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 3lw8_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAAIRKKLVI VGDGACGKTC LLIVFSKDQF PEVYVPTVFE NYVADIEVDG DATA SEQUENCE KQVELALWDT AGQEDYDRLR PLSYPDTDVI LMCFSIDSPD SLENIPEKWT DATA SEQUENCE PEVKHFCPNV PIILVGNKKD LRNDEHTRRE LAKMKQEPVK PEEGRDMANR DATA SEQUENCE IGAFGYMECS AKTKDGVREV FEMATRAALQ A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 A N 2.238 125.063 122.820 0.009 0.000 2.540 2 A HA 0.631 4.963 4.320 0.019 0.000 0.239 2 A C 0.524 178.116 177.584 0.012 0.000 1.061 2 A CA 0.642 52.685 52.037 0.010 0.000 0.758 2 A CB -0.316 18.691 19.000 0.011 0.000 0.991 2 A HN 1.210 nan 8.150 nan 0.000 0.502 3 A N 2.751 125.579 122.820 0.012 0.000 2.511 3 A HA 0.460 4.791 4.320 0.019 0.000 0.242 3 A C 0.192 177.788 177.584 0.020 0.000 1.069 3 A CA -0.075 51.971 52.037 0.015 0.000 0.763 3 A CB -0.236 18.772 19.000 0.014 0.000 1.001 3 A HN 0.736 nan 8.150 nan 0.000 0.498 4 I N 3.287 123.871 120.570 0.023 0.000 2.301 4 I HA 0.244 4.426 4.170 0.019 0.000 0.292 4 I C 0.383 176.521 176.117 0.035 0.000 1.046 4 I CA 0.102 61.418 61.300 0.027 0.000 1.282 4 I CB 0.543 38.559 38.000 0.026 0.000 1.409 4 I HN 0.647 nan 8.210 nan 0.000 0.484 5 R N 6.174 126.697 120.500 0.038 0.000 2.437 5 R HA 0.575 4.926 4.340 0.019 0.000 0.310 5 R C -0.895 175.438 176.300 0.054 0.000 0.955 5 R CA -1.017 55.115 56.100 0.052 0.000 0.851 5 R CB 2.061 32.393 30.300 0.054 0.000 1.161 5 R HN 0.347 nan 8.270 nan 0.000 0.446 6 K N 2.288 122.731 120.400 0.071 0.000 2.422 6 K HA 0.288 4.620 4.320 0.019 0.000 0.251 6 K C -0.945 175.712 176.600 0.096 0.000 0.933 6 K CA -0.830 55.493 56.287 0.060 0.000 0.798 6 K CB 2.698 35.224 32.500 0.044 0.000 1.238 6 K HN 0.408 nan 8.250 nan 0.000 0.428 7 K N 3.329 123.763 120.400 0.057 0.000 2.240 7 K HA 0.376 4.707 4.320 0.019 0.000 0.271 7 K C -0.917 175.693 176.600 0.018 0.000 1.018 7 K CA -0.568 55.752 56.287 0.055 0.000 0.874 7 K CB 0.836 33.275 32.500 -0.103 0.000 1.098 7 K HN 0.570 nan 8.250 nan 0.000 0.458 8 L N 5.156 126.454 121.223 0.124 0.000 2.307 8 L HA 0.529 4.880 4.340 0.019 0.000 0.284 8 L C -1.461 175.485 176.870 0.127 0.000 1.023 8 L CA -0.795 54.106 54.840 0.103 0.000 0.810 8 L CB 1.598 43.755 42.059 0.164 0.000 1.231 8 L HN 0.444 nan 8.230 nan 0.000 0.423 9 V N 6.378 126.326 119.914 0.057 0.000 2.540 9 V HA 0.437 4.569 4.120 0.019 0.000 0.302 9 V C -0.243 175.893 176.094 0.071 0.000 1.035 9 V CA -0.517 61.842 62.300 0.098 0.000 0.873 9 V CB 1.863 33.732 31.823 0.077 0.000 0.992 9 V HN 0.677 nan 8.190 nan 0.000 0.428 10 I N 4.798 125.407 120.570 0.065 0.000 2.377 10 I HA 0.739 4.920 4.170 0.019 0.000 0.293 10 I C -1.014 175.062 176.117 -0.068 0.000 0.987 10 I CA -0.283 61.003 61.300 -0.024 0.000 1.185 10 I CB 1.573 39.548 38.000 -0.042 0.000 1.341 10 I HN 0.427 nan 8.210 nan 0.000 0.455 11 V N 5.928 125.743 119.914 -0.164 0.000 3.078 11 V HA 0.992 5.124 4.120 0.019 0.000 0.311 11 V C -0.064 175.635 176.094 -0.659 0.000 1.138 11 V CA 0.012 62.103 62.300 -0.348 0.000 1.007 11 V CB 1.990 33.716 31.823 -0.162 0.000 1.045 11 V HN 1.028 nan 8.190 nan 0.000 0.432 12 G N 1.945 109.997 108.800 -1.247 0.000 2.353 12 G HA2 0.269 4.241 3.960 0.019 0.000 0.308 12 G HA3 0.269 4.241 3.960 0.019 0.000 0.308 12 G C -1.723 172.837 174.900 -0.567 0.000 1.418 12 G CA -0.955 43.415 45.100 -1.217 0.000 0.966 12 G HN 0.604 nan 8.290 nan 0.000 0.638 13 D N 0.024 120.428 120.400 0.007 0.000 2.515 13 D HA 0.417 5.068 4.640 0.019 0.000 0.232 13 D C 1.372 177.762 176.300 0.150 0.000 1.157 13 D CA 1.422 55.608 54.000 0.309 0.000 0.871 13 D CB 0.553 41.540 40.800 0.312 0.000 1.200 13 D HN 0.824 nan 8.370 nan 0.000 0.466 14 G N 0.312 109.228 108.800 0.194 0.000 2.414 14 G HA2 0.330 4.302 3.960 0.019 0.000 0.236 14 G HA3 0.330 4.302 3.960 0.019 0.000 0.236 14 G C 0.786 175.744 174.900 0.097 0.000 1.293 14 G CA 0.176 45.356 45.100 0.133 0.000 0.869 14 G HN 0.989 nan 8.290 nan 0.000 0.556 15 A N -0.111 122.746 122.820 0.061 0.000 3.021 15 A HA -0.274 4.057 4.320 0.019 0.000 0.257 15 A C 1.874 179.483 177.584 0.042 0.000 1.277 15 A CA 1.898 53.965 52.037 0.050 0.000 1.012 15 A CB -2.191 16.847 19.000 0.063 0.000 1.147 15 A HN 2.372 nan 8.150 nan 0.000 0.861 16 C N -2.258 117.058 119.300 0.028 0.000 2.697 16 C HA 0.585 5.056 4.460 0.019 0.000 0.267 16 C C 1.985 176.957 174.990 -0.030 0.000 1.278 16 C CA 0.782 59.806 59.018 0.011 0.000 1.708 16 C CB -0.674 27.079 27.740 0.022 0.000 1.860 16 C HN 2.597 nan 8.230 nan 0.000 0.589 17 G N 0.880 109.663 108.800 -0.027 0.000 2.151 17 G HA2 -0.166 3.806 3.960 0.019 0.000 0.140 17 G HA3 -0.166 3.806 3.960 0.019 0.000 0.140 17 G C 0.716 175.584 174.900 -0.053 0.000 1.020 17 G CA 0.230 45.316 45.100 -0.023 0.000 0.688 17 G HN 0.532 nan 8.290 nan 0.000 0.500 18 K N -0.050 120.301 120.400 -0.082 0.000 2.002 18 K HA -0.044 4.288 4.320 0.019 0.000 0.209 18 K C 2.529 179.037 176.600 -0.154 0.000 1.048 18 K CA 1.903 58.123 56.287 -0.113 0.000 0.930 18 K CB -0.388 32.037 32.500 -0.124 0.000 0.714 18 K HN 0.273 nan 8.250 nan 0.000 0.438 19 T N 1.141 115.599 114.554 -0.161 0.000 2.746 19 T HA -0.161 4.201 4.350 0.019 0.000 0.267 19 T C 2.219 176.778 174.700 -0.236 0.000 1.039 19 T CA 1.236 63.192 62.100 -0.240 0.000 1.142 19 T CB -0.493 68.286 68.868 -0.148 0.000 0.866 19 T HN 0.290 nan 8.240 nan 0.000 0.444 20 C N 0.938 120.152 119.300 -0.143 0.000 2.425 20 C HA 0.035 4.506 4.460 0.019 0.000 0.277 20 C C 2.622 177.589 174.990 -0.038 0.000 1.280 20 C CA 0.151 59.103 59.018 -0.111 0.000 1.744 20 C CB -1.355 26.389 27.740 0.007 0.000 1.989 20 C HN 0.470 nan 8.230 nan 0.000 0.491 21 L N 0.672 121.881 121.223 -0.023 0.000 2.017 21 L HA -0.100 4.251 4.340 0.019 0.000 0.208 21 L C 2.313 179.191 176.870 0.013 0.000 1.073 21 L CA 1.870 56.736 54.840 0.043 0.000 0.745 21 L CB -0.734 41.356 42.059 0.053 0.000 0.894 21 L HN 0.305 nan 8.230 nan 0.000 0.432 22 L N -1.117 120.005 121.223 -0.168 0.000 2.083 22 L HA -0.242 4.109 4.340 0.019 0.000 0.209 22 L C 2.533 179.202 176.870 -0.335 0.000 1.083 22 L CA 1.445 56.056 54.840 -0.382 0.000 0.752 22 L CB -0.522 40.898 42.059 -1.065 0.000 0.899 22 L HN 0.293 nan 8.230 nan 0.000 0.433 23 I N -0.889 119.520 120.570 -0.267 0.000 2.226 23 I HA -0.251 3.931 4.170 0.019 0.000 0.245 23 I C 2.434 178.497 176.117 -0.090 0.000 1.100 23 I CA 1.015 62.262 61.300 -0.089 0.000 1.374 23 I CB -0.202 37.743 38.000 -0.091 0.000 1.057 23 I HN 0.010 nan 8.210 nan 0.000 0.413 24 V N 0.520 120.410 119.914 -0.040 0.000 2.358 24 V HA -0.288 3.843 4.120 0.019 0.000 0.246 24 V C 2.252 178.333 176.094 -0.021 0.000 1.047 24 V CA 1.788 64.097 62.300 0.014 0.000 1.035 24 V CB -0.678 31.213 31.823 0.114 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 F N 2.150 121.958 119.950 -0.237 0.000 2.134 25 F HA -0.189 4.350 4.527 0.020 0.000 0.299 25 F C 2.616 178.215 175.800 -0.334 0.000 1.097 25 F CA 1.842 59.605 58.000 -0.395 0.000 1.264 25 F CB -0.446 37.947 39.000 -1.012 0.000 1.001 25 F HN 0.255 nan 8.300 nan 0.000 0.479 26 S N -1.235 114.176 115.700 -0.482 0.000 2.446 26 S HA 0.036 4.517 4.470 0.019 0.000 0.225 26 S C 1.629 175.943 174.600 -0.478 0.000 1.016 26 S CA 0.410 58.203 58.200 -0.678 0.000 0.943 26 S CB -0.131 62.488 63.200 -0.968 0.000 0.786 26 S HN 0.335 nan 8.310 nan 0.000 0.508 27 K N 0.243 120.463 120.400 -0.300 0.000 2.450 27 K HA 0.171 4.502 4.320 0.019 0.000 0.206 27 K C -0.258 176.270 176.600 -0.121 0.000 1.148 27 K CA 0.704 56.882 56.287 -0.182 0.000 1.014 27 K CB 0.291 32.708 32.500 -0.138 0.000 0.966 27 K HN 0.282 nan 8.250 nan 0.000 0.566 28 D N 1.994 122.323 120.400 -0.120 0.000 2.870 28 D HA -0.180 4.471 4.640 0.019 0.000 0.228 28 D C -0.659 175.632 176.300 -0.015 0.000 1.147 28 D CA 1.009 54.971 54.000 -0.062 0.000 0.757 28 D CB -0.772 39.986 40.800 -0.071 0.000 1.091 28 D HN 0.300 nan 8.370 nan 0.000 0.429 29 Q N 0.172 119.972 119.800 -0.001 0.000 2.313 29 Q HA 0.246 4.598 4.340 0.019 0.000 0.255 29 Q C -1.280 174.759 176.000 0.064 0.000 0.944 29 Q CA -0.829 54.996 55.803 0.037 0.000 0.881 29 Q CB 0.586 29.329 28.738 0.008 0.000 1.375 29 Q HN 0.122 nan 8.270 nan 0.000 0.422 30 F N 6.519 126.456 119.950 -0.022 0.000 2.543 30 F HA 0.283 4.822 4.527 0.019 0.000 0.375 30 F C -1.821 173.969 175.800 -0.017 0.000 1.075 30 F CA -1.359 56.628 58.000 -0.022 0.000 1.225 30 F CB 0.819 39.808 39.000 -0.018 0.000 1.099 30 F HN 0.316 nan 8.300 nan 0.000 0.561 31 P HA 0.055 nan 4.420 nan 0.000 0.271 31 P C -0.086 176.993 177.300 -0.368 0.000 1.380 31 P CA 0.143 62.996 63.100 -0.410 0.000 0.992 31 P CB 1.030 32.474 31.700 -0.427 0.000 1.230 32 E N 2.096 122.254 120.200 -0.071 0.000 2.076 32 E HA -0.046 4.315 4.350 0.019 0.000 0.190 32 E C 1.664 178.295 176.600 0.051 0.000 0.979 32 E CA 0.988 57.432 56.400 0.072 0.000 0.807 32 E CB -0.178 29.600 29.700 0.129 0.000 0.761 32 E HN 0.133 nan 8.360 nan 0.000 0.454 33 V N -0.371 119.571 119.914 0.046 0.000 2.331 33 V HA -0.113 4.019 4.120 0.019 0.000 0.242 33 V C 0.627 176.796 176.094 0.125 0.000 1.034 33 V CA 1.111 63.457 62.300 0.076 0.000 1.027 33 V CB -0.128 31.737 31.823 0.070 0.000 0.667 33 V HN 0.162 nan 8.190 nan 0.000 0.457 34 Y N -0.694 119.572 120.300 -0.056 0.000 2.386 34 Y HA 0.607 5.170 4.550 0.021 0.000 0.334 34 Y C -0.725 175.118 175.900 -0.096 0.000 1.002 34 Y CA -1.327 56.737 58.100 -0.060 0.000 1.068 34 Y CB 1.955 40.389 38.460 -0.043 0.000 1.203 34 Y HN -0.146 nan 8.280 nan 0.000 0.443 35 V N 9.442 129.003 119.914 -0.589 0.000 2.348 35 V HA 0.525 4.656 4.120 0.019 0.000 0.270 35 V C -2.384 173.169 176.094 -0.902 0.000 1.037 35 V CA -2.250 59.702 62.300 -0.581 0.000 0.872 35 V CB 0.492 32.083 31.823 -0.387 0.000 1.002 35 V HN 0.733 nan 8.190 nan 0.000 0.464 36 P HA 0.120 nan 4.420 nan 0.000 0.265 36 P C 0.956 178.111 177.300 -0.241 0.000 1.187 36 P CA 0.276 63.156 63.100 -0.367 0.000 0.766 36 P CB 0.560 32.219 31.700 -0.068 0.000 0.820 37 T N 0.283 114.762 114.554 -0.124 0.000 2.857 37 T HA 0.005 4.367 4.350 0.019 0.000 0.266 37 T C 0.737 175.421 174.700 -0.027 0.000 1.048 37 T CA 0.956 63.019 62.100 -0.062 0.000 1.139 37 T CB 0.042 68.906 68.868 -0.007 0.000 0.874 37 T HN 0.172 nan 8.240 nan 0.000 0.455 38 V N 2.296 122.208 119.914 -0.003 0.000 2.326 38 V HA 0.410 4.541 4.120 0.019 0.000 0.281 38 V C -0.890 175.225 176.094 0.035 0.000 1.015 38 V CA -1.129 61.176 62.300 0.008 0.000 0.823 38 V CB 0.690 32.503 31.823 -0.017 0.000 1.009 38 V HN 0.314 nan 8.190 nan 0.000 0.436 39 F N 4.904 124.810 119.950 -0.073 0.000 2.390 39 F HA 0.452 4.992 4.527 0.022 0.000 0.361 39 F C 0.814 176.575 175.800 -0.064 0.000 1.124 39 F CA -0.226 57.733 58.000 -0.068 0.000 1.149 39 F CB 0.564 39.525 39.000 -0.066 0.000 1.160 39 F HN 0.475 nan 8.300 nan 0.000 0.501 40 E N 4.012 123.953 120.200 -0.431 0.000 2.373 40 E HA 0.066 4.427 4.350 0.019 0.000 0.263 40 E C -0.240 176.126 176.600 -0.389 0.000 1.073 40 E CA -0.536 55.671 56.400 -0.322 0.000 0.894 40 E CB 0.390 29.923 29.700 -0.278 0.000 1.008 40 E HN 0.545 nan 8.360 nan 0.000 0.420 41 N N 1.347 119.875 118.700 -0.287 0.000 2.293 41 N HA -0.089 4.662 4.740 0.019 0.000 0.253 41 N C -0.734 174.677 175.510 -0.164 0.000 1.248 41 N CA 0.755 53.629 53.050 -0.292 0.000 0.845 41 N CB -0.037 38.047 38.487 -0.673 0.000 1.073 41 N HN 0.423 nan 8.380 nan 0.000 0.464 42 Y N 0.777 120.999 120.300 -0.129 0.000 2.396 42 Y HA 0.384 4.946 4.550 0.020 0.000 0.332 42 Y C -1.121 174.797 175.900 0.031 0.000 1.034 42 Y CA -0.879 57.167 58.100 -0.090 0.000 1.057 42 Y CB 1.142 39.552 38.460 -0.083 0.000 1.220 42 Y HN 0.210 nan 8.280 nan 0.000 0.440 43 V N 6.141 125.839 119.914 -0.360 0.000 2.406 43 V HA 0.716 4.847 4.120 0.019 0.000 0.272 43 V C 0.063 176.019 176.094 -0.230 0.000 1.043 43 V CA -0.262 61.940 62.300 -0.164 0.000 0.915 43 V CB 0.796 32.532 31.823 -0.145 0.000 0.988 43 V HN 0.867 nan 8.190 nan 0.000 0.466 44 A N 4.138 127.032 122.820 0.123 0.000 2.317 44 A HA 0.588 4.919 4.320 0.019 0.000 0.327 44 A C -0.283 177.354 177.584 0.090 0.000 1.178 44 A CA -0.742 51.382 52.037 0.145 0.000 0.817 44 A CB 0.485 19.613 19.000 0.214 0.000 1.189 44 A HN 0.786 nan 8.150 nan 0.000 0.489 45 D N 1.875 122.294 120.400 0.033 0.000 2.317 45 D HA 0.359 5.010 4.640 0.019 0.000 0.252 45 D C -0.718 175.624 176.300 0.071 0.000 1.174 45 D CA 0.709 54.733 54.000 0.041 0.000 0.866 45 D CB 1.616 42.420 40.800 0.008 0.000 1.127 45 D HN 0.494 nan 8.370 nan 0.000 0.467 46 I N 0.877 121.513 120.570 0.110 0.000 2.769 46 I HA 0.192 4.373 4.170 0.019 0.000 0.298 46 I C -1.045 175.133 176.117 0.102 0.000 1.128 46 I CA -0.691 60.693 61.300 0.140 0.000 1.031 46 I CB 2.677 40.830 38.000 0.255 0.000 1.235 46 I HN 0.118 nan 8.210 nan 0.000 0.423 47 E N 6.842 127.097 120.200 0.091 0.000 2.176 47 E HA 0.511 4.872 4.350 0.019 0.000 0.267 47 E C -1.805 174.838 176.600 0.071 0.000 0.893 47 E CA -0.561 55.879 56.400 0.068 0.000 0.761 47 E CB 2.045 31.776 29.700 0.051 0.000 1.133 47 E HN 0.450 nan 8.360 nan 0.000 0.409 48 V N 0.802 120.753 119.914 0.061 0.000 2.709 48 V HA 0.436 4.568 4.120 0.019 0.000 0.308 48 V C -0.471 175.649 176.094 0.045 0.000 1.062 48 V CA -0.910 61.423 62.300 0.055 0.000 0.901 48 V CB 1.720 33.575 31.823 0.054 0.000 1.003 48 V HN 0.698 nan 8.190 nan 0.000 0.425 49 D N 3.020 123.446 120.400 0.042 0.000 2.708 49 D HA -0.153 4.498 4.640 0.019 0.000 0.236 49 D C 1.329 177.648 176.300 0.032 0.000 1.146 49 D CA 2.061 56.083 54.000 0.037 0.000 0.662 49 D CB -1.362 39.461 40.800 0.038 0.000 1.059 49 D HN 2.111 nan 8.370 nan 0.000 0.428 50 G N -0.511 108.308 108.800 0.032 0.000 2.168 50 G HA2 -0.372 3.599 3.960 0.019 0.000 0.257 50 G HA3 -0.372 3.599 3.960 0.019 0.000 0.257 50 G C 0.112 175.028 174.900 0.027 0.000 0.997 50 G CA 0.781 45.897 45.100 0.028 0.000 0.708 50 G HN 0.512 nan 8.290 nan 0.000 0.520 51 K N -0.022 120.397 120.400 0.031 0.000 2.358 51 K HA 0.458 4.790 4.320 0.019 0.000 0.260 51 K C -0.242 176.380 176.600 0.035 0.000 0.956 51 K CA -0.866 55.439 56.287 0.030 0.000 0.834 51 K CB 1.622 34.140 32.500 0.029 0.000 1.102 51 K HN 0.102 nan 8.250 nan 0.000 0.431 52 Q N 1.902 121.721 119.800 0.032 0.000 2.286 52 Q HA 0.172 4.523 4.340 0.019 0.000 0.267 52 Q C -0.830 175.194 176.000 0.040 0.000 1.028 52 Q CA 0.094 55.918 55.803 0.035 0.000 0.901 52 Q CB 0.952 29.706 28.738 0.027 0.000 1.183 52 Q HN 0.316 nan 8.270 nan 0.000 0.392 53 V N 3.547 123.492 119.914 0.053 0.000 2.604 53 V HA 0.304 4.436 4.120 0.019 0.000 0.305 53 V C -0.470 175.666 176.094 0.070 0.000 1.043 53 V CA -0.907 61.429 62.300 0.060 0.000 0.888 53 V CB 2.053 33.918 31.823 0.069 0.000 0.995 53 V HN 0.719 nan 8.190 nan 0.000 0.429 54 E N 3.792 124.030 120.200 0.063 0.000 2.044 54 E HA 0.343 4.704 4.350 0.019 0.000 0.282 54 E C -0.957 175.707 176.600 0.105 0.000 1.031 54 E CA -0.604 55.837 56.400 0.067 0.000 0.824 54 E CB 1.636 31.360 29.700 0.040 0.000 1.076 54 E HN 0.402 nan 8.360 nan 0.000 0.395 55 L N 3.211 124.525 121.223 0.151 0.000 2.264 55 L HA 0.361 4.712 4.340 0.019 0.000 0.287 55 L C -0.457 176.565 176.870 0.254 0.000 1.039 55 L CA -0.384 54.580 54.840 0.207 0.000 0.829 55 L CB 0.683 42.901 42.059 0.266 0.000 1.211 55 L HN 0.504 nan 8.230 nan 0.000 0.427 56 A N 6.525 129.501 122.820 0.260 0.000 2.362 56 A HA 0.545 4.877 4.320 0.019 0.000 0.276 56 A C -0.515 177.356 177.584 0.478 0.000 1.153 56 A CA -0.339 51.898 52.037 0.334 0.000 0.813 56 A CB -0.148 19.096 19.000 0.408 0.000 1.081 56 A HN 0.733 nan 8.150 nan 0.000 0.507 57 L N 2.569 124.068 121.223 0.461 0.000 2.272 57 L HA 0.407 4.759 4.340 0.019 0.000 0.289 57 L C -1.198 175.971 176.870 0.499 0.000 1.032 57 L CA -0.328 54.817 54.840 0.509 0.000 0.810 57 L CB 0.959 43.329 42.059 0.519 0.000 1.205 57 L HN 0.744 nan 8.230 nan 0.000 0.422 58 W N 2.271 123.690 121.300 0.198 0.000 2.411 58 W HA 0.335 5.006 4.660 0.018 0.000 0.317 58 W C 0.073 176.654 176.519 0.104 0.000 1.030 58 W CA -0.697 56.742 57.345 0.156 0.000 1.239 58 W CB 1.043 30.559 29.460 0.093 0.000 1.304 58 W HN 0.321 nan 8.180 nan 0.000 0.437 59 D N 1.605 122.180 120.400 0.292 0.000 2.339 59 D HA 0.424 5.075 4.640 0.019 0.000 0.245 59 D C 0.157 176.525 176.300 0.112 0.000 1.115 59 D CA 0.455 54.537 54.000 0.137 0.000 0.917 59 D CB 1.251 42.126 40.800 0.125 0.000 1.192 59 D HN 0.326 nan 8.370 nan 0.000 0.428 60 T N -1.254 113.322 114.554 0.037 0.000 2.901 60 T HA 0.742 5.104 4.350 0.019 0.000 0.293 60 T C -0.684 174.012 174.700 -0.007 0.000 1.084 60 T CA -1.069 61.039 62.100 0.014 0.000 1.008 60 T CB 1.428 70.295 68.868 -0.001 0.000 1.170 60 T HN 0.323 nan 8.240 nan 0.000 0.509 61 A N 0.550 123.369 122.820 -0.002 0.000 2.279 61 A HA 0.650 4.982 4.320 0.019 0.000 0.306 61 A C 1.306 179.020 177.584 0.217 0.000 1.300 61 A CA -0.250 51.798 52.037 0.019 0.000 0.925 61 A CB -0.250 18.625 19.000 -0.208 0.000 1.152 61 A HN 1.232 nan 8.150 nan 0.000 0.544 62 G N 1.760 110.703 108.800 0.239 0.000 2.777 62 G HA2 0.201 4.173 3.960 0.019 0.000 0.211 62 G HA3 0.201 4.173 3.960 0.019 0.000 0.211 62 G C 0.589 175.788 174.900 0.498 0.000 1.149 62 G CA 0.105 45.454 45.100 0.415 0.000 0.785 62 G HN 0.712 nan 8.290 nan 0.000 0.536 63 Q N 0.185 120.238 119.800 0.421 0.000 2.417 63 Q HA 0.236 4.587 4.340 0.019 0.000 0.241 63 Q C 1.355 177.435 176.000 0.134 0.000 1.008 63 Q CA -0.309 55.661 55.803 0.279 0.000 0.901 63 Q CB 1.110 30.004 28.738 0.260 0.000 1.259 63 Q HN 0.151 nan 8.270 nan 0.000 0.489 64 E N 1.498 121.704 120.200 0.010 0.000 2.130 64 E HA -0.301 4.060 4.350 0.019 0.000 0.196 64 E C 0.337 176.834 176.600 -0.172 0.000 0.998 64 E CA 1.372 57.737 56.400 -0.059 0.000 0.806 64 E CB 0.173 29.836 29.700 -0.062 0.000 0.738 64 E HN 0.628 nan 8.360 nan 0.000 0.459 65 D N -0.611 119.544 120.400 -0.409 0.000 2.311 65 D HA -0.182 4.470 4.640 0.019 0.000 0.212 65 D C 0.605 176.518 176.300 -0.645 0.000 0.972 65 D CA 0.957 54.557 54.000 -0.666 0.000 0.887 65 D CB -0.091 40.058 40.800 -1.085 0.000 0.915 65 D HN 0.403 nan 8.370 nan 0.000 0.497 66 Y N -0.229 120.102 120.300 0.052 0.000 2.612 66 Y HA 0.170 4.731 4.550 0.017 0.000 0.250 66 Y C 1.315 177.246 175.900 0.053 0.000 1.175 66 Y CA -0.775 57.355 58.100 0.051 0.000 1.205 66 Y CB 0.274 38.770 38.460 0.061 0.000 1.201 66 Y HN -0.242 nan 8.280 nan 0.000 0.532 67 D N 0.750 121.214 120.400 0.106 0.000 2.149 67 D HA -0.151 4.501 4.640 0.019 0.000 0.198 67 D C 1.916 178.265 176.300 0.082 0.000 0.990 67 D CA 1.328 55.380 54.000 0.087 0.000 0.839 67 D CB 0.069 40.883 40.800 0.023 0.000 0.948 67 D HN 0.318 nan 8.370 nan 0.000 0.460 68 R N -0.198 120.342 120.500 0.066 0.000 2.148 68 R HA 0.079 4.431 4.340 0.019 0.000 0.223 68 R C 2.234 178.557 176.300 0.038 0.000 1.088 68 R CA 0.411 56.543 56.100 0.054 0.000 0.985 68 R CB -0.039 30.288 30.300 0.045 0.000 0.880 68 R HN 0.275 nan 8.270 nan 0.000 0.451 69 L N -0.358 120.896 121.223 0.051 0.000 2.354 69 L HA 0.088 4.439 4.340 0.019 0.000 0.212 69 L C 2.597 179.439 176.870 -0.047 0.000 1.091 69 L CA 0.249 55.100 54.840 0.018 0.000 0.828 69 L CB -0.260 41.831 42.059 0.053 0.000 0.973 69 L HN 0.067 nan 8.230 nan 0.000 0.461 70 R N 1.025 121.504 120.500 -0.034 0.000 2.117 70 R HA -0.168 4.184 4.340 0.019 0.000 0.243 70 R C -0.590 175.464 176.300 -0.411 0.000 1.143 70 R CA 1.570 57.590 56.100 -0.133 0.000 0.968 70 R CB -0.938 29.366 30.300 0.007 0.000 0.863 70 R HN 0.232 nan 8.270 nan 0.000 0.444 71 P HA -0.110 nan 4.420 nan 0.000 0.222 71 P C 0.722 177.745 177.300 -0.462 0.000 1.147 71 P CA 1.070 63.773 63.100 -0.662 0.000 0.790 71 P CB -0.010 31.107 31.700 -0.972 0.000 0.780 72 L N -0.817 120.241 121.223 -0.275 0.000 2.622 72 L HA -0.033 4.318 4.340 0.019 0.000 0.233 72 L C 1.996 178.794 176.870 -0.120 0.000 1.156 72 L CA 1.051 55.807 54.840 -0.140 0.000 0.866 72 L CB -0.742 41.282 42.059 -0.059 0.000 0.980 72 L HN 0.108 nan 8.230 nan 0.000 0.448 73 S N -2.305 113.251 115.700 -0.240 0.000 2.524 73 S HA -0.028 4.454 4.470 0.019 0.000 0.216 73 S C 1.618 176.041 174.600 -0.296 0.000 0.987 73 S CA -0.063 58.025 58.200 -0.186 0.000 0.909 73 S CB -0.212 62.914 63.200 -0.123 0.000 0.781 73 S HN 0.311 nan 8.310 nan 0.000 0.521 74 Y N 2.265 122.464 120.300 -0.168 0.000 2.457 74 Y HA 0.328 4.888 4.550 0.017 0.000 0.292 74 Y C -1.862 173.936 175.900 -0.169 0.000 1.125 74 Y CA -1.801 56.205 58.100 -0.157 0.000 1.254 74 Y CB -1.918 36.498 38.460 -0.073 0.000 1.012 74 Y HN 0.258 nan 8.280 nan 0.000 0.555 75 P HA -0.014 nan 4.420 nan 0.000 0.265 75 P C -0.039 177.198 177.300 -0.106 0.000 1.193 75 P CA 0.925 64.006 63.100 -0.032 0.000 0.765 75 P CB 0.285 31.970 31.700 -0.026 0.000 0.823 76 D N -0.537 119.825 120.400 -0.064 0.000 2.870 76 D HA -0.121 4.530 4.640 0.019 0.000 0.228 76 D C -0.507 175.723 176.300 -0.116 0.000 1.147 76 D CA 1.040 54.995 54.000 -0.074 0.000 0.757 76 D CB -1.820 38.943 40.800 -0.061 0.000 1.091 76 D HN 0.334 nan 8.370 nan 0.000 0.429 77 T N 0.544 115.029 114.554 -0.115 0.000 2.869 77 T HA 0.141 4.502 4.350 0.019 0.000 0.295 77 T C 1.223 175.877 174.700 -0.077 0.000 0.987 77 T CA -0.287 61.738 62.100 -0.126 0.000 1.109 77 T CB 1.509 70.327 68.868 -0.083 0.000 0.932 77 T HN -0.028 nan 8.240 nan 0.000 0.518 78 D N 0.924 121.283 120.400 -0.069 0.000 2.379 78 D HA 0.174 4.826 4.640 0.019 0.000 0.218 78 D C 0.360 176.618 176.300 -0.069 0.000 1.006 78 D CA 0.513 54.481 54.000 -0.054 0.000 0.893 78 D CB 0.768 41.547 40.800 -0.035 0.000 1.019 78 D HN 0.275 nan 8.370 nan 0.000 0.503 79 V N 1.097 120.971 119.914 -0.068 0.000 3.048 79 V HA 0.311 4.442 4.120 0.019 0.000 0.303 79 V C -1.907 174.148 176.094 -0.065 0.000 1.214 79 V CA -0.792 61.455 62.300 -0.088 0.000 0.984 79 V CB 2.786 34.532 31.823 -0.129 0.000 1.054 79 V HN -0.160 nan 8.190 nan 0.000 0.430 80 I N 6.275 126.806 120.570 -0.064 0.000 2.378 80 I HA 0.425 4.606 4.170 0.019 0.000 0.291 80 I C -0.368 175.705 176.117 -0.075 0.000 0.992 80 I CA -0.464 60.813 61.300 -0.039 0.000 1.154 80 I CB 1.707 39.699 38.000 -0.013 0.000 1.315 80 I HN 0.477 nan 8.210 nan 0.000 0.448 81 L N 6.771 127.935 121.223 -0.098 0.000 2.255 81 L HA 0.432 4.783 4.340 0.019 0.000 0.289 81 L C 0.070 176.871 176.870 -0.115 0.000 1.046 81 L CA -0.113 54.634 54.840 -0.155 0.000 0.816 81 L CB 1.081 42.988 42.059 -0.253 0.000 1.197 81 L HN 0.512 nan 8.230 nan 0.000 0.427 82 M N 4.150 123.706 119.600 -0.075 0.000 2.061 82 M HA 0.348 4.839 4.480 0.019 0.000 0.346 82 M C -1.092 175.184 176.300 -0.041 0.000 1.112 82 M CA -0.249 55.017 55.300 -0.057 0.000 1.021 82 M CB 0.758 33.384 32.600 0.042 0.000 1.530 82 M HN 0.606 nan 8.290 nan 0.000 0.437 83 C N 5.575 124.798 119.300 -0.129 0.000 2.391 83 C HA 0.792 5.264 4.460 0.019 0.000 0.339 83 C C -0.328 174.678 174.990 0.026 0.000 1.205 83 C CA -0.663 58.288 59.018 -0.112 0.000 1.937 83 C CB 0.592 28.219 27.740 -0.188 0.000 2.341 83 C HN 0.875 nan 8.230 nan 0.000 0.516 84 F N -0.049 119.884 119.950 -0.028 0.000 2.640 84 F HA 0.774 5.305 4.527 0.007 0.000 0.324 84 F C -0.278 175.532 175.800 0.017 0.000 1.077 84 F CA -0.792 57.218 58.000 0.016 0.000 0.965 84 F CB 1.061 40.101 39.000 0.066 0.000 1.351 84 F HN 0.417 nan 8.300 nan 0.000 0.487 85 S N 1.178 116.921 115.700 0.071 0.000 2.480 85 S HA 0.445 4.926 4.470 0.019 0.000 0.286 85 S C 0.833 175.520 174.600 0.145 0.000 1.180 85 S CA -0.704 57.488 58.200 -0.013 0.000 1.075 85 S CB 0.618 63.847 63.200 0.048 0.000 0.996 85 S HN 0.736 nan 8.310 nan 0.000 0.487 86 I N 2.685 123.272 120.570 0.029 0.000 2.567 86 I HA -0.124 4.058 4.170 0.019 0.000 0.257 86 I C 1.678 177.883 176.117 0.146 0.000 1.184 86 I CA 1.145 62.543 61.300 0.163 0.000 1.451 86 I CB -0.085 37.962 38.000 0.078 0.000 1.089 86 I HN 0.728 nan 8.210 nan 0.000 0.441 87 D N -0.542 119.917 120.400 0.097 0.000 2.325 87 D HA -0.030 4.621 4.640 0.019 0.000 0.225 87 D C 0.527 176.881 176.300 0.090 0.000 1.096 87 D CA 0.209 54.257 54.000 0.080 0.000 0.844 87 D CB 0.252 41.087 40.800 0.059 0.000 0.925 87 D HN 0.096 nan 8.370 nan 0.000 0.513 88 S N 0.414 116.192 115.700 0.129 0.000 2.496 88 S HA 0.374 4.856 4.470 0.019 0.000 0.221 88 S C -2.219 172.463 174.600 0.138 0.000 1.260 88 S CA -1.067 57.206 58.200 0.123 0.000 1.181 88 S CB 1.588 64.865 63.200 0.127 0.000 1.136 88 S HN -0.288 nan 8.310 nan 0.000 0.467 89 P HA -0.133 nan 4.420 nan 0.000 0.217 89 P C 0.709 178.037 177.300 0.046 0.000 1.148 89 P CA 1.320 64.450 63.100 0.049 0.000 0.834 89 P CB 0.149 31.866 31.700 0.029 0.000 0.783 90 D N -1.229 119.210 120.400 0.065 0.000 2.117 90 D HA -0.117 4.534 4.640 0.019 0.000 0.198 90 D C 2.121 178.484 176.300 0.105 0.000 0.982 90 D CA 1.737 55.778 54.000 0.068 0.000 0.828 90 D CB -0.840 40.001 40.800 0.067 0.000 0.967 90 D HN 0.237 nan 8.370 nan 0.000 0.464 91 S N 0.359 116.149 115.700 0.149 0.000 2.399 91 S HA -0.133 4.348 4.470 0.019 0.000 0.231 91 S C 1.981 176.715 174.600 0.222 0.000 1.022 91 S CA 0.513 58.846 58.200 0.221 0.000 0.983 91 S CB -0.469 62.879 63.200 0.247 0.000 0.803 91 S HN 0.173 nan 8.310 nan 0.000 0.480 92 L N 2.131 123.419 121.223 0.108 0.000 2.027 92 L HA 0.091 4.442 4.340 0.019 0.000 0.206 92 L C 2.543 179.375 176.870 -0.065 0.000 1.074 92 L CA 2.319 57.069 54.840 -0.150 0.000 0.745 92 L CB -1.127 40.688 42.059 -0.407 0.000 0.898 92 L HN 0.352 nan 8.230 nan 0.000 0.433 93 E N -0.093 120.097 120.200 -0.016 0.000 2.209 93 E HA -0.243 4.118 4.350 0.019 0.000 0.196 93 E C 1.916 178.533 176.600 0.029 0.000 0.993 93 E CA 1.637 58.032 56.400 -0.008 0.000 0.819 93 E CB -0.432 29.265 29.700 -0.004 0.000 0.745 93 E HN 0.669 nan 8.360 nan 0.000 0.477 94 N N -0.616 118.139 118.700 0.092 0.000 2.512 94 N HA -0.090 4.661 4.740 0.019 0.000 0.183 94 N C 1.086 176.723 175.510 0.211 0.000 1.073 94 N CA 0.195 53.316 53.050 0.119 0.000 0.911 94 N CB 0.076 38.682 38.487 0.199 0.000 0.964 94 N HN 0.157 nan 8.380 nan 0.000 0.447 95 I N 1.786 122.499 120.570 0.239 0.000 2.099 95 I HA -0.178 4.004 4.170 0.019 0.000 0.239 95 I C -0.716 175.495 176.117 0.156 0.000 1.066 95 I CA 1.562 63.020 61.300 0.264 0.000 1.324 95 I CB -2.163 35.917 38.000 0.134 0.000 1.037 95 I HN 0.133 nan 8.210 nan 0.000 0.401 96 P HA -0.082 nan 4.420 nan 0.000 0.224 96 P C 1.447 178.746 177.300 -0.001 0.000 1.157 96 P CA 1.147 64.263 63.100 0.026 0.000 0.799 96 P CB 0.256 31.953 31.700 -0.004 0.000 0.809 97 E N 0.466 120.655 120.200 -0.017 0.000 2.112 97 E HA -0.094 4.268 4.350 0.019 0.000 0.190 97 E C 2.079 178.608 176.600 -0.118 0.000 0.979 97 E CA 1.221 57.587 56.400 -0.057 0.000 0.814 97 E CB -0.091 29.578 29.700 -0.052 0.000 0.762 97 E HN 0.112 nan 8.360 nan 0.000 0.460 98 K N -1.874 118.409 120.400 -0.195 0.000 2.418 98 K HA 0.055 4.386 4.320 0.019 0.000 0.208 98 K C 1.813 178.183 176.600 -0.383 0.000 1.261 98 K CA 0.185 56.224 56.287 -0.415 0.000 0.874 98 K CB -0.457 31.593 32.500 -0.750 0.000 1.451 98 K HN 0.072 nan 8.250 nan 0.000 0.466 99 W N 1.706 123.050 121.300 0.074 0.000 2.407 99 W HA -0.052 4.614 4.660 0.010 0.000 0.305 99 W C 2.180 178.739 176.519 0.067 0.000 1.196 99 W CA 1.247 58.647 57.345 0.092 0.000 1.311 99 W CB -0.471 29.050 29.460 0.101 0.000 1.135 99 W HN 0.099 nan 8.180 nan 0.000 0.514 100 T N 0.743 115.437 114.554 0.234 0.000 2.674 100 T HA -0.164 4.197 4.350 0.019 0.000 0.265 100 T C -0.642 174.104 174.700 0.077 0.000 1.039 100 T CA 1.826 64.007 62.100 0.135 0.000 1.150 100 T CB -1.752 67.172 68.868 0.093 0.000 0.864 100 T HN -0.045 nan 8.240 nan 0.000 0.427 101 P HA -0.067 nan 4.420 nan 0.000 0.215 101 P C 1.443 178.755 177.300 0.020 0.000 1.153 101 P CA 1.126 64.228 63.100 0.003 0.000 0.853 101 P CB -0.018 31.660 31.700 -0.036 0.000 0.788 102 E N -0.271 119.968 120.200 0.066 0.000 2.031 102 E HA -0.141 4.220 4.350 0.019 0.000 0.193 102 E C 1.865 178.567 176.600 0.169 0.000 0.994 102 E CA 1.221 57.729 56.400 0.179 0.000 0.800 102 E CB -0.480 29.391 29.700 0.285 0.000 0.752 102 E HN -0.103 nan 8.360 nan 0.000 0.447 103 V N 1.324 121.298 119.914 0.100 0.000 2.343 103 V HA -0.250 3.881 4.120 0.019 0.000 0.247 103 V C 2.243 178.288 176.094 -0.082 0.000 1.051 103 V CA 2.095 64.348 62.300 -0.080 0.000 1.036 103 V CB -0.391 31.439 31.823 0.011 0.000 0.654 103 V HN 0.249 nan 8.190 nan 0.000 0.451 104 K N -1.204 119.184 120.400 -0.021 0.000 2.288 104 K HA -0.135 4.196 4.320 0.019 0.000 0.201 104 K C 2.162 178.722 176.600 -0.066 0.000 1.048 104 K CA 0.879 57.144 56.287 -0.036 0.000 0.956 104 K CB -0.226 32.268 32.500 -0.010 0.000 0.746 104 K HN 0.599 nan 8.250 nan 0.000 0.461 105 H N -0.322 118.633 119.070 -0.190 0.000 2.343 105 H HA -0.048 4.519 4.556 0.019 0.000 0.303 105 H C 1.313 176.420 175.328 -0.369 0.000 1.068 105 H CA 1.521 57.369 56.048 -0.334 0.000 1.359 105 H CB 0.201 29.658 29.762 -0.509 0.000 1.402 105 H HN 0.096 nan 8.280 nan 0.000 0.515 106 F N -0.173 119.689 119.950 -0.147 0.000 2.569 106 F HA 0.121 4.658 4.527 0.017 0.000 0.295 106 F C 1.432 177.103 175.800 -0.214 0.000 1.115 106 F CA 0.184 58.076 58.000 -0.180 0.000 1.450 106 F CB 0.321 39.305 39.000 -0.026 0.000 1.107 106 F HN 0.086 nan 8.300 nan 0.000 0.563 107 C N 2.491 121.728 119.300 -0.106 0.000 3.276 107 C HA 0.355 4.826 4.460 0.019 0.000 0.226 107 C C -2.221 172.716 174.990 -0.087 0.000 1.502 107 C CA -1.682 57.273 59.018 -0.105 0.000 1.488 107 C CB -1.034 26.610 27.740 -0.160 0.000 2.014 107 C HN -0.027 nan 8.230 nan 0.000 0.492 108 P HA 0.160 nan 4.420 nan 0.000 0.271 108 P C 0.224 177.497 177.300 -0.045 0.000 1.216 108 P CA 0.920 63.978 63.100 -0.070 0.000 0.771 108 P CB 0.461 32.111 31.700 -0.084 0.000 0.864 109 N N -0.934 117.748 118.700 -0.029 0.000 2.850 109 N HA -0.100 4.652 4.740 0.019 0.000 0.249 109 N C -0.598 174.903 175.510 -0.013 0.000 1.060 109 N CA 0.584 53.626 53.050 -0.014 0.000 0.825 109 N CB -1.846 36.633 38.487 -0.014 0.000 1.132 109 N HN 0.233 nan 8.380 nan 0.000 0.564 110 V N 2.405 122.305 119.914 -0.024 0.000 2.407 110 V HA 0.328 4.459 4.120 0.019 0.000 0.278 110 V C -1.569 174.514 176.094 -0.018 0.000 1.037 110 V CA -1.216 61.065 62.300 -0.032 0.000 0.900 110 V CB 1.467 33.261 31.823 -0.049 0.000 0.983 110 V HN -0.031 nan 8.190 nan 0.000 0.459 111 P HA 0.225 nan 4.420 nan 0.000 0.265 111 P C -0.719 176.571 177.300 -0.018 0.000 1.193 111 P CA 0.210 63.307 63.100 -0.005 0.000 0.765 111 P CB 0.787 32.409 31.700 -0.130 0.000 0.823 112 I N 3.924 124.522 120.570 0.047 0.000 2.378 112 I HA 0.297 4.479 4.170 0.019 0.000 0.291 112 I C 0.286 176.450 176.117 0.079 0.000 0.992 112 I CA -0.934 60.391 61.300 0.042 0.000 1.154 112 I CB 1.433 39.470 38.000 0.062 0.000 1.315 112 I HN 0.088 nan 8.210 nan 0.000 0.448 113 I N 6.838 127.419 120.570 0.019 0.000 2.312 113 I HA 0.229 4.411 4.170 0.019 0.000 0.290 113 I C -0.214 175.924 176.117 0.035 0.000 1.008 113 I CA -0.744 60.575 61.300 0.031 0.000 1.226 113 I CB 1.208 39.161 38.000 -0.078 0.000 1.371 113 I HN 0.367 nan 8.210 nan 0.000 0.468 114 L N 8.697 129.997 121.223 0.128 0.000 2.361 114 L HA 0.299 4.650 4.340 0.019 0.000 0.278 114 L C -0.320 176.617 176.870 0.111 0.000 1.113 114 L CA 0.223 55.190 54.840 0.212 0.000 0.849 114 L CB 0.815 43.103 42.059 0.381 0.000 1.155 114 L HN 0.316 nan 8.230 nan 0.000 0.452 115 V N 5.079 124.985 119.914 -0.013 0.000 2.384 115 V HA 0.562 4.694 4.120 0.019 0.000 0.287 115 V C 0.711 176.511 176.094 -0.491 0.000 1.020 115 V CA -0.478 61.671 62.300 -0.251 0.000 0.850 115 V CB 1.211 32.867 31.823 -0.278 0.000 0.987 115 V HN 0.894 nan 8.190 nan 0.000 0.436 116 G N 3.785 112.189 108.800 -0.659 0.000 2.350 116 G HA2 0.381 4.353 3.960 0.019 0.000 0.306 116 G HA3 0.381 4.353 3.960 0.019 0.000 0.306 116 G C -0.231 174.321 174.900 -0.580 0.000 1.094 116 G CA -0.379 44.087 45.100 -1.057 0.000 0.953 116 G HN 0.569 nan 8.290 nan 0.000 0.420 117 N N 1.030 119.410 118.700 -0.533 0.000 2.458 117 N HA 0.315 5.066 4.740 0.019 0.000 0.271 117 N C 0.451 175.853 175.510 -0.181 0.000 1.210 117 N CA -0.442 52.442 53.050 -0.276 0.000 0.978 117 N CB 0.875 39.238 38.487 -0.206 0.000 1.206 117 N HN 0.564 nan 8.380 nan 0.000 0.536 118 K N -0.666 119.667 120.400 -0.112 0.000 3.117 118 K HA -0.223 4.108 4.320 0.019 0.000 0.269 118 K C 0.602 177.165 176.600 -0.062 0.000 1.098 118 K CA 0.663 56.907 56.287 -0.073 0.000 0.785 118 K CB -1.352 31.125 32.500 -0.039 0.000 1.242 118 K HN 0.705 nan 8.250 nan 0.000 0.491 119 K N 0.603 120.959 120.400 -0.073 0.000 2.362 119 K HA -0.160 4.171 4.320 0.019 0.000 0.200 119 K C 1.290 177.871 176.600 -0.031 0.000 1.046 119 K CA 1.793 58.053 56.287 -0.045 0.000 0.952 119 K CB -0.026 32.443 32.500 -0.051 0.000 0.753 119 K HN 0.396 nan 8.250 nan 0.000 0.466 120 D N 1.758 122.128 120.400 -0.049 0.000 2.263 120 D HA -0.197 4.454 4.640 0.019 0.000 0.208 120 D C 1.775 178.059 176.300 -0.026 0.000 0.971 120 D CA 0.841 54.813 54.000 -0.046 0.000 0.867 120 D CB -0.188 40.565 40.800 -0.079 0.000 0.929 120 D HN 0.374 nan 8.370 nan 0.000 0.492 121 L N -0.077 121.136 121.223 -0.016 0.000 2.492 121 L HA 0.109 4.460 4.340 0.019 0.000 0.223 121 L C 2.784 179.667 176.870 0.021 0.000 1.132 121 L CA -0.084 54.761 54.840 0.007 0.000 0.850 121 L CB -0.327 41.742 42.059 0.018 0.000 0.966 121 L HN -0.054 nan 8.230 nan 0.000 0.454 122 R N 1.691 122.203 120.500 0.020 0.000 2.133 122 R HA -0.209 4.143 4.340 0.019 0.000 0.247 122 R C 1.770 178.086 176.300 0.026 0.000 1.151 122 R CA 2.201 58.320 56.100 0.031 0.000 0.971 122 R CB -0.131 30.189 30.300 0.034 0.000 0.866 122 R HN 0.586 nan 8.270 nan 0.000 0.447 123 N N -0.708 118.004 118.700 0.019 0.000 2.282 123 N HA -0.084 4.667 4.740 0.019 0.000 0.185 123 N C -0.372 175.149 175.510 0.020 0.000 1.099 123 N CA -0.092 52.968 53.050 0.017 0.000 0.878 123 N CB 0.003 38.497 38.487 0.011 0.000 0.993 123 N HN 0.105 nan 8.380 nan 0.000 0.481 124 D N 2.272 122.687 120.400 0.024 0.000 2.434 124 D HA -0.033 4.619 4.640 0.019 0.000 0.252 124 D C 0.745 177.073 176.300 0.048 0.000 1.185 124 D CA 0.219 54.242 54.000 0.037 0.000 0.886 124 D CB 1.456 42.284 40.800 0.046 0.000 1.148 124 D HN 0.171 nan 8.370 nan 0.000 0.483 125 E N 3.121 123.353 120.200 0.054 0.000 2.051 125 E HA -0.242 4.119 4.350 0.019 0.000 0.192 125 E C 1.662 178.303 176.600 0.068 0.000 0.991 125 E CA 0.665 57.096 56.400 0.051 0.000 0.799 125 E CB -0.015 29.714 29.700 0.048 0.000 0.748 125 E HN 0.622 nan 8.360 nan 0.000 0.449 126 H N -0.012 119.062 119.070 0.007 0.000 2.319 126 H HA -0.110 4.462 4.556 0.027 0.000 0.299 126 H C 1.855 177.190 175.328 0.012 0.000 1.092 126 H CA 1.988 58.042 56.048 0.009 0.000 1.302 126 H CB 0.073 29.841 29.762 0.009 0.000 1.373 126 H HN 0.151 nan 8.280 nan 0.000 0.497 127 T N 0.939 115.510 114.554 0.029 0.000 2.684 127 T HA -0.140 4.221 4.350 0.019 0.000 0.267 127 T C 2.198 176.864 174.700 -0.055 0.000 1.036 127 T CA 1.302 63.392 62.100 -0.016 0.000 1.148 127 T CB -0.175 68.720 68.868 0.044 0.000 0.863 127 T HN 0.370 nan 8.240 nan 0.000 0.436 128 R N 0.433 120.916 120.500 -0.027 0.000 2.105 128 R HA -0.024 4.328 4.340 0.019 0.000 0.239 128 R C 2.778 179.047 176.300 -0.051 0.000 1.135 128 R CA 1.265 57.350 56.100 -0.025 0.000 0.967 128 R CB -0.162 30.134 30.300 -0.006 0.000 0.861 128 R HN 0.326 nan 8.270 nan 0.000 0.442 129 R N 0.115 120.564 120.500 -0.085 0.000 2.073 129 R HA -0.117 4.234 4.340 0.019 0.000 0.234 129 R C 2.129 178.352 176.300 -0.127 0.000 1.134 129 R CA 1.272 57.311 56.100 -0.102 0.000 0.952 129 R CB -0.002 30.227 30.300 -0.118 0.000 0.850 129 R HN 0.197 nan 8.270 nan 0.000 0.433 130 E N 0.537 120.615 120.200 -0.202 0.000 2.028 130 E HA -0.159 4.202 4.350 0.019 0.000 0.191 130 E C 2.034 178.590 176.600 -0.074 0.000 0.988 130 E CA 0.842 57.148 56.400 -0.157 0.000 0.799 130 E CB -0.276 29.301 29.700 -0.206 0.000 0.755 130 E HN 0.131 nan 8.360 nan 0.000 0.447 131 L N 1.188 122.377 121.223 -0.057 0.000 2.079 131 L HA -0.116 4.235 4.340 0.019 0.000 0.210 131 L C 2.351 179.209 176.870 -0.019 0.000 1.081 131 L CA 1.618 56.445 54.840 -0.022 0.000 0.752 131 L CB -1.303 40.752 42.059 -0.007 0.000 0.896 131 L HN 0.054 nan 8.230 nan 0.000 0.433 132 A N -0.707 122.097 122.820 -0.027 0.000 1.917 132 A HA -0.288 4.043 4.320 0.019 0.000 0.219 132 A C 2.313 179.887 177.584 -0.017 0.000 1.182 132 A CA 1.967 53.992 52.037 -0.020 0.000 0.633 132 A CB -0.507 18.480 19.000 -0.023 0.000 0.819 132 A HN 0.435 nan 8.150 nan 0.000 0.448 133 K N -1.105 119.281 120.400 -0.023 0.000 2.211 133 K HA -0.059 4.272 4.320 0.019 0.000 0.204 133 K C 1.017 177.612 176.600 -0.009 0.000 1.047 133 K CA 1.298 57.575 56.287 -0.016 0.000 0.935 133 K CB -0.153 32.335 32.500 -0.020 0.000 0.728 133 K HN 0.471 nan 8.250 nan 0.000 0.452 134 M N 0.202 119.798 119.600 -0.007 0.000 2.576 134 M HA 0.140 4.631 4.480 0.019 0.000 0.322 134 M C -0.225 176.074 176.300 -0.001 0.000 1.184 134 M CA 0.190 55.489 55.300 -0.001 0.000 0.967 134 M CB 1.004 33.606 32.600 0.003 0.000 1.372 134 M HN -0.044 nan 8.290 nan 0.000 0.509 135 K N -0.565 119.833 120.400 -0.003 0.000 3.584 135 K HA -0.167 4.164 4.320 0.019 0.000 0.300 135 K C 0.055 176.654 176.600 -0.002 0.000 1.285 135 K CA 1.227 57.512 56.287 -0.003 0.000 1.008 135 K CB -1.159 31.339 32.500 -0.002 0.000 1.271 135 K HN 0.527 nan 8.250 nan 0.000 0.447 136 Q N 0.445 120.245 119.800 0.000 0.000 2.199 136 Q HA 0.435 4.786 4.340 0.019 0.000 0.232 136 Q C -0.082 175.920 176.000 0.005 0.000 0.969 136 Q CA -0.355 55.451 55.803 0.004 0.000 0.925 136 Q CB 1.042 29.786 28.738 0.010 0.000 1.198 136 Q HN 0.121 nan 8.270 nan 0.000 0.494 137 E N 0.119 120.325 120.200 0.010 0.000 2.410 137 E HA 0.440 4.802 4.350 0.019 0.000 0.269 137 E C -2.564 174.052 176.600 0.027 0.000 0.937 137 E CA -2.243 54.165 56.400 0.014 0.000 0.793 137 E CB 1.178 30.885 29.700 0.012 0.000 1.314 137 E HN 0.299 nan 8.360 nan 0.000 0.447 138 P HA 0.020 nan 4.420 nan 0.000 0.272 138 P C -0.696 176.645 177.300 0.069 0.000 1.230 138 P CA -0.341 62.793 63.100 0.056 0.000 0.788 138 P CB 0.427 32.158 31.700 0.052 0.000 0.949 139 V N 2.744 122.724 119.914 0.109 0.000 2.572 139 V HA 0.029 4.160 4.120 0.019 0.000 0.291 139 V C 0.809 176.976 176.094 0.123 0.000 1.039 139 V CA 0.320 62.695 62.300 0.125 0.000 1.055 139 V CB -0.190 31.770 31.823 0.229 0.000 0.969 139 V HN 0.455 nan 8.190 nan 0.000 0.482 140 K N 6.062 126.510 120.400 0.079 0.000 2.118 140 K HA 0.322 4.654 4.320 0.019 0.000 0.267 140 K C -1.692 174.960 176.600 0.088 0.000 0.991 140 K CA -1.537 54.792 56.287 0.070 0.000 0.916 140 K CB 1.077 33.596 32.500 0.031 0.000 1.041 140 K HN 0.302 nan 8.250 nan 0.000 0.455 141 P HA -0.211 nan 4.420 nan 0.000 0.216 141 P C 0.173 177.481 177.300 0.014 0.000 1.153 141 P CA 1.383 64.576 63.100 0.155 0.000 0.858 141 P CB 0.258 32.050 31.700 0.153 0.000 0.789 142 E N -0.112 120.081 120.200 -0.012 0.000 2.118 142 E HA -0.215 4.146 4.350 0.019 0.000 0.195 142 E C 2.035 178.560 176.600 -0.125 0.000 0.992 142 E CA 1.171 57.534 56.400 -0.062 0.000 0.804 142 E CB -0.838 28.840 29.700 -0.036 0.000 0.741 142 E HN 0.413 nan 8.360 nan 0.000 0.458 143 E N 0.183 120.320 120.200 -0.105 0.000 2.077 143 E HA -0.143 4.218 4.350 0.019 0.000 0.193 143 E C 2.168 178.618 176.600 -0.250 0.000 0.989 143 E CA 1.278 57.595 56.400 -0.139 0.000 0.800 143 E CB -0.314 29.333 29.700 -0.089 0.000 0.746 143 E HN 0.341 nan 8.360 nan 0.000 0.452 144 G N 0.245 108.851 108.800 -0.323 0.000 2.408 144 G HA2 -0.229 3.742 3.960 0.019 0.000 0.217 144 G HA3 -0.229 3.742 3.960 0.019 0.000 0.217 144 G C 1.612 175.856 174.900 -1.093 0.000 1.150 144 G CA 0.407 45.130 45.100 -0.628 0.000 0.776 144 G HN 0.119 nan 8.290 nan 0.000 0.542 145 R N 0.179 120.093 120.500 -0.976 0.000 2.075 145 R HA -0.062 4.289 4.340 0.019 0.000 0.232 145 R C 2.279 178.406 176.300 -0.288 0.000 1.126 145 R CA 1.307 57.068 56.100 -0.564 0.000 0.963 145 R CB -0.357 29.787 30.300 -0.260 0.000 0.858 145 R HN 0.436 nan 8.270 nan 0.000 0.435 146 D N 0.424 120.681 120.400 -0.238 0.000 2.104 146 D HA -0.238 4.413 4.640 0.019 0.000 0.194 146 D C 1.828 178.044 176.300 -0.141 0.000 0.994 146 D CA 1.444 55.352 54.000 -0.153 0.000 0.830 146 D CB 0.139 40.861 40.800 -0.129 0.000 0.959 146 D HN 0.045 nan 8.370 nan 0.000 0.452 147 M N 1.372 120.862 119.600 -0.182 0.000 2.067 147 M HA -0.076 4.416 4.480 0.019 0.000 0.260 147 M C 2.237 178.492 176.300 -0.075 0.000 1.069 147 M CA 2.010 57.227 55.300 -0.137 0.000 1.117 147 M CB -0.847 31.638 32.600 -0.192 0.000 1.334 147 M HN 0.111 nan 8.290 nan 0.000 0.407 148 A N -0.035 122.742 122.820 -0.072 0.000 1.927 148 A HA -0.280 4.051 4.320 0.019 0.000 0.220 148 A C 1.990 179.575 177.584 0.001 0.000 1.185 148 A CA 2.509 54.559 52.037 0.022 0.000 0.639 148 A CB -1.462 17.591 19.000 0.087 0.000 0.820 148 A HN 0.786 nan 8.150 nan 0.000 0.451 149 N N -1.076 117.601 118.700 -0.038 0.000 2.084 149 N HA -0.158 4.593 4.740 0.019 0.000 0.190 149 N C 2.045 177.539 175.510 -0.028 0.000 1.030 149 N CA 1.221 54.250 53.050 -0.035 0.000 0.849 149 N CB -0.188 38.270 38.487 -0.050 0.000 1.012 149 N HN 0.452 nan 8.380 nan 0.000 0.423 150 R N 0.992 121.471 120.500 -0.036 0.000 2.083 150 R HA -0.109 4.243 4.340 0.019 0.000 0.237 150 R C 2.222 178.515 176.300 -0.012 0.000 1.137 150 R CA 1.312 57.395 56.100 -0.029 0.000 0.951 150 R CB -0.506 29.770 30.300 -0.038 0.000 0.851 150 R HN 0.473 nan 8.270 nan 0.000 0.434 151 I N -2.607 117.963 120.570 0.000 0.000 3.684 151 I HA 0.289 4.470 4.170 0.019 0.000 0.304 151 I C 0.608 176.740 176.117 0.026 0.000 1.278 151 I CA 0.515 61.827 61.300 0.019 0.000 1.272 151 I CB 0.107 38.131 38.000 0.040 0.000 1.029 151 I HN 0.199 nan 8.210 nan 0.000 0.458 152 G N 2.066 110.877 108.800 0.018 0.000 2.295 152 G HA2 -0.206 3.766 3.960 0.019 0.000 0.287 152 G HA3 -0.206 3.766 3.960 0.019 0.000 0.287 152 G C 0.358 175.285 174.900 0.046 0.000 1.055 152 G CA 0.151 45.264 45.100 0.021 0.000 0.922 152 G HN 0.963 nan 8.290 nan 0.000 0.503 153 A N -0.692 122.165 122.820 0.061 0.000 2.425 153 A HA 0.642 4.973 4.320 0.019 0.000 0.242 153 A C 1.029 178.686 177.584 0.122 0.000 1.077 153 A CA 0.635 52.735 52.037 0.106 0.000 0.781 153 A CB 0.360 19.435 19.000 0.126 0.000 1.020 153 A HN 1.261 nan 8.150 nan 0.000 0.494 154 F N 1.376 121.336 119.950 0.016 0.000 2.293 154 F HA 0.276 4.814 4.527 0.017 0.000 0.300 154 F C 1.079 176.889 175.800 0.018 0.000 1.086 154 F CA 1.574 59.580 58.000 0.009 0.000 1.375 154 F CB 0.098 39.095 39.000 -0.005 0.000 1.045 154 F HN 0.745 nan 8.300 nan 0.000 0.516 155 G N -1.714 107.218 108.800 0.219 0.000 2.523 155 G HA2 0.327 4.298 3.960 0.019 0.000 0.291 155 G HA3 0.327 4.298 3.960 0.019 0.000 0.291 155 G C -2.526 172.495 174.900 0.202 0.000 1.450 155 G CA -0.653 44.539 45.100 0.153 0.000 0.790 155 G HN 0.007 nan 8.290 nan 0.000 0.496 156 Y N 1.292 121.618 120.300 0.043 0.000 2.341 156 Y HA 0.810 5.368 4.550 0.014 0.000 0.338 156 Y C -0.496 175.421 175.900 0.028 0.000 0.965 156 Y CA -1.299 56.830 58.100 0.048 0.000 1.108 156 Y CB 1.569 40.063 38.460 0.055 0.000 1.180 156 Y HN 0.427 nan 8.280 nan 0.000 0.458 157 M N 5.027 124.276 119.600 -0.585 0.000 2.518 157 M HA 0.396 4.887 4.480 0.019 0.000 0.300 157 M C -1.128 174.749 176.300 -0.705 0.000 1.175 157 M CA -0.621 54.365 55.300 -0.523 0.000 0.890 157 M CB 2.394 34.822 32.600 -0.285 0.000 1.710 157 M HN 0.690 nan 8.290 nan 0.000 0.453 158 E N 1.287 121.202 120.200 -0.476 0.000 2.207 158 E HA 0.710 5.072 4.350 0.019 0.000 0.270 158 E C -0.992 175.483 176.600 -0.208 0.000 0.927 158 E CA -0.672 55.523 56.400 -0.341 0.000 0.799 158 E CB 2.538 32.117 29.700 -0.201 0.000 1.172 158 E HN 0.883 nan 8.360 nan 0.000 0.404 159 C N -0.529 118.662 119.300 -0.181 0.000 3.318 159 C HA 0.797 5.268 4.460 0.019 0.000 0.322 159 C C -0.726 174.207 174.990 -0.096 0.000 1.398 159 C CA -0.915 58.035 59.018 -0.114 0.000 1.339 159 C CB 1.340 29.024 27.740 -0.094 0.000 1.668 159 C HN 0.599 nan 8.230 nan 0.000 0.462 160 S N -0.007 115.654 115.700 -0.065 0.000 2.756 160 S HA 0.630 5.112 4.470 0.019 0.000 0.303 160 S C 0.692 175.262 174.600 -0.050 0.000 1.135 160 S CA 0.324 58.480 58.200 -0.075 0.000 1.066 160 S CB 1.188 64.334 63.200 -0.090 0.000 1.008 160 S HN 1.969 nan 8.310 nan 0.000 0.482 161 A N 4.953 127.765 122.820 -0.014 0.000 1.972 161 A HA -0.047 4.285 4.320 0.019 0.000 0.219 161 A C 1.963 179.525 177.584 -0.036 0.000 1.169 161 A CA 1.769 53.861 52.037 0.091 0.000 0.635 161 A CB -0.462 18.684 19.000 0.245 0.000 0.810 161 A HN 0.826 nan 8.150 nan 0.000 0.446 162 K N -0.362 119.798 120.400 -0.399 0.000 2.097 162 K HA -0.122 4.209 4.320 0.019 0.000 0.205 162 K C 1.848 178.211 176.600 -0.397 0.000 1.050 162 K CA 1.910 57.665 56.287 -0.886 0.000 0.938 162 K CB -0.174 31.814 32.500 -0.853 0.000 0.718 162 K HN 0.589 nan 8.250 nan 0.000 0.442 163 T N -2.679 111.750 114.554 -0.208 0.000 3.022 163 T HA 0.214 4.575 4.350 0.019 0.000 0.250 163 T C 0.459 175.129 174.700 -0.051 0.000 1.060 163 T CA 0.104 62.138 62.100 -0.111 0.000 1.013 163 T CB 0.115 68.932 68.868 -0.085 0.000 0.982 163 T HN 0.294 nan 8.240 nan 0.000 0.508 164 K N -0.023 120.358 120.400 -0.033 0.000 3.553 164 K HA -0.161 4.170 4.320 0.019 0.000 0.303 164 K C -0.406 176.205 176.600 0.017 0.000 1.327 164 K CA 1.078 57.376 56.287 0.017 0.000 0.983 164 K CB -2.014 30.506 32.500 0.034 0.000 1.275 164 K HN 0.517 nan 8.250 nan 0.000 0.453 165 D N 0.649 121.045 120.400 -0.007 0.000 2.425 165 D HA 0.297 4.949 4.640 0.019 0.000 0.247 165 D C 1.334 177.629 176.300 -0.008 0.000 1.147 165 D CA 2.228 56.224 54.000 -0.006 0.000 0.879 165 D CB 0.563 41.352 40.800 -0.019 0.000 1.179 165 D HN 0.371 nan 8.370 nan 0.000 0.456 166 G N 2.046 110.848 108.800 0.003 0.000 2.234 166 G HA2 -0.327 3.645 3.960 0.019 0.000 0.260 166 G HA3 -0.327 3.645 3.960 0.019 0.000 0.260 166 G C 1.277 176.185 174.900 0.014 0.000 0.987 166 G CA 0.330 45.423 45.100 -0.010 0.000 0.625 166 G HN 0.503 nan 8.290 nan 0.000 0.532 167 V N 1.726 121.678 119.914 0.064 0.000 2.261 167 V HA -0.199 3.932 4.120 0.019 0.000 0.246 167 V C 2.825 179.057 176.094 0.231 0.000 1.047 167 V CA 2.985 65.377 62.300 0.153 0.000 1.015 167 V CB -0.614 31.320 31.823 0.185 0.000 0.642 167 V HN 0.629 nan 8.190 nan 0.000 0.446 168 R N 0.298 120.922 120.500 0.206 0.000 2.133 168 R HA -0.302 4.050 4.340 0.019 0.000 0.245 168 R C 2.203 178.589 176.300 0.144 0.000 1.137 168 R CA 2.592 58.824 56.100 0.219 0.000 0.947 168 R CB -0.334 30.058 30.300 0.153 0.000 0.865 168 R HN 0.540 nan 8.270 nan 0.000 0.437 169 E N -0.072 120.172 120.200 0.073 0.000 2.110 169 E HA -0.136 4.226 4.350 0.019 0.000 0.193 169 E C 1.986 178.563 176.600 -0.039 0.000 0.988 169 E CA 1.390 57.802 56.400 0.020 0.000 0.804 169 E CB -0.142 29.557 29.700 -0.002 0.000 0.745 169 E HN 0.176 nan 8.360 nan 0.000 0.458 170 V N 0.172 120.033 119.914 -0.090 0.000 2.255 170 V HA -0.263 3.868 4.120 0.019 0.000 0.247 170 V C 1.822 177.669 176.094 -0.412 0.000 1.051 170 V CA 1.888 64.017 62.300 -0.285 0.000 1.018 170 V CB -0.488 31.091 31.823 -0.407 0.000 0.641 170 V HN 0.229 nan 8.190 nan 0.000 0.445 171 F N 0.095 119.849 119.950 -0.326 0.000 2.367 171 F HA -0.020 4.518 4.527 0.020 0.000 0.298 171 F C 2.388 178.053 175.800 -0.224 0.000 1.094 171 F CA 1.091 58.817 58.000 -0.457 0.000 1.409 171 F CB -0.405 37.880 39.000 -1.192 0.000 1.064 171 F HN 0.178 nan 8.300 nan 0.000 0.528 172 E N 0.070 120.290 120.200 0.032 0.000 2.077 172 E HA -0.269 4.092 4.350 0.019 0.000 0.193 172 E C 2.203 178.798 176.600 -0.008 0.000 0.989 172 E CA 1.464 57.889 56.400 0.042 0.000 0.800 172 E CB -0.267 29.473 29.700 0.067 0.000 0.746 172 E HN 0.413 nan 8.360 nan 0.000 0.452 173 M N 0.693 120.269 119.600 -0.040 0.000 2.086 173 M HA -0.158 4.333 4.480 0.019 0.000 0.261 173 M C 2.345 178.557 176.300 -0.147 0.000 1.067 173 M CA 1.737 57.019 55.300 -0.029 0.000 1.116 173 M CB -0.087 32.515 32.600 0.003 0.000 1.348 173 M HN 0.136 nan 8.290 nan 0.000 0.407 174 A N -0.107 122.588 122.820 -0.208 0.000 1.917 174 A HA -0.191 4.140 4.320 0.019 0.000 0.219 174 A C 2.069 179.531 177.584 -0.204 0.000 1.182 174 A CA 2.497 54.382 52.037 -0.253 0.000 0.633 174 A CB -1.394 17.426 19.000 -0.300 0.000 0.819 174 A HN 0.620 nan 8.150 nan 0.000 0.448 175 T N -0.509 113.979 114.554 -0.111 0.000 2.737 175 T HA -0.127 4.234 4.350 0.019 0.000 0.265 175 T C 2.051 176.694 174.700 -0.095 0.000 1.038 175 T CA 1.400 63.467 62.100 -0.055 0.000 1.144 175 T CB -0.253 68.631 68.868 0.026 0.000 0.866 175 T HN 0.507 nan 8.240 nan 0.000 0.434 176 R N 0.986 121.428 120.500 -0.096 0.000 2.103 176 R HA -0.069 4.282 4.340 0.019 0.000 0.242 176 R C 2.819 178.968 176.300 -0.251 0.000 1.142 176 R CA 1.390 57.439 56.100 -0.085 0.000 0.960 176 R CB -0.572 29.739 30.300 0.019 0.000 0.858 176 R HN 0.388 nan 8.270 nan 0.000 0.439 177 A N 1.281 123.737 122.820 -0.607 0.000 1.883 177 A HA -0.153 4.178 4.320 0.019 0.000 0.217 177 A C 2.403 179.730 177.584 -0.428 0.000 1.186 177 A CA 1.818 53.241 52.037 -1.024 0.000 0.624 177 A CB -0.730 17.487 19.000 -1.306 0.000 0.822 177 A HN 0.417 nan 8.150 nan 0.000 0.444 178 A N -0.564 122.093 122.820 -0.271 0.000 1.933 178 A HA -0.031 4.301 4.320 0.019 0.000 0.218 178 A C 2.090 179.622 177.584 -0.086 0.000 1.175 178 A CA 1.500 53.453 52.037 -0.140 0.000 0.628 178 A CB -0.555 18.393 19.000 -0.087 0.000 0.814 178 A HN 0.480 nan 8.150 nan 0.000 0.444 179 L N -0.432 120.744 121.223 -0.077 0.000 2.395 179 L HA -0.057 4.294 4.340 0.019 0.000 0.218 179 L C 1.054 177.915 176.870 -0.015 0.000 1.130 179 L CA 0.078 54.900 54.840 -0.030 0.000 0.826 179 L CB -0.285 41.766 42.059 -0.013 0.000 0.941 179 L HN 0.472 nan 8.230 nan 0.000 0.451 180 Q N 0.187 119.973 119.800 -0.024 0.000 2.392 180 Q HA 0.305 4.656 4.340 0.019 0.000 0.262 180 Q C 0.016 176.027 176.000 0.019 0.000 1.003 180 Q CA -0.007 55.809 55.803 0.023 0.000 0.888 180 Q CB 1.313 30.093 28.738 0.070 0.000 1.260 180 Q HN 0.287 nan 8.270 nan 0.000 0.435 181 A N 0.000 122.839 122.820 0.032 0.000 2.254 181 A HA 0.000 4.331 4.320 0.019 0.000 0.244 181 A CA 0.000 52.052 52.037 0.025 0.000 0.836 181 A CB 0.000 19.013 19.000 0.021 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486