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 1jd2_1_E DATA FIRST_RESID 4 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSXXY QKKIIKCDEH MGLSLAGLAP DARVLSNYLR QQCNYSSLVF DATA SEQUENCE NRKLAVERAG HLLCDKAQKN TQSYGGRPYG VGLLIIGYDK SGAHLLEFQP DATA SEQUENCE SGNVTELYGT AIGARSQGAK TYLERTIXXD GNPDELIKAG VEAISQSLRD DATA SEQUENCE EXSNXXLSIA IVGKDTPFTI YDGEAVAKYI 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.737 175.800 -0.105 0.000 0.967 4 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 4 F CB 0.000 39.014 39.000 0.023 0.000 1.145 5 R N 0.821 121.200 120.500 -0.200 0.000 2.094 5 R HA -0.209 4.131 4.340 0.000 0.000 0.239 5 R C 1.328 177.480 176.300 -0.247 0.000 1.137 5 R CA 2.245 58.113 56.100 -0.387 0.000 0.943 5 R CB -0.832 29.234 30.300 -0.390 0.000 0.850 5 R HN 0.432 nan 8.270 nan 0.000 0.433 6 N N 0.091 118.709 118.700 -0.138 0.000 2.627 6 N HA -0.073 4.667 4.740 0.000 0.000 0.196 6 N C 0.026 175.442 175.510 -0.156 0.000 1.268 6 N CA 0.680 53.665 53.050 -0.108 0.000 0.904 6 N CB 0.063 38.516 38.487 -0.057 0.000 1.016 6 N HN 0.284 nan 8.380 nan 0.000 0.448 7 N N -1.952 116.582 118.700 -0.278 0.000 2.273 7 N HA 0.104 4.844 4.740 0.000 0.000 0.192 7 N C -0.264 174.894 175.510 -0.587 0.000 1.132 7 N CA 0.181 52.969 53.050 -0.437 0.000 0.887 7 N CB 0.459 38.599 38.487 -0.579 0.000 1.048 7 N HN 0.204 nan 8.380 nan 0.000 0.490 8 Y N -0.246 119.977 120.300 -0.128 0.000 2.563 8 Y HA 0.203 4.753 4.550 0.000 0.000 0.250 8 Y C 0.377 176.214 175.900 -0.105 0.000 1.126 8 Y CA -0.621 57.416 58.100 -0.105 0.000 1.231 8 Y CB 0.380 38.763 38.460 -0.129 0.000 1.288 8 Y HN 0.057 nan 8.280 nan 0.000 0.537 9 D N -1.243 119.108 120.400 -0.081 0.000 2.501 9 D HA 0.171 4.811 4.640 0.000 0.000 0.226 9 D C 1.687 177.925 176.300 -0.105 0.000 1.198 9 D CA 0.321 54.244 54.000 -0.129 0.000 0.830 9 D CB -0.172 40.464 40.800 -0.272 0.000 1.014 9 D HN 0.228 nan 8.370 nan 0.000 0.496 10 G N 0.176 108.946 108.800 -0.049 0.000 2.403 10 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 10 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 10 G C -0.111 174.766 174.900 -0.038 0.000 1.154 10 G CA 0.537 45.616 45.100 -0.036 0.000 0.784 10 G HN 0.457 nan 8.290 nan 0.000 0.538 11 D N -2.766 117.617 120.400 -0.028 0.000 2.583 11 D HA 0.393 5.033 4.640 0.000 0.000 0.248 11 D C 0.240 176.512 176.300 -0.047 0.000 1.209 11 D CA -0.579 53.398 54.000 -0.039 0.000 0.848 11 D CB 0.799 41.606 40.800 0.013 0.000 1.431 11 D HN -0.131 nan 8.370 nan 0.000 0.436 12 T N -1.053 113.459 114.554 -0.070 0.000 3.160 12 T HA -0.017 4.333 4.350 0.000 0.000 0.257 12 T C 1.236 175.872 174.700 -0.107 0.000 1.147 12 T CA 0.007 62.056 62.100 -0.085 0.000 1.064 12 T CB 0.053 68.867 68.868 -0.089 0.000 0.949 12 T HN 0.216 nan 8.240 nan 0.000 0.526 13 V N 1.772 121.643 119.914 -0.070 0.000 3.542 13 V HA 0.204 4.324 4.120 0.000 0.000 0.296 13 V C 0.076 176.103 176.094 -0.112 0.000 1.364 13 V CA 0.452 62.694 62.300 -0.096 0.000 1.118 13 V CB -0.303 31.525 31.823 0.009 0.000 0.972 13 V HN 0.398 nan 8.190 nan 0.000 0.430 14 T N 1.274 115.789 114.554 -0.065 0.000 2.792 14 T HA 0.472 4.822 4.350 0.000 0.000 0.280 14 T C -0.791 173.947 174.700 0.064 0.000 0.990 14 T CA -0.201 61.911 62.100 0.019 0.000 0.960 14 T CB 1.201 70.133 68.868 0.107 0.000 0.939 14 T HN 0.026 nan 8.240 nan 0.000 0.439 15 F N 2.774 122.735 119.950 0.018 0.000 2.377 15 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 15 F C 1.342 177.083 175.800 -0.097 0.000 1.094 15 F CA -1.362 56.617 58.000 -0.034 0.000 1.093 15 F CB 1.225 40.194 39.000 -0.051 0.000 1.214 15 F HN 0.605 nan 8.300 nan 0.000 0.518 16 S N 2.970 118.734 115.700 0.107 0.000 2.661 16 S HA 0.399 4.869 4.470 0.000 0.000 0.265 16 S C -2.101 172.305 174.600 -0.323 0.000 1.225 16 S CA -0.918 57.157 58.200 -0.209 0.000 0.986 16 S CB 1.285 64.504 63.200 0.032 0.000 1.008 16 S HN 0.379 nan 8.310 nan 0.000 0.565 17 P HA 0.130 nan 4.420 nan 0.000 0.235 17 P C 1.044 178.272 177.300 -0.120 0.000 1.177 17 P CA 0.678 63.641 63.100 -0.228 0.000 0.785 17 P CB -0.124 31.486 31.700 -0.151 0.000 0.885 18 T N -4.691 109.807 114.554 -0.093 0.000 3.067 18 T HA 0.275 4.625 4.350 0.000 0.000 0.257 18 T C 1.505 176.106 174.700 -0.165 0.000 1.105 18 T CA 0.620 62.678 62.100 -0.070 0.000 1.104 18 T CB -0.534 68.333 68.868 -0.002 0.000 0.925 18 T HN 0.172 nan 8.240 nan 0.000 0.498 19 G N 1.581 110.230 108.800 -0.251 0.000 2.135 19 G HA2 -0.170 3.790 3.960 0.000 0.000 0.183 19 G HA3 -0.170 3.790 3.960 0.000 0.000 0.183 19 G C 0.022 174.672 174.900 -0.417 0.000 1.004 19 G CA -0.552 44.266 45.100 -0.471 0.000 0.677 19 G HN 0.583 nan 8.290 nan 0.000 0.512 20 R N -1.056 119.298 120.500 -0.244 0.000 2.541 20 R HA 0.829 5.169 4.340 0.000 0.000 0.254 20 R C 0.127 176.379 176.300 -0.080 0.000 1.130 20 R CA -0.661 55.293 56.100 -0.244 0.000 1.152 20 R CB 0.844 30.863 30.300 -0.469 0.000 1.222 20 R HN 0.144 nan 8.270 nan 0.000 0.579 21 L N 2.127 123.256 121.223 -0.157 0.000 2.462 21 L HA 0.239 4.579 4.340 0.000 0.000 0.255 21 L C 0.032 176.774 176.870 -0.213 0.000 1.076 21 L CA -0.312 54.505 54.840 -0.038 0.000 0.920 21 L CB 0.826 42.907 42.059 0.037 0.000 1.214 21 L HN 0.641 nan 8.230 nan 0.000 0.472 22 F N 0.404 120.295 119.950 -0.099 0.000 2.065 22 F HA -0.289 4.238 4.527 0.000 0.000 0.298 22 F C 2.471 177.968 175.800 -0.506 0.000 1.112 22 F CA 1.627 59.461 58.000 -0.277 0.000 1.212 22 F CB -0.037 38.745 39.000 -0.363 0.000 0.975 22 F HN 0.548 nan 8.300 nan 0.000 0.476 23 Q N 0.171 119.799 119.800 -0.286 0.000 2.061 23 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 23 Q C 2.595 178.539 176.000 -0.093 0.000 0.984 23 Q CA 1.694 57.343 55.803 -0.257 0.000 0.846 23 Q CB -1.051 27.592 28.738 -0.158 0.000 0.902 23 Q HN 0.325 nan 8.270 nan 0.000 0.421 24 V N 1.448 121.317 119.914 -0.075 0.000 2.287 24 V HA -0.251 3.869 4.120 0.000 0.000 0.248 24 V C 2.207 178.300 176.094 -0.000 0.000 1.053 24 V CA 1.977 64.255 62.300 -0.036 0.000 1.027 24 V CB -0.607 31.188 31.823 -0.046 0.000 0.646 24 V HN 0.394 nan 8.190 nan 0.000 0.447 25 E N -0.780 119.412 120.200 -0.012 0.000 2.118 25 E HA -0.230 4.120 4.350 0.000 0.000 0.195 25 E C 2.223 178.969 176.600 0.243 0.000 0.992 25 E CA 1.591 58.027 56.400 0.059 0.000 0.804 25 E CB -0.216 29.467 29.700 -0.029 0.000 0.741 25 E HN 0.661 nan 8.360 nan 0.000 0.458 26 Y N 0.425 120.750 120.300 0.042 0.000 2.242 26 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 26 Y C 2.363 178.277 175.900 0.025 0.000 1.137 26 Y CA 0.421 58.554 58.100 0.054 0.000 1.181 26 Y CB -1.074 37.429 38.460 0.071 0.000 0.989 26 Y HN 0.014 nan 8.280 nan 0.000 0.527 27 A N 0.396 123.322 122.820 0.176 0.000 1.851 27 A HA -0.197 4.123 4.320 0.000 0.000 0.216 27 A C 2.186 179.809 177.584 0.065 0.000 1.195 27 A CA 1.899 53.991 52.037 0.091 0.000 0.622 27 A CB -1.206 17.822 19.000 0.047 0.000 0.831 27 A HN 0.326 nan 8.150 nan 0.000 0.444 28 L N -0.291 120.957 121.223 0.043 0.000 2.197 28 L HA -0.227 4.113 4.340 0.000 0.000 0.215 28 L C 2.347 179.235 176.870 0.030 0.000 1.095 28 L CA 2.182 57.032 54.840 0.017 0.000 0.764 28 L CB -0.790 41.268 42.059 -0.001 0.000 0.897 28 L HN 0.492 nan 8.230 nan 0.000 0.436 29 E N -0.483 119.746 120.200 0.049 0.000 2.150 29 E HA -0.127 4.223 4.350 0.000 0.000 0.193 29 E C 2.289 178.906 176.600 0.029 0.000 0.985 29 E CA 1.047 57.466 56.400 0.032 0.000 0.814 29 E CB -0.183 29.528 29.700 0.019 0.000 0.752 29 E HN 0.421 nan 8.360 nan 0.000 0.466 30 A N 0.284 123.128 122.820 0.039 0.000 1.978 30 A HA -0.170 4.150 4.320 0.000 0.000 0.220 30 A C 2.188 179.794 177.584 0.037 0.000 1.170 30 A CA 1.302 53.361 52.037 0.038 0.000 0.636 30 A CB -0.623 18.405 19.000 0.047 0.000 0.810 30 A HN 0.326 nan 8.150 nan 0.000 0.448 31 I N -0.944 119.647 120.570 0.036 0.000 2.202 31 I HA -0.244 3.926 4.170 0.000 0.000 0.242 31 I C 2.369 178.504 176.117 0.031 0.000 1.091 31 I CA 1.618 62.939 61.300 0.036 0.000 1.368 31 I CB -0.216 37.800 38.000 0.025 0.000 1.058 31 I HN 0.179 nan 8.210 nan 0.000 0.410 32 K N 0.177 120.592 120.400 0.025 0.000 2.280 32 K HA -0.202 4.118 4.320 0.000 0.000 0.202 32 K C 2.047 178.660 176.600 0.021 0.000 1.047 32 K CA 0.979 57.279 56.287 0.021 0.000 0.942 32 K CB -0.057 32.453 32.500 0.017 0.000 0.739 32 K HN 0.304 nan 8.250 nan 0.000 0.457 33 Q N -0.187 119.626 119.800 0.022 0.000 2.356 33 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 33 Q C 0.440 176.456 176.000 0.026 0.000 0.901 33 Q CA -0.078 55.738 55.803 0.020 0.000 0.938 33 Q CB 0.561 29.308 28.738 0.016 0.000 1.081 33 Q HN 0.272 nan 8.270 nan 0.000 0.517 34 G N 0.417 109.236 108.800 0.032 0.000 2.599 34 G HA2 0.150 4.110 3.960 0.000 0.000 0.264 34 G HA3 0.150 4.110 3.960 0.000 0.000 0.264 34 G C -0.225 174.699 174.900 0.040 0.000 1.200 34 G CA -0.311 44.812 45.100 0.038 0.000 0.896 34 G HN 0.181 nan 8.290 nan 0.000 0.536 35 S N -1.837 113.890 115.700 0.046 0.000 2.641 35 S HA 0.246 4.716 4.470 0.000 0.000 0.251 35 S C 0.272 174.899 174.600 0.044 0.000 1.332 35 S CA -0.134 58.095 58.200 0.048 0.000 0.968 35 S CB 0.879 64.116 63.200 0.060 0.000 0.987 35 S HN 0.859 nan 8.310 nan 0.000 0.587 36 V N 0.443 120.382 119.914 0.041 0.000 2.881 36 V HA 0.819 4.939 4.120 0.000 0.000 0.316 36 V C -0.148 175.967 176.094 0.035 0.000 1.070 36 V CA 0.119 62.441 62.300 0.037 0.000 0.976 36 V CB 2.025 33.866 31.823 0.029 0.000 1.038 36 V HN 1.039 nan 8.190 nan 0.000 0.446 37 T N 3.149 117.725 114.554 0.037 0.000 2.840 37 T HA 0.690 5.040 4.350 0.000 0.000 0.317 37 T C -1.853 172.869 174.700 0.038 0.000 1.401 37 T CA -0.248 61.873 62.100 0.035 0.000 1.028 37 T CB 1.592 70.486 68.868 0.044 0.000 1.317 37 T HN 0.756 nan 8.240 nan 0.000 0.495 38 V N 1.168 121.102 119.914 0.034 0.000 3.007 38 V HA 0.952 5.072 4.120 0.000 0.000 0.311 38 V C 0.465 176.586 176.094 0.046 0.000 1.120 38 V CA -0.572 61.754 62.300 0.043 0.000 0.980 38 V CB 2.102 33.949 31.823 0.040 0.000 1.033 38 V HN 1.198 nan 8.190 nan 0.000 0.429 39 G N 1.780 110.615 108.800 0.059 0.000 2.619 39 G HA2 0.917 4.877 3.960 0.000 0.000 0.296 39 G HA3 0.917 4.877 3.960 0.000 0.000 0.296 39 G C -1.450 173.496 174.900 0.076 0.000 1.334 39 G CA -0.691 44.448 45.100 0.064 0.000 0.934 39 G HN 1.359 nan 8.290 nan 0.000 0.476 40 L N -1.224 120.047 121.223 0.080 0.000 2.789 40 L HA 0.866 5.206 4.340 0.000 0.000 0.258 40 L C -1.171 175.759 176.870 0.099 0.000 0.966 40 L CA -1.423 53.474 54.840 0.095 0.000 0.916 40 L CB 2.128 44.240 42.059 0.089 0.000 1.475 40 L HN 0.874 nan 8.230 nan 0.000 0.418 41 R N 0.782 121.353 120.500 0.119 0.000 2.673 41 R HA 0.834 5.174 4.340 0.000 0.000 0.281 41 R C -0.611 175.767 176.300 0.130 0.000 0.991 41 R CA 0.012 56.185 56.100 0.121 0.000 0.896 41 R CB 2.061 32.422 30.300 0.101 0.000 1.201 41 R HN 0.946 nan 8.270 nan 0.000 0.457 42 S N 0.957 116.734 115.700 0.127 0.000 2.448 42 S HA 0.249 4.719 4.470 0.000 0.000 0.271 42 S C 0.253 174.927 174.600 0.122 0.000 1.145 42 S CA -0.744 57.525 58.200 0.115 0.000 1.022 42 S CB 0.527 63.792 63.200 0.108 0.000 1.202 42 S HN 0.735 nan 8.310 nan 0.000 0.479 43 N N 0.514 119.284 118.700 0.118 0.000 2.280 43 N HA 0.132 4.872 4.740 0.000 0.000 0.192 43 N C 0.922 176.525 175.510 0.156 0.000 1.109 43 N CA 1.074 54.187 53.050 0.106 0.000 0.855 43 N CB 0.430 38.967 38.487 0.083 0.000 0.974 43 N HN 0.857 nan 8.380 nan 0.000 0.482 44 T N -3.959 110.725 114.554 0.217 0.000 2.966 44 T HA 0.224 4.574 4.350 0.000 0.000 0.254 44 T C 0.214 175.033 174.700 0.197 0.000 0.961 44 T CA 0.116 62.380 62.100 0.273 0.000 0.915 44 T CB 0.603 69.660 68.868 0.315 0.000 1.186 44 T HN -0.044 nan 8.240 nan 0.000 0.505 45 H N 0.559 119.691 119.070 0.103 0.000 2.949 45 H HA 0.871 5.427 4.556 0.000 0.000 0.356 45 H C -0.969 174.416 175.328 0.094 0.000 1.212 45 H CA -0.484 55.612 56.048 0.080 0.000 1.136 45 H CB 1.958 31.741 29.762 0.034 0.000 1.869 45 H HN 0.456 nan 8.280 nan 0.000 0.556 46 A N 1.016 123.958 122.820 0.203 0.000 2.455 46 A HA 0.686 5.006 4.320 0.000 0.000 0.300 46 A C -1.379 176.262 177.584 0.095 0.000 1.040 46 A CA -0.568 51.553 52.037 0.140 0.000 0.697 46 A CB 0.999 20.083 19.000 0.140 0.000 1.265 46 A HN 0.373 nan 8.150 nan 0.000 0.407 47 V N 1.807 121.761 119.914 0.065 0.000 2.960 47 V HA 0.645 4.765 4.120 0.000 0.000 0.315 47 V C -0.427 175.673 176.094 0.009 0.000 1.087 47 V CA -0.678 61.631 62.300 0.016 0.000 0.982 47 V CB 1.939 33.759 31.823 -0.005 0.000 1.039 47 V HN 0.786 nan 8.190 nan 0.000 0.437 48 L N 2.820 124.025 121.223 -0.029 0.000 2.404 48 L HA 0.638 4.978 4.340 0.000 0.000 0.272 48 L C -1.307 175.542 176.870 -0.035 0.000 0.980 48 L CA -0.556 54.277 54.840 -0.012 0.000 0.836 48 L CB 2.107 44.168 42.059 0.004 0.000 1.238 48 L HN 0.456 nan 8.230 nan 0.000 0.408 49 V N 2.364 122.266 119.914 -0.021 0.000 2.448 49 V HA 0.820 4.941 4.120 0.000 0.000 0.295 49 V C -0.083 176.005 176.094 -0.009 0.000 1.025 49 V CA -0.545 61.734 62.300 -0.035 0.000 0.859 49 V CB 1.595 33.390 31.823 -0.046 0.000 0.988 49 V HN 0.809 nan 8.190 nan 0.000 0.431 50 A N 4.490 127.306 122.820 -0.007 0.000 2.398 50 A HA 0.809 5.129 4.320 0.000 0.000 0.301 50 A C -1.232 176.358 177.584 0.009 0.000 1.041 50 A CA -0.595 51.449 52.037 0.012 0.000 0.711 50 A CB 1.536 20.553 19.000 0.030 0.000 1.240 50 A HN 0.873 nan 8.150 nan 0.000 0.420 51 L N 2.094 123.326 121.223 0.016 0.000 2.319 51 L HA 0.416 4.756 4.340 0.000 0.000 0.280 51 L C 0.027 176.928 176.870 0.051 0.000 1.099 51 L CA 0.390 55.240 54.840 0.016 0.000 0.828 51 L CB 0.445 42.515 42.059 0.019 0.000 1.150 51 L HN 0.619 nan 8.230 nan 0.000 0.442 52 K N 5.444 125.883 120.400 0.064 0.000 2.183 52 K HA 0.394 4.714 4.320 0.000 0.000 0.274 52 K C -0.502 176.290 176.600 0.321 0.000 1.009 52 K CA -0.639 55.748 56.287 0.166 0.000 0.888 52 K CB 1.428 34.039 32.500 0.186 0.000 1.078 52 K HN 0.544 nan 8.250 nan 0.000 0.459 53 R N 2.446 123.080 120.500 0.223 0.000 2.428 53 R HA 0.138 4.478 4.340 0.000 0.000 0.294 53 R C -0.503 175.813 176.300 0.027 0.000 1.000 53 R CA -0.569 55.629 56.100 0.165 0.000 0.960 53 R CB 0.618 30.965 30.300 0.078 0.000 1.076 53 R HN 0.750 nan 8.270 nan 0.000 0.475 54 N N 2.519 121.134 118.700 -0.142 0.000 2.402 54 N HA 0.295 5.035 4.740 0.000 0.000 0.294 54 N C -0.463 174.942 175.510 -0.175 0.000 1.203 54 N CA -0.642 52.182 53.050 -0.377 0.000 0.838 54 N CB 1.787 39.761 38.487 -0.856 0.000 1.306 54 N HN 0.521 nan 8.380 nan 0.000 0.510 55 A N -0.373 122.355 122.820 -0.153 0.000 2.095 55 A HA 0.210 4.530 4.320 0.000 0.000 0.212 55 A C -0.004 177.534 177.584 -0.076 0.000 1.162 55 A CA 0.745 52.731 52.037 -0.084 0.000 0.753 55 A CB -0.157 18.805 19.000 -0.063 0.000 0.840 55 A HN 0.748 nan 8.150 nan 0.000 0.468 56 D N -2.423 117.912 120.400 -0.108 0.000 2.677 56 D HA 0.273 4.913 4.640 0.000 0.000 0.298 56 D C -0.882 175.356 176.300 -0.104 0.000 1.250 56 D CA -0.382 53.571 54.000 -0.078 0.000 0.888 56 D CB 0.798 41.565 40.800 -0.055 0.000 1.397 56 D HN -0.106 nan 8.370 nan 0.000 0.461 57 E N 0.102 120.271 120.200 -0.053 0.000 2.403 57 E HA 0.145 4.495 4.350 0.000 0.000 0.187 57 E C 0.422 177.007 176.600 -0.025 0.000 1.073 57 E CA 0.213 56.597 56.400 -0.027 0.000 0.888 57 E CB 0.083 29.790 29.700 0.011 0.000 1.035 57 E HN 0.066 nan 8.360 nan 0.000 0.471 58 L N -0.569 120.623 121.223 -0.052 0.000 3.069 58 L HA 0.256 4.596 4.340 0.000 0.000 0.271 58 L C 0.131 176.970 176.870 -0.052 0.000 1.201 58 L CA -0.098 54.722 54.840 -0.035 0.000 1.015 58 L CB 0.227 42.272 42.059 -0.023 0.000 1.371 58 L HN -0.022 nan 8.230 nan 0.000 0.574 59 S N -2.469 113.167 115.700 -0.108 0.000 2.751 59 S HA 0.789 5.259 4.470 0.000 0.000 0.310 59 S C 0.234 174.756 174.600 -0.130 0.000 1.128 59 S CA -0.106 58.027 58.200 -0.112 0.000 0.931 59 S CB 1.476 64.598 63.200 -0.130 0.000 1.177 59 S HN 0.161 nan 8.310 nan 0.000 0.530 64 Q N 4.406 124.270 119.800 0.106 0.000 3.251 64 Q HA -0.115 4.225 4.340 0.000 0.000 0.380 64 Q C 0.005 176.061 176.000 0.094 0.000 1.047 64 Q CA 0.505 56.355 55.803 0.080 0.000 1.231 64 Q CB 0.519 29.289 28.738 0.053 0.000 1.012 64 Q HN 0.639 nan 8.270 nan 0.000 0.438 65 K N 3.967 124.415 120.400 0.080 0.000 2.472 65 K HA -0.038 4.282 4.320 0.000 0.000 0.280 65 K C -0.156 176.485 176.600 0.068 0.000 1.028 65 K CA 0.358 56.689 56.287 0.074 0.000 1.045 65 K CB 0.688 33.226 32.500 0.064 0.000 0.902 65 K HN 0.407 nan 8.250 nan 0.000 0.478 66 K N 3.163 123.604 120.400 0.068 0.000 2.387 66 K HA 0.239 4.559 4.320 0.000 0.000 0.203 66 K C -0.097 176.545 176.600 0.069 0.000 1.030 66 K CA -0.054 56.273 56.287 0.066 0.000 1.099 66 K CB 0.229 32.767 32.500 0.065 0.000 0.863 66 K HN 0.612 nan 8.250 nan 0.000 0.529 67 I N 1.590 122.206 120.570 0.076 0.000 2.545 67 I HA 0.431 4.601 4.170 0.000 0.000 0.292 67 I C -0.572 175.618 176.117 0.121 0.000 1.040 67 I CA -0.999 60.365 61.300 0.106 0.000 1.068 67 I CB 1.952 40.014 38.000 0.104 0.000 1.251 67 I HN -0.190 nan 8.210 nan 0.000 0.424 68 I N 5.064 125.713 120.570 0.131 0.000 2.499 68 I HA 0.321 4.491 4.170 0.000 0.000 0.288 68 I C -0.286 175.823 176.117 -0.013 0.000 1.048 68 I CA -0.784 60.557 61.300 0.068 0.000 1.062 68 I CB 2.181 40.185 38.000 0.007 0.000 1.238 68 I HN 0.512 nan 8.210 nan 0.000 0.426 69 K N 4.470 124.841 120.400 -0.048 0.000 2.339 69 K HA 0.267 4.587 4.320 0.000 0.000 0.286 69 K C 0.087 176.468 176.600 -0.365 0.000 1.050 69 K CA -0.312 55.734 56.287 -0.402 0.000 0.956 69 K CB 1.131 33.576 32.500 -0.093 0.000 0.990 69 K HN 0.810 nan 8.250 nan 0.000 0.475 70 C N 3.114 122.100 119.300 -0.523 0.000 2.611 70 C HA 0.255 4.715 4.460 0.000 0.000 0.282 70 C C 0.304 175.139 174.990 -0.258 0.000 1.321 70 C CA -0.049 58.774 59.018 -0.325 0.000 1.747 70 C CB -0.440 27.104 27.740 -0.325 0.000 2.124 70 C HN 0.926 nan 8.230 nan 0.000 0.531 71 D N -1.541 118.676 120.400 -0.305 0.000 2.764 71 D HA 0.069 4.709 4.640 0.000 0.000 0.293 71 D C -0.021 176.208 176.300 -0.118 0.000 1.287 71 D CA -0.308 53.607 54.000 -0.141 0.000 0.768 71 D CB 0.604 41.372 40.800 -0.053 0.000 1.288 71 D HN -0.175 nan 8.370 nan 0.000 0.426 72 E N -0.393 119.821 120.200 0.022 0.000 2.331 72 E HA -0.177 4.173 4.350 0.000 0.000 0.199 72 E C 0.939 177.628 176.600 0.149 0.000 1.008 72 E CA 1.181 57.626 56.400 0.075 0.000 0.843 72 E CB -0.284 29.464 29.700 0.080 0.000 0.761 72 E HN 0.566 nan 8.360 nan 0.000 0.507 73 H N -2.463 116.598 119.070 -0.014 0.000 2.923 73 H HA 0.503 5.059 4.556 0.000 0.000 0.268 73 H C 0.392 175.732 175.328 0.019 0.000 1.148 73 H CA -0.355 55.718 56.048 0.042 0.000 1.146 73 H CB 0.474 30.268 29.762 0.054 0.000 1.607 73 H HN -0.098 nan 8.280 nan 0.000 0.566 74 M N 0.674 119.987 119.600 -0.479 0.000 2.471 74 M HA 0.556 5.036 4.480 0.000 0.000 0.284 74 M C -1.754 174.135 176.300 -0.684 0.000 1.203 74 M CA -0.407 54.601 55.300 -0.487 0.000 0.915 74 M CB 2.365 34.579 32.600 -0.643 0.000 1.734 74 M HN 0.412 nan 8.290 nan 0.000 0.485 75 G N 3.034 111.556 108.800 -0.463 0.000 2.608 75 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 75 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 75 G C -2.235 172.665 174.900 0.000 0.000 1.425 75 G CA -0.733 44.045 45.100 -0.536 0.000 0.787 75 G HN 1.054 nan 8.290 nan 0.000 0.484 76 L N -1.796 119.462 121.223 0.058 0.000 2.502 76 L HA 0.986 5.326 4.340 0.000 0.000 0.253 76 L C -0.745 176.190 176.870 0.108 0.000 1.070 76 L CA -0.933 53.953 54.840 0.078 0.000 0.871 76 L CB 1.807 43.861 42.059 -0.007 0.000 1.487 76 L HN 0.914 nan 8.230 nan 0.000 0.408 77 S N 1.236 116.987 115.700 0.085 0.000 2.526 77 S HA 0.760 5.230 4.470 0.000 0.000 0.293 77 S C -0.669 173.977 174.600 0.076 0.000 1.092 77 S CA -0.780 57.469 58.200 0.081 0.000 0.980 77 S CB 1.685 64.930 63.200 0.075 0.000 1.048 77 S HN 0.832 nan 8.310 nan 0.000 0.483 78 L N -0.021 121.246 121.223 0.073 0.000 2.331 78 L HA 1.038 5.378 4.340 0.000 0.000 0.275 78 L C -0.366 176.552 176.870 0.080 0.000 1.022 78 L CA -1.072 53.816 54.840 0.080 0.000 0.812 78 L CB 1.345 43.447 42.059 0.071 0.000 1.257 78 L HN 0.890 nan 8.230 nan 0.000 0.435 79 A N 1.797 124.670 122.820 0.089 0.000 2.522 79 A HA 0.883 5.203 4.320 0.000 0.000 0.285 79 A C 0.236 177.864 177.584 0.074 0.000 1.198 79 A CA 0.276 52.358 52.037 0.075 0.000 0.742 79 A CB 0.278 19.319 19.000 0.069 0.000 1.176 79 A HN 1.718 nan 8.150 nan 0.000 0.444 80 G N 0.625 109.465 108.800 0.067 0.000 2.253 80 G HA2 0.048 4.008 3.960 0.000 0.000 0.190 80 G HA3 0.048 4.008 3.960 0.000 0.000 0.190 80 G C -0.595 174.343 174.900 0.063 0.000 1.274 80 G CA -0.480 44.657 45.100 0.063 0.000 1.275 80 G HN 1.060 nan 8.290 nan 0.000 0.518 81 L N 2.132 123.397 121.223 0.070 0.000 2.597 81 L HA 0.392 4.732 4.340 0.000 0.000 0.271 81 L C 2.183 179.097 176.870 0.073 0.000 1.157 81 L CA 0.465 55.344 54.840 0.066 0.000 0.928 81 L CB 0.912 43.012 42.059 0.069 0.000 1.216 81 L HN 0.942 nan 8.230 nan 0.000 0.481 82 A N 6.240 129.095 122.820 0.059 0.000 1.883 82 A HA -0.097 4.223 4.320 0.000 0.000 0.217 82 A C -0.364 177.256 177.584 0.060 0.000 1.186 82 A CA 1.311 53.383 52.037 0.057 0.000 0.624 82 A CB -1.326 17.702 19.000 0.046 0.000 0.822 82 A HN 0.655 nan 8.150 nan 0.000 0.444 83 P HA -0.162 nan 4.420 nan 0.000 0.214 83 P C 0.432 177.783 177.300 0.084 0.000 1.163 83 P CA 1.653 64.788 63.100 0.058 0.000 0.889 83 P CB -0.198 31.530 31.700 0.047 0.000 0.790 84 D N -1.028 119.441 120.400 0.114 0.000 2.228 84 D HA -0.149 4.491 4.640 0.000 0.000 0.203 84 D C 1.898 178.287 176.300 0.149 0.000 0.988 84 D CA 1.493 55.611 54.000 0.196 0.000 0.864 84 D CB -0.801 40.158 40.800 0.265 0.000 0.928 84 D HN 0.128 nan 8.370 nan 0.000 0.469 85 A N 0.503 123.383 122.820 0.100 0.000 1.872 85 A HA -0.146 4.174 4.320 0.000 0.000 0.214 85 A C 2.166 179.769 177.584 0.030 0.000 1.187 85 A CA 1.407 53.479 52.037 0.058 0.000 0.614 85 A CB -0.448 18.588 19.000 0.060 0.000 0.826 85 A HN 0.113 nan 8.150 nan 0.000 0.442 86 R N -0.331 120.194 120.500 0.042 0.000 2.082 86 R HA -0.137 4.203 4.340 0.000 0.000 0.234 86 R C 2.016 178.333 176.300 0.028 0.000 1.136 86 R CA 2.049 58.167 56.100 0.030 0.000 0.935 86 R CB -0.635 29.686 30.300 0.036 0.000 0.842 86 R HN 0.264 nan 8.270 nan 0.000 0.430 87 V N 1.371 121.317 119.914 0.054 0.000 2.250 87 V HA -0.310 3.810 4.120 0.000 0.000 0.250 87 V C 2.371 178.475 176.094 0.016 0.000 1.060 87 V CA 2.117 64.456 62.300 0.064 0.000 1.030 87 V CB -0.418 31.487 31.823 0.137 0.000 0.643 87 V HN 0.382 nan 8.190 nan 0.000 0.445 88 L N 0.397 121.591 121.223 -0.049 0.000 2.217 88 L HA -0.111 4.229 4.340 0.000 0.000 0.211 88 L C 2.648 179.460 176.870 -0.096 0.000 1.107 88 L CA 1.546 56.292 54.840 -0.157 0.000 0.783 88 L CB -0.526 41.337 42.059 -0.326 0.000 0.919 88 L HN 0.569 nan 8.230 nan 0.000 0.442 89 S N -0.971 114.689 115.700 -0.068 0.000 2.387 89 S HA -0.185 4.285 4.470 0.000 0.000 0.226 89 S C 1.777 176.347 174.600 -0.051 0.000 1.026 89 S CA 1.005 59.161 58.200 -0.074 0.000 0.972 89 S CB -0.544 62.620 63.200 -0.061 0.000 0.814 89 S HN 0.436 nan 8.310 nan 0.000 0.477 90 N N 0.591 119.282 118.700 -0.014 0.000 2.007 90 N HA -0.246 4.494 4.740 0.000 0.000 0.197 90 N C 1.693 177.206 175.510 0.005 0.000 1.050 90 N CA 2.005 55.054 53.050 -0.001 0.000 0.856 90 N CB -0.533 37.970 38.487 0.028 0.000 1.050 90 N HN 0.595 nan 8.380 nan 0.000 0.423 91 Y N 1.288 121.536 120.300 -0.087 0.000 2.096 91 Y HA -0.274 4.276 4.550 0.000 0.000 0.278 91 Y C 2.462 178.297 175.900 -0.109 0.000 1.192 91 Y CA 1.578 59.619 58.100 -0.098 0.000 1.143 91 Y CB -0.453 37.929 38.460 -0.130 0.000 0.963 91 Y HN 0.138 nan 8.280 nan 0.000 0.505 92 L N 0.571 121.728 121.223 -0.109 0.000 2.046 92 L HA -0.180 4.160 4.340 0.000 0.000 0.208 92 L C 2.462 179.208 176.870 -0.206 0.000 1.077 92 L CA 1.677 56.395 54.840 -0.203 0.000 0.747 92 L CB -0.575 41.392 42.059 -0.154 0.000 0.896 92 L HN 0.134 nan 8.230 nan 0.000 0.432 93 R N -1.118 119.292 120.500 -0.150 0.000 2.083 93 R HA -0.202 4.138 4.340 0.000 0.000 0.237 93 R C 2.246 178.475 176.300 -0.118 0.000 1.137 93 R CA 1.935 57.961 56.100 -0.122 0.000 0.951 93 R CB -0.423 29.825 30.300 -0.087 0.000 0.851 93 R HN 0.546 nan 8.270 nan 0.000 0.434 94 Q N 0.195 119.908 119.800 -0.145 0.000 1.993 94 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 94 Q C 2.127 178.021 176.000 -0.176 0.000 0.984 94 Q CA 1.144 56.865 55.803 -0.137 0.000 0.837 94 Q CB -0.058 28.589 28.738 -0.152 0.000 0.902 94 Q HN 0.286 nan 8.270 nan 0.000 0.423 95 Q N -0.249 119.326 119.800 -0.375 0.000 2.443 95 Q HA -0.148 4.192 4.340 0.000 0.000 0.213 95 Q C 1.941 177.861 176.000 -0.133 0.000 0.982 95 Q CA 0.798 56.398 55.803 -0.339 0.000 0.894 95 Q CB -0.336 28.077 28.738 -0.543 0.000 0.947 95 Q HN 0.436 nan 8.270 nan 0.000 0.480 96 C N 0.058 119.295 119.300 -0.106 0.000 2.505 96 C HA 0.008 4.468 4.460 0.000 0.000 0.279 96 C C 2.531 177.539 174.990 0.031 0.000 1.316 96 C CA 0.074 59.075 59.018 -0.028 0.000 1.720 96 C CB -0.950 26.757 27.740 -0.056 0.000 2.050 96 C HN 0.622 nan 8.230 nan 0.000 0.493 97 N N -0.682 118.029 118.700 0.019 0.000 2.043 97 N HA -0.223 4.517 4.740 0.000 0.000 0.193 97 N C 1.769 177.333 175.510 0.090 0.000 1.037 97 N CA 1.561 54.633 53.050 0.038 0.000 0.851 97 N CB -0.299 38.202 38.487 0.023 0.000 1.027 97 N HN 0.641 nan 8.380 nan 0.000 0.422 98 Y N 1.361 121.647 120.300 -0.024 0.000 2.114 98 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 98 Y C 2.925 178.875 175.900 0.083 0.000 1.165 98 Y CA 2.018 60.128 58.100 0.016 0.000 1.148 98 Y CB -0.603 37.855 38.460 -0.002 0.000 0.972 98 Y HN 0.018 nan 8.280 nan 0.000 0.504 99 S N -1.020 114.861 115.700 0.301 0.000 2.353 99 S HA -0.225 4.245 4.470 0.000 0.000 0.222 99 S C 2.269 176.962 174.600 0.155 0.000 1.035 99 S CA 1.641 59.988 58.200 0.244 0.000 1.025 99 S CB -0.681 62.590 63.200 0.118 0.000 0.902 99 S HN 0.589 nan 8.310 nan 0.000 0.440 100 S N 1.526 117.273 115.700 0.078 0.000 2.351 100 S HA -0.043 4.427 4.470 0.000 0.000 0.220 100 S C 1.809 176.409 174.600 0.001 0.000 1.035 100 S CA 1.558 59.778 58.200 0.033 0.000 1.031 100 S CB -0.679 62.530 63.200 0.014 0.000 0.928 100 S HN 0.435 nan 8.310 nan 0.000 0.433 101 L N 0.970 122.174 121.223 -0.031 0.000 1.944 101 L HA -0.157 4.183 4.340 0.000 0.000 0.218 101 L C 2.405 179.180 176.870 -0.158 0.000 1.075 101 L CA 1.383 56.167 54.840 -0.093 0.000 0.767 101 L CB -1.067 40.922 42.059 -0.117 0.000 0.890 101 L HN 0.206 nan 8.230 nan 0.000 0.434 102 V N -1.296 118.463 119.914 -0.259 0.000 2.358 102 V HA -0.235 3.885 4.120 0.000 0.000 0.246 102 V C 1.629 177.435 176.094 -0.480 0.000 1.047 102 V CA 1.799 63.832 62.300 -0.444 0.000 1.035 102 V CB -0.456 30.936 31.823 -0.717 0.000 0.658 102 V HN 0.297 nan 8.190 nan 0.000 0.452 103 F N -0.980 118.898 119.950 -0.119 0.000 2.688 103 F HA 0.373 4.900 4.527 0.000 0.000 0.310 103 F C 1.195 176.963 175.800 -0.053 0.000 1.098 103 F CA -0.263 57.698 58.000 -0.065 0.000 1.228 103 F CB -0.582 38.400 39.000 -0.030 0.000 1.042 103 F HN 0.129 nan 8.300 nan 0.000 0.557 104 N N 2.040 120.783 118.700 0.071 0.000 2.710 104 N HA -0.270 4.470 4.740 0.000 0.000 0.249 104 N C 0.099 175.632 175.510 0.037 0.000 1.059 104 N CA 0.222 53.289 53.050 0.028 0.000 0.720 104 N CB -0.319 38.169 38.487 0.002 0.000 0.983 104 N HN 0.400 nan 8.380 nan 0.000 0.544 105 R N 1.086 121.622 120.500 0.060 0.000 2.561 105 R HA 0.277 4.617 4.340 0.000 0.000 0.297 105 R C -0.895 175.383 176.300 -0.036 0.000 0.969 105 R CA -0.651 55.457 56.100 0.013 0.000 0.879 105 R CB 1.003 31.323 30.300 0.033 0.000 1.178 105 R HN 0.037 nan 8.270 nan 0.000 0.445 106 K N 3.800 124.126 120.400 -0.123 0.000 2.312 106 K HA 0.092 4.412 4.320 0.000 0.000 0.287 106 K C -0.108 176.413 176.600 -0.131 0.000 1.062 106 K CA -0.520 55.608 56.287 -0.264 0.000 0.934 106 K CB 0.755 32.887 32.500 -0.613 0.000 1.027 106 K HN 0.335 nan 8.250 nan 0.000 0.478 107 L N 3.043 124.295 121.223 0.048 0.000 2.543 107 L HA -0.026 4.314 4.340 0.000 0.000 0.285 107 L C -0.302 176.634 176.870 0.110 0.000 1.236 107 L CA 0.685 55.569 54.840 0.074 0.000 0.871 107 L CB 0.269 42.371 42.059 0.072 0.000 1.121 107 L HN 0.733 nan 8.230 nan 0.000 0.501 108 A N 4.912 127.722 122.820 -0.017 0.000 2.309 108 A HA 0.397 4.717 4.320 0.000 0.000 0.290 108 A C 1.206 178.694 177.584 -0.160 0.000 1.206 108 A CA -0.307 51.681 52.037 -0.082 0.000 0.850 108 A CB 0.555 19.486 19.000 -0.115 0.000 1.118 108 A HN 0.803 nan 8.150 nan 0.000 0.523 109 V N 2.551 122.331 119.914 -0.223 0.000 2.278 109 V HA -0.322 3.798 4.120 0.000 0.000 0.251 109 V C 2.550 178.445 176.094 -0.332 0.000 1.062 109 V CA 2.689 64.823 62.300 -0.277 0.000 1.038 109 V CB -0.823 30.809 31.823 -0.318 0.000 0.646 109 V HN 1.116 nan 8.190 nan 0.000 0.447 110 E N -0.032 119.912 120.200 -0.427 0.000 2.160 110 E HA -0.293 4.057 4.350 0.000 0.000 0.195 110 E C 2.351 178.543 176.600 -0.680 0.000 0.991 110 E CA 1.686 57.798 56.400 -0.479 0.000 0.810 110 E CB -0.130 29.352 29.700 -0.364 0.000 0.742 110 E HN 0.547 nan 8.360 nan 0.000 0.466 111 R N -0.365 119.914 120.500 -0.369 0.000 2.100 111 R HA 0.046 4.386 4.340 0.000 0.000 0.220 111 R C 2.287 178.486 176.300 -0.168 0.000 1.091 111 R CA 0.970 56.951 56.100 -0.199 0.000 0.986 111 R CB -0.198 30.069 30.300 -0.055 0.000 0.888 111 R HN 0.216 nan 8.270 nan 0.000 0.444 112 A N 0.451 123.161 122.820 -0.185 0.000 1.892 112 A HA -0.151 4.169 4.320 0.000 0.000 0.218 112 A C 2.255 179.758 177.584 -0.135 0.000 1.188 112 A CA 1.996 53.943 52.037 -0.149 0.000 0.631 112 A CB -1.399 17.498 19.000 -0.172 0.000 0.822 112 A HN 0.565 nan 8.150 nan 0.000 0.447 113 G N -1.211 107.473 108.800 -0.192 0.000 2.453 113 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 113 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 113 G C 1.384 176.269 174.900 -0.026 0.000 1.201 113 G CA 1.117 46.141 45.100 -0.126 0.000 0.784 113 G HN 0.638 nan 8.290 nan 0.000 0.545 114 H N 0.460 119.518 119.070 -0.021 0.000 2.466 114 H HA -0.055 4.501 4.556 0.000 0.000 0.297 114 H C 2.599 177.928 175.328 0.000 0.000 1.113 114 H CA 1.159 57.200 56.048 -0.011 0.000 1.273 114 H CB -0.404 29.342 29.762 -0.026 0.000 1.371 114 H HN 0.307 nan 8.280 nan 0.000 0.528 115 L N -0.577 120.715 121.223 0.116 0.000 2.102 115 L HA -0.067 4.273 4.340 0.000 0.000 0.202 115 L C 2.610 179.521 176.870 0.069 0.000 1.076 115 L CA 0.394 55.308 54.840 0.124 0.000 0.761 115 L CB -0.352 41.803 42.059 0.159 0.000 0.921 115 L HN 0.124 nan 8.230 nan 0.000 0.444 116 L N -0.612 120.605 121.223 -0.009 0.000 2.012 116 L HA -0.322 4.018 4.340 0.000 0.000 0.210 116 L C 2.968 179.830 176.870 -0.014 0.000 1.073 116 L CA 1.451 56.190 54.840 -0.167 0.000 0.748 116 L CB -0.668 41.156 42.059 -0.391 0.000 0.891 116 L HN 0.529 nan 8.230 nan 0.000 0.431 117 C N 0.853 120.221 119.300 0.113 0.000 2.359 117 C HA -0.260 4.200 4.460 0.000 0.000 0.279 117 C C 2.520 177.564 174.990 0.090 0.000 1.191 117 C CA 1.715 60.836 59.018 0.172 0.000 1.764 117 C CB -0.880 26.950 27.740 0.149 0.000 2.026 117 C HN 0.577 nan 8.230 nan 0.000 0.442 118 D N 0.221 120.652 120.400 0.052 0.000 2.203 118 D HA -0.173 4.467 4.640 0.000 0.000 0.199 118 D C 2.169 178.451 176.300 -0.031 0.000 0.997 118 D CA 1.504 55.513 54.000 0.015 0.000 0.863 118 D CB -0.543 40.265 40.800 0.013 0.000 0.928 118 D HN 0.695 nan 8.370 nan 0.000 0.458 119 K N 0.449 120.788 120.400 -0.102 0.000 1.984 119 K HA -0.074 4.246 4.320 0.000 0.000 0.209 119 K C 2.112 178.667 176.600 -0.074 0.000 1.046 119 K CA 1.207 57.362 56.287 -0.222 0.000 0.934 119 K CB -0.089 32.093 32.500 -0.528 0.000 0.717 119 K HN 0.030 nan 8.250 nan 0.000 0.438 120 A N 1.577 124.394 122.820 -0.005 0.000 1.917 120 A HA -0.260 4.060 4.320 0.000 0.000 0.219 120 A C 2.162 179.843 177.584 0.163 0.000 1.182 120 A CA 1.735 53.882 52.037 0.184 0.000 0.633 120 A CB -0.787 18.388 19.000 0.293 0.000 0.819 120 A HN 0.485 nan 8.150 nan 0.000 0.448 121 Q N 0.348 120.201 119.800 0.088 0.000 2.014 121 Q HA -0.257 4.083 4.340 0.000 0.000 0.207 121 Q C 1.900 177.922 176.000 0.037 0.000 0.993 121 Q CA 2.440 58.273 55.803 0.051 0.000 0.850 121 Q CB -0.376 28.381 28.738 0.032 0.000 0.916 121 Q HN 0.723 nan 8.270 nan 0.000 0.417 122 K N 0.246 120.663 120.400 0.029 0.000 2.293 122 K HA -0.118 4.202 4.320 0.000 0.000 0.204 122 K C 1.454 178.067 176.600 0.022 0.000 1.045 122 K CA 1.161 57.458 56.287 0.015 0.000 0.933 122 K CB -0.126 32.376 32.500 0.003 0.000 0.736 122 K HN 0.263 nan 8.250 nan 0.000 0.463 123 N N 0.609 119.346 118.700 0.061 0.000 2.313 123 N HA -0.022 4.718 4.740 0.000 0.000 0.207 123 N C 0.365 175.869 175.510 -0.009 0.000 1.141 123 N CA 0.808 53.874 53.050 0.027 0.000 0.830 123 N CB 0.771 39.302 38.487 0.073 0.000 1.008 123 N HN 0.282 nan 8.380 nan 0.000 0.481 124 T N -3.933 110.615 114.554 -0.010 0.000 3.332 124 T HA 0.145 4.495 4.350 0.000 0.000 0.304 124 T C 0.657 175.317 174.700 -0.067 0.000 0.971 124 T CA -0.361 61.716 62.100 -0.037 0.000 0.954 124 T CB 0.358 69.214 68.868 -0.019 0.000 1.175 124 T HN 0.014 nan 8.240 nan 0.000 0.519 125 Q N 0.428 120.195 119.800 -0.056 0.000 2.081 125 Q HA 0.410 4.751 4.340 0.000 0.000 0.220 125 Q C -0.809 175.164 176.000 -0.046 0.000 0.775 125 Q CA -0.161 55.597 55.803 -0.074 0.000 0.983 125 Q CB 1.091 29.794 28.738 -0.058 0.000 1.188 125 Q HN 0.391 nan 8.270 nan 0.000 0.458 126 S N 0.306 115.989 115.700 -0.027 0.000 2.500 126 S HA 0.308 4.778 4.470 0.000 0.000 0.301 126 S C -1.184 173.436 174.600 0.033 0.000 1.092 126 S CA -0.583 57.622 58.200 0.009 0.000 1.030 126 S CB 0.928 64.131 63.200 0.005 0.000 1.031 126 S HN 0.318 nan 8.310 nan 0.000 0.483 127 Y N 2.335 122.601 120.300 -0.057 0.000 2.683 127 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 127 Y C 1.460 177.331 175.900 -0.048 0.000 1.245 127 Y CA 1.760 59.829 58.100 -0.052 0.000 1.485 127 Y CB -0.021 38.413 38.460 -0.043 0.000 1.328 127 Y HN 0.981 nan 8.280 nan 0.000 0.603 128 G N 2.602 110.947 108.800 -0.759 0.000 2.377 128 G HA2 -0.329 3.631 3.960 0.000 0.000 0.250 128 G HA3 -0.329 3.631 3.960 0.000 0.000 0.250 128 G C 0.807 175.539 174.900 -0.280 0.000 1.039 128 G CA 0.508 45.272 45.100 -0.559 0.000 0.625 128 G HN 1.314 nan 8.290 nan 0.000 0.526 129 G N 0.053 108.738 108.800 -0.192 0.000 2.527 129 G HA2 0.561 4.521 3.960 0.000 0.000 0.279 129 G HA3 0.561 4.521 3.960 0.000 0.000 0.279 129 G C 0.261 175.059 174.900 -0.170 0.000 1.374 129 G CA 0.696 45.703 45.100 -0.156 0.000 1.053 129 G HN 1.687 nan 8.290 nan 0.000 0.539 130 R N -1.237 119.152 120.500 -0.184 0.000 2.868 130 R HA 0.312 4.652 4.340 0.000 0.000 0.262 130 R C -3.327 172.836 176.300 -0.229 0.000 1.163 130 R CA -1.148 54.847 56.100 -0.175 0.000 1.105 130 R CB 0.824 31.027 30.300 -0.162 0.000 1.270 130 R HN 0.320 nan 8.270 nan 0.000 0.437 131 P HA -0.084 nan 4.420 nan 0.000 0.269 131 P C -0.972 176.233 177.300 -0.159 0.000 1.205 131 P CA 0.163 63.202 63.100 -0.103 0.000 0.780 131 P CB 0.236 31.921 31.700 -0.026 0.000 0.858 132 Y N -0.146 120.172 120.300 0.030 0.000 2.346 132 Y HA 0.390 4.940 4.550 0.000 0.000 0.330 132 Y C 1.673 177.603 175.900 0.049 0.000 1.178 132 Y CA 0.547 58.683 58.100 0.060 0.000 1.331 132 Y CB 0.358 38.899 38.460 0.135 0.000 1.253 132 Y HN 0.364 nan 8.280 nan 0.000 0.529 133 G N 2.189 111.085 108.800 0.161 0.000 4.477 133 G HA2 0.475 4.435 3.960 0.000 0.000 0.319 133 G HA3 0.475 4.435 3.960 0.000 0.000 0.319 133 G C -1.528 173.447 174.900 0.126 0.000 1.391 133 G CA -0.296 44.869 45.100 0.109 0.000 1.261 133 G HN 0.553 nan 8.290 nan 0.000 0.556 134 V N 0.266 120.274 119.914 0.156 0.000 3.108 134 V HA 0.829 4.949 4.120 0.000 0.000 0.287 134 V C -0.196 176.000 176.094 0.171 0.000 1.436 134 V CA -0.055 62.336 62.300 0.152 0.000 1.001 134 V CB 1.938 33.863 31.823 0.169 0.000 1.141 134 V HN 0.712 nan 8.190 nan 0.000 0.443 135 G N 4.102 112.983 108.800 0.134 0.000 2.441 135 G HA2 0.806 4.766 3.960 0.000 0.000 0.334 135 G HA3 0.806 4.766 3.960 0.000 0.000 0.334 135 G C -1.534 173.501 174.900 0.224 0.000 1.161 135 G CA -0.754 44.425 45.100 0.131 0.000 0.935 135 G HN 0.910 nan 8.290 nan 0.000 0.488 136 L N 0.012 121.418 121.223 0.305 0.000 2.472 136 L HA 0.484 4.824 4.340 0.000 0.000 0.260 136 L C -0.901 176.073 176.870 0.173 0.000 0.963 136 L CA -0.670 54.308 54.840 0.230 0.000 0.829 136 L CB 2.509 44.693 42.059 0.209 0.000 1.348 136 L HN 0.252 nan 8.230 nan 0.000 0.408 137 L N 3.836 125.125 121.223 0.109 0.000 2.333 137 L HA 0.638 4.978 4.340 0.000 0.000 0.280 137 L C -0.931 175.981 176.870 0.070 0.000 1.004 137 L CA -0.422 54.472 54.840 0.090 0.000 0.820 137 L CB 2.021 44.129 42.059 0.081 0.000 1.247 137 L HN 0.421 nan 8.230 nan 0.000 0.416 138 I N 4.504 125.106 120.570 0.053 0.000 2.509 138 I HA 0.563 4.733 4.170 0.000 0.000 0.293 138 I C -0.270 175.878 176.117 0.052 0.000 1.020 138 I CA -0.556 60.761 61.300 0.028 0.000 1.088 138 I CB 2.076 40.057 38.000 -0.033 0.000 1.267 138 I HN 0.467 nan 8.210 nan 0.000 0.430 139 I N 1.245 121.863 120.570 0.081 0.000 2.934 139 I HA 1.077 5.247 4.170 0.000 0.000 0.306 139 I C -0.352 175.826 176.117 0.103 0.000 1.110 139 I CA -0.560 60.810 61.300 0.116 0.000 1.019 139 I CB 2.478 40.572 38.000 0.156 0.000 1.227 139 I HN 0.673 nan 8.210 nan 0.000 0.434 140 G N 2.215 111.093 108.800 0.130 0.000 2.556 140 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 140 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 140 G C -2.697 172.340 174.900 0.229 0.000 1.516 140 G CA -0.608 44.561 45.100 0.115 0.000 0.824 140 G HN 0.740 nan 8.290 nan 0.000 0.535 141 Y N 2.175 122.565 120.300 0.149 0.000 2.328 141 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 141 Y C -0.183 175.839 175.900 0.203 0.000 0.966 141 Y CA -0.379 57.807 58.100 0.144 0.000 1.136 141 Y CB 1.460 39.961 38.460 0.068 0.000 1.170 141 Y HN 0.861 nan 8.280 nan 0.000 0.470 142 D N 2.416 122.710 120.400 -0.176 0.000 2.808 142 D HA 0.283 4.923 4.640 0.000 0.000 0.249 142 D C 0.319 176.493 176.300 -0.211 0.000 1.151 142 D CA -0.512 53.443 54.000 -0.075 0.000 1.089 142 D CB 0.730 41.537 40.800 0.012 0.000 1.295 142 D HN 0.370 nan 8.370 nan 0.000 0.631 143 K N -0.583 119.754 120.400 -0.106 0.000 2.097 143 K HA -0.022 4.298 4.320 0.000 0.000 0.205 143 K C 1.585 178.127 176.600 -0.096 0.000 1.050 143 K CA 1.530 57.764 56.287 -0.087 0.000 0.938 143 K CB -0.176 32.293 32.500 -0.052 0.000 0.718 143 K HN 0.451 nan 8.250 nan 0.000 0.442 144 S N -0.360 115.301 115.700 -0.064 0.000 2.634 144 S HA 0.292 4.762 4.470 0.000 0.000 0.221 144 S C 0.741 175.293 174.600 -0.080 0.000 0.952 144 S CA -0.040 58.145 58.200 -0.026 0.000 0.930 144 S CB 0.254 63.483 63.200 0.049 0.000 0.780 144 S HN 0.450 nan 8.310 nan 0.000 0.498 145 G N 0.750 109.394 108.800 -0.261 0.000 2.378 145 G HA2 0.326 4.286 3.960 0.000 0.000 0.198 145 G HA3 0.326 4.286 3.960 0.000 0.000 0.198 145 G C -0.294 174.309 174.900 -0.496 0.000 1.223 145 G CA -0.489 44.348 45.100 -0.438 0.000 1.088 145 G HN 1.150 nan 8.290 nan 0.000 0.530 146 A N -0.258 122.365 122.820 -0.328 0.000 2.286 146 A HA 0.871 5.191 4.320 0.000 0.000 0.286 146 A C 0.034 177.380 177.584 -0.396 0.000 1.097 146 A CA 0.092 52.056 52.037 -0.122 0.000 0.821 146 A CB 0.674 19.713 19.000 0.065 0.000 1.076 146 A HN 1.177 nan 8.150 nan 0.000 0.490 147 H N -1.046 118.032 119.070 0.014 0.000 2.981 147 H HA 0.619 5.175 4.556 0.000 0.000 0.327 147 H C -1.959 173.376 175.328 0.010 0.000 1.342 147 H CA -0.515 55.523 56.048 -0.016 0.000 1.123 147 H CB 1.714 31.447 29.762 -0.050 0.000 1.851 147 H HN 0.649 nan 8.280 nan 0.000 0.531 148 L N 1.799 123.105 121.223 0.139 0.000 2.565 148 L HA 0.427 4.767 4.340 0.000 0.000 0.261 148 L C -2.148 174.758 176.870 0.060 0.000 0.932 148 L CA -0.394 54.499 54.840 0.087 0.000 0.878 148 L CB 1.604 43.709 42.059 0.076 0.000 1.333 148 L HN 0.361 nan 8.230 nan 0.000 0.409 149 L N 3.356 124.608 121.223 0.049 0.000 2.370 149 L HA 0.659 4.999 4.340 0.000 0.000 0.266 149 L C -0.514 176.395 176.870 0.066 0.000 1.002 149 L CA -0.236 54.627 54.840 0.038 0.000 0.818 149 L CB 2.024 44.087 42.059 0.007 0.000 1.325 149 L HN 0.727 nan 8.230 nan 0.000 0.418 150 E N 1.921 122.166 120.200 0.076 0.000 2.176 150 E HA 0.357 4.707 4.350 0.000 0.000 0.267 150 E C -1.882 174.805 176.600 0.145 0.000 0.893 150 E CA -0.580 55.878 56.400 0.097 0.000 0.761 150 E CB 1.398 31.134 29.700 0.061 0.000 1.133 150 E HN 0.394 nan 8.360 nan 0.000 0.409 151 F N 4.411 124.362 119.950 0.001 0.000 2.449 151 F HA 0.372 4.899 4.527 0.000 0.000 0.342 151 F C -1.046 174.758 175.800 0.006 0.000 1.127 151 F CA -0.560 57.438 58.000 -0.004 0.000 0.975 151 F CB 1.322 40.311 39.000 -0.018 0.000 1.146 151 F HN 0.314 nan 8.300 nan 0.000 0.444 152 Q N 7.658 127.071 119.800 -0.645 0.000 2.331 152 Q HA 0.295 4.635 4.340 0.000 0.000 0.267 152 Q C -2.109 173.389 176.000 -0.836 0.000 1.006 152 Q CA -2.120 53.339 55.803 -0.575 0.000 0.818 152 Q CB 1.826 30.414 28.738 -0.250 0.000 1.276 152 Q HN 0.445 nan 8.270 nan 0.000 0.450 153 P HA -0.276 nan 4.420 nan 0.000 0.219 153 P C 1.299 178.484 177.300 -0.191 0.000 1.149 153 P CA 1.962 64.841 63.100 -0.367 0.000 0.835 153 P CB 0.291 31.929 31.700 -0.103 0.000 0.778 154 S N -2.062 113.528 115.700 -0.183 0.000 2.402 154 S HA -0.088 4.382 4.470 0.000 0.000 0.233 154 S C 1.793 176.354 174.600 -0.065 0.000 1.030 154 S CA 1.520 59.664 58.200 -0.094 0.000 1.003 154 S CB -1.285 61.864 63.200 -0.084 0.000 0.813 154 S HN 0.324 nan 8.310 nan 0.000 0.477 155 G N 0.465 109.198 108.800 -0.111 0.000 2.227 155 G HA2 -0.137 3.823 3.960 0.000 0.000 0.168 155 G HA3 -0.137 3.823 3.960 0.000 0.000 0.168 155 G C -0.367 174.532 174.900 -0.001 0.000 1.006 155 G CA -0.283 44.809 45.100 -0.012 0.000 0.684 155 G HN 0.450 nan 8.290 nan 0.000 0.489 156 N N 0.574 119.236 118.700 -0.064 0.000 2.444 156 N HA 0.506 5.246 4.740 0.000 0.000 0.271 156 N C -0.649 174.860 175.510 -0.002 0.000 1.069 156 N CA 0.142 53.178 53.050 -0.024 0.000 0.965 156 N CB 2.177 40.640 38.487 -0.040 0.000 1.092 156 N HN 0.070 nan 8.380 nan 0.000 0.476 157 V N 2.312 122.264 119.914 0.063 0.000 2.483 157 V HA 0.350 4.470 4.120 0.000 0.000 0.297 157 V C -0.205 175.924 176.094 0.058 0.000 1.027 157 V CA -0.473 61.885 62.300 0.097 0.000 0.855 157 V CB 2.004 33.917 31.823 0.150 0.000 0.995 157 V HN 0.586 nan 8.190 nan 0.000 0.424 158 T N 4.218 118.799 114.554 0.045 0.000 2.841 158 T HA 0.390 4.740 4.350 0.000 0.000 0.283 158 T C -0.523 174.189 174.700 0.020 0.000 1.000 158 T CA -0.461 61.656 62.100 0.028 0.000 0.977 158 T CB 1.852 70.734 68.868 0.023 0.000 0.979 158 T HN 0.734 nan 8.240 nan 0.000 0.446 159 E N 3.522 123.723 120.200 0.001 0.000 2.167 159 E HA 0.514 4.864 4.350 0.000 0.000 0.284 159 E C -0.940 175.635 176.600 -0.041 0.000 1.016 159 E CA -0.374 56.019 56.400 -0.011 0.000 0.817 159 E CB 0.498 30.190 29.700 -0.013 0.000 1.080 159 E HN 0.465 nan 8.360 nan 0.000 0.397 160 L N 3.267 124.471 121.223 -0.032 0.000 2.235 160 L HA 0.329 4.669 4.340 0.000 0.000 0.260 160 L C 0.093 176.928 176.870 -0.058 0.000 1.025 160 L CA -0.908 53.914 54.840 -0.030 0.000 0.836 160 L CB 0.664 42.751 42.059 0.048 0.000 1.395 160 L HN 0.607 nan 8.230 nan 0.000 0.443 161 Y N -0.245 120.069 120.300 0.022 0.000 2.476 161 Y HA 0.390 4.940 4.550 -0.000 0.000 0.283 161 Y C 1.063 176.978 175.900 0.025 0.000 1.109 161 Y CA 0.531 58.640 58.100 0.015 0.000 1.246 161 Y CB 0.718 39.182 38.460 0.005 0.000 1.068 161 Y HN 0.575 nan 8.280 nan 0.000 0.552 162 G N -1.830 107.082 108.800 0.186 0.000 2.466 162 G HA2 0.464 4.424 3.960 0.000 0.000 0.291 162 G HA3 0.464 4.424 3.960 0.000 0.000 0.291 162 G C -1.247 173.713 174.900 0.101 0.000 1.460 162 G CA 0.034 45.209 45.100 0.124 0.000 0.791 162 G HN -0.061 nan 8.290 nan 0.000 0.505 163 T N -1.921 112.684 114.554 0.086 0.000 2.622 163 T HA 0.771 5.121 4.350 0.000 0.000 0.283 163 T C -1.609 173.133 174.700 0.069 0.000 1.950 163 T CA 0.825 62.970 62.100 0.075 0.000 0.947 163 T CB 0.732 69.640 68.868 0.067 0.000 2.084 163 T HN 2.544 nan 8.240 nan 0.000 0.463 164 A N 0.830 123.687 122.820 0.061 0.000 2.612 164 A HA 0.876 5.196 4.320 0.000 0.000 0.293 164 A C -1.465 176.147 177.584 0.048 0.000 1.075 164 A CA -0.520 51.549 52.037 0.055 0.000 0.680 164 A CB 1.081 20.113 19.000 0.053 0.000 1.279 164 A HN 1.499 nan 8.150 nan 0.000 0.411 165 I N -1.867 118.730 120.570 0.046 0.000 2.994 165 I HA 0.951 5.121 4.170 0.000 0.000 0.306 165 I C 0.211 176.352 176.117 0.040 0.000 1.195 165 I CA -0.392 60.932 61.300 0.041 0.000 1.001 165 I CB 2.004 40.030 38.000 0.044 0.000 1.244 165 I HN 2.137 nan 8.210 nan 0.000 0.437 166 G N 2.030 110.851 108.800 0.035 0.000 2.373 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.634 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.634 166 G C -0.562 174.355 174.900 0.029 0.000 1.267 166 G CA -0.367 44.753 45.100 0.034 0.000 1.008 166 G HN 1.569 nan 8.290 nan 0.000 0.497 167 A N -0.222 122.615 122.820 0.028 0.000 2.546 167 A HA 0.592 4.912 4.320 0.000 0.000 0.243 167 A C 1.525 179.123 177.584 0.023 0.000 1.063 167 A CA 1.702 53.753 52.037 0.024 0.000 0.757 167 A CB -0.439 18.576 19.000 0.024 0.000 0.991 167 A HN 2.003 nan 8.150 nan 0.000 0.503 168 R N 0.755 121.268 120.500 0.022 0.000 3.994 168 R HA -0.256 4.084 4.340 0.000 0.000 0.403 168 R C 1.649 177.964 176.300 0.025 0.000 1.126 168 R CA 1.160 57.273 56.100 0.021 0.000 1.143 168 R CB -2.722 27.589 30.300 0.019 0.000 1.695 168 R HN 1.136 nan 8.270 nan 0.000 0.555 169 S N 0.626 116.343 115.700 0.027 0.000 2.378 169 S HA -0.393 4.077 4.470 0.000 0.000 0.229 169 S C 1.746 176.368 174.600 0.036 0.000 1.052 169 S CA 1.665 59.884 58.200 0.032 0.000 1.084 169 S CB -0.328 62.891 63.200 0.032 0.000 0.950 169 S HN 0.466 nan 8.310 nan 0.000 0.440 170 Q N 2.336 122.156 119.800 0.032 0.000 2.344 170 Q HA -0.088 4.252 4.340 0.000 0.000 0.212 170 Q C 1.864 177.889 176.000 0.041 0.000 0.991 170 Q CA 1.888 57.711 55.803 0.034 0.000 0.897 170 Q CB -1.278 27.476 28.738 0.027 0.000 0.915 170 Q HN 0.700 nan 8.270 nan 0.000 0.438 171 G N -0.365 108.460 108.800 0.041 0.000 2.575 171 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 171 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 171 G C 1.431 176.376 174.900 0.075 0.000 1.262 171 G CA 1.194 46.323 45.100 0.048 0.000 0.807 171 G HN 0.551 nan 8.290 nan 0.000 0.567 172 A N 0.536 123.399 122.820 0.072 0.000 1.917 172 A HA -0.110 4.210 4.320 0.000 0.000 0.219 172 A C 2.238 179.904 177.584 0.136 0.000 1.182 172 A CA 2.352 54.457 52.037 0.113 0.000 0.633 172 A CB -0.529 18.516 19.000 0.075 0.000 0.819 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 K N -1.018 119.435 120.400 0.088 0.000 2.173 173 K HA -0.167 4.153 4.320 0.000 0.000 0.207 173 K C 1.886 178.526 176.600 0.065 0.000 1.046 173 K CA 1.971 58.301 56.287 0.072 0.000 0.929 173 K CB -0.211 32.321 32.500 0.053 0.000 0.720 173 K HN 0.590 nan 8.250 nan 0.000 0.453 174 T N -0.617 113.980 114.554 0.073 0.000 2.851 174 T HA -0.119 4.231 4.350 0.000 0.000 0.262 174 T C 1.338 176.068 174.700 0.050 0.000 1.043 174 T CA 0.947 63.078 62.100 0.051 0.000 1.140 174 T CB -0.456 68.442 68.868 0.051 0.000 0.872 174 T HN 0.300 nan 8.240 nan 0.000 0.446 175 Y N 2.394 122.698 120.300 0.007 0.000 2.081 175 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 175 Y C 1.998 177.899 175.900 0.002 0.000 1.163 175 Y CA 1.253 59.355 58.100 0.004 0.000 1.135 175 Y CB -0.708 37.755 38.460 0.004 0.000 0.970 175 Y HN 0.093 nan 8.280 nan 0.000 0.498 176 L N 0.056 121.267 121.223 -0.022 0.000 1.989 176 L HA -0.268 4.072 4.340 0.000 0.000 0.211 176 L C 2.544 179.330 176.870 -0.140 0.000 1.071 176 L CA 2.008 56.792 54.840 -0.093 0.000 0.749 176 L CB -0.803 41.284 42.059 0.046 0.000 0.890 176 L HN 0.302 nan 8.230 nan 0.000 0.431 177 E N -0.414 119.745 120.200 -0.069 0.000 2.253 177 E HA -0.278 4.072 4.350 0.000 0.000 0.202 177 E C 2.381 178.915 176.600 -0.111 0.000 1.014 177 E CA 1.152 57.515 56.400 -0.062 0.000 0.823 177 E CB 0.139 29.825 29.700 -0.024 0.000 0.736 177 E HN 0.221 nan 8.360 nan 0.000 0.478 178 R N 0.048 120.441 120.500 -0.177 0.000 2.064 178 R HA 0.038 4.378 4.340 0.000 0.000 0.221 178 R C 0.973 177.117 176.300 -0.260 0.000 1.136 178 R CA 0.887 56.866 56.100 -0.202 0.000 0.980 178 R CB -0.460 29.712 30.300 -0.214 0.000 0.876 178 R HN 0.100 nan 8.270 nan 0.000 0.437 179 T N 0.954 115.252 114.554 -0.427 0.000 2.652 179 T HA 0.364 4.714 4.350 0.000 0.000 0.319 179 T C 0.768 175.338 174.700 -0.216 0.000 1.029 179 T CA 0.217 62.087 62.100 -0.382 0.000 0.990 179 T CB 0.507 68.995 68.868 -0.633 0.000 1.098 179 T HN 0.258 nan 8.240 nan 0.000 0.520 184 G N 2.113 110.943 108.800 0.050 0.000 2.304 184 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 184 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 184 G C 0.294 175.150 174.900 -0.073 0.000 1.014 184 G CA 0.483 45.595 45.100 0.021 0.000 0.619 184 G HN 0.629 nan 8.290 nan 0.000 0.525 185 N N 1.288 119.917 118.700 -0.119 0.000 2.501 185 N HA 0.497 5.237 4.740 0.000 0.000 0.245 185 N C -0.592 174.779 175.510 -0.232 0.000 0.974 185 N CA -1.573 51.401 53.050 -0.128 0.000 0.941 185 N CB 1.980 40.430 38.487 -0.063 0.000 1.122 185 N HN 0.118 nan 8.380 nan 0.000 0.507 186 P HA -0.074 nan 4.420 nan 0.000 0.211 186 P C 0.420 177.667 177.300 -0.089 0.000 1.191 186 P CA 1.025 63.949 63.100 -0.294 0.000 0.909 186 P CB 0.352 31.947 31.700 -0.175 0.000 0.770 187 D N -0.037 120.362 120.400 -0.003 0.000 2.200 187 D HA -0.206 4.434 4.640 0.000 0.000 0.192 187 D C 1.994 178.348 176.300 0.091 0.000 1.008 187 D CA 1.166 55.230 54.000 0.107 0.000 0.872 187 D CB -0.443 40.404 40.800 0.078 0.000 0.923 187 D HN 0.287 nan 8.370 nan 0.000 0.447 188 E N 0.299 120.511 120.200 0.021 0.000 2.023 188 E HA -0.165 4.185 4.350 0.000 0.000 0.196 188 E C 2.537 179.144 176.600 0.013 0.000 1.003 188 E CA 0.342 56.753 56.400 0.019 0.000 0.809 188 E CB -0.513 29.185 29.700 -0.003 0.000 0.755 188 E HN 0.343 nan 8.360 nan 0.000 0.449 189 L N 0.774 121.987 121.223 -0.017 0.000 2.021 189 L HA -0.249 4.091 4.340 0.000 0.000 0.215 189 L C 2.553 179.409 176.870 -0.024 0.000 1.074 189 L CA 1.109 55.943 54.840 -0.010 0.000 0.760 189 L CB -0.283 41.768 42.059 -0.015 0.000 0.889 189 L HN 0.159 nan 8.230 nan 0.000 0.433 190 I N -0.658 119.874 120.570 -0.064 0.000 2.179 190 I HA -0.350 3.820 4.170 0.000 0.000 0.242 190 I C 2.561 178.582 176.117 -0.159 0.000 1.088 190 I CA 1.355 62.541 61.300 -0.190 0.000 1.357 190 I CB -0.320 37.412 38.000 -0.446 0.000 1.051 190 I HN 0.222 nan 8.210 nan 0.000 0.409 191 K N 0.827 121.215 120.400 -0.020 0.000 2.032 191 K HA -0.210 4.110 4.320 0.000 0.000 0.209 191 K C 2.275 178.880 176.600 0.009 0.000 1.048 191 K CA 1.677 57.993 56.287 0.048 0.000 0.927 191 K CB -0.313 32.250 32.500 0.105 0.000 0.712 191 K HN 0.328 nan 8.250 nan 0.000 0.441 192 A N 1.124 123.959 122.820 0.025 0.000 1.917 192 A HA -0.157 4.163 4.320 0.000 0.000 0.219 192 A C 2.373 179.985 177.584 0.046 0.000 1.182 192 A CA 2.156 54.229 52.037 0.061 0.000 0.633 192 A CB -1.284 17.764 19.000 0.079 0.000 0.819 192 A HN 0.480 nan 8.150 nan 0.000 0.448 193 G N -0.419 108.384 108.800 0.004 0.000 2.459 193 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 193 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 193 G C 1.534 176.411 174.900 -0.040 0.000 1.183 193 G CA 1.463 46.558 45.100 -0.008 0.000 0.776 193 G HN 0.368 nan 8.290 nan 0.000 0.552 194 V N 0.789 120.662 119.914 -0.070 0.000 2.287 194 V HA -0.229 3.891 4.120 0.000 0.000 0.248 194 V C 2.531 178.559 176.094 -0.110 0.000 1.053 194 V CA 2.420 64.674 62.300 -0.077 0.000 1.027 194 V CB -0.668 31.117 31.823 -0.063 0.000 0.646 194 V HN 0.568 nan 8.190 nan 0.000 0.447 195 E N 0.349 120.467 120.200 -0.137 0.000 2.035 195 E HA -0.321 4.029 4.350 0.000 0.000 0.204 195 E C 2.256 178.589 176.600 -0.446 0.000 1.025 195 E CA 1.976 58.207 56.400 -0.281 0.000 0.835 195 E CB -0.442 29.081 29.700 -0.295 0.000 0.764 195 E HN 0.543 nan 8.360 nan 0.000 0.457 196 A N 0.855 123.419 122.820 -0.427 0.000 1.917 196 A HA -0.236 4.084 4.320 0.000 0.000 0.219 196 A C 2.315 179.819 177.584 -0.134 0.000 1.182 196 A CA 1.677 53.548 52.037 -0.277 0.000 0.633 196 A CB -0.800 18.271 19.000 0.117 0.000 0.819 196 A HN 0.535 nan 8.150 nan 0.000 0.448 197 I N 0.298 120.812 120.570 -0.095 0.000 2.226 197 I HA -0.242 3.928 4.170 0.000 0.000 0.245 197 I C 2.260 178.336 176.117 -0.070 0.000 1.100 197 I CA 1.794 63.060 61.300 -0.057 0.000 1.374 197 I CB -0.064 37.910 38.000 -0.043 0.000 1.057 197 I HN 0.374 nan 8.210 nan 0.000 0.413 198 S N -0.213 115.424 115.700 -0.104 0.000 2.469 198 S HA -0.207 4.263 4.470 0.000 0.000 0.238 198 S C 1.547 176.096 174.600 -0.085 0.000 0.998 198 S CA 0.664 58.810 58.200 -0.090 0.000 0.957 198 S CB -0.292 62.849 63.200 -0.099 0.000 0.764 198 S HN 0.443 nan 8.310 nan 0.000 0.514 199 Q N 0.845 120.581 119.800 -0.106 0.000 2.253 199 Q HA 0.327 4.667 4.340 0.000 0.000 0.210 199 Q C 0.241 176.231 176.000 -0.017 0.000 0.907 199 Q CA -0.011 55.754 55.803 -0.063 0.000 0.948 199 Q CB -0.027 28.669 28.738 -0.070 0.000 1.033 199 Q HN 0.331 nan 8.270 nan 0.000 0.471 200 S N -1.070 114.620 115.700 -0.017 0.000 3.073 200 S HA 0.320 4.790 4.470 0.000 0.000 0.252 200 S C -0.318 174.282 174.600 -0.000 0.000 0.953 200 S CA -0.322 57.879 58.200 0.001 0.000 1.105 200 S CB 0.347 63.553 63.200 0.011 0.000 1.070 200 S HN 0.206 nan 8.310 nan 0.000 0.574 201 L N 0.435 121.654 121.223 -0.008 0.000 2.440 201 L HA 0.641 4.981 4.340 0.000 0.000 0.262 201 L C 1.235 178.106 176.870 0.001 0.000 1.072 201 L CA -0.566 54.272 54.840 -0.004 0.000 0.798 201 L CB 0.824 42.875 42.059 -0.013 0.000 1.307 201 L HN 0.138 nan 8.230 nan 0.000 0.475 202 R N -1.349 119.154 120.500 0.005 0.000 2.937 202 R HA -0.086 4.254 4.340 0.000 0.000 0.036 202 R C 1.252 177.558 176.300 0.010 0.000 0.809 202 R CA 0.035 56.139 56.100 0.007 0.000 2.974 202 R CB -0.412 29.894 30.300 0.010 0.000 1.162 202 R HN 0.764 nan 8.270 nan 0.000 0.519 203 D N 0.868 121.276 120.400 0.014 0.000 2.087 203 D HA -0.130 4.510 4.640 0.000 0.000 0.192 203 D C 0.126 176.437 176.300 0.018 0.000 0.993 203 D CA 1.950 55.961 54.000 0.019 0.000 0.828 203 D CB 0.377 41.194 40.800 0.028 0.000 0.968 203 D HN 0.467 nan 8.370 nan 0.000 0.448 211 S N 1.856 117.545 115.700 -0.019 0.000 2.548 211 S HA 0.895 5.366 4.470 0.000 0.000 0.278 211 S C -1.776 172.819 174.600 -0.008 0.000 1.150 211 S CA -0.456 57.747 58.200 0.006 0.000 0.907 211 S CB 0.831 64.042 63.200 0.018 0.000 1.108 211 S HN 0.574 nan 8.310 nan 0.000 0.459 212 I N 2.482 123.054 120.570 0.003 0.000 2.802 212 I HA 0.776 4.946 4.170 0.000 0.000 0.298 212 I C -0.480 175.593 176.117 -0.073 0.000 1.176 212 I CA -1.018 60.263 61.300 -0.032 0.000 1.025 212 I CB 2.257 40.224 38.000 -0.055 0.000 1.243 212 I HN 0.776 nan 8.210 nan 0.000 0.424 213 A N 5.537 128.251 122.820 -0.176 0.000 2.449 213 A HA 0.920 5.240 4.320 0.000 0.000 0.302 213 A C -1.444 175.908 177.584 -0.387 0.000 1.048 213 A CA -0.520 51.253 52.037 -0.439 0.000 0.708 213 A CB 2.132 20.750 19.000 -0.638 0.000 1.274 213 A HN 0.730 nan 8.150 nan 0.000 0.410 214 I N 1.490 121.778 120.570 -0.471 0.000 2.802 214 I HA 0.765 4.935 4.170 0.000 0.000 0.298 214 I C -1.635 174.363 176.117 -0.199 0.000 1.176 214 I CA -0.847 60.325 61.300 -0.213 0.000 1.025 214 I CB 2.075 40.073 38.000 -0.003 0.000 1.243 214 I HN 0.673 nan 8.210 nan 0.000 0.424 215 V N 5.354 125.250 119.914 -0.031 0.000 3.206 215 V HA 1.058 5.178 4.120 0.000 0.000 0.305 215 V C -0.461 175.586 176.094 -0.079 0.000 1.257 215 V CA 0.472 62.786 62.300 0.025 0.000 1.057 215 V CB 2.090 34.027 31.823 0.191 0.000 1.075 215 V HN 1.171 nan 8.190 nan 0.000 0.443 216 G N 1.905 110.563 108.800 -0.237 0.000 2.347 216 G HA2 0.145 4.105 3.960 0.000 0.000 0.321 216 G HA3 0.145 4.105 3.960 0.000 0.000 0.321 216 G C -0.075 174.198 174.900 -1.044 0.000 1.412 216 G CA 0.064 44.723 45.100 -0.735 0.000 0.990 216 G HN 0.957 nan 8.290 nan 0.000 0.637 217 K N -0.956 118.445 120.400 -1.665 0.000 2.298 217 K HA -0.281 4.039 4.320 0.000 0.000 0.206 217 K C 0.617 176.953 176.600 -0.439 0.000 0.807 217 K CA 2.628 58.337 56.287 -0.965 0.000 1.023 217 K CB -0.173 32.052 32.500 -0.458 0.000 1.086 217 K HN 0.503 nan 8.250 nan 0.000 0.566 218 D N -0.327 119.903 120.400 -0.283 0.000 2.891 218 D HA 0.150 4.790 4.640 0.000 0.000 0.312 218 D C -1.008 175.244 176.300 -0.080 0.000 1.354 218 D CA 0.190 54.115 54.000 -0.124 0.000 0.838 218 D CB 1.176 41.946 40.800 -0.050 0.000 1.117 218 D HN 0.101 nan 8.370 nan 0.000 0.473 219 T N 2.165 116.642 114.554 -0.128 0.000 3.050 219 T HA 0.277 4.627 4.350 0.000 0.000 0.310 219 T C -2.760 171.919 174.700 -0.034 0.000 0.978 219 T CA -1.137 60.933 62.100 -0.050 0.000 1.013 219 T CB 2.863 71.727 68.868 -0.006 0.000 1.000 219 T HN -0.089 nan 8.240 nan 0.000 0.447 220 P HA 0.192 nan 4.420 nan 0.000 0.276 220 P C 0.027 177.378 177.300 0.085 0.000 1.235 220 P CA -0.582 62.554 63.100 0.060 0.000 0.772 220 P CB 0.450 32.182 31.700 0.053 0.000 0.871 221 F N 4.429 124.360 119.950 -0.031 0.000 2.579 221 F HA 0.008 4.535 4.527 -0.000 0.000 0.397 221 F C -0.033 175.704 175.800 -0.105 0.000 1.027 221 F CA 1.189 59.155 58.000 -0.056 0.000 1.217 221 F CB -0.112 38.862 39.000 -0.042 0.000 0.986 221 F HN 0.345 nan 8.300 nan 0.000 0.551 222 T N 5.626 119.923 114.554 -0.429 0.000 2.933 222 T HA 0.515 4.865 4.350 0.000 0.000 0.305 222 T C -0.410 173.896 174.700 -0.656 0.000 1.092 222 T CA -0.840 61.010 62.100 -0.418 0.000 1.008 222 T CB 1.463 70.064 68.868 -0.445 0.000 1.102 222 T HN 0.543 nan 8.240 nan 0.000 0.469 223 I N 3.229 123.574 120.570 -0.376 0.000 2.282 223 I HA 0.225 4.395 4.170 0.000 0.000 0.290 223 I C -0.812 175.198 176.117 -0.178 0.000 1.090 223 I CA -0.736 60.412 61.300 -0.254 0.000 1.231 223 I CB 0.157 38.133 38.000 -0.039 0.000 1.434 223 I HN 0.626 nan 8.210 nan 0.000 0.487 224 Y N 4.667 124.933 120.300 -0.056 0.000 2.404 224 Y HA 0.279 4.829 4.550 -0.000 0.000 0.344 224 Y C 0.262 176.154 175.900 -0.013 0.000 0.995 224 Y CA -0.683 57.405 58.100 -0.021 0.000 1.201 224 Y CB 0.193 38.643 38.460 -0.017 0.000 1.151 224 Y HN 0.423 nan 8.280 nan 0.000 0.517 225 D N 1.336 121.835 120.400 0.165 0.000 2.457 225 D HA 0.421 5.061 4.640 0.000 0.000 0.240 225 D C 0.931 177.276 176.300 0.075 0.000 1.041 225 D CA 0.390 54.446 54.000 0.093 0.000 0.861 225 D CB 2.227 43.068 40.800 0.070 0.000 1.394 225 D HN 0.677 nan 8.370 nan 0.000 0.473 226 G N 2.705 111.531 108.800 0.043 0.000 2.684 226 G HA2 -0.486 3.474 3.960 0.000 0.000 0.358 226 G HA3 -0.486 3.474 3.960 0.000 0.000 0.358 226 G C 1.160 176.075 174.900 0.025 0.000 1.164 226 G CA 1.677 46.790 45.100 0.023 0.000 0.935 226 G HN 0.570 nan 8.290 nan 0.000 0.574 227 E N 0.494 120.709 120.200 0.024 0.000 2.149 227 E HA -0.174 4.176 4.350 0.000 0.000 0.215 227 E C 2.887 179.491 176.600 0.006 0.000 1.055 227 E CA 2.958 59.367 56.400 0.014 0.000 0.870 227 E CB -0.896 28.815 29.700 0.019 0.000 0.764 227 E HN 1.122 nan 8.360 nan 0.000 0.463 228 A N 0.562 123.395 122.820 0.021 0.000 2.070 228 A HA -0.119 4.201 4.320 0.000 0.000 0.220 228 A C 2.338 179.912 177.584 -0.016 0.000 1.159 228 A CA 1.577 53.607 52.037 -0.011 0.000 0.656 228 A CB -0.671 18.333 19.000 0.006 0.000 0.800 228 A HN 0.253 nan 8.150 nan 0.000 0.453 229 V N -3.237 116.706 119.914 0.048 0.000 3.541 229 V HA 0.271 4.391 4.120 0.000 0.000 0.267 229 V C 2.263 178.423 176.094 0.110 0.000 1.213 229 V CA 0.739 63.133 62.300 0.157 0.000 1.149 229 V CB -1.316 30.589 31.823 0.137 0.000 0.822 229 V HN 0.461 nan 8.190 nan 0.000 0.462 230 A N 2.671 125.494 122.820 0.005 0.000 1.915 230 A HA -0.297 4.023 4.320 0.000 0.000 0.220 230 A C 2.127 179.663 177.584 -0.079 0.000 1.198 230 A CA 2.612 54.631 52.037 -0.030 0.000 0.647 230 A CB -0.708 18.264 19.000 -0.047 0.000 0.825 230 A HN 0.732 nan 8.150 nan 0.000 0.456 231 K N -0.843 119.440 120.400 -0.195 0.000 2.687 231 K HA -0.103 4.217 4.320 0.000 0.000 0.197 231 K C 0.008 176.331 176.600 -0.461 0.000 1.018 231 K CA 1.125 57.204 56.287 -0.346 0.000 1.035 231 K CB -0.551 31.669 32.500 -0.466 0.000 0.834 231 K HN 0.670 nan 8.250 nan 0.000 0.496 232 Y N 0.163 120.424 120.300 -0.065 0.000 2.527 232 Y HA 0.352 4.902 4.550 -0.000 0.000 0.247 232 Y C 0.922 176.791 175.900 -0.051 0.000 1.138 232 Y CA -0.863 57.201 58.100 -0.059 0.000 1.228 232 Y CB 0.492 38.915 38.460 -0.062 0.000 1.252 232 Y HN -0.107 nan 8.280 nan 0.000 0.531 233 I N 0.000 120.605 120.570 0.058 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.314 61.300 0.023 0.000 1.566 233 I CB 0.000 38.001 38.000 0.001 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494