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 2wpo_1_B DATA FIRST_RESID 4 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXL DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDVEQ XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVMQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDAMYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.278 176.300 -0.036 0.000 2.045 4 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 5 E N 0.246 120.426 120.200 -0.033 0.000 2.166 5 E HA 0.038 nan 4.350 nan 0.000 0.192 5 E C 1.539 178.116 176.600 -0.039 0.000 0.967 5 E CA 1.152 57.533 56.400 -0.032 0.000 0.840 5 E CB 0.366 30.050 29.700 -0.026 0.000 0.795 5 E HN 0.094 8.435 8.360 -0.031 0.000 0.470 6 Q N 0.189 119.964 119.800 -0.041 0.000 2.096 6 Q HA -0.303 nan 4.340 nan 0.000 0.204 6 Q C 2.004 177.968 176.000 -0.060 0.000 0.982 6 Q CA 3.074 58.848 55.803 -0.048 0.000 0.850 6 Q CB -0.348 28.362 28.738 -0.047 0.000 0.901 6 Q HN 0.073 8.320 8.270 -0.038 0.000 0.422 7 Q N -1.557 118.206 119.800 -0.062 0.000 2.124 7 Q HA -0.271 nan 4.340 nan 0.000 0.202 7 Q C 2.453 178.409 176.000 -0.073 0.000 0.977 7 Q CA 3.105 58.863 55.803 -0.075 0.000 0.850 7 Q CB -0.610 28.085 28.738 -0.072 0.000 0.901 7 Q HN 0.402 8.634 8.270 -0.056 0.004 0.429 8 S N -1.782 113.882 115.700 -0.059 0.000 2.453 8 S HA -0.201 nan 4.470 nan 0.000 0.231 8 S C 1.728 176.297 174.600 -0.052 0.000 1.005 8 S CA 2.152 60.320 58.200 -0.053 0.000 0.949 8 S CB -0.264 62.912 63.200 -0.040 0.000 0.774 8 S HN -0.511 7.671 8.310 -0.052 0.097 0.510 9 Q N 0.669 120.438 119.800 -0.053 0.000 2.083 9 Q HA -0.181 nan 4.340 nan 0.000 0.198 9 Q C 2.182 178.143 176.000 -0.064 0.000 0.969 9 Q CA 2.991 58.764 55.803 -0.050 0.000 0.838 9 Q CB 0.473 29.183 28.738 -0.046 0.000 0.900 9 Q HN -0.149 7.840 8.270 -0.053 0.249 0.436 10 A N 0.439 123.211 122.820 -0.080 0.000 1.930 10 A HA -0.118 nan 4.320 nan 0.000 0.217 10 A C 2.237 179.757 177.584 -0.106 0.000 1.175 10 A CA 2.949 54.924 52.037 -0.102 0.000 0.627 10 A CB -0.370 18.558 19.000 -0.120 0.000 0.815 10 A HN 0.069 8.172 8.150 -0.078 0.000 0.443 11 V N -2.837 117.017 119.914 -0.100 0.000 3.541 11 V HA -0.174 nan 4.120 nan 0.000 0.272 11 V C -0.443 175.605 176.094 -0.077 0.000 1.215 11 V CA 0.300 62.541 62.300 -0.099 0.000 1.176 11 V CB -1.842 29.924 31.823 -0.096 0.000 0.854 11 V HN -0.544 7.590 8.190 -0.093 0.000 0.496 12 A N 0.094 122.873 122.820 -0.067 0.000 2.386 12 A HA 0.303 nan 4.320 nan 0.000 0.248 12 A C -2.591 174.952 177.584 -0.067 0.000 1.082 12 A CA -2.425 49.579 52.037 -0.054 0.000 0.789 12 A CB -0.399 18.578 19.000 -0.038 0.000 1.025 12 A HN -0.693 7.312 8.150 -0.070 0.103 0.490 13 P HA -0.219 nan 4.420 nan 0.000 0.263 13 P C -1.504 175.687 177.300 -0.183 0.000 1.175 13 P CA 0.678 63.683 63.100 -0.160 0.000 0.761 13 P CB 0.036 31.599 31.700 -0.227 0.000 0.794 14 V N 2.768 122.581 119.914 -0.170 0.000 2.667 14 V HA 0.586 nan 4.120 nan 0.000 0.308 14 V C -1.107 174.910 176.094 -0.129 0.000 1.048 14 V CA -0.944 61.327 62.300 -0.048 0.000 0.928 14 V CB 3.015 34.880 31.823 0.070 0.000 1.004 14 V HN -0.314 7.789 8.190 -0.146 0.000 0.444 15 Y N 2.990 123.356 120.300 0.109 0.000 2.429 15 Y HA 0.647 nan 4.550 nan 0.000 0.342 15 Y C -1.958 173.982 175.900 0.066 0.000 1.004 15 Y CA -1.120 57.009 58.100 0.050 0.000 1.075 15 Y CB 3.147 41.595 38.460 -0.019 0.000 1.214 15 Y HN 0.803 9.164 8.280 0.307 0.104 0.455 16 V N 2.164 122.155 119.914 0.129 0.000 2.789 16 V HA 0.812 nan 4.120 nan 0.000 0.311 16 V C -2.230 173.805 176.094 -0.098 0.000 1.073 16 V CA -2.031 60.208 62.300 -0.102 0.000 0.921 16 V CB 4.036 35.708 31.823 -0.251 0.000 1.009 16 V HN 0.971 9.145 8.190 0.136 0.097 0.426 17 G N 5.118 113.843 108.800 -0.126 0.000 2.719 17 G HA2 0.802 nan 3.960 nan 0.000 0.298 17 G HA3 0.802 nan 3.960 nan 0.000 0.298 17 G C -2.873 171.805 174.900 -0.370 0.000 1.411 17 G CA -0.777 44.206 45.100 -0.195 0.000 0.991 17 G HN 0.220 8.424 8.290 -0.144 0.000 0.509 18 G N -0.555 107.598 108.800 -1.077 0.000 2.368 18 G HA2 0.381 nan 3.960 nan 0.000 0.293 18 G HA3 0.381 nan 3.960 nan 0.000 0.293 18 G C -2.882 171.266 174.900 -1.253 0.000 1.467 18 G CA 0.345 44.785 45.100 -1.099 0.000 0.804 18 G HN -0.242 7.220 8.290 -1.379 0.000 0.535 19 F N -0.177 119.340 119.950 -0.720 0.000 2.420 19 F HA 0.213 nan 4.527 nan 0.000 0.352 19 F C -0.028 175.603 175.800 -0.281 0.000 1.108 19 F CA -0.255 57.476 58.000 -0.449 0.000 1.162 19 F CB 0.906 39.739 39.000 -0.278 0.000 1.118 19 F HN 0.290 8.267 8.300 -0.538 0.000 0.510 20 L N 2.416 123.631 121.223 -0.014 0.000 2.558 20 L HA -0.004 nan 4.340 nan 0.000 0.225 20 L C -1.256 175.642 176.870 0.047 0.000 1.128 20 L CA 0.120 54.962 54.840 0.004 0.000 0.868 20 L CB 0.113 42.177 42.059 0.008 0.000 1.006 20 L HN -0.051 8.079 8.230 0.001 0.101 0.454 21 A N -5.255 117.568 122.820 0.006 0.000 2.540 21 A HA 0.079 nan 4.320 nan 0.000 0.315 21 A C -2.189 175.219 177.584 -0.293 0.000 1.037 21 A CA 0.175 52.182 52.037 -0.051 0.000 0.940 21 A CB 1.972 21.003 19.000 0.050 0.000 1.262 21 A HN -0.919 7.175 8.150 0.020 0.068 0.377 22 R N 4.701 125.053 120.500 -0.246 0.000 2.369 22 R HA 0.414 nan 4.340 nan 0.000 0.310 22 R C 0.597 176.783 176.300 -0.190 0.000 1.141 22 R CA -2.971 52.892 56.100 -0.395 0.000 1.116 22 R CB -0.319 29.822 30.300 -0.265 0.000 1.135 22 R HN 0.684 8.891 8.270 -0.104 0.000 0.529 23 Y N 2.798 123.029 120.300 -0.116 0.000 2.181 23 Y HA -0.450 nan 4.550 nan 0.000 0.279 23 Y C 1.155 177.022 175.900 -0.054 0.000 1.228 23 Y CA 1.676 59.733 58.100 -0.072 0.000 1.164 23 Y CB -0.920 37.498 38.460 -0.072 0.000 0.959 23 Y HN -0.165 7.565 8.280 -0.918 0.000 0.521 24 D N -4.278 116.164 120.400 0.070 0.000 2.352 24 D HA -0.146 nan 4.640 nan 0.000 0.232 24 D C 0.201 176.526 176.300 0.043 0.000 1.055 24 D CA 0.374 54.399 54.000 0.042 0.000 0.891 24 D CB -0.431 40.375 40.800 0.009 0.000 0.897 24 D HN 0.094 8.424 8.370 0.001 0.041 0.529 25 Q N -0.232 119.597 119.800 0.050 0.000 2.322 25 Q HA 0.212 nan 4.340 nan 0.000 0.265 25 Q C -0.792 175.237 176.000 0.049 0.000 0.985 25 Q CA -1.129 54.710 55.803 0.059 0.000 0.849 25 Q CB 1.655 30.436 28.738 0.072 0.000 1.274 25 Q HN -0.266 7.936 8.270 0.054 0.101 0.449 26 S N 4.392 120.115 115.700 0.038 0.000 2.430 26 S HA 0.302 nan 4.470 nan 0.000 0.289 26 S C -1.474 173.133 174.600 0.013 0.000 1.143 26 S CA -2.506 55.708 58.200 0.023 0.000 1.067 26 S CB 0.878 64.088 63.200 0.017 0.000 0.964 26 S HN 0.246 8.582 8.310 0.043 0.000 0.485 27 P HA -0.015 nan 4.420 nan 0.000 0.269 27 P C -0.991 176.307 177.300 -0.003 0.000 1.217 27 P CA 0.089 63.194 63.100 0.008 0.000 0.783 27 P CB 0.643 32.354 31.700 0.018 0.000 0.898 28 D N -0.679 119.716 120.400 -0.009 0.000 2.323 28 D HA -0.200 nan 4.640 nan 0.000 0.209 28 D C -0.501 175.796 176.300 -0.004 0.000 0.973 28 D CA 0.959 54.951 54.000 -0.013 0.000 0.874 28 D CB 0.253 41.040 40.800 -0.022 0.000 0.930 28 D HN 0.552 8.917 8.370 -0.008 0.000 0.521 29 E N -1.187 119.014 120.200 0.003 0.000 2.256 29 E HA 0.216 nan 4.350 nan 0.000 0.268 29 E C -0.084 176.521 176.600 0.009 0.000 0.877 29 E CA -0.952 55.452 56.400 0.006 0.000 0.757 29 E CB 2.768 32.472 29.700 0.008 0.000 1.183 29 E HN -0.750 7.574 8.360 0.005 0.039 0.418 30 A N 6.428 129.252 122.820 0.007 0.000 1.917 30 A HA -0.339 nan 4.320 nan 0.000 0.219 30 A C 1.318 178.909 177.584 0.012 0.000 1.182 30 A CA 3.225 55.267 52.037 0.007 0.000 0.633 30 A CB -0.496 18.507 19.000 0.004 0.000 0.819 30 A HN 0.663 8.815 8.150 0.005 0.000 0.448 31 E N -3.037 117.171 120.200 0.015 0.000 2.401 31 E HA -0.219 nan 4.350 nan 0.000 0.199 31 E C 0.843 177.463 176.600 0.034 0.000 1.023 31 E CA 1.806 58.220 56.400 0.023 0.000 0.859 31 E CB -0.946 28.765 29.700 0.017 0.000 0.780 31 E HN 0.315 8.672 8.360 0.012 0.010 0.523 32 L N -2.083 119.159 121.223 0.031 0.000 2.612 32 L HA -0.028 nan 4.340 nan 0.000 0.230 32 L C -0.198 176.701 176.870 0.049 0.000 1.140 32 L CA -0.875 53.992 54.840 0.044 0.000 0.896 32 L CB -0.104 41.978 42.059 0.039 0.000 1.065 32 L HN -0.436 7.627 8.230 0.024 0.181 0.447 33 L N 0.836 122.079 121.223 0.033 0.000 2.418 33 L HA -0.066 nan 4.340 nan 0.000 0.274 33 L C -1.205 175.668 176.870 0.006 0.000 1.135 33 L CA 0.644 55.494 54.840 0.017 0.000 0.870 33 L CB -0.115 41.941 42.059 -0.004 0.000 1.154 33 L HN -0.668 7.491 8.230 0.027 0.087 0.462 34 L N 6.391 127.624 121.223 0.016 0.000 2.529 34 L HA 0.337 nan 4.340 nan 0.000 0.258 34 L C -2.915 173.942 176.870 -0.021 0.000 1.032 34 L CA -3.647 51.186 54.840 -0.012 0.000 0.899 34 L CB 1.446 43.575 42.059 0.118 0.000 1.174 34 L HN 0.029 8.286 8.230 0.045 0.000 0.458 35 P HA 0.311 nan 4.420 nan 0.000 0.274 35 P C -0.189 176.846 177.300 -0.441 0.000 1.237 35 P CA -1.025 61.923 63.100 -0.253 0.000 0.793 35 P CB 1.188 32.754 31.700 -0.223 0.000 0.977 36 R N 3.043 123.084 120.500 -0.765 0.000 2.091 36 R HA -0.419 nan 4.340 nan 0.000 0.238 36 R C 1.642 177.713 176.300 -0.382 0.000 1.136 36 R CA 4.264 59.811 56.100 -0.922 0.000 0.959 36 R CB -0.399 29.351 30.300 -0.917 0.000 0.856 36 R HN 0.628 8.477 8.270 -0.703 0.000 0.437 37 D N -4.444 115.786 120.400 -0.283 0.000 2.144 37 D HA -0.197 nan 4.640 nan 0.000 0.199 37 D C 2.116 178.314 176.300 -0.171 0.000 0.984 37 D CA 3.061 56.958 54.000 -0.172 0.000 0.834 37 D CB -1.004 39.708 40.800 -0.146 0.000 0.955 37 D HN 0.471 8.661 8.370 -0.301 0.000 0.465 38 V N 1.270 121.007 119.914 -0.295 0.000 2.270 38 V HA -0.269 nan 4.120 nan 0.000 0.245 38 V C 2.120 177.923 176.094 -0.486 0.000 1.043 38 V CA 3.376 65.367 62.300 -0.515 0.000 1.014 38 V CB -0.452 30.917 31.823 -0.756 0.000 0.645 38 V HN -0.833 7.068 8.190 -0.312 0.102 0.447 39 V N -0.297 119.473 119.914 -0.241 0.000 2.250 39 V HA -0.641 nan 4.120 nan 0.000 0.250 39 V C 1.912 178.165 176.094 0.266 0.000 1.060 39 V CA 4.889 67.283 62.300 0.157 0.000 1.030 39 V CB -1.040 30.957 31.823 0.291 0.000 0.643 39 V HN 0.213 8.243 8.190 -0.266 0.000 0.445 40 E N -1.494 118.792 120.200 0.145 0.000 2.038 40 E HA -0.470 nan 4.350 nan 0.000 0.195 40 E C 2.085 178.837 176.600 0.253 0.000 1.000 40 E CA 3.551 60.061 56.400 0.183 0.000 0.803 40 E CB -0.208 29.558 29.700 0.110 0.000 0.750 40 E HN -0.232 8.153 8.360 0.041 0.000 0.448 41 H N 0.824 119.962 119.070 0.112 0.000 2.319 41 H HA -0.310 nan 4.556 nan 0.000 0.299 41 H C 2.160 177.687 175.328 0.331 0.000 1.092 41 H CA 3.377 59.521 56.048 0.160 0.000 1.302 41 H CB -0.062 29.728 29.762 0.047 0.000 1.373 41 H HN -0.592 7.789 8.280 0.170 0.000 0.497 42 W N -1.671 119.571 121.300 -0.097 0.000 2.333 42 W HA -0.315 nan 4.660 nan 0.000 0.316 42 W C 2.561 179.151 176.519 0.118 0.000 1.215 42 W CA 2.773 60.036 57.345 -0.136 0.000 1.278 42 W CB -0.780 28.532 29.460 -0.246 0.000 1.154 42 W HN 0.190 8.512 8.180 0.236 0.000 0.486 43 L N -2.562 119.017 121.223 0.594 0.000 2.051 43 L HA -0.497 nan 4.340 nan 0.000 0.214 43 L C 1.314 178.342 176.870 0.264 0.000 1.076 43 L CA 3.524 58.628 54.840 0.440 0.000 0.758 43 L CB -0.446 41.793 42.059 0.300 0.000 0.890 43 L HN 0.192 8.691 8.230 0.629 0.109 0.433 44 H N -3.134 116.022 119.070 0.145 0.000 2.403 44 H HA -0.102 nan 4.556 nan 0.000 0.298 44 H C 0.941 176.295 175.328 0.043 0.000 1.059 44 H CA 1.906 58.007 56.048 0.088 0.000 1.363 44 H CB 0.945 30.767 29.762 0.100 0.000 1.410 44 H HN -0.393 7.980 8.280 0.329 0.105 0.528 45 A N -0.938 121.963 122.820 0.135 0.000 1.933 45 A HA -0.202 nan 4.320 nan 0.000 0.218 45 A C 0.521 178.147 177.584 0.069 0.000 1.175 45 A CA 2.139 54.189 52.037 0.022 0.000 0.628 45 A CB 0.249 19.169 19.000 -0.134 0.000 0.814 45 A HN -0.227 7.869 8.150 0.079 0.101 0.444 54 S N 1.335 117.072 115.700 0.061 0.000 2.154 54 S HA 0.030 nan 4.470 nan 0.000 0.154 54 S C -0.116 174.522 174.600 0.063 0.000 1.392 54 S CA 0.222 58.456 58.200 0.058 0.000 2.418 54 S CB 0.041 63.273 63.200 0.053 0.000 0.325 54 S HN 0.372 8.722 8.310 0.066 0.000 0.348 55 V N -0.051 119.901 119.914 0.063 0.000 3.237 55 V HA 0.013 nan 4.120 nan 0.000 0.305 55 V C -1.362 174.784 176.094 0.087 0.000 1.096 55 V CA -0.489 61.853 62.300 0.070 0.000 1.130 55 V CB 1.230 33.088 31.823 0.059 0.000 1.048 55 V HN -0.360 7.864 8.190 0.057 0.000 0.484 56 A N 4.378 127.267 122.820 0.114 0.000 2.302 56 A HA 0.287 nan 4.320 nan 0.000 0.295 56 A C -0.638 177.024 177.584 0.129 0.000 1.235 56 A CA -0.874 51.249 52.037 0.143 0.000 0.876 56 A CB 0.190 19.358 19.000 0.279 0.000 1.133 56 A HN 0.249 8.467 8.150 0.114 0.000 0.533 57 L N 3.962 125.243 121.223 0.098 0.000 2.543 57 L HA 0.045 nan 4.340 nan 0.000 0.285 57 L C -0.962 175.976 176.870 0.113 0.000 1.236 57 L CA -2.083 52.820 54.840 0.104 0.000 0.871 57 L CB -0.435 41.680 42.059 0.093 0.000 1.121 57 L HN 0.312 8.589 8.230 0.077 0.000 0.501 58 P HA 0.273 nan 4.420 nan 0.000 0.277 58 P C -2.008 175.330 177.300 0.063 0.000 1.240 58 P CA -0.850 62.297 63.100 0.078 0.000 0.798 58 P CB 0.779 32.492 31.700 0.021 0.000 0.979 59 L N 0.283 121.522 121.223 0.027 0.000 2.325 59 L HA 0.560 nan 4.340 nan 0.000 0.281 59 L C -1.681 175.147 176.870 -0.070 0.000 1.004 59 L CA -1.186 53.649 54.840 -0.008 0.000 0.823 59 L CB 2.196 44.252 42.059 -0.005 0.000 1.236 59 L HN 0.163 8.321 8.230 0.038 0.095 0.415 60 N N 3.868 122.496 118.700 -0.119 0.000 2.577 60 N HA 0.646 nan 4.740 nan 0.000 0.285 60 N C -1.637 173.744 175.510 -0.215 0.000 1.309 60 N CA -1.839 51.106 53.050 -0.176 0.000 0.798 60 N CB 2.722 41.070 38.487 -0.231 0.000 1.463 60 N HN 0.426 8.752 8.380 -0.091 0.000 0.518 61 I N -0.735 119.702 120.570 -0.223 0.000 2.337 61 I HA 0.044 nan 4.170 nan 0.000 0.291 61 I C 0.366 176.352 176.117 -0.219 0.000 1.046 61 I CA -1.852 59.277 61.300 -0.285 0.000 1.324 61 I CB -2.440 35.418 38.000 -0.236 0.000 1.409 61 I HN 0.090 8.092 8.210 -0.176 0.103 0.494 62 N N 10.066 128.619 118.700 -0.245 0.000 2.699 62 N HA -0.503 nan 4.740 nan 0.000 0.256 62 N C -1.069 174.415 175.510 -0.043 0.000 0.993 62 N CA 1.617 54.578 53.050 -0.149 0.000 0.759 62 N CB -1.045 37.410 38.487 -0.053 0.000 0.906 62 N HN 0.941 9.038 8.380 -0.299 0.105 0.541 63 H N -9.700 109.384 119.070 0.023 0.000 3.631 63 H HA -0.424 nan 4.556 nan 0.000 0.202 63 H C -0.917 174.374 175.328 -0.061 0.000 1.029 63 H CA 1.407 57.504 56.048 0.081 0.000 1.208 63 H CB -1.236 28.642 29.762 0.195 0.000 1.124 63 H HN -0.159 7.951 8.280 -0.381 -0.058 0.329 64 D N 0.414 120.802 120.400 -0.021 0.000 2.371 64 D HA -0.012 nan 4.640 nan 0.000 0.256 64 D C 1.073 177.292 176.300 -0.134 0.000 1.193 64 D CA 0.312 54.276 54.000 -0.060 0.000 0.881 64 D CB 0.438 41.195 40.800 -0.072 0.000 1.143 64 D HN -0.366 7.888 8.370 -0.048 0.087 0.473 65 D N 4.808 125.136 120.400 -0.119 0.000 2.264 65 D HA -0.248 nan 4.640 nan 0.000 0.208 65 D C 0.918 177.135 176.300 -0.139 0.000 0.966 65 D CA 2.429 56.346 54.000 -0.139 0.000 0.864 65 D CB -0.445 40.301 40.800 -0.089 0.000 0.933 65 D HN 0.394 8.719 8.370 -0.074 0.000 0.499 66 T N -7.083 107.379 114.554 -0.152 0.000 3.107 66 T HA 0.117 nan 4.350 nan 0.000 0.249 66 T C -0.235 174.243 174.700 -0.370 0.000 1.096 66 T CA 0.263 62.240 62.100 -0.205 0.000 1.012 66 T CB -0.366 68.396 68.868 -0.176 0.000 0.977 66 T HN 0.180 8.610 8.240 -0.129 -0.268 0.527 67 A N 1.385 124.013 122.820 -0.319 0.000 2.855 67 A HA 0.405 nan 4.320 nan 0.000 0.301 67 A C -1.738 175.791 177.584 -0.093 0.000 1.076 67 A CA -0.864 50.945 52.037 -0.380 0.000 1.004 67 A CB 0.526 19.405 19.000 -0.201 0.000 1.152 67 A HN -0.405 7.430 8.150 -0.222 0.182 0.531 68 V N 1.442 121.316 119.914 -0.067 0.000 2.446 68 V HA -0.003 nan 4.120 nan 0.000 0.276 68 V C 0.331 176.501 176.094 0.126 0.000 1.030 68 V CA 1.495 63.789 62.300 -0.009 0.000 1.033 68 V CB -0.788 31.020 31.823 -0.025 0.000 0.993 68 V HN -0.021 8.029 8.190 -0.134 0.059 0.477 69 V N 1.966 121.870 119.914 -0.016 0.000 3.431 69 V HA 0.567 nan 4.120 nan 0.000 0.253 69 V C -0.828 175.240 176.094 -0.043 0.000 1.184 69 V CA -0.251 61.977 62.300 -0.120 0.000 1.104 69 V CB 1.352 32.841 31.823 -0.558 0.000 0.799 69 V HN 0.246 8.384 8.190 -0.087 0.000 0.462 70 G N -1.643 107.157 108.800 -0.001 0.000 2.604 70 G HA2 0.532 nan 3.960 nan 0.000 0.242 70 G HA3 0.532 nan 3.960 nan 0.000 0.242 70 G C -2.942 172.058 174.900 0.167 0.000 1.208 70 G CA 0.901 46.053 45.100 0.086 0.000 0.912 70 G HN -0.431 7.850 8.290 -0.015 0.000 0.502 71 H N -3.099 115.963 119.070 -0.013 0.000 2.980 71 H HA 0.691 nan 4.556 nan 0.000 0.367 71 H C -2.054 173.281 175.328 0.012 0.000 1.206 71 H CA -2.488 53.563 56.048 0.007 0.000 1.126 71 H CB 2.179 31.952 29.762 0.019 0.000 1.838 71 H HN -0.318 8.265 8.280 0.505 0.000 0.552 72 V N 0.574 120.408 119.914 -0.132 0.000 2.406 72 V HA 0.090 nan 4.120 nan 0.000 0.272 72 V C -1.175 174.742 176.094 -0.294 0.000 1.043 72 V CA -0.607 61.572 62.300 -0.203 0.000 0.915 72 V CB -0.141 31.631 31.823 -0.085 0.000 0.988 72 V HN 0.368 8.455 8.190 0.008 0.108 0.466 73 A N 7.991 130.616 122.820 -0.326 0.000 1.975 73 A HA 0.160 nan 4.320 nan 0.000 0.215 73 A C -1.041 176.586 177.584 0.072 0.000 1.170 73 A CA 1.583 53.527 52.037 -0.156 0.000 0.656 73 A CB 0.982 19.915 19.000 -0.111 0.000 0.821 73 A HN 0.766 8.641 8.150 -0.293 0.098 0.449 74 A N -2.942 119.927 122.820 0.082 0.000 2.549 74 A HA 0.362 nan 4.320 nan 0.000 0.297 74 A C -2.328 175.294 177.584 0.064 0.000 1.061 74 A CA -0.537 51.586 52.037 0.143 0.000 0.690 74 A CB 2.700 21.899 19.000 0.332 0.000 1.287 74 A HN -0.205 7.952 8.150 0.011 0.000 0.402 75 M N 0.185 119.805 119.600 0.033 0.000 2.326 75 M HA 0.551 nan 4.480 nan 0.000 0.292 75 M C -1.548 174.766 176.300 0.023 0.000 1.081 75 M CA -0.415 54.869 55.300 -0.026 0.000 0.919 75 M CB 3.481 35.983 32.600 -0.165 0.000 1.634 75 M HN 0.423 9.116 8.290 0.042 -0.377 0.451 76 Q N 3.618 123.462 119.800 0.074 0.000 2.296 76 Q HA 0.250 nan 4.340 nan 0.000 0.254 76 Q C -1.969 174.118 176.000 0.146 0.000 0.936 76 Q CA -0.116 55.744 55.803 0.095 0.000 0.834 76 Q CB 3.832 32.622 28.738 0.086 0.000 1.340 76 Q HN 0.685 9.011 8.270 0.093 0.000 0.428 77 S N 6.654 122.443 115.700 0.148 0.000 2.488 77 S HA 0.396 nan 4.470 nan 0.000 0.278 77 S C 0.396 175.104 174.600 0.180 0.000 1.259 77 S CA 0.486 58.816 58.200 0.218 0.000 1.061 77 S CB 0.241 63.586 63.200 0.241 0.000 0.910 77 S HN 0.260 8.641 8.310 0.119 0.000 0.491 78 V N 1.691 121.714 119.914 0.181 0.000 3.181 78 V HA 0.502 nan 4.120 nan 0.000 0.314 78 V C 0.633 176.799 176.094 0.121 0.000 1.173 78 V CA -3.196 59.184 62.300 0.132 0.000 1.052 78 V CB 1.638 33.555 31.823 0.157 0.000 1.123 78 V HN 0.902 9.193 8.190 0.168 0.000 0.454 79 R N 1.356 121.903 120.500 0.078 0.000 2.117 79 R HA -0.354 nan 4.340 nan 0.000 0.243 79 R C 0.474 176.803 176.300 0.048 0.000 1.143 79 R CA 2.635 58.779 56.100 0.074 0.000 0.968 79 R CB -0.142 30.181 30.300 0.039 0.000 0.863 79 R HN 0.661 8.970 8.270 0.065 0.000 0.444 80 D N -6.187 114.147 120.400 -0.111 0.000 2.339 80 D HA 0.035 nan 4.640 nan 0.000 0.217 80 D C -0.121 175.760 176.300 -0.697 0.000 1.050 80 D CA 0.094 53.910 54.000 -0.308 0.000 0.856 80 D CB 0.226 40.803 40.800 -0.371 0.000 0.922 80 D HN 0.013 8.307 8.370 -0.093 0.020 0.518 81 G N -3.295 104.960 108.800 -0.908 0.000 2.368 81 G HA2 -0.054 nan 3.960 nan 0.000 0.269 81 G HA3 -0.054 nan 3.960 nan 0.000 0.269 81 G C -3.264 171.132 174.900 -0.840 0.000 1.291 81 G CA -0.037 44.064 45.100 -1.665 0.000 0.903 81 G HN -0.667 7.185 8.290 -0.474 0.153 0.483 82 L N -0.441 120.538 121.223 -0.406 0.000 2.325 82 L HA 0.991 nan 4.340 nan 0.000 0.278 82 L C -2.172 174.880 176.870 0.303 0.000 1.023 82 L CA -2.487 52.390 54.840 0.062 0.000 0.811 82 L CB 3.173 45.293 42.059 0.103 0.000 1.249 82 L HN 0.254 8.091 8.230 -0.477 0.107 0.431 83 F N 7.156 127.162 119.950 0.094 0.000 2.546 83 F HA 0.746 nan 4.527 nan 0.000 0.320 83 F C -2.094 173.630 175.800 -0.127 0.000 1.076 83 F CA -1.890 56.056 58.000 -0.090 0.000 0.928 83 F CB 4.206 43.072 39.000 -0.224 0.000 1.189 83 F HN 0.220 8.577 8.300 0.278 0.110 0.465 84 C N 3.694 122.682 119.300 -0.519 0.000 2.994 84 C HA 0.963 nan 4.460 nan 0.000 0.304 84 C C -2.569 172.282 174.990 -0.232 0.000 1.273 84 C CA -3.465 55.411 59.018 -0.236 0.000 1.537 84 C CB 4.335 31.938 27.740 -0.229 0.000 2.001 84 C HN 0.919 8.377 8.230 -1.286 0.000 0.471 85 L N 1.754 122.950 121.223 -0.045 0.000 2.457 85 L HA 0.754 nan 4.340 nan 0.000 0.266 85 L C -1.711 175.108 176.870 -0.084 0.000 0.979 85 L CA -0.392 54.436 54.840 -0.020 0.000 0.857 85 L CB 2.615 44.730 42.059 0.095 0.000 1.213 85 L HN 0.616 8.832 8.230 -0.023 0.000 0.418 86 G N 3.492 112.235 108.800 -0.095 0.000 2.511 86 G HA2 0.555 nan 3.960 nan 0.000 0.318 86 G HA3 0.555 nan 3.960 nan 0.000 0.318 86 G C -3.190 171.677 174.900 -0.054 0.000 1.210 86 G CA -1.439 43.588 45.100 -0.122 0.000 0.969 86 G HN 0.975 9.104 8.290 -0.090 0.106 0.484 87 C N 1.958 121.205 119.300 -0.089 0.000 2.364 87 C HA 0.775 nan 4.460 nan 0.000 0.324 87 C C -0.578 174.415 174.990 0.004 0.000 1.234 87 C CA -1.567 57.403 59.018 -0.081 0.000 1.417 87 C CB 1.225 28.915 27.740 -0.084 0.000 2.101 87 C HN 0.336 8.466 8.230 -0.167 0.000 0.466 88 V N 10.277 130.171 119.914 -0.033 0.000 2.341 88 V HA 0.079 nan 4.120 nan 0.000 0.248 88 V C 0.125 176.205 176.094 -0.022 0.000 1.107 88 V CA 0.334 62.644 62.300 0.016 0.000 1.069 88 V CB -1.167 30.719 31.823 0.104 0.000 1.177 88 V HN 0.580 8.728 8.190 -0.069 0.000 0.492 89 T N 2.451 116.998 114.554 -0.012 0.000 3.069 89 T HA 0.101 nan 4.350 nan 0.000 0.252 89 T C 0.403 175.092 174.700 -0.017 0.000 1.053 89 T CA -0.276 61.802 62.100 -0.038 0.000 0.964 89 T CB 0.219 69.051 68.868 -0.060 0.000 1.005 89 T HN 0.089 8.339 8.240 0.016 0.000 0.532 90 S N 3.143 118.849 115.700 0.010 0.000 2.443 90 S HA 0.250 nan 4.470 nan 0.000 0.284 90 S C -0.741 173.858 174.600 -0.001 0.000 1.206 90 S CA -2.666 55.545 58.200 0.018 0.000 1.074 90 S CB 0.586 63.797 63.200 0.018 0.000 0.963 90 S HN -0.526 7.794 8.310 0.016 0.000 0.501 91 P HA -0.247 nan 4.420 nan 0.000 0.214 91 P C 1.429 178.689 177.300 -0.067 0.000 1.163 91 P CA 2.702 65.780 63.100 -0.037 0.000 0.889 91 P CB 0.230 31.918 31.700 -0.020 0.000 0.790 92 R N -3.347 117.127 120.500 -0.044 0.000 2.073 92 R HA -0.289 nan 4.340 nan 0.000 0.234 92 R C 2.255 178.420 176.300 -0.224 0.000 1.134 92 R CA 3.600 59.661 56.100 -0.065 0.000 0.952 92 R CB -0.175 30.168 30.300 0.071 0.000 0.850 92 R HN -0.307 8.263 8.270 -0.000 -0.301 0.433 93 F N 0.889 120.494 119.950 -0.574 0.000 2.102 93 F HA -0.284 nan 4.527 nan 0.000 0.298 93 F C 1.293 176.861 175.800 -0.387 0.000 1.105 93 F CA 3.162 60.672 58.000 -0.817 0.000 1.239 93 F CB 0.067 38.443 39.000 -1.041 0.000 0.991 93 F HN -0.765 7.387 8.300 -0.247 0.000 0.474 94 L N -2.380 118.667 121.223 -0.292 0.000 2.127 94 L HA -0.502 nan 4.340 nan 0.000 0.211 94 L C 2.193 178.867 176.870 -0.326 0.000 1.089 94 L CA 3.074 57.739 54.840 -0.290 0.000 0.757 94 L CB -0.580 41.407 42.059 -0.119 0.000 0.899 94 L HN 0.392 8.564 8.230 -0.098 0.000 0.434 95 E N 0.097 120.131 120.200 -0.275 0.000 2.076 95 E HA -0.216 nan 4.350 nan 0.000 0.190 95 E C 2.196 178.618 176.600 -0.298 0.000 0.979 95 E CA 2.479 58.737 56.400 -0.236 0.000 0.807 95 E CB -0.538 29.067 29.700 -0.159 0.000 0.761 95 E HN -0.187 7.912 8.360 -0.241 0.117 0.454 96 I N -0.036 120.322 120.570 -0.354 0.000 2.163 96 I HA -0.525 nan 4.170 nan 0.000 0.243 96 I C 1.828 177.650 176.117 -0.492 0.000 1.085 96 I CA 4.395 65.477 61.300 -0.363 0.000 1.347 96 I CB -0.122 37.680 38.000 -0.330 0.000 1.044 96 I HN 0.061 7.979 8.210 -0.363 0.074 0.408 97 V N -0.915 118.612 119.914 -0.645 0.000 2.407 97 V HA -0.437 nan 4.120 nan 0.000 0.248 97 V C 2.375 178.094 176.094 -0.625 0.000 1.055 97 V CA 4.147 66.024 62.300 -0.705 0.000 1.049 97 V CB -1.354 30.085 31.823 -0.639 0.000 0.662 97 V HN 0.223 7.970 8.190 -0.739 0.000 0.455 98 R N -0.235 120.001 120.500 -0.441 0.000 2.070 98 R HA -0.314 nan 4.340 nan 0.000 0.233 98 R C 2.098 178.196 176.300 -0.337 0.000 1.137 98 R CA 3.228 59.129 56.100 -0.331 0.000 0.945 98 R CB -0.478 29.674 30.300 -0.247 0.000 0.845 98 R HN -0.279 7.652 8.270 -0.419 0.087 0.430 99 R N -1.980 118.323 120.500 -0.328 0.000 2.080 99 R HA -0.274 nan 4.340 nan 0.000 0.236 99 R C 2.094 178.186 176.300 -0.346 0.000 1.137 99 R CA 2.729 58.659 56.100 -0.284 0.000 0.943 99 R CB -0.264 29.887 30.300 -0.247 0.000 0.846 99 R HN -0.022 8.053 8.270 -0.326 0.000 0.431 100 A N -2.845 119.675 122.820 -0.501 0.000 1.933 100 A HA -0.125 nan 4.320 nan 0.000 0.218 100 A C 2.686 179.834 177.584 -0.727 0.000 1.175 100 A CA 2.744 54.407 52.037 -0.623 0.000 0.628 100 A CB -0.378 18.111 19.000 -0.851 0.000 0.814 100 A HN 0.138 7.972 8.150 -0.528 0.000 0.444 101 S N -1.100 114.081 115.700 -0.865 0.000 2.399 101 S HA -0.304 nan 4.470 nan 0.000 0.231 101 S C 2.438 176.910 174.600 -0.214 0.000 1.022 101 S CA 3.321 61.237 58.200 -0.472 0.000 0.983 101 S CB -0.693 62.303 63.200 -0.340 0.000 0.803 101 S HN -0.115 7.557 8.310 -0.893 0.103 0.480 102 E N 1.098 121.159 120.200 -0.231 0.000 2.265 102 E HA -0.192 nan 4.350 nan 0.000 0.196 102 E C 0.847 177.385 176.600 -0.104 0.000 0.996 102 E CA 1.923 58.236 56.400 -0.145 0.000 0.832 102 E CB -0.476 29.137 29.700 -0.146 0.000 0.756 102 E HN -0.510 7.565 8.360 -0.299 0.106 0.491 103 K N -3.317 117.014 120.400 -0.114 0.000 2.373 103 K HA 0.165 nan 4.320 nan 0.000 0.202 103 K C -0.701 175.894 176.600 -0.010 0.000 1.025 103 K CA -1.519 54.731 56.287 -0.062 0.000 1.115 103 K CB 0.305 32.762 32.500 -0.072 0.000 0.858 103 K HN -0.387 7.577 8.250 -0.176 0.181 0.525 104 S N -0.063 115.650 115.700 0.021 0.000 2.462 104 S HA 0.121 nan 4.470 nan 0.000 0.294 104 S C 0.446 175.066 174.600 0.034 0.000 1.144 104 S CA -1.796 56.447 58.200 0.071 0.000 1.088 104 S CB 1.298 64.607 63.200 0.182 0.000 1.009 104 S HN -0.623 7.684 8.310 -0.005 0.000 0.484 105 E N 7.440 127.654 120.200 0.024 0.000 2.435 105 E HA -0.177 nan 4.350 nan 0.000 0.195 105 E C 1.399 178.006 176.600 0.011 0.000 1.029 105 E CA 1.932 58.339 56.400 0.012 0.000 0.865 105 E CB -0.257 29.448 29.700 0.008 0.000 0.833 105 E HN 0.768 9.144 8.360 0.027 0.000 0.510 106 L N 0.468 121.698 121.223 0.013 0.000 2.007 106 L HA -0.230 nan 4.340 nan 0.000 0.205 106 L C 2.099 178.974 176.870 0.010 0.000 1.073 106 L CA 3.170 58.011 54.840 0.003 0.000 0.744 106 L CB 0.012 42.060 42.059 -0.018 0.000 0.898 106 L HN -0.398 7.792 8.230 0.021 0.053 0.435 107 V N -0.630 119.297 119.914 0.022 0.000 2.282 107 V HA -0.536 nan 4.120 nan 0.000 0.249 107 V C 2.341 178.442 176.094 0.011 0.000 1.057 107 V CA 4.058 66.372 62.300 0.023 0.000 1.032 107 V CB -1.017 30.840 31.823 0.056 0.000 0.645 107 V HN -0.438 7.775 8.190 0.037 0.000 0.447 108 S N -0.029 115.676 115.700 0.008 0.000 2.387 108 S HA -0.260 nan 4.470 nan 0.000 0.230 108 S C 1.457 176.060 174.600 0.005 0.000 1.035 108 S CA 2.970 61.170 58.200 0.001 0.000 1.014 108 S CB -0.433 62.766 63.200 -0.002 0.000 0.836 108 S HN -0.249 8.069 8.310 0.013 0.000 0.466 109 R N -1.405 119.101 120.500 0.010 0.000 2.189 109 R HA -0.110 nan 4.340 nan 0.000 0.223 109 R C 0.662 176.974 176.300 0.020 0.000 1.092 109 R CA 0.185 56.292 56.100 0.012 0.000 0.989 109 R CB 0.116 30.423 30.300 0.012 0.000 0.876 109 R HN -0.682 7.480 8.270 0.010 0.114 0.457 110 G N -0.261 108.555 108.800 0.027 0.000 2.855 110 G HA2 -0.311 nan 3.960 nan 0.000 0.352 110 G HA3 -0.311 nan 3.960 nan 0.000 0.352 110 G C -2.202 172.740 174.900 0.070 0.000 1.415 110 G CA -0.615 44.512 45.100 0.046 0.000 0.871 110 G HN -0.439 7.704 8.290 0.022 0.160 0.543 111 P HA 0.093 nan 4.420 nan 0.000 0.302 111 P C -1.162 176.165 177.300 0.046 0.000 1.301 111 P CA -0.497 62.670 63.100 0.111 0.000 0.745 111 P CB 0.515 32.307 31.700 0.154 0.000 1.331 112 V N -4.485 115.440 119.914 0.018 0.000 2.432 112 V HA 0.342 nan 4.120 nan 0.000 0.275 112 V C 1.203 177.293 176.094 -0.007 0.000 1.043 112 V CA -1.105 61.197 62.300 0.004 0.000 0.925 112 V CB -0.455 31.367 31.823 -0.002 0.000 0.985 112 V HN 0.242 8.435 8.190 0.004 0.000 0.466 113 S N 7.832 123.532 115.700 -0.001 0.000 2.206 113 S HA -0.354 nan 4.470 nan 0.000 0.454 113 S C -0.781 173.814 174.600 -0.008 0.000 1.033 113 S CA 3.405 61.604 58.200 -0.002 0.000 2.646 113 S CB -2.587 60.612 63.200 -0.002 0.000 1.946 113 S HN 0.962 9.274 8.310 0.004 0.000 0.522 114 P HA -0.150 nan 4.420 nan 0.000 0.220 114 P C -0.838 176.448 177.300 -0.024 0.000 1.144 114 P CA 0.975 64.068 63.100 -0.010 0.000 0.800 114 P CB 0.274 31.973 31.700 -0.003 0.000 0.772 115 L N -0.676 120.519 121.223 -0.047 0.000 2.305 115 L HA 0.071 nan 4.340 nan 0.000 0.281 115 L C -0.237 176.613 176.870 -0.033 0.000 1.085 115 L CA -0.331 54.449 54.840 -0.101 0.000 0.813 115 L CB 0.760 42.675 42.059 -0.240 0.000 1.157 115 L HN -0.266 7.886 8.230 -0.041 0.054 0.436 116 Q N 3.697 123.489 119.800 -0.014 0.000 2.340 116 Q HA 0.142 nan 4.340 nan 0.000 0.249 116 Q C -1.899 174.182 176.000 0.134 0.000 0.957 116 Q CA -2.719 53.106 55.803 0.035 0.000 0.882 116 Q CB -0.380 28.361 28.738 0.004 0.000 1.235 116 Q HN 0.066 8.300 8.270 -0.060 0.000 0.439 117 P HA -0.061 nan 4.420 nan 0.000 0.268 117 P C -1.857 175.441 177.300 -0.004 0.000 1.205 117 P CA 0.431 63.574 63.100 0.071 0.000 0.771 117 P CB 0.422 32.132 31.700 0.017 0.000 0.858 118 D N 4.247 124.571 120.400 -0.127 0.000 2.328 118 D HA 0.116 nan 4.640 nan 0.000 0.243 118 D C 0.320 176.449 176.300 -0.286 0.000 1.324 118 D CA -0.616 53.221 54.000 -0.272 0.000 0.966 118 D CB 1.071 41.550 40.800 -0.535 0.000 1.324 118 D HN -0.303 7.995 8.370 -0.121 0.000 0.549 119 K N 3.208 123.503 120.400 -0.176 0.000 2.020 119 K HA -0.364 nan 4.320 nan 0.000 0.212 119 K C 1.483 177.991 176.600 -0.154 0.000 1.050 119 K CA 3.621 59.823 56.287 -0.143 0.000 0.929 119 K CB -0.087 32.337 32.500 -0.127 0.000 0.714 119 K HN 0.307 8.471 8.250 -0.144 0.000 0.443 120 V N -0.985 118.816 119.914 -0.188 0.000 2.255 120 V HA -0.298 nan 4.120 nan 0.000 0.247 120 V C 2.084 178.058 176.094 -0.201 0.000 1.051 120 V CA 4.048 66.234 62.300 -0.189 0.000 1.018 120 V CB -0.715 30.993 31.823 -0.191 0.000 0.641 120 V HN -0.131 7.947 8.190 -0.187 0.000 0.445 121 V N -0.819 118.929 119.914 -0.276 0.000 2.332 121 V HA -0.541 nan 4.120 nan 0.000 0.248 121 V C 1.946 177.825 176.094 -0.360 0.000 1.055 121 V CA 4.339 66.439 62.300 -0.334 0.000 1.038 121 V CB -0.720 30.820 31.823 -0.472 0.000 0.651 121 V HN -0.561 7.677 8.190 -0.287 -0.220 0.450 122 E N -0.962 119.012 120.200 -0.375 0.000 2.204 122 E HA -0.351 nan 4.350 nan 0.000 0.194 122 E C 2.556 179.059 176.600 -0.161 0.000 0.989 122 E CA 2.813 59.084 56.400 -0.214 0.000 0.824 122 E CB -0.211 29.404 29.700 -0.142 0.000 0.756 122 E HN 0.205 8.212 8.360 -0.412 0.105 0.477 123 F N 1.696 121.468 119.950 -0.296 0.000 2.118 123 F HA -0.258 nan 4.527 nan 0.000 0.293 123 F C 0.973 176.506 175.800 -0.445 0.000 1.102 123 F CA 3.682 61.492 58.000 -0.316 0.000 1.247 123 F CB 0.407 39.215 39.000 -0.320 0.000 1.017 123 F HN -0.169 7.962 8.300 -0.059 0.134 0.475 124 L N -2.263 118.684 121.223 -0.460 0.000 2.127 124 L HA -0.544 nan 4.340 nan 0.000 0.211 124 L C 2.364 178.733 176.870 -0.834 0.000 1.089 124 L CA 3.165 57.524 54.840 -0.802 0.000 0.757 124 L CB -0.565 40.953 42.059 -0.902 0.000 0.899 124 L HN 0.038 8.107 8.230 -0.269 0.000 0.434 125 S N -1.775 113.608 115.700 -0.528 0.000 2.428 125 S HA -0.180 nan 4.470 nan 0.000 0.230 125 S C 2.049 176.594 174.600 -0.092 0.000 1.014 125 S CA 3.688 61.821 58.200 -0.113 0.000 0.957 125 S CB -0.664 62.576 63.200 0.067 0.000 0.784 125 S HN -0.287 7.727 8.310 -0.454 0.023 0.499 126 G N 0.703 109.349 108.800 -0.257 0.000 2.437 126 G HA2 -0.008 nan 3.960 nan 0.000 0.212 126 G HA3 -0.008 nan 3.960 nan 0.000 0.212 126 G C 0.719 175.464 174.900 -0.258 0.000 1.174 126 G CA 0.948 45.913 45.100 -0.224 0.000 0.811 126 G HN -0.593 7.366 8.290 -0.377 0.104 0.537 127 S N 3.585 118.985 115.700 -0.499 0.000 2.355 127 S HA -0.191 nan 4.470 nan 0.000 0.210 127 S C 1.498 176.089 174.600 -0.016 0.000 1.035 127 S CA 2.932 60.879 58.200 -0.421 0.000 1.011 127 S CB 0.571 63.186 63.200 -0.975 0.000 1.000 127 S HN -0.330 7.540 8.310 -0.734 0.000 0.423 128 Y N -0.212 120.066 120.300 -0.037 0.000 2.735 128 Y HA 0.064 nan 4.550 nan 0.000 0.354 128 Y C -0.967 175.068 175.900 0.226 0.000 1.288 128 Y CA -4.015 54.145 58.100 0.100 0.000 1.836 128 Y CB -2.898 35.653 38.460 0.151 0.000 1.920 128 Y HN -0.375 7.439 8.280 -0.777 0.000 0.438 129 A N 1.554 124.532 122.820 0.265 0.000 2.235 129 A HA 0.098 nan 4.320 nan 0.000 0.208 129 A C -0.558 177.143 177.584 0.195 0.000 1.172 129 A CA 0.586 52.762 52.037 0.232 0.000 0.786 129 A CB -0.109 18.972 19.000 0.135 0.000 0.804 129 A HN 0.080 8.300 8.150 0.204 0.053 0.479 130 G N -3.780 105.133 108.800 0.188 0.000 2.696 130 G HA2 0.609 nan 3.960 nan 0.000 0.295 130 G HA3 0.609 nan 3.960 nan 0.000 0.295 130 G C -3.223 171.727 174.900 0.083 0.000 1.398 130 G CA -0.082 45.088 45.100 0.117 0.000 0.920 130 G HN -0.244 8.112 8.290 0.233 0.074 0.492 131 L N 0.331 121.573 121.223 0.031 0.000 2.375 131 L HA 0.873 nan 4.340 nan 0.000 0.268 131 L C -1.767 175.117 176.870 0.023 0.000 1.058 131 L CA -1.750 53.087 54.840 -0.005 0.000 0.803 131 L CB 2.639 44.658 42.059 -0.066 0.000 1.212 131 L HN 0.323 8.570 8.230 0.027 0.000 0.451 132 S N 0.910 116.622 115.700 0.019 0.000 2.706 132 S HA 0.227 nan 4.470 nan 0.000 0.270 132 S C -1.722 172.958 174.600 0.133 0.000 1.163 132 S CA -0.396 57.861 58.200 0.093 0.000 1.042 132 S CB 1.474 64.773 63.200 0.164 0.000 1.079 132 S HN -0.097 8.201 8.310 -0.019 0.000 0.474 133 L N 5.422 126.731 121.223 0.144 0.000 2.436 133 L HA 0.605 nan 4.340 nan 0.000 0.265 133 L C -0.965 175.997 176.870 0.153 0.000 1.168 133 L CA -0.410 54.520 54.840 0.150 0.000 0.815 133 L CB 1.490 43.656 42.059 0.180 0.000 1.109 133 L HN 0.369 8.676 8.230 0.129 0.000 0.462 134 S N 4.332 120.039 115.700 0.012 0.000 2.596 134 S HA 0.391 nan 4.470 nan 0.000 0.318 134 S C -1.853 172.668 174.600 -0.131 0.000 1.097 134 S CA -1.721 56.365 58.200 -0.190 0.000 1.080 134 S CB 1.079 63.827 63.200 -0.754 0.000 0.991 134 S HN 0.394 8.700 8.310 -0.006 0.000 0.471 135 S N 4.791 120.433 115.700 -0.096 0.000 2.705 135 S HA 0.523 nan 4.470 nan 0.000 0.280 135 S C -1.255 173.214 174.600 -0.219 0.000 1.174 135 S CA -1.667 56.432 58.200 -0.168 0.000 0.823 135 S CB 2.804 65.934 63.200 -0.117 0.000 1.162 135 S HN 0.071 8.334 8.310 -0.079 0.000 0.487 136 R N -0.048 120.187 120.500 -0.442 0.000 2.698 136 R HA -0.213 nan 4.340 nan 0.000 0.266 136 R C 0.485 176.735 176.300 -0.083 0.000 1.026 136 R CA 0.325 56.214 56.100 -0.352 0.000 1.102 136 R CB 0.965 30.890 30.300 -0.624 0.000 0.978 136 R HN 0.318 8.158 8.270 -0.718 0.000 0.436 137 R N 3.313 123.803 120.500 -0.017 0.000 2.402 137 R HA -0.179 nan 4.340 nan 0.000 0.331 137 R C -0.405 175.992 176.300 0.163 0.000 1.040 137 R CA 0.657 56.794 56.100 0.062 0.000 0.980 137 R CB -0.660 29.655 30.300 0.025 0.000 0.967 137 R HN 0.321 8.557 8.270 -0.058 0.000 0.440 138 C N 7.653 127.096 119.300 0.238 0.000 2.158 138 C HA 0.077 nan 4.460 nan 0.000 0.350 138 C C -1.246 173.796 174.990 0.087 0.000 1.064 138 C CA -1.369 57.787 59.018 0.229 0.000 1.507 138 C CB -1.643 26.201 27.740 0.173 0.000 1.934 138 C HN 0.410 8.768 8.230 0.213 0.000 0.479 139 D N 7.138 127.580 120.400 0.071 0.000 2.340 139 D HA 0.114 nan 4.640 nan 0.000 0.240 139 D C -1.143 175.166 176.300 0.015 0.000 1.001 139 D CA -1.407 52.612 54.000 0.033 0.000 0.888 139 D CB 1.955 42.773 40.800 0.030 0.000 1.310 139 D HN -0.457 7.971 8.370 0.096 0.000 0.474 140 D N 1.412 121.812 120.400 0.001 0.000 2.658 140 D HA -0.272 nan 4.640 nan 0.000 0.230 140 D C 0.392 176.688 176.300 -0.005 0.000 1.118 140 D CA 2.003 55.998 54.000 -0.009 0.000 0.848 140 D CB 0.337 41.131 40.800 -0.011 0.000 1.160 140 D HN 0.174 8.546 8.370 0.002 0.000 0.497 141 V N 2.576 122.482 119.914 -0.013 0.000 1.488 141 V HA -0.271 nan 4.120 nan 0.000 0.169 141 V C -1.046 175.045 176.094 -0.005 0.000 2.637 141 V CA 1.258 63.551 62.300 -0.011 0.000 3.452 141 V CB -0.112 31.707 31.823 -0.006 0.000 1.187 141 V HN 0.532 8.708 8.190 -0.023 0.000 1.173 142 E N -0.174 120.030 120.200 0.006 0.000 2.408 142 E HA 0.343 nan 4.350 nan 0.000 0.275 142 E C -2.055 174.569 176.600 0.040 0.000 0.935 142 E CA -0.407 56.012 56.400 0.031 0.000 0.775 142 E CB 2.792 32.529 29.700 0.062 0.000 1.277 142 E HN -0.296 8.067 8.360 0.005 0.000 0.455 153 T N -1.157 113.326 114.554 -0.119 0.000 3.296 153 T HA 0.474 nan 4.350 nan 0.000 0.333 153 T C -1.624 172.925 174.700 -0.251 0.000 1.280 153 T CA -1.391 60.639 62.100 -0.117 0.000 1.558 153 T CB 0.724 69.563 68.868 -0.048 0.000 0.929 153 T HN -0.244 7.915 8.240 -0.135 0.000 0.596 154 P HA 0.076 nan 4.420 nan 0.000 0.221 154 P C -1.159 175.664 177.300 -0.794 0.000 1.150 154 P CA 0.479 63.014 63.100 -0.943 0.000 0.800 154 P CB 0.448 31.033 31.700 -1.858 0.000 0.787 155 F N -1.332 118.455 119.950 -0.272 0.000 2.390 155 F HA 0.085 nan 4.527 nan 0.000 0.361 155 F C 0.440 176.185 175.800 -0.092 0.000 1.124 155 F CA -0.638 57.287 58.000 -0.126 0.000 1.149 155 F CB 0.462 39.450 39.000 -0.020 0.000 1.160 155 F HN -0.227 8.295 8.300 -0.201 -0.343 0.501 156 K N 7.029 127.460 120.400 0.052 0.000 2.078 156 K HA 0.016 nan 4.320 nan 0.000 0.203 156 K C -0.699 175.997 176.600 0.160 0.000 1.043 156 K CA 1.247 57.562 56.287 0.047 0.000 0.960 156 K CB 1.816 34.293 32.500 -0.039 0.000 0.761 156 K HN 0.531 8.784 8.250 0.006 0.000 0.448 157 H N -8.915 110.224 119.070 0.114 0.000 2.969 157 H HA 0.295 nan 4.556 nan 0.000 0.304 157 H C -2.640 172.745 175.328 0.095 0.000 1.400 157 H CA -0.832 55.270 56.048 0.089 0.000 1.182 157 H CB 2.523 32.328 29.762 0.072 0.000 1.865 157 H HN -0.533 7.688 8.280 -0.098 0.000 0.512 158 V N -2.349 117.710 119.914 0.243 0.000 2.769 158 V HA 0.678 nan 4.120 nan 0.000 0.312 158 V C -1.790 174.369 176.094 0.107 0.000 1.058 158 V CA -2.204 60.168 62.300 0.120 0.000 0.952 158 V CB 2.772 34.610 31.823 0.026 0.000 1.019 158 V HN 0.197 8.527 8.190 0.233 0.000 0.445 159 A N 2.460 125.246 122.820 -0.057 0.000 2.422 159 A HA 0.940 nan 4.320 nan 0.000 0.302 159 A C -2.095 175.384 177.584 -0.175 0.000 1.041 159 A CA -1.607 50.286 52.037 -0.241 0.000 0.708 159 A CB 2.961 21.459 19.000 -0.836 0.000 1.257 159 A HN 0.312 8.336 8.150 -0.052 0.095 0.414 160 L N 1.827 122.963 121.223 -0.146 0.000 2.276 160 L HA 0.663 nan 4.340 nan 0.000 0.286 160 L C -0.965 175.844 176.870 -0.102 0.000 1.061 160 L CA -0.695 54.123 54.840 -0.037 0.000 0.807 160 L CB 0.152 42.238 42.059 0.045 0.000 1.177 160 L HN 0.853 8.865 8.230 -0.187 0.106 0.429 161 C N 0.704 120.021 119.300 0.029 0.000 3.318 161 C HA 0.457 nan 4.460 nan 0.000 0.322 161 C C 0.076 175.154 174.990 0.147 0.000 1.398 161 C CA -1.774 57.266 59.018 0.037 0.000 1.339 161 C CB 2.326 30.073 27.740 0.011 0.000 1.668 161 C HN 1.122 9.308 8.230 0.099 0.103 0.462 162 S N 0.930 116.716 115.700 0.144 0.000 2.365 162 S HA -0.320 nan 4.470 nan 0.000 0.225 162 S C -0.271 174.396 174.600 0.112 0.000 1.039 162 S CA 2.882 61.166 58.200 0.141 0.000 1.033 162 S CB -0.158 63.107 63.200 0.107 0.000 0.887 162 S HN 0.294 8.673 8.310 0.114 0.000 0.447 163 V N -6.247 113.725 119.914 0.096 0.000 3.206 163 V HA 0.211 nan 4.120 nan 0.000 0.305 163 V C -1.351 174.793 176.094 0.084 0.000 1.257 163 V CA -2.115 60.236 62.300 0.086 0.000 1.057 163 V CB 2.708 34.572 31.823 0.068 0.000 1.075 163 V HN -0.923 7.323 8.190 0.093 0.000 0.443 164 G N -1.491 107.357 108.800 0.079 0.000 2.489 164 G HA2 0.469 nan 3.960 nan 0.000 0.327 164 G HA3 0.469 nan 3.960 nan 0.000 0.327 164 G C 0.281 175.222 174.900 0.068 0.000 1.189 164 G CA -1.357 43.791 45.100 0.081 0.000 0.962 164 G HN 0.126 8.463 8.290 0.077 0.000 0.486 165 R N -0.365 120.178 120.500 0.072 0.000 2.161 165 R HA -0.166 nan 4.340 nan 0.000 0.213 165 R C -0.007 176.317 176.300 0.040 0.000 1.055 165 R CA 1.459 57.589 56.100 0.051 0.000 0.996 165 R CB 0.510 30.842 30.300 0.052 0.000 0.901 165 R HN 0.418 8.741 8.270 0.090 0.000 0.456 166 R N -0.796 119.736 120.500 0.053 0.000 2.229 166 R HA 0.067 nan 4.340 nan 0.000 0.328 166 R C -0.824 175.509 176.300 0.056 0.000 1.009 166 R CA -1.024 55.106 56.100 0.050 0.000 0.864 166 R CB 0.678 31.016 30.300 0.063 0.000 1.085 166 R HN -0.211 8.075 8.270 0.066 0.024 0.453 167 R N 2.903 123.432 120.500 0.049 0.000 2.694 167 R HA -0.163 nan 4.340 nan 0.000 0.268 167 R C 0.674 177.064 176.300 0.149 0.000 1.061 167 R CA 0.652 56.811 56.100 0.098 0.000 1.133 167 R CB 0.458 30.796 30.300 0.062 0.000 1.020 167 R HN 0.653 8.939 8.270 0.026 0.000 0.475 168 G N -1.467 107.456 108.800 0.206 0.000 2.143 168 G HA2 -0.272 nan 3.960 nan 0.000 0.249 168 G HA3 -0.272 nan 3.960 nan 0.000 0.249 168 G C -0.211 174.779 174.900 0.150 0.000 0.981 168 G CA 0.694 45.897 45.100 0.172 0.000 0.665 168 G HN -0.155 8.689 8.290 0.252 -0.402 0.528 169 T N -3.665 110.960 114.554 0.117 0.000 3.260 169 T HA 0.144 nan 4.350 nan 0.000 0.254 169 T C -0.074 174.664 174.700 0.062 0.000 0.951 169 T CA -2.409 59.734 62.100 0.070 0.000 0.918 169 T CB -0.594 68.306 68.868 0.053 0.000 1.098 169 T HN -0.491 7.778 8.240 0.118 0.042 0.563 170 L N 0.714 122.002 121.223 0.109 0.000 2.529 170 L HA -0.124 nan 4.340 nan 0.000 0.287 170 L C -0.849 176.070 176.870 0.082 0.000 1.241 170 L CA 0.425 55.338 54.840 0.122 0.000 0.857 170 L CB 0.567 42.726 42.059 0.168 0.000 1.113 170 L HN -0.533 7.696 8.230 0.141 0.086 0.504 171 A N 5.015 127.874 122.820 0.065 0.000 2.271 171 A HA 0.279 nan 4.320 nan 0.000 0.317 171 A C -0.989 176.554 177.584 -0.068 0.000 1.245 171 A CA -1.158 50.835 52.037 -0.074 0.000 0.857 171 A CB 1.353 20.275 19.000 -0.130 0.000 1.175 171 A HN -0.170 7.962 8.150 0.109 0.083 0.512 172 V N 6.228 126.103 119.914 -0.065 0.000 2.333 172 V HA 0.214 nan 4.120 nan 0.000 0.274 172 V C -1.355 174.719 176.094 -0.033 0.000 1.028 172 V CA -0.507 61.795 62.300 0.005 0.000 0.851 172 V CB 0.408 32.169 31.823 -0.102 0.000 1.000 172 V HN 0.265 8.445 8.190 -0.017 0.000 0.456 173 Y N 6.832 127.282 120.300 0.251 0.000 2.323 173 Y HA 0.519 nan 4.550 nan 0.000 0.331 173 Y C -0.823 175.321 175.900 0.407 0.000 1.092 173 Y CA -1.088 57.169 58.100 0.262 0.000 1.150 173 Y CB 2.202 40.758 38.460 0.160 0.000 1.200 173 Y HN 0.250 8.795 8.280 0.441 0.000 0.472 174 G N -0.040 109.058 108.800 0.496 0.000 2.646 174 G HA2 0.312 nan 3.960 nan 0.000 0.291 174 G HA3 0.312 nan 3.960 nan 0.000 0.291 174 G C -1.544 173.542 174.900 0.311 0.000 1.445 174 G CA -0.661 44.688 45.100 0.415 0.000 0.814 174 G HN 0.721 9.175 8.290 0.444 0.103 0.495 175 R N -1.388 119.207 120.500 0.158 0.000 2.276 175 R HA -0.104 nan 4.340 nan 0.000 0.196 175 R C -1.155 175.321 176.300 0.293 0.000 0.961 175 R CA 0.554 56.771 56.100 0.194 0.000 1.024 175 R CB 0.576 30.898 30.300 0.037 0.000 0.940 175 R HN 0.349 8.621 8.270 0.003 0.000 0.480 176 D N -4.159 116.341 120.400 0.166 0.000 2.593 176 D HA 0.376 nan 4.640 nan 0.000 0.251 176 D C -1.406 174.765 176.300 -0.215 0.000 1.140 176 D CA -3.783 50.196 54.000 -0.036 0.000 0.855 176 D CB 2.686 43.526 40.800 0.067 0.000 1.267 176 D HN -0.837 7.595 8.370 0.199 0.058 0.532 177 P HA -0.153 nan 4.420 nan 0.000 0.221 177 P C 0.799 177.938 177.300 -0.268 0.000 1.145 177 P CA 1.954 64.566 63.100 -0.814 0.000 0.795 177 P CB 0.255 30.949 31.700 -1.677 0.000 0.775 178 E N -1.713 118.441 120.200 -0.077 0.000 2.046 178 E HA -0.212 nan 4.350 nan 0.000 0.190 178 E C 1.754 178.405 176.600 0.085 0.000 0.982 178 E CA 2.960 59.420 56.400 0.100 0.000 0.800 178 E CB -0.871 28.909 29.700 0.134 0.000 0.756 178 E HN -0.576 7.924 8.360 -0.133 -0.220 0.449 179 W N 0.636 121.907 121.300 -0.048 0.000 2.332 179 W HA -0.338 nan 4.660 nan 0.000 0.321 179 W C 2.716 179.210 176.519 -0.043 0.000 1.219 179 W CA 4.088 61.411 57.345 -0.037 0.000 1.277 179 W CB 0.034 29.481 29.460 -0.022 0.000 1.161 179 W HN -0.547 7.905 8.180 0.242 -0.127 0.476 180 V N 1.013 121.012 119.914 0.142 0.000 2.282 180 V HA -0.567 nan 4.120 nan 0.000 0.249 180 V C 1.648 177.678 176.094 -0.107 0.000 1.057 180 V CA 4.035 66.301 62.300 -0.057 0.000 1.032 180 V CB -0.641 31.293 31.823 0.185 0.000 0.645 180 V HN 0.012 8.427 8.190 0.374 0.000 0.447 181 M N -0.322 119.302 119.600 0.041 0.000 2.106 181 M HA -0.474 nan 4.480 nan 0.000 0.259 181 M C 2.039 178.322 176.300 -0.027 0.000 1.068 181 M CA 3.752 59.119 55.300 0.112 0.000 1.100 181 M CB -0.152 32.502 32.600 0.090 0.000 1.351 181 M HN -0.560 7.754 8.290 0.041 0.000 0.404 182 Q N -3.821 115.881 119.800 -0.164 0.000 2.500 182 Q HA -0.273 nan 4.340 nan 0.000 0.213 182 Q C 2.265 178.054 176.000 -0.351 0.000 0.974 182 Q CA 2.193 57.864 55.803 -0.220 0.000 0.918 182 Q CB -0.948 27.659 28.738 -0.217 0.000 0.980 182 Q HN -0.053 8.115 8.270 -0.162 0.006 0.505 183 R N 0.260 120.426 120.500 -0.556 0.000 2.148 183 R HA -0.218 nan 4.340 nan 0.000 0.223 183 R C 0.178 176.108 176.300 -0.617 0.000 1.088 183 R CA 1.724 57.380 56.100 -0.740 0.000 0.985 183 R CB 0.216 29.881 30.300 -1.058 0.000 0.880 183 R HN -0.342 7.404 8.270 -0.542 0.199 0.451 184 F N -1.860 118.004 119.950 -0.143 0.000 2.375 184 F HA 0.298 nan 4.527 nan 0.000 0.362 184 F C -1.345 174.416 175.800 -0.065 0.000 1.129 184 F CA -2.620 55.336 58.000 -0.073 0.000 1.154 184 F CB -0.692 38.275 39.000 -0.055 0.000 1.205 184 F HN -0.819 7.283 8.300 -0.270 0.036 0.513 185 P HA -0.235 nan 4.420 nan 0.000 0.217 185 P C 0.394 177.739 177.300 0.076 0.000 1.148 185 P CA 2.130 65.259 63.100 0.047 0.000 0.828 185 P CB 0.061 31.782 31.700 0.036 0.000 0.783 186 D N -2.884 117.606 120.400 0.151 0.000 2.117 186 D HA -0.234 nan 4.640 nan 0.000 0.197 186 D C 0.525 176.881 176.300 0.094 0.000 0.987 186 D CA 1.949 56.037 54.000 0.147 0.000 0.829 186 D CB -0.189 40.770 40.800 0.266 0.000 0.961 186 D HN 0.215 8.689 8.370 0.222 0.030 0.460 187 L N -0.992 120.262 121.223 0.051 0.000 2.516 187 L HA -0.203 nan 4.340 nan 0.000 0.288 187 L C 0.045 176.887 176.870 -0.047 0.000 1.246 187 L CA 0.583 55.383 54.840 -0.066 0.000 0.844 187 L CB 0.284 42.205 42.059 -0.231 0.000 1.106 187 L HN -0.712 7.567 8.230 0.082 0.000 0.509 188 T N -3.859 110.660 114.554 -0.059 0.000 2.930 188 T HA 0.320 nan 4.350 nan 0.000 0.290 188 T C 0.423 175.089 174.700 -0.057 0.000 1.052 188 T CA -2.110 59.965 62.100 -0.043 0.000 1.017 188 T CB 3.476 72.329 68.868 -0.024 0.000 1.137 188 T HN -0.102 8.315 8.240 -0.078 -0.223 0.511 189 A N 0.879 123.672 122.820 -0.046 0.000 1.903 189 A HA -0.268 nan 4.320 nan 0.000 0.219 189 A C 2.037 179.587 177.584 -0.057 0.000 1.191 189 A CA 3.414 55.421 52.037 -0.049 0.000 0.638 189 A CB -0.764 18.213 19.000 -0.038 0.000 0.823 189 A HN 0.572 8.700 8.150 -0.037 0.000 0.451 190 A N -2.961 119.831 122.820 -0.048 0.000 1.933 190 A HA -0.242 nan 4.320 nan 0.000 0.218 190 A C 2.300 179.848 177.584 -0.059 0.000 1.175 190 A CA 2.882 54.890 52.037 -0.048 0.000 0.628 190 A CB -0.898 18.082 19.000 -0.032 0.000 0.814 190 A HN 0.290 8.411 8.150 -0.040 0.005 0.444 191 D N -0.971 119.390 120.400 -0.065 0.000 2.088 191 D HA -0.288 nan 4.640 nan 0.000 0.191 191 D C 2.601 178.832 176.300 -0.114 0.000 0.992 191 D CA 3.249 57.197 54.000 -0.087 0.000 0.831 191 D CB -0.466 40.263 40.800 -0.118 0.000 0.973 191 D HN -0.739 7.486 8.370 -0.058 0.110 0.447 192 R N -1.485 118.940 120.500 -0.124 0.000 2.139 192 R HA -0.400 nan 4.340 nan 0.000 0.243 192 R C 2.160 178.387 176.300 -0.122 0.000 1.145 192 R CA 3.120 59.156 56.100 -0.106 0.000 0.976 192 R CB -0.315 29.940 30.300 -0.075 0.000 0.866 192 R HN 0.041 8.241 8.270 -0.117 0.000 0.449 193 D N -1.123 119.204 120.400 -0.120 0.000 2.084 193 D HA -0.223 nan 4.640 nan 0.000 0.194 193 D C 2.070 178.269 176.300 -0.168 0.000 0.990 193 D CA 3.481 57.393 54.000 -0.147 0.000 0.826 193 D CB -0.623 40.114 40.800 -0.105 0.000 0.971 193 D HN -0.135 8.056 8.370 -0.099 0.120 0.453 194 G N -0.668 108.062 108.800 -0.116 0.000 2.469 194 G HA2 -0.346 nan 3.960 nan 0.000 0.219 194 G HA3 -0.346 nan 3.960 nan 0.000 0.219 194 G C 1.800 176.635 174.900 -0.109 0.000 1.150 194 G CA 2.153 47.195 45.100 -0.095 0.000 0.763 194 G HN -0.397 7.835 8.290 -0.095 0.000 0.561 195 L N 1.158 122.325 121.223 -0.093 0.000 1.988 195 L HA -0.411 nan 4.340 nan 0.000 0.207 195 L C 1.806 178.474 176.870 -0.337 0.000 1.071 195 L CA 2.763 57.594 54.840 -0.015 0.000 0.744 195 L CB -0.372 41.766 42.059 0.131 0.000 0.893 195 L HN -0.426 7.741 8.230 -0.091 0.008 0.433 196 R N -0.966 119.146 120.500 -0.646 0.000 2.103 196 R HA -0.491 nan 4.340 nan 0.000 0.242 196 R C 2.237 177.894 176.300 -1.072 0.000 1.142 196 R CA 3.454 58.618 56.100 -1.559 0.000 0.960 196 R CB -0.087 29.611 30.300 -1.003 0.000 0.858 196 R HN 0.328 8.271 8.270 -0.362 0.111 0.439 197 A N -2.188 120.315 122.820 -0.528 0.000 1.972 197 A HA -0.169 nan 4.320 nan 0.000 0.219 197 A C 1.799 179.253 177.584 -0.218 0.000 1.169 197 A CA 2.434 54.288 52.037 -0.304 0.000 0.635 197 A CB -0.892 17.996 19.000 -0.187 0.000 0.810 197 A HN 0.251 8.136 8.150 -0.430 0.006 0.446 198 Q N -1.266 118.414 119.800 -0.199 0.000 2.016 198 Q HA -0.246 nan 4.340 nan 0.000 0.200 198 Q C 1.935 177.982 176.000 0.079 0.000 0.978 198 Q CA 2.228 58.015 55.803 -0.027 0.000 0.833 198 Q CB 0.286 29.057 28.738 0.054 0.000 0.895 198 Q HN -0.050 7.934 8.270 -0.256 0.133 0.427 199 W N -3.951 117.365 121.300 0.026 0.000 2.425 199 W HA -0.065 nan 4.660 nan 0.000 0.277 199 W C 0.680 177.231 176.519 0.053 0.000 1.231 199 W CA -0.384 56.992 57.345 0.051 0.000 1.248 199 W CB -0.401 29.096 29.460 0.062 0.000 1.117 199 W HN -0.446 7.623 8.180 -0.186 0.000 0.568 211 G N 2.736 111.532 108.800 -0.007 0.000 2.603 211 G HA2 -0.228 nan 3.960 nan 0.000 0.245 211 G HA3 -0.228 nan 3.960 nan 0.000 0.245 211 G C -1.708 173.193 174.900 0.003 0.000 1.195 211 G CA -0.431 44.667 45.100 -0.002 0.000 0.953 211 G HN -0.179 8.102 8.290 -0.015 0.000 0.566 212 D N 3.283 123.696 120.400 0.022 0.000 2.347 212 D HA 0.464 nan 4.640 nan 0.000 0.235 212 D C -0.052 176.290 176.300 0.069 0.000 1.149 212 D CA -3.258 50.771 54.000 0.048 0.000 0.850 212 D CB 1.392 42.231 40.800 0.064 0.000 1.061 212 D HN 0.132 8.516 8.370 0.023 0.000 0.487 213 P HA -0.032 nan 4.420 nan 0.000 0.231 213 P C -0.183 177.187 177.300 0.116 0.000 1.168 213 P CA 0.136 63.278 63.100 0.070 0.000 0.779 213 P CB 0.428 32.155 31.700 0.045 0.000 0.844 214 F N 2.971 122.920 119.950 -0.003 0.000 2.578 214 F HA -0.246 nan 4.527 nan 0.000 0.381 214 F C -1.294 174.517 175.800 0.019 0.000 1.069 214 F CA 0.935 58.942 58.000 0.012 0.000 1.231 214 F CB 0.629 39.669 39.000 0.066 0.000 1.086 214 F HN -0.737 7.937 8.300 0.298 -0.195 0.564 215 R N 5.395 125.689 120.500 -0.342 0.000 2.776 215 R HA 0.194 nan 4.340 nan 0.000 0.391 215 R C -2.242 173.857 176.300 -0.334 0.000 1.116 215 R CA -0.430 55.535 56.100 -0.224 0.000 1.056 215 R CB 1.033 31.251 30.300 -0.137 0.000 1.369 215 R HN 0.110 7.931 8.270 -0.590 0.095 0.590 216 S N -2.559 112.791 115.700 -0.584 0.000 3.144 216 S HA 0.113 nan 4.470 nan 0.000 0.325 216 S C -2.031 172.541 174.600 -0.048 0.000 1.161 216 S CA -1.425 56.540 58.200 -0.391 0.000 0.920 216 S CB 1.730 64.584 63.200 -0.577 0.000 1.340 216 S HN -0.507 7.320 8.310 -0.805 0.000 0.681 217 D N -3.870 116.618 120.400 0.146 0.000 2.792 217 D HA 0.173 nan 4.640 nan 0.000 0.335 217 D C 0.059 176.475 176.300 0.194 0.000 1.353 217 D CA -0.666 53.501 54.000 0.279 0.000 0.839 217 D CB 1.447 42.373 40.800 0.210 0.000 1.396 217 D HN -0.484 7.940 8.370 0.089 0.000 0.479 218 S N -1.255 114.449 115.700 0.006 0.000 2.387 218 S HA -0.438 nan 4.470 nan 0.000 0.230 218 S C 1.685 176.186 174.600 -0.164 0.000 1.035 218 S CA 3.172 61.287 58.200 -0.142 0.000 1.014 218 S CB -0.268 62.731 63.200 -0.334 0.000 0.836 218 S HN 0.417 8.709 8.310 -0.029 0.000 0.466 219 Y N 2.230 122.578 120.300 0.080 0.000 2.200 219 Y HA -0.286 nan 4.550 nan 0.000 0.290 219 Y C 2.386 178.331 175.900 0.076 0.000 1.137 219 Y CA 2.554 60.692 58.100 0.065 0.000 1.163 219 Y CB -0.827 37.659 38.460 0.044 0.000 0.988 219 Y HN -0.858 7.285 8.280 -0.371 -0.086 0.518 220 G N -0.853 108.081 108.800 0.224 0.000 2.476 220 G HA2 -0.402 nan 3.960 nan 0.000 0.218 220 G HA3 -0.402 nan 3.960 nan 0.000 0.218 220 G C 1.194 176.186 174.900 0.153 0.000 1.164 220 G CA 2.275 47.464 45.100 0.150 0.000 0.768 220 G HN 0.048 8.726 8.290 0.245 -0.241 0.560 221 L N 0.484 121.823 121.223 0.193 0.000 2.179 221 L HA -0.189 nan 4.340 nan 0.000 0.208 221 L C 1.970 178.953 176.870 0.189 0.000 1.096 221 L CA 2.033 57.011 54.840 0.231 0.000 0.779 221 L CB -0.349 41.903 42.059 0.322 0.000 0.922 221 L HN -0.132 8.216 8.230 0.198 0.000 0.443 222 L N 0.061 121.370 121.223 0.143 0.000 2.017 222 L HA -0.389 nan 4.340 nan 0.000 0.208 222 L C 2.028 178.977 176.870 0.132 0.000 1.073 222 L CA 3.092 58.006 54.840 0.124 0.000 0.745 222 L CB -0.362 41.755 42.059 0.096 0.000 0.894 222 L HN 0.430 8.540 8.230 0.124 0.195 0.432 223 G N -2.987 105.893 108.800 0.134 0.000 2.440 223 G HA2 -0.491 nan 3.960 nan 0.000 0.218 223 G HA3 -0.491 nan 3.960 nan 0.000 0.218 223 G C 1.474 176.439 174.900 0.109 0.000 1.154 223 G CA 2.211 47.380 45.100 0.115 0.000 0.767 223 G HN 0.503 8.775 8.290 0.146 0.106 0.552 224 N N 0.855 119.625 118.700 0.115 0.000 2.223 224 N HA -0.291 nan 4.740 nan 0.000 0.185 224 N C 1.930 177.515 175.510 0.125 0.000 1.016 224 N CA 3.010 56.125 53.050 0.108 0.000 0.863 224 N CB 0.148 38.695 38.487 0.100 0.000 0.983 224 N HN -0.493 7.892 8.380 0.125 0.069 0.429 225 S N -0.199 115.588 115.700 0.145 0.000 2.402 225 S HA -0.305 nan 4.470 nan 0.000 0.233 225 S C 1.994 176.669 174.600 0.125 0.000 1.030 225 S CA 3.605 61.889 58.200 0.140 0.000 1.003 225 S CB -0.338 62.945 63.200 0.138 0.000 0.813 225 S HN -0.181 8.105 8.310 0.152 0.116 0.477 226 V N 0.248 120.241 119.914 0.132 0.000 2.488 226 V HA -0.236 nan 4.120 nan 0.000 0.246 226 V C 1.425 177.636 176.094 0.195 0.000 1.046 226 V CA 2.755 65.153 62.300 0.163 0.000 1.053 226 V CB -0.904 31.006 31.823 0.144 0.000 0.679 226 V HN -0.577 7.658 8.190 0.125 0.029 0.458 227 D N 0.555 121.044 120.400 0.147 0.000 2.087 227 D HA -0.272 nan 4.640 nan 0.000 0.192 227 D C 2.088 178.476 176.300 0.147 0.000 0.993 227 D CA 2.687 56.773 54.000 0.142 0.000 0.828 227 D CB -0.736 40.126 40.800 0.104 0.000 0.968 227 D HN -0.567 7.786 8.370 0.126 0.093 0.448 228 A N -0.809 122.080 122.820 0.115 0.000 1.986 228 A HA -0.310 nan 4.320 nan 0.000 0.220 228 A C 1.650 179.265 177.584 0.051 0.000 1.171 228 A CA 2.789 54.879 52.037 0.088 0.000 0.640 228 A CB -0.667 18.389 19.000 0.092 0.000 0.811 228 A HN -0.505 7.713 8.150 0.115 0.000 0.451 229 M N -4.701 114.932 119.600 0.054 0.000 2.630 229 M HA -0.324 nan 4.480 nan 0.000 0.254 229 M C 1.231 177.305 176.300 -0.375 0.000 1.092 229 M CA 2.546 57.790 55.300 -0.093 0.000 1.087 229 M CB 0.189 32.760 32.600 -0.047 0.000 1.453 229 M HN -0.657 7.550 8.290 0.111 0.149 0.509 230 Y N -4.469 115.852 120.300 0.035 0.000 2.481 230 Y HA 0.037 nan 4.550 nan 0.000 0.247 230 Y C -0.384 175.534 175.900 0.029 0.000 1.151 230 Y CA -0.066 58.052 58.100 0.030 0.000 1.238 230 Y CB 1.126 39.603 38.460 0.028 0.000 1.179 230 Y HN -0.275 7.935 8.280 0.156 0.164 0.524 231 I N 1.997 122.600 120.570 0.055 0.000 2.505 231 I HA -0.222 nan 4.170 nan 0.000 0.287 231 I C -0.209 175.916 176.117 0.014 0.000 1.104 231 I CA 0.202 61.531 61.300 0.050 0.000 1.387 231 I CB 0.206 38.235 38.000 0.048 0.000 1.404 231 I HN -0.945 7.285 8.210 0.033 0.000 0.528 232 R N 7.949 128.464 120.500 0.025 0.000 2.679 232 R HA -0.174 nan 4.340 nan 0.000 0.268 232 R C -0.609 175.693 176.300 0.003 0.000 1.044 232 R CA 0.907 57.013 56.100 0.011 0.000 1.105 232 R CB 0.417 30.729 30.300 0.021 0.000 0.989 232 R HN 0.341 8.636 8.270 0.043 0.000 0.447 233 E N -1.745 118.452 120.200 -0.004 0.000 2.403 233 E HA -0.406 nan 4.350 nan 0.000 0.241 233 E C 0.391 176.994 176.600 0.005 0.000 1.201 233 E CA 0.940 57.339 56.400 -0.001 0.000 0.721 233 E CB -1.508 28.189 29.700 -0.004 0.000 1.245 233 E HN 0.437 8.792 8.360 -0.008 0.000 0.392 234 R N -0.833 119.669 120.500 0.005 0.000 2.070 234 R HA -0.334 nan 4.340 nan 0.000 0.232 234 R C 0.900 177.216 176.300 0.028 0.000 1.138 234 R CA 3.636 59.747 56.100 0.018 0.000 0.936 234 R CB -0.270 30.037 30.300 0.012 0.000 0.839 234 R HN -0.740 7.498 8.270 -0.006 0.028 0.429 235 L N -1.893 119.342 121.223 0.019 0.000 2.012 235 L HA -0.164 nan 4.340 nan 0.000 0.210 235 L C -0.272 176.626 176.870 0.045 0.000 1.073 235 L CA 4.609 59.466 54.840 0.029 0.000 0.748 235 L CB -2.686 39.383 42.059 0.016 0.000 0.891 235 L HN 0.223 8.456 8.230 0.006 0.000 0.431 236 P HA -0.268 nan 4.420 nan 0.000 0.216 236 P C 1.934 179.286 177.300 0.086 0.000 1.150 236 P CA 3.064 66.198 63.100 0.057 0.000 0.837 236 P CB -0.500 31.221 31.700 0.036 0.000 0.786 237 K N -1.365 119.072 120.400 0.061 0.000 2.025 237 K HA -0.275 nan 4.320 nan 0.000 0.207 237 K C 2.562 179.250 176.600 0.147 0.000 1.049 237 K CA 3.472 59.803 56.287 0.072 0.000 0.933 237 K CB -0.359 32.158 32.500 0.029 0.000 0.714 237 K HN -0.369 7.812 8.250 0.040 0.093 0.438 238 L N -1.524 119.766 121.223 0.111 0.000 2.079 238 L HA -0.306 nan 4.340 nan 0.000 0.210 238 L C 2.542 179.484 176.870 0.120 0.000 1.081 238 L CA 2.692 57.601 54.840 0.115 0.000 0.752 238 L CB -1.356 40.755 42.059 0.086 0.000 0.896 238 L HN 0.105 8.313 8.230 0.083 0.072 0.433 239 R N -1.455 119.112 120.500 0.113 0.000 2.090 239 R HA -0.333 nan 4.340 nan 0.000 0.228 239 R C 2.037 178.401 176.300 0.108 0.000 1.110 239 R CA 3.598 59.753 56.100 0.092 0.000 0.973 239 R CB -0.315 30.030 30.300 0.075 0.000 0.869 239 R HN -0.057 8.276 8.270 0.106 0.000 0.440 240 Y N 1.627 121.947 120.300 0.034 0.000 2.165 240 Y HA -0.459 nan 4.550 nan 0.000 0.286 240 Y C 1.330 177.257 175.900 0.044 0.000 1.155 240 Y CA 3.538 61.658 58.100 0.034 0.000 1.164 240 Y CB -0.185 38.294 38.460 0.030 0.000 0.978 240 Y HN -0.320 8.047 8.280 0.261 0.069 0.513 241 D N -1.034 119.530 120.400 0.273 0.000 2.117 241 D HA -0.318 nan 4.640 nan 0.000 0.198 241 D C 2.287 178.642 176.300 0.092 0.000 0.982 241 D CA 3.420 57.537 54.000 0.195 0.000 0.828 241 D CB -0.777 40.148 40.800 0.208 0.000 0.967 241 D HN 0.320 8.697 8.370 0.317 0.184 0.464 242 K N 0.230 120.678 120.400 0.080 0.000 1.991 242 K HA -0.464 nan 4.320 nan 0.000 0.212 242 K C 2.441 179.051 176.600 0.017 0.000 1.049 242 K CA 3.272 59.593 56.287 0.057 0.000 0.932 242 K CB 0.081 32.609 32.500 0.046 0.000 0.717 242 K HN -0.199 7.921 8.250 0.097 0.188 0.441 243 Q N -1.721 118.062 119.800 -0.028 0.000 2.014 243 Q HA -0.333 nan 4.340 nan 0.000 0.207 243 Q C 2.912 178.857 176.000 -0.091 0.000 0.993 243 Q CA 3.098 58.859 55.803 -0.069 0.000 0.850 243 Q CB -0.270 28.403 28.738 -0.109 0.000 0.916 243 Q HN -0.105 8.153 8.270 -0.019 0.000 0.417 244 L N -0.519 120.594 121.223 -0.182 0.000 1.991 244 L HA -0.455 nan 4.340 nan 0.000 0.221 244 L C 1.964 178.831 176.870 -0.005 0.000 1.079 244 L CA 3.115 57.859 54.840 -0.160 0.000 0.778 244 L CB 0.212 42.127 42.059 -0.240 0.000 0.893 244 L HN -0.141 7.929 8.230 -0.267 0.000 0.437 245 V N -6.513 113.455 119.914 0.090 0.000 3.141 245 V HA -0.199 nan 4.120 nan 0.000 0.265 245 V C 0.760 176.980 176.094 0.210 0.000 1.126 245 V CA 1.120 63.563 62.300 0.239 0.000 1.141 245 V CB -1.125 30.929 31.823 0.385 0.000 0.743 245 V HN -0.105 8.129 8.190 0.075 0.000 0.492 246 G N -2.184 106.673 108.800 0.095 0.000 2.175 246 G HA2 -0.359 nan 3.960 nan 0.000 0.244 246 G HA3 -0.359 nan 3.960 nan 0.000 0.244 246 G C 0.779 175.680 174.900 0.001 0.000 0.982 246 G CA 1.064 46.192 45.100 0.046 0.000 0.641 246 G HN -0.205 7.950 8.290 0.058 0.170 0.527 247 V N 1.294 121.205 119.914 -0.005 0.000 3.186 247 V HA -0.323 nan 4.120 nan 0.000 0.270 247 V C 1.603 177.657 176.094 -0.067 0.000 1.149 247 V CA 2.831 65.074 62.300 -0.095 0.000 1.160 247 V CB -1.593 30.166 31.823 -0.107 0.000 0.758 247 V HN -0.107 8.062 8.190 0.058 0.056 0.516 248 T N -2.864 111.670 114.554 -0.033 0.000 2.732 248 T HA -0.181 nan 4.350 nan 0.000 0.261 248 T C 1.753 176.431 174.700 -0.037 0.000 1.040 248 T CA 2.738 64.822 62.100 -0.027 0.000 1.145 248 T CB -0.175 68.682 68.868 -0.018 0.000 0.866 248 T HN -0.257 7.884 8.240 -0.019 0.088 0.427 249 E N 2.272 122.449 120.200 -0.039 0.000 2.528 249 E HA 0.018 nan 4.350 nan 0.000 0.237 249 E C -0.655 175.906 176.600 -0.064 0.000 1.408 249 E CA 0.115 56.490 56.400 -0.042 0.000 1.571 249 E CB -1.710 27.971 29.700 -0.032 0.000 1.395 249 E HN -0.229 8.112 8.360 -0.032 0.000 0.438 250 R N -1.557 118.893 120.500 -0.083 0.000 3.217 250 R HA 0.253 nan 4.340 nan 0.000 0.261 250 R C -1.927 174.308 176.300 -0.108 0.000 1.028 250 R CA -1.456 54.572 56.100 -0.121 0.000 0.895 250 R CB 1.819 32.001 30.300 -0.197 0.000 1.487 250 R HN -0.315 7.812 8.270 -0.071 0.100 0.419 251 E N -0.195 119.923 120.200 -0.137 0.000 2.335 251 E HA 0.269 nan 4.350 nan 0.000 0.280 251 E C -2.024 174.540 176.600 -0.060 0.000 0.918 251 E CA -0.720 55.632 56.400 -0.079 0.000 0.765 251 E CB 2.470 32.148 29.700 -0.035 0.000 1.218 251 E HN 0.198 8.438 8.360 -0.200 0.000 0.425 252 S N 0.246 115.942 115.700 -0.008 0.000 2.873 252 S HA 0.294 nan 4.470 nan 0.000 0.303 252 S C -0.815 173.800 174.600 0.026 0.000 1.222 252 S CA -0.883 57.398 58.200 0.134 0.000 0.923 252 S CB 1.820 65.078 63.200 0.097 0.000 1.286 252 S HN -0.006 8.293 8.310 -0.018 0.000 0.571 253 Y N -1.536 118.917 120.300 0.255 0.000 2.532 253 Y HA 0.175 nan 4.550 nan 0.000 0.283 253 Y C -0.315 175.651 175.900 0.110 0.000 1.181 253 Y CA -0.109 58.074 58.100 0.137 0.000 1.256 253 Y CB -0.451 38.075 38.460 0.111 0.000 1.112 253 Y HN 0.310 8.876 8.280 0.477 0.000 0.521 254 V N 2.145 122.191 119.914 0.220 0.000 2.557 254 V HA -0.256 nan 4.120 nan 0.000 0.301 254 V C 0.258 176.419 176.094 0.111 0.000 1.026 254 V CA 1.751 64.143 62.300 0.154 0.000 1.137 254 V CB -0.140 31.740 31.823 0.095 0.000 0.917 254 V HN -0.833 7.373 8.190 0.181 0.092 0.484 255 K N 4.527 124.979 120.400 0.088 0.000 2.361 255 K HA 0.055 nan 4.320 nan 0.000 0.194 255 K C -0.253 176.369 176.600 0.037 0.000 1.032 255 K CA 0.295 56.611 56.287 0.049 0.000 1.048 255 K CB 0.060 32.568 32.500 0.013 0.000 0.842 255 K HN 0.417 8.724 8.250 0.095 0.000 0.526 256 A N 0.000 122.850 122.820 0.050 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.065 52.037 0.046 0.000 0.836 256 A CB 0.000 19.038 19.000 0.063 0.000 0.831 256 A HN 0.000 8.147 8.150 0.066 0.043 0.486