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 3bwn_1_D DATA FIRST_RESID 19 DATA SEQUENCE PMSDFVVNLD HGDPTAYEEY WRKMGDRCTV TIRGCDLMSY FSDMTNLCWF DATA SEQUENCE LEPELEDAIK DLHGVVGNAA TEDRYIVVGT GSTQLCQAAV HALSSLARSQ DATA SEQUENCE PVSVVAAAPF YSTYVEETTY VRSGMYKWEG DAWGFDKKGP YIELVTSPNN DATA SEQUENCE PDGTIRETVV NXXXXXXAKV IHDFAYYWPH YTPITRRQDH DIMLFTFSKI DATA SEQUENCE TGHAGSRIGW ALVKDKEVAK KMVEYIIVNS IGVSKESQVR TAKILNVLKE DATA SEQUENCE TCKSESESEN FFKYGREMMK NRWEKLREVV KESDAFTLPK YPEAFCNYFG DATA SEQUENCE KSLESYPAFA WLGTKEETDL VSELRRHKVM SRAGERCGSD KKHVRVSMLS DATA SEQUENCE REDVFNVFLE RLANM 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.232 177.300 -0.113 0.000 1.155 19 P CA 0.000 63.131 63.100 0.052 0.000 0.800 19 P CB 0.000 31.742 31.700 0.070 0.000 0.726 20 M N -0.502 118.773 119.600 -0.542 0.000 2.491 20 M HA 0.116 4.596 4.480 -0.000 0.000 0.259 20 M C 1.872 177.325 176.300 -1.412 0.000 1.163 20 M CA 1.002 55.433 55.300 -1.448 0.000 1.109 20 M CB -0.163 32.036 32.600 -0.668 0.000 1.353 20 M HN 0.481 nan 8.290 nan 0.000 0.500 21 S N 0.338 115.684 115.700 -0.589 0.000 2.402 21 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 21 S C 1.248 175.782 174.600 -0.109 0.000 1.021 21 S CA 1.414 59.446 58.200 -0.281 0.000 0.974 21 S CB -0.205 62.912 63.200 -0.137 0.000 0.800 21 S HN 0.399 nan 8.310 nan 0.000 0.484 22 D N 0.542 120.967 120.400 0.041 0.000 2.363 22 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 22 D C -0.154 176.363 176.300 0.362 0.000 0.994 22 D CA 0.173 54.308 54.000 0.225 0.000 0.890 22 D CB -0.257 40.686 40.800 0.239 0.000 0.906 22 D HN 0.512 nan 8.370 nan 0.000 0.530 23 F N 1.423 121.383 119.950 0.017 0.000 2.490 23 F HA 0.104 4.631 4.527 -0.000 0.000 0.357 23 F C 0.844 176.659 175.800 0.025 0.000 1.166 23 F CA -0.737 57.276 58.000 0.022 0.000 1.116 23 F CB 0.498 39.511 39.000 0.023 0.000 1.171 23 F HN -0.347 nan 8.300 nan 0.000 0.576 24 V N 5.353 125.372 119.914 0.175 0.000 2.530 24 V HA 0.104 4.224 4.120 -0.000 0.000 0.282 24 V C 0.039 176.192 176.094 0.098 0.000 1.048 24 V CA -0.369 62.001 62.300 0.116 0.000 0.997 24 V CB 1.733 33.601 31.823 0.074 0.000 0.987 24 V HN 0.360 nan 8.190 nan 0.000 0.477 25 V N 6.197 126.166 119.914 0.092 0.000 2.311 25 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 25 V C 0.230 176.324 176.094 0.001 0.000 1.022 25 V CA -0.600 61.740 62.300 0.066 0.000 0.830 25 V CB 1.427 33.317 31.823 0.111 0.000 1.012 25 V HN 0.860 nan 8.190 nan 0.000 0.452 26 N N 5.874 124.549 118.700 -0.041 0.000 2.558 26 N HA 0.289 5.029 4.740 -0.000 0.000 0.233 26 N C 0.026 175.361 175.510 -0.292 0.000 1.038 26 N CA -0.144 52.820 53.050 -0.143 0.000 0.934 26 N CB 0.871 39.287 38.487 -0.119 0.000 1.175 26 N HN 0.635 nan 8.380 nan 0.000 0.512 27 L N 2.085 123.161 121.223 -0.246 0.000 2.928 27 L HA 0.188 4.528 4.340 -0.000 0.000 0.246 27 L C 0.945 177.708 176.870 -0.178 0.000 1.239 27 L CA -0.089 54.598 54.840 -0.255 0.000 1.035 27 L CB 0.224 42.073 42.059 -0.350 0.000 1.360 27 L HN 0.415 nan 8.230 nan 0.000 0.529 28 D N -0.313 119.942 120.400 -0.243 0.000 2.214 28 D HA -0.090 4.550 4.640 -0.000 0.000 0.217 28 D C 0.917 177.211 176.300 -0.011 0.000 0.973 28 D CA 0.638 54.575 54.000 -0.106 0.000 0.880 28 D CB 0.243 40.984 40.800 -0.098 0.000 1.031 28 D HN 0.456 nan 8.370 nan 0.000 0.468 29 H N -1.907 117.221 119.070 0.097 0.000 2.551 29 H HA 0.532 5.088 4.556 -0.000 0.000 0.358 29 H C 0.785 176.217 175.328 0.174 0.000 1.151 29 H CA -0.513 55.611 56.048 0.128 0.000 1.374 29 H CB 1.152 30.962 29.762 0.081 0.000 1.473 29 H HN 0.020 nan 8.280 nan 0.000 0.574 30 G N 1.339 110.404 108.800 0.442 0.000 3.709 30 G HA2 0.012 3.972 3.960 -0.000 0.000 0.272 30 G HA3 0.012 3.972 3.960 -0.000 0.000 0.272 30 G C -0.394 174.639 174.900 0.221 0.000 1.259 30 G CA -0.432 44.846 45.100 0.297 0.000 1.512 30 G HN 0.808 nan 8.290 nan 0.000 0.625 31 D N 1.678 122.275 120.400 0.327 0.000 2.363 31 D HA 0.132 4.772 4.640 -0.000 0.000 0.263 31 D C -1.567 174.801 176.300 0.114 0.000 1.258 31 D CA -1.841 52.248 54.000 0.147 0.000 0.907 31 D CB 1.364 42.162 40.800 -0.003 0.000 1.107 31 D HN 0.119 nan 8.370 nan 0.000 0.495 32 P HA 0.053 nan 4.420 nan 0.000 0.218 32 P C 0.349 177.722 177.300 0.123 0.000 1.793 32 P CA -0.132 63.051 63.100 0.140 0.000 0.941 32 P CB -0.484 31.376 31.700 0.267 0.000 1.919 33 T N -3.163 111.425 114.554 0.056 0.000 3.163 33 T HA 0.035 4.385 4.350 -0.000 0.000 0.260 33 T C 1.759 176.465 174.700 0.009 0.000 1.156 33 T CA 0.639 62.765 62.100 0.043 0.000 1.072 33 T CB -0.325 68.565 68.868 0.036 0.000 0.937 33 T HN 0.127 nan 8.240 nan 0.000 0.528 34 A N 0.803 123.559 122.820 -0.106 0.000 2.019 34 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 34 A C 1.622 179.107 177.584 -0.165 0.000 1.164 34 A CA 0.814 52.708 52.037 -0.238 0.000 0.644 34 A CB -0.833 17.879 19.000 -0.479 0.000 0.805 34 A HN 0.638 nan 8.150 nan 0.000 0.449 35 Y N -0.674 119.733 120.300 0.178 0.000 2.466 35 Y HA 0.156 4.706 4.550 -0.000 0.000 0.272 35 Y C 2.010 178.084 175.900 0.289 0.000 1.169 35 Y CA 0.303 58.567 58.100 0.273 0.000 1.285 35 Y CB -0.148 38.538 38.460 0.376 0.000 1.078 35 Y HN 0.489 nan 8.280 nan 0.000 0.523 36 E N 0.661 121.038 120.200 0.295 0.000 2.077 36 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 36 E C 2.021 178.738 176.600 0.194 0.000 0.989 36 E CA 1.036 57.568 56.400 0.220 0.000 0.800 36 E CB 0.179 29.947 29.700 0.113 0.000 0.746 36 E HN 0.283 nan 8.360 nan 0.000 0.452 37 E N 0.126 120.417 120.200 0.152 0.000 2.058 37 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 37 E C 1.855 178.479 176.600 0.039 0.000 0.997 37 E CA 1.203 57.661 56.400 0.098 0.000 0.801 37 E CB -0.525 29.239 29.700 0.107 0.000 0.746 37 E HN 0.430 nan 8.360 nan 0.000 0.450 38 Y N -0.604 119.620 120.300 -0.128 0.000 2.151 38 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 38 Y C 2.092 177.711 175.900 -0.468 0.000 1.166 38 Y CA 2.337 60.144 58.100 -0.489 0.000 1.163 38 Y CB -0.606 37.366 38.460 -0.813 0.000 0.974 38 Y HN 0.073 nan 8.280 nan 0.000 0.511 39 W N 0.063 121.416 121.300 0.089 0.000 2.436 39 W HA -0.007 4.653 4.660 -0.000 0.000 0.284 39 W C 2.772 179.249 176.519 -0.070 0.000 1.225 39 W CA 1.115 58.470 57.345 0.016 0.000 1.271 39 W CB -0.332 29.193 29.460 0.108 0.000 1.114 39 W HN -0.136 nan 8.180 nan 0.000 0.559 40 R N 1.217 121.789 120.500 0.121 0.000 2.070 40 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 40 R C 1.993 178.265 176.300 -0.046 0.000 1.137 40 R CA 1.737 57.864 56.100 0.046 0.000 0.945 40 R CB -0.357 29.969 30.300 0.042 0.000 0.845 40 R HN 0.041 nan 8.270 nan 0.000 0.430 41 K N -0.339 119.982 120.400 -0.132 0.000 2.144 41 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 41 K C 2.036 178.486 176.600 -0.250 0.000 1.047 41 K CA 1.967 58.126 56.287 -0.213 0.000 0.927 41 K CB -0.069 32.232 32.500 -0.331 0.000 0.716 41 K HN 0.173 nan 8.250 nan 0.000 0.454 42 M N -0.210 119.205 119.600 -0.308 0.000 2.374 42 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 42 M C 1.368 177.614 176.300 -0.090 0.000 1.067 42 M CA 1.289 56.436 55.300 -0.255 0.000 1.103 42 M CB -1.182 31.279 32.600 -0.231 0.000 1.402 42 M HN 0.401 nan 8.290 nan 0.000 0.444 43 G N 1.241 110.015 108.800 -0.043 0.000 2.564 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 43 G C 0.208 175.113 174.900 0.008 0.000 1.242 43 G CA 0.183 45.274 45.100 -0.015 0.000 0.951 43 G HN 0.444 nan 8.290 nan 0.000 0.564 44 D N 1.343 121.743 120.400 -0.000 0.000 2.378 44 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 44 D C 2.378 178.682 176.300 0.007 0.000 1.012 44 D CA 1.030 55.033 54.000 0.005 0.000 0.905 44 D CB -0.069 40.730 40.800 -0.001 0.000 0.895 44 D HN 0.633 nan 8.370 nan 0.000 0.532 45 R N 0.082 120.588 120.500 0.010 0.000 2.189 45 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 45 R C 1.798 178.114 176.300 0.026 0.000 1.074 45 R CA 0.584 56.692 56.100 0.013 0.000 0.991 45 R CB -0.512 29.794 30.300 0.010 0.000 0.883 45 R HN 0.091 nan 8.270 nan 0.000 0.457 46 C N 1.085 120.414 119.300 0.049 0.000 2.696 46 C HA 0.161 4.621 4.460 -0.000 0.000 0.264 46 C C 0.752 175.743 174.990 0.001 0.000 1.288 46 C CA -0.242 58.803 59.018 0.046 0.000 1.717 46 C CB -0.515 27.299 27.740 0.124 0.000 1.893 46 C HN 0.390 nan 8.230 nan 0.000 0.577 47 T N 1.528 116.085 114.554 0.005 0.000 2.946 47 T HA 0.241 4.591 4.350 -0.000 0.000 0.311 47 T C -0.116 174.570 174.700 -0.022 0.000 1.063 47 T CA 0.731 62.827 62.100 -0.006 0.000 1.139 47 T CB 0.770 69.637 68.868 -0.001 0.000 0.994 47 T HN 0.070 nan 8.240 nan 0.000 0.547 48 V N 3.333 123.231 119.914 -0.026 0.000 2.487 48 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 48 V C 0.127 176.206 176.094 -0.026 0.000 1.028 48 V CA -0.652 61.626 62.300 -0.036 0.000 0.860 48 V CB 2.223 34.016 31.823 -0.051 0.000 0.991 48 V HN 0.982 nan 8.190 nan 0.000 0.427 49 T N 6.794 121.333 114.554 -0.026 0.000 2.809 49 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 49 T C -0.271 174.416 174.700 -0.022 0.000 1.015 49 T CA -0.081 62.007 62.100 -0.020 0.000 0.954 49 T CB 0.318 69.176 68.868 -0.017 0.000 0.950 49 T HN 0.375 nan 8.240 nan 0.000 0.450 50 I N 4.151 124.708 120.570 -0.020 0.000 2.330 50 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 50 I C 0.744 176.851 176.117 -0.017 0.000 1.001 50 I CA -0.894 60.394 61.300 -0.020 0.000 1.193 50 I CB 1.092 39.079 38.000 -0.022 0.000 1.345 50 I HN 0.319 nan 8.210 nan 0.000 0.461 51 R N 3.510 124.000 120.500 -0.016 0.000 2.560 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 51 R C 1.311 177.602 176.300 -0.016 0.000 1.074 51 R CA -0.208 55.884 56.100 -0.015 0.000 1.140 51 R CB 0.751 31.043 30.300 -0.013 0.000 1.073 51 R HN 0.826 nan 8.270 nan 0.000 0.527 52 G N 0.317 109.108 108.800 -0.015 0.000 2.471 52 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 52 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 52 G C 1.117 176.006 174.900 -0.019 0.000 1.125 52 G CA 0.670 45.760 45.100 -0.017 0.000 0.775 52 G HN 0.762 nan 8.290 nan 0.000 0.548 53 C N -0.077 119.213 119.300 -0.016 0.000 2.614 53 C HA 0.390 4.850 4.460 -0.000 0.000 0.299 53 C C -0.139 174.842 174.990 -0.016 0.000 1.293 53 C CA -1.713 57.295 59.018 -0.017 0.000 1.713 53 C CB -0.906 26.827 27.740 -0.012 0.000 1.890 53 C HN 0.081 nan 8.230 nan 0.000 0.602 54 D N 0.776 121.166 120.400 -0.017 0.000 2.312 54 D HA 0.422 5.062 4.640 -0.000 0.000 0.248 54 D C 0.958 177.246 176.300 -0.020 0.000 1.086 54 D CA -0.129 53.862 54.000 -0.015 0.000 0.948 54 D CB 0.732 41.522 40.800 -0.016 0.000 1.162 54 D HN 0.365 nan 8.370 nan 0.000 0.446 55 L N 0.075 121.290 121.223 -0.012 0.000 3.737 55 L HA -0.287 4.053 4.340 -0.000 0.000 0.418 55 L C 1.264 178.111 176.870 -0.039 0.000 1.216 55 L CA 0.108 54.939 54.840 -0.015 0.000 0.915 55 L CB -1.446 40.603 42.059 -0.016 0.000 1.834 55 L HN 0.466 nan 8.230 nan 0.000 0.943 56 M N -1.478 118.095 119.600 -0.044 0.000 2.357 56 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 56 M C 1.443 177.660 176.300 -0.137 0.000 1.095 56 M CA 0.869 56.117 55.300 -0.086 0.000 1.156 56 M CB 0.160 32.719 32.600 -0.067 0.000 1.365 56 M HN 0.421 nan 8.290 nan 0.000 0.447 57 S N -0.525 115.129 115.700 -0.075 0.000 2.579 57 S HA 0.013 4.483 4.470 -0.000 0.000 0.275 57 S C 0.771 175.264 174.600 -0.179 0.000 1.345 57 S CA -0.277 57.868 58.200 -0.092 0.000 1.031 57 S CB 0.437 63.681 63.200 0.073 0.000 0.892 57 S HN 0.302 nan 8.310 nan 0.000 0.529 58 Y N 1.813 121.925 120.300 -0.314 0.000 2.315 58 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 58 Y C 0.394 176.135 175.900 -0.264 0.000 1.154 58 Y CA 0.820 58.666 58.100 -0.423 0.000 1.229 58 Y CB 0.014 37.970 38.460 -0.841 0.000 0.980 58 Y HN 0.488 nan 8.280 nan 0.000 0.540 59 F N -1.471 118.671 119.950 0.321 0.000 2.421 59 F HA 0.287 4.814 4.527 -0.000 0.000 0.337 59 F C 1.030 176.986 175.800 0.260 0.000 1.105 59 F CA -0.674 57.521 58.000 0.325 0.000 1.049 59 F CB 1.456 40.505 39.000 0.081 0.000 1.139 59 F HN -0.342 nan 8.300 nan 0.000 0.479 60 S N -0.367 115.628 115.700 0.491 0.000 2.506 60 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 60 S C -0.374 174.361 174.600 0.226 0.000 1.066 60 S CA 0.318 58.690 58.200 0.287 0.000 0.940 60 S CB 0.261 63.603 63.200 0.237 0.000 0.818 60 S HN 0.675 nan 8.310 nan 0.000 0.518 61 D N 0.257 120.818 120.400 0.269 0.000 2.333 61 D HA 0.202 4.842 4.640 -0.000 0.000 0.225 61 D C 0.002 176.419 176.300 0.195 0.000 1.345 61 D CA -0.140 53.965 54.000 0.176 0.000 0.971 61 D CB 0.844 41.712 40.800 0.114 0.000 1.451 61 D HN -0.098 nan 8.370 nan 0.000 0.561 62 M N 1.210 120.871 119.600 0.103 0.000 2.557 62 M HA -0.013 4.467 4.480 -0.000 0.000 0.259 62 M C 1.697 178.027 176.300 0.050 0.000 1.086 62 M CA 0.774 56.094 55.300 0.033 0.000 1.096 62 M CB -0.902 31.610 32.600 -0.146 0.000 1.424 62 M HN 0.222 nan 8.290 nan 0.000 0.488 63 T N 0.554 115.141 114.554 0.056 0.000 3.055 63 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 63 T C 0.987 175.730 174.700 0.071 0.000 1.111 63 T CA 0.406 62.535 62.100 0.048 0.000 1.118 63 T CB -0.107 68.782 68.868 0.035 0.000 0.909 63 T HN 0.298 nan 8.240 nan 0.000 0.501 64 N N 0.960 119.719 118.700 0.097 0.000 2.487 64 N HA 0.164 4.904 4.740 -0.000 0.000 0.292 64 N C 0.821 176.394 175.510 0.105 0.000 1.108 64 N CA -0.401 52.703 53.050 0.091 0.000 0.956 64 N CB 1.538 40.063 38.487 0.064 0.000 1.176 64 N HN -0.052 nan 8.380 nan 0.000 0.484 65 L N 2.784 124.056 121.223 0.081 0.000 1.970 65 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 65 L C 1.092 177.923 176.870 -0.065 0.000 1.071 65 L CA 1.627 56.481 54.840 0.024 0.000 0.751 65 L CB -0.554 41.481 42.059 -0.040 0.000 0.889 65 L HN 0.642 nan 8.230 nan 0.000 0.432 66 C N 2.424 121.607 119.300 -0.195 0.000 2.428 66 C HA 0.071 4.531 4.460 -0.000 0.000 0.362 66 C C 1.730 176.474 174.990 -0.410 0.000 1.114 66 C CA -0.709 57.974 59.018 -0.557 0.000 1.473 66 C CB -1.822 25.575 27.740 -0.572 0.000 2.003 66 C HN 0.734 nan 8.230 nan 0.000 0.526 67 W N 3.913 125.135 121.300 -0.130 0.000 2.825 67 W HA 0.037 4.697 4.660 -0.000 0.000 0.243 67 W C 0.929 177.539 176.519 0.151 0.000 1.293 67 W CA -0.109 57.267 57.345 0.052 0.000 1.403 67 W CB -1.059 28.500 29.460 0.164 0.000 1.134 67 W HN 0.818 nan 8.180 nan 0.000 0.666 68 F N 0.138 120.092 119.950 0.007 0.000 2.664 68 F HA 0.435 4.962 4.527 -0.000 0.000 0.303 68 F C 0.251 176.072 175.800 0.035 0.000 1.092 68 F CA -0.993 57.044 58.000 0.060 0.000 1.305 68 F CB -0.982 37.879 39.000 -0.233 0.000 1.054 68 F HN -0.236 nan 8.300 nan 0.000 0.565 69 L N 2.489 123.649 121.223 -0.105 0.000 2.281 69 L HA 0.375 4.715 4.340 -0.000 0.000 0.285 69 L C 0.076 176.958 176.870 0.020 0.000 1.074 69 L CA -0.463 54.341 54.840 -0.059 0.000 0.817 69 L CB 0.299 42.265 42.059 -0.155 0.000 1.168 69 L HN 0.013 nan 8.230 nan 0.000 0.434 70 E N 6.627 126.846 120.200 0.032 0.000 2.384 70 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 70 E C -1.837 174.751 176.600 -0.020 0.000 1.012 70 E CA -1.605 54.806 56.400 0.018 0.000 0.901 70 E CB 0.960 30.661 29.700 0.001 0.000 0.967 70 E HN 0.503 nan 8.360 nan 0.000 0.435 71 P HA -0.125 nan 4.420 nan 0.000 0.217 71 P C 0.780 178.047 177.300 -0.055 0.000 1.151 71 P CA 1.147 64.230 63.100 -0.028 0.000 0.828 71 P CB 0.321 32.015 31.700 -0.010 0.000 0.788 72 E N -0.323 119.843 120.200 -0.056 0.000 2.070 72 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 72 E C 1.923 178.450 176.600 -0.122 0.000 1.004 72 E CA 1.101 57.453 56.400 -0.080 0.000 0.805 72 E CB -0.991 28.663 29.700 -0.076 0.000 0.744 72 E HN 0.168 nan 8.360 nan 0.000 0.451 73 L N 1.492 122.636 121.223 -0.132 0.000 2.056 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 73 L C 2.363 179.098 176.870 -0.226 0.000 1.078 73 L CA 1.907 56.629 54.840 -0.196 0.000 0.749 73 L CB -0.334 41.617 42.059 -0.179 0.000 0.901 73 L HN 0.085 nan 8.230 nan 0.000 0.433 74 E N -0.659 119.443 120.200 -0.163 0.000 2.085 74 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 74 E C 1.577 178.081 176.600 -0.159 0.000 0.994 74 E CA 1.721 58.026 56.400 -0.159 0.000 0.801 74 E CB -0.076 29.567 29.700 -0.096 0.000 0.743 74 E HN 0.571 nan 8.360 nan 0.000 0.453 75 D N 0.075 120.398 120.400 -0.128 0.000 2.178 75 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 75 D C 1.805 178.025 176.300 -0.134 0.000 0.974 75 D CA 1.140 55.075 54.000 -0.109 0.000 0.841 75 D CB -0.271 40.480 40.800 -0.082 0.000 0.953 75 D HN 0.318 nan 8.370 nan 0.000 0.478 76 A N 1.110 123.822 122.820 -0.181 0.000 1.902 76 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 76 A C 2.109 179.527 177.584 -0.276 0.000 1.181 76 A CA 0.880 52.786 52.037 -0.217 0.000 0.623 76 A CB -0.380 18.461 19.000 -0.266 0.000 0.818 76 A HN 0.081 nan 8.150 nan 0.000 0.443 77 I N 0.021 120.358 120.570 -0.388 0.000 2.163 77 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 77 I C 2.256 178.268 176.117 -0.174 0.000 1.081 77 I CA 1.556 62.535 61.300 -0.536 0.000 1.353 77 I CB -1.397 36.118 38.000 -0.809 0.000 1.054 77 I HN 0.320 nan 8.210 nan 0.000 0.407 78 K N 0.548 120.879 120.400 -0.115 0.000 2.063 78 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 78 K C 1.724 178.330 176.600 0.010 0.000 1.048 78 K CA 1.860 58.137 56.287 -0.015 0.000 0.928 78 K CB -0.179 32.294 32.500 -0.044 0.000 0.713 78 K HN 0.275 nan 8.250 nan 0.000 0.442 79 D N 0.794 121.173 120.400 -0.034 0.000 2.117 79 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 79 D C 1.751 178.059 176.300 0.014 0.000 0.982 79 D CA 0.668 54.661 54.000 -0.012 0.000 0.828 79 D CB -0.076 40.702 40.800 -0.037 0.000 0.967 79 D HN 0.053 nan 8.370 nan 0.000 0.464 80 L N 0.344 121.552 121.223 -0.025 0.000 2.056 80 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 80 L C 2.122 179.033 176.870 0.069 0.000 1.078 80 L CA 1.442 56.286 54.840 0.006 0.000 0.749 80 L CB -0.288 41.720 42.059 -0.086 0.000 0.901 80 L HN 0.234 nan 8.230 nan 0.000 0.433 81 H N -0.861 118.264 119.070 0.093 0.000 2.491 81 H HA -0.067 4.489 4.556 -0.000 0.000 0.290 81 H C 2.003 177.345 175.328 0.022 0.000 1.050 81 H CA 1.133 57.208 56.048 0.044 0.000 1.309 81 H CB -0.082 29.683 29.762 0.005 0.000 1.392 81 H HN 0.416 nan 8.280 nan 0.000 0.554 82 G N 0.052 108.935 108.800 0.138 0.000 2.396 82 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 82 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 82 G C 1.918 176.872 174.900 0.089 0.000 1.166 82 G CA 0.661 45.814 45.100 0.087 0.000 0.793 82 G HN 0.248 nan 8.290 nan 0.000 0.533 83 V N 0.509 120.488 119.914 0.109 0.000 2.358 83 V HA -0.119 4.000 4.120 -0.000 0.000 0.246 83 V C 2.923 179.148 176.094 0.218 0.000 1.047 83 V CA 1.406 63.798 62.300 0.154 0.000 1.035 83 V CB -0.061 31.867 31.823 0.175 0.000 0.658 83 V HN 0.233 nan 8.190 nan 0.000 0.452 84 V N -0.091 119.909 119.914 0.142 0.000 2.788 84 V HA 0.238 4.358 4.120 -0.000 0.000 0.251 84 V C 1.860 177.950 176.094 -0.007 0.000 1.068 84 V CA 1.250 63.550 62.300 -0.001 0.000 1.090 84 V CB -0.534 31.207 31.823 -0.137 0.000 0.710 84 V HN 0.737 nan 8.190 nan 0.000 0.467 85 G N 2.088 110.901 108.800 0.021 0.000 2.176 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 85 G C 0.551 175.425 174.900 -0.043 0.000 1.024 85 G CA 0.673 45.780 45.100 0.011 0.000 0.755 85 G HN 0.674 nan 8.290 nan 0.000 0.507 86 N N -0.109 118.528 118.700 -0.105 0.000 2.405 86 N HA 0.508 5.248 4.740 -0.000 0.000 0.175 86 N C 0.719 176.256 175.510 0.044 0.000 1.051 86 N CA 1.189 54.142 53.050 -0.161 0.000 0.899 86 N CB 0.239 38.363 38.487 -0.605 0.000 1.000 86 N HN 1.500 nan 8.380 nan 0.000 0.451 87 A N -0.464 122.380 122.820 0.039 0.000 2.574 87 A HA 0.793 5.112 4.320 -0.000 0.000 0.297 87 A C -1.292 176.260 177.584 -0.053 0.000 1.062 87 A CA -0.550 51.493 52.037 0.011 0.000 0.686 87 A CB 1.151 20.182 19.000 0.051 0.000 1.285 87 A HN 0.337 nan 8.150 nan 0.000 0.403 88 A N 0.799 123.600 122.820 -0.032 0.000 2.362 88 A HA 0.554 4.873 4.320 -0.000 0.000 0.276 88 A C 1.049 178.604 177.584 -0.048 0.000 1.153 88 A CA 0.462 52.478 52.037 -0.035 0.000 0.813 88 A CB -0.258 18.724 19.000 -0.029 0.000 1.081 88 A HN 1.728 nan 8.150 nan 0.000 0.507 89 T N -0.685 113.840 114.554 -0.048 0.000 2.985 89 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 89 T C 0.539 175.211 174.700 -0.047 0.000 1.021 89 T CA 0.254 62.327 62.100 -0.045 0.000 0.957 89 T CB -0.178 68.670 68.868 -0.034 0.000 1.047 89 T HN 0.764 nan 8.240 nan 0.000 0.511 90 E N 2.385 122.558 120.200 -0.046 0.000 2.390 90 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 90 E C -0.690 175.861 176.600 -0.081 0.000 1.076 90 E CA -0.134 56.230 56.400 -0.060 0.000 0.905 90 E CB 0.131 29.803 29.700 -0.045 0.000 0.984 90 E HN 0.217 nan 8.360 nan 0.000 0.427 91 D N 0.717 121.049 120.400 -0.112 0.000 2.723 91 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 91 D C -0.116 176.072 176.300 -0.186 0.000 1.138 91 D CA 1.489 55.405 54.000 -0.141 0.000 0.676 91 D CB -0.894 39.856 40.800 -0.084 0.000 1.069 91 D HN 0.729 nan 8.370 nan 0.000 0.430 92 R N -1.641 118.693 120.500 -0.277 0.000 2.728 92 R HA 0.520 4.860 4.340 -0.000 0.000 0.274 92 R C -1.454 174.599 176.300 -0.411 0.000 1.030 92 R CA -0.907 55.023 56.100 -0.282 0.000 0.876 92 R CB 0.759 31.025 30.300 -0.056 0.000 1.259 92 R HN -0.117 nan 8.270 nan 0.000 0.468 93 Y N 0.911 121.224 120.300 0.020 0.000 2.341 93 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 93 Y C 0.384 176.302 175.900 0.030 0.000 1.014 93 Y CA -0.914 57.193 58.100 0.011 0.000 1.111 93 Y CB 1.681 40.142 38.460 0.003 0.000 1.194 93 Y HN 0.271 nan 8.280 nan 0.000 0.462 94 I N 4.496 125.153 120.570 0.144 0.000 2.315 94 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 94 I C -0.762 175.414 176.117 0.098 0.000 1.006 94 I CA -0.778 60.597 61.300 0.126 0.000 1.265 94 I CB 0.799 38.826 38.000 0.046 0.000 1.387 94 I HN 0.261 nan 8.210 nan 0.000 0.475 95 V N 7.450 127.445 119.914 0.135 0.000 2.398 95 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 95 V C 0.090 176.281 176.094 0.162 0.000 1.026 95 V CA -0.662 61.681 62.300 0.072 0.000 0.868 95 V CB 2.233 34.098 31.823 0.070 0.000 0.982 95 V HN 0.494 nan 8.190 nan 0.000 0.443 96 V N 4.609 124.594 119.914 0.118 0.000 2.617 96 V HA 0.988 5.108 4.120 -0.000 0.000 0.298 96 V C 0.465 176.743 176.094 0.306 0.000 1.048 96 V CA 0.452 62.895 62.300 0.239 0.000 0.964 96 V CB 1.681 33.619 31.823 0.190 0.000 1.004 96 V HN 1.034 nan 8.190 nan 0.000 0.466 97 G N 1.921 110.880 108.800 0.264 0.000 2.695 97 G HA2 0.437 4.397 3.960 -0.000 0.000 0.290 97 G HA3 0.437 4.397 3.960 -0.000 0.000 0.290 97 G C -0.594 174.405 174.900 0.164 0.000 1.410 97 G CA -0.104 45.124 45.100 0.214 0.000 0.844 97 G HN 0.787 nan 8.290 nan 0.000 0.478 98 T N 0.324 114.948 114.554 0.117 0.000 2.978 98 T HA 0.512 4.861 4.350 -0.000 0.000 0.278 98 T C 0.959 175.719 174.700 0.100 0.000 0.945 98 T CA 1.433 63.590 62.100 0.095 0.000 1.070 98 T CB -1.211 67.692 68.868 0.059 0.000 0.948 98 T HN 2.328 nan 8.240 nan 0.000 0.617 99 G N 3.180 112.050 108.800 0.117 0.000 2.819 99 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.682 99 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.682 99 G C 0.796 175.748 174.900 0.087 0.000 1.481 99 G CA -0.037 45.124 45.100 0.101 0.000 0.904 99 G HN 0.912 nan 8.290 nan 0.000 0.563 100 S N -0.764 114.966 115.700 0.051 0.000 2.399 100 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 100 S C 2.643 177.269 174.600 0.044 0.000 1.022 100 S CA 2.636 60.849 58.200 0.021 0.000 0.983 100 S CB -0.553 62.626 63.200 -0.036 0.000 0.803 100 S HN 1.932 nan 8.310 nan 0.000 0.480 101 T N 1.022 115.612 114.554 0.061 0.000 2.620 101 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 101 T C 1.889 176.634 174.700 0.075 0.000 1.044 101 T CA 2.419 64.563 62.100 0.072 0.000 1.161 101 T CB -0.685 68.220 68.868 0.061 0.000 0.862 101 T HN 0.728 nan 8.240 nan 0.000 0.438 102 Q N -0.861 118.995 119.800 0.094 0.000 2.167 102 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 102 Q C 2.263 178.322 176.000 0.097 0.000 0.970 102 Q CA 0.950 56.835 55.803 0.136 0.000 0.855 102 Q CB -0.160 28.669 28.738 0.152 0.000 0.911 102 Q HN 0.425 nan 8.270 nan 0.000 0.438 103 L N 0.200 121.465 121.223 0.071 0.000 2.093 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 103 L C 2.465 179.312 176.870 -0.039 0.000 1.085 103 L CA 1.240 56.101 54.840 0.035 0.000 0.755 103 L CB -1.255 40.840 42.059 0.059 0.000 0.904 103 L HN 0.473 nan 8.230 nan 0.000 0.435 104 C N -0.761 118.521 119.300 -0.030 0.000 2.457 104 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 104 C C 2.779 177.683 174.990 -0.144 0.000 1.309 104 C CA 0.463 59.438 59.018 -0.072 0.000 1.735 104 C CB -0.563 27.182 27.740 0.009 0.000 1.992 104 C HN 0.580 nan 8.230 nan 0.000 0.493 105 Q N 0.736 120.464 119.800 -0.119 0.000 2.050 105 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 105 Q C 2.539 178.234 176.000 -0.509 0.000 0.980 105 Q CA 1.840 57.523 55.803 -0.200 0.000 0.840 105 Q CB -0.425 28.319 28.738 0.010 0.000 0.898 105 Q HN 0.763 nan 8.270 nan 0.000 0.424 106 A N 1.381 123.794 122.820 -0.678 0.000 1.917 106 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 106 A C 2.315 179.665 177.584 -0.390 0.000 1.182 106 A CA 1.861 53.372 52.037 -0.876 0.000 0.633 106 A CB -0.824 17.962 19.000 -0.356 0.000 0.819 106 A HN 0.423 nan 8.150 nan 0.000 0.448 107 A N -1.019 121.655 122.820 -0.243 0.000 1.968 107 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 107 A C 2.216 179.697 177.584 -0.172 0.000 1.169 107 A CA 1.518 53.459 52.037 -0.160 0.000 0.638 107 A CB -0.666 18.253 19.000 -0.136 0.000 0.812 107 A HN 0.348 nan 8.150 nan 0.000 0.446 108 V N -0.478 119.292 119.914 -0.239 0.000 2.323 108 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 108 V C 2.514 178.502 176.094 -0.176 0.000 1.041 108 V CA 2.053 64.187 62.300 -0.277 0.000 1.025 108 V CB -0.898 30.650 31.823 -0.459 0.000 0.656 108 V HN 0.762 nan 8.190 nan 0.000 0.451 109 H N 0.927 119.851 119.070 -0.243 0.000 2.265 109 H HA -0.220 4.336 4.556 -0.000 0.000 0.295 109 H C 2.286 177.613 175.328 -0.002 0.000 1.084 109 H CA 2.382 58.410 56.048 -0.033 0.000 1.261 109 H CB -0.301 29.421 29.762 -0.066 0.000 1.360 109 H HN 0.366 nan 8.280 nan 0.000 0.487 110 A N 1.365 124.292 122.820 0.179 0.000 1.869 110 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 110 A C 3.066 180.669 177.584 0.031 0.000 1.203 110 A CA 1.990 54.094 52.037 0.112 0.000 0.638 110 A CB -1.207 17.812 19.000 0.031 0.000 0.831 110 A HN 0.452 nan 8.150 nan 0.000 0.450 111 L N -0.735 120.472 121.223 -0.026 0.000 2.012 111 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 111 L C 2.940 179.789 176.870 -0.036 0.000 1.073 111 L CA 1.650 56.460 54.840 -0.051 0.000 0.748 111 L CB -0.539 41.463 42.059 -0.096 0.000 0.891 111 L HN 0.374 nan 8.230 nan 0.000 0.431 112 S N -0.959 114.726 115.700 -0.025 0.000 2.383 112 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 112 S C 2.195 176.780 174.600 -0.026 0.000 1.030 112 S CA 1.754 59.952 58.200 -0.003 0.000 1.002 112 S CB -0.228 63.018 63.200 0.077 0.000 0.829 112 S HN 0.396 nan 8.310 nan 0.000 0.467 113 S N 0.522 116.202 115.700 -0.033 0.000 2.423 113 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 113 S C 1.453 176.057 174.600 0.007 0.000 1.014 113 S CA 0.603 58.795 58.200 -0.014 0.000 0.965 113 S CB -0.204 63.029 63.200 0.055 0.000 0.785 113 S HN 0.438 nan 8.310 nan 0.000 0.495 114 L N 1.053 122.279 121.223 0.005 0.000 2.591 114 L HA 0.352 4.692 4.340 -0.000 0.000 0.228 114 L C 1.001 177.863 176.870 -0.013 0.000 1.133 114 L CA -0.194 54.645 54.840 -0.001 0.000 0.880 114 L CB -0.360 41.696 42.059 -0.005 0.000 1.033 114 L HN 0.222 nan 8.230 nan 0.000 0.450 115 A N 0.805 123.615 122.820 -0.017 0.000 2.332 115 A HA 0.248 4.568 4.320 -0.000 0.000 0.258 115 A C 1.483 179.060 177.584 -0.012 0.000 1.087 115 A CA -0.494 51.530 52.037 -0.021 0.000 0.802 115 A CB 0.371 19.358 19.000 -0.022 0.000 1.042 115 A HN 0.351 nan 8.150 nan 0.000 0.489 116 R N 0.404 120.897 120.500 -0.011 0.000 2.235 116 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 116 R C 0.178 176.476 176.300 -0.004 0.000 1.059 116 R CA 1.284 57.380 56.100 -0.006 0.000 0.997 116 R CB -0.759 29.539 30.300 -0.004 0.000 0.884 116 R HN 0.855 nan 8.270 nan 0.000 0.462 117 S N -0.534 115.164 115.700 -0.003 0.000 2.541 117 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 117 S C -1.206 173.393 174.600 -0.002 0.000 1.133 117 S CA -0.980 57.219 58.200 -0.001 0.000 0.876 117 S CB 2.696 65.900 63.200 0.006 0.000 1.105 117 S HN 0.229 nan 8.310 nan 0.000 0.470 118 Q N 1.171 120.966 119.800 -0.008 0.000 2.423 118 Q HA 0.628 4.968 4.340 -0.000 0.000 0.278 118 Q C -2.646 173.344 176.000 -0.016 0.000 1.097 118 Q CA -2.059 53.734 55.803 -0.015 0.000 0.809 118 Q CB 1.954 30.669 28.738 -0.038 0.000 1.391 118 Q HN 0.664 nan 8.270 nan 0.000 0.428 119 P HA 0.173 nan 4.420 nan 0.000 0.277 119 P C -0.836 176.482 177.300 0.031 0.000 1.240 119 P CA -0.343 62.748 63.100 -0.016 0.000 0.798 119 P CB 0.787 32.471 31.700 -0.026 0.000 0.979 120 V N 1.503 121.454 119.914 0.062 0.000 2.465 120 V HA 0.117 4.237 4.120 -0.000 0.000 0.279 120 V C 0.949 177.103 176.094 0.099 0.000 1.045 120 V CA -0.324 62.023 62.300 0.077 0.000 0.938 120 V CB 1.016 32.875 31.823 0.059 0.000 0.986 120 V HN 0.605 nan 8.190 nan 0.000 0.467 121 S N 3.425 119.180 115.700 0.092 0.000 2.516 121 S HA 0.291 4.761 4.470 -0.000 0.000 0.282 121 S C -0.159 174.403 174.600 -0.063 0.000 1.286 121 S CA -0.259 57.965 58.200 0.040 0.000 1.066 121 S CB 0.653 63.925 63.200 0.120 0.000 0.884 121 S HN 0.499 nan 8.310 nan 0.000 0.491 122 V N 5.915 125.770 119.914 -0.099 0.000 2.378 122 V HA 0.502 4.622 4.120 -0.000 0.000 0.288 122 V C -0.013 175.854 176.094 -0.378 0.000 1.016 122 V CA -0.572 61.654 62.300 -0.122 0.000 0.840 122 V CB 1.273 33.139 31.823 0.071 0.000 0.994 122 V HN 0.721 nan 8.190 nan 0.000 0.431 123 V N 2.010 121.628 119.914 -0.492 0.000 3.046 123 V HA 1.092 5.212 4.120 -0.000 0.000 0.316 123 V C -0.182 175.682 176.094 -0.384 0.000 1.104 123 V CA -0.997 60.871 62.300 -0.719 0.000 1.006 123 V CB 1.901 33.207 31.823 -0.863 0.000 1.058 123 V HN 1.136 nan 8.190 nan 0.000 0.440 124 A N 1.050 123.670 122.820 -0.333 0.000 2.540 124 A HA 0.899 5.219 4.320 -0.000 0.000 0.297 124 A C -0.184 177.409 177.584 0.015 0.000 1.056 124 A CA -0.255 51.731 52.037 -0.085 0.000 0.700 124 A CB 1.205 20.293 19.000 0.146 0.000 1.280 124 A HN 2.388 nan 8.150 nan 0.000 0.398 125 A N 1.220 124.022 122.820 -0.029 0.000 2.546 125 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 125 A C 0.818 178.616 177.584 0.357 0.000 1.063 125 A CA 0.649 52.695 52.037 0.015 0.000 0.757 125 A CB -0.294 18.606 19.000 -0.166 0.000 0.991 125 A HN 2.339 nan 8.150 nan 0.000 0.503 126 A N 4.514 127.620 122.820 0.476 0.000 2.316 126 A HA 0.683 5.003 4.320 -0.000 0.000 0.284 126 A C -2.284 175.402 177.584 0.172 0.000 1.115 126 A CA -1.528 50.697 52.037 0.312 0.000 0.812 126 A CB -0.152 18.993 19.000 0.242 0.000 1.064 126 A HN 0.684 nan 8.150 nan 0.000 0.489 127 P HA 0.452 nan 4.420 nan 0.000 0.276 127 P C -0.946 176.230 177.300 -0.207 0.000 1.230 127 P CA 0.083 63.009 63.100 -0.290 0.000 0.776 127 P CB 0.319 31.725 31.700 -0.490 0.000 0.888 128 F N 0.383 120.330 119.950 -0.005 0.000 2.594 128 F HA 0.519 5.046 4.527 -0.000 0.000 0.335 128 F C -0.285 175.511 175.800 -0.006 0.000 1.058 128 F CA -2.151 55.884 58.000 0.059 0.000 0.981 128 F CB 0.082 39.221 39.000 0.231 0.000 1.289 128 F HN 0.162 nan 8.300 nan 0.000 0.490 129 Y N 2.459 122.827 120.300 0.114 0.000 2.754 129 Y HA 0.161 4.711 4.550 -0.000 0.000 0.349 129 Y C 1.770 177.577 175.900 -0.155 0.000 1.179 129 Y CA -0.260 57.689 58.100 -0.252 0.000 1.538 129 Y CB 0.302 38.307 38.460 -0.759 0.000 1.200 129 Y HN 0.808 nan 8.280 nan 0.000 0.522 130 S N 1.694 117.206 115.700 -0.312 0.000 2.402 130 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 130 S C 1.624 175.929 174.600 -0.493 0.000 1.030 130 S CA 1.908 59.955 58.200 -0.256 0.000 1.003 130 S CB -0.761 62.322 63.200 -0.194 0.000 0.813 130 S HN 0.743 nan 8.310 nan 0.000 0.477 131 T N 0.804 114.778 114.554 -0.967 0.000 2.962 131 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 131 T C 1.223 175.579 174.700 -0.573 0.000 1.088 131 T CA 1.077 62.685 62.100 -0.821 0.000 1.127 131 T CB -0.528 67.741 68.868 -0.998 0.000 0.883 131 T HN 0.441 nan 8.240 nan 0.000 0.493 132 Y N 1.543 121.485 120.300 -0.596 0.000 2.181 132 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 132 Y C 2.580 178.022 175.900 -0.762 0.000 1.179 132 Y CA -0.198 57.581 58.100 -0.536 0.000 1.179 132 Y CB -1.363 36.784 38.460 -0.521 0.000 0.973 132 Y HN 0.112 nan 8.280 nan 0.000 0.519 133 V N 0.281 119.748 119.914 -0.744 0.000 2.379 133 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 133 V C 2.133 178.008 176.094 -0.365 0.000 1.044 133 V CA 1.923 63.703 62.300 -0.867 0.000 1.036 133 V CB -0.552 30.854 31.823 -0.696 0.000 0.664 133 V HN 0.375 nan 8.190 nan 0.000 0.453 134 E N 0.611 120.652 120.200 -0.265 0.000 2.047 134 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 134 E C 2.030 178.578 176.600 -0.087 0.000 0.987 134 E CA 1.236 57.548 56.400 -0.148 0.000 0.799 134 E CB -0.427 29.152 29.700 -0.201 0.000 0.752 134 E HN 0.675 nan 8.360 nan 0.000 0.449 135 E N 0.571 120.672 120.200 -0.164 0.000 2.187 135 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 135 E C 1.846 178.562 176.600 0.194 0.000 1.004 135 E CA 1.892 58.268 56.400 -0.040 0.000 0.813 135 E CB -0.210 29.460 29.700 -0.050 0.000 0.736 135 E HN 0.415 nan 8.360 nan 0.000 0.468 136 T N -3.523 111.086 114.554 0.091 0.000 3.069 136 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 136 T C 1.412 176.336 174.700 0.374 0.000 1.053 136 T CA 0.152 62.369 62.100 0.195 0.000 0.964 136 T CB 0.716 69.625 68.868 0.068 0.000 1.005 136 T HN -0.103 nan 8.240 nan 0.000 0.532 137 T N 0.565 115.295 114.554 0.293 0.000 2.980 137 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 137 T C 1.312 176.156 174.700 0.240 0.000 0.962 137 T CA -0.015 62.227 62.100 0.236 0.000 0.932 137 T CB -0.209 68.749 68.868 0.150 0.000 1.188 137 T HN 0.657 nan 8.240 nan 0.000 0.500 138 Y N 1.954 122.297 120.300 0.072 0.000 2.421 138 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 138 Y C 1.936 177.872 175.900 0.060 0.000 1.136 138 Y CA 0.578 58.711 58.100 0.054 0.000 1.255 138 Y CB -0.609 37.875 38.460 0.041 0.000 0.991 138 Y HN 0.113 nan 8.280 nan 0.000 0.552 139 V N -2.357 117.298 119.914 -0.432 0.000 3.647 139 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 139 V C 0.995 176.994 176.094 -0.158 0.000 1.314 139 V CA -0.243 61.834 62.300 -0.370 0.000 1.125 139 V CB -0.414 31.127 31.823 -0.471 0.000 0.907 139 V HN 0.451 nan 8.190 nan 0.000 0.434 140 R N 0.732 121.180 120.500 -0.086 0.000 3.336 140 R HA -0.147 4.193 4.340 -0.000 0.000 0.260 140 R C 0.456 176.680 176.300 -0.127 0.000 1.032 140 R CA 0.959 57.018 56.100 -0.067 0.000 0.693 140 R CB -1.874 28.398 30.300 -0.046 0.000 1.134 140 R HN 0.757 nan 8.270 nan 0.000 0.433 141 S N -1.460 114.113 115.700 -0.212 0.000 2.576 141 S HA 0.381 4.851 4.470 -0.000 0.000 0.276 141 S C 1.444 175.826 174.600 -0.365 0.000 1.339 141 S CA 0.423 58.413 58.200 -0.349 0.000 1.039 141 S CB 1.367 64.173 63.200 -0.656 0.000 0.902 141 S HN 0.466 nan 8.310 nan 0.000 0.516 142 G N 3.023 111.652 108.800 -0.286 0.000 3.233 142 G HA2 0.148 4.107 3.960 -0.000 0.000 0.234 142 G HA3 0.148 4.107 3.960 -0.000 0.000 0.234 142 G C 0.913 175.676 174.900 -0.229 0.000 1.137 142 G CA -0.185 44.788 45.100 -0.211 0.000 0.763 142 G HN 0.697 nan 8.290 nan 0.000 0.549 143 M N -0.442 118.939 119.600 -0.364 0.000 2.486 143 M HA 0.273 4.753 4.480 -0.000 0.000 0.264 143 M C 0.184 176.417 176.300 -0.112 0.000 1.125 143 M CA 0.486 55.646 55.300 -0.234 0.000 1.144 143 M CB 0.244 32.721 32.600 -0.206 0.000 1.353 143 M HN 0.325 nan 8.290 nan 0.000 0.466 144 Y N -1.390 118.889 120.300 -0.034 0.000 2.615 144 Y HA 0.748 5.298 4.550 -0.000 0.000 0.341 144 Y C -0.969 174.943 175.900 0.021 0.000 1.089 144 Y CA -2.144 55.949 58.100 -0.013 0.000 1.049 144 Y CB 0.966 39.414 38.460 -0.020 0.000 1.296 144 Y HN -0.148 nan 8.280 nan 0.000 0.470 145 K N 2.374 122.916 120.400 0.235 0.000 2.565 145 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 145 K C -1.716 175.009 176.600 0.208 0.000 0.958 145 K CA -0.638 55.764 56.287 0.191 0.000 0.806 145 K CB 1.608 34.159 32.500 0.085 0.000 1.194 145 K HN 0.933 nan 8.250 nan 0.000 0.434 146 W N 5.998 127.343 121.300 0.074 0.000 2.381 146 W HA 0.071 4.731 4.660 -0.000 0.000 0.321 146 W C -0.784 175.726 176.519 -0.015 0.000 1.407 146 W CA 0.336 57.677 57.345 -0.007 0.000 1.274 146 W CB 0.824 30.279 29.460 -0.010 0.000 1.310 146 W HN 0.679 nan 8.180 nan 0.000 0.551 147 E N 5.023 124.724 120.200 -0.831 0.000 3.157 147 E HA 0.208 4.558 4.350 -0.000 0.000 0.203 147 E C 1.042 177.086 176.600 -0.926 0.000 0.982 147 E CA 0.176 56.192 56.400 -0.641 0.000 1.217 147 E CB 0.389 29.938 29.700 -0.252 0.000 1.123 147 E HN 0.819 nan 8.360 nan 0.000 0.457 148 G N 2.278 110.052 108.800 -1.711 0.000 2.598 148 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.269 148 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.269 148 G C -0.016 174.493 174.900 -0.650 0.000 1.289 148 G CA 0.038 44.557 45.100 -0.969 0.000 0.926 148 G HN 0.415 nan 8.290 nan 0.000 0.567 149 D N 0.915 121.306 120.400 -0.015 0.000 2.658 149 D HA 0.323 4.963 4.640 -0.000 0.000 0.230 149 D C 1.526 177.803 176.300 -0.040 0.000 1.118 149 D CA 1.162 55.260 54.000 0.163 0.000 0.848 149 D CB 0.585 41.578 40.800 0.322 0.000 1.160 149 D HN 1.158 nan 8.370 nan 0.000 0.497 150 A N 3.932 126.667 122.820 -0.142 0.000 2.121 150 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 150 A C 1.912 179.381 177.584 -0.192 0.000 1.154 150 A CA 0.629 52.502 52.037 -0.272 0.000 0.679 150 A CB -0.636 18.120 19.000 -0.407 0.000 0.795 150 A HN 0.801 nan 8.150 nan 0.000 0.458 151 W N -0.252 121.063 121.300 0.024 0.000 2.378 151 W HA 0.034 4.694 4.660 0.000 0.000 0.313 151 W C 2.120 178.657 176.519 0.031 0.000 1.197 151 W CA 0.984 58.347 57.345 0.030 0.000 1.304 151 W CB -0.306 29.177 29.460 0.038 0.000 1.148 151 W HN 0.370 nan 8.180 nan 0.000 0.494 152 G N -0.944 108.019 108.800 0.272 0.000 3.562 152 G HA2 0.107 4.067 3.960 -0.000 0.000 0.279 152 G HA3 0.107 4.067 3.960 -0.000 0.000 0.279 152 G C -1.026 173.937 174.900 0.105 0.000 1.314 152 G CA -0.566 44.626 45.100 0.154 0.000 1.189 152 G HN 0.064 nan 8.290 nan 0.000 0.562 153 F N 1.787 121.688 119.950 -0.082 0.000 2.385 153 F HA 0.392 4.919 4.527 -0.000 0.000 0.360 153 F C 0.477 176.185 175.800 -0.153 0.000 1.122 153 F CA -1.128 56.773 58.000 -0.165 0.000 1.090 153 F CB 1.631 40.465 39.000 -0.276 0.000 1.150 153 F HN 0.199 nan 8.300 nan 0.000 0.472 154 D N 2.862 122.833 120.400 -0.715 0.000 2.448 154 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 154 D C 0.042 175.897 176.300 -0.740 0.000 1.108 154 D CA -0.097 53.549 54.000 -0.590 0.000 0.848 154 D CB -0.259 40.376 40.800 -0.275 0.000 1.281 154 D HN 0.310 nan 8.370 nan 0.000 0.509 155 K N 0.966 120.820 120.400 -0.911 0.000 2.586 155 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 155 K C -0.139 176.158 176.600 -0.505 0.000 0.972 155 K CA 0.494 56.419 56.287 -0.603 0.000 1.040 155 K CB 0.416 32.663 32.500 -0.421 0.000 0.870 155 K HN 0.053 nan 8.250 nan 0.000 0.497 156 K N 1.193 121.471 120.400 -0.204 0.000 2.110 156 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 156 K C 0.204 176.824 176.600 0.034 0.000 0.975 156 K CA -0.537 55.705 56.287 -0.074 0.000 0.895 156 K CB 1.610 34.077 32.500 -0.056 0.000 1.060 156 K HN 0.725 nan 8.250 nan 0.000 0.448 157 G N 0.787 109.650 108.800 0.104 0.000 2.384 157 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.668 157 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.668 157 G C -2.815 172.209 174.900 0.208 0.000 1.280 157 G CA -1.201 43.972 45.100 0.123 0.000 0.992 157 G HN 0.535 nan 8.290 nan 0.000 0.512 158 P HA 0.437 nan 4.420 nan 0.000 0.261 158 P C -0.648 176.729 177.300 0.127 0.000 1.183 158 P CA 0.578 63.712 63.100 0.057 0.000 0.761 158 P CB -0.164 31.543 31.700 0.011 0.000 0.785 159 Y N 1.307 121.595 120.300 -0.019 0.000 2.609 159 Y HA 0.785 5.335 4.550 -0.000 0.000 0.342 159 Y C -1.243 174.563 175.900 -0.158 0.000 1.058 159 Y CA -1.613 56.419 58.100 -0.112 0.000 1.055 159 Y CB 1.341 39.689 38.460 -0.186 0.000 1.292 159 Y HN 0.102 nan 8.280 nan 0.000 0.476 160 I N 2.249 122.756 120.570 -0.105 0.000 2.447 160 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 160 I C -1.006 175.028 176.117 -0.138 0.000 1.023 160 I CA -0.678 60.503 61.300 -0.199 0.000 1.083 160 I CB 2.037 39.921 38.000 -0.193 0.000 1.245 160 I HN 0.758 nan 8.210 nan 0.000 0.434 161 E N 7.472 127.587 120.200 -0.141 0.000 2.146 161 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 161 E C -1.367 175.039 176.600 -0.325 0.000 0.989 161 E CA -0.636 55.649 56.400 -0.193 0.000 0.799 161 E CB 1.027 30.665 29.700 -0.104 0.000 1.088 161 E HN 0.478 nan 8.360 nan 0.000 0.397 162 L N 4.150 125.158 121.223 -0.358 0.000 2.292 162 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 162 L C -0.707 175.955 176.870 -0.345 0.000 1.065 162 L CA -0.897 53.675 54.840 -0.446 0.000 0.806 162 L CB 1.375 43.013 42.059 -0.702 0.000 1.175 162 L HN 0.338 nan 8.230 nan 0.000 0.431 163 V N 1.863 121.539 119.914 -0.397 0.000 2.380 163 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 163 V C -0.162 175.772 176.094 -0.267 0.000 1.015 163 V CA -0.472 61.636 62.300 -0.321 0.000 0.834 163 V CB 1.606 33.154 31.823 -0.459 0.000 1.009 163 V HN 0.794 nan 8.190 nan 0.000 0.428 164 T N 3.076 117.574 114.554 -0.093 0.000 2.744 164 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 164 T C 0.033 174.724 174.700 -0.014 0.000 0.957 164 T CA -0.305 61.763 62.100 -0.053 0.000 1.002 164 T CB 1.181 70.070 68.868 0.035 0.000 0.919 164 T HN 0.650 nan 8.240 nan 0.000 0.468 165 S N 4.141 119.860 115.700 0.031 0.000 2.668 165 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 165 S C -3.020 171.749 174.600 0.282 0.000 1.170 165 S CA -1.493 56.793 58.200 0.142 0.000 0.994 165 S CB 1.069 64.363 63.200 0.157 0.000 1.051 165 S HN 0.245 nan 8.310 nan 0.000 0.484 166 P HA 0.068 nan 4.420 nan 0.000 0.264 166 P C -0.421 176.931 177.300 0.085 0.000 1.179 166 P CA 0.119 63.293 63.100 0.123 0.000 0.763 166 P CB 0.246 31.994 31.700 0.079 0.000 0.806 167 N N 2.638 121.349 118.700 0.018 0.000 2.503 167 N HA 0.078 4.818 4.740 -0.000 0.000 0.267 167 N C -0.406 175.050 175.510 -0.089 0.000 1.214 167 N CA 0.035 53.072 53.050 -0.021 0.000 0.959 167 N CB 0.097 38.559 38.487 -0.041 0.000 1.142 167 N HN 0.235 nan 8.380 nan 0.000 0.455 168 N N 2.133 120.756 118.700 -0.130 0.000 2.491 168 N HA 0.384 5.124 4.740 -0.000 0.000 0.274 168 N C -2.439 172.918 175.510 -0.255 0.000 1.023 168 N CA -1.938 50.960 53.050 -0.254 0.000 0.902 168 N CB 1.988 40.302 38.487 -0.289 0.000 1.267 168 N HN 0.386 nan 8.380 nan 0.000 0.503 169 P HA 0.140 nan 4.420 nan 0.000 0.244 169 P C 0.350 177.405 177.300 -0.408 0.000 1.191 169 P CA 0.433 63.229 63.100 -0.507 0.000 0.829 169 P CB 0.474 31.793 31.700 -0.636 0.000 1.008 170 D N -0.513 119.540 120.400 -0.578 0.000 2.355 170 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 170 D C 1.558 177.896 176.300 0.064 0.000 1.004 170 D CA 0.777 54.544 54.000 -0.388 0.000 0.880 170 D CB -1.109 39.302 40.800 -0.648 0.000 0.911 170 D HN 0.220 nan 8.370 nan 0.000 0.528 171 G N -0.237 108.564 108.800 0.002 0.000 2.189 171 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 171 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 171 G C 0.445 175.345 174.900 0.000 0.000 0.975 171 G CA 0.666 45.755 45.100 -0.018 0.000 0.644 171 G HN 0.509 nan 8.290 nan 0.000 0.537 172 T N 2.191 116.810 114.554 0.109 0.000 2.930 172 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 172 T C 1.055 175.802 174.700 0.077 0.000 1.045 172 T CA -0.158 62.025 62.100 0.139 0.000 1.134 172 T CB 1.328 70.265 68.868 0.115 0.000 0.961 172 T HN 0.213 nan 8.240 nan 0.000 0.545 173 I N 3.405 124.026 120.570 0.084 0.000 2.529 173 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 173 I C 0.961 177.126 176.117 0.080 0.000 1.082 173 I CA 0.261 61.606 61.300 0.074 0.000 1.406 173 I CB 0.215 38.257 38.000 0.070 0.000 1.405 173 I HN 0.527 nan 8.210 nan 0.000 0.548 174 R N 4.267 124.811 120.500 0.073 0.000 2.808 174 R HA 0.683 5.023 4.340 -0.000 0.000 0.272 174 R C -0.883 175.448 176.300 0.052 0.000 0.995 174 R CA -0.862 55.275 56.100 0.060 0.000 0.917 174 R CB 2.959 33.280 30.300 0.035 0.000 1.217 174 R HN 0.605 nan 8.270 nan 0.000 0.471 175 E N -0.384 119.833 120.200 0.028 0.000 2.446 175 E HA 0.216 4.566 4.350 -0.000 0.000 0.269 175 E C -1.029 175.536 176.600 -0.058 0.000 0.977 175 E CA -0.761 55.652 56.400 0.021 0.000 0.854 175 E CB 1.940 31.675 29.700 0.058 0.000 1.545 175 E HN 0.621 nan 8.360 nan 0.000 0.448 176 T N -1.535 112.985 114.554 -0.058 0.000 2.930 176 T HA 0.169 4.519 4.350 -0.000 0.000 0.306 176 T C 0.875 175.475 174.700 -0.167 0.000 1.045 176 T CA -0.298 61.724 62.100 -0.130 0.000 1.134 176 T CB 0.640 69.463 68.868 -0.075 0.000 0.961 176 T HN 0.362 nan 8.240 nan 0.000 0.545 177 V N 0.497 120.226 119.914 -0.310 0.000 3.346 177 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 177 V C 0.559 176.421 176.094 -0.386 0.000 1.457 177 V CA -0.561 61.447 62.300 -0.486 0.000 1.069 177 V CB -0.185 30.946 31.823 -1.154 0.000 0.944 177 V HN 0.743 nan 8.190 nan 0.000 0.449 178 V N 3.075 122.844 119.914 -0.243 0.000 2.555 178 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 178 V C 0.498 176.559 176.094 -0.055 0.000 1.044 178 V CA 0.018 62.217 62.300 -0.167 0.000 1.026 178 V CB 0.889 32.577 31.823 -0.225 0.000 0.981 178 V HN 0.640 nan 8.190 nan 0.000 0.480 187 K N 0.088 120.127 120.400 -0.601 0.000 2.281 187 K HA 0.805 5.125 4.320 -0.000 0.000 0.242 187 K C -0.928 175.485 176.600 -0.313 0.000 0.971 187 K CA -0.780 55.305 56.287 -0.336 0.000 0.834 187 K CB 2.534 34.886 32.500 -0.246 0.000 1.181 187 K HN 0.917 nan 8.250 nan 0.000 0.435 188 V N 3.017 122.790 119.914 -0.235 0.000 2.623 188 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 188 V C -1.326 174.567 176.094 -0.334 0.000 1.054 188 V CA -0.864 61.257 62.300 -0.300 0.000 0.882 188 V CB 1.435 33.072 31.823 -0.310 0.000 1.002 188 V HN 0.526 nan 8.190 nan 0.000 0.424 189 I N 5.930 126.252 120.570 -0.413 0.000 2.359 189 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 189 I C -0.412 175.350 176.117 -0.591 0.000 0.987 189 I CA -0.272 60.798 61.300 -0.383 0.000 1.225 189 I CB 1.301 39.100 38.000 -0.334 0.000 1.366 189 I HN 0.719 nan 8.210 nan 0.000 0.466 190 H N 3.163 121.964 119.070 -0.448 0.000 2.511 190 H HA 0.307 4.863 4.556 -0.000 0.000 0.328 190 H C -0.658 174.190 175.328 -0.800 0.000 1.044 190 H CA -0.437 55.156 56.048 -0.759 0.000 1.212 190 H CB 1.499 30.630 29.762 -1.053 0.000 1.428 190 H HN 0.378 nan 8.280 nan 0.000 0.483 191 D N 3.445 123.464 120.400 -0.636 0.000 2.427 191 D HA 0.102 4.741 4.640 -0.000 0.000 0.226 191 D C -0.751 175.276 176.300 -0.455 0.000 1.076 191 D CA -0.460 53.275 54.000 -0.441 0.000 0.849 191 D CB 0.335 41.026 40.800 -0.181 0.000 1.052 191 D HN 0.380 nan 8.370 nan 0.000 0.515 192 F N 2.352 122.080 119.950 -0.369 0.000 2.908 192 F HA 0.337 4.864 4.527 -0.000 0.000 0.328 192 F C 1.753 177.453 175.800 -0.168 0.000 1.211 192 F CA -0.703 57.112 58.000 -0.309 0.000 1.291 192 F CB 0.064 38.753 39.000 -0.519 0.000 0.962 192 F HN 0.495 nan 8.300 nan 0.000 0.505 193 A N -0.606 122.201 122.820 -0.022 0.000 1.927 193 A HA -0.245 4.074 4.320 -0.000 0.000 0.220 193 A C 1.401 178.963 177.584 -0.037 0.000 1.185 193 A CA 2.019 53.998 52.037 -0.096 0.000 0.639 193 A CB -0.870 17.879 19.000 -0.418 0.000 0.820 193 A HN 0.479 nan 8.150 nan 0.000 0.451 194 Y N -3.673 116.810 120.300 0.304 0.000 2.458 194 Y HA 0.201 4.751 4.550 -0.000 0.000 0.256 194 Y C 0.594 176.765 175.900 0.452 0.000 1.159 194 Y CA -0.733 57.557 58.100 0.316 0.000 1.261 194 Y CB -0.146 38.280 38.460 -0.056 0.000 1.119 194 Y HN 0.369 nan 8.280 nan 0.000 0.524 195 Y N 0.945 121.403 120.300 0.264 0.000 2.604 195 Y HA 0.107 4.657 4.550 -0.000 0.000 0.341 195 Y C -1.138 174.554 175.900 -0.346 0.000 1.249 195 Y CA -0.807 57.285 58.100 -0.014 0.000 1.926 195 Y CB -1.059 37.303 38.460 -0.162 0.000 1.941 195 Y HN 0.067 nan 8.280 nan 0.000 0.426 196 W N 4.211 125.543 121.300 0.054 0.000 3.107 196 W HA 0.343 5.003 4.660 -0.000 0.000 0.331 196 W C -1.854 174.525 176.519 -0.234 0.000 1.204 196 W CA -2.211 55.062 57.345 -0.120 0.000 1.184 196 W CB 1.210 30.812 29.460 0.236 0.000 1.421 196 W HN 0.066 nan 8.180 nan 0.000 0.544 197 P HA -0.178 nan 4.420 nan 0.000 0.231 197 P C 0.997 178.348 177.300 0.085 0.000 1.158 197 P CA 1.453 64.343 63.100 -0.350 0.000 0.763 197 P CB 0.056 31.135 31.700 -1.034 0.000 0.805 198 H N -3.704 115.308 119.070 -0.096 0.000 2.553 198 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 198 H C 0.714 175.989 175.328 -0.088 0.000 0.964 198 H CA 0.573 56.585 56.048 -0.060 0.000 1.156 198 H CB -0.733 28.937 29.762 -0.153 0.000 1.411 198 H HN 0.191 nan 8.280 nan 0.000 0.558 199 Y N 0.475 120.799 120.300 0.041 0.000 2.581 199 Y HA 0.318 4.868 4.550 -0.000 0.000 0.271 199 Y C 0.825 176.695 175.900 -0.049 0.000 1.100 199 Y CA 0.241 58.345 58.100 0.005 0.000 1.281 199 Y CB 0.734 39.206 38.460 0.019 0.000 1.237 199 Y HN 0.152 nan 8.280 nan 0.000 0.514 200 T N 0.387 115.012 114.554 0.118 0.000 2.889 200 T HA 0.433 4.783 4.350 -0.000 0.000 0.315 200 T C -3.107 171.579 174.700 -0.023 0.000 1.291 200 T CA -2.033 60.074 62.100 0.012 0.000 1.028 200 T CB 1.597 70.499 68.868 0.057 0.000 1.235 200 T HN -0.378 nan 8.240 nan 0.000 0.491 201 P HA 0.262 nan 4.420 nan 0.000 0.271 201 P C -0.327 176.936 177.300 -0.062 0.000 1.220 201 P CA -0.473 62.609 63.100 -0.030 0.000 0.768 201 P CB 0.137 31.834 31.700 -0.004 0.000 0.848 202 I N 3.671 124.138 120.570 -0.171 0.000 2.293 202 I HA 0.011 4.181 4.170 -0.000 0.000 0.299 202 I C 1.633 177.757 176.117 0.012 0.000 1.153 202 I CA 0.556 61.724 61.300 -0.220 0.000 1.302 202 I CB -0.874 36.926 38.000 -0.333 0.000 1.460 202 I HN 0.418 nan 8.210 nan 0.000 0.552 203 T N 3.552 118.188 114.554 0.137 0.000 3.035 203 T HA 0.075 4.425 4.350 -0.000 0.000 0.259 203 T C 0.841 175.623 174.700 0.135 0.000 1.078 203 T CA 0.080 62.271 62.100 0.151 0.000 1.132 203 T CB 0.271 69.225 68.868 0.144 0.000 0.900 203 T HN 0.653 nan 8.240 nan 0.000 0.480 204 R N -0.167 120.423 120.500 0.149 0.000 2.739 204 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 204 R C -1.318 175.040 176.300 0.098 0.000 1.010 204 R CA -1.160 54.992 56.100 0.087 0.000 0.897 204 R CB 1.376 31.695 30.300 0.032 0.000 1.236 204 R HN 0.019 nan 8.270 nan 0.000 0.466 205 R N 2.448 122.971 120.500 0.038 0.000 2.296 205 R HA 0.117 4.457 4.340 -0.000 0.000 0.327 205 R C -0.530 175.756 176.300 -0.023 0.000 1.137 205 R CA -0.433 55.681 56.100 0.024 0.000 1.020 205 R CB 0.736 31.040 30.300 0.007 0.000 1.110 205 R HN 0.531 nan 8.270 nan 0.000 0.499 206 Q N 2.018 121.787 119.800 -0.052 0.000 2.386 206 Q HA -0.036 4.304 4.340 -0.000 0.000 0.282 206 Q C -0.533 175.437 176.000 -0.050 0.000 1.050 206 Q CA 0.693 56.432 55.803 -0.106 0.000 0.918 206 Q CB 0.805 29.389 28.738 -0.257 0.000 1.266 206 Q HN 0.542 nan 8.270 nan 0.000 0.423 207 D N 1.124 121.433 120.400 -0.152 0.000 2.823 207 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 207 D C -0.872 175.256 176.300 -0.286 0.000 1.257 207 D CA -0.145 53.764 54.000 -0.152 0.000 0.803 207 D CB 0.086 40.795 40.800 -0.151 0.000 1.384 207 D HN 0.403 nan 8.370 nan 0.000 0.541 208 H N -0.251 118.800 119.070 -0.031 0.000 2.810 208 H HA 0.304 4.860 4.556 -0.000 0.000 0.316 208 H C 0.407 175.750 175.328 0.024 0.000 1.426 208 H CA -0.555 55.465 56.048 -0.046 0.000 1.413 208 H CB 1.409 31.042 29.762 -0.215 0.000 1.874 208 H HN 0.106 nan 8.280 nan 0.000 0.737 209 D N 0.058 120.580 120.400 0.202 0.000 2.271 209 D HA 0.079 4.719 4.640 -0.000 0.000 0.206 209 D C 0.320 176.688 176.300 0.113 0.000 0.967 209 D CA 1.090 55.163 54.000 0.122 0.000 0.867 209 D CB 0.876 41.730 40.800 0.090 0.000 0.960 209 D HN 0.218 nan 8.370 nan 0.000 0.509 210 I N 1.535 122.181 120.570 0.128 0.000 2.497 210 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 210 I C -0.611 175.544 176.117 0.064 0.000 1.060 210 I CA -0.159 61.183 61.300 0.070 0.000 1.071 210 I CB 1.496 39.491 38.000 -0.008 0.000 1.216 210 I HN -0.274 nan 8.210 nan 0.000 0.442 211 M N 6.737 126.381 119.600 0.073 0.000 2.197 211 M HA 0.495 4.975 4.480 -0.000 0.000 0.301 211 M C -1.259 175.001 176.300 -0.066 0.000 0.987 211 M CA -0.871 54.435 55.300 0.011 0.000 0.921 211 M CB 2.655 35.378 32.600 0.205 0.000 1.569 211 M HN 0.162 nan 8.290 nan 0.000 0.431 212 L N 3.814 124.863 121.223 -0.289 0.000 2.307 212 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 212 L C -0.959 175.589 176.870 -0.537 0.000 1.023 212 L CA 0.004 54.682 54.840 -0.268 0.000 0.810 212 L CB 0.807 42.745 42.059 -0.202 0.000 1.231 212 L HN 0.483 nan 8.230 nan 0.000 0.423 213 F N 0.303 120.063 119.950 -0.316 0.000 2.577 213 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 213 F C 0.462 175.874 175.800 -0.647 0.000 1.065 213 F CA -0.703 57.021 58.000 -0.461 0.000 0.929 213 F CB 2.342 40.967 39.000 -0.626 0.000 1.237 213 F HN 0.299 nan 8.300 nan 0.000 0.468 214 T N 2.329 116.768 114.554 -0.192 0.000 2.812 214 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 214 T C 0.568 175.223 174.700 -0.073 0.000 0.990 214 T CA -0.407 61.602 62.100 -0.152 0.000 0.960 214 T CB 0.421 69.237 68.868 -0.085 0.000 0.948 214 T HN 0.580 nan 8.240 nan 0.000 0.438 215 F N 3.734 123.597 119.950 -0.146 0.000 2.134 215 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 215 F C 2.419 178.197 175.800 -0.036 0.000 1.097 215 F CA 1.607 59.592 58.000 -0.026 0.000 1.264 215 F CB 0.054 39.111 39.000 0.095 0.000 1.001 215 F HN 0.671 nan 8.300 nan 0.000 0.479 216 S N 0.460 116.102 115.700 -0.097 0.000 2.389 216 S HA -0.254 4.216 4.470 -0.000 0.000 0.231 216 S C 1.628 176.173 174.600 -0.091 0.000 1.052 216 S CA 1.688 59.798 58.200 -0.149 0.000 1.053 216 S CB -0.312 62.874 63.200 -0.023 0.000 0.886 216 S HN 0.308 nan 8.310 nan 0.000 0.456 217 K N 0.727 121.105 120.400 -0.037 0.000 2.356 217 K HA 0.358 4.678 4.320 -0.000 0.000 0.195 217 K C 1.752 178.501 176.600 0.248 0.000 1.037 217 K CA 0.192 56.545 56.287 0.110 0.000 1.014 217 K CB -0.471 31.948 32.500 -0.136 0.000 0.815 217 K HN 0.419 nan 8.250 nan 0.000 0.507 218 I N 0.939 121.509 120.570 -0.000 0.000 2.110 218 I HA -0.232 3.938 4.170 -0.000 0.000 0.236 218 I C 2.168 178.249 176.117 -0.061 0.000 1.068 218 I CA 2.040 63.297 61.300 -0.071 0.000 1.333 218 I CB -0.526 37.178 38.000 -0.494 0.000 1.054 218 I HN 0.161 nan 8.210 nan 0.000 0.402 219 T N -2.969 111.378 114.554 -0.345 0.000 2.971 219 T HA 0.397 4.747 4.350 -0.000 0.000 0.252 219 T C 1.412 175.905 174.700 -0.344 0.000 1.022 219 T CA 0.465 62.290 62.100 -0.459 0.000 0.980 219 T CB 1.004 69.546 68.868 -0.543 0.000 1.044 219 T HN 0.591 nan 8.240 nan 0.000 0.501 220 G N 1.208 109.859 108.800 -0.247 0.000 2.163 220 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 220 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 220 G C -0.119 174.592 174.900 -0.316 0.000 0.991 220 G CA -0.072 45.005 45.100 -0.039 0.000 0.653 220 G HN 0.677 nan 8.290 nan 0.000 0.518 221 H N 0.700 119.456 119.070 -0.523 0.000 2.640 221 H HA 0.609 5.165 4.556 -0.000 0.000 0.220 221 H C 1.843 176.991 175.328 -0.302 0.000 1.852 221 H CA 0.683 56.442 56.048 -0.482 0.000 1.275 221 H CB 0.444 29.748 29.762 -0.763 0.000 1.675 221 H HN 0.436 nan 8.280 nan 0.000 0.523 222 A N 0.897 123.659 122.820 -0.096 0.000 1.908 222 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 222 A C 2.652 180.249 177.584 0.022 0.000 1.181 222 A CA 1.504 53.530 52.037 -0.019 0.000 0.627 222 A CB -0.881 18.115 19.000 -0.006 0.000 0.818 222 A HN 0.657 nan 8.150 nan 0.000 0.445 223 G N -0.888 107.919 108.800 0.013 0.000 2.527 223 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 223 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 223 G C 1.470 176.413 174.900 0.071 0.000 1.117 223 G CA 1.219 46.337 45.100 0.031 0.000 0.759 223 G HN 0.519 nan 8.290 nan 0.000 0.556 224 S N -0.034 115.740 115.700 0.123 0.000 2.501 224 S HA 0.123 4.593 4.470 -0.000 0.000 0.220 224 S C 1.024 175.719 174.600 0.158 0.000 0.997 224 S CA -0.275 58.029 58.200 0.173 0.000 0.919 224 S CB 0.186 63.573 63.200 0.310 0.000 0.778 224 S HN 0.378 nan 8.310 nan 0.000 0.523 225 R N 0.712 121.303 120.500 0.152 0.000 3.261 225 R HA -0.102 4.238 4.340 -0.000 0.000 0.257 225 R C -1.217 175.174 176.300 0.152 0.000 1.014 225 R CA 0.380 56.555 56.100 0.125 0.000 0.681 225 R CB -2.317 28.032 30.300 0.082 0.000 1.155 225 R HN 0.307 nan 8.270 nan 0.000 0.424 226 I N -0.172 120.530 120.570 0.221 0.000 2.499 226 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 226 I C 0.880 177.156 176.117 0.265 0.000 1.048 226 I CA -0.273 61.166 61.300 0.231 0.000 1.062 226 I CB 2.113 40.219 38.000 0.177 0.000 1.238 226 I HN 0.314 nan 8.210 nan 0.000 0.426 227 G N 5.066 114.013 108.800 0.246 0.000 2.694 227 G HA2 0.748 4.708 3.960 -0.000 0.000 0.290 227 G HA3 0.748 4.708 3.960 -0.000 0.000 0.290 227 G C -2.125 172.984 174.900 0.349 0.000 1.386 227 G CA -0.567 44.635 45.100 0.170 0.000 0.872 227 G HN 0.617 nan 8.290 nan 0.000 0.475 228 W N -1.437 120.004 121.300 0.236 0.000 3.038 228 W HA 0.862 5.522 4.660 -0.000 0.000 0.347 228 W C -0.653 176.013 176.519 0.246 0.000 1.219 228 W CA -1.439 56.036 57.345 0.217 0.000 1.142 228 W CB 1.609 31.197 29.460 0.213 0.000 1.484 228 W HN 1.090 nan 8.180 nan 0.000 0.586 229 A N 1.887 125.011 122.820 0.507 0.000 2.402 229 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 229 A C -1.677 176.111 177.584 0.339 0.000 1.051 229 A CA -0.907 51.316 52.037 0.311 0.000 0.716 229 A CB 0.689 19.795 19.000 0.176 0.000 1.223 229 A HN 0.740 nan 8.150 nan 0.000 0.425 230 L N 2.759 124.179 121.223 0.329 0.000 2.260 230 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 230 L C -0.692 176.283 176.870 0.175 0.000 1.057 230 L CA -0.701 54.285 54.840 0.243 0.000 0.811 230 L CB 1.113 43.318 42.059 0.243 0.000 1.184 230 L HN 0.397 nan 8.230 nan 0.000 0.429 231 V N 3.800 123.819 119.914 0.176 0.000 2.407 231 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 231 V C 0.658 176.880 176.094 0.212 0.000 1.018 231 V CA -0.712 61.691 62.300 0.171 0.000 0.842 231 V CB 1.643 33.561 31.823 0.158 0.000 0.996 231 V HN 0.688 nan 8.190 nan 0.000 0.426 232 K N 1.308 121.798 120.400 0.150 0.000 2.007 232 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 232 K C 0.843 177.567 176.600 0.206 0.000 1.047 232 K CA 0.958 57.326 56.287 0.135 0.000 0.937 232 K CB 0.107 32.653 32.500 0.077 0.000 0.718 232 K HN 0.727 nan 8.250 nan 0.000 0.438 233 D N 1.283 121.771 120.400 0.147 0.000 2.339 233 D HA -0.037 4.603 4.640 -0.000 0.000 0.256 233 D C 0.597 176.943 176.300 0.076 0.000 1.214 233 D CA 0.375 54.440 54.000 0.109 0.000 0.877 233 D CB 1.209 42.039 40.800 0.050 0.000 1.111 233 D HN -0.003 nan 8.370 nan 0.000 0.478 234 K N 3.096 123.534 120.400 0.063 0.000 2.147 234 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 234 K C 1.264 177.746 176.600 -0.196 0.000 1.049 234 K CA 1.106 57.267 56.287 -0.210 0.000 0.936 234 K CB 0.258 32.704 32.500 -0.090 0.000 0.722 234 K HN 0.229 nan 8.250 nan 0.000 0.446 235 E N 0.106 120.261 120.200 -0.075 0.000 2.072 235 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 235 E C 1.783 178.355 176.600 -0.046 0.000 0.982 235 E CA 0.887 57.255 56.400 -0.052 0.000 0.803 235 E CB 0.016 29.705 29.700 -0.019 0.000 0.755 235 E HN 0.099 nan 8.360 nan 0.000 0.453 236 V N 0.731 120.624 119.914 -0.035 0.000 2.307 236 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 236 V C 2.325 178.397 176.094 -0.035 0.000 1.045 236 V CA 1.760 64.046 62.300 -0.023 0.000 1.024 236 V CB -1.005 30.811 31.823 -0.011 0.000 0.651 236 V HN 0.383 nan 8.190 nan 0.000 0.449 237 A N -0.340 122.439 122.820 -0.068 0.000 1.903 237 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 237 A C 2.354 179.873 177.584 -0.109 0.000 1.191 237 A CA 2.562 54.541 52.037 -0.096 0.000 0.638 237 A CB -0.574 18.292 19.000 -0.224 0.000 0.823 237 A HN 0.523 nan 8.150 nan 0.000 0.451 238 K N -0.716 119.601 120.400 -0.139 0.000 2.026 238 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 238 K C 2.070 178.662 176.600 -0.013 0.000 1.048 238 K CA 1.418 57.648 56.287 -0.094 0.000 0.929 238 K CB -0.132 32.313 32.500 -0.093 0.000 0.713 238 K HN 0.266 nan 8.250 nan 0.000 0.439 239 K N 0.364 120.770 120.400 0.010 0.000 2.097 239 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 239 K C 2.095 178.742 176.600 0.079 0.000 1.049 239 K CA 1.318 57.644 56.287 0.064 0.000 0.933 239 K CB -0.133 32.416 32.500 0.083 0.000 0.717 239 K HN 0.284 nan 8.250 nan 0.000 0.442 240 M N 0.307 119.933 119.600 0.043 0.000 2.159 240 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 240 M C 2.146 178.514 176.300 0.113 0.000 1.063 240 M CA 1.201 56.532 55.300 0.051 0.000 1.110 240 M CB -0.166 32.444 32.600 0.017 0.000 1.374 240 M HN -0.139 nan 8.290 nan 0.000 0.411 241 V N -0.039 119.916 119.914 0.069 0.000 2.591 241 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 241 V C 1.908 178.082 176.094 0.135 0.000 1.053 241 V CA 1.627 63.983 62.300 0.093 0.000 1.068 241 V CB -0.559 31.220 31.823 -0.074 0.000 0.689 241 V HN 0.458 nan 8.190 nan 0.000 0.462 242 E N -0.776 119.488 120.200 0.107 0.000 2.046 242 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 242 E C 2.065 178.693 176.600 0.047 0.000 0.982 242 E CA 1.467 57.925 56.400 0.096 0.000 0.800 242 E CB -0.298 29.458 29.700 0.092 0.000 0.756 242 E HN 0.697 nan 8.360 nan 0.000 0.449 243 Y N 1.721 121.954 120.300 -0.113 0.000 2.069 243 Y HA -0.319 4.231 4.550 -0.000 0.000 0.278 243 Y C 2.001 177.826 175.900 -0.124 0.000 1.175 243 Y CA 1.723 59.688 58.100 -0.226 0.000 1.134 243 Y CB -0.093 38.194 38.460 -0.288 0.000 0.965 243 Y HN 0.007 nan 8.280 nan 0.000 0.498 244 I N -0.115 120.542 120.570 0.145 0.000 2.286 244 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 244 I C 2.249 178.240 176.117 -0.211 0.000 1.115 244 I CA 1.056 62.359 61.300 0.004 0.000 1.392 244 I CB -1.230 36.844 38.000 0.123 0.000 1.065 244 I HN 0.346 nan 8.210 nan 0.000 0.418 245 I N 0.861 121.352 120.570 -0.132 0.000 2.163 245 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 245 I C 2.660 178.708 176.117 -0.114 0.000 1.085 245 I CA 1.336 62.572 61.300 -0.107 0.000 1.347 245 I CB -1.254 36.813 38.000 0.111 0.000 1.044 245 I HN 0.034 nan 8.210 nan 0.000 0.408 246 V N 0.911 120.739 119.914 -0.143 0.000 2.667 246 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 246 V C 2.247 178.216 176.094 -0.209 0.000 1.065 246 V CA 1.465 63.671 62.300 -0.157 0.000 1.083 246 V CB -0.775 30.950 31.823 -0.163 0.000 0.692 246 V HN 0.498 nan 8.190 nan 0.000 0.468 247 N N 0.610 119.128 118.700 -0.304 0.000 2.251 247 N HA -0.086 4.653 4.740 -0.000 0.000 0.181 247 N C 1.603 177.010 175.510 -0.173 0.000 1.019 247 N CA 1.709 54.578 53.050 -0.302 0.000 0.862 247 N CB 0.389 38.581 38.487 -0.491 0.000 0.992 247 N HN 0.588 nan 8.380 nan 0.000 0.429 248 S N -0.482 115.112 115.700 -0.176 0.000 2.820 248 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 248 S C 0.490 175.007 174.600 -0.140 0.000 1.043 248 S CA -0.402 57.718 58.200 -0.133 0.000 1.245 248 S CB 0.475 63.603 63.200 -0.120 0.000 1.187 248 S HN 0.208 nan 8.310 nan 0.000 0.673 249 I N 1.907 122.376 120.570 -0.169 0.000 6.572 249 I HA -0.169 4.001 4.170 -0.000 0.000 0.126 249 I C 0.931 176.884 176.117 -0.274 0.000 1.771 249 I CA 0.975 62.192 61.300 -0.140 0.000 2.241 249 I CB -2.877 35.091 38.000 -0.054 0.000 3.401 249 I HN 1.016 nan 8.210 nan 0.000 0.227 250 G N -0.743 107.656 108.800 -0.669 0.000 2.466 250 G HA2 0.058 4.018 3.960 -0.000 0.000 0.316 250 G HA3 0.058 4.018 3.960 -0.000 0.000 0.316 250 G C -0.826 173.760 174.900 -0.523 0.000 1.270 250 G CA -0.416 44.006 45.100 -1.130 0.000 0.982 250 G HN 0.520 nan 8.290 nan 0.000 0.506 251 V N 0.376 120.115 119.914 -0.290 0.000 2.604 251 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 251 V C 1.147 177.249 176.094 0.013 0.000 1.043 251 V CA 0.212 62.484 62.300 -0.047 0.000 0.888 251 V CB 1.617 33.501 31.823 0.102 0.000 0.995 251 V HN 1.870 nan 8.190 nan 0.000 0.429 252 S N 3.338 119.043 115.700 0.007 0.000 3.074 252 S HA -0.085 4.385 4.470 -0.000 0.000 0.359 252 S C 1.283 175.895 174.600 0.019 0.000 1.207 252 S CA 0.018 58.223 58.200 0.008 0.000 1.061 252 S CB 0.030 63.236 63.200 0.010 0.000 0.769 252 S HN 0.720 nan 8.310 nan 0.000 0.512 253 K N 3.466 123.875 120.400 0.015 0.000 2.152 253 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 253 K C 2.167 178.764 176.600 -0.006 0.000 1.048 253 K CA 1.985 58.283 56.287 0.017 0.000 0.933 253 K CB -0.050 32.457 32.500 0.011 0.000 0.721 253 K HN 0.826 nan 8.250 nan 0.000 0.447 254 E N -0.597 119.595 120.200 -0.013 0.000 2.107 254 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 254 E C 1.949 178.531 176.600 -0.030 0.000 0.982 254 E CA 0.855 57.241 56.400 -0.023 0.000 0.809 254 E CB -0.453 29.235 29.700 -0.020 0.000 0.756 254 E HN 0.028 nan 8.360 nan 0.000 0.459 255 S N 1.368 117.058 115.700 -0.016 0.000 2.374 255 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 255 S C 2.035 176.590 174.600 -0.075 0.000 1.037 255 S CA 1.475 59.664 58.200 -0.019 0.000 1.024 255 S CB -0.166 63.046 63.200 0.020 0.000 0.861 255 S HN 0.331 nan 8.310 nan 0.000 0.456 256 Q N -0.034 119.730 119.800 -0.060 0.000 2.046 256 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 256 Q C 2.297 178.217 176.000 -0.134 0.000 0.975 256 Q CA 1.296 57.043 55.803 -0.093 0.000 0.836 256 Q CB -0.275 28.445 28.738 -0.030 0.000 0.896 256 Q HN 0.368 nan 8.270 nan 0.000 0.428 257 V N 0.977 120.834 119.914 -0.094 0.000 2.407 257 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 257 V C 2.313 178.327 176.094 -0.133 0.000 1.055 257 V CA 2.054 64.295 62.300 -0.098 0.000 1.049 257 V CB -0.512 31.274 31.823 -0.062 0.000 0.662 257 V HN 0.302 nan 8.190 nan 0.000 0.455 258 R N -0.301 120.115 120.500 -0.140 0.000 2.062 258 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 258 R C 2.419 178.556 176.300 -0.273 0.000 1.125 258 R CA 1.817 57.819 56.100 -0.164 0.000 0.966 258 R CB -0.569 29.663 30.300 -0.113 0.000 0.861 258 R HN 0.466 nan 8.270 nan 0.000 0.433 259 T N 0.971 115.296 114.554 -0.380 0.000 2.653 259 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 259 T C 1.817 176.162 174.700 -0.590 0.000 1.035 259 T CA 1.693 63.330 62.100 -0.772 0.000 1.154 259 T CB -0.433 67.859 68.868 -0.961 0.000 0.862 259 T HN 0.498 nan 8.240 nan 0.000 0.441 260 A N 1.359 123.948 122.820 -0.385 0.000 1.933 260 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 260 A C 2.185 179.628 177.584 -0.235 0.000 1.175 260 A CA 2.106 53.967 52.037 -0.293 0.000 0.628 260 A CB -0.511 18.360 19.000 -0.214 0.000 0.814 260 A HN 0.385 nan 8.150 nan 0.000 0.444 261 K N 0.582 120.856 120.400 -0.210 0.000 2.057 261 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 261 K C 1.632 178.132 176.600 -0.167 0.000 1.049 261 K CA 1.866 58.059 56.287 -0.157 0.000 0.931 261 K CB -0.626 31.796 32.500 -0.131 0.000 0.714 261 K HN 0.625 nan 8.250 nan 0.000 0.440 262 I N -1.786 118.633 120.570 -0.251 0.000 2.876 262 I HA 0.028 4.198 4.170 -0.000 0.000 0.264 262 I C 1.482 177.468 176.117 -0.219 0.000 1.204 262 I CA 0.943 62.063 61.300 -0.301 0.000 1.485 262 I CB -0.006 37.618 38.000 -0.627 0.000 1.103 262 I HN 0.034 nan 8.210 nan 0.000 0.446 263 L N 0.686 121.776 121.223 -0.222 0.000 2.131 263 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 263 L C 2.237 179.031 176.870 -0.128 0.000 1.087 263 L CA 0.808 55.539 54.840 -0.182 0.000 0.767 263 L CB -0.851 41.057 42.059 -0.252 0.000 0.917 263 L HN 0.317 nan 8.230 nan 0.000 0.441 264 N N 0.020 118.647 118.700 -0.122 0.000 2.080 264 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 264 N C 1.934 177.424 175.510 -0.033 0.000 1.036 264 N CA 1.223 54.227 53.050 -0.076 0.000 0.846 264 N CB -0.538 37.902 38.487 -0.079 0.000 1.015 264 N HN 0.036 nan 8.380 nan 0.000 0.423 265 V N 2.286 122.192 119.914 -0.013 0.000 2.324 265 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 265 V C 2.460 178.596 176.094 0.070 0.000 1.060 265 V CA 1.277 63.607 62.300 0.050 0.000 1.042 265 V CB -0.609 31.285 31.823 0.119 0.000 0.650 265 V HN 0.303 nan 8.190 nan 0.000 0.450 266 L N -0.217 121.038 121.223 0.053 0.000 2.012 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 266 L C 2.744 179.591 176.870 -0.038 0.000 1.073 266 L CA 2.041 56.866 54.840 -0.025 0.000 0.748 266 L CB -0.440 41.520 42.059 -0.165 0.000 0.891 266 L HN 0.293 nan 8.230 nan 0.000 0.431 267 K N 0.357 120.746 120.400 -0.019 0.000 2.032 267 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 267 K C 1.781 178.407 176.600 0.044 0.000 1.048 267 K CA 2.069 58.370 56.287 0.023 0.000 0.927 267 K CB -0.153 32.350 32.500 0.005 0.000 0.712 267 K HN 0.524 nan 8.250 nan 0.000 0.441 268 E N -0.351 119.866 120.200 0.028 0.000 2.085 268 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 268 E C 1.934 178.561 176.600 0.046 0.000 0.994 268 E CA 1.542 57.961 56.400 0.032 0.000 0.801 268 E CB -0.254 29.458 29.700 0.021 0.000 0.743 268 E HN 0.250 nan 8.360 nan 0.000 0.453 269 T N 0.118 114.701 114.554 0.048 0.000 2.897 269 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 269 T C 1.807 176.567 174.700 0.099 0.000 1.084 269 T CA 0.855 62.992 62.100 0.062 0.000 1.123 269 T CB -0.264 68.637 68.868 0.056 0.000 0.865 269 T HN 0.315 nan 8.240 nan 0.000 0.496 270 C N 1.638 121.011 119.300 0.121 0.000 2.475 270 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 270 C C 2.458 177.538 174.990 0.149 0.000 1.322 270 C CA 0.348 59.486 59.018 0.201 0.000 1.734 270 C CB -0.635 27.271 27.740 0.277 0.000 2.005 270 C HN 0.685 nan 8.230 nan 0.000 0.495 271 K N 1.138 121.598 120.400 0.099 0.000 2.519 271 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 271 K C 0.958 177.596 176.600 0.063 0.000 1.041 271 K CA 0.735 57.062 56.287 0.068 0.000 0.954 271 K CB -0.110 32.419 32.500 0.048 0.000 0.774 271 K HN 0.410 nan 8.250 nan 0.000 0.480 272 S N 1.147 116.894 115.700 0.078 0.000 2.669 272 S HA 0.058 4.527 4.470 -0.000 0.000 0.270 272 S C 0.784 175.435 174.600 0.086 0.000 1.225 272 S CA -0.553 57.690 58.200 0.070 0.000 0.991 272 S CB 1.313 64.552 63.200 0.064 0.000 0.987 272 S HN 0.472 nan 8.310 nan 0.000 0.552 273 E N 0.465 120.708 120.200 0.070 0.000 2.441 273 E HA 0.177 4.527 4.350 -0.000 0.000 0.212 273 E C 0.281 176.923 176.600 0.070 0.000 0.840 273 E CA -0.133 56.310 56.400 0.072 0.000 1.143 273 E CB -0.397 29.333 29.700 0.051 0.000 1.153 273 E HN 0.440 nan 8.360 nan 0.000 0.539 274 S N 1.621 117.357 115.700 0.059 0.000 2.998 274 S HA -0.107 4.363 4.470 -0.000 0.000 0.348 274 S C 0.916 175.567 174.600 0.085 0.000 1.210 274 S CA 0.125 58.359 58.200 0.057 0.000 1.118 274 S CB 0.186 63.411 63.200 0.040 0.000 0.832 274 S HN 0.276 nan 8.310 nan 0.000 0.516 275 E N 3.048 123.296 120.200 0.079 0.000 2.204 275 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 275 E C 1.863 178.561 176.600 0.164 0.000 0.990 275 E CA 1.369 57.825 56.400 0.093 0.000 0.821 275 E CB -0.077 29.649 29.700 0.044 0.000 0.750 275 E HN 0.868 nan 8.360 nan 0.000 0.477 276 S N -0.382 115.421 115.700 0.171 0.000 2.593 276 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 276 S C 1.464 176.196 174.600 0.221 0.000 0.966 276 S CA 0.198 58.569 58.200 0.285 0.000 0.914 276 S CB 0.432 63.735 63.200 0.171 0.000 0.776 276 S HN 0.158 nan 8.310 nan 0.000 0.523 277 E N 1.034 121.341 120.200 0.179 0.000 2.444 277 E HA 0.123 4.473 4.350 -0.000 0.000 0.203 277 E C -0.203 176.516 176.600 0.199 0.000 0.847 277 E CA -0.174 56.294 56.400 0.114 0.000 1.142 277 E CB 0.081 29.794 29.700 0.023 0.000 1.125 277 E HN 0.438 nan 8.360 nan 0.000 0.521 278 N N 1.758 120.563 118.700 0.175 0.000 2.412 278 N HA -0.100 4.640 4.740 -0.000 0.000 0.279 278 N C 0.560 176.150 175.510 0.132 0.000 1.287 278 N CA 0.088 53.243 53.050 0.175 0.000 0.948 278 N CB -0.164 38.451 38.487 0.214 0.000 1.255 278 N HN 0.164 nan 8.380 nan 0.000 0.485 279 F N 4.592 124.432 119.950 -0.184 0.000 2.087 279 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 279 F C 1.280 176.842 175.800 -0.397 0.000 1.100 279 F CA 1.676 59.330 58.000 -0.577 0.000 1.226 279 F CB -0.196 38.272 39.000 -0.886 0.000 0.983 279 F HN 0.535 nan 8.300 nan 0.000 0.479 280 F N 0.087 119.897 119.950 -0.233 0.000 2.186 280 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 280 F C 2.495 178.369 175.800 0.123 0.000 1.090 280 F CA 0.889 58.754 58.000 -0.226 0.000 1.307 280 F CB -0.451 38.458 39.000 -0.152 0.000 1.019 280 F HN -0.143 nan 8.300 nan 0.000 0.489 281 K N 0.318 120.965 120.400 0.413 0.000 2.001 281 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 281 K C 2.074 178.717 176.600 0.071 0.000 1.048 281 K CA 1.568 58.008 56.287 0.255 0.000 0.932 281 K CB -0.906 31.740 32.500 0.242 0.000 0.715 281 K HN 0.297 nan 8.250 nan 0.000 0.437 282 Y N 0.696 120.944 120.300 -0.086 0.000 2.128 282 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 282 Y C 2.110 177.891 175.900 -0.198 0.000 1.154 282 Y CA 2.361 60.385 58.100 -0.128 0.000 1.149 282 Y CB -0.772 37.609 38.460 -0.130 0.000 0.976 282 Y HN 0.138 nan 8.280 nan 0.000 0.505 283 G N -0.136 108.544 108.800 -0.200 0.000 2.408 283 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 283 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 283 G C 1.766 176.639 174.900 -0.044 0.000 1.150 283 G CA 0.833 45.840 45.100 -0.156 0.000 0.776 283 G HN 0.440 nan 8.290 nan 0.000 0.542 284 R N 0.231 120.739 120.500 0.014 0.000 2.119 284 R HA 0.026 4.366 4.340 -0.000 0.000 0.222 284 R C 2.296 178.546 176.300 -0.083 0.000 1.088 284 R CA 1.417 57.554 56.100 0.062 0.000 0.984 284 R CB -0.196 30.206 30.300 0.170 0.000 0.884 284 R HN 0.305 nan 8.270 nan 0.000 0.447 285 E N 0.757 120.862 120.200 -0.160 0.000 2.150 285 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 285 E C 1.888 178.325 176.600 -0.272 0.000 0.985 285 E CA 1.455 57.722 56.400 -0.221 0.000 0.814 285 E CB -0.147 29.425 29.700 -0.214 0.000 0.752 285 E HN 0.367 nan 8.360 nan 0.000 0.466 286 M N -0.740 118.664 119.600 -0.326 0.000 2.086 286 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 286 M C 1.548 177.714 176.300 -0.222 0.000 1.067 286 M CA 1.370 56.485 55.300 -0.308 0.000 1.116 286 M CB -0.048 32.342 32.600 -0.350 0.000 1.348 286 M HN 0.186 nan 8.290 nan 0.000 0.407 287 M N 0.443 119.963 119.600 -0.134 0.000 2.067 287 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 287 M C 2.064 178.265 176.300 -0.165 0.000 1.069 287 M CA 1.757 57.055 55.300 -0.002 0.000 1.117 287 M CB -1.558 31.159 32.600 0.195 0.000 1.334 287 M HN 0.282 nan 8.290 nan 0.000 0.407 288 K N 0.339 120.386 120.400 -0.588 0.000 2.015 288 K HA -0.252 4.068 4.320 -0.000 0.000 0.216 288 K C 1.950 178.309 176.600 -0.402 0.000 1.052 288 K CA 1.956 57.599 56.287 -1.072 0.000 0.937 288 K CB -0.395 31.643 32.500 -0.771 0.000 0.719 288 K HN 0.331 nan 8.250 nan 0.000 0.446 289 N N 0.773 119.325 118.700 -0.246 0.000 2.205 289 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 289 N C 1.681 177.166 175.510 -0.041 0.000 1.015 289 N CA 1.319 54.298 53.050 -0.119 0.000 0.862 289 N CB 0.041 38.456 38.487 -0.120 0.000 0.986 289 N HN 0.267 nan 8.380 nan 0.000 0.429 290 R N -1.105 119.339 120.500 -0.093 0.000 2.093 290 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 290 R C 2.038 178.375 176.300 0.062 0.000 1.101 290 R CA 1.071 57.110 56.100 -0.103 0.000 0.979 290 R CB -0.286 29.655 30.300 -0.598 0.000 0.877 290 R HN 0.302 nan 8.270 nan 0.000 0.441 291 W N 1.742 123.045 121.300 0.005 0.000 2.358 291 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 291 W C 2.052 178.649 176.519 0.130 0.000 1.208 291 W CA 1.137 58.560 57.345 0.129 0.000 1.274 291 W CB -0.068 29.524 29.460 0.219 0.000 1.138 291 W HN 0.142 nan 8.180 nan 0.000 0.515 292 E N 0.145 120.501 120.200 0.260 0.000 2.058 292 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 292 E C 1.939 178.617 176.600 0.130 0.000 0.997 292 E CA 1.551 58.057 56.400 0.176 0.000 0.801 292 E CB -0.307 29.450 29.700 0.096 0.000 0.746 292 E HN 0.286 nan 8.360 nan 0.000 0.450 293 K N 0.464 120.935 120.400 0.118 0.000 2.026 293 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 293 K C 2.241 178.865 176.600 0.039 0.000 1.048 293 K CA 0.901 57.239 56.287 0.085 0.000 0.929 293 K CB -0.224 32.355 32.500 0.132 0.000 0.713 293 K HN 0.021 nan 8.250 nan 0.000 0.439 294 L N 1.631 122.899 121.223 0.075 0.000 1.989 294 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 294 L C 2.160 179.024 176.870 -0.010 0.000 1.071 294 L CA 1.722 56.544 54.840 -0.031 0.000 0.749 294 L CB -0.384 41.620 42.059 -0.091 0.000 0.890 294 L HN -0.001 nan 8.230 nan 0.000 0.431 295 R N -0.382 120.174 120.500 0.094 0.000 2.105 295 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 295 R C 2.172 178.518 176.300 0.076 0.000 1.135 295 R CA 1.862 58.041 56.100 0.131 0.000 0.967 295 R CB -0.303 30.136 30.300 0.232 0.000 0.861 295 R HN 0.574 nan 8.270 nan 0.000 0.442 296 E N -0.351 119.882 120.200 0.054 0.000 2.153 296 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 296 E C 1.896 178.492 176.600 -0.006 0.000 0.988 296 E CA 1.346 57.761 56.400 0.026 0.000 0.811 296 E CB 0.079 29.789 29.700 0.017 0.000 0.746 296 E HN 0.163 nan 8.360 nan 0.000 0.466 297 V N 0.626 120.515 119.914 -0.042 0.000 2.323 297 V HA -0.185 3.934 4.120 -0.000 0.000 0.244 297 V C 2.289 178.369 176.094 -0.022 0.000 1.041 297 V CA 1.105 63.358 62.300 -0.078 0.000 1.025 297 V CB -0.226 31.482 31.823 -0.191 0.000 0.656 297 V HN 0.121 nan 8.190 nan 0.000 0.451 298 V N 0.180 120.092 119.914 -0.004 0.000 2.490 298 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 298 V C 2.436 178.581 176.094 0.084 0.000 1.061 298 V CA 2.226 64.571 62.300 0.074 0.000 1.064 298 V CB -0.630 31.234 31.823 0.069 0.000 0.670 298 V HN 0.566 nan 8.190 nan 0.000 0.461 299 K N -0.168 120.266 120.400 0.056 0.000 2.097 299 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 299 K C 1.854 178.470 176.600 0.027 0.000 1.050 299 K CA 1.183 57.497 56.287 0.045 0.000 0.938 299 K CB 0.023 32.548 32.500 0.042 0.000 0.718 299 K HN 0.325 nan 8.250 nan 0.000 0.442 300 E N 0.777 120.988 120.200 0.018 0.000 2.502 300 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 300 E C 0.217 176.817 176.600 0.000 0.000 1.062 300 E CA 0.099 56.501 56.400 0.002 0.000 0.867 300 E CB 0.470 30.164 29.700 -0.010 0.000 0.888 300 E HN 0.108 nan 8.360 nan 0.000 0.510 301 S N 0.265 115.980 115.700 0.025 0.000 2.654 301 S HA 0.131 4.601 4.470 -0.000 0.000 0.283 301 S C 0.636 175.198 174.600 -0.063 0.000 1.180 301 S CA -0.653 57.552 58.200 0.008 0.000 1.021 301 S CB 1.091 64.389 63.200 0.164 0.000 1.018 301 S HN -0.076 nan 8.310 nan 0.000 0.532 302 D N 1.828 122.139 120.400 -0.148 0.000 2.333 302 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 302 D C 1.109 177.279 176.300 -0.216 0.000 0.984 302 D CA 0.708 54.613 54.000 -0.159 0.000 0.873 302 D CB 0.438 41.145 40.800 -0.155 0.000 0.935 302 D HN 0.516 nan 8.370 nan 0.000 0.521 303 A N -0.332 122.267 122.820 -0.369 0.000 2.263 303 A HA 0.200 4.520 4.320 -0.000 0.000 0.200 303 A C 0.231 177.596 177.584 -0.365 0.000 1.428 303 A CA -0.289 51.482 52.037 -0.444 0.000 1.050 303 A CB 0.401 19.004 19.000 -0.662 0.000 1.226 303 A HN -0.066 nan 8.150 nan 0.000 0.501 304 F N 1.538 121.441 119.950 -0.079 0.000 2.379 304 F HA 0.544 5.071 4.527 -0.000 0.000 0.332 304 F C 1.038 176.803 175.800 -0.059 0.000 1.096 304 F CA -0.160 57.791 58.000 -0.083 0.000 1.105 304 F CB 1.481 40.434 39.000 -0.078 0.000 1.189 304 F HN 0.105 nan 8.300 nan 0.000 0.515 305 T N 0.904 115.563 114.554 0.175 0.000 2.930 305 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 305 T C -1.479 173.287 174.700 0.110 0.000 1.052 305 T CA -0.809 61.350 62.100 0.098 0.000 1.017 305 T CB 1.876 70.769 68.868 0.042 0.000 1.137 305 T HN 0.432 nan 8.240 nan 0.000 0.511 306 L N 1.797 123.101 121.223 0.136 0.000 2.565 306 L HA 0.615 4.955 4.340 -0.000 0.000 0.261 306 L C -2.643 174.328 176.870 0.168 0.000 0.932 306 L CA -1.658 53.304 54.840 0.203 0.000 0.878 306 L CB 1.836 44.040 42.059 0.242 0.000 1.333 306 L HN 0.627 nan 8.230 nan 0.000 0.409 307 P HA 0.309 nan 4.420 nan 0.000 0.271 307 P C -1.172 175.885 177.300 -0.404 0.000 1.216 307 P CA -0.231 62.827 63.100 -0.070 0.000 0.776 307 P CB 0.447 32.121 31.700 -0.045 0.000 0.881 308 K N 2.008 122.186 120.400 -0.371 0.000 2.118 308 K HA 0.445 4.765 4.320 -0.000 0.000 0.267 308 K C -0.770 175.501 176.600 -0.549 0.000 0.991 308 K CA -0.380 55.690 56.287 -0.361 0.000 0.916 308 K CB 0.684 33.114 32.500 -0.116 0.000 1.041 308 K HN 0.373 nan 8.250 nan 0.000 0.455 309 Y N 1.371 121.647 120.300 -0.040 0.000 2.425 309 Y HA 0.305 4.855 4.550 -0.000 0.000 0.344 309 Y C -1.942 173.918 175.900 -0.066 0.000 0.969 309 Y CA -2.707 55.345 58.100 -0.079 0.000 1.052 309 Y CB 0.869 39.218 38.460 -0.185 0.000 1.215 309 Y HN 0.524 nan 8.280 nan 0.000 0.451 310 P HA 0.186 nan 4.420 nan 0.000 0.277 310 P C -0.635 176.688 177.300 0.039 0.000 1.240 310 P CA -0.665 62.474 63.100 0.064 0.000 0.798 310 P CB 1.414 33.154 31.700 0.067 0.000 0.979 311 E N 0.648 120.866 120.200 0.029 0.000 2.392 311 E HA 0.455 4.805 4.350 -0.000 0.000 0.259 311 E C -1.008 175.621 176.600 0.048 0.000 1.108 311 E CA -0.564 55.850 56.400 0.023 0.000 0.916 311 E CB 0.399 30.118 29.700 0.032 0.000 0.989 311 E HN 0.613 nan 8.360 nan 0.000 0.432 312 A N 3.099 125.953 122.820 0.057 0.000 2.594 312 A HA 0.340 4.660 4.320 -0.000 0.000 0.296 312 A C -1.709 175.951 177.584 0.126 0.000 1.056 312 A CA -0.770 51.325 52.037 0.098 0.000 0.693 312 A CB 0.545 19.591 19.000 0.078 0.000 1.278 312 A HN 0.612 nan 8.150 nan 0.000 0.408 313 F N 1.987 121.960 119.950 0.037 0.000 2.445 313 F HA 0.482 5.009 4.527 -0.000 0.000 0.359 313 F C 0.422 176.253 175.800 0.052 0.000 1.101 313 F CA -0.198 57.828 58.000 0.043 0.000 1.177 313 F CB 0.698 39.719 39.000 0.035 0.000 1.110 313 F HN 0.716 nan 8.300 nan 0.000 0.522 314 C N 8.541 127.547 119.300 -0.490 0.000 2.325 314 C HA 0.254 4.714 4.460 -0.000 0.000 0.347 314 C C 1.419 176.113 174.990 -0.494 0.000 1.263 314 C CA -0.732 58.100 59.018 -0.309 0.000 1.806 314 C CB -0.731 26.943 27.740 -0.109 0.000 2.405 314 C HN 0.940 nan 8.230 nan 0.000 0.537 315 N N 2.675 121.304 118.700 -0.117 0.000 2.396 315 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 315 N C 1.166 176.639 175.510 -0.062 0.000 1.028 315 N CA 1.157 54.220 53.050 0.021 0.000 0.893 315 N CB -0.143 38.411 38.487 0.113 0.000 0.967 315 N HN 0.922 nan 8.380 nan 0.000 0.440 316 Y N 0.828 120.985 120.300 -0.237 0.000 2.114 316 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 316 Y C 1.847 177.562 175.900 -0.308 0.000 1.119 316 Y CA 1.481 59.381 58.100 -0.333 0.000 1.108 316 Y CB -0.535 37.582 38.460 -0.571 0.000 0.995 316 Y HN -0.180 nan 8.280 nan 0.000 0.491 317 F N 0.054 119.899 119.950 -0.175 0.000 2.367 317 F HA 0.155 4.681 4.527 -0.000 0.000 0.298 317 F C 2.275 177.912 175.800 -0.272 0.000 1.094 317 F CA 1.243 59.115 58.000 -0.214 0.000 1.409 317 F CB -0.771 38.179 39.000 -0.083 0.000 1.064 317 F HN 0.279 nan 8.300 nan 0.000 0.528 318 G N 0.409 109.056 108.800 -0.256 0.000 2.162 318 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 318 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 318 G C 0.320 175.006 174.900 -0.357 0.000 0.976 318 G CA 0.356 45.289 45.100 -0.279 0.000 0.655 318 G HN 0.418 nan 8.290 nan 0.000 0.533 319 K N -0.145 119.986 120.400 -0.449 0.000 2.350 319 K HA 0.694 5.014 4.320 -0.000 0.000 0.241 319 K C -0.108 176.298 176.600 -0.323 0.000 0.994 319 K CA -0.599 55.556 56.287 -0.221 0.000 0.839 319 K CB 1.811 34.269 32.500 -0.070 0.000 1.244 319 K HN 0.078 nan 8.250 nan 0.000 0.443 320 S N 1.843 117.554 115.700 0.019 0.000 2.549 320 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 320 S C -0.479 174.126 174.600 0.008 0.000 1.321 320 S CA -0.610 57.636 58.200 0.075 0.000 1.054 320 S CB -0.236 63.065 63.200 0.170 0.000 0.899 320 S HN 0.551 nan 8.310 nan 0.000 0.497 321 L N 1.209 122.430 121.223 -0.003 0.000 3.020 321 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 321 L C -1.339 175.492 176.870 -0.066 0.000 1.018 321 L CA -1.115 53.713 54.840 -0.020 0.000 0.950 321 L CB 1.310 43.355 42.059 -0.022 0.000 1.510 321 L HN 0.433 nan 8.230 nan 0.000 0.404 322 E N 1.136 121.249 120.200 -0.144 0.000 2.277 322 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 322 E C -0.340 175.899 176.600 -0.602 0.000 1.022 322 E CA -0.602 55.606 56.400 -0.320 0.000 0.853 322 E CB 1.720 31.213 29.700 -0.345 0.000 1.086 322 E HN 0.684 nan 8.360 nan 0.000 0.397 323 S N 1.279 116.643 115.700 -0.560 0.000 2.592 323 S HA 0.247 4.717 4.470 -0.000 0.000 0.271 323 S C -0.629 173.345 174.600 -1.043 0.000 1.326 323 S CA -0.502 57.309 58.200 -0.649 0.000 1.024 323 S CB 0.272 63.190 63.200 -0.469 0.000 0.921 323 S HN 0.493 nan 8.310 nan 0.000 0.527 324 Y N 0.648 120.726 120.300 -0.370 0.000 2.592 324 Y HA 0.365 4.915 4.550 -0.000 0.000 0.354 324 Y C -2.650 173.092 175.900 -0.262 0.000 1.063 324 Y CA -2.227 55.536 58.100 -0.562 0.000 1.205 324 Y CB 0.985 39.347 38.460 -0.164 0.000 1.106 324 Y HN 0.513 nan 8.280 nan 0.000 0.649 325 P HA -0.039 nan 4.420 nan 0.000 0.269 325 P C 0.540 177.948 177.300 0.179 0.000 1.217 325 P CA 0.364 63.418 63.100 -0.077 0.000 0.783 325 P CB 1.042 32.681 31.700 -0.102 0.000 0.898 326 A N 0.781 123.440 122.820 -0.269 0.000 2.167 326 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 326 A C 0.170 177.418 177.584 -0.560 0.000 1.151 326 A CA 1.157 52.908 52.037 -0.477 0.000 0.735 326 A CB -0.768 17.599 19.000 -1.054 0.000 0.802 326 A HN 0.463 nan 8.150 nan 0.000 0.467 327 F N -2.058 117.879 119.950 -0.021 0.000 2.599 327 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 327 F C 0.143 176.112 175.800 0.281 0.000 1.076 327 F CA -0.821 57.217 58.000 0.064 0.000 0.937 327 F CB 1.866 40.864 39.000 -0.004 0.000 1.282 327 F HN -0.017 nan 8.300 nan 0.000 0.460 328 A N 1.837 124.903 122.820 0.410 0.000 2.292 328 A HA 0.374 4.694 4.320 -0.000 0.000 0.319 328 A C -1.469 176.405 177.584 0.483 0.000 1.206 328 A CA -0.499 51.772 52.037 0.390 0.000 0.835 328 A CB 0.565 19.581 19.000 0.027 0.000 1.164 328 A HN 0.909 nan 8.150 nan 0.000 0.505 329 W N 5.383 126.868 121.300 0.309 0.000 2.316 329 W HA 0.476 5.136 4.660 -0.000 0.000 0.339 329 W C -1.734 174.933 176.519 0.247 0.000 1.002 329 W CA -0.601 56.889 57.345 0.241 0.000 1.465 329 W CB 0.894 30.488 29.460 0.222 0.000 1.300 329 W HN 0.573 nan 8.180 nan 0.000 0.378 330 L N 6.110 127.352 121.223 0.031 0.000 2.289 330 L HA 0.750 5.090 4.340 -0.000 0.000 0.285 330 L C 0.145 176.853 176.870 -0.269 0.000 1.049 330 L CA 0.169 54.961 54.840 -0.081 0.000 0.804 330 L CB 1.340 43.332 42.059 -0.113 0.000 1.195 330 L HN 0.382 nan 8.230 nan 0.000 0.428 331 G N 1.482 110.133 108.800 -0.248 0.000 2.605 331 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 331 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 331 G C -1.389 173.410 174.900 -0.169 0.000 1.304 331 G CA -0.472 44.294 45.100 -0.556 0.000 0.941 331 G HN 0.538 nan 8.290 nan 0.000 0.475 332 T N -0.577 113.837 114.554 -0.233 0.000 2.823 332 T HA 0.363 4.713 4.350 -0.000 0.000 0.279 332 T C 1.144 175.746 174.700 -0.164 0.000 0.998 332 T CA -0.537 61.486 62.100 -0.127 0.000 0.994 332 T CB 1.286 70.091 68.868 -0.105 0.000 0.960 332 T HN 0.426 nan 8.240 nan 0.000 0.448 333 K N 2.054 122.366 120.400 -0.147 0.000 2.057 333 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 333 K C 0.716 177.250 176.600 -0.111 0.000 1.050 333 K CA 0.934 57.153 56.287 -0.115 0.000 0.935 333 K CB 0.080 32.518 32.500 -0.103 0.000 0.715 333 K HN 0.650 nan 8.250 nan 0.000 0.439 334 E N 1.449 121.567 120.200 -0.138 0.000 2.422 334 E HA -0.046 4.304 4.350 -0.000 0.000 0.260 334 E C -0.314 176.233 176.600 -0.088 0.000 1.108 334 E CA 0.099 56.431 56.400 -0.114 0.000 0.943 334 E CB 0.430 30.047 29.700 -0.138 0.000 0.961 334 E HN 0.051 nan 8.360 nan 0.000 0.443 335 E N 2.160 122.321 120.200 -0.065 0.000 2.028 335 E HA 0.070 4.420 4.350 -0.000 0.000 0.275 335 E C -0.589 175.988 176.600 -0.039 0.000 1.171 335 E CA -0.052 56.320 56.400 -0.047 0.000 1.186 335 E CB -0.040 29.640 29.700 -0.033 0.000 1.256 335 E HN 0.429 nan 8.360 nan 0.000 0.474 336 T N -1.967 112.560 114.554 -0.044 0.000 2.924 336 T HA 0.250 4.599 4.350 -0.000 0.000 0.291 336 T C -0.122 174.568 174.700 -0.017 0.000 1.045 336 T CA -1.119 60.965 62.100 -0.027 0.000 1.015 336 T CB 2.071 70.922 68.868 -0.027 0.000 1.103 336 T HN -0.068 nan 8.240 nan 0.000 0.496 337 D N 1.495 121.894 120.400 -0.002 0.000 2.416 337 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 337 D C 0.950 177.259 176.300 0.015 0.000 1.250 337 D CA -0.780 53.224 54.000 0.006 0.000 0.967 337 D CB 0.274 41.083 40.800 0.014 0.000 1.059 337 D HN 0.406 nan 8.370 nan 0.000 0.512 338 L N 4.761 125.987 121.223 0.004 0.000 2.046 338 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 338 L C 2.142 179.032 176.870 0.034 0.000 1.077 338 L CA 1.401 56.253 54.840 0.020 0.000 0.747 338 L CB -0.759 41.292 42.059 -0.013 0.000 0.896 338 L HN 0.424 nan 8.230 nan 0.000 0.432 339 V N -1.315 118.612 119.914 0.022 0.000 2.392 339 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 339 V C 2.490 178.609 176.094 0.042 0.000 1.059 339 V CA 2.218 64.536 62.300 0.030 0.000 1.051 339 V CB -0.133 31.706 31.823 0.027 0.000 0.658 339 V HN 0.623 nan 8.190 nan 0.000 0.455 340 S N -0.880 114.844 115.700 0.041 0.000 2.377 340 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 340 S C 1.852 176.492 174.600 0.066 0.000 1.030 340 S CA 0.913 59.139 58.200 0.044 0.000 0.970 340 S CB -0.247 62.972 63.200 0.032 0.000 0.830 340 S HN 0.624 nan 8.310 nan 0.000 0.473 341 E N 1.211 121.460 120.200 0.081 0.000 2.070 341 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 341 E C 2.029 178.761 176.600 0.219 0.000 1.004 341 E CA 0.834 57.316 56.400 0.138 0.000 0.805 341 E CB -0.367 29.401 29.700 0.113 0.000 0.744 341 E HN 0.274 nan 8.360 nan 0.000 0.451 342 L N 0.818 122.132 121.223 0.153 0.000 2.046 342 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 342 L C 2.529 179.487 176.870 0.147 0.000 1.077 342 L CA 1.437 56.368 54.840 0.152 0.000 0.747 342 L CB -1.057 41.058 42.059 0.093 0.000 0.896 342 L HN 0.139 nan 8.230 nan 0.000 0.432 343 R N -0.208 120.350 120.500 0.097 0.000 2.120 343 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 343 R C 2.351 178.679 176.300 0.047 0.000 1.123 343 R CA 1.130 57.268 56.100 0.064 0.000 0.975 343 R CB -0.160 30.165 30.300 0.042 0.000 0.866 343 R HN 0.198 nan 8.270 nan 0.000 0.446 344 R N -0.501 120.024 120.500 0.042 0.000 2.237 344 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 344 R C 0.324 176.495 176.300 -0.215 0.000 1.080 344 R CA 1.272 57.326 56.100 -0.076 0.000 0.995 344 R CB 0.047 30.286 30.300 -0.101 0.000 0.875 344 R HN 0.417 nan 8.270 nan 0.000 0.462 345 H N -0.285 118.800 119.070 0.024 0.000 2.487 345 H HA 0.263 4.819 4.556 -0.000 0.000 0.290 345 H C -0.338 175.007 175.328 0.028 0.000 1.081 345 H CA -0.129 55.931 56.048 0.020 0.000 1.116 345 H CB 0.556 30.330 29.762 0.020 0.000 1.560 345 H HN 0.027 nan 8.280 nan 0.000 0.548 346 K N -0.212 120.244 120.400 0.094 0.000 3.129 346 K HA -0.123 4.197 4.320 -0.000 0.000 0.273 346 K C -1.010 175.651 176.600 0.102 0.000 1.123 346 K CA 0.382 56.719 56.287 0.083 0.000 0.800 346 K CB -1.748 30.798 32.500 0.077 0.000 1.238 346 K HN 0.087 nan 8.250 nan 0.000 0.492 347 V N 2.378 122.358 119.914 0.109 0.000 2.376 347 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 347 V C 0.323 176.450 176.094 0.056 0.000 1.015 347 V CA -0.702 61.660 62.300 0.103 0.000 0.834 347 V CB 1.444 33.367 31.823 0.167 0.000 1.001 347 V HN 0.151 nan 8.190 nan 0.000 0.428 348 M N 4.117 123.726 119.600 0.014 0.000 2.274 348 M HA 0.633 5.113 4.480 -0.000 0.000 0.344 348 M C 0.216 176.488 176.300 -0.047 0.000 1.161 348 M CA 0.207 55.499 55.300 -0.012 0.000 1.126 348 M CB 1.289 33.871 32.600 -0.030 0.000 1.522 348 M HN 0.754 nan 8.290 nan 0.000 0.461 349 S N 1.511 117.197 115.700 -0.024 0.000 2.625 349 S HA 0.739 5.209 4.470 -0.000 0.000 0.271 349 S C -1.131 173.478 174.600 0.014 0.000 1.161 349 S CA -1.156 57.033 58.200 -0.017 0.000 0.820 349 S CB 2.409 65.603 63.200 -0.011 0.000 1.137 349 S HN 0.692 nan 8.310 nan 0.000 0.470 350 R N 1.247 121.771 120.500 0.040 0.000 2.221 350 R HA 0.721 5.061 4.340 -0.000 0.000 0.327 350 R C 0.252 176.593 176.300 0.069 0.000 1.033 350 R CA 0.093 56.221 56.100 0.046 0.000 0.887 350 R CB 0.371 30.694 30.300 0.039 0.000 1.057 350 R HN 1.018 nan 8.270 nan 0.000 0.455 351 A N 3.252 126.104 122.820 0.052 0.000 2.531 351 A HA 0.262 4.582 4.320 -0.000 0.000 0.236 351 A C 1.375 179.019 177.584 0.100 0.000 1.062 351 A CA 0.418 52.489 52.037 0.058 0.000 0.760 351 A CB 0.075 19.101 19.000 0.043 0.000 0.995 351 A HN 0.974 nan 8.150 nan 0.000 0.501 352 G N 0.544 109.405 108.800 0.102 0.000 2.422 352 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 352 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 352 G C 1.056 176.042 174.900 0.144 0.000 1.146 352 G CA 1.043 46.261 45.100 0.196 0.000 0.769 352 G HN 0.877 nan 8.290 nan 0.000 0.547 353 E N 0.266 120.516 120.200 0.084 0.000 2.265 353 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 353 E C 2.635 179.265 176.600 0.050 0.000 0.996 353 E CA 0.263 56.700 56.400 0.062 0.000 0.832 353 E CB -0.035 29.702 29.700 0.061 0.000 0.756 353 E HN 0.322 nan 8.360 nan 0.000 0.491 354 R N 0.173 120.698 120.500 0.042 0.000 2.090 354 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 354 R C 1.929 178.220 176.300 -0.013 0.000 1.110 354 R CA 0.775 56.891 56.100 0.027 0.000 0.973 354 R CB -0.461 29.843 30.300 0.007 0.000 0.869 354 R HN 0.213 nan 8.270 nan 0.000 0.440 355 C N 0.605 119.854 119.300 -0.085 0.000 2.524 355 C HA 0.297 4.757 4.460 -0.000 0.000 0.301 355 C C 1.277 175.777 174.990 -0.816 0.000 1.296 355 C CA 0.031 58.858 59.018 -0.318 0.000 1.683 355 C CB -1.025 26.601 27.740 -0.191 0.000 1.764 355 C HN 0.749 nan 8.230 nan 0.000 0.597 356 G N 1.311 109.757 108.800 -0.590 0.000 2.176 356 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 356 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 356 G C 0.215 174.999 174.900 -0.193 0.000 1.024 356 G CA 0.605 45.393 45.100 -0.520 0.000 0.755 356 G HN 0.552 nan 8.290 nan 0.000 0.507 357 S N -0.665 115.008 115.700 -0.046 0.000 2.786 357 S HA 0.686 5.156 4.470 -0.000 0.000 0.302 357 S C 0.182 174.839 174.600 0.095 0.000 1.080 357 S CA 0.324 58.575 58.200 0.086 0.000 0.925 357 S CB 0.914 64.280 63.200 0.276 0.000 1.325 357 S HN 0.609 nan 8.310 nan 0.000 0.576 358 D N 0.098 120.573 120.400 0.124 0.000 2.549 358 D HA 0.382 5.022 4.640 -0.000 0.000 0.270 358 D C 0.066 176.416 176.300 0.084 0.000 1.181 358 D CA -0.522 53.539 54.000 0.102 0.000 1.070 358 D CB 0.247 41.110 40.800 0.106 0.000 1.154 358 D HN 0.362 nan 8.370 nan 0.000 0.602 359 K N -1.115 119.314 120.400 0.049 0.000 2.486 359 K HA 0.047 4.366 4.320 -0.000 0.000 0.194 359 K C 1.080 177.668 176.600 -0.020 0.000 1.033 359 K CA 0.385 56.684 56.287 0.020 0.000 1.004 359 K CB 0.095 32.605 32.500 0.016 0.000 0.798 359 K HN 0.262 nan 8.250 nan 0.000 0.495 360 K N -0.117 120.259 120.400 -0.039 0.000 2.444 360 K HA 0.038 4.357 4.320 -0.000 0.000 0.193 360 K C -0.411 175.937 176.600 -0.421 0.000 1.024 360 K CA 0.320 56.504 56.287 -0.172 0.000 1.077 360 K CB 0.241 32.637 32.500 -0.174 0.000 0.833 360 K HN 0.140 nan 8.250 nan 0.000 0.517 361 H N -1.174 117.732 119.070 -0.274 0.000 2.768 361 H HA 0.351 4.906 4.556 -0.000 0.000 0.371 361 H C -0.921 174.149 175.328 -0.430 0.000 1.151 361 H CA -1.003 54.704 56.048 -0.569 0.000 1.165 361 H CB 1.972 31.027 29.762 -1.178 0.000 1.722 361 H HN -0.140 nan 8.280 nan 0.000 0.543 362 V N -0.305 119.443 119.914 -0.277 0.000 3.130 362 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 362 V C -0.576 175.572 176.094 0.089 0.000 1.158 362 V CA -1.224 61.040 62.300 -0.060 0.000 1.029 362 V CB 2.250 34.063 31.823 -0.017 0.000 1.057 362 V HN 0.779 nan 8.190 nan 0.000 0.436 363 R N 1.634 122.278 120.500 0.241 0.000 2.343 363 R HA 0.759 5.099 4.340 -0.000 0.000 0.320 363 R C -1.150 175.267 176.300 0.195 0.000 0.956 363 R CA -0.362 55.928 56.100 0.317 0.000 0.836 363 R CB 1.760 32.191 30.300 0.220 0.000 1.151 363 R HN 1.254 nan 8.270 nan 0.000 0.450 364 V N 2.095 122.121 119.914 0.188 0.000 2.448 364 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 364 V C -0.162 175.981 176.094 0.082 0.000 1.025 364 V CA -0.625 61.684 62.300 0.016 0.000 0.859 364 V CB 1.694 33.369 31.823 -0.247 0.000 0.988 364 V HN 0.808 nan 8.190 nan 0.000 0.431 365 S N 6.094 121.800 115.700 0.011 0.000 2.537 365 S HA 0.271 4.741 4.470 -0.000 0.000 0.286 365 S C 0.784 175.255 174.600 -0.215 0.000 1.299 365 S CA -0.377 57.723 58.200 -0.166 0.000 1.067 365 S CB 0.338 63.453 63.200 -0.142 0.000 0.864 365 S HN 0.796 nan 8.310 nan 0.000 0.494 366 M N 5.480 124.926 119.600 -0.256 0.000 2.493 366 M HA 0.227 4.707 4.480 -0.000 0.000 0.244 366 M C 0.102 176.238 176.300 -0.274 0.000 1.182 366 M CA 0.484 55.644 55.300 -0.232 0.000 0.981 366 M CB -0.505 32.004 32.600 -0.153 0.000 1.551 366 M HN 0.592 nan 8.290 nan 0.000 0.476 367 L N -0.033 121.051 121.223 -0.231 0.000 3.168 367 L HA 0.183 4.523 4.340 -0.000 0.000 0.277 367 L C 0.982 177.772 176.870 -0.133 0.000 1.245 367 L CA -0.183 54.542 54.840 -0.192 0.000 1.035 367 L CB 0.243 42.232 42.059 -0.118 0.000 1.399 367 L HN 0.188 nan 8.230 nan 0.000 0.580 368 S N -0.386 115.256 115.700 -0.097 0.000 2.686 368 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 368 S C 0.510 175.098 174.600 -0.020 0.000 1.194 368 S CA -0.660 57.528 58.200 -0.020 0.000 0.990 368 S CB 1.037 64.252 63.200 0.025 0.000 1.029 368 S HN 0.217 nan 8.310 nan 0.000 0.560 369 R N 0.649 121.163 120.500 0.023 0.000 2.734 369 R HA 0.092 4.432 4.340 -0.000 0.000 0.266 369 R C 1.530 177.873 176.300 0.072 0.000 1.044 369 R CA -0.025 56.094 56.100 0.031 0.000 1.128 369 R CB 0.163 30.486 30.300 0.039 0.000 1.010 369 R HN 0.860 nan 8.270 nan 0.000 0.461 370 E N 1.682 121.922 120.200 0.066 0.000 2.033 370 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 370 E C 1.384 178.085 176.600 0.169 0.000 1.011 370 E CA 2.174 58.647 56.400 0.122 0.000 0.815 370 E CB 0.011 29.758 29.700 0.079 0.000 0.755 370 E HN 0.715 nan 8.360 nan 0.000 0.451 371 D N 0.226 120.693 120.400 0.111 0.000 2.126 371 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 371 D C 2.007 178.383 176.300 0.126 0.000 1.001 371 D CA 1.679 55.742 54.000 0.106 0.000 0.841 371 D CB -0.831 40.015 40.800 0.077 0.000 0.949 371 D HN 0.193 nan 8.370 nan 0.000 0.446 372 V N -0.082 119.904 119.914 0.121 0.000 2.332 372 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 372 V C 2.357 178.559 176.094 0.181 0.000 1.055 372 V CA 1.773 64.149 62.300 0.128 0.000 1.038 372 V CB -0.856 31.021 31.823 0.091 0.000 0.651 372 V HN 0.141 nan 8.190 nan 0.000 0.450 373 F N 1.902 121.888 119.950 0.059 0.000 2.102 373 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 373 F C 2.320 178.213 175.800 0.156 0.000 1.105 373 F CA 1.925 59.984 58.000 0.098 0.000 1.239 373 F CB -0.513 38.505 39.000 0.031 0.000 0.991 373 F HN 0.196 nan 8.300 nan 0.000 0.474 374 N N 0.557 119.269 118.700 0.021 0.000 2.104 374 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 374 N C 2.094 177.538 175.510 -0.109 0.000 1.024 374 N CA 1.788 54.780 53.050 -0.096 0.000 0.853 374 N CB -0.867 37.637 38.487 0.029 0.000 1.008 374 N HN 0.272 nan 8.380 nan 0.000 0.424 375 V N 1.230 121.147 119.914 0.004 0.000 2.343 375 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 375 V C 1.992 178.083 176.094 -0.005 0.000 1.051 375 V CA 1.332 63.649 62.300 0.028 0.000 1.036 375 V CB -0.708 31.200 31.823 0.140 0.000 0.654 375 V HN 0.246 nan 8.190 nan 0.000 0.451 376 F N 0.480 120.341 119.950 -0.147 0.000 2.095 376 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 376 F C 2.044 177.680 175.800 -0.273 0.000 1.104 376 F CA 1.816 59.699 58.000 -0.195 0.000 1.232 376 F CB -0.150 38.717 39.000 -0.223 0.000 0.987 376 F HN 0.060 nan 8.300 nan 0.000 0.475 377 L N 0.313 121.042 121.223 -0.824 0.000 2.046 377 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 377 L C 2.522 179.076 176.870 -0.528 0.000 1.077 377 L CA 1.815 56.123 54.840 -0.886 0.000 0.747 377 L CB -0.930 40.726 42.059 -0.671 0.000 0.896 377 L HN 0.234 nan 8.230 nan 0.000 0.432 378 E N 0.299 120.297 120.200 -0.336 0.000 2.058 378 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 378 E C 2.393 178.877 176.600 -0.194 0.000 0.997 378 E CA 1.263 57.538 56.400 -0.209 0.000 0.801 378 E CB 0.111 29.731 29.700 -0.134 0.000 0.746 378 E HN 0.340 nan 8.360 nan 0.000 0.450 379 R N 0.160 120.545 120.500 -0.192 0.000 2.075 379 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 379 R C 2.580 178.746 176.300 -0.225 0.000 1.126 379 R CA 0.902 56.919 56.100 -0.138 0.000 0.963 379 R CB -0.335 29.945 30.300 -0.033 0.000 0.858 379 R HN 0.259 nan 8.270 nan 0.000 0.435 380 L N 0.432 121.409 121.223 -0.411 0.000 2.012 380 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 380 L C 2.443 179.171 176.870 -0.236 0.000 1.073 380 L CA 1.668 56.248 54.840 -0.433 0.000 0.748 380 L CB -0.591 40.992 42.059 -0.794 0.000 0.891 380 L HN 0.288 nan 8.230 nan 0.000 0.431 381 A N -0.466 122.208 122.820 -0.245 0.000 1.986 381 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 381 A C 1.690 179.213 177.584 -0.101 0.000 1.171 381 A CA 2.177 54.127 52.037 -0.144 0.000 0.640 381 A CB -0.541 18.368 19.000 -0.152 0.000 0.811 381 A HN 0.523 nan 8.150 nan 0.000 0.451 382 N N -0.916 117.713 118.700 -0.117 0.000 2.280 382 N HA 0.164 4.904 4.740 -0.000 0.000 0.192 382 N C 0.459 175.899 175.510 -0.117 0.000 1.109 382 N CA -0.066 52.933 53.050 -0.085 0.000 0.855 382 N CB -0.097 38.357 38.487 -0.054 0.000 0.974 382 N HN 0.356 nan 8.380 nan 0.000 0.482 383 M N 0.000 119.480 119.600 -0.200 0.000 2.572 383 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 383 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 383 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 383 M HN 0.000 nan 8.290 nan 0.000 0.411