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 1znc_1_A DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EGTSRNVKEA QDPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.514 176.519 -0.008 0.000 1.175 5 W CA 0.000 57.272 57.345 -0.121 0.000 1.226 5 W CB 0.000 29.133 29.460 -0.546 0.000 1.126 6 C N -0.596 118.967 119.300 0.438 0.000 3.236 6 C HA 0.480 nan 4.460 nan 0.000 0.312 6 C C -1.648 173.567 174.990 0.375 0.000 1.374 6 C CA -0.851 58.313 59.018 0.244 0.000 1.455 6 C CB 4.003 31.806 27.740 0.105 0.000 1.834 6 C HN 0.870 9.536 8.230 0.726 0.000 0.460 7 Y N -0.008 120.490 120.300 0.329 0.000 2.352 7 Y HA 0.057 nan 4.550 nan 0.000 0.326 7 Y C 0.257 176.200 175.900 0.072 0.000 1.166 7 Y CA -0.478 57.770 58.100 0.246 0.000 1.182 7 Y CB 1.236 39.832 38.460 0.227 0.000 1.216 7 Y HN 0.102 8.836 8.280 0.244 -0.307 0.474 8 E N 0.971 121.284 120.200 0.188 0.000 2.065 8 E HA -0.560 nan 4.350 nan 0.000 0.201 8 E C 1.602 178.233 176.600 0.051 0.000 1.016 8 E CA 3.510 59.955 56.400 0.076 0.000 0.818 8 E CB -0.351 29.369 29.700 0.032 0.000 0.749 8 E HN 0.364 8.847 8.360 0.206 0.000 0.453 9 V N -2.160 117.789 119.914 0.059 0.000 2.278 9 V HA -0.475 nan 4.120 nan 0.000 0.251 9 V C 1.471 177.552 176.094 -0.023 0.000 1.062 9 V CA 3.188 65.506 62.300 0.031 0.000 1.038 9 V CB -0.346 31.512 31.823 0.059 0.000 0.646 9 V HN 0.048 8.291 8.190 0.088 0.000 0.447 10 Q N -1.881 117.844 119.800 -0.125 0.000 1.911 10 Q HA -0.206 nan 4.340 nan 0.000 0.202 10 Q C 1.274 177.192 176.000 -0.136 0.000 0.976 10 Q CA 1.573 57.208 55.803 -0.281 0.000 0.845 10 Q CB -0.345 27.922 28.738 -0.785 0.000 0.903 10 Q HN -0.648 7.571 8.270 -0.085 0.000 0.437 11 L N 1.176 122.510 121.223 0.186 0.000 2.954 11 L HA -0.195 nan 4.340 nan 0.000 0.316 11 L C -0.575 176.533 176.870 0.396 0.000 1.192 11 L CA -0.394 54.611 54.840 0.273 0.000 0.863 11 L CB -0.130 42.131 42.059 0.336 0.000 1.198 11 L HN -0.067 8.268 8.230 0.175 0.000 0.519 12 V N -1.316 118.734 119.914 0.227 0.000 3.036 12 V HA 0.374 nan 4.120 nan 0.000 0.308 12 V C -0.112 175.827 176.094 -0.259 0.000 1.070 12 V CA -2.385 59.975 62.300 0.099 0.000 1.056 12 V CB -0.246 31.580 31.823 0.005 0.000 1.084 12 V HN 0.035 8.317 8.190 0.153 0.000 0.471 13 P HA -0.311 nan 4.420 nan 0.000 0.217 13 P C -0.058 176.726 177.300 -0.861 0.000 1.162 13 P CA 3.029 65.191 63.100 -1.563 0.000 0.901 13 P CB -0.707 30.425 31.700 -0.946 0.000 0.793 14 V N -9.278 110.390 119.914 -0.409 0.000 2.913 14 V HA -0.083 nan 4.120 nan 0.000 0.260 14 V C 0.512 176.541 176.094 -0.109 0.000 1.098 14 V CA 2.131 64.303 62.300 -0.214 0.000 1.121 14 V CB -0.902 30.842 31.823 -0.132 0.000 0.714 14 V HN -0.132 7.852 8.190 -0.342 0.000 0.487 15 K N -2.254 118.105 120.400 -0.069 0.000 2.440 15 K HA 0.153 nan 4.320 nan 0.000 0.206 15 K C -0.569 176.153 176.600 0.205 0.000 1.025 15 K CA -0.684 55.638 56.287 0.058 0.000 1.135 15 K CB 0.519 33.059 32.500 0.068 0.000 0.856 15 K HN -0.062 7.941 8.250 -0.135 0.166 0.502 21 G N 0.969 109.766 108.800 -0.004 0.000 2.578 21 G HA2 -0.440 nan 3.960 nan 0.000 0.313 21 G HA3 -0.440 nan 3.960 nan 0.000 0.313 21 G C 0.753 175.658 174.900 0.008 0.000 1.324 21 G CA 0.850 45.940 45.100 -0.017 0.000 0.955 21 G HN -0.102 8.185 8.290 -0.005 0.000 0.541 22 N N 0.551 119.254 118.700 0.005 0.000 2.370 22 N HA 0.137 nan 4.740 nan 0.000 0.198 22 N C 1.697 177.231 175.510 0.040 0.000 1.156 22 N CA 0.230 53.294 53.050 0.022 0.000 0.839 22 N CB -0.210 38.289 38.487 0.021 0.000 0.989 22 N HN -0.262 8.110 8.380 -0.013 0.000 0.468 23 c N -0.318 118.316 118.600 0.057 0.000 2.422 23 c HA -0.171 nan 4.570 nan 0.000 0.286 23 c C 0.564 174.697 174.090 0.070 0.000 1.412 23 c CA 2.549 58.940 56.329 0.103 0.000 1.786 23 c CB -1.614 41.029 42.510 0.222 0.000 1.835 23 c HN -0.275 7.881 8.230 0.046 0.101 0.533 24 Q N -2.614 117.216 119.800 0.050 0.000 2.220 24 Q HA 0.104 nan 4.340 nan 0.000 0.205 24 Q C 0.119 176.132 176.000 0.022 0.000 0.865 24 Q CA -1.030 54.790 55.803 0.028 0.000 0.960 24 Q CB -0.559 28.195 28.738 0.026 0.000 1.097 24 Q HN 0.028 8.277 8.270 0.050 0.051 0.493 25 K N 1.078 121.495 120.400 0.028 0.000 2.731 25 K HA 0.022 nan 4.320 nan 0.000 0.284 25 K C 0.124 176.738 176.600 0.024 0.000 1.027 25 K CA -0.205 56.098 56.287 0.026 0.000 1.040 25 K CB 0.452 32.971 32.500 0.032 0.000 1.334 25 K HN -0.385 7.725 8.250 0.036 0.162 0.498 26 D N -2.463 117.953 120.400 0.028 0.000 2.407 26 D HA 0.114 nan 4.640 nan 0.000 0.208 26 D C -0.157 176.167 176.300 0.039 0.000 1.083 26 D CA 0.851 54.867 54.000 0.026 0.000 0.844 26 D CB 0.646 41.459 40.800 0.022 0.000 0.967 26 D HN 0.025 8.414 8.370 0.031 0.000 0.506 27 R N -0.641 119.894 120.500 0.058 0.000 2.983 27 R HA 0.238 nan 4.340 nan 0.000 0.300 27 R C -1.051 175.318 176.300 0.114 0.000 1.367 27 R CA -0.776 55.378 56.100 0.090 0.000 1.564 27 R CB 0.249 30.608 30.300 0.099 0.000 1.314 27 R HN -0.413 8.201 8.270 0.056 -0.311 0.622 28 Q N -0.785 119.066 119.800 0.085 0.000 2.180 28 Q HA 0.412 nan 4.340 nan 0.000 0.241 28 Q C -1.338 174.704 176.000 0.071 0.000 0.970 28 Q CA -1.662 54.191 55.803 0.082 0.000 0.919 28 Q CB 3.129 31.890 28.738 0.038 0.000 1.222 28 Q HN 0.064 8.368 8.270 0.057 0.000 0.482 29 S N -0.342 115.379 115.700 0.036 0.000 2.599 29 S HA 0.681 nan 4.470 nan 0.000 0.287 29 S C -2.668 171.819 174.600 -0.188 0.000 1.105 29 S CA -2.914 55.211 58.200 -0.126 0.000 0.899 29 S CB 2.142 65.190 63.200 -0.254 0.000 1.100 29 S HN -0.201 8.150 8.310 0.070 0.000 0.482 30 P HA 0.497 nan 4.420 nan 0.000 0.276 30 P C -1.772 175.284 177.300 -0.407 0.000 1.261 30 P CA -0.737 61.932 63.100 -0.719 0.000 0.800 30 P CB 0.886 32.057 31.700 -0.881 0.000 1.066 31 I N -7.724 112.621 120.570 -0.374 0.000 3.174 31 I HA 0.499 nan 4.170 nan 0.000 0.313 31 I C -2.342 173.658 176.117 -0.196 0.000 1.155 31 I CA -2.286 58.859 61.300 -0.258 0.000 0.977 31 I CB 3.402 41.182 38.000 -0.366 0.000 1.248 31 I HN -0.556 7.410 8.210 -0.405 0.000 0.453 32 N N -0.357 118.231 118.700 -0.187 0.000 2.438 32 N HA 0.305 nan 4.740 nan 0.000 0.282 32 N C -0.420 174.962 175.510 -0.215 0.000 1.037 32 N CA -0.496 52.451 53.050 -0.172 0.000 0.942 32 N CB 1.218 39.627 38.487 -0.131 0.000 1.136 32 N HN 0.210 8.479 8.380 -0.184 0.000 0.481 33 I N 6.661 127.083 120.570 -0.247 0.000 2.312 33 I HA 0.073 nan 4.170 nan 0.000 0.290 33 I C -1.003 174.933 176.117 -0.302 0.000 1.008 33 I CA -0.586 60.511 61.300 -0.339 0.000 1.226 33 I CB 1.302 38.981 38.000 -0.535 0.000 1.371 33 I HN 0.795 8.765 8.210 -0.222 0.107 0.468 34 V N 8.740 128.516 119.914 -0.230 0.000 2.338 34 V HA 0.067 nan 4.120 nan 0.000 0.255 34 V C 1.409 177.400 176.094 -0.171 0.000 1.082 34 V CA -0.001 62.202 62.300 -0.163 0.000 0.951 34 V CB -1.917 29.841 31.823 -0.108 0.000 1.102 34 V HN 0.706 8.767 8.190 -0.215 0.000 0.489 35 T N 4.932 119.367 114.554 -0.199 0.000 2.680 35 T HA -0.415 nan 4.350 nan 0.000 0.268 35 T C 1.452 176.164 174.700 0.021 0.000 1.033 35 T CA 4.088 66.120 62.100 -0.114 0.000 1.152 35 T CB -0.646 68.213 68.868 -0.015 0.000 0.859 35 T HN 0.379 8.753 8.240 -0.203 -0.255 0.452 36 T N -3.014 111.536 114.554 -0.007 0.000 3.035 36 T HA -0.017 nan 4.350 nan 0.000 0.268 36 T C 1.609 176.310 174.700 0.001 0.000 1.109 36 T CA 2.016 64.119 62.100 0.005 0.000 1.119 36 T CB -0.747 68.118 68.868 -0.007 0.000 0.900 36 T HN 0.255 8.466 8.240 -0.031 0.010 0.503 37 K N 0.021 120.412 120.400 -0.015 0.000 2.393 37 K HA 0.018 nan 4.320 nan 0.000 0.193 37 K C -0.732 175.870 176.600 0.003 0.000 1.026 37 K CA -0.359 55.920 56.287 -0.014 0.000 1.064 37 K CB 0.519 32.999 32.500 -0.034 0.000 0.833 37 K HN -0.338 7.743 8.250 -0.034 0.149 0.521 38 A N 0.205 123.043 122.820 0.030 0.000 2.404 38 A HA -0.033 nan 4.320 nan 0.000 0.273 38 A C -0.356 177.266 177.584 0.063 0.000 1.144 38 A CA 0.042 52.123 52.037 0.074 0.000 0.806 38 A CB 0.530 19.644 19.000 0.190 0.000 1.080 38 A HN -0.782 7.338 8.150 0.031 0.049 0.509 39 K N 4.279 124.705 120.400 0.043 0.000 2.326 39 K HA 0.045 nan 4.320 nan 0.000 0.275 39 K C -0.602 176.004 176.600 0.010 0.000 1.018 39 K CA -0.412 55.888 56.287 0.021 0.000 0.962 39 K CB 0.935 33.445 32.500 0.016 0.000 0.953 39 K HN -0.267 8.010 8.250 0.045 0.000 0.475 40 V N 1.150 121.058 119.914 -0.010 0.000 2.649 40 V HA 0.335 nan 4.120 nan 0.000 0.292 40 V C -0.073 175.998 176.094 -0.038 0.000 1.055 40 V CA -0.339 61.939 62.300 -0.037 0.000 1.023 40 V CB 0.211 32.011 31.823 -0.039 0.000 0.992 40 V HN 0.110 8.296 8.190 -0.007 0.000 0.480 41 D N 5.349 125.712 120.400 -0.061 0.000 2.788 41 D HA 0.267 nan 4.640 nan 0.000 0.247 41 D C 0.227 176.484 176.300 -0.073 0.000 1.236 41 D CA -0.993 52.975 54.000 -0.053 0.000 0.898 41 D CB 3.122 43.898 40.800 -0.040 0.000 1.401 41 D HN 0.086 8.401 8.370 -0.091 0.000 0.549 42 K N 4.781 125.148 120.400 -0.055 0.000 2.211 42 K HA -0.170 nan 4.320 nan 0.000 0.203 42 K C 1.219 177.782 176.600 -0.062 0.000 1.050 42 K CA 2.174 58.426 56.287 -0.058 0.000 0.945 42 K CB 0.172 32.648 32.500 -0.039 0.000 0.732 42 K HN 0.378 8.603 8.250 -0.042 0.000 0.451 43 K N -2.194 118.174 120.400 -0.052 0.000 2.442 43 K HA -0.186 nan 4.320 nan 0.000 0.198 43 K C 0.365 176.923 176.600 -0.071 0.000 1.044 43 K CA 1.301 57.558 56.287 -0.050 0.000 0.948 43 K CB 0.211 32.690 32.500 -0.034 0.000 0.762 43 K HN -0.449 8.034 8.250 -0.044 -0.260 0.472 44 L N 1.044 122.213 121.223 -0.091 0.000 2.384 44 L HA -0.072 nan 4.340 nan 0.000 0.258 44 L C -0.338 176.451 176.870 -0.136 0.000 1.266 44 L CA -0.806 53.970 54.840 -0.106 0.000 1.162 44 L CB -1.971 39.991 42.059 -0.161 0.000 1.375 44 L HN -0.860 7.249 8.230 -0.095 0.064 0.420 45 G N 0.938 109.654 108.800 -0.139 0.000 2.553 45 G HA2 0.074 nan 3.960 nan 0.000 0.278 45 G HA3 0.074 nan 3.960 nan 0.000 0.278 45 G C -1.651 173.122 174.900 -0.212 0.000 1.349 45 G CA -0.782 44.227 45.100 -0.151 0.000 1.037 45 G HN -0.453 7.712 8.290 -0.138 0.042 0.508 46 R N -3.642 116.707 120.500 -0.251 0.000 2.637 46 R HA 0.135 nan 4.340 nan 0.000 0.269 46 R C -0.160 175.722 176.300 -0.697 0.000 1.089 46 R CA -0.044 55.871 56.100 -0.309 0.000 1.177 46 R CB 0.495 30.623 30.300 -0.287 0.000 1.091 46 R HN -0.199 7.948 8.270 -0.205 0.000 0.540 47 F N -1.499 118.086 119.950 -0.609 0.000 2.380 47 F HA 0.361 nan 4.527 nan 0.000 0.321 47 F C -0.200 174.852 175.800 -1.246 0.000 1.103 47 F CA 0.008 57.498 58.000 -0.850 0.000 1.067 47 F CB 1.948 40.460 39.000 -0.813 0.000 1.265 47 F HN 0.013 8.283 8.300 -0.049 0.000 0.517 48 F N 0.064 119.776 119.950 -0.397 0.000 2.518 48 F HA 0.342 nan 4.527 nan 0.000 0.323 48 F C -1.614 173.907 175.800 -0.465 0.000 1.129 48 F CA -1.087 56.716 58.000 -0.329 0.000 0.920 48 F CB 1.993 40.917 39.000 -0.127 0.000 1.160 48 F HN 0.641 8.631 8.300 -0.368 0.090 0.440 49 F N 1.417 121.432 119.950 0.108 0.000 2.544 49 F HA 0.406 nan 4.527 nan 0.000 0.378 49 F C 2.000 177.890 175.800 0.150 0.000 1.112 49 F CA -0.927 57.051 58.000 -0.036 0.000 1.115 49 F CB 0.967 39.733 39.000 -0.390 0.000 1.436 49 F HN 0.321 8.759 8.300 0.230 0.000 0.496 50 G N -0.569 108.412 108.800 0.302 0.000 2.408 50 G HA2 -0.466 nan 3.960 nan 0.000 0.275 50 G HA3 -0.466 nan 3.960 nan 0.000 0.275 50 G C 0.627 175.678 174.900 0.251 0.000 1.069 50 G CA 1.783 47.027 45.100 0.240 0.000 0.678 50 G HN 0.451 8.894 8.290 0.254 0.000 0.590 51 Y N 0.418 120.805 120.300 0.146 0.000 2.483 51 Y HA -0.309 nan 4.550 nan 0.000 0.291 51 Y C -0.384 175.535 175.900 0.032 0.000 1.143 51 Y CA 1.488 59.626 58.100 0.064 0.000 1.289 51 Y CB -0.350 38.086 38.460 -0.040 0.000 0.983 51 Y HN 0.276 8.949 8.280 0.656 0.000 0.556 52 D N -5.166 115.349 120.400 0.192 0.000 2.379 52 D HA -0.002 nan 4.640 nan 0.000 0.208 52 D C -0.290 176.062 176.300 0.087 0.000 1.065 52 D CA -0.311 53.757 54.000 0.113 0.000 0.848 52 D CB -1.057 39.803 40.800 0.099 0.000 0.949 52 D HN 0.270 8.717 8.370 0.225 0.059 0.509 53 K N 0.987 121.444 120.400 0.096 0.000 2.276 53 K HA 0.056 nan 4.320 nan 0.000 0.285 53 K C -0.261 176.366 176.600 0.045 0.000 1.062 53 K CA -0.720 55.600 56.287 0.055 0.000 0.918 53 K CB 0.292 32.812 32.500 0.034 0.000 1.055 53 K HN -0.833 7.491 8.250 0.122 0.000 0.477 54 K N 3.187 123.599 120.400 0.019 0.000 2.518 54 K HA -0.228 nan 4.320 nan 0.000 0.276 54 K C -0.417 176.131 176.600 -0.087 0.000 0.974 54 K CA 0.655 56.944 56.287 0.003 0.000 0.986 54 K CB -0.051 32.442 32.500 -0.011 0.000 0.901 54 K HN 0.280 8.539 8.250 0.015 0.000 0.497 55 Q N -0.925 118.777 119.800 -0.163 0.000 2.791 55 Q HA 0.066 nan 4.340 nan 0.000 0.280 55 Q C -1.837 173.806 176.000 -0.595 0.000 0.928 55 Q CA -0.130 55.412 55.803 -0.434 0.000 0.819 55 Q CB 3.648 31.960 28.738 -0.711 0.000 1.552 55 Q HN -0.139 8.119 8.270 -0.060 -0.024 0.410 56 T N -1.019 113.212 114.554 -0.538 0.000 2.889 56 T HA 0.416 nan 4.350 nan 0.000 0.291 56 T C -0.892 173.469 174.700 -0.566 0.000 0.995 56 T CA -1.199 60.673 62.100 -0.380 0.000 1.092 56 T CB 0.347 69.098 68.868 -0.196 0.000 0.954 56 T HN 0.024 7.988 8.240 -0.461 0.000 0.506 57 W N 2.880 124.149 121.300 -0.051 0.000 2.781 57 W HA 0.213 nan 4.660 nan 0.000 0.345 57 W C -0.467 176.031 176.519 -0.035 0.000 1.085 57 W CA -1.650 55.666 57.345 -0.049 0.000 1.198 57 W CB 2.944 32.364 29.460 -0.067 0.000 1.423 57 W HN -0.320 7.920 8.180 0.101 0.000 0.532 58 T N 3.363 118.051 114.554 0.223 0.000 2.743 58 T HA 0.439 nan 4.350 nan 0.000 0.293 58 T C -2.199 172.580 174.700 0.130 0.000 0.945 58 T CA 0.879 63.055 62.100 0.127 0.000 1.030 58 T CB -0.177 68.745 68.868 0.090 0.000 0.912 58 T HN 0.746 9.147 8.240 0.269 0.000 0.483 59 V N 6.737 126.708 119.914 0.095 0.000 2.628 59 V HA 0.961 nan 4.120 nan 0.000 0.306 59 V C -3.047 173.087 176.094 0.066 0.000 1.045 59 V CA -2.789 59.556 62.300 0.076 0.000 0.905 59 V CB 3.301 35.157 31.823 0.056 0.000 0.997 59 V HN 0.132 8.370 8.190 0.081 0.000 0.436 60 Q N 5.159 125.005 119.800 0.075 0.000 2.462 60 Q HA 0.572 nan 4.340 nan 0.000 0.285 60 Q C -2.623 173.431 176.000 0.089 0.000 1.035 60 Q CA -1.953 53.893 55.803 0.072 0.000 0.799 60 Q CB 4.059 32.837 28.738 0.067 0.000 1.452 60 Q HN 1.083 9.293 8.270 0.086 0.112 0.404 61 N N 0.908 119.655 118.700 0.079 0.000 2.527 61 N HA 0.279 nan 4.740 nan 0.000 0.236 61 N C -0.405 175.148 175.510 0.072 0.000 0.999 61 N CA -1.746 51.358 53.050 0.090 0.000 0.935 61 N CB 0.949 39.483 38.487 0.079 0.000 1.132 61 N HN -0.072 8.345 8.380 0.063 0.000 0.511 62 N N 6.482 125.235 118.700 0.089 0.000 2.370 62 N HA 0.018 nan 4.740 nan 0.000 0.198 62 N C 1.201 176.700 175.510 -0.018 0.000 1.156 62 N CA -0.724 52.371 53.050 0.075 0.000 0.839 62 N CB -0.594 37.978 38.487 0.141 0.000 0.989 62 N HN -0.127 8.325 8.380 0.119 0.000 0.468 63 G N -0.215 108.555 108.800 -0.050 0.000 2.205 63 G HA2 -0.375 nan 3.960 nan 0.000 0.261 63 G HA3 -0.375 nan 3.960 nan 0.000 0.261 63 G C -0.772 173.954 174.900 -0.290 0.000 0.980 63 G CA 1.136 46.122 45.100 -0.189 0.000 0.632 63 G HN 0.267 8.828 8.290 0.019 -0.260 0.533 64 H N -1.491 117.652 119.070 0.121 0.000 3.205 64 H HA 0.360 nan 4.556 nan 0.000 0.252 64 H C -1.710 173.732 175.328 0.190 0.000 1.015 64 H CA 0.320 56.506 56.048 0.230 0.000 1.192 64 H CB 2.828 32.714 29.762 0.206 0.000 1.474 64 H HN 0.206 8.742 8.280 0.075 -0.210 0.484 65 S N -3.904 111.929 115.700 0.221 0.000 2.663 65 S HA 0.031 nan 4.470 nan 0.000 0.264 65 S C -3.131 171.642 174.600 0.287 0.000 1.112 65 S CA -0.340 57.984 58.200 0.207 0.000 0.823 65 S CB 2.103 65.358 63.200 0.092 0.000 1.111 65 S HN -0.559 8.043 8.310 0.200 -0.172 0.476 66 V N 1.533 121.698 119.914 0.418 0.000 2.383 66 V HA 0.682 nan 4.120 nan 0.000 0.275 66 V C -2.150 174.099 176.094 0.258 0.000 1.036 66 V CA -1.242 61.237 62.300 0.299 0.000 0.889 66 V CB 1.138 33.139 31.823 0.298 0.000 0.985 66 V HN 0.484 9.030 8.190 0.594 0.000 0.459 67 M N 9.576 129.288 119.600 0.188 0.000 2.393 67 M HA 0.775 nan 4.480 nan 0.000 0.299 67 M C -2.550 173.815 176.300 0.108 0.000 1.103 67 M CA -0.978 54.429 55.300 0.177 0.000 0.910 67 M CB 4.275 36.982 32.600 0.179 0.000 1.659 67 M HN 0.929 9.314 8.290 0.158 0.000 0.445 68 M N 2.793 122.428 119.600 0.058 0.000 2.294 68 M HA 0.792 nan 4.480 nan 0.000 0.335 68 M C -1.712 174.598 176.300 0.016 0.000 1.079 68 M CA -1.220 54.092 55.300 0.019 0.000 0.982 68 M CB 2.685 35.236 32.600 -0.081 0.000 1.651 68 M HN 0.813 9.134 8.290 0.052 0.000 0.437 69 L N 1.373 122.645 121.223 0.081 0.000 2.331 69 L HA 0.129 nan 4.340 nan 0.000 0.278 69 L C 0.202 177.162 176.870 0.150 0.000 1.106 69 L CA 0.167 55.064 54.840 0.095 0.000 0.824 69 L CB -0.221 41.903 42.059 0.107 0.000 1.142 69 L HN 0.525 8.821 8.230 0.110 0.000 0.443 70 L N 0.812 122.083 121.223 0.079 0.000 2.554 70 L HA 0.018 nan 4.340 nan 0.000 0.225 70 L C 0.580 177.567 176.870 0.196 0.000 1.104 70 L CA 0.057 54.976 54.840 0.131 0.000 0.866 70 L CB 0.349 42.345 42.059 -0.105 0.000 1.047 70 L HN 0.847 9.000 8.230 0.031 0.096 0.468 71 E N -3.449 116.823 120.200 0.120 0.000 2.294 71 E HA -0.494 nan 4.350 nan 0.000 0.228 71 E C -0.971 175.676 176.600 0.078 0.000 1.253 71 E CA 0.872 57.326 56.400 0.089 0.000 0.716 71 E CB -2.332 27.418 29.700 0.083 0.000 1.184 71 E HN -0.403 8.014 8.360 0.096 0.000 0.374 77 A N -2.558 120.351 122.820 0.149 0.000 2.583 77 A HA 0.450 nan 4.320 nan 0.000 0.292 77 A C -1.872 175.892 177.584 0.300 0.000 1.045 77 A CA 0.143 52.301 52.037 0.202 0.000 0.672 77 A CB 2.457 21.490 19.000 0.053 0.000 1.283 77 A HN -0.403 7.731 8.150 0.139 0.100 0.419 78 S N -2.278 113.683 115.700 0.435 0.000 2.625 78 S HA 1.026 nan 4.470 nan 0.000 0.271 78 S C -1.949 172.912 174.600 0.435 0.000 1.161 78 S CA -0.861 57.605 58.200 0.444 0.000 0.820 78 S CB 3.374 66.747 63.200 0.287 0.000 1.137 78 S HN 0.698 9.296 8.310 0.480 0.000 0.470 79 I N -6.154 114.590 120.570 0.290 0.000 3.042 79 I HA 1.010 nan 4.170 nan 0.000 0.310 79 I C -2.010 174.182 176.117 0.125 0.000 1.117 79 I CA -2.000 59.355 61.300 0.092 0.000 1.003 79 I CB 3.728 41.660 38.000 -0.114 0.000 1.228 79 I HN 0.385 8.781 8.210 0.309 0.000 0.443 80 S N -0.774 114.982 115.700 0.094 0.000 2.643 80 S HA 0.491 nan 4.470 nan 0.000 0.270 80 S C -0.435 174.189 174.600 0.039 0.000 1.166 80 S CA -1.272 57.005 58.200 0.127 0.000 0.815 80 S CB 2.766 66.063 63.200 0.160 0.000 1.139 80 S HN 0.402 8.718 8.310 0.011 0.000 0.472 81 G N 0.236 109.032 108.800 -0.008 0.000 2.553 81 G HA2 -0.454 nan 3.960 nan 0.000 0.242 81 G HA3 -0.454 nan 3.960 nan 0.000 0.242 81 G C 0.219 174.723 174.900 -0.661 0.000 1.277 81 G CA -0.315 44.662 45.100 -0.205 0.000 0.910 81 G HN 0.512 8.827 8.290 0.041 0.000 0.576 82 G N 0.358 108.516 108.800 -1.071 0.000 2.321 82 G HA2 -0.495 nan 3.960 nan 0.000 0.287 82 G HA3 -0.495 nan 3.960 nan 0.000 0.287 82 G C 0.432 174.934 174.900 -0.664 0.000 1.018 82 G CA 0.909 45.075 45.100 -1.557 0.000 0.855 82 G HN 0.169 7.854 8.290 -0.847 0.097 0.507 83 G N -3.512 105.081 108.800 -0.345 0.000 2.184 83 G HA2 -0.455 nan 3.960 nan 0.000 0.264 83 G HA3 -0.455 nan 3.960 nan 0.000 0.264 83 G C 0.136 174.966 174.900 -0.116 0.000 0.975 83 G CA 0.300 45.303 45.100 -0.162 0.000 0.642 83 G HN 0.092 8.158 8.290 -0.330 0.026 0.536 84 L N 2.521 123.652 121.223 -0.153 0.000 2.455 84 L HA 0.152 nan 4.340 nan 0.000 0.272 84 L C -0.207 176.695 176.870 0.054 0.000 1.174 84 L CA -2.792 52.029 54.840 -0.031 0.000 0.869 84 L CB -0.205 41.839 42.059 -0.025 0.000 1.130 84 L HN -0.289 7.571 8.230 -0.283 0.200 0.474 85 P HA -0.085 nan 4.420 nan 0.000 0.228 85 P C -1.458 175.892 177.300 0.082 0.000 1.151 85 P CA 0.842 63.990 63.100 0.080 0.000 0.770 85 P CB 0.299 32.046 31.700 0.079 0.000 0.786 86 A N -2.218 120.691 122.820 0.149 0.000 2.566 86 A HA 0.333 nan 4.320 nan 0.000 0.290 86 A C -3.225 174.451 177.584 0.153 0.000 1.071 86 A CA -1.235 50.846 52.037 0.074 0.000 0.658 86 A CB 0.869 19.844 19.000 -0.041 0.000 1.285 86 A HN -0.474 7.789 8.150 0.282 0.056 0.427 87 P HA 0.277 nan 4.420 nan 0.000 0.271 87 P C -2.115 175.245 177.300 0.100 0.000 1.218 87 P CA 0.077 63.264 63.100 0.146 0.000 0.780 87 P CB 0.315 32.063 31.700 0.080 0.000 0.901 88 Y N -0.519 119.827 120.300 0.077 0.000 2.406 88 Y HA 0.432 nan 4.550 nan 0.000 0.340 88 Y C -1.573 174.456 175.900 0.214 0.000 0.975 88 Y CA -1.209 56.959 58.100 0.112 0.000 1.056 88 Y CB 3.827 42.331 38.460 0.074 0.000 1.210 88 Y HN 0.150 8.658 8.280 0.379 0.000 0.448 89 Q N 0.831 120.822 119.800 0.318 0.000 2.256 89 Q HA 0.619 nan 4.340 nan 0.000 0.257 89 Q C -0.810 175.335 176.000 0.242 0.000 0.936 89 Q CA -2.664 53.309 55.803 0.284 0.000 0.903 89 Q CB 1.960 30.793 28.738 0.158 0.000 1.263 89 Q HN 0.514 8.918 8.270 0.223 0.000 0.440 90 A N 4.981 127.894 122.820 0.156 0.000 2.524 90 A HA -0.155 nan 4.320 nan 0.000 0.250 90 A C -0.662 176.858 177.584 -0.106 0.000 1.078 90 A CA 0.920 52.827 52.037 -0.218 0.000 0.761 90 A CB 0.142 18.993 19.000 -0.249 0.000 1.012 90 A HN 0.807 8.998 8.150 0.247 0.107 0.500 91 K N 2.871 123.192 120.400 -0.132 0.000 2.216 91 K HA 0.244 nan 4.320 nan 0.000 0.207 91 K C 0.093 176.672 176.600 -0.036 0.000 1.041 91 K CA 0.797 57.063 56.287 -0.035 0.000 0.966 91 K CB 2.026 34.529 32.500 0.005 0.000 0.955 91 K HN 0.664 8.776 8.250 -0.231 0.000 0.468 92 Q N -5.074 114.691 119.800 -0.059 0.000 2.648 92 Q HA 0.733 nan 4.340 nan 0.000 0.300 92 Q C -2.568 173.402 176.000 -0.051 0.000 0.954 92 Q CA -1.137 54.654 55.803 -0.020 0.000 0.757 92 Q CB 4.354 33.141 28.738 0.082 0.000 1.482 92 Q HN -0.653 7.562 8.270 -0.092 0.000 0.437 93 L N -1.192 120.019 121.223 -0.020 0.000 2.466 93 L HA 0.783 nan 4.340 nan 0.000 0.258 93 L C -2.816 174.091 176.870 0.063 0.000 0.973 93 L CA -0.444 54.358 54.840 -0.063 0.000 0.826 93 L CB 3.415 45.369 42.059 -0.175 0.000 1.372 93 L HN 0.169 8.408 8.230 0.014 0.000 0.409 94 H N -1.085 118.033 119.070 0.080 0.000 2.932 94 H HA 0.780 nan 4.556 nan 0.000 0.307 94 H C -2.975 172.386 175.328 0.055 0.000 1.391 94 H CA -1.164 54.935 56.048 0.084 0.000 1.130 94 H CB 3.051 32.874 29.762 0.101 0.000 1.836 94 H HN 0.324 8.431 8.280 -0.288 0.000 0.522 95 L N -2.924 118.445 121.223 0.244 0.000 2.303 95 L HA 0.669 nan 4.340 nan 0.000 0.256 95 L C -1.438 175.458 176.870 0.044 0.000 1.034 95 L CA -1.012 53.913 54.840 0.143 0.000 0.832 95 L CB 3.752 45.894 42.059 0.139 0.000 1.403 95 L HN -0.172 8.279 8.230 0.367 0.000 0.419 96 H N -1.697 117.524 119.070 0.251 0.000 2.679 96 H HA 0.701 nan 4.556 nan 0.000 0.360 96 H C -1.621 173.787 175.328 0.134 0.000 1.105 96 H CA -0.599 55.468 56.048 0.031 0.000 1.196 96 H CB 2.979 32.745 29.762 0.007 0.000 1.636 96 H HN 0.322 8.732 8.280 0.216 0.000 0.531 97 W N 0.726 122.030 121.300 0.007 0.000 2.874 97 W HA 0.625 nan 4.660 nan 0.000 0.403 97 W C -2.779 173.716 176.519 -0.040 0.000 1.144 97 W CA -0.990 56.322 57.345 -0.055 0.000 1.175 97 W CB 2.332 31.694 29.460 -0.164 0.000 1.483 97 W HN 0.822 8.956 8.180 -0.661 -0.350 0.591 98 S N -0.942 114.899 115.700 0.235 0.000 2.636 98 S HA 0.086 nan 4.470 nan 0.000 0.268 98 S C -0.914 173.773 174.600 0.145 0.000 1.159 98 S CA -1.981 56.281 58.200 0.104 0.000 0.815 98 S CB 1.674 64.857 63.200 -0.028 0.000 1.130 98 S HN -0.289 8.229 8.310 0.347 0.000 0.471 99 D N -1.262 119.174 120.400 0.059 0.000 2.348 99 D HA 0.043 nan 4.640 nan 0.000 0.211 99 D C -0.052 176.207 176.300 -0.069 0.000 0.998 99 D CA 0.460 54.472 54.000 0.021 0.000 0.873 99 D CB -0.054 40.759 40.800 0.022 0.000 0.925 99 D HN 0.193 8.579 8.370 0.026 0.000 0.524 100 L N 0.126 121.252 121.223 -0.163 0.000 2.282 100 L HA 0.549 nan 4.340 nan 0.000 0.288 100 L C -0.415 176.235 176.870 -0.366 0.000 1.033 100 L CA -3.044 51.580 54.840 -0.361 0.000 0.807 100 L CB 1.075 42.752 42.059 -0.636 0.000 1.209 100 L HN -0.948 7.147 8.230 -0.140 0.051 0.423 101 P HA -0.226 nan 4.420 nan 0.000 0.220 101 P C -1.192 176.073 177.300 -0.058 0.000 1.144 101 P CA 2.145 65.182 63.100 -0.105 0.000 0.800 101 P CB 0.006 31.692 31.700 -0.024 0.000 0.772 102 Y N -8.101 112.191 120.300 -0.014 0.000 2.524 102 Y HA 0.276 nan 4.550 nan 0.000 0.266 102 Y C -0.712 175.176 175.900 -0.020 0.000 1.180 102 Y CA -2.972 55.110 58.100 -0.031 0.000 1.244 102 Y CB -0.618 37.809 38.460 -0.055 0.000 1.125 102 Y HN -0.482 7.255 8.280 -0.816 0.053 0.524 103 K N -2.654 117.684 120.400 -0.104 0.000 3.099 103 K HA 0.252 nan 4.320 nan 0.000 0.197 103 K C 0.017 176.603 176.600 -0.025 0.000 1.114 103 K CA -0.652 55.590 56.287 -0.076 0.000 1.024 103 K CB 0.039 32.460 32.500 -0.132 0.000 0.711 103 K HN -0.549 7.520 8.250 -0.208 0.056 0.432 104 G N -0.218 108.621 108.800 0.065 0.000 2.921 104 G HA2 0.217 nan 3.960 nan 0.000 0.213 104 G HA3 0.217 nan 3.960 nan 0.000 0.213 104 G C -1.171 173.820 174.900 0.153 0.000 1.143 104 G CA -0.221 44.934 45.100 0.091 0.000 0.764 104 G HN 0.167 8.520 8.290 0.104 0.000 0.542 105 S N -1.538 114.304 115.700 0.237 0.000 2.608 105 S HA 0.258 nan 4.470 nan 0.000 0.291 105 S C 0.555 175.284 174.600 0.215 0.000 1.146 105 S CA -1.641 56.701 58.200 0.237 0.000 1.043 105 S CB 2.510 65.881 63.200 0.286 0.000 1.037 105 S HN -0.856 7.631 8.310 0.295 0.000 0.520 106 E N 2.949 123.220 120.200 0.118 0.000 2.042 106 E HA -0.106 nan 4.350 nan 0.000 0.189 106 E C 0.798 177.338 176.600 -0.100 0.000 0.974 106 E CA 2.093 58.486 56.400 -0.011 0.000 0.806 106 E CB 0.674 30.305 29.700 -0.115 0.000 0.769 106 E HN 0.180 8.790 8.360 0.142 -0.164 0.451 107 H N -1.129 117.922 119.070 -0.033 0.000 2.546 107 H HA 0.197 nan 4.556 nan 0.000 0.365 107 H C -1.397 173.811 175.328 -0.200 0.000 1.220 107 H CA 1.006 56.977 56.048 -0.129 0.000 1.386 107 H CB 1.436 31.135 29.762 -0.105 0.000 1.510 107 H HN -0.242 8.501 8.280 0.172 -0.360 0.591 108 S N -2.383 113.231 115.700 -0.143 0.000 2.569 108 S HA 0.739 nan 4.470 nan 0.000 0.280 108 S C -1.743 172.789 174.600 -0.115 0.000 1.111 108 S CA -0.989 57.059 58.200 -0.254 0.000 0.887 108 S CB 2.779 65.602 63.200 -0.628 0.000 1.095 108 S HN 0.002 8.253 8.310 -0.100 0.000 0.476 109 L N 0.985 122.202 121.223 -0.010 0.000 2.316 109 L HA 0.399 nan 4.340 nan 0.000 0.280 109 L C -0.350 176.492 176.870 -0.047 0.000 1.006 109 L CA -0.324 54.485 54.840 -0.053 0.000 0.836 109 L CB 0.928 43.020 42.059 0.056 0.000 1.221 109 L HN 0.246 8.534 8.230 0.095 0.000 0.418 110 D N 6.516 126.857 120.400 -0.098 0.000 2.708 110 D HA -0.396 nan 4.640 nan 0.000 0.236 110 D C 0.599 176.867 176.300 -0.053 0.000 1.146 110 D CA 1.382 55.340 54.000 -0.071 0.000 0.662 110 D CB -2.245 38.527 40.800 -0.046 0.000 1.059 110 D HN 1.013 9.188 8.370 -0.149 0.106 0.428 111 G N -4.319 104.444 108.800 -0.062 0.000 2.205 111 G HA2 -0.551 nan 3.960 nan 0.000 0.261 111 G HA3 -0.551 nan 3.960 nan 0.000 0.261 111 G C -0.658 174.246 174.900 0.007 0.000 0.980 111 G CA 0.222 45.307 45.100 -0.025 0.000 0.632 111 G HN 0.290 8.828 8.290 -0.090 -0.302 0.533 112 E N 1.062 121.237 120.200 -0.042 0.000 2.283 112 E HA 0.099 nan 4.350 nan 0.000 0.278 112 E C -0.782 175.758 176.600 -0.100 0.000 1.027 112 E CA -0.647 55.704 56.400 -0.081 0.000 0.843 112 E CB 1.136 30.712 29.700 -0.206 0.000 1.062 112 E HN -0.355 7.790 8.360 -0.045 0.188 0.401 113 H N 1.974 120.986 119.070 -0.096 0.000 2.573 113 H HA 0.500 nan 4.556 nan 0.000 0.351 113 H C -0.773 174.507 175.328 -0.080 0.000 1.163 113 H CA -0.840 55.246 56.048 0.063 0.000 1.205 113 H CB 2.642 32.451 29.762 0.079 0.000 1.605 113 H HN 0.229 8.575 8.280 0.110 0.000 0.525 114 F N -1.349 118.699 119.950 0.162 0.000 2.611 114 F HA 0.425 nan 4.527 nan 0.000 0.374 114 F C 0.090 175.942 175.800 0.086 0.000 1.110 114 F CA -1.668 56.399 58.000 0.111 0.000 1.090 114 F CB 1.809 40.860 39.000 0.086 0.000 1.388 114 F HN 0.486 9.172 8.300 0.643 0.000 0.501 115 A N -0.720 122.254 122.820 0.257 0.000 1.902 115 A HA -0.150 nan 4.320 nan 0.000 0.217 115 A C -1.020 176.639 177.584 0.124 0.000 1.181 115 A CA 3.109 55.221 52.037 0.124 0.000 0.623 115 A CB 0.388 19.428 19.000 0.066 0.000 0.818 115 A HN 0.211 8.554 8.150 0.322 0.000 0.443 116 M N -8.040 111.640 119.600 0.133 0.000 2.813 116 M HA 0.385 nan 4.480 nan 0.000 0.270 116 M C -2.480 173.894 176.300 0.123 0.000 1.267 116 M CA -0.505 54.866 55.300 0.118 0.000 0.822 116 M CB 5.418 38.014 32.600 -0.008 0.000 1.671 116 M HN -0.787 7.599 8.290 0.161 0.000 0.468 117 E N -1.281 118.993 120.200 0.125 0.000 2.308 117 E HA 0.689 nan 4.350 nan 0.000 0.275 117 E C -2.680 173.935 176.600 0.025 0.000 0.890 117 E CA -1.054 55.407 56.400 0.102 0.000 0.754 117 E CB 4.563 34.342 29.700 0.131 0.000 1.207 117 E HN 0.426 8.877 8.360 0.151 0.000 0.426 118 M N 5.138 124.785 119.600 0.078 0.000 2.311 118 M HA 0.529 nan 4.480 nan 0.000 0.325 118 M C -1.990 174.408 176.300 0.164 0.000 1.061 118 M CA -0.855 54.491 55.300 0.075 0.000 0.957 118 M CB 3.630 36.339 32.600 0.182 0.000 1.646 118 M HN 0.538 8.940 8.290 0.187 0.000 0.434 119 H N 6.098 125.211 119.070 0.070 0.000 2.539 119 H HA 0.492 nan 4.556 nan 0.000 0.332 119 H C -1.004 174.259 175.328 -0.107 0.000 1.031 119 H CA -1.849 54.199 56.048 -0.000 0.000 1.206 119 H CB 2.502 32.202 29.762 -0.103 0.000 1.446 119 H HN 0.778 8.970 8.280 -0.146 0.000 0.496 120 I N 5.217 125.892 120.570 0.175 0.000 2.337 120 I HA 0.207 nan 4.170 nan 0.000 0.285 120 I C -1.182 174.979 176.117 0.072 0.000 1.041 120 I CA -0.727 60.629 61.300 0.093 0.000 1.199 120 I CB 0.260 38.408 38.000 0.247 0.000 1.370 120 I HN 0.389 8.762 8.210 0.272 0.000 0.470 121 V N 8.610 128.493 119.914 -0.052 0.000 2.498 121 V HA 0.213 nan 4.120 nan 0.000 0.279 121 V C -1.160 174.860 176.094 -0.123 0.000 1.048 121 V CA -0.254 62.031 62.300 -0.025 0.000 0.967 121 V CB -0.170 31.658 31.823 0.009 0.000 0.988 121 V HN 0.740 8.888 8.190 -0.071 0.000 0.473 122 H N 6.589 125.678 119.070 0.032 0.000 2.865 122 H HA 0.768 nan 4.556 nan 0.000 0.372 122 H C -2.051 173.397 175.328 0.200 0.000 1.173 122 H CA -1.893 54.232 56.048 0.129 0.000 1.147 122 H CB 4.062 33.933 29.762 0.181 0.000 1.805 122 H HN 0.414 8.837 8.280 0.238 0.000 0.553 123 E N -0.372 120.044 120.200 0.360 0.000 2.288 123 E HA 0.526 nan 4.350 nan 0.000 0.268 123 E C -1.781 174.841 176.600 0.038 0.000 0.885 123 E CA -2.308 54.234 56.400 0.236 0.000 0.767 123 E CB 3.880 33.640 29.700 0.101 0.000 1.220 123 E HN 0.030 8.587 8.360 0.329 0.000 0.427 124 K N 5.652 125.879 120.400 -0.288 0.000 2.484 124 K HA -0.326 nan 4.320 nan 0.000 0.280 124 K C 0.157 176.556 176.600 -0.336 0.000 1.013 124 K CA 1.522 57.350 56.287 -0.765 0.000 1.029 124 K CB 0.399 32.535 32.500 -0.606 0.000 0.902 124 K HN -0.157 8.034 8.250 -0.098 0.000 0.481 125 E N 6.879 126.895 120.200 -0.307 0.000 2.219 125 E HA -0.206 nan 4.350 nan 0.000 0.198 125 E C 0.436 176.983 176.600 -0.089 0.000 0.998 125 E CA 2.106 58.431 56.400 -0.125 0.000 0.818 125 E CB 0.271 29.921 29.700 -0.084 0.000 0.741 125 E HN 0.229 8.312 8.360 -0.462 0.000 0.477 126 G N -1.529 107.245 108.800 -0.045 0.000 2.544 126 G HA2 0.226 nan 3.960 nan 0.000 0.313 126 G HA3 0.226 nan 3.960 nan 0.000 0.313 126 G C -1.287 173.594 174.900 -0.031 0.000 1.316 126 G CA -0.345 44.732 45.100 -0.038 0.000 0.944 126 G HN -0.130 8.140 8.290 -0.034 0.000 0.489 127 T N 3.470 118.005 114.554 -0.031 0.000 2.859 127 T HA 0.176 nan 4.350 nan 0.000 0.281 127 T C 0.160 174.852 174.700 -0.012 0.000 1.005 127 T CA -0.562 61.526 62.100 -0.021 0.000 1.025 127 T CB 1.511 70.367 68.868 -0.021 0.000 0.977 127 T HN -0.185 8.034 8.240 -0.036 0.000 0.458 128 S N 3.272 118.967 115.700 -0.008 0.000 2.516 128 S HA 0.002 nan 4.470 nan 0.000 0.282 128 S C -0.552 174.047 174.600 -0.001 0.000 1.286 128 S CA 1.013 59.211 58.200 -0.004 0.000 1.066 128 S CB 0.481 63.679 63.200 -0.003 0.000 0.884 128 S HN 0.186 8.491 8.310 -0.009 0.000 0.491 129 R N 3.182 123.682 120.500 0.000 0.000 2.888 129 R HA 0.417 nan 4.340 nan 0.000 0.266 129 R C -1.286 175.016 176.300 0.004 0.000 1.020 129 R CA -1.157 54.944 56.100 0.003 0.000 0.963 129 R CB 2.112 32.414 30.300 0.005 0.000 1.197 129 R HN 0.040 8.310 8.270 -0.001 0.000 0.481 130 N N 0.601 119.304 118.700 0.005 0.000 2.524 130 N HA 0.095 nan 4.740 nan 0.000 0.283 130 N C 1.941 177.455 175.510 0.006 0.000 1.142 130 N CA -0.477 52.576 53.050 0.005 0.000 0.984 130 N CB 1.398 39.889 38.487 0.006 0.000 1.155 130 N HN -0.136 8.489 8.380 0.006 -0.242 0.467 131 V N 2.930 122.847 119.914 0.005 0.000 2.332 131 V HA -0.258 nan 4.120 nan 0.000 0.248 131 V C 0.674 176.772 176.094 0.007 0.000 1.055 131 V CA 2.466 64.769 62.300 0.006 0.000 1.038 131 V CB -0.185 31.641 31.823 0.005 0.000 0.651 131 V HN 0.389 8.582 8.190 0.005 0.000 0.450 132 K N -3.369 117.035 120.400 0.007 0.000 2.281 132 K HA -0.130 nan 4.320 nan 0.000 0.203 132 K C 0.750 177.355 176.600 0.009 0.000 1.046 132 K CA 0.793 57.085 56.287 0.008 0.000 0.938 132 K CB -0.737 31.768 32.500 0.007 0.000 0.737 132 K HN 0.126 8.370 8.250 0.006 0.009 0.458 133 E N -0.715 119.491 120.200 0.010 0.000 2.605 133 E HA -0.102 nan 4.350 nan 0.000 0.255 133 E C -0.613 175.995 176.600 0.013 0.000 1.369 133 E CA -0.348 56.059 56.400 0.012 0.000 1.017 133 E CB 0.739 30.446 29.700 0.012 0.000 1.086 133 E HN -0.669 7.542 8.360 0.009 0.155 0.605 134 A N -0.717 122.112 122.820 0.016 0.000 2.477 134 A HA 0.057 nan 4.320 nan 0.000 0.246 134 A C 1.459 179.052 177.584 0.015 0.000 1.078 134 A CA 0.020 52.067 52.037 0.017 0.000 0.770 134 A CB 0.380 19.393 19.000 0.021 0.000 1.011 134 A HN 0.376 8.536 8.150 0.017 0.000 0.494 135 Q N 1.795 121.604 119.800 0.014 0.000 2.012 135 Q HA -0.401 nan 4.340 nan 0.000 0.211 135 Q C -0.217 175.791 176.000 0.013 0.000 1.009 135 Q CA 2.468 58.278 55.803 0.012 0.000 0.866 135 Q CB 0.027 28.772 28.738 0.011 0.000 0.945 135 Q HN 0.600 8.879 8.270 0.014 0.000 0.414 136 D N -0.951 119.458 120.400 0.015 0.000 2.177 136 D HA 0.309 nan 4.640 nan 0.000 0.247 136 D C -2.150 174.163 176.300 0.021 0.000 1.063 136 D CA -2.243 51.767 54.000 0.017 0.000 0.867 136 D CB 0.446 41.257 40.800 0.018 0.000 1.168 136 D HN -0.429 7.951 8.370 0.017 0.000 0.445 137 P HA 0.018 nan 4.420 nan 0.000 0.267 137 P C 0.534 177.855 177.300 0.035 0.000 1.205 137 P CA -0.095 63.021 63.100 0.026 0.000 0.765 137 P CB 0.680 32.394 31.700 0.024 0.000 0.828 138 E N 3.176 123.399 120.200 0.037 0.000 2.333 138 E HA -0.350 nan 4.350 nan 0.000 0.198 138 E C -0.454 176.171 176.600 0.041 0.000 1.007 138 E CA 2.680 59.105 56.400 0.041 0.000 0.845 138 E CB -0.737 28.990 29.700 0.045 0.000 0.766 138 E HN 0.499 8.880 8.360 0.034 0.000 0.507 139 D N -5.541 114.892 120.400 0.055 0.000 2.670 139 D HA 0.167 nan 4.640 nan 0.000 0.255 139 D C 0.650 177.041 176.300 0.152 0.000 1.286 139 D CA -1.681 52.366 54.000 0.079 0.000 0.830 139 D CB -0.860 39.997 40.800 0.095 0.000 1.065 139 D HN -0.298 8.067 8.370 0.056 0.038 0.486 140 E N 1.419 121.678 120.200 0.098 0.000 2.038 140 E HA -0.200 nan 4.350 nan 0.000 0.195 140 E C -0.582 176.127 176.600 0.182 0.000 1.000 140 E CA 3.288 59.748 56.400 0.099 0.000 0.803 140 E CB 0.696 30.425 29.700 0.047 0.000 0.750 140 E HN -0.448 7.801 8.360 0.061 0.148 0.448 141 I N -3.239 117.399 120.570 0.114 0.000 2.460 141 I HA 0.243 nan 4.170 nan 0.000 0.298 141 I C -2.243 173.850 176.117 -0.040 0.000 0.989 141 I CA -1.019 60.336 61.300 0.090 0.000 1.173 141 I CB 2.251 40.240 38.000 -0.018 0.000 1.338 141 I HN 0.022 8.261 8.210 0.048 0.000 0.456 142 A N 6.804 129.574 122.820 -0.083 0.000 2.311 142 A HA 0.739 nan 4.320 nan 0.000 0.306 142 A C -2.780 174.647 177.584 -0.262 0.000 1.189 142 A CA -1.698 50.111 52.037 -0.380 0.000 0.791 142 A CB 1.795 20.261 19.000 -0.890 0.000 1.172 142 A HN 0.787 8.889 8.150 0.114 0.116 0.481 143 V N 3.673 123.327 119.914 -0.433 0.000 2.581 143 V HA 0.768 nan 4.120 nan 0.000 0.303 143 V C -2.311 173.641 176.094 -0.236 0.000 1.041 143 V CA -2.690 59.406 62.300 -0.339 0.000 0.907 143 V CB 3.142 34.553 31.823 -0.687 0.000 0.994 143 V HN -0.347 7.482 8.190 -0.602 0.000 0.442 144 L N 6.419 127.638 121.223 -0.008 0.000 2.296 144 L HA 0.723 nan 4.340 nan 0.000 0.286 144 L C -1.563 175.408 176.870 0.168 0.000 1.023 144 L CA -1.205 53.658 54.840 0.037 0.000 0.812 144 L CB 1.371 43.530 42.059 0.167 0.000 1.223 144 L HN 0.018 8.318 8.230 0.116 0.000 0.421 145 A N 3.683 126.558 122.820 0.091 0.000 2.330 145 A HA 0.817 nan 4.320 nan 0.000 0.327 145 A C -2.184 175.359 177.584 -0.069 0.000 1.155 145 A CA -1.730 50.461 52.037 0.256 0.000 0.803 145 A CB 2.871 22.128 19.000 0.427 0.000 1.208 145 A HN 0.907 9.039 8.150 -0.031 0.000 0.477 146 F N 1.280 121.365 119.950 0.225 0.000 2.540 146 F HA 0.387 nan 4.527 nan 0.000 0.317 146 F C -1.309 174.513 175.800 0.036 0.000 1.104 146 F CA -1.495 56.581 58.000 0.126 0.000 0.913 146 F CB 3.727 42.763 39.000 0.060 0.000 1.170 146 F HN 0.029 8.596 8.300 0.445 0.000 0.450 147 L N 1.897 123.171 121.223 0.084 0.000 2.343 147 L HA 0.691 nan 4.340 nan 0.000 0.275 147 L C -1.179 175.656 176.870 -0.059 0.000 1.056 147 L CA -0.483 54.285 54.840 -0.120 0.000 0.804 147 L CB 1.164 42.843 42.059 -0.633 0.000 1.203 147 L HN 0.241 8.519 8.230 0.081 0.000 0.440 148 V N 0.835 120.750 119.914 0.001 0.000 2.680 148 V HA 0.692 nan 4.120 nan 0.000 0.309 148 V C -1.802 174.360 176.094 0.113 0.000 1.052 148 V CA -1.692 60.613 62.300 0.009 0.000 0.908 148 V CB 1.679 33.459 31.823 -0.072 0.000 1.001 148 V HN 0.516 8.735 8.190 0.048 0.000 0.431 149 E N 2.329 122.584 120.200 0.091 0.000 2.408 149 E HA 0.390 nan 4.350 nan 0.000 0.275 149 E C -1.963 174.660 176.600 0.038 0.000 0.935 149 E CA -2.350 54.131 56.400 0.135 0.000 0.775 149 E CB 4.074 33.928 29.700 0.257 0.000 1.277 149 E HN 0.322 8.698 8.360 0.027 0.000 0.455 150 A N 0.679 123.510 122.820 0.019 0.000 2.366 150 A HA 0.205 nan 4.320 nan 0.000 0.250 150 A C 0.521 178.099 177.584 -0.010 0.000 1.099 150 A CA 0.778 52.798 52.037 -0.028 0.000 0.794 150 A CB 0.364 19.330 19.000 -0.057 0.000 1.056 150 A HN 0.283 8.455 8.150 0.037 0.000 0.499 151 T N -2.654 111.953 114.554 0.090 0.000 3.045 151 T HA 0.031 nan 4.350 nan 0.000 0.239 151 T C 0.961 175.797 174.700 0.226 0.000 1.008 151 T CA 0.327 62.516 62.100 0.149 0.000 1.143 151 T CB 0.158 69.078 68.868 0.086 0.000 0.894 151 T HN 0.425 8.706 8.240 0.068 0.000 0.451 152 Q N 1.593 121.467 119.800 0.123 0.000 2.373 152 Q HA 0.079 nan 4.340 nan 0.000 0.255 152 Q C -0.761 175.274 176.000 0.058 0.000 0.980 152 Q CA -0.398 55.442 55.803 0.062 0.000 0.882 152 Q CB 0.832 29.592 28.738 0.036 0.000 1.249 152 Q HN -0.088 8.237 8.270 0.093 0.000 0.438 153 V N 1.804 121.688 119.914 -0.050 0.000 2.488 153 V HA 0.027 nan 4.120 nan 0.000 0.277 153 V C -0.590 175.507 176.094 0.005 0.000 1.046 153 V CA -0.737 61.525 62.300 -0.063 0.000 0.986 153 V CB 0.468 32.199 31.823 -0.154 0.000 0.989 153 V HN 0.119 8.264 8.190 -0.075 0.000 0.475 154 N N 9.635 128.359 118.700 0.039 0.000 2.402 154 N HA 0.011 nan 4.740 nan 0.000 0.252 154 N C 0.809 176.370 175.510 0.085 0.000 1.118 154 N CA 0.032 53.118 53.050 0.060 0.000 0.945 154 N CB 0.409 38.927 38.487 0.053 0.000 1.147 154 N HN 0.368 9.164 8.380 0.054 -0.383 0.495 155 E N 6.725 126.959 120.200 0.056 0.000 2.153 155 E HA -0.229 nan 4.350 nan 0.000 0.194 155 E C 1.938 178.573 176.600 0.058 0.000 0.988 155 E CA 2.265 58.691 56.400 0.044 0.000 0.811 155 E CB -0.181 29.531 29.700 0.020 0.000 0.746 155 E HN 0.147 8.531 8.360 0.040 0.000 0.466 156 G N -0.640 108.206 108.800 0.077 0.000 2.448 156 G HA2 -0.175 nan 3.960 nan 0.000 0.219 156 G HA3 -0.175 nan 3.960 nan 0.000 0.219 156 G C 0.333 175.240 174.900 0.013 0.000 1.127 156 G CA 1.494 46.617 45.100 0.039 0.000 0.766 156 G HN -0.298 8.162 8.290 0.088 -0.117 0.552 157 F N -0.972 118.959 119.950 -0.031 0.000 2.698 157 F HA 0.193 nan 4.527 nan 0.000 0.295 157 F C 1.019 176.809 175.800 -0.016 0.000 1.124 157 F CA 1.162 59.150 58.000 -0.019 0.000 1.426 157 F CB 0.801 39.804 39.000 0.005 0.000 1.120 157 F HN -0.841 7.795 8.300 0.334 -0.136 0.583 158 Q N -0.581 119.294 119.800 0.126 0.000 2.062 158 Q HA -0.293 nan 4.340 nan 0.000 0.209 158 Q C -0.643 175.362 176.000 0.008 0.000 0.996 158 Q CA 5.179 61.013 55.803 0.053 0.000 0.859 158 Q CB -2.897 25.856 28.738 0.026 0.000 0.920 158 Q HN -0.580 7.610 8.270 0.127 0.156 0.415 159 P HA -0.213 nan 4.420 nan 0.000 0.216 159 P C 1.349 178.628 177.300 -0.036 0.000 1.153 159 P CA 2.970 66.057 63.100 -0.021 0.000 0.858 159 P CB -0.603 31.087 31.700 -0.016 0.000 0.789 160 L N -2.174 119.015 121.223 -0.056 0.000 2.027 160 L HA -0.257 nan 4.340 nan 0.000 0.206 160 L C 1.875 178.692 176.870 -0.089 0.000 1.074 160 L CA 3.069 57.872 54.840 -0.061 0.000 0.745 160 L CB -0.354 41.658 42.059 -0.079 0.000 0.898 160 L HN -0.646 7.541 8.230 -0.072 0.000 0.433 161 V N -1.448 118.421 119.914 -0.074 0.000 2.332 161 V HA -0.494 nan 4.120 nan 0.000 0.248 161 V C 3.076 179.059 176.094 -0.186 0.000 1.055 161 V CA 4.048 66.224 62.300 -0.206 0.000 1.038 161 V CB -1.042 30.721 31.823 -0.100 0.000 0.651 161 V HN -0.164 8.033 8.190 0.011 0.000 0.450 162 E N -0.810 119.329 120.200 -0.102 0.000 2.031 162 E HA -0.360 nan 4.350 nan 0.000 0.193 162 E C 2.173 178.722 176.600 -0.084 0.000 0.994 162 E CA 2.948 59.300 56.400 -0.080 0.000 0.800 162 E CB -0.583 29.088 29.700 -0.048 0.000 0.752 162 E HN 0.071 8.382 8.360 -0.070 0.007 0.447 163 A N -1.687 121.089 122.820 -0.073 0.000 2.042 163 A HA -0.244 nan 4.320 nan 0.000 0.222 163 A C 2.436 179.975 177.584 -0.074 0.000 1.167 163 A CA 2.712 54.715 52.037 -0.056 0.000 0.649 163 A CB -0.888 18.091 19.000 -0.034 0.000 0.809 163 A HN -0.267 7.844 8.150 -0.066 0.000 0.457 164 L N -3.028 118.114 121.223 -0.136 0.000 2.079 164 L HA -0.465 nan 4.340 nan 0.000 0.210 164 L C 2.330 179.146 176.870 -0.090 0.000 1.081 164 L CA 2.548 57.293 54.840 -0.157 0.000 0.752 164 L CB -0.673 41.191 42.059 -0.324 0.000 0.896 164 L HN -0.619 7.360 8.230 -0.174 0.147 0.433 165 S N 0.849 116.500 115.700 -0.080 0.000 2.402 165 S HA -0.301 nan 4.470 nan 0.000 0.233 165 S C 1.140 175.730 174.600 -0.016 0.000 1.030 165 S CA 3.216 61.391 58.200 -0.041 0.000 1.003 165 S CB -0.328 62.848 63.200 -0.040 0.000 0.813 165 S HN 0.052 8.284 8.310 -0.100 0.018 0.477 166 N N -1.015 117.674 118.700 -0.019 0.000 2.398 166 N HA 0.013 nan 4.740 nan 0.000 0.188 166 N C -0.477 175.035 175.510 0.004 0.000 1.122 166 N CA 0.827 53.873 53.050 -0.007 0.000 0.866 166 N CB 0.657 39.140 38.487 -0.008 0.000 0.970 166 N HN -0.569 7.658 8.380 -0.031 0.134 0.462 167 I N -7.013 113.563 120.570 0.010 0.000 2.864 167 I HA 0.553 nan 4.170 nan 0.000 0.328 167 I C -2.644 173.506 176.117 0.055 0.000 1.436 167 I CA -3.207 58.109 61.300 0.028 0.000 0.821 167 I CB 0.151 38.169 38.000 0.029 0.000 2.121 167 I HN -0.453 7.588 8.210 0.001 0.170 0.582 168 P HA -0.176 nan 4.420 nan 0.000 0.215 168 P C -0.525 176.879 177.300 0.174 0.000 1.157 168 P CA 1.712 64.915 63.100 0.172 0.000 0.868 168 P CB 0.246 32.037 31.700 0.152 0.000 0.788 169 K N -3.297 117.148 120.400 0.075 0.000 2.098 169 K HA 0.453 nan 4.320 nan 0.000 0.257 169 K C -2.146 174.482 176.600 0.047 0.000 0.999 169 K CA -2.113 54.205 56.287 0.050 0.000 0.924 169 K CB -0.497 32.002 32.500 -0.002 0.000 1.028 169 K HN -0.782 7.494 8.250 0.043 0.000 0.466 170 P HA -0.165 nan 4.420 nan 0.000 0.269 170 P C -0.780 176.527 177.300 0.011 0.000 1.215 170 P CA 0.877 63.986 63.100 0.015 0.000 0.780 170 P CB 0.199 31.891 31.700 -0.012 0.000 0.898 171 E N -4.375 115.833 120.200 0.013 0.000 3.975 171 E HA -0.527 nan 4.350 nan 0.000 0.342 171 E C 0.263 176.876 176.600 0.021 0.000 0.677 171 E CA 2.064 58.474 56.400 0.016 0.000 1.238 171 E CB -0.856 28.848 29.700 0.006 0.000 1.665 171 E HN 0.234 8.603 8.360 0.015 0.000 0.429 172 M N -0.418 119.197 119.600 0.025 0.000 2.228 172 M HA 0.046 nan 4.480 nan 0.000 0.326 172 M C -1.147 175.171 176.300 0.031 0.000 1.122 172 M CA 1.349 56.664 55.300 0.024 0.000 1.161 172 M CB 1.416 34.029 32.600 0.022 0.000 1.437 172 M HN -0.952 7.264 8.290 0.027 0.090 0.465 173 S N -1.278 114.438 115.700 0.026 0.000 2.638 173 S HA 0.703 nan 4.470 nan 0.000 0.274 173 S C -1.566 173.048 174.600 0.024 0.000 1.157 173 S CA -0.593 57.625 58.200 0.031 0.000 0.826 173 S CB 3.330 66.549 63.200 0.032 0.000 1.139 173 S HN -0.111 8.212 8.310 0.020 0.000 0.474 174 T N -0.474 114.096 114.554 0.028 0.000 2.658 174 T HA 0.279 nan 4.350 nan 0.000 0.305 174 T C -2.516 172.202 174.700 0.029 0.000 1.551 174 T CA 0.302 62.414 62.100 0.020 0.000 0.985 174 T CB 1.590 70.465 68.868 0.012 0.000 1.731 174 T HN 0.146 8.408 8.240 0.037 0.000 0.486 175 T N 4.075 118.641 114.554 0.021 0.000 2.815 175 T HA 0.619 nan 4.350 nan 0.000 0.289 175 T C -0.648 174.068 174.700 0.026 0.000 1.000 175 T CA -0.386 61.729 62.100 0.026 0.000 0.958 175 T CB 0.539 69.409 68.868 0.002 0.000 0.944 175 T HN 0.074 8.321 8.240 0.011 0.000 0.442 176 M N 3.828 123.462 119.600 0.056 0.000 2.247 176 M HA 0.317 nan 4.480 nan 0.000 0.326 176 M C -0.301 176.026 176.300 0.044 0.000 1.134 176 M CA -0.519 54.811 55.300 0.049 0.000 1.136 176 M CB 1.182 33.823 32.600 0.068 0.000 1.454 176 M HN 0.011 8.356 8.290 0.092 0.000 0.467 177 A N -0.845 121.989 122.820 0.024 0.000 2.492 177 A HA -0.139 nan 4.320 nan 0.000 0.236 177 A C 0.052 177.651 177.584 0.026 0.000 1.078 177 A CA -0.252 51.790 52.037 0.010 0.000 0.773 177 A CB 0.063 19.064 19.000 0.001 0.000 1.023 177 A HN 0.452 8.611 8.150 0.015 0.000 0.504 178 E N -0.354 119.840 120.200 -0.010 0.000 2.480 178 E HA -0.156 nan 4.350 nan 0.000 0.258 178 E C -0.872 175.749 176.600 0.035 0.000 0.984 178 E CA 0.851 57.236 56.400 -0.024 0.000 0.930 178 E CB -0.212 29.456 29.700 -0.055 0.000 0.936 178 E HN 0.256 8.603 8.360 -0.022 0.000 0.466 179 S N 4.689 120.457 115.700 0.114 0.000 2.588 179 S HA 0.450 nan 4.470 nan 0.000 0.269 179 S C -1.579 173.185 174.600 0.274 0.000 1.157 179 S CA -0.606 57.680 58.200 0.144 0.000 0.824 179 S CB 4.505 67.772 63.200 0.112 0.000 1.126 179 S HN 0.560 8.889 8.310 0.132 0.060 0.464 180 S N 0.149 115.938 115.700 0.149 0.000 2.532 180 S HA 0.517 nan 4.470 nan 0.000 0.301 180 S C 0.860 175.460 174.600 -0.000 0.000 1.083 180 S CA -1.884 56.411 58.200 0.159 0.000 1.025 180 S CB 2.274 65.526 63.200 0.086 0.000 1.056 180 S HN 0.123 8.754 8.310 0.062 -0.283 0.494 181 L N 2.510 123.678 121.223 -0.091 0.000 2.127 181 L HA -0.272 nan 4.340 nan 0.000 0.211 181 L C 1.761 178.522 176.870 -0.183 0.000 1.089 181 L CA 2.789 57.443 54.840 -0.310 0.000 0.757 181 L CB -0.284 41.420 42.059 -0.591 0.000 0.899 181 L HN 0.699 8.941 8.230 0.020 0.000 0.434 182 L N -1.998 119.185 121.223 -0.067 0.000 2.265 182 L HA -0.328 nan 4.340 nan 0.000 0.215 182 L C 0.881 177.676 176.870 -0.124 0.000 1.117 182 L CA 2.366 57.152 54.840 -0.091 0.000 0.782 182 L CB -0.628 41.408 42.059 -0.038 0.000 0.914 182 L HN 0.358 8.468 8.230 -0.016 0.111 0.441 183 D N -2.569 117.763 120.400 -0.114 0.000 2.264 183 D HA -0.086 nan 4.640 nan 0.000 0.208 183 D C 1.164 177.377 176.300 -0.145 0.000 0.966 183 D CA 2.185 56.121 54.000 -0.106 0.000 0.864 183 D CB 0.229 40.973 40.800 -0.094 0.000 0.933 183 D HN -0.257 7.895 8.370 -0.100 0.158 0.499 184 L N -2.968 118.105 121.223 -0.251 0.000 2.145 184 L HA -0.074 nan 4.340 nan 0.000 0.201 184 L C -0.110 176.658 176.870 -0.171 0.000 1.075 184 L CA 0.998 55.665 54.840 -0.289 0.000 0.773 184 L CB 1.081 42.819 42.059 -0.535 0.000 0.936 184 L HN -0.504 7.402 8.230 -0.266 0.164 0.451 185 L N -4.294 116.722 121.223 -0.346 0.000 2.472 185 L HA 0.152 nan 4.340 nan 0.000 0.260 185 L C -0.715 176.003 176.870 -0.253 0.000 1.209 185 L CA -1.247 53.301 54.840 -0.486 0.000 0.817 185 L CB -1.238 40.460 42.059 -0.602 0.000 1.106 185 L HN -1.022 7.008 8.230 -0.332 0.000 0.479 186 P HA -0.018 nan 4.420 nan 0.000 0.273 186 P C -0.016 177.236 177.300 -0.081 0.000 1.324 186 P CA 0.417 63.468 63.100 -0.081 0.000 0.728 186 P CB 0.261 31.952 31.700 -0.016 0.000 1.614 187 E N -1.432 118.789 120.200 0.035 0.000 4.021 187 E HA -0.352 nan 4.350 nan 0.000 0.204 187 E C 0.974 177.595 176.600 0.036 0.000 0.825 187 E CA 2.126 58.545 56.400 0.032 0.000 1.095 187 E CB -1.222 28.495 29.700 0.029 0.000 1.537 187 E HN 0.525 8.901 8.360 0.028 0.000 0.379 188 K N 2.054 122.485 120.400 0.051 0.000 3.006 188 K HA 0.018 nan 4.320 nan 0.000 0.265 188 K C -0.800 175.874 176.600 0.124 0.000 1.279 188 K CA -0.717 55.619 56.287 0.081 0.000 1.229 188 K CB -1.271 31.276 32.500 0.079 0.000 1.555 188 K HN 0.175 8.449 8.250 0.040 0.000 0.300 189 R N -3.388 117.189 120.500 0.129 0.000 3.385 189 R HA -0.448 nan 4.340 nan 0.000 0.368 189 R C -1.083 175.106 176.300 -0.185 0.000 0.508 189 R CA 1.570 57.635 56.100 -0.060 0.000 1.497 189 R CB -0.991 29.124 30.300 -0.309 0.000 1.814 189 R HN -0.000 8.308 8.270 0.064 0.000 0.356 190 H N -0.570 118.542 119.070 0.070 0.000 2.467 190 H HA 0.631 nan 4.556 nan 0.000 0.326 190 H C -1.103 174.136 175.328 -0.148 0.000 1.094 190 H CA -1.113 54.834 56.048 -0.167 0.000 1.253 190 H CB 1.119 30.784 29.762 -0.162 0.000 1.439 190 H HN -0.418 7.886 8.280 0.042 0.000 0.479 191 Y N -2.573 117.532 120.300 -0.326 0.000 2.677 191 Y HA 0.501 nan 4.550 nan 0.000 0.334 191 Y C -2.983 172.497 175.900 -0.701 0.000 1.196 191 Y CA -2.362 55.400 58.100 -0.563 0.000 1.059 191 Y CB 1.998 40.047 38.460 -0.684 0.000 1.315 191 Y HN 0.399 8.195 8.280 -0.808 0.000 0.455 192 F N -1.276 118.731 119.950 0.096 0.000 2.470 192 F HA 0.767 nan 4.527 nan 0.000 0.329 192 F C -1.045 174.849 175.800 0.157 0.000 1.072 192 F CA -1.324 56.724 58.000 0.079 0.000 0.989 192 F CB 2.907 41.923 39.000 0.026 0.000 1.193 192 F HN 0.616 8.839 8.300 0.051 0.108 0.481 193 R N 1.191 121.896 120.500 0.341 0.000 2.673 193 R HA 0.788 nan 4.340 nan 0.000 0.281 193 R C -2.719 173.782 176.300 0.335 0.000 0.991 193 R CA -1.819 54.438 56.100 0.263 0.000 0.896 193 R CB 3.629 34.048 30.300 0.199 0.000 1.201 193 R HN 0.692 9.164 8.270 0.338 0.000 0.457 194 Y N 0.008 120.389 120.300 0.135 0.000 2.638 194 Y HA 0.254 nan 4.550 nan 0.000 0.334 194 Y C -3.087 172.920 175.900 0.178 0.000 1.182 194 Y CA -1.253 56.920 58.100 0.123 0.000 1.102 194 Y CB 1.905 40.418 38.460 0.088 0.000 1.343 194 Y HN -0.098 8.220 8.280 0.063 0.000 0.463 195 L N 1.325 122.626 121.223 0.131 0.000 2.350 195 L HA 0.550 nan 4.340 nan 0.000 0.275 195 L C -0.128 176.847 176.870 0.175 0.000 1.099 195 L CA -0.420 54.463 54.840 0.072 0.000 0.808 195 L CB 0.790 42.910 42.059 0.102 0.000 1.149 195 L HN 0.727 9.117 8.230 0.268 0.000 0.442 196 G N 0.029 108.946 108.800 0.195 0.000 2.677 196 G HA2 0.536 nan 3.960 nan 0.000 0.283 196 G HA3 0.536 nan 3.960 nan 0.000 0.283 196 G C -2.837 172.251 174.900 0.315 0.000 1.221 196 G CA 0.471 45.763 45.100 0.319 0.000 0.851 196 G HN 0.761 9.140 8.290 0.149 0.000 0.504 197 S N -1.493 114.440 115.700 0.389 0.000 2.806 197 S HA 0.929 nan 4.470 nan 0.000 0.315 197 S C -0.333 174.516 174.600 0.415 0.000 1.127 197 S CA -2.003 56.372 58.200 0.292 0.000 0.918 197 S CB 2.954 66.262 63.200 0.180 0.000 1.240 197 S HN -0.276 8.272 8.310 0.397 0.000 0.552 198 L N -1.588 119.777 121.223 0.237 0.000 2.439 198 L HA 0.057 nan 4.340 nan 0.000 0.261 198 L C -0.348 176.669 176.870 0.244 0.000 1.153 198 L CA 0.170 55.149 54.840 0.233 0.000 0.808 198 L CB 1.057 43.168 42.059 0.086 0.000 1.126 198 L HN -0.272 8.048 8.230 0.150 0.000 0.460 199 T N -7.460 107.263 114.554 0.281 0.000 3.251 199 T HA 0.142 nan 4.350 nan 0.000 0.259 199 T C -1.033 173.789 174.700 0.202 0.000 0.998 199 T CA -1.114 61.129 62.100 0.237 0.000 0.905 199 T CB -0.462 68.538 68.868 0.220 0.000 1.067 199 T HN 0.170 8.613 8.240 0.339 0.000 0.569 200 T N -6.015 108.514 114.554 -0.042 0.000 2.853 200 T HA 0.508 nan 4.350 nan 0.000 0.311 200 T C -3.063 171.179 174.700 -0.763 0.000 1.307 200 T CA -2.683 59.042 62.100 -0.626 0.000 1.019 200 T CB 1.055 69.574 68.868 -0.583 0.000 1.264 200 T HN -0.759 7.383 8.240 -0.018 0.087 0.497 201 P HA 0.084 nan 4.420 nan 0.000 0.269 201 P C -0.322 176.671 177.300 -0.512 0.000 1.209 201 P CA 0.344 62.907 63.100 -0.895 0.000 0.776 201 P CB 0.611 31.565 31.700 -1.243 0.000 0.876 202 T N -4.463 109.927 114.554 -0.274 0.000 3.272 202 T HA 0.080 nan 4.350 nan 0.000 0.250 202 T C 0.596 175.221 174.700 -0.125 0.000 1.082 202 T CA -0.939 61.036 62.100 -0.207 0.000 0.968 202 T CB -1.460 67.340 68.868 -0.114 0.000 1.015 202 T HN 0.099 8.229 8.240 -0.183 0.000 0.563 203 c N -1.019 117.505 118.600 -0.127 0.000 4.235 203 c HA -0.468 nan 4.570 nan 0.000 0.301 203 c C -0.949 173.154 174.090 0.021 0.000 1.409 203 c CA -0.366 55.953 56.329 -0.016 0.000 2.024 203 c CB -2.844 39.688 42.510 0.038 0.000 1.286 203 c HN 0.198 8.132 8.230 -0.202 0.174 0.746 204 D N -0.072 120.332 120.400 0.007 0.000 2.458 204 D HA -0.090 nan 4.640 nan 0.000 0.243 204 D C -0.107 176.224 176.300 0.051 0.000 1.146 204 D CA 0.981 54.993 54.000 0.021 0.000 0.877 204 D CB 0.419 41.224 40.800 0.008 0.000 1.176 204 D HN -0.087 8.273 8.370 -0.018 0.000 0.461 205 E N 3.756 123.989 120.200 0.055 0.000 1.979 205 E HA 0.025 nan 4.350 nan 0.000 0.285 205 E C -0.916 175.720 176.600 0.059 0.000 1.188 205 E CA -0.150 56.295 56.400 0.075 0.000 1.214 205 E CB -1.705 28.038 29.700 0.073 0.000 1.210 205 E HN 0.472 8.858 8.360 0.044 0.000 0.477 206 K N -2.912 117.516 120.400 0.046 0.000 3.054 206 K HA 0.269 nan 4.320 nan 0.000 0.203 206 K C -1.914 174.685 176.600 -0.001 0.000 1.126 206 K CA -0.834 55.470 56.287 0.029 0.000 1.023 206 K CB 0.656 33.171 32.500 0.026 0.000 0.722 206 K HN -0.399 7.837 8.250 0.049 0.044 0.441 207 V N 0.831 120.733 119.914 -0.021 0.000 2.604 207 V HA 0.743 nan 4.120 nan 0.000 0.305 207 V C -1.925 174.062 176.094 -0.178 0.000 1.043 207 V CA -1.097 61.104 62.300 -0.164 0.000 0.888 207 V CB 3.146 34.775 31.823 -0.324 0.000 0.995 207 V HN -0.243 7.967 8.190 0.034 0.000 0.429 208 V N 5.574 125.329 119.914 -0.264 0.000 2.311 208 V HA 0.687 nan 4.120 nan 0.000 0.275 208 V C -1.586 174.300 176.094 -0.346 0.000 1.022 208 V CA -2.685 59.484 62.300 -0.219 0.000 0.830 208 V CB 1.396 33.120 31.823 -0.165 0.000 1.012 208 V HN 0.370 8.382 8.190 -0.297 0.000 0.452 209 W N 9.353 130.407 121.300 -0.410 0.000 2.237 209 W HA 0.333 nan 4.660 nan 0.000 0.335 209 W C -0.913 175.418 176.519 -0.314 0.000 1.230 209 W CA -0.768 56.325 57.345 -0.419 0.000 1.253 209 W CB 1.908 30.948 29.460 -0.699 0.000 1.129 209 W HN 0.581 8.647 8.180 -0.189 0.000 0.590 210 T N 2.764 117.307 114.554 -0.018 0.000 3.170 210 T HA 0.388 nan 4.350 nan 0.000 0.315 210 T C -2.250 172.292 174.700 -0.263 0.000 0.967 210 T CA 0.261 62.230 62.100 -0.218 0.000 1.024 210 T CB 1.196 69.774 68.868 -0.484 0.000 1.018 210 T HN 0.150 8.425 8.240 0.058 0.000 0.449 211 V N 6.214 126.021 119.914 -0.179 0.000 2.350 211 V HA 0.763 nan 4.120 nan 0.000 0.285 211 V C -0.816 175.193 176.094 -0.142 0.000 1.014 211 V CA -1.489 60.737 62.300 -0.123 0.000 0.831 211 V CB 0.997 32.801 31.823 -0.031 0.000 1.000 211 V HN 0.486 8.652 8.190 -0.039 0.000 0.433 212 F N 7.166 127.040 119.950 -0.127 0.000 2.418 212 F HA 0.140 nan 4.527 nan 0.000 0.341 212 F C -0.079 175.753 175.800 0.055 0.000 1.120 212 F CA 0.999 58.974 58.000 -0.042 0.000 1.232 212 F CB 0.678 39.570 39.000 -0.181 0.000 1.175 212 F HN -0.235 8.042 8.300 -0.039 0.000 0.569 213 R N 1.310 121.960 120.500 0.250 0.000 2.153 213 R HA -0.112 nan 4.340 nan 0.000 0.218 213 R C 0.190 176.598 176.300 0.180 0.000 1.072 213 R CA 1.168 57.414 56.100 0.244 0.000 0.990 213 R CB 0.638 31.065 30.300 0.211 0.000 0.889 213 R HN -0.179 8.227 8.270 0.226 0.000 0.452 214 E N -0.122 120.203 120.200 0.207 0.000 2.166 214 E HA 0.151 nan 4.350 nan 0.000 0.279 214 E C -1.807 174.872 176.600 0.132 0.000 1.095 214 E CA -2.577 53.921 56.400 0.163 0.000 0.888 214 E CB -0.206 29.595 29.700 0.169 0.000 1.041 214 E HN -0.062 8.432 8.360 0.272 0.029 0.414 215 P HA 0.150 nan 4.420 nan 0.000 0.275 215 P C -1.142 176.193 177.300 0.059 0.000 1.228 215 P CA -0.658 62.451 63.100 0.016 0.000 0.786 215 P CB 0.951 32.643 31.700 -0.014 0.000 0.927 216 I N 1.806 122.404 120.570 0.046 0.000 2.581 216 I HA 0.026 nan 4.170 nan 0.000 0.288 216 I C -0.703 175.392 176.117 -0.036 0.000 1.047 216 I CA 0.123 61.421 61.300 -0.003 0.000 1.374 216 I CB 1.067 39.038 38.000 -0.049 0.000 1.423 216 I HN 0.723 8.965 8.210 0.053 0.000 0.549 217 Q N 3.267 123.040 119.800 -0.045 0.000 2.312 217 Q HA 0.704 nan 4.340 nan 0.000 0.263 217 Q C -0.751 175.189 176.000 -0.101 0.000 0.995 217 Q CA -1.246 54.531 55.803 -0.043 0.000 0.853 217 Q CB 2.341 31.081 28.738 0.004 0.000 1.300 217 Q HN 0.060 8.309 8.270 -0.035 0.000 0.448 218 L N 1.412 122.570 121.223 -0.109 0.000 2.393 218 L HA 0.507 nan 4.340 nan 0.000 0.260 218 L C -1.576 175.284 176.870 -0.016 0.000 1.002 218 L CA -1.587 53.181 54.840 -0.119 0.000 0.818 218 L CB 4.250 46.155 42.059 -0.258 0.000 1.369 218 L HN 0.432 8.614 8.230 -0.079 0.000 0.412 219 H N 0.882 119.917 119.070 -0.059 0.000 2.707 219 H HA 0.008 nan 4.556 nan 0.000 0.359 219 H C 0.119 175.430 175.328 -0.028 0.000 1.113 219 H CA 1.205 57.235 56.048 -0.030 0.000 1.422 219 H CB 2.759 32.511 29.762 -0.018 0.000 1.443 219 H HN 0.104 8.797 8.280 0.122 -0.340 0.591 220 R N 5.809 126.024 120.500 -0.475 0.000 2.096 220 R HA -0.501 nan 4.340 nan 0.000 0.240 220 R C 1.812 178.041 176.300 -0.119 0.000 1.139 220 R CA 4.436 60.379 56.100 -0.262 0.000 0.952 220 R CB -0.031 30.100 30.300 -0.282 0.000 0.854 220 R HN 0.740 8.522 8.270 -0.815 0.000 0.436 221 E N -2.004 118.160 120.200 -0.062 0.000 2.118 221 E HA -0.387 nan 4.350 nan 0.000 0.195 221 E C 2.575 179.214 176.600 0.065 0.000 0.992 221 E CA 2.954 59.397 56.400 0.072 0.000 0.804 221 E CB -0.576 29.249 29.700 0.207 0.000 0.741 221 E HN -0.335 7.889 8.360 -0.228 0.000 0.458 222 Q N -1.336 118.522 119.800 0.097 0.000 2.084 222 Q HA -0.286 nan 4.340 nan 0.000 0.202 222 Q C 2.688 178.762 176.000 0.124 0.000 0.978 222 Q CA 2.666 58.518 55.803 0.081 0.000 0.844 222 Q CB -0.040 28.748 28.738 0.083 0.000 0.898 222 Q HN -0.531 7.700 8.270 0.143 0.124 0.426 223 I N -0.172 120.434 120.570 0.060 0.000 2.179 223 I HA -0.463 nan 4.170 nan 0.000 0.242 223 I C 2.022 178.192 176.117 0.088 0.000 1.088 223 I CA 3.672 64.999 61.300 0.045 0.000 1.357 223 I CB 0.044 38.019 38.000 -0.041 0.000 1.051 223 I HN -0.601 7.534 8.210 0.012 0.082 0.409 224 L N -2.499 118.743 121.223 0.033 0.000 2.265 224 L HA -0.390 nan 4.340 nan 0.000 0.215 224 L C 1.839 178.699 176.870 -0.015 0.000 1.117 224 L CA 2.431 57.280 54.840 0.015 0.000 0.782 224 L CB -0.941 41.117 42.059 -0.002 0.000 0.914 224 L HN -0.071 8.167 8.230 0.013 0.000 0.441 225 A N 0.461 123.254 122.820 -0.045 0.000 1.917 225 A HA -0.316 nan 4.320 nan 0.000 0.219 225 A C 1.485 178.877 177.584 -0.319 0.000 1.182 225 A CA 3.011 54.933 52.037 -0.192 0.000 0.633 225 A CB -1.007 17.820 19.000 -0.288 0.000 0.819 225 A HN -0.193 7.816 8.150 0.000 0.141 0.448 226 F N -2.553 117.174 119.950 -0.373 0.000 2.753 226 F HA -0.293 nan 4.527 nan 0.000 0.299 226 F C 0.867 176.476 175.800 -0.317 0.000 1.265 226 F CA 1.361 58.992 58.000 -0.615 0.000 1.453 226 F CB -1.550 36.583 39.000 -1.445 0.000 1.118 226 F HN -0.693 7.637 8.300 0.073 0.014 0.579 227 Q N -1.674 118.070 119.800 -0.093 0.000 1.948 227 Q HA -0.601 nan 4.340 nan 0.000 0.186 227 Q C 1.525 177.420 176.000 -0.175 0.000 0.901 227 Q CA 2.875 58.602 55.803 -0.127 0.000 1.397 227 Q CB -0.965 27.729 28.738 -0.073 0.000 1.729 227 Q HN 0.270 8.402 8.270 -0.079 0.091 0.554 228 K N -4.700 115.589 120.400 -0.184 0.000 2.380 228 K HA 0.027 nan 4.320 nan 0.000 0.198 228 K C -0.309 176.236 176.600 -0.092 0.000 1.070 228 K CA -0.298 55.920 56.287 -0.114 0.000 1.040 228 K CB 1.266 33.695 32.500 -0.118 0.000 0.903 228 K HN -0.387 7.748 8.250 -0.191 0.000 0.549 229 L N -0.251 120.860 121.223 -0.187 0.000 2.334 229 L HA 0.264 nan 4.340 nan 0.000 0.275 229 L C -1.118 175.591 176.870 -0.268 0.000 1.036 229 L CA -0.795 54.007 54.840 -0.064 0.000 0.807 229 L CB 1.870 43.976 42.059 0.078 0.000 1.231 229 L HN -0.780 7.326 8.230 -0.207 0.000 0.438 230 Y N -0.656 119.644 120.300 0.001 0.000 2.545 230 Y HA 0.153 nan 4.550 nan 0.000 0.348 230 Y C -1.051 174.843 175.900 -0.009 0.000 1.002 230 Y CA -0.566 57.536 58.100 0.004 0.000 1.039 230 Y CB 2.912 41.395 38.460 0.039 0.000 1.271 230 Y HN -0.051 8.390 8.280 0.269 0.000 0.467 231 Y N -1.088 119.323 120.300 0.185 0.000 2.365 231 Y HA -0.139 nan 4.550 nan 0.000 0.293 231 Y C -0.011 175.914 175.900 0.041 0.000 1.119 231 Y CA 2.411 60.556 58.100 0.076 0.000 1.203 231 Y CB 1.175 39.667 38.460 0.054 0.000 1.026 231 Y HN 0.604 9.104 8.280 0.367 0.000 0.549 232 D N -3.289 117.258 120.400 0.245 0.000 2.272 232 D HA 0.117 nan 4.640 nan 0.000 0.247 232 D C -0.276 176.061 176.300 0.061 0.000 0.990 232 D CA -1.707 52.363 54.000 0.117 0.000 0.931 232 D CB 1.712 42.570 40.800 0.097 0.000 1.195 232 D HN -0.716 7.842 8.370 0.312 0.000 0.477 237 Q N -1.539 118.148 119.800 -0.190 0.000 2.463 237 Q HA -0.323 nan 4.340 nan 0.000 0.299 237 Q C -0.145 175.738 176.000 -0.195 0.000 1.353 237 Q CA 1.006 56.500 55.803 -0.514 0.000 0.828 237 Q CB -1.398 26.861 28.738 -0.798 0.000 1.157 237 Q HN 0.132 8.131 8.270 -0.123 0.197 0.436 238 T N -7.850 106.751 114.554 0.079 0.000 2.969 238 T HA 0.142 nan 4.350 nan 0.000 0.250 238 T C -0.075 174.774 174.700 0.249 0.000 1.021 238 T CA 0.470 62.662 62.100 0.153 0.000 1.003 238 T CB 1.596 70.514 68.868 0.083 0.000 1.040 238 T HN -0.295 8.505 8.240 0.083 -0.511 0.492 239 V N 4.542 124.646 119.914 0.316 0.000 2.350 239 V HA 0.364 nan 4.120 nan 0.000 0.285 239 V C -0.886 175.392 176.094 0.306 0.000 1.014 239 V CA -1.822 60.653 62.300 0.291 0.000 0.831 239 V CB 0.539 32.523 31.823 0.267 0.000 1.000 239 V HN -0.186 8.545 8.190 0.330 -0.343 0.433 240 S N 5.999 121.777 115.700 0.130 0.000 2.568 240 S HA 0.093 nan 4.470 nan 0.000 0.282 240 S C -1.015 173.547 174.600 -0.063 0.000 1.338 240 S CA 1.098 59.238 58.200 -0.101 0.000 1.045 240 S CB 0.571 63.706 63.200 -0.109 0.000 0.873 240 S HN 0.413 8.801 8.310 0.130 0.000 0.516 241 M N 5.060 124.508 119.600 -0.253 0.000 2.135 241 M HA 0.088 nan 4.480 nan 0.000 0.345 241 M C -2.348 173.838 176.300 -0.191 0.000 1.340 241 M CA 0.114 55.052 55.300 -0.603 0.000 1.162 241 M CB 0.177 32.491 32.600 -0.476 0.000 1.570 241 M HN 0.226 8.277 8.290 -0.238 0.097 0.454 242 K N 1.376 121.630 120.400 -0.244 0.000 2.615 242 K HA 0.341 nan 4.320 nan 0.000 0.291 242 K C -1.193 175.286 176.600 -0.201 0.000 1.017 242 K CA -0.848 55.285 56.287 -0.257 0.000 0.882 242 K CB 3.000 35.521 32.500 0.034 0.000 1.522 242 K HN -0.184 8.004 8.250 -0.104 0.000 0.412 243 D N -1.894 118.344 120.400 -0.270 0.000 2.772 243 D HA -0.398 nan 4.640 nan 0.000 0.233 243 D C -0.709 175.406 176.300 -0.309 0.000 1.143 243 D CA 1.980 55.863 54.000 -0.194 0.000 0.700 243 D CB -1.746 39.014 40.800 -0.066 0.000 1.076 243 D HN 0.645 8.721 8.370 -0.320 0.102 0.430 244 N N -3.338 115.038 118.700 -0.541 0.000 3.303 244 N HA 0.040 nan 4.740 nan 0.000 0.304 244 N C -1.933 173.047 175.510 -0.885 0.000 1.302 244 N CA -0.997 51.442 53.050 -1.017 0.000 1.213 244 N CB -1.413 36.672 38.487 -0.671 0.000 1.481 244 N HN -0.394 7.591 8.380 -0.632 0.015 0.546 245 V N -5.249 114.309 119.914 -0.594 0.000 2.769 245 V HA 0.593 nan 4.120 nan 0.000 0.312 245 V C -1.940 174.175 176.094 0.035 0.000 1.061 245 V CA -2.635 59.539 62.300 -0.211 0.000 0.931 245 V CB 3.126 34.884 31.823 -0.108 0.000 1.010 245 V HN -0.476 7.341 8.190 -0.510 0.066 0.433 246 R N 5.901 126.460 120.500 0.098 0.000 2.297 246 R HA 0.421 nan 4.340 nan 0.000 0.308 246 R C -1.377 174.898 176.300 -0.042 0.000 1.029 246 R CA -2.326 53.822 56.100 0.080 0.000 0.929 246 R CB 1.270 31.625 30.300 0.092 0.000 1.046 246 R HN -0.013 8.541 8.270 0.001 -0.283 0.461 247 P HA 0.022 nan 4.420 nan 0.000 0.269 247 P C -0.963 176.281 177.300 -0.093 0.000 1.209 247 P CA -0.210 62.839 63.100 -0.084 0.000 0.776 247 P CB 0.619 32.252 31.700 -0.112 0.000 0.876 248 L N 0.111 121.294 121.223 -0.065 0.000 2.536 248 L HA -0.136 nan 4.340 nan 0.000 0.294 248 L C -0.367 176.443 176.870 -0.099 0.000 1.257 248 L CA 1.162 55.949 54.840 -0.089 0.000 0.850 248 L CB 0.390 42.418 42.059 -0.053 0.000 1.105 248 L HN -0.049 8.164 8.230 -0.029 0.000 0.517 249 Q N -0.654 119.078 119.800 -0.113 0.000 2.416 249 Q HA 0.208 nan 4.340 nan 0.000 0.279 249 Q C -1.300 174.646 176.000 -0.090 0.000 1.101 249 Q CA -2.190 53.558 55.803 -0.091 0.000 0.830 249 Q CB 2.225 30.915 28.738 -0.079 0.000 1.402 249 Q HN 0.154 8.339 8.270 -0.141 0.000 0.445 250 Q N 0.922 120.681 119.800 -0.069 0.000 2.288 250 Q HA 0.115 nan 4.340 nan 0.000 0.254 250 Q C 1.389 177.348 176.000 -0.069 0.000 0.932 250 Q CA 0.073 55.836 55.803 -0.066 0.000 0.902 250 Q CB 0.552 29.262 28.738 -0.047 0.000 1.203 250 Q HN 0.271 8.507 8.270 -0.057 0.000 0.415 251 L N 5.568 126.739 121.223 -0.087 0.000 2.027 251 L HA -0.245 nan 4.340 nan 0.000 0.206 251 L C 0.774 177.617 176.870 -0.045 0.000 1.074 251 L CA 2.033 56.817 54.840 -0.094 0.000 0.745 251 L CB 0.034 42.023 42.059 -0.116 0.000 0.898 251 L HN 0.431 8.606 8.230 -0.091 0.000 0.433 252 G N -2.950 105.828 108.800 -0.037 0.000 2.527 252 G HA2 -0.413 nan 3.960 nan 0.000 0.268 252 G HA3 -0.413 nan 3.960 nan 0.000 0.268 252 G C 0.354 175.247 174.900 -0.011 0.000 1.175 252 G CA 0.675 45.764 45.100 -0.018 0.000 0.962 252 G HN -0.294 7.968 8.290 -0.046 0.000 0.560 253 Q N 3.821 123.622 119.800 0.002 0.000 2.436 253 Q HA -0.096 nan 4.340 nan 0.000 0.209 253 Q C 0.591 176.599 176.000 0.014 0.000 0.965 253 Q CA 0.694 56.502 55.803 0.007 0.000 0.910 253 Q CB 0.353 29.099 28.738 0.013 0.000 0.980 253 Q HN 0.392 8.666 8.270 0.006 0.000 0.491 254 R N -0.715 119.796 120.500 0.018 0.000 2.679 254 R HA 0.029 nan 4.340 nan 0.000 0.269 254 R C -0.829 175.480 176.300 0.015 0.000 1.076 254 R CA 0.574 56.694 56.100 0.034 0.000 1.160 254 R CB 0.721 31.058 30.300 0.062 0.000 1.054 254 R HN -0.533 7.682 8.270 0.013 0.063 0.507 255 T N -2.914 111.661 114.554 0.036 0.000 2.907 255 T HA 0.180 nan 4.350 nan 0.000 0.292 255 T C -1.446 173.287 174.700 0.054 0.000 1.043 255 T CA -1.727 60.388 62.100 0.024 0.000 1.003 255 T CB 2.167 71.050 68.868 0.026 0.000 1.084 255 T HN -0.251 8.025 8.240 0.061 0.000 0.483 256 V N 2.405 122.343 119.914 0.039 0.000 2.581 256 V HA 0.673 nan 4.120 nan 0.000 0.303 256 V C -1.333 174.826 176.094 0.109 0.000 1.041 256 V CA -1.269 61.085 62.300 0.091 0.000 0.907 256 V CB 1.613 33.451 31.823 0.026 0.000 0.994 256 V HN 0.393 8.590 8.190 0.013 0.000 0.442 257 I N -0.858 119.798 120.570 0.143 0.000 2.957 257 I HA 1.030 nan 4.170 nan 0.000 0.310 257 I C -2.306 173.872 176.117 0.102 0.000 1.063 257 I CA -2.207 59.153 61.300 0.099 0.000 1.033 257 I CB 3.157 41.190 38.000 0.056 0.000 1.230 257 I HN 0.239 8.559 8.210 0.182 0.000 0.447 258 K N -1.697 118.696 120.400 -0.012 0.000 2.430 258 K HA 0.777 nan 4.320 nan 0.000 0.268 258 K C -1.665 174.749 176.600 -0.310 0.000 1.043 258 K CA -1.574 54.592 56.287 -0.202 0.000 0.899 258 K CB 3.624 35.982 32.500 -0.237 0.000 1.472 258 K HN 0.671 8.909 8.250 -0.021 0.000 0.451 259 S N 0.000 115.387 115.700 -0.522 0.000 2.498 259 S HA 0.000 nan 4.470 nan 0.000 0.327 259 S CA 0.000 57.933 58.200 -0.445 0.000 1.107 259 S CB 0.000 62.708 63.200 -0.821 0.000 0.593 259 S HN 0.000 7.895 8.310 -0.691 0.000 0.517