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 3n3v_1_C DATA FIRST_RESID 3 DATA SEQUENCE TIKCVVVGDG AVGKTCLLIS YTTNKFPSEY VPTVFDNYAV TVMIGGEPYT DATA SEQUENCE LGLFDTAGQE DYDRLRPLSY PQTDVFLVCF SVVSPSSFEN VKEKWVPEIT DATA SEQUENCE HHCPKTPFLL VGTQIDLRDD PSTIEKLAKN KQKPITPETA EKLARDLKAV DATA SEQUENCE KYVECSALTQ KGLKNVFDEA ILAALE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.743 174.700 0.072 0.000 1.109 3 T CA 0.000 62.140 62.100 0.067 0.000 1.349 3 T CB 0.000 68.909 68.868 0.069 0.000 0.612 4 I N 3.054 123.677 120.570 0.087 0.000 2.301 4 I HA 0.329 4.486 4.170 -0.021 0.000 0.292 4 I C 0.543 176.703 176.117 0.070 0.000 1.046 4 I CA -0.506 60.833 61.300 0.064 0.000 1.282 4 I CB 0.867 38.904 38.000 0.063 0.000 1.409 4 I HN 0.326 nan 8.210 nan 0.000 0.484 5 K N 6.638 127.051 120.400 0.021 0.000 2.316 5 K HA 0.271 4.579 4.320 -0.021 0.000 0.289 5 K C -0.980 175.586 176.600 -0.056 0.000 1.070 5 K CA -0.366 55.923 56.287 0.003 0.000 0.928 5 K CB 0.888 33.290 32.500 -0.163 0.000 1.039 5 K HN 0.685 nan 8.250 nan 0.000 0.480 6 C N 5.731 125.082 119.300 0.085 0.000 2.301 6 C HA 0.541 4.988 4.460 -0.021 0.000 0.323 6 C C -0.799 174.253 174.990 0.103 0.000 1.265 6 C CA -0.537 58.507 59.018 0.043 0.000 1.503 6 C CB 0.096 27.926 27.740 0.149 0.000 2.195 6 C HN 0.610 nan 8.230 nan 0.000 0.477 7 V N 7.179 127.028 119.914 -0.108 0.000 2.417 7 V HA 0.445 4.552 4.120 -0.021 0.000 0.291 7 V C -0.084 176.095 176.094 0.142 0.000 1.024 7 V CA -0.431 61.887 62.300 0.030 0.000 0.861 7 V CB 1.672 33.418 31.823 -0.129 0.000 0.985 7 V HN 0.705 nan 8.190 nan 0.000 0.436 8 V N 6.253 126.282 119.914 0.191 0.000 2.383 8 V HA 0.574 4.681 4.120 -0.021 0.000 0.275 8 V C 0.059 176.192 176.094 0.064 0.000 1.036 8 V CA -0.321 62.051 62.300 0.120 0.000 0.889 8 V CB 1.454 33.340 31.823 0.106 0.000 0.985 8 V HN 0.758 nan 8.190 nan 0.000 0.459 9 V N 2.052 121.934 119.914 -0.052 0.000 3.074 9 V HA 1.166 5.273 4.120 -0.021 0.000 0.314 9 V C 0.073 175.744 176.094 -0.704 0.000 1.117 9 V CA -0.124 61.977 62.300 -0.330 0.000 1.014 9 V CB 1.607 33.274 31.823 -0.260 0.000 1.057 9 V HN 1.438 nan 8.190 nan 0.000 0.438 10 G N 0.499 108.421 108.800 -1.463 0.000 2.347 10 G HA2 0.278 4.225 3.960 -0.021 0.000 0.321 10 G HA3 0.278 4.225 3.960 -0.021 0.000 0.321 10 G C -1.618 172.927 174.900 -0.590 0.000 1.412 10 G CA -0.607 43.661 45.100 -1.386 0.000 0.990 10 G HN 0.940 nan 8.290 nan 0.000 0.637 11 D N -0.098 120.344 120.400 0.070 0.000 2.390 11 D HA 0.438 5.066 4.640 -0.021 0.000 0.236 11 D C 1.351 177.754 176.300 0.171 0.000 1.189 11 D CA 1.288 55.496 54.000 0.347 0.000 0.887 11 D CB 0.547 41.558 40.800 0.351 0.000 1.198 11 D HN 0.802 nan 8.370 nan 0.000 0.444 12 G N -0.456 108.462 108.800 0.196 0.000 2.491 12 G HA2 0.364 4.312 3.960 -0.021 0.000 0.238 12 G HA3 0.364 4.312 3.960 -0.021 0.000 0.238 12 G C 0.737 175.705 174.900 0.113 0.000 1.277 12 G CA 0.217 45.399 45.100 0.136 0.000 0.851 12 G HN 0.897 nan 8.290 nan 0.000 0.573 13 A N -0.141 122.732 122.820 0.087 0.000 3.383 13 A HA -0.223 4.084 4.320 -0.021 0.000 0.264 13 A C 1.874 179.503 177.584 0.075 0.000 1.154 13 A CA 2.094 54.179 52.037 0.080 0.000 1.179 13 A CB -2.247 16.805 19.000 0.086 0.000 1.133 13 A HN 2.208 nan 8.150 nan 0.000 0.933 14 V N -3.274 116.681 119.914 0.070 0.000 3.217 14 V HA 0.497 4.604 4.120 -0.021 0.000 0.264 14 V C 1.882 177.995 176.094 0.032 0.000 1.135 14 V CA 1.524 63.859 62.300 0.058 0.000 1.142 14 V CB -0.316 31.542 31.823 0.057 0.000 0.754 14 V HN 2.518 nan 8.190 nan 0.000 0.484 15 G N 0.222 109.043 108.800 0.036 0.000 2.141 15 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.164 15 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.164 15 G C 0.526 175.438 174.900 0.021 0.000 1.009 15 G CA 0.286 45.411 45.100 0.042 0.000 0.677 15 G HN 0.465 nan 8.290 nan 0.000 0.508 16 K N -0.404 120.000 120.400 0.007 0.000 2.032 16 K HA -0.083 4.224 4.320 -0.021 0.000 0.209 16 K C 2.524 179.129 176.600 0.008 0.000 1.048 16 K CA 1.941 58.229 56.287 0.001 0.000 0.927 16 K CB -0.212 32.283 32.500 -0.009 0.000 0.712 16 K HN 0.355 nan 8.250 nan 0.000 0.441 17 T N 0.611 115.168 114.554 0.004 0.000 2.812 17 T HA -0.103 4.234 4.350 -0.021 0.000 0.264 17 T C 2.123 176.757 174.700 -0.110 0.000 1.042 17 T CA 0.926 63.011 62.100 -0.025 0.000 1.140 17 T CB -0.298 68.583 68.868 0.021 0.000 0.870 17 T HN 0.282 nan 8.240 nan 0.000 0.445 18 C N 1.785 121.044 119.300 -0.069 0.000 2.422 18 C HA 0.022 4.470 4.460 -0.021 0.000 0.279 18 C C 2.621 177.600 174.990 -0.019 0.000 1.305 18 C CA 0.561 59.520 59.018 -0.098 0.000 1.757 18 C CB -1.431 26.283 27.740 -0.044 0.000 1.962 18 C HN 0.676 nan 8.230 nan 0.000 0.499 19 L N -0.767 120.473 121.223 0.030 0.000 2.156 19 L HA 0.046 4.373 4.340 -0.021 0.000 0.208 19 L C 2.152 179.067 176.870 0.075 0.000 1.095 19 L CA 1.780 56.674 54.840 0.090 0.000 0.770 19 L CB -1.001 41.112 42.059 0.090 0.000 0.914 19 L HN 0.190 nan 8.230 nan 0.000 0.439 20 L N -0.255 120.931 121.223 -0.061 0.000 2.027 20 L HA -0.132 4.195 4.340 -0.021 0.000 0.206 20 L C 2.672 179.236 176.870 -0.510 0.000 1.074 20 L CA 1.434 56.121 54.840 -0.254 0.000 0.745 20 L CB -0.417 41.389 42.059 -0.420 0.000 0.898 20 L HN 0.284 nan 8.230 nan 0.000 0.433 21 I N -1.280 118.939 120.570 -0.584 0.000 2.315 21 I HA -0.270 3.887 4.170 -0.021 0.000 0.248 21 I C 2.789 178.780 176.117 -0.210 0.000 1.117 21 I CA 1.111 62.123 61.300 -0.480 0.000 1.404 21 I CB -0.242 37.553 38.000 -0.342 0.000 1.071 21 I HN 0.194 nan 8.210 nan 0.000 0.419 22 S N 0.074 115.719 115.700 -0.093 0.000 2.382 22 S HA -0.239 4.218 4.470 -0.021 0.000 0.228 22 S C 2.140 176.767 174.600 0.045 0.000 1.027 22 S CA 1.262 59.480 58.200 0.031 0.000 0.991 22 S CB -0.335 62.965 63.200 0.166 0.000 0.823 22 S HN 0.485 nan 8.310 nan 0.000 0.469 23 Y N 2.524 122.763 120.300 -0.102 0.000 2.163 23 Y HA -0.093 4.445 4.550 -0.021 0.000 0.288 23 Y C 2.737 178.542 175.900 -0.158 0.000 1.136 23 Y CA 2.247 60.261 58.100 -0.144 0.000 1.147 23 Y CB -1.076 37.187 38.460 -0.329 0.000 0.987 23 Y HN 0.462 nan 8.280 nan 0.000 0.509 24 T N -3.707 110.693 114.554 -0.257 0.000 2.985 24 T HA -0.092 4.245 4.350 -0.021 0.000 0.266 24 T C 1.595 176.195 174.700 -0.166 0.000 1.076 24 T CA 1.457 63.416 62.100 -0.235 0.000 1.135 24 T CB -0.886 67.960 68.868 -0.037 0.000 0.890 24 T HN 0.480 nan 8.240 nan 0.000 0.480 25 T N -1.745 112.724 114.554 -0.142 0.000 3.023 25 T HA 0.247 4.584 4.350 -0.021 0.000 0.253 25 T C 0.753 175.410 174.700 -0.072 0.000 1.038 25 T CA 0.200 62.241 62.100 -0.097 0.000 0.962 25 T CB -0.620 68.197 68.868 -0.085 0.000 1.018 25 T HN 0.451 nan 8.240 nan 0.000 0.521 26 N N 0.511 119.168 118.700 -0.072 0.000 2.753 26 N HA -0.146 4.581 4.740 -0.021 0.000 0.251 26 N C -0.966 174.547 175.510 0.005 0.000 1.097 26 N CA 0.960 53.992 53.050 -0.031 0.000 0.786 26 N CB -0.962 37.500 38.487 -0.040 0.000 1.137 26 N HN 0.574 nan 8.380 nan 0.000 0.566 27 K N 0.066 120.471 120.400 0.008 0.000 2.482 27 K HA 0.338 4.645 4.320 -0.021 0.000 0.251 27 K C -1.164 175.478 176.600 0.069 0.000 0.936 27 K CA -0.739 55.572 56.287 0.040 0.000 0.791 27 K CB 1.610 34.116 32.500 0.010 0.000 1.213 27 K HN 0.040 nan 8.250 nan 0.000 0.428 28 F N 4.759 124.693 119.950 -0.027 0.000 2.444 28 F HA 0.264 4.778 4.527 -0.022 0.000 0.360 28 F C -1.929 173.855 175.800 -0.028 0.000 1.106 28 F CA -1.907 56.077 58.000 -0.027 0.000 1.170 28 F CB 0.492 39.479 39.000 -0.021 0.000 1.113 28 F HN 0.325 nan 8.300 nan 0.000 0.521 29 P HA 0.126 nan 4.420 nan 0.000 0.271 29 P C -0.220 176.774 177.300 -0.510 0.000 1.216 29 P CA -0.013 62.827 63.100 -0.434 0.000 0.771 29 P CB 1.107 32.573 31.700 -0.390 0.000 0.864 30 S N 0.198 115.775 115.700 -0.205 0.000 2.520 30 S HA 0.117 4.575 4.470 -0.021 0.000 0.219 30 S C 0.736 175.261 174.600 -0.126 0.000 1.028 30 S CA -0.194 57.945 58.200 -0.100 0.000 0.921 30 S CB 0.035 63.239 63.200 0.007 0.000 0.844 30 S HN 0.276 nan 8.310 nan 0.000 0.495 31 E N 0.941 121.058 120.200 -0.139 0.000 3.341 31 E HA 0.351 4.689 4.350 -0.021 0.000 0.310 31 E C -0.708 175.765 176.600 -0.211 0.000 0.616 31 E CA -0.785 55.511 56.400 -0.173 0.000 2.067 31 E CB -0.354 29.303 29.700 -0.071 0.000 2.001 31 E HN 0.360 nan 8.360 nan 0.000 0.503 32 Y N 0.046 120.323 120.300 -0.039 0.000 2.578 32 Y HA 0.199 4.736 4.550 -0.022 0.000 0.339 32 Y C 0.499 176.370 175.900 -0.048 0.000 1.231 32 Y CA 0.301 58.380 58.100 -0.034 0.000 1.461 32 Y CB 0.477 38.925 38.460 -0.020 0.000 1.323 32 Y HN -0.073 nan 8.280 nan 0.000 0.590 33 V N 4.621 124.630 119.914 0.158 0.000 2.925 33 V HA 0.449 4.556 4.120 -0.021 0.000 0.311 33 V C -2.187 173.959 176.094 0.086 0.000 1.104 33 V CA -2.194 60.145 62.300 0.066 0.000 0.954 33 V CB 2.293 34.105 31.823 -0.018 0.000 1.022 33 V HN 0.631 nan 8.190 nan 0.000 0.427 34 P HA 0.180 nan 4.420 nan 0.000 0.269 34 P C 0.893 178.230 177.300 0.061 0.000 1.209 34 P CA 0.043 63.180 63.100 0.061 0.000 0.776 34 P CB 0.502 32.246 31.700 0.073 0.000 0.876 35 T N -1.718 112.861 114.554 0.042 0.000 2.867 35 T HA 0.003 4.340 4.350 -0.021 0.000 0.268 35 T C 0.609 175.323 174.700 0.023 0.000 1.057 35 T CA 0.682 62.801 62.100 0.032 0.000 1.136 35 T CB -0.211 68.667 68.868 0.016 0.000 0.874 35 T HN 0.172 nan 8.240 nan 0.000 0.466 36 V N 1.706 121.634 119.914 0.023 0.000 2.462 36 V HA 0.396 4.503 4.120 -0.021 0.000 0.288 36 V C -0.671 175.472 176.094 0.082 0.000 1.020 36 V CA -1.562 60.761 62.300 0.040 0.000 0.857 36 V CB 1.101 32.910 31.823 -0.024 0.000 1.013 36 V HN 0.492 nan 8.190 nan 0.000 0.431 37 F N 3.935 123.870 119.950 -0.025 0.000 2.602 37 F HA 0.100 4.614 4.527 -0.022 0.000 0.385 37 F C 0.892 176.665 175.800 -0.046 0.000 1.063 37 F CA 0.226 58.204 58.000 -0.038 0.000 1.233 37 F CB 0.423 39.408 39.000 -0.025 0.000 1.067 37 F HN 0.530 nan 8.300 nan 0.000 0.564 38 D N 6.059 126.094 120.400 -0.609 0.000 2.458 38 D HA -0.080 4.548 4.640 -0.021 0.000 0.243 38 D C 0.058 175.990 176.300 -0.613 0.000 1.146 38 D CA 0.124 53.820 54.000 -0.507 0.000 0.877 38 D CB 0.269 40.804 40.800 -0.442 0.000 1.176 38 D HN 0.562 nan 8.370 nan 0.000 0.461 39 N N 2.256 120.710 118.700 -0.410 0.000 2.356 39 N HA -0.113 4.615 4.740 -0.021 0.000 0.252 39 N C -0.900 174.409 175.510 -0.336 0.000 1.241 39 N CA 0.220 52.941 53.050 -0.548 0.000 0.861 39 N CB 0.592 38.364 38.487 -1.191 0.000 1.075 39 N HN 0.373 nan 8.380 nan 0.000 0.461 40 Y N 0.687 120.781 120.300 -0.345 0.000 2.470 40 Y HA 0.526 5.063 4.550 -0.022 0.000 0.341 40 Y C -1.241 174.617 175.900 -0.071 0.000 1.021 40 Y CA -0.948 57.050 58.100 -0.169 0.000 1.025 40 Y CB 1.603 40.037 38.460 -0.043 0.000 1.266 40 Y HN 0.832 nan 8.280 nan 0.000 0.448 41 A N 4.491 126.937 122.820 -0.624 0.000 2.306 41 A HA 0.784 5.091 4.320 -0.021 0.000 0.314 41 A C -1.437 175.761 177.584 -0.644 0.000 1.164 41 A CA -0.483 51.285 52.037 -0.449 0.000 0.822 41 A CB 1.209 20.046 19.000 -0.273 0.000 1.130 41 A HN 0.947 nan 8.150 nan 0.000 0.496 42 V N 1.391 121.135 119.914 -0.283 0.000 3.007 42 V HA 0.651 4.758 4.120 -0.021 0.000 0.311 42 V C -0.298 175.753 176.094 -0.073 0.000 1.120 42 V CA -0.338 61.843 62.300 -0.198 0.000 0.980 42 V CB 2.585 34.342 31.823 -0.110 0.000 1.033 42 V HN 0.950 nan 8.190 nan 0.000 0.429 43 T N 4.898 119.418 114.554 -0.057 0.000 2.743 43 T HA 0.586 4.924 4.350 -0.021 0.000 0.293 43 T C -0.542 174.180 174.700 0.037 0.000 0.945 43 T CA -0.154 61.944 62.100 -0.004 0.000 1.030 43 T CB 1.039 69.894 68.868 -0.021 0.000 0.912 43 T HN 0.554 nan 8.240 nan 0.000 0.483 44 V N 4.738 124.716 119.914 0.107 0.000 2.448 44 V HA 0.442 4.549 4.120 -0.021 0.000 0.295 44 V C -0.188 176.019 176.094 0.188 0.000 1.025 44 V CA -0.940 61.449 62.300 0.149 0.000 0.859 44 V CB 1.692 33.632 31.823 0.196 0.000 0.988 44 V HN 0.775 nan 8.190 nan 0.000 0.431 45 M N 6.263 125.947 119.600 0.141 0.000 2.084 45 M HA 0.524 4.991 4.480 -0.021 0.000 0.351 45 M C -0.857 175.542 176.300 0.165 0.000 1.240 45 M CA 0.006 55.389 55.300 0.138 0.000 1.083 45 M CB 0.643 33.287 32.600 0.074 0.000 1.593 45 M HN 0.344 nan 8.290 nan 0.000 0.463 46 I N 3.627 124.344 120.570 0.246 0.000 2.439 46 I HA 0.361 4.518 4.170 -0.021 0.000 0.285 46 I C 0.838 177.067 176.117 0.188 0.000 1.021 46 I CA -0.566 60.852 61.300 0.197 0.000 1.091 46 I CB 0.997 39.092 38.000 0.157 0.000 1.242 46 I HN 0.860 nan 8.210 nan 0.000 0.439 47 G N 4.710 113.574 108.800 0.107 0.000 2.323 47 G HA2 -0.114 3.833 3.960 -0.021 0.000 0.292 47 G HA3 -0.114 3.833 3.960 -0.021 0.000 0.292 47 G C 1.056 175.997 174.900 0.068 0.000 1.040 47 G CA 0.837 45.985 45.100 0.080 0.000 0.942 47 G HN 1.631 nan 8.290 nan 0.000 0.506 48 G N -1.593 107.241 108.800 0.057 0.000 2.184 48 G HA2 -0.176 3.772 3.960 -0.021 0.000 0.264 48 G HA3 -0.176 3.772 3.960 -0.021 0.000 0.264 48 G C 0.116 175.020 174.900 0.007 0.000 0.975 48 G CA 1.210 46.327 45.100 0.029 0.000 0.642 48 G HN 1.288 nan 8.290 nan 0.000 0.536 49 E N 0.898 121.109 120.200 0.018 0.000 2.171 49 E HA 0.608 4.945 4.350 -0.021 0.000 0.271 49 E C -2.544 173.953 176.600 -0.171 0.000 0.916 49 E CA -2.296 54.041 56.400 -0.105 0.000 0.774 49 E CB 1.934 31.539 29.700 -0.159 0.000 1.128 49 E HN 0.112 nan 8.360 nan 0.000 0.403 50 P HA 0.177 nan 4.420 nan 0.000 0.282 50 P C -1.260 175.838 177.300 -0.337 0.000 1.262 50 P CA -0.063 62.940 63.100 -0.161 0.000 0.773 50 P CB 0.262 31.895 31.700 -0.113 0.000 0.879 51 Y N 0.231 120.540 120.300 0.014 0.000 2.393 51 Y HA 0.373 4.911 4.550 -0.021 0.000 0.341 51 Y C 0.863 176.771 175.900 0.014 0.000 0.988 51 Y CA -0.476 57.634 58.100 0.017 0.000 1.078 51 Y CB 1.448 39.926 38.460 0.029 0.000 1.203 51 Y HN 0.136 nan 8.280 nan 0.000 0.453 52 T N 4.968 119.606 114.554 0.141 0.000 2.727 52 T HA 0.312 4.649 4.350 -0.021 0.000 0.298 52 T C -0.901 173.859 174.700 0.100 0.000 0.942 52 T CA -0.344 61.802 62.100 0.076 0.000 0.997 52 T CB 0.083 68.969 68.868 0.030 0.000 0.917 52 T HN 0.302 nan 8.240 nan 0.000 0.487 53 L N 4.358 125.633 121.223 0.087 0.000 2.276 53 L HA 0.654 4.981 4.340 -0.021 0.000 0.286 53 L C 0.446 177.374 176.870 0.096 0.000 1.024 53 L CA -0.200 54.707 54.840 0.112 0.000 0.826 53 L CB 0.722 42.868 42.059 0.145 0.000 1.211 53 L HN 0.666 nan 8.230 nan 0.000 0.422 54 G N 6.481 115.371 108.800 0.150 0.000 2.356 54 G HA2 0.467 4.414 3.960 -0.021 0.000 0.300 54 G HA3 0.467 4.414 3.960 -0.021 0.000 0.300 54 G C -0.643 174.449 174.900 0.319 0.000 1.107 54 G CA -0.482 44.744 45.100 0.211 0.000 0.960 54 G HN 0.579 nan 8.290 nan 0.000 0.418 55 L N 2.464 123.780 121.223 0.155 0.000 2.264 55 L HA 0.480 4.808 4.340 -0.021 0.000 0.289 55 L C -0.654 176.272 176.870 0.093 0.000 1.044 55 L CA -0.507 54.477 54.840 0.240 0.000 0.807 55 L CB 0.999 43.210 42.059 0.252 0.000 1.192 55 L HN 0.382 nan 8.230 nan 0.000 0.425 56 F N 1.230 121.284 119.950 0.174 0.000 2.493 56 F HA 0.330 4.844 4.527 -0.021 0.000 0.329 56 F C 0.271 176.176 175.800 0.175 0.000 1.126 56 F CA -0.753 57.341 58.000 0.158 0.000 0.937 56 F CB 1.809 40.875 39.000 0.109 0.000 1.146 56 F HN 0.402 nan 8.300 nan 0.000 0.442 57 D N 1.285 121.866 120.400 0.301 0.000 2.387 57 D HA 0.599 5.226 4.640 -0.021 0.000 0.255 57 D C -0.459 175.957 176.300 0.193 0.000 1.081 57 D CA 0.078 54.218 54.000 0.232 0.000 0.994 57 D CB 1.767 42.707 40.800 0.234 0.000 1.127 57 D HN 0.606 nan 8.370 nan 0.000 0.513 58 T N -2.424 112.207 114.554 0.127 0.000 2.843 58 T HA 0.726 5.063 4.350 -0.021 0.000 0.302 58 T C -0.975 173.736 174.700 0.018 0.000 1.232 58 T CA -1.017 61.139 62.100 0.092 0.000 1.009 58 T CB 1.101 70.064 68.868 0.158 0.000 1.254 58 T HN 0.360 nan 8.240 nan 0.000 0.504 59 A N 0.457 123.250 122.820 -0.044 0.000 2.279 59 A HA 0.674 4.981 4.320 -0.021 0.000 0.306 59 A C 1.371 179.029 177.584 0.123 0.000 1.300 59 A CA -0.159 51.827 52.037 -0.084 0.000 0.925 59 A CB -0.131 18.557 19.000 -0.520 0.000 1.152 59 A HN 1.266 nan 8.150 nan 0.000 0.544 60 G N 1.760 110.658 108.800 0.164 0.000 2.464 60 G HA2 0.109 4.057 3.960 -0.021 0.000 0.217 60 G HA3 0.109 4.057 3.960 -0.021 0.000 0.217 60 G C 0.654 175.830 174.900 0.459 0.000 1.138 60 G CA 0.292 45.588 45.100 0.328 0.000 0.793 60 G HN 0.738 nan 8.290 nan 0.000 0.539 61 Q N -0.104 119.892 119.800 0.327 0.000 2.474 61 Q HA 0.277 4.604 4.340 -0.021 0.000 0.256 61 Q C 1.181 177.326 176.000 0.243 0.000 1.048 61 Q CA 0.074 56.041 55.803 0.274 0.000 0.922 61 Q CB 0.939 29.824 28.738 0.245 0.000 1.288 61 Q HN 0.418 nan 8.270 nan 0.000 0.484 62 E N 0.692 120.972 120.200 0.132 0.000 2.204 62 E HA -0.238 4.099 4.350 -0.021 0.000 0.194 62 E C 0.467 177.084 176.600 0.028 0.000 0.989 62 E CA 0.890 57.322 56.400 0.054 0.000 0.824 62 E CB 0.215 29.918 29.700 0.005 0.000 0.756 62 E HN 0.593 nan 8.360 nan 0.000 0.477 63 D N -0.118 120.285 120.400 0.006 0.000 2.190 63 D HA -0.198 4.429 4.640 -0.021 0.000 0.200 63 D C 0.690 176.850 176.300 -0.233 0.000 0.992 63 D CA 1.189 55.098 54.000 -0.152 0.000 0.854 63 D CB -0.158 40.482 40.800 -0.265 0.000 0.936 63 D HN 0.399 nan 8.370 nan 0.000 0.462 64 Y N 0.648 120.972 120.300 0.039 0.000 2.532 64 Y HA 0.084 4.624 4.550 -0.017 0.000 0.283 64 Y C 1.411 177.321 175.900 0.016 0.000 1.181 64 Y CA -0.358 57.762 58.100 0.034 0.000 1.256 64 Y CB 0.334 38.830 38.460 0.060 0.000 1.112 64 Y HN -0.204 nan 8.280 nan 0.000 0.521 65 D N 0.423 120.877 120.400 0.089 0.000 2.123 65 D HA -0.201 4.426 4.640 -0.021 0.000 0.196 65 D C 2.233 178.517 176.300 -0.026 0.000 0.992 65 D CA 1.252 55.265 54.000 0.021 0.000 0.833 65 D CB 0.026 40.812 40.800 -0.023 0.000 0.954 65 D HN 0.278 nan 8.370 nan 0.000 0.455 66 R N 0.237 120.727 120.500 -0.018 0.000 2.092 66 R HA -0.002 4.325 4.340 -0.021 0.000 0.231 66 R C 2.335 178.616 176.300 -0.032 0.000 1.119 66 R CA 0.728 56.811 56.100 -0.027 0.000 0.970 66 R CB -0.355 29.935 30.300 -0.017 0.000 0.864 66 R HN 0.182 nan 8.270 nan 0.000 0.440 67 L N 0.143 121.375 121.223 0.015 0.000 2.068 67 L HA -0.038 4.289 4.340 -0.021 0.000 0.204 67 L C 2.613 179.455 176.870 -0.046 0.000 1.076 67 L CA 1.114 55.971 54.840 0.027 0.000 0.753 67 L CB -0.375 41.769 42.059 0.142 0.000 0.910 67 L HN 0.281 nan 8.230 nan 0.000 0.439 68 R N 0.356 120.834 120.500 -0.037 0.000 2.133 68 R HA -0.219 4.108 4.340 -0.021 0.000 0.245 68 R C -0.614 175.380 176.300 -0.511 0.000 1.137 68 R CA 2.420 58.444 56.100 -0.126 0.000 0.947 68 R CB -1.301 29.010 30.300 0.019 0.000 0.865 68 R HN 0.298 nan 8.270 nan 0.000 0.437 69 P HA -0.138 nan 4.420 nan 0.000 0.219 69 P C 0.943 177.891 177.300 -0.587 0.000 1.146 69 P CA 0.887 63.347 63.100 -1.066 0.000 0.808 69 P CB -0.077 31.235 31.700 -0.646 0.000 0.779 70 L N -1.036 120.012 121.223 -0.291 0.000 2.349 70 L HA -0.107 4.221 4.340 -0.021 0.000 0.220 70 L C 1.583 178.410 176.870 -0.072 0.000 1.130 70 L CA 1.724 56.495 54.840 -0.114 0.000 0.791 70 L CB -1.222 40.805 42.059 -0.053 0.000 0.918 70 L HN 0.050 nan 8.230 nan 0.000 0.444 71 S N -1.655 113.973 115.700 -0.120 0.000 2.575 71 S HA 0.023 4.480 4.470 -0.021 0.000 0.215 71 S C 1.525 176.214 174.600 0.148 0.000 0.966 71 S CA -0.216 57.998 58.200 0.022 0.000 0.911 71 S CB 0.026 63.281 63.200 0.092 0.000 0.780 71 S HN 0.334 nan 8.310 nan 0.000 0.514 72 Y N 1.415 121.748 120.300 0.056 0.000 2.337 72 Y HA 0.207 4.744 4.550 -0.021 0.000 0.293 72 Y C -1.810 174.103 175.900 0.022 0.000 1.123 72 Y CA -1.777 56.385 58.100 0.104 0.000 1.201 72 Y CB -2.201 36.412 38.460 0.254 0.000 1.011 72 Y HN 0.119 nan 8.280 nan 0.000 0.545 73 P HA -0.096 nan 4.420 nan 0.000 0.263 73 P C 0.244 177.544 177.300 0.000 0.000 1.168 73 P CA 1.105 64.250 63.100 0.076 0.000 0.759 73 P CB 0.156 31.884 31.700 0.048 0.000 0.782 74 Q N -0.479 119.321 119.800 -0.001 0.000 2.437 74 Q HA -0.238 4.090 4.340 -0.021 0.000 0.274 74 Q C -0.766 175.170 176.000 -0.106 0.000 1.165 74 Q CA 1.154 56.934 55.803 -0.038 0.000 0.925 74 Q CB -3.246 25.474 28.738 -0.031 0.000 1.327 74 Q HN 0.383 nan 8.270 nan 0.000 0.505 75 T N 1.585 116.053 114.554 -0.143 0.000 2.916 75 T HA 0.130 4.467 4.350 -0.021 0.000 0.303 75 T C 0.893 175.464 174.700 -0.214 0.000 1.025 75 T CA 0.221 62.139 62.100 -0.303 0.000 1.142 75 T CB 0.729 69.240 68.868 -0.594 0.000 0.947 75 T HN 0.166 nan 8.240 nan 0.000 0.544 76 D N 0.884 121.158 120.400 -0.209 0.000 2.380 76 D HA 0.191 4.818 4.640 -0.021 0.000 0.212 76 D C 0.339 176.574 176.300 -0.109 0.000 1.021 76 D CA 0.487 54.421 54.000 -0.110 0.000 0.884 76 D CB 0.690 41.452 40.800 -0.062 0.000 1.001 76 D HN 0.304 nan 8.370 nan 0.000 0.506 77 V N 0.360 120.152 119.914 -0.203 0.000 3.000 77 V HA 0.362 4.470 4.120 -0.021 0.000 0.300 77 V C -1.907 174.039 176.094 -0.247 0.000 1.251 77 V CA -0.786 61.441 62.300 -0.121 0.000 0.972 77 V CB 1.916 33.711 31.823 -0.047 0.000 1.065 77 V HN -0.199 nan 8.190 nan 0.000 0.431 78 F N 5.624 125.599 119.950 0.042 0.000 2.458 78 F HA 0.734 5.250 4.527 -0.019 0.000 0.330 78 F C -0.234 175.594 175.800 0.046 0.000 1.082 78 F CA -0.774 57.240 58.000 0.024 0.000 0.995 78 F CB 1.869 40.868 39.000 -0.003 0.000 1.170 78 F HN 0.253 nan 8.300 nan 0.000 0.478 79 L N 3.787 125.127 121.223 0.195 0.000 2.277 79 L HA 0.419 4.746 4.340 -0.021 0.000 0.284 79 L C -0.606 176.312 176.870 0.081 0.000 1.028 79 L CA -0.528 54.359 54.840 0.078 0.000 0.835 79 L CB 1.150 43.172 42.059 -0.061 0.000 1.215 79 L HN 0.258 nan 8.230 nan 0.000 0.425 80 V N 3.276 123.268 119.914 0.130 0.000 2.320 80 V HA 0.265 4.372 4.120 -0.021 0.000 0.265 80 V C 0.038 176.192 176.094 0.100 0.000 1.048 80 V CA -0.471 61.872 62.300 0.071 0.000 0.865 80 V CB 0.705 32.617 31.823 0.148 0.000 1.043 80 V HN 0.771 nan 8.190 nan 0.000 0.474 81 C N 6.303 125.587 119.300 -0.026 0.000 2.358 81 C HA 0.852 5.299 4.460 -0.021 0.000 0.342 81 C C -0.101 174.971 174.990 0.138 0.000 1.234 81 C CA -0.867 58.151 59.018 -0.000 0.000 1.969 81 C CB 0.101 27.786 27.740 -0.091 0.000 2.346 81 C HN 0.850 nan 8.230 nan 0.000 0.525 82 F N 0.199 120.202 119.950 0.088 0.000 2.601 82 F HA 0.669 5.183 4.527 -0.022 0.000 0.309 82 F C -0.334 175.541 175.800 0.125 0.000 1.089 82 F CA -0.769 57.316 58.000 0.142 0.000 0.940 82 F CB 0.953 40.117 39.000 0.272 0.000 1.273 82 F HN 0.430 nan 8.300 nan 0.000 0.450 83 S N 1.643 117.443 115.700 0.166 0.000 2.505 83 S HA 0.297 4.754 4.470 -0.021 0.000 0.276 83 S C 1.092 175.784 174.600 0.153 0.000 1.274 83 S CA -0.206 58.025 58.200 0.052 0.000 1.053 83 S CB 1.019 64.275 63.200 0.093 0.000 0.919 83 S HN 1.294 nan 8.310 nan 0.000 0.490 84 V N 3.945 123.859 119.914 0.000 0.000 3.078 84 V HA -0.010 4.097 4.120 -0.021 0.000 0.265 84 V C 1.316 177.465 176.094 0.093 0.000 1.122 84 V CA 1.651 64.010 62.300 0.099 0.000 1.141 84 V CB -1.101 30.734 31.823 0.019 0.000 0.735 84 V HN 0.931 nan 8.190 nan 0.000 0.498 85 V N -2.783 117.177 119.914 0.078 0.000 3.214 85 V HA 0.510 4.617 4.120 -0.021 0.000 0.330 85 V C 0.632 176.779 176.094 0.089 0.000 1.403 85 V CA 0.525 62.862 62.300 0.063 0.000 1.143 85 V CB -0.103 31.742 31.823 0.036 0.000 1.098 85 V HN 0.379 nan 8.190 nan 0.000 0.463 86 S N 1.374 117.160 115.700 0.144 0.000 2.542 86 S HA 0.558 5.016 4.470 -0.021 0.000 0.245 86 S C -1.664 173.059 174.600 0.206 0.000 1.325 86 S CA -0.974 57.321 58.200 0.159 0.000 1.176 86 S CB 1.591 64.893 63.200 0.169 0.000 1.045 86 S HN 0.263 nan 8.310 nan 0.000 0.481 87 P HA -0.146 nan 4.420 nan 0.000 0.216 87 P C 1.705 179.122 177.300 0.194 0.000 1.150 87 P CA 1.278 64.482 63.100 0.173 0.000 0.843 87 P CB 0.053 31.818 31.700 0.109 0.000 0.787 88 S N -0.637 115.154 115.700 0.151 0.000 2.383 88 S HA -0.139 4.318 4.470 -0.021 0.000 0.227 88 S C 2.107 176.804 174.600 0.161 0.000 1.026 88 S CA 1.553 59.829 58.200 0.126 0.000 0.981 88 S CB -1.615 61.646 63.200 0.101 0.000 0.818 88 S HN 0.268 nan 8.310 nan 0.000 0.472 89 S N 0.774 116.609 115.700 0.225 0.000 2.423 89 S HA -0.013 4.444 4.470 -0.021 0.000 0.231 89 S C 1.577 176.369 174.600 0.320 0.000 1.014 89 S CA 0.673 59.050 58.200 0.294 0.000 0.965 89 S CB -0.898 62.492 63.200 0.317 0.000 0.785 89 S HN 0.532 nan 8.310 nan 0.000 0.495 90 F N 2.869 122.869 119.950 0.083 0.000 2.163 90 F HA 0.141 4.657 4.527 -0.019 0.000 0.297 90 F C 2.319 178.029 175.800 -0.150 0.000 1.094 90 F CA 1.280 59.145 58.000 -0.225 0.000 1.290 90 F CB -0.314 38.462 39.000 -0.374 0.000 1.017 90 F HN 0.062 nan 8.300 nan 0.000 0.483 91 E N 0.512 120.627 120.200 -0.142 0.000 2.110 91 E HA -0.223 4.114 4.350 -0.021 0.000 0.193 91 E C 1.833 178.329 176.600 -0.174 0.000 0.988 91 E CA 1.433 57.702 56.400 -0.219 0.000 0.804 91 E CB -0.837 28.825 29.700 -0.063 0.000 0.745 91 E HN 0.606 nan 8.360 nan 0.000 0.458 92 N N 0.158 118.832 118.700 -0.042 0.000 2.309 92 N HA -0.103 4.624 4.740 -0.021 0.000 0.182 92 N C 1.855 177.389 175.510 0.041 0.000 1.018 92 N CA 0.530 53.571 53.050 -0.016 0.000 0.876 92 N CB 0.142 38.686 38.487 0.094 0.000 0.972 92 N HN -0.083 nan 8.380 nan 0.000 0.434 93 V N 1.485 121.454 119.914 0.092 0.000 2.282 93 V HA -0.319 3.788 4.120 -0.021 0.000 0.249 93 V C 2.279 178.342 176.094 -0.052 0.000 1.057 93 V CA 1.772 64.134 62.300 0.102 0.000 1.032 93 V CB -0.394 31.380 31.823 -0.082 0.000 0.645 93 V HN 0.368 nan 8.190 nan 0.000 0.447 94 K N -0.702 119.584 120.400 -0.190 0.000 2.137 94 K HA -0.106 4.202 4.320 -0.021 0.000 0.202 94 K C 2.097 178.607 176.600 -0.149 0.000 1.052 94 K CA 1.008 57.189 56.287 -0.176 0.000 0.961 94 K CB -0.003 32.358 32.500 -0.231 0.000 0.741 94 K HN 0.352 nan 8.250 nan 0.000 0.452 95 E N 0.534 120.636 120.200 -0.162 0.000 2.158 95 E HA -0.119 4.218 4.350 -0.021 0.000 0.191 95 E C 1.516 177.990 176.600 -0.211 0.000 0.982 95 E CA 1.043 57.344 56.400 -0.164 0.000 0.823 95 E CB 0.351 29.961 29.700 -0.150 0.000 0.766 95 E HN 0.344 nan 8.360 nan 0.000 0.468 96 K N -1.164 119.060 120.400 -0.292 0.000 2.494 96 K HA 0.036 4.343 4.320 -0.021 0.000 0.201 96 K C 1.800 178.144 176.600 -0.427 0.000 1.338 96 K CA -0.035 55.972 56.287 -0.467 0.000 0.935 96 K CB -0.221 31.803 32.500 -0.794 0.000 1.514 96 K HN -0.056 nan 8.250 nan 0.000 0.490 97 W N 1.138 122.382 121.300 -0.093 0.000 2.380 97 W HA -0.117 4.537 4.660 -0.009 0.000 0.317 97 W C 2.121 178.491 176.519 -0.248 0.000 1.196 97 W CA 0.842 58.110 57.345 -0.128 0.000 1.307 97 W CB -0.542 28.864 29.460 -0.090 0.000 1.157 97 W HN 0.005 nan 8.180 nan 0.000 0.483 98 V N 2.105 121.967 119.914 -0.086 0.000 2.343 98 V HA -0.171 3.936 4.120 -0.021 0.000 0.247 98 V C -0.761 175.196 176.094 -0.228 0.000 1.051 98 V CA 1.933 64.031 62.300 -0.338 0.000 1.036 98 V CB -1.513 30.077 31.823 -0.388 0.000 0.654 98 V HN -0.095 nan 8.190 nan 0.000 0.451 99 P HA -0.159 nan 4.420 nan 0.000 0.217 99 P C 1.625 178.904 177.300 -0.036 0.000 1.150 99 P CA 1.944 64.988 63.100 -0.093 0.000 0.832 99 P CB -0.013 31.621 31.700 -0.110 0.000 0.787 100 E N 0.479 120.667 120.200 -0.020 0.000 2.051 100 E HA -0.171 4.166 4.350 -0.021 0.000 0.192 100 E C 1.915 178.625 176.600 0.183 0.000 0.991 100 E CA 1.308 57.801 56.400 0.154 0.000 0.799 100 E CB -0.596 29.180 29.700 0.127 0.000 0.748 100 E HN 0.248 nan 8.360 nan 0.000 0.449 101 I N -0.485 120.015 120.570 -0.118 0.000 2.617 101 I HA -0.070 4.088 4.170 -0.021 0.000 0.256 101 I C 2.327 178.316 176.117 -0.212 0.000 1.167 101 I CA 1.434 62.491 61.300 -0.405 0.000 1.469 101 I CB -0.672 36.665 38.000 -1.106 0.000 1.098 101 I HN 0.094 nan 8.210 nan 0.000 0.436 102 T N -2.419 112.055 114.554 -0.133 0.000 2.985 102 T HA -0.168 4.169 4.350 -0.021 0.000 0.266 102 T C 2.023 176.728 174.700 0.007 0.000 1.076 102 T CA 1.250 63.321 62.100 -0.048 0.000 1.135 102 T CB -0.789 68.054 68.868 -0.041 0.000 0.890 102 T HN 0.552 nan 8.240 nan 0.000 0.480 103 H N 0.658 119.682 119.070 -0.078 0.000 2.384 103 H HA 0.017 4.564 4.556 -0.015 0.000 0.300 103 H C 1.607 176.823 175.328 -0.187 0.000 1.057 103 H CA 1.227 57.180 56.048 -0.159 0.000 1.370 103 H CB -0.030 29.580 29.762 -0.252 0.000 1.417 103 H HN 0.483 nan 8.280 nan 0.000 0.527 104 H N -1.644 117.479 119.070 0.089 0.000 2.551 104 H HA 0.144 4.683 4.556 -0.028 0.000 0.271 104 H C 0.201 175.632 175.328 0.171 0.000 0.984 104 H CA 0.292 56.419 56.048 0.130 0.000 1.164 104 H CB 0.393 30.347 29.762 0.320 0.000 1.437 104 H HN 0.155 nan 8.280 nan 0.000 0.550 105 C N 2.226 121.630 119.300 0.174 0.000 3.079 105 C HA 0.231 4.678 4.460 -0.021 0.000 0.246 105 C C -2.709 172.345 174.990 0.107 0.000 1.025 105 C CA -1.260 57.864 59.018 0.176 0.000 1.081 105 C CB -0.747 27.165 27.740 0.287 0.000 1.757 105 C HN 0.108 nan 8.230 nan 0.000 0.646 106 P HA 0.254 nan 4.420 nan 0.000 0.269 106 P C -0.085 177.258 177.300 0.071 0.000 1.215 106 P CA 0.896 64.022 63.100 0.043 0.000 0.780 106 P CB 0.432 32.136 31.700 0.008 0.000 0.898 107 K N -2.088 118.358 120.400 0.077 0.000 3.209 107 K HA -0.116 4.192 4.320 -0.021 0.000 0.289 107 K C -0.511 176.151 176.600 0.103 0.000 1.191 107 K CA 0.927 57.262 56.287 0.079 0.000 0.851 107 K CB -3.183 29.349 32.500 0.053 0.000 1.242 107 K HN 0.503 nan 8.250 nan 0.000 0.480 108 T N 2.369 117.017 114.554 0.156 0.000 2.779 108 T HA 0.458 4.795 4.350 -0.021 0.000 0.280 108 T C -2.370 172.494 174.700 0.274 0.000 0.987 108 T CA -1.420 60.799 62.100 0.198 0.000 0.966 108 T CB 2.221 71.256 68.868 0.278 0.000 0.933 108 T HN -0.127 nan 8.240 nan 0.000 0.442 109 P HA 0.411 nan 4.420 nan 0.000 0.271 109 P C -0.927 176.554 177.300 0.300 0.000 1.218 109 P CA -0.450 62.748 63.100 0.163 0.000 0.780 109 P CB 0.226 31.953 31.700 0.045 0.000 0.901 110 F N 0.233 120.242 119.950 0.099 0.000 2.601 110 F HA 0.673 5.190 4.527 -0.017 0.000 0.309 110 F C -1.769 174.070 175.800 0.066 0.000 1.089 110 F CA -1.524 56.546 58.000 0.117 0.000 0.940 110 F CB 0.779 39.861 39.000 0.136 0.000 1.273 110 F HN -0.058 nan 8.300 nan 0.000 0.450 111 L N 3.370 124.671 121.223 0.130 0.000 2.334 111 L HA 0.538 4.866 4.340 -0.021 0.000 0.275 111 L C -0.729 176.266 176.870 0.209 0.000 1.036 111 L CA -0.802 54.057 54.840 0.031 0.000 0.807 111 L CB 1.529 43.560 42.059 -0.046 0.000 1.231 111 L HN 0.761 nan 8.230 nan 0.000 0.438 112 L N 3.977 125.327 121.223 0.212 0.000 2.265 112 L HA 0.540 4.868 4.340 -0.021 0.000 0.288 112 L C -0.793 176.232 176.870 0.259 0.000 1.058 112 L CA 0.004 55.076 54.840 0.387 0.000 0.809 112 L CB 1.153 43.532 42.059 0.533 0.000 1.179 112 L HN 0.286 nan 8.230 nan 0.000 0.429 113 V N 5.278 125.300 119.914 0.180 0.000 2.376 113 V HA 0.574 4.681 4.120 -0.021 0.000 0.287 113 V C 0.649 176.554 176.094 -0.315 0.000 1.015 113 V CA -0.550 61.674 62.300 -0.127 0.000 0.834 113 V CB 1.220 32.934 31.823 -0.181 0.000 1.001 113 V HN 0.905 nan 8.190 nan 0.000 0.428 114 G N 3.192 111.711 108.800 -0.467 0.000 2.355 114 G HA2 0.543 4.490 3.960 -0.021 0.000 0.276 114 G HA3 0.543 4.490 3.960 -0.021 0.000 0.276 114 G C 0.181 174.812 174.900 -0.448 0.000 1.198 114 G CA 0.039 44.688 45.100 -0.752 0.000 0.876 114 G HN 0.746 nan 8.290 nan 0.000 0.478 115 T N -0.170 114.139 114.554 -0.408 0.000 2.950 115 T HA 0.498 4.835 4.350 -0.021 0.000 0.288 115 T C 0.198 174.817 174.700 -0.134 0.000 1.035 115 T CA -0.580 61.395 62.100 -0.209 0.000 1.028 115 T CB 1.487 70.270 68.868 -0.141 0.000 1.109 115 T HN 0.709 nan 8.240 nan 0.000 0.514 116 Q N 0.188 119.938 119.800 -0.085 0.000 2.463 116 Q HA -0.168 4.160 4.340 -0.021 0.000 0.299 116 Q C 1.019 176.981 176.000 -0.065 0.000 1.353 116 Q CA 0.685 56.451 55.803 -0.062 0.000 0.828 116 Q CB -1.893 26.828 28.738 -0.028 0.000 1.157 116 Q HN 0.869 nan 8.270 nan 0.000 0.436 117 I N -2.265 118.260 120.570 -0.075 0.000 2.830 117 I HA -0.161 3.996 4.170 -0.021 0.000 0.263 117 I C 1.816 177.902 176.117 -0.052 0.000 1.230 117 I CA 1.456 62.722 61.300 -0.057 0.000 1.480 117 I CB -0.379 37.587 38.000 -0.056 0.000 1.095 117 I HN 0.227 nan 8.210 nan 0.000 0.455 118 D N 2.340 122.699 120.400 -0.068 0.000 2.218 118 D HA -0.212 4.415 4.640 -0.021 0.000 0.204 118 D C 1.998 178.265 176.300 -0.054 0.000 0.976 118 D CA 1.116 55.074 54.000 -0.070 0.000 0.853 118 D CB -0.465 40.272 40.800 -0.104 0.000 0.939 118 D HN 0.501 nan 8.370 nan 0.000 0.481 119 L N -0.077 121.118 121.223 -0.047 0.000 2.551 119 L HA 0.051 4.378 4.340 -0.021 0.000 0.228 119 L C 2.601 179.460 176.870 -0.018 0.000 1.153 119 L CA 0.177 54.999 54.840 -0.030 0.000 0.851 119 L CB -0.205 41.843 42.059 -0.018 0.000 0.959 119 L HN -0.103 nan 8.230 nan 0.000 0.451 120 R N -0.002 120.487 120.500 -0.019 0.000 2.285 120 R HA -0.091 4.236 4.340 -0.021 0.000 0.213 120 R C 0.494 176.786 176.300 -0.014 0.000 1.068 120 R CA 0.737 56.829 56.100 -0.013 0.000 1.004 120 R CB 0.019 30.312 30.300 -0.012 0.000 0.873 120 R HN 0.363 nan 8.270 nan 0.000 0.467 121 D N -0.269 120.119 120.400 -0.019 0.000 2.395 121 D HA -0.006 4.622 4.640 -0.021 0.000 0.213 121 D C -0.473 175.817 176.300 -0.018 0.000 1.110 121 D CA 0.145 54.134 54.000 -0.019 0.000 0.835 121 D CB 0.211 40.997 40.800 -0.023 0.000 0.965 121 D HN 0.074 nan 8.370 nan 0.000 0.505 122 D N 0.893 121.283 120.400 -0.017 0.000 2.316 122 D HA 0.121 4.748 4.640 -0.021 0.000 0.245 122 D C -1.557 174.738 176.300 -0.008 0.000 1.171 122 D CA -1.884 52.107 54.000 -0.015 0.000 0.856 122 D CB 2.028 42.818 40.800 -0.016 0.000 1.090 122 D HN -0.213 nan 8.370 nan 0.000 0.476 123 P HA -0.175 nan 4.420 nan 0.000 0.216 123 P C 1.247 178.546 177.300 -0.001 0.000 1.153 123 P CA 0.797 63.895 63.100 -0.004 0.000 0.858 123 P CB 0.194 31.891 31.700 -0.005 0.000 0.789 124 S N -1.798 113.902 115.700 -0.000 0.000 2.357 124 S HA -0.116 4.341 4.470 -0.021 0.000 0.221 124 S C 1.917 176.521 174.600 0.007 0.000 1.031 124 S CA 1.932 60.134 58.200 0.004 0.000 0.982 124 S CB -1.295 61.907 63.200 0.004 0.000 0.853 124 S HN 0.119 nan 8.310 nan 0.000 0.458 125 T N 3.674 118.231 114.554 0.006 0.000 2.652 125 T HA -0.092 4.245 4.350 -0.021 0.000 0.267 125 T C 1.819 176.525 174.700 0.010 0.000 1.039 125 T CA 1.804 63.910 62.100 0.010 0.000 1.153 125 T CB -0.633 68.240 68.868 0.008 0.000 0.863 125 T HN 0.729 nan 8.240 nan 0.000 0.428 126 I N 0.249 120.822 120.570 0.005 0.000 2.394 126 I HA -0.012 4.145 4.170 -0.021 0.000 0.251 126 I C 2.464 178.585 176.117 0.006 0.000 1.136 126 I CA 1.631 62.934 61.300 0.005 0.000 1.425 126 I CB -0.460 37.540 38.000 0.000 0.000 1.079 126 I HN 0.101 nan 8.210 nan 0.000 0.425 127 E N 2.115 122.319 120.200 0.005 0.000 2.051 127 E HA -0.274 4.064 4.350 -0.021 0.000 0.192 127 E C 2.158 178.763 176.600 0.009 0.000 0.991 127 E CA 1.807 58.211 56.400 0.006 0.000 0.799 127 E CB -0.102 29.601 29.700 0.005 0.000 0.748 127 E HN 0.507 nan 8.360 nan 0.000 0.449 128 K N -0.106 120.300 120.400 0.011 0.000 2.026 128 K HA -0.100 4.207 4.320 -0.021 0.000 0.208 128 K C 2.099 178.709 176.600 0.016 0.000 1.048 128 K CA 1.465 57.761 56.287 0.015 0.000 0.929 128 K CB -0.267 32.243 32.500 0.018 0.000 0.713 128 K HN 0.162 nan 8.250 nan 0.000 0.439 129 L N 0.099 121.332 121.223 0.017 0.000 2.042 129 L HA -0.193 4.134 4.340 -0.021 0.000 0.210 129 L C 2.559 179.438 176.870 0.014 0.000 1.076 129 L CA 1.402 56.252 54.840 0.018 0.000 0.749 129 L CB -0.648 41.421 42.059 0.017 0.000 0.893 129 L HN 0.323 nan 8.230 nan 0.000 0.432 130 A N -0.365 122.461 122.820 0.010 0.000 1.930 130 A HA -0.189 4.118 4.320 -0.021 0.000 0.217 130 A C 2.316 179.905 177.584 0.009 0.000 1.175 130 A CA 1.424 53.466 52.037 0.008 0.000 0.627 130 A CB -0.306 18.697 19.000 0.005 0.000 0.815 130 A HN 0.285 nan 8.150 nan 0.000 0.443 131 K N -0.956 119.450 120.400 0.010 0.000 2.288 131 K HA -0.040 4.268 4.320 -0.021 0.000 0.201 131 K C 0.872 177.479 176.600 0.011 0.000 1.048 131 K CA 1.065 57.358 56.287 0.010 0.000 0.956 131 K CB -0.094 32.412 32.500 0.010 0.000 0.746 131 K HN 0.435 nan 8.250 nan 0.000 0.461 132 N N 0.474 119.182 118.700 0.014 0.000 2.235 132 N HA 0.047 4.774 4.740 -0.021 0.000 0.209 132 N C -0.870 174.649 175.510 0.015 0.000 1.122 132 N CA 0.101 53.161 53.050 0.016 0.000 0.845 132 N CB 0.322 38.821 38.487 0.020 0.000 1.004 132 N HN -0.039 nan 8.380 nan 0.000 0.499 133 K N -0.549 119.858 120.400 0.012 0.000 3.069 133 K HA -0.253 4.054 4.320 -0.021 0.000 0.267 133 K C -0.535 176.073 176.600 0.013 0.000 1.082 133 K CA 0.656 56.950 56.287 0.011 0.000 0.782 133 K CB -1.251 31.255 32.500 0.010 0.000 1.230 133 K HN 0.475 nan 8.250 nan 0.000 0.488 134 Q N 0.196 120.005 119.800 0.015 0.000 2.576 134 Q HA 0.570 4.897 4.340 -0.021 0.000 0.249 134 Q C -0.483 175.524 176.000 0.012 0.000 1.041 134 Q CA -1.004 54.809 55.803 0.018 0.000 0.928 134 Q CB 1.708 30.462 28.738 0.026 0.000 1.302 134 Q HN 0.259 nan 8.270 nan 0.000 0.504 135 K N -1.209 119.197 120.400 0.010 0.000 2.575 135 K HA 0.560 4.867 4.320 -0.021 0.000 0.279 135 K C -3.062 173.534 176.600 -0.006 0.000 0.969 135 K CA -1.786 54.500 56.287 -0.000 0.000 0.868 135 K CB 1.132 33.627 32.500 -0.009 0.000 1.457 135 K HN 0.167 nan 8.250 nan 0.000 0.426 136 P HA 0.128 nan 4.420 nan 0.000 0.272 136 P C -0.358 176.906 177.300 -0.060 0.000 1.223 136 P CA -0.519 62.573 63.100 -0.014 0.000 0.784 136 P CB 0.294 31.990 31.700 -0.007 0.000 0.923 137 I N 1.362 121.876 120.570 -0.093 0.000 2.556 137 I HA 0.068 4.226 4.170 -0.021 0.000 0.284 137 I C 1.290 177.323 176.117 -0.141 0.000 1.114 137 I CA 0.194 61.351 61.300 -0.238 0.000 1.418 137 I CB -0.391 37.352 38.000 -0.428 0.000 1.394 137 I HN 0.399 nan 8.210 nan 0.000 0.552 138 T N 3.905 118.362 114.554 -0.161 0.000 2.899 138 T HA 0.352 4.689 4.350 -0.021 0.000 0.284 138 T C -1.834 172.790 174.700 -0.126 0.000 1.004 138 T CA -1.699 60.343 62.100 -0.096 0.000 1.043 138 T CB 1.575 70.398 68.868 -0.075 0.000 1.013 138 T HN 0.314 nan 8.240 nan 0.000 0.518 139 P HA -0.049 nan 4.420 nan 0.000 0.218 139 P C 1.123 178.343 177.300 -0.134 0.000 1.148 139 P CA 0.954 64.031 63.100 -0.037 0.000 0.822 139 P CB 0.090 31.854 31.700 0.107 0.000 0.784 140 E N -1.051 119.100 120.200 -0.081 0.000 2.047 140 E HA -0.149 4.189 4.350 -0.021 0.000 0.191 140 E C 2.143 178.688 176.600 -0.093 0.000 0.987 140 E CA 1.893 58.255 56.400 -0.064 0.000 0.799 140 E CB -1.606 28.072 29.700 -0.037 0.000 0.752 140 E HN 0.267 nan 8.360 nan 0.000 0.449 141 T N -0.858 113.624 114.554 -0.120 0.000 2.995 141 T HA 0.051 4.388 4.350 -0.021 0.000 0.269 141 T C 1.858 176.490 174.700 -0.114 0.000 1.091 141 T CA 1.132 63.174 62.100 -0.098 0.000 1.128 141 T CB -0.158 68.652 68.868 -0.097 0.000 0.891 141 T HN 0.143 nan 8.240 nan 0.000 0.492 142 A N 1.444 124.082 122.820 -0.303 0.000 1.873 142 A HA 0.005 4.313 4.320 -0.021 0.000 0.215 142 A C 2.219 179.626 177.584 -0.295 0.000 1.186 142 A CA 1.611 53.402 52.037 -0.409 0.000 0.616 142 A CB -0.723 17.627 19.000 -1.084 0.000 0.823 142 A HN 0.686 nan 8.150 nan 0.000 0.442 143 E N -0.502 119.530 120.200 -0.281 0.000 2.118 143 E HA -0.250 4.087 4.350 -0.021 0.000 0.195 143 E C 2.055 178.654 176.600 -0.002 0.000 0.992 143 E CA 1.508 57.878 56.400 -0.050 0.000 0.804 143 E CB -0.089 29.614 29.700 0.005 0.000 0.741 143 E HN 0.477 nan 8.360 nan 0.000 0.458 144 K N 1.320 121.712 120.400 -0.015 0.000 2.057 144 K HA -0.092 4.215 4.320 -0.021 0.000 0.207 144 K C 1.907 178.524 176.600 0.028 0.000 1.049 144 K CA 0.946 57.238 56.287 0.010 0.000 0.931 144 K CB -0.452 32.053 32.500 0.007 0.000 0.714 144 K HN 0.094 nan 8.250 nan 0.000 0.440 145 L N -0.042 121.210 121.223 0.049 0.000 2.083 145 L HA -0.143 4.185 4.340 -0.021 0.000 0.209 145 L C 2.133 179.044 176.870 0.069 0.000 1.083 145 L CA 1.705 56.574 54.840 0.048 0.000 0.752 145 L CB -0.677 41.421 42.059 0.065 0.000 0.899 145 L HN 0.354 nan 8.230 nan 0.000 0.433 146 A N 0.929 123.805 122.820 0.093 0.000 1.877 146 A HA -0.256 4.052 4.320 -0.021 0.000 0.216 146 A C 2.272 179.887 177.584 0.053 0.000 1.186 146 A CA 1.855 53.958 52.037 0.110 0.000 0.620 146 A CB -0.568 18.517 19.000 0.142 0.000 0.822 146 A HN 0.620 nan 8.150 nan 0.000 0.443 147 R N -0.673 119.849 120.500 0.037 0.000 2.090 147 R HA -0.107 4.220 4.340 -0.021 0.000 0.228 147 R C 1.189 177.504 176.300 0.026 0.000 1.110 147 R CA 1.656 57.767 56.100 0.018 0.000 0.973 147 R CB -0.697 29.612 30.300 0.014 0.000 0.869 147 R HN 0.274 nan 8.270 nan 0.000 0.440 148 D N 1.417 121.836 120.400 0.031 0.000 2.104 148 D HA -0.112 4.516 4.640 -0.021 0.000 0.194 148 D C 1.849 178.179 176.300 0.049 0.000 0.994 148 D CA 1.301 55.318 54.000 0.029 0.000 0.830 148 D CB -0.058 40.752 40.800 0.016 0.000 0.959 148 D HN 0.274 nan 8.370 nan 0.000 0.452 149 L N -0.328 120.947 121.223 0.086 0.000 2.591 149 L HA 0.149 4.476 4.340 -0.021 0.000 0.228 149 L C 0.323 177.333 176.870 0.235 0.000 1.133 149 L CA 0.080 55.017 54.840 0.162 0.000 0.880 149 L CB -0.080 42.111 42.059 0.219 0.000 1.033 149 L HN -0.003 nan 8.230 nan 0.000 0.450 150 K N -0.198 120.262 120.400 0.101 0.000 3.167 150 K HA -0.149 4.158 4.320 -0.021 0.000 0.272 150 K C 0.274 176.747 176.600 -0.213 0.000 1.137 150 K CA 0.366 56.663 56.287 0.016 0.000 0.800 150 K CB -1.540 31.005 32.500 0.074 0.000 1.253 150 K HN 0.357 nan 8.250 nan 0.000 0.497 151 A N 0.287 122.884 122.820 -0.372 0.000 2.371 151 A HA 0.339 4.646 4.320 -0.021 0.000 0.257 151 A C 1.664 178.976 177.584 -0.453 0.000 1.089 151 A CA -0.133 51.347 52.037 -0.927 0.000 0.794 151 A CB 0.716 19.414 19.000 -0.504 0.000 1.029 151 A HN 0.077 nan 8.150 nan 0.000 0.488 152 V N 1.406 121.052 119.914 -0.446 0.000 2.324 152 V HA -0.139 3.969 4.120 -0.021 0.000 0.250 152 V C 1.080 177.096 176.094 -0.131 0.000 1.060 152 V CA 2.577 64.747 62.300 -0.217 0.000 1.042 152 V CB -1.405 30.316 31.823 -0.170 0.000 0.650 152 V HN 1.086 nan 8.190 nan 0.000 0.450 153 K N -2.094 118.238 120.400 -0.113 0.000 2.809 153 K HA 0.254 4.561 4.320 -0.021 0.000 0.293 153 K C -1.547 175.090 176.600 0.061 0.000 1.061 153 K CA -0.859 55.418 56.287 -0.017 0.000 0.837 153 K CB 1.027 33.513 32.500 -0.023 0.000 1.524 153 K HN -0.119 nan 8.250 nan 0.000 0.370 154 Y N 1.619 121.917 120.300 -0.004 0.000 2.330 154 Y HA 0.530 5.067 4.550 -0.022 0.000 0.336 154 Y C -0.747 175.153 175.900 0.000 0.000 1.036 154 Y CA -0.294 57.828 58.100 0.036 0.000 1.125 154 Y CB 1.455 39.967 38.460 0.086 0.000 1.194 154 Y HN 0.610 nan 8.280 nan 0.000 0.469 155 V N 3.156 122.628 119.914 -0.736 0.000 3.040 155 V HA 0.827 4.934 4.120 -0.021 0.000 0.312 155 V C -1.304 174.199 176.094 -0.984 0.000 1.115 155 V CA -0.967 60.909 62.300 -0.707 0.000 0.998 155 V CB 1.889 33.485 31.823 -0.378 0.000 1.042 155 V HN 0.883 nan 8.190 nan 0.000 0.433 156 E N 1.540 121.368 120.200 -0.621 0.000 2.408 156 E HA 0.835 5.172 4.350 -0.021 0.000 0.275 156 E C -0.919 175.531 176.600 -0.250 0.000 0.935 156 E CA -0.700 55.438 56.400 -0.437 0.000 0.775 156 E CB 2.233 31.758 29.700 -0.292 0.000 1.277 156 E HN 1.542 nan 8.360 nan 0.000 0.455 157 C N -0.510 118.671 119.300 -0.198 0.000 3.320 157 C HA 0.885 5.332 4.460 -0.021 0.000 0.335 157 C C -0.997 173.933 174.990 -0.101 0.000 1.430 157 C CA -0.686 58.254 59.018 -0.130 0.000 1.271 157 C CB 1.216 28.883 27.740 -0.123 0.000 1.609 157 C HN 0.707 nan 8.230 nan 0.000 0.457 158 S N -0.256 115.402 115.700 -0.070 0.000 2.605 158 S HA 0.652 5.109 4.470 -0.021 0.000 0.308 158 S C 0.685 175.260 174.600 -0.041 0.000 1.113 158 S CA 0.300 58.456 58.200 -0.073 0.000 1.049 158 S CB 1.422 64.564 63.200 -0.097 0.000 1.001 158 S HN 1.943 nan 8.310 nan 0.000 0.480 159 A N 4.632 127.452 122.820 0.000 0.000 1.969 159 A HA 0.038 4.346 4.320 -0.021 0.000 0.218 159 A C 1.853 179.452 177.584 0.025 0.000 1.169 159 A CA 1.149 53.263 52.037 0.128 0.000 0.635 159 A CB -0.582 18.595 19.000 0.296 0.000 0.810 159 A HN 0.797 nan 8.150 nan 0.000 0.445 160 L N 0.418 121.379 121.223 -0.437 0.000 2.027 160 L HA -0.082 4.246 4.340 -0.021 0.000 0.206 160 L C 2.542 179.183 176.870 -0.383 0.000 1.074 160 L CA 2.996 57.254 54.840 -0.970 0.000 0.745 160 L CB -0.996 40.472 42.059 -0.986 0.000 0.898 160 L HN 0.524 nan 8.230 nan 0.000 0.433 161 T N -4.777 109.646 114.554 -0.219 0.000 3.044 161 T HA 0.060 4.397 4.350 -0.021 0.000 0.250 161 T C 1.051 175.721 174.700 -0.049 0.000 1.081 161 T CA 0.519 62.551 62.100 -0.115 0.000 1.040 161 T CB -0.009 68.800 68.868 -0.097 0.000 0.962 161 T HN 0.524 nan 8.240 nan 0.000 0.506 162 Q N -0.189 119.594 119.800 -0.028 0.000 2.362 162 Q HA -0.192 4.136 4.340 -0.021 0.000 0.220 162 Q C 0.129 176.138 176.000 0.015 0.000 0.713 162 Q CA 1.019 56.837 55.803 0.025 0.000 1.345 162 Q CB -1.538 27.229 28.738 0.049 0.000 1.570 162 Q HN 0.704 nan 8.270 nan 0.000 0.701 163 K N 0.593 120.984 120.400 -0.015 0.000 2.447 163 K HA 0.155 4.462 4.320 -0.021 0.000 0.281 163 K C 1.248 177.834 176.600 -0.024 0.000 1.031 163 K CA 1.250 57.525 56.287 -0.019 0.000 1.019 163 K CB 0.048 32.528 32.500 -0.033 0.000 0.918 163 K HN 0.364 nan 8.250 nan 0.000 0.476 164 G N 3.485 112.273 108.800 -0.019 0.000 2.189 164 G HA2 -0.307 3.640 3.960 -0.021 0.000 0.267 164 G HA3 -0.307 3.640 3.960 -0.021 0.000 0.267 164 G C 0.514 175.394 174.900 -0.032 0.000 0.975 164 G CA 0.484 45.560 45.100 -0.040 0.000 0.644 164 G HN 0.627 nan 8.290 nan 0.000 0.537 165 L N 1.210 122.446 121.223 0.021 0.000 2.005 165 L HA 0.176 4.503 4.340 -0.021 0.000 0.207 165 L C 2.724 179.687 176.870 0.154 0.000 1.072 165 L CA 3.207 58.095 54.840 0.080 0.000 0.744 165 L CB -0.657 41.492 42.059 0.150 0.000 0.895 165 L HN 0.457 nan 8.230 nan 0.000 0.433 166 K N -0.547 119.973 120.400 0.200 0.000 2.032 166 K HA -0.270 4.037 4.320 -0.021 0.000 0.209 166 K C 2.122 178.811 176.600 0.149 0.000 1.048 166 K CA 1.955 58.408 56.287 0.277 0.000 0.927 166 K CB -0.564 32.067 32.500 0.219 0.000 0.712 166 K HN 0.555 nan 8.250 nan 0.000 0.441 167 N N 0.433 119.163 118.700 0.051 0.000 2.149 167 N HA -0.163 4.564 4.740 -0.021 0.000 0.188 167 N C 1.728 177.184 175.510 -0.089 0.000 1.019 167 N CA 1.521 54.564 53.050 -0.013 0.000 0.857 167 N CB 0.021 38.484 38.487 -0.038 0.000 0.997 167 N HN 0.102 nan 8.380 nan 0.000 0.426 168 V N 0.670 120.480 119.914 -0.175 0.000 2.282 168 V HA -0.242 3.865 4.120 -0.021 0.000 0.249 168 V C 1.782 177.598 176.094 -0.464 0.000 1.057 168 V CA 1.790 63.861 62.300 -0.381 0.000 1.032 168 V CB -0.781 30.692 31.823 -0.583 0.000 0.645 168 V HN 0.259 nan 8.190 nan 0.000 0.447 169 F N -0.194 119.587 119.950 -0.283 0.000 2.512 169 F HA -0.009 4.505 4.527 -0.022 0.000 0.296 169 F C 2.154 177.876 175.800 -0.130 0.000 1.110 169 F CA 0.897 58.731 58.000 -0.277 0.000 1.446 169 F CB -0.457 38.195 39.000 -0.581 0.000 1.092 169 F HN 0.159 nan 8.300 nan 0.000 0.554 170 D N 0.410 120.843 120.400 0.054 0.000 2.097 170 D HA -0.140 4.487 4.640 -0.021 0.000 0.195 170 D C 2.163 178.435 176.300 -0.046 0.000 0.989 170 D CA 1.187 55.199 54.000 0.020 0.000 0.827 170 D CB -0.216 40.599 40.800 0.025 0.000 0.966 170 D HN 0.177 nan 8.370 nan 0.000 0.456 171 E N 0.635 120.786 120.200 -0.082 0.000 2.110 171 E HA -0.101 4.237 4.350 -0.021 0.000 0.193 171 E C 2.088 178.625 176.600 -0.106 0.000 0.988 171 E CA 0.752 57.092 56.400 -0.101 0.000 0.804 171 E CB -0.289 29.336 29.700 -0.125 0.000 0.745 171 E HN 0.207 nan 8.360 nan 0.000 0.458 172 A N 1.295 124.043 122.820 -0.120 0.000 1.908 172 A HA -0.183 4.125 4.320 -0.021 0.000 0.218 172 A C 2.332 179.875 177.584 -0.068 0.000 1.181 172 A CA 1.297 53.277 52.037 -0.095 0.000 0.627 172 A CB -0.674 18.267 19.000 -0.098 0.000 0.818 172 A HN 0.185 nan 8.150 nan 0.000 0.445 173 I N -0.430 120.097 120.570 -0.071 0.000 2.252 173 I HA -0.236 3.921 4.170 -0.021 0.000 0.245 173 I C 2.354 178.368 176.117 -0.171 0.000 1.102 173 I CA 1.000 62.222 61.300 -0.129 0.000 1.385 173 I CB -0.321 37.569 38.000 -0.183 0.000 1.064 173 I HN 0.297 nan 8.210 nan 0.000 0.414 174 L N 0.557 121.693 121.223 -0.146 0.000 2.042 174 L HA -0.223 4.105 4.340 -0.021 0.000 0.210 174 L C 2.878 179.693 176.870 -0.092 0.000 1.076 174 L CA 1.388 56.153 54.840 -0.124 0.000 0.749 174 L CB -0.836 41.167 42.059 -0.093 0.000 0.893 174 L HN 0.253 nan 8.230 nan 0.000 0.432 175 A N 0.107 122.877 122.820 -0.083 0.000 1.940 175 A HA -0.176 4.132 4.320 -0.021 0.000 0.219 175 A C 2.467 180.020 177.584 -0.051 0.000 1.176 175 A CA 1.838 53.836 52.037 -0.066 0.000 0.631 175 A CB -0.612 18.348 19.000 -0.067 0.000 0.814 175 A HN 0.423 nan 8.150 nan 0.000 0.446 176 A N -0.954 121.832 122.820 -0.058 0.000 2.067 176 A HA 0.232 4.539 4.320 -0.021 0.000 0.217 176 A C 2.005 179.565 177.584 -0.040 0.000 1.156 176 A CA 1.074 53.086 52.037 -0.043 0.000 0.683 176 A CB -0.337 18.637 19.000 -0.044 0.000 0.808 176 A HN 0.459 nan 8.150 nan 0.000 0.455 177 L N -0.741 120.443 121.223 -0.064 0.000 2.354 177 L HA 0.078 4.405 4.340 -0.021 0.000 0.212 177 L C 1.030 177.884 176.870 -0.027 0.000 1.091 177 L CA 0.003 54.813 54.840 -0.049 0.000 0.828 177 L CB -0.271 41.730 42.059 -0.097 0.000 0.973 177 L HN 0.359 nan 8.230 nan 0.000 0.461 178 E N 0.000 120.180 120.200 -0.033 0.000 2.725 178 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 178 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 178 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440