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 2boe_1_X DATA FIRST_RESID 2 DATA SEQUENCE DSPFYVNPNM SSAEWVRNNP NDPRTPVIRD RIASVPQGTW FAHHNPGQIT DATA SEQUENCE GQVDALMSAA QAAGKIPILV VSNAPGRDcG XXXXGGAPSH SAYRSWIDEF DATA SEQUENCE AAGLKNRPAY IIVEPDLISL MSScMQHVQQ EVLETMAYAG KALKAGSSQA DATA SEQUENCE RIYFDAGHSA WHSPAQMASW LQQADISNSA HGIATNTSNY RWTADEVAYA DATA SEQUENCE KAVLSAIGNP SLRAVIDTSR NGNGPAGNEW cDPSGRAIGT PSTTNTGDPM DATA SEQUENCE IDAFLWIKLP GEADGcIAGA GQFVPQAAYE MAIAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.281 176.300 -0.031 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 2 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 3 S N 0.655 116.340 115.700 -0.025 0.000 2.632 3 S HA 0.453 5.078 4.470 0.258 0.000 0.267 3 S C -1.775 172.756 174.600 -0.115 0.000 1.276 3 S CA -0.793 57.386 58.200 -0.034 0.000 0.998 3 S CB 1.715 64.968 63.200 0.088 0.000 0.953 3 S HN 0.267 nan 8.310 nan 0.000 0.547 4 P HA 0.108 nan 4.420 nan 0.000 0.245 4 P C -0.386 176.646 177.300 -0.446 0.000 1.212 4 P CA 0.378 63.240 63.100 -0.396 0.000 0.774 4 P CB -0.031 31.338 31.700 -0.550 0.000 0.999 5 F N -0.346 119.568 119.950 -0.060 0.000 2.377 5 F HA 0.296 4.975 4.527 0.254 0.000 0.328 5 F C 0.995 176.829 175.800 0.056 0.000 1.094 5 F CA -1.155 56.822 58.000 -0.038 0.000 1.093 5 F CB 0.010 38.961 39.000 -0.082 0.000 1.214 5 F HN -0.184 nan 8.300 nan 0.000 0.518 6 Y N 1.787 122.182 120.300 0.157 0.000 2.335 6 Y HA 0.456 5.160 4.550 0.257 0.000 0.331 6 Y C -0.540 175.417 175.900 0.095 0.000 1.094 6 Y CA -0.971 57.185 58.100 0.094 0.000 1.253 6 Y CB 0.648 39.164 38.460 0.094 0.000 1.203 6 Y HN 0.264 nan 8.280 nan 0.000 0.508 7 V N 7.331 127.017 119.914 -0.381 0.000 2.368 7 V HA 0.101 4.376 4.120 0.258 0.000 0.266 7 V C -0.012 175.560 176.094 -0.871 0.000 1.045 7 V CA -0.917 61.128 62.300 -0.425 0.000 0.899 7 V CB 0.472 32.165 31.823 -0.218 0.000 1.006 7 V HN 0.736 nan 8.190 nan 0.000 0.470 8 N N 7.698 126.017 118.700 -0.634 0.000 2.401 8 N HA 0.233 5.128 4.740 0.258 0.000 0.255 8 N C -1.657 173.743 175.510 -0.183 0.000 1.110 8 N CA -1.967 50.814 53.050 -0.449 0.000 0.949 8 N CB 1.785 40.262 38.487 -0.017 0.000 1.110 8 N HN 0.263 nan 8.380 nan 0.000 0.490 9 P HA -0.003 nan 4.420 nan 0.000 0.225 9 P C 0.102 177.396 177.300 -0.011 0.000 1.148 9 P CA 1.074 64.141 63.100 -0.054 0.000 0.779 9 P CB 0.193 31.881 31.700 -0.020 0.000 0.780 10 N N -0.687 118.025 118.700 0.020 0.000 2.515 10 N HA 0.030 4.925 4.740 0.258 0.000 0.185 10 N C 0.924 176.449 175.510 0.025 0.000 1.109 10 N CA -0.137 52.935 53.050 0.037 0.000 0.903 10 N CB -0.391 38.138 38.487 0.071 0.000 0.969 10 N HN 0.281 nan 8.380 nan 0.000 0.450 11 M N -0.463 119.143 119.600 0.011 0.000 2.245 11 M HA 0.203 4.838 4.480 0.258 0.000 0.330 11 M C 0.848 177.125 176.300 -0.039 0.000 1.098 11 M CA 0.207 55.511 55.300 0.006 0.000 1.172 11 M CB 0.828 33.440 32.600 0.021 0.000 1.467 11 M HN -0.222 nan 8.290 nan 0.000 0.454 12 S N 1.098 116.770 115.700 -0.046 0.000 2.399 12 S HA -0.149 4.475 4.470 0.258 0.000 0.231 12 S C 1.945 176.337 174.600 -0.347 0.000 1.022 12 S CA 1.726 59.875 58.200 -0.085 0.000 0.983 12 S CB -0.476 62.736 63.200 0.019 0.000 0.803 12 S HN 0.939 nan 8.310 nan 0.000 0.480 13 S N 2.313 117.678 115.700 -0.559 0.000 2.383 13 S HA 0.035 4.660 4.470 0.258 0.000 0.227 13 S C 2.058 176.461 174.600 -0.327 0.000 1.026 13 S CA 0.821 58.443 58.200 -0.963 0.000 0.981 13 S CB -0.594 62.243 63.200 -0.605 0.000 0.818 13 S HN 0.504 nan 8.310 nan 0.000 0.472 14 A N 1.843 124.572 122.820 -0.151 0.000 1.898 14 A HA -0.070 4.405 4.320 0.258 0.000 0.216 14 A C 2.196 179.762 177.584 -0.030 0.000 1.181 14 A CA 1.567 53.572 52.037 -0.052 0.000 0.620 14 A CB -0.887 18.088 19.000 -0.041 0.000 0.819 14 A HN 0.691 nan 8.150 nan 0.000 0.442 15 E N -1.490 118.689 120.200 -0.036 0.000 2.077 15 E HA -0.259 4.245 4.350 0.258 0.000 0.193 15 E C 1.793 178.399 176.600 0.010 0.000 0.989 15 E CA 1.452 57.847 56.400 -0.009 0.000 0.800 15 E CB -0.304 29.401 29.700 0.009 0.000 0.746 15 E HN 0.765 nan 8.360 nan 0.000 0.452 16 W N 0.375 121.582 121.300 -0.156 0.000 2.358 16 W HA -0.211 4.604 4.660 0.259 0.000 0.303 16 W C 1.988 178.483 176.519 -0.040 0.000 1.208 16 W CA 1.554 58.850 57.345 -0.082 0.000 1.274 16 W CB -0.333 29.064 29.460 -0.104 0.000 1.138 16 W HN -0.079 nan 8.180 nan 0.000 0.515 17 V N 1.398 121.397 119.914 0.142 0.000 2.343 17 V HA -0.327 3.948 4.120 0.258 0.000 0.247 17 V C 2.468 178.478 176.094 -0.140 0.000 1.051 17 V CA 2.328 64.641 62.300 0.021 0.000 1.036 17 V CB -0.856 31.045 31.823 0.130 0.000 0.654 17 V HN 0.178 nan 8.190 nan 0.000 0.451 18 R N 0.193 120.634 120.500 -0.097 0.000 2.105 18 R HA -0.151 4.344 4.340 0.258 0.000 0.239 18 R C 1.926 178.132 176.300 -0.156 0.000 1.135 18 R CA 1.914 57.954 56.100 -0.100 0.000 0.967 18 R CB -0.438 29.826 30.300 -0.060 0.000 0.861 18 R HN 0.654 nan 8.270 nan 0.000 0.442 19 N N 0.020 118.588 118.700 -0.221 0.000 2.463 19 N HA -0.004 4.891 4.740 0.258 0.000 0.181 19 N C -0.037 175.255 175.510 -0.363 0.000 1.078 19 N CA 0.193 53.096 53.050 -0.245 0.000 0.902 19 N CB 0.282 38.643 38.487 -0.211 0.000 0.970 19 N HN 0.162 nan 8.380 nan 0.000 0.451 20 N N 0.624 118.999 118.700 -0.542 0.000 2.642 20 N HA 0.114 5.009 4.740 0.258 0.000 0.308 20 N C -2.178 173.087 175.510 -0.409 0.000 1.914 20 N CA -0.779 51.901 53.050 -0.616 0.000 0.893 20 N CB 1.333 39.047 38.487 -1.288 0.000 1.322 20 N HN 0.167 nan 8.380 nan 0.000 0.490 21 P HA -0.095 nan 4.420 nan 0.000 0.220 21 P C 0.491 177.738 177.300 -0.089 0.000 1.148 21 P CA 1.268 64.288 63.100 -0.133 0.000 0.803 21 P CB 0.311 31.955 31.700 -0.093 0.000 0.782 22 N N -0.706 117.938 118.700 -0.094 0.000 2.353 22 N HA -0.012 4.882 4.740 0.258 0.000 0.185 22 N C 0.656 176.144 175.510 -0.036 0.000 1.098 22 N CA -0.274 52.745 53.050 -0.052 0.000 0.872 22 N CB 0.004 38.463 38.487 -0.048 0.000 0.970 22 N HN 0.143 nan 8.380 nan 0.000 0.467 23 D N 1.868 122.238 120.400 -0.050 0.000 2.443 23 D HA -0.009 4.786 4.640 0.258 0.000 0.239 23 D C -1.382 174.945 176.300 0.045 0.000 1.136 23 D CA -1.478 52.532 54.000 0.016 0.000 0.879 23 D CB 1.350 42.196 40.800 0.076 0.000 1.195 23 D HN 0.094 nan 8.370 nan 0.000 0.443 24 P HA -0.063 nan 4.420 nan 0.000 0.226 24 P C 0.788 178.062 177.300 -0.044 0.000 1.153 24 P CA 0.750 63.842 63.100 -0.013 0.000 0.777 24 P CB 0.295 31.967 31.700 -0.046 0.000 0.794 25 R N -1.120 119.345 120.500 -0.058 0.000 2.297 25 R HA 0.115 4.610 4.340 0.258 0.000 0.197 25 R C 2.046 178.476 176.300 0.217 0.000 0.943 25 R CA 0.643 56.669 56.100 -0.123 0.000 1.038 25 R CB -0.604 29.518 30.300 -0.297 0.000 0.957 25 R HN 0.117 nan 8.270 nan 0.000 0.484 26 T N 1.504 116.217 114.554 0.265 0.000 2.777 26 T HA -0.044 4.461 4.350 0.258 0.000 0.266 26 T C -1.066 173.772 174.700 0.230 0.000 1.040 26 T CA 1.008 63.301 62.100 0.322 0.000 1.141 26 T CB -0.677 68.297 68.868 0.178 0.000 0.868 26 T HN 0.130 nan 8.240 nan 0.000 0.444 27 P HA -0.054 nan 4.420 nan 0.000 0.215 27 P C 1.650 179.053 177.300 0.172 0.000 1.157 27 P CA 0.676 63.862 63.100 0.143 0.000 0.874 27 P CB -0.175 31.595 31.700 0.116 0.000 0.790 28 V N -0.663 119.390 119.914 0.231 0.000 2.307 28 V HA -0.206 4.069 4.120 0.258 0.000 0.245 28 V C 2.357 178.590 176.094 0.233 0.000 1.045 28 V CA 1.547 63.986 62.300 0.233 0.000 1.024 28 V CB -0.997 31.015 31.823 0.316 0.000 0.651 28 V HN 0.041 nan 8.190 nan 0.000 0.449 29 I N -0.345 120.402 120.570 0.295 0.000 2.226 29 I HA -0.256 4.069 4.170 0.258 0.000 0.245 29 I C 2.743 179.000 176.117 0.233 0.000 1.100 29 I CA 1.704 63.174 61.300 0.282 0.000 1.374 29 I CB -0.448 37.753 38.000 0.334 0.000 1.057 29 I HN 0.238 nan 8.210 nan 0.000 0.413 30 R N 1.021 121.651 120.500 0.216 0.000 2.080 30 R HA -0.213 4.282 4.340 0.258 0.000 0.236 30 R C 1.765 178.133 176.300 0.114 0.000 1.137 30 R CA 2.267 58.457 56.100 0.149 0.000 0.943 30 R CB -0.182 30.192 30.300 0.124 0.000 0.846 30 R HN 0.295 nan 8.270 nan 0.000 0.431 31 D N -0.490 119.979 120.400 0.114 0.000 2.194 31 D HA -0.061 4.733 4.640 0.258 0.000 0.204 31 D C 1.798 178.149 176.300 0.085 0.000 0.964 31 D CA 0.810 54.861 54.000 0.084 0.000 0.846 31 D CB 0.106 40.953 40.800 0.078 0.000 0.962 31 D HN 0.169 nan 8.370 nan 0.000 0.490 32 R N -0.456 120.119 120.500 0.125 0.000 2.254 32 R HA 0.319 4.814 4.340 0.258 0.000 0.193 32 R C 1.857 178.307 176.300 0.249 0.000 0.929 32 R CA 0.099 56.291 56.100 0.153 0.000 1.038 32 R CB 0.794 31.184 30.300 0.151 0.000 1.009 32 R HN 0.270 nan 8.270 nan 0.000 0.512 33 I N -0.987 119.734 120.570 0.253 0.000 3.650 33 I HA 0.135 4.459 4.170 0.258 0.000 0.261 33 I C 1.783 178.050 176.117 0.250 0.000 1.154 33 I CA 0.512 62.038 61.300 0.377 0.000 1.418 33 I CB -0.147 38.057 38.000 0.341 0.000 1.539 33 I HN -0.082 nan 8.210 nan 0.000 0.449 34 A N 0.770 123.683 122.820 0.156 0.000 2.119 34 A HA -0.117 4.358 4.320 0.258 0.000 0.217 34 A C 2.181 179.788 177.584 0.038 0.000 1.153 34 A CA 1.687 53.772 52.037 0.080 0.000 0.692 34 A CB -0.583 18.450 19.000 0.055 0.000 0.799 34 A HN 0.514 nan 8.150 nan 0.000 0.458 35 S N -1.101 114.618 115.700 0.032 0.000 2.593 35 S HA 0.223 4.848 4.470 0.258 0.000 0.217 35 S C 0.324 174.885 174.600 -0.065 0.000 0.966 35 S CA 0.058 58.250 58.200 -0.014 0.000 0.914 35 S CB -0.366 62.832 63.200 -0.004 0.000 0.776 35 S HN 0.083 nan 8.310 nan 0.000 0.523 36 V N 3.731 123.588 119.914 -0.095 0.000 2.439 36 V HA 0.407 4.682 4.120 0.258 0.000 0.282 36 V C -2.489 173.519 176.094 -0.143 0.000 1.039 36 V CA -2.271 59.876 62.300 -0.255 0.000 0.913 36 V CB 1.068 32.469 31.823 -0.704 0.000 0.983 36 V HN 0.155 nan 8.190 nan 0.000 0.460 37 P HA 0.196 nan 4.420 nan 0.000 0.264 37 P C -0.716 176.605 177.300 0.035 0.000 1.193 37 P CA 0.214 63.304 63.100 -0.016 0.000 0.763 37 P CB 0.361 32.103 31.700 0.070 0.000 0.810 38 Q N 0.843 120.715 119.800 0.121 0.000 2.501 38 Q HA 0.575 5.070 4.340 0.258 0.000 0.288 38 Q C 0.149 176.284 176.000 0.225 0.000 1.051 38 Q CA -1.073 54.868 55.803 0.230 0.000 0.788 38 Q CB 1.823 30.741 28.738 0.300 0.000 1.469 38 Q HN 0.460 nan 8.270 nan 0.000 0.416 39 G N 0.413 109.377 108.800 0.275 0.000 2.484 39 G HA2 0.231 4.346 3.960 0.258 0.000 0.235 39 G HA3 0.231 4.346 3.960 0.258 0.000 0.235 39 G C -0.605 174.504 174.900 0.349 0.000 1.282 39 G CA 0.083 45.340 45.100 0.263 0.000 0.857 39 G HN 0.350 nan 8.290 nan 0.000 0.571 40 T N 2.049 116.776 114.554 0.289 0.000 2.758 40 T HA 0.329 4.834 4.350 0.258 0.000 0.285 40 T C -0.811 173.995 174.700 0.176 0.000 0.981 40 T CA -0.112 62.143 62.100 0.257 0.000 0.965 40 T CB 0.725 69.737 68.868 0.240 0.000 0.927 40 T HN 0.461 nan 8.240 nan 0.000 0.448 41 W N 2.669 123.892 121.300 -0.127 0.000 2.417 41 W HA 0.607 5.420 4.660 0.255 0.000 0.317 41 W C -0.702 175.609 176.519 -0.346 0.000 1.121 41 W CA -1.145 56.161 57.345 -0.065 0.000 1.208 41 W CB 0.477 29.929 29.460 -0.013 0.000 1.253 41 W HN 0.529 nan 8.180 nan 0.000 0.533 42 F N 2.648 122.868 119.950 0.450 0.000 2.434 42 F HA 0.480 5.161 4.527 0.257 0.000 0.367 42 F C 0.636 176.682 175.800 0.410 0.000 1.093 42 F CA -0.724 57.574 58.000 0.497 0.000 1.085 42 F CB 1.021 40.443 39.000 0.703 0.000 1.322 42 F HN 0.517 nan 8.300 nan 0.000 0.452 43 A N 1.648 124.626 122.820 0.264 0.000 2.589 43 A HA 0.318 4.793 4.320 0.258 0.000 0.283 43 A C -0.229 177.252 177.584 -0.171 0.000 1.187 43 A CA -0.132 51.933 52.037 0.047 0.000 0.957 43 A CB -0.178 18.827 19.000 0.007 0.000 1.175 43 A HN 0.558 nan 8.150 nan 0.000 0.532 44 H N -0.515 118.674 119.070 0.198 0.000 2.524 44 H HA 0.289 5.001 4.556 0.259 0.000 0.353 44 H C -1.032 174.316 175.328 0.034 0.000 1.136 44 H CA -0.549 55.574 56.048 0.124 0.000 1.193 44 H CB 1.190 31.058 29.762 0.177 0.000 1.558 44 H HN 0.346 nan 8.280 nan 0.000 0.515 45 H N 2.504 121.554 119.070 -0.034 0.000 3.109 45 H HA 0.087 4.798 4.556 0.258 0.000 0.266 45 H C -0.072 175.285 175.328 0.050 0.000 1.334 45 H CA -0.426 55.486 56.048 -0.227 0.000 1.456 45 H CB -0.441 29.206 29.762 -0.193 0.000 1.587 45 H HN 0.674 nan 8.280 nan 0.000 0.500 46 N N 4.084 122.843 118.700 0.097 0.000 2.757 46 N HA 0.207 5.102 4.740 0.258 0.000 0.296 46 N C -2.358 173.289 175.510 0.227 0.000 1.874 46 N CA -1.656 51.495 53.050 0.168 0.000 0.885 46 N CB 1.462 40.111 38.487 0.271 0.000 1.242 46 N HN 0.239 nan 8.380 nan 0.000 0.488 47 P HA -0.200 nan 4.420 nan 0.000 0.217 47 P C 1.734 179.081 177.300 0.078 0.000 1.162 47 P CA 1.939 65.123 63.100 0.140 0.000 0.901 47 P CB -0.045 31.660 31.700 0.007 0.000 0.793 48 G N -1.516 107.310 108.800 0.044 0.000 2.471 48 G HA2 -0.217 3.898 3.960 0.258 0.000 0.219 48 G HA3 -0.217 3.898 3.960 0.258 0.000 0.219 48 G C 1.342 176.258 174.900 0.027 0.000 1.125 48 G CA 0.676 45.792 45.100 0.028 0.000 0.775 48 G HN 0.300 nan 8.290 nan 0.000 0.548 49 Q N -1.051 118.781 119.800 0.053 0.000 2.378 49 Q HA 0.301 4.796 4.340 0.258 0.000 0.229 49 Q C 2.039 178.068 176.000 0.048 0.000 0.882 49 Q CA -0.304 55.533 55.803 0.058 0.000 0.936 49 Q CB 0.145 28.937 28.738 0.090 0.000 1.092 49 Q HN 0.382 nan 8.270 nan 0.000 0.535 50 I N 0.263 120.860 120.570 0.045 0.000 2.315 50 I HA -0.226 4.099 4.170 0.258 0.000 0.248 50 I C 1.537 177.519 176.117 -0.226 0.000 1.117 50 I CA 1.623 62.895 61.300 -0.047 0.000 1.404 50 I CB -0.318 37.601 38.000 -0.135 0.000 1.071 50 I HN 0.136 nan 8.210 nan 0.000 0.419 51 T N 0.194 114.631 114.554 -0.196 0.000 2.708 51 T HA -0.118 4.387 4.350 0.258 0.000 0.266 51 T C 1.814 176.401 174.700 -0.187 0.000 1.037 51 T CA 1.467 63.431 62.100 -0.226 0.000 1.146 51 T CB -1.061 67.718 68.868 -0.148 0.000 0.865 51 T HN 0.559 nan 8.240 nan 0.000 0.435 52 G N 0.811 109.547 108.800 -0.106 0.000 2.422 52 G HA2 -0.202 3.913 3.960 0.258 0.000 0.218 52 G HA3 -0.202 3.913 3.960 0.258 0.000 0.218 52 G C 1.522 176.389 174.900 -0.056 0.000 1.146 52 G CA 0.516 45.576 45.100 -0.067 0.000 0.769 52 G HN 0.486 nan 8.290 nan 0.000 0.547 53 Q N -0.212 119.567 119.800 -0.034 0.000 2.050 53 Q HA -0.068 4.427 4.340 0.258 0.000 0.202 53 Q C 2.858 178.826 176.000 -0.053 0.000 0.980 53 Q CA 1.423 57.252 55.803 0.044 0.000 0.840 53 Q CB -0.281 28.583 28.738 0.210 0.000 0.898 53 Q HN 0.386 nan 8.270 nan 0.000 0.424 54 V N 1.397 121.119 119.914 -0.320 0.000 2.295 54 V HA -0.248 4.027 4.120 0.258 0.000 0.246 54 V C 1.976 177.905 176.094 -0.276 0.000 1.049 54 V CA 1.977 63.970 62.300 -0.511 0.000 1.024 54 V CB -0.555 30.660 31.823 -1.013 0.000 0.648 54 V HN 0.379 nan 8.190 nan 0.000 0.447 55 D N 0.313 120.581 120.400 -0.220 0.000 2.104 55 D HA -0.172 4.623 4.640 0.258 0.000 0.194 55 D C 2.166 178.411 176.300 -0.092 0.000 0.994 55 D CA 1.795 55.709 54.000 -0.144 0.000 0.830 55 D CB -0.128 40.603 40.800 -0.116 0.000 0.959 55 D HN 0.377 nan 8.370 nan 0.000 0.452 56 A N 0.547 123.333 122.820 -0.056 0.000 1.877 56 A HA -0.119 4.355 4.320 0.258 0.000 0.216 56 A C 2.503 180.082 177.584 -0.009 0.000 1.186 56 A CA 1.349 53.377 52.037 -0.015 0.000 0.620 56 A CB -0.956 18.058 19.000 0.022 0.000 0.822 56 A HN 0.402 nan 8.150 nan 0.000 0.443 57 L N -1.023 120.205 121.223 0.009 0.000 2.017 57 L HA -0.190 4.305 4.340 0.258 0.000 0.208 57 L C 2.585 179.378 176.870 -0.128 0.000 1.073 57 L CA 1.579 56.431 54.840 0.020 0.000 0.745 57 L CB -0.241 41.901 42.059 0.138 0.000 0.894 57 L HN 0.309 nan 8.230 nan 0.000 0.432 58 M N -0.977 118.548 119.600 -0.124 0.000 2.159 58 M HA -0.177 4.458 4.480 0.258 0.000 0.263 58 M C 2.424 178.633 176.300 -0.152 0.000 1.063 58 M CA 1.459 56.668 55.300 -0.151 0.000 1.110 58 M CB -1.238 31.287 32.600 -0.126 0.000 1.374 58 M HN 0.248 nan 8.290 nan 0.000 0.411 59 S N 0.852 116.484 115.700 -0.113 0.000 2.368 59 S HA -0.020 4.605 4.470 0.258 0.000 0.224 59 S C 2.124 176.667 174.600 -0.094 0.000 1.029 59 S CA 1.231 59.380 58.200 -0.087 0.000 0.988 59 S CB -0.297 62.870 63.200 -0.055 0.000 0.838 59 S HN 0.567 nan 8.310 nan 0.000 0.462 60 A N 1.630 124.388 122.820 -0.103 0.000 1.877 60 A HA 0.109 4.584 4.320 0.258 0.000 0.216 60 A C 2.352 179.817 177.584 -0.199 0.000 1.186 60 A CA 1.720 53.714 52.037 -0.073 0.000 0.620 60 A CB -1.107 17.915 19.000 0.036 0.000 0.822 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 A N -1.090 121.404 122.820 -0.543 0.000 1.902 61 A HA -0.180 4.294 4.320 0.258 0.000 0.217 61 A C 2.155 179.599 177.584 -0.233 0.000 1.181 61 A CA 2.077 53.705 52.037 -0.682 0.000 0.623 61 A CB -0.508 17.971 19.000 -0.868 0.000 0.818 61 A HN 0.532 nan 8.150 nan 0.000 0.443 62 Q N -0.244 119.452 119.800 -0.173 0.000 2.119 62 Q HA 0.000 4.495 4.340 0.258 0.000 0.201 62 Q C 2.037 178.002 176.000 -0.057 0.000 0.972 62 Q CA 1.932 57.679 55.803 -0.094 0.000 0.847 62 Q CB -0.563 28.127 28.738 -0.080 0.000 0.903 62 Q HN 0.567 nan 8.270 nan 0.000 0.433 63 A N 0.041 122.831 122.820 -0.050 0.000 1.933 63 A HA -0.045 4.430 4.320 0.258 0.000 0.218 63 A C 2.180 179.765 177.584 0.002 0.000 1.175 63 A CA 1.672 53.698 52.037 -0.018 0.000 0.628 63 A CB -0.940 18.056 19.000 -0.007 0.000 0.814 63 A HN 0.479 nan 8.150 nan 0.000 0.444 64 A N -1.627 121.203 122.820 0.018 0.000 2.167 64 A HA 0.377 4.852 4.320 0.258 0.000 0.214 64 A C 1.845 179.447 177.584 0.031 0.000 1.151 64 A CA 1.278 53.349 52.037 0.058 0.000 0.735 64 A CB -1.013 18.083 19.000 0.161 0.000 0.802 64 A HN 1.939 nan 8.150 nan 0.000 0.467 65 G N -0.729 108.070 108.800 -0.002 0.000 2.198 65 G HA2 -0.218 3.897 3.960 0.258 0.000 0.257 65 G HA3 -0.218 3.897 3.960 0.258 0.000 0.257 65 G C -0.061 174.826 174.900 -0.022 0.000 1.042 65 G CA 0.636 45.726 45.100 -0.018 0.000 0.791 65 G HN 0.445 nan 8.290 nan 0.000 0.502 66 K N -0.887 119.509 120.400 -0.006 0.000 2.395 66 K HA 0.731 5.206 4.320 0.258 0.000 0.247 66 K C -0.356 176.238 176.600 -0.010 0.000 0.973 66 K CA -1.136 55.159 56.287 0.013 0.000 0.828 66 K CB 1.916 34.510 32.500 0.157 0.000 1.272 66 K HN 0.080 nan 8.250 nan 0.000 0.439 67 I N 3.770 124.333 120.570 -0.012 0.000 2.330 67 I HA 0.235 4.560 4.170 0.258 0.000 0.289 67 I C -2.139 174.094 176.117 0.193 0.000 1.001 67 I CA -1.979 59.338 61.300 0.029 0.000 1.193 67 I CB 1.458 39.410 38.000 -0.079 0.000 1.345 67 I HN 0.254 nan 8.210 nan 0.000 0.461 68 P HA 0.331 nan 4.420 nan 0.000 0.281 68 P C -0.631 176.833 177.300 0.273 0.000 1.249 68 P CA -0.300 62.960 63.100 0.266 0.000 0.810 68 P CB 1.160 32.952 31.700 0.154 0.000 1.008 69 I N 2.535 123.262 120.570 0.262 0.000 2.312 69 I HA 0.305 4.629 4.170 0.258 0.000 0.290 69 I C 0.249 176.511 176.117 0.241 0.000 1.008 69 I CA -0.503 60.923 61.300 0.209 0.000 1.226 69 I CB 0.508 38.566 38.000 0.098 0.000 1.371 69 I HN 0.056 nan 8.210 nan 0.000 0.468 70 L N 6.899 128.274 121.223 0.255 0.000 2.346 70 L HA 0.720 5.215 4.340 0.258 0.000 0.274 70 L C -0.740 176.223 176.870 0.156 0.000 1.007 70 L CA -1.064 53.969 54.840 0.321 0.000 0.818 70 L CB 2.135 44.450 42.059 0.426 0.000 1.284 70 L HN 0.232 nan 8.230 nan 0.000 0.424 71 V N 2.563 122.529 119.914 0.087 0.000 2.531 71 V HA 0.420 4.694 4.120 0.258 0.000 0.301 71 V C -0.216 175.900 176.094 0.036 0.000 1.034 71 V CA -0.806 61.351 62.300 -0.238 0.000 0.865 71 V CB 2.139 33.267 31.823 -1.159 0.000 0.995 71 V HN 0.517 nan 8.190 nan 0.000 0.424 72 V N 1.429 121.356 119.914 0.023 0.000 2.435 72 V HA 0.868 5.143 4.120 0.258 0.000 0.290 72 V C 0.113 176.311 176.094 0.173 0.000 1.030 72 V CA -0.196 62.225 62.300 0.202 0.000 0.881 72 V CB 1.630 33.524 31.823 0.118 0.000 0.983 72 V HN 0.848 nan 8.190 nan 0.000 0.445 73 S N 3.786 119.637 115.700 0.253 0.000 2.440 73 S HA 0.409 5.034 4.470 0.258 0.000 0.142 73 S C 0.134 174.792 174.600 0.097 0.000 1.578 73 S CA -0.278 58.023 58.200 0.169 0.000 1.260 73 S CB -0.392 62.972 63.200 0.274 0.000 1.407 73 S HN 1.033 nan 8.310 nan 0.000 0.392 74 N N 1.321 120.053 118.700 0.053 0.000 2.036 74 N HA 0.233 5.128 4.740 0.258 0.000 0.228 74 N C 0.143 175.562 175.510 -0.152 0.000 1.368 74 N CA -0.055 52.943 53.050 -0.087 0.000 0.846 74 N CB 0.733 38.976 38.487 -0.406 0.000 1.145 74 N HN 0.513 nan 8.380 nan 0.000 0.502 75 A N 1.947 124.538 122.820 -0.382 0.000 2.316 75 A HA 0.574 5.049 4.320 0.258 0.000 0.284 75 A C -2.420 174.945 177.584 -0.366 0.000 1.115 75 A CA -1.075 50.519 52.037 -0.739 0.000 0.812 75 A CB 0.342 18.683 19.000 -1.099 0.000 1.064 75 A HN 0.118 nan 8.150 nan 0.000 0.489 76 P HA 0.466 nan 4.420 nan 0.000 0.274 76 P C 0.757 177.962 177.300 -0.158 0.000 1.237 76 P CA 0.895 63.817 63.100 -0.295 0.000 0.793 76 P CB 1.149 32.554 31.700 -0.491 0.000 0.977 77 G N 1.109 109.828 108.800 -0.135 0.000 2.551 77 G HA2 -0.183 3.931 3.960 0.258 0.000 0.186 77 G HA3 -0.183 3.931 3.960 0.258 0.000 0.186 77 G C 1.191 176.029 174.900 -0.102 0.000 1.002 77 G CA -0.243 44.801 45.100 -0.094 0.000 0.723 77 G HN 0.449 nan 8.290 nan 0.000 0.481 78 R N 0.810 121.250 120.500 -0.100 0.000 2.120 78 R HA 0.021 4.516 4.340 0.258 0.000 0.234 78 R C 1.278 177.548 176.300 -0.050 0.000 1.123 78 R CA 1.671 57.725 56.100 -0.077 0.000 0.975 78 R CB -0.123 30.137 30.300 -0.067 0.000 0.866 78 R HN 0.531 nan 8.270 nan 0.000 0.446 79 D N -1.636 118.734 120.400 -0.049 0.000 2.525 79 D HA 0.098 4.892 4.640 0.258 0.000 0.229 79 D C 0.080 176.359 176.300 -0.034 0.000 1.202 79 D CA -0.484 53.498 54.000 -0.030 0.000 0.828 79 D CB -0.335 40.451 40.800 -0.024 0.000 1.008 79 D HN 0.119 nan 8.370 nan 0.000 0.493 80 c N -1.065 117.506 118.600 -0.047 0.000 4.473 80 c HA 0.163 4.888 4.570 0.258 0.000 0.272 80 c C 1.174 175.236 174.090 -0.046 0.000 1.434 80 c CA 0.327 56.630 56.329 -0.045 0.000 1.761 80 c CB -1.761 40.733 42.510 -0.026 0.000 1.564 80 c HN 0.956 nan 8.230 nan 0.000 0.725 87 G N -0.356 108.357 108.800 -0.144 0.000 2.599 87 G HA2 0.540 4.655 3.960 0.258 0.000 0.210 87 G HA3 0.540 4.655 3.960 0.258 0.000 0.210 87 G C 1.048 175.826 174.900 -0.203 0.000 1.177 87 G CA 1.427 46.453 45.100 -0.123 0.000 0.835 87 G HN 1.609 nan 8.290 nan 0.000 0.575 88 A N 0.977 123.586 122.820 -0.351 0.000 2.462 88 A HA 0.517 4.992 4.320 0.258 0.000 0.243 88 A C -0.961 176.401 177.584 -0.370 0.000 1.076 88 A CA -0.697 50.960 52.037 -0.634 0.000 0.773 88 A CB 0.576 19.284 19.000 -0.487 0.000 1.010 88 A HN 0.188 nan 8.150 nan 0.000 0.493 89 P HA 0.007 nan 4.420 nan 0.000 0.230 89 P C 0.118 177.318 177.300 -0.166 0.000 1.158 89 P CA 1.458 64.462 63.100 -0.159 0.000 0.769 89 P CB 0.050 31.712 31.700 -0.064 0.000 0.807 90 S N -3.540 112.038 115.700 -0.204 0.000 2.615 90 S HA 0.258 4.882 4.470 0.258 0.000 0.268 90 S C 0.575 175.054 174.600 -0.201 0.000 1.146 90 S CA -0.736 57.339 58.200 -0.209 0.000 0.818 90 S CB 0.297 63.440 63.200 -0.095 0.000 1.111 90 S HN -0.112 nan 8.310 nan 0.000 0.465 91 H N 1.377 120.402 119.070 -0.075 0.000 2.387 91 H HA 0.028 4.739 4.556 0.258 0.000 0.299 91 H C 2.204 177.516 175.328 -0.026 0.000 1.090 91 H CA 2.035 58.047 56.048 -0.061 0.000 1.332 91 H CB -0.508 29.190 29.762 -0.107 0.000 1.386 91 H HN 0.620 nan 8.280 nan 0.000 0.516 92 S N 0.501 116.238 115.700 0.061 0.000 2.359 92 S HA -0.162 4.462 4.470 0.258 0.000 0.224 92 S C 2.469 177.084 174.600 0.024 0.000 1.035 92 S CA 1.093 59.295 58.200 0.003 0.000 1.018 92 S CB -0.321 62.881 63.200 0.004 0.000 0.876 92 S HN 0.573 nan 8.310 nan 0.000 0.448 93 A N 0.252 123.095 122.820 0.038 0.000 1.933 93 A HA -0.123 4.351 4.320 0.258 0.000 0.218 93 A C 1.957 179.619 177.584 0.130 0.000 1.175 93 A CA 1.601 53.686 52.037 0.080 0.000 0.628 93 A CB -0.921 18.088 19.000 0.015 0.000 0.814 93 A HN 0.616 nan 8.150 nan 0.000 0.444 94 Y N 0.514 120.790 120.300 -0.039 0.000 2.181 94 Y HA -0.193 4.511 4.550 0.257 0.000 0.288 94 Y C 2.454 178.471 175.900 0.196 0.000 1.146 94 Y CA 2.044 60.177 58.100 0.055 0.000 1.164 94 Y CB -0.219 38.233 38.460 -0.014 0.000 0.982 94 Y HN 0.262 nan 8.280 nan 0.000 0.515 95 R N -0.653 119.899 120.500 0.087 0.000 2.092 95 R HA -0.111 4.384 4.340 0.258 0.000 0.231 95 R C 2.398 178.702 176.300 0.006 0.000 1.119 95 R CA 1.498 57.532 56.100 -0.109 0.000 0.970 95 R CB -0.344 29.585 30.300 -0.618 0.000 0.864 95 R HN 0.213 nan 8.270 nan 0.000 0.440 96 S N -0.200 115.534 115.700 0.056 0.000 2.406 96 S HA -0.144 4.481 4.470 0.258 0.000 0.228 96 S C 1.265 175.966 174.600 0.168 0.000 1.020 96 S CA 0.783 59.053 58.200 0.118 0.000 0.965 96 S CB -0.186 63.084 63.200 0.116 0.000 0.798 96 S HN 0.494 nan 8.310 nan 0.000 0.488 97 W N 1.714 123.017 121.300 0.006 0.000 2.409 97 W HA 0.021 4.835 4.660 0.256 0.000 0.299 97 W C 1.711 178.200 176.519 -0.050 0.000 1.203 97 W CA 0.501 57.855 57.345 0.015 0.000 1.298 97 W CB -0.307 29.224 29.460 0.117 0.000 1.127 97 W HN 0.203 nan 8.180 nan 0.000 0.528 98 I N 1.057 121.576 120.570 -0.084 0.000 2.394 98 I HA -0.248 4.077 4.170 0.258 0.000 0.251 98 I C 1.867 177.920 176.117 -0.106 0.000 1.136 98 I CA 1.829 62.969 61.300 -0.266 0.000 1.425 98 I CB -0.587 37.275 38.000 -0.230 0.000 1.079 98 I HN -0.090 nan 8.210 nan 0.000 0.425 99 D N 0.483 120.894 120.400 0.018 0.000 2.117 99 D HA -0.183 4.611 4.640 0.258 0.000 0.197 99 D C 2.055 178.329 176.300 -0.043 0.000 0.987 99 D CA 1.261 55.279 54.000 0.030 0.000 0.829 99 D CB -0.097 40.765 40.800 0.103 0.000 0.961 99 D HN 0.494 nan 8.370 nan 0.000 0.460 100 E N -0.277 119.872 120.200 -0.086 0.000 2.110 100 E HA -0.159 4.345 4.350 0.258 0.000 0.193 100 E C 1.954 178.415 176.600 -0.231 0.000 0.988 100 E CA 0.337 56.653 56.400 -0.141 0.000 0.804 100 E CB -0.177 29.438 29.700 -0.141 0.000 0.745 100 E HN 0.217 nan 8.360 nan 0.000 0.458 101 F N 1.760 121.385 119.950 -0.541 0.000 2.069 101 F HA -0.224 4.458 4.527 0.258 0.000 0.298 101 F C 2.295 177.875 175.800 -0.368 0.000 1.113 101 F CA 1.607 59.245 58.000 -0.603 0.000 1.214 101 F CB -0.461 38.009 39.000 -0.884 0.000 0.978 101 F HN -0.060 nan 8.300 nan 0.000 0.474 102 A N 0.279 123.133 122.820 0.057 0.000 1.978 102 A HA -0.089 4.386 4.320 0.258 0.000 0.220 102 A C 2.343 179.887 177.584 -0.068 0.000 1.170 102 A CA 1.721 53.775 52.037 0.027 0.000 0.636 102 A CB -1.576 17.427 19.000 0.005 0.000 0.810 102 A HN 0.522 nan 8.150 nan 0.000 0.448 103 A N -0.714 122.047 122.820 -0.097 0.000 2.070 103 A HA 0.178 4.652 4.320 0.258 0.000 0.220 103 A C 2.172 179.675 177.584 -0.134 0.000 1.159 103 A CA 1.583 53.560 52.037 -0.099 0.000 0.656 103 A CB -0.956 17.991 19.000 -0.088 0.000 0.800 103 A HN 0.719 nan 8.150 nan 0.000 0.453 104 G N -0.663 108.011 108.800 -0.211 0.000 2.712 104 G HA2 0.084 4.198 3.960 0.258 0.000 0.212 104 G HA3 0.084 4.198 3.960 0.258 0.000 0.212 104 G C 1.366 176.142 174.900 -0.206 0.000 1.142 104 G CA 0.554 45.509 45.100 -0.242 0.000 0.789 104 G HN 0.443 nan 8.290 nan 0.000 0.535 105 L N -0.359 120.763 121.223 -0.168 0.000 2.109 105 L HA 0.044 4.539 4.340 0.258 0.000 0.207 105 L C 1.063 177.882 176.870 -0.084 0.000 1.086 105 L CA 0.466 55.237 54.840 -0.115 0.000 0.760 105 L CB -0.196 41.828 42.059 -0.058 0.000 0.910 105 L HN 0.033 nan 8.230 nan 0.000 0.437 106 K N 1.227 121.582 120.400 -0.076 0.000 3.156 106 K HA -0.249 4.226 4.320 0.258 0.000 0.266 106 K C -0.099 176.471 176.600 -0.049 0.000 0.966 106 K CA 0.732 56.983 56.287 -0.061 0.000 0.719 106 K CB -2.309 30.153 32.500 -0.063 0.000 1.333 106 K HN 0.532 nan 8.250 nan 0.000 0.468 107 N N -1.273 117.401 118.700 -0.043 0.000 2.741 107 N HA -0.203 4.691 4.740 0.258 0.000 0.250 107 N C -0.231 175.260 175.510 -0.032 0.000 1.115 107 N CA 1.353 54.382 53.050 -0.035 0.000 0.724 107 N CB -0.536 37.931 38.487 -0.034 0.000 1.090 107 N HN 0.554 nan 8.380 nan 0.000 0.558 108 R N 0.544 121.024 120.500 -0.034 0.000 2.643 108 R HA 0.470 4.965 4.340 0.258 0.000 0.272 108 R C -2.124 174.172 176.300 -0.007 0.000 0.995 108 R CA -1.451 54.631 56.100 -0.030 0.000 1.032 108 R CB 1.072 31.344 30.300 -0.047 0.000 1.126 108 R HN -0.028 nan 8.270 nan 0.000 0.505 109 P HA 0.255 nan 4.420 nan 0.000 0.277 109 P C -1.431 175.925 177.300 0.095 0.000 1.240 109 P CA -0.241 62.891 63.100 0.053 0.000 0.798 109 P CB 1.472 33.200 31.700 0.047 0.000 0.979 110 A N 1.932 124.865 122.820 0.188 0.000 2.582 110 A HA 0.488 4.963 4.320 0.258 0.000 0.297 110 A C -1.851 176.011 177.584 0.463 0.000 1.059 110 A CA -0.529 51.668 52.037 0.267 0.000 0.705 110 A CB 0.696 19.808 19.000 0.187 0.000 1.279 110 A HN 0.314 nan 8.150 nan 0.000 0.404 111 Y N 1.436 121.870 120.300 0.223 0.000 2.367 111 Y HA 0.559 5.260 4.550 0.251 0.000 0.342 111 Y C 0.204 176.248 175.900 0.240 0.000 0.979 111 Y CA -1.049 57.225 58.100 0.290 0.000 1.161 111 Y CB 0.954 39.571 38.460 0.262 0.000 1.155 111 Y HN 0.453 nan 8.280 nan 0.000 0.503 112 I N 5.665 126.443 120.570 0.347 0.000 2.355 112 I HA 0.288 4.613 4.170 0.258 0.000 0.288 112 I C -0.746 175.508 176.117 0.228 0.000 0.999 112 I CA -0.717 60.722 61.300 0.231 0.000 1.163 112 I CB 1.220 39.310 38.000 0.150 0.000 1.316 112 I HN 0.280 nan 8.210 nan 0.000 0.454 113 I N 7.333 127.988 120.570 0.142 0.000 2.304 113 I HA 0.231 4.556 4.170 0.258 0.000 0.291 113 I C 0.134 176.281 176.117 0.050 0.000 1.018 113 I CA -0.630 60.732 61.300 0.104 0.000 1.260 113 I CB 1.250 39.237 38.000 -0.021 0.000 1.390 113 I HN 0.167 nan 8.210 nan 0.000 0.475 114 V N 6.987 126.976 119.914 0.126 0.000 2.333 114 V HA 0.250 4.525 4.120 0.258 0.000 0.274 114 V C 0.210 176.322 176.094 0.030 0.000 1.028 114 V CA -0.545 61.813 62.300 0.097 0.000 0.851 114 V CB 0.210 32.147 31.823 0.189 0.000 1.000 114 V HN 0.765 nan 8.190 nan 0.000 0.456 115 E N 3.083 123.285 120.200 0.004 0.000 2.414 115 E HA -0.148 4.356 4.350 0.258 0.000 0.173 115 E C -2.414 174.172 176.600 -0.023 0.000 1.551 115 E CA -0.015 56.367 56.400 -0.030 0.000 0.661 115 E CB -1.072 28.564 29.700 -0.107 0.000 1.108 115 E HN 0.533 nan 8.360 nan 0.000 0.365 116 P HA -0.057 nan 4.420 nan 0.000 0.260 116 P C 0.373 177.706 177.300 0.054 0.000 1.172 116 P CA 0.583 63.720 63.100 0.062 0.000 0.760 116 P CB 0.454 32.238 31.700 0.141 0.000 0.773 117 D N 0.236 120.665 120.400 0.048 0.000 2.978 117 D HA -0.195 4.600 4.640 0.258 0.000 0.205 117 D C 0.970 177.226 176.300 -0.073 0.000 1.093 117 D CA 0.628 54.647 54.000 0.032 0.000 1.006 117 D CB -1.108 39.789 40.800 0.162 0.000 1.116 117 D HN 0.288 nan 8.370 nan 0.000 0.419 118 L N 0.775 121.931 121.223 -0.111 0.000 2.005 118 L HA -0.021 4.474 4.340 0.258 0.000 0.207 118 L C 2.345 179.054 176.870 -0.268 0.000 1.072 118 L CA 1.663 56.400 54.840 -0.171 0.000 0.744 118 L CB -0.478 41.468 42.059 -0.188 0.000 0.895 118 L HN 0.221 nan 8.230 nan 0.000 0.433 119 I N -1.038 119.348 120.570 -0.307 0.000 2.226 119 I HA -0.284 4.041 4.170 0.258 0.000 0.245 119 I C 2.324 178.059 176.117 -0.637 0.000 1.100 119 I CA 1.384 62.411 61.300 -0.454 0.000 1.374 119 I CB -0.405 37.402 38.000 -0.322 0.000 1.057 119 I HN 0.226 nan 8.210 nan 0.000 0.413 120 S N 0.725 116.094 115.700 -0.551 0.000 2.399 120 S HA -0.072 4.553 4.470 0.258 0.000 0.231 120 S C 1.951 176.292 174.600 -0.430 0.000 1.022 120 S CA 1.148 58.888 58.200 -0.767 0.000 0.983 120 S CB -0.194 62.142 63.200 -1.440 0.000 0.803 120 S HN 0.343 nan 8.310 nan 0.000 0.480 121 L N 1.302 122.394 121.223 -0.217 0.000 2.209 121 L HA 0.109 4.604 4.340 0.258 0.000 0.207 121 L C 2.544 179.337 176.870 -0.127 0.000 1.094 121 L CA 0.695 55.532 54.840 -0.004 0.000 0.790 121 L CB -0.434 41.650 42.059 0.041 0.000 0.932 121 L HN 0.385 nan 8.230 nan 0.000 0.447 122 M N 0.152 119.587 119.600 -0.275 0.000 2.279 122 M HA -0.165 4.470 4.480 0.258 0.000 0.264 122 M C 2.255 178.344 176.300 -0.351 0.000 1.062 122 M CA 2.191 57.309 55.300 -0.303 0.000 1.099 122 M CB -0.349 32.021 32.600 -0.383 0.000 1.394 122 M HN 0.325 nan 8.290 nan 0.000 0.426 123 S N -0.223 115.171 115.700 -0.511 0.000 2.469 123 S HA -0.049 4.576 4.470 0.258 0.000 0.238 123 S C 1.549 176.086 174.600 -0.106 0.000 0.998 123 S CA 1.357 59.267 58.200 -0.484 0.000 0.957 123 S CB -0.646 62.106 63.200 -0.746 0.000 0.764 123 S HN 0.632 nan 8.310 nan 0.000 0.514 124 S N 0.539 116.217 115.700 -0.037 0.000 2.603 124 S HA 0.244 4.869 4.470 0.258 0.000 0.220 124 S C 0.748 175.352 174.600 0.006 0.000 0.967 124 S CA -0.131 58.091 58.200 0.036 0.000 0.920 124 S CB -0.566 62.680 63.200 0.077 0.000 0.773 124 S HN 0.622 nan 8.310 nan 0.000 0.529 125 c N 1.568 120.145 118.600 -0.038 0.000 2.328 125 c HA 0.478 5.203 4.570 0.258 0.000 0.378 125 c C 1.057 175.135 174.090 -0.019 0.000 1.249 125 c CA -1.132 55.177 56.329 -0.033 0.000 2.204 125 c CB 0.144 42.616 42.510 -0.062 0.000 2.218 125 c HN 0.410 nan 8.230 nan 0.000 0.564 126 M N 0.940 120.537 119.600 -0.004 0.000 2.207 126 M HA 0.014 4.649 4.480 0.258 0.000 0.311 126 M C 1.356 177.663 176.300 0.012 0.000 1.127 126 M CA 0.206 55.515 55.300 0.014 0.000 1.181 126 M CB 0.216 32.833 32.600 0.029 0.000 1.409 126 M HN 0.816 nan 8.290 nan 0.000 0.461 127 Q N 0.663 120.484 119.800 0.035 0.000 2.084 127 Q HA -0.211 4.284 4.340 0.258 0.000 0.202 127 Q C 1.856 177.885 176.000 0.049 0.000 0.978 127 Q CA 1.990 57.816 55.803 0.038 0.000 0.844 127 Q CB -0.296 28.473 28.738 0.052 0.000 0.898 127 Q HN 0.673 nan 8.270 nan 0.000 0.426 128 H N -1.009 118.050 119.070 -0.019 0.000 2.389 128 H HA -0.055 4.656 4.556 0.259 0.000 0.299 128 H C 1.744 177.053 175.328 -0.030 0.000 1.081 128 H CA 1.395 57.431 56.048 -0.021 0.000 1.345 128 H CB 0.398 30.154 29.762 -0.010 0.000 1.393 128 H HN 0.203 nan 8.280 nan 0.000 0.520 129 V N 1.482 121.341 119.914 -0.092 0.000 2.287 129 V HA -0.303 3.972 4.120 0.258 0.000 0.248 129 V C 2.558 178.538 176.094 -0.189 0.000 1.053 129 V CA 2.038 64.256 62.300 -0.136 0.000 1.027 129 V CB -0.548 31.234 31.823 -0.069 0.000 0.646 129 V HN 0.508 nan 8.190 nan 0.000 0.447 130 Q N -0.554 119.147 119.800 -0.164 0.000 2.061 130 Q HA -0.287 4.208 4.340 0.258 0.000 0.204 130 Q C 2.361 178.237 176.000 -0.207 0.000 0.984 130 Q CA 1.889 57.568 55.803 -0.208 0.000 0.846 130 Q CB -0.284 28.356 28.738 -0.164 0.000 0.902 130 Q HN 0.693 nan 8.270 nan 0.000 0.421 131 Q N 0.568 120.271 119.800 -0.161 0.000 2.096 131 Q HA -0.188 4.307 4.340 0.258 0.000 0.204 131 Q C 1.980 177.841 176.000 -0.232 0.000 0.982 131 Q CA 1.166 56.883 55.803 -0.143 0.000 0.850 131 Q CB -0.018 28.680 28.738 -0.066 0.000 0.901 131 Q HN 0.410 nan 8.270 nan 0.000 0.422 132 E N -0.131 119.855 120.200 -0.356 0.000 2.106 132 E HA -0.134 4.371 4.350 0.258 0.000 0.192 132 E C 2.112 178.323 176.600 -0.647 0.000 0.984 132 E CA 0.902 57.021 56.400 -0.470 0.000 0.806 132 E CB 0.154 29.563 29.700 -0.485 0.000 0.750 132 E HN 0.148 nan 8.360 nan 0.000 0.458 133 V N 1.517 121.113 119.914 -0.530 0.000 2.295 133 V HA -0.251 4.023 4.120 0.258 0.000 0.246 133 V C 2.318 178.178 176.094 -0.389 0.000 1.049 133 V CA 1.427 63.432 62.300 -0.490 0.000 1.024 133 V CB -0.346 31.271 31.823 -0.344 0.000 0.648 133 V HN 0.261 nan 8.190 nan 0.000 0.447 134 L N -0.604 120.439 121.223 -0.299 0.000 2.156 134 L HA -0.142 4.353 4.340 0.258 0.000 0.208 134 L C 2.490 179.258 176.870 -0.171 0.000 1.095 134 L CA 1.380 56.089 54.840 -0.218 0.000 0.770 134 L CB -0.581 41.398 42.059 -0.133 0.000 0.914 134 L HN 0.364 nan 8.230 nan 0.000 0.439 135 E N -0.399 119.697 120.200 -0.172 0.000 2.110 135 E HA -0.179 4.326 4.350 0.258 0.000 0.193 135 E C 2.105 178.658 176.600 -0.079 0.000 0.988 135 E CA 1.665 58.005 56.400 -0.101 0.000 0.804 135 E CB -0.035 29.602 29.700 -0.106 0.000 0.745 135 E HN 0.364 nan 8.360 nan 0.000 0.458 136 T N 0.781 115.213 114.554 -0.203 0.000 2.777 136 T HA -0.124 4.381 4.350 0.258 0.000 0.266 136 T C 1.755 176.429 174.700 -0.044 0.000 1.040 136 T CA 0.886 62.914 62.100 -0.120 0.000 1.141 136 T CB -0.013 68.676 68.868 -0.298 0.000 0.868 136 T HN 0.079 nan 8.240 nan 0.000 0.444 137 M N 1.164 120.631 119.600 -0.222 0.000 2.086 137 M HA 0.004 4.639 4.480 0.258 0.000 0.261 137 M C 2.838 179.005 176.300 -0.222 0.000 1.067 137 M CA 1.470 56.520 55.300 -0.417 0.000 1.116 137 M CB -1.504 30.658 32.600 -0.730 0.000 1.348 137 M HN 0.301 nan 8.290 nan 0.000 0.407 138 A N -0.867 121.933 122.820 -0.034 0.000 1.908 138 A HA -0.239 4.236 4.320 0.258 0.000 0.218 138 A C 2.163 179.851 177.584 0.174 0.000 1.181 138 A CA 1.651 53.784 52.037 0.160 0.000 0.627 138 A CB -1.213 17.853 19.000 0.109 0.000 0.818 138 A HN 0.523 nan 8.150 nan 0.000 0.445 139 Y N 0.424 120.751 120.300 0.045 0.000 2.200 139 Y HA -0.047 4.658 4.550 0.258 0.000 0.290 139 Y C 2.676 178.624 175.900 0.081 0.000 1.137 139 Y CA 1.208 59.344 58.100 0.059 0.000 1.163 139 Y CB -0.464 38.027 38.460 0.053 0.000 0.988 139 Y HN 0.315 nan 8.280 nan 0.000 0.518 140 A N 0.045 123.058 122.820 0.322 0.000 1.877 140 A HA -0.110 4.365 4.320 0.258 0.000 0.216 140 A C 2.488 180.165 177.584 0.155 0.000 1.186 140 A CA 1.772 53.959 52.037 0.250 0.000 0.620 140 A CB -1.714 17.452 19.000 0.277 0.000 0.822 140 A HN 0.581 nan 8.150 nan 0.000 0.443 141 G N -0.192 108.765 108.800 0.262 0.000 2.459 141 G HA2 -0.263 3.852 3.960 0.258 0.000 0.217 141 G HA3 -0.263 3.852 3.960 0.258 0.000 0.217 141 G C 1.675 176.598 174.900 0.039 0.000 1.183 141 G CA 1.158 46.404 45.100 0.243 0.000 0.776 141 G HN 0.583 nan 8.290 nan 0.000 0.552 142 K N 0.652 121.043 120.400 -0.014 0.000 2.097 142 K HA 0.066 4.541 4.320 0.258 0.000 0.206 142 K C 2.930 179.435 176.600 -0.158 0.000 1.049 142 K CA 0.895 57.117 56.287 -0.108 0.000 0.933 142 K CB -0.206 32.201 32.500 -0.154 0.000 0.717 142 K HN 0.279 nan 8.250 nan 0.000 0.442 143 A N 1.538 124.231 122.820 -0.212 0.000 1.902 143 A HA -0.131 4.343 4.320 0.258 0.000 0.217 143 A C 2.138 179.676 177.584 -0.077 0.000 1.181 143 A CA 1.264 53.193 52.037 -0.180 0.000 0.623 143 A CB -0.604 18.309 19.000 -0.143 0.000 0.818 143 A HN 0.144 nan 8.150 nan 0.000 0.443 144 L N -0.856 120.342 121.223 -0.041 0.000 2.056 144 L HA -0.169 4.326 4.340 0.258 0.000 0.207 144 L C 2.537 179.390 176.870 -0.028 0.000 1.078 144 L CA 1.605 56.438 54.840 -0.013 0.000 0.749 144 L CB -0.412 41.647 42.059 0.001 0.000 0.901 144 L HN 0.318 nan 8.230 nan 0.000 0.433 145 K N 0.176 120.546 120.400 -0.050 0.000 2.097 145 K HA -0.140 4.335 4.320 0.258 0.000 0.206 145 K C 2.213 178.779 176.600 -0.057 0.000 1.049 145 K CA 1.346 57.596 56.287 -0.061 0.000 0.933 145 K CB -0.266 32.189 32.500 -0.075 0.000 0.717 145 K HN 0.292 nan 8.250 nan 0.000 0.442 146 A N 1.018 123.799 122.820 -0.064 0.000 1.969 146 A HA -0.048 4.427 4.320 0.258 0.000 0.218 146 A C 2.368 179.923 177.584 -0.048 0.000 1.169 146 A CA 1.683 53.684 52.037 -0.060 0.000 0.635 146 A CB -0.915 18.041 19.000 -0.073 0.000 0.810 146 A HN 0.417 nan 8.150 nan 0.000 0.445 147 G N -1.399 107.375 108.800 -0.042 0.000 2.422 147 G HA2 0.162 4.277 3.960 0.258 0.000 0.218 147 G HA3 0.162 4.277 3.960 0.258 0.000 0.218 147 G C 0.627 175.505 174.900 -0.036 0.000 1.140 147 G CA 1.267 46.345 45.100 -0.037 0.000 0.775 147 G HN 0.773 nan 8.290 nan 0.000 0.545 148 S N -1.187 114.494 115.700 -0.032 0.000 2.689 148 S HA 0.372 4.996 4.470 0.258 0.000 0.274 148 S C 1.024 175.602 174.600 -0.038 0.000 1.176 148 S CA 0.332 58.513 58.200 -0.032 0.000 1.014 148 S CB 1.245 64.433 63.200 -0.021 0.000 1.071 148 S HN 0.397 nan 8.310 nan 0.000 0.478 149 S N 3.923 119.599 115.700 -0.040 0.000 2.474 149 S HA -0.082 4.543 4.470 0.258 0.000 0.235 149 S C 1.213 175.784 174.600 -0.048 0.000 0.997 149 S CA 0.668 58.841 58.200 -0.045 0.000 0.949 149 S CB -0.320 62.856 63.200 -0.040 0.000 0.766 149 S HN 0.803 nan 8.310 nan 0.000 0.517 150 Q N 0.687 120.465 119.800 -0.036 0.000 2.424 150 Q HA 0.383 4.878 4.340 0.258 0.000 0.204 150 Q C 0.759 176.745 176.000 -0.023 0.000 0.933 150 Q CA 0.317 56.102 55.803 -0.029 0.000 0.929 150 Q CB 0.082 28.812 28.738 -0.013 0.000 1.037 150 Q HN 0.723 nan 8.270 nan 0.000 0.511 151 A N 1.582 124.386 122.820 -0.027 0.000 2.425 151 A HA 0.285 4.760 4.320 0.258 0.000 0.249 151 A C -0.258 177.259 177.584 -0.113 0.000 1.084 151 A CA -0.076 51.954 52.037 -0.012 0.000 0.781 151 A CB 0.329 19.333 19.000 0.007 0.000 1.019 151 A HN 0.169 nan 8.150 nan 0.000 0.490 152 R N 1.286 121.694 120.500 -0.152 0.000 2.295 152 R HA 0.463 4.957 4.340 0.258 0.000 0.324 152 R C -1.454 174.592 176.300 -0.423 0.000 0.968 152 R CA -0.564 55.263 56.100 -0.456 0.000 0.837 152 R CB 1.240 31.075 30.300 -0.775 0.000 1.133 152 R HN 0.561 nan 8.270 nan 0.000 0.450 153 I N 3.759 124.044 120.570 -0.475 0.000 2.336 153 I HA 0.236 4.560 4.170 0.258 0.000 0.292 153 I C -0.789 175.018 176.117 -0.517 0.000 0.991 153 I CA -0.731 60.387 61.300 -0.303 0.000 1.227 153 I CB 0.880 38.771 38.000 -0.182 0.000 1.366 153 I HN 0.433 nan 8.210 nan 0.000 0.466 154 Y N 6.129 126.424 120.300 -0.008 0.000 2.338 154 Y HA 0.475 5.182 4.550 0.263 0.000 0.328 154 Y C -0.378 175.627 175.900 0.175 0.000 0.965 154 Y CA -0.844 57.264 58.100 0.014 0.000 1.208 154 Y CB 0.883 39.357 38.460 0.025 0.000 1.132 154 Y HN 0.249 nan 8.280 nan 0.000 0.469 155 F N 2.836 122.844 119.950 0.097 0.000 2.504 155 F HA 0.026 4.708 4.527 0.257 0.000 0.369 155 F C 0.917 176.762 175.800 0.076 0.000 1.082 155 F CA -1.021 57.015 58.000 0.059 0.000 1.216 155 F CB 0.353 39.367 39.000 0.024 0.000 1.108 155 F HN 0.504 nan 8.300 nan 0.000 0.554 156 D N 2.579 123.109 120.400 0.216 0.000 2.383 156 D HA 0.261 5.056 4.640 0.258 0.000 0.252 156 D C -0.066 176.303 176.300 0.116 0.000 1.166 156 D CA 0.131 54.217 54.000 0.144 0.000 0.879 156 D CB 1.153 42.003 40.800 0.083 0.000 1.164 156 D HN 0.634 nan 8.370 nan 0.000 0.462 157 A N 3.357 126.269 122.820 0.154 0.000 2.637 157 A HA 0.526 5.001 4.320 0.258 0.000 0.293 157 A C 1.010 178.715 177.584 0.202 0.000 1.216 157 A CA 0.524 52.659 52.037 0.164 0.000 0.956 157 A CB -0.010 19.095 19.000 0.176 0.000 1.174 157 A HN 0.873 nan 8.150 nan 0.000 0.525 158 G N 0.563 109.429 108.800 0.109 0.000 2.550 158 G HA2 -0.071 4.043 3.960 0.258 0.000 0.277 158 G HA3 -0.071 4.043 3.960 0.258 0.000 0.277 158 G C -0.039 175.014 174.900 0.256 0.000 1.190 158 G CA 1.000 46.133 45.100 0.055 0.000 0.971 158 G HN 2.229 nan 8.290 nan 0.000 0.559 159 H N -1.737 117.432 119.070 0.165 0.000 2.918 159 H HA 0.749 5.459 4.556 0.256 0.000 0.303 159 H C 0.253 175.222 175.328 -0.598 0.000 1.380 159 H CA 0.253 56.268 56.048 -0.056 0.000 1.134 159 H CB 0.391 30.224 29.762 0.118 0.000 1.842 159 H HN 1.401 nan 8.280 nan 0.000 0.533 160 S N -0.204 115.360 115.700 -0.227 0.000 2.589 160 S HA 0.399 5.024 4.470 0.258 0.000 0.265 160 S C 1.025 175.680 174.600 0.091 0.000 1.342 160 S CA -0.164 57.891 58.200 -0.242 0.000 1.005 160 S CB 0.286 63.508 63.200 0.036 0.000 0.909 160 S HN 2.008 nan 8.310 nan 0.000 0.555 161 A N -0.072 122.780 122.820 0.053 0.000 2.822 161 A HA -0.128 4.347 4.320 0.258 0.000 0.287 161 A C -0.158 177.517 177.584 0.151 0.000 1.479 161 A CA 1.182 53.282 52.037 0.105 0.000 0.779 161 A CB -2.323 16.740 19.000 0.105 0.000 1.022 161 A HN 1.606 nan 8.150 nan 0.000 0.532 162 W N 1.282 122.475 121.300 -0.177 0.000 2.288 162 W HA 0.512 5.323 4.660 0.252 0.000 0.287 162 W C -0.466 175.918 176.519 -0.226 0.000 1.046 162 W CA 0.290 57.448 57.345 -0.312 0.000 1.074 162 W CB -0.264 28.914 29.460 -0.469 0.000 0.955 162 W HN 0.841 nan 8.180 nan 0.000 0.277 163 H N 0.234 119.411 119.070 0.179 0.000 4.744 163 H HA -0.129 4.581 4.556 0.256 0.000 0.269 163 H C 0.385 175.773 175.328 0.101 0.000 0.559 163 H CA 0.958 57.065 56.048 0.098 0.000 0.714 163 H CB -1.068 28.735 29.762 0.068 0.000 0.942 163 H HN 0.409 nan 8.280 nan 0.000 0.311 164 S N 1.660 117.468 115.700 0.180 0.000 2.585 164 S HA 0.243 4.868 4.470 0.258 0.000 0.273 164 S C -1.568 173.101 174.600 0.114 0.000 1.339 164 S CA -0.596 57.676 58.200 0.121 0.000 1.028 164 S CB 1.972 65.193 63.200 0.034 0.000 0.906 164 S HN 0.355 nan 8.310 nan 0.000 0.528 165 P HA -0.103 nan 4.420 nan 0.000 0.216 165 P C 1.545 178.801 177.300 -0.073 0.000 1.150 165 P CA 1.970 65.089 63.100 0.031 0.000 0.843 165 P CB -0.216 31.489 31.700 0.008 0.000 0.787 166 A N -0.574 122.195 122.820 -0.085 0.000 1.898 166 A HA -0.245 4.230 4.320 0.258 0.000 0.216 166 A C 2.421 179.850 177.584 -0.258 0.000 1.181 166 A CA 1.856 53.810 52.037 -0.138 0.000 0.620 166 A CB -1.360 17.576 19.000 -0.107 0.000 0.819 166 A HN 0.122 nan 8.150 nan 0.000 0.442 167 Q N -0.983 118.607 119.800 -0.350 0.000 2.079 167 Q HA -0.158 4.337 4.340 0.258 0.000 0.200 167 Q C 1.958 177.351 176.000 -1.011 0.000 0.974 167 Q CA 2.181 57.533 55.803 -0.751 0.000 0.840 167 Q CB -0.432 27.815 28.738 -0.819 0.000 0.898 167 Q HN 0.534 nan 8.270 nan 0.000 0.430 168 M N -0.124 119.167 119.600 -0.514 0.000 2.117 168 M HA -0.035 4.600 4.480 0.258 0.000 0.262 168 M C 1.867 178.110 176.300 -0.094 0.000 1.065 168 M CA 2.051 57.269 55.300 -0.137 0.000 1.114 168 M CB -0.876 31.772 32.600 0.080 0.000 1.361 168 M HN 0.234 nan 8.290 nan 0.000 0.408 169 A N -1.292 121.443 122.820 -0.142 0.000 1.908 169 A HA -0.183 4.291 4.320 0.258 0.000 0.218 169 A C 2.366 179.892 177.584 -0.097 0.000 1.181 169 A CA 2.313 54.292 52.037 -0.096 0.000 0.627 169 A CB -1.430 17.507 19.000 -0.105 0.000 0.818 169 A HN 0.616 nan 8.150 nan 0.000 0.445 170 S N -1.502 114.075 115.700 -0.205 0.000 2.356 170 S HA -0.169 4.455 4.470 0.258 0.000 0.223 170 S C 1.826 176.387 174.600 -0.065 0.000 1.032 170 S CA 1.446 59.535 58.200 -0.185 0.000 1.005 170 S CB -0.477 62.539 63.200 -0.307 0.000 0.867 170 S HN 0.690 nan 8.310 nan 0.000 0.449 171 W N 1.465 122.724 121.300 -0.069 0.000 2.338 171 W HA 0.012 4.825 4.660 0.255 0.000 0.304 171 W C 2.162 178.652 176.519 -0.048 0.000 1.212 171 W CA 0.349 57.644 57.345 -0.083 0.000 1.264 171 W CB -1.376 28.004 29.460 -0.132 0.000 1.142 171 W HN 0.362 nan 8.180 nan 0.000 0.512 172 L N -0.008 121.338 121.223 0.204 0.000 2.141 172 L HA -0.202 4.292 4.340 0.258 0.000 0.209 172 L C 2.718 179.672 176.870 0.139 0.000 1.094 172 L CA 1.027 55.977 54.840 0.184 0.000 0.763 172 L CB -0.851 41.305 42.059 0.162 0.000 0.908 172 L HN -0.042 nan 8.230 nan 0.000 0.437 173 Q N -0.069 119.776 119.800 0.075 0.000 2.119 173 Q HA -0.232 4.263 4.340 0.258 0.000 0.201 173 Q C 2.172 178.207 176.000 0.058 0.000 0.972 173 Q CA 1.464 57.294 55.803 0.045 0.000 0.847 173 Q CB -0.171 28.571 28.738 0.007 0.000 0.903 173 Q HN 0.626 nan 8.270 nan 0.000 0.433 174 Q N -0.041 119.801 119.800 0.070 0.000 2.170 174 Q HA -0.043 4.451 4.340 0.258 0.000 0.203 174 Q C 1.549 177.585 176.000 0.060 0.000 0.976 174 Q CA 1.152 56.992 55.803 0.063 0.000 0.858 174 Q CB -0.049 28.737 28.738 0.080 0.000 0.907 174 Q HN 0.284 nan 8.270 nan 0.000 0.433 175 A N 1.009 123.879 122.820 0.085 0.000 2.276 175 A HA -0.035 4.440 4.320 0.258 0.000 0.212 175 A C 0.117 177.821 177.584 0.200 0.000 1.230 175 A CA 0.516 52.610 52.037 0.095 0.000 0.844 175 A CB -0.107 18.917 19.000 0.041 0.000 0.860 175 A HN 0.395 nan 8.150 nan 0.000 0.486 176 D N -1.526 118.953 120.400 0.132 0.000 2.723 176 D HA -0.212 4.582 4.640 0.258 0.000 0.236 176 D C 0.461 176.818 176.300 0.095 0.000 1.138 176 D CA 0.875 54.932 54.000 0.095 0.000 0.676 176 D CB -1.853 38.994 40.800 0.078 0.000 1.069 176 D HN 0.571 nan 8.370 nan 0.000 0.430 177 I N -0.470 120.163 120.570 0.105 0.000 2.248 177 I HA -0.302 4.022 4.170 0.258 0.000 0.248 177 I C 1.879 177.900 176.117 -0.160 0.000 1.107 177 I CA 1.676 62.939 61.300 -0.062 0.000 1.373 177 I CB -0.075 37.900 38.000 -0.041 0.000 1.055 177 I HN 0.152 nan 8.210 nan 0.000 0.418 178 S N 0.950 116.597 115.700 -0.089 0.000 2.447 178 S HA -0.066 4.559 4.470 0.258 0.000 0.233 178 S C 1.356 175.899 174.600 -0.095 0.000 1.006 178 S CA 1.006 59.145 58.200 -0.101 0.000 0.957 178 S CB -0.257 62.902 63.200 -0.068 0.000 0.773 178 S HN 0.564 nan 8.310 nan 0.000 0.507 179 N N 0.063 118.720 118.700 -0.072 0.000 2.205 179 N HA 0.215 5.110 4.740 0.258 0.000 0.201 179 N C 0.271 175.739 175.510 -0.070 0.000 1.128 179 N CA 0.205 53.218 53.050 -0.061 0.000 0.867 179 N CB 0.913 39.380 38.487 -0.033 0.000 0.996 179 N HN 0.186 nan 8.380 nan 0.000 0.503 180 S N -0.681 114.957 115.700 -0.105 0.000 2.687 180 S HA 0.491 5.116 4.470 0.258 0.000 0.247 180 S C 0.378 174.812 174.600 -0.276 0.000 1.050 180 S CA -0.393 57.753 58.200 -0.090 0.000 1.063 180 S CB 1.479 64.749 63.200 0.117 0.000 1.039 180 S HN 0.373 nan 8.310 nan 0.000 0.580 181 A N 0.327 122.895 122.820 -0.420 0.000 2.599 181 A HA 0.689 5.164 4.320 0.258 0.000 0.290 181 A C -0.301 177.051 177.584 -0.386 0.000 1.101 181 A CA -0.442 51.254 52.037 -0.567 0.000 0.674 181 A CB 0.400 18.665 19.000 -1.225 0.000 1.277 181 A HN 0.219 nan 8.150 nan 0.000 0.419 182 H N -0.749 117.999 119.070 -0.535 0.000 2.592 182 H HA 0.479 5.189 4.556 0.256 0.000 0.265 182 H C 0.801 175.884 175.328 -0.409 0.000 0.955 182 H CA 1.744 57.505 56.048 -0.478 0.000 1.175 182 H CB 0.438 29.822 29.762 -0.629 0.000 1.433 182 H HN 1.375 nan 8.280 nan 0.000 0.537 183 G N -0.158 108.383 108.800 -0.431 0.000 2.404 183 G HA2 0.161 4.275 3.960 0.258 0.000 0.253 183 G HA3 0.161 4.275 3.960 0.258 0.000 0.253 183 G C -1.337 173.557 174.900 -0.010 0.000 1.253 183 G CA -0.323 44.655 45.100 -0.203 0.000 0.917 183 G HN 0.401 nan 8.290 nan 0.000 0.480 184 I N -2.221 118.466 120.570 0.195 0.000 2.892 184 I HA 0.931 5.256 4.170 0.258 0.000 0.306 184 I C -0.139 176.125 176.117 0.245 0.000 1.078 184 I CA -1.357 60.070 61.300 0.212 0.000 1.032 184 I CB 2.230 40.297 38.000 0.112 0.000 1.229 184 I HN 1.194 nan 8.210 nan 0.000 0.435 185 A N 2.391 125.335 122.820 0.206 0.000 2.350 185 A HA 0.823 5.298 4.320 0.258 0.000 0.324 185 A C -0.500 177.190 177.584 0.176 0.000 1.118 185 A CA -0.582 51.535 52.037 0.134 0.000 0.783 185 A CB 1.770 20.837 19.000 0.112 0.000 1.236 185 A HN 0.823 nan 8.150 nan 0.000 0.457 186 T N 0.365 115.032 114.554 0.189 0.000 2.903 186 T HA 0.510 5.015 4.350 0.258 0.000 0.299 186 T C 0.255 175.093 174.700 0.230 0.000 1.093 186 T CA 0.157 62.421 62.100 0.274 0.000 1.002 186 T CB 0.897 69.990 68.868 0.375 0.000 1.127 186 T HN 1.178 nan 8.240 nan 0.000 0.488 187 N N 0.931 119.791 118.700 0.266 0.000 2.925 187 N HA -0.139 4.755 4.740 0.258 0.000 0.244 187 N C -0.228 175.346 175.510 0.107 0.000 1.000 187 N CA 1.420 54.572 53.050 0.170 0.000 0.895 187 N CB -1.570 36.971 38.487 0.089 0.000 1.119 187 N HN 0.684 nan 8.380 nan 0.000 0.569 188 T N 0.595 115.245 114.554 0.161 0.000 2.831 188 T HA 0.199 4.704 4.350 0.258 0.000 0.291 188 T C 0.947 175.723 174.700 0.126 0.000 0.981 188 T CA 0.993 63.186 62.100 0.155 0.000 1.174 188 T CB 0.296 69.275 68.868 0.184 0.000 0.929 188 T HN 0.365 nan 8.240 nan 0.000 0.532 189 S N 1.443 117.179 115.700 0.059 0.000 3.270 189 S HA -0.174 4.451 4.470 0.258 0.000 0.293 189 S C 0.569 174.993 174.600 -0.293 0.000 1.278 189 S CA 1.007 59.163 58.200 -0.073 0.000 1.038 189 S CB -1.301 61.916 63.200 0.028 0.000 1.218 189 S HN 0.859 nan 8.310 nan 0.000 0.659 190 N N -0.952 117.551 118.700 -0.329 0.000 2.879 190 N HA 0.604 5.499 4.740 0.258 0.000 0.329 190 N C -0.158 174.924 175.510 -0.714 0.000 1.337 190 N CA -0.382 52.394 53.050 -0.457 0.000 0.844 190 N CB 0.726 39.076 38.487 -0.229 0.000 1.236 190 N HN 0.181 nan 8.380 nan 0.000 0.601 191 Y N -0.727 119.448 120.300 -0.209 0.000 2.728 191 Y HA 0.332 5.036 4.550 0.257 0.000 0.256 191 Y C 0.098 175.810 175.900 -0.314 0.000 1.112 191 Y CA -0.526 57.422 58.100 -0.254 0.000 1.240 191 Y CB 0.552 38.859 38.460 -0.253 0.000 1.337 191 Y HN 0.038 nan 8.280 nan 0.000 0.559 192 R N 0.400 120.810 120.500 -0.151 0.000 2.643 192 R HA -0.035 4.459 4.340 0.258 0.000 0.270 192 R C -0.564 175.698 176.300 -0.063 0.000 1.061 192 R CA -0.396 55.636 56.100 -0.113 0.000 1.107 192 R CB 0.143 30.412 30.300 -0.051 0.000 0.999 192 R HN 0.282 nan 8.270 nan 0.000 0.460 193 W N 1.144 122.442 121.300 -0.004 0.000 2.231 193 W HA -0.072 4.733 4.660 0.241 0.000 0.341 193 W C 1.726 178.237 176.519 -0.014 0.000 1.298 193 W CA 0.263 57.602 57.345 -0.011 0.000 1.266 193 W CB 0.133 29.593 29.460 -0.000 0.000 1.172 193 W HN 0.577 nan 8.180 nan 0.000 0.568 194 T N 2.353 117.050 114.554 0.237 0.000 2.699 194 T HA -0.310 4.195 4.350 0.258 0.000 0.268 194 T C 1.976 176.756 174.700 0.134 0.000 1.036 194 T CA 2.000 64.141 62.100 0.068 0.000 1.147 194 T CB -0.390 68.399 68.868 -0.133 0.000 0.862 194 T HN 0.624 nan 8.240 nan 0.000 0.446 195 A N 1.867 124.779 122.820 0.153 0.000 1.940 195 A HA -0.174 4.300 4.320 0.258 0.000 0.219 195 A C 2.125 179.799 177.584 0.151 0.000 1.176 195 A CA 1.799 53.910 52.037 0.124 0.000 0.631 195 A CB -0.599 18.432 19.000 0.052 0.000 0.814 195 A HN 0.386 nan 8.150 nan 0.000 0.446 196 D N -0.344 120.168 120.400 0.187 0.000 2.144 196 D HA -0.104 4.690 4.640 0.258 0.000 0.200 196 D C 1.845 178.283 176.300 0.230 0.000 0.978 196 D CA 1.083 55.200 54.000 0.195 0.000 0.833 196 D CB -0.207 40.720 40.800 0.212 0.000 0.961 196 D HN 0.432 nan 8.370 nan 0.000 0.470 197 E N 0.506 120.844 120.200 0.229 0.000 2.107 197 E HA -0.061 4.444 4.350 0.258 0.000 0.191 197 E C 2.468 179.236 176.600 0.279 0.000 0.982 197 E CA 0.182 56.749 56.400 0.278 0.000 0.809 197 E CB -0.189 29.644 29.700 0.223 0.000 0.756 197 E HN 0.145 nan 8.360 nan 0.000 0.459 198 V N 1.755 121.809 119.914 0.232 0.000 2.343 198 V HA -0.254 4.021 4.120 0.258 0.000 0.247 198 V C 2.457 178.653 176.094 0.170 0.000 1.051 198 V CA 1.843 64.270 62.300 0.212 0.000 1.036 198 V CB -0.854 31.100 31.823 0.218 0.000 0.654 198 V HN 0.237 nan 8.190 nan 0.000 0.451 199 A N -0.776 122.148 122.820 0.174 0.000 1.877 199 A HA -0.276 4.199 4.320 0.258 0.000 0.216 199 A C 2.185 179.873 177.584 0.174 0.000 1.186 199 A CA 2.182 54.309 52.037 0.150 0.000 0.620 199 A CB -0.800 18.287 19.000 0.145 0.000 0.822 199 A HN 0.646 nan 8.150 nan 0.000 0.443 200 Y N 0.700 121.066 120.300 0.109 0.000 2.145 200 Y HA -0.068 4.631 4.550 0.247 0.000 0.286 200 Y C 2.639 178.597 175.900 0.098 0.000 1.145 200 Y CA 1.245 59.411 58.100 0.110 0.000 1.148 200 Y CB -0.744 37.802 38.460 0.144 0.000 0.981 200 Y HN 0.296 nan 8.280 nan 0.000 0.507 201 A N 0.709 123.514 122.820 -0.025 0.000 1.883 201 A HA -0.208 4.266 4.320 0.258 0.000 0.217 201 A C 2.252 179.771 177.584 -0.108 0.000 1.186 201 A CA 2.086 54.053 52.037 -0.117 0.000 0.624 201 A CB -0.608 18.430 19.000 0.064 0.000 0.822 201 A HN 0.534 nan 8.150 nan 0.000 0.444 202 K N -0.458 119.927 120.400 -0.025 0.000 2.148 202 K HA -0.018 4.456 4.320 0.258 0.000 0.204 202 K C 2.269 178.840 176.600 -0.049 0.000 1.050 202 K CA 0.965 57.240 56.287 -0.020 0.000 0.942 202 K CB -0.279 32.233 32.500 0.020 0.000 0.724 202 K HN 0.457 nan 8.250 nan 0.000 0.446 203 A N 1.109 123.892 122.820 -0.061 0.000 1.898 203 A HA -0.098 4.377 4.320 0.258 0.000 0.216 203 A C 2.369 179.882 177.584 -0.118 0.000 1.181 203 A CA 1.180 53.181 52.037 -0.061 0.000 0.620 203 A CB -0.529 18.464 19.000 -0.012 0.000 0.819 203 A HN 0.046 nan 8.150 nan 0.000 0.442 204 V N 0.209 119.985 119.914 -0.230 0.000 2.295 204 V HA -0.253 4.022 4.120 0.258 0.000 0.246 204 V C 2.567 178.581 176.094 -0.133 0.000 1.049 204 V CA 1.957 64.122 62.300 -0.224 0.000 1.024 204 V CB -0.793 30.817 31.823 -0.355 0.000 0.648 204 V HN 0.567 nan 8.190 nan 0.000 0.447 205 L N -0.242 120.911 121.223 -0.116 0.000 2.083 205 L HA -0.157 4.338 4.340 0.258 0.000 0.209 205 L C 2.605 179.434 176.870 -0.068 0.000 1.083 205 L CA 1.628 56.419 54.840 -0.082 0.000 0.752 205 L CB -0.624 41.394 42.059 -0.068 0.000 0.899 205 L HN 0.297 nan 8.230 nan 0.000 0.433 206 S N -0.186 115.477 115.700 -0.060 0.000 2.383 206 S HA -0.110 4.515 4.470 0.258 0.000 0.227 206 S C 2.113 176.683 174.600 -0.049 0.000 1.026 206 S CA 1.141 59.314 58.200 -0.046 0.000 0.981 206 S CB -0.171 63.009 63.200 -0.033 0.000 0.818 206 S HN 0.498 nan 8.310 nan 0.000 0.472 207 A N 0.899 123.684 122.820 -0.059 0.000 2.016 207 A HA 0.141 4.616 4.320 0.258 0.000 0.217 207 A C 1.954 179.501 177.584 -0.062 0.000 1.162 207 A CA 0.625 52.626 52.037 -0.061 0.000 0.662 207 A CB -0.478 18.478 19.000 -0.073 0.000 0.812 207 A HN 0.478 nan 8.150 nan 0.000 0.450 208 I N -1.099 119.433 120.570 -0.064 0.000 2.286 208 I HA -0.015 4.310 4.170 0.258 0.000 0.245 208 I C 1.940 178.026 176.117 -0.051 0.000 1.104 208 I CA 1.249 62.516 61.300 -0.056 0.000 1.397 208 I CB -0.243 37.722 38.000 -0.058 0.000 1.072 208 I HN 0.472 nan 8.210 nan 0.000 0.417 209 G N 1.242 110.011 108.800 -0.052 0.000 2.141 209 G HA2 -0.265 3.850 3.960 0.258 0.000 0.242 209 G HA3 -0.265 3.850 3.960 0.258 0.000 0.242 209 G C 0.111 174.982 174.900 -0.048 0.000 0.982 209 G CA 0.076 45.149 45.100 -0.045 0.000 0.662 209 G HN 0.363 nan 8.290 nan 0.000 0.527 210 N N 0.941 119.606 118.700 -0.059 0.000 2.485 210 N HA 0.431 5.325 4.740 0.258 0.000 0.243 210 N C -0.555 174.912 175.510 -0.072 0.000 0.987 210 N CA -1.943 51.067 53.050 -0.066 0.000 0.940 210 N CB 1.702 40.141 38.487 -0.080 0.000 1.122 210 N HN 0.094 nan 8.380 nan 0.000 0.509 211 P HA -0.064 nan 4.420 nan 0.000 0.230 211 P C 0.863 178.121 177.300 -0.069 0.000 1.158 211 P CA 0.688 63.755 63.100 -0.055 0.000 0.769 211 P CB 0.257 31.934 31.700 -0.039 0.000 0.807 212 S N -1.065 114.584 115.700 -0.086 0.000 2.496 212 S HA 0.040 4.665 4.470 0.258 0.000 0.224 212 S C 1.007 175.483 174.600 -0.208 0.000 0.996 212 S CA -0.193 57.941 58.200 -0.110 0.000 0.927 212 S CB -1.011 62.136 63.200 -0.089 0.000 0.774 212 S HN 0.034 nan 8.310 nan 0.000 0.524 213 L N 2.192 123.286 121.223 -0.215 0.000 2.439 213 L HA 0.428 4.923 4.340 0.258 0.000 0.269 213 L C 0.812 177.532 176.870 -0.251 0.000 1.179 213 L CA -0.368 54.290 54.840 -0.304 0.000 0.828 213 L CB 0.344 42.274 42.059 -0.214 0.000 1.106 213 L HN 0.208 nan 8.230 nan 0.000 0.467 214 R N 1.302 121.627 120.500 -0.291 0.000 2.888 214 R HA 0.832 5.327 4.340 0.258 0.000 0.264 214 R C -1.108 175.235 176.300 0.072 0.000 1.045 214 R CA -0.957 55.093 56.100 -0.083 0.000 0.962 214 R CB 1.966 32.256 30.300 -0.018 0.000 1.210 214 R HN 0.673 nan 8.270 nan 0.000 0.479 215 A N 0.614 123.494 122.820 0.100 0.000 2.380 215 A HA 0.699 5.174 4.320 0.258 0.000 0.315 215 A C -0.478 177.124 177.584 0.031 0.000 1.101 215 A CA -0.695 51.405 52.037 0.104 0.000 0.771 215 A CB 1.496 20.542 19.000 0.078 0.000 1.287 215 A HN 0.456 nan 8.150 nan 0.000 0.436 216 V N -0.552 119.308 119.914 -0.091 0.000 2.715 216 V HA 0.844 5.119 4.120 0.258 0.000 0.310 216 V C -0.590 175.534 176.094 0.050 0.000 1.054 216 V CA -0.717 61.518 62.300 -0.108 0.000 0.928 216 V CB 1.308 32.898 31.823 -0.388 0.000 1.007 216 V HN 0.690 nan 8.190 nan 0.000 0.437 217 I N 2.333 123.005 120.570 0.170 0.000 2.465 217 I HA 0.404 4.729 4.170 0.258 0.000 0.291 217 I C -0.847 175.380 176.117 0.185 0.000 1.014 217 I CA -0.408 61.021 61.300 0.215 0.000 1.093 217 I CB 1.981 40.166 38.000 0.308 0.000 1.267 217 I HN 0.684 nan 8.210 nan 0.000 0.431 218 D N 4.451 124.927 120.400 0.125 0.000 2.344 218 D HA 0.079 4.874 4.640 0.258 0.000 0.253 218 D C 0.825 177.148 176.300 0.039 0.000 1.255 218 D CA 0.053 54.111 54.000 0.096 0.000 0.894 218 D CB 0.934 41.774 40.800 0.067 0.000 1.067 218 D HN 0.638 nan 8.370 nan 0.000 0.492 219 T N -0.450 114.161 114.554 0.094 0.000 3.214 219 T HA 0.040 4.545 4.350 0.258 0.000 0.264 219 T C 1.629 176.279 174.700 -0.082 0.000 1.012 219 T CA 0.114 62.232 62.100 0.030 0.000 0.901 219 T CB -0.160 68.746 68.868 0.064 0.000 1.070 219 T HN 0.207 nan 8.240 nan 0.000 0.561 220 S N 2.620 118.121 115.700 -0.333 0.000 2.370 220 S HA -0.091 4.534 4.470 0.258 0.000 0.226 220 S C 1.604 175.751 174.600 -0.756 0.000 1.033 220 S CA 0.409 58.006 58.200 -1.005 0.000 1.011 220 S CB -0.341 62.476 63.200 -0.639 0.000 0.852 220 S HN 0.621 nan 8.310 nan 0.000 0.457 221 R N 1.118 121.358 120.500 -0.433 0.000 2.615 221 R HA 0.234 4.729 4.340 0.258 0.000 0.448 221 R C -0.223 175.985 176.300 -0.155 0.000 1.009 221 R CA 0.198 56.124 56.100 -0.290 0.000 1.111 221 R CB 0.206 30.352 30.300 -0.255 0.000 1.461 221 R HN 0.559 nan 8.270 nan 0.000 0.587 222 N N -0.581 118.005 118.700 -0.190 0.000 2.234 222 N HA 0.013 4.908 4.740 0.258 0.000 0.227 222 N C 1.066 176.423 175.510 -0.255 0.000 1.151 222 N CA 0.032 52.951 53.050 -0.218 0.000 0.865 222 N CB 0.578 38.948 38.487 -0.196 0.000 1.066 222 N HN 0.157 nan 8.380 nan 0.000 0.515 223 G N 0.704 109.410 108.800 -0.157 0.000 2.471 223 G HA2 -0.207 3.908 3.960 0.258 0.000 0.219 223 G HA3 -0.207 3.908 3.960 0.258 0.000 0.219 223 G C 1.004 175.835 174.900 -0.115 0.000 1.125 223 G CA 0.319 45.383 45.100 -0.061 0.000 0.775 223 G HN 0.326 nan 8.290 nan 0.000 0.548 224 N N 0.252 118.754 118.700 -0.330 0.000 2.204 224 N HA 0.275 5.170 4.740 0.258 0.000 0.219 224 N C 1.217 176.123 175.510 -1.006 0.000 1.151 224 N CA 0.593 53.403 53.050 -0.400 0.000 0.867 224 N CB 0.882 39.258 38.487 -0.186 0.000 1.043 224 N HN 0.413 nan 8.380 nan 0.000 0.516 225 G N 1.670 109.494 108.800 -1.627 0.000 2.692 225 G HA2 -0.244 3.871 3.960 0.258 0.000 0.248 225 G HA3 -0.244 3.871 3.960 0.258 0.000 0.248 225 G C -2.823 171.644 174.900 -0.722 0.000 1.340 225 G CA -0.653 43.388 45.100 -1.765 0.000 0.896 225 G HN 0.168 nan 8.290 nan 0.000 0.570 226 P HA 0.581 nan 4.420 nan 0.000 0.283 226 P C -0.750 176.402 177.300 -0.247 0.000 1.278 226 P CA 0.294 63.227 63.100 -0.279 0.000 0.834 226 P CB 1.709 33.305 31.700 -0.173 0.000 1.150 227 A N 1.081 123.740 122.820 -0.268 0.000 2.511 227 A HA 0.619 5.094 4.320 0.258 0.000 0.340 227 A C 0.986 178.473 177.584 -0.163 0.000 1.396 227 A CA 0.163 52.073 52.037 -0.212 0.000 0.887 227 A CB -0.994 17.847 19.000 -0.266 0.000 1.145 227 A HN 0.808 nan 8.150 nan 0.000 0.497 228 G N 2.946 111.683 108.800 -0.105 0.000 2.651 228 G HA2 -0.386 3.728 3.960 0.258 0.000 0.315 228 G HA3 -0.386 3.728 3.960 0.258 0.000 0.315 228 G C 0.406 175.258 174.900 -0.080 0.000 1.258 228 G CA 1.006 46.059 45.100 -0.078 0.000 1.002 228 G HN 0.895 nan 8.290 nan 0.000 0.551 229 N N 1.511 120.166 118.700 -0.075 0.000 2.321 229 N HA 0.275 5.170 4.740 0.258 0.000 0.242 229 N C -0.625 174.860 175.510 -0.043 0.000 1.141 229 N CA -0.217 52.801 53.050 -0.053 0.000 0.864 229 N CB 0.649 39.107 38.487 -0.048 0.000 1.100 229 N HN 0.355 nan 8.380 nan 0.000 0.510 230 E N 1.172 121.299 120.200 -0.123 0.000 2.166 230 E HA -0.036 4.468 4.350 0.258 0.000 0.279 230 E C 0.424 176.928 176.600 -0.160 0.000 1.095 230 E CA -0.148 56.124 56.400 -0.213 0.000 0.888 230 E CB 0.243 29.778 29.700 -0.275 0.000 1.041 230 E HN 0.578 nan 8.360 nan 0.000 0.414 231 W N 2.001 123.252 121.300 -0.081 0.000 3.107 231 W HA 0.191 5.005 4.660 0.256 0.000 0.293 231 W C 0.112 176.682 176.519 0.086 0.000 1.239 231 W CA -0.463 56.920 57.345 0.064 0.000 1.653 231 W CB 0.065 29.546 29.460 0.035 0.000 1.068 231 W HN 0.263 nan 8.180 nan 0.000 0.615 232 c N 5.354 123.595 118.600 -0.600 0.000 2.184 232 c HA 0.238 4.963 4.570 0.258 0.000 0.328 232 c C 0.559 174.457 174.090 -0.320 0.000 1.081 232 c CA -0.413 55.553 56.329 -0.605 0.000 1.533 232 c CB -1.629 40.126 42.510 -1.258 0.000 1.905 232 c HN 0.290 nan 8.230 nan 0.000 0.439 233 D N 4.315 124.642 120.400 -0.123 0.000 2.708 233 D HA -0.125 4.670 4.640 0.258 0.000 0.236 233 D C -1.799 174.368 176.300 -0.222 0.000 1.146 233 D CA 0.702 54.623 54.000 -0.132 0.000 0.662 233 D CB -0.774 39.944 40.800 -0.137 0.000 1.059 233 D HN 0.568 nan 8.370 nan 0.000 0.428 234 P HA 0.053 nan 4.420 nan 0.000 0.268 234 P C 0.425 177.547 177.300 -0.297 0.000 1.205 234 P CA -0.016 62.868 63.100 -0.360 0.000 0.771 234 P CB 0.835 32.216 31.700 -0.533 0.000 0.858 235 S N 0.707 116.269 115.700 -0.231 0.000 2.624 235 S HA 0.484 5.109 4.470 0.258 0.000 0.263 235 S C 1.256 175.742 174.600 -0.190 0.000 1.287 235 S CA 0.165 58.255 58.200 -0.184 0.000 0.990 235 S CB 0.101 63.215 63.200 -0.144 0.000 0.950 235 S HN 0.934 nan 8.310 nan 0.000 0.561 236 G N 0.225 108.934 108.800 -0.151 0.000 2.162 236 G HA2 -0.207 3.908 3.960 0.258 0.000 0.260 236 G HA3 -0.207 3.908 3.960 0.258 0.000 0.260 236 G C 0.157 174.965 174.900 -0.152 0.000 0.976 236 G CA 0.069 45.087 45.100 -0.136 0.000 0.655 236 G HN 0.699 nan 8.290 nan 0.000 0.533 237 R N 0.180 120.578 120.500 -0.171 0.000 2.583 237 R HA 0.819 5.314 4.340 0.258 0.000 0.268 237 R C 0.393 176.621 176.300 -0.120 0.000 1.101 237 R CA 0.286 56.290 56.100 -0.159 0.000 1.180 237 R CB 0.751 30.972 30.300 -0.132 0.000 1.128 237 R HN 0.917 nan 8.270 nan 0.000 0.568 238 A N 1.289 124.040 122.820 -0.114 0.000 2.435 238 A HA 0.551 5.026 4.320 0.258 0.000 0.304 238 A C 0.139 177.660 177.584 -0.105 0.000 1.064 238 A CA -0.987 50.994 52.037 -0.094 0.000 0.727 238 A CB 0.780 19.742 19.000 -0.063 0.000 1.284 238 A HN 0.767 nan 8.150 nan 0.000 0.415 239 I N 0.506 121.016 120.570 -0.100 0.000 2.813 239 I HA 0.511 4.836 4.170 0.258 0.000 0.287 239 I C 0.643 176.756 176.117 -0.008 0.000 1.196 239 I CA 0.081 61.300 61.300 -0.135 0.000 1.421 239 I CB 0.314 38.274 38.000 -0.067 0.000 1.365 239 I HN 0.570 nan 8.210 nan 0.000 0.591 240 G N 3.662 112.461 108.800 -0.001 0.000 2.583 240 G HA2 0.409 4.524 3.960 0.258 0.000 0.280 240 G HA3 0.409 4.524 3.960 0.258 0.000 0.280 240 G C -0.459 174.654 174.900 0.354 0.000 1.376 240 G CA -0.726 44.441 45.100 0.112 0.000 1.043 240 G HN 0.739 nan 8.290 nan 0.000 0.538 241 T N 2.960 117.664 114.554 0.251 0.000 2.908 241 T HA 0.252 4.757 4.350 0.258 0.000 0.301 241 T C -2.033 172.865 174.700 0.331 0.000 1.019 241 T CA -0.165 62.089 62.100 0.256 0.000 1.152 241 T CB 0.976 69.956 68.868 0.188 0.000 0.966 241 T HN 0.287 nan 8.240 nan 0.000 0.540 242 P HA 0.140 nan 4.420 nan 0.000 0.271 242 P C -0.331 176.795 177.300 -0.291 0.000 1.218 242 P CA -0.494 62.313 63.100 -0.487 0.000 0.780 242 P CB 0.393 31.825 31.700 -0.447 0.000 0.901 243 S N 0.804 116.219 115.700 -0.474 0.000 2.702 243 S HA 0.164 4.788 4.470 0.258 0.000 0.314 243 S C 0.614 175.238 174.600 0.040 0.000 1.244 243 S CA 0.660 58.766 58.200 -0.157 0.000 1.058 243 S CB -0.811 62.258 63.200 -0.218 0.000 0.783 243 S HN 0.732 nan 8.310 nan 0.000 0.503 244 T N 0.610 115.250 114.554 0.144 0.000 2.886 244 T HA 0.395 4.900 4.350 0.258 0.000 0.330 244 T C 0.993 175.805 174.700 0.187 0.000 1.488 244 T CA -0.157 62.057 62.100 0.190 0.000 1.054 244 T CB 1.187 70.134 68.868 0.132 0.000 1.348 244 T HN 0.588 nan 8.240 nan 0.000 0.489 245 T N 0.429 115.081 114.554 0.163 0.000 3.088 245 T HA 0.136 4.640 4.350 0.258 0.000 0.259 245 T C 0.584 175.264 174.700 -0.034 0.000 1.122 245 T CA 0.395 62.542 62.100 0.078 0.000 1.095 245 T CB -0.637 68.266 68.868 0.058 0.000 0.930 245 T HN 0.606 nan 8.240 nan 0.000 0.508 246 N N 2.584 121.267 118.700 -0.029 0.000 2.895 246 N HA 0.198 5.093 4.740 0.258 0.000 0.277 246 N C 1.038 176.469 175.510 -0.131 0.000 1.185 246 N CA -0.041 52.985 53.050 -0.039 0.000 1.106 246 N CB 0.696 39.199 38.487 0.026 0.000 1.422 246 N HN 0.493 nan 8.380 nan 0.000 0.521 247 T N -2.566 111.815 114.554 -0.289 0.000 3.037 247 T HA 0.182 4.687 4.350 0.258 0.000 0.252 247 T C 1.622 176.242 174.700 -0.135 0.000 1.073 247 T CA 0.356 62.104 62.100 -0.586 0.000 1.091 247 T CB 0.223 68.634 68.868 -0.762 0.000 0.935 247 T HN 0.404 nan 8.240 nan 0.000 0.488 248 G N 1.123 109.893 108.800 -0.050 0.000 2.155 248 G HA2 -0.199 3.915 3.960 0.258 0.000 0.257 248 G HA3 -0.199 3.915 3.960 0.258 0.000 0.257 248 G C -0.303 174.610 174.900 0.023 0.000 0.983 248 G CA 0.290 45.402 45.100 0.020 0.000 0.676 248 G HN 0.752 nan 8.290 nan 0.000 0.528 249 D N -0.746 119.651 120.400 -0.006 0.000 2.890 249 D HA 0.366 5.161 4.640 0.258 0.000 0.233 249 D C -1.421 174.880 176.300 0.002 0.000 1.306 249 D CA -1.175 52.833 54.000 0.014 0.000 0.929 249 D CB 2.020 42.846 40.800 0.043 0.000 1.512 249 D HN -0.029 nan 8.370 nan 0.000 0.568 250 P HA -0.080 nan 4.420 nan 0.000 0.222 250 P C 1.303 178.611 177.300 0.013 0.000 1.147 250 P CA 0.650 63.756 63.100 0.011 0.000 0.790 250 P CB 0.324 32.031 31.700 0.011 0.000 0.780 251 M N -1.265 118.343 119.600 0.014 0.000 2.541 251 M HA 0.108 4.743 4.480 0.258 0.000 0.252 251 M C 0.754 177.069 176.300 0.025 0.000 1.125 251 M CA 0.158 55.465 55.300 0.012 0.000 1.091 251 M CB -0.327 32.279 32.600 0.010 0.000 1.420 251 M HN -0.142 nan 8.290 nan 0.000 0.486 252 I N 1.057 121.639 120.570 0.021 0.000 2.330 252 I HA 0.150 4.475 4.170 0.258 0.000 0.286 252 I C 0.759 176.874 176.117 -0.003 0.000 1.025 252 I CA -0.335 60.974 61.300 0.015 0.000 1.197 252 I CB 0.655 38.654 38.000 -0.002 0.000 1.358 252 I HN -0.019 nan 8.210 nan 0.000 0.467 253 D N 4.978 125.421 120.400 0.071 0.000 2.117 253 D HA 0.025 4.820 4.640 0.258 0.000 0.197 253 D C 0.777 177.151 176.300 0.122 0.000 0.987 253 D CA 1.256 55.347 54.000 0.152 0.000 0.829 253 D CB 0.608 41.581 40.800 0.288 0.000 0.961 253 D HN 0.686 nan 8.370 nan 0.000 0.460 254 A N -1.058 121.784 122.820 0.037 0.000 2.605 254 A HA 0.481 4.955 4.320 0.258 0.000 0.294 254 A C -1.607 175.974 177.584 -0.005 0.000 1.062 254 A CA -0.709 51.330 52.037 0.003 0.000 0.682 254 A CB 0.612 19.694 19.000 0.137 0.000 1.278 254 A HN -0.103 nan 8.150 nan 0.000 0.410 255 F N 1.148 121.138 119.950 0.067 0.000 2.411 255 F HA 0.650 5.219 4.527 0.071 0.000 0.355 255 F C 0.178 175.985 175.800 0.012 0.000 1.117 255 F CA -0.845 57.194 58.000 0.066 0.000 1.139 255 F CB 0.937 40.000 39.000 0.105 0.000 1.120 255 F HN 0.366 nan 8.300 nan 0.000 0.493 256 L N 2.041 123.385 121.223 0.202 0.000 2.354 256 L HA 0.425 4.919 4.340 0.258 0.000 0.269 256 L C -1.099 175.956 176.870 0.309 0.000 1.005 256 L CA -0.935 53.949 54.840 0.073 0.000 0.819 256 L CB 1.994 44.007 42.059 -0.076 0.000 1.311 256 L HN 0.459 nan 8.230 nan 0.000 0.423 257 W N 3.531 124.824 121.300 -0.012 0.000 2.365 257 W HA 0.361 5.168 4.660 0.246 0.000 0.371 257 W C 0.790 177.349 176.519 0.068 0.000 1.006 257 W CA -0.763 56.601 57.345 0.032 0.000 1.528 257 W CB -0.150 29.334 29.460 0.040 0.000 1.497 257 W HN 0.443 nan 8.180 nan 0.000 0.367 258 I N 1.460 122.187 120.570 0.262 0.000 2.260 258 I HA -0.122 4.203 4.170 0.258 0.000 0.237 258 I C 1.560 177.977 176.117 0.499 0.000 1.075 258 I CA 0.490 61.947 61.300 0.263 0.000 1.376 258 I CB -0.419 37.677 38.000 0.161 0.000 1.107 258 I HN -0.116 nan 8.210 nan 0.000 0.420 259 K N 1.876 122.525 120.400 0.416 0.000 2.380 259 K HA 0.144 4.619 4.320 0.258 0.000 0.267 259 K C -0.913 175.759 176.600 0.119 0.000 0.990 259 K CA 0.260 56.700 56.287 0.256 0.000 0.946 259 K CB 0.412 32.926 32.500 0.025 0.000 0.937 259 K HN 0.017 nan 8.250 nan 0.000 0.491 260 L N 6.712 127.954 121.223 0.031 0.000 2.262 260 L HA 0.379 4.874 4.340 0.258 0.000 0.288 260 L C -2.167 174.682 176.870 -0.035 0.000 1.035 260 L CA -1.885 52.987 54.840 0.054 0.000 0.820 260 L CB 1.324 43.432 42.059 0.081 0.000 1.204 260 L HN 0.636 nan 8.230 nan 0.000 0.424 261 P HA 0.138 nan 4.420 nan 0.000 0.264 261 P C 0.946 178.262 177.300 0.026 0.000 1.183 261 P CA 0.720 63.718 63.100 -0.171 0.000 0.763 261 P CB 0.905 32.379 31.700 -0.377 0.000 0.807 262 G N 1.947 110.706 108.800 -0.068 0.000 2.258 262 G HA2 -0.224 3.891 3.960 0.258 0.000 0.233 262 G HA3 -0.224 3.891 3.960 0.258 0.000 0.233 262 G C -0.011 174.787 174.900 -0.170 0.000 1.006 262 G CA -0.360 44.618 45.100 -0.203 0.000 0.620 262 G HN 0.561 nan 8.290 nan 0.000 0.511 263 E N 1.482 121.693 120.200 0.019 0.000 2.259 263 E HA 0.543 5.048 4.350 0.258 0.000 0.281 263 E C 0.794 177.345 176.600 -0.082 0.000 1.037 263 E CA 0.077 56.475 56.400 -0.003 0.000 0.854 263 E CB 1.237 30.933 29.700 -0.007 0.000 1.051 263 E HN 0.667 nan 8.360 nan 0.000 0.409 264 A N 3.272 126.041 122.820 -0.084 0.000 2.466 264 A HA -0.018 4.457 4.320 0.258 0.000 0.238 264 A C 0.477 178.027 177.584 -0.057 0.000 1.074 264 A CA -0.229 51.761 52.037 -0.079 0.000 0.774 264 A CB 0.294 19.249 19.000 -0.076 0.000 1.015 264 A HN 0.639 nan 8.150 nan 0.000 0.498 265 D N 0.291 120.679 120.400 -0.019 0.000 2.305 265 D HA 0.223 5.017 4.640 0.258 0.000 0.206 265 D C 1.275 177.623 176.300 0.080 0.000 0.974 265 D CA 1.577 55.614 54.000 0.061 0.000 0.871 265 D CB 0.482 41.377 40.800 0.158 0.000 0.947 265 D HN 1.045 nan 8.370 nan 0.000 0.516 266 G N -0.611 108.192 108.800 0.004 0.000 2.273 266 G HA2 -0.205 3.910 3.960 0.258 0.000 0.162 266 G HA3 -0.205 3.910 3.960 0.258 0.000 0.162 266 G C 1.072 175.941 174.900 -0.051 0.000 1.006 266 G CA 0.128 45.228 45.100 0.001 0.000 0.704 266 G HN 0.349 nan 8.290 nan 0.000 0.487 267 c N 0.212 118.753 118.600 -0.098 0.000 2.689 267 c HA 0.372 5.097 4.570 0.258 0.000 0.336 267 c C 2.458 176.483 174.090 -0.108 0.000 1.304 267 c CA 0.994 57.246 56.329 -0.129 0.000 1.860 267 c CB -0.630 41.756 42.510 -0.206 0.000 2.405 267 c HN 0.674 nan 8.230 nan 0.000 0.557 268 I N -0.976 119.532 120.570 -0.103 0.000 3.603 268 I HA 0.520 4.844 4.170 0.258 0.000 0.297 268 I C 0.621 176.692 176.117 -0.077 0.000 1.269 268 I CA 0.536 61.779 61.300 -0.095 0.000 1.361 268 I CB -0.113 37.820 38.000 -0.111 0.000 1.063 268 I HN 0.175 nan 8.210 nan 0.000 0.448 269 A N 0.603 123.383 122.820 -0.066 0.000 2.540 269 A HA 0.636 5.111 4.320 0.258 0.000 0.291 269 A C -0.122 177.443 177.584 -0.031 0.000 1.083 269 A CA -0.148 51.861 52.037 -0.046 0.000 0.650 269 A CB -0.124 18.845 19.000 -0.052 0.000 1.292 269 A HN 0.238 nan 8.150 nan 0.000 0.435 270 G N 0.163 108.954 108.800 -0.014 0.000 2.414 270 G HA2 0.600 4.715 3.960 0.258 0.000 0.236 270 G HA3 0.600 4.715 3.960 0.258 0.000 0.236 270 G C 0.625 175.520 174.900 -0.008 0.000 1.293 270 G CA 0.480 45.579 45.100 -0.002 0.000 0.869 270 G HN 2.055 nan 8.290 nan 0.000 0.556 271 A N 1.051 123.867 122.820 -0.006 0.000 2.566 271 A HA 0.498 4.973 4.320 0.258 0.000 0.245 271 A C 1.746 179.302 177.584 -0.047 0.000 1.056 271 A CA 1.332 53.350 52.037 -0.030 0.000 0.757 271 A CB -0.367 18.616 19.000 -0.028 0.000 0.979 271 A HN 2.647 nan 8.150 nan 0.000 0.508 272 G N 1.006 109.759 108.800 -0.078 0.000 2.217 272 G HA2 -0.203 3.912 3.960 0.258 0.000 0.246 272 G HA3 -0.203 3.912 3.960 0.258 0.000 0.246 272 G C 0.232 175.132 174.900 0.001 0.000 0.990 272 G CA 0.307 45.362 45.100 -0.074 0.000 0.627 272 G HN 0.877 nan 8.290 nan 0.000 0.522 273 Q N -0.109 119.698 119.800 0.012 0.000 2.304 273 Q HA 0.479 4.974 4.340 0.258 0.000 0.260 273 Q C -0.226 175.811 176.000 0.062 0.000 0.965 273 Q CA -0.566 55.268 55.803 0.051 0.000 0.898 273 Q CB 0.968 29.722 28.738 0.027 0.000 1.196 273 Q HN 0.335 nan 8.270 nan 0.000 0.402 274 F N 2.858 122.784 119.950 -0.041 0.000 2.467 274 F HA 0.187 4.867 4.527 0.256 0.000 0.362 274 F C -0.358 175.362 175.800 -0.133 0.000 1.090 274 F CA -0.510 57.437 58.000 -0.087 0.000 1.202 274 F CB 0.671 39.633 39.000 -0.063 0.000 1.113 274 F HN 0.159 nan 8.300 nan 0.000 0.541 275 V N 9.839 129.267 119.914 -0.810 0.000 2.304 275 V HA 0.218 4.493 4.120 0.258 0.000 0.278 275 V C -1.571 173.940 176.094 -0.972 0.000 1.018 275 V CA -1.178 60.744 62.300 -0.631 0.000 0.814 275 V CB 1.180 32.781 31.823 -0.370 0.000 1.021 275 V HN 0.670 nan 8.190 nan 0.000 0.440 276 P HA -0.183 nan 4.420 nan 0.000 0.217 276 P C 1.392 178.393 177.300 -0.499 0.000 1.150 276 P CA 1.006 63.517 63.100 -0.980 0.000 0.832 276 P CB 0.635 31.717 31.700 -1.029 0.000 0.787 277 Q N 0.657 120.266 119.800 -0.318 0.000 2.119 277 Q HA -0.072 4.422 4.340 0.258 0.000 0.201 277 Q C 2.216 178.140 176.000 -0.127 0.000 0.972 277 Q CA 2.022 57.736 55.803 -0.148 0.000 0.847 277 Q CB -1.287 27.387 28.738 -0.106 0.000 0.903 277 Q HN 0.157 nan 8.270 nan 0.000 0.433 278 A N 0.160 122.845 122.820 -0.225 0.000 1.898 278 A HA -0.003 4.472 4.320 0.258 0.000 0.216 278 A C 2.277 179.739 177.584 -0.203 0.000 1.181 278 A CA 1.750 53.665 52.037 -0.203 0.000 0.620 278 A CB -1.147 17.713 19.000 -0.233 0.000 0.819 278 A HN 0.494 nan 8.150 nan 0.000 0.442 279 A N -1.290 121.346 122.820 -0.306 0.000 1.883 279 A HA -0.151 4.324 4.320 0.258 0.000 0.217 279 A C 2.169 179.719 177.584 -0.058 0.000 1.186 279 A CA 1.766 53.680 52.037 -0.205 0.000 0.624 279 A CB -0.941 17.884 19.000 -0.292 0.000 0.822 279 A HN 0.723 nan 8.150 nan 0.000 0.444 280 Y N 0.856 121.061 120.300 -0.159 0.000 2.128 280 Y HA -0.222 4.484 4.550 0.260 0.000 0.284 280 Y C 2.288 178.153 175.900 -0.059 0.000 1.154 280 Y CA 2.306 60.360 58.100 -0.076 0.000 1.149 280 Y CB -0.372 38.043 38.460 -0.076 0.000 0.976 280 Y HN 0.499 nan 8.280 nan 0.000 0.505 281 E N -0.385 119.769 120.200 -0.076 0.000 2.077 281 E HA -0.272 4.232 4.350 0.258 0.000 0.193 281 E C 2.294 178.796 176.600 -0.162 0.000 0.989 281 E CA 1.599 57.916 56.400 -0.139 0.000 0.800 281 E CB -0.277 29.381 29.700 -0.070 0.000 0.746 281 E HN 0.531 nan 8.360 nan 0.000 0.452 282 M N 0.162 119.681 119.600 -0.135 0.000 2.117 282 M HA -0.176 4.459 4.480 0.258 0.000 0.262 282 M C 2.296 178.530 176.300 -0.110 0.000 1.065 282 M CA 1.487 56.714 55.300 -0.122 0.000 1.114 282 M CB -0.037 32.488 32.600 -0.125 0.000 1.361 282 M HN 0.165 nan 8.290 nan 0.000 0.408 283 A N 0.514 123.265 122.820 -0.115 0.000 1.898 283 A HA -0.130 4.345 4.320 0.258 0.000 0.216 283 A C 1.922 179.434 177.584 -0.120 0.000 1.181 283 A CA 1.598 53.592 52.037 -0.072 0.000 0.620 283 A CB -0.983 17.998 19.000 -0.032 0.000 0.819 283 A HN 0.728 nan 8.150 nan 0.000 0.442 284 I N -3.703 116.717 120.570 -0.250 0.000 3.059 284 I HA 0.210 4.535 4.170 0.258 0.000 0.270 284 I C 1.996 178.035 176.117 -0.129 0.000 1.238 284 I CA 1.003 62.165 61.300 -0.230 0.000 1.478 284 I CB -0.128 37.635 38.000 -0.395 0.000 1.097 284 I HN 0.136 nan 8.210 nan 0.000 0.455 285 A N 1.347 124.099 122.820 -0.113 0.000 2.167 285 A HA 0.537 5.012 4.320 0.258 0.000 0.214 285 A C 1.472 179.038 177.584 -0.030 0.000 1.151 285 A CA 0.725 52.721 52.037 -0.068 0.000 0.735 285 A CB -0.502 18.453 19.000 -0.075 0.000 0.802 285 A HN 0.597 nan 8.150 nan 0.000 0.467 286 A N 0.000 122.808 122.820 -0.019 0.000 2.254 286 A HA 0.000 4.475 4.320 0.258 0.000 0.244 286 A CA 0.000 52.050 52.037 0.021 0.000 0.836 286 A CB 0.000 19.029 19.000 0.049 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486