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_A 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 M N 2.635 122.233 119.600 -0.002 0.000 2.252 2 M HA 0.125 4.600 4.480 -0.008 0.000 0.329 2 M C 0.610 176.895 176.300 -0.024 0.000 1.101 2 M CA 0.466 55.759 55.300 -0.012 0.000 1.117 2 M CB 0.444 33.042 32.600 -0.003 0.000 1.563 2 M HN 0.264 nan 8.290 nan 0.000 0.445 3 K N 2.829 123.200 120.400 -0.048 0.000 2.143 3 K HA 0.343 4.658 4.320 -0.008 0.000 0.272 3 K C -0.744 175.777 176.600 -0.132 0.000 1.001 3 K CA -0.331 55.907 56.287 -0.081 0.000 0.915 3 K CB 0.616 33.066 32.500 -0.084 0.000 1.047 3 K HN 0.568 nan 8.250 nan 0.000 0.458 4 N N 2.753 121.327 118.700 -0.211 0.000 2.372 4 N HA 0.426 5.161 4.740 -0.008 0.000 0.285 4 N C -0.503 174.634 175.510 -0.621 0.000 1.008 4 N CA -0.473 52.317 53.050 -0.434 0.000 0.880 4 N CB 1.676 39.897 38.487 -0.443 0.000 1.239 4 N HN 0.359 nan 8.380 nan 0.000 0.484 5 I N 1.893 122.051 120.570 -0.687 0.000 2.418 5 I HA 0.198 4.363 4.170 -0.008 0.000 0.287 5 I C -0.589 175.192 176.117 -0.561 0.000 1.008 5 I CA -0.871 60.118 61.300 -0.520 0.000 1.104 5 I CB 2.072 39.893 38.000 -0.299 0.000 1.264 5 I HN 0.231 nan 8.210 nan 0.000 0.438 6 L N 7.591 128.557 121.223 -0.428 0.000 2.295 6 L HA 0.633 4.968 4.340 -0.008 0.000 0.288 6 L C 0.082 176.925 176.870 -0.045 0.000 1.079 6 L CA 0.048 54.800 54.840 -0.147 0.000 0.830 6 L CB 0.508 42.562 42.059 -0.007 0.000 1.200 6 L HN 0.661 nan 8.230 nan 0.000 0.438 7 A N 6.835 129.648 122.820 -0.011 0.000 2.256 7 A HA 0.659 4.974 4.320 -0.008 0.000 0.317 7 A C -0.706 176.905 177.584 0.044 0.000 1.318 7 A CA -0.563 51.475 52.037 0.002 0.000 0.894 7 A CB 0.047 19.024 19.000 -0.038 0.000 1.165 7 A HN 0.523 nan 8.150 nan 0.000 0.525 8 I N 3.343 123.953 120.570 0.067 0.000 2.310 8 I HA 0.388 4.553 4.170 -0.008 0.000 0.287 8 I C 0.268 176.437 176.117 0.086 0.000 1.073 8 I CA -0.218 61.127 61.300 0.074 0.000 1.216 8 I CB -0.750 37.293 38.000 0.073 0.000 1.415 8 I HN 0.887 nan 8.210 nan 0.000 0.480 9 Q N 3.322 123.166 119.800 0.073 0.000 2.869 9 Q HA 0.507 4.842 4.340 -0.008 0.000 0.322 9 Q C -0.750 175.281 176.000 0.052 0.000 0.832 9 Q CA -1.037 54.821 55.803 0.093 0.000 0.791 9 Q CB 0.983 29.777 28.738 0.093 0.000 1.412 9 Q HN 0.400 nan 8.270 nan 0.000 0.483 10 S N -0.073 115.639 115.700 0.020 0.000 2.580 10 S HA 0.244 4.709 4.470 -0.008 0.000 0.266 10 S C -0.450 174.123 174.600 -0.044 0.000 1.354 10 S CA 0.043 58.171 58.200 -0.120 0.000 1.008 10 S CB 0.285 63.241 63.200 -0.406 0.000 0.898 10 S HN 0.722 nan 8.310 nan 0.000 0.555 11 H N -0.254 118.699 119.070 -0.196 0.000 2.759 11 H HA 0.584 5.136 4.556 -0.006 0.000 0.354 11 H C -1.005 174.256 175.328 -0.111 0.000 1.074 11 H CA -0.748 55.231 56.048 -0.115 0.000 1.226 11 H CB 1.371 31.092 29.762 -0.068 0.000 1.648 11 H HN 0.748 nan 8.280 nan 0.000 0.529 12 V N 3.434 123.015 119.914 -0.555 0.000 2.555 12 V HA 0.404 4.519 4.120 -0.008 0.000 0.302 12 V C 0.469 176.201 176.094 -0.603 0.000 1.038 12 V CA -0.739 61.308 62.300 -0.421 0.000 0.887 12 V CB 1.052 32.777 31.823 -0.165 0.000 0.991 12 V HN 0.638 nan 8.190 nan 0.000 0.434 13 V N 2.515 122.199 119.914 -0.383 0.000 2.346 13 V HA -0.036 4.079 4.120 -0.008 0.000 0.244 13 V C 0.735 176.759 176.094 -0.116 0.000 1.037 13 V CA 1.582 63.750 62.300 -0.220 0.000 1.029 13 V CB -0.471 31.314 31.823 -0.063 0.000 0.663 13 V HN 0.898 nan 8.190 nan 0.000 0.454 14 Y N 0.183 120.363 120.300 -0.201 0.000 2.342 14 Y HA 0.587 5.132 4.550 -0.009 0.000 0.334 14 Y C 0.467 176.218 175.900 -0.249 0.000 1.067 14 Y CA 0.077 58.055 58.100 -0.203 0.000 1.128 14 Y CB 0.988 39.334 38.460 -0.189 0.000 1.200 14 Y HN 0.377 nan 8.280 nan 0.000 0.464 15 G N 3.709 111.945 108.800 -0.940 0.000 2.698 15 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.225 15 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.225 15 G C -1.681 172.717 174.900 -0.836 0.000 1.345 15 G CA -0.629 44.030 45.100 -0.735 0.000 0.871 15 G HN 0.958 nan 8.290 nan 0.000 0.540 16 H N -0.173 118.854 119.070 -0.071 0.000 2.667 16 H HA 0.790 5.341 4.556 -0.009 0.000 0.353 16 H C 0.345 175.643 175.328 -0.050 0.000 1.072 16 H CA 0.320 56.327 56.048 -0.068 0.000 1.214 16 H CB 1.486 31.190 29.762 -0.097 0.000 1.600 16 H HN 1.908 nan 8.280 nan 0.000 0.527 17 A N 1.322 124.162 122.820 0.034 0.000 2.586 17 A HA 0.529 4.844 4.320 -0.008 0.000 0.298 17 A C 0.431 177.979 177.584 -0.059 0.000 1.013 17 A CA 0.121 52.125 52.037 -0.055 0.000 0.707 17 A CB 0.637 19.577 19.000 -0.100 0.000 1.276 17 A HN 1.179 nan 8.150 nan 0.000 0.414 18 G N 1.864 110.623 108.800 -0.067 0.000 2.574 18 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.286 18 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.286 18 G C 0.793 175.693 174.900 0.000 0.000 1.212 18 G CA 0.799 45.876 45.100 -0.039 0.000 0.979 18 G HN 1.342 nan 8.290 nan 0.000 0.557 19 N N 0.714 119.428 118.700 0.024 0.000 2.289 19 N HA -0.058 4.677 4.740 -0.008 0.000 0.184 19 N C 2.433 177.998 175.510 0.092 0.000 1.016 19 N CA 1.553 54.630 53.050 0.046 0.000 0.872 19 N CB -0.355 38.164 38.487 0.053 0.000 0.973 19 N HN 0.445 nan 8.380 nan 0.000 0.433 20 S N -0.101 115.675 115.700 0.128 0.000 2.515 20 S HA 0.091 4.556 4.470 -0.008 0.000 0.231 20 S C 1.745 176.489 174.600 0.241 0.000 0.987 20 S CA 0.703 59.017 58.200 0.191 0.000 0.936 20 S CB 0.195 63.464 63.200 0.115 0.000 0.766 20 S HN 0.478 nan 8.310 nan 0.000 0.528 21 A N 0.618 123.511 122.820 0.121 0.000 2.013 21 A HA 0.664 4.979 4.320 -0.008 0.000 0.204 21 A C 2.052 179.634 177.584 -0.003 0.000 1.262 21 A CA 0.672 52.743 52.037 0.057 0.000 0.800 21 A CB -0.504 18.502 19.000 0.011 0.000 0.909 21 A HN 0.430 nan 8.150 nan 0.000 0.472 22 A N -0.277 122.541 122.820 -0.004 0.000 1.984 22 A HA 0.040 4.354 4.320 -0.008 0.000 0.214 22 A C 1.950 179.515 177.584 -0.032 0.000 1.173 22 A CA 1.306 53.318 52.037 -0.042 0.000 0.673 22 A CB -0.344 18.613 19.000 -0.072 0.000 0.830 22 A HN 0.457 nan 8.150 nan 0.000 0.453 23 E N -0.096 120.112 120.200 0.014 0.000 2.049 23 E HA -0.255 4.090 4.350 -0.008 0.000 0.198 23 E C 1.816 178.430 176.600 0.023 0.000 1.007 23 E CA 1.747 58.159 56.400 0.020 0.000 0.809 23 E CB -0.453 29.283 29.700 0.060 0.000 0.749 23 E HN 0.547 nan 8.360 nan 0.000 0.450 24 F N 1.463 121.386 119.950 -0.045 0.000 2.075 24 F HA -0.086 4.434 4.527 -0.011 0.000 0.297 24 F C -0.847 174.912 175.800 -0.069 0.000 1.113 24 F CA 1.692 59.660 58.000 -0.053 0.000 1.218 24 F CB -1.004 37.955 39.000 -0.068 0.000 0.984 24 F HN 0.147 nan 8.300 nan 0.000 0.472 25 P HA -0.189 nan 4.420 nan 0.000 0.216 25 P C 1.756 178.899 177.300 -0.262 0.000 1.150 25 P CA 1.935 64.893 63.100 -0.236 0.000 0.837 25 P CB -0.138 31.495 31.700 -0.113 0.000 0.786 26 M N -1.734 117.743 119.600 -0.205 0.000 2.132 26 M HA -0.136 4.339 4.480 -0.008 0.000 0.263 26 M C 2.188 178.373 176.300 -0.192 0.000 1.065 26 M CA 1.776 56.965 55.300 -0.184 0.000 1.122 26 M CB -0.333 32.176 32.600 -0.153 0.000 1.365 26 M HN -0.178 nan 8.290 nan 0.000 0.411 27 R N -0.820 119.549 120.500 -0.219 0.000 2.115 27 R HA -0.026 4.309 4.340 -0.008 0.000 0.226 27 R C 2.243 178.384 176.300 -0.265 0.000 1.100 27 R CA 0.612 56.591 56.100 -0.201 0.000 0.980 27 R CB -0.178 30.023 30.300 -0.165 0.000 0.875 27 R HN 0.120 nan 8.270 nan 0.000 0.445 28 R N 1.083 121.324 120.500 -0.431 0.000 2.127 28 R HA -0.038 4.297 4.340 -0.008 0.000 0.238 28 R C 1.673 177.844 176.300 -0.214 0.000 1.134 28 R CA 1.222 57.073 56.100 -0.415 0.000 0.975 28 R CB -0.478 29.495 30.300 -0.544 0.000 0.865 28 R HN 0.257 nan 8.270 nan 0.000 0.447 29 L N -0.742 120.370 121.223 -0.186 0.000 2.612 29 L HA 0.155 4.490 4.340 -0.008 0.000 0.230 29 L C 0.802 177.620 176.870 -0.088 0.000 1.140 29 L CA 0.616 55.388 54.840 -0.113 0.000 0.896 29 L CB -0.017 41.961 42.059 -0.134 0.000 1.065 29 L HN 0.429 nan 8.230 nan 0.000 0.447 30 G N 0.155 108.895 108.800 -0.100 0.000 2.131 30 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.223 30 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.223 30 G C 0.157 175.017 174.900 -0.068 0.000 0.990 30 G CA 0.045 45.103 45.100 -0.071 0.000 0.671 30 G HN 0.486 nan 8.290 nan 0.000 0.521 31 A N -0.628 122.139 122.820 -0.089 0.000 2.330 31 A HA 0.820 5.135 4.320 -0.008 0.000 0.329 31 A C 0.008 177.547 177.584 -0.075 0.000 1.135 31 A CA -0.459 51.526 52.037 -0.087 0.000 0.817 31 A CB 0.890 19.822 19.000 -0.113 0.000 1.269 31 A HN 0.383 nan 8.150 nan 0.000 0.469 32 N N -0.755 117.906 118.700 -0.064 0.000 2.509 32 N HA 0.549 5.284 4.740 -0.008 0.000 0.287 32 N C -1.272 174.189 175.510 -0.082 0.000 1.121 32 N CA -0.296 52.748 53.050 -0.011 0.000 0.977 32 N CB 1.683 40.222 38.487 0.086 0.000 1.167 32 N HN 0.342 nan 8.380 nan 0.000 0.476 33 V N 2.121 122.040 119.914 0.008 0.000 2.577 33 V HA 0.314 4.429 4.120 -0.008 0.000 0.303 33 V C -1.125 175.092 176.094 0.204 0.000 1.042 33 V CA -0.784 61.503 62.300 -0.022 0.000 0.872 33 V CB 1.174 32.983 31.823 -0.023 0.000 0.998 33 V HN 0.680 nan 8.190 nan 0.000 0.423 34 W N 6.080 127.359 121.300 -0.036 0.000 2.288 34 W HA 0.484 5.145 4.660 0.002 0.000 0.325 34 W C -2.585 173.915 176.519 -0.031 0.000 1.019 34 W CA -3.422 53.903 57.345 -0.033 0.000 1.403 34 W CB 0.321 29.762 29.460 -0.032 0.000 1.226 34 W HN 0.313 nan 8.180 nan 0.000 0.391 35 P HA 0.106 nan 4.420 nan 0.000 0.291 35 P C -0.415 176.923 177.300 0.064 0.000 1.340 35 P CA -0.444 62.703 63.100 0.078 0.000 0.799 35 P CB 1.119 32.831 31.700 0.021 0.000 0.917 36 L N 4.600 125.868 121.223 0.076 0.000 2.352 36 L HA 0.324 4.659 4.340 -0.008 0.000 0.272 36 L C -0.347 176.561 176.870 0.063 0.000 1.109 36 L CA -0.483 54.399 54.840 0.069 0.000 0.952 36 L CB -1.075 41.026 42.059 0.069 0.000 1.314 36 L HN 0.177 nan 8.230 nan 0.000 0.427 37 N N 2.044 120.776 118.700 0.054 0.000 2.452 37 N HA 0.035 4.770 4.740 -0.008 0.000 0.266 37 N C 1.069 176.607 175.510 0.047 0.000 1.209 37 N CA 0.636 53.712 53.050 0.044 0.000 0.929 37 N CB 0.766 39.273 38.487 0.032 0.000 1.063 37 N HN 0.686 nan 8.380 nan 0.000 0.472 38 T N -1.278 113.290 114.554 0.024 0.000 3.085 38 T HA 0.048 4.393 4.350 -0.008 0.000 0.263 38 T C 0.695 175.362 174.700 -0.054 0.000 1.127 38 T CA 0.288 62.395 62.100 0.012 0.000 1.103 38 T CB -0.283 68.606 68.868 0.037 0.000 0.921 38 T HN 0.368 nan 8.240 nan 0.000 0.510 39 V N -2.669 117.160 119.914 -0.142 0.000 3.264 39 V HA 0.625 4.740 4.120 -0.008 0.000 0.294 39 V C -2.092 173.865 176.094 -0.229 0.000 1.429 39 V CA -1.354 60.769 62.300 -0.294 0.000 1.053 39 V CB 2.123 33.407 31.823 -0.898 0.000 1.128 39 V HN 0.196 nan 8.190 nan 0.000 0.452 40 Q N 1.502 121.232 119.800 -0.116 0.000 2.397 40 Q HA 0.617 4.952 4.340 -0.008 0.000 0.260 40 Q C -1.977 174.162 176.000 0.232 0.000 1.002 40 Q CA -0.414 55.416 55.803 0.045 0.000 0.716 40 Q CB 1.358 30.178 28.738 0.137 0.000 1.258 40 Q HN 0.785 nan 8.270 nan 0.000 0.477 41 F N 0.802 120.722 119.950 -0.050 0.000 2.507 41 F HA 0.233 4.755 4.527 -0.008 0.000 0.327 41 F C 1.699 177.461 175.800 -0.064 0.000 1.068 41 F CA -0.843 57.148 58.000 -0.016 0.000 0.965 41 F CB 1.993 40.938 39.000 -0.092 0.000 1.192 41 F HN 0.711 nan 8.300 nan 0.000 0.476 42 S N 1.049 116.854 115.700 0.176 0.000 2.382 42 S HA -0.113 4.352 4.470 -0.008 0.000 0.228 42 S C 0.251 174.850 174.600 -0.002 0.000 1.027 42 S CA 0.907 59.134 58.200 0.044 0.000 0.991 42 S CB -0.461 62.739 63.200 -0.000 0.000 0.823 42 S HN 0.792 nan 8.310 nan 0.000 0.469 43 N N 0.250 118.958 118.700 0.014 0.000 3.106 43 N HA 0.121 4.856 4.740 -0.008 0.000 0.253 43 N C -1.065 174.474 175.510 0.048 0.000 1.506 43 N CA -0.762 52.251 53.050 -0.063 0.000 0.876 43 N CB 0.499 38.737 38.487 -0.415 0.000 1.452 43 N HN 0.541 nan 8.380 nan 0.000 0.542 44 H N -1.711 117.440 119.070 0.135 0.000 2.615 44 H HA 0.120 4.671 4.556 -0.009 0.000 0.363 44 H C 0.858 176.204 175.328 0.030 0.000 1.148 44 H CA 0.431 56.496 56.048 0.029 0.000 1.401 44 H CB 0.814 30.584 29.762 0.013 0.000 1.461 44 H HN 0.767 nan 8.280 nan 0.000 0.588 45 T N -0.273 114.239 114.554 -0.071 0.000 3.025 45 T HA -0.170 4.175 4.350 -0.008 0.000 0.270 45 T C 1.310 176.156 174.700 0.244 0.000 1.126 45 T CA 1.144 63.061 62.100 -0.306 0.000 1.105 45 T CB -0.236 68.229 68.868 -0.671 0.000 0.884 45 T HN 0.708 nan 8.240 nan 0.000 0.522 46 Q N -0.666 119.426 119.800 0.487 0.000 2.444 46 Q HA 0.107 4.442 4.340 -0.008 0.000 0.206 46 Q C 0.711 176.915 176.000 0.339 0.000 0.948 46 Q CA 0.294 56.325 55.803 0.380 0.000 0.946 46 Q CB -0.154 28.721 28.738 0.230 0.000 1.027 46 Q HN 0.703 nan 8.270 nan 0.000 0.513 47 Y N -0.659 119.815 120.300 0.289 0.000 2.546 47 Y HA 0.032 4.577 4.550 -0.008 0.000 0.287 47 Y C 1.807 177.804 175.900 0.162 0.000 1.158 47 Y CA 0.844 59.039 58.100 0.157 0.000 1.307 47 Y CB 0.447 38.941 38.460 0.057 0.000 1.036 47 Y HN 0.269 nan 8.280 nan 0.000 0.532 48 G N 0.386 109.422 108.800 0.392 0.000 2.225 48 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.254 48 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.254 48 G C 0.170 175.239 174.900 0.283 0.000 0.988 48 G CA 0.442 45.728 45.100 0.310 0.000 0.625 48 G HN 0.443 nan 8.290 nan 0.000 0.527 49 K N -1.548 119.063 120.400 0.352 0.000 2.551 49 K HA 0.702 5.017 4.320 -0.008 0.000 0.269 49 K C -0.750 176.016 176.600 0.276 0.000 0.949 49 K CA -0.850 55.499 56.287 0.103 0.000 0.849 49 K CB 1.767 34.248 32.500 -0.031 0.000 1.411 49 K HN 1.113 nan 8.250 nan 0.000 0.432 50 W N -0.613 120.603 121.300 -0.141 0.000 3.064 50 W HA 0.522 5.176 4.660 -0.009 0.000 0.328 50 W C -1.670 174.694 176.519 -0.258 0.000 1.210 50 W CA -0.460 56.756 57.345 -0.215 0.000 1.178 50 W CB 0.286 29.587 29.460 -0.266 0.000 1.416 50 W HN 0.922 nan 8.180 nan 0.000 0.568 51 T N -0.551 113.983 114.554 -0.034 0.000 2.742 51 T HA 0.936 5.281 4.350 -0.008 0.000 0.282 51 T C 0.301 175.029 174.700 0.048 0.000 1.025 51 T CA -0.177 61.863 62.100 -0.099 0.000 1.020 51 T CB 1.160 69.982 68.868 -0.076 0.000 1.317 51 T HN 2.609 nan 8.240 nan 0.000 0.538 52 G N -0.734 108.115 108.800 0.081 0.000 2.352 52 G HA2 0.331 4.286 3.960 -0.008 0.000 0.324 52 G HA3 0.331 4.286 3.960 -0.008 0.000 0.324 52 G C -0.336 174.746 174.900 0.304 0.000 1.249 52 G CA -0.098 45.146 45.100 0.240 0.000 1.053 52 G HN 2.266 nan 8.290 nan 0.000 0.492 53 C N -1.927 117.638 119.300 0.441 0.000 3.291 53 C HA 0.896 5.351 4.460 -0.008 0.000 0.316 53 C C 0.050 175.254 174.990 0.357 0.000 1.391 53 C CA -0.637 58.602 59.018 0.368 0.000 1.394 53 C CB 1.195 29.035 27.740 0.165 0.000 1.744 53 C HN 1.361 nan 8.230 nan 0.000 0.461 54 V N 2.573 122.643 119.914 0.260 0.000 2.617 54 V HA 0.488 4.603 4.120 -0.008 0.000 0.298 54 V C 0.165 176.281 176.094 0.037 0.000 1.048 54 V CA -0.239 62.140 62.300 0.131 0.000 0.964 54 V CB 1.657 33.576 31.823 0.159 0.000 1.004 54 V HN 0.866 nan 8.190 nan 0.000 0.466 55 M N 6.170 125.760 119.600 -0.015 0.000 2.216 55 M HA 0.372 4.847 4.480 -0.008 0.000 0.356 55 M C -2.347 173.940 176.300 -0.021 0.000 1.205 55 M CA -3.154 52.109 55.300 -0.062 0.000 1.122 55 M CB 0.494 33.071 32.600 -0.038 0.000 1.571 55 M HN 0.327 nan 8.290 nan 0.000 0.464 56 P HA 0.174 nan 4.420 nan 0.000 0.271 56 P C -2.266 174.987 177.300 -0.079 0.000 1.216 56 P CA -1.070 62.012 63.100 -0.031 0.000 0.776 56 P CB 0.109 31.801 31.700 -0.014 0.000 0.881 57 P HA -0.254 nan 4.420 nan 0.000 0.217 57 P C 1.904 178.820 177.300 -0.641 0.000 1.158 57 P CA 2.399 65.182 63.100 -0.529 0.000 0.887 57 P CB -0.386 30.883 31.700 -0.719 0.000 0.792 58 S N -1.713 113.734 115.700 -0.422 0.000 2.400 58 S HA -0.282 4.183 4.470 -0.008 0.000 0.232 58 S C 1.993 176.575 174.600 -0.030 0.000 1.025 58 S CA 1.647 59.774 58.200 -0.122 0.000 0.993 58 S CB -1.660 61.543 63.200 0.005 0.000 0.808 58 S HN 0.250 nan 8.310 nan 0.000 0.478 59 H N 2.081 121.096 119.070 -0.092 0.000 2.352 59 H HA 0.047 4.597 4.556 -0.010 0.000 0.299 59 H C 1.822 177.131 175.328 -0.032 0.000 1.097 59 H CA 1.995 58.015 56.048 -0.046 0.000 1.311 59 H CB -0.507 29.229 29.762 -0.044 0.000 1.377 59 H HN 0.388 nan 8.280 nan 0.000 0.504 60 L N -0.651 120.503 121.223 -0.115 0.000 2.046 60 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 60 L C 2.454 179.268 176.870 -0.094 0.000 1.077 60 L CA 1.794 56.565 54.840 -0.115 0.000 0.747 60 L CB -0.740 41.301 42.059 -0.030 0.000 0.896 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 T N -0.396 114.150 114.554 -0.014 0.000 2.777 61 T HA -0.179 4.166 4.350 -0.008 0.000 0.266 61 T C 1.700 176.381 174.700 -0.033 0.000 1.040 61 T CA 1.559 63.677 62.100 0.031 0.000 1.141 61 T CB -0.214 68.743 68.868 0.148 0.000 0.868 61 T HN 0.570 nan 8.240 nan 0.000 0.444 62 E N 1.106 121.265 120.200 -0.068 0.000 2.150 62 E HA -0.110 4.235 4.350 -0.008 0.000 0.193 62 E C 1.995 178.524 176.600 -0.118 0.000 0.985 62 E CA 0.820 57.175 56.400 -0.075 0.000 0.814 62 E CB -0.346 29.322 29.700 -0.054 0.000 0.752 62 E HN 0.303 nan 8.360 nan 0.000 0.466 63 I N 1.539 121.982 120.570 -0.212 0.000 2.179 63 I HA -0.207 3.958 4.170 -0.008 0.000 0.242 63 I C 2.485 178.544 176.117 -0.097 0.000 1.088 63 I CA 0.900 62.085 61.300 -0.191 0.000 1.357 63 I CB -0.744 37.099 38.000 -0.261 0.000 1.051 63 I HN 0.134 nan 8.210 nan 0.000 0.409 64 V N 0.486 120.361 119.914 -0.064 0.000 2.427 64 V HA -0.224 3.891 4.120 -0.008 0.000 0.248 64 V C 2.577 178.661 176.094 -0.017 0.000 1.051 64 V CA 1.297 63.587 62.300 -0.016 0.000 1.048 64 V CB -0.675 31.154 31.823 0.010 0.000 0.666 64 V HN 0.424 nan 8.190 nan 0.000 0.456 65 Q N 0.363 120.148 119.800 -0.025 0.000 2.135 65 Q HA -0.169 4.166 4.340 -0.008 0.000 0.204 65 Q C 2.399 178.382 176.000 -0.027 0.000 0.981 65 Q CA 1.937 57.728 55.803 -0.018 0.000 0.856 65 Q CB -0.803 27.924 28.738 -0.018 0.000 0.902 65 Q HN 0.696 nan 8.270 nan 0.000 0.425 66 G N 0.804 109.578 108.800 -0.045 0.000 2.418 66 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.217 66 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.217 66 G C 1.546 176.408 174.900 -0.063 0.000 1.158 66 G CA 0.605 45.673 45.100 -0.053 0.000 0.771 66 G HN 0.335 nan 8.290 nan 0.000 0.545 67 I N 1.342 121.867 120.570 -0.074 0.000 2.394 67 I HA -0.097 4.068 4.170 -0.008 0.000 0.251 67 I C 3.239 179.327 176.117 -0.048 0.000 1.136 67 I CA 0.777 62.014 61.300 -0.105 0.000 1.425 67 I CB -0.228 37.695 38.000 -0.129 0.000 1.079 67 I HN 0.229 nan 8.210 nan 0.000 0.425 68 A N 1.162 123.976 122.820 -0.010 0.000 1.877 68 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 68 A C 2.621 180.209 177.584 0.008 0.000 1.186 68 A CA 1.810 53.857 52.037 0.018 0.000 0.620 68 A CB -0.894 18.117 19.000 0.019 0.000 0.822 68 A HN 0.405 nan 8.150 nan 0.000 0.443 69 A N 0.661 123.475 122.820 -0.009 0.000 1.958 69 A HA -0.172 4.143 4.320 -0.008 0.000 0.221 69 A C 1.931 179.507 177.584 -0.013 0.000 1.178 69 A CA 1.733 53.763 52.037 -0.012 0.000 0.642 69 A CB -0.910 18.078 19.000 -0.020 0.000 0.816 69 A HN 1.049 nan 8.150 nan 0.000 0.453 70 I N -4.787 115.768 120.570 -0.025 0.000 3.810 70 I HA 0.147 4.312 4.170 -0.008 0.000 0.322 70 I C -0.717 175.402 176.117 0.002 0.000 1.288 70 I CA 0.253 61.538 61.300 -0.025 0.000 1.143 70 I CB -0.293 37.674 38.000 -0.056 0.000 1.012 70 I HN 0.100 nan 8.210 nan 0.000 0.423 71 D N 2.103 122.520 120.400 0.030 0.000 2.716 71 D HA -0.131 4.504 4.640 -0.008 0.000 0.239 71 D C 0.705 177.110 176.300 0.174 0.000 1.125 71 D CA 0.509 54.568 54.000 0.098 0.000 0.681 71 D CB -0.679 40.169 40.800 0.079 0.000 1.070 71 D HN 0.510 nan 8.370 nan 0.000 0.432 72 K N -0.345 120.099 120.400 0.073 0.000 2.412 72 K HA 0.238 4.553 4.320 -0.008 0.000 0.202 72 K C 2.203 178.810 176.600 0.012 0.000 1.102 72 K CA -0.426 55.846 56.287 -0.025 0.000 1.027 72 K CB 0.317 32.712 32.500 -0.174 0.000 0.931 72 K HN 0.252 nan 8.250 nan 0.000 0.557 73 L N 2.252 123.542 121.223 0.112 0.000 2.089 73 L HA -0.246 4.089 4.340 -0.008 0.000 0.213 73 L C 2.562 179.541 176.870 0.180 0.000 1.079 73 L CA 1.809 56.761 54.840 0.186 0.000 0.758 73 L CB -0.551 41.597 42.059 0.148 0.000 0.891 73 L HN 0.414 nan 8.230 nan 0.000 0.433 74 H N -1.426 117.713 119.070 0.115 0.000 2.518 74 H HA -0.102 4.449 4.556 -0.009 0.000 0.289 74 H C 1.798 177.193 175.328 0.112 0.000 1.051 74 H CA 1.551 57.654 56.048 0.092 0.000 1.280 74 H CB -0.718 29.080 29.762 0.060 0.000 1.380 74 H HN 0.426 nan 8.280 nan 0.000 0.566 75 T N -1.865 112.485 114.554 -0.340 0.000 3.100 75 T HA 0.025 4.370 4.350 -0.008 0.000 0.253 75 T C 1.095 175.805 174.700 0.016 0.000 1.118 75 T CA 0.118 62.128 62.100 -0.150 0.000 1.058 75 T CB -1.196 67.617 68.868 -0.091 0.000 0.953 75 T HN 0.385 nan 8.240 nan 0.000 0.515 76 C N 2.546 121.882 119.300 0.059 0.000 2.648 76 C HA 0.229 4.684 4.460 -0.008 0.000 0.419 76 C C 1.280 176.171 174.990 -0.165 0.000 1.352 76 C CA -0.363 58.514 59.018 -0.236 0.000 1.816 76 C CB -0.641 27.021 27.740 -0.131 0.000 2.598 76 C HN 0.487 nan 8.230 nan 0.000 0.598 77 D N 2.775 123.035 120.400 -0.233 0.000 2.355 77 D HA 0.254 4.889 4.640 -0.008 0.000 0.206 77 D C 0.419 176.665 176.300 -0.090 0.000 1.010 77 D CA 0.849 54.774 54.000 -0.124 0.000 0.875 77 D CB 0.627 41.355 40.800 -0.119 0.000 0.966 77 D HN 0.784 nan 8.370 nan 0.000 0.512 78 A N 0.204 122.944 122.820 -0.134 0.000 2.605 78 A HA 0.504 4.819 4.320 -0.008 0.000 0.294 78 A C -1.415 176.139 177.584 -0.051 0.000 1.062 78 A CA -0.542 51.468 52.037 -0.045 0.000 0.682 78 A CB 1.549 20.538 19.000 -0.018 0.000 1.278 78 A HN -0.113 nan 8.150 nan 0.000 0.410 79 V N 1.885 121.845 119.914 0.077 0.000 2.417 79 V HA 0.600 4.715 4.120 -0.008 0.000 0.291 79 V C -0.358 175.889 176.094 0.254 0.000 1.024 79 V CA -0.382 61.985 62.300 0.112 0.000 0.861 79 V CB 1.315 33.199 31.823 0.101 0.000 0.985 79 V HN 0.810 nan 8.190 nan 0.000 0.436 80 L N 5.434 126.750 121.223 0.155 0.000 2.341 80 L HA 0.814 5.149 4.340 -0.008 0.000 0.278 80 L C 0.059 177.057 176.870 0.214 0.000 1.005 80 L CA 0.037 54.977 54.840 0.167 0.000 0.818 80 L CB 2.022 44.033 42.059 -0.080 0.000 1.259 80 L HN 0.795 nan 8.230 nan 0.000 0.418 81 S N 2.712 118.617 115.700 0.340 0.000 2.536 81 S HA 0.952 5.417 4.470 -0.008 0.000 0.298 81 S C -0.233 174.513 174.600 0.244 0.000 1.083 81 S CA -0.029 58.352 58.200 0.302 0.000 0.995 81 S CB 2.008 65.473 63.200 0.442 0.000 1.058 81 S HN 0.867 nan 8.310 nan 0.000 0.488 82 G N 0.523 109.441 108.800 0.197 0.000 3.382 82 G HA2 0.340 4.295 3.960 -0.008 0.000 0.183 82 G HA3 0.340 4.295 3.960 -0.008 0.000 0.183 82 G C -1.163 173.866 174.900 0.215 0.000 1.246 82 G CA -0.765 44.441 45.100 0.178 0.000 0.828 82 G HN 0.774 nan 8.290 nan 0.000 0.728 83 Y N 1.798 122.131 120.300 0.055 0.000 2.650 83 Y HA 0.463 5.008 4.550 -0.009 0.000 0.331 83 Y C 0.055 175.967 175.900 0.021 0.000 1.165 83 Y CA 0.037 58.161 58.100 0.040 0.000 1.473 83 Y CB 0.136 38.589 38.460 -0.012 0.000 1.224 83 Y HN 0.112 nan 8.280 nan 0.000 0.533 84 L N 6.193 127.307 121.223 -0.182 0.000 2.325 84 L HA 0.363 4.698 4.340 -0.008 0.000 0.278 84 L C 1.268 177.986 176.870 -0.254 0.000 1.023 84 L CA -0.296 54.461 54.840 -0.140 0.000 0.811 84 L CB 1.731 43.687 42.059 -0.173 0.000 1.249 84 L HN 0.901 nan 8.230 nan 0.000 0.431 85 G N 0.955 109.723 108.800 -0.054 0.000 2.511 85 G HA2 -0.005 3.950 3.960 -0.008 0.000 0.217 85 G HA3 -0.005 3.950 3.960 -0.008 0.000 0.217 85 G C 0.496 175.393 174.900 -0.005 0.000 1.133 85 G CA 0.797 45.914 45.100 0.028 0.000 0.792 85 G HN 0.627 nan 8.290 nan 0.000 0.539 86 S N -2.805 112.853 115.700 -0.070 0.000 2.615 86 S HA 0.643 5.108 4.470 -0.008 0.000 0.269 86 S C 0.802 175.330 174.600 -0.120 0.000 1.161 86 S CA 0.315 58.478 58.200 -0.061 0.000 0.817 86 S CB 1.184 64.368 63.200 -0.027 0.000 1.131 86 S HN 0.561 nan 8.310 nan 0.000 0.467 87 A N 0.647 123.418 122.820 -0.082 0.000 1.898 87 A HA 0.055 4.370 4.320 -0.008 0.000 0.216 87 A C 1.839 179.348 177.584 -0.124 0.000 1.181 87 A CA 1.687 53.666 52.037 -0.096 0.000 0.620 87 A CB -1.095 17.903 19.000 -0.004 0.000 0.819 87 A HN 0.945 nan 8.150 nan 0.000 0.442 88 E N -0.388 119.777 120.200 -0.059 0.000 2.338 88 E HA -0.175 4.170 4.350 -0.008 0.000 0.197 88 E C 1.990 178.567 176.600 -0.037 0.000 1.007 88 E CA 0.608 57.003 56.400 -0.009 0.000 0.849 88 E CB -0.089 29.634 29.700 0.038 0.000 0.774 88 E HN 0.743 nan 8.360 nan 0.000 0.506 89 Q N -0.685 119.023 119.800 -0.154 0.000 2.167 89 Q HA -0.109 4.226 4.340 -0.008 0.000 0.202 89 Q C 2.115 177.959 176.000 -0.261 0.000 0.970 89 Q CA 1.036 56.736 55.803 -0.171 0.000 0.855 89 Q CB -0.094 28.546 28.738 -0.164 0.000 0.911 89 Q HN 0.362 nan 8.270 nan 0.000 0.438 90 G N 1.456 109.889 108.800 -0.611 0.000 2.514 90 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.217 90 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.217 90 G C 1.223 175.851 174.900 -0.452 0.000 1.198 90 G CA 0.809 45.090 45.100 -1.365 0.000 0.780 90 G HN 0.227 nan 8.290 nan 0.000 0.565 91 E N 0.615 120.745 120.200 -0.117 0.000 2.070 91 E HA -0.153 4.192 4.350 -0.008 0.000 0.197 91 E C 2.137 178.710 176.600 -0.046 0.000 1.004 91 E CA 1.117 57.532 56.400 0.025 0.000 0.805 91 E CB -0.672 29.028 29.700 0.000 0.000 0.744 91 E HN 0.636 nan 8.360 nan 0.000 0.451 92 H N 0.059 119.073 119.070 -0.093 0.000 2.387 92 H HA -0.015 4.536 4.556 -0.009 0.000 0.299 92 H C 2.436 177.715 175.328 -0.082 0.000 1.090 92 H CA 0.976 56.980 56.048 -0.075 0.000 1.332 92 H CB -0.044 29.678 29.762 -0.067 0.000 1.386 92 H HN 0.138 nan 8.280 nan 0.000 0.516 93 I N 1.046 121.623 120.570 0.011 0.000 2.208 93 I HA -0.285 3.880 4.170 -0.008 0.000 0.245 93 I C 2.328 178.379 176.117 -0.110 0.000 1.097 93 I CA 1.005 62.273 61.300 -0.053 0.000 1.363 93 I CB -0.181 37.778 38.000 -0.068 0.000 1.051 93 I HN 0.183 nan 8.210 nan 0.000 0.413 94 L N 0.080 121.268 121.223 -0.058 0.000 2.275 94 L HA -0.086 4.249 4.340 -0.008 0.000 0.215 94 L C 2.566 179.378 176.870 -0.097 0.000 1.119 94 L CA 1.185 55.968 54.840 -0.094 0.000 0.790 94 L CB -1.139 40.913 42.059 -0.011 0.000 0.919 94 L HN 0.334 nan 8.230 nan 0.000 0.443 95 G N 0.464 109.210 108.800 -0.089 0.000 2.403 95 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.216 95 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.216 95 G C 1.613 176.477 174.900 -0.060 0.000 1.154 95 G CA 0.245 45.294 45.100 -0.085 0.000 0.784 95 G HN 0.236 nan 8.290 nan 0.000 0.538 96 I N 0.527 121.064 120.570 -0.054 0.000 2.226 96 I HA -0.149 4.016 4.170 -0.008 0.000 0.245 96 I C 2.736 178.824 176.117 -0.048 0.000 1.100 96 I CA 0.511 61.790 61.300 -0.035 0.000 1.374 96 I CB -0.243 37.742 38.000 -0.027 0.000 1.057 96 I HN 0.007 nan 8.210 nan 0.000 0.413 97 V N 0.898 120.747 119.914 -0.109 0.000 2.407 97 V HA -0.259 3.856 4.120 -0.008 0.000 0.248 97 V C 2.540 178.608 176.094 -0.043 0.000 1.055 97 V CA 1.810 64.042 62.300 -0.112 0.000 1.049 97 V CB -0.773 30.892 31.823 -0.264 0.000 0.662 97 V HN 0.379 nan 8.190 nan 0.000 0.455 98 R N -0.540 119.934 120.500 -0.044 0.000 2.092 98 R HA -0.162 4.173 4.340 -0.008 0.000 0.231 98 R C 2.406 178.704 176.300 -0.004 0.000 1.119 98 R CA 1.409 57.498 56.100 -0.018 0.000 0.970 98 R CB -0.272 30.013 30.300 -0.025 0.000 0.864 98 R HN 0.569 nan 8.270 nan 0.000 0.440 99 Q N 0.575 120.371 119.800 -0.006 0.000 2.079 99 Q HA -0.112 4.223 4.340 -0.008 0.000 0.200 99 Q C 2.028 178.046 176.000 0.030 0.000 0.974 99 Q CA 1.281 57.090 55.803 0.010 0.000 0.840 99 Q CB 0.234 28.977 28.738 0.009 0.000 0.898 99 Q HN 0.155 nan 8.270 nan 0.000 0.430 100 V N 1.081 121.014 119.914 0.032 0.000 2.427 100 V HA -0.233 3.882 4.120 -0.008 0.000 0.248 100 V C 2.059 178.184 176.094 0.050 0.000 1.051 100 V CA 1.768 64.100 62.300 0.053 0.000 1.048 100 V CB -0.345 31.507 31.823 0.047 0.000 0.666 100 V HN 0.300 nan 8.190 nan 0.000 0.456 101 K N 0.167 120.589 120.400 0.037 0.000 2.148 101 K HA -0.039 4.276 4.320 -0.008 0.000 0.204 101 K C 2.268 178.891 176.600 0.038 0.000 1.050 101 K CA 1.265 57.575 56.287 0.039 0.000 0.942 101 K CB -0.320 32.201 32.500 0.035 0.000 0.724 101 K HN 0.465 nan 8.250 nan 0.000 0.446 102 A N 1.316 124.155 122.820 0.033 0.000 1.969 102 A HA -0.075 4.239 4.320 -0.008 0.000 0.218 102 A C 2.263 179.872 177.584 0.040 0.000 1.169 102 A CA 1.765 53.820 52.037 0.030 0.000 0.635 102 A CB -0.421 18.592 19.000 0.021 0.000 0.810 102 A HN 0.321 nan 8.150 nan 0.000 0.445 103 A N -1.004 121.851 122.820 0.058 0.000 1.975 103 A HA 0.077 4.392 4.320 -0.008 0.000 0.215 103 A C 1.054 178.704 177.584 0.110 0.000 1.170 103 A CA 1.005 53.095 52.037 0.088 0.000 0.656 103 A CB -0.195 18.877 19.000 0.120 0.000 0.821 103 A HN 0.599 nan 8.150 nan 0.000 0.449 104 N N -0.488 118.266 118.700 0.090 0.000 2.640 104 N HA 0.182 4.917 4.740 -0.008 0.000 0.262 104 N C -2.433 173.110 175.510 0.055 0.000 1.174 104 N CA -1.495 51.604 53.050 0.082 0.000 0.791 104 N CB 1.520 40.056 38.487 0.082 0.000 1.279 104 N HN -0.096 nan 8.380 nan 0.000 0.535 105 P HA -0.167 nan 4.420 nan 0.000 0.218 105 P C 0.743 178.065 177.300 0.036 0.000 1.146 105 P CA 1.235 64.357 63.100 0.038 0.000 0.813 105 P CB 0.461 32.180 31.700 0.032 0.000 0.778 106 Q N -0.404 119.417 119.800 0.035 0.000 2.472 106 Q HA 0.192 4.527 4.340 -0.008 0.000 0.208 106 Q C 0.958 176.976 176.000 0.030 0.000 0.958 106 Q CA 0.147 55.969 55.803 0.030 0.000 0.932 106 Q CB -0.789 27.965 28.738 0.026 0.000 1.007 106 Q HN 0.228 nan 8.270 nan 0.000 0.508 107 A N 1.082 123.922 122.820 0.033 0.000 2.462 107 A HA 0.243 4.558 4.320 -0.008 0.000 0.243 107 A C -0.089 177.527 177.584 0.054 0.000 1.076 107 A CA -0.057 51.998 52.037 0.031 0.000 0.773 107 A CB 0.365 19.381 19.000 0.027 0.000 1.010 107 A HN -0.033 nan 8.150 nan 0.000 0.493 108 K N 1.126 121.565 120.400 0.065 0.000 2.207 108 K HA 0.303 4.618 4.320 -0.008 0.000 0.255 108 K C -1.497 175.219 176.600 0.194 0.000 0.941 108 K CA -0.503 55.848 56.287 0.106 0.000 0.825 108 K CB 1.947 34.497 32.500 0.082 0.000 1.119 108 K HN 0.664 nan 8.250 nan 0.000 0.430 109 Y N 2.784 123.120 120.300 0.061 0.000 2.335 109 Y HA 0.322 4.866 4.550 -0.009 0.000 0.339 109 Y C -1.350 174.627 175.900 0.128 0.000 0.987 109 Y CA -1.774 56.382 58.100 0.093 0.000 1.140 109 Y CB 0.368 38.876 38.460 0.080 0.000 1.173 109 Y HN 0.530 nan 8.280 nan 0.000 0.486 110 F N 7.350 127.227 119.950 -0.121 0.000 2.388 110 F HA 0.487 5.009 4.527 -0.007 0.000 0.358 110 F C -0.893 174.640 175.800 -0.444 0.000 1.122 110 F CA -0.823 57.025 58.000 -0.254 0.000 1.056 110 F CB 0.487 39.434 39.000 -0.087 0.000 1.155 110 F HN 0.668 nan 8.300 nan 0.000 0.461 111 C N 7.224 126.249 119.300 -0.460 0.000 2.281 111 C HA 0.393 4.848 4.460 -0.008 0.000 0.323 111 C C -0.684 174.293 174.990 -0.021 0.000 1.270 111 C CA -0.592 58.269 59.018 -0.262 0.000 1.559 111 C CB -0.039 27.422 27.740 -0.466 0.000 2.239 111 C HN 0.820 nan 8.230 nan 0.000 0.488 112 D N 7.579 128.087 120.400 0.181 0.000 2.443 112 D HA 0.314 4.949 4.640 -0.008 0.000 0.221 112 D C -2.019 174.248 176.300 -0.055 0.000 1.097 112 D CA -1.917 52.162 54.000 0.133 0.000 0.865 112 D CB 1.511 42.436 40.800 0.209 0.000 1.034 112 D HN 0.487 nan 8.370 nan 0.000 0.511 113 P HA 0.021 nan 4.420 nan 0.000 0.226 113 P C -0.074 176.995 177.300 -0.386 0.000 1.783 113 P CA -0.343 62.323 63.100 -0.723 0.000 0.980 113 P CB -0.129 31.220 31.700 -0.585 0.000 1.967 114 V N 3.344 123.169 119.914 -0.147 0.000 2.452 114 V HA -0.037 4.078 4.120 -0.008 0.000 0.286 114 V C 1.881 177.997 176.094 0.037 0.000 0.995 114 V CA 1.009 63.312 62.300 0.005 0.000 1.116 114 V CB -0.410 31.474 31.823 0.102 0.000 0.954 114 V HN 0.382 nan 8.190 nan 0.000 0.473 115 M N 3.017 122.632 119.600 0.024 0.000 2.421 115 M HA 0.335 4.810 4.480 -0.008 0.000 0.258 115 M C 1.182 177.493 176.300 0.018 0.000 1.122 115 M CA 0.694 56.018 55.300 0.040 0.000 1.078 115 M CB 0.470 33.080 32.600 0.017 0.000 1.380 115 M HN 0.890 nan 8.290 nan 0.000 0.499 116 G N 1.017 109.840 108.800 0.038 0.000 2.877 116 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.279 116 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.279 116 G C -0.571 174.348 174.900 0.032 0.000 1.431 116 G CA -0.567 44.579 45.100 0.076 0.000 0.883 116 G HN 0.617 nan 8.290 nan 0.000 0.547 117 H N 0.573 119.687 119.070 0.073 0.000 2.535 117 H HA 0.329 4.879 4.556 -0.009 0.000 0.232 117 H C -2.190 173.187 175.328 0.080 0.000 1.405 117 H CA -1.240 54.848 56.048 0.067 0.000 1.224 117 H CB 0.659 30.456 29.762 0.060 0.000 1.763 117 H HN 0.200 nan 8.280 nan 0.000 0.529 118 P HA -0.100 nan 4.420 nan 0.000 0.156 118 P C 0.664 178.063 177.300 0.165 0.000 1.187 118 P CA 1.179 64.380 63.100 0.169 0.000 1.008 118 P CB -0.022 31.759 31.700 0.135 0.000 1.610 119 E N -0.183 120.119 120.200 0.170 0.000 2.512 119 E HA 0.001 4.346 4.350 -0.008 0.000 0.281 119 E C 0.787 177.451 176.600 0.107 0.000 1.098 119 E CA -0.119 56.360 56.400 0.132 0.000 2.055 119 E CB -0.328 29.449 29.700 0.129 0.000 2.653 119 E HN -0.115 nan 8.360 nan 0.000 1.080 120 K N 0.446 120.895 120.400 0.081 0.000 2.358 120 K HA 0.312 4.627 4.320 -0.008 0.000 0.200 120 K C 0.273 176.899 176.600 0.044 0.000 1.030 120 K CA 0.620 56.924 56.287 0.029 0.000 1.097 120 K CB 1.424 33.891 32.500 -0.055 0.000 0.862 120 K HN 0.216 nan 8.250 nan 0.000 0.534 121 G N -0.977 107.888 108.800 0.109 0.000 3.259 121 G HA2 0.113 4.068 3.960 -0.008 0.000 0.178 121 G HA3 0.113 4.068 3.960 -0.008 0.000 0.178 121 G C -1.010 173.979 174.900 0.148 0.000 1.129 121 G CA -0.547 44.629 45.100 0.127 0.000 0.816 121 G HN 0.111 nan 8.290 nan 0.000 0.634 122 C N 1.727 121.113 119.300 0.144 0.000 2.634 122 C HA 0.392 4.847 4.460 -0.008 0.000 0.418 122 C C 0.306 175.405 174.990 0.182 0.000 1.373 122 C CA -0.758 58.343 59.018 0.139 0.000 1.756 122 C CB -1.767 26.055 27.740 0.136 0.000 2.589 122 C HN 0.300 nan 8.230 nan 0.000 0.602 123 I N 8.460 129.143 120.570 0.189 0.000 2.281 123 I HA 0.266 4.431 4.170 -0.008 0.000 0.293 123 I C 0.272 176.536 176.117 0.246 0.000 1.085 123 I CA 0.201 61.629 61.300 0.213 0.000 1.257 123 I CB 0.200 38.340 38.000 0.232 0.000 1.430 123 I HN 0.344 nan 8.210 nan 0.000 0.489 124 V N 5.295 125.284 119.914 0.126 0.000 2.513 124 V HA 0.604 4.719 4.120 -0.008 0.000 0.299 124 V C 0.775 176.870 176.094 0.002 0.000 1.035 124 V CA -1.037 61.231 62.300 -0.053 0.000 0.889 124 V CB 1.794 33.532 31.823 -0.143 0.000 0.988 124 V HN 0.825 nan 8.190 nan 0.000 0.440 125 A N 6.291 129.094 122.820 -0.028 0.000 2.555 125 A HA 0.420 4.735 4.320 -0.008 0.000 0.233 125 A C -2.257 175.336 177.584 0.016 0.000 1.060 125 A CA -0.490 51.562 52.037 0.025 0.000 0.759 125 A CB -0.581 18.426 19.000 0.012 0.000 0.995 125 A HN 0.700 nan 8.150 nan 0.000 0.506 126 P HA 0.358 nan 4.420 nan 0.000 0.268 126 P C 1.015 178.333 177.300 0.029 0.000 1.205 126 P CA 1.345 64.467 63.100 0.036 0.000 0.771 126 P CB 0.819 32.545 31.700 0.043 0.000 0.858 127 G N 0.782 109.604 108.800 0.035 0.000 2.241 127 G HA2 -0.299 3.655 3.960 -0.008 0.000 0.244 127 G HA3 -0.299 3.655 3.960 -0.008 0.000 0.244 127 G C 1.000 175.933 174.900 0.056 0.000 0.998 127 G CA 0.239 45.366 45.100 0.045 0.000 0.621 127 G HN 0.397 nan 8.290 nan 0.000 0.519 128 V N 1.415 121.344 119.914 0.026 0.000 2.307 128 V HA 0.033 4.148 4.120 -0.008 0.000 0.245 128 V C 3.286 179.437 176.094 0.095 0.000 1.045 128 V CA 3.006 65.309 62.300 0.005 0.000 1.024 128 V CB -1.089 30.713 31.823 -0.035 0.000 0.651 128 V HN 0.983 nan 8.190 nan 0.000 0.449 129 A N -0.398 122.502 122.820 0.133 0.000 1.892 129 A HA -0.330 3.985 4.320 -0.008 0.000 0.218 129 A C 2.290 179.949 177.584 0.125 0.000 1.188 129 A CA 2.320 54.458 52.037 0.169 0.000 0.631 129 A CB -0.615 18.434 19.000 0.082 0.000 0.822 129 A HN 0.630 nan 8.150 nan 0.000 0.447 130 E N -1.359 118.888 120.200 0.079 0.000 2.077 130 E HA -0.212 4.133 4.350 -0.008 0.000 0.193 130 E C 1.776 178.395 176.600 0.032 0.000 0.989 130 E CA 1.382 57.806 56.400 0.042 0.000 0.800 130 E CB -0.264 29.460 29.700 0.040 0.000 0.746 130 E HN 0.662 nan 8.360 nan 0.000 0.452 131 F N 1.165 121.080 119.950 -0.058 0.000 2.161 131 F HA -0.246 4.277 4.527 -0.008 0.000 0.300 131 F C 2.134 177.904 175.800 -0.051 0.000 1.089 131 F CA 1.756 59.721 58.000 -0.060 0.000 1.282 131 F CB -0.219 38.696 39.000 -0.141 0.000 1.010 131 F HN 0.114 nan 8.300 nan 0.000 0.485 132 H N 0.052 119.113 119.070 -0.015 0.000 2.326 132 H HA -0.103 4.448 4.556 -0.009 0.000 0.301 132 H C 2.709 177.926 175.328 -0.184 0.000 1.081 132 H CA 2.219 58.199 56.048 -0.114 0.000 1.334 132 H CB -1.028 28.777 29.762 0.072 0.000 1.385 132 H HN 0.394 nan 8.280 nan 0.000 0.504 133 V N -0.177 119.731 119.914 -0.011 0.000 2.515 133 V HA -0.105 4.010 4.120 -0.008 0.000 0.250 133 V C 2.443 178.446 176.094 -0.153 0.000 1.058 133 V CA 1.508 63.766 62.300 -0.069 0.000 1.064 133 V CB -0.227 31.565 31.823 -0.052 0.000 0.675 133 V HN 0.084 nan 8.190 nan 0.000 0.461 134 R N -0.836 119.516 120.500 -0.246 0.000 2.062 134 R HA 0.043 4.378 4.340 -0.008 0.000 0.226 134 R C 2.273 178.251 176.300 -0.536 0.000 1.125 134 R CA 2.054 57.905 56.100 -0.414 0.000 0.966 134 R CB -0.515 29.462 30.300 -0.539 0.000 0.861 134 R HN 0.746 nan 8.270 nan 0.000 0.433 135 H N -2.809 116.028 119.070 -0.389 0.000 2.545 135 H HA 0.237 4.789 4.556 -0.008 0.000 0.251 135 H C 1.746 176.861 175.328 -0.354 0.000 0.934 135 H CA 0.703 56.517 56.048 -0.390 0.000 1.116 135 H CB -0.387 29.086 29.762 -0.482 0.000 1.439 135 H HN 0.244 nan 8.280 nan 0.000 0.445 136 G N 2.523 111.039 108.800 -0.473 0.000 2.491 136 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.218 136 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.218 136 G C 1.788 176.728 174.900 0.067 0.000 1.180 136 G CA 1.315 46.405 45.100 -0.018 0.000 0.774 136 G HN 0.246 nan 8.290 nan 0.000 0.562 137 L N 2.462 123.671 121.223 -0.024 0.000 1.971 137 L HA -0.026 4.309 4.340 -0.008 0.000 0.215 137 L C 0.252 177.108 176.870 -0.024 0.000 1.072 137 L CA 2.629 57.443 54.840 -0.042 0.000 0.758 137 L CB -1.328 40.693 42.059 -0.063 0.000 0.889 137 L HN 0.193 nan 8.230 nan 0.000 0.433 138 P HA -0.095 nan 4.420 nan 0.000 0.223 138 P C 1.164 178.495 177.300 0.052 0.000 1.151 138 P CA 1.834 64.939 63.100 0.008 0.000 0.787 138 P CB -0.142 31.559 31.700 0.002 0.000 0.788 139 A N 0.376 123.261 122.820 0.109 0.000 2.021 139 A HA 0.062 4.377 4.320 -0.008 0.000 0.216 139 A C 1.415 179.169 177.584 0.283 0.000 1.163 139 A CA 0.484 52.635 52.037 0.191 0.000 0.676 139 A CB -1.006 18.131 19.000 0.228 0.000 0.818 139 A HN 0.369 nan 8.150 nan 0.000 0.453 140 S N 0.110 115.909 115.700 0.166 0.000 2.572 140 S HA 0.158 4.623 4.470 -0.008 0.000 0.279 140 S C 0.028 174.586 174.600 -0.071 0.000 1.341 140 S CA 0.026 58.176 58.200 -0.084 0.000 1.043 140 S CB 0.845 63.836 63.200 -0.347 0.000 0.887 140 S HN 0.361 nan 8.310 nan 0.000 0.516 141 D N 1.213 121.555 120.400 -0.097 0.000 2.338 141 D HA 0.283 4.918 4.640 -0.008 0.000 0.208 141 D C 0.238 176.446 176.300 -0.153 0.000 0.997 141 D CA 0.747 54.706 54.000 -0.068 0.000 0.880 141 D CB 0.318 41.116 40.800 -0.002 0.000 0.980 141 D HN 0.535 nan 8.370 nan 0.000 0.509 142 I N 1.006 121.402 120.570 -0.290 0.000 2.619 142 I HA 0.398 4.562 4.170 -0.008 0.000 0.292 142 I C -1.087 174.618 176.117 -0.686 0.000 1.100 142 I CA -0.787 60.234 61.300 -0.465 0.000 1.043 142 I CB 3.318 40.977 38.000 -0.568 0.000 1.239 142 I HN -0.252 nan 8.210 nan 0.000 0.420 143 I N 4.344 124.563 120.570 -0.584 0.000 2.619 143 I HA 0.662 4.827 4.170 -0.008 0.000 0.292 143 I C -0.678 175.193 176.117 -0.410 0.000 1.100 143 I CA -0.337 60.663 61.300 -0.500 0.000 1.043 143 I CB 1.986 39.805 38.000 -0.301 0.000 1.239 143 I HN 0.697 nan 8.210 nan 0.000 0.420 144 A N 8.899 131.532 122.820 -0.313 0.000 3.218 144 A HA 0.563 4.878 4.320 -0.008 0.000 0.321 144 A C -2.735 174.822 177.584 -0.045 0.000 1.012 144 A CA -1.345 50.622 52.037 -0.117 0.000 0.948 144 A CB -0.364 18.678 19.000 0.070 0.000 1.050 144 A HN 0.412 nan 8.150 nan 0.000 0.492 145 P HA 0.202 nan 4.420 nan 0.000 0.276 145 P C -0.464 176.821 177.300 -0.025 0.000 1.244 145 P CA -0.220 62.844 63.100 -0.061 0.000 0.801 145 P CB 1.285 32.932 31.700 -0.089 0.000 1.006 146 N N 2.087 120.782 118.700 -0.007 0.000 2.431 146 N HA 0.029 4.764 4.740 -0.008 0.000 0.289 146 N C 1.307 176.797 175.510 -0.033 0.000 1.277 146 N CA -0.673 52.385 53.050 0.013 0.000 0.972 146 N CB -0.807 37.718 38.487 0.063 0.000 1.143 146 N HN 0.174 nan 8.380 nan 0.000 0.578 147 L N -0.190 120.998 121.223 -0.058 0.000 1.989 147 L HA -0.109 4.226 4.340 -0.008 0.000 0.211 147 L C 1.830 178.662 176.870 -0.063 0.000 1.071 147 L CA 1.680 56.469 54.840 -0.084 0.000 0.749 147 L CB -0.822 41.160 42.059 -0.129 0.000 0.890 147 L HN 0.441 nan 8.230 nan 0.000 0.431 148 V N 0.467 120.358 119.914 -0.039 0.000 2.332 148 V HA -0.291 3.824 4.120 -0.008 0.000 0.248 148 V C 2.528 178.586 176.094 -0.061 0.000 1.055 148 V CA 1.962 64.238 62.300 -0.040 0.000 1.038 148 V CB -0.560 31.246 31.823 -0.029 0.000 0.651 148 V HN 0.483 nan 8.190 nan 0.000 0.450 149 E N -0.242 119.924 120.200 -0.057 0.000 2.153 149 E HA -0.230 4.115 4.350 -0.008 0.000 0.194 149 E C 2.069 178.618 176.600 -0.084 0.000 0.988 149 E CA 1.217 57.576 56.400 -0.068 0.000 0.811 149 E CB -0.216 29.443 29.700 -0.069 0.000 0.746 149 E HN 0.442 nan 8.360 nan 0.000 0.466 150 L N 1.520 122.689 121.223 -0.090 0.000 2.027 150 L HA -0.158 4.177 4.340 -0.008 0.000 0.206 150 L C 1.860 178.641 176.870 -0.148 0.000 1.074 150 L CA 1.822 56.594 54.840 -0.112 0.000 0.745 150 L CB -0.211 41.786 42.059 -0.102 0.000 0.898 150 L HN 0.016 nan 8.230 nan 0.000 0.433 151 E N -0.320 119.801 120.200 -0.132 0.000 2.085 151 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 151 E C 2.273 178.787 176.600 -0.143 0.000 0.994 151 E CA 1.796 58.104 56.400 -0.153 0.000 0.801 151 E CB -0.257 29.390 29.700 -0.089 0.000 0.743 151 E HN 0.567 nan 8.360 nan 0.000 0.453 152 I N 0.882 121.392 120.570 -0.100 0.000 2.252 152 I HA -0.269 3.896 4.170 -0.008 0.000 0.245 152 I C 2.323 178.388 176.117 -0.086 0.000 1.102 152 I CA 0.923 62.177 61.300 -0.077 0.000 1.385 152 I CB -0.133 37.834 38.000 -0.055 0.000 1.064 152 I HN 0.110 nan 8.210 nan 0.000 0.414 153 L N 0.429 121.593 121.223 -0.099 0.000 2.093 153 L HA -0.215 4.120 4.340 -0.008 0.000 0.208 153 L C 2.615 179.414 176.870 -0.118 0.000 1.085 153 L CA 1.206 55.988 54.840 -0.096 0.000 0.755 153 L CB -0.533 41.468 42.059 -0.096 0.000 0.904 153 L HN 0.550 nan 8.230 nan 0.000 0.435 154 C N -1.956 117.233 119.300 -0.185 0.000 2.697 154 C HA 0.205 4.660 4.460 -0.008 0.000 0.267 154 C C 1.039 175.903 174.990 -0.209 0.000 1.278 154 C CA -0.589 58.291 59.018 -0.230 0.000 1.708 154 C CB -0.872 26.623 27.740 -0.407 0.000 1.860 154 C HN 0.626 nan 8.230 nan 0.000 0.589 155 E N 0.489 120.592 120.200 -0.162 0.000 2.513 155 E HA -0.230 4.115 4.350 -0.008 0.000 0.257 155 E C -0.049 176.559 176.600 0.013 0.000 1.098 155 E CA 1.204 57.566 56.400 -0.064 0.000 0.752 155 E CB -2.157 27.536 29.700 -0.012 0.000 1.324 155 E HN 1.075 nan 8.360 nan 0.000 0.403 156 H N -3.134 115.921 119.070 -0.025 0.000 3.024 156 H HA 0.713 5.265 4.556 -0.008 0.000 0.324 156 H C -0.618 174.694 175.328 -0.026 0.000 1.347 156 H CA -0.438 55.596 56.048 -0.023 0.000 1.182 156 H CB 0.463 30.212 29.762 -0.023 0.000 1.889 156 H HN 0.085 nan 8.280 nan 0.000 0.528 157 A N 1.012 123.952 122.820 0.200 0.000 2.425 157 A HA 0.538 4.853 4.320 -0.008 0.000 0.242 157 A C -0.446 177.249 177.584 0.185 0.000 1.077 157 A CA -0.027 52.080 52.037 0.117 0.000 0.781 157 A CB 0.184 19.224 19.000 0.067 0.000 1.020 157 A HN 0.608 nan 8.150 nan 0.000 0.494 158 V N 2.481 122.433 119.914 0.064 0.000 2.482 158 V HA 0.240 4.355 4.120 -0.008 0.000 0.295 158 V C 0.130 176.222 176.094 -0.004 0.000 1.026 158 V CA -0.438 61.889 62.300 0.046 0.000 0.856 158 V CB 1.367 33.187 31.823 -0.004 0.000 1.001 158 V HN 1.049 nan 8.190 nan 0.000 0.424 159 N N 3.055 121.750 118.700 -0.008 0.000 2.250 159 N HA 0.180 4.914 4.740 -0.008 0.000 0.190 159 N C 0.303 175.780 175.510 -0.055 0.000 1.116 159 N CA -0.102 52.930 53.050 -0.030 0.000 0.881 159 N CB 0.458 38.933 38.487 -0.019 0.000 1.006 159 N HN 0.842 nan 8.380 nan 0.000 0.491 160 N N -1.444 117.217 118.700 -0.065 0.000 3.204 160 N HA 0.170 4.905 4.740 -0.008 0.000 0.285 160 N C 0.240 175.669 175.510 -0.135 0.000 1.536 160 N CA -0.593 52.393 53.050 -0.108 0.000 0.832 160 N CB 1.504 39.943 38.487 -0.080 0.000 1.645 160 N HN -0.345 nan 8.380 nan 0.000 0.586 161 V N 0.446 120.225 119.914 -0.224 0.000 2.343 161 V HA -0.204 3.911 4.120 -0.008 0.000 0.247 161 V C 2.513 178.551 176.094 -0.093 0.000 1.051 161 V CA 2.095 64.266 62.300 -0.216 0.000 1.036 161 V CB -0.890 30.675 31.823 -0.429 0.000 0.654 161 V HN 0.795 nan 8.190 nan 0.000 0.451 162 E N -0.016 120.146 120.200 -0.064 0.000 2.150 162 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 162 E C 2.140 178.730 176.600 -0.018 0.000 0.985 162 E CA 1.182 57.566 56.400 -0.027 0.000 0.814 162 E CB 0.020 29.711 29.700 -0.016 0.000 0.752 162 E HN 0.716 nan 8.360 nan 0.000 0.466 163 E N 0.110 120.298 120.200 -0.019 0.000 2.152 163 E HA -0.126 4.219 4.350 -0.008 0.000 0.192 163 E C 2.026 178.641 176.600 0.025 0.000 0.983 163 E CA 0.665 57.072 56.400 0.011 0.000 0.818 163 E CB -0.028 29.682 29.700 0.018 0.000 0.758 163 E HN 0.288 nan 8.360 nan 0.000 0.467 164 A N 1.252 124.065 122.820 -0.011 0.000 1.877 164 A HA -0.133 4.181 4.320 -0.008 0.000 0.216 164 A C 2.528 180.106 177.584 -0.011 0.000 1.186 164 A CA 1.096 53.120 52.037 -0.022 0.000 0.620 164 A CB -0.711 18.260 19.000 -0.048 0.000 0.822 164 A HN 0.105 nan 8.150 nan 0.000 0.443 165 V N -0.411 119.499 119.914 -0.007 0.000 2.407 165 V HA -0.234 3.880 4.120 -0.008 0.000 0.248 165 V C 2.498 178.594 176.094 0.004 0.000 1.055 165 V CA 1.961 64.262 62.300 0.001 0.000 1.049 165 V CB -0.731 31.093 31.823 0.002 0.000 0.662 165 V HN 0.548 nan 8.190 nan 0.000 0.455 166 L N 0.517 121.747 121.223 0.011 0.000 2.017 166 L HA -0.090 4.245 4.340 -0.008 0.000 0.208 166 L C 2.502 179.398 176.870 0.043 0.000 1.073 166 L CA 2.357 57.211 54.840 0.024 0.000 0.745 166 L CB -0.878 41.198 42.059 0.027 0.000 0.894 166 L HN 0.244 nan 8.230 nan 0.000 0.432 167 A N -0.834 122.019 122.820 0.055 0.000 1.933 167 A HA -0.124 4.191 4.320 -0.008 0.000 0.218 167 A C 2.436 180.006 177.584 -0.023 0.000 1.175 167 A CA 1.699 53.752 52.037 0.026 0.000 0.628 167 A CB -1.107 17.864 19.000 -0.049 0.000 0.814 167 A HN 0.530 nan 8.150 nan 0.000 0.444 168 A N -0.117 122.688 122.820 -0.024 0.000 1.908 168 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 168 A C 2.228 179.796 177.584 -0.027 0.000 1.181 168 A CA 1.715 53.732 52.037 -0.034 0.000 0.627 168 A CB -0.459 18.527 19.000 -0.023 0.000 0.818 168 A HN 0.546 nan 8.150 nan 0.000 0.445 169 R N -0.433 120.061 120.500 -0.010 0.000 2.189 169 R HA -0.049 4.286 4.340 -0.008 0.000 0.218 169 R C 1.846 178.142 176.300 -0.006 0.000 1.074 169 R CA 1.182 57.278 56.100 -0.007 0.000 0.991 169 R CB -0.144 30.156 30.300 -0.000 0.000 0.883 169 R HN 0.696 nan 8.270 nan 0.000 0.457 170 E N 0.100 120.300 120.200 0.001 0.000 2.208 170 E HA -0.138 4.207 4.350 -0.008 0.000 0.193 170 E C 1.442 178.031 176.600 -0.019 0.000 0.988 170 E CA 0.598 57.000 56.400 0.005 0.000 0.828 170 E CB 0.128 29.849 29.700 0.036 0.000 0.763 170 E HN 0.101 nan 8.360 nan 0.000 0.478 171 L N 0.665 121.867 121.223 -0.036 0.000 2.072 171 L HA -0.092 4.243 4.340 -0.008 0.000 0.205 171 L C 2.160 179.003 176.870 -0.046 0.000 1.079 171 L CA 1.314 56.122 54.840 -0.052 0.000 0.752 171 L CB -0.413 41.603 42.059 -0.073 0.000 0.906 171 L HN 0.125 nan 8.230 nan 0.000 0.436 172 I N -0.508 120.038 120.570 -0.040 0.000 2.335 172 I HA -0.332 3.833 4.170 -0.008 0.000 0.251 172 I C 2.427 178.530 176.117 -0.023 0.000 1.129 172 I CA 1.226 62.506 61.300 -0.034 0.000 1.402 172 I CB -0.456 37.529 38.000 -0.025 0.000 1.069 172 I HN 0.230 nan 8.210 nan 0.000 0.424 173 A N -0.284 122.525 122.820 -0.018 0.000 2.121 173 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 173 A C 2.151 179.726 177.584 -0.014 0.000 1.154 173 A CA 1.164 53.194 52.037 -0.012 0.000 0.679 173 A CB -0.220 18.775 19.000 -0.008 0.000 0.795 173 A HN 0.370 nan 8.150 nan 0.000 0.458 174 Q N -1.668 118.119 119.800 -0.022 0.000 2.398 174 Q HA 0.206 4.541 4.340 -0.008 0.000 0.204 174 Q C 1.424 177.412 176.000 -0.020 0.000 0.932 174 Q CA 1.143 56.932 55.803 -0.023 0.000 0.916 174 Q CB 0.554 29.271 28.738 -0.035 0.000 1.024 174 Q HN 0.723 nan 8.270 nan 0.000 0.504 175 G N 0.198 108.985 108.800 -0.022 0.000 4.460 175 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.182 175 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.182 175 G C -2.335 172.549 174.900 -0.026 0.000 1.512 175 G CA -0.257 44.834 45.100 -0.016 0.000 0.856 175 G HN 0.204 nan 8.290 nan 0.000 0.289 176 P HA 0.151 nan 4.420 nan 0.000 0.270 176 P C -0.192 177.074 177.300 -0.056 0.000 1.223 176 P CA 0.369 63.425 63.100 -0.074 0.000 0.785 176 P CB 1.540 33.162 31.700 -0.130 0.000 0.923 177 Q N 0.509 120.277 119.800 -0.054 0.000 2.378 177 Q HA 0.204 4.539 4.340 -0.008 0.000 0.216 177 Q C 0.117 176.094 176.000 -0.038 0.000 0.892 177 Q CA 0.289 56.072 55.803 -0.032 0.000 0.931 177 Q CB 0.270 28.998 28.738 -0.016 0.000 1.086 177 Q HN 0.486 nan 8.270 nan 0.000 0.528 178 I N 0.975 121.501 120.570 -0.074 0.000 2.533 178 I HA 0.346 4.511 4.170 -0.008 0.000 0.290 178 I C -1.094 174.946 176.117 -0.128 0.000 1.056 178 I CA -1.047 60.206 61.300 -0.077 0.000 1.057 178 I CB 2.371 40.326 38.000 -0.075 0.000 1.240 178 I HN -0.289 nan 8.210 nan 0.000 0.423 179 V N 6.420 126.282 119.914 -0.087 0.000 2.487 179 V HA 0.391 4.506 4.120 -0.008 0.000 0.298 179 V C -0.384 175.668 176.094 -0.070 0.000 1.028 179 V CA -0.613 61.623 62.300 -0.108 0.000 0.860 179 V CB 2.456 34.231 31.823 -0.079 0.000 0.991 179 V HN 0.503 nan 8.190 nan 0.000 0.427 180 L N 6.188 127.355 121.223 -0.093 0.000 2.294 180 L HA 0.537 4.872 4.340 -0.008 0.000 0.283 180 L C -0.589 176.270 176.870 -0.017 0.000 1.015 180 L CA -0.400 54.424 54.840 -0.026 0.000 0.831 180 L CB 1.713 43.776 42.059 0.007 0.000 1.217 180 L HN 0.486 nan 8.230 nan 0.000 0.420 181 V N 6.774 126.685 119.914 -0.005 0.000 2.313 181 V HA 0.038 4.153 4.120 -0.008 0.000 0.252 181 V C 1.434 177.543 176.094 0.025 0.000 1.112 181 V CA -0.279 62.014 62.300 -0.012 0.000 0.984 181 V CB 0.495 32.300 31.823 -0.030 0.000 1.157 181 V HN 0.816 nan 8.190 nan 0.000 0.493 182 K N 2.912 123.347 120.400 0.058 0.000 2.442 182 K HA -0.086 4.229 4.320 -0.008 0.000 0.198 182 K C 0.675 177.395 176.600 0.199 0.000 1.044 182 K CA 1.178 57.544 56.287 0.132 0.000 0.948 182 K CB 0.149 32.733 32.500 0.139 0.000 0.762 182 K HN 0.762 nan 8.250 nan 0.000 0.472 183 H N -0.501 118.519 119.070 -0.083 0.000 3.222 183 H HA 0.126 4.677 4.556 -0.008 0.000 0.315 183 H C -0.044 175.130 175.328 -0.258 0.000 1.116 183 H CA -0.547 55.308 56.048 -0.322 0.000 1.511 183 H CB 0.932 30.511 29.762 -0.305 0.000 2.059 183 H HN 0.023 nan 8.280 nan 0.000 0.420 184 L N 3.949 124.937 121.223 -0.392 0.000 2.240 184 L HA 0.045 4.380 4.340 -0.008 0.000 0.211 184 L C 1.877 178.472 176.870 -0.459 0.000 1.106 184 L CA 1.283 55.919 54.840 -0.339 0.000 0.793 184 L CB -0.518 41.405 42.059 -0.226 0.000 0.927 184 L HN 0.883 nan 8.230 nan 0.000 0.446 185 A N 1.527 123.868 122.820 -0.798 0.000 5.391 185 A HA -0.417 3.898 4.320 -0.008 0.000 0.315 185 A C 1.632 179.041 177.584 -0.292 0.000 1.874 185 A CA 2.188 53.851 52.037 -0.623 0.000 0.714 185 A CB -1.367 17.323 19.000 -0.516 0.000 1.335 185 A HN 0.550 nan 8.150 nan 0.000 0.382 186 R N 0.271 120.653 120.500 -0.196 0.000 2.237 186 R HA 0.305 4.640 4.340 -0.008 0.000 0.219 186 R C 1.876 178.105 176.300 -0.117 0.000 1.080 186 R CA 1.899 57.927 56.100 -0.119 0.000 0.995 186 R CB -0.490 29.763 30.300 -0.078 0.000 0.875 186 R HN 1.325 nan 8.270 nan 0.000 0.462 187 A N 1.336 124.067 122.820 -0.147 0.000 2.238 187 A HA 0.254 4.569 4.320 -0.008 0.000 0.208 187 A C 1.120 178.591 177.584 -0.189 0.000 1.177 187 A CA 0.336 52.289 52.037 -0.141 0.000 0.804 187 A CB -0.186 18.737 19.000 -0.127 0.000 0.823 187 A HN 0.460 nan 8.150 nan 0.000 0.482 188 G N -2.496 106.187 108.800 -0.195 0.000 2.543 188 G HA2 0.372 4.327 3.960 -0.008 0.000 0.290 188 G HA3 0.372 4.327 3.960 -0.008 0.000 0.290 188 G C 0.418 175.181 174.900 -0.228 0.000 1.310 188 G CA -0.379 44.581 45.100 -0.233 0.000 1.025 188 G HN 0.167 nan 8.290 nan 0.000 0.502 189 Y N -0.398 119.906 120.300 0.006 0.000 2.274 189 Y HA 0.122 4.667 4.550 -0.008 0.000 0.290 189 Y C 1.879 177.772 175.900 -0.011 0.000 1.145 189 Y CA 1.210 59.294 58.100 -0.027 0.000 1.203 189 Y CB -0.043 38.383 38.460 -0.056 0.000 0.984 189 Y HN 0.372 nan 8.280 nan 0.000 0.533 190 S N -1.343 114.432 115.700 0.126 0.000 2.541 190 S HA 0.438 4.903 4.470 -0.008 0.000 0.271 190 S C 0.144 174.765 174.600 0.034 0.000 1.133 190 S CA -0.857 57.389 58.200 0.077 0.000 0.876 190 S CB 1.381 64.638 63.200 0.094 0.000 1.105 190 S HN 0.202 nan 8.310 nan 0.000 0.470 191 R N 1.028 121.540 120.500 0.019 0.000 2.310 191 R HA 0.152 4.487 4.340 -0.008 0.000 0.202 191 R C -0.244 176.079 176.300 0.039 0.000 0.933 191 R CA 0.260 56.363 56.100 0.005 0.000 1.054 191 R CB 0.017 30.315 30.300 -0.003 0.000 0.985 191 R HN 0.548 nan 8.270 nan 0.000 0.489 192 D N 0.309 120.740 120.400 0.052 0.000 2.328 192 D HA 0.086 4.721 4.640 -0.008 0.000 0.221 192 D C 0.100 176.448 176.300 0.081 0.000 1.072 192 D CA 0.503 54.541 54.000 0.064 0.000 0.850 192 D CB 0.418 41.251 40.800 0.055 0.000 0.922 192 D HN -0.003 nan 8.370 nan 0.000 0.516 193 R N -0.171 120.382 120.500 0.088 0.000 2.740 193 R HA 0.307 4.642 4.340 -0.008 0.000 0.273 193 R C -1.202 175.177 176.300 0.132 0.000 0.998 193 R CA -0.858 55.306 56.100 0.107 0.000 0.900 193 R CB 1.830 32.189 30.300 0.098 0.000 1.223 193 R HN -0.077 nan 8.270 nan 0.000 0.466 194 F N 2.056 122.020 119.950 0.024 0.000 2.421 194 F HA 0.225 4.747 4.527 -0.008 0.000 0.358 194 F C -0.010 175.794 175.800 0.008 0.000 1.115 194 F CA 0.248 58.282 58.000 0.057 0.000 1.160 194 F CB 0.730 39.710 39.000 -0.033 0.000 1.123 194 F HN 0.326 nan 8.300 nan 0.000 0.508 195 E N 6.501 126.628 120.200 -0.122 0.000 2.244 195 E HA 0.578 4.923 4.350 -0.008 0.000 0.266 195 E C -0.773 175.753 176.600 -0.124 0.000 0.914 195 E CA -0.902 55.438 56.400 -0.101 0.000 0.794 195 E CB 2.485 32.149 29.700 -0.060 0.000 1.210 195 E HN 0.601 nan 8.360 nan 0.000 0.414 196 M N 1.428 120.948 119.600 -0.134 0.000 2.716 196 M HA 0.508 4.983 4.480 -0.008 0.000 0.278 196 M C -1.702 174.547 176.300 -0.084 0.000 1.281 196 M CA -1.086 54.186 55.300 -0.046 0.000 0.814 196 M CB 1.780 34.425 32.600 0.076 0.000 1.719 196 M HN 0.241 nan 8.290 nan 0.000 0.457 197 L N 1.833 123.055 121.223 -0.001 0.000 2.464 197 L HA 0.625 4.960 4.340 -0.008 0.000 0.266 197 L C -1.784 175.128 176.870 0.070 0.000 0.965 197 L CA -0.382 54.486 54.840 0.048 0.000 0.833 197 L CB 2.116 44.200 42.059 0.041 0.000 1.296 197 L HN 0.564 nan 8.230 nan 0.000 0.405 198 L N 5.376 126.677 121.223 0.129 0.000 2.319 198 L HA 0.811 5.146 4.340 -0.008 0.000 0.281 198 L C -1.162 175.807 176.870 0.166 0.000 1.005 198 L CA -0.252 54.661 54.840 0.121 0.000 0.828 198 L CB 1.603 43.732 42.059 0.117 0.000 1.227 198 L HN 0.331 nan 8.230 nan 0.000 0.415 199 V N 3.398 123.368 119.914 0.092 0.000 2.769 199 V HA 0.843 4.958 4.120 -0.008 0.000 0.312 199 V C 0.082 176.210 176.094 0.056 0.000 1.061 199 V CA -0.216 62.133 62.300 0.082 0.000 0.931 199 V CB 2.140 33.986 31.823 0.038 0.000 1.010 199 V HN 0.881 nan 8.190 nan 0.000 0.433 200 T N 0.027 114.619 114.554 0.064 0.000 2.838 200 T HA 0.702 5.047 4.350 -0.008 0.000 0.292 200 T C 0.976 175.694 174.700 0.029 0.000 1.113 200 T CA 0.029 62.155 62.100 0.043 0.000 1.008 200 T CB 1.882 70.790 68.868 0.068 0.000 1.259 200 T HN 0.799 nan 8.240 nan 0.000 0.520 201 A N 0.354 123.185 122.820 0.019 0.000 1.940 201 A HA -0.035 4.280 4.320 -0.008 0.000 0.219 201 A C 1.725 179.317 177.584 0.013 0.000 1.176 201 A CA 1.887 53.931 52.037 0.011 0.000 0.631 201 A CB -0.925 18.081 19.000 0.008 0.000 0.814 201 A HN 0.846 nan 8.150 nan 0.000 0.446 202 D N -0.741 119.672 120.400 0.022 0.000 2.324 202 D HA 0.077 4.712 4.640 -0.008 0.000 0.212 202 D C 0.820 177.125 176.300 0.010 0.000 0.984 202 D CA 0.976 54.987 54.000 0.018 0.000 0.885 202 D CB 0.175 40.993 40.800 0.029 0.000 0.996 202 D HN 0.865 nan 8.370 nan 0.000 0.505 203 E N -0.395 119.823 120.200 0.030 0.000 2.446 203 E HA 0.721 5.066 4.350 -0.008 0.000 0.276 203 E C -1.489 175.120 176.600 0.015 0.000 0.969 203 E CA -1.308 55.088 56.400 -0.008 0.000 0.800 203 E CB 2.563 32.276 29.700 0.023 0.000 1.341 203 E HN -0.114 nan 8.360 nan 0.000 0.460 204 A N 0.751 123.508 122.820 -0.106 0.000 2.517 204 A HA 0.583 4.898 4.320 -0.008 0.000 0.297 204 A C -2.288 175.195 177.584 -0.168 0.000 1.050 204 A CA -0.807 51.222 52.037 -0.013 0.000 0.694 204 A CB 0.804 19.801 19.000 -0.005 0.000 1.277 204 A HN 0.552 nan 8.150 nan 0.000 0.400 205 W N 2.170 123.509 121.300 0.065 0.000 2.656 205 W HA 0.578 5.233 4.660 -0.008 0.000 0.327 205 W C 0.070 176.657 176.519 0.114 0.000 1.041 205 W CA -0.119 57.279 57.345 0.089 0.000 1.229 205 W CB 1.357 30.858 29.460 0.067 0.000 1.397 205 W HN 0.782 nan 8.180 nan 0.000 0.479 206 H N 4.271 123.495 119.070 0.256 0.000 2.472 206 H HA 0.734 5.285 4.556 -0.008 0.000 0.338 206 H C -1.304 174.151 175.328 0.213 0.000 1.133 206 H CA -0.624 55.544 56.048 0.199 0.000 1.216 206 H CB 1.837 31.713 29.762 0.191 0.000 1.497 206 H HN 0.660 nan 8.280 nan 0.000 0.500 207 I N 2.908 123.208 120.570 -0.451 0.000 2.913 207 I HA 0.304 4.469 4.170 -0.008 0.000 0.302 207 I C -1.186 174.770 176.117 -0.269 0.000 1.246 207 I CA -0.281 60.922 61.300 -0.161 0.000 1.010 207 I CB 2.082 40.080 38.000 -0.004 0.000 1.259 207 I HN 0.735 nan 8.210 nan 0.000 0.434 208 S N 5.474 121.146 115.700 -0.047 0.000 2.618 208 S HA 0.912 5.377 4.470 -0.008 0.000 0.277 208 S C -1.022 173.469 174.600 -0.182 0.000 1.138 208 S CA -0.851 57.330 58.200 -0.032 0.000 0.844 208 S CB 2.389 65.665 63.200 0.127 0.000 1.127 208 S HN 0.899 nan 8.310 nan 0.000 0.474 209 R N -1.033 119.295 120.500 -0.288 0.000 2.710 209 R HA 0.740 5.075 4.340 -0.008 0.000 0.270 209 R C -3.558 172.538 176.300 -0.340 0.000 1.021 209 R CA -1.898 53.750 56.100 -0.755 0.000 0.889 209 R CB 0.288 29.801 30.300 -1.312 0.000 1.243 209 R HN 0.383 nan 8.270 nan 0.000 0.464 210 P HA 0.048 nan 4.420 nan 0.000 0.269 210 P C -0.526 176.820 177.300 0.077 0.000 1.215 210 P CA -0.279 62.791 63.100 -0.050 0.000 0.780 210 P CB 0.494 32.208 31.700 0.023 0.000 0.898 211 L N 1.486 122.784 121.223 0.126 0.000 2.439 211 L HA 0.312 4.647 4.340 -0.008 0.000 0.261 211 L C -0.158 176.786 176.870 0.124 0.000 1.153 211 L CA -0.621 54.319 54.840 0.166 0.000 0.808 211 L CB 0.833 42.983 42.059 0.151 0.000 1.126 211 L HN 0.063 nan 8.230 nan 0.000 0.460 212 V N 1.441 121.407 119.914 0.086 0.000 2.378 212 V HA 0.143 4.258 4.120 -0.008 0.000 0.288 212 V C -0.194 175.747 176.094 -0.254 0.000 1.016 212 V CA -0.750 61.481 62.300 -0.116 0.000 0.840 212 V CB 1.500 33.231 31.823 -0.153 0.000 0.994 212 V HN 0.640 nan 8.190 nan 0.000 0.431 213 D N 4.193 124.421 120.400 -0.287 0.000 2.338 213 D HA 0.158 4.793 4.640 -0.008 0.000 0.255 213 D C -0.097 175.978 176.300 -0.376 0.000 1.237 213 D CA 0.116 53.992 54.000 -0.208 0.000 0.883 213 D CB 0.758 41.497 40.800 -0.101 0.000 1.087 213 D HN 0.468 nan 8.370 nan 0.000 0.485 214 F N 2.313 122.287 119.950 0.041 0.000 2.654 214 F HA 0.242 4.764 4.527 -0.008 0.000 0.303 214 F C 1.777 177.605 175.800 0.047 0.000 1.099 214 F CA 0.142 58.170 58.000 0.047 0.000 1.270 214 F CB 0.672 39.709 39.000 0.061 0.000 1.024 214 F HN 0.652 nan 8.300 nan 0.000 0.548 215 G N 0.987 109.879 108.800 0.154 0.000 2.561 215 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.289 215 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.289 215 G C 0.978 175.944 174.900 0.110 0.000 1.169 215 G CA 0.452 45.614 45.100 0.104 0.000 0.980 215 G HN 0.004 nan 8.290 nan 0.000 0.550 216 M N 0.778 120.426 119.600 0.080 0.000 2.394 216 M HA 0.149 4.624 4.480 -0.008 0.000 0.266 216 M C 1.696 178.037 176.300 0.068 0.000 1.098 216 M CA 0.939 56.275 55.300 0.059 0.000 1.149 216 M CB -0.578 32.036 32.600 0.024 0.000 1.369 216 M HN 0.409 nan 8.290 nan 0.000 0.450 217 R N 1.928 122.472 120.500 0.073 0.000 2.612 217 R HA 0.159 4.494 4.340 -0.008 0.000 0.273 217 R C -0.127 176.312 176.300 0.231 0.000 1.376 217 R CA -0.215 55.933 56.100 0.079 0.000 1.171 217 R CB -0.182 30.070 30.300 -0.080 0.000 1.151 217 R HN 0.070 nan 8.270 nan 0.000 0.560 218 Q N 4.380 124.291 119.800 0.185 0.000 2.314 218 Q HA 0.166 4.501 4.340 -0.008 0.000 0.257 218 Q C -2.133 173.809 176.000 -0.097 0.000 0.975 218 Q CA -2.382 53.456 55.803 0.057 0.000 0.933 218 Q CB 0.819 29.601 28.738 0.073 0.000 1.195 218 Q HN 0.245 nan 8.270 nan 0.000 0.426 219 P HA -0.096 nan 4.420 nan 0.000 0.264 219 P C -0.667 176.371 177.300 -0.437 0.000 1.183 219 P CA 0.134 62.884 63.100 -0.584 0.000 0.763 219 P CB 0.585 31.848 31.700 -0.729 0.000 0.807 220 V N 2.139 121.743 119.914 -0.516 0.000 2.904 220 V HA 0.510 4.625 4.120 -0.008 0.000 0.305 220 V C 1.562 177.467 176.094 -0.314 0.000 1.067 220 V CA 1.155 63.176 62.300 -0.465 0.000 1.044 220 V CB 0.536 31.814 31.823 -0.908 0.000 1.050 220 V HN 1.002 nan 8.190 nan 0.000 0.475 221 G N 2.489 111.154 108.800 -0.224 0.000 2.176 221 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.232 221 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.232 221 G C 0.606 175.433 174.900 -0.121 0.000 0.986 221 G CA 0.258 45.271 45.100 -0.145 0.000 0.643 221 G HN 0.600 nan 8.290 nan 0.000 0.522 222 V N 1.105 120.937 119.914 -0.137 0.000 2.407 222 V HA -0.005 4.110 4.120 -0.008 0.000 0.248 222 V C 2.986 179.031 176.094 -0.083 0.000 1.055 222 V CA 3.198 65.416 62.300 -0.138 0.000 1.049 222 V CB -0.853 30.869 31.823 -0.168 0.000 0.662 222 V HN 0.710 nan 8.190 nan 0.000 0.455 223 G N -0.566 108.214 108.800 -0.032 0.000 2.421 223 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.217 223 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.217 223 G C 1.216 176.115 174.900 -0.002 0.000 1.143 223 G CA 0.784 45.894 45.100 0.018 0.000 0.784 223 G HN 0.518 nan 8.290 nan 0.000 0.541 224 D N 0.537 120.919 120.400 -0.029 0.000 2.117 224 D HA -0.082 4.553 4.640 -0.008 0.000 0.198 224 D C 2.746 179.002 176.300 -0.075 0.000 0.982 224 D CA 0.703 54.679 54.000 -0.041 0.000 0.828 224 D CB -0.290 40.485 40.800 -0.040 0.000 0.967 224 D HN 0.214 nan 8.370 nan 0.000 0.464 225 V N 1.274 121.140 119.914 -0.080 0.000 2.358 225 V HA -0.194 3.921 4.120 -0.008 0.000 0.246 225 V C 2.546 178.579 176.094 -0.103 0.000 1.047 225 V CA 1.762 64.004 62.300 -0.098 0.000 1.035 225 V CB -0.782 30.979 31.823 -0.104 0.000 0.658 225 V HN 0.202 nan 8.190 nan 0.000 0.452 226 T N -0.114 114.394 114.554 -0.077 0.000 2.708 226 T HA -0.182 4.162 4.350 -0.008 0.000 0.266 226 T C 2.155 176.834 174.700 -0.036 0.000 1.037 226 T CA 1.935 64.005 62.100 -0.049 0.000 1.146 226 T CB -0.264 68.602 68.868 -0.004 0.000 0.865 226 T HN 0.499 nan 8.240 nan 0.000 0.435 227 S N 0.944 116.622 115.700 -0.036 0.000 2.356 227 S HA -0.033 4.432 4.470 -0.008 0.000 0.223 227 S C 2.473 176.835 174.600 -0.396 0.000 1.032 227 S CA 1.167 59.312 58.200 -0.091 0.000 1.005 227 S CB -0.967 62.186 63.200 -0.077 0.000 0.867 227 S HN 0.633 nan 8.310 nan 0.000 0.449 228 G N 1.843 110.444 108.800 -0.330 0.000 2.446 228 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.217 228 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.217 228 G C 1.267 176.014 174.900 -0.255 0.000 1.168 228 G CA 0.740 45.641 45.100 -0.331 0.000 0.771 228 G HN 0.330 nan 8.290 nan 0.000 0.551 229 L N -0.035 121.072 121.223 -0.194 0.000 2.093 229 L HA 0.091 4.426 4.340 -0.008 0.000 0.208 229 L C 2.664 179.446 176.870 -0.147 0.000 1.085 229 L CA 0.971 55.701 54.840 -0.184 0.000 0.755 229 L CB -0.995 40.950 42.059 -0.190 0.000 0.904 229 L HN 0.247 nan 8.230 nan 0.000 0.435 230 L N -1.205 119.961 121.223 -0.094 0.000 2.083 230 L HA -0.183 4.152 4.340 -0.008 0.000 0.209 230 L C 2.304 179.179 176.870 0.010 0.000 1.083 230 L CA 1.373 56.210 54.840 -0.005 0.000 0.752 230 L CB -0.510 41.618 42.059 0.115 0.000 0.899 230 L HN 0.210 nan 8.230 nan 0.000 0.433 231 L N -1.248 119.928 121.223 -0.078 0.000 2.017 231 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 231 L C 2.413 179.240 176.870 -0.073 0.000 1.073 231 L CA 1.816 56.618 54.840 -0.063 0.000 0.745 231 L CB -0.807 41.071 42.059 -0.302 0.000 0.894 231 L HN 0.110 nan 8.230 nan 0.000 0.432 232 V N 0.090 119.930 119.914 -0.124 0.000 2.287 232 V HA -0.306 3.809 4.120 -0.008 0.000 0.248 232 V C 2.718 178.766 176.094 -0.077 0.000 1.053 232 V CA 1.916 64.149 62.300 -0.112 0.000 1.027 232 V CB -0.720 31.020 31.823 -0.139 0.000 0.646 232 V HN 0.444 nan 8.190 nan 0.000 0.447 233 K N -0.203 120.152 120.400 -0.075 0.000 2.032 233 K HA -0.144 4.171 4.320 -0.008 0.000 0.209 233 K C 2.139 178.725 176.600 -0.023 0.000 1.048 233 K CA 1.484 57.744 56.287 -0.044 0.000 0.927 233 K CB -0.590 31.883 32.500 -0.046 0.000 0.712 233 K HN 0.385 nan 8.250 nan 0.000 0.441 234 L N 0.921 122.137 121.223 -0.012 0.000 2.017 234 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 234 L C 2.558 179.425 176.870 -0.004 0.000 1.073 234 L CA 1.014 55.855 54.840 0.001 0.000 0.745 234 L CB -0.524 41.553 42.059 0.031 0.000 0.894 234 L HN 0.139 nan 8.230 nan 0.000 0.432 235 L N -0.027 121.188 121.223 -0.012 0.000 2.127 235 L HA -0.216 4.119 4.340 -0.008 0.000 0.211 235 L C 2.309 179.165 176.870 -0.023 0.000 1.089 235 L CA 1.209 56.036 54.840 -0.021 0.000 0.757 235 L CB -0.466 41.567 42.059 -0.044 0.000 0.899 235 L HN 0.519 nan 8.230 nan 0.000 0.434 236 Q N -0.134 119.651 119.800 -0.026 0.000 2.228 236 Q HA 0.161 4.496 4.340 -0.008 0.000 0.211 236 Q C 1.003 176.996 176.000 -0.012 0.000 0.890 236 Q CA 0.558 56.349 55.803 -0.020 0.000 0.953 236 Q CB 0.388 29.112 28.738 -0.024 0.000 1.053 236 Q HN 0.373 nan 8.270 nan 0.000 0.471 237 G N 0.123 108.917 108.800 -0.010 0.000 2.176 237 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.253 237 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.253 237 G C 0.360 175.255 174.900 -0.009 0.000 0.979 237 G CA -0.125 44.971 45.100 -0.007 0.000 0.641 237 G HN 0.813 nan 8.290 nan 0.000 0.530 238 A N 0.629 123.443 122.820 -0.011 0.000 2.483 238 A HA 0.639 4.954 4.320 -0.008 0.000 0.238 238 A C 1.203 178.765 177.584 -0.037 0.000 1.070 238 A CA 1.246 53.272 52.037 -0.019 0.000 0.770 238 A CB 0.085 19.079 19.000 -0.010 0.000 1.008 238 A HN 1.826 nan 8.150 nan 0.000 0.497 239 T N 0.293 114.812 114.554 -0.059 0.000 2.788 239 T HA 0.369 4.714 4.350 -0.008 0.000 0.287 239 T C 1.342 175.949 174.700 -0.156 0.000 1.007 239 T CA -0.283 61.764 62.100 -0.089 0.000 1.005 239 T CB 0.262 69.064 68.868 -0.110 0.000 1.012 239 T HN 0.413 nan 8.240 nan 0.000 0.530 240 L N 0.290 121.391 121.223 -0.203 0.000 1.989 240 L HA -0.177 4.158 4.340 -0.008 0.000 0.211 240 L C 3.252 179.805 176.870 -0.529 0.000 1.071 240 L CA 1.916 56.578 54.840 -0.297 0.000 0.749 240 L CB -0.684 41.218 42.059 -0.261 0.000 0.890 240 L HN 0.855 nan 8.230 nan 0.000 0.431 241 Q N 0.165 119.442 119.800 -0.872 0.000 2.096 241 Q HA -0.257 4.078 4.340 -0.008 0.000 0.204 241 Q C 2.038 177.828 176.000 -0.350 0.000 0.982 241 Q CA 1.878 57.143 55.803 -0.897 0.000 0.850 241 Q CB 0.059 28.165 28.738 -1.052 0.000 0.901 241 Q HN 0.535 nan 8.270 nan 0.000 0.422 242 E N -0.113 119.950 120.200 -0.228 0.000 2.047 242 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 242 E C 1.952 178.537 176.600 -0.026 0.000 0.987 242 E CA 0.898 57.247 56.400 -0.084 0.000 0.799 242 E CB -0.152 29.512 29.700 -0.059 0.000 0.752 242 E HN 0.469 nan 8.360 nan 0.000 0.449 243 A N 1.249 124.032 122.820 -0.061 0.000 1.865 243 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 243 A C 2.193 179.772 177.584 -0.008 0.000 1.191 243 A CA 1.324 53.346 52.037 -0.024 0.000 0.623 243 A CB -0.686 18.288 19.000 -0.042 0.000 0.826 243 A HN 0.240 nan 8.150 nan 0.000 0.444 244 L N 0.007 121.198 121.223 -0.053 0.000 2.046 244 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 244 L C 2.257 179.154 176.870 0.045 0.000 1.077 244 L CA 2.334 57.167 54.840 -0.012 0.000 0.747 244 L CB -0.555 41.480 42.059 -0.041 0.000 0.896 244 L HN 0.531 nan 8.230 nan 0.000 0.432 245 E N -1.565 118.666 120.200 0.052 0.000 2.072 245 E HA -0.269 4.076 4.350 -0.008 0.000 0.191 245 E C 2.011 178.737 176.600 0.209 0.000 0.985 245 E CA 1.341 57.821 56.400 0.134 0.000 0.801 245 E CB -0.316 29.467 29.700 0.138 0.000 0.750 245 E HN 0.711 nan 8.360 nan 0.000 0.452 246 H N 0.324 119.427 119.070 0.055 0.000 2.326 246 H HA -0.090 4.461 4.556 -0.008 0.000 0.301 246 H C 2.218 177.580 175.328 0.056 0.000 1.081 246 H CA 1.029 57.111 56.048 0.057 0.000 1.334 246 H CB 0.283 30.056 29.762 0.018 0.000 1.385 246 H HN -0.051 nan 8.280 nan 0.000 0.504 247 V N 0.450 120.414 119.914 0.083 0.000 2.332 247 V HA -0.272 3.842 4.120 -0.008 0.000 0.248 247 V C 2.388 178.504 176.094 0.037 0.000 1.055 247 V CA 2.248 64.538 62.300 -0.018 0.000 1.038 247 V CB -0.590 31.212 31.823 -0.034 0.000 0.651 247 V HN 0.595 nan 8.190 nan 0.000 0.450 248 T N 0.147 114.750 114.554 0.081 0.000 2.777 248 T HA -0.110 4.234 4.350 -0.008 0.000 0.266 248 T C 2.042 176.833 174.700 0.152 0.000 1.040 248 T CA 1.500 63.631 62.100 0.052 0.000 1.141 248 T CB -0.375 68.522 68.868 0.049 0.000 0.868 248 T HN 0.571 nan 8.240 nan 0.000 0.444 249 A N 1.515 124.540 122.820 0.343 0.000 1.873 249 A HA 0.234 4.549 4.320 -0.008 0.000 0.215 249 A C 2.661 180.459 177.584 0.357 0.000 1.186 249 A CA 1.717 54.056 52.037 0.503 0.000 0.616 249 A CB -1.161 18.084 19.000 0.408 0.000 0.823 249 A HN 0.488 nan 8.150 nan 0.000 0.442 250 A N -0.544 122.432 122.820 0.259 0.000 1.883 250 A HA -0.044 4.271 4.320 -0.008 0.000 0.217 250 A C 2.237 179.863 177.584 0.071 0.000 1.186 250 A CA 1.881 54.015 52.037 0.162 0.000 0.624 250 A CB -1.053 17.995 19.000 0.080 0.000 0.822 250 A HN 0.404 nan 8.150 nan 0.000 0.444 251 V N -1.400 118.523 119.914 0.016 0.000 2.407 251 V HA -0.274 3.841 4.120 -0.008 0.000 0.248 251 V C 2.350 178.409 176.094 -0.058 0.000 1.055 251 V CA 2.131 64.389 62.300 -0.069 0.000 1.049 251 V CB -0.962 30.768 31.823 -0.155 0.000 0.662 251 V HN 0.709 nan 8.190 nan 0.000 0.455 252 Y N 1.283 121.506 120.300 -0.128 0.000 2.165 252 Y HA -0.217 4.328 4.550 -0.008 0.000 0.286 252 Y C 2.579 178.438 175.900 -0.068 0.000 1.155 252 Y CA 1.838 59.857 58.100 -0.136 0.000 1.164 252 Y CB -0.133 38.270 38.460 -0.094 0.000 0.978 252 Y HN 0.294 nan 8.280 nan 0.000 0.513 253 E N 0.247 120.425 120.200 -0.038 0.000 2.077 253 E HA -0.198 4.146 4.350 -0.008 0.000 0.193 253 E C 2.406 178.944 176.600 -0.102 0.000 0.989 253 E CA 1.612 57.971 56.400 -0.068 0.000 0.800 253 E CB -0.467 29.281 29.700 0.079 0.000 0.746 253 E HN 0.586 nan 8.360 nan 0.000 0.452 254 I N 0.798 121.323 120.570 -0.075 0.000 2.208 254 I HA -0.288 3.877 4.170 -0.008 0.000 0.245 254 I C 2.429 178.496 176.117 -0.084 0.000 1.097 254 I CA 0.912 62.167 61.300 -0.074 0.000 1.363 254 I CB -0.266 37.684 38.000 -0.082 0.000 1.051 254 I HN 0.098 nan 8.210 nan 0.000 0.413 255 M N 0.358 119.887 119.600 -0.119 0.000 2.086 255 M HA -0.129 4.346 4.480 -0.008 0.000 0.261 255 M C 2.609 178.890 176.300 -0.032 0.000 1.067 255 M CA 1.725 57.011 55.300 -0.023 0.000 1.116 255 M CB -1.450 31.111 32.600 -0.066 0.000 1.348 255 M HN 0.326 nan 8.290 nan 0.000 0.407 256 V N -2.940 116.803 119.914 -0.286 0.000 2.515 256 V HA -0.141 3.974 4.120 -0.008 0.000 0.250 256 V C 2.058 178.096 176.094 -0.093 0.000 1.058 256 V CA 2.034 64.179 62.300 -0.259 0.000 1.064 256 V CB -1.756 29.829 31.823 -0.396 0.000 0.675 256 V HN 0.347 nan 8.190 nan 0.000 0.461 257 T N 0.516 115.036 114.554 -0.058 0.000 2.904 257 T HA -0.087 4.258 4.350 -0.008 0.000 0.267 257 T C 1.925 176.646 174.700 0.034 0.000 1.059 257 T CA 1.960 64.055 62.100 -0.008 0.000 1.137 257 T CB -0.440 68.422 68.868 -0.009 0.000 0.879 257 T HN 0.655 nan 8.240 nan 0.000 0.467 258 T N 1.704 116.299 114.554 0.068 0.000 2.746 258 T HA -0.057 4.288 4.350 -0.008 0.000 0.267 258 T C 1.952 176.809 174.700 0.262 0.000 1.039 258 T CA 1.082 63.263 62.100 0.134 0.000 1.142 258 T CB -0.082 68.848 68.868 0.103 0.000 0.866 258 T HN 0.371 nan 8.240 nan 0.000 0.444 259 K N 1.081 121.648 120.400 0.278 0.000 2.001 259 K HA 0.015 4.330 4.320 -0.008 0.000 0.208 259 K C 2.577 179.207 176.600 0.049 0.000 1.048 259 K CA 1.167 57.525 56.287 0.119 0.000 0.932 259 K CB -0.367 31.985 32.500 -0.247 0.000 0.715 259 K HN 0.243 nan 8.250 nan 0.000 0.437 260 A N 1.099 123.930 122.820 0.017 0.000 1.986 260 A HA -0.174 4.141 4.320 -0.008 0.000 0.220 260 A C 1.958 179.564 177.584 0.037 0.000 1.171 260 A CA 1.814 53.860 52.037 0.015 0.000 0.640 260 A CB -0.454 18.550 19.000 0.008 0.000 0.811 260 A HN 0.418 nan 8.150 nan 0.000 0.451 261 M N -1.547 118.088 119.600 0.057 0.000 2.561 261 M HA 0.046 4.521 4.480 -0.008 0.000 0.238 261 M C 0.050 176.400 176.300 0.083 0.000 1.131 261 M CA 0.309 55.646 55.300 0.062 0.000 1.046 261 M CB 0.137 32.772 32.600 0.057 0.000 1.532 261 M HN 0.444 nan 8.290 nan 0.000 0.497 262 Q N 0.862 120.726 119.800 0.106 0.000 2.453 262 Q HA -0.163 4.172 4.340 -0.008 0.000 0.294 262 Q C -0.557 175.536 176.000 0.155 0.000 1.295 262 Q CA 0.583 56.464 55.803 0.129 0.000 0.853 262 Q CB -1.260 27.531 28.738 0.088 0.000 1.193 262 Q HN 0.439 nan 8.270 nan 0.000 0.461 263 E N -0.706 119.597 120.200 0.171 0.000 2.248 263 E HA 0.149 4.494 4.350 -0.008 0.000 0.272 263 E C -0.017 176.692 176.600 0.182 0.000 1.008 263 E CA -0.342 56.154 56.400 0.160 0.000 0.856 263 E CB 0.765 30.528 29.700 0.104 0.000 1.120 263 E HN 0.248 nan 8.360 nan 0.000 0.397 264 Y N 1.256 121.581 120.300 0.042 0.000 2.503 264 Y HA 0.122 4.667 4.550 -0.008 0.000 0.277 264 Y C 0.214 176.093 175.900 -0.036 0.000 1.102 264 Y CA 0.446 58.532 58.100 -0.024 0.000 1.261 264 Y CB 0.784 39.240 38.460 -0.006 0.000 1.096 264 Y HN 0.288 nan 8.280 nan 0.000 0.546 265 E N 1.805 121.952 120.200 -0.087 0.000 2.227 265 E HA 0.152 4.497 4.350 -0.008 0.000 0.282 265 E C -0.539 176.009 176.600 -0.087 0.000 1.015 265 E CA -0.460 55.865 56.400 -0.125 0.000 0.823 265 E CB 1.529 31.224 29.700 -0.008 0.000 1.081 265 E HN 0.286 nan 8.360 nan 0.000 0.396 266 L N 3.504 124.651 121.223 -0.127 0.000 2.628 266 L HA -0.131 4.204 4.340 -0.008 0.000 0.274 266 L C 0.892 177.712 176.870 -0.083 0.000 1.209 266 L CA 0.418 55.178 54.840 -0.133 0.000 0.930 266 L CB 0.276 42.246 42.059 -0.149 0.000 1.183 266 L HN 0.245 nan 8.230 nan 0.000 0.492 267 Q N 4.085 123.831 119.800 -0.090 0.000 3.247 267 Q HA 0.029 4.364 4.340 -0.008 0.000 0.326 267 Q C 1.271 177.183 176.000 -0.146 0.000 1.402 267 Q CA -0.095 55.653 55.803 -0.092 0.000 0.994 267 Q CB 0.164 28.880 28.738 -0.036 0.000 1.647 267 Q HN 0.762 nan 8.270 nan 0.000 0.523 268 V N -2.774 116.973 119.914 -0.279 0.000 2.720 268 V HA -0.172 3.943 4.120 -0.008 0.000 0.256 268 V C 1.700 177.749 176.094 -0.076 0.000 1.082 268 V CA 1.153 63.336 62.300 -0.196 0.000 1.101 268 V CB -0.653 30.993 31.823 -0.295 0.000 0.693 268 V HN 0.236 nan 8.190 nan 0.000 0.479 269 V N 0.564 120.332 119.914 -0.243 0.000 2.426 269 V HA 0.116 4.231 4.120 -0.008 0.000 0.242 269 V C 3.002 179.035 176.094 -0.102 0.000 1.036 269 V CA 1.546 63.659 62.300 -0.312 0.000 1.044 269 V CB -0.714 30.828 31.823 -0.469 0.000 0.688 269 V HN 0.554 nan 8.190 nan 0.000 0.462 270 A N 0.348 123.121 122.820 -0.079 0.000 1.908 270 A HA -0.109 4.206 4.320 -0.008 0.000 0.218 270 A C 2.086 179.674 177.584 0.008 0.000 1.181 270 A CA 2.111 54.131 52.037 -0.028 0.000 0.627 270 A CB -0.602 18.386 19.000 -0.021 0.000 0.818 270 A HN 0.618 nan 8.150 nan 0.000 0.445 271 A N -0.019 122.808 122.820 0.012 0.000 2.337 271 A HA 0.215 4.530 4.320 -0.008 0.000 0.227 271 A C 1.763 179.389 177.584 0.071 0.000 1.259 271 A CA 0.675 52.731 52.037 0.033 0.000 0.870 271 A CB -0.637 18.369 19.000 0.010 0.000 0.927 271 A HN 0.771 nan 8.150 nan 0.000 0.497 272 Q N 0.169 120.044 119.800 0.126 0.000 2.173 272 Q HA -0.277 4.058 4.340 -0.008 0.000 0.208 272 Q C 0.571 176.627 176.000 0.094 0.000 0.989 272 Q CA 2.003 57.916 55.803 0.183 0.000 0.872 272 Q CB -0.545 28.421 28.738 0.381 0.000 0.909 272 Q HN 0.436 nan 8.270 nan 0.000 0.420 273 D N 0.696 121.144 120.400 0.079 0.000 2.219 273 D HA -0.063 4.572 4.640 -0.008 0.000 0.205 273 D C 1.564 177.899 176.300 0.058 0.000 0.970 273 D CA 0.914 54.948 54.000 0.057 0.000 0.851 273 D CB -0.064 40.764 40.800 0.047 0.000 0.943 273 D HN 0.372 nan 8.370 nan 0.000 0.488 274 R N -0.103 120.437 120.500 0.067 0.000 2.310 274 R HA 0.233 4.568 4.340 -0.008 0.000 0.202 274 R C 1.957 178.320 176.300 0.105 0.000 0.933 274 R CA -0.034 56.116 56.100 0.084 0.000 1.054 274 R CB 0.360 30.715 30.300 0.092 0.000 0.985 274 R HN 0.231 nan 8.270 nan 0.000 0.489 275 I N 0.090 120.712 120.570 0.085 0.000 2.339 275 I HA -0.124 4.041 4.170 -0.008 0.000 0.245 275 I C 2.380 178.587 176.117 0.150 0.000 1.096 275 I CA 0.981 62.329 61.300 0.081 0.000 1.408 275 I CB -0.204 37.804 38.000 0.013 0.000 1.092 275 I HN 0.130 nan 8.210 nan 0.000 0.423 276 A N 0.273 123.153 122.820 0.099 0.000 1.929 276 A HA -0.038 4.277 4.320 -0.008 0.000 0.216 276 A C 1.295 178.945 177.584 0.111 0.000 1.176 276 A CA 1.126 53.235 52.037 0.120 0.000 0.628 276 A CB -0.041 18.981 19.000 0.037 0.000 0.816 276 A HN 0.256 nan 8.150 nan 0.000 0.444 277 K N 0.363 120.804 120.400 0.068 0.000 2.753 277 K HA 0.301 4.616 4.320 -0.008 0.000 0.185 277 K C -3.031 173.594 176.600 0.041 0.000 1.071 277 K CA -1.873 54.422 56.287 0.014 0.000 0.999 277 K CB 1.439 33.937 32.500 -0.003 0.000 1.244 277 K HN 0.121 nan 8.250 nan 0.000 0.594 278 P HA -0.018 nan 4.420 nan 0.000 0.267 278 P C -0.120 177.233 177.300 0.088 0.000 1.200 278 P CA 0.170 63.348 63.100 0.129 0.000 0.772 278 P CB 0.686 32.498 31.700 0.185 0.000 0.855 279 E N -0.212 120.064 120.200 0.128 0.000 2.481 279 E HA 0.046 4.391 4.350 -0.008 0.000 0.198 279 E C 0.144 176.694 176.600 -0.084 0.000 1.027 279 E CA 0.069 56.480 56.400 0.019 0.000 0.900 279 E CB 0.107 29.808 29.700 0.003 0.000 0.993 279 E HN 0.568 nan 8.360 nan 0.000 0.482 280 H N -0.355 118.733 119.070 0.031 0.000 2.529 280 H HA 0.224 4.775 4.556 -0.009 0.000 0.348 280 H C -1.427 173.762 175.328 -0.232 0.000 1.152 280 H CA -0.607 55.378 56.048 -0.105 0.000 1.202 280 H CB 1.776 31.549 29.762 0.017 0.000 1.562 280 H HN 0.087 nan 8.280 nan 0.000 0.515 281 Y N 2.783 122.775 120.300 -0.514 0.000 2.331 281 Y HA 0.358 4.903 4.550 -0.009 0.000 0.334 281 Y C -1.735 173.710 175.900 -0.759 0.000 0.960 281 Y CA -0.816 57.008 58.100 -0.460 0.000 1.130 281 Y CB 0.722 39.035 38.460 -0.246 0.000 1.164 281 Y HN 0.390 nan 8.280 nan 0.000 0.458 282 F N 4.144 123.876 119.950 -0.364 0.000 2.477 282 F HA 0.334 4.856 4.527 -0.009 0.000 0.335 282 F C 0.114 175.600 175.800 -0.522 0.000 1.130 282 F CA -0.911 56.821 58.000 -0.448 0.000 0.948 282 F CB 2.056 40.939 39.000 -0.194 0.000 1.154 282 F HN 0.380 nan 8.300 nan 0.000 0.439 283 S N 2.688 118.113 115.700 -0.457 0.000 2.513 283 S HA 0.748 5.213 4.470 -0.008 0.000 0.276 283 S C -0.110 174.532 174.600 0.069 0.000 1.254 283 S CA -0.569 57.517 58.200 -0.191 0.000 1.053 283 S CB 0.492 63.595 63.200 -0.161 0.000 0.958 283 S HN 0.731 nan 8.310 nan 0.000 0.491 284 A N 4.380 127.302 122.820 0.170 0.000 2.327 284 A HA 0.623 4.938 4.320 -0.008 0.000 0.283 284 A C 0.212 178.046 177.584 0.416 0.000 1.127 284 A CA -0.445 51.766 52.037 0.290 0.000 0.810 284 A CB 0.418 19.582 19.000 0.273 0.000 1.066 284 A HN 0.756 nan 8.150 nan 0.000 0.492 285 T N 2.106 116.905 114.554 0.408 0.000 2.797 285 T HA 0.371 4.715 4.350 -0.008 0.000 0.279 285 T C -0.138 174.612 174.700 0.083 0.000 0.991 285 T CA -0.482 61.772 62.100 0.257 0.000 0.979 285 T CB 0.997 69.975 68.868 0.183 0.000 0.943 285 T HN 0.628 nan 8.240 nan 0.000 0.444 286 K N 4.489 124.707 120.400 -0.303 0.000 2.276 286 K HA 0.408 4.723 4.320 -0.008 0.000 0.285 286 K C 0.001 176.361 176.600 -0.399 0.000 1.062 286 K CA -0.521 55.244 56.287 -0.871 0.000 0.918 286 K CB 0.364 32.100 32.500 -1.273 0.000 1.055 286 K HN 0.518 nan 8.250 nan 0.000 0.477 287 L N 0.000 121.037 121.223 -0.310 0.000 2.949 287 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 287 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 287 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502