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 1xm8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIELVPCLK DNYAYILHDE DTGTVGVVDP SEAEPIIDSL KRSGRNLTYI DATA SEQUENCE LNTHHHYDHT GGNLELKDRY GAKVIGSAMD KDRIPGIDMA LKDGDKWMFA DATA SEQUENCE GHEVHVMDTP GHTKGHISLY FPGSRAIFTG DTMFSLSCGK LFEGTPKQML DATA SEQUENCE ASLQKITSLP DDTSIYCGHE YTLSNSKFAL SLEPNNEVLQ SYAAHVAELR DATA SEQUENCE SKKLPTIPTT VKMEKACNPF LRSSNTDIRR ALRIPEAADE AEALGIIRKA DATA SEQUENCE KDDF 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 0.000 176.375 176.300 0.126 0.000 1.140 1 M CA 0.000 55.434 55.300 0.223 0.000 0.988 1 M CB 0.000 32.741 32.600 0.236 0.000 1.302 2 Q N 4.597 124.487 119.800 0.149 0.000 2.274 2 Q HA 0.621 4.962 4.340 0.000 0.000 0.256 2 Q C -1.045 175.043 176.000 0.147 0.000 0.927 2 Q CA -0.214 55.664 55.803 0.124 0.000 0.939 2 Q CB 1.876 30.667 28.738 0.089 0.000 1.201 2 Q HN 0.603 nan 8.270 nan 0.000 0.426 3 I N 2.138 122.747 120.570 0.065 0.000 2.330 3 I HA 0.196 4.366 4.170 0.000 0.000 0.289 3 I C -0.100 176.080 176.117 0.106 0.000 1.001 3 I CA -0.358 60.942 61.300 -0.000 0.000 1.193 3 I CB 1.230 39.077 38.000 -0.254 0.000 1.345 3 I HN 0.585 nan 8.210 nan 0.000 0.461 4 E N 7.046 127.344 120.200 0.163 0.000 2.113 4 E HA 0.357 4.707 4.350 0.000 0.000 0.273 4 E C -1.218 175.461 176.600 0.132 0.000 0.924 4 E CA -0.932 55.565 56.400 0.163 0.000 0.764 4 E CB 1.245 31.087 29.700 0.238 0.000 1.104 4 E HN 0.402 nan 8.360 nan 0.000 0.406 5 L N 4.269 125.555 121.223 0.105 0.000 2.416 5 L HA 0.142 4.482 4.340 0.000 0.000 0.272 5 L C -0.536 176.296 176.870 -0.064 0.000 1.161 5 L CA 0.120 54.929 54.840 -0.053 0.000 0.845 5 L CB 1.362 43.328 42.059 -0.155 0.000 1.119 5 L HN 0.386 nan 8.230 nan 0.000 0.464 6 V N 5.214 125.058 119.914 -0.116 0.000 2.357 6 V HA 0.334 4.454 4.120 0.000 0.000 0.281 6 V C -2.250 173.859 176.094 0.024 0.000 1.015 6 V CA -1.680 60.597 62.300 -0.038 0.000 0.827 6 V CB 1.411 33.196 31.823 -0.064 0.000 1.018 6 V HN 0.610 nan 8.190 nan 0.000 0.432 7 P HA 0.285 nan 4.420 nan 0.000 0.267 7 P C -0.569 176.705 177.300 -0.044 0.000 1.205 7 P CA 0.053 63.192 63.100 0.064 0.000 0.765 7 P CB 0.473 32.224 31.700 0.086 0.000 0.828 8 C N 3.377 122.604 119.300 -0.123 0.000 2.889 8 C HA 0.535 4.995 4.460 0.000 0.000 0.307 8 C C 0.825 175.732 174.990 -0.138 0.000 1.251 8 C CA -0.522 58.420 59.018 -0.126 0.000 1.593 8 C CB 0.315 27.959 27.740 -0.160 0.000 2.104 8 C HN 0.691 nan 8.230 nan 0.000 0.476 9 L N 0.616 121.781 121.223 -0.097 0.000 6.593 9 L HA -0.340 4.000 4.340 0.000 0.000 0.053 9 L C 1.773 178.607 176.870 -0.061 0.000 1.816 9 L CA 1.474 56.272 54.840 -0.069 0.000 1.701 9 L CB -0.870 41.146 42.059 -0.071 0.000 2.696 9 L HN 0.901 nan 8.230 nan 0.000 1.037 10 K N 0.125 120.500 120.400 -0.041 0.000 2.166 10 K HA -0.071 4.249 4.320 0.000 0.000 0.201 10 K C 0.545 177.107 176.600 -0.062 0.000 1.052 10 K CA 1.765 58.036 56.287 -0.027 0.000 0.969 10 K CB 0.163 32.671 32.500 0.013 0.000 0.761 10 K HN 0.808 nan 8.250 nan 0.000 0.459 11 D N -1.662 118.681 120.400 -0.094 0.000 2.704 11 D HA 0.071 4.711 4.640 0.000 0.000 0.291 11 D C -0.960 175.100 176.300 -0.399 0.000 1.610 11 D CA -0.512 53.364 54.000 -0.206 0.000 0.807 11 D CB -0.811 39.950 40.800 -0.063 0.000 1.233 11 D HN -0.048 nan 8.370 nan 0.000 0.445 12 N N -0.030 118.424 118.700 -0.410 0.000 2.515 12 N HA 0.409 5.149 4.740 0.000 0.000 0.279 12 N C -1.320 173.805 175.510 -0.642 0.000 1.164 12 N CA -0.004 52.667 53.050 -0.632 0.000 0.982 12 N CB 0.602 38.780 38.487 -0.516 0.000 1.170 12 N HN 0.004 nan 8.380 nan 0.000 0.474 13 Y N 0.395 120.494 120.300 -0.336 0.000 2.331 13 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 13 Y C 0.113 175.717 175.900 -0.494 0.000 0.960 13 Y CA -1.293 56.571 58.100 -0.394 0.000 1.130 13 Y CB 1.113 39.355 38.460 -0.363 0.000 1.164 13 Y HN 0.493 nan 8.280 nan 0.000 0.458 14 A N 3.183 125.810 122.820 -0.321 0.000 2.279 14 A HA 0.779 5.100 4.320 0.000 0.000 0.303 14 A C -1.786 175.447 177.584 -0.586 0.000 1.108 14 A CA -0.470 51.373 52.037 -0.324 0.000 0.830 14 A CB 0.446 19.335 19.000 -0.184 0.000 1.106 14 A HN 0.669 nan 8.150 nan 0.000 0.493 15 Y N 0.394 120.670 120.300 -0.041 0.000 2.338 15 Y HA 0.460 5.010 4.550 0.000 0.000 0.333 15 Y C -0.077 175.699 175.900 -0.206 0.000 0.968 15 Y CA -0.391 57.651 58.100 -0.098 0.000 1.123 15 Y CB 1.605 40.001 38.460 -0.107 0.000 1.165 15 Y HN 0.465 nan 8.280 nan 0.000 0.452 16 I N 5.284 125.821 120.570 -0.056 0.000 2.325 16 I HA 0.244 4.414 4.170 0.000 0.000 0.291 16 I C -0.627 175.321 176.117 -0.281 0.000 1.019 16 I CA -0.363 60.816 61.300 -0.200 0.000 1.302 16 I CB 0.686 38.568 38.000 -0.197 0.000 1.401 16 I HN 0.415 nan 8.210 nan 0.000 0.485 17 L N 7.168 128.178 121.223 -0.356 0.000 2.272 17 L HA 0.391 4.731 4.340 0.000 0.000 0.289 17 L C -0.784 175.986 176.870 -0.167 0.000 1.032 17 L CA -0.624 54.028 54.840 -0.313 0.000 0.810 17 L CB 0.569 42.267 42.059 -0.601 0.000 1.205 17 L HN 0.552 nan 8.230 nan 0.000 0.422 18 H N 0.701 119.838 119.070 0.111 0.000 2.638 18 H HA 0.224 4.780 4.556 0.000 0.000 0.317 18 H C -0.746 174.708 175.328 0.210 0.000 1.006 18 H CA -0.707 55.434 56.048 0.155 0.000 1.222 18 H CB 1.374 31.180 29.762 0.074 0.000 1.419 18 H HN 0.471 nan 8.280 nan 0.000 0.489 19 D N 1.816 122.416 120.400 0.334 0.000 2.345 19 D HA 0.013 4.653 4.640 0.000 0.000 0.247 19 D C 0.710 177.073 176.300 0.106 0.000 1.108 19 D CA 0.093 54.209 54.000 0.194 0.000 0.894 19 D CB 1.132 41.907 40.800 -0.041 0.000 1.203 19 D HN 0.622 nan 8.370 nan 0.000 0.430 20 E N 1.383 121.631 120.200 0.080 0.000 2.190 20 E HA -0.047 4.303 4.350 0.000 0.000 0.191 20 E C 0.822 177.427 176.600 0.009 0.000 0.978 20 E CA 0.510 56.941 56.400 0.052 0.000 0.839 20 E CB 0.207 29.945 29.700 0.063 0.000 0.787 20 E HN 0.536 nan 8.360 nan 0.000 0.473 21 D N -0.671 119.715 120.400 -0.024 0.000 2.194 21 D HA -0.090 4.550 4.640 0.000 0.000 0.204 21 D C 1.819 178.087 176.300 -0.054 0.000 0.964 21 D CA 1.650 55.626 54.000 -0.041 0.000 0.846 21 D CB 0.221 40.985 40.800 -0.061 0.000 0.962 21 D HN 0.233 nan 8.370 nan 0.000 0.490 22 T N -4.891 109.617 114.554 -0.077 0.000 2.971 22 T HA 0.337 4.687 4.350 0.000 0.000 0.252 22 T C 1.727 176.389 174.700 -0.063 0.000 1.022 22 T CA 0.595 62.644 62.100 -0.085 0.000 0.980 22 T CB 0.557 69.343 68.868 -0.137 0.000 1.044 22 T HN 0.149 nan 8.240 nan 0.000 0.501 23 G N 1.536 110.317 108.800 -0.032 0.000 2.184 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 23 G C 0.234 175.114 174.900 -0.033 0.000 0.975 23 G CA 0.348 45.445 45.100 -0.005 0.000 0.642 23 G HN 0.747 nan 8.290 nan 0.000 0.536 24 T N 0.608 115.101 114.554 -0.103 0.000 2.934 24 T HA 0.415 4.765 4.350 0.000 0.000 0.306 24 T C 0.393 175.088 174.700 -0.009 0.000 1.042 24 T CA 0.539 62.544 62.100 -0.159 0.000 1.145 24 T CB 1.987 70.626 68.868 -0.383 0.000 0.982 24 T HN 0.593 nan 8.240 nan 0.000 0.544 25 V N 2.458 122.393 119.914 0.035 0.000 2.656 25 V HA 0.782 4.902 4.120 0.000 0.000 0.307 25 V C 0.581 176.814 176.094 0.232 0.000 1.051 25 V CA -0.824 61.538 62.300 0.105 0.000 0.893 25 V CB 2.102 33.878 31.823 -0.078 0.000 0.999 25 V HN 1.044 nan 8.190 nan 0.000 0.426 26 G N 1.647 110.630 108.800 0.305 0.000 2.537 26 G HA2 0.686 4.646 3.960 0.000 0.000 0.308 26 G HA3 0.686 4.646 3.960 0.000 0.000 0.308 26 G C -1.650 173.215 174.900 -0.058 0.000 1.237 26 G CA -0.780 44.455 45.100 0.224 0.000 0.968 26 G HN 0.700 nan 8.290 nan 0.000 0.481 27 V N 0.776 120.655 119.914 -0.057 0.000 2.577 27 V HA 0.581 4.701 4.120 0.000 0.000 0.303 27 V C -0.767 175.255 176.094 -0.119 0.000 1.042 27 V CA -0.605 61.626 62.300 -0.116 0.000 0.872 27 V CB 1.854 33.618 31.823 -0.098 0.000 0.998 27 V HN 0.564 nan 8.190 nan 0.000 0.423 28 V N 6.209 126.031 119.914 -0.154 0.000 2.383 28 V HA 0.446 4.566 4.120 0.000 0.000 0.275 28 V C -0.065 176.028 176.094 -0.002 0.000 1.036 28 V CA -0.354 61.876 62.300 -0.118 0.000 0.889 28 V CB 1.094 32.764 31.823 -0.256 0.000 0.985 28 V HN 1.060 nan 8.190 nan 0.000 0.459 29 D N 4.129 124.536 120.400 0.011 0.000 2.746 29 D HA -0.109 4.531 4.640 0.000 0.000 0.241 29 D C -2.162 174.093 176.300 -0.075 0.000 1.140 29 D CA 0.334 54.351 54.000 0.029 0.000 0.707 29 D CB -0.600 40.317 40.800 0.194 0.000 1.034 29 D HN 0.508 nan 8.370 nan 0.000 0.423 30 P HA 0.083 nan 4.420 nan 0.000 0.268 30 P C 0.790 177.996 177.300 -0.157 0.000 1.485 30 P CA -0.108 62.926 63.100 -0.110 0.000 1.102 30 P CB 0.937 32.593 31.700 -0.073 0.000 1.501 31 S N 2.506 118.081 115.700 -0.209 0.000 2.383 31 S HA -0.165 4.306 4.470 0.000 0.000 0.229 31 S C 0.844 175.295 174.600 -0.249 0.000 1.030 31 S CA 1.219 59.256 58.200 -0.271 0.000 1.002 31 S CB -0.332 62.700 63.200 -0.279 0.000 0.829 31 S HN 0.661 nan 8.310 nan 0.000 0.467 32 E N -1.359 118.742 120.200 -0.165 0.000 2.390 32 E HA 0.737 5.087 4.350 0.000 0.000 0.277 32 E C 0.103 176.663 176.600 -0.067 0.000 0.939 32 E CA -0.446 55.885 56.400 -0.115 0.000 0.769 32 E CB 1.464 31.111 29.700 -0.088 0.000 1.251 32 E HN -0.036 nan 8.360 nan 0.000 0.450 33 A N 1.406 124.206 122.820 -0.033 0.000 1.897 33 A HA -0.166 4.155 4.320 0.000 0.000 0.215 33 A C 1.991 179.584 177.584 0.015 0.000 1.181 33 A CA 1.701 53.740 52.037 0.004 0.000 0.620 33 A CB -0.642 18.371 19.000 0.022 0.000 0.821 33 A HN 0.722 nan 8.150 nan 0.000 0.443 34 E N 0.251 120.454 120.200 0.005 0.000 2.049 34 E HA -0.145 4.205 4.350 0.000 0.000 0.198 34 E C -0.699 175.909 176.600 0.013 0.000 1.007 34 E CA 2.237 58.644 56.400 0.012 0.000 0.809 34 E CB -1.043 28.660 29.700 0.005 0.000 0.749 34 E HN 0.443 nan 8.360 nan 0.000 0.450 35 P HA -0.123 nan 4.420 nan 0.000 0.220 35 P C 0.931 178.229 177.300 -0.002 0.000 1.148 35 P CA 0.990 64.086 63.100 -0.007 0.000 0.803 35 P CB 0.038 31.722 31.700 -0.027 0.000 0.782 36 I N -1.189 119.378 120.570 -0.004 0.000 2.233 36 I HA -0.136 4.035 4.170 0.000 0.000 0.243 36 I C 2.331 178.466 176.117 0.030 0.000 1.093 36 I CA 1.049 62.346 61.300 -0.006 0.000 1.380 36 I CB -1.469 36.519 38.000 -0.019 0.000 1.067 36 I HN -0.041 nan 8.210 nan 0.000 0.413 37 I N 1.045 121.664 120.570 0.081 0.000 2.163 37 I HA -0.315 3.855 4.170 0.000 0.000 0.243 37 I C 2.203 178.377 176.117 0.095 0.000 1.085 37 I CA 1.444 62.831 61.300 0.146 0.000 1.347 37 I CB -0.422 37.660 38.000 0.136 0.000 1.044 37 I HN 0.183 nan 8.210 nan 0.000 0.408 38 D N 0.063 120.496 120.400 0.056 0.000 2.104 38 D HA -0.204 4.436 4.640 0.000 0.000 0.194 38 D C 2.311 178.636 176.300 0.042 0.000 0.994 38 D CA 1.738 55.763 54.000 0.042 0.000 0.830 38 D CB -0.325 40.492 40.800 0.027 0.000 0.959 38 D HN 0.215 nan 8.370 nan 0.000 0.452 39 S N -0.415 115.307 115.700 0.037 0.000 2.383 39 S HA -0.060 4.410 4.470 0.000 0.000 0.227 39 S C 2.111 176.744 174.600 0.055 0.000 1.026 39 S CA 0.524 58.750 58.200 0.044 0.000 0.981 39 S CB -0.208 63.017 63.200 0.041 0.000 0.818 39 S HN 0.171 nan 8.310 nan 0.000 0.472 40 L N 0.859 122.107 121.223 0.042 0.000 2.093 40 L HA -0.024 4.317 4.340 0.000 0.000 0.208 40 L C 2.724 179.632 176.870 0.064 0.000 1.085 40 L CA 0.936 55.796 54.840 0.034 0.000 0.755 40 L CB -0.405 41.629 42.059 -0.041 0.000 0.904 40 L HN 0.171 nan 8.230 nan 0.000 0.435 41 K N 0.118 120.564 120.400 0.078 0.000 2.097 41 K HA -0.188 4.132 4.320 0.000 0.000 0.206 41 K C 2.091 178.721 176.600 0.049 0.000 1.049 41 K CA 1.201 57.530 56.287 0.070 0.000 0.933 41 K CB -0.390 32.148 32.500 0.064 0.000 0.717 41 K HN 0.279 nan 8.250 nan 0.000 0.442 42 R N 1.196 121.722 120.500 0.044 0.000 2.070 42 R HA -0.105 4.235 4.340 0.000 0.000 0.232 42 R C 2.205 178.523 176.300 0.030 0.000 1.138 42 R CA 2.105 58.224 56.100 0.033 0.000 0.936 42 R CB -0.183 30.135 30.300 0.030 0.000 0.839 42 R HN 0.248 nan 8.270 nan 0.000 0.429 43 S N -0.709 115.016 115.700 0.041 0.000 2.507 43 S HA 0.040 4.510 4.470 0.000 0.000 0.235 43 S C 1.237 175.860 174.600 0.038 0.000 0.988 43 S CA 0.592 58.814 58.200 0.036 0.000 0.944 43 S CB -0.071 63.174 63.200 0.075 0.000 0.762 43 S HN 0.660 nan 8.310 nan 0.000 0.526 44 G N 1.161 109.986 108.800 0.043 0.000 2.295 44 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 44 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 44 G C -0.046 174.879 174.900 0.042 0.000 1.055 44 G CA 0.171 45.295 45.100 0.041 0.000 0.922 44 G HN 0.608 nan 8.290 nan 0.000 0.503 45 R N -0.667 119.860 120.500 0.045 0.000 2.888 45 R HA 0.532 4.873 4.340 0.000 0.000 0.266 45 R C 0.145 176.443 176.300 -0.003 0.000 1.020 45 R CA -0.809 55.306 56.100 0.025 0.000 0.963 45 R CB 1.118 31.440 30.300 0.036 0.000 1.197 45 R HN 0.283 nan 8.270 nan 0.000 0.481 46 N N 1.207 119.892 118.700 -0.026 0.000 2.489 46 N HA 0.231 4.971 4.740 0.000 0.000 0.284 46 N C -1.259 174.099 175.510 -0.254 0.000 1.158 46 N CA -0.483 52.532 53.050 -0.058 0.000 0.965 46 N CB 1.127 39.647 38.487 0.056 0.000 1.195 46 N HN 0.175 nan 8.380 nan 0.000 0.506 47 L N 2.346 123.259 121.223 -0.516 0.000 2.275 47 L HA 0.327 4.667 4.340 0.000 0.000 0.288 47 L C 0.880 177.625 176.870 -0.209 0.000 1.046 47 L CA 0.185 54.771 54.840 -0.423 0.000 0.805 47 L CB 1.246 42.903 42.059 -0.670 0.000 1.193 47 L HN 0.676 nan 8.230 nan 0.000 0.426 48 T N 3.582 118.020 114.554 -0.194 0.000 2.953 48 T HA 0.179 4.529 4.350 0.000 0.000 0.247 48 T C -0.509 173.961 174.700 -0.382 0.000 1.029 48 T CA 1.012 62.893 62.100 -0.366 0.000 1.144 48 T CB -0.055 68.461 68.868 -0.587 0.000 0.870 48 T HN 0.346 nan 8.240 nan 0.000 0.446 49 Y N -0.259 120.112 120.300 0.119 0.000 2.512 49 Y HA 0.652 5.203 4.550 0.000 0.000 0.348 49 Y C -0.595 175.334 175.900 0.049 0.000 0.990 49 Y CA -2.047 56.139 58.100 0.143 0.000 1.033 49 Y CB 1.251 39.910 38.460 0.333 0.000 1.259 49 Y HN -0.021 nan 8.280 nan 0.000 0.461 50 I N 4.099 124.779 120.570 0.184 0.000 2.436 50 I HA 0.443 4.613 4.170 0.000 0.000 0.289 50 I C -1.310 174.791 176.117 -0.027 0.000 1.010 50 I CA -0.601 60.728 61.300 0.049 0.000 1.098 50 I CB 1.399 39.415 38.000 0.027 0.000 1.266 50 I HN 0.310 nan 8.210 nan 0.000 0.434 51 L N 6.463 127.638 121.223 -0.079 0.000 2.362 51 L HA 0.488 4.828 4.340 0.000 0.000 0.275 51 L C -0.747 176.067 176.870 -0.094 0.000 0.998 51 L CA -0.314 54.437 54.840 -0.148 0.000 0.820 51 L CB 1.617 43.559 42.059 -0.194 0.000 1.270 51 L HN 0.495 nan 8.230 nan 0.000 0.415 52 N N -0.590 118.057 118.700 -0.088 0.000 2.342 52 N HA 0.425 5.165 4.740 0.000 0.000 0.293 52 N C 0.704 176.182 175.510 -0.052 0.000 1.026 52 N CA -0.477 52.543 53.050 -0.051 0.000 0.857 52 N CB 1.919 40.374 38.487 -0.053 0.000 1.256 52 N HN 0.719 nan 8.380 nan 0.000 0.484 53 T N -2.363 112.175 114.554 -0.028 0.000 2.942 53 T HA -0.062 4.288 4.350 0.000 0.000 0.265 53 T C 0.515 175.041 174.700 -0.290 0.000 1.062 53 T CA 1.051 63.092 62.100 -0.098 0.000 1.139 53 T CB -0.374 68.494 68.868 0.001 0.000 0.883 53 T HN 0.742 nan 8.240 nan 0.000 0.468 54 H N -0.744 118.087 119.070 -0.397 0.000 2.932 54 H HA 0.241 4.798 4.556 0.000 0.000 0.307 54 H C 0.324 175.561 175.328 -0.151 0.000 1.391 54 H CA -0.179 55.660 56.048 -0.349 0.000 1.130 54 H CB 0.004 29.425 29.762 -0.568 0.000 1.836 54 H HN 0.225 nan 8.280 nan 0.000 0.522 55 H N -0.052 118.895 119.070 -0.204 0.000 2.551 55 H HA 0.136 4.692 4.556 0.000 0.000 0.266 55 H C -0.480 174.832 175.328 -0.026 0.000 0.964 55 H CA -0.059 55.923 56.048 -0.110 0.000 1.180 55 H CB -0.316 29.422 29.762 -0.040 0.000 1.408 55 H HN 0.560 nan 8.280 nan 0.000 0.563 56 H N 0.225 118.896 119.070 -0.666 0.000 2.972 56 H HA -0.137 4.420 4.556 0.000 0.000 0.343 56 H C 0.689 175.978 175.328 -0.066 0.000 1.054 56 H CA 0.175 55.990 56.048 -0.388 0.000 1.412 56 H CB 0.815 30.514 29.762 -0.105 0.000 1.385 56 H HN 0.171 nan 8.280 nan 0.000 0.600 57 Y N 2.612 122.947 120.300 0.059 0.000 2.207 57 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 57 Y C 2.130 178.043 175.900 0.023 0.000 1.156 57 Y CA 1.936 60.057 58.100 0.034 0.000 1.182 57 Y CB -0.168 38.303 38.460 0.019 0.000 0.979 57 Y HN 0.767 nan 8.280 nan 0.000 0.521 58 D N -2.199 118.210 120.400 0.015 0.000 2.378 58 D HA -0.178 4.462 4.640 0.000 0.000 0.227 58 D C 1.002 177.054 176.300 -0.414 0.000 1.012 58 D CA 1.217 55.122 54.000 -0.158 0.000 0.905 58 D CB -0.633 40.170 40.800 0.004 0.000 0.895 58 D HN 0.557 nan 8.370 nan 0.000 0.532 59 H N -0.566 118.400 119.070 -0.174 0.000 3.046 59 H HA 0.110 4.666 4.556 0.000 0.000 0.262 59 H C 1.062 176.277 175.328 -0.188 0.000 1.044 59 H CA 1.107 57.038 56.048 -0.194 0.000 1.209 59 H CB 1.165 30.737 29.762 -0.316 0.000 1.507 59 H HN 0.332 nan 8.280 nan 0.000 0.507 60 T N -3.384 111.097 114.554 -0.122 0.000 3.058 60 T HA 0.139 4.489 4.350 0.000 0.000 0.278 60 T C 2.020 176.620 174.700 -0.167 0.000 0.974 60 T CA 0.484 62.528 62.100 -0.094 0.000 0.893 60 T CB 0.172 69.032 68.868 -0.014 0.000 1.138 60 T HN 0.154 nan 8.240 nan 0.000 0.529 61 G N 1.634 110.190 108.800 -0.406 0.000 2.450 61 G HA2 0.098 4.058 3.960 0.000 0.000 0.220 61 G HA3 0.098 4.058 3.960 0.000 0.000 0.220 61 G C 1.417 176.181 174.900 -0.227 0.000 1.130 61 G CA 0.630 45.371 45.100 -0.598 0.000 0.760 61 G HN 0.646 nan 8.290 nan 0.000 0.557 62 G N -0.001 108.701 108.800 -0.164 0.000 3.042 62 G HA2 -0.005 3.956 3.960 0.000 0.000 0.212 62 G HA3 -0.005 3.956 3.960 0.000 0.000 0.212 62 G C 1.467 176.351 174.900 -0.026 0.000 1.166 62 G CA 0.381 45.437 45.100 -0.074 0.000 0.767 62 G HN 0.298 nan 8.290 nan 0.000 0.546 63 N N 1.004 119.687 118.700 -0.027 0.000 2.036 63 N HA -0.098 4.643 4.740 0.000 0.000 0.195 63 N C 2.163 177.688 175.510 0.024 0.000 1.037 63 N CA 0.953 54.004 53.050 0.002 0.000 0.855 63 N CB -0.336 38.153 38.487 0.004 0.000 1.033 63 N HN 0.287 nan 8.380 nan 0.000 0.423 64 L N 0.540 121.779 121.223 0.027 0.000 2.093 64 L HA -0.084 4.256 4.340 0.000 0.000 0.208 64 L C 2.349 179.236 176.870 0.029 0.000 1.085 64 L CA 1.013 55.872 54.840 0.032 0.000 0.755 64 L CB -0.413 41.667 42.059 0.036 0.000 0.904 64 L HN 0.305 nan 8.230 nan 0.000 0.435 65 E N 0.757 120.972 120.200 0.026 0.000 2.051 65 E HA -0.215 4.135 4.350 0.000 0.000 0.192 65 E C 2.366 178.986 176.600 0.034 0.000 0.991 65 E CA 1.062 57.473 56.400 0.019 0.000 0.799 65 E CB 0.013 29.722 29.700 0.014 0.000 0.748 65 E HN 0.432 nan 8.360 nan 0.000 0.449 66 L N 0.685 121.952 121.223 0.073 0.000 2.093 66 L HA -0.147 4.193 4.340 0.000 0.000 0.208 66 L C 2.798 179.775 176.870 0.179 0.000 1.085 66 L CA 1.173 56.117 54.840 0.173 0.000 0.755 66 L CB -0.372 41.780 42.059 0.154 0.000 0.904 66 L HN 0.121 nan 8.230 nan 0.000 0.435 67 K N 0.433 120.893 120.400 0.100 0.000 2.026 67 K HA -0.267 4.053 4.320 0.000 0.000 0.208 67 K C 1.776 178.411 176.600 0.059 0.000 1.048 67 K CA 2.219 58.556 56.287 0.083 0.000 0.929 67 K CB -0.086 32.447 32.500 0.055 0.000 0.713 67 K HN 0.204 nan 8.250 nan 0.000 0.439 68 D N -0.012 120.405 120.400 0.028 0.000 2.117 68 D HA -0.185 4.455 4.640 0.000 0.000 0.197 68 D C 2.124 178.397 176.300 -0.045 0.000 0.987 68 D CA 1.225 55.222 54.000 -0.004 0.000 0.829 68 D CB 0.043 40.837 40.800 -0.011 0.000 0.961 68 D HN 0.166 nan 8.370 nan 0.000 0.460 69 R N -1.556 118.889 120.500 -0.092 0.000 2.092 69 R HA -0.136 4.205 4.340 0.000 0.000 0.231 69 R C 1.200 177.276 176.300 -0.373 0.000 1.119 69 R CA 1.281 57.216 56.100 -0.277 0.000 0.970 69 R CB -0.141 29.896 30.300 -0.437 0.000 0.864 69 R HN 0.323 nan 8.270 nan 0.000 0.440 70 Y N -1.450 118.843 120.300 -0.011 0.000 2.430 70 Y HA 0.336 4.886 4.550 0.000 0.000 0.248 70 Y C 1.231 177.117 175.900 -0.022 0.000 1.108 70 Y CA 0.286 58.375 58.100 -0.017 0.000 1.264 70 Y CB 1.157 39.605 38.460 -0.020 0.000 1.172 70 Y HN 0.314 nan 8.280 nan 0.000 0.520 71 G N 0.960 109.819 108.800 0.099 0.000 2.198 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 71 G C 0.427 175.362 174.900 0.059 0.000 1.025 71 G CA 0.108 45.245 45.100 0.060 0.000 0.769 71 G HN 0.617 nan 8.290 nan 0.000 0.507 72 A N -0.579 122.294 122.820 0.089 0.000 2.406 72 A HA 0.620 4.940 4.320 0.000 0.000 0.243 72 A C 0.619 178.246 177.584 0.071 0.000 1.082 72 A CA 0.199 52.267 52.037 0.052 0.000 0.786 72 A CB 0.495 19.535 19.000 0.067 0.000 1.029 72 A HN 0.221 nan 8.150 nan 0.000 0.495 73 K N 1.029 121.494 120.400 0.109 0.000 2.185 73 K HA 0.459 4.779 4.320 0.000 0.000 0.269 73 K C -0.945 175.761 176.600 0.177 0.000 0.987 73 K CA -0.471 55.920 56.287 0.173 0.000 0.865 73 K CB 1.603 34.275 32.500 0.288 0.000 1.090 73 K HN 0.362 nan 8.250 nan 0.000 0.450 74 V N 4.784 124.748 119.914 0.083 0.000 2.432 74 V HA 0.322 4.443 4.120 0.000 0.000 0.275 74 V C 0.224 176.286 176.094 -0.055 0.000 1.043 74 V CA -0.705 61.605 62.300 0.017 0.000 0.925 74 V CB 0.969 32.796 31.823 0.007 0.000 0.985 74 V HN 0.482 nan 8.190 nan 0.000 0.466 75 I N 4.347 124.821 120.570 -0.159 0.000 2.389 75 I HA 0.827 4.997 4.170 0.000 0.000 0.288 75 I C 0.513 176.474 176.117 -0.260 0.000 0.999 75 I CA 0.067 61.166 61.300 -0.335 0.000 1.129 75 I CB 1.090 38.642 38.000 -0.748 0.000 1.288 75 I HN 0.769 nan 8.210 nan 0.000 0.444 76 G N 3.264 111.942 108.800 -0.204 0.000 2.682 76 G HA2 0.384 4.344 3.960 0.000 0.000 0.303 76 G HA3 0.384 4.344 3.960 0.000 0.000 0.303 76 G C -1.378 173.460 174.900 -0.103 0.000 1.341 76 G CA -0.471 44.549 45.100 -0.135 0.000 0.784 76 G HN 0.432 nan 8.290 nan 0.000 0.497 77 S N -0.437 115.226 115.700 -0.060 0.000 2.528 77 S HA 0.467 4.937 4.470 0.000 0.000 0.277 77 S C 1.648 176.231 174.600 -0.028 0.000 1.297 77 S CA 0.566 58.745 58.200 -0.035 0.000 1.052 77 S CB 0.954 64.149 63.200 -0.008 0.000 0.917 77 S HN 1.478 nan 8.310 nan 0.000 0.492 78 A N 6.333 129.139 122.820 -0.023 0.000 1.940 78 A HA -0.103 4.217 4.320 0.000 0.000 0.219 78 A C 2.150 179.728 177.584 -0.010 0.000 1.176 78 A CA 1.531 53.558 52.037 -0.016 0.000 0.631 78 A CB -0.609 18.385 19.000 -0.010 0.000 0.814 78 A HN 0.923 nan 8.150 nan 0.000 0.446 79 M N -0.863 118.735 119.600 -0.004 0.000 2.267 79 M HA -0.140 4.341 4.480 0.000 0.000 0.263 79 M C 0.462 176.754 176.300 -0.012 0.000 1.063 79 M CA 1.345 56.643 55.300 -0.003 0.000 1.090 79 M CB -0.337 32.267 32.600 0.007 0.000 1.392 79 M HN 0.201 nan 8.290 nan 0.000 0.422 80 D N -0.490 119.902 120.400 -0.013 0.000 2.462 80 D HA 0.073 4.713 4.640 0.000 0.000 0.221 80 D C 1.369 177.656 176.300 -0.021 0.000 1.173 80 D CA 0.125 54.111 54.000 -0.023 0.000 0.831 80 D CB 0.187 40.985 40.800 -0.003 0.000 1.001 80 D HN 0.209 nan 8.370 nan 0.000 0.499 81 K N 0.555 120.944 120.400 -0.018 0.000 2.074 81 K HA -0.152 4.168 4.320 0.000 0.000 0.209 81 K C 0.753 177.347 176.600 -0.011 0.000 1.048 81 K CA 1.238 57.516 56.287 -0.015 0.000 0.926 81 K CB 0.276 32.768 32.500 -0.013 0.000 0.713 81 K HN -0.064 nan 8.250 nan 0.000 0.444 82 D N -0.159 120.232 120.400 -0.016 0.000 2.363 82 D HA -0.043 4.598 4.640 0.000 0.000 0.226 82 D C 1.147 177.440 176.300 -0.011 0.000 1.020 82 D CA 0.662 54.655 54.000 -0.012 0.000 0.892 82 D CB 0.244 41.034 40.800 -0.017 0.000 0.900 82 D HN 0.265 nan 8.370 nan 0.000 0.531 83 R N -0.231 120.260 120.500 -0.015 0.000 2.437 83 R HA 0.176 4.516 4.340 0.000 0.000 0.257 83 R C 0.058 176.394 176.300 0.060 0.000 0.927 83 R CA -0.246 55.856 56.100 0.003 0.000 1.078 83 R CB 1.395 31.646 30.300 -0.082 0.000 1.161 83 R HN -0.018 nan 8.270 nan 0.000 0.529 84 I N 3.474 124.066 120.570 0.036 0.000 2.291 84 I HA 0.261 4.431 4.170 0.000 0.000 0.290 84 I C -2.337 173.798 176.117 0.030 0.000 1.050 84 I CA -3.591 57.730 61.300 0.034 0.000 1.245 84 I CB 0.747 38.750 38.000 0.005 0.000 1.405 84 I HN -0.313 nan 8.210 nan 0.000 0.478 85 P HA 0.170 nan 4.420 nan 0.000 0.263 85 P C 0.948 178.264 177.300 0.026 0.000 1.195 85 P CA 0.486 63.610 63.100 0.040 0.000 0.762 85 P CB 0.588 32.322 31.700 0.056 0.000 0.799 86 G N 3.280 112.094 108.800 0.024 0.000 2.162 86 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 86 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 86 G C 0.276 175.186 174.900 0.017 0.000 0.976 86 G CA -0.256 44.858 45.100 0.022 0.000 0.655 86 G HN 0.629 nan 8.290 nan 0.000 0.533 87 I N 0.849 121.424 120.570 0.008 0.000 2.741 87 I HA 0.097 4.267 4.170 0.000 0.000 0.288 87 I C 0.887 177.006 176.117 0.004 0.000 1.192 87 I CA 0.454 61.751 61.300 -0.004 0.000 1.426 87 I CB 0.365 38.356 38.000 -0.015 0.000 1.367 87 I HN 0.185 nan 8.210 nan 0.000 0.563 88 D N 6.530 126.933 120.400 0.006 0.000 2.379 88 D HA 0.077 4.718 4.640 0.000 0.000 0.218 88 D C 0.029 176.337 176.300 0.014 0.000 1.006 88 D CA 0.702 54.715 54.000 0.023 0.000 0.893 88 D CB 0.652 41.484 40.800 0.054 0.000 1.019 88 D HN 0.429 nan 8.370 nan 0.000 0.503 89 M N 0.927 120.515 119.600 -0.020 0.000 2.213 89 M HA 0.465 4.945 4.480 0.000 0.000 0.286 89 M C -1.982 174.265 176.300 -0.087 0.000 1.008 89 M CA -0.363 54.913 55.300 -0.039 0.000 0.937 89 M CB 2.326 34.900 32.600 -0.043 0.000 1.600 89 M HN -0.170 nan 8.290 nan 0.000 0.450 90 A N 6.206 128.993 122.820 -0.054 0.000 2.271 90 A HA 0.818 5.138 4.320 0.000 0.000 0.317 90 A C -1.393 176.158 177.584 -0.055 0.000 1.245 90 A CA -0.626 51.376 52.037 -0.058 0.000 0.857 90 A CB 0.497 19.478 19.000 -0.031 0.000 1.175 90 A HN 0.881 nan 8.150 nan 0.000 0.512 91 L N 2.168 123.347 121.223 -0.074 0.000 2.334 91 L HA 0.517 4.857 4.340 0.000 0.000 0.276 91 L C 0.064 176.920 176.870 -0.024 0.000 1.014 91 L CA -0.692 54.115 54.840 -0.055 0.000 0.815 91 L CB 2.054 44.053 42.059 -0.099 0.000 1.268 91 L HN 0.708 nan 8.230 nan 0.000 0.428 92 K N 0.402 120.800 120.400 -0.002 0.000 2.139 92 K HA 0.278 4.599 4.320 0.000 0.000 0.243 92 K C -0.886 175.727 176.600 0.022 0.000 0.983 92 K CA -0.925 55.368 56.287 0.010 0.000 0.890 92 K CB 1.130 33.639 32.500 0.014 0.000 1.090 92 K HN 0.401 nan 8.250 nan 0.000 0.445 93 D N 0.173 120.590 120.400 0.027 0.000 2.493 93 D HA 0.083 4.723 4.640 0.000 0.000 0.240 93 D C 0.971 177.299 176.300 0.047 0.000 1.142 93 D CA 2.092 56.115 54.000 0.038 0.000 0.872 93 D CB 0.375 41.195 40.800 0.032 0.000 1.173 93 D HN 0.654 nan 8.370 nan 0.000 0.467 94 G N 3.039 111.880 108.800 0.068 0.000 2.184 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 94 G C 0.167 175.119 174.900 0.087 0.000 0.975 94 G CA 0.239 45.394 45.100 0.091 0.000 0.642 94 G HN 0.636 nan 8.290 nan 0.000 0.536 95 D N 0.833 121.267 120.400 0.058 0.000 2.423 95 D HA 0.427 5.067 4.640 0.000 0.000 0.238 95 D C 0.756 177.057 176.300 0.001 0.000 1.142 95 D CA 0.519 54.541 54.000 0.036 0.000 0.884 95 D CB 0.620 41.441 40.800 0.036 0.000 1.199 95 D HN 0.351 nan 8.370 nan 0.000 0.438 96 K N 1.072 121.441 120.400 -0.053 0.000 2.159 96 K HA 0.448 4.768 4.320 0.000 0.000 0.266 96 K C -0.952 175.627 176.600 -0.034 0.000 0.975 96 K CA -0.836 55.333 56.287 -0.196 0.000 0.865 96 K CB 1.654 33.996 32.500 -0.262 0.000 1.087 96 K HN 0.426 nan 8.250 nan 0.000 0.446 97 W N 4.604 125.755 121.300 -0.249 0.000 2.998 97 W HA 0.361 5.021 4.660 0.000 0.000 0.335 97 W C -1.599 174.808 176.519 -0.187 0.000 1.110 97 W CA -0.775 56.456 57.345 -0.190 0.000 1.230 97 W CB 1.369 30.718 29.460 -0.185 0.000 1.405 97 W HN 0.289 nan 8.180 nan 0.000 0.493 98 M N 6.743 125.707 119.600 -1.061 0.000 2.088 98 M HA 0.245 4.725 4.480 0.000 0.000 0.346 98 M C -1.026 174.560 176.300 -1.190 0.000 1.111 98 M CA -0.842 53.971 55.300 -0.812 0.000 1.017 98 M CB 0.405 32.707 32.600 -0.496 0.000 1.568 98 M HN 0.461 nan 8.290 nan 0.000 0.445 99 F N 3.744 123.189 119.950 -0.842 0.000 2.406 99 F HA 0.520 5.047 4.527 0.000 0.000 0.358 99 F C 0.829 176.514 175.800 -0.192 0.000 1.161 99 F CA -0.322 57.383 58.000 -0.492 0.000 1.185 99 F CB 0.146 39.171 39.000 0.042 0.000 1.421 99 F HN 0.884 nan 8.300 nan 0.000 0.576 100 A N 4.058 126.540 122.820 -0.563 0.000 2.640 100 A HA 0.050 4.370 4.320 0.000 0.000 0.300 100 A C 1.644 179.036 177.584 -0.321 0.000 1.499 100 A CA 1.211 52.985 52.037 -0.438 0.000 0.759 100 A CB -2.099 16.567 19.000 -0.557 0.000 1.048 100 A HN 2.474 nan 8.150 nan 0.000 0.450 101 G N -2.052 106.595 108.800 -0.254 0.000 2.162 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 101 G C -0.066 174.823 174.900 -0.018 0.000 0.976 101 G CA 0.975 45.984 45.100 -0.151 0.000 0.655 101 G HN 1.563 nan 8.290 nan 0.000 0.533 102 H N 0.272 119.315 119.070 -0.044 0.000 2.459 102 H HA 0.441 4.998 4.556 0.000 0.000 0.332 102 H C 0.172 175.463 175.328 -0.061 0.000 1.094 102 H CA -0.594 55.477 56.048 0.038 0.000 1.224 102 H CB 1.271 31.174 29.762 0.234 0.000 1.449 102 H HN 0.389 nan 8.280 nan 0.000 0.484 103 E N 3.323 123.537 120.200 0.023 0.000 2.344 103 E HA 0.151 4.502 4.350 0.000 0.000 0.270 103 E C -1.074 175.359 176.600 -0.278 0.000 1.021 103 E CA -0.448 55.861 56.400 -0.151 0.000 0.887 103 E CB 0.658 30.312 29.700 -0.077 0.000 0.997 103 E HN 0.233 nan 8.360 nan 0.000 0.429 104 V N 5.766 125.450 119.914 -0.383 0.000 2.409 104 V HA 0.213 4.333 4.120 0.000 0.000 0.291 104 V C -0.486 175.418 176.094 -0.317 0.000 1.020 104 V CA -0.780 61.239 62.300 -0.469 0.000 0.848 104 V CB 1.458 33.037 31.823 -0.407 0.000 0.990 104 V HN 0.703 nan 8.190 nan 0.000 0.430 105 H N 3.217 122.241 119.070 -0.077 0.000 2.541 105 H HA 0.423 4.979 4.556 0.000 0.000 0.316 105 H C -0.622 174.759 175.328 0.089 0.000 1.043 105 H CA -0.404 55.674 56.048 0.050 0.000 1.232 105 H CB 2.173 32.015 29.762 0.134 0.000 1.406 105 H HN 0.406 nan 8.280 nan 0.000 0.469 106 V N 6.088 126.081 119.914 0.131 0.000 2.488 106 V HA 0.138 4.258 4.120 0.000 0.000 0.277 106 V C 0.421 176.583 176.094 0.112 0.000 1.046 106 V CA -0.008 62.351 62.300 0.099 0.000 0.986 106 V CB 0.651 32.500 31.823 0.044 0.000 0.989 106 V HN 0.673 nan 8.190 nan 0.000 0.475 107 M N 3.899 123.563 119.600 0.107 0.000 2.134 107 M HA 0.419 4.899 4.480 0.000 0.000 0.310 107 M C -0.936 175.405 176.300 0.068 0.000 0.966 107 M CA -0.696 54.651 55.300 0.079 0.000 0.922 107 M CB 1.616 34.256 32.600 0.066 0.000 1.537 107 M HN 0.436 nan 8.290 nan 0.000 0.424 108 D N 2.738 123.168 120.400 0.050 0.000 2.417 108 D HA 0.151 4.791 4.640 0.000 0.000 0.250 108 D C 0.365 176.683 176.300 0.030 0.000 1.166 108 D CA 0.728 54.757 54.000 0.048 0.000 0.881 108 D CB 0.858 41.679 40.800 0.034 0.000 1.164 108 D HN 0.658 nan 8.370 nan 0.000 0.467 109 T N -0.641 113.934 114.554 0.036 0.000 3.658 109 T HA 0.326 4.676 4.350 0.000 0.000 0.245 109 T C -2.690 171.966 174.700 -0.072 0.000 1.292 109 T CA -1.615 60.461 62.100 -0.039 0.000 1.598 109 T CB 0.992 69.805 68.868 -0.091 0.000 0.861 109 T HN 0.088 nan 8.240 nan 0.000 0.663 110 P HA 0.505 nan 4.420 nan 0.000 0.269 110 P C 0.817 178.086 177.300 -0.052 0.000 1.215 110 P CA 0.681 63.777 63.100 -0.008 0.000 0.780 110 P CB 1.279 32.984 31.700 0.008 0.000 0.898 111 G N 0.936 109.717 108.800 -0.030 0.000 3.957 111 G HA2 -0.196 3.765 3.960 0.000 0.000 0.131 111 G HA3 -0.196 3.765 3.960 0.000 0.000 0.131 111 G C 1.084 175.979 174.900 -0.008 0.000 2.236 111 G CA 0.432 45.504 45.100 -0.046 0.000 1.096 111 G HN 0.586 nan 8.290 nan 0.000 0.322 112 H N 1.995 120.977 119.070 -0.147 0.000 2.290 112 H HA 0.179 4.735 4.556 0.000 0.000 0.298 112 H C 1.623 177.019 175.328 0.113 0.000 1.087 112 H CA 3.046 59.054 56.048 -0.067 0.000 1.291 112 H CB -0.116 29.564 29.762 -0.136 0.000 1.369 112 H HN 0.705 nan 8.280 nan 0.000 0.492 113 T N -2.274 112.340 114.554 0.100 0.000 2.907 113 T HA 0.478 4.828 4.350 0.000 0.000 0.290 113 T C -0.717 174.044 174.700 0.102 0.000 1.066 113 T CA -1.226 60.935 62.100 0.101 0.000 1.012 113 T CB 2.282 71.226 68.868 0.128 0.000 1.184 113 T HN 0.163 nan 8.240 nan 0.000 0.522 114 K N 0.592 121.041 120.400 0.082 0.000 2.264 114 K HA 0.553 4.874 4.320 0.000 0.000 0.277 114 K C 0.869 177.504 176.600 0.058 0.000 1.067 114 K CA 0.072 56.392 56.287 0.056 0.000 0.900 114 K CB 0.803 33.322 32.500 0.031 0.000 1.124 114 K HN 1.033 nan 8.250 nan 0.000 0.469 115 G N 1.423 110.268 108.800 0.075 0.000 2.367 115 G HA2 -0.208 3.752 3.960 0.000 0.000 0.181 115 G HA3 -0.208 3.752 3.960 0.000 0.000 0.181 115 G C -0.235 174.730 174.900 0.110 0.000 1.000 115 G CA -0.633 44.507 45.100 0.068 0.000 0.693 115 G HN 0.650 nan 8.290 nan 0.000 0.480 116 H N 2.006 121.101 119.070 0.041 0.000 2.928 116 H HA 0.483 5.039 4.556 0.000 0.000 0.338 116 H C 0.778 176.118 175.328 0.019 0.000 1.047 116 H CA 1.202 57.271 56.048 0.035 0.000 1.435 116 H CB 0.328 30.069 29.762 -0.035 0.000 1.428 116 H HN 0.660 nan 8.280 nan 0.000 0.590 117 I N 0.958 121.674 120.570 0.243 0.000 2.846 117 I HA 0.521 4.691 4.170 0.000 0.000 0.307 117 I C -0.539 175.752 176.117 0.290 0.000 1.053 117 I CA -0.921 60.507 61.300 0.213 0.000 1.050 117 I CB 2.313 40.365 38.000 0.087 0.000 1.239 117 I HN 0.270 nan 8.210 nan 0.000 0.439 118 S N 3.435 119.256 115.700 0.201 0.000 2.566 118 S HA 0.734 5.204 4.470 0.000 0.000 0.298 118 S C -0.642 174.086 174.600 0.214 0.000 1.083 118 S CA -0.717 57.609 58.200 0.211 0.000 0.978 118 S CB 1.856 65.139 63.200 0.138 0.000 1.073 118 S HN 0.478 nan 8.310 nan 0.000 0.491 119 L N 2.885 124.293 121.223 0.308 0.000 2.342 119 L HA 0.451 4.791 4.340 0.000 0.000 0.276 119 L C -1.405 175.767 176.870 0.504 0.000 0.997 119 L CA -0.735 54.313 54.840 0.347 0.000 0.838 119 L CB 0.797 43.075 42.059 0.365 0.000 1.224 119 L HN 0.628 nan 8.230 nan 0.000 0.416 120 Y N 3.853 124.281 120.300 0.213 0.000 2.335 120 Y HA 0.448 4.998 4.550 0.001 0.000 0.339 120 Y C -1.008 175.008 175.900 0.193 0.000 0.987 120 Y CA -1.352 56.882 58.100 0.223 0.000 1.140 120 Y CB 0.867 39.407 38.460 0.134 0.000 1.173 120 Y HN 0.324 nan 8.280 nan 0.000 0.486 121 F N 9.232 129.104 119.950 -0.129 0.000 2.300 121 F HA 0.321 4.848 4.527 0.000 0.000 0.364 121 F C -1.458 174.011 175.800 -0.551 0.000 1.090 121 F CA -1.940 55.928 58.000 -0.221 0.000 1.200 121 F CB 0.925 39.917 39.000 -0.013 0.000 1.493 121 F HN 0.480 nan 8.300 nan 0.000 0.518 122 P HA -0.157 nan 4.420 nan 0.000 0.218 122 P C 1.740 178.899 177.300 -0.234 0.000 1.148 122 P CA 1.356 64.040 63.100 -0.692 0.000 0.822 122 P CB 0.203 31.609 31.700 -0.491 0.000 0.784 123 G N -0.396 108.293 108.800 -0.185 0.000 2.471 123 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 123 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 123 G C 1.371 176.190 174.900 -0.135 0.000 1.125 123 G CA 0.504 45.494 45.100 -0.183 0.000 0.775 123 G HN 0.276 nan 8.290 nan 0.000 0.548 124 S N -0.348 115.310 115.700 -0.069 0.000 2.554 124 S HA 0.225 4.695 4.470 0.000 0.000 0.226 124 S C 0.791 175.405 174.600 0.024 0.000 0.980 124 S CA -0.604 57.587 58.200 -0.015 0.000 0.939 124 S CB 0.322 63.521 63.200 -0.002 0.000 0.832 124 S HN 0.472 nan 8.310 nan 0.000 0.486 125 R N 0.902 121.420 120.500 0.030 0.000 3.322 125 R HA -0.206 4.134 4.340 0.000 0.000 0.253 125 R C -0.280 176.105 176.300 0.141 0.000 0.987 125 R CA 0.631 56.794 56.100 0.105 0.000 0.666 125 R CB -2.099 28.243 30.300 0.070 0.000 1.072 125 R HN 0.404 nan 8.270 nan 0.000 0.447 126 A N 0.706 123.629 122.820 0.171 0.000 2.422 126 A HA 0.800 5.120 4.320 0.000 0.000 0.302 126 A C -0.656 177.049 177.584 0.201 0.000 1.041 126 A CA -0.701 51.405 52.037 0.115 0.000 0.708 126 A CB 1.685 20.668 19.000 -0.028 0.000 1.257 126 A HN 0.284 nan 8.150 nan 0.000 0.414 127 I N 1.606 122.199 120.570 0.039 0.000 2.533 127 I HA 0.623 4.793 4.170 0.000 0.000 0.290 127 I C -1.680 174.272 176.117 -0.275 0.000 1.056 127 I CA -0.978 60.367 61.300 0.074 0.000 1.057 127 I CB 1.290 39.364 38.000 0.123 0.000 1.240 127 I HN 0.582 nan 8.210 nan 0.000 0.423 128 F N 5.272 125.328 119.950 0.177 0.000 2.390 128 F HA 0.243 4.771 4.527 0.000 0.000 0.361 128 F C 1.501 177.383 175.800 0.137 0.000 1.124 128 F CA -0.395 57.668 58.000 0.104 0.000 1.149 128 F CB 1.272 40.312 39.000 0.067 0.000 1.160 128 F HN 0.508 nan 8.300 nan 0.000 0.501 129 T N -0.369 114.300 114.554 0.192 0.000 3.069 129 T HA 0.437 4.787 4.350 0.000 0.000 0.252 129 T C 1.392 176.194 174.700 0.169 0.000 1.053 129 T CA 0.138 62.306 62.100 0.114 0.000 0.964 129 T CB -0.271 68.580 68.868 -0.029 0.000 1.005 129 T HN 0.865 nan 8.240 nan 0.000 0.532 130 G N 2.479 111.463 108.800 0.305 0.000 2.651 130 G HA2 -0.317 3.643 3.960 0.000 0.000 0.315 130 G HA3 -0.317 3.643 3.960 0.000 0.000 0.315 130 G C -0.005 174.979 174.900 0.141 0.000 1.258 130 G CA 0.548 45.862 45.100 0.358 0.000 1.002 130 G HN 0.487 nan 8.290 nan 0.000 0.551 131 D N 0.477 120.880 120.400 0.005 0.000 2.463 131 D HA 0.382 5.022 4.640 0.000 0.000 0.224 131 D C 1.974 177.697 176.300 -0.961 0.000 1.174 131 D CA 0.865 54.513 54.000 -0.586 0.000 0.829 131 D CB 0.225 40.715 40.800 -0.515 0.000 0.993 131 D HN 0.329 nan 8.370 nan 0.000 0.497 132 T N -0.083 113.973 114.554 -0.830 0.000 2.735 132 T HA 0.078 4.428 4.350 0.000 0.000 0.256 132 T C 0.941 175.265 174.700 -0.626 0.000 1.042 132 T CA 0.474 62.132 62.100 -0.736 0.000 1.147 132 T CB 0.389 68.853 68.868 -0.672 0.000 0.865 132 T HN 0.115 nan 8.240 nan 0.000 0.421 133 M N 1.031 120.305 119.600 -0.543 0.000 2.253 133 M HA 0.501 4.981 4.480 0.000 0.000 0.314 133 M C -1.668 174.400 176.300 -0.386 0.000 1.019 133 M CA -0.657 54.416 55.300 -0.378 0.000 0.932 133 M CB 1.081 33.575 32.600 -0.177 0.000 1.606 133 M HN 0.009 nan 8.290 nan 0.000 0.430 134 F N 0.705 120.677 119.950 0.038 0.000 2.461 134 F HA 0.464 4.991 4.527 0.000 0.000 0.337 134 F C 0.813 176.688 175.800 0.124 0.000 1.079 134 F CA -0.746 57.324 58.000 0.117 0.000 1.032 134 F CB 1.106 40.221 39.000 0.191 0.000 1.327 134 F HN 0.436 nan 8.300 nan 0.000 0.491 135 S N 1.238 117.171 115.700 0.388 0.000 2.455 135 S HA 0.379 4.849 4.470 0.000 0.000 0.278 135 S C 0.248 175.049 174.600 0.334 0.000 1.216 135 S CA -0.237 58.149 58.200 0.309 0.000 1.055 135 S CB -0.843 62.551 63.200 0.324 0.000 0.939 135 S HN 0.636 nan 8.310 nan 0.000 0.494 136 L N 2.218 123.622 121.223 0.301 0.000 4.560 136 L HA -0.179 4.161 4.340 0.000 0.000 0.415 136 L C 0.282 177.376 176.870 0.374 0.000 1.123 136 L CA 0.600 55.621 54.840 0.302 0.000 0.991 136 L CB -2.582 39.646 42.059 0.283 0.000 2.127 136 L HN 0.617 nan 8.230 nan 0.000 0.765 137 S N -1.660 114.274 115.700 0.390 0.000 2.757 137 S HA 0.806 5.277 4.470 0.000 0.000 0.285 137 S C -0.804 173.851 174.600 0.090 0.000 1.196 137 S CA 0.043 58.474 58.200 0.385 0.000 0.856 137 S CB 2.074 65.482 63.200 0.346 0.000 1.212 137 S HN 0.482 nan 8.310 nan 0.000 0.516 138 C N 0.333 119.410 119.300 -0.372 0.000 3.044 138 C HA 0.988 5.448 4.460 0.000 0.000 0.315 138 C C 0.897 175.704 174.990 -0.304 0.000 1.320 138 C CA -0.239 58.500 59.018 -0.466 0.000 1.582 138 C CB 0.266 27.607 27.740 -0.664 0.000 2.039 138 C HN 1.088 nan 8.230 nan 0.000 0.466 139 G N 1.109 109.668 108.800 -0.402 0.000 2.544 139 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 139 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 139 G C -0.273 174.538 174.900 -0.149 0.000 1.247 139 G CA -0.425 44.547 45.100 -0.213 0.000 0.840 139 G HN 0.967 nan 8.290 nan 0.000 0.578 140 K N 0.234 120.570 120.400 -0.107 0.000 2.469 140 K HA 0.043 4.363 4.320 0.000 0.000 0.274 140 K C 0.125 176.446 176.600 -0.466 0.000 0.983 140 K CA 0.196 56.249 56.287 -0.390 0.000 0.974 140 K CB 0.809 32.904 32.500 -0.675 0.000 0.913 140 K HN 0.261 nan 8.250 nan 0.000 0.493 141 L N 4.542 125.528 121.223 -0.395 0.000 2.389 141 L HA 0.130 4.471 4.340 0.000 0.000 0.265 141 L C 0.461 177.218 176.870 -0.189 0.000 1.167 141 L CA -0.372 54.337 54.840 -0.219 0.000 1.045 141 L CB -0.330 41.664 42.059 -0.109 0.000 1.351 141 L HN 0.607 nan 8.230 nan 0.000 0.419 142 F N 0.392 120.357 119.950 0.025 0.000 2.234 142 F HA -0.030 4.497 4.527 0.000 0.000 0.296 142 F C 1.951 177.768 175.800 0.030 0.000 1.089 142 F CA 0.915 58.927 58.000 0.020 0.000 1.343 142 F CB 0.076 39.082 39.000 0.009 0.000 1.040 142 F HN 0.429 nan 8.300 nan 0.000 0.498 143 E N -1.346 118.956 120.200 0.170 0.000 2.441 143 E HA 0.239 4.589 4.350 0.000 0.000 0.212 143 E C 1.290 177.928 176.600 0.063 0.000 0.840 143 E CA 0.245 56.714 56.400 0.115 0.000 1.143 143 E CB 0.346 30.114 29.700 0.113 0.000 1.153 143 E HN 0.226 nan 8.360 nan 0.000 0.539 144 G N 1.201 110.025 108.800 0.040 0.000 2.613 144 G HA2 0.417 4.377 3.960 0.000 0.000 0.303 144 G HA3 0.417 4.377 3.960 0.000 0.000 0.303 144 G C -0.104 174.800 174.900 0.006 0.000 1.312 144 G CA -0.259 44.852 45.100 0.018 0.000 1.036 144 G HN 0.041 nan 8.290 nan 0.000 0.513 145 T N -2.293 112.261 114.554 0.001 0.000 2.944 145 T HA 0.512 4.862 4.350 0.000 0.000 0.284 145 T C -1.873 172.823 174.700 -0.007 0.000 1.010 145 T CA -1.553 60.547 62.100 0.000 0.000 1.025 145 T CB 2.239 71.110 68.868 0.005 0.000 1.079 145 T HN 0.114 nan 8.240 nan 0.000 0.516 146 P HA -0.080 nan 4.420 nan 0.000 0.216 146 P C 1.435 178.738 177.300 0.005 0.000 1.150 146 P CA 1.084 64.189 63.100 0.008 0.000 0.843 146 P CB 0.111 31.825 31.700 0.024 0.000 0.787 147 K N -0.102 120.300 120.400 0.003 0.000 2.057 147 K HA -0.179 4.141 4.320 0.000 0.000 0.206 147 K C 2.169 178.764 176.600 -0.008 0.000 1.050 147 K CA 1.366 57.653 56.287 0.001 0.000 0.935 147 K CB -0.272 32.230 32.500 0.002 0.000 0.715 147 K HN 0.079 nan 8.250 nan 0.000 0.439 148 Q N -0.057 119.736 119.800 -0.011 0.000 2.050 148 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 148 Q C 2.143 178.120 176.000 -0.038 0.000 0.980 148 Q CA 1.818 57.609 55.803 -0.020 0.000 0.840 148 Q CB -0.157 28.572 28.738 -0.015 0.000 0.898 148 Q HN 0.302 nan 8.270 nan 0.000 0.424 149 M N 0.725 120.298 119.600 -0.045 0.000 2.108 149 M HA -0.160 4.320 4.480 0.000 0.000 0.261 149 M C 1.861 178.127 176.300 -0.058 0.000 1.066 149 M CA 1.365 56.620 55.300 -0.075 0.000 1.107 149 M CB -0.443 32.101 32.600 -0.093 0.000 1.356 149 M HN 0.246 nan 8.290 nan 0.000 0.406 150 L N 0.460 121.669 121.223 -0.023 0.000 2.012 150 L HA -0.074 4.266 4.340 0.000 0.000 0.210 150 L C 2.354 179.210 176.870 -0.023 0.000 1.073 150 L CA 2.376 57.211 54.840 -0.009 0.000 0.748 150 L CB -1.327 40.737 42.059 0.008 0.000 0.891 150 L HN 0.370 nan 8.230 nan 0.000 0.431 151 A N -1.461 121.344 122.820 -0.026 0.000 1.908 151 A HA -0.218 4.102 4.320 0.000 0.000 0.218 151 A C 2.385 179.944 177.584 -0.043 0.000 1.181 151 A CA 2.170 54.190 52.037 -0.028 0.000 0.627 151 A CB -1.044 17.942 19.000 -0.023 0.000 0.818 151 A HN 0.553 nan 8.150 nan 0.000 0.445 152 S N -0.116 115.549 115.700 -0.057 0.000 2.368 152 S HA -0.086 4.384 4.470 0.000 0.000 0.225 152 S C 1.820 176.367 174.600 -0.090 0.000 1.030 152 S CA 1.461 59.614 58.200 -0.079 0.000 0.999 152 S CB -0.466 62.667 63.200 -0.113 0.000 0.844 152 S HN 0.507 nan 8.310 nan 0.000 0.459 153 L N 1.212 122.383 121.223 -0.086 0.000 2.046 153 L HA -0.164 4.177 4.340 0.000 0.000 0.208 153 L C 2.714 179.547 176.870 -0.061 0.000 1.077 153 L CA 1.235 56.029 54.840 -0.078 0.000 0.747 153 L CB -0.592 41.436 42.059 -0.051 0.000 0.896 153 L HN 0.344 nan 8.230 nan 0.000 0.432 154 Q N 0.059 119.830 119.800 -0.048 0.000 2.124 154 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 154 Q C 2.204 178.168 176.000 -0.060 0.000 0.977 154 Q CA 1.329 57.105 55.803 -0.046 0.000 0.850 154 Q CB -0.032 28.686 28.738 -0.033 0.000 0.901 154 Q HN 0.450 nan 8.270 nan 0.000 0.429 155 K N 0.452 120.814 120.400 -0.064 0.000 2.063 155 K HA -0.155 4.165 4.320 0.000 0.000 0.208 155 K C 1.988 178.523 176.600 -0.107 0.000 1.048 155 K CA 1.272 57.514 56.287 -0.075 0.000 0.928 155 K CB -0.143 32.320 32.500 -0.061 0.000 0.713 155 K HN 0.198 nan 8.250 nan 0.000 0.442 156 I N 1.012 121.518 120.570 -0.107 0.000 2.202 156 I HA -0.240 3.930 4.170 0.000 0.000 0.242 156 I C 2.487 178.525 176.117 -0.131 0.000 1.091 156 I CA 1.546 62.769 61.300 -0.130 0.000 1.368 156 I CB -0.584 37.350 38.000 -0.111 0.000 1.058 156 I HN 0.298 nan 8.210 nan 0.000 0.410 157 T N -2.195 112.300 114.554 -0.098 0.000 3.113 157 T HA -0.048 4.302 4.350 0.000 0.000 0.263 157 T C 1.722 176.369 174.700 -0.089 0.000 1.143 157 T CA 0.856 62.904 62.100 -0.086 0.000 1.090 157 T CB -0.464 68.368 68.868 -0.060 0.000 0.922 157 T HN 0.424 nan 8.240 nan 0.000 0.521 158 S N 0.541 116.181 115.700 -0.100 0.000 2.527 158 S HA 0.264 4.734 4.470 0.000 0.000 0.222 158 S C 0.764 175.289 174.600 -0.124 0.000 0.985 158 S CA -0.538 57.604 58.200 -0.095 0.000 0.921 158 S CB -0.669 62.480 63.200 -0.085 0.000 0.772 158 S HN 0.537 nan 8.310 nan 0.000 0.529 159 L N 1.520 122.637 121.223 -0.176 0.000 2.475 159 L HA 0.384 4.724 4.340 0.000 0.000 0.253 159 L C -2.254 174.540 176.870 -0.127 0.000 1.198 159 L CA -2.431 52.274 54.840 -0.224 0.000 0.814 159 L CB -0.265 41.553 42.059 -0.403 0.000 1.134 159 L HN -0.006 nan 8.230 nan 0.000 0.478 160 P HA -0.008 nan 4.420 nan 0.000 0.267 160 P C -0.318 176.954 177.300 -0.047 0.000 1.200 160 P CA -0.025 63.050 63.100 -0.041 0.000 0.772 160 P CB 0.466 32.168 31.700 0.003 0.000 0.855 161 D N 1.094 121.467 120.400 -0.044 0.000 2.221 161 D HA -0.164 4.476 4.640 0.000 0.000 0.204 161 D C 1.069 177.339 176.300 -0.050 0.000 0.982 161 D CA 1.309 55.278 54.000 -0.052 0.000 0.857 161 D CB -0.322 40.449 40.800 -0.047 0.000 0.934 161 D HN 0.523 nan 8.370 nan 0.000 0.475 162 D N -0.573 119.807 120.400 -0.033 0.000 2.328 162 D HA -0.054 4.586 4.640 0.000 0.000 0.226 162 D C -0.136 176.152 176.300 -0.019 0.000 1.066 162 D CA 0.048 54.031 54.000 -0.028 0.000 0.861 162 D CB -0.727 40.064 40.800 -0.015 0.000 0.912 162 D HN -0.138 nan 8.370 nan 0.000 0.521 163 T N 0.794 115.337 114.554 -0.018 0.000 2.834 163 T HA 0.195 4.545 4.350 0.000 0.000 0.298 163 T C 0.197 174.865 174.700 -0.054 0.000 0.966 163 T CA -0.195 61.908 62.100 0.006 0.000 1.141 163 T CB 0.980 69.850 68.868 0.002 0.000 0.905 163 T HN -0.024 nan 8.240 nan 0.000 0.535 164 S N 2.917 118.581 115.700 -0.059 0.000 2.545 164 S HA 0.384 4.854 4.470 0.000 0.000 0.275 164 S C 0.222 174.669 174.600 -0.256 0.000 1.299 164 S CA -0.594 57.490 58.200 -0.193 0.000 1.048 164 S CB 0.196 63.276 63.200 -0.201 0.000 0.938 164 S HN 0.493 nan 8.310 nan 0.000 0.496 165 I N 3.516 123.871 120.570 -0.359 0.000 2.355 165 I HA 0.294 4.464 4.170 0.000 0.000 0.288 165 I C -1.263 174.590 176.117 -0.440 0.000 0.999 165 I CA -0.492 60.635 61.300 -0.288 0.000 1.163 165 I CB 0.892 38.799 38.000 -0.154 0.000 1.316 165 I HN 0.593 nan 8.210 nan 0.000 0.454 166 Y N 5.925 126.003 120.300 -0.371 0.000 2.402 166 Y HA 0.398 4.949 4.550 0.000 0.000 0.332 166 Y C 0.497 176.346 175.900 -0.086 0.000 0.960 166 Y CA -0.808 57.046 58.100 -0.409 0.000 1.228 166 Y CB 1.125 38.920 38.460 -1.109 0.000 1.120 166 Y HN 0.624 nan 8.280 nan 0.000 0.491 167 C N -0.827 118.670 119.300 0.327 0.000 2.423 167 C HA 0.818 5.278 4.460 0.000 0.000 0.378 167 C C 1.722 177.086 174.990 0.624 0.000 1.244 167 C CA -0.109 59.155 59.018 0.410 0.000 1.978 167 C CB 1.095 29.053 27.740 0.365 0.000 2.252 167 C HN 0.969 nan 8.230 nan 0.000 0.526 168 G N -1.182 107.984 108.800 0.611 0.000 2.484 168 G HA2 0.164 4.124 3.960 0.000 0.000 0.218 168 G HA3 0.164 4.124 3.960 0.000 0.000 0.218 168 G C 0.618 175.529 174.900 0.019 0.000 1.130 168 G CA 0.620 46.042 45.100 0.536 0.000 0.784 168 G HN 0.870 nan 8.290 nan 0.000 0.543 169 H N -1.207 117.941 119.070 0.131 0.000 2.961 169 H HA 0.303 4.860 4.556 0.000 0.000 0.371 169 H C -1.163 173.869 175.328 -0.493 0.000 1.190 169 H CA -0.764 54.944 56.048 -0.565 0.000 1.138 169 H CB 2.209 31.020 29.762 -1.586 0.000 1.816 169 H HN 0.056 nan 8.280 nan 0.000 0.551 170 E N 1.868 121.790 120.200 -0.462 0.000 1.932 170 E HA 0.094 4.444 4.350 0.000 0.000 0.259 170 E C -0.809 175.758 176.600 -0.055 0.000 1.099 170 E CA 0.081 56.394 56.400 -0.145 0.000 0.970 170 E CB -0.402 29.189 29.700 -0.181 0.000 1.143 170 E HN 0.383 nan 8.360 nan 0.000 0.441 171 Y N 1.275 121.539 120.300 -0.060 0.000 2.481 171 Y HA 0.152 4.702 4.550 0.000 0.000 0.247 171 Y C 1.686 177.573 175.900 -0.022 0.000 1.151 171 Y CA -0.157 57.870 58.100 -0.122 0.000 1.238 171 Y CB 0.055 38.306 38.460 -0.349 0.000 1.179 171 Y HN 0.330 nan 8.280 nan 0.000 0.524 172 T N 0.482 115.141 114.554 0.175 0.000 2.788 172 T HA -0.184 4.166 4.350 0.000 0.000 0.268 172 T C 2.062 176.812 174.700 0.084 0.000 1.044 172 T CA 1.374 63.563 62.100 0.147 0.000 1.139 172 T CB -0.359 68.589 68.868 0.133 0.000 0.867 172 T HN 0.213 nan 8.240 nan 0.000 0.454 173 L N 1.160 122.420 121.223 0.063 0.000 1.994 173 L HA -0.001 4.339 4.340 0.000 0.000 0.208 173 L C 2.659 179.569 176.870 0.067 0.000 1.071 173 L CA 1.902 56.764 54.840 0.036 0.000 0.745 173 L CB -1.024 41.052 42.059 0.029 0.000 0.892 173 L HN 0.205 nan 8.230 nan 0.000 0.431 174 S N -0.512 115.236 115.700 0.080 0.000 2.368 174 S HA -0.191 4.279 4.470 0.000 0.000 0.225 174 S C 1.884 176.558 174.600 0.123 0.000 1.030 174 S CA 1.495 59.752 58.200 0.094 0.000 0.999 174 S CB -0.474 62.754 63.200 0.046 0.000 0.844 174 S HN 0.626 nan 8.310 nan 0.000 0.459 175 N N 1.603 120.372 118.700 0.115 0.000 2.149 175 N HA -0.098 4.643 4.740 0.000 0.000 0.188 175 N C 2.030 177.640 175.510 0.167 0.000 1.019 175 N CA 1.634 54.780 53.050 0.160 0.000 0.857 175 N CB -0.888 37.717 38.487 0.196 0.000 0.997 175 N HN 0.691 nan 8.380 nan 0.000 0.426 176 S N 0.495 116.265 115.700 0.117 0.000 2.399 176 S HA -0.050 4.420 4.470 0.000 0.000 0.231 176 S C 1.720 176.359 174.600 0.065 0.000 1.022 176 S CA 0.799 59.045 58.200 0.078 0.000 0.983 176 S CB -0.099 63.112 63.200 0.020 0.000 0.803 176 S HN 0.237 nan 8.310 nan 0.000 0.480 177 K N 0.071 120.534 120.400 0.106 0.000 2.057 177 K HA 0.041 4.361 4.320 0.000 0.000 0.206 177 K C 1.857 178.498 176.600 0.067 0.000 1.050 177 K CA 1.443 57.812 56.287 0.137 0.000 0.935 177 K CB -0.406 32.238 32.500 0.240 0.000 0.715 177 K HN 0.442 nan 8.250 nan 0.000 0.439 178 F N 1.818 121.650 119.950 -0.197 0.000 2.134 178 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 178 F C 2.153 177.734 175.800 -0.366 0.000 1.097 178 F CA 1.299 58.896 58.000 -0.672 0.000 1.264 178 F CB -0.431 38.167 39.000 -0.671 0.000 1.001 178 F HN -0.028 nan 8.300 nan 0.000 0.479 179 A N 0.628 123.319 122.820 -0.215 0.000 1.908 179 A HA -0.164 4.157 4.320 0.000 0.000 0.218 179 A C 2.288 179.716 177.584 -0.260 0.000 1.181 179 A CA 1.919 53.806 52.037 -0.250 0.000 0.627 179 A CB -1.245 17.737 19.000 -0.030 0.000 0.818 179 A HN 0.508 nan 8.150 nan 0.000 0.445 180 L N 0.357 121.483 121.223 -0.162 0.000 2.217 180 L HA -0.126 4.214 4.340 0.000 0.000 0.211 180 L C 2.879 179.660 176.870 -0.148 0.000 1.107 180 L CA 1.245 56.018 54.840 -0.111 0.000 0.783 180 L CB -0.313 41.723 42.059 -0.039 0.000 0.919 180 L HN 0.619 nan 8.230 nan 0.000 0.442 181 S N -0.288 115.273 115.700 -0.231 0.000 2.447 181 S HA -0.082 4.388 4.470 0.000 0.000 0.233 181 S C 1.752 176.180 174.600 -0.286 0.000 1.006 181 S CA 0.770 58.839 58.200 -0.218 0.000 0.957 181 S CB -0.203 62.872 63.200 -0.209 0.000 0.773 181 S HN 0.430 nan 8.310 nan 0.000 0.507 182 L N -0.216 120.762 121.223 -0.409 0.000 2.316 182 L HA 0.406 4.747 4.340 0.000 0.000 0.207 182 L C 1.640 178.378 176.870 -0.220 0.000 1.070 182 L CA 0.633 55.259 54.840 -0.357 0.000 0.820 182 L CB -0.008 41.751 42.059 -0.499 0.000 0.992 182 L HN 0.302 nan 8.230 nan 0.000 0.466 183 E N 0.559 120.646 120.200 -0.189 0.000 4.052 183 E HA 0.142 4.492 4.350 0.000 0.000 0.219 183 E C -1.858 174.691 176.600 -0.084 0.000 1.166 183 E CA -1.294 55.034 56.400 -0.120 0.000 1.338 183 E CB 1.013 30.647 29.700 -0.110 0.000 1.212 183 E HN 0.074 nan 8.360 nan 0.000 0.432 184 P HA -0.096 nan 4.420 nan 0.000 0.226 184 P C 0.206 177.486 177.300 -0.032 0.000 1.153 184 P CA 0.863 63.934 63.100 -0.049 0.000 0.777 184 P CB 0.119 31.793 31.700 -0.043 0.000 0.794 185 N N -0.417 118.262 118.700 -0.034 0.000 2.322 185 N HA -0.013 4.727 4.740 0.000 0.000 0.194 185 N C 0.514 176.012 175.510 -0.021 0.000 1.126 185 N CA -0.244 52.791 53.050 -0.024 0.000 0.845 185 N CB -0.329 38.143 38.487 -0.025 0.000 0.976 185 N HN 0.016 nan 8.380 nan 0.000 0.475 186 N N 1.711 120.398 118.700 -0.023 0.000 2.415 186 N HA 0.027 4.767 4.740 0.000 0.000 0.246 186 N C 0.310 175.819 175.510 -0.002 0.000 1.078 186 N CA 0.265 53.306 53.050 -0.016 0.000 0.942 186 N CB 0.683 39.157 38.487 -0.021 0.000 1.140 186 N HN 0.169 nan 8.380 nan 0.000 0.501 187 E N 2.048 122.248 120.200 0.000 0.000 2.216 187 E HA -0.059 4.291 4.350 0.000 0.000 0.192 187 E C 1.394 178.007 176.600 0.021 0.000 0.988 187 E CA 0.600 57.006 56.400 0.009 0.000 0.834 187 E CB 0.393 30.095 29.700 0.004 0.000 0.772 187 E HN 0.430 nan 8.360 nan 0.000 0.479 188 V N 1.375 121.299 119.914 0.017 0.000 2.358 188 V HA -0.231 3.889 4.120 0.000 0.000 0.246 188 V C 2.254 178.390 176.094 0.071 0.000 1.047 188 V CA 1.278 63.593 62.300 0.025 0.000 1.035 188 V CB -0.346 31.475 31.823 -0.004 0.000 0.658 188 V HN 0.242 nan 8.190 nan 0.000 0.452 189 L N 0.134 121.396 121.223 0.064 0.000 2.046 189 L HA -0.205 4.135 4.340 0.000 0.000 0.208 189 L C 2.459 179.390 176.870 0.101 0.000 1.077 189 L CA 1.926 56.829 54.840 0.106 0.000 0.747 189 L CB -0.751 41.343 42.059 0.057 0.000 0.896 189 L HN 0.341 nan 8.230 nan 0.000 0.432 190 Q N -1.139 118.695 119.800 0.058 0.000 2.061 190 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 190 Q C 2.449 178.488 176.000 0.064 0.000 0.984 190 Q CA 2.120 57.950 55.803 0.046 0.000 0.846 190 Q CB -0.401 28.353 28.738 0.028 0.000 0.902 190 Q HN 0.629 nan 8.270 nan 0.000 0.421 191 S N -0.530 115.217 115.700 0.079 0.000 2.355 191 S HA -0.190 4.280 4.470 0.000 0.000 0.222 191 S C 1.821 176.515 174.600 0.156 0.000 1.031 191 S CA 1.009 59.264 58.200 0.092 0.000 0.993 191 S CB -0.361 62.881 63.200 0.070 0.000 0.859 191 S HN 0.493 nan 8.310 nan 0.000 0.453 192 Y N 2.293 122.616 120.300 0.039 0.000 2.145 192 Y HA -0.013 4.537 4.550 0.000 0.000 0.286 192 Y C 2.460 178.420 175.900 0.101 0.000 1.145 192 Y CA 1.172 59.313 58.100 0.068 0.000 1.148 192 Y CB -1.178 37.309 38.460 0.044 0.000 0.981 192 Y HN 0.297 nan 8.280 nan 0.000 0.507 193 A N 0.393 123.199 122.820 -0.024 0.000 1.940 193 A HA -0.130 4.190 4.320 0.000 0.000 0.219 193 A C 2.471 180.013 177.584 -0.070 0.000 1.176 193 A CA 2.102 54.076 52.037 -0.104 0.000 0.631 193 A CB -1.481 17.510 19.000 -0.014 0.000 0.814 193 A HN 0.595 nan 8.150 nan 0.000 0.446 194 A N -1.099 121.722 122.820 0.002 0.000 1.902 194 A HA -0.171 4.149 4.320 0.000 0.000 0.217 194 A C 2.033 179.631 177.584 0.024 0.000 1.181 194 A CA 2.078 54.126 52.037 0.018 0.000 0.623 194 A CB -0.890 18.137 19.000 0.046 0.000 0.818 194 A HN 0.731 nan 8.150 nan 0.000 0.443 195 H N -0.419 118.625 119.070 -0.044 0.000 2.353 195 H HA -0.080 4.476 4.556 0.000 0.000 0.300 195 H C 1.873 177.151 175.328 -0.083 0.000 1.090 195 H CA 1.875 57.904 56.048 -0.031 0.000 1.327 195 H CB -0.208 29.574 29.762 0.034 0.000 1.383 195 H HN 0.129 nan 8.280 nan 0.000 0.508 196 V N 0.509 120.316 119.914 -0.178 0.000 2.287 196 V HA -0.301 3.819 4.120 0.000 0.000 0.248 196 V C 2.696 178.702 176.094 -0.147 0.000 1.053 196 V CA 1.790 63.950 62.300 -0.233 0.000 1.027 196 V CB -1.252 30.357 31.823 -0.357 0.000 0.646 196 V HN 0.696 nan 8.190 nan 0.000 0.447 197 A N -0.533 122.222 122.820 -0.107 0.000 1.908 197 A HA -0.265 4.055 4.320 0.000 0.000 0.218 197 A C 2.154 179.693 177.584 -0.074 0.000 1.181 197 A CA 2.002 54.000 52.037 -0.065 0.000 0.627 197 A CB -0.492 18.485 19.000 -0.038 0.000 0.818 197 A HN 0.648 nan 8.150 nan 0.000 0.445 198 E N -0.240 119.897 120.200 -0.105 0.000 2.051 198 E HA -0.161 4.189 4.350 0.000 0.000 0.192 198 E C 1.992 178.511 176.600 -0.135 0.000 0.991 198 E CA 1.195 57.527 56.400 -0.114 0.000 0.799 198 E CB -0.309 29.306 29.700 -0.141 0.000 0.748 198 E HN 0.626 nan 8.360 nan 0.000 0.449 199 L N 0.656 121.756 121.223 -0.204 0.000 2.017 199 L HA -0.190 4.150 4.340 0.000 0.000 0.208 199 L C 2.547 179.377 176.870 -0.066 0.000 1.073 199 L CA 0.973 55.723 54.840 -0.150 0.000 0.745 199 L CB -0.302 41.661 42.059 -0.160 0.000 0.894 199 L HN 0.052 nan 8.230 nan 0.000 0.432 200 R N -0.011 120.457 120.500 -0.054 0.000 2.148 200 R HA -0.090 4.250 4.340 0.000 0.000 0.227 200 R C 2.493 178.785 176.300 -0.014 0.000 1.103 200 R CA 1.465 57.555 56.100 -0.017 0.000 0.983 200 R CB -1.107 29.189 30.300 -0.008 0.000 0.874 200 R HN 0.524 nan 8.270 nan 0.000 0.451 201 S N 1.441 117.125 115.700 -0.026 0.000 2.419 201 S HA -0.130 4.340 4.470 0.000 0.000 0.233 201 S C 1.428 176.021 174.600 -0.012 0.000 1.016 201 S CA 1.093 59.283 58.200 -0.017 0.000 0.974 201 S CB -0.123 63.065 63.200 -0.020 0.000 0.786 201 S HN 0.500 nan 8.310 nan 0.000 0.492 202 K N 0.740 121.130 120.400 -0.017 0.000 2.498 202 K HA 0.366 4.686 4.320 0.000 0.000 0.207 202 K C -0.244 176.357 176.600 0.002 0.000 1.033 202 K CA -0.495 55.787 56.287 -0.008 0.000 1.138 202 K CB -0.155 32.338 32.500 -0.012 0.000 0.860 202 K HN 0.193 nan 8.250 nan 0.000 0.490 203 K N 1.054 121.458 120.400 0.006 0.000 3.129 203 K HA -0.152 4.168 4.320 0.000 0.000 0.273 203 K C -0.675 175.945 176.600 0.034 0.000 1.123 203 K CA 0.448 56.747 56.287 0.021 0.000 0.800 203 K CB -1.663 30.849 32.500 0.020 0.000 1.238 203 K HN 0.345 nan 8.250 nan 0.000 0.492 204 L N 0.199 121.437 121.223 0.026 0.000 2.344 204 L HA 0.475 4.815 4.340 0.000 0.000 0.272 204 L C -1.976 174.932 176.870 0.064 0.000 1.035 204 L CA -2.531 52.332 54.840 0.038 0.000 0.807 204 L CB 0.904 42.973 42.059 0.015 0.000 1.237 204 L HN -0.210 nan 8.230 nan 0.000 0.442 205 P HA 0.042 nan 4.420 nan 0.000 0.270 205 P C 0.250 177.605 177.300 0.090 0.000 1.223 205 P CA -0.202 62.973 63.100 0.124 0.000 0.785 205 P CB 0.537 32.243 31.700 0.010 0.000 0.923 206 T N -2.293 112.340 114.554 0.132 0.000 3.069 206 T HA 0.257 4.607 4.350 0.000 0.000 0.252 206 T C 0.586 175.371 174.700 0.142 0.000 1.053 206 T CA 0.130 62.309 62.100 0.132 0.000 0.964 206 T CB -0.188 68.755 68.868 0.126 0.000 1.005 206 T HN 0.077 nan 8.240 nan 0.000 0.532 207 I N 3.439 124.058 120.570 0.083 0.000 2.441 207 I HA 0.510 4.680 4.170 0.000 0.000 0.295 207 I C -2.372 173.694 176.117 -0.084 0.000 0.994 207 I CA -3.208 58.098 61.300 0.009 0.000 1.144 207 I CB 1.480 39.529 38.000 0.082 0.000 1.314 207 I HN 0.002 nan 8.210 nan 0.000 0.445 208 P HA 0.223 nan 4.420 nan 0.000 0.276 208 P C -0.184 176.986 177.300 -0.217 0.000 1.244 208 P CA -0.098 62.709 63.100 -0.488 0.000 0.801 208 P CB 1.531 32.609 31.700 -1.036 0.000 1.006 209 T N -0.249 114.196 114.554 -0.182 0.000 2.893 209 T HA 0.605 4.955 4.350 0.000 0.000 0.281 209 T C -0.248 174.344 174.700 -0.180 0.000 1.027 209 T CA -0.160 61.872 62.100 -0.113 0.000 0.953 209 T CB 0.429 69.283 68.868 -0.024 0.000 1.434 209 T HN 0.680 nan 8.240 nan 0.000 0.597 210 T N -1.472 112.987 114.554 -0.159 0.000 2.901 210 T HA 0.495 4.845 4.350 0.000 0.000 0.293 210 T C 1.181 175.808 174.700 -0.122 0.000 1.084 210 T CA -0.583 61.432 62.100 -0.142 0.000 1.008 210 T CB 1.042 69.833 68.868 -0.128 0.000 1.170 210 T HN 0.220 nan 8.240 nan 0.000 0.509 211 V N 1.322 121.174 119.914 -0.103 0.000 2.332 211 V HA -0.159 3.961 4.120 0.000 0.000 0.248 211 V C 2.850 178.891 176.094 -0.088 0.000 1.055 211 V CA 2.407 64.653 62.300 -0.091 0.000 1.038 211 V CB -0.817 30.954 31.823 -0.088 0.000 0.651 211 V HN 1.032 nan 8.190 nan 0.000 0.450 212 K N -0.667 119.678 120.400 -0.091 0.000 2.032 212 K HA -0.263 4.057 4.320 0.000 0.000 0.209 212 K C 2.202 178.735 176.600 -0.111 0.000 1.048 212 K CA 2.187 58.421 56.287 -0.089 0.000 0.927 212 K CB -0.240 32.209 32.500 -0.085 0.000 0.712 212 K HN 0.305 nan 8.250 nan 0.000 0.441 213 M N 1.428 120.934 119.600 -0.156 0.000 2.117 213 M HA -0.144 4.337 4.480 0.000 0.000 0.262 213 M C 1.623 177.817 176.300 -0.176 0.000 1.065 213 M CA 1.701 56.862 55.300 -0.231 0.000 1.114 213 M CB -0.091 32.271 32.600 -0.397 0.000 1.361 213 M HN 0.120 nan 8.290 nan 0.000 0.408 214 E N 0.022 120.149 120.200 -0.121 0.000 2.106 214 E HA -0.163 4.187 4.350 0.000 0.000 0.192 214 E C 2.065 178.647 176.600 -0.030 0.000 0.984 214 E CA 1.118 57.488 56.400 -0.050 0.000 0.806 214 E CB -0.413 29.273 29.700 -0.024 0.000 0.750 214 E HN 0.572 nan 8.360 nan 0.000 0.458 215 K N 0.708 121.080 120.400 -0.046 0.000 2.113 215 K HA -0.112 4.208 4.320 0.000 0.000 0.208 215 K C 2.048 178.628 176.600 -0.034 0.000 1.047 215 K CA 1.423 57.688 56.287 -0.036 0.000 0.928 215 K CB -0.111 32.362 32.500 -0.045 0.000 0.716 215 K HN 0.058 nan 8.250 nan 0.000 0.446 216 A N -0.208 122.582 122.820 -0.049 0.000 2.016 216 A HA -0.076 4.244 4.320 0.000 0.000 0.217 216 A C 1.899 179.467 177.584 -0.027 0.000 1.162 216 A CA 1.063 53.074 52.037 -0.044 0.000 0.662 216 A CB -0.071 18.892 19.000 -0.062 0.000 0.812 216 A HN 0.413 nan 8.150 nan 0.000 0.450 217 C N -1.409 117.881 119.300 -0.017 0.000 3.637 217 C HA 0.260 4.721 4.460 0.000 0.000 0.439 217 C C 0.723 175.745 174.990 0.055 0.000 1.443 217 C CA -0.701 58.333 59.018 0.028 0.000 2.037 217 C CB -0.702 27.078 27.740 0.067 0.000 2.957 217 C HN 0.573 nan 8.230 nan 0.000 0.669 218 N N 2.647 121.384 118.700 0.062 0.000 2.408 218 N HA 0.153 4.894 4.740 0.000 0.000 0.257 218 N C -1.517 174.037 175.510 0.073 0.000 1.064 218 N CA -1.538 51.583 53.050 0.119 0.000 0.952 218 N CB 1.588 40.163 38.487 0.146 0.000 1.093 218 N HN 0.180 nan 8.380 nan 0.000 0.490 219 P HA -0.113 nan 4.420 nan 0.000 0.219 219 P C 1.024 178.204 177.300 -0.200 0.000 1.146 219 P CA 1.193 64.201 63.100 -0.154 0.000 0.808 219 P CB -0.015 31.508 31.700 -0.296 0.000 0.779 220 F N -0.549 119.431 119.950 0.049 0.000 2.407 220 F HA 0.003 4.530 4.527 0.000 0.000 0.299 220 F C 2.222 178.024 175.800 0.003 0.000 1.097 220 F CA 0.876 58.893 58.000 0.028 0.000 1.422 220 F CB -0.867 38.148 39.000 0.026 0.000 1.067 220 F HN -0.199 nan 8.300 nan 0.000 0.539 221 L N -0.617 120.681 121.223 0.124 0.000 2.607 221 L HA 0.154 4.494 4.340 0.000 0.000 0.228 221 L C 0.846 177.725 176.870 0.014 0.000 1.123 221 L CA 0.399 55.274 54.840 0.058 0.000 0.890 221 L CB -0.082 42.002 42.059 0.041 0.000 1.103 221 L HN -0.018 nan 8.230 nan 0.000 0.468 222 R N -1.115 119.381 120.500 -0.007 0.000 2.668 222 R HA 0.090 4.431 4.340 0.000 0.000 0.435 222 R C 1.542 177.813 176.300 -0.050 0.000 1.059 222 R CA 0.147 56.228 56.100 -0.032 0.000 1.073 222 R CB 0.592 30.867 30.300 -0.042 0.000 1.401 222 R HN 0.138 nan 8.270 nan 0.000 0.590 223 S N -0.461 115.215 115.700 -0.040 0.000 2.555 223 S HA -0.114 4.356 4.470 0.000 0.000 0.230 223 S C 1.691 176.269 174.600 -0.036 0.000 0.978 223 S CA 0.995 59.167 58.200 -0.047 0.000 0.934 223 S CB 0.061 63.247 63.200 -0.022 0.000 0.766 223 S HN 0.273 nan 8.310 nan 0.000 0.533 224 S N 0.875 116.557 115.700 -0.030 0.000 2.556 224 S HA 0.148 4.618 4.470 0.000 0.000 0.216 224 S C 0.514 175.095 174.600 -0.032 0.000 0.970 224 S CA -0.611 57.573 58.200 -0.026 0.000 0.912 224 S CB -0.701 62.487 63.200 -0.019 0.000 0.790 224 S HN 0.574 nan 8.310 nan 0.000 0.504 225 N N 1.830 120.505 118.700 -0.041 0.000 2.454 225 N HA 0.007 4.747 4.740 0.000 0.000 0.260 225 N C 0.504 175.986 175.510 -0.046 0.000 1.218 225 N CA 0.593 53.616 53.050 -0.045 0.000 0.904 225 N CB 0.876 39.329 38.487 -0.057 0.000 1.065 225 N HN 0.184 nan 8.380 nan 0.000 0.462 226 T N 2.706 117.236 114.554 -0.039 0.000 2.746 226 T HA -0.125 4.225 4.350 0.000 0.000 0.267 226 T C 0.939 175.613 174.700 -0.044 0.000 1.039 226 T CA 1.143 63.221 62.100 -0.036 0.000 1.142 226 T CB -0.013 68.837 68.868 -0.030 0.000 0.866 226 T HN 0.587 nan 8.240 nan 0.000 0.444 227 D N 0.843 121.212 120.400 -0.052 0.000 2.123 227 D HA 0.027 4.668 4.640 0.000 0.000 0.200 227 D C 2.170 178.422 176.300 -0.080 0.000 0.976 227 D CA 0.782 54.745 54.000 -0.060 0.000 0.831 227 D CB -0.159 40.603 40.800 -0.063 0.000 0.974 227 D HN 0.362 nan 8.370 nan 0.000 0.469 228 I N 1.107 121.620 120.570 -0.094 0.000 2.226 228 I HA -0.241 3.929 4.170 0.000 0.000 0.245 228 I C 2.653 178.713 176.117 -0.094 0.000 1.100 228 I CA 1.034 62.260 61.300 -0.123 0.000 1.374 228 I CB -0.144 37.774 38.000 -0.138 0.000 1.057 228 I HN -0.100 nan 8.210 nan 0.000 0.413 229 R N 0.212 120.672 120.500 -0.067 0.000 2.075 229 R HA -0.155 4.185 4.340 0.000 0.000 0.232 229 R C 2.437 178.713 176.300 -0.040 0.000 1.126 229 R CA 1.157 57.228 56.100 -0.048 0.000 0.963 229 R CB -0.376 29.902 30.300 -0.036 0.000 0.858 229 R HN 0.333 nan 8.270 nan 0.000 0.435 230 R N 0.725 121.200 120.500 -0.042 0.000 2.075 230 R HA -0.085 4.255 4.340 0.000 0.000 0.232 230 R C 2.155 178.434 176.300 -0.037 0.000 1.126 230 R CA 1.425 57.505 56.100 -0.034 0.000 0.963 230 R CB -0.211 30.070 30.300 -0.032 0.000 0.858 230 R HN 0.191 nan 8.270 nan 0.000 0.435 231 A N 0.606 123.393 122.820 -0.055 0.000 1.978 231 A HA -0.095 4.225 4.320 0.000 0.000 0.220 231 A C 1.819 179.378 177.584 -0.042 0.000 1.170 231 A CA 1.155 53.155 52.037 -0.061 0.000 0.636 231 A CB -0.211 18.724 19.000 -0.108 0.000 0.810 231 A HN 0.373 nan 8.150 nan 0.000 0.448 232 L N -2.309 118.891 121.223 -0.038 0.000 2.769 232 L HA 0.262 4.602 4.340 0.000 0.000 0.240 232 L C 0.995 177.865 176.870 -0.000 0.000 1.163 232 L CA -0.106 54.728 54.840 -0.010 0.000 0.962 232 L CB 0.079 42.135 42.059 -0.006 0.000 1.258 232 L HN 0.487 nan 8.230 nan 0.000 0.513 233 R N 1.657 122.153 120.500 -0.007 0.000 3.322 233 R HA -0.191 4.150 4.340 0.000 0.000 0.253 233 R C -0.467 175.833 176.300 -0.002 0.000 0.987 233 R CA 0.205 56.303 56.100 -0.003 0.000 0.666 233 R CB -1.526 28.776 30.300 0.004 0.000 1.072 233 R HN 0.350 nan 8.270 nan 0.000 0.447 234 I N 1.993 122.558 120.570 -0.008 0.000 2.352 234 I HA 0.220 4.390 4.170 0.000 0.000 0.290 234 I C -1.593 174.519 176.117 -0.007 0.000 1.036 234 I CA -2.257 59.040 61.300 -0.005 0.000 1.336 234 I CB 0.967 38.960 38.000 -0.012 0.000 1.407 234 I HN 0.069 nan 8.210 nan 0.000 0.497 235 P HA -0.010 nan 4.420 nan 0.000 0.265 235 P C 0.425 177.722 177.300 -0.006 0.000 1.187 235 P CA 0.065 63.163 63.100 -0.004 0.000 0.766 235 P CB 0.537 32.236 31.700 -0.001 0.000 0.820 236 E N 2.204 122.400 120.200 -0.008 0.000 2.171 236 E HA -0.236 4.114 4.350 0.000 0.000 0.197 236 E C 1.702 178.298 176.600 -0.007 0.000 0.997 236 E CA 1.544 57.939 56.400 -0.009 0.000 0.810 236 E CB -0.240 29.455 29.700 -0.009 0.000 0.738 236 E HN 0.519 nan 8.360 nan 0.000 0.467 237 A N 1.165 123.982 122.820 -0.005 0.000 2.168 237 A HA 0.185 4.505 4.320 0.000 0.000 0.215 237 A C 1.229 178.812 177.584 -0.002 0.000 1.152 237 A CA 0.548 52.583 52.037 -0.003 0.000 0.716 237 A CB -0.136 18.863 19.000 -0.002 0.000 0.794 237 A HN 0.214 nan 8.150 nan 0.000 0.465 238 A N 1.309 124.128 122.820 -0.002 0.000 2.462 238 A HA 0.430 4.750 4.320 0.000 0.000 0.243 238 A C 0.240 177.824 177.584 -0.000 0.000 1.076 238 A CA 0.039 52.076 52.037 0.001 0.000 0.773 238 A CB -0.024 18.977 19.000 0.002 0.000 1.010 238 A HN 0.588 nan 8.150 nan 0.000 0.493 239 D N 0.913 121.314 120.400 0.002 0.000 2.433 239 D HA 0.131 4.772 4.640 0.000 0.000 0.255 239 D C 0.737 177.039 176.300 0.004 0.000 1.226 239 D CA -0.173 53.828 54.000 0.001 0.000 1.015 239 D CB 0.262 41.063 40.800 0.002 0.000 1.091 239 D HN 0.568 nan 8.370 nan 0.000 0.527 240 E N -0.577 119.625 120.200 0.004 0.000 2.110 240 E HA -0.167 4.183 4.350 0.000 0.000 0.193 240 E C 1.934 178.544 176.600 0.017 0.000 0.988 240 E CA 1.237 57.641 56.400 0.007 0.000 0.804 240 E CB -0.221 29.482 29.700 0.005 0.000 0.745 240 E HN 0.587 nan 8.360 nan 0.000 0.458 241 A N 1.646 124.476 122.820 0.016 0.000 1.898 241 A HA -0.210 4.110 4.320 0.000 0.000 0.216 241 A C 1.954 179.553 177.584 0.026 0.000 1.181 241 A CA 1.330 53.380 52.037 0.021 0.000 0.620 241 A CB -0.360 18.648 19.000 0.013 0.000 0.819 241 A HN 0.146 nan 8.150 nan 0.000 0.442 242 E N -0.131 120.081 120.200 0.019 0.000 2.077 242 E HA -0.108 4.242 4.350 0.000 0.000 0.193 242 E C 2.316 178.930 176.600 0.024 0.000 0.989 242 E CA 0.985 57.397 56.400 0.020 0.000 0.800 242 E CB -0.303 29.405 29.700 0.013 0.000 0.746 242 E HN 0.611 nan 8.360 nan 0.000 0.452 243 A N 1.383 124.214 122.820 0.019 0.000 1.877 243 A HA -0.183 4.137 4.320 0.000 0.000 0.216 243 A C 2.214 179.815 177.584 0.029 0.000 1.186 243 A CA 1.151 53.196 52.037 0.013 0.000 0.620 243 A CB -0.754 18.245 19.000 -0.001 0.000 0.822 243 A HN 0.278 nan 8.150 nan 0.000 0.443 244 L N -0.350 120.906 121.223 0.054 0.000 2.013 244 L HA -0.145 4.195 4.340 0.000 0.000 0.212 244 L C 2.498 179.456 176.870 0.146 0.000 1.073 244 L CA 1.956 56.870 54.840 0.125 0.000 0.753 244 L CB -0.628 41.519 42.059 0.145 0.000 0.890 244 L HN 0.396 nan 8.230 nan 0.000 0.432 245 G N -0.116 108.738 108.800 0.090 0.000 2.442 245 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 245 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 245 G C 1.501 176.446 174.900 0.075 0.000 1.141 245 G CA 1.234 46.379 45.100 0.075 0.000 0.763 245 G HN 0.483 nan 8.290 nan 0.000 0.554 246 I N 0.514 121.120 120.570 0.060 0.000 2.252 246 I HA -0.117 4.053 4.170 0.000 0.000 0.245 246 I C 2.636 178.796 176.117 0.072 0.000 1.102 246 I CA 0.744 62.076 61.300 0.054 0.000 1.385 246 I CB -0.215 37.806 38.000 0.035 0.000 1.064 246 I HN 0.143 nan 8.210 nan 0.000 0.414 247 I N 0.412 121.020 120.570 0.063 0.000 2.208 247 I HA -0.304 3.866 4.170 0.000 0.000 0.245 247 I C 2.751 178.953 176.117 0.141 0.000 1.097 247 I CA 1.242 62.570 61.300 0.047 0.000 1.363 247 I CB -0.375 37.514 38.000 -0.185 0.000 1.051 247 I HN 0.181 nan 8.210 nan 0.000 0.413 248 R N 1.612 122.278 120.500 0.276 0.000 2.075 248 R HA -0.121 4.219 4.340 0.000 0.000 0.232 248 R C 2.101 178.450 176.300 0.082 0.000 1.126 248 R CA 1.631 57.905 56.100 0.290 0.000 0.963 248 R CB -0.258 30.161 30.300 0.200 0.000 0.858 248 R HN 0.224 nan 8.270 nan 0.000 0.435 249 K N -0.440 120.000 120.400 0.066 0.000 2.097 249 K HA -0.015 4.305 4.320 0.000 0.000 0.205 249 K C 2.027 178.643 176.600 0.028 0.000 1.050 249 K CA 1.262 57.569 56.287 0.034 0.000 0.938 249 K CB -0.172 32.353 32.500 0.041 0.000 0.718 249 K HN 0.255 nan 8.250 nan 0.000 0.442 250 A N 1.838 124.692 122.820 0.056 0.000 1.902 250 A HA -0.227 4.094 4.320 0.000 0.000 0.217 250 A C 2.050 179.603 177.584 -0.053 0.000 1.181 250 A CA 1.701 53.798 52.037 0.101 0.000 0.623 250 A CB -0.362 18.778 19.000 0.233 0.000 0.818 250 A HN 0.209 nan 8.150 nan 0.000 0.443 251 K N -0.604 119.555 120.400 -0.401 0.000 2.057 251 K HA -0.189 4.131 4.320 0.000 0.000 0.207 251 K C 1.384 177.786 176.600 -0.331 0.000 1.049 251 K CA 1.587 57.318 56.287 -0.927 0.000 0.931 251 K CB -0.201 31.720 32.500 -0.964 0.000 0.714 251 K HN 0.352 nan 8.250 nan 0.000 0.440 252 D N 0.781 121.087 120.400 -0.156 0.000 2.149 252 D HA -0.169 4.472 4.640 0.000 0.000 0.198 252 D C 1.062 177.349 176.300 -0.021 0.000 0.990 252 D CA 1.318 55.273 54.000 -0.074 0.000 0.839 252 D CB -0.168 40.609 40.800 -0.039 0.000 0.948 252 D HN 0.269 nan 8.370 nan 0.000 0.460 253 D N -1.412 118.997 120.400 0.015 0.000 2.358 253 D HA 0.026 4.666 4.640 0.000 0.000 0.224 253 D C -0.022 176.344 176.300 0.110 0.000 1.123 253 D CA -0.408 53.623 54.000 0.052 0.000 0.833 253 D CB -0.096 40.735 40.800 0.052 0.000 0.946 253 D HN -0.065 nan 8.370 nan 0.000 0.505 254 F N 0.000 119.922 119.950 -0.047 0.000 2.286 254 F HA 0.000 4.527 4.527 0.000 0.000 0.279 254 F CA 0.000 58.011 58.000 0.018 0.000 1.383 254 F CB 0.000 39.016 39.000 0.027 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574