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 2zme_1_A DATA FIRST_RESID 34 DATA SEQUENCE AQMSKQLDMF KTNLEEFASK HKQEIRKNPE FRVQFQDMCA TIGVDPLASG DATA SEQUENCE KGFWSEMLGV GDFYYELGVQ IIEVCLALKH RNGGLITLEE LHQQVLKGRG DATA SEQUENCE KFAQDVSQDD LIRAIKKLKA LGTGFGIIPV GGTYLIQSVP AELNMDHTVV DATA SEQUENCE LQLAEKNGYV TVSEIKASLK WETERARQVL EHLLKEGLAW LDLQAPGEAH DATA SEQUENCE YWLPALFTDL YSQEITA 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.590 177.584 0.009 0.000 1.274 34 A CA 0.000 52.042 52.037 0.008 0.000 0.836 34 A CB 0.000 19.005 19.000 0.008 0.000 0.831 35 Q N -0.077 119.727 119.800 0.006 0.000 1.916 35 Q HA -0.111 4.208 4.340 -0.036 0.000 0.203 35 Q C 1.806 177.812 176.000 0.010 0.000 0.983 35 Q CA 1.917 57.724 55.803 0.007 0.000 0.846 35 Q CB -0.185 28.554 28.738 0.003 0.000 0.909 35 Q HN 0.604 nan 8.270 nan 0.000 0.427 36 M N 0.410 120.014 119.600 0.007 0.000 2.460 36 M HA -0.093 4.365 4.480 -0.036 0.000 0.263 36 M C 2.278 178.592 176.300 0.023 0.000 1.071 36 M CA 0.999 56.304 55.300 0.009 0.000 1.096 36 M CB -1.094 31.502 32.600 -0.007 0.000 1.408 36 M HN 0.252 nan 8.290 nan 0.000 0.463 37 S N 1.341 117.054 115.700 0.023 0.000 2.390 37 S HA -0.282 4.166 4.470 -0.036 0.000 0.234 37 S C 2.024 176.652 174.600 0.046 0.000 1.063 37 S CA 2.275 60.495 58.200 0.034 0.000 1.108 37 S CB -0.189 63.027 63.200 0.026 0.000 0.975 37 S HN 0.579 nan 8.310 nan 0.000 0.442 38 K N 0.441 120.863 120.400 0.037 0.000 1.973 38 K HA -0.172 4.126 4.320 -0.036 0.000 0.212 38 K C 2.579 179.211 176.600 0.054 0.000 1.047 38 K CA 1.755 58.066 56.287 0.039 0.000 0.937 38 K CB -0.585 31.933 32.500 0.029 0.000 0.721 38 K HN 0.611 nan 8.250 nan 0.000 0.440 39 Q N 0.440 120.271 119.800 0.052 0.000 2.325 39 Q HA -0.213 4.105 4.340 -0.036 0.000 0.211 39 Q C 2.008 178.074 176.000 0.111 0.000 0.988 39 Q CA 1.339 57.183 55.803 0.068 0.000 0.887 39 Q CB -0.077 28.689 28.738 0.047 0.000 0.915 39 Q HN 0.358 nan 8.270 nan 0.000 0.440 40 L N 1.585 122.876 121.223 0.113 0.000 2.005 40 L HA -0.174 4.144 4.340 -0.036 0.000 0.207 40 L C 1.847 178.856 176.870 0.232 0.000 1.072 40 L CA 2.334 57.293 54.840 0.198 0.000 0.744 40 L CB -0.485 41.678 42.059 0.174 0.000 0.895 40 L HN 0.446 nan 8.230 nan 0.000 0.433 41 D N -1.444 119.034 120.400 0.129 0.000 2.348 41 D HA -0.214 4.404 4.640 -0.036 0.000 0.216 41 D C 1.920 178.231 176.300 0.018 0.000 0.970 41 D CA 0.899 54.925 54.000 0.044 0.000 0.889 41 D CB -0.308 40.506 40.800 0.024 0.000 0.912 41 D HN 0.432 nan 8.370 nan 0.000 0.524 42 M N -0.674 118.968 119.600 0.070 0.000 2.200 42 M HA 0.001 4.459 4.480 -0.036 0.000 0.265 42 M C 2.021 178.368 176.300 0.078 0.000 1.066 42 M CA 0.931 56.268 55.300 0.063 0.000 1.127 42 M CB -0.396 32.256 32.600 0.087 0.000 1.379 42 M HN -0.039 nan 8.290 nan 0.000 0.420 43 F N 1.585 121.521 119.950 -0.023 0.000 2.206 43 F HA -0.138 4.373 4.527 -0.026 0.000 0.298 43 F C 2.270 177.980 175.800 -0.150 0.000 1.090 43 F CA 1.404 59.385 58.000 -0.032 0.000 1.323 43 F CB 0.006 39.034 39.000 0.045 0.000 1.028 43 F HN -0.041 nan 8.300 nan 0.000 0.492 44 K N -0.126 120.140 120.400 -0.224 0.000 2.000 44 K HA -0.237 4.061 4.320 -0.036 0.000 0.218 44 K C 1.864 178.252 176.600 -0.354 0.000 1.053 44 K CA 2.585 58.566 56.287 -0.510 0.000 0.946 44 K CB -1.029 31.174 32.500 -0.494 0.000 0.723 44 K HN 0.285 nan 8.250 nan 0.000 0.446 45 T N 1.333 115.758 114.554 -0.215 0.000 2.653 45 T HA -0.207 4.122 4.350 -0.036 0.000 0.268 45 T C 1.655 176.259 174.700 -0.161 0.000 1.035 45 T CA 1.789 63.800 62.100 -0.149 0.000 1.154 45 T CB -0.584 68.235 68.868 -0.083 0.000 0.862 45 T HN 0.325 nan 8.240 nan 0.000 0.441 46 N N 0.764 119.341 118.700 -0.204 0.000 2.069 46 N HA -0.050 4.669 4.740 -0.036 0.000 0.191 46 N C 1.970 177.333 175.510 -0.245 0.000 1.031 46 N CA 1.104 54.026 53.050 -0.212 0.000 0.852 46 N CB -0.270 38.047 38.487 -0.284 0.000 1.018 46 N HN 0.284 nan 8.380 nan 0.000 0.423 47 L N 1.604 122.559 121.223 -0.447 0.000 2.027 47 L HA -0.134 4.184 4.340 -0.036 0.000 0.206 47 L C 2.149 178.955 176.870 -0.106 0.000 1.074 47 L CA 1.263 55.900 54.840 -0.339 0.000 0.745 47 L CB -0.199 41.541 42.059 -0.532 0.000 0.898 47 L HN 0.191 nan 8.230 nan 0.000 0.433 48 E N -0.609 119.493 120.200 -0.163 0.000 2.160 48 E HA -0.279 4.049 4.350 -0.036 0.000 0.195 48 E C 1.980 178.551 176.600 -0.048 0.000 0.991 48 E CA 1.161 57.499 56.400 -0.103 0.000 0.810 48 E CB 0.054 29.676 29.700 -0.130 0.000 0.742 48 E HN 0.452 nan 8.360 nan 0.000 0.466 49 E N 0.151 120.331 120.200 -0.034 0.000 2.033 49 E HA -0.148 4.180 4.350 -0.036 0.000 0.189 49 E C 1.897 178.509 176.600 0.019 0.000 0.979 49 E CA 0.424 56.813 56.400 -0.018 0.000 0.802 49 E CB -0.126 29.567 29.700 -0.012 0.000 0.763 49 E HN 0.173 nan 8.360 nan 0.000 0.449 50 F N 1.617 121.531 119.950 -0.059 0.000 2.115 50 F HA -0.311 4.189 4.527 -0.046 0.000 0.300 50 F C 2.137 177.942 175.800 0.007 0.000 1.092 50 F CA 1.959 59.970 58.000 0.018 0.000 1.245 50 F CB -0.344 38.682 39.000 0.044 0.000 0.995 50 F HN 0.067 nan 8.300 nan 0.000 0.481 51 A N -0.142 122.764 122.820 0.143 0.000 1.865 51 A HA -0.231 4.068 4.320 -0.036 0.000 0.217 51 A C 2.297 179.829 177.584 -0.087 0.000 1.191 51 A CA 2.414 54.478 52.037 0.046 0.000 0.623 51 A CB -1.400 17.624 19.000 0.040 0.000 0.826 51 A HN 0.511 nan 8.150 nan 0.000 0.444 52 S N -0.514 115.123 115.700 -0.105 0.000 2.453 52 S HA -0.066 4.383 4.470 -0.036 0.000 0.231 52 S C 1.653 176.123 174.600 -0.216 0.000 1.005 52 S CA 1.409 59.531 58.200 -0.130 0.000 0.949 52 S CB -0.068 63.071 63.200 -0.102 0.000 0.774 52 S HN 0.491 nan 8.310 nan 0.000 0.510 53 K N 1.523 121.717 120.400 -0.343 0.000 2.314 53 K HA 0.105 4.403 4.320 -0.036 0.000 0.198 53 K C 0.516 176.614 176.600 -0.837 0.000 1.045 53 K CA 0.930 56.861 56.287 -0.593 0.000 0.988 53 K CB -0.204 31.890 32.500 -0.676 0.000 0.783 53 K HN 0.636 nan 8.250 nan 0.000 0.484 54 H N -1.738 117.135 119.070 -0.328 0.000 3.124 54 H HA 0.267 4.803 4.556 -0.032 0.000 0.250 54 H C 0.733 175.956 175.328 -0.174 0.000 1.184 54 H CA -0.310 55.544 56.048 -0.323 0.000 1.013 54 H CB 0.850 30.284 29.762 -0.547 0.000 1.891 54 H HN -0.015 nan 8.280 nan 0.000 0.687 55 K N 1.693 122.057 120.400 -0.062 0.000 2.001 55 K HA -0.229 4.069 4.320 -0.036 0.000 0.214 55 K C 2.338 178.928 176.600 -0.017 0.000 1.050 55 K CA 2.063 58.331 56.287 -0.032 0.000 0.934 55 K CB 0.155 32.628 32.500 -0.045 0.000 0.718 55 K HN 0.365 nan 8.250 nan 0.000 0.443 56 Q N 0.253 120.034 119.800 -0.033 0.000 2.368 56 Q HA -0.205 4.113 4.340 -0.036 0.000 0.210 56 Q C 1.139 177.128 176.000 -0.019 0.000 0.982 56 Q CA 1.370 57.153 55.803 -0.034 0.000 0.884 56 Q CB -0.056 28.655 28.738 -0.045 0.000 0.933 56 Q HN 0.416 nan 8.270 nan 0.000 0.460 57 E N 1.180 121.386 120.200 0.010 0.000 2.107 57 E HA -0.003 4.325 4.350 -0.036 0.000 0.191 57 E C 1.628 178.383 176.600 0.260 0.000 0.982 57 E CA 0.588 56.986 56.400 -0.004 0.000 0.809 57 E CB -0.048 29.487 29.700 -0.275 0.000 0.756 57 E HN 0.515 nan 8.360 nan 0.000 0.459 58 I N 1.179 121.908 120.570 0.266 0.000 3.600 58 I HA -0.016 4.132 4.170 -0.036 0.000 0.300 58 I C 1.298 177.325 176.117 -0.149 0.000 1.284 58 I CA 0.426 61.759 61.300 0.054 0.000 1.259 58 I CB -0.195 37.718 38.000 -0.146 0.000 1.081 58 I HN -0.024 nan 8.210 nan 0.000 0.465 59 R N -0.036 120.415 120.500 -0.081 0.000 4.109 59 R HA 0.096 4.414 4.340 -0.036 0.000 0.101 59 R C 2.006 178.273 176.300 -0.055 0.000 0.690 59 R CA -0.333 55.688 56.100 -0.132 0.000 1.473 59 R CB -0.182 30.057 30.300 -0.102 0.000 1.608 59 R HN -0.036 nan 8.270 nan 0.000 0.431 60 K N 1.096 121.478 120.400 -0.029 0.000 2.074 60 K HA -0.101 4.197 4.320 -0.036 0.000 0.209 60 K C 0.030 176.629 176.600 -0.002 0.000 1.048 60 K CA 1.396 57.672 56.287 -0.018 0.000 0.926 60 K CB -0.074 32.405 32.500 -0.035 0.000 0.713 60 K HN -0.049 nan 8.250 nan 0.000 0.444 61 N N 0.053 118.766 118.700 0.022 0.000 2.476 61 N HA 0.131 4.850 4.740 -0.036 0.000 0.257 61 N C -2.104 173.478 175.510 0.121 0.000 0.970 61 N CA -2.294 50.794 53.050 0.064 0.000 0.938 61 N CB 1.829 40.334 38.487 0.030 0.000 1.144 61 N HN -0.093 nan 8.380 nan 0.000 0.500 62 P HA -0.084 nan 4.420 nan 0.000 0.213 62 P C 0.536 177.907 177.300 0.119 0.000 1.170 62 P CA 1.256 64.408 63.100 0.087 0.000 0.889 62 P CB 0.540 32.288 31.700 0.079 0.000 0.782 63 E N -1.472 118.802 120.200 0.123 0.000 2.267 63 E HA -0.170 4.158 4.350 -0.036 0.000 0.197 63 E C 1.784 178.501 176.600 0.195 0.000 0.998 63 E CA 0.571 57.048 56.400 0.128 0.000 0.830 63 E CB -0.653 29.110 29.700 0.105 0.000 0.751 63 E HN 0.164 nan 8.360 nan 0.000 0.491 64 F N 1.630 121.599 119.950 0.030 0.000 2.084 64 F HA -0.090 4.412 4.527 -0.042 0.000 0.296 64 F C 1.932 177.789 175.800 0.096 0.000 1.111 64 F CA 1.439 59.464 58.000 0.042 0.000 1.224 64 F CB -0.114 38.884 39.000 -0.004 0.000 0.991 64 F HN -0.187 nan 8.300 nan 0.000 0.471 65 R N -0.185 120.295 120.500 -0.033 0.000 2.091 65 R HA -0.137 4.181 4.340 -0.036 0.000 0.238 65 R C 2.067 178.422 176.300 0.092 0.000 1.136 65 R CA 1.769 57.850 56.100 -0.032 0.000 0.959 65 R CB -1.164 29.149 30.300 0.022 0.000 0.856 65 R HN 0.252 nan 8.270 nan 0.000 0.437 66 V N 1.234 121.198 119.914 0.083 0.000 2.295 66 V HA -0.256 3.842 4.120 -0.036 0.000 0.246 66 V C 2.542 178.650 176.094 0.024 0.000 1.049 66 V CA 1.687 64.022 62.300 0.059 0.000 1.024 66 V CB -0.604 31.256 31.823 0.062 0.000 0.648 66 V HN 0.283 nan 8.190 nan 0.000 0.447 67 Q N -0.640 119.186 119.800 0.044 0.000 2.030 67 Q HA -0.225 4.094 4.340 -0.036 0.000 0.204 67 Q C 2.180 178.176 176.000 -0.006 0.000 0.986 67 Q CA 2.321 58.146 55.803 0.037 0.000 0.843 67 Q CB -0.608 28.197 28.738 0.111 0.000 0.904 67 Q HN 0.664 nan 8.270 nan 0.000 0.420 68 F N 1.721 121.548 119.950 -0.206 0.000 2.027 68 F HA -0.308 4.202 4.527 -0.029 0.000 0.297 68 F C 2.337 178.026 175.800 -0.185 0.000 1.129 68 F CA 2.251 60.111 58.000 -0.234 0.000 1.195 68 F CB -0.548 38.246 39.000 -0.344 0.000 0.960 68 F HN 0.149 nan 8.300 nan 0.000 0.485 69 Q N -0.184 119.419 119.800 -0.328 0.000 2.181 69 Q HA -0.222 4.096 4.340 -0.036 0.000 0.205 69 Q C 1.839 177.622 176.000 -0.362 0.000 0.980 69 Q CA 1.646 57.173 55.803 -0.460 0.000 0.862 69 Q CB -0.317 28.314 28.738 -0.178 0.000 0.905 69 Q HN 0.523 nan 8.270 nan 0.000 0.429 70 D N 0.056 120.322 120.400 -0.224 0.000 2.117 70 D HA -0.146 4.472 4.640 -0.036 0.000 0.197 70 D C 1.882 178.063 176.300 -0.199 0.000 0.987 70 D CA 1.142 55.041 54.000 -0.168 0.000 0.829 70 D CB -0.129 40.617 40.800 -0.091 0.000 0.961 70 D HN 0.280 nan 8.370 nan 0.000 0.460 71 M N 0.219 119.685 119.600 -0.224 0.000 2.086 71 M HA -0.153 4.306 4.480 -0.036 0.000 0.261 71 M C 2.529 178.659 176.300 -0.284 0.000 1.067 71 M CA 0.968 56.143 55.300 -0.207 0.000 1.116 71 M CB -0.860 31.642 32.600 -0.164 0.000 1.348 71 M HN 0.127 nan 8.290 nan 0.000 0.407 72 C N 0.652 119.664 119.300 -0.481 0.000 2.403 72 C HA -0.153 4.285 4.460 -0.036 0.000 0.277 72 C C 3.098 177.873 174.990 -0.358 0.000 1.248 72 C CA 0.964 59.662 59.018 -0.534 0.000 1.762 72 C CB -1.587 25.641 27.740 -0.853 0.000 2.014 72 C HN 0.657 nan 8.230 nan 0.000 0.486 73 A N 1.257 123.896 122.820 -0.302 0.000 1.845 73 A HA -0.173 4.126 4.320 -0.036 0.000 0.215 73 A C 2.241 179.731 177.584 -0.156 0.000 1.195 73 A CA 2.603 54.513 52.037 -0.213 0.000 0.616 73 A CB -1.405 17.486 19.000 -0.181 0.000 0.832 73 A HN 0.577 nan 8.150 nan 0.000 0.443 74 T N 0.420 114.893 114.554 -0.134 0.000 2.760 74 T HA -0.209 4.120 4.350 -0.036 0.000 0.269 74 T C 1.750 176.397 174.700 -0.089 0.000 1.047 74 T CA 1.752 63.795 62.100 -0.095 0.000 1.139 74 T CB -0.596 68.226 68.868 -0.076 0.000 0.855 74 T HN 0.414 nan 8.240 nan 0.000 0.471 75 I N 0.645 121.149 120.570 -0.109 0.000 2.162 75 I HA 0.127 4.275 4.170 -0.036 0.000 0.238 75 I C 2.083 178.147 176.117 -0.089 0.000 1.076 75 I CA 1.396 62.642 61.300 -0.090 0.000 1.353 75 I CB -0.332 37.612 38.000 -0.093 0.000 1.063 75 I HN 0.533 nan 8.210 nan 0.000 0.408 76 G N 1.011 109.740 108.800 -0.119 0.000 2.188 76 G HA2 -0.052 3.887 3.960 -0.036 0.000 0.112 76 G HA3 -0.052 3.887 3.960 -0.036 0.000 0.112 76 G C -0.162 174.670 174.900 -0.115 0.000 1.048 76 G CA -0.134 44.905 45.100 -0.103 0.000 0.720 76 G HN 0.345 nan 8.290 nan 0.000 0.487 77 V N -2.555 117.246 119.914 -0.189 0.000 2.680 77 V HA 0.886 4.984 4.120 -0.036 0.000 0.309 77 V C -0.986 174.898 176.094 -0.350 0.000 1.052 77 V CA -1.243 60.911 62.300 -0.243 0.000 0.908 77 V CB 2.438 34.066 31.823 -0.325 0.000 1.001 77 V HN 0.089 nan 8.190 nan 0.000 0.431 78 D N 4.552 124.800 120.400 -0.253 0.000 2.461 78 D HA 0.533 5.151 4.640 -0.036 0.000 0.240 78 D C -2.046 174.162 176.300 -0.153 0.000 1.094 78 D CA -1.861 52.020 54.000 -0.198 0.000 0.868 78 D CB 2.372 43.124 40.800 -0.080 0.000 1.062 78 D HN 0.482 nan 8.370 nan 0.000 0.530 79 P HA 0.122 nan 4.420 nan 0.000 0.245 79 P C 0.975 178.389 177.300 0.189 0.000 1.212 79 P CA 0.368 63.459 63.100 -0.015 0.000 0.774 79 P CB 0.446 32.086 31.700 -0.099 0.000 0.999 80 L N -2.126 119.168 121.223 0.118 0.000 2.858 80 L HA 0.351 4.669 4.340 -0.036 0.000 0.251 80 L C 2.043 179.086 176.870 0.287 0.000 1.149 80 L CA 0.169 55.142 54.840 0.222 0.000 0.955 80 L CB -0.327 41.785 42.059 0.088 0.000 1.289 80 L HN -0.158 nan 8.230 nan 0.000 0.542 81 A N -0.261 122.656 122.820 0.162 0.000 2.070 81 A HA -0.050 4.248 4.320 -0.036 0.000 0.220 81 A C 1.142 178.794 177.584 0.114 0.000 1.159 81 A CA 1.513 53.615 52.037 0.108 0.000 0.656 81 A CB -0.060 18.975 19.000 0.058 0.000 0.800 81 A HN 0.321 nan 8.150 nan 0.000 0.453 82 S N -3.542 112.277 115.700 0.197 0.000 2.535 82 S HA 0.478 4.927 4.470 -0.036 0.000 0.272 82 S C 0.623 175.383 174.600 0.267 0.000 1.149 82 S CA 0.179 58.468 58.200 0.147 0.000 0.888 82 S CB 1.091 64.345 63.200 0.090 0.000 1.110 82 S HN 0.612 nan 8.310 nan 0.000 0.463 83 G N 2.390 111.322 108.800 0.220 0.000 2.650 83 G HA2 0.027 3.965 3.960 -0.036 0.000 0.214 83 G HA3 0.027 3.965 3.960 -0.036 0.000 0.214 83 G C 0.912 175.951 174.900 0.231 0.000 1.136 83 G CA 0.137 45.447 45.100 0.349 0.000 0.789 83 G HN 0.576 nan 8.290 nan 0.000 0.536 84 K N 1.094 121.593 120.400 0.164 0.000 2.446 84 K HA 0.161 4.459 4.320 -0.036 0.000 0.203 84 K C 0.882 177.563 176.600 0.134 0.000 1.027 84 K CA -0.176 56.191 56.287 0.133 0.000 1.166 84 K CB 0.124 32.673 32.500 0.082 0.000 0.869 84 K HN 0.241 nan 8.250 nan 0.000 0.504 85 G N -0.084 108.829 108.800 0.189 0.000 2.477 85 G HA2 0.226 4.165 3.960 -0.036 0.000 0.304 85 G HA3 0.226 4.165 3.960 -0.036 0.000 0.304 85 G C 0.467 175.534 174.900 0.279 0.000 1.175 85 G CA -0.597 44.611 45.100 0.180 0.000 0.907 85 G HN -0.019 nan 8.290 nan 0.000 0.509 86 F N -0.444 119.496 119.950 -0.017 0.000 2.102 86 F HA 0.019 4.538 4.527 -0.013 0.000 0.298 86 F C 2.407 178.158 175.800 -0.082 0.000 1.105 86 F CA 0.606 58.506 58.000 -0.166 0.000 1.239 86 F CB -0.572 38.168 39.000 -0.433 0.000 0.991 86 F HN 0.574 nan 8.300 nan 0.000 0.474 87 W N -0.303 121.225 121.300 0.381 0.000 2.363 87 W HA -0.172 4.473 4.660 -0.027 0.000 0.296 87 W C 2.662 179.310 176.519 0.215 0.000 1.212 87 W CA 1.399 58.924 57.345 0.299 0.000 1.260 87 W CB -1.408 28.300 29.460 0.413 0.000 1.131 87 W HN 0.030 nan 8.180 nan 0.000 0.530 88 S N 0.680 116.658 115.700 0.463 0.000 2.361 88 S HA -0.202 4.246 4.470 -0.036 0.000 0.214 88 S C 1.748 176.480 174.600 0.220 0.000 1.034 88 S CA 2.066 60.456 58.200 0.317 0.000 1.025 88 S CB -0.396 63.008 63.200 0.340 0.000 0.996 88 S HN 0.345 nan 8.310 nan 0.000 0.422 89 E N 0.188 120.512 120.200 0.207 0.000 2.070 89 E HA -0.252 4.076 4.350 -0.036 0.000 0.197 89 E C 2.143 178.796 176.600 0.088 0.000 1.004 89 E CA 1.432 57.914 56.400 0.138 0.000 0.805 89 E CB -0.394 29.382 29.700 0.127 0.000 0.744 89 E HN 0.391 nan 8.360 nan 0.000 0.451 90 M N 0.551 120.197 119.600 0.076 0.000 2.099 90 M HA -0.041 4.417 4.480 -0.036 0.000 0.262 90 M C 2.099 178.431 176.300 0.053 0.000 1.067 90 M CA 1.520 56.839 55.300 0.031 0.000 1.124 90 M CB 0.004 32.594 32.600 -0.016 0.000 1.353 90 M HN 0.043 nan 8.290 nan 0.000 0.410 91 L N -1.700 119.576 121.223 0.089 0.000 2.585 91 L HA 0.328 4.647 4.340 -0.036 0.000 0.226 91 L C 1.144 178.022 176.870 0.015 0.000 1.113 91 L CA 0.188 55.053 54.840 0.042 0.000 0.876 91 L CB -0.369 41.688 42.059 -0.003 0.000 1.072 91 L HN 0.541 nan 8.230 nan 0.000 0.468 92 G N 0.454 109.287 108.800 0.055 0.000 2.249 92 G HA2 -0.280 3.659 3.960 -0.036 0.000 0.273 92 G HA3 -0.280 3.659 3.960 -0.036 0.000 0.273 92 G C 0.765 175.688 174.900 0.037 0.000 1.036 92 G CA 0.592 45.720 45.100 0.048 0.000 0.824 92 G HN 0.223 nan 8.290 nan 0.000 0.504 93 V N -0.093 119.856 119.914 0.059 0.000 2.599 93 V HA 0.243 4.341 4.120 -0.036 0.000 0.245 93 V C 2.707 178.852 176.094 0.086 0.000 1.046 93 V CA 2.770 65.120 62.300 0.083 0.000 1.065 93 V CB -0.374 31.540 31.823 0.153 0.000 0.703 93 V HN 0.610 nan 8.190 nan 0.000 0.464 94 G N -0.646 108.143 108.800 -0.019 0.000 2.414 94 G HA2 -0.240 3.699 3.960 -0.036 0.000 0.215 94 G HA3 -0.240 3.699 3.960 -0.036 0.000 0.215 94 G C 1.129 175.624 174.900 -0.674 0.000 1.188 94 G CA 1.019 45.802 45.100 -0.527 0.000 0.783 94 G HN 0.528 nan 8.290 nan 0.000 0.537 95 D N -0.522 119.813 120.400 -0.108 0.000 2.309 95 D HA -0.049 4.569 4.640 -0.036 0.000 0.212 95 D C 1.726 178.016 176.300 -0.017 0.000 0.968 95 D CA 0.230 54.246 54.000 0.027 0.000 0.882 95 D CB -0.130 40.731 40.800 0.102 0.000 0.918 95 D HN 0.325 nan 8.370 nan 0.000 0.503 96 F N -0.225 119.595 119.950 -0.216 0.000 2.118 96 F HA -0.144 4.361 4.527 -0.037 0.000 0.293 96 F C 1.709 177.328 175.800 -0.303 0.000 1.102 96 F CA 1.181 59.018 58.000 -0.272 0.000 1.247 96 F CB -0.404 38.363 39.000 -0.388 0.000 1.017 96 F HN -0.097 nan 8.300 nan 0.000 0.475 97 Y N -0.752 119.369 120.300 -0.298 0.000 2.314 97 Y HA -0.168 4.360 4.550 -0.036 0.000 0.293 97 Y C 2.162 177.922 175.900 -0.233 0.000 1.129 97 Y CA 1.540 59.420 58.100 -0.366 0.000 1.201 97 Y CB -0.984 37.361 38.460 -0.192 0.000 0.999 97 Y HN 0.123 nan 8.280 nan 0.000 0.541 98 Y N -0.606 119.733 120.300 0.065 0.000 2.337 98 Y HA -0.090 4.437 4.550 -0.038 0.000 0.293 98 Y C 2.369 178.250 175.900 -0.031 0.000 1.123 98 Y CA 0.872 58.988 58.100 0.026 0.000 1.201 98 Y CB -0.823 37.666 38.460 0.048 0.000 1.011 98 Y HN 0.148 nan 8.280 nan 0.000 0.545 99 E N 0.544 120.773 120.200 0.048 0.000 2.072 99 E HA -0.142 4.186 4.350 -0.036 0.000 0.190 99 E C 2.053 178.603 176.600 -0.082 0.000 0.982 99 E CA 0.710 57.101 56.400 -0.014 0.000 0.803 99 E CB -0.544 29.133 29.700 -0.039 0.000 0.755 99 E HN 0.213 nan 8.360 nan 0.000 0.453 100 L N 0.679 121.776 121.223 -0.209 0.000 2.013 100 L HA -0.079 4.240 4.340 -0.036 0.000 0.212 100 L C 2.223 179.037 176.870 -0.094 0.000 1.073 100 L CA 2.577 57.287 54.840 -0.218 0.000 0.753 100 L CB -1.347 40.477 42.059 -0.390 0.000 0.890 100 L HN 0.319 nan 8.230 nan 0.000 0.432 101 G N -1.303 107.468 108.800 -0.049 0.000 2.476 101 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.218 101 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.218 101 G C 1.616 176.484 174.900 -0.054 0.000 1.164 101 G CA 1.200 46.263 45.100 -0.061 0.000 0.768 101 G HN 0.357 nan 8.290 nan 0.000 0.560 102 V N 0.506 120.414 119.914 -0.010 0.000 2.490 102 V HA -0.234 3.864 4.120 -0.036 0.000 0.250 102 V C 2.894 178.996 176.094 0.014 0.000 1.061 102 V CA 2.231 64.536 62.300 0.008 0.000 1.064 102 V CB -0.434 31.403 31.823 0.023 0.000 0.670 102 V HN 0.474 nan 8.190 nan 0.000 0.461 103 Q N -0.694 119.105 119.800 -0.003 0.000 2.083 103 Q HA -0.072 4.246 4.340 -0.036 0.000 0.198 103 Q C 2.284 178.303 176.000 0.033 0.000 0.969 103 Q CA 1.418 57.227 55.803 0.011 0.000 0.838 103 Q CB -0.167 28.567 28.738 -0.007 0.000 0.900 103 Q HN 0.554 nan 8.270 nan 0.000 0.436 104 I N 0.573 121.151 120.570 0.014 0.000 2.208 104 I HA -0.315 3.834 4.170 -0.036 0.000 0.245 104 I C 2.108 178.304 176.117 0.132 0.000 1.097 104 I CA 1.228 62.557 61.300 0.049 0.000 1.363 104 I CB -0.164 37.817 38.000 -0.032 0.000 1.051 104 I HN 0.192 nan 8.210 nan 0.000 0.413 105 I N 0.376 121.009 120.570 0.104 0.000 2.202 105 I HA -0.270 3.879 4.170 -0.036 0.000 0.242 105 I C 2.466 178.686 176.117 0.171 0.000 1.091 105 I CA 1.482 62.915 61.300 0.222 0.000 1.368 105 I CB -0.246 37.853 38.000 0.166 0.000 1.058 105 I HN 0.176 nan 8.210 nan 0.000 0.410 106 E N 0.082 120.347 120.200 0.107 0.000 2.033 106 E HA -0.278 4.050 4.350 -0.036 0.000 0.199 106 E C 2.307 178.965 176.600 0.095 0.000 1.011 106 E CA 2.179 58.631 56.400 0.087 0.000 0.815 106 E CB -0.325 29.411 29.700 0.061 0.000 0.755 106 E HN 0.477 nan 8.360 nan 0.000 0.451 107 V N -0.010 119.961 119.914 0.095 0.000 2.407 107 V HA -0.272 3.827 4.120 -0.036 0.000 0.248 107 V C 2.151 178.313 176.094 0.114 0.000 1.055 107 V CA 1.940 64.297 62.300 0.096 0.000 1.049 107 V CB -0.732 31.142 31.823 0.085 0.000 0.662 107 V HN 0.406 nan 8.190 nan 0.000 0.455 108 C N 0.023 119.406 119.300 0.139 0.000 2.429 108 C HA -0.031 4.407 4.460 -0.036 0.000 0.277 108 C C 2.696 177.748 174.990 0.104 0.000 1.262 108 C CA 1.414 60.509 59.018 0.129 0.000 1.733 108 C CB -1.331 26.510 27.740 0.169 0.000 2.010 108 C HN 0.657 nan 8.230 nan 0.000 0.483 109 L N 0.935 122.224 121.223 0.109 0.000 1.994 109 L HA -0.151 4.168 4.340 -0.036 0.000 0.208 109 L C 2.830 179.767 176.870 0.111 0.000 1.071 109 L CA 1.729 56.625 54.840 0.093 0.000 0.745 109 L CB -0.840 41.268 42.059 0.081 0.000 0.892 109 L HN 0.306 nan 8.230 nan 0.000 0.431 110 A N -0.666 122.218 122.820 0.108 0.000 2.178 110 A HA -0.090 4.208 4.320 -0.036 0.000 0.218 110 A C 1.936 179.660 177.584 0.234 0.000 1.157 110 A CA 1.245 53.355 52.037 0.120 0.000 0.689 110 A CB -0.378 18.677 19.000 0.090 0.000 0.787 110 A HN 0.483 nan 8.150 nan 0.000 0.465 111 L N -2.022 119.329 121.223 0.213 0.000 2.966 111 L HA 0.128 4.446 4.340 -0.036 0.000 0.262 111 L C 1.936 178.883 176.870 0.128 0.000 1.165 111 L CA 0.446 55.396 54.840 0.183 0.000 0.978 111 L CB 0.015 42.129 42.059 0.092 0.000 1.337 111 L HN 0.407 nan 8.230 nan 0.000 0.563 112 K N 1.482 121.981 120.400 0.166 0.000 2.059 112 K HA -0.281 4.017 4.320 -0.036 0.000 0.212 112 K C 2.114 178.793 176.600 0.131 0.000 1.050 112 K CA 2.577 58.933 56.287 0.115 0.000 0.927 112 K CB -0.251 32.308 32.500 0.098 0.000 0.714 112 K HN 0.594 nan 8.250 nan 0.000 0.447 113 H N -1.072 118.038 119.070 0.065 0.000 2.390 113 H HA -0.084 4.450 4.556 -0.036 0.000 0.298 113 H C 1.932 177.333 175.328 0.123 0.000 1.106 113 H CA 1.631 57.730 56.048 0.086 0.000 1.297 113 H CB -0.154 29.651 29.762 0.072 0.000 1.375 113 H HN 0.190 nan 8.280 nan 0.000 0.509 114 R N 0.286 120.469 120.500 -0.529 0.000 2.075 114 R HA -0.002 4.317 4.340 -0.036 0.000 0.226 114 R C 0.704 176.951 176.300 -0.089 0.000 1.114 114 R CA 1.395 57.273 56.100 -0.370 0.000 0.972 114 R CB 0.127 30.184 30.300 -0.405 0.000 0.869 114 R HN 0.658 nan 8.270 nan 0.000 0.437 115 N N -1.822 116.865 118.700 -0.022 0.000 2.377 115 N HA 0.159 4.877 4.740 -0.036 0.000 0.259 115 N C 0.444 175.996 175.510 0.071 0.000 1.332 115 N CA 0.287 53.363 53.050 0.042 0.000 0.877 115 N CB 1.098 39.606 38.487 0.035 0.000 1.299 115 N HN 0.159 nan 8.380 nan 0.000 0.501 116 G N -0.474 108.376 108.800 0.082 0.000 2.196 116 G HA2 -0.140 3.799 3.960 -0.036 0.000 0.268 116 G HA3 -0.140 3.799 3.960 -0.036 0.000 0.268 116 G C 0.899 175.816 174.900 0.028 0.000 0.975 116 G CA 0.569 45.709 45.100 0.066 0.000 0.648 116 G HN 1.571 nan 8.290 nan 0.000 0.538 117 G N -1.895 106.920 108.800 0.025 0.000 2.154 117 G HA2 -0.038 3.901 3.960 -0.036 0.000 0.186 117 G HA3 -0.038 3.901 3.960 -0.036 0.000 0.186 117 G C 0.008 174.899 174.900 -0.014 0.000 1.000 117 G CA 0.395 45.490 45.100 -0.009 0.000 0.664 117 G HN 1.363 nan 8.290 nan 0.000 0.513 118 L N 0.812 122.048 121.223 0.022 0.000 2.341 118 L HA 0.931 5.249 4.340 -0.036 0.000 0.278 118 L C -0.486 176.419 176.870 0.058 0.000 1.005 118 L CA -1.013 53.850 54.840 0.038 0.000 0.818 118 L CB 1.746 43.835 42.059 0.050 0.000 1.259 118 L HN 0.321 nan 8.230 nan 0.000 0.418 119 I N 2.586 123.200 120.570 0.073 0.000 2.752 119 I HA 0.304 4.452 4.170 -0.036 0.000 0.295 119 I C -0.119 176.057 176.117 0.099 0.000 1.219 119 I CA -0.256 61.095 61.300 0.084 0.000 1.030 119 I CB 2.623 40.675 38.000 0.086 0.000 1.259 119 I HN 0.726 nan 8.210 nan 0.000 0.423 120 T N 4.069 118.680 114.554 0.095 0.000 2.901 120 T HA 0.121 4.450 4.350 -0.036 0.000 0.301 120 T C 1.058 175.829 174.700 0.118 0.000 1.012 120 T CA -0.399 61.761 62.100 0.101 0.000 1.135 120 T CB 1.187 70.104 68.868 0.082 0.000 0.936 120 T HN 0.671 nan 8.240 nan 0.000 0.539 121 L N 1.429 122.735 121.223 0.139 0.000 2.189 121 L HA -0.083 4.235 4.340 -0.036 0.000 0.214 121 L C 2.462 179.423 176.870 0.152 0.000 1.097 121 L CA 1.789 56.718 54.840 0.148 0.000 0.764 121 L CB -0.719 41.446 42.059 0.177 0.000 0.900 121 L HN 0.780 nan 8.230 nan 0.000 0.436 122 E N -0.202 120.078 120.200 0.133 0.000 2.016 122 E HA -0.254 4.074 4.350 -0.036 0.000 0.190 122 E C 2.064 178.733 176.600 0.115 0.000 0.985 122 E CA 1.413 57.893 56.400 0.133 0.000 0.802 122 E CB -0.072 29.681 29.700 0.088 0.000 0.762 122 E HN 0.676 nan 8.360 nan 0.000 0.448 123 E N 0.395 120.646 120.200 0.086 0.000 2.038 123 E HA -0.211 4.118 4.350 -0.036 0.000 0.195 123 E C 2.284 178.937 176.600 0.087 0.000 1.000 123 E CA 1.101 57.541 56.400 0.067 0.000 0.803 123 E CB -0.168 29.569 29.700 0.061 0.000 0.750 123 E HN 0.056 nan 8.360 nan 0.000 0.448 124 L N 0.865 122.157 121.223 0.114 0.000 2.081 124 L HA -0.238 4.081 4.340 -0.036 0.000 0.212 124 L C 2.244 179.215 176.870 0.169 0.000 1.080 124 L CA 2.238 57.156 54.840 0.130 0.000 0.754 124 L CB -0.706 41.436 42.059 0.138 0.000 0.893 124 L HN 0.319 nan 8.230 nan 0.000 0.433 125 H N -1.189 117.915 119.070 0.055 0.000 2.357 125 H HA -0.149 4.385 4.556 -0.037 0.000 0.301 125 H C 2.051 177.399 175.328 0.033 0.000 1.082 125 H CA 1.522 57.599 56.048 0.047 0.000 1.342 125 H CB 0.306 30.100 29.762 0.053 0.000 1.389 125 H HN 0.553 nan 8.280 nan 0.000 0.511 126 Q N 0.008 119.771 119.800 -0.060 0.000 2.084 126 Q HA -0.165 4.154 4.340 -0.036 0.000 0.202 126 Q C 2.401 178.358 176.000 -0.072 0.000 0.978 126 Q CA 1.188 56.911 55.803 -0.132 0.000 0.844 126 Q CB 0.086 28.779 28.738 -0.075 0.000 0.898 126 Q HN 0.556 nan 8.270 nan 0.000 0.426 127 Q N -0.041 119.755 119.800 -0.007 0.000 2.123 127 Q HA -0.063 4.256 4.340 -0.036 0.000 0.199 127 Q C 2.319 178.329 176.000 0.017 0.000 0.966 127 Q CA 0.873 56.681 55.803 0.009 0.000 0.845 127 Q CB -0.097 28.664 28.738 0.038 0.000 0.907 127 Q HN 0.255 nan 8.270 nan 0.000 0.439 128 V N 1.575 121.515 119.914 0.044 0.000 2.295 128 V HA -0.248 3.851 4.120 -0.036 0.000 0.246 128 V C 2.432 178.541 176.094 0.026 0.000 1.049 128 V CA 1.389 63.722 62.300 0.054 0.000 1.024 128 V CB -0.585 31.299 31.823 0.103 0.000 0.648 128 V HN 0.257 nan 8.190 nan 0.000 0.447 129 L N -0.562 120.656 121.223 -0.007 0.000 2.012 129 L HA -0.256 4.062 4.340 -0.036 0.000 0.210 129 L C 2.576 179.422 176.870 -0.039 0.000 1.073 129 L CA 1.872 56.690 54.840 -0.036 0.000 0.748 129 L CB -0.668 41.319 42.059 -0.120 0.000 0.891 129 L HN 0.246 nan 8.230 nan 0.000 0.431 130 K N 0.361 120.731 120.400 -0.049 0.000 2.044 130 K HA -0.172 4.127 4.320 -0.036 0.000 0.210 130 K C 1.973 178.553 176.600 -0.033 0.000 1.049 130 K CA 1.631 57.889 56.287 -0.048 0.000 0.927 130 K CB -0.705 31.769 32.500 -0.043 0.000 0.713 130 K HN 0.354 nan 8.250 nan 0.000 0.443 131 G N -0.400 108.392 108.800 -0.013 0.000 2.443 131 G HA2 -0.217 3.722 3.960 -0.036 0.000 0.219 131 G HA3 -0.217 3.722 3.960 -0.036 0.000 0.219 131 G C 1.264 176.163 174.900 -0.002 0.000 1.131 131 G CA 0.455 45.554 45.100 -0.003 0.000 0.775 131 G HN 0.251 nan 8.290 nan 0.000 0.547 132 R N -0.136 120.364 120.500 -0.001 0.000 2.317 132 R HA 0.333 4.652 4.340 -0.036 0.000 0.208 132 R C 0.966 177.271 176.300 0.009 0.000 0.914 132 R CA 0.392 56.500 56.100 0.013 0.000 1.060 132 R CB 0.170 30.485 30.300 0.027 0.000 1.015 132 R HN 0.365 nan 8.270 nan 0.000 0.498 133 G N 2.031 110.816 108.800 -0.025 0.000 2.777 133 G HA2 -0.273 3.665 3.960 -0.036 0.000 0.686 133 G HA3 -0.273 3.665 3.960 -0.036 0.000 0.686 133 G C -0.042 174.804 174.900 -0.090 0.000 1.177 133 G CA -0.205 44.855 45.100 -0.067 0.000 0.775 133 G HN 0.376 nan 8.290 nan 0.000 0.613 134 K N 0.574 120.843 120.400 -0.217 0.000 2.505 134 K HA 0.288 4.587 4.320 -0.036 0.000 0.192 134 K C 0.516 177.039 176.600 -0.129 0.000 1.025 134 K CA 0.266 56.435 56.287 -0.198 0.000 1.086 134 K CB 0.108 32.468 32.500 -0.234 0.000 0.840 134 K HN 0.371 nan 8.250 nan 0.000 0.514 135 F N 2.306 122.257 119.950 0.002 0.000 2.640 135 F HA 0.352 4.857 4.527 -0.036 0.000 0.331 135 F C 0.757 176.562 175.800 0.009 0.000 1.200 135 F CA -0.329 57.674 58.000 0.004 0.000 1.278 135 F CB 0.057 39.060 39.000 0.003 0.000 1.571 135 F HN 0.300 nan 8.300 nan 0.000 0.576 136 A N 0.453 123.378 122.820 0.176 0.000 6.086 136 A HA -0.232 4.066 4.320 -0.036 0.000 0.252 136 A C 0.313 177.955 177.584 0.097 0.000 2.197 136 A CA 0.011 52.115 52.037 0.112 0.000 0.706 136 A CB -0.839 18.218 19.000 0.095 0.000 1.023 136 A HN 0.537 nan 8.150 nan 0.000 0.358 137 Q N -0.853 118.999 119.800 0.087 0.000 2.588 137 Q HA -0.131 4.187 4.340 -0.036 0.000 0.234 137 Q C -1.138 174.926 176.000 0.106 0.000 1.382 137 Q CA 1.551 57.413 55.803 0.099 0.000 0.700 137 Q CB -0.976 27.827 28.738 0.108 0.000 0.808 137 Q HN 0.810 nan 8.270 nan 0.000 0.310 138 D N 1.305 121.770 120.400 0.109 0.000 2.217 138 D HA 0.669 5.288 4.640 -0.036 0.000 0.243 138 D C -0.261 176.142 176.300 0.173 0.000 1.054 138 D CA -0.306 53.767 54.000 0.123 0.000 0.838 138 D CB 1.620 42.475 40.800 0.092 0.000 1.162 138 D HN 0.124 nan 8.370 nan 0.000 0.472 139 V N 1.457 121.504 119.914 0.222 0.000 2.914 139 V HA 0.630 4.728 4.120 -0.036 0.000 0.314 139 V C -0.064 176.177 176.094 0.245 0.000 1.084 139 V CA -0.661 61.791 62.300 0.253 0.000 0.963 139 V CB 2.189 34.150 31.823 0.230 0.000 1.025 139 V HN 0.713 nan 8.190 nan 0.000 0.432 140 S N 2.092 117.843 115.700 0.085 0.000 2.648 140 S HA 0.419 4.867 4.470 -0.036 0.000 0.305 140 S C 0.488 174.891 174.600 -0.328 0.000 1.094 140 S CA -0.789 57.356 58.200 -0.092 0.000 0.983 140 S CB 1.864 65.079 63.200 0.025 0.000 1.101 140 S HN 0.650 nan 8.310 nan 0.000 0.514 141 Q N 0.707 120.238 119.800 -0.449 0.000 2.173 141 Q HA -0.250 4.069 4.340 -0.036 0.000 0.208 141 Q C 1.334 177.273 176.000 -0.102 0.000 0.989 141 Q CA 2.229 57.859 55.803 -0.288 0.000 0.872 141 Q CB -0.619 28.047 28.738 -0.122 0.000 0.909 141 Q HN 0.936 nan 8.270 nan 0.000 0.420 142 D N 1.186 121.562 120.400 -0.040 0.000 2.106 142 D HA -0.204 4.415 4.640 -0.036 0.000 0.191 142 D C 1.369 177.699 176.300 0.050 0.000 0.997 142 D CA 1.717 55.724 54.000 0.011 0.000 0.834 142 D CB -0.020 40.806 40.800 0.043 0.000 0.956 142 D HN 0.138 nan 8.370 nan 0.000 0.448 143 D N -0.050 120.430 120.400 0.133 0.000 2.104 143 D HA -0.154 4.465 4.640 -0.036 0.000 0.194 143 D C 2.381 178.783 176.300 0.169 0.000 0.994 143 D CA 0.640 54.831 54.000 0.318 0.000 0.830 143 D CB -0.450 40.587 40.800 0.395 0.000 0.959 143 D HN 0.351 nan 8.370 nan 0.000 0.452 144 L N 0.213 121.464 121.223 0.047 0.000 1.971 144 L HA -0.227 4.092 4.340 -0.036 0.000 0.215 144 L C 2.529 179.386 176.870 -0.022 0.000 1.072 144 L CA 0.793 55.638 54.840 0.007 0.000 0.758 144 L CB -0.548 41.501 42.059 -0.016 0.000 0.889 144 L HN -0.011 nan 8.230 nan 0.000 0.433 145 I N -0.192 120.348 120.570 -0.051 0.000 2.074 145 I HA -0.365 3.783 4.170 -0.036 0.000 0.238 145 I C 2.748 178.797 176.117 -0.113 0.000 1.037 145 I CA 1.630 62.869 61.300 -0.102 0.000 1.301 145 I CB -0.357 37.555 38.000 -0.146 0.000 1.016 145 I HN 0.100 nan 8.210 nan 0.000 0.400 146 R N 0.119 120.544 120.500 -0.125 0.000 2.136 146 R HA -0.291 4.027 4.340 -0.036 0.000 0.242 146 R C 2.282 178.456 176.300 -0.211 0.000 1.131 146 R CA 2.320 58.281 56.100 -0.232 0.000 0.937 146 R CB -1.006 29.032 30.300 -0.436 0.000 0.863 146 R HN 0.526 nan 8.270 nan 0.000 0.435 147 A N 0.604 123.352 122.820 -0.121 0.000 1.892 147 A HA -0.201 4.098 4.320 -0.036 0.000 0.218 147 A C 2.050 179.559 177.584 -0.124 0.000 1.188 147 A CA 1.806 53.806 52.037 -0.062 0.000 0.631 147 A CB -0.639 18.369 19.000 0.013 0.000 0.822 147 A HN 0.238 nan 8.150 nan 0.000 0.447 148 I N 0.193 120.683 120.570 -0.134 0.000 2.179 148 I HA -0.223 3.925 4.170 -0.036 0.000 0.242 148 I C 2.124 178.166 176.117 -0.125 0.000 1.088 148 I CA 1.642 62.837 61.300 -0.175 0.000 1.357 148 I CB -1.433 36.522 38.000 -0.074 0.000 1.051 148 I HN 0.393 nan 8.210 nan 0.000 0.409 149 K N 0.741 121.080 120.400 -0.102 0.000 2.281 149 K HA -0.203 4.096 4.320 -0.036 0.000 0.203 149 K C 2.022 178.581 176.600 -0.069 0.000 1.046 149 K CA 1.122 57.362 56.287 -0.079 0.000 0.938 149 K CB -0.109 32.335 32.500 -0.094 0.000 0.737 149 K HN 0.156 nan 8.250 nan 0.000 0.458 150 K N 1.092 121.444 120.400 -0.080 0.000 2.137 150 K HA 0.114 4.413 4.320 -0.036 0.000 0.202 150 K C 1.806 178.373 176.600 -0.055 0.000 1.052 150 K CA 0.374 56.632 56.287 -0.048 0.000 0.961 150 K CB 0.024 32.519 32.500 -0.008 0.000 0.741 150 K HN 0.002 nan 8.250 nan 0.000 0.452 151 L N 0.879 122.035 121.223 -0.111 0.000 2.261 151 L HA -0.226 4.093 4.340 -0.036 0.000 0.216 151 L C 1.666 178.516 176.870 -0.032 0.000 1.114 151 L CA 1.237 55.988 54.840 -0.148 0.000 0.777 151 L CB -0.369 41.425 42.059 -0.443 0.000 0.910 151 L HN 0.176 nan 8.230 nan 0.000 0.440 152 K N 0.195 120.594 120.400 -0.002 0.000 2.211 152 K HA -0.069 4.229 4.320 -0.036 0.000 0.203 152 K C 2.214 178.832 176.600 0.030 0.000 1.050 152 K CA 1.022 57.339 56.287 0.050 0.000 0.945 152 K CB -0.211 32.315 32.500 0.043 0.000 0.732 152 K HN 0.260 nan 8.250 nan 0.000 0.451 153 A N 1.698 124.520 122.820 0.004 0.000 2.084 153 A HA -0.150 4.149 4.320 -0.036 0.000 0.221 153 A C 1.983 179.572 177.584 0.009 0.000 1.161 153 A CA 1.261 53.298 52.037 -0.001 0.000 0.653 153 A CB -0.687 18.303 19.000 -0.016 0.000 0.802 153 A HN 0.213 nan 8.150 nan 0.000 0.457 154 L N -1.791 119.445 121.223 0.021 0.000 2.465 154 L HA 0.230 4.549 4.340 -0.036 0.000 0.224 154 L C 1.513 178.410 176.870 0.044 0.000 1.145 154 L CA 0.418 55.278 54.840 0.032 0.000 0.834 154 L CB -0.817 41.272 42.059 0.050 0.000 0.944 154 L HN 0.667 nan 8.230 nan 0.000 0.451 155 G N -0.701 108.129 108.800 0.049 0.000 2.408 155 G HA2 -0.184 3.754 3.960 -0.036 0.000 0.204 155 G HA3 -0.184 3.754 3.960 -0.036 0.000 0.204 155 G C -0.387 174.550 174.900 0.061 0.000 1.186 155 G CA -0.429 44.699 45.100 0.045 0.000 1.139 155 G HN -0.079 nan 8.290 nan 0.000 0.563 156 T N 1.332 115.916 114.554 0.050 0.000 2.832 156 T HA 0.595 4.923 4.350 -0.036 0.000 0.296 156 T C 1.123 175.854 174.700 0.052 0.000 0.968 156 T CA 1.483 63.612 62.100 0.048 0.000 1.107 156 T CB 1.030 69.916 68.868 0.031 0.000 0.916 156 T HN 2.137 nan 8.240 nan 0.000 0.517 157 G N 2.647 111.474 108.800 0.045 0.000 3.815 157 G HA2 0.031 3.969 3.960 -0.036 0.000 0.112 157 G HA3 0.031 3.969 3.960 -0.036 0.000 0.112 157 G C -0.581 174.260 174.900 -0.098 0.000 2.124 157 G CA -0.754 44.334 45.100 -0.020 0.000 0.991 157 G HN 0.545 nan 8.290 nan 0.000 0.287 158 F N 2.608 122.572 119.950 0.023 0.000 2.443 158 F HA 0.576 5.083 4.527 -0.034 0.000 0.353 158 F C 1.031 176.844 175.800 0.021 0.000 1.101 158 F CA 1.011 59.025 58.000 0.023 0.000 1.226 158 F CB 1.763 40.774 39.000 0.017 0.000 1.140 158 F HN 0.441 nan 8.300 nan 0.000 0.557 159 G N 3.600 112.492 108.800 0.154 0.000 2.659 159 G HA2 0.648 4.586 3.960 -0.036 0.000 0.296 159 G HA3 0.648 4.586 3.960 -0.036 0.000 0.296 159 G C -1.571 173.400 174.900 0.117 0.000 1.369 159 G CA -0.736 44.434 45.100 0.116 0.000 0.937 159 G HN 0.489 nan 8.290 nan 0.000 0.485 160 I N 1.129 121.747 120.570 0.081 0.000 2.377 160 I HA 0.436 4.584 4.170 -0.036 0.000 0.293 160 I C -0.581 175.607 176.117 0.118 0.000 0.987 160 I CA -0.586 60.755 61.300 0.069 0.000 1.185 160 I CB 1.801 39.769 38.000 -0.053 0.000 1.341 160 I HN 0.175 nan 8.210 nan 0.000 0.455 161 I N 7.751 128.431 120.570 0.184 0.000 2.436 161 I HA 0.311 4.459 4.170 -0.036 0.000 0.289 161 I C -2.472 173.809 176.117 0.274 0.000 1.010 161 I CA -2.060 59.356 61.300 0.194 0.000 1.098 161 I CB 2.380 40.464 38.000 0.139 0.000 1.266 161 I HN 0.244 nan 8.210 nan 0.000 0.434 162 P HA 0.176 nan 4.420 nan 0.000 0.275 162 P C -0.821 176.468 177.300 -0.018 0.000 1.276 162 P CA -0.100 63.041 63.100 0.068 0.000 0.782 162 P CB 0.745 32.487 31.700 0.072 0.000 0.851 163 V N 4.008 123.869 119.914 -0.089 0.000 2.531 163 V HA 0.618 4.717 4.120 -0.036 0.000 0.301 163 V C 0.996 177.020 176.094 -0.117 0.000 1.034 163 V CA 0.564 62.824 62.300 -0.066 0.000 0.865 163 V CB 1.042 32.853 31.823 -0.020 0.000 0.995 163 V HN 0.919 nan 8.190 nan 0.000 0.424 164 G N 5.057 113.800 108.800 -0.095 0.000 2.622 164 G HA2 -0.261 3.677 3.960 -0.036 0.000 0.307 164 G HA3 -0.261 3.677 3.960 -0.036 0.000 0.307 164 G C 1.152 175.974 174.900 -0.131 0.000 1.226 164 G CA 0.729 45.772 45.100 -0.095 0.000 0.997 164 G HN 1.464 nan 8.290 nan 0.000 0.551 165 G N -1.087 107.641 108.800 -0.121 0.000 2.402 165 G HA2 0.275 4.213 3.960 -0.036 0.000 0.216 165 G HA3 0.275 4.213 3.960 -0.036 0.000 0.216 165 G C 1.188 175.939 174.900 -0.248 0.000 1.162 165 G CA 2.509 47.526 45.100 -0.139 0.000 0.777 165 G HN 1.082 nan 8.290 nan 0.000 0.539 166 T N -1.694 112.705 114.554 -0.259 0.000 2.850 166 T HA 0.621 4.949 4.350 -0.036 0.000 0.269 166 T C -1.210 173.123 174.700 -0.612 0.000 1.075 166 T CA -0.638 61.249 62.100 -0.355 0.000 0.987 166 T CB 0.582 69.408 68.868 -0.071 0.000 1.889 166 T HN 0.023 nan 8.240 nan 0.000 0.584 167 Y N -0.448 119.871 120.300 0.031 0.000 2.576 167 Y HA 0.700 5.229 4.550 -0.035 0.000 0.346 167 Y C -0.732 175.196 175.900 0.047 0.000 1.018 167 Y CA -1.171 56.952 58.100 0.038 0.000 1.050 167 Y CB 1.148 39.632 38.460 0.040 0.000 1.280 167 Y HN 0.244 nan 8.280 nan 0.000 0.474 168 L N 3.119 124.474 121.223 0.220 0.000 2.317 168 L HA 0.466 4.784 4.340 -0.036 0.000 0.281 168 L C -0.920 176.048 176.870 0.164 0.000 1.024 168 L CA -0.899 54.035 54.840 0.156 0.000 0.810 168 L CB 1.167 43.295 42.059 0.117 0.000 1.240 168 L HN 0.402 nan 8.230 nan 0.000 0.427 169 I N 3.182 123.838 120.570 0.143 0.000 2.336 169 I HA 0.335 4.484 4.170 -0.036 0.000 0.292 169 I C 0.140 176.313 176.117 0.093 0.000 0.991 169 I CA -0.514 60.872 61.300 0.144 0.000 1.227 169 I CB 1.239 39.349 38.000 0.182 0.000 1.366 169 I HN 0.639 nan 8.210 nan 0.000 0.466 170 Q N 4.163 123.998 119.800 0.058 0.000 2.290 170 Q HA 0.432 4.750 4.340 -0.036 0.000 0.259 170 Q C 0.154 176.002 176.000 -0.255 0.000 0.941 170 Q CA -0.329 55.449 55.803 -0.041 0.000 0.912 170 Q CB 1.436 30.170 28.738 -0.006 0.000 1.244 170 Q HN 0.761 nan 8.270 nan 0.000 0.441 171 S N 1.915 117.397 115.700 -0.365 0.000 2.589 171 S HA 0.155 4.603 4.470 -0.036 0.000 0.235 171 S C 0.310 174.635 174.600 -0.458 0.000 1.051 171 S CA 0.267 57.988 58.200 -0.798 0.000 0.978 171 S CB 0.242 63.011 63.200 -0.717 0.000 0.929 171 S HN 0.518 nan 8.310 nan 0.000 0.523 172 V N 0.567 120.348 119.914 -0.221 0.000 2.394 172 V HA 0.662 4.761 4.120 -0.036 0.000 0.282 172 V C -3.222 172.816 176.094 -0.095 0.000 1.031 172 V CA -2.765 59.459 62.300 -0.127 0.000 0.881 172 V CB 0.626 32.410 31.823 -0.066 0.000 0.982 172 V HN -0.068 nan 8.190 nan 0.000 0.451 173 P HA 0.472 nan 4.420 nan 0.000 0.262 173 P C -0.256 177.040 177.300 -0.005 0.000 1.199 173 P CA 0.671 63.755 63.100 -0.026 0.000 0.763 173 P CB 0.700 32.395 31.700 -0.008 0.000 0.790 174 A N 2.487 125.316 122.820 0.015 0.000 2.612 174 A HA 0.374 4.672 4.320 -0.036 0.000 0.293 174 A C -0.451 177.193 177.584 0.099 0.000 1.075 174 A CA -0.749 51.316 52.037 0.047 0.000 0.680 174 A CB 0.925 19.927 19.000 0.003 0.000 1.279 174 A HN 0.440 nan 8.150 nan 0.000 0.411 175 E N -0.623 119.681 120.200 0.173 0.000 2.468 175 E HA 0.285 4.613 4.350 -0.036 0.000 0.263 175 E C -0.421 176.336 176.600 0.261 0.000 1.192 175 E CA 0.943 57.465 56.400 0.202 0.000 1.016 175 E CB 0.212 30.008 29.700 0.160 0.000 0.980 175 E HN 0.953 nan 8.360 nan 0.000 0.467 176 L N -1.748 119.675 121.223 0.333 0.000 2.859 176 L HA 0.255 4.574 4.340 -0.036 0.000 0.334 176 L C -0.501 176.500 176.870 0.218 0.000 1.283 176 L CA -0.642 54.382 54.840 0.307 0.000 0.728 176 L CB -0.768 41.390 42.059 0.166 0.000 1.110 176 L HN 0.270 nan 8.230 nan 0.000 0.550 177 N N 0.848 119.650 118.700 0.170 0.000 2.086 177 N HA -0.066 4.652 4.740 -0.036 0.000 0.262 177 N C 1.024 176.497 175.510 -0.061 0.000 1.220 177 N CA 0.862 53.830 53.050 -0.138 0.000 0.835 177 N CB 0.335 38.429 38.487 -0.655 0.000 1.070 177 N HN 0.380 nan 8.380 nan 0.000 0.467 178 M N 1.282 120.854 119.600 -0.048 0.000 2.103 178 M HA -0.227 4.231 4.480 -0.036 0.000 0.255 178 M C 1.338 177.653 176.300 0.024 0.000 1.074 178 M CA 1.750 57.050 55.300 0.001 0.000 1.090 178 M CB -0.612 31.990 32.600 0.002 0.000 1.325 178 M HN 0.486 nan 8.290 nan 0.000 0.403 179 D N -0.664 119.703 120.400 -0.054 0.000 2.123 179 D HA -0.155 4.463 4.640 -0.036 0.000 0.196 179 D C 2.124 178.501 176.300 0.127 0.000 0.992 179 D CA 1.329 55.369 54.000 0.067 0.000 0.833 179 D CB -0.381 40.319 40.800 -0.166 0.000 0.954 179 D HN 0.480 nan 8.370 nan 0.000 0.455 180 H N -0.023 119.131 119.070 0.140 0.000 2.326 180 H HA -0.011 4.523 4.556 -0.036 0.000 0.301 180 H C 2.243 177.639 175.328 0.112 0.000 1.081 180 H CA 1.540 57.672 56.048 0.141 0.000 1.334 180 H CB -0.955 28.895 29.762 0.148 0.000 1.385 180 H HN 0.112 nan 8.280 nan 0.000 0.504 181 T N 1.450 116.125 114.554 0.201 0.000 2.685 181 T HA -0.131 4.198 4.350 -0.036 0.000 0.268 181 T C 2.445 177.193 174.700 0.079 0.000 1.034 181 T CA 1.647 63.822 62.100 0.124 0.000 1.149 181 T CB -0.543 68.382 68.868 0.095 0.000 0.860 181 T HN 0.089 nan 8.240 nan 0.000 0.449 182 V N 1.005 120.965 119.914 0.076 0.000 2.261 182 V HA -0.149 3.949 4.120 -0.036 0.000 0.246 182 V C 2.676 178.753 176.094 -0.028 0.000 1.047 182 V CA 1.419 63.728 62.300 0.014 0.000 1.015 182 V CB -0.784 31.050 31.823 0.018 0.000 0.642 182 V HN 0.325 nan 8.190 nan 0.000 0.446 183 V N -0.285 119.634 119.914 0.008 0.000 2.407 183 V HA -0.239 3.860 4.120 -0.036 0.000 0.248 183 V C 2.355 178.451 176.094 0.003 0.000 1.055 183 V CA 1.678 63.965 62.300 -0.022 0.000 1.049 183 V CB -0.575 31.273 31.823 0.042 0.000 0.662 183 V HN 0.432 nan 8.190 nan 0.000 0.455 184 L N -0.583 120.670 121.223 0.050 0.000 1.997 184 L HA -0.353 3.965 4.340 -0.036 0.000 0.216 184 L C 2.690 179.560 176.870 -0.000 0.000 1.074 184 L CA 2.151 57.016 54.840 0.042 0.000 0.763 184 L CB -0.661 41.440 42.059 0.069 0.000 0.890 184 L HN 0.352 nan 8.230 nan 0.000 0.434 185 Q N -0.767 119.025 119.800 -0.013 0.000 2.152 185 Q HA -0.236 4.082 4.340 -0.036 0.000 0.206 185 Q C 2.178 178.137 176.000 -0.068 0.000 0.985 185 Q CA 1.416 57.195 55.803 -0.040 0.000 0.863 185 Q CB -0.024 28.686 28.738 -0.046 0.000 0.904 185 Q HN 0.308 nan 8.270 nan 0.000 0.422 186 L N -0.431 120.742 121.223 -0.085 0.000 2.093 186 L HA -0.087 4.232 4.340 -0.036 0.000 0.208 186 L C 2.136 178.930 176.870 -0.125 0.000 1.085 186 L CA 1.802 56.574 54.840 -0.113 0.000 0.755 186 L CB -1.527 40.450 42.059 -0.136 0.000 0.904 186 L HN 0.202 nan 8.230 nan 0.000 0.435 187 A N -0.688 122.071 122.820 -0.103 0.000 2.209 187 A HA -0.182 4.116 4.320 -0.036 0.000 0.212 187 A C 2.199 179.711 177.584 -0.121 0.000 1.158 187 A CA 1.122 53.084 52.037 -0.125 0.000 0.742 187 A CB -0.461 18.507 19.000 -0.053 0.000 0.790 187 A HN 0.528 nan 8.150 nan 0.000 0.472 188 E N 0.913 121.059 120.200 -0.090 0.000 2.033 188 E HA -0.291 4.037 4.350 -0.036 0.000 0.199 188 E C 1.979 178.524 176.600 -0.092 0.000 1.011 188 E CA 1.933 58.292 56.400 -0.069 0.000 0.815 188 E CB -0.240 29.426 29.700 -0.057 0.000 0.755 188 E HN 0.612 nan 8.360 nan 0.000 0.451 189 K N -0.116 120.210 120.400 -0.123 0.000 2.026 189 K HA -0.164 4.135 4.320 -0.036 0.000 0.208 189 K C 1.461 177.955 176.600 -0.177 0.000 1.048 189 K CA 2.063 58.273 56.287 -0.128 0.000 0.929 189 K CB -0.128 32.298 32.500 -0.123 0.000 0.713 189 K HN 0.208 nan 8.250 nan 0.000 0.439 190 N N -1.571 116.935 118.700 -0.324 0.000 2.282 190 N HA 0.104 4.822 4.740 -0.036 0.000 0.185 190 N C 0.468 175.708 175.510 -0.452 0.000 1.099 190 N CA 0.331 53.072 53.050 -0.516 0.000 0.878 190 N CB 1.046 38.863 38.487 -1.116 0.000 0.993 190 N HN 0.455 nan 8.380 nan 0.000 0.481 191 G N 0.587 109.232 108.800 -0.260 0.000 2.176 191 G HA2 -0.298 3.641 3.960 -0.036 0.000 0.253 191 G HA3 -0.298 3.641 3.960 -0.036 0.000 0.253 191 G C -0.122 174.732 174.900 -0.076 0.000 0.979 191 G CA 1.000 46.108 45.100 0.013 0.000 0.641 191 G HN 0.545 nan 8.290 nan 0.000 0.530 192 Y N -2.962 117.163 120.300 -0.293 0.000 2.715 192 Y HA 0.852 5.380 4.550 -0.036 0.000 0.331 192 Y C -0.525 175.188 175.900 -0.313 0.000 1.197 192 Y CA -1.127 56.686 58.100 -0.478 0.000 1.079 192 Y CB 1.559 39.217 38.460 -1.337 0.000 1.298 192 Y HN 0.888 nan 8.280 nan 0.000 0.477 193 V N -0.323 119.665 119.914 0.124 0.000 3.264 193 V HA 0.731 4.829 4.120 -0.036 0.000 0.294 193 V C -1.642 174.452 176.094 -0.000 0.000 1.429 193 V CA -0.187 62.129 62.300 0.026 0.000 1.053 193 V CB 2.332 34.131 31.823 -0.040 0.000 1.128 193 V HN 1.107 nan 8.190 nan 0.000 0.452 194 T N 1.919 116.426 114.554 -0.078 0.000 2.916 194 T HA 0.414 4.742 4.350 -0.036 0.000 0.305 194 T C 0.510 175.170 174.700 -0.068 0.000 1.119 194 T CA 0.239 62.291 62.100 -0.080 0.000 1.008 194 T CB 1.861 70.580 68.868 -0.248 0.000 1.129 194 T HN 0.586 nan 8.240 nan 0.000 0.480 195 V N 2.506 122.410 119.914 -0.016 0.000 2.287 195 V HA -0.174 3.924 4.120 -0.036 0.000 0.248 195 V C 2.526 178.608 176.094 -0.021 0.000 1.053 195 V CA 2.485 64.769 62.300 -0.027 0.000 1.027 195 V CB -0.652 31.188 31.823 0.028 0.000 0.646 195 V HN 0.961 nan 8.190 nan 0.000 0.447 196 S N -0.396 115.299 115.700 -0.008 0.000 2.359 196 S HA -0.310 4.138 4.470 -0.036 0.000 0.222 196 S C 1.880 176.452 174.600 -0.047 0.000 1.038 196 S CA 2.016 60.207 58.200 -0.015 0.000 1.051 196 S CB -0.474 62.726 63.200 -0.001 0.000 0.944 196 S HN 0.699 nan 8.310 nan 0.000 0.433 197 E N 0.669 120.831 120.200 -0.063 0.000 2.086 197 E HA -0.193 4.136 4.350 -0.036 0.000 0.200 197 E C 2.048 178.570 176.600 -0.129 0.000 1.012 197 E CA 1.452 57.801 56.400 -0.086 0.000 0.812 197 E CB -0.429 29.220 29.700 -0.084 0.000 0.743 197 E HN 0.485 nan 8.360 nan 0.000 0.453 198 I N 0.930 121.413 120.570 -0.144 0.000 2.127 198 I HA -0.332 3.817 4.170 -0.036 0.000 0.241 198 I C 2.325 178.292 176.117 -0.250 0.000 1.075 198 I CA 1.451 62.614 61.300 -0.230 0.000 1.334 198 I CB -0.269 37.612 38.000 -0.198 0.000 1.040 198 I HN 0.045 nan 8.210 nan 0.000 0.405 199 K N 0.919 121.248 120.400 -0.118 0.000 2.026 199 K HA -0.147 4.151 4.320 -0.036 0.000 0.208 199 K C 2.287 178.831 176.600 -0.094 0.000 1.048 199 K CA 1.541 57.789 56.287 -0.065 0.000 0.929 199 K CB -0.377 32.129 32.500 0.010 0.000 0.713 199 K HN 0.322 nan 8.250 nan 0.000 0.439 200 A N 1.268 124.038 122.820 -0.084 0.000 1.917 200 A HA -0.213 4.085 4.320 -0.036 0.000 0.219 200 A C 2.170 179.694 177.584 -0.101 0.000 1.182 200 A CA 2.324 54.318 52.037 -0.072 0.000 0.633 200 A CB -0.533 18.433 19.000 -0.056 0.000 0.819 200 A HN 0.293 nan 8.150 nan 0.000 0.448 201 S N -0.516 115.093 115.700 -0.152 0.000 2.387 201 S HA 0.085 4.533 4.470 -0.036 0.000 0.221 201 S C 1.560 176.029 174.600 -0.218 0.000 1.041 201 S CA 0.768 58.870 58.200 -0.164 0.000 0.959 201 S CB -0.286 62.810 63.200 -0.173 0.000 0.843 201 S HN 0.294 nan 8.310 nan 0.000 0.488 202 L N 1.452 122.447 121.223 -0.380 0.000 2.291 202 L HA 0.201 4.519 4.340 -0.036 0.000 0.214 202 L C 0.964 177.658 176.870 -0.293 0.000 1.120 202 L CA 1.306 55.812 54.840 -0.556 0.000 0.799 202 L CB -1.351 39.840 42.059 -1.448 0.000 0.925 202 L HN 0.385 nan 8.230 nan 0.000 0.446 203 K N -2.366 117.947 120.400 -0.145 0.000 3.281 203 K HA -0.222 4.076 4.320 -0.036 0.000 0.295 203 K C -0.235 176.492 176.600 0.211 0.000 1.233 203 K CA 0.484 56.788 56.287 0.027 0.000 0.866 203 K CB -1.220 31.305 32.500 0.041 0.000 1.265 203 K HN 0.175 nan 8.250 nan 0.000 0.482 204 W N 1.991 123.278 121.300 -0.022 0.000 1.924 204 W HA 0.178 4.816 4.660 -0.036 0.000 0.363 204 W C 1.187 177.695 176.519 -0.019 0.000 1.435 204 W CA -0.311 57.021 57.345 -0.023 0.000 1.497 204 W CB 0.072 29.515 29.460 -0.028 0.000 1.263 204 W HN 0.006 nan 8.180 nan 0.000 0.667 205 E N -0.695 119.633 120.200 0.213 0.000 2.222 205 E HA 0.154 4.482 4.350 -0.036 0.000 0.267 205 E C 0.842 177.504 176.600 0.102 0.000 0.963 205 E CA -0.423 56.042 56.400 0.108 0.000 0.837 205 E CB 1.437 31.162 29.700 0.043 0.000 1.183 205 E HN 0.345 nan 8.360 nan 0.000 0.403 206 T N -0.036 114.562 114.554 0.073 0.000 2.737 206 T HA -0.257 4.072 4.350 -0.036 0.000 0.269 206 T C 1.629 176.363 174.700 0.058 0.000 1.040 206 T CA 2.187 64.329 62.100 0.071 0.000 1.142 206 T CB -0.073 68.828 68.868 0.054 0.000 0.861 206 T HN 0.487 nan 8.240 nan 0.000 0.456 207 E N 1.106 121.322 120.200 0.026 0.000 2.038 207 E HA -0.117 4.212 4.350 -0.036 0.000 0.195 207 E C 2.414 178.999 176.600 -0.025 0.000 1.000 207 E CA 1.585 57.984 56.400 -0.002 0.000 0.803 207 E CB -0.527 29.158 29.700 -0.025 0.000 0.750 207 E HN 0.619 nan 8.360 nan 0.000 0.448 208 R N -0.442 120.012 120.500 -0.076 0.000 2.105 208 R HA -0.131 4.188 4.340 -0.036 0.000 0.239 208 R C 2.176 178.463 176.300 -0.023 0.000 1.135 208 R CA 1.471 57.444 56.100 -0.212 0.000 0.967 208 R CB -0.406 29.561 30.300 -0.555 0.000 0.861 208 R HN 0.264 nan 8.270 nan 0.000 0.442 209 A N 0.727 123.669 122.820 0.203 0.000 1.930 209 A HA -0.156 4.142 4.320 -0.036 0.000 0.217 209 A C 2.178 179.825 177.584 0.106 0.000 1.175 209 A CA 1.240 53.443 52.037 0.277 0.000 0.627 209 A CB -0.514 18.606 19.000 0.200 0.000 0.815 209 A HN 0.321 nan 8.150 nan 0.000 0.443 210 R N 0.014 120.550 120.500 0.059 0.000 2.073 210 R HA -0.166 4.152 4.340 -0.036 0.000 0.229 210 R C 2.569 178.896 176.300 0.045 0.000 1.120 210 R CA 1.636 57.757 56.100 0.034 0.000 0.967 210 R CB -0.341 29.984 30.300 0.041 0.000 0.862 210 R HN 0.860 nan 8.270 nan 0.000 0.436 211 Q N -0.048 119.776 119.800 0.040 0.000 2.084 211 Q HA -0.098 4.220 4.340 -0.036 0.000 0.202 211 Q C 1.951 178.021 176.000 0.118 0.000 0.978 211 Q CA 1.702 57.540 55.803 0.058 0.000 0.844 211 Q CB -0.505 28.244 28.738 0.018 0.000 0.898 211 Q HN 0.151 nan 8.270 nan 0.000 0.426 212 V N 1.399 121.393 119.914 0.134 0.000 2.252 212 V HA -0.293 3.806 4.120 -0.036 0.000 0.249 212 V C 2.490 178.700 176.094 0.194 0.000 1.056 212 V CA 1.772 64.225 62.300 0.254 0.000 1.022 212 V CB -0.633 31.378 31.823 0.315 0.000 0.641 212 V HN 0.247 nan 8.190 nan 0.000 0.445 213 L N -0.149 121.113 121.223 0.065 0.000 2.012 213 L HA -0.197 4.121 4.340 -0.036 0.000 0.210 213 L C 2.518 179.428 176.870 0.067 0.000 1.073 213 L CA 2.161 56.977 54.840 -0.039 0.000 0.748 213 L CB -1.002 40.836 42.059 -0.368 0.000 0.891 213 L HN 0.467 nan 8.230 nan 0.000 0.431 214 E N -1.138 119.115 120.200 0.088 0.000 2.070 214 E HA -0.356 3.973 4.350 -0.036 0.000 0.197 214 E C 2.251 178.909 176.600 0.096 0.000 1.004 214 E CA 1.719 58.180 56.400 0.102 0.000 0.805 214 E CB -0.124 29.631 29.700 0.090 0.000 0.744 214 E HN 0.610 nan 8.360 nan 0.000 0.451 215 H N 0.463 119.543 119.070 0.017 0.000 2.319 215 H HA -0.129 4.405 4.556 -0.036 0.000 0.297 215 H C 2.151 177.438 175.328 -0.068 0.000 1.097 215 H CA 2.212 58.232 56.048 -0.047 0.000 1.285 215 H CB -0.368 29.327 29.762 -0.111 0.000 1.368 215 H HN 0.157 nan 8.280 nan 0.000 0.495 216 L N -0.447 120.717 121.223 -0.099 0.000 2.042 216 L HA -0.185 4.134 4.340 -0.036 0.000 0.210 216 L C 2.604 179.436 176.870 -0.064 0.000 1.076 216 L CA 1.146 55.919 54.840 -0.113 0.000 0.749 216 L CB -0.466 41.611 42.059 0.030 0.000 0.893 216 L HN 0.294 nan 8.230 nan 0.000 0.432 217 L N -0.228 120.999 121.223 0.007 0.000 2.072 217 L HA -0.184 4.134 4.340 -0.036 0.000 0.205 217 L C 2.729 179.557 176.870 -0.071 0.000 1.079 217 L CA 1.153 55.996 54.840 0.006 0.000 0.752 217 L CB -0.473 41.621 42.059 0.059 0.000 0.906 217 L HN 0.237 nan 8.230 nan 0.000 0.436 218 K N 0.122 120.473 120.400 -0.082 0.000 2.147 218 K HA -0.165 4.133 4.320 -0.036 0.000 0.205 218 K C 1.249 177.763 176.600 -0.142 0.000 1.049 218 K CA 1.141 57.371 56.287 -0.096 0.000 0.936 218 K CB 0.215 32.679 32.500 -0.061 0.000 0.722 218 K HN 0.196 nan 8.250 nan 0.000 0.446 219 E N -0.525 119.542 120.200 -0.222 0.000 2.444 219 E HA 0.060 4.388 4.350 -0.036 0.000 0.191 219 E C 0.755 177.290 176.600 -0.108 0.000 1.041 219 E CA 0.537 56.816 56.400 -0.203 0.000 0.883 219 E CB 0.698 30.197 29.700 -0.335 0.000 1.024 219 E HN 0.565 nan 8.360 nan 0.000 0.470 220 G N 1.233 109.984 108.800 -0.081 0.000 2.184 220 G HA2 -0.317 3.621 3.960 -0.036 0.000 0.264 220 G HA3 -0.317 3.621 3.960 -0.036 0.000 0.264 220 G C 0.978 175.922 174.900 0.072 0.000 0.975 220 G CA 0.611 45.698 45.100 -0.020 0.000 0.642 220 G HN 0.385 nan 8.290 nan 0.000 0.536 221 L N -0.245 121.005 121.223 0.044 0.000 2.509 221 L HA 0.588 4.906 4.340 -0.036 0.000 0.222 221 L C 1.519 178.504 176.870 0.192 0.000 1.123 221 L CA 0.947 55.844 54.840 0.094 0.000 0.856 221 L CB -0.029 42.045 42.059 0.024 0.000 0.985 221 L HN 0.578 nan 8.230 nan 0.000 0.456 222 A N -1.645 121.318 122.820 0.238 0.000 2.532 222 A HA 0.697 4.995 4.320 -0.036 0.000 0.290 222 A C -2.267 175.599 177.584 0.469 0.000 1.143 222 A CA -0.350 51.902 52.037 0.358 0.000 0.728 222 A CB 1.062 20.243 19.000 0.302 0.000 1.317 222 A HN 0.056 nan 8.150 nan 0.000 0.414 223 W N -0.189 121.185 121.300 0.123 0.000 2.957 223 W HA 0.563 5.202 4.660 -0.036 0.000 0.336 223 W C -0.704 175.840 176.519 0.041 0.000 1.087 223 W CA -0.539 56.834 57.345 0.047 0.000 1.235 223 W CB 1.787 31.236 29.460 -0.018 0.000 1.399 223 W HN 0.655 nan 8.180 nan 0.000 0.480 224 L N 3.871 125.159 121.223 0.108 0.000 2.426 224 L HA 0.354 4.673 4.340 -0.036 0.000 0.271 224 L C -0.216 176.657 176.870 0.005 0.000 1.169 224 L CA 0.800 55.581 54.840 -0.099 0.000 0.836 224 L CB 0.418 42.382 42.059 -0.157 0.000 1.112 224 L HN 0.355 nan 8.230 nan 0.000 0.465 225 D N 4.192 124.586 120.400 -0.010 0.000 2.505 225 D HA 0.257 4.875 4.640 -0.036 0.000 0.250 225 D C -0.401 175.891 176.300 -0.013 0.000 1.164 225 D CA -0.174 53.848 54.000 0.037 0.000 0.870 225 D CB 0.780 41.712 40.800 0.221 0.000 1.160 225 D HN 0.592 nan 8.370 nan 0.000 0.549 226 L N 3.116 124.315 121.223 -0.040 0.000 2.848 226 L HA 0.301 4.619 4.340 -0.036 0.000 0.240 226 L C 0.918 177.761 176.870 -0.046 0.000 1.232 226 L CA 0.134 54.951 54.840 -0.039 0.000 1.031 226 L CB 0.096 42.134 42.059 -0.035 0.000 1.338 226 L HN 0.400 nan 8.230 nan 0.000 0.509 227 Q N -0.287 119.474 119.800 -0.066 0.000 2.057 227 Q HA 0.348 4.666 4.340 -0.036 0.000 0.216 227 Q C 0.425 176.355 176.000 -0.115 0.000 0.788 227 Q CA -0.270 55.487 55.803 -0.076 0.000 1.053 227 Q CB 1.653 30.349 28.738 -0.070 0.000 1.210 227 Q HN 0.419 nan 8.270 nan 0.000 0.455 228 A N 1.196 123.899 122.820 -0.194 0.000 2.259 228 A HA 0.447 4.746 4.320 -0.036 0.000 0.278 228 A C -1.639 175.800 177.584 -0.241 0.000 1.107 228 A CA -0.966 50.851 52.037 -0.368 0.000 0.828 228 A CB -0.020 18.335 19.000 -1.076 0.000 1.111 228 A HN -0.029 nan 8.150 nan 0.000 0.498 229 P HA -0.095 nan 4.420 nan 0.000 0.199 229 P C 1.547 178.834 177.300 -0.021 0.000 1.085 229 P CA 1.903 64.961 63.100 -0.070 0.000 0.924 229 P CB -0.161 31.523 31.700 -0.026 0.000 0.736 230 G N -1.307 107.523 108.800 0.049 0.000 2.494 230 G HA2 0.004 3.942 3.960 -0.036 0.000 0.216 230 G HA3 0.004 3.942 3.960 -0.036 0.000 0.216 230 G C 0.449 175.399 174.900 0.083 0.000 1.140 230 G CA 0.397 45.538 45.100 0.069 0.000 0.801 230 G HN 0.559 nan 8.290 nan 0.000 0.536 231 E N -1.827 118.457 120.200 0.140 0.000 2.415 231 E HA 0.516 4.845 4.350 -0.036 0.000 0.271 231 E C -1.021 175.717 176.600 0.231 0.000 1.094 231 E CA -0.782 55.704 56.400 0.143 0.000 0.881 231 E CB 0.342 30.121 29.700 0.132 0.000 1.581 231 E HN 0.138 nan 8.360 nan 0.000 0.460 232 A N 1.448 124.372 122.820 0.174 0.000 2.553 232 A HA 0.170 4.468 4.320 -0.036 0.000 0.258 232 A C -0.828 176.907 177.584 0.251 0.000 1.069 232 A CA 0.424 52.536 52.037 0.124 0.000 0.767 232 A CB -0.720 18.304 19.000 0.039 0.000 0.997 232 A HN 0.456 nan 8.150 nan 0.000 0.512 233 H N 0.628 119.656 119.070 -0.071 0.000 2.479 233 H HA 0.572 5.106 4.556 -0.036 0.000 0.335 233 H C -1.323 173.978 175.328 -0.045 0.000 1.142 233 H CA -0.343 55.674 56.048 -0.052 0.000 1.234 233 H CB 0.894 30.523 29.762 -0.221 0.000 1.503 233 H HN 0.585 nan 8.280 nan 0.000 0.510 234 Y N 1.160 121.510 120.300 0.083 0.000 2.332 234 Y HA 0.208 4.736 4.550 -0.036 0.000 0.326 234 Y C -1.010 174.988 175.900 0.163 0.000 0.978 234 Y CA -0.864 57.350 58.100 0.190 0.000 1.205 234 Y CB 0.677 39.206 38.460 0.115 0.000 1.131 234 Y HN 0.544 nan 8.280 nan 0.000 0.462 235 W N 4.570 126.016 121.300 0.243 0.000 2.469 235 W HA 0.669 5.307 4.660 -0.036 0.000 0.320 235 W C -1.137 175.467 176.519 0.140 0.000 1.086 235 W CA -0.800 56.652 57.345 0.179 0.000 1.211 235 W CB 0.994 30.451 29.460 -0.004 0.000 1.298 235 W HN 0.265 nan 8.180 nan 0.000 0.525 236 L N 5.924 127.339 121.223 0.319 0.000 2.276 236 L HA 0.328 4.646 4.340 -0.036 0.000 0.286 236 L C -1.393 175.591 176.870 0.190 0.000 1.024 236 L CA -1.606 53.371 54.840 0.228 0.000 0.826 236 L CB 1.464 43.626 42.059 0.171 0.000 1.211 236 L HN 0.220 nan 8.230 nan 0.000 0.422 237 P HA -0.113 nan 4.420 nan 0.000 0.225 237 P C 1.213 178.598 177.300 0.142 0.000 1.148 237 P CA 0.777 63.907 63.100 0.049 0.000 0.779 237 P CB 0.310 31.940 31.700 -0.116 0.000 0.780 238 A N -0.647 122.247 122.820 0.125 0.000 1.930 238 A HA -0.053 4.245 4.320 -0.036 0.000 0.217 238 A C 1.440 179.100 177.584 0.127 0.000 1.175 238 A CA 0.960 53.063 52.037 0.110 0.000 0.627 238 A CB -1.190 17.867 19.000 0.094 0.000 0.815 238 A HN 0.108 nan 8.150 nan 0.000 0.443 239 L N -3.920 117.392 121.223 0.148 0.000 2.598 239 L HA 0.446 4.764 4.340 -0.036 0.000 0.202 239 L C 0.548 177.585 176.870 0.278 0.000 1.190 239 L CA -0.619 54.312 54.840 0.151 0.000 0.869 239 L CB -0.227 41.898 42.059 0.109 0.000 1.529 239 L HN 0.374 nan 8.230 nan 0.000 0.520 240 F N 0.241 120.240 119.950 0.082 0.000 2.168 240 F HA -0.198 4.307 4.527 -0.036 0.000 0.451 240 F C -0.082 175.768 175.800 0.083 0.000 1.209 240 F CA -0.092 57.988 58.000 0.133 0.000 1.469 240 F CB -0.977 38.150 39.000 0.211 0.000 2.294 240 F HN 0.480 nan 8.300 nan 0.000 0.741 241 T N 5.207 119.474 114.554 -0.479 0.000 3.455 241 T HA 0.345 4.673 4.350 -0.036 0.000 0.286 241 T C 0.391 174.869 174.700 -0.370 0.000 1.157 241 T CA 0.118 62.035 62.100 -0.304 0.000 1.090 241 T CB -0.274 68.492 68.868 -0.169 0.000 1.112 241 T HN 0.657 nan 8.240 nan 0.000 0.779 242 D N 2.176 122.465 120.400 -0.185 0.000 2.301 242 D HA 0.496 5.115 4.640 -0.036 0.000 0.287 242 D C 1.111 177.469 176.300 0.097 0.000 1.179 242 D CA -0.547 53.484 54.000 0.051 0.000 1.060 242 D CB 0.259 41.158 40.800 0.166 0.000 1.135 242 D HN 0.396 nan 8.370 nan 0.000 0.531 243 L N -6.633 114.677 121.223 0.144 0.000 1.304 243 L HA 0.031 4.349 4.340 -0.036 0.000 0.501 243 L C -0.764 176.163 176.870 0.094 0.000 0.774 243 L CA -0.318 54.570 54.840 0.079 0.000 2.341 243 L CB -1.827 40.239 42.059 0.011 0.000 1.166 243 L HN 0.356 nan 8.230 nan 0.000 0.525 244 Y N 4.211 124.505 120.300 -0.010 0.000 2.857 244 Y HA 0.345 4.874 4.550 -0.036 0.000 0.373 244 Y C 1.330 177.233 175.900 0.005 0.000 1.346 244 Y CA 1.878 59.974 58.100 -0.007 0.000 1.736 244 Y CB -0.554 37.901 38.460 -0.008 0.000 1.236 244 Y HN 0.426 nan 8.280 nan 0.000 0.507 245 S N 2.320 118.065 115.700 0.076 0.000 3.303 245 S HA -0.184 4.264 4.470 -0.036 0.000 0.856 245 S C -0.170 174.475 174.600 0.076 0.000 1.103 245 S CA 0.342 58.579 58.200 0.061 0.000 1.118 245 S CB -0.185 63.059 63.200 0.075 0.000 0.839 245 S HN 0.708 nan 8.310 nan 0.000 0.272 246 Q N 1.022 120.858 119.800 0.060 0.000 2.647 246 Q HA 0.346 4.664 4.340 -0.036 0.000 0.400 246 Q C -0.495 175.548 176.000 0.073 0.000 0.959 246 Q CA -0.346 55.506 55.803 0.082 0.000 1.079 246 Q CB 0.204 28.986 28.738 0.074 0.000 1.351 246 Q HN 0.795 nan 8.270 nan 0.000 0.411 247 E N 1.149 121.388 120.200 0.066 0.000 2.207 247 E HA 0.427 4.756 4.350 -0.036 0.000 0.270 247 E C 0.240 176.855 176.600 0.024 0.000 0.927 247 E CA -0.967 55.457 56.400 0.040 0.000 0.799 247 E CB 1.156 30.875 29.700 0.033 0.000 1.172 247 E HN 0.057 nan 8.360 nan 0.000 0.404 248 I N -0.680 119.894 120.570 0.007 0.000 4.471 248 I HA -0.308 3.841 4.170 -0.036 0.000 0.057 248 I C 1.237 177.331 176.117 -0.039 0.000 0.605 248 I CA 2.164 63.458 61.300 -0.011 0.000 1.033 248 I CB -2.764 35.231 38.000 -0.008 0.000 0.926 248 I HN 0.753 nan 8.210 nan 0.000 0.163 249 T N 0.937 115.442 114.554 -0.082 0.000 4.597 249 T HA 0.614 4.942 4.350 -0.036 0.000 0.214 249 T C 0.221 174.877 174.700 -0.073 0.000 0.868 249 T CA 0.607 62.614 62.100 -0.155 0.000 1.157 249 T CB -0.657 67.943 68.868 -0.447 0.000 1.378 249 T HN 0.956 nan 8.240 nan 0.000 1.011 250 A N 0.000 122.800 122.820 -0.033 0.000 2.254 250 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 250 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 250 A CB 0.000 19.007 19.000 0.011 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486