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 1vkd_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVFTEKIPNI PWEERPEGYT GPVWRYSKNP IIGRNPVPKG ARVFNSAVVP DATA SEQUENCE YNGEFVGVFR IDHKNTRPFL HFGRSKDGIN WEIEPEEIQW VDVNGEPFQP DATA SEQUENCE SYAYDPRVVK IEDTYYITFC TDDHGPTIGV GXTKDFKTFV RLPNAYVPFN DATA SEQUENCE RNGVLFPRKI NGKYVXLNRP SDNGHTPFGD IFLSESPDXI HWGNHRFVLG DATA SEQUENCE RSSYNWWENL KIGAGPYPIE TSEGWLLIYH GVTLTCNGYV YSFGAALLDL DATA SEQUENCE DDPSKVLYRS RYYLLTPEEE YETVGFVPNV VFPCAALCDA DTGRVAIYYG DATA SEQUENCE AADTHVALAF GYIDEIVDFV KRNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.495 176.600 -0.176 0.000 0.988 2 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 2 K CB 0.000 32.306 32.500 -0.323 0.000 1.064 3 V N 2.592 122.349 119.914 -0.263 0.000 2.487 3 V HA 0.455 4.575 4.120 0.000 0.000 0.298 3 V C -0.911 175.043 176.094 -0.233 0.000 1.028 3 V CA -0.742 61.496 62.300 -0.103 0.000 0.860 3 V CB 1.065 32.888 31.823 -0.000 0.000 0.991 3 V HN 0.595 nan 8.190 nan 0.000 0.427 4 F N 3.661 123.642 119.950 0.051 0.000 2.509 4 F HA 0.478 5.005 4.527 0.000 0.000 0.344 4 F C 1.039 176.917 175.800 0.130 0.000 1.197 4 F CA -0.344 57.698 58.000 0.071 0.000 1.294 4 F CB 0.463 39.488 39.000 0.042 0.000 1.643 4 F HN 0.626 nan 8.300 nan 0.000 0.596 5 T N -2.974 111.705 114.554 0.208 0.000 2.724 5 T HA 0.567 4.917 4.350 0.000 0.000 0.274 5 T C -0.168 174.631 174.700 0.166 0.000 0.984 5 T CA -1.086 61.152 62.100 0.229 0.000 1.024 5 T CB 1.236 70.249 68.868 0.241 0.000 1.320 5 T HN 0.159 nan 8.240 nan 0.000 0.555 6 E N 0.639 120.946 120.200 0.178 0.000 2.392 6 E HA 0.304 4.654 4.350 0.000 0.000 0.259 6 E C -0.428 176.234 176.600 0.104 0.000 1.108 6 E CA -0.538 55.945 56.400 0.137 0.000 0.916 6 E CB 0.511 30.305 29.700 0.158 0.000 0.989 6 E HN 0.394 nan 8.360 nan 0.000 0.432 7 K N 1.813 122.256 120.400 0.072 0.000 2.379 7 K HA 0.205 4.525 4.320 0.000 0.000 0.284 7 K C -0.243 176.396 176.600 0.065 0.000 1.044 7 K CA 0.352 56.670 56.287 0.052 0.000 0.974 7 K CB 0.338 32.857 32.500 0.030 0.000 0.962 7 K HN 0.396 nan 8.250 nan 0.000 0.474 8 I N 5.264 125.879 120.570 0.076 0.000 2.862 8 I HA 0.136 4.306 4.170 0.000 0.000 0.285 8 I C -1.974 174.200 176.117 0.095 0.000 1.339 8 I CA -1.951 59.415 61.300 0.109 0.000 1.002 8 I CB 1.282 39.405 38.000 0.206 0.000 1.618 8 I HN 0.352 nan 8.210 nan 0.000 0.593 9 P HA -0.172 nan 4.420 nan 0.000 0.216 9 P C 0.776 178.119 177.300 0.072 0.000 1.150 9 P CA 1.503 64.626 63.100 0.038 0.000 0.843 9 P CB -0.053 31.661 31.700 0.024 0.000 0.787 10 N N -0.843 117.937 118.700 0.133 0.000 2.295 10 N HA 0.013 4.753 4.740 0.000 0.000 0.221 10 N C 0.325 176.056 175.510 0.368 0.000 1.129 10 N CA -0.544 52.628 53.050 0.203 0.000 0.836 10 N CB -1.111 37.485 38.487 0.181 0.000 1.040 10 N HN 0.159 nan 8.380 nan 0.000 0.494 11 I N 1.955 122.724 120.570 0.332 0.000 2.906 11 I HA -0.048 4.122 4.170 0.000 0.000 0.302 11 I C -1.725 174.473 176.117 0.135 0.000 1.220 11 I CA -0.899 60.571 61.300 0.283 0.000 1.441 11 I CB 0.596 38.709 38.000 0.188 0.000 1.336 11 I HN 0.051 nan 8.210 nan 0.000 0.565 12 P HA -0.054 nan 4.420 nan 0.000 0.262 12 P C -1.163 176.230 177.300 0.156 0.000 1.182 12 P CA 0.327 63.421 63.100 -0.011 0.000 0.761 12 P CB 0.270 31.911 31.700 -0.098 0.000 0.795 13 W N 3.006 124.062 121.300 -0.406 0.000 3.363 13 W HA 0.374 5.034 4.660 0.000 0.000 0.306 13 W C -1.798 174.183 176.519 -0.897 0.000 1.253 13 W CA -0.623 56.238 57.345 -0.806 0.000 1.195 13 W CB 2.590 31.838 29.460 -0.354 0.000 1.366 13 W HN 0.395 nan 8.180 nan 0.000 0.551 14 E N 3.078 121.992 120.200 -2.144 0.000 2.321 14 E HA 0.129 4.479 4.350 0.000 0.000 0.278 14 E C -0.645 175.305 176.600 -1.083 0.000 0.902 14 E CA -0.434 55.293 56.400 -1.121 0.000 0.758 14 E CB 1.944 31.350 29.700 -0.489 0.000 1.213 14 E HN 0.306 nan 8.360 nan 0.000 0.426 15 E N 2.433 122.334 120.200 -0.499 0.000 2.436 15 E HA -0.003 4.347 4.350 0.000 0.000 0.262 15 E C 0.198 176.520 176.600 -0.464 0.000 1.063 15 E CA 0.157 56.419 56.400 -0.230 0.000 0.944 15 E CB 0.455 30.121 29.700 -0.056 0.000 0.950 15 E HN 0.495 nan 8.360 nan 0.000 0.444 16 R N 1.766 121.702 120.500 -0.940 0.000 2.643 16 R HA 0.244 4.584 4.340 0.000 0.000 0.270 16 R C -2.254 173.617 176.300 -0.714 0.000 1.061 16 R CA -1.298 53.781 56.100 -1.702 0.000 1.107 16 R CB -0.557 28.565 30.300 -1.963 0.000 0.999 16 R HN 0.072 nan 8.270 nan 0.000 0.460 17 P HA -0.066 nan 4.420 nan 0.000 0.267 17 P C -0.857 176.352 177.300 -0.151 0.000 1.200 17 P CA -0.071 62.874 63.100 -0.258 0.000 0.772 17 P CB 0.503 32.084 31.700 -0.200 0.000 0.855 18 E N 2.294 122.437 120.200 -0.095 0.000 2.765 18 E HA 0.108 4.458 4.350 0.000 0.000 0.256 18 E C 1.233 177.822 176.600 -0.018 0.000 0.935 18 E CA 1.291 57.659 56.400 -0.054 0.000 0.954 18 E CB -0.973 28.704 29.700 -0.039 0.000 0.908 18 E HN 0.749 nan 8.360 nan 0.000 0.500 19 G N 3.444 112.234 108.800 -0.017 0.000 2.166 19 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 19 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 19 G C -0.143 174.766 174.900 0.015 0.000 0.986 19 G CA 0.485 45.581 45.100 -0.006 0.000 0.683 19 G HN 0.685 nan 8.290 nan 0.000 0.527 20 Y N 2.028 122.264 120.300 -0.107 0.000 2.402 20 Y HA 0.394 4.944 4.550 0.000 0.000 0.333 20 Y C 1.901 177.764 175.900 -0.061 0.000 1.076 20 Y CA 0.979 59.025 58.100 -0.092 0.000 1.299 20 Y CB 1.016 39.393 38.460 -0.139 0.000 1.197 20 Y HN 0.226 nan 8.280 nan 0.000 0.517 21 T N 1.272 115.498 114.554 -0.546 0.000 3.044 21 T HA 0.243 4.593 4.350 0.000 0.000 0.255 21 T C 1.057 175.556 174.700 -0.335 0.000 1.073 21 T CA 0.301 62.202 62.100 -0.332 0.000 1.125 21 T CB -0.421 68.309 68.868 -0.230 0.000 0.908 21 T HN 0.756 nan 8.240 nan 0.000 0.480 22 G N 2.838 111.200 108.800 -0.731 0.000 2.614 22 G HA2 0.397 4.357 3.960 0.000 0.000 0.239 22 G HA3 0.397 4.357 3.960 0.000 0.000 0.239 22 G C -1.094 173.873 174.900 0.112 0.000 1.240 22 G CA -1.014 43.915 45.100 -0.285 0.000 0.842 22 G HN 0.164 nan 8.290 nan 0.000 0.584 23 P HA 0.045 nan 4.420 nan 0.000 0.231 23 P C 0.078 177.485 177.300 0.178 0.000 1.168 23 P CA 0.467 63.592 63.100 0.042 0.000 0.779 23 P CB 0.518 32.006 31.700 -0.355 0.000 0.844 24 V N 0.571 120.584 119.914 0.165 0.000 2.808 24 V HA 0.429 4.549 4.120 0.000 0.000 0.308 24 V C -1.329 174.872 176.094 0.178 0.000 1.099 24 V CA -0.659 61.628 62.300 -0.021 0.000 0.920 24 V CB 2.159 33.898 31.823 -0.140 0.000 1.014 24 V HN 0.137 nan 8.190 nan 0.000 0.425 25 W N 2.904 124.175 121.300 -0.048 0.000 2.936 25 W HA 0.836 5.496 4.660 0.000 0.000 0.338 25 W C -0.419 176.032 176.519 -0.113 0.000 1.121 25 W CA -1.178 56.022 57.345 -0.241 0.000 1.209 25 W CB 0.886 30.039 29.460 -0.511 0.000 1.420 25 W HN 0.353 nan 8.180 nan 0.000 0.516 26 R N 1.727 122.272 120.500 0.075 0.000 2.643 26 R HA 0.074 4.414 4.340 0.000 0.000 0.270 26 R C -0.526 175.927 176.300 0.255 0.000 1.061 26 R CA -0.721 55.457 56.100 0.131 0.000 1.107 26 R CB 0.356 30.772 30.300 0.194 0.000 0.999 26 R HN 0.584 nan 8.270 nan 0.000 0.460 27 Y N 2.019 122.356 120.300 0.062 0.000 2.544 27 Y HA -0.098 4.452 4.550 0.000 0.000 0.330 27 Y C 1.272 177.237 175.900 0.107 0.000 1.136 27 Y CA -0.236 57.994 58.100 0.218 0.000 1.417 27 Y CB 0.694 39.233 38.460 0.132 0.000 1.229 27 Y HN 0.745 nan 8.280 nan 0.000 0.532 28 S N 3.339 118.953 115.700 -0.143 0.000 2.474 28 S HA -0.114 4.356 4.470 0.000 0.000 0.235 28 S C 1.044 175.387 174.600 -0.428 0.000 0.997 28 S CA 1.156 59.223 58.200 -0.222 0.000 0.949 28 S CB -0.217 62.893 63.200 -0.149 0.000 0.766 28 S HN 0.761 nan 8.310 nan 0.000 0.517 29 K N 0.965 120.783 120.400 -0.971 0.000 2.397 29 K HA 0.276 4.596 4.320 0.000 0.000 0.202 29 K C -0.374 175.895 176.600 -0.551 0.000 1.022 29 K CA -0.409 55.410 56.287 -0.780 0.000 1.141 29 K CB 0.092 32.080 32.500 -0.854 0.000 0.857 29 K HN 0.236 nan 8.250 nan 0.000 0.514 30 N N 2.878 121.292 118.700 -0.476 0.000 2.395 30 N HA 0.026 4.766 4.740 0.000 0.000 0.246 30 N C -2.358 172.692 175.510 -0.766 0.000 1.246 30 N CA -0.845 51.887 53.050 -0.531 0.000 0.879 30 N CB 0.282 38.379 38.487 -0.650 0.000 1.098 30 N HN 0.058 nan 8.380 nan 0.000 0.444 31 P HA 0.220 nan 4.420 nan 0.000 0.278 31 P C 0.791 177.954 177.300 -0.228 0.000 1.258 31 P CA -0.382 62.355 63.100 -0.605 0.000 0.811 31 P CB 0.772 32.103 31.700 -0.614 0.000 1.063 32 I N -1.466 119.065 120.570 -0.064 0.000 2.852 32 I HA 0.359 4.529 4.170 0.000 0.000 0.264 32 I C 0.898 177.063 176.117 0.079 0.000 1.179 32 I CA 0.643 61.992 61.300 0.082 0.000 1.480 32 I CB 0.187 38.313 38.000 0.211 0.000 1.111 32 I HN 0.134 nan 8.210 nan 0.000 0.441 33 I N -0.450 120.152 120.570 0.053 0.000 2.984 33 I HA 0.614 4.784 4.170 0.000 0.000 0.303 33 I C -0.133 176.033 176.117 0.082 0.000 1.381 33 I CA -0.330 60.997 61.300 0.044 0.000 0.988 33 I CB 2.049 40.053 38.000 0.007 0.000 1.307 33 I HN 0.181 nan 8.210 nan 0.000 0.460 34 G N 4.017 112.863 108.800 0.077 0.000 3.326 34 G HA2 0.237 4.197 3.960 0.000 0.000 0.138 34 G HA3 0.237 4.197 3.960 0.000 0.000 0.138 34 G C -0.812 174.087 174.900 -0.002 0.000 1.172 34 G CA -0.664 44.497 45.100 0.101 0.000 1.485 34 G HN 0.492 nan 8.290 nan 0.000 0.725 35 R N 1.673 122.175 120.500 0.004 0.000 2.543 35 R HA 0.263 4.603 4.340 0.000 0.000 0.277 35 R C -0.190 176.082 176.300 -0.046 0.000 1.074 35 R CA 0.011 56.085 56.100 -0.044 0.000 1.076 35 R CB 0.129 30.414 30.300 -0.024 0.000 0.993 35 R HN 0.537 nan 8.270 nan 0.000 0.459 36 N N 2.063 120.721 118.700 -0.071 0.000 2.688 36 N HA -0.134 4.606 4.740 0.000 0.000 0.258 36 N C -1.842 173.612 175.510 -0.092 0.000 1.016 36 N CA 0.403 53.404 53.050 -0.082 0.000 0.747 36 N CB -0.657 37.792 38.487 -0.063 0.000 0.895 36 N HN 0.578 nan 8.380 nan 0.000 0.543 37 P HA -0.068 nan 4.420 nan 0.000 0.219 37 P C 0.783 177.990 177.300 -0.155 0.000 1.150 37 P CA 1.229 64.246 63.100 -0.139 0.000 0.814 37 P CB 0.391 31.977 31.700 -0.190 0.000 0.787 38 V N -6.889 112.916 119.914 -0.180 0.000 3.159 38 V HA 0.455 4.575 4.120 0.000 0.000 0.308 38 V C -2.202 173.787 176.094 -0.174 0.000 1.190 38 V CA -2.220 59.975 62.300 -0.175 0.000 1.037 38 V CB 1.122 32.814 31.823 -0.219 0.000 1.060 38 V HN -0.378 nan 8.190 nan 0.000 0.437 39 P HA -0.062 nan 4.420 nan 0.000 0.216 39 P C 1.121 178.311 177.300 -0.182 0.000 1.150 39 P CA 1.698 64.717 63.100 -0.136 0.000 0.843 39 P CB 0.106 31.742 31.700 -0.107 0.000 0.787 40 K N -1.063 119.171 120.400 -0.276 0.000 2.444 40 K HA 0.155 4.475 4.320 0.000 0.000 0.193 40 K C 1.147 177.465 176.600 -0.471 0.000 1.024 40 K CA 0.015 56.058 56.287 -0.406 0.000 1.077 40 K CB -0.050 32.071 32.500 -0.633 0.000 0.833 40 K HN 0.114 nan 8.250 nan 0.000 0.517 41 G N -0.193 108.393 108.800 -0.356 0.000 2.348 41 G HA2 0.409 4.369 3.960 0.000 0.000 0.312 41 G HA3 0.409 4.369 3.960 0.000 0.000 0.312 41 G C 0.425 175.238 174.900 -0.144 0.000 1.126 41 G CA -0.407 44.538 45.100 -0.257 0.000 0.865 41 G HN 0.114 nan 8.290 nan 0.000 0.474 42 A N 2.788 125.555 122.820 -0.088 0.000 1.901 42 A HA 0.484 4.804 4.320 0.000 0.000 0.210 42 A C 1.237 178.759 177.584 -0.103 0.000 1.208 42 A CA 0.569 52.549 52.037 -0.096 0.000 0.644 42 A CB 0.300 19.232 19.000 -0.112 0.000 0.863 42 A HN 0.569 nan 8.150 nan 0.000 0.454 43 R N -1.892 118.566 120.500 -0.070 0.000 2.566 43 R HA 0.502 4.842 4.340 0.000 0.000 0.271 43 R C -1.769 174.594 176.300 0.104 0.000 1.071 43 R CA -0.265 55.821 56.100 -0.023 0.000 0.915 43 R CB 2.576 32.817 30.300 -0.098 0.000 1.228 43 R HN 0.132 nan 8.270 nan 0.000 0.449 44 V N 5.144 125.104 119.914 0.076 0.000 2.417 44 V HA 0.629 4.749 4.120 0.000 0.000 0.291 44 V C -0.895 175.320 176.094 0.200 0.000 1.024 44 V CA -0.093 62.235 62.300 0.047 0.000 0.861 44 V CB 1.066 32.832 31.823 -0.094 0.000 0.985 44 V HN 0.834 nan 8.190 nan 0.000 0.436 45 F N 3.129 123.061 119.950 -0.030 0.000 3.083 45 F HA 0.520 5.047 4.527 0.000 0.000 0.355 45 F C -0.090 175.714 175.800 0.007 0.000 1.194 45 F CA -0.888 57.101 58.000 -0.019 0.000 1.027 45 F CB -0.679 38.284 39.000 -0.062 0.000 1.386 45 F HN 0.403 nan 8.300 nan 0.000 0.513 46 N N 1.105 119.641 118.700 -0.273 0.000 2.272 46 N HA 0.657 5.397 4.740 0.000 0.000 0.305 46 N C -1.142 174.262 175.510 -0.176 0.000 1.103 46 N CA -0.666 52.300 53.050 -0.140 0.000 0.791 46 N CB 1.940 40.322 38.487 -0.175 0.000 1.356 46 N HN 0.200 nan 8.380 nan 0.000 0.486 47 S N -0.251 115.289 115.700 -0.265 0.000 2.673 47 S HA 0.556 5.026 4.470 0.000 0.000 0.256 47 S C -0.977 173.265 174.600 -0.596 0.000 1.141 47 S CA -0.939 56.823 58.200 -0.731 0.000 1.109 47 S CB 0.954 63.731 63.200 -0.705 0.000 1.101 47 S HN 0.638 nan 8.310 nan 0.000 0.471 48 A N 3.506 125.995 122.820 -0.551 0.000 2.391 48 A HA 0.659 4.979 4.320 0.000 0.000 0.316 48 A C -0.110 177.241 177.584 -0.388 0.000 1.381 48 A CA -0.546 51.324 52.037 -0.279 0.000 0.998 48 A CB -0.069 18.889 19.000 -0.069 0.000 1.147 48 A HN 0.906 nan 8.150 nan 0.000 0.545 49 V N 3.922 123.610 119.914 -0.377 0.000 2.472 49 V HA 0.584 4.704 4.120 0.000 0.000 0.290 49 V C 0.231 176.372 176.094 0.078 0.000 1.037 49 V CA -0.291 61.832 62.300 -0.296 0.000 0.908 49 V CB 1.356 32.778 31.823 -0.668 0.000 0.985 49 V HN 0.914 nan 8.190 nan 0.000 0.454 50 V N 3.021 123.047 119.914 0.186 0.000 3.040 50 V HA 0.777 4.897 4.120 0.000 0.000 0.312 50 V C -2.951 173.375 176.094 0.387 0.000 1.115 50 V CA -2.888 59.620 62.300 0.348 0.000 0.998 50 V CB 2.211 34.287 31.823 0.423 0.000 1.042 50 V HN 0.659 nan 8.190 nan 0.000 0.433 51 P HA 0.398 nan 4.420 nan 0.000 0.275 51 P C -1.673 175.759 177.300 0.220 0.000 1.227 51 P CA 0.260 63.448 63.100 0.147 0.000 0.781 51 P CB 0.104 31.869 31.700 0.109 0.000 0.906 52 Y N 2.491 122.735 120.300 -0.093 0.000 2.358 52 Y HA 0.286 4.836 4.550 0.000 0.000 0.324 52 Y C 0.297 176.166 175.900 -0.052 0.000 1.123 52 Y CA -0.534 57.560 58.100 -0.010 0.000 1.067 52 Y CB 1.020 39.433 38.460 -0.079 0.000 1.230 52 Y HN 0.522 nan 8.280 nan 0.000 0.429 53 N N 4.310 122.750 118.700 -0.432 0.000 2.754 53 N HA -0.207 4.533 4.740 0.000 0.000 0.248 53 N C 0.789 176.177 175.510 -0.203 0.000 1.093 53 N CA 1.428 54.252 53.050 -0.378 0.000 0.699 53 N CB -0.944 37.271 38.487 -0.454 0.000 1.016 53 N HN 1.593 nan 8.380 nan 0.000 0.552 54 G N -1.040 107.642 108.800 -0.196 0.000 2.184 54 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 54 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 54 G C 0.142 174.875 174.900 -0.277 0.000 0.975 54 G CA 1.283 46.268 45.100 -0.191 0.000 0.642 54 G HN 0.647 nan 8.290 nan 0.000 0.536 55 E N -1.832 118.168 120.200 -0.334 0.000 2.489 55 E HA 0.792 5.142 4.350 0.000 0.000 0.201 55 E C -0.995 175.203 176.600 -0.671 0.000 0.752 55 E CA -1.023 55.133 56.400 -0.406 0.000 0.948 55 E CB 0.979 30.612 29.700 -0.113 0.000 1.871 55 E HN 0.109 nan 8.360 nan 0.000 0.383 56 F N 0.667 120.611 119.950 -0.010 0.000 2.576 56 F HA 0.494 5.021 4.527 0.000 0.000 0.313 56 F C -0.381 175.436 175.800 0.028 0.000 1.078 56 F CA -0.955 57.067 58.000 0.037 0.000 0.921 56 F CB 1.892 40.911 39.000 0.032 0.000 1.232 56 F HN 0.169 nan 8.300 nan 0.000 0.459 57 V N -0.659 119.386 119.914 0.217 0.000 3.102 57 V HA 1.100 5.220 4.120 0.000 0.000 0.312 57 V C -0.624 175.423 176.094 -0.078 0.000 1.135 57 V CA -0.825 61.454 62.300 -0.036 0.000 1.022 57 V CB 1.542 33.071 31.823 -0.490 0.000 1.056 57 V HN 1.063 nan 8.190 nan 0.000 0.436 58 G N 0.110 108.720 108.800 -0.317 0.000 2.704 58 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 58 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 58 G C -1.782 172.856 174.900 -0.436 0.000 1.421 58 G CA -0.681 44.071 45.100 -0.580 0.000 0.870 58 G HN 1.065 nan 8.290 nan 0.000 0.492 59 V N 1.050 120.728 119.914 -0.394 0.000 2.370 59 V HA 0.571 4.691 4.120 0.000 0.000 0.283 59 V C -0.915 174.935 176.094 -0.406 0.000 1.023 59 V CA -0.453 61.769 62.300 -0.129 0.000 0.857 59 V CB 0.654 32.552 31.823 0.124 0.000 0.985 59 V HN 0.511 nan 8.190 nan 0.000 0.443 60 F N 3.429 123.315 119.950 -0.107 0.000 2.480 60 F HA 0.578 5.105 4.527 0.000 0.000 0.329 60 F C 0.472 176.217 175.800 -0.092 0.000 1.091 60 F CA -0.745 57.156 58.000 -0.164 0.000 0.972 60 F CB 1.524 40.382 39.000 -0.237 0.000 1.150 60 F HN 0.311 nan 8.300 nan 0.000 0.467 61 R N 4.486 124.979 120.500 -0.012 0.000 2.216 61 R HA 0.550 4.890 4.340 0.000 0.000 0.332 61 R C -1.374 174.821 176.300 -0.175 0.000 1.056 61 R CA -0.120 55.912 56.100 -0.114 0.000 0.901 61 R CB 0.178 30.279 30.300 -0.331 0.000 1.039 61 R HN 0.755 nan 8.270 nan 0.000 0.456 62 I N 4.161 124.718 120.570 -0.022 0.000 2.410 62 I HA 0.174 4.344 4.170 0.000 0.000 0.286 62 I C -0.657 175.539 176.117 0.133 0.000 1.009 62 I CA -1.034 60.250 61.300 -0.026 0.000 1.111 62 I CB 1.905 39.780 38.000 -0.208 0.000 1.262 62 I HN 0.441 nan 8.210 nan 0.000 0.443 63 D N 5.574 126.031 120.400 0.095 0.000 2.383 63 D HA 0.168 4.808 4.640 0.000 0.000 0.252 63 D C 0.342 176.773 176.300 0.217 0.000 1.166 63 D CA 0.366 54.439 54.000 0.123 0.000 0.879 63 D CB 0.579 41.384 40.800 0.008 0.000 1.164 63 D HN 0.418 nan 8.370 nan 0.000 0.462 64 H N 1.067 120.212 119.070 0.124 0.000 2.408 64 H HA 0.146 4.702 4.556 0.000 0.000 0.352 64 H C 0.834 176.161 175.328 -0.002 0.000 1.607 64 H CA -0.540 55.540 56.048 0.053 0.000 1.445 64 H CB 1.069 30.891 29.762 0.101 0.000 1.664 64 H HN 0.193 nan 8.280 nan 0.000 0.605 65 K N 1.094 121.545 120.400 0.084 0.000 2.591 65 K HA -0.056 4.264 4.320 0.000 0.000 0.197 65 K C 0.379 177.010 176.600 0.051 0.000 1.026 65 K CA 0.201 56.501 56.287 0.022 0.000 1.127 65 K CB -0.026 32.460 32.500 -0.023 0.000 0.871 65 K HN 0.453 nan 8.250 nan 0.000 0.507 66 N N -0.647 118.117 118.700 0.108 0.000 2.200 66 N HA -0.007 4.733 4.740 0.000 0.000 0.224 66 N C -0.152 175.397 175.510 0.067 0.000 1.179 66 N CA -0.029 53.075 53.050 0.090 0.000 0.877 66 N CB 0.545 39.105 38.487 0.122 0.000 1.072 66 N HN -0.137 nan 8.380 nan 0.000 0.519 67 T N -0.766 113.811 114.554 0.039 0.000 7.578 67 T HA -0.281 4.069 4.350 0.000 0.000 0.299 67 T C 0.160 174.848 174.700 -0.020 0.000 2.097 67 T CA 1.103 63.181 62.100 -0.037 0.000 3.248 67 T CB -1.329 67.516 68.868 -0.038 0.000 2.014 67 T HN 0.616 nan 8.240 nan 0.000 1.198 68 R N 2.563 123.089 120.500 0.044 0.000 2.438 68 R HA 0.334 4.674 4.340 0.000 0.000 0.287 68 R C -2.529 173.725 176.300 -0.076 0.000 1.077 68 R CA -1.672 54.400 56.100 -0.047 0.000 1.034 68 R CB 0.756 31.049 30.300 -0.013 0.000 0.993 68 R HN 0.134 nan 8.270 nan 0.000 0.459 69 P HA 0.237 nan 4.420 nan 0.000 0.288 69 P C -1.257 175.863 177.300 -0.300 0.000 1.267 69 P CA -0.106 62.918 63.100 -0.126 0.000 0.815 69 P CB 0.867 32.509 31.700 -0.098 0.000 0.989 70 F N 0.556 120.463 119.950 -0.072 0.000 2.613 70 F HA 0.436 4.963 4.527 0.000 0.000 0.314 70 F C 0.112 175.973 175.800 0.102 0.000 1.075 70 F CA -0.996 56.978 58.000 -0.043 0.000 0.945 70 F CB 1.617 40.521 39.000 -0.160 0.000 1.310 70 F HN 0.010 nan 8.300 nan 0.000 0.467 71 L N 3.066 124.420 121.223 0.219 0.000 2.275 71 L HA 0.464 4.804 4.340 0.000 0.000 0.288 71 L C -0.470 176.468 176.870 0.113 0.000 1.046 71 L CA -0.434 54.506 54.840 0.166 0.000 0.805 71 L CB 0.729 42.815 42.059 0.046 0.000 1.193 71 L HN 0.560 nan 8.230 nan 0.000 0.426 72 H N 2.440 121.562 119.070 0.087 0.000 2.622 72 H HA 0.310 4.866 4.556 0.000 0.000 0.363 72 H C -1.108 174.316 175.328 0.160 0.000 1.151 72 H CA -0.673 55.421 56.048 0.077 0.000 1.184 72 H CB 2.945 32.737 29.762 0.050 0.000 1.643 72 H HN 0.380 nan 8.280 nan 0.000 0.531 73 F N 1.239 121.224 119.950 0.057 0.000 2.384 73 F HA 0.482 5.009 4.527 0.000 0.000 0.338 73 F C 0.211 176.126 175.800 0.191 0.000 1.103 73 F CA -0.045 58.017 58.000 0.103 0.000 1.157 73 F CB 1.126 40.134 39.000 0.013 0.000 1.167 73 F HN 0.562 nan 8.300 nan 0.000 0.529 74 G N 4.866 113.325 108.800 -0.567 0.000 2.660 74 G HA2 0.678 4.638 3.960 0.000 0.000 0.294 74 G HA3 0.678 4.638 3.960 0.000 0.000 0.294 74 G C -1.787 172.949 174.900 -0.273 0.000 1.369 74 G CA -1.122 43.823 45.100 -0.258 0.000 0.912 74 G HN 0.708 nan 8.290 nan 0.000 0.479 75 R N -0.288 120.261 120.500 0.082 0.000 2.744 75 R HA 0.791 5.131 4.340 0.000 0.000 0.279 75 R C -1.155 175.054 176.300 -0.153 0.000 0.977 75 R CA -0.851 55.266 56.100 0.028 0.000 0.906 75 R CB 2.449 32.755 30.300 0.011 0.000 1.197 75 R HN 0.536 nan 8.270 nan 0.000 0.463 76 S N 0.330 115.753 115.700 -0.462 0.000 2.543 76 S HA 0.237 4.707 4.470 0.000 0.000 0.271 76 S C -0.037 174.407 174.600 -0.259 0.000 1.148 76 S CA -0.747 57.035 58.200 -0.698 0.000 0.914 76 S CB 1.537 63.624 63.200 -1.856 0.000 1.096 76 S HN 0.683 nan 8.310 nan 0.000 0.471 77 K N 1.356 121.662 120.400 -0.157 0.000 2.155 77 K HA -0.015 4.305 4.320 0.000 0.000 0.203 77 K C 0.647 177.319 176.600 0.121 0.000 1.052 77 K CA 1.609 57.887 56.287 -0.015 0.000 0.948 77 K CB 0.016 32.499 32.500 -0.027 0.000 0.728 77 K HN 0.718 nan 8.250 nan 0.000 0.448 78 D N -2.049 118.352 120.400 0.001 0.000 2.474 78 D HA 0.084 4.724 4.640 0.000 0.000 0.213 78 D C 1.065 177.220 176.300 -0.240 0.000 1.120 78 D CA 0.581 54.592 54.000 0.018 0.000 0.836 78 D CB 0.538 41.316 40.800 -0.036 0.000 1.019 78 D HN 0.170 nan 8.370 nan 0.000 0.507 79 G N 0.652 109.178 108.800 -0.457 0.000 2.179 79 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 79 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 79 G C 0.822 175.675 174.900 -0.077 0.000 0.977 79 G CA 0.592 45.383 45.100 -0.514 0.000 0.641 79 G HN 0.437 nan 8.290 nan 0.000 0.533 80 I N -0.256 120.187 120.570 -0.212 0.000 3.673 80 I HA 0.210 4.380 4.170 0.000 0.000 0.281 80 I C 0.530 176.650 176.117 0.006 0.000 1.182 80 I CA -0.099 61.205 61.300 0.007 0.000 1.391 80 I CB 0.166 38.140 38.000 -0.044 0.000 1.383 80 I HN 0.005 nan 8.210 nan 0.000 0.456 81 N N 1.185 119.772 118.700 -0.189 0.000 2.439 81 N HA 0.164 4.904 4.740 0.000 0.000 0.249 81 N C -1.627 173.690 175.510 -0.321 0.000 1.003 81 N CA -0.101 52.869 53.050 -0.133 0.000 0.942 81 N CB 0.792 39.231 38.487 -0.081 0.000 1.115 81 N HN 0.056 nan 8.380 nan 0.000 0.505 82 W N 0.778 122.050 121.300 -0.047 0.000 2.520 82 W HA 0.318 4.978 4.660 0.000 0.000 0.323 82 W C 0.531 176.968 176.519 -0.138 0.000 1.062 82 W CA -0.648 56.633 57.345 -0.105 0.000 1.215 82 W CB 1.299 30.638 29.460 -0.202 0.000 1.340 82 W HN 0.200 nan 8.180 nan 0.000 0.516 83 E N 3.654 123.905 120.200 0.085 0.000 2.092 83 E HA 0.356 4.706 4.350 0.000 0.000 0.271 83 E C -0.601 176.001 176.600 0.004 0.000 0.919 83 E CA -0.435 55.980 56.400 0.024 0.000 0.760 83 E CB 0.978 30.684 29.700 0.009 0.000 1.106 83 E HN 0.285 nan 8.360 nan 0.000 0.408 84 I N 3.020 123.543 120.570 -0.078 0.000 2.377 84 I HA 0.150 4.320 4.170 0.000 0.000 0.293 84 I C 0.589 176.687 176.117 -0.033 0.000 0.987 84 I CA -0.898 60.313 61.300 -0.148 0.000 1.185 84 I CB 1.312 39.096 38.000 -0.359 0.000 1.341 84 I HN 0.275 nan 8.210 nan 0.000 0.455 85 E N 6.822 127.058 120.200 0.060 0.000 2.465 85 E HA 0.011 4.361 4.350 0.000 0.000 0.260 85 E C -1.721 174.965 176.600 0.144 0.000 0.980 85 E CA -1.197 55.268 56.400 0.108 0.000 0.927 85 E CB 0.565 30.354 29.700 0.149 0.000 0.934 85 E HN 0.366 nan 8.360 nan 0.000 0.459 86 P HA -0.062 nan 4.420 nan 0.000 0.223 86 P C -0.006 177.357 177.300 0.106 0.000 1.151 86 P CA 1.211 64.337 63.100 0.043 0.000 0.787 86 P CB 0.481 32.170 31.700 -0.018 0.000 0.788 87 E N 0.163 120.386 120.200 0.038 0.000 2.235 87 E HA 0.151 4.501 4.350 0.000 0.000 0.265 87 E C 0.366 176.721 176.600 -0.408 0.000 0.940 87 E CA -0.723 55.609 56.400 -0.113 0.000 0.819 87 E CB 1.038 30.676 29.700 -0.103 0.000 1.206 87 E HN 0.227 nan 8.360 nan 0.000 0.409 88 E N 1.543 121.405 120.200 -0.564 0.000 2.374 88 E HA 0.136 4.486 4.350 0.000 0.000 0.260 88 E C 0.026 176.388 176.600 -0.395 0.000 1.101 88 E CA -0.379 55.620 56.400 -0.668 0.000 0.907 88 E CB 0.759 30.277 29.700 -0.303 0.000 1.014 88 E HN 0.386 nan 8.360 nan 0.000 0.427 89 I N 1.837 122.147 120.570 -0.433 0.000 2.710 89 I HA -0.121 4.049 4.170 0.000 0.000 0.286 89 I C 0.754 176.540 176.117 -0.551 0.000 1.181 89 I CA 0.374 61.275 61.300 -0.666 0.000 1.430 89 I CB 0.317 37.671 38.000 -1.076 0.000 1.367 89 I HN 0.264 nan 8.210 nan 0.000 0.577 90 Q N 5.560 125.055 119.800 -0.508 0.000 2.278 90 Q HA 0.288 4.628 4.340 0.000 0.000 0.257 90 Q C -1.353 174.448 176.000 -0.331 0.000 0.928 90 Q CA -0.284 55.354 55.803 -0.276 0.000 0.932 90 Q CB 1.507 30.168 28.738 -0.128 0.000 1.221 90 Q HN 0.425 nan 8.270 nan 0.000 0.434 91 W N 2.233 123.509 121.300 -0.040 0.000 2.520 91 W HA 0.557 5.217 4.660 0.000 0.000 0.323 91 W C 0.052 176.620 176.519 0.082 0.000 1.062 91 W CA -0.751 56.605 57.345 0.017 0.000 1.215 91 W CB 1.341 30.764 29.460 -0.061 0.000 1.340 91 W HN 0.311 nan 8.180 nan 0.000 0.516 92 V N -0.249 119.878 119.914 0.356 0.000 2.919 92 V HA 0.648 4.768 4.120 0.000 0.000 0.316 92 V C -0.241 176.061 176.094 0.348 0.000 1.077 92 V CA -1.039 61.433 62.300 0.287 0.000 0.977 92 V CB 1.477 33.396 31.823 0.160 0.000 1.039 92 V HN 0.607 nan 8.190 nan 0.000 0.441 93 D N 1.538 122.117 120.400 0.299 0.000 2.433 93 D HA 0.221 4.861 4.640 0.000 0.000 0.255 93 D C 1.323 177.710 176.300 0.146 0.000 1.226 93 D CA 0.179 54.334 54.000 0.258 0.000 1.015 93 D CB 1.069 41.902 40.800 0.056 0.000 1.091 93 D HN 0.851 nan 8.370 nan 0.000 0.527 94 V N -2.126 117.851 119.914 0.104 0.000 2.867 94 V HA -0.152 3.968 4.120 0.000 0.000 0.260 94 V C 1.089 177.207 176.094 0.039 0.000 1.099 94 V CA 1.344 63.684 62.300 0.067 0.000 1.122 94 V CB -0.881 30.971 31.823 0.049 0.000 0.708 94 V HN 0.462 nan 8.190 nan 0.000 0.490 95 N N 0.892 119.609 118.700 0.027 0.000 2.336 95 N HA 0.187 4.927 4.740 0.000 0.000 0.189 95 N C 1.599 177.124 175.510 0.024 0.000 1.113 95 N CA 1.031 54.090 53.050 0.014 0.000 0.858 95 N CB 0.949 39.432 38.487 -0.005 0.000 0.970 95 N HN 0.798 nan 8.380 nan 0.000 0.471 96 G N 0.850 109.677 108.800 0.046 0.000 2.176 96 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 96 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 96 G C -0.132 174.802 174.900 0.056 0.000 0.979 96 G CA -0.154 44.976 45.100 0.050 0.000 0.641 96 G HN 0.221 nan 8.290 nan 0.000 0.530 97 E N 1.011 121.244 120.200 0.054 0.000 2.343 97 E HA 0.402 4.752 4.350 0.000 0.000 0.269 97 E C -2.354 174.311 176.600 0.108 0.000 1.047 97 E CA -2.165 54.267 56.400 0.054 0.000 0.874 97 E CB 0.538 30.247 29.700 0.015 0.000 1.033 97 E HN 0.144 nan 8.360 nan 0.000 0.409 98 P HA -0.014 nan 4.420 nan 0.000 0.265 98 P C -0.426 177.031 177.300 0.262 0.000 1.193 98 P CA 0.314 63.513 63.100 0.164 0.000 0.765 98 P CB 0.130 31.899 31.700 0.115 0.000 0.823 99 F N 2.822 122.834 119.950 0.104 0.000 2.577 99 F HA 0.302 4.829 4.527 0.000 0.000 0.359 99 F C -0.423 175.434 175.800 0.095 0.000 1.535 99 F CA -0.984 57.066 58.000 0.082 0.000 1.093 99 F CB 0.035 39.084 39.000 0.081 0.000 1.613 99 F HN 0.130 nan 8.300 nan 0.000 0.558 100 Q N 3.329 123.240 119.800 0.184 0.000 2.296 100 Q HA 0.421 4.761 4.340 0.000 0.000 0.262 100 Q C -2.392 173.563 176.000 -0.076 0.000 0.981 100 Q CA -1.552 54.297 55.803 0.078 0.000 0.905 100 Q CB 0.959 29.762 28.738 0.108 0.000 1.186 100 Q HN 0.228 nan 8.270 nan 0.000 0.399 101 P HA 0.033 nan 4.420 nan 0.000 0.271 101 P C -0.024 177.161 177.300 -0.193 0.000 1.216 101 P CA -0.071 62.870 63.100 -0.265 0.000 0.776 101 P CB 1.141 32.633 31.700 -0.346 0.000 0.881 102 S N 2.559 118.116 115.700 -0.238 0.000 2.368 102 S HA -0.090 4.380 4.470 0.000 0.000 0.225 102 S C 0.402 174.896 174.600 -0.177 0.000 1.030 102 S CA 1.139 59.223 58.200 -0.193 0.000 0.999 102 S CB -0.502 62.548 63.200 -0.251 0.000 0.844 102 S HN 0.531 nan 8.310 nan 0.000 0.459 103 Y N -1.780 118.405 120.300 -0.192 0.000 2.625 103 Y HA 0.803 5.353 4.550 0.000 0.000 0.338 103 Y C -0.846 174.945 175.900 -0.181 0.000 1.123 103 Y CA -1.595 56.344 58.100 -0.268 0.000 1.046 103 Y CB 0.972 39.323 38.460 -0.182 0.000 1.299 103 Y HN 0.124 nan 8.280 nan 0.000 0.464 104 A N 1.909 124.809 122.820 0.134 0.000 2.517 104 A HA 0.798 5.118 4.320 0.000 0.000 0.297 104 A C -2.021 175.666 177.584 0.171 0.000 1.050 104 A CA -0.626 51.454 52.037 0.072 0.000 0.694 104 A CB 0.964 19.796 19.000 -0.279 0.000 1.277 104 A HN 1.425 nan 8.150 nan 0.000 0.400 105 Y N -1.099 119.268 120.300 0.111 0.000 2.840 105 Y HA 0.747 5.297 4.550 0.000 0.000 0.324 105 Y C 0.032 175.973 175.900 0.069 0.000 1.378 105 Y CA -0.490 57.615 58.100 0.008 0.000 1.077 105 Y CB 0.605 39.018 38.460 -0.078 0.000 1.361 105 Y HN 0.731 nan 8.280 nan 0.000 0.459 106 D N 0.295 120.813 120.400 0.197 0.000 2.739 106 D HA -0.102 4.538 4.640 0.000 0.000 0.240 106 D C -2.739 173.656 176.300 0.160 0.000 1.114 106 D CA 0.402 54.509 54.000 0.177 0.000 0.695 106 D CB -0.655 40.248 40.800 0.172 0.000 1.078 106 D HN 0.508 nan 8.370 nan 0.000 0.434 107 P HA 0.275 nan 4.420 nan 0.000 0.274 107 P C -0.358 177.034 177.300 0.153 0.000 1.231 107 P CA -0.072 63.129 63.100 0.167 0.000 0.790 107 P CB 0.743 32.507 31.700 0.107 0.000 0.951 108 R N 1.094 121.709 120.500 0.191 0.000 2.673 108 R HA 0.609 4.949 4.340 0.000 0.000 0.281 108 R C -1.161 175.287 176.300 0.246 0.000 0.991 108 R CA -1.003 55.214 56.100 0.194 0.000 0.896 108 R CB 2.045 32.457 30.300 0.186 0.000 1.201 108 R HN 0.254 nan 8.270 nan 0.000 0.457 109 V N 1.893 121.972 119.914 0.275 0.000 2.588 109 V HA 0.591 4.711 4.120 0.000 0.000 0.304 109 V C -0.636 175.671 176.094 0.354 0.000 1.042 109 V CA -0.886 61.619 62.300 0.341 0.000 0.877 109 V CB 2.211 34.250 31.823 0.360 0.000 0.996 109 V HN 0.500 nan 8.190 nan 0.000 0.425 110 V N 4.615 124.698 119.914 0.281 0.000 2.777 110 V HA 0.505 4.625 4.120 0.000 0.000 0.306 110 V C -0.565 175.590 176.094 0.102 0.000 1.112 110 V CA -0.738 61.572 62.300 0.017 0.000 0.917 110 V CB 2.029 33.682 31.823 -0.282 0.000 1.018 110 V HN 0.925 nan 8.190 nan 0.000 0.426 111 K N 6.286 126.685 120.400 -0.002 0.000 2.312 111 K HA 0.580 4.901 4.320 0.000 0.000 0.287 111 K C -0.999 175.578 176.600 -0.038 0.000 1.062 111 K CA -0.331 55.865 56.287 -0.151 0.000 0.934 111 K CB 0.641 32.921 32.500 -0.365 0.000 1.027 111 K HN 0.680 nan 8.250 nan 0.000 0.478 112 I N 4.979 125.602 120.570 0.089 0.000 2.410 112 I HA 0.114 4.284 4.170 0.000 0.000 0.286 112 I C 0.376 176.581 176.117 0.146 0.000 1.009 112 I CA -0.467 60.940 61.300 0.178 0.000 1.111 112 I CB 1.520 39.716 38.000 0.327 0.000 1.262 112 I HN 0.930 nan 8.210 nan 0.000 0.443 113 E N 3.195 123.449 120.200 0.090 0.000 3.287 113 E HA -0.300 4.050 4.350 0.000 0.000 0.405 113 E C -0.060 176.536 176.600 -0.006 0.000 1.541 113 E CA 1.828 58.264 56.400 0.060 0.000 1.405 113 E CB -0.500 29.258 29.700 0.096 0.000 1.576 113 E HN 0.716 nan 8.360 nan 0.000 0.474 114 D N 0.457 120.855 120.400 -0.003 0.000 2.349 114 D HA 0.137 4.777 4.640 0.000 0.000 0.214 114 D C -0.291 175.934 176.300 -0.124 0.000 1.063 114 D CA 0.605 54.576 54.000 -0.047 0.000 0.847 114 D CB 0.552 41.350 40.800 -0.004 0.000 0.933 114 D HN 0.032 nan 8.370 nan 0.000 0.513 115 T N 0.189 114.638 114.554 -0.174 0.000 2.848 115 T HA 0.303 4.653 4.350 0.000 0.000 0.285 115 T C -0.716 173.747 174.700 -0.395 0.000 0.995 115 T CA -0.536 61.391 62.100 -0.289 0.000 0.970 115 T CB 1.319 69.976 68.868 -0.352 0.000 0.976 115 T HN -0.158 nan 8.240 nan 0.000 0.441 116 Y N 2.234 122.350 120.300 -0.307 0.000 2.404 116 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 116 Y C -0.083 175.640 175.900 -0.295 0.000 0.995 116 Y CA -0.633 57.357 58.100 -0.185 0.000 1.201 116 Y CB 0.234 38.570 38.460 -0.207 0.000 1.151 116 Y HN 0.561 nan 8.280 nan 0.000 0.517 117 Y N 3.620 124.019 120.300 0.166 0.000 2.334 117 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 117 Y C -0.197 175.838 175.900 0.226 0.000 1.130 117 Y CA -0.807 57.384 58.100 0.152 0.000 1.163 117 Y CB 0.951 39.458 38.460 0.078 0.000 1.207 117 Y HN 0.372 nan 8.280 nan 0.000 0.471 118 I N 2.811 123.624 120.570 0.405 0.000 2.447 118 I HA 0.374 4.544 4.170 0.000 0.000 0.287 118 I C -0.441 175.881 176.117 0.341 0.000 1.023 118 I CA -0.557 60.997 61.300 0.423 0.000 1.083 118 I CB 1.863 40.222 38.000 0.598 0.000 1.245 118 I HN 0.589 nan 8.210 nan 0.000 0.434 119 T N 2.785 117.483 114.554 0.240 0.000 2.945 119 T HA 0.890 5.240 4.350 0.000 0.000 0.286 119 T C -0.549 174.231 174.700 0.133 0.000 1.025 119 T CA -0.681 61.433 62.100 0.023 0.000 1.039 119 T CB 1.792 70.641 68.868 -0.032 0.000 1.068 119 T HN 0.452 nan 8.240 nan 0.000 0.497 120 F N -1.989 117.904 119.950 -0.096 0.000 2.773 120 F HA 0.663 5.190 4.527 0.000 0.000 0.314 120 F C -1.006 174.660 175.800 -0.224 0.000 1.160 120 F CA -1.892 56.027 58.000 -0.135 0.000 0.920 120 F CB 0.503 39.416 39.000 -0.145 0.000 1.323 120 F HN 0.852 nan 8.300 nan 0.000 0.457 121 C N 1.609 120.813 119.300 -0.160 0.000 2.330 121 C HA 0.846 5.306 4.460 0.000 0.000 0.344 121 C C -0.025 174.816 174.990 -0.248 0.000 1.273 121 C CA 0.464 59.257 59.018 -0.374 0.000 1.879 121 C CB 0.117 27.413 27.740 -0.739 0.000 2.376 121 C HN 1.035 nan 8.230 nan 0.000 0.534 122 T N 2.611 117.038 114.554 -0.212 0.000 2.812 122 T HA 0.384 4.734 4.350 0.000 0.000 0.294 122 T C -1.481 172.956 174.700 -0.439 0.000 1.159 122 T CA -0.338 61.576 62.100 -0.309 0.000 1.008 122 T CB 1.600 70.350 68.868 -0.195 0.000 1.289 122 T HN 0.811 nan 8.240 nan 0.000 0.514 123 D N 0.816 120.695 120.400 -0.867 0.000 2.256 123 D HA 0.441 5.081 4.640 0.000 0.000 0.250 123 D C -0.957 175.152 176.300 -0.317 0.000 1.093 123 D CA -0.149 53.527 54.000 -0.541 0.000 0.882 123 D CB 0.866 41.271 40.800 -0.658 0.000 1.185 123 D HN 0.361 nan 8.370 nan 0.000 0.437 124 D N 2.301 122.584 120.400 -0.194 0.000 2.586 124 D HA 0.133 4.773 4.640 0.000 0.000 0.254 124 D C -1.000 175.295 176.300 -0.009 0.000 1.248 124 D CA -0.512 53.422 54.000 -0.110 0.000 0.843 124 D CB -0.577 40.178 40.800 -0.075 0.000 1.332 124 D HN 0.632 nan 8.370 nan 0.000 0.523 125 H N 0.325 119.346 119.070 -0.081 0.000 2.692 125 H HA 0.006 4.562 4.556 0.000 0.000 0.316 125 H C 0.640 175.925 175.328 -0.071 0.000 1.176 125 H CA 1.613 57.634 56.048 -0.044 0.000 1.142 125 H CB -1.095 28.638 29.762 -0.048 0.000 1.475 125 H HN 0.725 nan 8.280 nan 0.000 0.423 126 G N -2.083 106.734 108.800 0.028 0.000 2.362 126 G HA2 0.113 4.073 3.960 0.000 0.000 0.656 126 G HA3 0.113 4.073 3.960 0.000 0.000 0.656 126 G C -3.096 171.820 174.900 0.026 0.000 1.376 126 G CA -0.859 44.304 45.100 0.105 0.000 0.971 126 G HN 0.194 nan 8.290 nan 0.000 0.636 127 P HA 0.452 nan 4.420 nan 0.000 0.271 127 P C 0.026 177.316 177.300 -0.017 0.000 1.216 127 P CA 0.453 63.637 63.100 0.141 0.000 0.771 127 P CB 1.692 33.536 31.700 0.240 0.000 0.864 128 T N 1.841 116.342 114.554 -0.088 0.000 2.671 128 T HA 0.514 4.864 4.350 0.000 0.000 0.300 128 T C -1.054 173.540 174.700 -0.177 0.000 1.238 128 T CA -0.726 61.301 62.100 -0.122 0.000 1.020 128 T CB 0.696 69.484 68.868 -0.134 0.000 1.503 128 T HN 0.139 nan 8.240 nan 0.000 0.497 129 I N 2.362 122.837 120.570 -0.158 0.000 2.297 129 I HA 0.469 4.639 4.170 0.000 0.000 0.291 129 I C 1.121 176.970 176.117 -0.446 0.000 1.033 129 I CA -0.574 60.571 61.300 -0.259 0.000 1.253 129 I CB 1.016 38.955 38.000 -0.102 0.000 1.396 129 I HN 0.685 nan 8.210 nan 0.000 0.476 130 G N 5.532 113.825 108.800 -0.845 0.000 2.448 130 G HA2 0.570 4.530 3.960 0.000 0.000 0.285 130 G HA3 0.570 4.530 3.960 0.000 0.000 0.285 130 G C -0.698 173.465 174.900 -1.229 0.000 1.176 130 G CA -0.264 44.084 45.100 -1.253 0.000 0.852 130 G HN 0.367 nan 8.290 nan 0.000 0.530 131 V N 0.701 120.187 119.914 -0.713 0.000 2.577 131 V HA 0.848 4.968 4.120 0.000 0.000 0.303 131 V C 0.551 176.586 176.094 -0.099 0.000 1.042 131 V CA -0.142 61.979 62.300 -0.297 0.000 0.872 131 V CB 1.341 33.094 31.823 -0.117 0.000 0.998 131 V HN 1.159 nan 8.190 nan 0.000 0.423 135 K N 0.835 121.008 120.400 -0.377 0.000 2.354 135 K HA 0.153 4.473 4.320 0.000 0.000 0.194 135 K C 0.364 176.886 176.600 -0.131 0.000 1.045 135 K CA 0.805 56.994 56.287 -0.164 0.000 1.026 135 K CB 0.388 32.830 32.500 -0.097 0.000 0.866 135 K HN 0.693 nan 8.250 nan 0.000 0.530 136 D N -1.620 118.554 120.400 -0.376 0.000 2.516 136 D HA -0.016 4.624 4.640 0.000 0.000 0.241 136 D C 0.124 176.198 176.300 -0.376 0.000 1.246 136 D CA -0.438 53.443 54.000 -0.198 0.000 0.808 136 D CB -0.303 40.437 40.800 -0.099 0.000 1.147 136 D HN -0.007 nan 8.370 nan 0.000 0.527 137 F N 0.700 120.197 119.950 -0.755 0.000 3.084 137 F HA -0.274 4.253 4.527 0.000 0.000 0.286 137 F C 1.372 176.629 175.800 -0.904 0.000 0.855 137 F CA 0.980 58.355 58.000 -1.041 0.000 1.091 137 F CB -1.850 36.644 39.000 -0.844 0.000 1.177 137 F HN 0.120 nan 8.300 nan 0.000 0.542 138 K N -1.658 118.376 120.400 -0.609 0.000 2.362 138 K HA 0.206 4.526 4.320 0.000 0.000 0.203 138 K C 0.687 177.124 176.600 -0.273 0.000 1.198 138 K CA 0.875 56.979 56.287 -0.305 0.000 0.908 138 K CB 0.544 32.939 32.500 -0.176 0.000 1.236 138 K HN 0.041 nan 8.250 nan 0.000 0.487 139 T N 1.678 115.975 114.554 -0.429 0.000 2.771 139 T HA 0.442 4.792 4.350 0.000 0.000 0.281 139 T C -1.073 173.319 174.700 -0.512 0.000 0.982 139 T CA -0.400 61.528 62.100 -0.287 0.000 0.978 139 T CB 0.480 69.241 68.868 -0.179 0.000 0.930 139 T HN -0.111 nan 8.240 nan 0.000 0.447 140 F N 2.577 122.341 119.950 -0.308 0.000 2.402 140 F HA 0.507 5.034 4.527 0.000 0.000 0.355 140 F C -0.003 175.796 175.800 -0.001 0.000 1.123 140 F CA -0.975 56.802 58.000 -0.372 0.000 1.021 140 F CB 1.276 39.639 39.000 -1.063 0.000 1.160 140 F HN 0.178 nan 8.300 nan 0.000 0.451 141 V N 4.439 124.531 119.914 0.296 0.000 2.398 141 V HA 0.466 4.586 4.120 0.000 0.000 0.286 141 V C -0.049 176.332 176.094 0.479 0.000 1.026 141 V CA -0.913 61.589 62.300 0.336 0.000 0.868 141 V CB 1.617 33.530 31.823 0.150 0.000 0.982 141 V HN 0.654 nan 8.190 nan 0.000 0.443 142 R N 4.410 125.184 120.500 0.456 0.000 2.346 142 R HA 0.667 5.007 4.340 0.000 0.000 0.311 142 R C -0.869 175.598 176.300 0.278 0.000 0.983 142 R CA -0.548 55.692 56.100 0.233 0.000 0.880 142 R CB 0.926 31.185 30.300 -0.069 0.000 1.100 142 R HN 0.683 nan 8.270 nan 0.000 0.453 143 L N 4.788 126.112 121.223 0.169 0.000 2.448 143 L HA 0.528 4.868 4.340 0.000 0.000 0.258 143 L C -1.895 175.103 176.870 0.213 0.000 1.104 143 L CA -2.512 52.434 54.840 0.176 0.000 0.800 143 L CB 0.829 42.948 42.059 0.100 0.000 1.241 143 L HN 0.514 nan 8.230 nan 0.000 0.472 144 P HA 0.022 nan 4.420 nan 0.000 0.267 144 P C -1.104 176.203 177.300 0.011 0.000 1.200 144 P CA -0.262 62.916 63.100 0.130 0.000 0.772 144 P CB 0.167 31.875 31.700 0.013 0.000 0.855 145 N N 1.091 119.771 118.700 -0.035 0.000 2.345 145 N HA -0.017 4.723 4.740 0.000 0.000 0.243 145 N C 1.388 176.802 175.510 -0.161 0.000 1.246 145 N CA 0.243 53.201 53.050 -0.154 0.000 0.863 145 N CB 0.123 38.520 38.487 -0.151 0.000 1.096 145 N HN 0.408 nan 8.380 nan 0.000 0.446 146 A N 1.714 124.360 122.820 -0.290 0.000 2.014 146 A HA -0.041 4.279 4.320 0.000 0.000 0.218 146 A C -0.185 176.943 177.584 -0.760 0.000 1.163 146 A CA 1.280 52.965 52.037 -0.587 0.000 0.652 146 A CB -0.165 18.154 19.000 -1.134 0.000 0.808 146 A HN 0.657 nan 8.150 nan 0.000 0.449 147 Y N -2.284 117.905 120.300 -0.184 0.000 2.581 147 Y HA 0.450 5.000 4.550 0.000 0.000 0.345 147 Y C 0.176 175.990 175.900 -0.143 0.000 1.036 147 Y CA -1.340 56.667 58.100 -0.154 0.000 1.042 147 Y CB 1.449 39.785 38.460 -0.208 0.000 1.289 147 Y HN 0.121 nan 8.280 nan 0.000 0.471 148 V N 0.409 120.350 119.914 0.046 0.000 3.096 148 V HA 0.366 4.486 4.120 0.000 0.000 0.306 148 V C -2.337 173.675 176.094 -0.136 0.000 1.088 148 V CA -1.699 60.565 62.300 -0.059 0.000 1.129 148 V CB 0.014 31.799 31.823 -0.064 0.000 1.014 148 V HN 0.574 nan 8.190 nan 0.000 0.486 149 P HA 0.203 nan 4.420 nan 0.000 0.270 149 P C -1.063 175.969 177.300 -0.446 0.000 1.227 149 P CA 0.136 62.912 63.100 -0.540 0.000 0.788 149 P CB 0.166 31.201 31.700 -1.109 0.000 0.926 150 F N 0.814 120.745 119.950 -0.031 0.000 2.426 150 F HA 0.477 5.004 4.527 0.000 0.000 0.348 150 F C 0.819 176.580 175.800 -0.065 0.000 1.124 150 F CA -0.206 57.781 58.000 -0.021 0.000 1.008 150 F CB 1.198 40.204 39.000 0.010 0.000 1.139 150 F HN 0.183 nan 8.300 nan 0.000 0.452 151 N N 3.043 121.760 118.700 0.029 0.000 2.405 151 N HA 0.604 5.344 4.740 0.000 0.000 0.274 151 N C -1.273 174.213 175.510 -0.040 0.000 1.170 151 N CA -0.736 52.267 53.050 -0.079 0.000 0.848 151 N CB 2.863 41.177 38.487 -0.288 0.000 1.629 151 N HN 0.809 nan 8.380 nan 0.000 0.481 152 R N -0.040 120.445 120.500 -0.025 0.000 2.829 152 R HA 0.478 4.818 4.340 0.000 0.000 0.267 152 R C -0.713 175.623 176.300 0.060 0.000 1.051 152 R CA -0.671 55.445 56.100 0.027 0.000 0.927 152 R CB 0.368 30.737 30.300 0.115 0.000 1.292 152 R HN 0.563 nan 8.270 nan 0.000 0.445 153 N N -1.155 117.627 118.700 0.137 0.000 2.727 153 N HA -0.175 4.565 4.740 0.000 0.000 0.249 153 N C -0.459 175.096 175.510 0.076 0.000 1.048 153 N CA 0.610 53.768 53.050 0.180 0.000 0.714 153 N CB -0.922 37.720 38.487 0.258 0.000 0.959 153 N HN 0.763 nan 8.380 nan 0.000 0.544 154 G N 0.227 109.039 108.800 0.021 0.000 2.364 154 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 154 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 154 G C -0.339 174.570 174.900 0.014 0.000 1.233 154 G CA -0.118 44.972 45.100 -0.017 0.000 0.885 154 G HN 0.208 nan 8.290 nan 0.000 0.490 155 V N 4.455 124.380 119.914 0.018 0.000 2.851 155 V HA 0.528 4.648 4.120 0.000 0.000 0.307 155 V C -0.458 175.657 176.094 0.034 0.000 1.129 155 V CA -0.913 61.413 62.300 0.043 0.000 0.932 155 V CB 1.831 33.693 31.823 0.065 0.000 1.024 155 V HN 0.664 nan 8.190 nan 0.000 0.426 156 L N 5.705 126.967 121.223 0.064 0.000 2.395 156 L HA 0.491 4.831 4.340 0.000 0.000 0.269 156 L C -0.415 176.495 176.870 0.067 0.000 1.133 156 L CA -0.151 54.752 54.840 0.106 0.000 0.812 156 L CB 0.888 43.003 42.059 0.094 0.000 1.125 156 L HN 0.533 nan 8.230 nan 0.000 0.452 157 F N 3.145 123.068 119.950 -0.044 0.000 2.459 157 F HA 0.166 4.693 4.527 0.000 0.000 0.346 157 F C -1.074 174.693 175.800 -0.055 0.000 1.128 157 F CA -1.436 56.479 58.000 -0.141 0.000 1.268 157 F CB 0.205 38.978 39.000 -0.378 0.000 1.161 157 F HN 0.396 nan 8.300 nan 0.000 0.583 158 P HA -0.062 nan 4.420 nan 0.000 0.239 158 P C -0.662 176.744 177.300 0.177 0.000 1.184 158 P CA 0.814 63.949 63.100 0.057 0.000 0.760 158 P CB 0.042 31.790 31.700 0.079 0.000 0.884 159 R N -2.334 118.307 120.500 0.234 0.000 2.733 159 R HA 0.472 4.812 4.340 0.000 0.000 0.272 159 R C -0.909 175.449 176.300 0.097 0.000 1.029 159 R CA -1.147 55.058 56.100 0.175 0.000 0.888 159 R CB 0.867 31.287 30.300 0.200 0.000 1.251 159 R HN -0.337 nan 8.270 nan 0.000 0.464 160 K N 0.945 121.328 120.400 -0.029 0.000 2.414 160 K HA 0.219 4.539 4.320 0.000 0.000 0.272 160 K C -0.348 176.206 176.600 -0.076 0.000 0.993 160 K CA 0.173 56.362 56.287 -0.164 0.000 0.964 160 K CB 0.422 32.740 32.500 -0.304 0.000 0.925 160 K HN 0.362 nan 8.250 nan 0.000 0.487 161 I N 2.943 123.439 120.570 -0.123 0.000 2.418 161 I HA 0.080 4.250 4.170 0.000 0.000 0.287 161 I C -0.250 175.805 176.117 -0.103 0.000 1.008 161 I CA -0.652 60.597 61.300 -0.085 0.000 1.104 161 I CB 1.410 39.317 38.000 -0.156 0.000 1.264 161 I HN 0.641 nan 8.210 nan 0.000 0.438 162 N N 5.049 123.706 118.700 -0.071 0.000 2.727 162 N HA -0.201 4.539 4.740 0.000 0.000 0.249 162 N C 0.930 176.378 175.510 -0.102 0.000 1.048 162 N CA 1.279 54.285 53.050 -0.073 0.000 0.714 162 N CB -0.946 37.504 38.487 -0.063 0.000 0.959 162 N HN 1.197 nan 8.380 nan 0.000 0.544 163 G N -1.661 107.062 108.800 -0.129 0.000 2.162 163 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 163 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 163 G C -0.063 174.690 174.900 -0.246 0.000 0.976 163 G CA 0.900 45.897 45.100 -0.171 0.000 0.655 163 G HN 0.418 nan 8.290 nan 0.000 0.533 164 K N -0.288 119.964 120.400 -0.246 0.000 2.316 164 K HA 0.517 4.837 4.320 0.000 0.000 0.251 164 K C -0.327 176.095 176.600 -0.297 0.000 0.934 164 K CA -0.905 55.229 56.287 -0.255 0.000 0.802 164 K CB 1.363 33.776 32.500 -0.144 0.000 1.171 164 K HN 0.146 nan 8.250 nan 0.000 0.426 165 Y N 0.372 120.600 120.300 -0.120 0.000 2.397 165 Y HA 0.171 4.721 4.550 0.000 0.000 0.335 165 Y C 0.937 176.891 175.900 0.089 0.000 1.213 165 Y CA -0.229 57.844 58.100 -0.045 0.000 1.391 165 Y CB 0.547 38.955 38.460 -0.085 0.000 1.293 165 Y HN 0.126 nan 8.280 nan 0.000 0.557 169 N N 0.163 118.872 118.700 0.015 0.000 2.972 169 N HA 0.711 5.451 4.740 0.000 0.000 0.262 169 N C -1.318 174.171 175.510 -0.035 0.000 1.478 169 N CA -1.111 51.886 53.050 -0.088 0.000 0.841 169 N CB 1.761 40.039 38.487 -0.347 0.000 1.512 169 N HN 0.390 nan 8.380 nan 0.000 0.548 170 R N 0.157 120.609 120.500 -0.079 0.000 2.797 170 R HA 0.419 4.759 4.340 0.000 0.000 0.274 170 R C -3.024 173.265 176.300 -0.019 0.000 1.652 170 R CA -1.632 54.479 56.100 0.018 0.000 1.175 170 R CB 0.936 31.280 30.300 0.074 0.000 1.283 170 R HN 0.620 nan 8.270 nan 0.000 0.513 171 P HA 0.043 nan 4.420 nan 0.000 0.262 171 P C -0.556 176.832 177.300 0.147 0.000 1.182 171 P CA 0.702 63.758 63.100 -0.073 0.000 0.761 171 P CB 0.845 32.417 31.700 -0.214 0.000 0.795 172 S N 1.369 117.176 115.700 0.178 0.000 2.911 172 S HA 0.470 4.940 4.470 0.000 0.000 0.319 172 S C -0.731 173.983 174.600 0.191 0.000 1.154 172 S CA -0.613 57.694 58.200 0.178 0.000 0.857 172 S CB 0.906 64.157 63.200 0.084 0.000 1.279 172 S HN 0.315 nan 8.310 nan 0.000 0.593 173 D N 0.517 120.884 120.400 -0.054 0.000 2.478 173 D HA 0.407 5.047 4.640 0.000 0.000 0.263 173 D C 0.722 176.766 176.300 -0.428 0.000 1.153 173 D CA -0.415 53.439 54.000 -0.242 0.000 1.038 173 D CB 0.514 41.134 40.800 -0.300 0.000 1.120 173 D HN 0.395 nan 8.370 nan 0.000 0.564 174 N N -1.065 117.197 118.700 -0.730 0.000 2.409 174 N HA 0.049 4.789 4.740 0.000 0.000 0.179 174 N C 0.665 176.059 175.510 -0.193 0.000 1.032 174 N CA 0.659 53.418 53.050 -0.485 0.000 0.898 174 N CB 0.183 38.368 38.487 -0.503 0.000 0.971 174 N HN 0.370 nan 8.380 nan 0.000 0.441 175 G N -1.595 107.066 108.800 -0.230 0.000 3.019 175 G HA2 0.140 4.100 3.960 0.000 0.000 0.152 175 G HA3 0.140 4.100 3.960 0.000 0.000 0.152 175 G C -0.790 173.936 174.900 -0.291 0.000 1.320 175 G CA -0.437 44.501 45.100 -0.271 0.000 1.013 175 G HN 0.344 nan 8.290 nan 0.000 0.593 176 H N 1.500 120.527 119.070 -0.070 0.000 3.092 176 H HA 0.206 4.762 4.556 0.000 0.000 0.263 176 H C 0.212 175.446 175.328 -0.156 0.000 1.611 176 H CA 0.008 56.002 56.048 -0.089 0.000 1.457 176 H CB -1.161 28.592 29.762 -0.015 0.000 1.731 176 H HN 0.170 nan 8.280 nan 0.000 0.532 177 T N 5.340 119.794 114.554 -0.168 0.000 2.750 177 T HA -0.020 4.330 4.350 0.000 0.000 0.277 177 T C -1.541 172.929 174.700 -0.383 0.000 0.996 177 T CA -0.672 61.182 62.100 -0.411 0.000 1.195 177 T CB 0.616 69.198 68.868 -0.477 0.000 0.963 177 T HN 0.437 nan 8.240 nan 0.000 0.516 178 P HA 0.264 nan 4.420 nan 0.000 0.244 178 P C -0.578 176.708 177.300 -0.025 0.000 1.632 178 P CA -0.191 62.855 63.100 -0.089 0.000 0.944 178 P CB -0.523 31.208 31.700 0.052 0.000 1.569 179 F N -3.941 116.032 119.950 0.039 0.000 2.926 179 F HA 0.765 5.292 4.527 0.000 0.000 0.321 179 F C -1.024 174.801 175.800 0.042 0.000 1.168 179 F CA -1.395 56.627 58.000 0.035 0.000 0.890 179 F CB 0.330 39.349 39.000 0.032 0.000 1.357 179 F HN -0.001 nan 8.300 nan 0.000 0.468 180 G N 1.188 110.262 108.800 0.456 0.000 2.026 180 G HA2 0.414 4.374 3.960 0.000 0.000 0.208 180 G HA3 0.414 4.374 3.960 0.000 0.000 0.208 180 G C -2.613 172.419 174.900 0.220 0.000 1.640 180 G CA -0.990 44.310 45.100 0.334 0.000 0.946 180 G HN 0.740 nan 8.290 nan 0.000 0.709 181 D N 1.262 121.825 120.400 0.273 0.000 2.269 181 D HA 0.543 5.183 4.640 0.000 0.000 0.244 181 D C 0.346 176.740 176.300 0.156 0.000 0.992 181 D CA -0.391 53.730 54.000 0.202 0.000 0.894 181 D CB 2.343 43.385 40.800 0.402 0.000 1.248 181 D HN 0.363 nan 8.370 nan 0.000 0.468 182 I N 1.504 122.015 120.570 -0.099 0.000 2.352 182 I HA 0.196 4.366 4.170 0.000 0.000 0.290 182 I C -0.205 175.794 176.117 -0.197 0.000 1.036 182 I CA -0.186 61.051 61.300 -0.104 0.000 1.336 182 I CB 0.288 38.162 38.000 -0.210 0.000 1.407 182 I HN 0.063 nan 8.210 nan 0.000 0.497 183 F N 6.261 126.137 119.950 -0.123 0.000 2.557 183 F HA 0.663 5.190 4.527 0.000 0.000 0.336 183 F C -0.179 175.616 175.800 -0.008 0.000 1.058 183 F CA -0.721 57.245 58.000 -0.057 0.000 0.988 183 F CB 1.729 40.722 39.000 -0.012 0.000 1.275 183 F HN 0.162 nan 8.300 nan 0.000 0.488 184 L N -0.942 120.435 121.223 0.256 0.000 2.309 184 L HA 0.924 5.264 4.340 0.000 0.000 0.261 184 L C -0.820 176.248 176.870 0.331 0.000 1.021 184 L CA -0.734 54.248 54.840 0.236 0.000 0.823 184 L CB 1.839 43.989 42.059 0.151 0.000 1.366 184 L HN 0.358 nan 8.230 nan 0.000 0.423 185 S N -0.561 115.342 115.700 0.339 0.000 2.588 185 S HA 0.705 5.175 4.470 0.000 0.000 0.275 185 S C -1.360 173.508 174.600 0.446 0.000 1.130 185 S CA -0.755 57.711 58.200 0.443 0.000 0.855 185 S CB 1.938 65.541 63.200 0.671 0.000 1.116 185 S HN 0.894 nan 8.310 nan 0.000 0.472 186 E N -0.134 120.277 120.200 0.350 0.000 2.277 186 E HA 0.766 5.116 4.350 0.000 0.000 0.266 186 E C -1.211 175.423 176.600 0.056 0.000 0.901 186 E CA -0.744 55.802 56.400 0.244 0.000 0.782 186 E CB 1.995 31.720 29.700 0.042 0.000 1.228 186 E HN 0.349 nan 8.360 nan 0.000 0.424 187 S N 1.708 117.255 115.700 -0.254 0.000 2.548 187 S HA 0.383 4.853 4.470 0.000 0.000 0.276 187 S C -2.250 172.181 174.600 -0.281 0.000 1.129 187 S CA -1.505 56.327 58.200 -0.613 0.000 0.931 187 S CB 1.782 63.907 63.200 -1.793 0.000 1.068 187 S HN 0.550 nan 8.310 nan 0.000 0.480 188 P HA 0.123 nan 4.420 nan 0.000 0.225 188 P C -0.215 177.090 177.300 0.009 0.000 1.156 188 P CA 0.906 63.938 63.100 -0.112 0.000 0.787 188 P CB -0.172 31.462 31.700 -0.110 0.000 0.802 192 H N 0.434 119.241 119.070 -0.439 0.000 2.488 192 H HA 0.432 4.988 4.556 0.000 0.000 0.322 192 H C -1.577 173.425 175.328 -0.544 0.000 1.078 192 H CA -0.058 55.803 56.048 -0.312 0.000 1.260 192 H CB 0.555 30.206 29.762 -0.185 0.000 1.425 192 H HN 0.045 nan 8.280 nan 0.000 0.471 193 W N 2.027 123.333 121.300 0.011 0.000 2.632 193 W HA 0.642 5.303 4.660 0.000 0.000 0.328 193 W C 0.310 176.822 176.519 -0.011 0.000 1.044 193 W CA -0.597 56.740 57.345 -0.014 0.000 1.225 193 W CB 2.090 31.502 29.460 -0.082 0.000 1.396 193 W HN 0.850 nan 8.180 nan 0.000 0.499 194 G N 0.811 109.622 108.800 0.019 0.000 2.619 194 G HA2 0.239 4.199 3.960 0.000 0.000 0.305 194 G HA3 0.239 4.199 3.960 0.000 0.000 0.305 194 G C -0.382 174.249 174.900 -0.449 0.000 1.330 194 G CA -0.952 43.941 45.100 -0.346 0.000 0.789 194 G HN 0.407 nan 8.290 nan 0.000 0.487 195 N N 0.944 119.440 118.700 -0.341 0.000 2.705 195 N HA -0.135 4.605 4.740 0.000 0.000 0.255 195 N C -0.149 175.298 175.510 -0.105 0.000 1.008 195 N CA 0.907 53.861 53.050 -0.160 0.000 0.742 195 N CB -0.925 37.517 38.487 -0.075 0.000 0.906 195 N HN 0.610 nan 8.380 nan 0.000 0.541 196 H N 0.577 119.758 119.070 0.185 0.000 2.690 196 H HA 0.349 4.905 4.556 0.000 0.000 0.365 196 H C 0.886 176.369 175.328 0.257 0.000 1.142 196 H CA 0.361 56.559 56.048 0.249 0.000 1.417 196 H CB 1.062 30.983 29.762 0.266 0.000 1.446 196 H HN 0.171 nan 8.280 nan 0.000 0.599 197 R N 1.077 121.824 120.500 0.411 0.000 2.548 197 R HA 0.120 4.460 4.340 0.000 0.000 0.280 197 R C -0.965 175.360 176.300 0.041 0.000 1.061 197 R CA -0.857 55.385 56.100 0.236 0.000 0.915 197 R CB 2.038 32.404 30.300 0.110 0.000 1.210 197 R HN 0.433 nan 8.270 nan 0.000 0.442 198 F N 3.292 122.959 119.950 -0.473 0.000 2.607 198 F HA 0.005 4.532 4.527 0.000 0.000 0.374 198 F C 0.355 175.886 175.800 -0.447 0.000 1.104 198 F CA 0.497 57.893 58.000 -1.007 0.000 1.296 198 F CB 0.693 39.235 39.000 -0.763 0.000 1.085 198 F HN 0.257 nan 8.300 nan 0.000 0.584 199 V N 5.344 124.605 119.914 -1.089 0.000 2.840 199 V HA 0.246 4.366 4.120 0.000 0.000 0.234 199 V C -0.448 175.048 176.094 -0.996 0.000 1.159 199 V CA 0.037 61.912 62.300 -0.708 0.000 1.194 199 V CB 0.204 31.808 31.823 -0.365 0.000 0.971 199 V HN 0.636 nan 8.190 nan 0.000 0.494 200 L N -0.322 120.154 121.223 -1.245 0.000 2.482 200 L HA 0.829 5.169 4.340 0.000 0.000 0.263 200 L C -0.411 176.033 176.870 -0.710 0.000 0.957 200 L CA 0.242 54.600 54.840 -0.804 0.000 0.836 200 L CB 1.757 43.495 42.059 -0.535 0.000 1.324 200 L HN 0.205 nan 8.230 nan 0.000 0.406 201 G N 2.203 110.885 108.800 -0.197 0.000 2.714 201 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 201 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 201 G C -1.226 173.676 174.900 0.002 0.000 1.308 201 G CA -1.043 44.115 45.100 0.095 0.000 0.964 201 G HN 0.844 nan 8.290 nan 0.000 0.484 202 R N -0.784 119.732 120.500 0.027 0.000 2.697 202 R HA 0.336 4.676 4.340 0.000 0.000 0.265 202 R C 0.053 176.349 176.300 -0.008 0.000 1.009 202 R CA 0.048 56.136 56.100 -0.020 0.000 1.099 202 R CB 0.458 30.767 30.300 0.016 0.000 0.965 202 R HN 0.296 nan 8.270 nan 0.000 0.428 203 S N 0.294 115.968 115.700 -0.044 0.000 2.585 203 S HA 0.092 4.562 4.470 0.000 0.000 0.277 203 S C 0.930 175.563 174.600 0.055 0.000 1.241 203 S CA -0.316 57.894 58.200 0.016 0.000 1.041 203 S CB 1.683 64.886 63.200 0.005 0.000 0.987 203 S HN 0.728 nan 8.310 nan 0.000 0.512 204 S N 3.167 118.932 115.700 0.108 0.000 2.404 204 S HA -0.037 4.433 4.470 0.000 0.000 0.223 204 S C 1.527 176.271 174.600 0.240 0.000 1.040 204 S CA 0.523 58.799 58.200 0.126 0.000 0.957 204 S CB -0.587 62.684 63.200 0.117 0.000 0.826 204 S HN 0.852 nan 8.310 nan 0.000 0.491 205 Y N 2.454 122.845 120.300 0.150 0.000 2.286 205 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 205 Y C 0.140 176.208 175.900 0.281 0.000 1.124 205 Y CA 0.857 59.079 58.100 0.202 0.000 1.178 205 Y CB 0.009 38.535 38.460 0.109 0.000 1.010 205 Y HN 0.237 nan 8.280 nan 0.000 0.536 206 N N 0.544 119.420 118.700 0.295 0.000 2.437 206 N HA -0.041 4.699 4.740 0.000 0.000 0.243 206 N C -0.044 175.632 175.510 0.278 0.000 1.041 206 N CA -0.211 52.995 53.050 0.259 0.000 0.940 206 N CB 0.321 38.966 38.487 0.264 0.000 1.133 206 N HN 0.370 nan 8.380 nan 0.000 0.506 207 W N 1.907 123.241 121.300 0.057 0.000 2.374 207 W HA -0.071 4.589 4.660 0.000 0.000 0.288 207 W C 2.103 178.699 176.519 0.128 0.000 1.218 207 W CA -0.028 57.355 57.345 0.064 0.000 1.245 207 W CB -0.695 28.807 29.460 0.071 0.000 1.126 207 W HN 0.703 nan 8.180 nan 0.000 0.545 208 W N 2.297 123.818 121.300 0.369 0.000 2.387 208 W HA -0.138 4.522 4.660 0.000 0.000 0.272 208 W C 0.258 176.925 176.519 0.247 0.000 1.224 208 W CA 1.629 59.161 57.345 0.311 0.000 1.210 208 W CB -1.176 28.540 29.460 0.426 0.000 1.125 208 W HN 0.236 nan 8.180 nan 0.000 0.572 209 E N 0.937 120.835 120.200 -0.504 0.000 2.995 209 E HA 0.033 4.383 4.350 0.000 0.000 0.203 209 E C 0.859 177.310 176.600 -0.249 0.000 0.980 209 E CA -0.172 55.887 56.400 -0.569 0.000 1.172 209 E CB -0.817 28.164 29.700 -1.198 0.000 1.088 209 E HN 0.092 nan 8.360 nan 0.000 0.463 210 N N 0.669 119.307 118.700 -0.105 0.000 2.336 210 N HA -0.029 4.711 4.740 0.000 0.000 0.189 210 N C 1.200 176.688 175.510 -0.036 0.000 1.113 210 N CA 0.055 53.069 53.050 -0.060 0.000 0.858 210 N CB 0.336 38.782 38.487 -0.068 0.000 0.970 210 N HN 0.343 nan 8.380 nan 0.000 0.471 211 L N -0.118 121.096 121.223 -0.016 0.000 2.262 211 L HA 0.332 4.673 4.340 0.000 0.000 0.197 211 L C 0.209 177.102 176.870 0.038 0.000 1.073 211 L CA 0.913 55.771 54.840 0.030 0.000 0.800 211 L CB -0.002 42.107 42.059 0.083 0.000 0.987 211 L HN 0.294 nan 8.230 nan 0.000 0.470 212 K N -0.734 119.665 120.400 -0.001 0.000 2.658 212 K HA 0.477 4.797 4.320 0.000 0.000 0.293 212 K C -1.321 175.267 176.600 -0.019 0.000 1.026 212 K CA -0.717 55.578 56.287 0.014 0.000 0.871 212 K CB 1.486 33.995 32.500 0.016 0.000 1.524 212 K HN 0.152 nan 8.250 nan 0.000 0.400 213 I N -3.131 117.422 120.570 -0.028 0.000 3.174 213 I HA 0.891 5.061 4.170 0.000 0.000 0.313 213 I C -0.761 175.224 176.117 -0.219 0.000 1.155 213 I CA -1.062 60.168 61.300 -0.117 0.000 0.977 213 I CB 2.537 40.450 38.000 -0.145 0.000 1.248 213 I HN 0.813 nan 8.210 nan 0.000 0.453 214 G N 1.329 109.781 108.800 -0.582 0.000 2.732 214 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 214 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 214 G C -1.298 173.419 174.900 -0.305 0.000 1.448 214 G CA -0.422 44.437 45.100 -0.401 0.000 0.911 214 G HN 1.005 nan 8.290 nan 0.000 0.528 215 A N -0.035 122.755 122.820 -0.052 0.000 2.425 215 A HA 0.766 5.086 4.320 0.000 0.000 0.242 215 A C 1.161 178.774 177.584 0.047 0.000 1.077 215 A CA 0.894 52.941 52.037 0.016 0.000 0.781 215 A CB 0.713 19.716 19.000 0.006 0.000 1.020 215 A HN 1.709 nan 8.150 nan 0.000 0.494 216 G N 0.377 109.188 108.800 0.018 0.000 2.887 216 G HA2 0.541 4.501 3.960 0.000 0.000 0.210 216 G HA3 0.541 4.501 3.960 0.000 0.000 0.210 216 G C -2.557 172.336 174.900 -0.012 0.000 1.964 216 G CA -0.659 44.416 45.100 -0.042 0.000 0.738 216 G HN 0.569 nan 8.290 nan 0.000 0.790 217 P HA 0.171 nan 4.420 nan 0.000 0.269 217 P C -0.797 176.483 177.300 -0.034 0.000 1.217 217 P CA -0.295 62.767 63.100 -0.063 0.000 0.783 217 P CB 0.043 31.649 31.700 -0.155 0.000 0.898 218 Y N 0.615 120.926 120.300 0.019 0.000 2.480 218 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 218 Y C -2.371 173.499 175.900 -0.049 0.000 1.220 218 Y CA -3.220 54.856 58.100 -0.040 0.000 1.430 218 Y CB -1.550 36.923 38.460 0.022 0.000 1.311 218 Y HN 0.263 nan 8.280 nan 0.000 0.575 219 P HA 0.166 nan 4.420 nan 0.000 0.267 219 P C -0.654 176.893 177.300 0.411 0.000 1.205 219 P CA 0.261 63.373 63.100 0.020 0.000 0.765 219 P CB 0.559 31.965 31.700 -0.489 0.000 0.828 220 I N 2.253 123.050 120.570 0.379 0.000 2.315 220 I HA 0.169 4.339 4.170 0.000 0.000 0.291 220 I C 1.060 177.431 176.117 0.423 0.000 1.006 220 I CA -0.594 60.940 61.300 0.390 0.000 1.265 220 I CB 0.772 38.882 38.000 0.183 0.000 1.387 220 I HN 0.338 nan 8.210 nan 0.000 0.475 221 E N 6.132 126.544 120.200 0.353 0.000 2.217 221 E HA 0.182 4.532 4.350 0.000 0.000 0.279 221 E C -0.400 176.262 176.600 0.104 0.000 1.068 221 E CA -0.259 56.042 56.400 -0.164 0.000 0.882 221 E CB 0.737 30.178 29.700 -0.432 0.000 1.039 221 E HN 0.687 nan 8.360 nan 0.000 0.418 222 T N 0.377 114.944 114.554 0.023 0.000 2.907 222 T HA 0.220 4.570 4.350 0.000 0.000 0.290 222 T C 1.093 175.874 174.700 0.135 0.000 1.066 222 T CA -0.170 62.026 62.100 0.159 0.000 1.012 222 T CB 1.326 70.264 68.868 0.118 0.000 1.184 222 T HN 0.355 nan 8.240 nan 0.000 0.522 223 S N -0.241 115.577 115.700 0.197 0.000 2.474 223 S HA -0.049 4.421 4.470 0.000 0.000 0.235 223 S C 1.075 175.724 174.600 0.083 0.000 0.997 223 S CA 0.487 58.779 58.200 0.154 0.000 0.949 223 S CB -0.477 62.808 63.200 0.141 0.000 0.766 223 S HN 0.722 nan 8.310 nan 0.000 0.517 224 E N 1.330 121.580 120.200 0.084 0.000 2.479 224 E HA 0.389 4.739 4.350 0.000 0.000 0.193 224 E C 1.110 177.783 176.600 0.122 0.000 1.049 224 E CA 0.521 56.984 56.400 0.104 0.000 0.870 224 E CB 0.261 30.021 29.700 0.100 0.000 0.944 224 E HN 0.675 nan 8.360 nan 0.000 0.492 225 G N 0.619 109.445 108.800 0.044 0.000 2.384 225 G HA2 -0.140 3.820 3.960 0.000 0.000 0.668 225 G HA3 -0.140 3.820 3.960 0.000 0.000 0.668 225 G C -1.618 173.289 174.900 0.011 0.000 1.280 225 G CA -0.907 44.210 45.100 0.028 0.000 0.992 225 G HN 0.114 nan 8.290 nan 0.000 0.512 226 W N -0.107 121.317 121.300 0.207 0.000 2.419 226 W HA 0.524 5.184 4.660 0.000 0.000 0.312 226 W C 0.632 177.262 176.519 0.185 0.000 1.323 226 W CA -0.416 57.064 57.345 0.224 0.000 1.293 226 W CB 1.096 30.748 29.460 0.319 0.000 1.324 226 W HN 0.472 nan 8.180 nan 0.000 0.512 227 L N 6.594 128.044 121.223 0.377 0.000 2.295 227 L HA 0.355 4.695 4.340 0.000 0.000 0.288 227 L C -0.774 176.238 176.870 0.237 0.000 1.079 227 L CA -0.470 54.536 54.840 0.276 0.000 0.830 227 L CB -0.135 42.049 42.059 0.208 0.000 1.200 227 L HN 0.351 nan 8.230 nan 0.000 0.438 228 L N 6.945 128.312 121.223 0.239 0.000 2.264 228 L HA 0.516 4.856 4.340 0.000 0.000 0.287 228 L C -0.508 176.512 176.870 0.249 0.000 1.039 228 L CA 0.003 54.957 54.840 0.190 0.000 0.829 228 L CB 0.679 42.842 42.059 0.174 0.000 1.211 228 L HN 0.526 nan 8.230 nan 0.000 0.427 229 I N 6.685 127.341 120.570 0.143 0.000 2.352 229 I HA 0.256 4.426 4.170 0.000 0.000 0.290 229 I C -0.622 175.566 176.117 0.118 0.000 1.036 229 I CA -0.266 61.092 61.300 0.097 0.000 1.336 229 I CB 0.274 38.254 38.000 -0.033 0.000 1.407 229 I HN 0.613 nan 8.210 nan 0.000 0.497 230 Y N 5.023 125.390 120.300 0.112 0.000 2.576 230 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 230 Y C -0.389 175.613 175.900 0.171 0.000 1.018 230 Y CA -1.316 56.807 58.100 0.039 0.000 1.050 230 Y CB 0.853 39.308 38.460 -0.009 0.000 1.280 230 Y HN 0.543 nan 8.280 nan 0.000 0.474 231 H N 0.453 119.662 119.070 0.232 0.000 2.482 231 H HA 0.786 5.342 4.556 0.000 0.000 0.344 231 H C -0.775 174.802 175.328 0.416 0.000 1.151 231 H CA -0.593 55.629 56.048 0.290 0.000 1.300 231 H CB 1.710 31.579 29.762 0.179 0.000 1.494 231 H HN 1.080 nan 8.280 nan 0.000 0.542 232 G N 0.619 109.744 108.800 0.541 0.000 2.571 232 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 232 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 232 G C -1.429 173.608 174.900 0.229 0.000 1.314 232 G CA -0.645 44.600 45.100 0.241 0.000 0.975 232 G HN 0.582 nan 8.290 nan 0.000 0.485 233 V N 0.240 120.163 119.914 0.015 0.000 2.735 233 V HA 0.800 4.920 4.120 0.000 0.000 0.310 233 V C 0.041 176.157 176.094 0.037 0.000 1.061 233 V CA -0.714 61.537 62.300 -0.081 0.000 0.913 233 V CB 1.893 33.476 31.823 -0.400 0.000 1.005 233 V HN 0.842 nan 8.190 nan 0.000 0.428 234 T N 3.400 118.025 114.554 0.119 0.000 2.907 234 T HA 0.692 5.042 4.350 0.000 0.000 0.292 234 T C -1.542 173.227 174.700 0.116 0.000 1.043 234 T CA -0.448 61.722 62.100 0.118 0.000 1.003 234 T CB 1.442 70.413 68.868 0.172 0.000 1.084 234 T HN 0.508 nan 8.240 nan 0.000 0.483 235 L N 4.718 125.952 121.223 0.018 0.000 2.280 235 L HA 0.623 4.963 4.340 0.000 0.000 0.287 235 L C 0.582 177.377 176.870 -0.124 0.000 1.023 235 L CA -0.058 54.703 54.840 -0.131 0.000 0.819 235 L CB 0.925 42.868 42.059 -0.192 0.000 1.212 235 L HN 0.903 nan 8.230 nan 0.000 0.420 236 T N 0.322 114.806 114.554 -0.116 0.000 2.849 236 T HA 0.202 4.552 4.350 0.000 0.000 0.276 236 T C 1.631 176.262 174.700 -0.115 0.000 0.971 236 T CA -0.017 62.038 62.100 -0.075 0.000 0.949 236 T CB 0.694 69.548 68.868 -0.023 0.000 1.093 236 T HN 0.848 nan 8.240 nan 0.000 0.545 237 C N 0.089 119.343 119.300 -0.077 0.000 2.437 237 C HA 0.172 4.632 4.460 0.000 0.000 0.283 237 C C 1.612 176.546 174.990 -0.094 0.000 1.424 237 C CA 0.153 59.121 59.018 -0.083 0.000 1.782 237 C CB -1.784 25.925 27.740 -0.052 0.000 1.833 237 C HN 0.773 nan 8.230 nan 0.000 0.532 238 N N 1.174 119.821 118.700 -0.088 0.000 2.214 238 N HA 0.443 5.183 4.740 0.000 0.000 0.214 238 N C 0.637 176.080 175.510 -0.113 0.000 1.132 238 N CA 1.168 54.166 53.050 -0.086 0.000 0.856 238 N CB 0.982 39.436 38.487 -0.055 0.000 1.020 238 N HN 0.882 nan 8.380 nan 0.000 0.509 239 G N -0.484 108.210 108.800 -0.177 0.000 2.346 239 G HA2 -0.039 3.921 3.960 0.000 0.000 0.294 239 G HA3 -0.039 3.921 3.960 0.000 0.000 0.294 239 G C -1.722 173.022 174.900 -0.260 0.000 1.294 239 G CA -1.044 43.903 45.100 -0.255 0.000 0.962 239 G HN -0.011 nan 8.290 nan 0.000 0.508 240 Y N -0.889 119.429 120.300 0.031 0.000 2.304 240 Y HA 0.520 5.070 4.550 0.000 0.000 0.327 240 Y C 0.917 176.899 175.900 0.137 0.000 1.209 240 Y CA -0.351 57.794 58.100 0.075 0.000 1.299 240 Y CB 1.628 40.170 38.460 0.137 0.000 1.249 240 Y HN 0.332 nan 8.280 nan 0.000 0.519 241 V N 3.546 123.632 119.914 0.288 0.000 2.444 241 V HA 0.259 4.379 4.120 0.000 0.000 0.294 241 V C -1.165 175.115 176.094 0.310 0.000 1.022 241 V CA -1.198 61.265 62.300 0.271 0.000 0.850 241 V CB 0.661 32.584 31.823 0.167 0.000 0.992 241 V HN 0.503 nan 8.190 nan 0.000 0.426 242 Y N 2.446 122.868 120.300 0.203 0.000 2.328 242 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 242 Y C 0.844 176.869 175.900 0.208 0.000 1.008 242 Y CA -0.003 58.256 58.100 0.265 0.000 1.129 242 Y CB 1.920 40.549 38.460 0.281 0.000 1.185 242 Y HN 0.657 nan 8.280 nan 0.000 0.476 243 S N 3.497 119.429 115.700 0.388 0.000 2.751 243 S HA 0.774 5.244 4.470 0.000 0.000 0.310 243 S C -1.285 173.513 174.600 0.331 0.000 1.128 243 S CA -0.773 57.505 58.200 0.130 0.000 0.931 243 S CB 1.509 64.654 63.200 -0.091 0.000 1.177 243 S HN 0.450 nan 8.310 nan 0.000 0.530 244 F N -1.428 118.513 119.950 -0.015 0.000 2.588 244 F HA 0.956 5.483 4.527 0.000 0.000 0.310 244 F C -0.024 175.662 175.800 -0.191 0.000 1.082 244 F CA -0.690 57.306 58.000 -0.007 0.000 0.929 244 F CB 0.969 39.943 39.000 -0.042 0.000 1.254 244 F HN 0.748 nan 8.300 nan 0.000 0.455 245 G N 0.259 109.049 108.800 -0.018 0.000 3.183 245 G HA2 0.903 4.863 3.960 0.000 0.000 0.247 245 G HA3 0.903 4.863 3.960 0.000 0.000 0.247 245 G C -1.925 172.897 174.900 -0.130 0.000 1.211 245 G CA -0.608 44.444 45.100 -0.080 0.000 0.835 245 G HN 1.438 nan 8.290 nan 0.000 0.604 246 A N -2.010 120.863 122.820 0.088 0.000 2.612 246 A HA 0.951 5.271 4.320 0.000 0.000 0.293 246 A C -0.748 177.138 177.584 0.503 0.000 1.075 246 A CA 0.226 52.440 52.037 0.295 0.000 0.680 246 A CB 1.206 20.356 19.000 0.250 0.000 1.279 246 A HN 2.254 nan 8.150 nan 0.000 0.411 247 A N 0.336 123.445 122.820 0.482 0.000 2.469 247 A HA 0.844 5.164 4.320 0.000 0.000 0.299 247 A C -1.354 176.418 177.584 0.313 0.000 1.098 247 A CA -0.496 51.765 52.037 0.374 0.000 0.737 247 A CB 1.106 20.272 19.000 0.277 0.000 1.312 247 A HN 0.972 nan 8.150 nan 0.000 0.414 248 L N 1.318 122.727 121.223 0.311 0.000 2.322 248 L HA 0.545 4.885 4.340 0.000 0.000 0.281 248 L C -0.872 176.166 176.870 0.280 0.000 1.014 248 L CA -0.312 54.718 54.840 0.317 0.000 0.815 248 L CB 1.467 43.749 42.059 0.373 0.000 1.247 248 L HN 0.582 nan 8.230 nan 0.000 0.421 249 L N 1.584 123.005 121.223 0.330 0.000 2.334 249 L HA 0.420 4.760 4.340 0.000 0.000 0.273 249 L C -0.245 176.836 176.870 0.352 0.000 1.013 249 L CA -0.839 54.194 54.840 0.321 0.000 0.816 249 L CB 1.925 44.220 42.059 0.394 0.000 1.278 249 L HN 0.513 nan 8.230 nan 0.000 0.431 250 D N 0.908 121.454 120.400 0.245 0.000 2.488 250 D HA 0.034 4.674 4.640 0.000 0.000 0.238 250 D C 1.028 177.521 176.300 0.322 0.000 1.138 250 D CA 0.111 54.232 54.000 0.201 0.000 0.873 250 D CB 0.975 41.845 40.800 0.116 0.000 1.183 250 D HN 0.396 nan 8.370 nan 0.000 0.458 251 L N 2.650 123.985 121.223 0.186 0.000 2.046 251 L HA -0.137 4.203 4.340 0.000 0.000 0.208 251 L C 1.464 178.522 176.870 0.313 0.000 1.077 251 L CA 1.110 56.039 54.840 0.148 0.000 0.747 251 L CB -0.226 41.767 42.059 -0.109 0.000 0.896 251 L HN 0.567 nan 8.230 nan 0.000 0.432 252 D N -1.265 119.227 120.400 0.153 0.000 2.216 252 D HA -0.060 4.580 4.640 0.000 0.000 0.208 252 D C 0.468 176.807 176.300 0.066 0.000 0.960 252 D CA 0.941 54.996 54.000 0.092 0.000 0.861 252 D CB 0.132 40.959 40.800 0.044 0.000 0.985 252 D HN 0.118 nan 8.370 nan 0.000 0.493 253 D N -0.214 120.232 120.400 0.076 0.000 2.378 253 D HA 0.139 4.779 4.640 0.000 0.000 0.265 253 D C -2.093 174.243 176.300 0.060 0.000 1.229 253 D CA -2.061 51.959 54.000 0.034 0.000 0.914 253 D CB 1.571 42.384 40.800 0.022 0.000 1.140 253 D HN -0.145 nan 8.370 nan 0.000 0.516 254 P HA -0.096 nan 4.420 nan 0.000 0.236 254 P C 1.023 178.352 177.300 0.048 0.000 1.172 254 P CA 0.571 63.715 63.100 0.074 0.000 0.759 254 P CB 0.035 31.628 31.700 -0.179 0.000 0.843 255 S N -1.559 114.142 115.700 0.002 0.000 2.527 255 S HA -0.018 4.452 4.470 0.000 0.000 0.222 255 S C 0.988 175.585 174.600 -0.005 0.000 0.985 255 S CA -0.102 58.087 58.200 -0.019 0.000 0.921 255 S CB -0.590 62.602 63.200 -0.015 0.000 0.772 255 S HN 0.099 nan 8.310 nan 0.000 0.529 256 K N 2.131 122.546 120.400 0.025 0.000 2.285 256 K HA 0.377 4.697 4.320 0.000 0.000 0.286 256 K C -1.151 175.470 176.600 0.034 0.000 1.072 256 K CA -0.479 55.823 56.287 0.025 0.000 0.913 256 K CB 0.873 33.390 32.500 0.028 0.000 1.067 256 K HN 0.054 nan 8.250 nan 0.000 0.479 257 V N 7.433 127.351 119.914 0.007 0.000 2.432 257 V HA 0.058 4.178 4.120 0.000 0.000 0.271 257 V C 1.218 177.293 176.094 -0.031 0.000 1.046 257 V CA -0.225 62.082 62.300 0.011 0.000 0.945 257 V CB 0.968 32.784 31.823 -0.011 0.000 0.992 257 V HN 0.853 nan 8.190 nan 0.000 0.471 258 L N 4.592 125.797 121.223 -0.030 0.000 2.168 258 L HA 0.217 4.557 4.340 0.000 0.000 0.203 258 L C -0.131 176.423 176.870 -0.526 0.000 1.078 258 L CA 1.087 55.774 54.840 -0.255 0.000 0.780 258 L CB -0.014 41.963 42.059 -0.136 0.000 0.939 258 L HN 0.516 nan 8.230 nan 0.000 0.451 259 Y N -1.467 118.882 120.300 0.082 0.000 2.581 259 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 259 Y C -0.553 175.414 175.900 0.111 0.000 1.108 259 Y CA -1.210 56.938 58.100 0.080 0.000 1.033 259 Y CB 1.662 40.172 38.460 0.084 0.000 1.318 259 Y HN -0.160 nan 8.280 nan 0.000 0.459 260 R N 1.370 122.043 120.500 0.287 0.000 2.542 260 R HA 0.444 4.784 4.340 0.000 0.000 0.284 260 R C -1.502 174.941 176.300 0.239 0.000 1.167 260 R CA -0.368 55.894 56.100 0.269 0.000 1.000 260 R CB 1.683 32.099 30.300 0.194 0.000 1.229 260 R HN 0.719 nan 8.270 nan 0.000 0.416 261 S N 2.616 118.480 115.700 0.274 0.000 2.533 261 S HA 0.056 4.526 4.470 0.000 0.000 0.282 261 S C 1.439 176.168 174.600 0.215 0.000 1.304 261 S CA -0.291 58.002 58.200 0.156 0.000 1.063 261 S CB 0.656 63.974 63.200 0.198 0.000 0.881 261 S HN 0.726 nan 8.310 nan 0.000 0.493 262 R N 3.463 123.963 120.500 0.001 0.000 2.148 262 R HA -0.005 4.335 4.340 0.000 0.000 0.223 262 R C -0.402 176.024 176.300 0.210 0.000 1.088 262 R CA 0.830 56.970 56.100 0.066 0.000 0.985 262 R CB -0.276 29.923 30.300 -0.169 0.000 0.880 262 R HN 0.548 nan 8.270 nan 0.000 0.451 263 Y N 1.523 121.872 120.300 0.080 0.000 2.334 263 Y HA 0.214 4.765 4.550 0.000 0.000 0.328 263 Y C 0.023 175.715 175.900 -0.346 0.000 1.130 263 Y CA -2.679 55.282 58.100 -0.232 0.000 1.163 263 Y CB 0.342 38.666 38.460 -0.228 0.000 1.207 263 Y HN -0.026 nan 8.280 nan 0.000 0.471 264 Y N -0.014 119.871 120.300 -0.691 0.000 2.457 264 Y HA 0.227 4.777 4.550 0.000 0.000 0.341 264 Y C 0.658 176.316 175.900 -0.403 0.000 1.240 264 Y CA -1.024 56.464 58.100 -1.019 0.000 1.437 264 Y CB 0.056 37.630 38.460 -1.476 0.000 1.328 264 Y HN 0.586 nan 8.280 nan 0.000 0.588 265 L N 0.873 121.974 121.223 -0.204 0.000 2.179 265 L HA 0.136 4.476 4.340 0.000 0.000 0.208 265 L C 0.002 176.618 176.870 -0.424 0.000 1.096 265 L CA 0.750 55.420 54.840 -0.283 0.000 0.779 265 L CB -0.044 41.881 42.059 -0.224 0.000 0.922 265 L HN 0.667 nan 8.230 nan 0.000 0.443 266 L N -1.733 119.036 121.223 -0.756 0.000 2.505 266 L HA 0.484 4.824 4.340 0.000 0.000 0.259 266 L C -0.730 175.596 176.870 -0.907 0.000 0.952 266 L CA 0.058 54.395 54.840 -0.837 0.000 0.840 266 L CB 2.436 43.761 42.059 -1.225 0.000 1.358 266 L HN -0.297 nan 8.230 nan 0.000 0.409 267 T N 3.351 117.445 114.554 -0.768 0.000 2.896 267 T HA 0.675 5.025 4.350 0.000 0.000 0.297 267 T C -2.885 171.588 174.700 -0.377 0.000 1.108 267 T CA -1.636 60.016 62.100 -0.748 0.000 1.004 267 T CB 2.097 70.173 68.868 -1.320 0.000 1.159 267 T HN 0.291 nan 8.240 nan 0.000 0.499 268 P HA 0.318 nan 4.420 nan 0.000 0.267 268 P C -0.221 176.996 177.300 -0.139 0.000 1.209 268 P CA 0.462 63.487 63.100 -0.125 0.000 0.763 268 P CB 0.530 32.205 31.700 -0.040 0.000 0.816 269 E N 0.497 120.605 120.200 -0.154 0.000 2.820 269 E HA 0.042 4.393 4.350 0.000 0.000 0.210 269 E C -0.008 176.491 176.600 -0.168 0.000 1.005 269 E CA -0.153 56.166 56.400 -0.134 0.000 1.678 269 E CB 0.223 29.857 29.700 -0.111 0.000 2.013 269 E HN 0.451 nan 8.360 nan 0.000 1.011 270 E N 1.569 121.596 120.200 -0.288 0.000 2.349 270 E HA 0.037 4.387 4.350 0.000 0.000 0.262 270 E C 0.480 176.843 176.600 -0.396 0.000 1.088 270 E CA 0.137 56.294 56.400 -0.405 0.000 0.899 270 E CB 1.171 30.409 29.700 -0.771 0.000 1.044 270 E HN 0.173 nan 8.360 nan 0.000 0.420 271 E N 1.406 121.462 120.200 -0.240 0.000 2.130 271 E HA -0.239 4.111 4.350 0.000 0.000 0.196 271 E C 1.512 178.080 176.600 -0.052 0.000 0.998 271 E CA 1.357 57.697 56.400 -0.100 0.000 0.806 271 E CB -0.131 29.561 29.700 -0.013 0.000 0.738 271 E HN 0.585 nan 8.360 nan 0.000 0.459 272 Y N -0.736 119.552 120.300 -0.019 0.000 2.616 272 Y HA 0.095 4.645 4.550 0.000 0.000 0.296 272 Y C 1.276 177.254 175.900 0.130 0.000 1.154 272 Y CA 0.590 58.677 58.100 -0.020 0.000 1.325 272 Y CB -0.157 38.104 38.460 -0.332 0.000 1.007 272 Y HN 0.006 nan 8.280 nan 0.000 0.542 273 E N 0.135 120.235 120.200 -0.167 0.000 2.372 273 E HA 0.010 4.360 4.350 0.000 0.000 0.201 273 E C 1.544 178.140 176.600 -0.007 0.000 0.938 273 E CA 0.901 57.286 56.400 -0.025 0.000 0.944 273 E CB 0.266 29.898 29.700 -0.114 0.000 0.937 273 E HN 0.561 nan 8.360 nan 0.000 0.495 274 T N -1.690 112.836 114.554 -0.048 0.000 3.040 274 T HA 0.233 4.583 4.350 0.000 0.000 0.250 274 T C 0.446 175.142 174.700 -0.007 0.000 1.058 274 T CA -0.230 61.854 62.100 -0.028 0.000 0.988 274 T CB 0.394 69.233 68.868 -0.049 0.000 0.993 274 T HN -0.170 nan 8.240 nan 0.000 0.519 275 V N 0.727 120.652 119.914 0.019 0.000 2.638 275 V HA 0.837 4.957 4.120 0.000 0.000 0.306 275 V C 0.461 176.589 176.094 0.057 0.000 1.052 275 V CA 0.014 62.332 62.300 0.029 0.000 0.885 275 V CB 1.131 32.977 31.823 0.037 0.000 0.999 275 V HN 0.798 nan 8.190 nan 0.000 0.424 276 G N 2.556 111.366 108.800 0.017 0.000 2.356 276 G HA2 0.081 4.041 3.960 0.000 0.000 0.266 276 G HA3 0.081 4.041 3.960 0.000 0.000 0.266 276 G C -0.223 174.667 174.900 -0.015 0.000 1.312 276 G CA 0.035 45.139 45.100 0.007 0.000 0.922 276 G HN 0.547 nan 8.290 nan 0.000 0.480 277 F N 0.516 120.342 119.950 -0.206 0.000 2.095 277 F HA 0.228 4.755 4.527 0.000 0.000 0.298 277 F C 1.268 176.945 175.800 -0.205 0.000 1.104 277 F CA 2.155 60.022 58.000 -0.223 0.000 1.232 277 F CB 0.089 38.895 39.000 -0.323 0.000 0.987 277 F HN 0.247 nan 8.300 nan 0.000 0.475 278 V N 2.624 122.383 119.914 -0.259 0.000 2.340 278 V HA 0.307 4.427 4.120 0.000 0.000 0.277 278 V C -2.392 173.618 176.094 -0.140 0.000 1.017 278 V CA -1.925 60.205 62.300 -0.282 0.000 0.820 278 V CB 0.745 32.386 31.823 -0.304 0.000 1.028 278 V HN -0.048 nan 8.190 nan 0.000 0.436 279 P HA 0.219 nan 4.420 nan 0.000 0.269 279 P C 0.203 177.506 177.300 0.005 0.000 1.209 279 P CA 0.163 63.240 63.100 -0.038 0.000 0.776 279 P CB 0.271 31.947 31.700 -0.040 0.000 0.876 280 N N -0.711 118.006 118.700 0.028 0.000 2.806 280 N HA -0.098 4.642 4.740 0.000 0.000 0.248 280 N C -1.327 174.266 175.510 0.137 0.000 1.081 280 N CA 0.574 53.664 53.050 0.067 0.000 0.680 280 N CB -1.619 36.913 38.487 0.074 0.000 0.941 280 N HN 0.128 nan 8.380 nan 0.000 0.554 281 V N 0.427 120.409 119.914 0.114 0.000 2.525 281 V HA 0.579 4.699 4.120 0.000 0.000 0.299 281 V C 0.110 176.344 176.094 0.232 0.000 1.034 281 V CA -0.953 61.438 62.300 0.153 0.000 0.863 281 V CB 2.372 34.165 31.823 -0.051 0.000 0.999 281 V HN 0.141 nan 8.190 nan 0.000 0.423 282 V N 2.318 122.423 119.914 0.317 0.000 2.407 282 V HA 0.724 4.844 4.120 0.000 0.000 0.291 282 V C -1.138 175.288 176.094 0.552 0.000 1.018 282 V CA -0.573 61.988 62.300 0.434 0.000 0.842 282 V CB 1.474 33.396 31.823 0.164 0.000 0.996 282 V HN 0.683 nan 8.190 nan 0.000 0.426 283 F N 8.184 128.365 119.950 0.386 0.000 2.513 283 F HA 0.730 5.257 4.527 0.000 0.000 0.358 283 F C -2.548 173.355 175.800 0.171 0.000 1.118 283 F CA -2.458 55.685 58.000 0.238 0.000 1.037 283 F CB 2.496 41.547 39.000 0.085 0.000 1.276 283 F HN 0.441 nan 8.300 nan 0.000 0.446 284 P HA 0.134 nan 4.420 nan 0.000 0.276 284 P C -0.220 176.994 177.300 -0.144 0.000 1.235 284 P CA 0.005 62.898 63.100 -0.344 0.000 0.772 284 P CB 1.689 32.809 31.700 -0.967 0.000 0.871 285 C N 2.939 122.258 119.300 0.032 0.000 2.800 285 C HA 0.607 5.067 4.460 0.000 0.000 0.379 285 C C 1.006 176.023 174.990 0.044 0.000 1.304 285 C CA 0.575 59.648 59.018 0.091 0.000 1.960 285 C CB -0.044 27.770 27.740 0.123 0.000 2.599 285 C HN 0.707 nan 8.230 nan 0.000 0.578 286 A N 0.003 122.848 122.820 0.043 0.000 2.604 286 A HA 0.814 5.134 4.320 0.000 0.000 0.295 286 A C -1.548 176.080 177.584 0.073 0.000 1.067 286 A CA 0.249 52.318 52.037 0.054 0.000 0.683 286 A CB 0.613 19.641 19.000 0.047 0.000 1.281 286 A HN 0.628 nan 8.150 nan 0.000 0.407 287 A N 1.129 123.945 122.820 -0.007 0.000 2.393 287 A HA 0.765 5.085 4.320 0.000 0.000 0.306 287 A C -1.134 176.480 177.584 0.050 0.000 1.050 287 A CA -0.368 51.666 52.037 -0.006 0.000 0.724 287 A CB 0.866 19.804 19.000 -0.104 0.000 1.248 287 A HN 0.909 nan 8.150 nan 0.000 0.424 288 L N 1.068 122.375 121.223 0.139 0.000 2.325 288 L HA 0.666 5.006 4.340 0.000 0.000 0.278 288 L C -0.469 176.487 176.870 0.142 0.000 1.023 288 L CA -0.623 54.338 54.840 0.200 0.000 0.811 288 L CB 1.874 44.112 42.059 0.298 0.000 1.249 288 L HN 0.737 nan 8.230 nan 0.000 0.431 289 C N 2.019 121.411 119.300 0.153 0.000 2.432 289 C HA 0.333 4.793 4.460 0.000 0.000 0.334 289 C C -0.538 174.520 174.990 0.113 0.000 1.155 289 C CA -0.829 58.257 59.018 0.112 0.000 1.335 289 C CB 0.831 28.631 27.740 0.100 0.000 1.964 289 C HN 0.833 nan 8.230 nan 0.000 0.444 290 D N 3.946 124.385 120.400 0.066 0.000 2.359 290 D HA 0.384 5.024 4.640 0.000 0.000 0.250 290 D C 1.131 177.447 176.300 0.026 0.000 1.264 290 D CA 0.539 54.566 54.000 0.045 0.000 0.911 290 D CB 1.445 42.239 40.800 -0.009 0.000 1.056 290 D HN 0.730 nan 8.370 nan 0.000 0.499 291 A N 4.163 127.008 122.820 0.041 0.000 1.958 291 A HA -0.259 4.061 4.320 0.000 0.000 0.221 291 A C 1.817 179.396 177.584 -0.008 0.000 1.178 291 A CA 1.660 53.705 52.037 0.013 0.000 0.642 291 A CB -0.304 18.703 19.000 0.011 0.000 0.816 291 A HN 0.592 nan 8.150 nan 0.000 0.453 292 D N -1.292 119.105 120.400 -0.005 0.000 2.178 292 D HA -0.071 4.569 4.640 0.000 0.000 0.202 292 D C 2.062 178.352 176.300 -0.017 0.000 0.974 292 D CA 2.015 56.006 54.000 -0.014 0.000 0.841 292 D CB -0.075 40.718 40.800 -0.011 0.000 0.953 292 D HN 0.666 nan 8.370 nan 0.000 0.478 293 T N -5.533 109.008 114.554 -0.022 0.000 2.958 293 T HA 0.379 4.729 4.350 0.000 0.000 0.256 293 T C 1.648 176.376 174.700 0.047 0.000 0.983 293 T CA 0.569 62.660 62.100 -0.014 0.000 0.924 293 T CB 1.055 69.875 68.868 -0.080 0.000 1.136 293 T HN 0.115 nan 8.240 nan 0.000 0.506 294 G N 2.210 111.031 108.800 0.035 0.000 2.179 294 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 294 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 294 G C 0.168 175.111 174.900 0.073 0.000 0.977 294 G CA -0.087 45.072 45.100 0.098 0.000 0.641 294 G HN 0.690 nan 8.290 nan 0.000 0.533 295 R N -0.195 120.217 120.500 -0.146 0.000 2.570 295 R HA 0.412 4.752 4.340 0.000 0.000 0.277 295 R C -0.004 176.213 176.300 -0.138 0.000 1.039 295 R CA 0.203 56.004 56.100 -0.498 0.000 1.065 295 R CB 0.961 30.640 30.300 -1.036 0.000 0.964 295 R HN 0.124 nan 8.270 nan 0.000 0.428 296 V N 1.997 121.920 119.914 0.015 0.000 2.604 296 V HA 0.590 4.710 4.120 0.000 0.000 0.305 296 V C -0.371 175.837 176.094 0.191 0.000 1.043 296 V CA -0.885 61.470 62.300 0.092 0.000 0.888 296 V CB 1.878 33.729 31.823 0.046 0.000 0.995 296 V HN 0.889 nan 8.190 nan 0.000 0.429 297 A N 5.790 128.679 122.820 0.115 0.000 2.319 297 A HA 0.880 5.200 4.320 0.000 0.000 0.310 297 A C -0.833 176.639 177.584 -0.187 0.000 1.152 297 A CA -0.446 51.561 52.037 -0.051 0.000 0.783 297 A CB 0.630 19.637 19.000 0.012 0.000 1.184 297 A HN 0.766 nan 8.150 nan 0.000 0.474 298 I N 2.352 122.731 120.570 -0.318 0.000 2.354 298 I HA 0.281 4.451 4.170 0.000 0.000 0.292 298 I C -1.063 174.907 176.117 -0.244 0.000 0.989 298 I CA -0.496 60.685 61.300 -0.197 0.000 1.188 298 I CB 1.224 39.126 38.000 -0.162 0.000 1.342 298 I HN 0.617 nan 8.210 nan 0.000 0.457 299 Y N 6.506 126.769 120.300 -0.062 0.000 2.327 299 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 299 Y C -0.237 175.695 175.900 0.052 0.000 1.035 299 Y CA -0.294 57.779 58.100 -0.044 0.000 1.165 299 Y CB 0.712 39.121 38.460 -0.085 0.000 1.181 299 Y HN 0.430 nan 8.280 nan 0.000 0.494 300 Y N -0.063 120.295 120.300 0.098 0.000 2.545 300 Y HA 0.867 5.417 4.550 0.000 0.000 0.348 300 Y C -0.132 175.906 175.900 0.231 0.000 1.002 300 Y CA -2.303 55.877 58.100 0.134 0.000 1.039 300 Y CB 0.903 39.435 38.460 0.120 0.000 1.271 300 Y HN 0.671 nan 8.280 nan 0.000 0.467 301 G N 0.800 109.831 108.800 0.386 0.000 2.390 301 G HA2 0.546 4.506 3.960 0.000 0.000 0.270 301 G HA3 0.546 4.506 3.960 0.000 0.000 0.270 301 G C -1.156 173.970 174.900 0.377 0.000 1.211 301 G CA -0.420 44.881 45.100 0.335 0.000 0.842 301 G HN 1.093 nan 8.290 nan 0.000 0.519 302 A N 1.660 124.650 122.820 0.283 0.000 2.291 302 A HA 0.742 5.062 4.320 0.000 0.000 0.311 302 A C 0.945 178.659 177.584 0.217 0.000 1.224 302 A CA 0.377 52.622 52.037 0.347 0.000 0.821 302 A CB 0.745 20.030 19.000 0.476 0.000 1.172 302 A HN 2.614 nan 8.150 nan 0.000 0.494 303 A N 3.115 126.008 122.820 0.122 0.000 2.826 303 A HA -0.142 4.178 4.320 0.000 0.000 0.274 303 A C 0.493 177.963 177.584 -0.189 0.000 1.443 303 A CA 1.275 53.307 52.037 -0.007 0.000 0.833 303 A CB -2.320 16.712 19.000 0.054 0.000 1.023 303 A HN 1.658 nan 8.150 nan 0.000 0.600 304 D N -3.054 117.152 120.400 -0.323 0.000 2.701 304 D HA -0.166 4.474 4.640 0.000 0.000 0.235 304 D C 0.840 176.448 176.300 -1.153 0.000 1.155 304 D CA 2.078 55.468 54.000 -1.016 0.000 0.649 304 D CB -1.447 38.860 40.800 -0.822 0.000 1.050 304 D HN 0.853 nan 8.370 nan 0.000 0.425 305 T N -2.534 111.676 114.554 -0.573 0.000 3.098 305 T HA 0.096 4.446 4.350 0.000 0.000 0.256 305 T C 0.120 174.509 174.700 -0.518 0.000 0.921 305 T CA 0.050 61.803 62.100 -0.578 0.000 0.916 305 T CB 0.598 69.061 68.868 -0.676 0.000 1.246 305 T HN 0.288 nan 8.240 nan 0.000 0.511 306 H N -0.369 118.737 119.070 0.061 0.000 2.865 306 H HA 0.711 5.267 4.556 0.000 0.000 0.372 306 H C -1.129 174.240 175.328 0.069 0.000 1.173 306 H CA -0.847 55.234 56.048 0.054 0.000 1.147 306 H CB 1.705 31.474 29.762 0.011 0.000 1.805 306 H HN -0.085 nan 8.280 nan 0.000 0.553 307 V N 1.307 121.311 119.914 0.150 0.000 2.439 307 V HA 0.719 4.839 4.120 0.000 0.000 0.282 307 V C -0.009 176.038 176.094 -0.077 0.000 1.039 307 V CA -0.305 62.029 62.300 0.057 0.000 0.913 307 V CB 0.971 32.846 31.823 0.087 0.000 0.983 307 V HN 0.940 nan 8.190 nan 0.000 0.460 308 A N 5.055 127.687 122.820 -0.312 0.000 2.527 308 A HA 0.937 5.257 4.320 0.000 0.000 0.293 308 A C -1.347 175.895 177.584 -0.569 0.000 1.117 308 A CA -0.661 51.071 52.037 -0.510 0.000 0.723 308 A CB 1.551 20.125 19.000 -0.710 0.000 1.313 308 A HN 0.711 nan 8.150 nan 0.000 0.411 309 L N 0.418 121.423 121.223 -0.363 0.000 2.342 309 L HA 0.810 5.150 4.340 0.000 0.000 0.271 309 L C 0.195 176.848 176.870 -0.362 0.000 1.008 309 L CA -0.496 54.051 54.840 -0.488 0.000 0.818 309 L CB 2.090 43.712 42.059 -0.727 0.000 1.296 309 L HN 0.935 nan 8.230 nan 0.000 0.427 310 A N 2.249 124.737 122.820 -0.553 0.000 2.454 310 A HA 0.892 5.212 4.320 0.000 0.000 0.302 310 A C -1.546 175.386 177.584 -1.087 0.000 1.079 310 A CA -0.360 51.312 52.037 -0.610 0.000 0.731 310 A CB 1.223 20.130 19.000 -0.155 0.000 1.299 310 A HN 0.441 nan 8.150 nan 0.000 0.413 311 F N 0.150 119.654 119.950 -0.744 0.000 2.577 311 F HA 0.859 5.386 4.527 0.000 0.000 0.318 311 F C 0.794 175.747 175.800 -1.412 0.000 1.065 311 F CA 0.004 57.402 58.000 -1.003 0.000 0.929 311 F CB 2.706 40.868 39.000 -1.396 0.000 1.237 311 F HN 0.991 nan 8.300 nan 0.000 0.468 312 G N -0.110 108.327 108.800 -0.605 0.000 2.495 312 G HA2 0.469 4.429 3.960 0.000 0.000 0.294 312 G HA3 0.469 4.429 3.960 0.000 0.000 0.294 312 G C -2.569 172.305 174.900 -0.044 0.000 1.397 312 G CA -0.738 44.084 45.100 -0.465 0.000 0.790 312 G HN 0.345 nan 8.290 nan 0.000 0.486 313 Y N -0.143 120.327 120.300 0.284 0.000 2.360 313 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 313 Y C 1.559 177.545 175.900 0.143 0.000 1.039 313 Y CA -0.481 57.750 58.100 0.220 0.000 1.109 313 Y CB 2.031 40.639 38.460 0.247 0.000 1.201 313 Y HN 0.498 nan 8.280 nan 0.000 0.458 314 I N 2.010 122.728 120.570 0.247 0.000 2.208 314 I HA -0.306 3.864 4.170 0.000 0.000 0.245 314 I C 1.939 178.160 176.117 0.172 0.000 1.097 314 I CA 2.035 63.438 61.300 0.171 0.000 1.363 314 I CB -0.180 37.897 38.000 0.128 0.000 1.051 314 I HN 0.818 nan 8.210 nan 0.000 0.413 315 D N -0.245 120.263 120.400 0.180 0.000 2.183 315 D HA -0.220 4.420 4.640 0.000 0.000 0.203 315 D C 1.776 178.167 176.300 0.151 0.000 0.969 315 D CA 1.252 55.332 54.000 0.134 0.000 0.842 315 D CB -0.661 40.194 40.800 0.092 0.000 0.957 315 D HN 0.536 nan 8.370 nan 0.000 0.484 316 E N 0.336 120.662 120.200 0.210 0.000 2.107 316 E HA -0.001 4.349 4.350 0.000 0.000 0.191 316 E C 2.444 179.181 176.600 0.228 0.000 0.982 316 E CA 0.284 56.818 56.400 0.222 0.000 0.809 316 E CB 0.074 29.949 29.700 0.291 0.000 0.756 316 E HN 0.328 nan 8.360 nan 0.000 0.459 317 I N 0.606 121.301 120.570 0.209 0.000 2.202 317 I HA -0.251 3.919 4.170 0.000 0.000 0.242 317 I C 2.351 178.602 176.117 0.224 0.000 1.091 317 I CA 0.753 62.170 61.300 0.194 0.000 1.368 317 I CB -0.260 37.828 38.000 0.146 0.000 1.058 317 I HN -0.018 nan 8.210 nan 0.000 0.410 318 V N 0.896 120.912 119.914 0.170 0.000 2.282 318 V HA -0.339 3.781 4.120 0.000 0.000 0.249 318 V C 2.149 178.293 176.094 0.083 0.000 1.057 318 V CA 2.131 64.506 62.300 0.124 0.000 1.032 318 V CB -0.682 31.198 31.823 0.096 0.000 0.645 318 V HN 0.413 nan 8.190 nan 0.000 0.447 319 D N -0.751 119.711 120.400 0.103 0.000 2.123 319 D HA -0.201 4.439 4.640 0.000 0.000 0.196 319 D C 1.880 178.245 176.300 0.108 0.000 0.992 319 D CA 1.428 55.472 54.000 0.073 0.000 0.833 319 D CB -0.313 40.550 40.800 0.106 0.000 0.954 319 D HN 0.465 nan 8.370 nan 0.000 0.455 320 F N 1.052 121.025 119.950 0.039 0.000 2.134 320 F HA -0.203 4.324 4.527 0.000 0.000 0.299 320 F C 2.228 178.054 175.800 0.044 0.000 1.097 320 F CA 0.951 58.983 58.000 0.054 0.000 1.264 320 F CB -0.236 38.815 39.000 0.084 0.000 1.001 320 F HN -0.206 nan 8.300 nan 0.000 0.479 321 V N 0.995 121.028 119.914 0.198 0.000 2.287 321 V HA -0.342 3.778 4.120 0.000 0.000 0.248 321 V C 2.420 178.497 176.094 -0.028 0.000 1.053 321 V CA 2.289 64.659 62.300 0.117 0.000 1.027 321 V CB -0.738 31.202 31.823 0.195 0.000 0.646 321 V HN 0.281 nan 8.190 nan 0.000 0.447 322 K N 0.058 120.349 120.400 -0.182 0.000 2.002 322 K HA -0.215 4.105 4.320 0.000 0.000 0.209 322 K C 2.358 178.846 176.600 -0.186 0.000 1.048 322 K CA 1.792 57.815 56.287 -0.440 0.000 0.930 322 K CB -0.366 31.742 32.500 -0.654 0.000 0.714 322 K HN 0.372 nan 8.250 nan 0.000 0.438 323 R N 1.213 121.618 120.500 -0.158 0.000 2.120 323 R HA -0.076 4.264 4.340 0.000 0.000 0.234 323 R C 1.039 177.234 176.300 -0.175 0.000 1.123 323 R CA 1.382 57.403 56.100 -0.130 0.000 0.975 323 R CB 0.019 30.256 30.300 -0.105 0.000 0.866 323 R HN 0.147 nan 8.270 nan 0.000 0.446 324 N N 0.563 119.098 118.700 -0.274 0.000 2.251 324 N HA 0.072 4.812 4.740 0.000 0.000 0.217 324 N C -0.511 174.876 175.510 -0.206 0.000 1.124 324 N CA 0.023 52.863 53.050 -0.350 0.000 0.843 324 N CB 0.875 38.982 38.487 -0.634 0.000 1.024 324 N HN 0.076 nan 8.380 nan 0.000 0.501 325 S N 0.000 115.663 115.700 -0.062 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.227 58.200 0.045 0.000 1.107 325 S CB 0.000 63.333 63.200 0.221 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517