R CB -0.191 30.107 30.300 -0.004 0.000 0.871 169 R HN 0.708 nan 8.270 nan 0.000 0.458 170 E N -0.121 120.076 120.200 -0.005 0.000 2.150 170 E HA -0.172 4.145 4.350 -0.055 0.000 0.193 170 E C 1.437 178.024 176.600 -0.022 0.000 0.985 170 E CA 0.859 57.260 56.400 0.001 0.000 0.814 170 E CB 0.091 29.806 29.700 0.025 0.000 0.752 170 E HN 0.128 nan 8.360 nan 0.000 0.466 171 L N 0.432 121.631 121.223 -0.041 0.000 2.095 171 L HA -0.093 4.214 4.340 -0.055 0.000 0.204 171 L C 2.163 179.004 176.870 -0.049 0.000 1.080 171 L CA 1.230 56.037 54.840 -0.055 0.000 0.759 171 L CB -0.398 41.616 42.059 -0.075 0.000 0.914 171 L HN 0.129 nan 8.230 nan 0.000 0.439 172 I N -0.267 120.276 120.570 -0.044 0.000 2.248 172 I HA -0.364 3.774 4.170 -0.055 0.000 0.248 172 I C 2.524 178.625 176.117 -0.027 0.000 1.107 172 I CA 1.298 62.575 61.300 -0.038 0.000 1.373 172 I CB -0.453 37.530 38.000 -0.028 0.000 1.055 172 I HN 0.255 nan 8.210 nan 0.000 0.418 173 A N -0.338 122.469 122.820 -0.021 0.000 2.019 173 A HA -0.214 4.073 4.320 -0.055 0.000 0.219 173 A C 2.119 179.694 177.584 -0.015 0.000 1.164 173 A CA 1.331 53.359 52.037 -0.014 0.000 0.644 173 A CB -0.403 18.592 19.000 -0.009 0.000 0.805 173 A HN 0.514 nan 8.150 nan 0.000 0.449 174 Q N -1.742 118.044 119.800 -0.023 0.000 2.320 174 Q HA 0.283 4.590 4.340 -0.055 0.000 0.201 174 Q C 1.138 177.126 176.000 -0.021 0.000 0.910 174 Q CA 0.411 56.200 55.803 -0.023 0.000 0.946 174 Q CB 0.395 29.113 28.738 -0.033 0.000 1.062 174 Q HN 0.770 nan 8.270 nan 0.000 0.503 175 G N 1.152 109.939 108.800 -0.022 0.000 4.020 175 G HA2 -0.130 3.797 3.960 -0.055 0.000 0.195 175 G HA3 -0.130 3.797 3.960 -0.055 0.000 0.195 175 G C -2.472 172.410 174.900 -0.029 0.000 1.819 175 G CA -0.651 44.439 45.100 -0.016 0.000 1.109 175 G HN 0.157 nan 8.290 nan 0.000 0.385 176 P HA 0.276 nan 4.420 nan 0.000 0.266 176 P C -0.303 176.958 177.300 -0.065 0.000 1.195 176 P CA 0.571 63.621 63.100 -0.084 0.000 0.768 176 P CB 1.192 32.811 31.700 -0.134 0.000 0.838 177 Q N 1.379 121.141 119.800 -0.062 0.000 2.376 177 Q HA 0.258 4.566 4.340 -0.055 0.000 0.206 177 Q C 0.481 176.453 176.000 -0.046 0.000 0.921 177 Q CA 0.882 56.661 55.803 -0.040 0.000 0.911 177 Q CB 0.131 28.855 28.738 -0.024 0.000 1.032 177 Q HN 0.494 nan 8.270 nan 0.000 0.510 178 I N 0.318 120.838 120.570 -0.083 0.000 2.582 178 I HA 0.382 4.519 4.170 -0.055 0.000 0.292 178 I C -1.175 174.860 176.117 -0.136 0.000 1.066 178 I CA -1.152 60.096 61.300 -0.086 0.000 1.053 178 I CB 2.474 40.423 38.000 -0.084 0.000 1.241 178 I HN -0.295 nan 8.210 nan 0.000 0.421 179 V N 6.483 126.340 119.914 -0.096 0.000 2.487 179 V HA 0.398 4.485 4.120 -0.055 0.000 0.298 179 V C -0.447 175.602 176.094 -0.074 0.000 1.028 179 V CA -0.623 61.611 62.300 -0.111 0.000 0.860 179 V CB 2.405 34.179 31.823 -0.082 0.000 0.991 179 V HN 0.484 nan 8.190 nan 0.000 0.427 180 L N 6.160 127.330 121.223 -0.089 0.000 2.294 180 L HA 0.563 4.871 4.340 -0.055 0.000 0.283 180 L C -0.719 176.137 176.870 -0.025 0.000 1.015 180 L CA -0.428 54.395 54.840 -0.029 0.000 0.831 180 L CB 1.763 43.830 42.059 0.012 0.000 1.217 180 L HN 0.482 nan 8.230 nan 0.000 0.420 181 V N 6.485 126.386 119.914 -0.023 0.000 2.299 181 V HA 0.086 4.173 4.120 -0.055 0.000 0.255 181 V C 1.255 177.341 176.094 -0.012 0.000 1.100 181 V CA -0.472 61.806 62.300 -0.036 0.000 0.938 181 V CB 0.554 32.340 31.823 -0.061 0.000 1.139 181 V HN 0.788 nan 8.190 nan 0.000 0.490 182 K N 2.112 122.532 120.400 0.032 0.000 2.643 182 K HA -0.037 4.251 4.320 -0.055 0.000 0.193 182 K C 0.293 176.977 176.600 0.141 0.000 1.027 182 K CA 0.563 56.911 56.287 0.101 0.000 1.033 182 K CB -0.056 32.520 32.500 0.126 0.000 0.827 182 K HN 0.688 nan 8.250 nan 0.000 0.500 183 H N -0.343 118.631 119.070 -0.161 0.000 3.993 183 H HA 0.124 4.649 4.556 -0.052 0.000 0.502 183 H C -0.086 175.064 175.328 -0.297 0.000 1.827 183 H CA -0.753 55.074 56.048 -0.369 0.000 1.653 183 H CB -0.226 29.398 29.762 -0.228 0.000 2.833 183 H HN 0.066 nan 8.280 nan 0.000 0.386 184 L N 3.356 124.296 121.223 -0.471 0.000 2.072 184 L HA 0.176 4.483 4.340 -0.055 0.000 0.205 184 L C 1.989 178.554 176.870 -0.509 0.000 1.079 184 L CA 1.223 55.825 54.840 -0.397 0.000 0.752 184 L CB -0.809 41.090 42.059 -0.267 0.000 0.906 184 L HN 0.855 nan 8.230 nan 0.000 0.436 185 A N 1.327 123.716 122.820 -0.718 0.000 5.255 185 A HA -0.381 3.907 4.320 -0.055 0.000 0.295 185 A C 1.637 179.061 177.584 -0.266 0.000 2.040 185 A CA 1.674 53.375 52.037 -0.561 0.000 0.716 185 A CB -1.525 17.134 19.000 -0.567 0.000 1.229 185 A HN 0.522 nan 8.150 nan 0.000 0.358 186 R N 0.490 120.872 120.500 -0.196 0.000 2.189 186 R HA 0.278 4.586 4.340 -0.055 0.000 0.223 186 R C 1.854 178.081 176.300 -0.121 0.000 1.092 186 R CA 1.921 57.949 56.100 -0.120 0.000 0.989 186 R CB -0.458 29.789 30.300 -0.087 0.000 0.876 186 R HN 1.466 nan 8.270 nan 0.000 0.457 187 A N 1.416 124.141 122.820 -0.158 0.000 2.238 187 A HA 0.243 4.531 4.320 -0.055 0.000 0.208 187 A C 1.032 178.500 177.584 -0.192 0.000 1.177 187 A CA 0.327 52.271 52.037 -0.155 0.000 0.804 187 A CB -0.186 18.722 19.000 -0.153 0.000 0.823 187 A HN 0.473 nan 8.150 nan 0.000 0.482 188 G N -2.628 106.065 108.800 -0.179 0.000 2.547 188 G HA2 0.387 4.315 3.960 -0.055 0.000 0.291 188 G HA3 0.387 4.315 3.960 -0.055 0.000 0.291 188 G C 0.401 175.209 174.900 -0.153 0.000 1.211 188 G CA -0.453 44.538 45.100 -0.182 0.000 0.950 188 G HN 0.279 nan 8.290 nan 0.000 0.504 189 Y N -0.344 119.937 120.300 -0.032 0.000 2.224 189 Y HA 0.021 4.539 4.550 -0.053 0.000 0.289 189 Y C 1.993 177.874 175.900 -0.032 0.000 1.146 189 Y CA 1.536 59.599 58.100 -0.062 0.000 1.182 189 Y CB 0.270 38.659 38.460 -0.119 0.000 0.983 189 Y HN 0.361 nan 8.280 nan 0.000 0.524 190 S N -0.762 115.025 115.700 0.145 0.000 2.557 190 S HA 0.403 4.840 4.470 -0.055 0.000 0.291 190 S C 0.124 174.750 174.600 0.044 0.000 1.116 190 S CA -0.855 57.395 58.200 0.083 0.000 0.992 190 S CB 1.242 64.495 63.200 0.088 0.000 1.028 190 S HN 0.231 nan 8.310 nan 0.000 0.484 191 R N 2.303 122.817 120.500 0.023 0.000 2.317 191 R HA 0.148 4.455 4.340 -0.055 0.000 0.208 191 R C -0.158 176.161 176.300 0.033 0.000 0.914 191 R CA 0.428 56.532 56.100 0.006 0.000 1.060 191 R CB 0.006 30.302 30.300 -0.006 0.000 1.015 191 R HN 0.570 nan 8.270 nan 0.000 0.498 192 D N 0.774 121.201 120.400 0.044 0.000 2.319 192 D HA 0.007 4.614 4.640 -0.055 0.000 0.230 192 D C 0.269 176.609 176.300 0.068 0.000 1.094 192 D CA 0.288 54.320 54.000 0.053 0.000 0.856 192 D CB 0.337 41.164 40.800 0.046 0.000 0.915 192 D HN 0.222 nan 8.370 nan 0.000 0.517 193 R N -1.285 119.260 120.500 0.075 0.000 2.810 193 R HA 0.422 4.729 4.340 -0.055 0.000 0.266 193 R C -1.352 175.022 176.300 0.123 0.000 1.061 193 R CA -0.941 55.214 56.100 0.092 0.000 0.943 193 R CB 0.551 30.892 30.300 0.068 0.000 1.237 193 R HN -0.092 nan 8.270 nan 0.000 0.459 194 F N 1.208 121.154 119.950 -0.007 0.000 2.405 194 F HA 0.397 4.881 4.527 -0.072 0.000 0.355 194 F C -0.602 175.186 175.800 -0.020 0.000 1.121 194 F CA -0.138 57.869 58.000 0.012 0.000 1.112 194 F CB 1.313 40.280 39.000 -0.055 0.000 1.126 194 F HN 0.474 nan 8.300 nan 0.000 0.481 195 E N 6.448 126.385 120.200 -0.438 0.000 2.238 195 E HA 0.496 4.813 4.350 -0.055 0.000 0.267 195 E C -0.998 175.363 176.600 -0.400 0.000 0.887 195 E CA -0.933 55.282 56.400 -0.309 0.000 0.769 195 E CB 2.733 32.353 29.700 -0.134 0.000 1.187 195 E HN 0.655 nan 8.360 nan 0.000 0.416 196 M N 1.956 121.383 119.600 -0.289 0.000 2.691 196 M HA 0.523 4.971 4.480 -0.055 0.000 0.293 196 M C -1.852 174.339 176.300 -0.182 0.000 1.259 196 M CA -0.958 54.244 55.300 -0.162 0.000 0.827 196 M CB 1.971 34.576 32.600 0.009 0.000 1.753 196 M HN 0.300 nan 8.290 nan 0.000 0.465 197 L N 1.872 123.055 121.223 -0.067 0.000 2.493 197 L HA 0.636 4.943 4.340 -0.055 0.000 0.265 197 L C -1.979 174.913 176.870 0.036 0.000 0.954 197 L CA -0.389 54.450 54.840 -0.003 0.000 0.844 197 L CB 2.135 44.193 42.059 -0.001 0.000 1.302 197 L HN 0.557 nan 8.230 nan 0.000 0.405 198 L N 5.427 126.708 121.223 0.096 0.000 2.345 198 L HA 0.756 5.063 4.340 -0.055 0.000 0.274 198 L C -1.305 175.646 176.870 0.134 0.000 0.999 198 L CA -0.284 54.613 54.840 0.095 0.000 0.849 198 L CB 1.648 43.767 42.059 0.100 0.000 1.220 198 L HN 0.319 nan 8.230 nan 0.000 0.422 199 V N 3.386 123.343 119.914 0.071 0.000 2.555 199 V HA 0.799 4.887 4.120 -0.055 0.000 0.302 199 V C 0.314 176.433 176.094 0.042 0.000 1.038 199 V CA -0.238 62.100 62.300 0.064 0.000 0.887 199 V CB 1.938 33.777 31.823 0.026 0.000 0.991 199 V HN 0.850 nan 8.190 nan 0.000 0.434 200 T N 0.816 115.402 114.554 0.055 0.000 2.807 200 T HA 0.724 5.042 4.350 -0.055 0.000 0.277 200 T C 1.125 175.839 174.700 0.023 0.000 1.006 200 T CA 0.031 62.152 62.100 0.035 0.000 1.006 200 T CB 1.850 70.751 68.868 0.055 0.000 1.274 200 T HN 0.690 nan 8.240 nan 0.000 0.569 201 A N 0.770 123.599 122.820 0.015 0.000 1.877 201 A HA -0.040 4.247 4.320 -0.055 0.000 0.216 201 A C 1.779 179.370 177.584 0.011 0.000 1.186 201 A CA 2.154 54.197 52.037 0.009 0.000 0.620 201 A CB -1.273 17.730 19.000 0.006 0.000 0.822 201 A HN 0.975 nan 8.150 nan 0.000 0.443 202 D N -0.641 119.771 120.400 0.019 0.000 2.327 202 D HA 0.059 4.666 4.640 -0.055 0.000 0.205 202 D C 0.740 177.047 176.300 0.012 0.000 0.989 202 D CA 0.764 54.773 54.000 0.015 0.000 0.873 202 D CB -0.139 40.673 40.800 0.020 0.000 0.955 202 D HN 0.735 nan 8.370 nan 0.000 0.515 203 E N -0.273 119.947 120.200 0.034 0.000 2.393 203 E HA 0.745 5.062 4.350 -0.055 0.000 0.265 203 E C -1.237 175.384 176.600 0.035 0.000 0.941 203 E CA -1.796 54.616 56.400 0.019 0.000 0.801 203 E CB 2.047 31.796 29.700 0.082 0.000 1.313 203 E HN 0.039 nan 8.360 nan 0.000 0.435 204 A N 0.762 123.556 122.820 -0.043 0.000 2.500 204 A HA 0.483 4.770 4.320 -0.055 0.000 0.291 204 A C -2.274 175.272 177.584 -0.063 0.000 1.048 204 A CA -0.801 51.251 52.037 0.024 0.000 0.791 204 A CB 0.486 19.487 19.000 0.002 0.000 1.309 204 A HN 0.554 nan 8.150 nan 0.000 0.397 205 W N 0.634 121.971 121.300 0.061 0.000 2.666 205 W HA 0.670 5.296 4.660 -0.056 0.000 0.334 205 W C 0.111 176.696 176.519 0.110 0.000 1.051 205 W CA -0.104 57.293 57.345 0.086 0.000 1.224 205 W CB 1.615 31.113 29.460 0.064 0.000 1.405 205 W HN 0.860 nan 8.180 nan 0.000 0.513 206 H N 2.798 122.043 119.070 0.291 0.000 2.495 206 H HA 0.760 5.284 4.556 -0.053 0.000 0.348 206 H C -1.280 174.168 175.328 0.200 0.000 1.113 206 H CA -0.670 55.500 56.048 0.203 0.000 1.195 206 H CB 1.364 31.248 29.762 0.203 0.000 1.521 206 H HN 0.524 nan 8.280 nan 0.000 0.509 207 I N 3.211 123.556 120.570 -0.375 0.000 2.994 207 I HA 0.515 4.652 4.170 -0.055 0.000 0.306 207 I C -1.341 174.629 176.117 -0.246 0.000 1.195 207 I CA -0.304 60.914 61.300 -0.137 0.000 1.001 207 I CB 1.868 39.860 38.000 -0.013 0.000 1.244 207 I HN 0.850 nan 8.210 nan 0.000 0.437 208 S N 5.041 120.691 115.700 -0.083 0.000 2.570 208 S HA 0.844 5.281 4.470 -0.055 0.000 0.270 208 S C -1.129 173.323 174.600 -0.246 0.000 1.149 208 S CA -0.957 57.201 58.200 -0.070 0.000 0.837 208 S CB 2.249 65.485 63.200 0.061 0.000 1.124 208 S HN 0.903 nan 8.310 nan 0.000 0.465 209 R N -0.609 119.714 120.500 -0.295 0.000 2.764 209 R HA 0.760 5.068 4.340 -0.055 0.000 0.270 209 R C -3.351 172.758 176.300 -0.318 0.000 1.014 209 R CA -2.057 53.578 56.100 -0.774 0.000 0.904 209 R CB 0.941 30.560 30.300 -1.135 0.000 1.236 209 R HN 0.444 nan 8.270 nan 0.000 0.466 210 P HA 0.110 nan 4.420 nan 0.000 0.275 210 P C -0.417 176.943 177.300 0.101 0.000 1.228 210 P CA -0.326 62.753 63.100 -0.036 0.000 0.786 210 P CB 0.755 32.464 31.700 0.015 0.000 0.927 211 L N 2.164 123.467 121.223 0.134 0.000 2.456 211 L HA 0.157 4.464 4.340 -0.055 0.000 0.272 211 L C 0.393 177.344 176.870 0.135 0.000 1.189 211 L CA -0.348 54.591 54.840 0.164 0.000 0.846 211 L CB 0.420 42.572 42.059 0.155 0.000 1.111 211 L HN 0.133 nan 8.230 nan 0.000 0.475 212 V N 1.725 121.719 119.914 0.133 0.000 2.347 212 V HA 0.101 4.188 4.120 -0.055 0.000 0.280 212 V C -0.068 176.014 176.094 -0.021 0.000 1.021 212 V CA -0.732 61.588 62.300 0.033 0.000 0.847 212 V CB 1.357 33.194 31.823 0.024 0.000 0.990 212 V HN 0.604 nan 8.190 nan 0.000 0.444 213 D N 3.546 123.878 120.400 -0.112 0.000 2.383 213 D HA 0.049 4.657 4.640 -0.055 0.000 0.275 213 D C 0.211 176.368 176.300 -0.238 0.000 1.344 213 D CA 0.560 54.502 54.000 -0.097 0.000 0.984 213 D CB 0.172 40.924 40.800 -0.080 0.000 1.104 213 D HN 0.480 nan 8.370 nan 0.000 0.524 214 F N 1.637 121.601 119.950 0.024 0.000 2.682 214 F HA 0.255 4.769 4.527 -0.022 0.000 0.308 214 F C 1.846 177.665 175.800 0.032 0.000 1.093 214 F CA 0.393 58.411 58.000 0.031 0.000 1.244 214 F CB 0.475 39.498 39.000 0.039 0.000 1.052 214 F HN 0.590 nan 8.300 nan 0.000 0.573 215 G N 0.899 109.793 108.800 0.156 0.000 2.552 215 G HA2 -0.312 3.615 3.960 -0.055 0.000 0.265 215 G HA3 -0.312 3.615 3.960 -0.055 0.000 0.265 215 G C 0.531 175.493 174.900 0.104 0.000 1.234 215 G CA -0.042 45.118 45.100 0.101 0.000 0.944 215 G HN -0.023 nan 8.290 nan 0.000 0.568 216 M N 1.608 121.248 119.600 0.067 0.000 2.814 216 M HA 0.177 4.624 4.480 -0.055 0.000 0.203 216 M C 1.104 177.429 176.300 0.042 0.000 1.193 216 M CA 1.003 56.332 55.300 0.049 0.000 1.040 216 M CB -1.334 31.280 32.600 0.024 0.000 1.796 216 M HN 0.445 nan 8.290 nan 0.000 0.454 217 R N -0.105 120.446 120.500 0.084 0.000 2.994 217 R HA 0.171 4.478 4.340 -0.055 0.000 0.219 217 R C -0.687 175.714 176.300 0.170 0.000 1.645 217 R CA -0.387 55.768 56.100 0.092 0.000 1.362 217 R CB 0.570 30.839 30.300 -0.052 0.000 1.572 217 R HN 0.111 nan 8.270 nan 0.000 0.659 218 Q N 3.239 123.093 119.800 0.090 0.000 2.330 218 Q HA 0.139 4.447 4.340 -0.055 0.000 0.279 218 Q C -2.038 173.841 176.000 -0.203 0.000 1.024 218 Q CA -1.208 54.559 55.803 -0.059 0.000 0.900 218 Q CB 0.666 29.381 28.738 -0.037 0.000 1.221 218 Q HN 0.145 nan 8.270 nan 0.000 0.396 219 P HA -0.040 nan 4.420 nan 0.000 0.271 219 P C -0.764 176.266 177.300 -0.451 0.000 1.220 219 P CA -0.018 62.742 63.100 -0.566 0.000 0.768 219 P CB 0.693 31.959 31.700 -0.724 0.000 0.848 220 V N 3.158 122.755 119.914 -0.528 0.000 2.843 220 V HA 0.323 4.411 4.120 -0.055 0.000 0.305 220 V C 1.773 177.667 176.094 -0.333 0.000 1.065 220 V CA 1.755 63.753 62.300 -0.503 0.000 1.116 220 V CB 0.078 31.313 31.823 -0.980 0.000 0.968 220 V HN 1.040 nan 8.190 nan 0.000 0.487 221 G N 2.854 111.509 108.800 -0.240 0.000 2.195 221 G HA2 -0.243 3.685 3.960 -0.055 0.000 0.224 221 G HA3 -0.243 3.685 3.960 -0.055 0.000 0.224 221 G C 0.608 175.421 174.900 -0.144 0.000 0.990 221 G CA 0.215 45.218 45.100 -0.162 0.000 0.639 221 G HN 0.609 nan 8.290 nan 0.000 0.514 222 V N 1.320 121.129 119.914 -0.174 0.000 2.282 222 V HA -0.069 4.018 4.120 -0.055 0.000 0.249 222 V C 3.069 179.090 176.094 -0.121 0.000 1.057 222 V CA 3.307 65.501 62.300 -0.177 0.000 1.032 222 V CB -1.041 30.640 31.823 -0.237 0.000 0.645 222 V HN 0.775 nan 8.190 nan 0.000 0.447 223 G N -0.683 108.071 108.800 -0.075 0.000 2.422 223 G HA2 -0.203 3.724 3.960 -0.055 0.000 0.218 223 G HA3 -0.203 3.724 3.960 -0.055 0.000 0.218 223 G C 1.223 176.110 174.900 -0.022 0.000 1.140 223 G CA 0.865 45.956 45.100 -0.015 0.000 0.775 223 G HN 0.529 nan 8.290 nan 0.000 0.545 224 D N 0.398 120.771 120.400 -0.045 0.000 2.149 224 D HA -0.067 4.540 4.640 -0.055 0.000 0.201 224 D C 2.778 179.027 176.300 -0.084 0.000 0.972 224 D CA 0.617 54.586 54.000 -0.052 0.000 0.835 224 D CB -0.220 40.553 40.800 -0.046 0.000 0.966 224 D HN 0.216 nan 8.370 nan 0.000 0.476 225 V N 1.365 121.226 119.914 -0.089 0.000 2.261 225 V HA -0.230 3.857 4.120 -0.055 0.000 0.246 225 V C 2.576 178.608 176.094 -0.103 0.000 1.047 225 V CA 1.914 64.154 62.300 -0.100 0.000 1.015 225 V CB -0.977 30.785 31.823 -0.102 0.000 0.642 225 V HN 0.196 nan 8.190 nan 0.000 0.446 226 T N -0.034 114.471 114.554 -0.081 0.000 2.665 226 T HA -0.223 4.094 4.350 -0.055 0.000 0.268 226 T C 2.134 176.804 174.700 -0.049 0.000 1.035 226 T CA 2.080 64.149 62.100 -0.050 0.000 1.151 226 T CB -0.319 68.544 68.868 -0.008 0.000 0.862 226 T HN 0.495 nan 8.240 nan 0.000 0.438 227 S N 0.676 116.337 115.700 -0.066 0.000 2.368 227 S HA 0.003 4.441 4.470 -0.055 0.000 0.224 227 S C 2.455 176.802 174.600 -0.423 0.000 1.029 227 S CA 1.060 59.164 58.200 -0.160 0.000 0.988 227 S CB -0.859 62.251 63.200 -0.150 0.000 0.838 227 S HN 0.642 nan 8.310 nan 0.000 0.462 228 G N 1.820 110.431 108.800 -0.316 0.000 2.421 228 G HA2 -0.151 3.776 3.960 -0.055 0.000 0.216 228 G HA3 -0.151 3.776 3.960 -0.055 0.000 0.216 228 G C 1.273 176.020 174.900 -0.256 0.000 1.171 228 G CA 0.691 45.605 45.100 -0.309 0.000 0.775 228 G HN 0.338 nan 8.290 nan 0.000 0.543 229 L N -0.057 121.048 121.223 -0.196 0.000 2.093 229 L HA 0.082 4.389 4.340 -0.055 0.000 0.208 229 L C 2.663 179.437 176.870 -0.159 0.000 1.085 229 L CA 0.979 55.708 54.840 -0.185 0.000 0.755 229 L CB -0.937 41.019 42.059 -0.172 0.000 0.904 229 L HN 0.238 nan 8.230 nan 0.000 0.435 230 L N -1.089 120.068 121.223 -0.110 0.000 1.994 230 L HA -0.184 4.123 4.340 -0.055 0.000 0.208 230 L C 2.348 179.211 176.870 -0.011 0.000 1.071 230 L CA 1.494 56.319 54.840 -0.026 0.000 0.745 230 L CB -0.718 41.393 42.059 0.088 0.000 0.892 230 L HN 0.221 nan 8.230 nan 0.000 0.431 231 L N -1.110 120.069 121.223 -0.073 0.000 2.042 231 L HA -0.176 4.131 4.340 -0.055 0.000 0.210 231 L C 2.386 179.212 176.870 -0.073 0.000 1.076 231 L CA 1.868 56.683 54.840 -0.042 0.000 0.749 231 L CB -0.797 41.103 42.059 -0.265 0.000 0.893 231 L HN 0.142 nan 8.230 nan 0.000 0.432 232 V N -0.050 119.785 119.914 -0.131 0.000 2.261 232 V HA -0.302 3.786 4.120 -0.055 0.000 0.246 232 V C 2.695 178.730 176.094 -0.099 0.000 1.047 232 V CA 2.017 64.242 62.300 -0.126 0.000 1.015 232 V CB -0.708 31.020 31.823 -0.158 0.000 0.642 232 V HN 0.450 nan 8.190 nan 0.000 0.446 233 K N -0.170 120.166 120.400 -0.106 0.000 2.032 233 K HA -0.165 4.123 4.320 -0.055 0.000 0.209 233 K C 2.141 178.715 176.600 -0.044 0.000 1.048 233 K CA 1.528 57.766 56.287 -0.082 0.000 0.927 233 K CB -0.603 31.843 32.500 -0.091 0.000 0.712 233 K HN 0.378 nan 8.250 nan 0.000 0.441 234 L N 0.935 122.143 121.223 -0.026 0.000 2.017 234 L HA -0.181 4.126 4.340 -0.055 0.000 0.208 234 L C 2.504 179.367 176.870 -0.011 0.000 1.073 234 L CA 1.030 55.865 54.840 -0.008 0.000 0.745 234 L CB -0.497 41.574 42.059 0.021 0.000 0.894 234 L HN 0.134 nan 8.230 nan 0.000 0.432 235 L N -0.714 120.498 121.223 -0.017 0.000 2.191 235 L HA -0.216 4.091 4.340 -0.055 0.000 0.212 235 L C 2.328 179.181 176.870 -0.029 0.000 1.103 235 L CA 1.097 55.923 54.840 -0.024 0.000 0.769 235 L CB -0.389 41.644 42.059 -0.044 0.000 0.908 235 L HN 0.396 nan 8.230 nan 0.000 0.438 236 Q N -0.470 119.310 119.800 -0.034 0.000 2.444 236 Q HA 0.054 4.362 4.340 -0.055 0.000 0.206 236 Q C 1.356 177.345 176.000 -0.018 0.000 0.948 236 Q CA 0.573 56.358 55.803 -0.029 0.000 0.946 236 Q CB 0.454 29.171 28.738 -0.035 0.000 1.027 236 Q HN 0.615 nan 8.270 nan 0.000 0.513 237 G N 0.414 109.205 108.800 -0.015 0.000 2.176 237 G HA2 -0.260 3.667 3.960 -0.055 0.000 0.232 237 G HA3 -0.260 3.667 3.960 -0.055 0.000 0.232 237 G C 0.222 175.115 174.900 -0.013 0.000 0.986 237 G CA -0.130 44.964 45.100 -0.010 0.000 0.643 237 G HN 0.498 nan 8.290 nan 0.000 0.522 238 A N 0.908 123.717 122.820 -0.018 0.000 2.462 238 A HA 0.641 4.928 4.320 -0.055 0.000 0.243 238 A C 1.198 178.758 177.584 -0.041 0.000 1.076 238 A CA 1.188 53.211 52.037 -0.024 0.000 0.773 238 A CB 0.074 19.061 19.000 -0.022 0.000 1.010 238 A HN 1.813 nan 8.150 nan 0.000 0.493 239 T N 0.770 115.288 114.554 -0.060 0.000 2.813 239 T HA 0.314 4.631 4.350 -0.055 0.000 0.297 239 T C 1.355 175.960 174.700 -0.157 0.000 1.036 239 T CA -0.236 61.810 62.100 -0.089 0.000 1.044 239 T CB 0.221 69.025 68.868 -0.106 0.000 0.993 239 T HN 0.422 nan 8.240 nan 0.000 0.535 240 L N 0.432 121.538 121.223 -0.196 0.000 2.013 240 L HA -0.209 4.098 4.340 -0.055 0.000 0.212 240 L C 3.218 179.773 176.870 -0.524 0.000 1.073 240 L CA 2.113 56.782 54.840 -0.285 0.000 0.753 240 L CB -0.680 41.232 42.059 -0.245 0.000 0.890 240 L HN 0.879 nan 8.230 nan 0.000 0.432 241 Q N 0.341 119.628 119.800 -0.855 0.000 2.020 241 Q HA -0.250 4.057 4.340 -0.055 0.000 0.202 241 Q C 2.041 177.821 176.000 -0.367 0.000 0.982 241 Q CA 1.903 57.147 55.803 -0.931 0.000 0.838 241 Q CB -0.037 28.006 28.738 -1.158 0.000 0.899 241 Q HN 0.496 nan 8.270 nan 0.000 0.423 242 E N 0.212 120.270 120.200 -0.235 0.000 2.085 242 E HA -0.228 4.089 4.350 -0.055 0.000 0.194 242 E C 1.957 178.542 176.600 -0.025 0.000 0.994 242 E CA 1.059 57.410 56.400 -0.082 0.000 0.801 242 E CB -0.201 29.468 29.700 -0.052 0.000 0.743 242 E HN 0.524 nan 8.360 nan 0.000 0.453 243 A N 1.137 123.916 122.820 -0.068 0.000 1.858 243 A HA -0.179 4.109 4.320 -0.055 0.000 0.216 243 A C 2.177 179.753 177.584 -0.014 0.000 1.190 243 A CA 1.145 53.160 52.037 -0.036 0.000 0.617 243 A CB -0.647 18.320 19.000 -0.055 0.000 0.827 243 A HN 0.219 nan 8.150 nan 0.000 0.443 244 L N -0.045 121.147 121.223 -0.052 0.000 2.046 244 L HA -0.162 4.145 4.340 -0.055 0.000 0.208 244 L C 2.235 179.128 176.870 0.038 0.000 1.077 244 L CA 2.464 57.295 54.840 -0.015 0.000 0.747 244 L CB -0.638 41.392 42.059 -0.049 0.000 0.896 244 L HN 0.539 nan 8.230 nan 0.000 0.432 245 E N -1.785 118.441 120.200 0.043 0.000 2.072 245 E HA -0.262 4.055 4.350 -0.055 0.000 0.191 245 E C 2.078 178.791 176.600 0.189 0.000 0.985 245 E CA 1.237 57.706 56.400 0.115 0.000 0.801 245 E CB -0.181 29.589 29.700 0.118 0.000 0.750 245 E HN 0.694 nan 8.360 nan 0.000 0.452 246 H N -0.304 118.796 119.070 0.050 0.000 2.357 246 H HA -0.086 4.437 4.556 -0.055 0.000 0.301 246 H C 2.083 177.443 175.328 0.054 0.000 1.082 246 H CA 1.082 57.163 56.048 0.055 0.000 1.342 246 H CB 0.284 30.057 29.762 0.019 0.000 1.389 246 H HN -0.026 nan 8.280 nan 0.000 0.511 247 V N 0.298 120.307 119.914 0.159 0.000 2.343 247 V HA -0.266 3.821 4.120 -0.055 0.000 0.247 247 V C 2.395 178.539 176.094 0.084 0.000 1.051 247 V CA 2.223 64.554 62.300 0.053 0.000 1.036 247 V CB -0.598 31.223 31.823 -0.003 0.000 0.654 247 V HN 0.582 nan 8.190 nan 0.000 0.451 248 T N 0.285 114.899 114.554 0.100 0.000 2.708 248 T HA -0.159 4.158 4.350 -0.055 0.000 0.266 248 T C 2.042 176.835 174.700 0.155 0.000 1.037 248 T CA 1.661 63.798 62.100 0.062 0.000 1.146 248 T CB -0.420 68.469 68.868 0.035 0.000 0.865 248 T HN 0.572 nan 8.240 nan 0.000 0.435 249 A N 1.452 124.465 122.820 0.322 0.000 1.873 249 A HA 0.205 4.492 4.320 -0.055 0.000 0.215 249 A C 2.665 180.455 177.584 0.344 0.000 1.186 249 A CA 1.793 54.108 52.037 0.464 0.000 0.616 249 A CB -1.180 18.038 19.000 0.363 0.000 0.823 249 A HN 0.494 nan 8.150 nan 0.000 0.442 250 A N -0.471 122.511 122.820 0.270 0.000 1.883 250 A HA -0.072 4.215 4.320 -0.055 0.000 0.217 250 A C 2.240 179.892 177.584 0.114 0.000 1.186 250 A CA 1.993 54.149 52.037 0.198 0.000 0.624 250 A CB -1.086 18.023 19.000 0.182 0.000 0.822 250 A HN 0.431 nan 8.150 nan 0.000 0.444 251 V N -1.460 118.492 119.914 0.064 0.000 2.343 251 V HA -0.275 3.812 4.120 -0.055 0.000 0.247 251 V C 2.351 178.441 176.094 -0.007 0.000 1.051 251 V CA 2.123 64.409 62.300 -0.023 0.000 1.036 251 V CB -1.017 30.740 31.823 -0.109 0.000 0.654 251 V HN 0.704 nan 8.190 nan 0.000 0.451 252 Y N 1.284 121.544 120.300 -0.068 0.000 2.165 252 Y HA -0.222 4.294 4.550 -0.057 0.000 0.286 252 Y C 2.615 178.512 175.900 -0.005 0.000 1.155 252 Y CA 1.881 59.942 58.100 -0.066 0.000 1.164 252 Y CB -0.195 38.276 38.460 0.017 0.000 0.978 252 Y HN 0.253 nan 8.280 nan 0.000 0.513 253 E N 0.456 120.705 120.200 0.081 0.000 2.070 253 E HA -0.247 4.070 4.350 -0.055 0.000 0.197 253 E C 2.372 178.940 176.600 -0.053 0.000 1.004 253 E CA 1.936 58.356 56.400 0.033 0.000 0.805 253 E CB -0.610 29.174 29.700 0.140 0.000 0.744 253 E HN 0.609 nan 8.360 nan 0.000 0.451 254 I N 0.266 120.813 120.570 -0.038 0.000 2.286 254 I HA -0.290 3.847 4.170 -0.055 0.000 0.248 254 I C 2.468 178.542 176.117 -0.071 0.000 1.115 254 I CA 0.773 62.041 61.300 -0.052 0.000 1.392 254 I CB -0.197 37.764 38.000 -0.065 0.000 1.065 254 I HN 0.094 nan 8.210 nan 0.000 0.418 255 M N 0.554 120.082 119.600 -0.119 0.000 2.065 255 M HA -0.174 4.273 4.480 -0.055 0.000 0.259 255 M C 2.396 178.642 176.300 -0.090 0.000 1.071 255 M CA 2.124 57.377 55.300 -0.079 0.000 1.109 255 M CB -0.576 31.918 32.600 -0.176 0.000 1.313 255 M HN 0.266 nan 8.290 nan 0.000 0.408 256 V N -3.365 116.351 119.914 -0.330 0.000 2.407 256 V HA -0.220 3.867 4.120 -0.055 0.000 0.248 256 V C 1.948 177.980 176.094 -0.103 0.000 1.055 256 V CA 2.336 64.472 62.300 -0.274 0.000 1.049 256 V CB -1.897 29.701 31.823 -0.376 0.000 0.662 256 V HN 0.490 nan 8.190 nan 0.000 0.455 257 T N 0.806 115.323 114.554 -0.061 0.000 2.708 257 T HA -0.156 4.161 4.350 -0.055 0.000 0.266 257 T C 1.969 176.685 174.700 0.026 0.000 1.037 257 T CA 2.369 64.463 62.100 -0.010 0.000 1.146 257 T CB -0.719 68.147 68.868 -0.002 0.000 0.865 257 T HN 0.677 nan 8.240 nan 0.000 0.435 258 T N 1.604 116.196 114.554 0.062 0.000 2.737 258 T HA -0.134 4.183 4.350 -0.055 0.000 0.269 258 T C 1.934 176.767 174.700 0.221 0.000 1.040 258 T CA 1.410 63.598 62.100 0.147 0.000 1.142 258 T CB -0.161 68.819 68.868 0.187 0.000 0.861 258 T HN 0.405 nan 8.240 nan 0.000 0.456 259 K N 0.768 121.257 120.400 0.148 0.000 2.167 259 K HA 0.157 4.444 4.320 -0.055 0.000 0.203 259 K C 2.499 179.074 176.600 -0.042 0.000 1.052 259 K CA 0.826 57.078 56.287 -0.058 0.000 0.956 259 K CB -0.226 32.017 32.500 -0.428 0.000 0.735 259 K HN 0.266 nan 8.250 nan 0.000 0.451 260 A N 0.950 123.754 122.820 -0.026 0.000 1.969 260 A HA -0.098 4.189 4.320 -0.055 0.000 0.218 260 A C 1.879 179.471 177.584 0.013 0.000 1.169 260 A CA 1.298 53.327 52.037 -0.014 0.000 0.635 260 A CB -0.357 18.637 19.000 -0.009 0.000 0.810 260 A HN 0.341 nan 8.150 nan 0.000 0.445 261 M N -0.970 118.651 119.600 0.036 0.000 2.618 261 M HA 0.035 4.482 4.480 -0.055 0.000 0.240 261 M C -0.096 176.245 176.300 0.068 0.000 1.123 261 M CA 0.300 55.629 55.300 0.049 0.000 1.060 261 M CB -0.001 32.632 32.600 0.054 0.000 1.535 261 M HN 0.436 nan 8.290 nan 0.000 0.507 262 Q N 1.034 120.877 119.800 0.072 0.000 2.451 262 Q HA -0.167 4.140 4.340 -0.055 0.000 0.305 262 Q C -0.668 175.418 176.000 0.143 0.000 1.345 262 Q CA 0.628 56.486 55.803 0.092 0.000 0.854 262 Q CB -1.267 27.508 28.738 0.061 0.000 1.162 262 Q HN 0.462 nan 8.270 nan 0.000 0.440 263 E N -0.712 119.602 120.200 0.189 0.000 2.221 263 E HA 0.171 4.489 4.350 -0.055 0.000 0.268 263 E C -0.147 176.630 176.600 0.295 0.000 0.933 263 E CA -0.461 56.066 56.400 0.213 0.000 0.809 263 E CB 0.971 30.763 29.700 0.154 0.000 1.190 263 E HN 0.242 nan 8.360 nan 0.000 0.406 264 Y N 1.612 121.983 120.300 0.117 0.000 2.389 264 Y HA 0.105 4.609 4.550 -0.077 0.000 0.292 264 Y C 0.424 176.331 175.900 0.012 0.000 1.117 264 Y CA 0.698 58.829 58.100 0.053 0.000 1.195 264 Y CB 0.662 39.151 38.460 0.050 0.000 1.076 264 Y HN 0.311 nan 8.280 nan 0.000 0.548 265 E N 1.767 121.954 120.200 -0.021 0.000 2.289 265 E HA 0.109 4.427 4.350 -0.055 0.000 0.278 265 E C -0.845 175.726 176.600 -0.047 0.000 1.032 265 E CA -0.610 55.734 56.400 -0.094 0.000 0.854 265 E CB 1.544 31.258 29.700 0.023 0.000 1.046 265 E HN 0.202 nan 8.360 nan 0.000 0.409 266 L N 3.817 124.981 121.223 -0.098 0.000 2.559 266 L HA -0.125 4.182 4.340 -0.055 0.000 0.274 266 L C 0.650 177.466 176.870 -0.090 0.000 1.205 266 L CA 0.701 55.469 54.840 -0.120 0.000 0.907 266 L CB 0.216 42.177 42.059 -0.163 0.000 1.153 266 L HN 0.292 nan 8.230 nan 0.000 0.490 267 Q N 4.883 124.637 119.800 -0.078 0.000 3.247 267 Q HA 0.061 4.368 4.340 -0.055 0.000 0.326 267 Q C 1.414 177.335 176.000 -0.132 0.000 1.402 267 Q CA 0.128 55.883 55.803 -0.081 0.000 0.994 267 Q CB 0.022 28.750 28.738 -0.018 0.000 1.647 267 Q HN 0.782 nan 8.270 nan 0.000 0.523 268 V N -2.525 117.226 119.914 -0.272 0.000 2.392 268 V HA -0.221 3.866 4.120 -0.055 0.000 0.249 268 V C 1.818 177.889 176.094 -0.039 0.000 1.059 268 V CA 1.462 63.661 62.300 -0.168 0.000 1.051 268 V CB -0.850 30.818 31.823 -0.259 0.000 0.658 268 V HN 0.251 nan 8.190 nan 0.000 0.455 269 V N 1.156 120.949 119.914 -0.202 0.000 2.283 269 V HA -0.083 4.004 4.120 -0.055 0.000 0.243 269 V C 3.136 179.200 176.094 -0.050 0.000 1.039 269 V CA 2.083 64.246 62.300 -0.229 0.000 1.016 269 V CB -1.361 30.241 31.823 -0.370 0.000 0.650 269 V HN 0.626 nan 8.190 nan 0.000 0.449 270 A N 0.026 122.819 122.820 -0.046 0.000 1.978 270 A HA -0.064 4.223 4.320 -0.055 0.000 0.220 270 A C 2.094 179.691 177.584 0.022 0.000 1.170 270 A CA 1.986 54.018 52.037 -0.007 0.000 0.636 270 A CB -0.547 18.449 19.000 -0.006 0.000 0.810 270 A HN 0.636 nan 8.150 nan 0.000 0.448 271 A N -0.110 122.727 122.820 0.028 0.000 2.379 271 A HA 0.228 4.515 4.320 -0.055 0.000 0.236 271 A C 1.764 179.393 177.584 0.076 0.000 1.272 271 A CA 0.633 52.696 52.037 0.043 0.000 0.886 271 A CB -0.548 18.465 19.000 0.022 0.000 0.962 271 A HN 0.759 nan 8.150 nan 0.000 0.504 272 Q N 0.144 120.020 119.800 0.126 0.000 2.152 272 Q HA -0.263 4.044 4.340 -0.055 0.000 0.206 272 Q C 0.527 176.579 176.000 0.088 0.000 0.985 272 Q CA 1.965 57.870 55.803 0.169 0.000 0.863 272 Q CB -0.527 28.415 28.738 0.340 0.000 0.904 272 Q HN 0.404 nan 8.270 nan 0.000 0.422 273 D N 0.615 121.059 120.400 0.073 0.000 2.269 273 D HA -0.054 4.553 4.640 -0.055 0.000 0.208 273 D C 1.401 177.729 176.300 0.047 0.000 0.963 273 D CA 0.850 54.880 54.000 0.050 0.000 0.864 273 D CB -0.012 40.812 40.800 0.040 0.000 0.936 273 D HN 0.342 nan 8.370 nan 0.000 0.505 274 R N -0.350 120.186 120.500 0.058 0.000 2.317 274 R HA 0.285 4.592 4.340 -0.055 0.000 0.208 274 R C 1.822 178.179 176.300 0.095 0.000 0.914 274 R CA -0.084 56.059 56.100 0.071 0.000 1.060 274 R CB 0.424 30.773 30.300 0.082 0.000 1.015 274 R HN 0.187 nan 8.270 nan 0.000 0.498 275 I N -0.168 120.453 120.570 0.084 0.000 2.494 275 I HA -0.084 4.053 4.170 -0.055 0.000 0.250 275 I C 2.266 178.480 176.117 0.163 0.000 1.112 275 I CA 0.761 62.117 61.300 0.094 0.000 1.438 275 I CB -0.010 38.002 38.000 0.020 0.000 1.111 275 I HN 0.138 nan 8.210 nan 0.000 0.431 276 A N 0.447 123.325 122.820 0.097 0.000 1.897 276 A HA -0.032 4.256 4.320 -0.055 0.000 0.215 276 A C 1.141 178.782 177.584 0.094 0.000 1.181 276 A CA 1.144 53.246 52.037 0.109 0.000 0.620 276 A CB -0.037 18.983 19.000 0.033 0.000 0.821 276 A HN 0.263 nan 8.150 nan 0.000 0.443 277 K N 0.556 120.979 120.400 0.038 0.000 2.752 277 K HA 0.277 4.564 4.320 -0.055 0.000 0.199 277 K C -3.021 173.574 176.600 -0.009 0.000 1.069 277 K CA -1.892 54.379 56.287 -0.027 0.000 1.033 277 K CB 1.799 34.284 32.500 -0.025 0.000 1.229 277 K HN 0.231 nan 8.250 nan 0.000 0.572 278 P HA 0.003 nan 4.420 nan 0.000 0.269 278 P C -0.228 177.087 177.300 0.025 0.000 1.215 278 P CA 0.141 63.279 63.100 0.064 0.000 0.780 278 P CB 0.996 32.772 31.700 0.126 0.000 0.898 279 E N -0.680 119.540 120.200 0.034 0.000 2.415 279 E HA 0.015 4.332 4.350 -0.055 0.000 0.197 279 E C 0.394 176.895 176.600 -0.165 0.000 1.007 279 E CA 0.121 56.473 56.400 -0.079 0.000 0.890 279 E CB 0.045 29.672 29.700 -0.121 0.000 0.891 279 E HN 0.560 nan 8.360 nan 0.000 0.496 280 H N -0.313 118.754 119.070 -0.006 0.000 2.511 280 H HA 0.145 4.670 4.556 -0.052 0.000 0.346 280 H C -1.161 174.013 175.328 -0.255 0.000 1.128 280 H CA -0.076 55.877 56.048 -0.157 0.000 1.342 280 H CB 0.926 30.612 29.762 -0.127 0.000 1.470 280 H HN 0.100 nan 8.280 nan 0.000 0.546 281 Y N 2.916 122.941 120.300 -0.458 0.000 2.341 281 Y HA 0.354 4.872 4.550 -0.053 0.000 0.338 281 Y C -1.634 173.894 175.900 -0.621 0.000 0.965 281 Y CA -0.776 57.092 58.100 -0.386 0.000 1.108 281 Y CB 0.748 39.083 38.460 -0.207 0.000 1.180 281 Y HN 0.391 nan 8.280 nan 0.000 0.458 282 F N 3.948 123.572 119.950 -0.544 0.000 2.529 282 F HA 0.371 4.868 4.527 -0.050 0.000 0.320 282 F C 0.042 175.421 175.800 -0.702 0.000 1.118 282 F CA -0.954 56.708 58.000 -0.563 0.000 0.915 282 F CB 2.150 41.002 39.000 -0.246 0.000 1.161 282 F HN 0.400 nan 8.300 nan 0.000 0.445 283 S N 2.540 117.983 115.700 -0.427 0.000 2.499 283 S HA 0.788 5.226 4.470 -0.055 0.000 0.279 283 S C -0.204 174.432 174.600 0.061 0.000 1.219 283 S CA -0.535 57.554 58.200 -0.185 0.000 1.062 283 S CB 0.691 63.837 63.200 -0.090 0.000 0.978 283 S HN 0.747 nan 8.310 nan 0.000 0.489 284 A N 3.890 126.804 122.820 0.157 0.000 2.286 284 A HA 0.685 4.972 4.320 -0.055 0.000 0.286 284 A C -0.001 177.814 177.584 0.385 0.000 1.097 284 A CA -0.485 51.718 52.037 0.277 0.000 0.821 284 A CB 0.509 19.676 19.000 0.278 0.000 1.076 284 A HN 0.771 nan 8.150 nan 0.000 0.490 285 T N 1.637 116.436 114.554 0.408 0.000 2.840 285 T HA 0.338 4.655 4.350 -0.055 0.000 0.287 285 T C -0.346 174.403 174.700 0.081 0.000 0.991 285 T CA -0.533 61.713 62.100 0.243 0.000 0.964 285 T CB 1.034 69.998 68.868 0.159 0.000 0.954 285 T HN 0.631 nan 8.240 nan 0.000 0.438 286 K N 4.803 125.003 120.400 -0.333 0.000 2.338 286 K HA 0.354 4.641 4.320 -0.055 0.000 0.290 286 K C 0.082 176.441 176.600 -0.401 0.000 1.069 286 K CA -0.400 55.356 56.287 -0.884 0.000 0.941 286 K CB 0.190 31.902 32.500 -1.312 0.000 1.023 286 K HN 0.524 nan 8.250 nan 0.000 0.477 287 L N 0.000 121.059 121.223 -0.273 0.000 2.949 287 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 287 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 287 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502