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 3dp9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIGIIGAMQQ EVAILKDLIE DVQEVNQAGC TFYSGQIQGV DVVLLQSGIG DATA SEQUENCE KVSAALGTAL LISQYAPDVV INTGSAGGFD ASLNVGDVVI SSEVRHHDAD DATA SEQUENCE VTAFGYEIGQ MAGQPAAFKA DEKLMTVAEQ ALAQLPNTHA VRGLICTGDA DATA SEQUENCE FVCTAERQQF IRQHFPSVVA VEMEASAIAQ TCHQFKVPFV VVRAISDVAD DATA SEQUENCE KESPLSFEEF LPLAAKSSSA MVLKMVELL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.024 0.000 0.988 2 K CA 0.000 56.304 56.287 0.029 0.000 0.838 2 K CB 0.000 32.524 32.500 0.040 0.000 1.064 3 I N 3.257 123.840 120.570 0.020 0.000 2.330 3 I HA 0.309 3.812 4.170 -1.111 0.000 0.289 3 I C 0.842 176.966 176.117 0.011 0.000 1.001 3 I CA -0.400 60.910 61.300 0.016 0.000 1.193 3 I CB 0.782 38.790 38.000 0.013 0.000 1.345 3 I HN 0.717 nan 8.210 nan 0.000 0.461 4 G N 7.420 116.227 108.800 0.012 0.000 2.349 4 G HA2 0.590 3.884 3.960 -1.111 0.000 0.281 4 G HA3 0.590 3.884 3.960 -1.111 0.000 0.281 4 G C -0.403 174.499 174.900 0.003 0.000 1.182 4 G CA -0.291 44.809 45.100 -0.000 0.000 0.899 4 G HN 0.565 nan 8.290 nan 0.000 0.455 5 I N 2.655 123.220 120.570 -0.008 0.000 2.466 5 I HA 0.397 3.901 4.170 -1.111 0.000 0.289 5 I C -0.472 175.633 176.117 -0.020 0.000 1.026 5 I CA -0.604 60.693 61.300 -0.004 0.000 1.078 5 I CB 2.113 40.113 38.000 -0.000 0.000 1.249 5 I HN 0.241 nan 8.210 nan 0.000 0.429 6 I N 5.002 125.562 120.570 -0.017 0.000 2.498 6 I HA 0.704 4.207 4.170 -1.111 0.000 0.290 6 I C 0.089 176.193 176.117 -0.022 0.000 1.032 6 I CA -0.498 60.779 61.300 -0.037 0.000 1.073 6 I CB 2.163 40.136 38.000 -0.045 0.000 1.251 6 I HN 0.630 nan 8.210 nan 0.000 0.426 7 G N 2.608 111.392 108.800 -0.027 0.000 2.667 7 G HA2 0.596 3.889 3.960 -1.111 0.000 0.298 7 G HA3 0.596 3.889 3.960 -1.111 0.000 0.298 7 G C 0.107 175.000 174.900 -0.013 0.000 1.377 7 G CA -0.116 44.980 45.100 -0.006 0.000 0.964 7 G HN 0.708 nan 8.290 nan 0.000 0.493 8 A N 1.425 124.250 122.820 0.008 0.000 1.874 8 A HA 0.351 4.004 4.320 -1.111 0.000 0.214 8 A C 1.316 178.911 177.584 0.019 0.000 1.189 8 A CA 0.803 52.845 52.037 0.008 0.000 0.615 8 A CB -0.281 18.736 19.000 0.028 0.000 0.830 8 A HN 0.598 nan 8.150 nan 0.000 0.443 9 M N -1.164 118.462 119.600 0.043 0.000 2.409 9 M HA 0.270 4.083 4.480 -1.111 0.000 0.329 9 M C 0.858 177.176 176.300 0.031 0.000 1.180 9 M CA -0.510 54.818 55.300 0.047 0.000 1.053 9 M CB 1.468 34.118 32.600 0.083 0.000 1.586 9 M HN 0.281 nan 8.290 nan 0.000 0.461 10 Q N 1.432 121.248 119.800 0.026 0.000 2.112 10 Q HA -0.241 3.432 4.340 -1.111 0.000 0.206 10 Q C 1.593 177.594 176.000 0.001 0.000 0.987 10 Q CA 2.366 58.180 55.803 0.019 0.000 0.858 10 Q CB -0.011 28.738 28.738 0.018 0.000 0.905 10 Q HN 0.703 nan 8.270 nan 0.000 0.420 11 Q N -0.010 119.789 119.800 -0.001 0.000 2.170 11 Q HA -0.154 3.519 4.340 -1.111 0.000 0.203 11 Q C 1.706 177.699 176.000 -0.011 0.000 0.976 11 Q CA 1.733 57.526 55.803 -0.017 0.000 0.858 11 Q CB -0.014 28.703 28.738 -0.034 0.000 0.907 11 Q HN 0.527 nan 8.270 nan 0.000 0.433 12 E N -0.421 119.784 120.200 0.010 0.000 2.358 12 E HA -0.069 3.614 4.350 -1.111 0.000 0.195 12 E C 1.284 177.884 176.600 0.000 0.000 1.010 12 E CA 1.044 57.454 56.400 0.016 0.000 0.856 12 E CB 0.365 30.090 29.700 0.042 0.000 0.795 12 E HN 0.381 nan 8.360 nan 0.000 0.504 13 V N -4.163 115.744 119.914 -0.011 0.000 3.556 13 V HA 0.408 3.861 4.120 -1.111 0.000 0.287 13 V C 1.805 177.850 176.094 -0.081 0.000 1.422 13 V CA 0.412 62.694 62.300 -0.031 0.000 1.038 13 V CB 0.557 32.379 31.823 -0.001 0.000 0.850 13 V HN 0.108 nan 8.190 nan 0.000 0.437 14 A N 1.556 124.333 122.820 -0.072 0.000 1.898 14 A HA 0.015 3.668 4.320 -1.111 0.000 0.216 14 A C 2.032 179.559 177.584 -0.096 0.000 1.181 14 A CA 2.170 54.149 52.037 -0.097 0.000 0.620 14 A CB -0.555 18.406 19.000 -0.065 0.000 0.819 14 A HN 0.545 nan 8.150 nan 0.000 0.442 15 I N -0.526 120.004 120.570 -0.065 0.000 2.394 15 I HA -0.209 3.294 4.170 -1.111 0.000 0.251 15 I C 2.201 178.282 176.117 -0.060 0.000 1.136 15 I CA 0.904 62.172 61.300 -0.054 0.000 1.425 15 I CB -0.199 37.781 38.000 -0.033 0.000 1.079 15 I HN 0.255 nan 8.210 nan 0.000 0.425 16 L N 0.305 121.488 121.223 -0.067 0.000 2.162 16 L HA -0.107 3.567 4.340 -1.111 0.000 0.205 16 L C 2.589 179.396 176.870 -0.106 0.000 1.086 16 L CA 0.862 55.663 54.840 -0.066 0.000 0.778 16 L CB -0.560 41.471 42.059 -0.047 0.000 0.928 16 L HN 0.164 nan 8.230 nan 0.000 0.446 17 K N 0.365 120.658 120.400 -0.179 0.000 2.032 17 K HA -0.223 3.430 4.320 -1.111 0.000 0.209 17 K C 0.769 177.235 176.600 -0.223 0.000 1.048 17 K CA 1.657 57.755 56.287 -0.316 0.000 0.927 17 K CB -0.078 32.089 32.500 -0.554 0.000 0.712 17 K HN 0.255 nan 8.250 nan 0.000 0.441 18 D N 0.641 120.946 120.400 -0.158 0.000 2.519 18 D HA 0.063 4.036 4.640 -1.111 0.000 0.238 18 D C 0.764 177.023 176.300 -0.068 0.000 1.192 18 D CA 0.197 54.134 54.000 -0.104 0.000 0.835 18 D CB 0.338 41.086 40.800 -0.086 0.000 0.975 18 D HN 0.272 nan 8.370 nan 0.000 0.490 19 L N 0.199 121.383 121.223 -0.066 0.000 3.128 19 L HA 0.251 3.925 4.340 -1.111 0.000 0.277 19 L C 0.832 177.684 176.870 -0.031 0.000 1.171 19 L CA -0.021 54.794 54.840 -0.041 0.000 1.008 19 L CB 0.816 42.853 42.059 -0.037 0.000 1.442 19 L HN 0.007 nan 8.230 nan 0.000 0.584 20 I N -1.174 119.374 120.570 -0.036 0.000 2.532 20 I HA 0.350 3.853 4.170 -1.111 0.000 0.292 20 I C -0.356 175.758 176.117 -0.006 0.000 1.014 20 I CA -0.180 61.111 61.300 -0.015 0.000 1.340 20 I CB 1.133 39.130 38.000 -0.005 0.000 1.422 20 I HN 0.010 nan 8.210 nan 0.000 0.528 21 E N 3.185 123.388 120.200 0.006 0.000 2.235 21 E HA 0.302 3.985 4.350 -1.111 0.000 0.265 21 E C -0.980 175.634 176.600 0.022 0.000 0.940 21 E CA -0.713 55.693 56.400 0.011 0.000 0.819 21 E CB 0.788 30.493 29.700 0.008 0.000 1.206 21 E HN 0.641 nan 8.360 nan 0.000 0.409 22 D N 0.569 120.984 120.400 0.024 0.000 2.689 22 D HA -0.156 3.817 4.640 -1.111 0.000 0.237 22 D C -0.697 175.632 176.300 0.048 0.000 1.148 22 D CA 0.449 54.468 54.000 0.032 0.000 0.656 22 D CB -0.882 39.936 40.800 0.029 0.000 1.050 22 D HN 0.190 nan 8.370 nan 0.000 0.426 23 V N 1.157 121.103 119.914 0.054 0.000 2.529 23 V HA -0.041 3.413 4.120 -1.111 0.000 0.292 23 V C 0.301 176.457 176.094 0.102 0.000 1.028 23 V CA 0.529 62.882 62.300 0.088 0.000 1.074 23 V CB 1.196 33.074 31.823 0.091 0.000 0.958 23 V HN 0.066 nan 8.190 nan 0.000 0.481 24 Q N 5.765 125.638 119.800 0.121 0.000 2.456 24 Q HA 0.301 3.974 4.340 -1.111 0.000 0.252 24 Q C -0.326 175.747 176.000 0.120 0.000 1.042 24 Q CA -0.153 55.714 55.803 0.107 0.000 0.766 24 Q CB 1.417 30.210 28.738 0.093 0.000 1.196 24 Q HN 0.910 nan 8.270 nan 0.000 0.504 25 E N 2.041 122.309 120.200 0.114 0.000 2.217 25 E HA 0.269 3.952 4.350 -1.111 0.000 0.279 25 E C -0.987 175.617 176.600 0.006 0.000 1.068 25 E CA -0.278 56.145 56.400 0.039 0.000 0.882 25 E CB 0.637 30.392 29.700 0.093 0.000 1.039 25 E HN 0.161 nan 8.360 nan 0.000 0.418 26 V N 6.954 126.867 119.914 -0.003 0.000 2.340 26 V HA 0.184 3.637 4.120 -1.111 0.000 0.277 26 V C -0.482 175.683 176.094 0.118 0.000 1.017 26 V CA -0.969 61.373 62.300 0.069 0.000 0.820 26 V CB 0.828 32.721 31.823 0.116 0.000 1.028 26 V HN 0.728 nan 8.190 nan 0.000 0.436 27 N N 5.304 124.030 118.700 0.045 0.000 2.422 27 N HA 0.563 4.636 4.740 -1.111 0.000 0.266 27 N C -0.711 174.850 175.510 0.086 0.000 1.007 27 N CA -0.727 52.351 53.050 0.047 0.000 0.941 27 N CB 1.997 40.466 38.487 -0.031 0.000 1.115 27 N HN 0.795 nan 8.380 nan 0.000 0.492 28 Q N 0.427 120.317 119.800 0.149 0.000 2.315 28 Q HA 0.551 4.224 4.340 -1.111 0.000 0.273 28 Q C -0.565 175.507 176.000 0.119 0.000 1.053 28 Q CA -1.081 54.796 55.803 0.124 0.000 0.817 28 Q CB 1.986 30.800 28.738 0.126 0.000 1.326 28 Q HN 0.635 nan 8.270 nan 0.000 0.423 29 A N 1.503 124.365 122.820 0.069 0.000 2.783 29 A HA -0.065 3.588 4.320 -1.111 0.000 0.292 29 A C 1.243 178.848 177.584 0.034 0.000 1.495 29 A CA 1.501 53.570 52.037 0.053 0.000 0.787 29 A CB -2.388 16.654 19.000 0.069 0.000 1.017 29 A HN 2.501 nan 8.150 nan 0.000 0.516 30 G N -3.704 105.107 108.800 0.018 0.000 2.179 30 G HA2 -0.203 3.090 3.960 -1.111 0.000 0.260 30 G HA3 -0.203 3.090 3.960 -1.111 0.000 0.260 30 G C 0.545 175.421 174.900 -0.041 0.000 0.977 30 G CA 0.673 45.768 45.100 -0.007 0.000 0.641 30 G HN 1.778 nan 8.290 nan 0.000 0.533 31 C N 0.669 119.939 119.300 -0.050 0.000 2.365 31 C HA 0.830 4.623 4.460 -1.111 0.000 0.349 31 C C 0.557 175.415 174.990 -0.220 0.000 1.191 31 C CA -0.187 58.718 59.018 -0.189 0.000 2.114 31 C CB 1.471 29.037 27.740 -0.289 0.000 2.367 31 C HN 0.460 nan 8.230 nan 0.000 0.530 32 T N 2.080 116.399 114.554 -0.392 0.000 2.812 32 T HA 0.536 4.219 4.350 -1.111 0.000 0.282 32 T C -0.935 173.344 174.700 -0.701 0.000 0.990 32 T CA -0.039 61.795 62.100 -0.442 0.000 0.960 32 T CB 0.412 69.007 68.868 -0.454 0.000 0.948 32 T HN 0.352 nan 8.240 nan 0.000 0.438 33 F N 2.612 122.318 119.950 -0.407 0.000 2.411 33 F HA 0.499 4.362 4.527 -1.107 0.000 0.352 33 F C -0.418 175.124 175.800 -0.432 0.000 1.123 33 F CA -1.078 56.703 58.000 -0.365 0.000 1.044 33 F CB 0.886 39.729 39.000 -0.262 0.000 1.135 33 F HN 0.505 nan 8.300 nan 0.000 0.461 34 Y N 1.402 121.720 120.300 0.029 0.000 2.356 34 Y HA 0.473 4.354 4.550 -1.114 0.000 0.334 34 Y C 0.123 176.023 175.900 0.001 0.000 0.958 34 Y CA -0.988 57.124 58.100 0.020 0.000 1.196 34 Y CB 1.522 39.977 38.460 -0.009 0.000 1.137 34 Y HN 0.528 nan 8.280 nan 0.000 0.485 35 S N 1.495 117.287 115.700 0.154 0.000 2.503 35 S HA 0.996 4.799 4.470 -1.111 0.000 0.301 35 S C 0.051 174.711 174.600 0.100 0.000 1.087 35 S CA -0.092 58.170 58.200 0.104 0.000 1.042 35 S CB 2.217 65.492 63.200 0.125 0.000 1.043 35 S HN 1.075 nan 8.310 nan 0.000 0.489 36 G N 1.319 110.163 108.800 0.073 0.000 2.452 36 G HA2 0.352 3.645 3.960 -1.111 0.000 0.224 36 G HA3 0.352 3.645 3.960 -1.111 0.000 0.224 36 G C -2.149 172.775 174.900 0.039 0.000 1.208 36 G CA -0.735 44.398 45.100 0.056 0.000 0.946 36 G HN 0.735 nan 8.290 nan 0.000 0.481 37 Q N -0.527 119.291 119.800 0.029 0.000 2.356 37 Q HA 0.622 4.295 4.340 -1.111 0.000 0.270 37 Q C -1.552 174.455 176.000 0.011 0.000 1.058 37 Q CA -0.708 55.106 55.803 0.020 0.000 0.802 37 Q CB 3.066 31.815 28.738 0.018 0.000 1.303 37 Q HN 0.436 nan 8.270 nan 0.000 0.444 38 I N 3.058 123.633 120.570 0.008 0.000 2.388 38 I HA 0.075 3.578 4.170 -1.111 0.000 0.281 38 I C -0.429 175.689 176.117 0.003 0.000 1.046 38 I CA 0.403 61.704 61.300 0.002 0.000 1.187 38 I CB 0.337 38.336 38.000 -0.002 0.000 1.351 38 I HN 0.666 nan 8.210 nan 0.000 0.472 39 Q N 5.204 125.005 119.800 0.002 0.000 2.439 39 Q HA -0.242 3.432 4.340 -1.111 0.000 0.325 39 Q C 1.027 177.030 176.000 0.005 0.000 1.372 39 Q CA 0.786 56.590 55.803 0.002 0.000 0.909 39 Q CB -1.651 27.087 28.738 0.001 0.000 1.167 39 Q HN 1.226 nan 8.270 nan 0.000 0.418 40 G N -2.077 106.727 108.800 0.007 0.000 2.159 40 G HA2 -0.284 3.009 3.960 -1.111 0.000 0.256 40 G HA3 -0.284 3.009 3.960 -1.111 0.000 0.256 40 G C 0.094 175.000 174.900 0.010 0.000 0.977 40 G CA 0.030 45.135 45.100 0.008 0.000 0.652 40 G HN 0.446 nan 8.290 nan 0.000 0.531 41 V N 0.976 120.896 119.914 0.010 0.000 2.459 41 V HA 0.448 3.902 4.120 -1.111 0.000 0.295 41 V C -0.199 175.905 176.094 0.016 0.000 1.029 41 V CA -1.112 61.195 62.300 0.012 0.000 0.874 41 V CB 1.751 33.580 31.823 0.009 0.000 0.985 41 V HN 0.204 nan 8.190 nan 0.000 0.438 42 D N 3.787 124.199 120.400 0.020 0.000 2.382 42 D HA 0.326 4.299 4.640 -1.111 0.000 0.259 42 D C 0.062 176.377 176.300 0.026 0.000 1.224 42 D CA 0.463 54.479 54.000 0.027 0.000 0.894 42 D CB 1.052 41.871 40.800 0.031 0.000 1.127 42 D HN 0.519 nan 8.370 nan 0.000 0.487 43 V N 0.206 120.135 119.914 0.026 0.000 3.046 43 V HA 0.780 4.233 4.120 -1.111 0.000 0.316 43 V C -0.567 175.536 176.094 0.016 0.000 1.104 43 V CA -1.001 61.311 62.300 0.019 0.000 1.006 43 V CB 2.318 34.150 31.823 0.015 0.000 1.058 43 V HN 0.196 nan 8.190 nan 0.000 0.440 44 V N 3.966 123.875 119.914 -0.010 0.000 2.532 44 V HA 0.570 4.023 4.120 -1.111 0.000 0.294 44 V C -1.217 174.853 176.094 -0.039 0.000 1.036 44 V CA -0.480 61.787 62.300 -0.056 0.000 0.876 44 V CB 1.401 33.099 31.823 -0.207 0.000 1.012 44 V HN 1.064 nan 8.190 nan 0.000 0.432 45 L N 7.600 128.835 121.223 0.021 0.000 2.260 45 L HA 0.630 4.303 4.340 -1.111 0.000 0.289 45 L C -0.613 176.258 176.870 0.001 0.000 1.057 45 L CA -0.012 54.855 54.840 0.046 0.000 0.811 45 L CB 1.303 43.428 42.059 0.111 0.000 1.184 45 L HN 0.769 nan 8.230 nan 0.000 0.429 46 L N 5.056 126.214 121.223 -0.109 0.000 2.282 46 L HA 0.478 4.151 4.340 -1.111 0.000 0.288 46 L C -0.308 176.445 176.870 -0.196 0.000 1.033 46 L CA -0.140 54.513 54.840 -0.312 0.000 0.807 46 L CB 1.436 43.270 42.059 -0.375 0.000 1.209 46 L HN 0.806 nan 8.230 nan 0.000 0.423 47 Q N 2.645 122.314 119.800 -0.218 0.000 2.390 47 Q HA 0.307 3.980 4.340 -1.111 0.000 0.249 47 Q C 0.347 176.232 176.000 -0.192 0.000 0.996 47 Q CA 0.352 56.082 55.803 -0.122 0.000 0.899 47 Q CB 1.149 29.880 28.738 -0.012 0.000 1.216 47 Q HN 0.848 nan 8.270 nan 0.000 0.465 48 S N 2.738 118.353 115.700 -0.142 0.000 2.458 48 S HA 0.361 4.165 4.470 -1.111 0.000 0.223 48 S C 1.031 175.582 174.600 -0.082 0.000 1.019 48 S CA 0.175 58.294 58.200 -0.135 0.000 0.937 48 S CB -0.350 62.790 63.200 -0.100 0.000 0.788 48 S HN 1.258 nan 8.310 nan 0.000 0.511 49 G N 0.925 109.693 108.800 -0.052 0.000 2.756 49 G HA2 -0.120 3.173 3.960 -1.111 0.000 0.678 49 G HA3 -0.120 3.173 3.960 -1.111 0.000 0.678 49 G C -0.630 174.262 174.900 -0.013 0.000 1.349 49 G CA -0.492 44.593 45.100 -0.025 0.000 0.847 49 G HN 0.539 nan 8.290 nan 0.000 0.548 50 I N 1.852 122.422 120.570 -0.000 0.000 2.472 50 I HA 0.554 4.058 4.170 -1.111 0.000 0.290 50 I C 1.222 177.338 176.117 -0.002 0.000 1.016 50 I CA 0.942 62.247 61.300 0.008 0.000 1.348 50 I CB 0.835 38.847 38.000 0.021 0.000 1.417 50 I HN 2.105 nan 8.210 nan 0.000 0.521 51 G N 4.869 113.667 108.800 -0.003 0.000 2.655 51 G HA2 -0.187 3.106 3.960 -1.111 0.000 0.680 51 G HA3 -0.187 3.106 3.960 -1.111 0.000 0.680 51 G C 0.067 174.951 174.900 -0.027 0.000 1.302 51 G CA -0.453 44.639 45.100 -0.013 0.000 0.872 51 G HN 0.651 nan 8.290 nan 0.000 0.540 52 K N -0.790 119.590 120.400 -0.034 0.000 2.116 52 K HA 0.175 3.828 4.320 -1.111 0.000 0.203 52 K C 2.627 179.204 176.600 -0.038 0.000 1.052 52 K CA 1.396 57.659 56.287 -0.041 0.000 0.952 52 K CB -0.127 32.346 32.500 -0.045 0.000 0.729 52 K HN 0.310 nan 8.250 nan 0.000 0.446 53 V N 0.559 120.454 119.914 -0.031 0.000 2.323 53 V HA -0.199 3.254 4.120 -1.111 0.000 0.244 53 V C 2.032 178.115 176.094 -0.018 0.000 1.041 53 V CA 1.678 63.963 62.300 -0.025 0.000 1.025 53 V CB -0.219 31.590 31.823 -0.022 0.000 0.656 53 V HN 0.229 nan 8.190 nan 0.000 0.451 54 S N 0.373 116.062 115.700 -0.019 0.000 2.365 54 S HA -0.253 3.550 4.470 -1.111 0.000 0.225 54 S C 2.209 176.792 174.600 -0.028 0.000 1.039 54 S CA 1.680 59.868 58.200 -0.020 0.000 1.033 54 S CB -0.559 62.627 63.200 -0.023 0.000 0.887 54 S HN 0.654 nan 8.310 nan 0.000 0.447 55 A N 1.497 124.296 122.820 -0.035 0.000 1.877 55 A HA 0.081 3.734 4.320 -1.111 0.000 0.216 55 A C 2.382 179.943 177.584 -0.038 0.000 1.186 55 A CA 1.829 53.838 52.037 -0.047 0.000 0.620 55 A CB -1.195 17.770 19.000 -0.058 0.000 0.822 55 A HN 0.532 nan 8.150 nan 0.000 0.443 56 A N -0.132 122.669 122.820 -0.030 0.000 1.877 56 A HA -0.090 3.563 4.320 -1.111 0.000 0.216 56 A C 2.251 179.851 177.584 0.027 0.000 1.186 56 A CA 1.580 53.611 52.037 -0.010 0.000 0.620 56 A CB -0.728 18.264 19.000 -0.014 0.000 0.822 56 A HN 0.748 nan 8.150 nan 0.000 0.443 57 L N -0.522 120.716 121.223 0.024 0.000 1.989 57 L HA -0.111 3.562 4.340 -1.111 0.000 0.211 57 L C 2.429 179.344 176.870 0.074 0.000 1.071 57 L CA 2.099 56.968 54.840 0.048 0.000 0.749 57 L CB -0.895 41.184 42.059 0.033 0.000 0.890 57 L HN 0.382 nan 8.230 nan 0.000 0.431 58 G N -1.009 107.814 108.800 0.038 0.000 2.446 58 G HA2 -0.269 3.024 3.960 -1.111 0.000 0.217 58 G HA3 -0.269 3.024 3.960 -1.111 0.000 0.217 58 G C 1.424 176.371 174.900 0.079 0.000 1.168 58 G CA 1.251 46.371 45.100 0.034 0.000 0.771 58 G HN 0.438 nan 8.290 nan 0.000 0.551 59 T N 1.513 116.083 114.554 0.027 0.000 2.833 59 T HA 0.061 3.744 4.350 -1.111 0.000 0.269 59 T C 2.771 177.478 174.700 0.012 0.000 1.054 59 T CA 1.406 63.512 62.100 0.011 0.000 1.135 59 T CB -0.276 68.577 68.868 -0.024 0.000 0.869 59 T HN 0.386 nan 8.240 nan 0.000 0.466 60 A N 1.363 124.232 122.820 0.082 0.000 1.873 60 A HA 0.060 3.713 4.320 -1.111 0.000 0.215 60 A C 2.291 179.916 177.584 0.069 0.000 1.186 60 A CA 1.034 53.155 52.037 0.140 0.000 0.616 60 A CB -0.776 18.360 19.000 0.227 0.000 0.823 60 A HN 0.459 nan 8.150 nan 0.000 0.442 61 L N -0.960 120.343 121.223 0.133 0.000 2.046 61 L HA -0.185 3.489 4.340 -1.111 0.000 0.208 61 L C 2.592 179.547 176.870 0.142 0.000 1.077 61 L CA 1.279 56.204 54.840 0.142 0.000 0.747 61 L CB -0.706 41.525 42.059 0.287 0.000 0.896 61 L HN 0.482 nan 8.230 nan 0.000 0.432 62 L N 0.465 121.859 121.223 0.285 0.000 1.971 62 L HA -0.243 3.431 4.340 -1.111 0.000 0.215 62 L C 2.363 179.291 176.870 0.096 0.000 1.072 62 L CA 1.971 56.987 54.840 0.293 0.000 0.758 62 L CB -0.412 41.764 42.059 0.194 0.000 0.889 62 L HN 0.071 nan 8.230 nan 0.000 0.433 63 I N -0.581 119.890 120.570 -0.166 0.000 2.315 63 I HA -0.242 3.261 4.170 -1.111 0.000 0.248 63 I C 2.504 178.408 176.117 -0.355 0.000 1.117 63 I CA 1.335 62.398 61.300 -0.394 0.000 1.404 63 I CB -0.549 36.883 38.000 -0.946 0.000 1.071 63 I HN 0.501 nan 8.210 nan 0.000 0.419 64 S N 0.147 115.665 115.700 -0.303 0.000 2.453 64 S HA -0.140 3.663 4.470 -1.111 0.000 0.231 64 S C 1.741 176.279 174.600 -0.102 0.000 1.005 64 S CA 0.751 58.890 58.200 -0.101 0.000 0.949 64 S CB -0.175 63.051 63.200 0.044 0.000 0.774 64 S HN 0.553 nan 8.310 nan 0.000 0.510 65 Q N -1.417 118.293 119.800 -0.149 0.000 2.280 65 Q HA 0.288 3.961 4.340 -1.111 0.000 0.228 65 Q C 0.292 175.973 176.000 -0.531 0.000 0.857 65 Q CA 0.213 55.806 55.803 -0.350 0.000 0.939 65 Q CB 0.413 28.847 28.738 -0.506 0.000 1.114 65 Q HN 0.735 nan 8.270 nan 0.000 0.514 66 Y N -0.857 119.360 120.300 -0.139 0.000 2.448 66 Y HA 0.419 4.303 4.550 -1.110 0.000 0.257 66 Y C 0.613 176.472 175.900 -0.069 0.000 1.089 66 Y CA -0.107 57.936 58.100 -0.096 0.000 1.245 66 Y CB 0.882 39.296 38.460 -0.077 0.000 1.282 66 Y HN -0.036 nan 8.280 nan 0.000 0.529 67 A N 1.787 124.633 122.820 0.043 0.000 2.364 67 A HA -0.197 3.457 4.320 -1.111 0.000 0.288 67 A C -2.283 175.319 177.584 0.029 0.000 1.433 67 A CA 0.040 52.081 52.037 0.006 0.000 0.757 67 A CB -1.835 17.165 19.000 -0.001 0.000 1.098 67 A HN 0.257 nan 8.150 nan 0.000 0.380 68 P HA 0.175 nan 4.420 nan 0.000 0.271 68 P C 0.310 177.624 177.300 0.023 0.000 1.233 68 P CA -0.105 63.014 63.100 0.031 0.000 0.789 68 P CB 0.571 32.284 31.700 0.022 0.000 0.951 69 D N -0.620 119.796 120.400 0.026 0.000 2.183 69 D HA 0.013 3.986 4.640 -1.111 0.000 0.205 69 D C 0.870 177.189 176.300 0.031 0.000 0.962 69 D CA 1.152 55.168 54.000 0.026 0.000 0.849 69 D CB 0.144 40.958 40.800 0.023 0.000 0.978 69 D HN 0.301 nan 8.370 nan 0.000 0.488 70 V N -2.245 117.688 119.914 0.032 0.000 3.078 70 V HA 0.679 4.133 4.120 -1.111 0.000 0.311 70 V C -0.624 175.499 176.094 0.049 0.000 1.138 70 V CA -1.022 61.303 62.300 0.042 0.000 1.007 70 V CB 2.720 34.561 31.823 0.029 0.000 1.045 70 V HN -0.236 nan 8.190 nan 0.000 0.432 71 V N 3.103 123.065 119.914 0.081 0.000 2.588 71 V HA 0.589 4.042 4.120 -1.111 0.000 0.304 71 V C -0.488 175.671 176.094 0.107 0.000 1.042 71 V CA -0.324 62.028 62.300 0.086 0.000 0.877 71 V CB 1.684 33.564 31.823 0.095 0.000 0.996 71 V HN 0.802 nan 8.190 nan 0.000 0.425 72 I N 4.517 125.128 120.570 0.069 0.000 2.406 72 I HA 0.415 3.918 4.170 -1.111 0.000 0.290 72 I C -0.027 176.125 176.117 0.058 0.000 0.999 72 I CA -0.328 61.013 61.300 0.068 0.000 1.124 72 I CB 1.604 39.626 38.000 0.037 0.000 1.289 72 I HN 0.597 nan 8.210 nan 0.000 0.441 73 N N 4.468 123.215 118.700 0.078 0.000 2.426 73 N HA 0.270 4.344 4.740 -1.111 0.000 0.257 73 N C -0.861 174.673 175.510 0.041 0.000 1.002 73 N CA 0.005 53.084 53.050 0.047 0.000 0.942 73 N CB 1.293 39.806 38.487 0.044 0.000 1.112 73 N HN 0.573 nan 8.380 nan 0.000 0.499 74 T N 1.850 116.421 114.554 0.028 0.000 2.950 74 T HA 0.806 4.489 4.350 -1.111 0.000 0.288 74 T C 0.099 174.821 174.700 0.036 0.000 1.035 74 T CA 0.457 62.574 62.100 0.028 0.000 1.028 74 T CB 1.304 70.183 68.868 0.018 0.000 1.109 74 T HN 0.834 nan 8.240 nan 0.000 0.514 75 G N 1.572 110.399 108.800 0.045 0.000 2.298 75 G HA2 0.223 3.516 3.960 -1.111 0.000 0.309 75 G HA3 0.223 3.516 3.960 -1.111 0.000 0.309 75 G C -0.339 174.616 174.900 0.092 0.000 1.279 75 G CA -0.045 45.095 45.100 0.067 0.000 1.042 75 G HN 1.415 nan 8.290 nan 0.000 0.480 76 S N -0.495 115.292 115.700 0.145 0.000 2.669 76 S HA 0.967 4.770 4.470 -1.111 0.000 0.270 76 S C 0.249 174.950 174.600 0.169 0.000 1.225 76 S CA 0.775 59.093 58.200 0.197 0.000 0.991 76 S CB 1.710 65.125 63.200 0.359 0.000 0.987 76 S HN 2.537 nan 8.310 nan 0.000 0.552 77 A N -0.091 122.829 122.820 0.167 0.000 2.612 77 A HA 0.754 4.407 4.320 -1.111 0.000 0.293 77 A C -0.207 177.442 177.584 0.109 0.000 1.075 77 A CA -0.521 51.581 52.037 0.108 0.000 0.680 77 A CB 0.824 19.864 19.000 0.067 0.000 1.279 77 A HN 1.434 nan 8.150 nan 0.000 0.411 78 G N 0.316 109.151 108.800 0.057 0.000 2.320 78 G HA2 0.547 3.840 3.960 -1.111 0.000 0.300 78 G HA3 0.547 3.840 3.960 -1.111 0.000 0.300 78 G C 0.383 175.394 174.900 0.185 0.000 1.126 78 G CA 0.293 45.440 45.100 0.077 0.000 0.896 78 G HN 1.288 nan 8.290 nan 0.000 0.436 79 G N 0.432 109.330 108.800 0.164 0.000 2.406 79 G HA2 0.405 3.698 3.960 -1.111 0.000 0.251 79 G HA3 0.405 3.698 3.960 -1.111 0.000 0.251 79 G C -0.099 174.981 174.900 0.299 0.000 1.271 79 G CA -0.245 44.968 45.100 0.188 0.000 0.859 79 G HN 0.457 nan 8.290 nan 0.000 0.540 80 F N -0.314 119.636 119.950 -0.001 0.000 2.667 80 F HA 0.221 4.072 4.527 -1.127 0.000 0.288 80 F C 1.343 177.149 175.800 0.011 0.000 1.086 80 F CA -0.542 57.460 58.000 0.002 0.000 1.297 80 F CB 0.335 39.339 39.000 0.006 0.000 1.059 80 F HN 0.352 nan 8.300 nan 0.000 0.624 81 D N 0.961 121.480 120.400 0.198 0.000 2.458 81 D HA 0.089 4.062 4.640 -1.111 0.000 0.243 81 D C 1.362 177.711 176.300 0.082 0.000 1.146 81 D CA 0.582 54.654 54.000 0.122 0.000 0.877 81 D CB 1.804 42.665 40.800 0.103 0.000 1.176 81 D HN 0.234 nan 8.370 nan 0.000 0.461 82 A N 3.250 126.105 122.820 0.058 0.000 1.978 82 A HA -0.202 3.451 4.320 -1.111 0.000 0.220 82 A C 2.108 179.712 177.584 0.034 0.000 1.170 82 A CA 2.046 54.101 52.037 0.030 0.000 0.636 82 A CB -0.443 18.568 19.000 0.019 0.000 0.810 82 A HN 0.647 nan 8.150 nan 0.000 0.448 83 S N -0.963 114.777 115.700 0.067 0.000 2.527 83 S HA 0.249 4.052 4.470 -1.111 0.000 0.222 83 S C 0.495 175.172 174.600 0.128 0.000 0.985 83 S CA -0.254 57.991 58.200 0.076 0.000 0.921 83 S CB -0.536 62.738 63.200 0.123 0.000 0.772 83 S HN 0.354 nan 8.310 nan 0.000 0.529 84 L N 3.059 124.358 121.223 0.127 0.000 2.313 84 L HA 0.404 4.077 4.340 -1.111 0.000 0.282 84 L C -0.175 176.727 176.870 0.054 0.000 1.092 84 L CA -0.520 54.394 54.840 0.123 0.000 0.831 84 L CB 0.276 42.389 42.059 0.090 0.000 1.159 84 L HN 0.173 nan 8.230 nan 0.000 0.442 85 N N 1.481 120.208 118.700 0.045 0.000 2.471 85 N HA 0.334 4.407 4.740 -1.111 0.000 0.288 85 N C -0.546 174.926 175.510 -0.064 0.000 1.220 85 N CA -0.676 52.355 53.050 -0.033 0.000 0.893 85 N CB 1.863 40.319 38.487 -0.052 0.000 1.256 85 N HN 0.248 nan 8.380 nan 0.000 0.534 86 V N 0.304 120.111 119.914 -0.180 0.000 2.901 86 V HA 0.269 3.722 4.120 -1.111 0.000 0.307 86 V C 1.410 177.426 176.094 -0.129 0.000 1.084 86 V CA 1.832 63.994 62.300 -0.231 0.000 1.184 86 V CB -0.017 31.415 31.823 -0.652 0.000 0.941 86 V HN 0.985 nan 8.190 nan 0.000 0.493 87 G N 4.165 112.938 108.800 -0.046 0.000 2.320 87 G HA2 -0.231 3.062 3.960 -1.111 0.000 0.242 87 G HA3 -0.231 3.062 3.960 -1.111 0.000 0.242 87 G C 0.055 174.963 174.900 0.014 0.000 1.033 87 G CA 0.313 45.414 45.100 0.002 0.000 0.620 87 G HN 0.869 nan 8.290 nan 0.000 0.517 88 D N 0.523 120.933 120.400 0.016 0.000 2.400 88 D HA 0.432 4.405 4.640 -1.111 0.000 0.238 88 D C 0.697 176.991 176.300 -0.009 0.000 1.157 88 D CA 0.077 54.088 54.000 0.020 0.000 0.889 88 D CB 1.481 42.317 40.800 0.060 0.000 1.199 88 D HN 0.227 nan 8.370 nan 0.000 0.436 89 V N 1.821 121.705 119.914 -0.049 0.000 2.539 89 V HA 0.306 3.760 4.120 -1.111 0.000 0.292 89 V C 0.073 176.128 176.094 -0.065 0.000 1.045 89 V CA -0.623 61.651 62.300 -0.043 0.000 0.945 89 V CB 1.996 33.795 31.823 -0.040 0.000 0.993 89 V HN 0.253 nan 8.190 nan 0.000 0.464 90 V N 6.826 126.724 119.914 -0.028 0.000 2.487 90 V HA 0.585 4.038 4.120 -1.111 0.000 0.298 90 V C -0.554 175.532 176.094 -0.013 0.000 1.028 90 V CA -0.350 61.936 62.300 -0.024 0.000 0.860 90 V CB 1.589 33.412 31.823 0.000 0.000 0.991 90 V HN 0.732 nan 8.190 nan 0.000 0.427 91 I N 6.214 126.772 120.570 -0.020 0.000 2.378 91 I HA 0.407 3.910 4.170 -1.111 0.000 0.291 91 I C 0.415 176.529 176.117 -0.004 0.000 0.992 91 I CA -0.501 60.792 61.300 -0.012 0.000 1.154 91 I CB 2.233 40.218 38.000 -0.025 0.000 1.315 91 I HN 0.715 nan 8.210 nan 0.000 0.448 92 S N 3.271 118.978 115.700 0.013 0.000 2.498 92 S HA 0.064 3.867 4.470 -1.111 0.000 0.281 92 S C 1.058 175.653 174.600 -0.008 0.000 1.265 92 S CA -0.245 57.972 58.200 0.028 0.000 1.071 92 S CB 1.059 64.322 63.200 0.106 0.000 0.894 92 S HN 0.787 nan 8.310 nan 0.000 0.491 93 S N 1.892 117.593 115.700 0.001 0.000 2.406 93 S HA 0.106 3.909 4.470 -1.111 0.000 0.224 93 S C 0.458 175.064 174.600 0.010 0.000 1.030 93 S CA 0.268 58.462 58.200 -0.010 0.000 0.958 93 S CB -0.670 62.530 63.200 -0.001 0.000 0.811 93 S HN 1.013 nan 8.310 nan 0.000 0.489 94 E N -0.659 119.575 120.200 0.055 0.000 2.416 94 E HA 0.614 4.297 4.350 -1.111 0.000 0.280 94 E C -1.958 174.720 176.600 0.131 0.000 1.055 94 E CA -1.206 55.264 56.400 0.117 0.000 0.825 94 E CB 1.678 31.422 29.700 0.072 0.000 1.312 94 E HN -0.005 nan 8.360 nan 0.000 0.452 95 V N 1.017 121.048 119.914 0.195 0.000 2.604 95 V HA 0.634 4.087 4.120 -1.111 0.000 0.305 95 V C -0.389 175.736 176.094 0.051 0.000 1.043 95 V CA -0.738 61.625 62.300 0.104 0.000 0.888 95 V CB 1.639 33.521 31.823 0.098 0.000 0.995 95 V HN 0.619 nan 8.190 nan 0.000 0.429 96 R N 1.787 122.216 120.500 -0.118 0.000 2.744 96 R HA 0.520 4.193 4.340 -1.111 0.000 0.279 96 R C -1.070 175.040 176.300 -0.317 0.000 0.977 96 R CA -0.946 55.024 56.100 -0.216 0.000 0.906 96 R CB 1.801 31.928 30.300 -0.288 0.000 1.197 96 R HN 0.740 nan 8.270 nan 0.000 0.463 97 H N 3.586 122.605 119.070 -0.084 0.000 2.944 97 H HA -0.017 3.870 4.556 -1.115 0.000 0.278 97 H C 0.920 176.131 175.328 -0.194 0.000 1.083 97 H CA 0.294 56.256 56.048 -0.143 0.000 1.479 97 H CB 0.649 30.386 29.762 -0.042 0.000 1.486 97 H HN 0.755 nan 8.280 nan 0.000 0.493 98 H N 1.923 120.900 119.070 -0.155 0.000 2.521 98 H HA -0.105 3.777 4.556 -1.124 0.000 0.286 98 H C 0.456 175.970 175.328 0.311 0.000 1.034 98 H CA 1.244 57.252 56.048 -0.065 0.000 1.278 98 H CB 0.163 29.878 29.762 -0.078 0.000 1.386 98 H HN 0.513 nan 8.280 nan 0.000 0.567 99 D N -0.004 120.484 120.400 0.148 0.000 2.462 99 D HA 0.273 4.246 4.640 -1.111 0.000 0.221 99 D C 0.222 176.571 176.300 0.081 0.000 1.173 99 D CA -0.077 54.014 54.000 0.151 0.000 0.831 99 D CB -0.325 40.475 40.800 0.000 0.000 1.001 99 D HN 0.494 nan 8.370 nan 0.000 0.499 100 A N 0.435 123.328 122.820 0.122 0.000 2.289 100 A HA 0.502 4.155 4.320 -1.111 0.000 0.298 100 A C -0.726 176.927 177.584 0.116 0.000 1.208 100 A CA -0.535 51.534 52.037 0.053 0.000 0.845 100 A CB 0.772 19.774 19.000 0.003 0.000 1.125 100 A HN 0.089 nan 8.150 nan 0.000 0.517 101 D N 2.545 122.987 120.400 0.069 0.000 2.386 101 D HA 0.363 4.336 4.640 -1.111 0.000 0.247 101 D C -0.838 175.513 176.300 0.085 0.000 1.336 101 D CA -0.188 53.864 54.000 0.087 0.000 0.976 101 D CB 1.304 42.153 40.800 0.082 0.000 1.257 101 D HN 0.138 nan 8.370 nan 0.000 0.570 102 V N 3.422 123.408 119.914 0.120 0.000 2.925 102 V HA 0.052 3.505 4.120 -1.111 0.000 0.361 102 V C 2.027 178.300 176.094 0.298 0.000 1.361 102 V CA 0.420 62.840 62.300 0.200 0.000 1.184 102 V CB 0.252 32.126 31.823 0.085 0.000 1.245 102 V HN 0.679 nan 8.190 nan 0.000 0.575 103 T N -1.259 113.397 114.554 0.170 0.000 2.881 103 T HA -0.150 3.533 4.350 -1.111 0.000 0.270 103 T C 1.971 176.693 174.700 0.036 0.000 1.068 103 T CA 1.470 63.641 62.100 0.119 0.000 1.131 103 T CB -0.165 68.735 68.868 0.054 0.000 0.871 103 T HN 0.534 nan 8.240 nan 0.000 0.479 104 A N 0.637 123.418 122.820 -0.065 0.000 2.194 104 A HA 0.119 3.772 4.320 -1.111 0.000 0.220 104 A C 1.239 178.464 177.584 -0.598 0.000 1.162 104 A CA 0.844 52.667 52.037 -0.356 0.000 0.674 104 A CB -0.951 17.739 19.000 -0.517 0.000 0.789 104 A HN 0.643 nan 8.150 nan 0.000 0.470 105 F N -1.880 118.134 119.950 0.106 0.000 2.791 105 F HA 0.446 4.306 4.527 -1.113 0.000 0.316 105 F C 1.547 177.317 175.800 -0.051 0.000 1.134 105 F CA 0.192 58.241 58.000 0.082 0.000 1.222 105 F CB 0.390 39.508 39.000 0.197 0.000 1.034 105 F HN 0.254 nan 8.300 nan 0.000 0.516 106 G N -0.744 108.088 108.800 0.054 0.000 2.225 106 G HA2 -0.339 2.955 3.960 -1.111 0.000 0.254 106 G HA3 -0.339 2.955 3.960 -1.111 0.000 0.254 106 G C 0.123 174.968 174.900 -0.092 0.000 0.988 106 G CA -0.418 44.646 45.100 -0.060 0.000 0.625 106 G HN 0.276 nan 8.290 nan 0.000 0.527 107 Y N 2.502 122.854 120.300 0.087 0.000 2.597 107 Y HA 0.353 4.237 4.550 -1.110 0.000 0.336 107 Y C 1.342 177.271 175.900 0.049 0.000 1.216 107 Y CA 0.354 58.495 58.100 0.068 0.000 1.463 107 Y CB 0.425 38.937 38.460 0.087 0.000 1.303 107 Y HN 0.549 nan 8.280 nan 0.000 0.576 108 E N 2.449 122.759 120.200 0.182 0.000 2.390 108 E HA 0.211 3.894 4.350 -1.111 0.000 0.261 108 E C -0.503 176.177 176.600 0.133 0.000 1.076 108 E CA -0.939 55.529 56.400 0.112 0.000 0.905 108 E CB 0.960 30.706 29.700 0.076 0.000 0.984 108 E HN 0.550 nan 8.360 nan 0.000 0.427 109 I N 2.454 123.065 120.570 0.068 0.000 2.919 109 I HA 0.015 3.518 4.170 -1.111 0.000 0.303 109 I C 1.342 177.609 176.117 0.249 0.000 1.221 109 I CA 2.252 63.588 61.300 0.059 0.000 1.444 109 I CB 0.070 37.961 38.000 -0.182 0.000 1.331 109 I HN 0.895 nan 8.210 nan 0.000 0.572 110 G N 4.259 113.260 108.800 0.334 0.000 2.225 110 G HA2 -0.335 2.959 3.960 -1.111 0.000 0.254 110 G HA3 -0.335 2.959 3.960 -1.111 0.000 0.254 110 G C 0.401 175.468 174.900 0.277 0.000 0.988 110 G CA 0.365 45.720 45.100 0.424 0.000 0.625 110 G HN 0.855 nan 8.290 nan 0.000 0.527 111 Q N 0.839 120.761 119.800 0.204 0.000 2.279 111 Q HA 0.615 4.288 4.340 -1.111 0.000 0.256 111 Q C 0.398 176.420 176.000 0.038 0.000 0.937 111 Q CA -0.632 55.248 55.803 0.129 0.000 0.933 111 Q CB 0.339 29.167 28.738 0.149 0.000 1.189 111 Q HN 0.227 nan 8.270 nan 0.000 0.417 112 M N 2.676 122.284 119.600 0.013 0.000 2.249 112 M HA 0.341 4.154 4.480 -1.111 0.000 0.351 112 M C -0.493 175.591 176.300 -0.360 0.000 1.180 112 M CA -0.320 54.893 55.300 -0.144 0.000 1.127 112 M CB 1.013 33.560 32.600 -0.087 0.000 1.546 112 M HN 0.840 nan 8.290 nan 0.000 0.461 113 A N 2.600 125.068 122.820 -0.587 0.000 2.546 113 A HA 0.426 4.079 4.320 -1.111 0.000 0.243 113 A C 1.190 178.582 177.584 -0.320 0.000 1.063 113 A CA 0.751 52.288 52.037 -0.833 0.000 0.757 113 A CB -0.699 17.945 19.000 -0.594 0.000 0.991 113 A HN 1.429 nan 8.150 nan 0.000 0.503 114 G N 0.953 109.663 108.800 -0.150 0.000 2.159 114 G HA2 -0.172 3.121 3.960 -1.111 0.000 0.256 114 G HA3 -0.172 3.121 3.960 -1.111 0.000 0.256 114 G C 0.052 174.970 174.900 0.030 0.000 0.977 114 G CA 0.603 45.702 45.100 -0.002 0.000 0.652 114 G HN 0.931 nan 8.290 nan 0.000 0.531 115 Q N -0.379 119.421 119.800 0.001 0.000 2.484 115 Q HA 0.547 4.221 4.340 -1.111 0.000 0.285 115 Q C -2.685 173.260 176.000 -0.093 0.000 1.097 115 Q CA -1.876 53.923 55.803 -0.007 0.000 0.802 115 Q CB 1.914 30.703 28.738 0.084 0.000 1.444 115 Q HN 0.156 nan 8.270 nan 0.000 0.429 116 P HA 0.058 nan 4.420 nan 0.000 0.269 116 P C 0.054 177.119 177.300 -0.392 0.000 1.215 116 P CA 0.196 63.091 63.100 -0.341 0.000 0.780 116 P CB 0.483 31.866 31.700 -0.529 0.000 0.898 117 A N 1.759 124.457 122.820 -0.203 0.000 1.978 117 A HA 0.154 3.808 4.320 -1.111 0.000 0.220 117 A C 1.042 178.491 177.584 -0.225 0.000 1.170 117 A CA 1.987 53.954 52.037 -0.117 0.000 0.636 117 A CB -0.815 18.174 19.000 -0.018 0.000 0.810 117 A HN 0.717 nan 8.150 nan 0.000 0.448 118 A N -1.995 120.588 122.820 -0.395 0.000 2.572 118 A HA 0.672 4.325 4.320 -1.111 0.000 0.295 118 A C -1.261 175.968 177.584 -0.591 0.000 1.072 118 A CA -0.659 51.151 52.037 -0.378 0.000 0.691 118 A CB 0.669 19.601 19.000 -0.114 0.000 1.291 118 A HN 0.264 nan 8.150 nan 0.000 0.404 119 F N 1.261 121.202 119.950 -0.015 0.000 2.426 119 F HA 0.458 4.318 4.527 -1.112 0.000 0.348 119 F C 0.577 176.532 175.800 0.258 0.000 1.124 119 F CA -0.317 57.739 58.000 0.094 0.000 1.008 119 F CB 1.945 40.957 39.000 0.020 0.000 1.139 119 F HN 0.397 nan 8.300 nan 0.000 0.452 120 K N 2.608 123.216 120.400 0.347 0.000 2.227 120 K HA 0.625 4.278 4.320 -1.111 0.000 0.280 120 K C 0.073 176.663 176.600 -0.018 0.000 1.041 120 K CA -0.610 55.777 56.287 0.166 0.000 0.905 120 K CB 1.320 33.871 32.500 0.084 0.000 1.068 120 K HN 0.756 nan 8.250 nan 0.000 0.470 121 A N 2.750 125.406 122.820 -0.274 0.000 2.466 121 A HA -0.042 3.611 4.320 -1.111 0.000 0.238 121 A C -0.087 177.249 177.584 -0.413 0.000 1.074 121 A CA -0.145 51.438 52.037 -0.757 0.000 0.774 121 A CB 0.140 18.849 19.000 -0.485 0.000 1.015 121 A HN 0.788 nan 8.150 nan 0.000 0.498 122 D N 0.326 120.469 120.400 -0.428 0.000 2.425 122 D HA 0.103 4.076 4.640 -1.111 0.000 0.247 122 D C 1.085 177.306 176.300 -0.132 0.000 1.147 122 D CA 0.362 54.245 54.000 -0.196 0.000 0.879 122 D CB 0.791 41.505 40.800 -0.142 0.000 1.179 122 D HN 0.632 nan 8.370 nan 0.000 0.456 123 E N 2.586 122.739 120.200 -0.078 0.000 2.085 123 E HA -0.228 3.455 4.350 -1.111 0.000 0.194 123 E C 1.401 177.973 176.600 -0.046 0.000 0.994 123 E CA 1.389 57.756 56.400 -0.054 0.000 0.801 123 E CB 0.225 29.906 29.700 -0.032 0.000 0.743 123 E HN 0.450 nan 8.360 nan 0.000 0.453 124 K N -0.080 120.296 120.400 -0.040 0.000 2.026 124 K HA -0.129 3.525 4.320 -1.111 0.000 0.208 124 K C 2.180 178.757 176.600 -0.038 0.000 1.048 124 K CA 1.380 57.648 56.287 -0.031 0.000 0.929 124 K CB -0.144 32.342 32.500 -0.022 0.000 0.713 124 K HN 0.175 nan 8.250 nan 0.000 0.439 125 L N 0.385 121.576 121.223 -0.055 0.000 2.093 125 L HA -0.159 3.515 4.340 -1.111 0.000 0.208 125 L C 2.449 179.284 176.870 -0.059 0.000 1.085 125 L CA 1.066 55.871 54.840 -0.058 0.000 0.755 125 L CB -0.273 41.738 42.059 -0.081 0.000 0.904 125 L HN 0.274 nan 8.230 nan 0.000 0.435 126 M N -1.211 118.346 119.600 -0.072 0.000 2.175 126 M HA -0.158 3.655 4.480 -1.111 0.000 0.264 126 M C 2.253 178.530 176.300 -0.038 0.000 1.063 126 M CA 1.656 56.921 55.300 -0.059 0.000 1.119 126 M CB -0.544 32.017 32.600 -0.066 0.000 1.377 126 M HN 0.183 nan 8.290 nan 0.000 0.415 127 T N 0.513 115.047 114.554 -0.034 0.000 2.746 127 T HA -0.098 3.585 4.350 -1.111 0.000 0.267 127 T C 1.847 176.535 174.700 -0.019 0.000 1.039 127 T CA 1.317 63.403 62.100 -0.023 0.000 1.142 127 T CB -0.237 68.620 68.868 -0.019 0.000 0.866 127 T HN 0.145 nan 8.240 nan 0.000 0.444 128 V N 1.568 121.470 119.914 -0.021 0.000 2.515 128 V HA -0.091 3.362 4.120 -1.111 0.000 0.250 128 V C 2.797 178.883 176.094 -0.015 0.000 1.058 128 V CA 1.488 63.779 62.300 -0.015 0.000 1.064 128 V CB -1.068 30.746 31.823 -0.015 0.000 0.675 128 V HN 0.505 nan 8.190 nan 0.000 0.461 129 A N -0.327 122.481 122.820 -0.019 0.000 1.968 129 A HA -0.184 3.469 4.320 -1.111 0.000 0.217 129 A C 2.162 179.736 177.584 -0.017 0.000 1.169 129 A CA 1.678 53.705 52.037 -0.017 0.000 0.638 129 A CB -0.352 18.635 19.000 -0.022 0.000 0.812 129 A HN 0.519 nan 8.150 nan 0.000 0.446 130 E N -0.234 119.956 120.200 -0.017 0.000 2.152 130 E HA -0.132 3.552 4.350 -1.111 0.000 0.192 130 E C 2.163 178.758 176.600 -0.009 0.000 0.983 130 E CA 1.200 57.591 56.400 -0.015 0.000 0.818 130 E CB -0.122 29.569 29.700 -0.014 0.000 0.758 130 E HN 0.733 nan 8.360 nan 0.000 0.467 131 Q N -0.634 119.161 119.800 -0.009 0.000 2.083 131 Q HA -0.031 3.642 4.340 -1.111 0.000 0.198 131 Q C 2.155 178.153 176.000 -0.004 0.000 0.969 131 Q CA 1.284 57.084 55.803 -0.005 0.000 0.838 131 Q CB -0.118 28.617 28.738 -0.005 0.000 0.900 131 Q HN 0.312 nan 8.270 nan 0.000 0.436 132 A N 0.790 123.607 122.820 -0.005 0.000 1.972 132 A HA -0.178 3.475 4.320 -1.111 0.000 0.219 132 A C 2.016 179.598 177.584 -0.003 0.000 1.169 132 A CA 1.142 53.177 52.037 -0.004 0.000 0.635 132 A CB -0.542 18.456 19.000 -0.004 0.000 0.810 132 A HN 0.376 nan 8.150 nan 0.000 0.446 133 L N -0.369 120.851 121.223 -0.005 0.000 2.093 133 L HA 0.036 3.709 4.340 -1.111 0.000 0.208 133 L C 2.473 179.344 176.870 0.001 0.000 1.085 133 L CA 2.061 56.898 54.840 -0.005 0.000 0.755 133 L CB -0.665 41.387 42.059 -0.012 0.000 0.904 133 L HN 0.289 nan 8.230 nan 0.000 0.435 134 A N -1.303 121.518 122.820 0.002 0.000 2.172 134 A HA -0.173 3.480 4.320 -1.111 0.000 0.216 134 A C 2.102 179.689 177.584 0.005 0.000 1.154 134 A CA 1.345 53.385 52.037 0.005 0.000 0.701 134 A CB -0.441 18.561 19.000 0.003 0.000 0.789 134 A HN 0.582 nan 8.150 nan 0.000 0.465 135 Q N -1.234 118.569 119.800 0.004 0.000 2.424 135 Q HA 0.178 3.851 4.340 -1.111 0.000 0.204 135 Q C -0.673 175.331 176.000 0.005 0.000 0.933 135 Q CA 0.573 56.378 55.803 0.004 0.000 0.929 135 Q CB 0.332 29.072 28.738 0.002 0.000 1.037 135 Q HN 0.395 nan 8.270 nan 0.000 0.511 136 L N 1.020 122.247 121.223 0.007 0.000 2.356 136 L HA 0.317 3.990 4.340 -1.111 0.000 0.264 136 L C -1.962 174.917 176.870 0.014 0.000 1.029 136 L CA -1.946 52.900 54.840 0.010 0.000 0.897 136 L CB 1.024 43.089 42.059 0.009 0.000 1.256 136 L HN -0.055 nan 8.230 nan 0.000 0.444 137 P HA -0.007 nan 4.420 nan 0.000 0.217 137 P C 0.776 178.090 177.300 0.024 0.000 1.151 137 P CA 1.002 64.112 63.100 0.017 0.000 0.828 137 P CB 0.492 32.200 31.700 0.013 0.000 0.788 138 N N -1.117 117.597 118.700 0.023 0.000 2.336 138 N HA -0.006 4.067 4.740 -1.111 0.000 0.189 138 N C 0.527 176.061 175.510 0.040 0.000 1.113 138 N CA 0.515 53.582 53.050 0.027 0.000 0.858 138 N CB -0.181 38.318 38.487 0.020 0.000 0.970 138 N HN 0.179 nan 8.380 nan 0.000 0.471 139 T N -0.063 114.515 114.554 0.041 0.000 2.771 139 T HA 0.034 3.717 4.350 -1.111 0.000 0.291 139 T C -0.292 174.457 174.700 0.082 0.000 0.954 139 T CA -0.598 61.533 62.100 0.051 0.000 1.045 139 T CB 0.718 69.602 68.868 0.027 0.000 0.917 139 T HN 0.169 nan 8.240 nan 0.000 0.484 140 H N 3.398 122.467 119.070 -0.001 0.000 2.562 140 H HA 0.618 4.507 4.556 -1.112 0.000 0.352 140 H C -0.665 174.665 175.328 0.003 0.000 1.125 140 H CA -0.548 55.500 56.048 0.000 0.000 1.379 140 H CB 1.171 30.931 29.762 -0.003 0.000 1.464 140 H HN 0.904 nan 8.280 nan 0.000 0.563 141 A N 4.380 126.848 122.820 -0.586 0.000 2.539 141 A HA 0.550 4.203 4.320 -1.111 0.000 0.296 141 A C -1.444 175.852 177.584 -0.479 0.000 1.073 141 A CA -0.603 51.173 52.037 -0.434 0.000 0.700 141 A CB 1.843 20.740 19.000 -0.172 0.000 1.296 141 A HN 0.471 nan 8.150 nan 0.000 0.405 142 V N 1.200 120.947 119.914 -0.278 0.000 2.709 142 V HA 0.604 4.058 4.120 -1.111 0.000 0.308 142 V C -0.105 175.948 176.094 -0.069 0.000 1.062 142 V CA -0.591 61.623 62.300 -0.143 0.000 0.901 142 V CB 1.898 33.669 31.823 -0.085 0.000 1.003 142 V HN 0.941 nan 8.190 nan 0.000 0.425 143 R N 2.159 122.636 120.500 -0.039 0.000 2.387 143 R HA 0.764 4.437 4.340 -1.111 0.000 0.314 143 R C 0.059 176.355 176.300 -0.006 0.000 0.958 143 R CA 0.333 56.419 56.100 -0.022 0.000 0.846 143 R CB 1.579 31.866 30.300 -0.022 0.000 1.147 143 R HN 1.041 nan 8.270 nan 0.000 0.447 144 G N 2.586 111.386 108.800 -0.001 0.000 2.348 144 G HA2 0.147 3.440 3.960 -1.111 0.000 0.296 144 G HA3 0.147 3.440 3.960 -1.111 0.000 0.296 144 G C -1.948 172.958 174.900 0.010 0.000 1.258 144 G CA -0.938 44.167 45.100 0.009 0.000 0.868 144 G HN 0.531 nan 8.290 nan 0.000 0.488 145 L N 0.915 122.145 121.223 0.012 0.000 2.455 145 L HA 0.611 4.284 4.340 -1.111 0.000 0.272 145 L C -0.128 176.725 176.870 -0.028 0.000 1.174 145 L CA -0.026 54.815 54.840 0.002 0.000 0.869 145 L CB -0.106 41.960 42.059 0.012 0.000 1.130 145 L HN 0.347 nan 8.230 nan 0.000 0.474 146 I N 5.022 125.573 120.570 -0.032 0.000 2.404 146 I HA 0.305 3.809 4.170 -1.111 0.000 0.293 146 I C -0.656 175.388 176.117 -0.122 0.000 0.992 146 I CA -0.453 60.809 61.300 -0.063 0.000 1.149 146 I CB 1.399 39.389 38.000 -0.016 0.000 1.315 146 I HN 0.566 nan 8.210 nan 0.000 0.446 147 C N 3.800 122.997 119.300 -0.171 0.000 2.382 147 C HA 0.700 4.493 4.460 -1.111 0.000 0.327 147 C C 0.518 175.444 174.990 -0.108 0.000 1.250 147 C CA -0.380 58.514 59.018 -0.206 0.000 1.707 147 C CB 1.311 28.890 27.740 -0.268 0.000 2.272 147 C HN 0.787 nan 8.230 nan 0.000 0.506 148 T N 1.221 115.658 114.554 -0.194 0.000 2.893 148 T HA 0.869 4.552 4.350 -1.111 0.000 0.291 148 T C -0.400 173.979 174.700 -0.536 0.000 1.028 148 T CA -0.118 61.843 62.100 -0.231 0.000 0.995 148 T CB 1.751 70.525 68.868 -0.157 0.000 1.051 148 T HN 1.141 nan 8.240 nan 0.000 0.470 149 G N 1.203 109.688 108.800 -0.524 0.000 2.677 149 G HA2 0.483 3.777 3.960 -1.111 0.000 0.291 149 G HA3 0.483 3.777 3.960 -1.111 0.000 0.291 149 G C -0.886 173.911 174.900 -0.173 0.000 1.435 149 G CA -0.692 44.060 45.100 -0.578 0.000 0.826 149 G HN 0.578 nan 8.290 nan 0.000 0.491 150 D N 0.516 120.857 120.400 -0.099 0.000 2.663 150 D HA 0.458 4.432 4.640 -1.111 0.000 0.243 150 D C 0.625 176.941 176.300 0.026 0.000 1.218 150 D CA 0.591 54.574 54.000 -0.028 0.000 0.846 150 D CB 0.358 41.138 40.800 -0.033 0.000 1.014 150 D HN 0.646 nan 8.370 nan 0.000 0.476 151 A N 0.147 123.008 122.820 0.069 0.000 2.414 151 A HA 0.508 4.161 4.320 -1.111 0.000 0.306 151 A C -1.031 176.642 177.584 0.148 0.000 1.054 151 A CA -0.758 51.350 52.037 0.118 0.000 0.724 151 A CB 1.051 20.132 19.000 0.134 0.000 1.267 151 A HN 0.132 nan 8.150 nan 0.000 0.418 152 F N 3.013 122.966 119.950 0.004 0.000 2.444 152 F HA 0.443 4.905 4.527 -0.108 0.000 0.360 152 F C 0.075 175.887 175.800 0.019 0.000 1.106 152 F CA 0.016 58.002 58.000 -0.024 0.000 1.170 152 F CB 0.863 39.810 39.000 -0.088 0.000 1.113 152 F HN 0.308 nan 8.300 nan 0.000 0.521 153 V N 6.955 126.663 119.914 -0.344 0.000 2.427 153 V HA 0.078 3.531 4.120 -1.111 0.000 0.268 153 V C 0.390 176.365 176.094 -0.199 0.000 1.046 153 V CA -0.055 62.148 62.300 -0.161 0.000 0.970 153 V CB 0.408 32.203 31.823 -0.047 0.000 1.001 153 V HN 1.059 nan 8.190 nan 0.000 0.476 154 C N 1.504 120.801 119.300 -0.005 0.000 3.823 154 C HA 0.445 4.238 4.460 -1.111 0.000 0.312 154 C C 0.449 175.472 174.990 0.055 0.000 2.628 154 C CA 0.103 59.154 59.018 0.055 0.000 1.581 154 C CB -1.186 26.686 27.740 0.220 0.000 3.295 154 C HN 0.782 nan 8.230 nan 0.000 0.382 155 T N -2.647 111.928 114.554 0.035 0.000 2.906 155 T HA 0.729 4.412 4.350 -1.111 0.000 0.295 155 T C 1.083 175.793 174.700 0.017 0.000 1.061 155 T CA 0.427 62.546 62.100 0.031 0.000 1.000 155 T CB 1.809 70.702 68.868 0.042 0.000 1.103 155 T HN 0.923 nan 8.240 nan 0.000 0.486 156 A N 1.460 124.287 122.820 0.011 0.000 1.883 156 A HA -0.082 3.571 4.320 -1.111 0.000 0.217 156 A C 2.154 179.755 177.584 0.028 0.000 1.186 156 A CA 1.519 53.557 52.037 0.002 0.000 0.624 156 A CB -0.825 18.177 19.000 0.003 0.000 0.822 156 A HN 0.879 nan 8.150 nan 0.000 0.444 157 E N -0.603 119.623 120.200 0.043 0.000 2.106 157 E HA -0.178 3.505 4.350 -1.111 0.000 0.192 157 E C 2.115 178.783 176.600 0.113 0.000 0.984 157 E CA 1.420 57.862 56.400 0.069 0.000 0.806 157 E CB -0.373 29.361 29.700 0.057 0.000 0.750 157 E HN 0.583 nan 8.360 nan 0.000 0.458 158 R N 1.312 121.869 120.500 0.095 0.000 2.073 158 R HA -0.063 3.611 4.340 -1.111 0.000 0.229 158 R C 2.265 178.677 176.300 0.186 0.000 1.120 158 R CA 1.523 57.697 56.100 0.123 0.000 0.967 158 R CB -0.350 29.988 30.300 0.063 0.000 0.862 158 R HN 0.156 nan 8.270 nan 0.000 0.436 159 Q N -0.054 119.828 119.800 0.137 0.000 2.096 159 Q HA -0.236 3.437 4.340 -1.111 0.000 0.204 159 Q C 1.993 178.110 176.000 0.195 0.000 0.982 159 Q CA 1.998 57.899 55.803 0.164 0.000 0.850 159 Q CB 0.033 28.716 28.738 -0.092 0.000 0.901 159 Q HN 0.523 nan 8.270 nan 0.000 0.422 160 Q N -0.636 119.236 119.800 0.120 0.000 2.084 160 Q HA -0.180 3.493 4.340 -1.111 0.000 0.202 160 Q C 1.834 177.905 176.000 0.119 0.000 0.978 160 Q CA 1.562 57.420 55.803 0.092 0.000 0.844 160 Q CB -0.243 28.530 28.738 0.057 0.000 0.898 160 Q HN 0.396 nan 8.270 nan 0.000 0.426 161 F N 1.193 121.185 119.950 0.070 0.000 2.091 161 F HA -0.261 3.600 4.527 -1.110 0.000 0.299 161 F C 1.839 177.747 175.800 0.181 0.000 1.103 161 F CA 1.514 59.585 58.000 0.119 0.000 1.228 161 F CB -0.094 38.996 39.000 0.150 0.000 0.984 161 F HN -0.032 nan 8.300 nan 0.000 0.477 162 I N 0.203 120.982 120.570 0.348 0.000 2.226 162 I HA -0.279 3.224 4.170 -1.111 0.000 0.245 162 I C 2.544 178.779 176.117 0.198 0.000 1.100 162 I CA 1.310 62.790 61.300 0.300 0.000 1.374 162 I CB -0.545 37.546 38.000 0.152 0.000 1.057 162 I HN 0.080 nan 8.210 nan 0.000 0.413 163 R N 0.293 120.915 120.500 0.204 0.000 2.105 163 R HA -0.196 3.478 4.340 -1.111 0.000 0.239 163 R C 2.310 178.576 176.300 -0.056 0.000 1.135 163 R CA 1.251 57.433 56.100 0.137 0.000 0.967 163 R CB -0.363 30.024 30.300 0.146 0.000 0.861 163 R HN 0.514 nan 8.270 nan 0.000 0.442 164 Q N -0.315 119.353 119.800 -0.220 0.000 2.061 164 Q HA -0.188 3.485 4.340 -1.111 0.000 0.204 164 Q C 1.522 177.163 176.000 -0.599 0.000 0.984 164 Q CA 1.773 57.304 55.803 -0.453 0.000 0.846 164 Q CB -0.001 28.308 28.738 -0.715 0.000 0.902 164 Q HN 0.602 nan 8.270 nan 0.000 0.421 165 H N -2.545 116.186 119.070 -0.565 0.000 2.562 165 H HA 0.074 3.962 4.556 -1.114 0.000 0.267 165 H C -0.229 174.423 175.328 -1.126 0.000 0.959 165 H CA 0.247 55.742 56.048 -0.921 0.000 1.204 165 H CB 0.496 29.479 29.762 -1.299 0.000 1.430 165 H HN 0.052 nan 8.280 nan 0.000 0.545 166 F N -0.444 119.494 119.950 -0.019 0.000 2.564 166 F HA 0.288 4.149 4.527 -1.111 0.000 0.329 166 F C -2.017 173.773 175.800 -0.018 0.000 1.458 166 F CA -2.182 55.812 58.000 -0.009 0.000 1.117 166 F CB 1.341 40.340 39.000 -0.002 0.000 1.383 166 F HN -0.089 nan 8.300 nan 0.000 0.571 167 P HA -0.254 nan 4.420 nan 0.000 0.218 167 P C 1.605 178.953 177.300 0.079 0.000 1.154 167 P CA 2.006 65.132 63.100 0.042 0.000 0.872 167 P CB 0.054 31.754 31.700 0.001 0.000 0.790 168 S N -2.100 113.652 115.700 0.087 0.000 2.561 168 S HA 0.021 3.824 4.470 -1.111 0.000 0.225 168 S C 0.831 175.475 174.600 0.072 0.000 0.977 168 S CA -0.169 58.076 58.200 0.075 0.000 0.926 168 S CB -1.326 61.912 63.200 0.063 0.000 0.769 168 S HN -0.109 nan 8.310 nan 0.000 0.533 169 V N 3.338 123.297 119.914 0.076 0.000 2.678 169 V HA -0.046 3.407 4.120 -1.111 0.000 0.304 169 V C 1.681 177.794 176.094 0.032 0.000 1.086 169 V CA 0.655 62.950 62.300 -0.007 0.000 1.246 169 V CB 0.251 31.977 31.823 -0.161 0.000 0.861 169 V HN 0.494 nan 8.190 nan 0.000 0.491 170 V N 1.840 121.760 119.914 0.010 0.000 3.263 170 V HA 0.728 4.181 4.120 -1.111 0.000 0.248 170 V C 0.681 176.814 176.094 0.066 0.000 1.145 170 V CA 0.972 63.307 62.300 0.058 0.000 1.107 170 V CB 0.171 32.017 31.823 0.037 0.000 0.797 170 V HN 1.215 nan 8.190 nan 0.000 0.467 171 A N -0.997 121.801 122.820 -0.037 0.000 2.601 171 A HA 0.796 4.449 4.320 -1.111 0.000 0.291 171 A C -1.432 176.052 177.584 -0.166 0.000 1.075 171 A CA -0.221 51.792 52.037 -0.041 0.000 0.671 171 A CB 1.866 20.881 19.000 0.024 0.000 1.277 171 A HN 0.471 nan 8.150 nan 0.000 0.417 172 V N 0.976 120.817 119.914 -0.122 0.000 2.789 172 V HA 0.805 4.259 4.120 -1.111 0.000 0.311 172 V C -0.537 175.527 176.094 -0.050 0.000 1.073 172 V CA -0.031 62.185 62.300 -0.140 0.000 0.921 172 V CB 2.018 33.702 31.823 -0.232 0.000 1.009 172 V HN 1.359 nan 8.190 nan 0.000 0.426 173 E N 3.838 124.017 120.200 -0.034 0.000 2.221 173 E HA 0.480 4.163 4.350 -1.111 0.000 0.242 173 E C -0.704 175.882 176.600 -0.023 0.000 1.218 173 E CA -0.670 55.718 56.400 -0.020 0.000 0.912 173 E CB 1.006 30.708 29.700 0.003 0.000 1.771 173 E HN 0.324 nan 8.360 nan 0.000 0.490 174 M N -0.504 119.087 119.600 -0.015 0.000 2.410 174 M HA 0.365 4.178 4.480 -1.111 0.000 0.376 174 M C -0.273 176.005 176.300 -0.037 0.000 1.051 174 M CA 0.250 55.536 55.300 -0.023 0.000 0.949 174 M CB 0.689 33.298 32.600 0.015 0.000 1.577 174 M HN 0.506 nan 8.290 nan 0.000 0.560 175 E N -0.174 119.998 120.200 -0.047 0.000 2.555 175 E HA 0.307 3.990 4.350 -1.111 0.000 0.209 175 E C 1.747 178.285 176.600 -0.104 0.000 0.847 175 E CA 0.593 56.956 56.400 -0.062 0.000 1.438 175 E CB 0.024 29.699 29.700 -0.042 0.000 1.420 175 E HN 0.275 nan 8.360 nan 0.000 0.755 176 A N 1.336 124.093 122.820 -0.105 0.000 1.892 176 A HA -0.272 3.382 4.320 -1.111 0.000 0.218 176 A C 2.278 179.702 177.584 -0.267 0.000 1.188 176 A CA 2.561 54.510 52.037 -0.146 0.000 0.631 176 A CB -1.027 17.924 19.000 -0.082 0.000 0.822 176 A HN 0.315 nan 8.150 nan 0.000 0.447 177 S N -0.178 115.362 115.700 -0.266 0.000 2.423 177 S HA 0.110 3.913 4.470 -1.111 0.000 0.231 177 S C 1.975 176.320 174.600 -0.425 0.000 1.014 177 S CA 1.305 59.247 58.200 -0.430 0.000 0.965 177 S CB -0.523 62.363 63.200 -0.524 0.000 0.785 177 S HN 0.916 nan 8.310 nan 0.000 0.495 178 A N 2.355 125.039 122.820 -0.226 0.000 1.897 178 A HA 0.152 3.805 4.320 -1.111 0.000 0.215 178 A C 2.202 179.640 177.584 -0.243 0.000 1.181 178 A CA 1.182 53.118 52.037 -0.169 0.000 0.620 178 A CB -0.600 18.347 19.000 -0.089 0.000 0.821 178 A HN 0.497 nan 8.150 nan 0.000 0.443 179 I N 0.438 120.852 120.570 -0.260 0.000 2.127 179 I HA -0.275 3.228 4.170 -1.111 0.000 0.241 179 I C 2.928 178.757 176.117 -0.480 0.000 1.075 179 I CA 1.660 62.791 61.300 -0.282 0.000 1.334 179 I CB -1.829 36.029 38.000 -0.237 0.000 1.040 179 I HN 0.349 nan 8.210 nan 0.000 0.405 180 A N 0.399 122.746 122.820 -0.788 0.000 1.858 180 A HA -0.283 3.370 4.320 -1.111 0.000 0.216 180 A C 2.400 179.424 177.584 -0.934 0.000 1.190 180 A CA 2.015 53.308 52.037 -1.240 0.000 0.617 180 A CB -0.982 17.210 19.000 -1.348 0.000 0.827 180 A HN 0.552 nan 8.150 nan 0.000 0.443 181 Q N -0.822 118.223 119.800 -1.258 0.000 2.112 181 Q HA -0.196 3.477 4.340 -1.111 0.000 0.206 181 Q C 1.991 177.829 176.000 -0.270 0.000 0.987 181 Q CA 2.356 57.529 55.803 -1.050 0.000 0.858 181 Q CB -0.349 27.932 28.738 -0.761 0.000 0.905 181 Q HN 0.624 nan 8.270 nan 0.000 0.420 182 T N -0.229 114.211 114.554 -0.191 0.000 2.777 182 T HA -0.149 3.534 4.350 -1.111 0.000 0.266 182 T C 1.938 176.751 174.700 0.187 0.000 1.040 182 T CA 1.221 63.349 62.100 0.046 0.000 1.141 182 T CB -0.470 68.438 68.868 0.066 0.000 0.868 182 T HN 0.415 nan 8.240 nan 0.000 0.444 183 C N 0.769 120.099 119.300 0.051 0.000 2.429 183 C HA -0.078 3.715 4.460 -1.111 0.000 0.277 183 C C 2.587 177.706 174.990 0.214 0.000 1.262 183 C CA 0.741 59.842 59.018 0.138 0.000 1.733 183 C CB -1.201 26.588 27.740 0.081 0.000 2.010 183 C HN 0.691 nan 8.230 nan 0.000 0.483 184 H N 0.806 119.933 119.070 0.094 0.000 2.319 184 H HA -0.164 3.726 4.556 -1.111 0.000 0.299 184 H C 2.237 177.649 175.328 0.140 0.000 1.092 184 H CA 1.962 58.119 56.048 0.181 0.000 1.302 184 H CB -0.168 29.773 29.762 0.298 0.000 1.373 184 H HN 0.530 nan 8.280 nan 0.000 0.497 185 Q N -1.216 118.693 119.800 0.181 0.000 2.291 185 Q HA -0.088 3.586 4.340 -1.111 0.000 0.205 185 Q C 1.261 177.192 176.000 -0.115 0.000 0.970 185 Q CA 0.962 56.779 55.803 0.022 0.000 0.876 185 Q CB 0.152 28.879 28.738 -0.019 0.000 0.935 185 Q HN 0.505 nan 8.270 nan 0.000 0.455 186 F N 0.428 120.384 119.950 0.009 0.000 2.749 186 F HA 0.095 3.955 4.527 -1.113 0.000 0.300 186 F C 0.293 176.089 175.800 -0.007 0.000 1.103 186 F CA -0.021 57.982 58.000 0.005 0.000 1.342 186 F CB 0.721 39.732 39.000 0.018 0.000 1.098 186 F HN -0.196 nan 8.300 nan 0.000 0.586 187 K N 0.392 120.862 120.400 0.117 0.000 3.096 187 K HA -0.154 3.499 4.320 -1.111 0.000 0.266 187 K C -0.780 175.885 176.600 0.108 0.000 1.043 187 K CA 0.202 56.523 56.287 0.057 0.000 0.758 187 K CB -2.496 30.014 32.500 0.017 0.000 1.260 187 K HN 0.077 nan 8.250 nan 0.000 0.481 188 V N 1.208 121.214 119.914 0.154 0.000 2.472 188 V HA 0.298 3.751 4.120 -1.111 0.000 0.290 188 V C -1.807 174.388 176.094 0.169 0.000 1.037 188 V CA -1.758 60.621 62.300 0.132 0.000 0.908 188 V CB 1.623 33.509 31.823 0.104 0.000 0.985 188 V HN 0.031 nan 8.190 nan 0.000 0.454 189 P HA 0.360 nan 4.420 nan 0.000 0.275 189 P C -0.997 176.403 177.300 0.167 0.000 1.227 189 P CA -0.006 63.161 63.100 0.112 0.000 0.781 189 P CB 0.322 32.044 31.700 0.037 0.000 0.906 190 F N 1.703 121.675 119.950 0.036 0.000 2.613 190 F HA 0.826 4.686 4.527 -1.111 0.000 0.314 190 F C -1.752 174.061 175.800 0.020 0.000 1.075 190 F CA -1.404 56.609 58.000 0.022 0.000 0.945 190 F CB 1.283 40.293 39.000 0.017 0.000 1.310 190 F HN 0.236 nan 8.300 nan 0.000 0.467 191 V N 2.669 122.580 119.914 -0.005 0.000 2.971 191 V HA 0.731 4.184 4.120 -1.111 0.000 0.309 191 V C -1.659 174.544 176.094 0.182 0.000 1.130 191 V CA -0.782 61.466 62.300 -0.086 0.000 0.964 191 V CB 2.436 34.197 31.823 -0.102 0.000 1.029 191 V HN 0.875 nan 8.190 nan 0.000 0.427 192 V N 5.773 125.792 119.914 0.175 0.000 2.435 192 V HA 0.589 4.043 4.120 -1.111 0.000 0.290 192 V C -0.487 175.645 176.094 0.062 0.000 1.030 192 V CA -0.381 62.003 62.300 0.139 0.000 0.881 192 V CB 1.691 33.604 31.823 0.150 0.000 0.983 192 V HN 0.632 nan 8.190 nan 0.000 0.445 193 V N 6.473 126.415 119.914 0.047 0.000 2.439 193 V HA 0.501 3.954 4.120 -1.111 0.000 0.277 193 V C -0.050 176.061 176.094 0.028 0.000 1.008 193 V CA -0.566 61.749 62.300 0.025 0.000 0.846 193 V CB 1.172 33.004 31.823 0.014 0.000 1.031 193 V HN 0.878 nan 8.190 nan 0.000 0.441 194 R N 2.102 122.620 120.500 0.029 0.000 2.939 194 R HA 0.960 4.634 4.340 -1.111 0.000 0.254 194 R C -0.521 175.800 176.300 0.035 0.000 1.123 194 R CA -0.623 55.500 56.100 0.039 0.000 1.020 194 R CB 2.342 32.671 30.300 0.049 0.000 1.206 194 R HN 0.676 nan 8.270 nan 0.000 0.491 195 A N 1.053 123.904 122.820 0.051 0.000 2.423 195 A HA 0.574 4.227 4.320 -1.111 0.000 0.304 195 A C -0.895 176.734 177.584 0.075 0.000 1.104 195 A CA -0.747 51.319 52.037 0.048 0.000 0.757 195 A CB 1.087 20.111 19.000 0.040 0.000 1.313 195 A HN 0.426 nan 8.150 nan 0.000 0.423 196 I N 2.273 122.880 120.570 0.062 0.000 2.416 196 I HA 0.188 3.691 4.170 -1.111 0.000 0.288 196 I C 1.218 177.393 176.117 0.096 0.000 1.051 196 I CA 0.449 61.795 61.300 0.077 0.000 1.375 196 I CB 0.975 39.003 38.000 0.047 0.000 1.407 196 I HN 0.798 nan 8.210 nan 0.000 0.516 197 S N 3.591 119.397 115.700 0.177 0.000 2.526 197 S HA 0.202 4.005 4.470 -1.111 0.000 0.220 197 S C 0.117 174.888 174.600 0.286 0.000 1.017 197 S CA -0.379 57.980 58.200 0.266 0.000 0.930 197 S CB 0.376 63.830 63.200 0.423 0.000 0.856 197 S HN 0.770 nan 8.310 nan 0.000 0.497 198 D N -0.016 120.507 120.400 0.205 0.000 2.755 198 D HA 0.110 4.083 4.640 -1.111 0.000 0.277 198 D C -0.544 175.810 176.300 0.091 0.000 1.261 198 D CA -0.371 53.735 54.000 0.177 0.000 0.759 198 D CB 1.428 42.399 40.800 0.284 0.000 1.279 198 D HN 0.324 nan 8.370 nan 0.000 0.420 199 V N -3.205 116.738 119.914 0.048 0.000 2.887 199 V HA 0.651 4.104 4.120 -1.111 0.000 0.370 199 V C 0.987 177.031 176.094 -0.084 0.000 1.322 199 V CA 0.360 62.652 62.300 -0.013 0.000 1.267 199 V CB -0.464 31.335 31.823 -0.039 0.000 1.344 199 V HN 1.374 nan 8.190 nan 0.000 0.573 200 A N 0.952 123.738 122.820 -0.056 0.000 2.687 200 A HA -0.159 3.495 4.320 -1.111 0.000 0.299 200 A C 0.337 177.850 177.584 -0.118 0.000 1.497 200 A CA 1.550 53.520 52.037 -0.112 0.000 0.751 200 A CB -2.285 16.712 19.000 -0.005 0.000 1.048 200 A HN 1.246 nan 8.150 nan 0.000 0.464 201 D N -2.433 117.938 120.400 -0.048 0.000 2.801 201 D HA 0.448 4.421 4.640 -1.111 0.000 0.277 201 D C 0.878 177.199 176.300 0.036 0.000 1.125 201 D CA -0.200 53.783 54.000 -0.028 0.000 1.102 201 D CB -0.043 40.727 40.800 -0.049 0.000 1.400 201 D HN -0.028 nan 8.370 nan 0.000 0.601 202 K N -0.646 119.773 120.400 0.032 0.000 2.218 202 K HA -0.133 3.520 4.320 -1.111 0.000 0.205 202 K C 0.946 177.593 176.600 0.079 0.000 1.046 202 K CA 1.497 57.816 56.287 0.053 0.000 0.933 202 K CB 0.006 32.528 32.500 0.036 0.000 0.728 202 K HN 0.446 nan 8.250 nan 0.000 0.454 203 E N -0.619 119.633 120.200 0.086 0.000 2.481 203 E HA 0.002 3.685 4.350 -1.111 0.000 0.198 203 E C 1.518 178.217 176.600 0.166 0.000 1.027 203 E CA 0.289 56.754 56.400 0.109 0.000 0.900 203 E CB 0.566 30.321 29.700 0.092 0.000 0.993 203 E HN 0.227 nan 8.360 nan 0.000 0.482 204 S N 1.927 117.746 115.700 0.197 0.000 2.399 204 S HA -0.073 3.730 4.470 -1.111 0.000 0.231 204 S C -0.859 173.996 174.600 0.425 0.000 1.022 204 S CA 0.532 58.915 58.200 0.305 0.000 0.983 204 S CB -1.403 61.947 63.200 0.251 0.000 0.803 204 S HN 0.108 nan 8.310 nan 0.000 0.480 205 P HA -0.068 nan 4.420 nan 0.000 0.214 205 P C 1.499 178.917 177.300 0.197 0.000 1.163 205 P CA 0.772 63.983 63.100 0.184 0.000 0.889 205 P CB -0.082 31.671 31.700 0.088 0.000 0.790 206 L N -0.885 120.434 121.223 0.159 0.000 2.072 206 L HA -0.053 3.620 4.340 -1.111 0.000 0.205 206 L C 2.565 179.528 176.870 0.155 0.000 1.079 206 L CA 1.804 56.715 54.840 0.118 0.000 0.752 206 L CB -2.169 39.938 42.059 0.080 0.000 0.906 206 L HN 0.028 nan 8.230 nan 0.000 0.436 207 S N -0.645 115.205 115.700 0.249 0.000 2.359 207 S HA -0.271 3.532 4.470 -1.111 0.000 0.224 207 S C 2.154 177.002 174.600 0.412 0.000 1.035 207 S CA 1.511 59.942 58.200 0.385 0.000 1.018 207 S CB -0.443 62.977 63.200 0.366 0.000 0.876 207 S HN 0.383 nan 8.310 nan 0.000 0.448 208 F N 2.335 122.433 119.950 0.248 0.000 2.095 208 F HA -0.140 3.809 4.527 -0.964 0.000 0.298 208 F C 2.273 178.138 175.800 0.109 0.000 1.104 208 F CA 2.260 60.393 58.000 0.221 0.000 1.232 208 F CB -0.581 38.581 39.000 0.270 0.000 0.987 208 F HN 0.348 nan 8.300 nan 0.000 0.475 209 E N 0.981 121.226 120.200 0.075 0.000 2.035 209 E HA -0.352 3.331 4.350 -1.111 0.000 0.204 209 E C 2.084 178.571 176.600 -0.189 0.000 1.025 209 E CA 2.358 58.709 56.400 -0.082 0.000 0.835 209 E CB -0.785 28.909 29.700 -0.010 0.000 0.764 209 E HN 0.636 nan 8.360 nan 0.000 0.457 210 E N -1.844 118.227 120.200 -0.214 0.000 2.150 210 E HA -0.130 3.554 4.350 -1.111 0.000 0.193 210 E C 0.889 177.154 176.600 -0.558 0.000 0.985 210 E CA 1.009 57.119 56.400 -0.484 0.000 0.814 210 E CB -0.084 29.144 29.700 -0.787 0.000 0.752 210 E HN 0.396 nan 8.360 nan 0.000 0.466 211 F N -0.318 119.591 119.950 -0.068 0.000 2.688 211 F HA 0.151 4.006 4.527 -1.121 0.000 0.310 211 F C 1.220 176.963 175.800 -0.095 0.000 1.098 211 F CA -0.389 57.582 58.000 -0.049 0.000 1.228 211 F CB 0.364 39.373 39.000 0.015 0.000 1.042 211 F HN 0.055 nan 8.300 nan 0.000 0.557 212 L N 2.124 123.274 121.223 -0.122 0.000 2.046 212 L HA 0.002 3.676 4.340 -1.111 0.000 0.208 212 L C -0.793 176.020 176.870 -0.095 0.000 1.077 212 L CA 2.265 56.963 54.840 -0.236 0.000 0.747 212 L CB -1.617 40.058 42.059 -0.641 0.000 0.896 212 L HN -0.117 nan 8.230 nan 0.000 0.432 213 P HA -0.197 nan 4.420 nan 0.000 0.214 213 P C 2.001 179.307 177.300 0.010 0.000 1.163 213 P CA 1.421 64.496 63.100 -0.043 0.000 0.883 213 P CB -0.192 31.474 31.700 -0.056 0.000 0.788 214 L N -0.063 121.197 121.223 0.062 0.000 1.990 214 L HA -0.205 3.468 4.340 -1.111 0.000 0.213 214 L C 2.289 179.202 176.870 0.072 0.000 1.072 214 L CA 2.432 57.330 54.840 0.096 0.000 0.755 214 L CB -1.630 40.548 42.059 0.197 0.000 0.889 214 L HN -0.082 nan 8.230 nan 0.000 0.432 215 A N -0.562 122.308 122.820 0.084 0.000 1.917 215 A HA -0.225 3.428 4.320 -1.111 0.000 0.219 215 A C 2.423 180.037 177.584 0.051 0.000 1.182 215 A CA 2.432 54.513 52.037 0.073 0.000 0.633 215 A CB -1.298 17.764 19.000 0.103 0.000 0.819 215 A HN 0.660 nan 8.150 nan 0.000 0.448 216 A N -0.611 122.228 122.820 0.033 0.000 1.930 216 A HA -0.051 3.602 4.320 -1.111 0.000 0.215 216 A C 2.081 179.673 177.584 0.013 0.000 1.176 216 A CA 1.448 53.497 52.037 0.020 0.000 0.632 216 A CB -0.319 18.683 19.000 0.004 0.000 0.819 216 A HN 0.548 nan 8.150 nan 0.000 0.445 217 K N -0.269 120.139 120.400 0.014 0.000 2.026 217 K HA -0.125 3.528 4.320 -1.111 0.000 0.208 217 K C 2.409 179.018 176.600 0.015 0.000 1.048 217 K CA 1.518 57.812 56.287 0.011 0.000 0.929 217 K CB -0.346 32.163 32.500 0.015 0.000 0.713 217 K HN 0.429 nan 8.250 nan 0.000 0.439 218 S N 0.717 116.431 115.700 0.023 0.000 2.368 218 S HA -0.154 3.649 4.470 -1.111 0.000 0.224 218 S C 2.239 176.849 174.600 0.017 0.000 1.029 218 S CA 1.789 60.002 58.200 0.022 0.000 0.988 218 S CB -0.253 62.964 63.200 0.028 0.000 0.838 218 S HN 0.309 nan 8.310 nan 0.000 0.462 219 S N 0.373 116.086 115.700 0.021 0.000 2.355 219 S HA -0.045 3.758 4.470 -1.111 0.000 0.222 219 S C 2.059 176.666 174.600 0.012 0.000 1.031 219 S CA 1.837 60.049 58.200 0.020 0.000 0.993 219 S CB -0.677 62.541 63.200 0.030 0.000 0.859 219 S HN 0.620 nan 8.310 nan 0.000 0.453 220 S N 1.408 117.113 115.700 0.009 0.000 2.402 220 S HA 0.102 3.905 4.470 -1.111 0.000 0.229 220 S C 2.159 176.759 174.600 -0.000 0.000 1.021 220 S CA 0.886 59.087 58.200 0.001 0.000 0.974 220 S CB -0.557 62.640 63.200 -0.006 0.000 0.800 220 S HN 0.687 nan 8.310 nan 0.000 0.484 221 A N 1.903 124.725 122.820 0.002 0.000 1.898 221 A HA -0.029 3.624 4.320 -1.111 0.000 0.216 221 A C 2.138 179.723 177.584 0.002 0.000 1.181 221 A CA 1.213 53.251 52.037 0.002 0.000 0.620 221 A CB -0.509 18.494 19.000 0.005 0.000 0.819 221 A HN 0.335 nan 8.150 nan 0.000 0.442 222 M N -0.350 119.252 119.600 0.003 0.000 2.080 222 M HA -0.117 3.696 4.480 -1.111 0.000 0.260 222 M C 2.204 178.505 176.300 0.001 0.000 1.068 222 M CA 1.404 56.705 55.300 0.001 0.000 1.109 222 M CB -1.036 31.565 32.600 0.001 0.000 1.342 222 M HN 0.264 nan 8.290 nan 0.000 0.405 223 V N 0.227 120.142 119.914 0.003 0.000 2.427 223 V HA -0.226 3.227 4.120 -1.111 0.000 0.248 223 V C 2.399 178.493 176.094 0.000 0.000 1.051 223 V CA 1.040 63.342 62.300 0.003 0.000 1.048 223 V CB -0.799 31.026 31.823 0.004 0.000 0.666 223 V HN 0.349 nan 8.190 nan 0.000 0.456 224 L N 0.195 121.417 121.223 -0.002 0.000 2.017 224 L HA -0.130 3.543 4.340 -1.111 0.000 0.208 224 L C 2.446 179.315 176.870 -0.002 0.000 1.073 224 L CA 1.972 56.810 54.840 -0.003 0.000 0.745 224 L CB -0.813 41.243 42.059 -0.005 0.000 0.894 224 L HN 0.132 nan 8.230 nan 0.000 0.432 225 K N -0.420 119.980 120.400 -0.001 0.000 1.977 225 K HA -0.207 3.446 4.320 -1.111 0.000 0.218 225 K C 2.139 178.738 176.600 -0.001 0.000 1.051 225 K CA 2.329 58.616 56.287 -0.001 0.000 0.953 225 K CB -0.915 31.585 32.500 -0.001 0.000 0.727 225 K HN 0.379 nan 8.250 nan 0.000 0.445 226 M N 0.688 120.288 119.600 -0.001 0.000 2.116 226 M HA -0.243 3.570 4.480 -1.111 0.000 0.255 226 M C 2.268 178.568 176.300 0.000 0.000 1.075 226 M CA 1.489 56.788 55.300 -0.001 0.000 1.087 226 M CB -0.595 32.004 32.600 -0.001 0.000 1.340 226 M HN -0.088 nan 8.290 nan 0.000 0.402 227 V N 0.284 120.199 119.914 0.001 0.000 2.252 227 V HA -0.332 3.121 4.120 -1.111 0.000 0.249 227 V C 2.255 178.351 176.094 0.002 0.000 1.056 227 V CA 2.510 64.811 62.300 0.002 0.000 1.022 227 V CB -0.726 31.098 31.823 0.002 0.000 0.641 227 V HN 0.560 nan 8.190 nan 0.000 0.445 228 E N -0.056 120.144 120.200 0.001 0.000 2.085 228 E HA -0.248 3.436 4.350 -1.111 0.000 0.194 228 E C 1.749 178.350 176.600 0.001 0.000 0.994 228 E CA 1.415 57.816 56.400 0.001 0.000 0.801 228 E CB -0.215 29.485 29.700 0.001 0.000 0.743 228 E HN 0.465 nan 8.360 nan 0.000 0.453 229 L N 0.410 121.634 121.223 0.000 0.000 2.642 229 L HA 0.036 3.709 4.340 -1.111 0.000 0.236 229 L C -0.025 176.845 176.870 -0.000 0.000 1.169 229 L CA 0.893 55.733 54.840 -0.000 0.000 0.851 229 L CB -0.798 41.260 42.059 -0.002 0.000 0.968 229 L HN 0.163 nan 8.230 nan 0.000 0.453 230 L N 0.000 121.224 121.223 0.001 0.000 2.949 230 L HA 0.000 3.673 4.340 -1.111 0.000 0.249 230 L CA 0.000 54.842 54.840 0.003 0.000 0.813 230 L CB 0.000 42.061 42.059 0.003 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502