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 2nqp_1_D DATA FIRST_RESID 8 DATA SEQUENCE PVYKIALGIE YDGSKYYGWQ RQNEVRSVQE KLEKALSQVA NEPITVFCAG DATA SEQUENCE RTDAGVHGTG QVVHFETTAL RKDAAWTLGV NANLPGDIAV RWVKTVPDDF DATA SEQUENCE HARFSATARR YRYIIYNHRL RPAVLSKGVT HFYEPLDAER MHRAAQCLLG DATA SEQUENCE ENDFTSFRAV QCQSRTPWRN VMHINVTRHG PYVVVDIKAN AFVHHMVRNI DATA SEQUENCE VGSLMEVGAH NQPESWIAEL LAAKDRTLAA ATAKAEGLYL VAVDYPDRYD DATA SEQUENCE LPKPPMGPLF LAD 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.135 177.300 -0.275 0.000 1.155 8 P CA 0.000 62.969 63.100 -0.219 0.000 0.800 8 P CB 0.000 31.502 31.700 -0.330 0.000 0.726 9 V N 1.454 121.174 119.914 -0.323 0.000 2.483 9 V HA 0.504 4.624 4.120 0.000 0.000 0.295 9 V C -0.843 175.051 176.094 -0.334 0.000 1.035 9 V CA -0.466 61.723 62.300 -0.185 0.000 0.896 9 V CB 1.385 33.171 31.823 -0.062 0.000 0.986 9 V HN 0.495 nan 8.190 nan 0.000 0.447 10 Y N 2.417 122.716 120.300 -0.001 0.000 2.331 10 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 10 Y C 0.163 175.969 175.900 -0.156 0.000 0.960 10 Y CA -0.876 57.192 58.100 -0.054 0.000 1.130 10 Y CB 1.813 40.259 38.460 -0.023 0.000 1.164 10 Y HN 0.558 nan 8.280 nan 0.000 0.458 11 K N 4.517 124.899 120.400 -0.030 0.000 2.267 11 K HA 0.551 4.871 4.320 0.000 0.000 0.282 11 K C -1.355 175.074 176.600 -0.284 0.000 1.078 11 K CA 0.149 56.359 56.287 -0.128 0.000 0.903 11 K CB 0.085 32.555 32.500 -0.050 0.000 1.111 11 K HN 0.667 nan 8.250 nan 0.000 0.475 12 I N 3.209 123.410 120.570 -0.616 0.000 2.530 12 I HA 0.493 4.664 4.170 0.000 0.000 0.297 12 I C -0.482 175.310 176.117 -0.542 0.000 1.011 12 I CA -1.197 59.659 61.300 -0.740 0.000 1.107 12 I CB 2.165 39.388 38.000 -1.296 0.000 1.285 12 I HN 0.666 nan 8.210 nan 0.000 0.436 13 A N 7.284 129.922 122.820 -0.303 0.000 2.303 13 A HA 0.833 5.154 4.320 0.000 0.000 0.320 13 A C -0.892 176.643 177.584 -0.082 0.000 1.192 13 A CA -0.449 51.510 52.037 -0.131 0.000 0.821 13 A CB 0.804 19.635 19.000 -0.283 0.000 1.188 13 A HN 0.665 nan 8.150 nan 0.000 0.492 14 L N 1.976 123.106 121.223 -0.155 0.000 2.342 14 L HA 0.671 5.011 4.340 0.000 0.000 0.271 14 L C 0.675 177.021 176.870 -0.874 0.000 1.008 14 L CA -0.804 53.781 54.840 -0.425 0.000 0.818 14 L CB 2.375 44.343 42.059 -0.152 0.000 1.296 14 L HN 0.812 nan 8.230 nan 0.000 0.427 15 G N 3.857 111.690 108.800 -1.612 0.000 2.504 15 G HA2 0.491 4.452 3.960 0.000 0.000 0.326 15 G HA3 0.491 4.452 3.960 0.000 0.000 0.326 15 G C -0.325 174.214 174.900 -0.602 0.000 1.073 15 G CA -0.312 43.939 45.100 -1.415 0.000 1.030 15 G HN 0.198 nan 8.290 nan 0.000 0.448 16 I N 1.180 121.607 120.570 -0.239 0.000 2.532 16 I HA 0.452 4.622 4.170 0.000 0.000 0.292 16 I C 0.278 176.457 176.117 0.103 0.000 1.014 16 I CA -0.793 60.498 61.300 -0.014 0.000 1.340 16 I CB 1.605 39.694 38.000 0.148 0.000 1.422 16 I HN 0.561 nan 8.210 nan 0.000 0.528 17 E N 5.282 125.586 120.200 0.174 0.000 2.314 17 E HA 0.621 4.971 4.350 0.000 0.000 0.272 17 E C -1.922 174.862 176.600 0.306 0.000 0.884 17 E CA -0.417 56.073 56.400 0.149 0.000 0.753 17 E CB 2.442 32.171 29.700 0.047 0.000 1.213 17 E HN 0.483 nan 8.360 nan 0.000 0.432 18 Y N 0.184 120.528 120.300 0.072 0.000 2.818 18 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 18 Y C -1.703 174.268 175.900 0.118 0.000 1.283 18 Y CA -1.346 56.806 58.100 0.087 0.000 1.075 18 Y CB 0.904 39.416 38.460 0.087 0.000 1.370 18 Y HN 0.355 nan 8.280 nan 0.000 0.448 19 D N 0.126 120.728 120.400 0.337 0.000 2.404 19 D HA 0.326 4.966 4.640 0.000 0.000 0.267 19 D C 0.745 177.336 176.300 0.484 0.000 1.194 19 D CA -0.077 54.051 54.000 0.213 0.000 0.910 19 D CB 0.862 41.695 40.800 0.055 0.000 1.090 19 D HN 1.019 nan 8.370 nan 0.000 0.511 20 G N 1.535 110.747 108.800 0.686 0.000 2.740 20 G HA2 -0.188 3.772 3.960 0.000 0.000 0.208 20 G HA3 -0.188 3.772 3.960 0.000 0.000 0.208 20 G C 1.460 176.601 174.900 0.403 0.000 1.148 20 G CA 0.810 46.269 45.100 0.598 0.000 0.795 20 G HN 0.494 nan 8.290 nan 0.000 0.526 21 S N 0.237 116.159 115.700 0.370 0.000 2.400 21 S HA -0.084 4.387 4.470 0.000 0.000 0.232 21 S C 1.811 176.478 174.600 0.111 0.000 1.025 21 S CA 1.359 59.691 58.200 0.220 0.000 0.993 21 S CB -0.062 63.237 63.200 0.165 0.000 0.808 21 S HN 0.212 nan 8.310 nan 0.000 0.478 22 K N 0.163 120.586 120.400 0.038 0.000 2.440 22 K HA 0.430 4.750 4.320 0.000 0.000 0.206 22 K C -1.186 175.199 176.600 -0.359 0.000 1.025 22 K CA -0.207 55.978 56.287 -0.169 0.000 1.135 22 K CB 0.236 32.548 32.500 -0.313 0.000 0.856 22 K HN 0.472 nan 8.250 nan 0.000 0.502 23 Y N -1.124 119.281 120.300 0.175 0.000 2.499 23 Y HA 0.225 4.776 4.550 0.001 0.000 0.347 23 Y C -0.143 175.952 175.900 0.325 0.000 0.987 23 Y CA -1.184 57.026 58.100 0.183 0.000 1.044 23 Y CB 1.078 39.591 38.460 0.089 0.000 1.245 23 Y HN -0.035 nan 8.280 nan 0.000 0.461 24 Y N 1.811 122.216 120.300 0.174 0.000 2.706 24 Y HA 0.399 4.949 4.550 0.000 0.000 0.362 24 Y C 1.071 177.043 175.900 0.119 0.000 1.107 24 Y CA -0.045 58.122 58.100 0.112 0.000 1.477 24 Y CB -0.410 38.093 38.460 0.073 0.000 1.326 24 Y HN 0.792 nan 8.280 nan 0.000 0.499 25 G N -0.797 108.180 108.800 0.295 0.000 2.526 25 G HA2 -0.240 3.721 3.960 0.000 0.000 0.250 25 G HA3 -0.240 3.721 3.960 0.000 0.000 0.250 25 G C 0.318 175.330 174.900 0.186 0.000 1.289 25 G CA -0.211 45.029 45.100 0.232 0.000 0.947 25 G HN 0.362 nan 8.290 nan 0.000 0.517 26 W N 0.585 121.879 121.300 -0.009 0.000 2.678 26 W HA 0.296 4.956 4.660 0.000 0.000 0.282 26 W C 1.190 177.660 176.519 -0.082 0.000 1.137 26 W CA 1.272 58.550 57.345 -0.112 0.000 1.515 26 W CB -0.198 29.198 29.460 -0.105 0.000 1.101 26 W HN 0.728 nan 8.180 nan 0.000 0.564 27 Q N 2.452 122.408 119.800 0.260 0.000 2.485 27 Q HA -0.196 4.144 4.340 0.000 0.000 0.348 27 Q C 0.002 175.991 176.000 -0.019 0.000 1.097 27 Q CA 0.937 56.828 55.803 0.147 0.000 1.079 27 Q CB 0.198 29.029 28.738 0.156 0.000 1.108 27 Q HN 0.103 nan 8.270 nan 0.000 0.400 28 R N 3.252 123.711 120.500 -0.068 0.000 2.343 28 R HA 0.061 4.401 4.340 0.000 0.000 0.326 28 R C -0.789 175.485 176.300 -0.044 0.000 1.055 28 R CA 0.170 56.204 56.100 -0.109 0.000 0.961 28 R CB 0.340 30.560 30.300 -0.133 0.000 0.978 28 R HN 0.583 nan 8.270 nan 0.000 0.443 29 Q N 2.516 122.292 119.800 -0.040 0.000 2.325 29 Q HA 0.126 4.466 4.340 0.000 0.000 0.262 29 Q C 0.160 176.140 176.000 -0.034 0.000 0.968 29 Q CA -0.521 55.276 55.803 -0.010 0.000 0.877 29 Q CB 1.440 30.195 28.738 0.027 0.000 1.253 29 Q HN 0.695 nan 8.270 nan 0.000 0.448 30 N N 2.215 120.900 118.700 -0.024 0.000 2.586 30 N HA -0.124 4.616 4.740 0.000 0.000 0.206 30 N C -0.626 174.865 175.510 -0.032 0.000 1.377 30 N CA 0.387 53.418 53.050 -0.032 0.000 0.871 30 N CB 0.367 38.842 38.487 -0.021 0.000 1.107 30 N HN 0.524 nan 8.380 nan 0.000 0.462 31 E N -1.358 118.820 120.200 -0.038 0.000 2.671 31 E HA 0.113 4.464 4.350 0.000 0.000 0.204 31 E C 0.214 176.763 176.600 -0.086 0.000 0.940 31 E CA -0.401 55.974 56.400 -0.042 0.000 1.328 31 E CB 0.155 29.849 29.700 -0.009 0.000 1.214 31 E HN 0.211 nan 8.360 nan 0.000 0.624 32 V N -2.240 117.600 119.914 -0.124 0.000 3.206 32 V HA 0.639 4.759 4.120 0.000 0.000 0.305 32 V C -0.852 175.084 176.094 -0.263 0.000 1.257 32 V CA -1.537 60.588 62.300 -0.292 0.000 1.057 32 V CB 1.965 33.580 31.823 -0.346 0.000 1.075 32 V HN 0.001 nan 8.190 nan 0.000 0.443 33 R N 1.685 121.955 120.500 -0.383 0.000 2.389 33 R HA 0.650 4.991 4.340 0.000 0.000 0.295 33 R C -0.162 176.172 176.300 0.058 0.000 1.075 33 R CA 0.484 56.516 56.100 -0.115 0.000 1.005 33 R CB 1.116 31.362 30.300 -0.089 0.000 0.987 33 R HN 1.066 nan 8.270 nan 0.000 0.452 34 S N 0.389 116.089 115.700 -0.001 0.000 2.547 34 S HA 0.169 4.639 4.470 0.000 0.000 0.281 34 S C 0.851 175.136 174.600 -0.524 0.000 1.118 34 S CA -1.059 57.050 58.200 -0.151 0.000 0.947 34 S CB 1.822 64.906 63.200 -0.194 0.000 1.053 34 S HN 0.230 nan 8.310 nan 0.000 0.482 35 V N 2.353 121.795 119.914 -0.786 0.000 2.317 35 V HA -0.283 3.838 4.120 0.000 0.000 0.251 35 V C 2.933 178.274 176.094 -1.255 0.000 1.065 35 V CA 2.522 64.124 62.300 -1.164 0.000 1.049 35 V CB -1.038 30.140 31.823 -1.076 0.000 0.651 35 V HN 1.054 nan 8.190 nan 0.000 0.450 36 Q N -0.167 118.679 119.800 -1.589 0.000 2.096 36 Q HA -0.302 4.038 4.340 0.000 0.000 0.204 36 Q C 2.341 177.858 176.000 -0.806 0.000 0.982 36 Q CA 2.346 57.210 55.803 -1.565 0.000 0.850 36 Q CB -0.105 27.766 28.738 -1.446 0.000 0.901 36 Q HN 0.808 nan 8.270 nan 0.000 0.422 37 E N -0.096 119.749 120.200 -0.592 0.000 2.017 37 E HA -0.214 4.137 4.350 0.000 0.000 0.193 37 E C 2.001 178.396 176.600 -0.343 0.000 0.997 37 E CA 1.165 57.340 56.400 -0.375 0.000 0.804 37 E CB 0.119 29.659 29.700 -0.268 0.000 0.757 37 E HN 0.120 nan 8.360 nan 0.000 0.448 38 K N 0.479 120.665 120.400 -0.357 0.000 2.103 38 K HA -0.185 4.135 4.320 0.000 0.000 0.207 38 K C 2.221 178.642 176.600 -0.299 0.000 1.048 38 K CA 0.768 56.891 56.287 -0.274 0.000 0.930 38 K CB -0.580 31.764 32.500 -0.259 0.000 0.716 38 K HN 0.227 nan 8.250 nan 0.000 0.444 39 L N 1.989 122.959 121.223 -0.422 0.000 2.093 39 L HA -0.126 4.214 4.340 0.000 0.000 0.208 39 L C 1.895 178.569 176.870 -0.325 0.000 1.085 39 L CA 1.746 56.363 54.840 -0.371 0.000 0.755 39 L CB -0.324 41.456 42.059 -0.465 0.000 0.904 39 L HN 0.161 nan 8.230 nan 0.000 0.435 40 E N -0.444 119.548 120.200 -0.348 0.000 2.072 40 E HA -0.269 4.081 4.350 0.000 0.000 0.190 40 E C 2.051 178.519 176.600 -0.221 0.000 0.982 40 E CA 1.095 57.315 56.400 -0.301 0.000 0.803 40 E CB -0.120 29.406 29.700 -0.291 0.000 0.755 40 E HN 0.362 nan 8.360 nan 0.000 0.453 41 K N 1.766 122.051 120.400 -0.193 0.000 2.034 41 K HA -0.241 4.079 4.320 0.000 0.000 0.214 41 K C 1.953 178.483 176.600 -0.117 0.000 1.051 41 K CA 1.861 58.065 56.287 -0.138 0.000 0.931 41 K CB -0.511 31.915 32.500 -0.125 0.000 0.715 41 K HN 0.095 nan 8.250 nan 0.000 0.446 42 A N 0.878 123.623 122.820 -0.126 0.000 1.841 42 A HA -0.154 4.167 4.320 0.000 0.000 0.216 42 A C 2.337 179.878 177.584 -0.072 0.000 1.199 42 A CA 1.945 53.927 52.037 -0.092 0.000 0.621 42 A CB -1.087 17.858 19.000 -0.092 0.000 0.835 42 A HN 0.378 nan 8.150 nan 0.000 0.445 43 L N -0.162 120.992 121.223 -0.115 0.000 2.064 43 L HA -0.281 4.059 4.340 0.000 0.000 0.216 43 L C 2.906 179.771 176.870 -0.009 0.000 1.077 43 L CA 1.786 56.572 54.840 -0.089 0.000 0.766 43 L CB -0.465 41.340 42.059 -0.423 0.000 0.890 43 L HN 0.414 nan 8.230 nan 0.000 0.435 44 S N -0.836 114.820 115.700 -0.074 0.000 2.368 44 S HA -0.233 4.237 4.470 0.000 0.000 0.225 44 S C 1.834 176.431 174.600 -0.005 0.000 1.030 44 S CA 1.264 59.446 58.200 -0.031 0.000 0.999 44 S CB -0.203 62.959 63.200 -0.064 0.000 0.844 44 S HN 0.491 nan 8.310 nan 0.000 0.459 45 Q N 0.358 120.140 119.800 -0.029 0.000 2.135 45 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 45 Q C 2.219 178.196 176.000 -0.038 0.000 0.981 45 Q CA 1.276 57.059 55.803 -0.033 0.000 0.856 45 Q CB -0.368 28.344 28.738 -0.044 0.000 0.902 45 Q HN 0.353 nan 8.270 nan 0.000 0.425 46 V N 0.893 120.788 119.914 -0.033 0.000 2.244 46 V HA -0.214 3.907 4.120 0.000 0.000 0.244 46 V C 2.128 178.159 176.094 -0.106 0.000 1.042 46 V CA 1.828 64.058 62.300 -0.117 0.000 1.006 46 V CB -0.855 30.854 31.823 -0.190 0.000 0.641 46 V HN 0.403 nan 8.190 nan 0.000 0.446 47 A N -0.244 122.618 122.820 0.069 0.000 2.216 47 A HA -0.133 4.187 4.320 0.000 0.000 0.214 47 A C 1.286 178.920 177.584 0.082 0.000 1.160 47 A CA 1.100 53.237 52.037 0.167 0.000 0.725 47 A CB -1.000 18.245 19.000 0.409 0.000 0.784 47 A HN 0.795 nan 8.150 nan 0.000 0.472 48 N N -0.672 118.047 118.700 0.032 0.000 2.708 48 N HA -0.210 4.531 4.740 0.000 0.000 0.249 48 N C -0.242 175.288 175.510 0.035 0.000 1.097 48 N CA 1.430 54.489 53.050 0.016 0.000 0.710 48 N CB -1.034 37.455 38.487 0.002 0.000 1.032 48 N HN 0.898 nan 8.380 nan 0.000 0.551 49 E N -2.480 117.750 120.200 0.050 0.000 2.375 49 E HA 0.500 4.850 4.350 0.000 0.000 0.280 49 E C -3.141 173.479 176.600 0.032 0.000 0.972 49 E CA -2.222 54.208 56.400 0.049 0.000 0.782 49 E CB 1.346 31.093 29.700 0.080 0.000 1.229 49 E HN -0.092 nan 8.360 nan 0.000 0.439 50 P HA 0.061 nan 4.420 nan 0.000 0.263 50 P C -0.702 176.592 177.300 -0.010 0.000 1.195 50 P CA 0.266 63.359 63.100 -0.011 0.000 0.762 50 P CB 0.224 31.918 31.700 -0.010 0.000 0.799 51 I N 3.000 123.537 120.570 -0.056 0.000 2.530 51 I HA 0.368 4.538 4.170 0.000 0.000 0.297 51 I C 0.217 176.233 176.117 -0.168 0.000 1.011 51 I CA -0.290 60.959 61.300 -0.085 0.000 1.107 51 I CB 2.070 39.975 38.000 -0.158 0.000 1.285 51 I HN 0.178 nan 8.210 nan 0.000 0.436 52 T N 4.897 119.336 114.554 -0.192 0.000 2.879 52 T HA 0.537 4.888 4.350 0.000 0.000 0.290 52 T C -0.167 174.227 174.700 -0.511 0.000 0.993 52 T CA -0.546 61.358 62.100 -0.327 0.000 0.975 52 T CB 2.053 70.741 68.868 -0.299 0.000 0.981 52 T HN 0.442 nan 8.240 nan 0.000 0.439 53 V N 0.438 120.027 119.914 -0.542 0.000 2.850 53 V HA 0.851 4.972 4.120 0.000 0.000 0.315 53 V C -1.128 174.531 176.094 -0.724 0.000 1.064 53 V CA -1.098 60.884 62.300 -0.530 0.000 0.979 53 V CB 1.240 32.910 31.823 -0.254 0.000 1.039 53 V HN 0.772 nan 8.190 nan 0.000 0.452 54 F N 2.236 122.051 119.950 -0.226 0.000 2.460 54 F HA 0.611 5.138 4.527 0.000 0.000 0.341 54 F C 0.611 176.348 175.800 -0.106 0.000 1.130 54 F CA -0.667 57.208 58.000 -0.210 0.000 0.962 54 F CB 1.423 40.129 39.000 -0.491 0.000 1.171 54 F HN 0.954 nan 8.300 nan 0.000 0.436 55 C N 1.056 120.409 119.300 0.087 0.000 2.459 55 C HA 0.780 5.241 4.460 0.000 0.000 0.374 55 C C 1.546 176.477 174.990 -0.099 0.000 1.241 55 C CA -0.256 58.671 59.018 -0.151 0.000 2.352 55 C CB 0.780 28.062 27.740 -0.762 0.000 2.490 55 C HN 1.027 nan 8.230 nan 0.000 0.583 56 A N 1.917 124.693 122.820 -0.073 0.000 2.067 56 A HA 0.456 4.777 4.320 0.000 0.000 0.219 56 A C 1.204 178.737 177.584 -0.085 0.000 1.158 56 A CA 1.190 53.225 52.037 -0.004 0.000 0.661 56 A CB -0.748 18.313 19.000 0.103 0.000 0.801 56 A HN 2.148 nan 8.150 nan 0.000 0.452 57 G N -0.208 108.484 108.800 -0.179 0.000 2.455 57 G HA2 0.458 4.419 3.960 0.000 0.000 0.298 57 G HA3 0.458 4.419 3.960 0.000 0.000 0.298 57 G C -0.825 173.936 174.900 -0.232 0.000 1.349 57 G CA -1.056 43.962 45.100 -0.135 0.000 1.220 57 G HN 0.364 nan 8.290 nan 0.000 0.598 58 R N 1.235 121.635 120.500 -0.167 0.000 2.438 58 R HA 0.520 4.860 4.340 0.000 0.000 0.287 58 R C 0.337 176.635 176.300 -0.003 0.000 1.077 58 R CA -0.403 55.618 56.100 -0.133 0.000 1.034 58 R CB 0.735 31.052 30.300 0.029 0.000 0.993 58 R HN 0.542 nan 8.270 nan 0.000 0.459 59 T N -1.191 113.410 114.554 0.078 0.000 2.902 59 T HA 0.214 4.564 4.350 0.000 0.000 0.283 59 T C -0.002 174.784 174.700 0.144 0.000 1.009 59 T CA -1.047 61.128 62.100 0.124 0.000 1.051 59 T CB 1.622 70.601 68.868 0.186 0.000 0.999 59 T HN 0.377 nan 8.240 nan 0.000 0.474 60 D N 1.233 121.689 120.400 0.093 0.000 2.360 60 D HA 0.372 5.013 4.640 0.000 0.000 0.242 60 D C 0.555 176.920 176.300 0.108 0.000 1.184 60 D CA -0.080 53.983 54.000 0.106 0.000 0.930 60 D CB 0.899 41.764 40.800 0.109 0.000 1.161 60 D HN 0.940 nan 8.370 nan 0.000 0.447 61 A N 0.198 123.083 122.820 0.109 0.000 2.561 61 A HA 0.389 4.709 4.320 0.000 0.000 0.251 61 A C 1.277 178.882 177.584 0.035 0.000 1.062 61 A CA 0.939 53.031 52.037 0.093 0.000 0.761 61 A CB -0.393 18.625 19.000 0.030 0.000 0.986 61 A HN 0.747 nan 8.150 nan 0.000 0.510 62 G N 1.522 110.348 108.800 0.044 0.000 2.424 62 G HA2 -0.178 3.782 3.960 0.000 0.000 0.207 62 G HA3 -0.178 3.782 3.960 0.000 0.000 0.207 62 G C 0.328 175.060 174.900 -0.281 0.000 1.061 62 G CA -0.131 44.934 45.100 -0.058 0.000 0.657 62 G HN 1.436 nan 8.290 nan 0.000 0.508 63 V N 3.063 122.842 119.914 -0.224 0.000 2.673 63 V HA 0.425 4.545 4.120 0.000 0.000 0.303 63 V C 0.939 176.821 176.094 -0.353 0.000 1.046 63 V CA 0.339 62.417 62.300 -0.370 0.000 1.126 63 V CB 0.616 32.375 31.823 -0.107 0.000 0.934 63 V HN 0.545 nan 8.190 nan 0.000 0.487 64 H N 1.350 120.240 119.070 -0.300 0.000 2.530 64 H HA 0.792 5.348 4.556 0.000 0.000 0.342 64 H C 0.458 175.442 175.328 -0.574 0.000 1.312 64 H CA -0.180 55.614 56.048 -0.423 0.000 1.376 64 H CB 1.223 30.641 29.762 -0.574 0.000 1.692 64 H HN 0.870 nan 8.280 nan 0.000 0.622 65 G N -1.169 107.131 108.800 -0.834 0.000 2.746 65 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 65 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 65 G C -0.031 174.622 174.900 -0.412 0.000 1.426 65 G CA -0.380 44.279 45.100 -0.735 0.000 0.989 65 G HN 0.750 nan 8.290 nan 0.000 0.520 66 T N -1.792 112.658 114.554 -0.174 0.000 3.080 66 T HA 0.298 4.648 4.350 0.000 0.000 0.280 66 T C 1.347 176.033 174.700 -0.024 0.000 0.926 66 T CA 1.008 63.060 62.100 -0.080 0.000 0.883 66 T CB 0.893 69.719 68.868 -0.069 0.000 1.194 66 T HN 1.166 nan 8.240 nan 0.000 0.541 67 G N 0.810 109.587 108.800 -0.038 0.000 3.528 67 G HA2 0.317 4.277 3.960 0.000 0.000 0.266 67 G HA3 0.317 4.277 3.960 0.000 0.000 0.266 67 G C 0.191 175.118 174.900 0.044 0.000 1.004 67 G CA -0.358 44.762 45.100 0.033 0.000 0.853 67 G HN 0.448 nan 8.290 nan 0.000 0.501 68 Q N 1.121 120.917 119.800 -0.007 0.000 2.333 68 Q HA 0.322 4.662 4.340 0.000 0.000 0.299 68 Q C -0.541 175.465 176.000 0.010 0.000 1.067 68 Q CA 0.644 56.429 55.803 -0.029 0.000 0.943 68 Q CB 0.959 29.699 28.738 0.003 0.000 1.233 68 Q HN 0.041 nan 8.270 nan 0.000 0.401 69 V N 5.130 125.066 119.914 0.037 0.000 2.638 69 V HA 0.662 4.783 4.120 0.000 0.000 0.306 69 V C -0.624 175.521 176.094 0.085 0.000 1.052 69 V CA -0.490 61.872 62.300 0.102 0.000 0.885 69 V CB 1.693 33.736 31.823 0.367 0.000 0.999 69 V HN 0.740 nan 8.190 nan 0.000 0.424 70 V N 1.181 121.133 119.914 0.063 0.000 3.102 70 V HA 0.830 4.950 4.120 0.000 0.000 0.312 70 V C -0.855 175.375 176.094 0.227 0.000 1.135 70 V CA -0.500 61.875 62.300 0.126 0.000 1.022 70 V CB 2.197 34.086 31.823 0.110 0.000 1.056 70 V HN 1.135 nan 8.190 nan 0.000 0.436 71 H N 1.010 120.205 119.070 0.209 0.000 2.980 71 H HA 0.845 5.401 4.556 0.001 0.000 0.367 71 H C -1.820 173.690 175.328 0.304 0.000 1.206 71 H CA -0.670 55.493 56.048 0.192 0.000 1.126 71 H CB 2.314 32.179 29.762 0.172 0.000 1.838 71 H HN 1.004 nan 8.280 nan 0.000 0.552 72 F N -1.056 118.889 119.950 -0.008 0.000 2.831 72 F HA 0.640 5.168 4.527 0.001 0.000 0.318 72 F C -1.719 174.113 175.800 0.053 0.000 1.174 72 F CA -1.177 56.778 58.000 -0.075 0.000 0.918 72 F CB 1.497 40.374 39.000 -0.206 0.000 1.364 72 F HN 0.540 nan 8.300 nan 0.000 0.475 73 E N 0.486 120.765 120.200 0.132 0.000 2.246 73 E HA 0.496 4.846 4.350 0.000 0.000 0.266 73 E C -1.481 175.220 176.600 0.170 0.000 0.880 73 E CA -0.912 55.528 56.400 0.067 0.000 0.762 73 E CB 2.418 32.191 29.700 0.122 0.000 1.180 73 E HN 0.759 nan 8.360 nan 0.000 0.416 74 T N 0.236 114.899 114.554 0.181 0.000 2.876 74 T HA 0.227 4.578 4.350 0.000 0.000 0.289 74 T C 0.994 175.893 174.700 0.330 0.000 1.014 74 T CA -0.409 61.860 62.100 0.281 0.000 0.986 74 T CB 1.437 70.544 68.868 0.399 0.000 1.021 74 T HN 0.506 nan 8.240 nan 0.000 0.458 75 T N 1.319 116.036 114.554 0.272 0.000 3.067 75 T HA 0.366 4.717 4.350 0.000 0.000 0.261 75 T C 0.944 175.854 174.700 0.350 0.000 1.110 75 T CA 0.315 62.578 62.100 0.271 0.000 1.113 75 T CB -0.127 68.839 68.868 0.163 0.000 0.917 75 T HN 0.775 nan 8.240 nan 0.000 0.499 76 A N 1.357 124.355 122.820 0.296 0.000 2.331 76 A HA 0.675 4.996 4.320 0.000 0.000 0.283 76 A C -0.379 177.275 177.584 0.117 0.000 1.142 76 A CA -0.746 51.413 52.037 0.203 0.000 0.812 76 A CB 0.254 19.353 19.000 0.166 0.000 1.074 76 A HN 0.532 nan 8.150 nan 0.000 0.497 77 L N 3.627 124.827 121.223 -0.038 0.000 2.262 77 L HA 0.514 4.854 4.340 0.000 0.000 0.288 77 L C -0.276 176.494 176.870 -0.167 0.000 1.035 77 L CA -0.187 54.498 54.840 -0.258 0.000 0.820 77 L CB 0.415 42.327 42.059 -0.245 0.000 1.204 77 L HN 0.653 nan 8.230 nan 0.000 0.424 78 R N 4.618 125.016 120.500 -0.170 0.000 2.637 78 R HA 0.414 4.754 4.340 0.000 0.000 0.291 78 R C -0.550 175.578 176.300 -0.288 0.000 0.963 78 R CA -0.891 54.972 56.100 -0.395 0.000 0.901 78 R CB 1.808 31.488 30.300 -1.034 0.000 1.160 78 R HN 0.566 nan 8.270 nan 0.000 0.457 79 K N 1.412 121.670 120.400 -0.236 0.000 2.187 79 K HA 0.026 4.346 4.320 0.000 0.000 0.247 79 K C -0.070 176.480 176.600 -0.083 0.000 1.019 79 K CA -0.061 56.160 56.287 -0.110 0.000 0.893 79 K CB 0.555 33.007 32.500 -0.081 0.000 1.025 79 K HN 0.274 nan 8.250 nan 0.000 0.500 80 D N 1.322 121.749 120.400 0.044 0.000 2.177 80 D HA -0.238 4.402 4.640 0.000 0.000 0.189 80 D C 1.865 178.213 176.300 0.080 0.000 1.002 80 D CA 2.967 57.047 54.000 0.134 0.000 0.845 80 D CB -0.718 40.149 40.800 0.113 0.000 0.960 80 D HN 0.698 nan 8.370 nan 0.000 0.447 81 A N 0.779 123.608 122.820 0.014 0.000 1.971 81 A HA -0.217 4.103 4.320 0.000 0.000 0.222 81 A C 2.301 179.850 177.584 -0.058 0.000 1.182 81 A CA 2.949 54.983 52.037 -0.006 0.000 0.649 81 A CB -0.947 18.038 19.000 -0.026 0.000 0.818 81 A HN 0.295 nan 8.150 nan 0.000 0.458 82 A N -1.477 121.228 122.820 -0.191 0.000 1.940 82 A HA -0.171 4.149 4.320 0.000 0.000 0.219 82 A C 2.014 179.425 177.584 -0.289 0.000 1.176 82 A CA 1.417 53.240 52.037 -0.356 0.000 0.631 82 A CB -0.849 17.760 19.000 -0.650 0.000 0.814 82 A HN 0.814 nan 8.150 nan 0.000 0.446 83 W N 0.141 121.454 121.300 0.022 0.000 2.494 83 W HA -0.028 4.632 4.660 0.000 0.000 0.286 83 W C 2.671 179.202 176.519 0.018 0.000 1.218 83 W CA 1.106 58.475 57.345 0.040 0.000 1.313 83 W CB -0.291 29.225 29.460 0.094 0.000 1.105 83 W HN 0.464 nan 8.180 nan 0.000 0.561 84 T N -0.792 113.905 114.554 0.238 0.000 3.139 84 T HA -0.044 4.307 4.350 0.000 0.000 0.226 84 T C 1.738 176.485 174.700 0.078 0.000 1.010 84 T CA 0.745 62.931 62.100 0.144 0.000 1.487 84 T CB -0.943 68.007 68.868 0.137 0.000 1.204 84 T HN -0.015 nan 8.240 nan 0.000 0.437 85 L N 1.586 122.840 121.223 0.050 0.000 2.129 85 L HA -0.005 4.336 4.340 0.000 0.000 0.212 85 L C 3.026 179.897 176.870 0.001 0.000 1.087 85 L CA 1.514 56.366 54.840 0.020 0.000 0.757 85 L CB -1.292 40.771 42.059 0.007 0.000 0.896 85 L HN 0.626 nan 8.230 nan 0.000 0.434 86 G N -0.148 108.644 108.800 -0.013 0.000 2.505 86 G HA2 -0.185 3.776 3.960 0.000 0.000 0.214 86 G HA3 -0.185 3.776 3.960 0.000 0.000 0.214 86 G C 1.556 176.446 174.900 -0.017 0.000 1.237 86 G CA 0.868 45.941 45.100 -0.044 0.000 0.802 86 G HN 0.135 nan 8.290 nan 0.000 0.549 87 V N 1.782 121.711 119.914 0.024 0.000 2.278 87 V HA -0.275 3.845 4.120 0.000 0.000 0.251 87 V C 2.749 178.842 176.094 -0.002 0.000 1.062 87 V CA 2.168 64.483 62.300 0.025 0.000 1.038 87 V CB -0.687 31.180 31.823 0.074 0.000 0.646 87 V HN 0.311 nan 8.190 nan 0.000 0.447 88 N N 0.433 119.139 118.700 0.010 0.000 2.094 88 N HA -0.173 4.568 4.740 0.000 0.000 0.191 88 N C 1.760 177.267 175.510 -0.006 0.000 1.023 88 N CA 1.761 54.812 53.050 0.003 0.000 0.857 88 N CB -0.584 37.911 38.487 0.014 0.000 1.013 88 N HN 0.540 nan 8.380 nan 0.000 0.426 89 A N 0.228 123.042 122.820 -0.010 0.000 2.121 89 A HA -0.036 4.284 4.320 0.000 0.000 0.218 89 A C 1.705 179.276 177.584 -0.021 0.000 1.154 89 A CA 1.054 53.082 52.037 -0.015 0.000 0.679 89 A CB -0.147 18.840 19.000 -0.021 0.000 0.795 89 A HN 0.289 nan 8.150 nan 0.000 0.458 90 N N -0.930 117.754 118.700 -0.027 0.000 2.250 90 N HA 0.204 4.944 4.740 0.000 0.000 0.190 90 N C 0.146 175.633 175.510 -0.039 0.000 1.116 90 N CA 0.010 53.039 53.050 -0.035 0.000 0.881 90 N CB 0.360 38.822 38.487 -0.043 0.000 1.006 90 N HN 0.374 nan 8.380 nan 0.000 0.491 91 L N 1.835 123.037 121.223 -0.035 0.000 2.439 91 L HA 0.304 4.644 4.340 0.000 0.000 0.261 91 L C -1.945 174.919 176.870 -0.011 0.000 1.153 91 L CA -1.451 53.367 54.840 -0.038 0.000 0.808 91 L CB 0.472 42.507 42.059 -0.041 0.000 1.126 91 L HN -0.208 nan 8.230 nan 0.000 0.460 92 P HA 0.070 nan 4.420 nan 0.000 0.274 92 P C 0.493 177.823 177.300 0.050 0.000 1.246 92 P CA -0.208 62.919 63.100 0.044 0.000 0.795 92 P CB 0.670 32.439 31.700 0.115 0.000 1.006 93 G N 1.015 109.843 108.800 0.048 0.000 2.432 93 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 93 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 93 G C 0.737 175.677 174.900 0.067 0.000 1.135 93 G CA 0.890 46.016 45.100 0.043 0.000 0.767 93 G HN 0.600 nan 8.290 nan 0.000 0.550 94 D N -0.015 120.453 120.400 0.113 0.000 2.234 94 D HA 0.016 4.656 4.640 0.000 0.000 0.205 94 D C 1.130 177.542 176.300 0.187 0.000 0.962 94 D CA 0.308 54.405 54.000 0.161 0.000 0.855 94 D CB -0.068 40.882 40.800 0.250 0.000 0.951 94 D HN 0.368 nan 8.370 nan 0.000 0.500 95 I N 0.286 120.941 120.570 0.140 0.000 2.498 95 I HA 0.627 4.797 4.170 0.000 0.000 0.301 95 I C -0.223 175.930 176.117 0.060 0.000 0.984 95 I CA -1.115 60.239 61.300 0.092 0.000 1.204 95 I CB 1.826 39.789 38.000 -0.061 0.000 1.362 95 I HN 0.035 nan 8.210 nan 0.000 0.471 96 A N 4.284 127.146 122.820 0.070 0.000 2.605 96 A HA 0.675 4.995 4.320 0.000 0.000 0.294 96 A C -1.317 176.280 177.584 0.020 0.000 1.062 96 A CA -0.525 51.534 52.037 0.036 0.000 0.682 96 A CB 1.376 20.400 19.000 0.040 0.000 1.278 96 A HN 0.341 nan 8.150 nan 0.000 0.410 97 V N 2.306 122.217 119.914 -0.004 0.000 2.465 97 V HA 0.343 4.463 4.120 0.000 0.000 0.279 97 V C 1.147 177.217 176.094 -0.041 0.000 1.045 97 V CA -0.232 62.041 62.300 -0.046 0.000 0.938 97 V CB 1.105 32.913 31.823 -0.025 0.000 0.986 97 V HN 0.987 nan 8.190 nan 0.000 0.467 98 R N 3.346 123.770 120.500 -0.127 0.000 2.206 98 R HA 0.208 4.548 4.340 0.000 0.000 0.198 98 R C -0.109 176.272 176.300 0.135 0.000 0.986 98 R CA 0.594 56.688 56.100 -0.010 0.000 1.029 98 R CB 0.591 30.913 30.300 0.037 0.000 0.966 98 R HN 0.855 nan 8.270 nan 0.000 0.487 99 W N -2.019 119.316 121.300 0.059 0.000 3.499 99 W HA 0.421 5.082 4.660 0.001 0.000 0.288 99 W C -2.040 174.508 176.519 0.050 0.000 1.258 99 W CA -1.017 56.358 57.345 0.050 0.000 1.203 99 W CB 0.318 29.797 29.460 0.032 0.000 1.325 99 W HN -0.319 nan 8.180 nan 0.000 0.564 100 V N 2.683 122.870 119.914 0.454 0.000 2.881 100 V HA 0.858 4.978 4.120 0.000 0.000 0.316 100 V C -1.110 175.216 176.094 0.388 0.000 1.070 100 V CA -0.587 61.907 62.300 0.323 0.000 0.976 100 V CB 1.971 33.946 31.823 0.253 0.000 1.038 100 V HN 0.603 nan 8.190 nan 0.000 0.446 101 K N 2.981 123.514 120.400 0.222 0.000 2.610 101 K HA 0.322 4.643 4.320 0.000 0.000 0.274 101 K C -0.699 175.863 176.600 -0.063 0.000 1.049 101 K CA 0.219 56.561 56.287 0.091 0.000 0.945 101 K CB 0.996 33.544 32.500 0.080 0.000 1.313 101 K HN 0.928 nan 8.250 nan 0.000 0.463 102 T N 1.188 115.700 114.554 -0.070 0.000 2.853 102 T HA 0.469 4.820 4.350 0.000 0.000 0.298 102 T C 0.615 175.232 174.700 -0.138 0.000 0.978 102 T CA -0.148 61.885 62.100 -0.111 0.000 1.152 102 T CB 0.263 69.116 68.868 -0.025 0.000 0.914 102 T HN 0.558 nan 8.240 nan 0.000 0.539 103 V N 0.414 120.205 119.914 -0.205 0.000 3.046 103 V HA 0.781 4.901 4.120 0.000 0.000 0.316 103 V C -2.733 173.317 176.094 -0.074 0.000 1.104 103 V CA -3.078 59.092 62.300 -0.217 0.000 1.006 103 V CB 1.079 32.546 31.823 -0.593 0.000 1.058 103 V HN 0.610 nan 8.190 nan 0.000 0.440 104 P HA 0.214 nan 4.420 nan 0.000 0.275 104 P C 0.061 177.413 177.300 0.087 0.000 1.270 104 P CA 0.034 63.187 63.100 0.088 0.000 0.791 104 P CB 0.459 32.261 31.700 0.170 0.000 1.089 105 D N -0.598 119.850 120.400 0.080 0.000 2.234 105 D HA -0.134 4.507 4.640 0.000 0.000 0.205 105 D C 0.926 177.285 176.300 0.099 0.000 0.962 105 D CA 0.845 54.885 54.000 0.068 0.000 0.855 105 D CB -0.349 40.480 40.800 0.049 0.000 0.951 105 D HN 0.346 nan 8.370 nan 0.000 0.500 106 D N -0.794 119.699 120.400 0.155 0.000 2.363 106 D HA -0.116 4.524 4.640 0.000 0.000 0.226 106 D C 0.411 176.844 176.300 0.221 0.000 1.020 106 D CA -0.228 53.883 54.000 0.185 0.000 0.892 106 D CB -0.802 40.123 40.800 0.208 0.000 0.900 106 D HN 0.207 nan 8.370 nan 0.000 0.531 107 F N 1.363 121.288 119.950 -0.041 0.000 2.377 107 F HA 0.427 4.954 4.527 0.000 0.000 0.328 107 F C -0.146 175.459 175.800 -0.326 0.000 1.094 107 F CA -0.552 57.245 58.000 -0.339 0.000 1.093 107 F CB 0.954 39.617 39.000 -0.561 0.000 1.214 107 F HN -0.035 nan 8.300 nan 0.000 0.518 108 H N 4.614 123.009 119.070 -1.125 0.000 3.298 108 H HA 0.276 4.832 4.556 0.000 0.000 0.328 108 H C 0.286 175.249 175.328 -0.608 0.000 1.278 108 H CA -0.224 55.377 56.048 -0.744 0.000 1.609 108 H CB 1.173 30.781 29.762 -0.256 0.000 2.082 108 H HN 0.828 nan 8.280 nan 0.000 0.465 109 A N 4.814 127.569 122.820 -0.109 0.000 1.916 109 A HA -0.333 3.987 4.320 0.000 0.000 0.224 109 A C 2.382 180.099 177.584 0.222 0.000 1.366 109 A CA 2.608 54.764 52.037 0.197 0.000 0.692 109 A CB -0.525 18.683 19.000 0.347 0.000 0.841 109 A HN 0.745 nan 8.150 nan 0.000 0.480 110 R N -1.992 118.615 120.500 0.179 0.000 2.051 110 R HA -0.010 4.331 4.340 0.000 0.000 0.225 110 R C 1.946 178.116 176.300 -0.217 0.000 1.155 110 R CA 1.628 57.640 56.100 -0.145 0.000 0.945 110 R CB -0.436 29.579 30.300 -0.474 0.000 0.840 110 R HN 0.438 nan 8.270 nan 0.000 0.432 111 F N 0.749 120.596 119.950 -0.173 0.000 2.333 111 F HA -0.016 4.511 4.527 0.000 0.000 0.300 111 F C 2.331 178.040 175.800 -0.153 0.000 1.083 111 F CA 0.781 58.624 58.000 -0.261 0.000 1.395 111 F CB -0.322 38.378 39.000 -0.500 0.000 1.056 111 F HN 0.037 nan 8.300 nan 0.000 0.529 112 S N -0.619 115.084 115.700 0.006 0.000 2.501 112 S HA 0.268 4.739 4.470 0.000 0.000 0.220 112 S C 1.233 175.854 174.600 0.036 0.000 0.997 112 S CA 0.187 58.386 58.200 -0.001 0.000 0.919 112 S CB -0.420 62.597 63.200 -0.305 0.000 0.778 112 S HN 0.216 nan 8.310 nan 0.000 0.523 113 A N 2.208 124.966 122.820 -0.104 0.000 2.545 113 A HA 0.264 4.584 4.320 0.000 0.000 0.253 113 A C 1.526 179.002 177.584 -0.180 0.000 1.074 113 A CA 0.474 52.272 52.037 -0.397 0.000 0.760 113 A CB -0.017 18.771 19.000 -0.353 0.000 1.005 113 A HN 0.388 nan 8.150 nan 0.000 0.506 114 T N -0.153 114.299 114.554 -0.170 0.000 3.054 114 T HA 0.478 4.828 4.350 0.000 0.000 0.259 114 T C 0.461 175.128 174.700 -0.055 0.000 1.092 114 T CA 1.035 63.099 62.100 -0.059 0.000 1.121 114 T CB -0.181 68.682 68.868 -0.009 0.000 0.912 114 T HN 2.129 nan 8.240 nan 0.000 0.489 115 A N 0.345 123.118 122.820 -0.079 0.000 2.572 115 A HA 0.673 4.993 4.320 0.000 0.000 0.303 115 A C -1.063 176.526 177.584 0.009 0.000 1.059 115 A CA -1.141 50.879 52.037 -0.028 0.000 0.788 115 A CB 0.936 19.929 19.000 -0.011 0.000 1.282 115 A HN 0.271 nan 8.150 nan 0.000 0.397 116 R N 0.403 120.980 120.500 0.129 0.000 2.553 116 R HA 0.856 5.197 4.340 0.000 0.000 0.263 116 R C 0.300 176.774 176.300 0.290 0.000 1.066 116 R CA -0.394 55.822 56.100 0.192 0.000 1.135 116 R CB 0.752 31.241 30.300 0.315 0.000 1.148 116 R HN 0.777 nan 8.270 nan 0.000 0.558 117 R N 0.650 121.236 120.500 0.144 0.000 2.584 117 R HA 0.399 4.739 4.340 0.000 0.000 0.276 117 R C -1.590 174.701 176.300 -0.016 0.000 1.046 117 R CA -0.510 55.679 56.100 0.149 0.000 0.906 117 R CB 0.948 31.308 30.300 0.099 0.000 1.215 117 R HN 0.541 nan 8.270 nan 0.000 0.449 118 Y N 1.371 121.628 120.300 -0.072 0.000 2.602 118 Y HA 0.598 5.149 4.550 0.000 0.000 0.342 118 Y C -0.105 175.801 175.900 0.009 0.000 1.029 118 Y CA -0.862 57.190 58.100 -0.081 0.000 1.080 118 Y CB 2.302 40.630 38.460 -0.220 0.000 1.284 118 Y HN 0.338 nan 8.280 nan 0.000 0.485 119 R N 1.077 121.709 120.500 0.221 0.000 2.574 119 R HA 0.348 4.688 4.340 0.000 0.000 0.288 119 R C -2.097 174.377 176.300 0.289 0.000 1.004 119 R CA -1.010 55.206 56.100 0.194 0.000 0.895 119 R CB 2.389 32.736 30.300 0.078 0.000 1.191 119 R HN 0.716 nan 8.270 nan 0.000 0.444 120 Y N 3.756 124.135 120.300 0.131 0.000 2.328 120 Y HA 0.367 4.917 4.550 0.000 0.000 0.337 120 Y C -0.485 175.508 175.900 0.155 0.000 0.966 120 Y CA -0.947 57.237 58.100 0.140 0.000 1.136 120 Y CB 1.058 39.560 38.460 0.069 0.000 1.170 120 Y HN 0.394 nan 8.280 nan 0.000 0.470 121 I N 8.201 128.695 120.570 -0.126 0.000 2.297 121 I HA 0.262 4.432 4.170 0.000 0.000 0.291 121 I C -0.400 175.757 176.117 0.067 0.000 1.033 121 I CA -0.468 60.843 61.300 0.018 0.000 1.253 121 I CB 0.604 38.623 38.000 0.032 0.000 1.396 121 I HN 0.556 nan 8.210 nan 0.000 0.476 122 I N 7.039 127.771 120.570 0.271 0.000 2.354 122 I HA 0.161 4.331 4.170 0.000 0.000 0.286 122 I C -0.611 175.787 176.117 0.468 0.000 1.007 122 I CA -0.963 60.547 61.300 0.351 0.000 1.167 122 I CB 1.205 39.401 38.000 0.328 0.000 1.320 122 I HN 0.383 nan 8.210 nan 0.000 0.458 123 Y N 6.837 127.343 120.300 0.343 0.000 2.556 123 Y HA 0.234 4.784 4.550 0.000 0.000 0.352 123 Y C 0.158 176.190 175.900 0.221 0.000 1.006 123 Y CA -0.790 57.431 58.100 0.202 0.000 1.277 123 Y CB 0.328 38.920 38.460 0.219 0.000 1.136 123 Y HN 0.529 nan 8.280 nan 0.000 0.523 124 N N 4.915 123.519 118.700 -0.160 0.000 2.719 124 N HA 0.173 4.914 4.740 0.000 0.000 0.243 124 N C -1.706 173.631 175.510 -0.288 0.000 1.104 124 N CA -0.007 52.982 53.050 -0.102 0.000 0.981 124 N CB -0.233 38.282 38.487 0.048 0.000 1.290 124 N HN 0.753 nan 8.380 nan 0.000 0.513 125 H N 0.259 119.052 119.070 -0.462 0.000 3.046 125 H HA 0.307 4.863 4.556 0.001 0.000 0.361 125 H C 0.559 175.721 175.328 -0.276 0.000 1.235 125 H CA -0.817 54.966 56.048 -0.442 0.000 1.146 125 H CB 1.135 30.453 29.762 -0.740 0.000 1.859 125 H HN 0.229 nan 8.280 nan 0.000 0.548 126 R N 2.175 122.026 120.500 -1.081 0.000 2.120 126 R HA 0.077 4.417 4.340 0.000 0.000 0.234 126 R C -0.166 175.645 176.300 -0.816 0.000 1.123 126 R CA 1.039 56.507 56.100 -1.053 0.000 0.975 126 R CB 0.007 29.829 30.300 -0.798 0.000 0.866 126 R HN 0.514 nan 8.270 nan 0.000 0.446 127 L N 2.372 123.225 121.223 -0.616 0.000 2.309 127 L HA 0.329 4.669 4.340 0.000 0.000 0.282 127 L C 0.042 176.878 176.870 -0.056 0.000 1.036 127 L CA -1.051 53.710 54.840 -0.131 0.000 0.806 127 L CB 1.632 43.727 42.059 0.060 0.000 1.220 127 L HN 0.225 nan 8.230 nan 0.000 0.429 128 R N 2.844 123.159 120.500 -0.308 0.000 2.734 128 R HA 0.290 4.631 4.340 0.000 0.000 0.266 128 R C -2.487 173.728 176.300 -0.142 0.000 1.044 128 R CA -1.079 54.669 56.100 -0.586 0.000 1.128 128 R CB -0.346 29.758 30.300 -0.325 0.000 1.010 128 R HN 0.313 nan 8.270 nan 0.000 0.461 129 P HA 0.150 nan 4.420 nan 0.000 0.278 129 P C -0.798 176.396 177.300 -0.177 0.000 1.258 129 P CA -0.379 62.522 63.100 -0.331 0.000 0.811 129 P CB 1.805 33.050 31.700 -0.758 0.000 1.063 130 A N 1.032 123.756 122.820 -0.159 0.000 1.995 130 A HA 0.213 4.533 4.320 0.000 0.000 0.200 130 A C 0.657 178.197 177.584 -0.074 0.000 1.566 130 A CA 0.347 52.333 52.037 -0.085 0.000 0.895 130 A CB -0.519 18.446 19.000 -0.058 0.000 1.046 130 A HN 0.350 nan 8.150 nan 0.000 0.523 131 V N 1.198 121.062 119.914 -0.084 0.000 2.446 131 V HA 0.272 4.392 4.120 0.000 0.000 0.276 131 V C 0.730 176.786 176.094 -0.064 0.000 1.030 131 V CA 0.645 62.910 62.300 -0.057 0.000 1.033 131 V CB 0.291 32.092 31.823 -0.037 0.000 0.993 131 V HN 0.708 nan 8.190 nan 0.000 0.477 132 L N 4.726 125.920 121.223 -0.049 0.000 3.938 132 L HA -0.228 4.113 4.340 0.000 0.000 0.405 132 L C 1.909 178.765 176.870 -0.023 0.000 1.202 132 L CA 1.219 56.032 54.840 -0.045 0.000 0.920 132 L CB -1.293 40.730 42.059 -0.060 0.000 2.054 132 L HN 0.997 nan 8.230 nan 0.000 0.815 133 S N -1.749 113.937 115.700 -0.025 0.000 2.493 133 S HA -0.131 4.339 4.470 0.000 0.000 0.243 133 S C 1.548 176.170 174.600 0.037 0.000 0.991 133 S CA 1.248 59.446 58.200 -0.004 0.000 0.957 133 S CB -0.132 63.063 63.200 -0.009 0.000 0.756 133 S HN 0.553 nan 8.310 nan 0.000 0.521 134 K N 0.247 120.669 120.400 0.037 0.000 2.374 134 K HA 0.313 4.633 4.320 0.000 0.000 0.202 134 K C 1.469 178.143 176.600 0.124 0.000 1.040 134 K CA 0.682 57.014 56.287 0.075 0.000 1.085 134 K CB 0.413 32.954 32.500 0.068 0.000 0.873 134 K HN 0.463 nan 8.250 nan 0.000 0.539 135 G N 0.992 109.838 108.800 0.076 0.000 3.159 135 G HA2 0.187 4.147 3.960 0.000 0.000 0.232 135 G HA3 0.187 4.147 3.960 0.000 0.000 0.232 135 G C 0.220 175.232 174.900 0.186 0.000 1.116 135 G CA 0.127 45.296 45.100 0.115 0.000 0.767 135 G HN 0.073 nan 8.290 nan 0.000 0.547 136 V N -2.848 117.144 119.914 0.130 0.000 3.007 136 V HA 0.764 4.885 4.120 0.000 0.000 0.311 136 V C -0.675 175.508 176.094 0.149 0.000 1.120 136 V CA -0.775 61.610 62.300 0.143 0.000 0.980 136 V CB 1.582 33.534 31.823 0.214 0.000 1.033 136 V HN -0.098 nan 8.190 nan 0.000 0.429 137 T N 3.472 118.100 114.554 0.123 0.000 2.806 137 T HA 0.364 4.715 4.350 0.000 0.000 0.290 137 T C -0.387 174.541 174.700 0.379 0.000 0.966 137 T CA 0.058 62.280 62.100 0.202 0.000 1.060 137 T CB -0.011 68.955 68.868 0.164 0.000 0.927 137 T HN 0.938 nan 8.240 nan 0.000 0.485 138 H N 3.310 122.552 119.070 0.288 0.000 2.594 138 H HA 0.375 4.932 4.556 0.000 0.000 0.304 138 H C -1.465 174.073 175.328 0.351 0.000 1.068 138 H CA -0.714 55.531 56.048 0.328 0.000 1.308 138 H CB 0.342 30.271 29.762 0.279 0.000 1.409 138 H HN 0.434 nan 8.280 nan 0.000 0.460 139 F N 7.011 126.885 119.950 -0.127 0.000 2.434 139 F HA 0.104 4.631 4.527 0.000 0.000 0.355 139 F C -0.226 175.429 175.800 -0.242 0.000 1.115 139 F CA -0.869 57.037 58.000 -0.157 0.000 1.010 139 F CB 0.360 39.380 39.000 0.033 0.000 1.234 139 F HN 0.612 nan 8.300 nan 0.000 0.439 140 Y N 3.291 123.050 120.300 -0.901 0.000 1.993 140 Y HA -0.198 4.352 4.550 0.001 0.000 0.267 140 Y C 0.943 176.508 175.900 -0.557 0.000 1.155 140 Y CA 1.958 59.673 58.100 -0.642 0.000 1.105 140 Y CB -0.431 37.724 38.460 -0.508 0.000 0.960 140 Y HN 0.497 nan 8.280 nan 0.000 0.486 141 E N 1.847 121.765 120.200 -0.471 0.000 2.452 141 E HA -0.018 4.332 4.350 0.000 0.000 0.261 141 E C -2.381 174.194 176.600 -0.042 0.000 0.987 141 E CA -1.491 54.766 56.400 -0.239 0.000 0.926 141 E CB 0.114 29.663 29.700 -0.251 0.000 0.934 141 E HN 0.175 nan 8.360 nan 0.000 0.452 142 P HA -0.050 nan 4.420 nan 0.000 0.261 142 P C -0.739 176.676 177.300 0.191 0.000 1.203 142 P CA 0.504 63.659 63.100 0.093 0.000 0.767 142 P CB 0.308 32.035 31.700 0.045 0.000 0.785 143 L N 3.306 124.665 121.223 0.227 0.000 2.375 143 L HA 0.302 4.642 4.340 0.000 0.000 0.271 143 L C 0.958 177.938 176.870 0.184 0.000 1.107 143 L CA -0.130 54.854 54.840 0.239 0.000 0.806 143 L CB 0.652 42.850 42.059 0.232 0.000 1.146 143 L HN 0.281 nan 8.230 nan 0.000 0.447 144 D N 1.564 122.082 120.400 0.196 0.000 2.479 144 D HA 0.287 4.927 4.640 0.000 0.000 0.247 144 D C 0.729 177.114 176.300 0.143 0.000 1.119 144 D CA -0.215 53.895 54.000 0.184 0.000 0.922 144 D CB 1.629 42.592 40.800 0.271 0.000 1.014 144 D HN 0.597 nan 8.370 nan 0.000 0.510 145 A N 4.152 127.047 122.820 0.126 0.000 1.884 145 A HA -0.247 4.073 4.320 0.000 0.000 0.219 145 A C 1.947 179.605 177.584 0.123 0.000 1.197 145 A CA 1.312 53.420 52.037 0.118 0.000 0.637 145 A CB -0.251 18.808 19.000 0.098 0.000 0.827 145 A HN 0.549 nan 8.150 nan 0.000 0.450 146 E N -0.649 119.617 120.200 0.111 0.000 2.026 146 E HA -0.270 4.081 4.350 0.000 0.000 0.206 146 E C 2.205 178.884 176.600 0.132 0.000 1.028 146 E CA 1.600 58.070 56.400 0.117 0.000 0.845 146 E CB -0.571 29.188 29.700 0.097 0.000 0.772 146 E HN 0.693 nan 8.360 nan 0.000 0.462 147 R N 0.439 121.004 120.500 0.108 0.000 2.103 147 R HA -0.157 4.183 4.340 0.000 0.000 0.242 147 R C 2.476 178.813 176.300 0.063 0.000 1.142 147 R CA 1.804 57.944 56.100 0.067 0.000 0.960 147 R CB -0.229 30.084 30.300 0.022 0.000 0.858 147 R HN 0.190 nan 8.270 nan 0.000 0.439 148 M N -0.901 118.752 119.600 0.088 0.000 2.067 148 M HA -0.195 4.285 4.480 0.000 0.000 0.260 148 M C 2.340 178.702 176.300 0.103 0.000 1.069 148 M CA 1.999 57.350 55.300 0.085 0.000 1.117 148 M CB -0.679 31.979 32.600 0.097 0.000 1.334 148 M HN 0.298 nan 8.290 nan 0.000 0.407 149 H N 0.742 119.838 119.070 0.043 0.000 2.319 149 H HA -0.123 4.433 4.556 0.000 0.000 0.297 149 H C 2.035 177.384 175.328 0.035 0.000 1.097 149 H CA 2.116 58.190 56.048 0.043 0.000 1.285 149 H CB 0.004 29.797 29.762 0.051 0.000 1.368 149 H HN 0.203 nan 8.280 nan 0.000 0.495 150 R N -0.232 120.256 120.500 -0.020 0.000 2.080 150 R HA -0.046 4.295 4.340 0.000 0.000 0.236 150 R C 2.331 178.582 176.300 -0.082 0.000 1.137 150 R CA 1.163 57.214 56.100 -0.082 0.000 0.943 150 R CB -0.545 29.759 30.300 0.007 0.000 0.846 150 R HN 0.382 nan 8.270 nan 0.000 0.431 151 A N 0.385 123.189 122.820 -0.028 0.000 2.277 151 A HA 0.067 4.387 4.320 0.000 0.000 0.208 151 A C 1.698 179.258 177.584 -0.039 0.000 1.202 151 A CA 1.309 53.339 52.037 -0.013 0.000 0.762 151 A CB -0.313 18.703 19.000 0.028 0.000 0.770 151 A HN 0.449 nan 8.150 nan 0.000 0.487 152 A N -1.818 120.952 122.820 -0.085 0.000 2.138 152 A HA 0.153 4.473 4.320 0.000 0.000 0.203 152 A C 1.675 179.193 177.584 -0.110 0.000 1.286 152 A CA 0.215 52.195 52.037 -0.095 0.000 0.929 152 A CB -0.051 18.905 19.000 -0.073 0.000 0.975 152 A HN 0.318 nan 8.150 nan 0.000 0.480 153 Q N 0.250 119.957 119.800 -0.155 0.000 2.515 153 Q HA -0.165 4.175 4.340 0.000 0.000 0.215 153 Q C 1.982 177.941 176.000 -0.067 0.000 0.983 153 Q CA 1.478 57.208 55.803 -0.122 0.000 0.905 153 Q CB -1.281 27.366 28.738 -0.152 0.000 0.961 153 Q HN 0.931 nan 8.270 nan 0.000 0.503 154 C N -2.561 116.701 119.300 -0.065 0.000 2.500 154 C HA 0.194 4.654 4.460 0.000 0.000 0.273 154 C C 2.142 177.096 174.990 -0.061 0.000 1.428 154 C CA -0.365 58.620 59.018 -0.054 0.000 1.766 154 C CB -1.128 26.582 27.740 -0.050 0.000 1.817 154 C HN 0.322 nan 8.230 nan 0.000 0.543 155 L N 0.203 121.395 121.223 -0.051 0.000 2.529 155 L HA 0.262 4.602 4.340 0.000 0.000 0.223 155 L C 1.360 178.266 176.870 0.060 0.000 1.113 155 L CA -0.035 54.798 54.840 -0.011 0.000 0.861 155 L CB -0.321 41.747 42.059 0.015 0.000 1.012 155 L HN 0.335 nan 8.230 nan 0.000 0.461 156 L N 0.262 121.496 121.223 0.019 0.000 2.499 156 L HA 0.173 4.514 4.340 0.000 0.000 0.281 156 L C 1.179 178.075 176.870 0.044 0.000 1.234 156 L CA 0.979 55.841 54.840 0.037 0.000 0.839 156 L CB 0.242 42.314 42.059 0.023 0.000 1.104 156 L HN 0.350 nan 8.230 nan 0.000 0.500 157 G N 3.052 111.886 108.800 0.057 0.000 2.584 157 G HA2 -0.209 3.751 3.960 0.000 0.000 0.229 157 G HA3 -0.209 3.751 3.960 0.000 0.000 0.229 157 G C -0.653 174.304 174.900 0.096 0.000 1.320 157 G CA -0.389 44.748 45.100 0.061 0.000 0.891 157 G HN 0.640 nan 8.290 nan 0.000 0.573 158 E N 1.769 122.034 120.200 0.109 0.000 2.134 158 E HA 0.487 4.837 4.350 0.000 0.000 0.278 158 E C -0.116 176.578 176.600 0.158 0.000 0.959 158 E CA -0.639 55.874 56.400 0.189 0.000 0.783 158 E CB 0.964 30.802 29.700 0.230 0.000 1.095 158 E HN 0.475 nan 8.360 nan 0.000 0.399 159 N N 1.736 120.380 118.700 -0.092 0.000 2.902 159 N HA 0.168 4.908 4.740 0.000 0.000 0.268 159 N C -1.288 173.419 175.510 -1.337 0.000 1.450 159 N CA -0.702 51.963 53.050 -0.641 0.000 0.819 159 N CB 1.257 39.252 38.487 -0.819 0.000 1.540 159 N HN 0.353 nan 8.380 nan 0.000 0.545 160 D N 0.739 120.138 120.400 -1.668 0.000 2.485 160 D HA 0.240 4.880 4.640 0.000 0.000 0.221 160 D C -0.375 175.421 176.300 -0.838 0.000 1.112 160 D CA -0.454 52.587 54.000 -1.599 0.000 0.911 160 D CB -0.395 39.576 40.800 -1.383 0.000 1.019 160 D HN 0.297 nan 8.370 nan 0.000 0.516 161 F N 1.885 121.606 119.950 -0.382 0.000 2.707 161 F HA 0.016 4.543 4.527 0.000 0.000 0.299 161 F C 2.231 177.990 175.800 -0.068 0.000 1.259 161 F CA 0.094 58.035 58.000 -0.097 0.000 1.437 161 F CB -0.373 38.600 39.000 -0.044 0.000 1.071 161 F HN 0.238 nan 8.300 nan 0.000 0.518 162 T N -1.090 113.411 114.554 -0.088 0.000 2.699 162 T HA -0.224 4.127 4.350 0.000 0.000 0.268 162 T C 2.211 176.849 174.700 -0.104 0.000 1.036 162 T CA 1.980 64.034 62.100 -0.076 0.000 1.147 162 T CB -0.220 68.577 68.868 -0.119 0.000 0.862 162 T HN 0.337 nan 8.240 nan 0.000 0.446 163 S N 0.859 116.422 115.700 -0.229 0.000 2.442 163 S HA -0.006 4.464 4.470 0.000 0.000 0.236 163 S C 1.001 175.251 174.600 -0.584 0.000 1.007 163 S CA 0.836 58.748 58.200 -0.480 0.000 0.965 163 S CB -0.327 62.405 63.200 -0.780 0.000 0.773 163 S HN 0.524 nan 8.310 nan 0.000 0.504 164 F N 0.877 120.819 119.950 -0.012 0.000 2.708 164 F HA 0.431 4.958 4.527 0.001 0.000 0.300 164 F C 1.153 176.975 175.800 0.037 0.000 1.118 164 F CA -0.774 57.234 58.000 0.013 0.000 1.307 164 F CB 0.018 39.051 39.000 0.054 0.000 0.986 164 F HN -0.051 nan 8.300 nan 0.000 0.522 165 R N 0.887 121.465 120.500 0.130 0.000 2.502 165 R HA 0.829 5.169 4.340 0.000 0.000 0.188 165 R C -0.510 175.834 176.300 0.074 0.000 1.063 165 R CA -0.022 56.141 56.100 0.105 0.000 1.174 165 R CB 0.426 30.762 30.300 0.060 0.000 1.531 165 R HN 0.124 nan 8.270 nan 0.000 0.525 166 A N -0.857 121.976 122.820 0.022 0.000 2.612 166 A HA 0.321 4.641 4.320 0.000 0.000 0.293 166 A C 0.098 177.624 177.584 -0.096 0.000 1.075 166 A CA -0.322 51.679 52.037 -0.059 0.000 0.680 166 A CB 1.189 20.092 19.000 -0.161 0.000 1.279 166 A HN 0.545 nan 8.150 nan 0.000 0.411 167 V N -1.685 118.153 119.914 -0.126 0.000 3.129 167 V HA 0.028 4.148 4.120 0.000 0.000 0.259 167 V C 1.017 177.026 176.094 -0.141 0.000 1.116 167 V CA 1.879 64.117 62.300 -0.102 0.000 1.127 167 V CB -0.750 31.027 31.823 -0.077 0.000 0.742 167 V HN 0.748 nan 8.190 nan 0.000 0.474 168 Q N -0.174 119.466 119.800 -0.266 0.000 2.222 168 Q HA 0.334 4.674 4.340 0.000 0.000 0.206 168 Q C 0.578 176.412 176.000 -0.277 0.000 0.877 168 Q CA -0.008 55.619 55.803 -0.294 0.000 0.958 168 Q CB 0.229 28.718 28.738 -0.416 0.000 1.075 168 Q HN 0.617 nan 8.270 nan 0.000 0.483 169 C N 1.701 120.903 119.300 -0.163 0.000 2.610 169 C HA 0.105 4.566 4.460 0.000 0.000 0.382 169 C C 1.480 176.490 174.990 0.034 0.000 1.287 169 C CA -0.243 58.778 59.018 0.004 0.000 1.640 169 C CB -0.206 27.564 27.740 0.049 0.000 2.335 169 C HN 0.471 nan 8.230 nan 0.000 0.577 170 Q N 2.601 122.445 119.800 0.072 0.000 2.482 170 Q HA 0.100 4.441 4.340 0.000 0.000 0.209 170 Q C 1.334 177.376 176.000 0.069 0.000 0.961 170 Q CA 0.617 56.458 55.803 0.064 0.000 0.945 170 Q CB -0.009 28.775 28.738 0.077 0.000 1.012 170 Q HN 0.829 nan 8.270 nan 0.000 0.515 171 S N -0.618 115.129 115.700 0.079 0.000 2.633 171 S HA 0.291 4.762 4.470 0.000 0.000 0.257 171 S C 0.789 175.430 174.600 0.069 0.000 1.265 171 S CA -0.491 57.755 58.200 0.078 0.000 0.980 171 S CB 0.676 63.927 63.200 0.085 0.000 1.017 171 S HN 0.282 nan 8.310 nan 0.000 0.577 172 R N 0.330 120.873 120.500 0.071 0.000 1.557 172 R HA 0.309 4.649 4.340 0.000 0.000 0.106 172 R C 0.571 176.927 176.300 0.092 0.000 1.616 172 R CA -0.309 55.833 56.100 0.069 0.000 1.892 172 R CB -1.095 29.241 30.300 0.059 0.000 1.185 172 R HN 0.570 nan 8.270 nan 0.000 0.608 173 T N 3.617 118.238 114.554 0.112 0.000 2.905 173 T HA 0.035 4.385 4.350 0.000 0.000 0.299 173 T C -1.637 173.188 174.700 0.208 0.000 1.024 173 T CA -1.194 61.016 62.100 0.183 0.000 1.151 173 T CB 0.458 69.449 68.868 0.204 0.000 0.987 173 T HN 0.299 nan 8.240 nan 0.000 0.535 174 P HA 0.135 nan 4.420 nan 0.000 0.258 174 P C -0.704 176.638 177.300 0.070 0.000 1.403 174 P CA -0.209 62.958 63.100 0.111 0.000 0.826 174 P CB -0.202 31.518 31.700 0.034 0.000 1.414 175 W N 1.358 122.712 121.300 0.090 0.000 2.390 175 W HA 0.403 5.063 4.660 0.001 0.000 0.312 175 W C 0.826 177.415 176.519 0.117 0.000 1.123 175 W CA -0.142 57.263 57.345 0.101 0.000 1.202 175 W CB 1.020 30.502 29.460 0.036 0.000 1.251 175 W HN -0.188 nan 8.180 nan 0.000 0.511 176 R N 1.814 122.526 120.500 0.353 0.000 2.855 176 R HA 0.323 4.663 4.340 0.000 0.000 0.266 176 R C -1.291 175.139 176.300 0.217 0.000 1.034 176 R CA -1.473 54.733 56.100 0.177 0.000 0.944 176 R CB 1.770 32.017 30.300 -0.089 0.000 1.219 176 R HN 0.403 nan 8.270 nan 0.000 0.474 177 N N 0.194 118.917 118.700 0.039 0.000 2.524 177 N HA 0.203 4.943 4.740 0.000 0.000 0.261 177 N C -1.353 174.119 175.510 -0.064 0.000 0.998 177 N CA -0.354 52.723 53.050 0.044 0.000 0.915 177 N CB 1.269 39.774 38.487 0.030 0.000 1.187 177 N HN 0.238 nan 8.380 nan 0.000 0.507 178 V N 5.331 125.237 119.914 -0.012 0.000 2.427 178 V HA 0.091 4.211 4.120 0.000 0.000 0.268 178 V C 1.461 177.536 176.094 -0.032 0.000 1.046 178 V CA -0.158 62.090 62.300 -0.086 0.000 0.970 178 V CB 0.725 32.537 31.823 -0.018 0.000 1.001 178 V HN 0.792 nan 8.190 nan 0.000 0.476 179 M N 4.129 123.698 119.600 -0.051 0.000 2.123 179 M HA 0.038 4.519 4.480 0.000 0.000 0.263 179 M C 0.733 177.110 176.300 0.127 0.000 1.069 179 M CA 1.516 56.842 55.300 0.044 0.000 1.133 179 M CB -0.053 32.598 32.600 0.085 0.000 1.356 179 M HN 0.907 nan 8.290 nan 0.000 0.415 180 H N -2.480 116.618 119.070 0.047 0.000 3.140 180 H HA 0.447 5.003 4.556 0.001 0.000 0.336 180 H C -1.827 173.550 175.328 0.082 0.000 1.142 180 H CA -1.053 55.034 56.048 0.065 0.000 1.308 180 H CB 0.579 30.386 29.762 0.074 0.000 1.970 180 H HN 0.192 nan 8.280 nan 0.000 0.521 181 I N 3.588 124.245 120.570 0.145 0.000 2.468 181 I HA 0.359 4.530 4.170 0.000 0.000 0.284 181 I C -1.587 174.687 176.117 0.261 0.000 1.038 181 I CA -0.406 60.963 61.300 0.115 0.000 1.083 181 I CB 1.027 39.038 38.000 0.018 0.000 1.223 181 I HN 0.662 nan 8.210 nan 0.000 0.443 182 N N 5.837 124.729 118.700 0.320 0.000 2.238 182 N HA 0.640 5.380 4.740 0.000 0.000 0.302 182 N C -1.576 174.076 175.510 0.236 0.000 1.072 182 N CA -0.837 52.428 53.050 0.358 0.000 0.792 182 N CB 2.879 41.501 38.487 0.225 0.000 1.425 182 N HN 0.134 nan 8.380 nan 0.000 0.478 183 V N 1.148 121.196 119.914 0.222 0.000 2.487 183 V HA 0.613 4.733 4.120 0.000 0.000 0.298 183 V C 0.043 176.176 176.094 0.066 0.000 1.028 183 V CA -0.468 61.925 62.300 0.155 0.000 0.860 183 V CB 1.322 33.254 31.823 0.183 0.000 0.991 183 V HN 0.920 nan 8.190 nan 0.000 0.427 184 T N 1.968 116.588 114.554 0.109 0.000 2.865 184 T HA 0.739 5.089 4.350 0.000 0.000 0.294 184 T C -0.726 174.065 174.700 0.151 0.000 1.119 184 T CA -0.973 61.173 62.100 0.076 0.000 1.007 184 T CB 2.410 71.311 68.868 0.055 0.000 1.225 184 T HN 0.647 nan 8.240 nan 0.000 0.515 185 R N 0.389 120.926 120.500 0.061 0.000 2.494 185 R HA 0.526 4.866 4.340 0.000 0.000 0.305 185 R C -1.520 174.774 176.300 -0.010 0.000 0.959 185 R CA -0.630 55.540 56.100 0.117 0.000 0.864 185 R CB 0.845 31.194 30.300 0.082 0.000 1.159 185 R HN 0.855 nan 8.270 nan 0.000 0.446 186 H N 2.886 122.057 119.070 0.168 0.000 2.718 186 H HA 0.313 4.870 4.556 0.000 0.000 0.295 186 H C 0.915 176.381 175.328 0.230 0.000 1.051 186 H CA 0.649 56.807 56.048 0.183 0.000 1.260 186 H CB 1.806 31.687 29.762 0.197 0.000 1.403 186 H HN 1.041 nan 8.280 nan 0.000 0.488 187 G N 4.360 113.276 108.800 0.192 0.000 2.665 187 G HA2 -0.342 3.618 3.960 0.000 0.000 0.326 187 G HA3 -0.342 3.618 3.960 0.000 0.000 0.326 187 G C -0.913 174.036 174.900 0.083 0.000 1.231 187 G CA 0.376 45.557 45.100 0.136 0.000 0.992 187 G HN 0.622 nan 8.290 nan 0.000 0.549 188 P HA 0.162 nan 4.420 nan 0.000 0.240 188 P C 0.111 177.285 177.300 -0.210 0.000 1.190 188 P CA 0.697 63.684 63.100 -0.188 0.000 0.781 188 P CB 0.094 31.593 31.700 -0.336 0.000 0.931 189 Y N -0.406 120.017 120.300 0.205 0.000 2.316 189 Y HA 0.367 4.917 4.550 0.000 0.000 0.324 189 Y C 0.801 176.830 175.900 0.215 0.000 1.267 189 Y CA -0.745 57.494 58.100 0.232 0.000 1.311 189 Y CB 1.156 39.754 38.460 0.230 0.000 1.267 189 Y HN -0.392 nan 8.280 nan 0.000 0.516 190 V N 2.917 123.062 119.914 0.384 0.000 2.482 190 V HA 0.376 4.496 4.120 0.000 0.000 0.295 190 V C -0.949 175.318 176.094 0.289 0.000 1.026 190 V CA -0.848 61.628 62.300 0.294 0.000 0.856 190 V CB 1.554 33.514 31.823 0.228 0.000 1.001 190 V HN 0.505 nan 8.190 nan 0.000 0.424 191 V N 5.330 125.405 119.914 0.268 0.000 2.513 191 V HA 0.570 4.691 4.120 0.000 0.000 0.299 191 V C -0.291 175.923 176.094 0.201 0.000 1.035 191 V CA -0.696 61.729 62.300 0.209 0.000 0.889 191 V CB 2.100 34.001 31.823 0.130 0.000 0.988 191 V HN 0.570 nan 8.190 nan 0.000 0.440 192 V N 3.509 123.549 119.914 0.211 0.000 2.349 192 V HA 0.357 4.477 4.120 0.000 0.000 0.284 192 V C -0.399 175.796 176.094 0.169 0.000 1.014 192 V CA -0.465 61.942 62.300 0.178 0.000 0.826 192 V CB 1.435 33.345 31.823 0.145 0.000 1.009 192 V HN 0.910 nan 8.190 nan 0.000 0.431 193 D N 5.009 125.510 120.400 0.169 0.000 2.280 193 D HA 0.459 5.099 4.640 0.000 0.000 0.243 193 D C -0.859 175.515 176.300 0.122 0.000 1.129 193 D CA -0.111 53.996 54.000 0.178 0.000 0.848 193 D CB 1.811 42.756 40.800 0.240 0.000 1.107 193 D HN 0.549 nan 8.370 nan 0.000 0.471 194 I N 2.897 123.498 120.570 0.053 0.000 2.569 194 I HA 0.347 4.518 4.170 0.000 0.000 0.290 194 I C -1.509 174.590 176.117 -0.030 0.000 1.088 194 I CA -0.797 60.470 61.300 -0.055 0.000 1.047 194 I CB 1.681 39.700 38.000 0.031 0.000 1.237 194 I HN 0.189 nan 8.210 nan 0.000 0.421 195 K N 6.753 126.970 120.400 -0.305 0.000 2.345 195 K HA 0.879 5.199 4.320 0.000 0.000 0.255 195 K C -1.678 174.860 176.600 -0.104 0.000 0.934 195 K CA -0.402 55.827 56.287 -0.097 0.000 0.801 195 K CB 1.963 34.333 32.500 -0.216 0.000 1.137 195 K HN 0.735 nan 8.250 nan 0.000 0.424 196 A N 2.236 124.980 122.820 -0.126 0.000 2.593 196 A HA 0.277 4.598 4.320 0.000 0.000 0.290 196 A C 0.212 177.606 177.584 -0.317 0.000 1.126 196 A CA -0.796 50.977 52.037 -0.440 0.000 0.695 196 A CB 1.017 19.356 19.000 -1.101 0.000 1.290 196 A HN 0.919 nan 8.150 nan 0.000 0.414 197 N N 0.437 118.978 118.700 -0.266 0.000 2.244 197 N HA 0.180 4.921 4.740 0.000 0.000 0.183 197 N C 0.493 175.911 175.510 -0.154 0.000 1.016 197 N CA 1.706 54.670 53.050 -0.144 0.000 0.866 197 N CB -0.150 38.282 38.487 -0.091 0.000 0.980 197 N HN 1.513 nan 8.380 nan 0.000 0.430 198 A N -1.205 121.410 122.820 -0.341 0.000 2.483 198 A HA 0.661 4.982 4.320 0.000 0.000 0.294 198 A C -1.959 175.311 177.584 -0.523 0.000 1.077 198 A CA -0.862 51.060 52.037 -0.191 0.000 0.633 198 A CB 0.324 19.297 19.000 -0.045 0.000 1.318 198 A HN 0.055 nan 8.150 nan 0.000 0.455 199 F N -0.643 119.243 119.950 -0.107 0.000 2.599 199 F HA 0.602 5.129 4.527 0.000 0.000 0.311 199 F C 0.382 176.109 175.800 -0.121 0.000 1.076 199 F CA -0.646 57.240 58.000 -0.190 0.000 0.937 199 F CB 2.014 40.849 39.000 -0.275 0.000 1.282 199 F HN 0.641 nan 8.300 nan 0.000 0.460 200 V N -1.213 118.737 119.914 0.060 0.000 2.904 200 V HA 0.398 4.518 4.120 0.000 0.000 0.305 200 V C 0.479 176.630 176.094 0.095 0.000 1.067 200 V CA -0.756 61.592 62.300 0.081 0.000 1.044 200 V CB 0.871 32.748 31.823 0.089 0.000 1.050 200 V HN 0.810 nan 8.190 nan 0.000 0.475 201 H N 2.560 121.636 119.070 0.010 0.000 3.195 201 H HA -0.045 4.511 4.556 0.001 0.000 0.302 201 H C 1.021 176.362 175.328 0.022 0.000 0.950 201 H CA 2.247 58.273 56.048 -0.037 0.000 1.398 201 H CB -0.538 29.147 29.762 -0.128 0.000 1.377 201 H HN 1.050 nan 8.280 nan 0.000 0.572 202 H N 1.885 120.969 119.070 0.023 0.000 2.861 202 H HA -0.257 4.299 4.556 0.000 0.000 0.289 202 H C 1.860 177.172 175.328 -0.028 0.000 1.176 202 H CA 0.531 56.591 56.048 0.020 0.000 1.146 202 H CB -0.648 29.208 29.762 0.157 0.000 1.330 202 H HN 0.636 nan 8.280 nan 0.000 0.379 203 M N -0.041 119.585 119.600 0.043 0.000 2.067 203 M HA -0.152 4.328 4.480 0.000 0.000 0.260 203 M C 2.070 178.289 176.300 -0.135 0.000 1.069 203 M CA 2.113 57.404 55.300 -0.015 0.000 1.117 203 M CB 0.073 32.650 32.600 -0.038 0.000 1.334 203 M HN 0.219 nan 8.290 nan 0.000 0.407 204 V N 0.324 120.070 119.914 -0.279 0.000 2.270 204 V HA -0.261 3.859 4.120 0.000 0.000 0.245 204 V C 2.206 178.105 176.094 -0.326 0.000 1.043 204 V CA 2.001 64.083 62.300 -0.364 0.000 1.014 204 V CB -0.846 30.623 31.823 -0.590 0.000 0.645 204 V HN 0.479 nan 8.190 nan 0.000 0.447 205 R N 0.374 120.693 120.500 -0.302 0.000 2.200 205 R HA -0.149 4.191 4.340 0.000 0.000 0.234 205 R C 2.061 178.232 176.300 -0.214 0.000 1.127 205 R CA 1.461 57.373 56.100 -0.312 0.000 0.989 205 R CB -0.309 29.827 30.300 -0.273 0.000 0.869 205 R HN 0.552 nan 8.270 nan 0.000 0.459 206 N N 0.242 118.885 118.700 -0.095 0.000 2.251 206 N HA 0.002 4.742 4.740 0.000 0.000 0.181 206 N C 1.733 177.283 175.510 0.067 0.000 1.019 206 N CA 0.879 53.959 53.050 0.050 0.000 0.862 206 N CB 0.017 38.627 38.487 0.204 0.000 0.992 206 N HN 0.147 nan 8.380 nan 0.000 0.429 207 I N 0.596 121.096 120.570 -0.116 0.000 2.226 207 I HA -0.215 3.955 4.170 0.000 0.000 0.245 207 I C 1.945 177.936 176.117 -0.211 0.000 1.100 207 I CA 0.791 61.893 61.300 -0.329 0.000 1.374 207 I CB -0.138 37.586 38.000 -0.460 0.000 1.057 207 I HN -0.095 nan 8.210 nan 0.000 0.413 208 V N 0.954 120.707 119.914 -0.269 0.000 2.343 208 V HA -0.229 3.892 4.120 0.000 0.000 0.247 208 V C 2.590 178.546 176.094 -0.229 0.000 1.051 208 V CA 2.149 64.256 62.300 -0.322 0.000 1.036 208 V CB -1.494 29.921 31.823 -0.681 0.000 0.654 208 V HN 0.580 nan 8.190 nan 0.000 0.451 209 G N -0.218 108.480 108.800 -0.171 0.000 2.514 209 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 209 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 209 G C 1.835 176.752 174.900 0.029 0.000 1.198 209 G CA 1.337 46.394 45.100 -0.072 0.000 0.780 209 G HN 0.526 nan 8.290 nan 0.000 0.565 210 S N 0.330 116.092 115.700 0.103 0.000 2.402 210 S HA 0.062 4.533 4.470 0.000 0.000 0.229 210 S C 2.253 176.982 174.600 0.214 0.000 1.021 210 S CA 0.504 58.844 58.200 0.233 0.000 0.974 210 S CB -0.175 63.040 63.200 0.025 0.000 0.800 210 S HN 0.279 nan 8.310 nan 0.000 0.484 211 L N 0.792 122.045 121.223 0.050 0.000 2.141 211 L HA -0.071 4.270 4.340 0.000 0.000 0.209 211 L C 2.414 179.293 176.870 0.015 0.000 1.094 211 L CA 1.019 55.875 54.840 0.027 0.000 0.763 211 L CB -0.377 41.656 42.059 -0.043 0.000 0.908 211 L HN 0.391 nan 8.230 nan 0.000 0.437 212 M N -1.154 118.399 119.600 -0.077 0.000 2.132 212 M HA -0.162 4.319 4.480 0.000 0.000 0.263 212 M C 2.126 178.400 176.300 -0.043 0.000 1.065 212 M CA 1.342 56.506 55.300 -0.226 0.000 1.122 212 M CB -0.373 31.829 32.600 -0.663 0.000 1.365 212 M HN 0.140 nan 8.290 nan 0.000 0.411 213 E N 0.260 120.508 120.200 0.080 0.000 2.118 213 E HA -0.148 4.202 4.350 0.000 0.000 0.195 213 E C 2.184 178.846 176.600 0.103 0.000 0.992 213 E CA 1.261 57.741 56.400 0.132 0.000 0.804 213 E CB -0.596 29.186 29.700 0.136 0.000 0.741 213 E HN 0.347 nan 8.360 nan 0.000 0.458 214 V N 0.953 120.958 119.914 0.153 0.000 2.261 214 V HA -0.189 3.931 4.120 0.000 0.000 0.246 214 V C 2.473 178.577 176.094 0.016 0.000 1.047 214 V CA 2.029 64.385 62.300 0.092 0.000 1.015 214 V CB -1.205 30.702 31.823 0.140 0.000 0.642 214 V HN 0.343 nan 8.190 nan 0.000 0.446 215 G N -0.204 108.635 108.800 0.065 0.000 2.469 215 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 215 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 215 G C 1.491 176.526 174.900 0.225 0.000 1.136 215 G CA 1.009 46.174 45.100 0.108 0.000 0.759 215 G HN 0.667 nan 8.290 nan 0.000 0.562 216 A N -0.730 122.239 122.820 0.249 0.000 2.235 216 A HA 0.327 4.647 4.320 0.000 0.000 0.208 216 A C 0.978 178.746 177.584 0.308 0.000 1.172 216 A CA 0.825 53.046 52.037 0.307 0.000 0.786 216 A CB -0.428 18.778 19.000 0.344 0.000 0.804 216 A HN 0.555 nan 8.150 nan 0.000 0.479 217 H N -1.569 117.543 119.070 0.071 0.000 2.862 217 H HA -0.156 4.400 4.556 0.000 0.000 0.290 217 H C 0.797 176.123 175.328 -0.002 0.000 1.211 217 H CA 1.105 57.174 56.048 0.034 0.000 1.140 217 H CB -2.236 27.544 29.762 0.030 0.000 1.341 217 H HN 0.789 nan 8.280 nan 0.000 0.392 218 N N -0.382 118.339 118.700 0.034 0.000 2.325 218 N HA 0.029 4.769 4.740 0.000 0.000 0.182 218 N C 0.059 175.463 175.510 -0.177 0.000 1.088 218 N CA 0.140 53.161 53.050 -0.049 0.000 0.879 218 N CB 0.493 38.952 38.487 -0.046 0.000 0.983 218 N HN 0.265 nan 8.380 nan 0.000 0.471 219 Q N 0.118 119.809 119.800 -0.181 0.000 2.511 219 Q HA 0.396 4.736 4.340 0.000 0.000 0.289 219 Q C -2.788 173.156 176.000 -0.093 0.000 1.021 219 Q CA -1.611 54.030 55.803 -0.271 0.000 0.785 219 Q CB 2.330 30.724 28.738 -0.572 0.000 1.472 219 Q HN -0.038 nan 8.270 nan 0.000 0.411 220 P HA 0.200 nan 4.420 nan 0.000 0.278 220 P C -0.088 177.265 177.300 0.088 0.000 1.258 220 P CA -0.132 62.979 63.100 0.019 0.000 0.811 220 P CB 1.224 32.946 31.700 0.036 0.000 1.063 221 E N 0.363 120.588 120.200 0.042 0.000 2.160 221 E HA -0.151 4.199 4.350 0.000 0.000 0.195 221 E C 1.821 178.476 176.600 0.092 0.000 0.991 221 E CA 1.793 58.226 56.400 0.055 0.000 0.810 221 E CB -0.315 29.397 29.700 0.020 0.000 0.742 221 E HN 0.531 nan 8.360 nan 0.000 0.466 222 S N 0.132 115.888 115.700 0.094 0.000 2.507 222 S HA -0.163 4.307 4.470 0.000 0.000 0.235 222 S C 1.499 176.194 174.600 0.158 0.000 0.988 222 S CA 0.303 58.559 58.200 0.095 0.000 0.944 222 S CB -0.376 62.869 63.200 0.075 0.000 0.762 222 S HN 0.439 nan 8.310 nan 0.000 0.526 223 W N 2.494 123.792 121.300 -0.002 0.000 2.355 223 W HA 0.055 4.715 4.660 0.000 0.000 0.309 223 W C 1.776 178.315 176.519 0.032 0.000 1.206 223 W CA 0.596 57.944 57.345 0.006 0.000 1.284 223 W CB -0.477 28.985 29.460 0.004 0.000 1.145 223 W HN 0.161 nan 8.180 nan 0.000 0.502 224 I N 1.008 121.577 120.570 -0.001 0.000 2.248 224 I HA -0.325 3.845 4.170 0.000 0.000 0.248 224 I C 2.382 178.448 176.117 -0.085 0.000 1.107 224 I CA 1.923 63.149 61.300 -0.123 0.000 1.373 224 I CB -1.941 36.045 38.000 -0.022 0.000 1.055 224 I HN 0.119 nan 8.210 nan 0.000 0.418 225 A N 0.395 123.189 122.820 -0.043 0.000 1.897 225 A HA -0.171 4.149 4.320 0.000 0.000 0.215 225 A C 2.200 179.743 177.584 -0.069 0.000 1.181 225 A CA 1.190 53.201 52.037 -0.043 0.000 0.620 225 A CB -0.510 18.479 19.000 -0.020 0.000 0.821 225 A HN 0.475 nan 8.150 nan 0.000 0.443 226 E N 0.042 120.206 120.200 -0.060 0.000 2.110 226 E HA -0.148 4.202 4.350 0.000 0.000 0.193 226 E C 1.914 178.423 176.600 -0.152 0.000 0.988 226 E CA 1.059 57.425 56.400 -0.057 0.000 0.804 226 E CB -0.307 29.421 29.700 0.046 0.000 0.745 226 E HN 0.612 nan 8.360 nan 0.000 0.458 227 L N 0.440 121.477 121.223 -0.311 0.000 2.005 227 L HA -0.189 4.151 4.340 0.000 0.000 0.207 227 L C 2.575 179.244 176.870 -0.334 0.000 1.072 227 L CA 0.529 55.108 54.840 -0.435 0.000 0.744 227 L CB -0.449 41.162 42.059 -0.748 0.000 0.895 227 L HN 0.194 nan 8.230 nan 0.000 0.433 228 L N 0.594 121.713 121.223 -0.173 0.000 1.997 228 L HA -0.254 4.087 4.340 0.000 0.000 0.216 228 L C 2.506 179.265 176.870 -0.186 0.000 1.074 228 L CA 2.327 57.112 54.840 -0.091 0.000 0.763 228 L CB -0.727 41.310 42.059 -0.037 0.000 0.890 228 L HN 0.195 nan 8.230 nan 0.000 0.434 229 A N -1.203 121.527 122.820 -0.150 0.000 2.119 229 A HA 0.167 4.487 4.320 0.000 0.000 0.216 229 A C 2.320 179.832 177.584 -0.120 0.000 1.152 229 A CA 1.074 53.035 52.037 -0.126 0.000 0.708 229 A CB -0.895 18.055 19.000 -0.084 0.000 0.805 229 A HN 0.569 nan 8.150 nan 0.000 0.460 230 A N -0.160 122.575 122.820 -0.142 0.000 2.121 230 A HA 0.007 4.328 4.320 0.000 0.000 0.218 230 A C 1.287 178.792 177.584 -0.132 0.000 1.154 230 A CA 1.147 53.109 52.037 -0.125 0.000 0.679 230 A CB -0.407 18.508 19.000 -0.143 0.000 0.795 230 A HN 0.462 nan 8.150 nan 0.000 0.458 231 K N -0.323 119.976 120.400 -0.168 0.000 2.960 231 K HA -0.211 4.109 4.320 0.000 0.000 0.259 231 K C -0.507 176.009 176.600 -0.140 0.000 1.025 231 K CA 1.270 57.462 56.287 -0.158 0.000 0.756 231 K CB -1.421 31.014 32.500 -0.110 0.000 1.221 231 K HN 0.692 nan 8.250 nan 0.000 0.483 232 D N -0.035 120.265 120.400 -0.167 0.000 2.498 232 D HA 0.210 4.851 4.640 0.000 0.000 0.247 232 D C 0.692 176.880 176.300 -0.187 0.000 1.070 232 D CA -0.565 53.353 54.000 -0.137 0.000 0.842 232 D CB 1.510 42.251 40.800 -0.098 0.000 1.361 232 D HN -0.155 nan 8.370 nan 0.000 0.484 233 R N 1.442 121.855 120.500 -0.145 0.000 2.080 233 R HA -0.039 4.302 4.340 0.000 0.000 0.222 233 R C 1.493 177.729 176.300 -0.107 0.000 1.107 233 R CA 1.277 57.285 56.100 -0.153 0.000 0.980 233 R CB -0.738 29.506 30.300 -0.094 0.000 0.879 233 R HN 0.609 nan 8.270 nan 0.000 0.439 234 T N -1.042 113.473 114.554 -0.064 0.000 3.427 234 T HA 0.039 4.389 4.350 0.000 0.000 0.256 234 T C 1.672 176.366 174.700 -0.011 0.000 1.172 234 T CA 0.473 62.557 62.100 -0.027 0.000 1.018 234 T CB -0.267 68.591 68.868 -0.016 0.000 0.981 234 T HN 0.155 nan 8.240 nan 0.000 0.555 235 L N -0.655 120.543 121.223 -0.042 0.000 2.500 235 L HA 0.502 4.842 4.340 0.000 0.000 0.219 235 L C 1.840 178.756 176.870 0.077 0.000 1.057 235 L CA -0.045 54.803 54.840 0.014 0.000 0.854 235 L CB -0.369 41.666 42.059 -0.041 0.000 1.078 235 L HN 0.337 nan 8.230 nan 0.000 0.480 236 A N 0.665 123.425 122.820 -0.101 0.000 2.280 236 A HA 0.638 4.958 4.320 0.000 0.000 0.268 236 A C 0.452 178.107 177.584 0.118 0.000 1.111 236 A CA 0.105 52.061 52.037 -0.135 0.000 0.814 236 A CB 0.234 18.979 19.000 -0.426 0.000 1.093 236 A HN 0.189 nan 8.150 nan 0.000 0.498 237 A N -0.359 122.603 122.820 0.237 0.000 2.366 237 A HA 0.539 4.859 4.320 0.000 0.000 0.250 237 A C 0.859 178.515 177.584 0.120 0.000 1.099 237 A CA 0.243 52.426 52.037 0.244 0.000 0.794 237 A CB -0.490 18.684 19.000 0.290 0.000 1.056 237 A HN 2.178 nan 8.150 nan 0.000 0.499 238 A N 0.419 123.301 122.820 0.102 0.000 2.386 238 A HA 0.502 4.822 4.320 0.000 0.000 0.248 238 A C 0.775 178.390 177.584 0.051 0.000 1.082 238 A CA 0.102 52.181 52.037 0.071 0.000 0.789 238 A CB -0.526 18.515 19.000 0.068 0.000 1.025 238 A HN 0.937 nan 8.150 nan 0.000 0.490 239 T N 2.111 116.688 114.554 0.038 0.000 2.905 239 T HA 0.327 4.677 4.350 0.000 0.000 0.299 239 T C 0.845 175.525 174.700 -0.033 0.000 1.024 239 T CA 0.829 62.922 62.100 -0.012 0.000 1.151 239 T CB 0.022 68.866 68.868 -0.040 0.000 0.987 239 T HN 1.068 nan 8.240 nan 0.000 0.535 240 A N 4.601 127.373 122.820 -0.081 0.000 2.366 240 A HA 0.358 4.678 4.320 0.000 0.000 0.249 240 A C 0.800 178.399 177.584 0.024 0.000 1.084 240 A CA -0.559 51.449 52.037 -0.049 0.000 0.794 240 A CB 0.279 19.149 19.000 -0.216 0.000 1.034 240 A HN 0.699 nan 8.150 nan 0.000 0.491 241 K N -0.198 120.287 120.400 0.142 0.000 2.344 241 K HA 0.146 4.467 4.320 0.000 0.000 0.260 241 K C 1.311 177.994 176.600 0.139 0.000 0.988 241 K CA 0.690 57.058 56.287 0.135 0.000 0.909 241 K CB 0.259 32.860 32.500 0.169 0.000 0.968 241 K HN 0.731 nan 8.250 nan 0.000 0.505 242 A N 1.545 124.386 122.820 0.035 0.000 1.862 242 A HA -0.067 4.254 4.320 0.000 0.000 0.211 242 A C 0.326 177.832 177.584 -0.130 0.000 1.220 242 A CA 0.389 52.404 52.037 -0.037 0.000 0.616 242 A CB -0.386 18.565 19.000 -0.081 0.000 0.878 242 A HN 0.744 nan 8.150 nan 0.000 0.453 243 E N 0.800 120.931 120.200 -0.114 0.000 2.070 243 E HA 0.203 4.553 4.350 0.000 0.000 0.249 243 E C 0.590 177.109 176.600 -0.135 0.000 1.247 243 E CA 0.812 57.142 56.400 -0.117 0.000 1.009 243 E CB -0.955 28.762 29.700 0.029 0.000 1.093 243 E HN 0.682 nan 8.360 nan 0.000 0.443 244 G N 2.110 110.718 108.800 -0.320 0.000 4.080 244 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 244 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 244 G C -0.443 174.139 174.900 -0.530 0.000 0.843 244 G CA -0.397 44.431 45.100 -0.453 0.000 0.856 244 G HN 0.387 nan 8.290 nan 0.000 0.616 245 L N 1.961 122.946 121.223 -0.398 0.000 2.276 245 L HA 0.809 5.149 4.340 0.000 0.000 0.286 245 L C -1.292 175.425 176.870 -0.255 0.000 1.061 245 L CA -1.277 53.520 54.840 -0.072 0.000 0.807 245 L CB 0.513 42.617 42.059 0.074 0.000 1.177 245 L HN 0.120 nan 8.230 nan 0.000 0.429 246 Y N 4.957 125.278 120.300 0.034 0.000 2.373 246 Y HA 0.392 4.942 4.550 0.001 0.000 0.336 246 Y C -0.427 175.331 175.900 -0.236 0.000 0.979 246 Y CA -0.947 57.109 58.100 -0.073 0.000 1.080 246 Y CB 1.740 40.153 38.460 -0.078 0.000 1.190 246 Y HN 0.419 nan 8.280 nan 0.000 0.446 247 L N 5.758 126.816 121.223 -0.274 0.000 2.395 247 L HA 0.170 4.511 4.340 0.000 0.000 0.268 247 L C 0.859 177.537 176.870 -0.320 0.000 1.223 247 L CA 0.071 54.527 54.840 -0.641 0.000 1.093 247 L CB -0.397 41.328 42.059 -0.556 0.000 1.349 247 L HN 0.708 nan 8.230 nan 0.000 0.427 248 V N 1.961 121.735 119.914 -0.232 0.000 2.427 248 V HA 0.369 4.490 4.120 0.000 0.000 0.248 248 V C 0.934 176.988 176.094 -0.068 0.000 1.051 248 V CA 0.896 63.132 62.300 -0.107 0.000 1.048 248 V CB -1.163 30.625 31.823 -0.060 0.000 0.666 248 V HN 0.867 nan 8.190 nan 0.000 0.456 249 A N -1.152 121.619 122.820 -0.082 0.000 2.594 249 A HA 0.738 5.058 4.320 0.000 0.000 0.296 249 A C -1.144 176.438 177.584 -0.004 0.000 1.061 249 A CA -0.228 51.810 52.037 0.000 0.000 0.689 249 A CB 1.715 20.742 19.000 0.046 0.000 1.280 249 A HN 0.454 nan 8.150 nan 0.000 0.406 250 V N 1.037 120.977 119.914 0.044 0.000 2.769 250 V HA 0.526 4.646 4.120 0.000 0.000 0.312 250 V C -0.856 175.207 176.094 -0.053 0.000 1.061 250 V CA -0.599 61.681 62.300 -0.035 0.000 0.931 250 V CB 2.109 33.895 31.823 -0.062 0.000 1.010 250 V HN 0.915 nan 8.190 nan 0.000 0.433 251 D N 1.700 121.994 120.400 -0.177 0.000 2.198 251 D HA 0.619 5.259 4.640 0.000 0.000 0.245 251 D C -1.283 174.844 176.300 -0.288 0.000 1.079 251 D CA 0.306 54.240 54.000 -0.109 0.000 0.854 251 D CB 1.019 41.799 40.800 -0.034 0.000 1.148 251 D HN 0.411 nan 8.370 nan 0.000 0.456 252 Y N 1.085 121.476 120.300 0.152 0.000 2.545 252 Y HA 0.415 4.965 4.550 0.000 0.000 0.348 252 Y C -2.002 174.046 175.900 0.247 0.000 1.002 252 Y CA -2.394 55.835 58.100 0.214 0.000 1.039 252 Y CB 1.232 39.877 38.460 0.308 0.000 1.271 252 Y HN 0.271 nan 8.280 nan 0.000 0.467 253 P HA -0.000 nan 4.420 nan 0.000 0.264 253 P C 0.153 177.600 177.300 0.246 0.000 1.183 253 P CA 0.373 63.652 63.100 0.297 0.000 0.763 253 P CB 0.743 32.585 31.700 0.238 0.000 0.807 254 D N 2.841 123.309 120.400 0.113 0.000 2.309 254 D HA -0.143 4.497 4.640 0.000 0.000 0.212 254 D C 1.741 178.049 176.300 0.014 0.000 0.968 254 D CA 0.899 54.943 54.000 0.073 0.000 0.882 254 D CB 0.073 40.895 40.800 0.038 0.000 0.918 254 D HN 0.532 nan 8.370 nan 0.000 0.503 255 R N 0.237 120.688 120.500 -0.081 0.000 2.120 255 R HA -0.162 4.179 4.340 0.000 0.000 0.234 255 R C 1.716 177.918 176.300 -0.165 0.000 1.123 255 R CA 1.108 57.102 56.100 -0.178 0.000 0.975 255 R CB -0.866 29.249 30.300 -0.309 0.000 0.866 255 R HN 0.162 nan 8.270 nan 0.000 0.446 256 Y N 1.097 121.435 120.300 0.064 0.000 2.439 256 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 256 Y C 0.191 176.051 175.900 -0.067 0.000 1.130 256 Y CA 0.904 59.013 58.100 0.015 0.000 1.254 256 Y CB -0.490 38.030 38.460 0.100 0.000 1.000 256 Y HN 0.237 nan 8.280 nan 0.000 0.554 257 D N 0.175 120.627 120.400 0.087 0.000 2.737 257 D HA -0.196 4.444 4.640 0.000 0.000 0.238 257 D C -0.945 175.296 176.300 -0.099 0.000 1.157 257 D CA 0.234 54.228 54.000 -0.010 0.000 0.694 257 D CB -1.092 39.689 40.800 -0.032 0.000 1.021 257 D HN 0.214 nan 8.370 nan 0.000 0.420 258 L N 0.784 121.937 121.223 -0.117 0.000 2.350 258 L HA 0.533 4.873 4.340 0.000 0.000 0.275 258 L C -1.310 175.283 176.870 -0.461 0.000 1.099 258 L CA -1.853 52.774 54.840 -0.355 0.000 0.808 258 L CB 0.725 42.616 42.059 -0.280 0.000 1.149 258 L HN 0.116 nan 8.230 nan 0.000 0.442 259 P HA 0.110 nan 4.420 nan 0.000 0.271 259 P C -1.280 175.673 177.300 -0.578 0.000 1.216 259 P CA -0.287 62.387 63.100 -0.711 0.000 0.771 259 P CB 0.675 31.831 31.700 -0.908 0.000 0.864 260 K N 3.800 124.051 120.400 -0.249 0.000 2.540 260 K HA 0.338 4.658 4.320 0.000 0.000 0.218 260 K C -1.785 174.802 176.600 -0.022 0.000 1.017 260 K CA -1.353 54.890 56.287 -0.072 0.000 1.029 260 K CB 1.008 33.502 32.500 -0.010 0.000 1.348 260 K HN 0.477 nan 8.250 nan 0.000 0.508 261 P HA 0.283 nan 4.420 nan 0.000 0.279 261 P C -2.594 174.741 177.300 0.057 0.000 1.276 261 P CA -1.288 61.845 63.100 0.054 0.000 0.801 261 P CB -0.136 31.637 31.700 0.121 0.000 1.127 262 P HA 0.011 nan 4.420 nan 0.000 0.262 262 P C 0.988 178.296 177.300 0.013 0.000 1.182 262 P CA 0.224 63.337 63.100 0.020 0.000 0.761 262 P CB 0.443 32.150 31.700 0.011 0.000 0.795 263 M N 1.218 120.818 119.600 0.001 0.000 2.506 263 M HA 0.131 4.611 4.480 0.000 0.000 0.260 263 M C 1.199 177.450 176.300 -0.082 0.000 1.104 263 M CA 0.899 56.188 55.300 -0.020 0.000 1.112 263 M CB -0.940 31.656 32.600 -0.006 0.000 1.401 263 M HN 0.434 nan 8.290 nan 0.000 0.473 264 G N 2.275 111.015 108.800 -0.100 0.000 2.614 264 G HA2 -0.291 3.669 3.960 0.000 0.000 0.303 264 G HA3 -0.291 3.669 3.960 0.000 0.000 0.303 264 G C -2.374 172.371 174.900 -0.259 0.000 1.270 264 G CA 0.159 45.150 45.100 -0.181 0.000 0.988 264 G HN 0.482 nan 8.290 nan 0.000 0.551 265 P HA 0.401 nan 4.420 nan 0.000 0.272 265 P C 1.426 178.446 177.300 -0.467 0.000 1.223 265 P CA 0.530 63.314 63.100 -0.526 0.000 0.784 265 P CB 0.825 31.911 31.700 -1.023 0.000 0.923 266 L N -0.089 120.863 121.223 -0.452 0.000 6.328 266 L HA -0.369 3.972 4.340 0.000 0.000 0.053 266 L C 1.925 178.512 176.870 -0.473 0.000 2.032 266 L CA 1.282 55.752 54.840 -0.617 0.000 1.701 266 L CB -1.871 39.642 42.059 -0.909 0.000 2.706 266 L HN 0.290 nan 8.230 nan 0.000 1.012 267 F N -0.048 119.815 119.950 -0.145 0.000 2.641 267 F HA 0.117 4.644 4.527 0.000 0.000 0.298 267 F C 1.339 177.068 175.800 -0.119 0.000 1.146 267 F CA 0.150 58.085 58.000 -0.108 0.000 1.464 267 F CB -0.630 38.319 39.000 -0.085 0.000 1.101 267 F HN 0.069 nan 8.300 nan 0.000 0.585 268 L N 1.288 122.452 121.223 -0.098 0.000 2.584 268 L HA 0.086 4.427 4.340 0.000 0.000 0.272 268 L C 0.959 177.795 176.870 -0.056 0.000 1.195 268 L CA -0.531 54.225 54.840 -0.140 0.000 0.920 268 L CB -0.061 41.842 42.059 -0.260 0.000 1.173 268 L HN 0.152 nan 8.230 nan 0.000 0.489 269 A N 3.877 126.699 122.820 0.004 0.000 2.547 269 A HA -0.025 4.295 4.320 0.000 0.000 0.233 269 A C 0.122 177.712 177.584 0.010 0.000 1.067 269 A CA -0.211 51.845 52.037 0.032 0.000 0.763 269 A CB 0.133 19.176 19.000 0.071 0.000 1.007 269 A HN 0.803 nan 8.150 nan 0.000 0.506 270 D N 0.000 120.408 120.400 0.013 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 54.006 54.000 0.009 0.000 0.868 270 D CB 0.000 40.807 40.800 0.012 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683