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 2zba_1_D DATA FIRST_RESID 12 DATA SEQUENCE FDIELDIIGQ QPPLLSIYTQ ISLVYPVSDP SQYPTIVSTL EEGLKRLSQT DATA SEQUENCE FPWVAGQVKT EGXXXGNTGT SKIIPYEETP RLVVKDLRDD SSAPTIEGLR DATA SEQUENCE KAGFPLEXFD ENVVAPRKTL AXXXXXXXXX PKPVLLLQLN FIKGGLILTV DATA SEQUENCE NGQHGAXDXT GQDAIIRLLS KACRNESFTE EEISAXNLDR KTVVPLLXXX DATA SEQUENCE XVGPELDHQI XXXXXXXXXX XXXXXXTWAF FSFTPKALSE LKXXXXXXXX DATA SEQUENCE XXXKFVSTDD ALSAFIWQST SRXXXXXXXX XTPTEFCRAV DXRGPXGVSS DATA SEQUENCE TYPGLLQNXT YHDSTVAEIA NEPLGATASR LRSELNSDRL RRRTQALATY DATA SEQUENCE XHGLPDKSSV SLTAXXXPSS SIXLSSWAKV GCWEYDFGFG LGKPESVRRP DATA SEQUENCE RFEPFESLXY FXPKKPDGEF TASISLRDED XERLKADEEW TKYAKYIG 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.829 175.800 0.049 0.000 0.967 12 F CA 0.000 58.047 58.000 0.078 0.000 1.383 12 F CB 0.000 39.076 39.000 0.127 0.000 1.145 13 D N 2.663 123.171 120.400 0.181 0.000 3.666 13 D HA -0.191 4.448 4.640 -0.000 0.000 0.220 13 D C -0.707 175.667 176.300 0.123 0.000 1.105 13 D CA 0.947 55.021 54.000 0.123 0.000 1.111 13 D CB -0.370 40.463 40.800 0.054 0.000 0.790 13 D HN 0.415 nan 8.370 nan 0.000 0.389 14 I N 3.164 123.801 120.570 0.111 0.000 2.411 14 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 14 I C 0.793 176.897 176.117 -0.022 0.000 1.012 14 I CA -0.728 60.574 61.300 0.003 0.000 1.119 14 I CB 1.519 39.452 38.000 -0.112 0.000 1.261 14 I HN 0.178 nan 8.210 nan 0.000 0.448 15 E N 6.318 126.506 120.200 -0.021 0.000 2.384 15 E HA 0.225 4.575 4.350 -0.000 0.000 0.266 15 E C -0.427 176.148 176.600 -0.042 0.000 1.012 15 E CA -0.444 55.946 56.400 -0.017 0.000 0.901 15 E CB 0.856 30.555 29.700 -0.003 0.000 0.967 15 E HN 0.466 nan 8.360 nan 0.000 0.435 16 L N 3.096 124.299 121.223 -0.033 0.000 2.479 16 L HA -0.004 4.336 4.340 -0.000 0.000 0.270 16 L C 0.258 177.119 176.870 -0.016 0.000 1.236 16 L CA -0.009 54.806 54.840 -0.041 0.000 0.823 16 L CB 0.073 42.116 42.059 -0.027 0.000 1.098 16 L HN 0.626 nan 8.230 nan 0.000 0.500 17 D N 0.604 121.004 120.400 -0.000 0.000 2.525 17 D HA -0.022 4.618 4.640 -0.000 0.000 0.235 17 D C 1.308 177.622 176.300 0.023 0.000 1.137 17 D CA 0.184 54.202 54.000 0.030 0.000 0.868 17 D CB 0.694 41.536 40.800 0.070 0.000 1.180 17 D HN 0.302 nan 8.370 nan 0.000 0.465 18 I N 1.626 122.210 120.570 0.024 0.000 2.113 18 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 18 I C 2.027 178.167 176.117 0.038 0.000 1.057 18 I CA 1.362 62.684 61.300 0.037 0.000 1.314 18 I CB -0.297 37.727 38.000 0.040 0.000 1.022 18 I HN 0.548 nan 8.210 nan 0.000 0.408 19 I N 0.571 121.166 120.570 0.041 0.000 2.756 19 I HA -0.162 4.008 4.170 -0.000 0.000 0.262 19 I C 2.373 178.511 176.117 0.034 0.000 1.225 19 I CA 1.173 62.501 61.300 0.045 0.000 1.472 19 I CB -0.633 37.398 38.000 0.052 0.000 1.094 19 I HN 0.275 nan 8.210 nan 0.000 0.454 20 G N -0.158 108.661 108.800 0.030 0.000 2.744 20 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.211 20 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.211 20 G C 1.394 176.296 174.900 0.003 0.000 1.143 20 G CA 0.033 45.143 45.100 0.017 0.000 0.788 20 G HN 0.298 nan 8.290 nan 0.000 0.534 21 Q N 0.285 120.090 119.800 0.008 0.000 2.444 21 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 21 Q C 0.606 176.605 176.000 -0.002 0.000 0.948 21 Q CA 0.078 55.882 55.803 0.002 0.000 0.946 21 Q CB 0.171 28.914 28.738 0.007 0.000 1.027 21 Q HN 0.599 nan 8.270 nan 0.000 0.513 22 Q N 0.649 120.448 119.800 -0.002 0.000 2.247 22 Q HA -0.034 4.306 4.340 -0.000 0.000 0.288 22 Q C -1.632 174.358 176.000 -0.015 0.000 1.079 22 Q CA -0.752 55.048 55.803 -0.006 0.000 0.932 22 Q CB 0.857 29.587 28.738 -0.014 0.000 1.133 22 Q HN -0.067 nan 8.270 nan 0.000 0.377 23 P HA -0.143 nan 4.420 nan 0.000 0.215 23 P C -1.380 175.914 177.300 -0.011 0.000 1.153 23 P CA 1.145 64.240 63.100 -0.008 0.000 0.853 23 P CB -0.559 31.140 31.700 -0.002 0.000 0.788 24 P HA -0.125 nan 4.420 nan 0.000 0.213 24 P C 1.714 178.993 177.300 -0.036 0.000 1.170 24 P CA 1.119 64.210 63.100 -0.015 0.000 0.902 24 P CB -1.130 30.560 31.700 -0.017 0.000 0.789 25 L N -0.863 120.318 121.223 -0.069 0.000 2.171 25 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 25 L C 3.031 179.862 176.870 -0.065 0.000 1.084 25 L CA 2.245 57.027 54.840 -0.097 0.000 0.771 25 L CB -2.291 39.706 42.059 -0.103 0.000 0.890 25 L HN 0.153 nan 8.230 nan 0.000 0.437 26 L N -3.372 117.823 121.223 -0.047 0.000 2.456 26 L HA 0.079 4.419 4.340 -0.000 0.000 0.224 26 L C 2.304 179.157 176.870 -0.027 0.000 1.148 26 L CA 2.160 56.973 54.840 -0.045 0.000 0.825 26 L CB -1.119 40.927 42.059 -0.022 0.000 0.937 26 L HN 0.453 nan 8.230 nan 0.000 0.450 27 S N -1.011 114.683 115.700 -0.010 0.000 2.554 27 S HA 0.554 5.024 4.470 -0.000 0.000 0.226 27 S C 0.424 175.053 174.600 0.049 0.000 0.980 27 S CA -0.237 57.983 58.200 0.033 0.000 0.939 27 S CB -0.185 63.037 63.200 0.037 0.000 0.832 27 S HN 0.604 nan 8.310 nan 0.000 0.486 28 I N 0.591 121.157 120.570 -0.007 0.000 2.569 28 I HA 0.456 4.626 4.170 -0.000 0.000 0.296 28 I C -1.359 174.691 176.117 -0.111 0.000 1.028 28 I CA -0.912 60.399 61.300 0.019 0.000 1.082 28 I CB 1.788 39.823 38.000 0.058 0.000 1.264 28 I HN 0.002 nan 8.210 nan 0.000 0.429 29 Y N 2.299 122.597 120.300 -0.004 0.000 2.361 29 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 29 Y C 0.084 175.943 175.900 -0.068 0.000 0.965 29 Y CA -0.608 57.472 58.100 -0.033 0.000 1.091 29 Y CB 2.372 40.803 38.460 -0.048 0.000 1.182 29 Y HN 0.415 nan 8.280 nan 0.000 0.450 30 T N 4.701 119.259 114.554 0.007 0.000 2.817 30 T HA 0.349 4.699 4.350 -0.000 0.000 0.293 30 T C -0.465 174.228 174.700 -0.011 0.000 0.964 30 T CA -0.624 61.454 62.100 -0.035 0.000 1.085 30 T CB 0.424 69.163 68.868 -0.215 0.000 0.921 30 T HN 0.507 nan 8.240 nan 0.000 0.502 31 Q N 2.137 121.953 119.800 0.026 0.000 2.365 31 Q HA 0.763 5.103 4.340 -0.000 0.000 0.269 31 Q C -0.997 175.040 176.000 0.061 0.000 1.061 31 Q CA -0.757 55.062 55.803 0.028 0.000 0.816 31 Q CB 2.867 31.621 28.738 0.027 0.000 1.325 31 Q HN 0.597 nan 8.270 nan 0.000 0.446 32 I N 0.371 120.952 120.570 0.019 0.000 2.656 32 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 32 I C -1.398 174.728 176.117 0.014 0.000 1.144 32 I CA -0.335 60.981 61.300 0.027 0.000 1.038 32 I CB 2.250 40.222 38.000 -0.047 0.000 1.244 32 I HN 0.541 nan 8.210 nan 0.000 0.420 33 S N 7.002 122.695 115.700 -0.012 0.000 2.478 33 S HA 0.698 5.168 4.470 -0.000 0.000 0.312 33 S C -1.022 173.553 174.600 -0.040 0.000 1.094 33 S CA -0.473 57.750 58.200 0.038 0.000 1.081 33 S CB 1.480 64.780 63.200 0.167 0.000 1.007 33 S HN 0.332 nan 8.310 nan 0.000 0.475 34 L N 3.313 124.553 121.223 0.027 0.000 2.333 34 L HA 0.602 4.942 4.340 -0.000 0.000 0.280 34 L C -0.572 176.286 176.870 -0.021 0.000 1.004 34 L CA -0.465 54.322 54.840 -0.088 0.000 0.820 34 L CB 1.711 43.789 42.059 0.032 0.000 1.247 34 L HN 0.372 nan 8.230 nan 0.000 0.416 35 V N 3.656 123.437 119.914 -0.222 0.000 2.459 35 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 35 V C -0.911 175.054 176.094 -0.215 0.000 1.029 35 V CA -0.724 61.560 62.300 -0.027 0.000 0.874 35 V CB 1.346 33.232 31.823 0.105 0.000 0.985 35 V HN 0.508 nan 8.190 nan 0.000 0.438 36 Y N 4.785 125.192 120.300 0.178 0.000 2.512 36 Y HA 0.564 5.114 4.550 -0.000 0.000 0.348 36 Y C -2.393 173.610 175.900 0.172 0.000 0.990 36 Y CA -2.690 55.519 58.100 0.181 0.000 1.033 36 Y CB 2.567 41.159 38.460 0.220 0.000 1.259 36 Y HN 0.424 nan 8.280 nan 0.000 0.461 37 P HA 0.228 nan 4.420 nan 0.000 0.278 37 P C -1.012 176.383 177.300 0.159 0.000 1.238 37 P CA -0.223 63.002 63.100 0.209 0.000 0.794 37 P CB 1.782 33.583 31.700 0.169 0.000 0.955 38 V N 2.261 122.222 119.914 0.080 0.000 2.488 38 V HA 0.096 4.216 4.120 -0.000 0.000 0.293 38 V C 1.533 177.572 176.094 -0.091 0.000 1.027 38 V CA -0.107 62.169 62.300 -0.041 0.000 0.862 38 V CB 1.219 32.958 31.823 -0.139 0.000 1.008 38 V HN 0.708 nan 8.190 nan 0.000 0.428 39 S N 1.784 117.433 115.700 -0.086 0.000 2.428 39 S HA 0.029 4.499 4.470 -0.000 0.000 0.230 39 S C 0.484 175.015 174.600 -0.115 0.000 1.014 39 S CA 0.774 58.932 58.200 -0.070 0.000 0.957 39 S CB 0.186 63.360 63.200 -0.043 0.000 0.784 39 S HN 0.765 nan 8.310 nan 0.000 0.499 40 D N 0.599 120.882 120.400 -0.194 0.000 2.934 40 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 40 D C -2.542 173.513 176.300 -0.408 0.000 1.204 40 D CA -1.826 52.041 54.000 -0.220 0.000 0.873 40 D CB 2.385 43.092 40.800 -0.154 0.000 1.645 40 D HN -0.124 nan 8.370 nan 0.000 0.502 41 P HA -0.107 nan 4.420 nan 0.000 0.228 41 P C 1.242 178.285 177.300 -0.427 0.000 1.151 41 P CA 0.651 63.386 63.100 -0.608 0.000 0.770 41 P CB 0.061 31.655 31.700 -0.175 0.000 0.786 42 S N -0.546 114.992 115.700 -0.271 0.000 2.469 42 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 42 S C 1.925 176.408 174.600 -0.194 0.000 0.998 42 S CA 0.814 58.910 58.200 -0.174 0.000 0.957 42 S CB -0.993 62.135 63.200 -0.120 0.000 0.764 42 S HN 0.230 nan 8.310 nan 0.000 0.514 43 Q N -0.792 118.823 119.800 -0.308 0.000 2.378 43 Q HA 0.055 4.395 4.340 -0.000 0.000 0.205 43 Q C 1.276 177.129 176.000 -0.244 0.000 0.954 43 Q CA 0.770 56.413 55.803 -0.267 0.000 0.901 43 Q CB -0.225 28.336 28.738 -0.296 0.000 0.981 43 Q HN 0.644 nan 8.270 nan 0.000 0.483 44 Y N 1.036 121.154 120.300 -0.304 0.000 2.097 44 Y HA -0.172 4.377 4.550 -0.000 0.000 0.282 44 Y C -0.486 175.285 175.900 -0.214 0.000 1.152 44 Y CA 0.775 58.607 58.100 -0.446 0.000 1.136 44 Y CB -1.728 36.161 38.460 -0.952 0.000 0.975 44 Y HN 0.200 nan 8.280 nan 0.000 0.498 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.291 178.602 177.300 0.018 0.000 1.148 45 P CA 2.074 65.198 63.100 0.041 0.000 0.822 45 P CB -0.208 31.508 31.700 0.025 0.000 0.784 46 T N 0.496 115.044 114.554 -0.011 0.000 2.737 46 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 46 T C 2.031 176.729 174.700 -0.003 0.000 1.038 46 T CA 1.043 63.140 62.100 -0.005 0.000 1.144 46 T CB -0.879 67.978 68.868 -0.018 0.000 0.866 46 T HN 0.070 nan 8.240 nan 0.000 0.434 47 I N 1.033 121.559 120.570 -0.073 0.000 2.163 47 I HA -0.175 3.994 4.170 -0.000 0.000 0.243 47 I C 2.536 178.568 176.117 -0.141 0.000 1.085 47 I CA 0.966 62.124 61.300 -0.236 0.000 1.347 47 I CB -0.566 37.158 38.000 -0.460 0.000 1.044 47 I HN 0.078 nan 8.210 nan 0.000 0.408 48 V N -0.220 119.676 119.914 -0.031 0.000 2.295 48 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 48 V C 2.591 178.711 176.094 0.044 0.000 1.049 48 V CA 2.281 64.597 62.300 0.026 0.000 1.024 48 V CB -0.699 31.173 31.823 0.082 0.000 0.648 48 V HN 0.464 nan 8.190 nan 0.000 0.447 49 S N -0.742 114.985 115.700 0.045 0.000 2.370 49 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 49 S C 2.100 176.745 174.600 0.075 0.000 1.033 49 S CA 2.397 60.626 58.200 0.049 0.000 1.011 49 S CB -0.393 62.830 63.200 0.038 0.000 0.852 49 S HN 0.697 nan 8.310 nan 0.000 0.457 50 T N 2.313 116.936 114.554 0.115 0.000 2.737 50 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 50 T C 1.669 176.492 174.700 0.206 0.000 1.038 50 T CA 1.355 63.560 62.100 0.175 0.000 1.144 50 T CB -0.452 68.580 68.868 0.273 0.000 0.866 50 T HN 0.274 nan 8.240 nan 0.000 0.434 51 L N 1.389 122.773 121.223 0.268 0.000 2.017 51 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 51 L C 2.312 179.240 176.870 0.096 0.000 1.073 51 L CA 1.831 56.795 54.840 0.208 0.000 0.745 51 L CB -0.708 41.464 42.059 0.188 0.000 0.894 51 L HN 0.284 nan 8.230 nan 0.000 0.432 52 E N -0.557 119.684 120.200 0.069 0.000 2.038 52 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 52 E C 2.051 178.674 176.600 0.038 0.000 1.000 52 E CA 1.758 58.181 56.400 0.039 0.000 0.803 52 E CB -0.210 29.507 29.700 0.028 0.000 0.750 52 E HN 0.602 nan 8.360 nan 0.000 0.448 53 E N -0.076 120.151 120.200 0.045 0.000 2.118 53 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 53 E C 2.196 178.820 176.600 0.039 0.000 0.992 53 E CA 0.918 57.339 56.400 0.036 0.000 0.804 53 E CB -0.251 29.471 29.700 0.036 0.000 0.741 53 E HN 0.350 nan 8.360 nan 0.000 0.458 54 G N 1.155 109.990 108.800 0.057 0.000 2.418 54 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 54 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 54 G C 1.570 176.507 174.900 0.061 0.000 1.158 54 G CA 0.445 45.583 45.100 0.064 0.000 0.771 54 G HN 0.096 nan 8.290 nan 0.000 0.545 55 L N -0.147 121.103 121.223 0.045 0.000 2.131 55 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 55 L C 2.837 179.716 176.870 0.014 0.000 1.092 55 L CA 1.195 56.049 54.840 0.024 0.000 0.759 55 L CB -0.228 41.838 42.059 0.012 0.000 0.903 55 L HN 0.189 nan 8.230 nan 0.000 0.435 56 K N 0.549 120.960 120.400 0.017 0.000 2.025 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 56 K C 2.282 178.886 176.600 0.007 0.000 1.049 56 K CA 1.373 57.665 56.287 0.008 0.000 0.933 56 K CB 0.058 32.564 32.500 0.009 0.000 0.714 56 K HN 0.327 nan 8.250 nan 0.000 0.438 57 R N 0.309 120.823 120.500 0.023 0.000 2.193 57 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 57 R C 2.158 178.500 176.300 0.070 0.000 1.055 57 R CA 0.596 56.715 56.100 0.031 0.000 0.995 57 R CB -0.402 29.913 30.300 0.025 0.000 0.893 57 R HN 0.081 nan 8.270 nan 0.000 0.459 58 L N 1.439 122.716 121.223 0.090 0.000 2.027 58 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 58 L C 1.953 178.794 176.870 -0.048 0.000 1.074 58 L CA 1.850 56.744 54.840 0.090 0.000 0.745 58 L CB -0.314 41.792 42.059 0.079 0.000 0.898 58 L HN 0.127 nan 8.230 nan 0.000 0.433 59 S N -0.791 114.872 115.700 -0.061 0.000 2.423 59 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 59 S C 2.146 176.689 174.600 -0.096 0.000 1.014 59 S CA 1.175 59.316 58.200 -0.098 0.000 0.965 59 S CB -0.577 62.592 63.200 -0.052 0.000 0.785 59 S HN 0.705 nan 8.310 nan 0.000 0.495 60 Q N 1.351 121.104 119.800 -0.079 0.000 2.050 60 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 60 Q C 2.281 178.180 176.000 -0.168 0.000 0.980 60 Q CA 2.119 57.872 55.803 -0.083 0.000 0.840 60 Q CB -1.863 26.844 28.738 -0.053 0.000 0.898 60 Q HN 0.619 nan 8.270 nan 0.000 0.424 61 T N -0.176 114.197 114.554 -0.302 0.000 2.812 61 T HA 0.112 4.462 4.350 -0.000 0.000 0.264 61 T C -0.133 174.076 174.700 -0.819 0.000 1.042 61 T CA 0.973 62.695 62.100 -0.629 0.000 1.140 61 T CB -0.078 68.225 68.868 -0.942 0.000 0.870 61 T HN 0.489 nan 8.240 nan 0.000 0.445 62 F N 0.636 120.419 119.950 -0.278 0.000 2.449 62 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 62 F C -2.161 173.305 175.800 -0.557 0.000 1.245 62 F CA -3.067 54.672 58.000 -0.435 0.000 1.193 62 F CB 1.005 39.602 39.000 -0.673 0.000 1.425 62 F HN -0.066 nan 8.300 nan 0.000 0.544 63 P HA -0.241 nan 4.420 nan 0.000 0.217 63 P C 1.929 178.924 177.300 -0.509 0.000 1.148 63 P CA 1.794 64.773 63.100 -0.202 0.000 0.834 63 P CB -0.138 31.584 31.700 0.036 0.000 0.783 64 W N 0.438 121.245 121.300 -0.821 0.000 2.421 64 W HA -0.107 4.553 4.660 -0.000 0.000 0.270 64 W C 1.344 177.632 176.519 -0.385 0.000 1.233 64 W CA 1.124 57.809 57.345 -1.100 0.000 1.226 64 W CB -1.659 27.313 29.460 -0.814 0.000 1.121 64 W HN -0.095 nan 8.180 nan 0.000 0.579 65 V N 0.814 120.249 119.914 -0.799 0.000 2.594 65 V HA 0.019 4.138 4.120 -0.000 0.000 0.253 65 V C 2.260 178.271 176.094 -0.139 0.000 1.069 65 V CA 2.041 63.994 62.300 -0.578 0.000 1.082 65 V CB -1.460 29.927 31.823 -0.727 0.000 0.680 65 V HN 0.133 nan 8.190 nan 0.000 0.469 66 A N 0.529 123.312 122.820 -0.061 0.000 2.259 66 A HA 0.571 4.891 4.320 -0.000 0.000 0.208 66 A C 1.397 179.151 177.584 0.284 0.000 1.201 66 A CA 0.613 52.715 52.037 0.107 0.000 0.824 66 A CB -0.976 18.082 19.000 0.097 0.000 0.838 66 A HN 0.733 nan 8.150 nan 0.000 0.485 67 G N -0.479 108.521 108.800 0.334 0.000 2.543 67 G HA2 0.504 4.464 3.960 -0.000 0.000 0.267 67 G HA3 0.504 4.464 3.960 -0.000 0.000 0.267 67 G C -0.284 174.796 174.900 0.300 0.000 1.406 67 G CA -0.106 45.283 45.100 0.482 0.000 1.048 67 G HN 0.639 nan 8.290 nan 0.000 0.548 68 Q N -2.087 117.852 119.800 0.232 0.000 2.456 68 Q HA 0.596 4.936 4.340 -0.000 0.000 0.284 68 Q C -1.557 174.478 176.000 0.058 0.000 1.061 68 Q CA -0.949 54.876 55.803 0.036 0.000 0.799 68 Q CB 2.119 30.761 28.738 -0.160 0.000 1.445 68 Q HN 0.323 nan 8.270 nan 0.000 0.411 69 V N 1.678 121.596 119.914 0.008 0.000 2.488 69 V HA 0.356 4.476 4.120 -0.000 0.000 0.277 69 V C -0.614 175.482 176.094 0.004 0.000 1.046 69 V CA -0.491 61.814 62.300 0.008 0.000 0.986 69 V CB 0.619 32.431 31.823 -0.018 0.000 0.989 69 V HN 0.639 nan 8.190 nan 0.000 0.475 70 K N 2.377 122.787 120.400 0.016 0.000 2.463 70 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 70 K C -0.266 176.339 176.600 0.009 0.000 0.942 70 K CA -0.647 55.648 56.287 0.013 0.000 0.814 70 K CB 1.961 34.473 32.500 0.021 0.000 1.122 70 K HN 0.810 nan 8.250 nan 0.000 0.425 71 T N 2.303 116.860 114.554 0.005 0.000 2.756 71 T HA 0.340 4.690 4.350 -0.000 0.000 0.290 71 T C -0.714 173.987 174.700 0.002 0.000 0.985 71 T CA -0.383 61.718 62.100 0.002 0.000 0.955 71 T CB 0.246 69.113 68.868 -0.001 0.000 0.930 71 T HN 0.628 nan 8.240 nan 0.000 0.451 72 E N 2.616 122.816 120.200 0.001 0.000 2.235 72 E HA 0.657 5.007 4.350 -0.000 0.000 0.265 72 E C 0.432 177.029 176.600 -0.005 0.000 0.940 72 E CA -0.815 55.584 56.400 -0.001 0.000 0.819 72 E CB 1.836 31.537 29.700 0.001 0.000 1.206 72 E HN 1.088 nan 8.360 nan 0.000 0.409 78 N N -3.113 115.566 118.700 -0.036 0.000 1.850 78 N HA -0.094 4.646 4.740 -0.000 0.000 0.225 78 N C 1.650 177.147 175.510 -0.022 0.000 1.455 78 N CA 1.292 54.325 53.050 -0.028 0.000 0.689 78 N CB -0.035 38.433 38.487 -0.032 0.000 1.034 78 N HN 1.033 nan 8.380 nan 0.000 0.581 79 T N -1.138 113.404 114.554 -0.021 0.000 2.990 79 T HA -0.246 4.104 4.350 -0.000 0.000 0.235 79 T C 1.389 176.078 174.700 -0.017 0.000 1.110 79 T CA 2.460 64.549 62.100 -0.019 0.000 1.131 79 T CB -1.711 67.145 68.868 -0.019 0.000 0.791 79 T HN 1.578 nan 8.240 nan 0.000 0.512 80 G N -0.750 108.037 108.800 -0.022 0.000 2.661 80 G HA2 0.214 4.174 3.960 -0.000 0.000 0.685 80 G HA3 0.214 4.174 3.960 -0.000 0.000 0.685 80 G C -0.493 174.397 174.900 -0.016 0.000 1.298 80 G CA -0.284 44.805 45.100 -0.017 0.000 0.855 80 G HN 1.041 nan 8.290 nan 0.000 0.560 81 T N 1.448 115.996 114.554 -0.010 0.000 2.847 81 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 81 T C 0.218 174.918 174.700 -0.001 0.000 0.998 81 T CA 0.105 62.202 62.100 -0.005 0.000 0.967 81 T CB 1.339 70.205 68.868 -0.003 0.000 0.954 81 T HN 0.868 nan 8.240 nan 0.000 0.441 82 S N 3.552 119.251 115.700 -0.002 0.000 2.616 82 S HA 0.683 5.153 4.470 -0.000 0.000 0.277 82 S C 0.008 174.609 174.600 0.001 0.000 1.234 82 S CA -1.005 57.194 58.200 -0.001 0.000 1.028 82 S CB 0.947 64.143 63.200 -0.007 0.000 0.988 82 S HN 0.796 nan 8.310 nan 0.000 0.522 83 K N 0.180 120.585 120.400 0.009 0.000 2.522 83 K HA 0.620 4.940 4.320 -0.000 0.000 0.275 83 K C -1.619 175.006 176.600 0.043 0.000 1.006 83 K CA -0.915 55.383 56.287 0.018 0.000 0.890 83 K CB 1.070 33.587 32.500 0.029 0.000 1.475 83 K HN 0.428 nan 8.250 nan 0.000 0.441 84 I N 2.061 122.675 120.570 0.073 0.000 2.321 84 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 84 I C -0.854 175.447 176.117 0.306 0.000 0.998 84 I CA -0.890 60.511 61.300 0.169 0.000 1.227 84 I CB 1.408 39.494 38.000 0.143 0.000 1.368 84 I HN 0.357 nan 8.210 nan 0.000 0.466 85 I N 6.306 127.031 120.570 0.258 0.000 2.892 85 I HA 0.448 4.618 4.170 -0.000 0.000 0.306 85 I C -2.421 173.748 176.117 0.088 0.000 1.078 85 I CA -2.476 58.882 61.300 0.097 0.000 1.032 85 I CB 1.744 39.753 38.000 0.015 0.000 1.229 85 I HN 0.402 nan 8.210 nan 0.000 0.435 86 P HA 0.017 nan 4.420 nan 0.000 0.263 86 P C -0.878 176.511 177.300 0.148 0.000 1.175 86 P CA 0.855 63.858 63.100 -0.163 0.000 0.761 86 P CB 0.449 31.925 31.700 -0.374 0.000 0.794 87 Y N 3.052 123.402 120.300 0.083 0.000 3.147 87 Y HA 0.327 4.877 4.550 -0.000 0.000 0.153 87 Y C 0.317 176.249 175.900 0.054 0.000 0.875 87 Y CA 0.415 58.556 58.100 0.068 0.000 1.849 87 Y CB 0.340 38.858 38.460 0.097 0.000 1.322 87 Y HN 0.308 nan 8.280 nan 0.000 0.348 88 E N -0.499 119.636 120.200 -0.108 0.000 2.334 88 E HA 0.418 4.768 4.350 -0.000 0.000 0.256 88 E C 0.586 177.191 176.600 0.008 0.000 0.958 88 E CA 0.344 56.642 56.400 -0.171 0.000 0.821 88 E CB 1.093 30.604 29.700 -0.315 0.000 1.269 88 E HN 0.367 nan 8.360 nan 0.000 0.413 89 E N 0.096 120.290 120.200 -0.010 0.000 2.285 89 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 89 E C 0.725 177.344 176.600 0.032 0.000 0.997 89 E CA 1.423 57.839 56.400 0.026 0.000 0.845 89 E CB -0.147 29.556 29.700 0.005 0.000 0.782 89 E HN 0.459 nan 8.360 nan 0.000 0.491 90 T N -2.783 111.784 114.554 0.022 0.000 2.896 90 T HA 0.575 4.925 4.350 -0.000 0.000 0.297 90 T C -3.155 171.567 174.700 0.036 0.000 1.108 90 T CA -2.146 59.964 62.100 0.017 0.000 1.004 90 T CB 1.991 70.862 68.868 0.004 0.000 1.159 90 T HN -0.079 nan 8.240 nan 0.000 0.499 91 P HA 0.359 nan 4.420 nan 0.000 0.265 91 P C 0.033 177.358 177.300 0.041 0.000 1.193 91 P CA -0.079 63.050 63.100 0.048 0.000 0.765 91 P CB 0.102 31.808 31.700 0.009 0.000 0.823 92 R N 2.700 123.241 120.500 0.069 0.000 2.442 92 R HA 0.297 4.637 4.340 -0.000 0.000 0.291 92 R C -0.460 175.843 176.300 0.004 0.000 1.069 92 R CA -0.213 55.910 56.100 0.039 0.000 1.022 92 R CB -0.776 29.567 30.300 0.072 0.000 0.976 92 R HN 0.608 nan 8.270 nan 0.000 0.443 93 L N 2.929 124.143 121.223 -0.016 0.000 2.325 93 L HA 0.579 4.918 4.340 -0.000 0.000 0.281 93 L C -0.734 176.100 176.870 -0.059 0.000 1.004 93 L CA -0.718 54.098 54.840 -0.039 0.000 0.823 93 L CB 2.306 44.343 42.059 -0.037 0.000 1.236 93 L HN 0.437 nan 8.230 nan 0.000 0.415 94 V N 6.126 125.993 119.914 -0.078 0.000 2.407 94 V HA 0.381 4.501 4.120 -0.000 0.000 0.278 94 V C -0.176 175.821 176.094 -0.162 0.000 1.037 94 V CA -0.550 61.686 62.300 -0.106 0.000 0.900 94 V CB 1.621 33.384 31.823 -0.099 0.000 0.983 94 V HN 0.532 nan 8.190 nan 0.000 0.459 95 V N 5.993 125.786 119.914 -0.202 0.000 2.333 95 V HA 0.409 4.529 4.120 -0.000 0.000 0.274 95 V C 0.064 175.904 176.094 -0.423 0.000 1.028 95 V CA -0.582 61.507 62.300 -0.353 0.000 0.851 95 V CB 1.281 32.918 31.823 -0.310 0.000 1.000 95 V HN 0.841 nan 8.190 nan 0.000 0.456 96 K N 3.397 123.481 120.400 -0.527 0.000 2.450 96 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 96 K C -1.049 175.241 176.600 -0.517 0.000 0.953 96 K CA -0.623 55.419 56.287 -0.408 0.000 0.844 96 K CB 1.269 33.619 32.500 -0.250 0.000 1.103 96 K HN 0.609 nan 8.250 nan 0.000 0.429 97 D N 5.211 125.389 120.400 -0.370 0.000 2.380 97 D HA 0.133 4.773 4.640 -0.000 0.000 0.230 97 D C 0.501 176.746 176.300 -0.091 0.000 1.154 97 D CA -0.196 53.684 54.000 -0.200 0.000 0.859 97 D CB 0.922 41.704 40.800 -0.030 0.000 1.045 97 D HN 0.590 nan 8.370 nan 0.000 0.495 98 L N 3.501 124.688 121.223 -0.059 0.000 2.592 98 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 98 L C 2.199 179.068 176.870 -0.001 0.000 1.127 98 L CA -0.090 54.728 54.840 -0.036 0.000 0.884 98 L CB 0.137 42.170 42.059 -0.043 0.000 1.065 98 L HN 0.204 nan 8.230 nan 0.000 0.457 99 R N 0.845 121.364 120.500 0.031 0.000 2.115 99 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 99 R C 1.500 177.815 176.300 0.026 0.000 1.111 99 R CA 1.783 57.909 56.100 0.044 0.000 0.976 99 R CB -0.355 29.993 30.300 0.080 0.000 0.870 99 R HN 0.523 nan 8.270 nan 0.000 0.445 100 D N 0.084 120.495 120.400 0.018 0.000 2.269 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 100 D C 0.282 176.582 176.300 0.000 0.000 0.963 100 D CA 0.526 54.532 54.000 0.009 0.000 0.864 100 D CB -0.094 40.710 40.800 0.007 0.000 0.936 100 D HN 0.026 nan 8.370 nan 0.000 0.505 101 D N -0.100 120.296 120.400 -0.006 0.000 2.339 101 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 101 D C 1.377 177.671 176.300 -0.010 0.000 1.183 101 D CA -0.013 53.980 54.000 -0.011 0.000 0.859 101 D CB 0.998 41.786 40.800 -0.020 0.000 1.067 101 D HN 0.102 nan 8.370 nan 0.000 0.484 102 S N 2.324 118.019 115.700 -0.008 0.000 2.442 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 102 S C 1.714 176.307 174.600 -0.013 0.000 1.007 102 S CA 1.623 59.818 58.200 -0.008 0.000 0.965 102 S CB -0.306 62.891 63.200 -0.006 0.000 0.773 102 S HN 0.503 nan 8.310 nan 0.000 0.504 103 S N 0.336 116.027 115.700 -0.016 0.000 2.528 103 S HA 0.602 5.072 4.470 -0.000 0.000 0.219 103 S C 0.954 175.535 174.600 -0.031 0.000 0.985 103 S CA 0.258 58.445 58.200 -0.020 0.000 0.914 103 S CB -0.428 62.762 63.200 -0.017 0.000 0.776 103 S HN 0.768 nan 8.310 nan 0.000 0.526 104 A N 3.421 126.221 122.820 -0.034 0.000 2.366 104 A HA 0.576 4.896 4.320 -0.000 0.000 0.249 104 A C -1.954 175.593 177.584 -0.062 0.000 1.084 104 A CA -1.462 50.545 52.037 -0.050 0.000 0.794 104 A CB -0.432 18.543 19.000 -0.042 0.000 1.034 104 A HN 0.372 nan 8.150 nan 0.000 0.491 105 P HA 0.258 nan 4.420 nan 0.000 0.271 105 P C -0.161 177.100 177.300 -0.066 0.000 1.218 105 P CA 0.157 63.190 63.100 -0.113 0.000 0.780 105 P CB 0.671 32.244 31.700 -0.213 0.000 0.901 106 T N -1.367 113.154 114.554 -0.054 0.000 2.942 106 T HA 0.326 4.676 4.350 -0.000 0.000 0.289 106 T C 1.116 175.803 174.700 -0.021 0.000 1.044 106 T CA -0.740 61.350 62.100 -0.018 0.000 1.023 106 T CB 1.076 69.936 68.868 -0.013 0.000 1.123 106 T HN 0.126 nan 8.240 nan 0.000 0.512 107 I N 1.354 121.937 120.570 0.022 0.000 2.226 107 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 107 I C 2.595 178.692 176.117 -0.033 0.000 1.100 107 I CA 1.961 63.282 61.300 0.036 0.000 1.374 107 I CB -0.429 37.629 38.000 0.095 0.000 1.057 107 I HN 0.977 nan 8.210 nan 0.000 0.413 108 E N -0.399 119.784 120.200 -0.027 0.000 2.072 108 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 108 E C 2.278 178.824 176.600 -0.089 0.000 0.985 108 E CA 1.278 57.650 56.400 -0.047 0.000 0.801 108 E CB -1.108 28.579 29.700 -0.022 0.000 0.750 108 E HN 0.425 nan 8.360 nan 0.000 0.452 109 G N 1.640 110.388 108.800 -0.086 0.000 2.446 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 109 G C 1.638 176.434 174.900 -0.173 0.000 1.168 109 G CA 1.140 46.178 45.100 -0.103 0.000 0.771 109 G HN 0.203 nan 8.290 nan 0.000 0.551 110 L N -0.184 120.893 121.223 -0.243 0.000 1.989 110 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 110 L C 3.212 179.593 176.870 -0.815 0.000 1.071 110 L CA 1.490 56.045 54.840 -0.474 0.000 0.749 110 L CB -0.367 41.431 42.059 -0.434 0.000 0.890 110 L HN 0.142 nan 8.230 nan 0.000 0.431 111 R N -0.108 119.979 120.500 -0.689 0.000 2.091 111 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 111 R C 2.329 178.482 176.300 -0.246 0.000 1.136 111 R CA 1.368 57.172 56.100 -0.494 0.000 0.959 111 R CB -0.276 29.920 30.300 -0.173 0.000 0.856 111 R HN 0.379 nan 8.270 nan 0.000 0.437 112 K N 0.222 120.517 120.400 -0.175 0.000 2.025 112 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 112 K C 1.952 178.506 176.600 -0.076 0.000 1.049 112 K CA 1.429 57.662 56.287 -0.090 0.000 0.933 112 K CB -0.069 32.393 32.500 -0.065 0.000 0.714 112 K HN 0.133 nan 8.250 nan 0.000 0.438 113 A N 0.344 123.102 122.820 -0.103 0.000 2.238 113 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 113 A C 1.196 178.767 177.584 -0.023 0.000 1.177 113 A CA 0.770 52.774 52.037 -0.054 0.000 0.804 113 A CB -0.254 18.718 19.000 -0.047 0.000 0.823 113 A HN 0.445 nan 8.150 nan 0.000 0.482 114 G N -1.293 107.469 108.800 -0.064 0.000 2.182 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 114 G C 0.231 175.322 174.900 0.317 0.000 1.042 114 G CA -0.261 44.898 45.100 0.099 0.000 0.775 114 G HN 0.992 nan 8.290 nan 0.000 0.501 115 F N -1.969 118.099 119.950 0.198 0.000 2.695 115 F HA -0.145 4.382 4.527 -0.000 0.000 0.305 115 F C -1.084 174.978 175.800 0.437 0.000 1.044 115 F CA 0.314 58.529 58.000 0.358 0.000 1.049 115 F CB -1.633 37.590 39.000 0.373 0.000 1.267 115 F HN 0.340 nan 8.300 nan 0.000 0.828 116 P HA 0.112 nan 4.420 nan 0.000 0.276 116 P C 0.814 178.234 177.300 0.201 0.000 1.244 116 P CA -0.537 62.710 63.100 0.245 0.000 0.801 116 P CB 1.338 33.065 31.700 0.045 0.000 1.006 117 L N 1.174 122.176 121.223 -0.369 0.000 2.131 117 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 117 L C 1.382 178.178 176.870 -0.123 0.000 1.092 117 L CA 1.622 56.092 54.840 -0.616 0.000 0.759 117 L CB -1.217 40.114 42.059 -1.214 0.000 0.903 117 L HN 0.395 nan 8.230 nan 0.000 0.435 121 D N 2.159 122.610 120.400 0.084 0.000 2.450 121 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 121 D C 1.435 177.774 176.300 0.065 0.000 1.162 121 D CA 0.591 54.624 54.000 0.055 0.000 0.879 121 D CB 1.116 41.930 40.800 0.023 0.000 1.163 121 D HN 0.717 nan 8.370 nan 0.000 0.472 122 E N 3.098 123.341 120.200 0.071 0.000 2.153 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 122 E C 0.876 177.496 176.600 0.033 0.000 0.988 122 E CA 0.792 57.230 56.400 0.064 0.000 0.811 122 E CB -0.174 29.572 29.700 0.077 0.000 0.746 122 E HN 0.405 nan 8.360 nan 0.000 0.466 123 N N 0.816 119.534 118.700 0.031 0.000 2.309 123 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 123 N C 1.847 177.354 175.510 -0.004 0.000 1.018 123 N CA 1.277 54.335 53.050 0.012 0.000 0.876 123 N CB 0.206 38.704 38.487 0.018 0.000 0.972 123 N HN 0.155 nan 8.380 nan 0.000 0.434 124 V N 0.772 120.685 119.914 -0.003 0.000 2.374 124 V HA -0.072 4.048 4.120 -0.000 0.000 0.241 124 V C 2.302 178.380 176.094 -0.026 0.000 1.034 124 V CA 1.173 63.461 62.300 -0.021 0.000 1.037 124 V CB -0.266 31.541 31.823 -0.028 0.000 0.682 124 V HN 0.201 nan 8.190 nan 0.000 0.463 125 V N -2.097 117.817 119.914 0.001 0.000 3.590 125 V HA 0.612 4.732 4.120 -0.000 0.000 0.265 125 V C 0.715 176.817 176.094 0.013 0.000 1.239 125 V CA 0.420 62.728 62.300 0.013 0.000 1.117 125 V CB -0.204 31.662 31.823 0.071 0.000 0.818 125 V HN 0.312 nan 8.190 nan 0.000 0.451 126 A N 1.484 124.307 122.820 0.005 0.000 2.337 126 A HA 0.834 5.154 4.320 -0.000 0.000 0.329 126 A C -1.473 176.083 177.584 -0.047 0.000 1.146 126 A CA -1.594 50.437 52.037 -0.011 0.000 0.800 126 A CB 1.245 20.247 19.000 0.003 0.000 1.220 126 A HN 0.191 nan 8.150 nan 0.000 0.472 127 P HA 0.008 nan 4.420 nan 0.000 0.229 127 P C 0.216 177.440 177.300 -0.127 0.000 1.160 127 P CA 0.900 63.944 63.100 -0.092 0.000 0.777 127 P CB 0.379 32.024 31.700 -0.091 0.000 0.814 128 R N -1.156 119.248 120.500 -0.161 0.000 2.680 128 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 128 R C -0.262 175.954 176.300 -0.140 0.000 1.026 128 R CA -0.892 55.084 56.100 -0.207 0.000 0.889 128 R CB 1.975 32.009 30.300 -0.444 0.000 1.241 128 R HN -0.201 nan 8.270 nan 0.000 0.463 129 K N 0.479 120.826 120.400 -0.089 0.000 2.436 129 K HA 0.007 4.327 4.320 -0.000 0.000 0.275 129 K C 0.674 177.268 176.600 -0.011 0.000 0.999 129 K CA 0.279 56.553 56.287 -0.022 0.000 0.980 129 K CB 0.736 33.245 32.500 0.015 0.000 0.919 129 K HN 0.542 nan 8.250 nan 0.000 0.484 130 T N 0.866 115.396 114.554 -0.040 0.000 2.635 130 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 130 T C 0.759 175.444 174.700 -0.025 0.000 1.040 130 T CA 0.993 63.014 62.100 -0.133 0.000 1.156 130 T CB 0.064 68.555 68.868 -0.627 0.000 0.863 130 T HN 0.203 nan 8.240 nan 0.000 0.430 131 L N 0.764 121.993 121.223 0.011 0.000 2.307 131 L HA 0.857 5.197 4.340 -0.000 0.000 0.284 131 L C 0.391 177.314 176.870 0.088 0.000 1.023 131 L CA -1.104 53.779 54.840 0.071 0.000 0.810 131 L CB 0.341 42.468 42.059 0.114 0.000 1.231 131 L HN 0.505 nan 8.230 nan 0.000 0.423 143 K N 1.532 121.849 120.400 -0.138 0.000 2.527 143 K HA 0.505 4.825 4.320 -0.000 0.000 0.240 143 K C -2.675 173.867 176.600 -0.096 0.000 0.989 143 K CA -1.531 54.747 56.287 -0.015 0.000 0.985 143 K CB 1.364 33.895 32.500 0.051 0.000 1.221 143 K HN 0.192 nan 8.250 nan 0.000 0.458 144 P HA -0.009 nan 4.420 nan 0.000 0.272 144 P C 0.827 178.187 177.300 0.101 0.000 1.223 144 P CA -0.437 62.582 63.100 -0.135 0.000 0.784 144 P CB 0.922 32.578 31.700 -0.074 0.000 0.923 145 V N 1.373 121.350 119.914 0.105 0.000 2.407 145 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 145 V C 1.086 177.260 176.094 0.133 0.000 1.055 145 V CA 1.764 64.137 62.300 0.121 0.000 1.049 145 V CB -0.673 31.258 31.823 0.180 0.000 0.662 145 V HN 0.411 nan 8.190 nan 0.000 0.455 146 L N -0.599 120.704 121.223 0.134 0.000 2.526 146 L HA 0.613 4.952 4.340 -0.000 0.000 0.263 146 L C -1.401 175.517 176.870 0.081 0.000 0.943 146 L CA -0.085 54.813 54.840 0.097 0.000 0.859 146 L CB 1.926 44.004 42.059 0.030 0.000 1.313 146 L HN -0.022 nan 8.230 nan 0.000 0.406 147 L N 5.086 126.343 121.223 0.057 0.000 2.422 147 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 147 L C -1.425 175.438 176.870 -0.011 0.000 0.984 147 L CA -0.642 54.204 54.840 0.011 0.000 0.819 147 L CB 2.145 44.179 42.059 -0.042 0.000 1.330 147 L HN 0.411 nan 8.230 nan 0.000 0.410 148 L N 2.060 123.269 121.223 -0.024 0.000 2.370 148 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 148 L C -0.596 176.242 176.870 -0.053 0.000 1.002 148 L CA -0.289 54.529 54.840 -0.037 0.000 0.818 148 L CB 1.942 43.975 42.059 -0.044 0.000 1.325 148 L HN 0.516 nan 8.230 nan 0.000 0.418 149 Q N 1.637 121.403 119.800 -0.057 0.000 2.292 149 Q HA 0.571 4.910 4.340 -0.000 0.000 0.270 149 Q C -1.775 174.174 176.000 -0.085 0.000 1.024 149 Q CA -0.716 55.038 55.803 -0.081 0.000 0.768 149 Q CB 1.781 30.474 28.738 -0.075 0.000 1.250 149 Q HN 0.519 nan 8.270 nan 0.000 0.447 150 L N 4.517 125.659 121.223 -0.136 0.000 2.261 150 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 150 L C -0.981 175.723 176.870 -0.277 0.000 1.059 150 L CA 0.150 54.899 54.840 -0.151 0.000 0.816 150 L CB 0.885 42.849 42.059 -0.157 0.000 1.191 150 L HN 0.641 nan 8.230 nan 0.000 0.431 151 N N 5.228 123.834 118.700 -0.156 0.000 2.444 151 N HA 0.267 5.007 4.740 -0.000 0.000 0.262 151 N C -1.038 174.440 175.510 -0.054 0.000 0.974 151 N CA -0.427 52.511 53.050 -0.186 0.000 0.933 151 N CB 1.140 39.584 38.487 -0.072 0.000 1.137 151 N HN 0.213 nan 8.380 nan 0.000 0.498 152 F N 3.219 123.011 119.950 -0.264 0.000 2.445 152 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 152 F C 1.215 176.929 175.800 -0.144 0.000 1.101 152 F CA -1.188 56.585 58.000 -0.378 0.000 1.177 152 F CB -0.113 38.432 39.000 -0.758 0.000 1.110 152 F HN 0.290 nan 8.300 nan 0.000 0.522 153 I N -0.298 120.377 120.570 0.175 0.000 3.023 153 I HA 0.573 4.743 4.170 -0.000 0.000 0.312 153 I C -0.496 175.717 176.117 0.160 0.000 1.056 153 I CA -1.399 59.974 61.300 0.122 0.000 1.033 153 I CB 1.880 39.925 38.000 0.076 0.000 1.233 153 I HN 0.281 nan 8.210 nan 0.000 0.462 154 K N 2.166 122.627 120.400 0.102 0.000 2.412 154 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 154 K C 0.751 177.404 176.600 0.088 0.000 1.046 154 K CA 0.734 57.076 56.287 0.092 0.000 0.999 154 K CB 0.544 33.074 32.500 0.050 0.000 0.941 154 K HN 1.062 nan 8.250 nan 0.000 0.474 155 G N 1.751 110.604 108.800 0.087 0.000 2.148 155 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 155 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 155 G C 0.339 175.298 174.900 0.099 0.000 0.981 155 G CA 0.003 45.140 45.100 0.063 0.000 0.670 155 G HN 1.019 nan 8.290 nan 0.000 0.528 156 G N -1.670 107.230 108.800 0.167 0.000 2.494 156 G HA2 0.710 4.669 3.960 -0.000 0.000 0.308 156 G HA3 0.710 4.669 3.960 -0.000 0.000 0.308 156 G C -1.858 173.228 174.900 0.310 0.000 1.263 156 G CA 0.046 45.277 45.100 0.218 0.000 0.840 156 G HN 1.419 nan 8.290 nan 0.000 0.479 157 L N -0.440 120.962 121.223 0.299 0.000 2.549 157 L HA 0.767 5.107 4.340 -0.000 0.000 0.259 157 L C -1.558 175.483 176.870 0.285 0.000 0.934 157 L CA -0.540 54.482 54.840 0.303 0.000 0.865 157 L CB 2.020 44.258 42.059 0.298 0.000 1.352 157 L HN 0.546 nan 8.230 nan 0.000 0.410 158 I N 5.185 125.879 120.570 0.207 0.000 2.410 158 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 158 I C -1.135 175.079 176.117 0.162 0.000 1.009 158 I CA -0.739 60.682 61.300 0.203 0.000 1.111 158 I CB 1.785 39.877 38.000 0.154 0.000 1.262 158 I HN 0.397 nan 8.210 nan 0.000 0.443 159 L N 6.921 128.272 121.223 0.214 0.000 2.265 159 L HA 0.525 4.864 4.340 -0.000 0.000 0.289 159 L C -0.298 176.630 176.870 0.098 0.000 1.033 159 L CA 0.518 55.439 54.840 0.135 0.000 0.814 159 L CB 1.214 43.379 42.059 0.176 0.000 1.203 159 L HN 0.494 nan 8.230 nan 0.000 0.423 160 T N 4.751 119.335 114.554 0.049 0.000 2.797 160 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 160 T C -0.643 174.061 174.700 0.007 0.000 0.991 160 T CA -0.397 61.727 62.100 0.040 0.000 0.979 160 T CB 1.486 70.381 68.868 0.045 0.000 0.943 160 T HN 0.348 nan 8.240 nan 0.000 0.444 161 V N 3.985 123.904 119.914 0.007 0.000 2.495 161 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 161 V C -0.393 175.701 176.094 0.000 0.000 1.031 161 V CA -1.021 61.277 62.300 -0.004 0.000 0.871 161 V CB 1.930 33.752 31.823 -0.003 0.000 0.988 161 V HN 0.748 nan 8.190 nan 0.000 0.432 162 N N 2.099 120.810 118.700 0.019 0.000 2.362 162 N HA 0.780 5.520 4.740 -0.000 0.000 0.298 162 N C -0.151 175.442 175.510 0.138 0.000 1.048 162 N CA -0.144 52.956 53.050 0.083 0.000 0.858 162 N CB 2.135 40.653 38.487 0.052 0.000 1.218 162 N HN 0.971 nan 8.380 nan 0.000 0.488 163 G N 0.551 109.436 108.800 0.140 0.000 2.643 163 G HA2 0.220 4.180 3.960 -0.000 0.000 0.305 163 G HA3 0.220 4.180 3.960 -0.000 0.000 0.305 163 G C -1.068 173.751 174.900 -0.136 0.000 1.387 163 G CA -0.428 44.692 45.100 0.034 0.000 0.982 163 G HN 0.288 nan 8.290 nan 0.000 0.501 164 Q N 1.176 120.809 119.800 -0.279 0.000 2.271 164 Q HA 0.010 4.350 4.340 -0.000 0.000 0.273 164 Q C 0.908 176.718 176.000 -0.317 0.000 1.051 164 Q CA 0.181 55.574 55.803 -0.684 0.000 0.901 164 Q CB 0.391 28.854 28.738 -0.458 0.000 1.174 164 Q HN 0.881 nan 8.270 nan 0.000 0.385 165 H N 2.025 120.874 119.070 -0.368 0.000 2.489 165 H HA -0.067 4.488 4.556 -0.000 0.000 0.293 165 H C 1.462 176.717 175.328 -0.123 0.000 1.066 165 H CA 0.958 56.898 56.048 -0.181 0.000 1.305 165 H CB 0.600 30.291 29.762 -0.118 0.000 1.386 165 H HN 0.814 nan 8.280 nan 0.000 0.551 166 G N -0.178 108.633 108.800 0.019 0.000 2.464 166 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 166 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 166 G C 0.660 175.548 174.900 -0.019 0.000 1.138 166 G CA 0.372 45.472 45.100 -0.000 0.000 0.793 166 G HN 0.456 nan 8.290 nan 0.000 0.539 172 G N 1.042 109.781 108.800 -0.101 0.000 2.408 172 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 172 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 172 G C 1.284 176.105 174.900 -0.132 0.000 1.150 172 G CA 1.478 46.502 45.100 -0.127 0.000 0.776 172 G HN 0.531 nan 8.290 nan 0.000 0.542 173 Q N 0.014 119.717 119.800 -0.162 0.000 2.079 173 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 173 Q C 2.150 178.080 176.000 -0.116 0.000 0.974 173 Q CA 1.694 57.404 55.803 -0.156 0.000 0.840 173 Q CB -0.203 28.398 28.738 -0.228 0.000 0.898 173 Q HN 0.441 nan 8.270 nan 0.000 0.430 174 D N -0.287 120.045 120.400 -0.113 0.000 2.117 174 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 174 D C 1.692 177.991 176.300 -0.002 0.000 0.987 174 D CA 1.564 55.557 54.000 -0.013 0.000 0.829 174 D CB -0.172 40.624 40.800 -0.006 0.000 0.961 174 D HN 0.379 nan 8.370 nan 0.000 0.460 175 A N 0.218 123.010 122.820 -0.046 0.000 1.902 175 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 175 A C 2.489 179.995 177.584 -0.130 0.000 1.181 175 A CA 1.325 53.319 52.037 -0.072 0.000 0.623 175 A CB -0.798 18.157 19.000 -0.075 0.000 0.818 175 A HN 0.396 nan 8.150 nan 0.000 0.443 176 I N -0.367 120.121 120.570 -0.136 0.000 2.179 176 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 176 I C 2.290 178.329 176.117 -0.130 0.000 1.088 176 I CA 1.467 62.669 61.300 -0.164 0.000 1.357 176 I CB -0.393 37.518 38.000 -0.148 0.000 1.051 176 I HN 0.305 nan 8.210 nan 0.000 0.409 177 I N 0.332 120.844 120.570 -0.097 0.000 2.286 177 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 177 I C 2.785 178.681 176.117 -0.368 0.000 1.115 177 I CA 1.191 62.454 61.300 -0.063 0.000 1.392 177 I CB -0.474 37.579 38.000 0.088 0.000 1.065 177 I HN 0.199 nan 8.210 nan 0.000 0.418 178 R N 1.496 121.660 120.500 -0.560 0.000 2.083 178 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 178 R C 2.322 178.387 176.300 -0.391 0.000 1.137 178 R CA 1.585 57.178 56.100 -0.846 0.000 0.951 178 R CB -0.214 29.850 30.300 -0.394 0.000 0.851 178 R HN 0.325 nan 8.270 nan 0.000 0.434 179 L N 0.688 121.817 121.223 -0.156 0.000 2.093 179 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 179 L C 2.514 179.479 176.870 0.158 0.000 1.085 179 L CA 0.494 55.389 54.840 0.092 0.000 0.755 179 L CB -0.541 41.538 42.059 0.034 0.000 0.904 179 L HN 0.287 nan 8.230 nan 0.000 0.435 180 L N -0.530 120.715 121.223 0.036 0.000 2.042 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 180 L C 2.703 179.631 176.870 0.096 0.000 1.076 180 L CA 1.923 56.825 54.840 0.102 0.000 0.749 180 L CB -0.607 41.522 42.059 0.116 0.000 0.893 180 L HN 0.112 nan 8.230 nan 0.000 0.432 181 S N -0.837 114.802 115.700 -0.101 0.000 2.370 181 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 181 S C 2.078 176.551 174.600 -0.212 0.000 1.033 181 S CA 1.615 59.599 58.200 -0.360 0.000 1.011 181 S CB -0.229 62.411 63.200 -0.933 0.000 0.852 181 S HN 0.537 nan 8.310 nan 0.000 0.457 182 K N 0.672 120.976 120.400 -0.160 0.000 2.032 182 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 182 K C 2.415 178.911 176.600 -0.174 0.000 1.048 182 K CA 1.280 57.478 56.287 -0.149 0.000 0.927 182 K CB -0.443 31.995 32.500 -0.103 0.000 0.712 182 K HN 0.426 nan 8.250 nan 0.000 0.441 183 A N 1.160 123.936 122.820 -0.073 0.000 1.883 183 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 183 A C 2.476 180.034 177.584 -0.042 0.000 1.186 183 A CA 1.755 53.758 52.037 -0.057 0.000 0.624 183 A CB -1.112 17.987 19.000 0.165 0.000 0.822 183 A HN 0.460 nan 8.150 nan 0.000 0.444 184 C N -0.944 118.358 119.300 0.003 0.000 2.413 184 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 184 C C 2.656 177.630 174.990 -0.027 0.000 1.265 184 C CA 1.163 60.191 59.018 0.015 0.000 1.752 184 C CB -1.368 26.402 27.740 0.050 0.000 1.998 184 C HN 0.551 nan 8.230 nan 0.000 0.489 185 R N 0.761 121.216 120.500 -0.074 0.000 2.313 185 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 185 R C 0.203 176.447 176.300 -0.093 0.000 0.958 185 R CA 0.133 56.184 56.100 -0.083 0.000 1.047 185 R CB -0.222 30.014 30.300 -0.108 0.000 0.955 185 R HN 0.549 nan 8.270 nan 0.000 0.481 186 N N 1.691 120.321 118.700 -0.116 0.000 2.735 186 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 186 N C -1.069 174.334 175.510 -0.180 0.000 1.083 186 N CA 1.073 54.038 53.050 -0.142 0.000 0.703 186 N CB -0.963 37.468 38.487 -0.092 0.000 1.005 186 N HN 0.481 nan 8.380 nan 0.000 0.550 187 E N 0.248 120.310 120.200 -0.231 0.000 2.266 187 E HA 0.287 4.637 4.350 -0.000 0.000 0.277 187 E C 0.041 176.409 176.600 -0.387 0.000 1.018 187 E CA -0.329 55.930 56.400 -0.236 0.000 0.840 187 E CB 1.108 30.701 29.700 -0.178 0.000 1.082 187 E HN 0.123 nan 8.360 nan 0.000 0.395 188 S N 2.682 118.221 115.700 -0.268 0.000 2.528 188 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 188 S C -0.597 173.878 174.600 -0.209 0.000 1.297 188 S CA -0.677 57.367 58.200 -0.260 0.000 1.052 188 S CB 0.058 63.192 63.200 -0.110 0.000 0.917 188 S HN 0.251 nan 8.310 nan 0.000 0.492 189 F N 3.464 123.422 119.950 0.014 0.000 2.456 189 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 189 F C 1.607 177.436 175.800 0.048 0.000 1.095 189 F CA -0.643 57.390 58.000 0.054 0.000 1.216 189 F CB 0.234 39.301 39.000 0.113 0.000 1.125 189 F HN 0.578 nan 8.300 nan 0.000 0.549 190 T N -0.619 114.082 114.554 0.246 0.000 2.828 190 T HA 0.135 4.484 4.350 -0.000 0.000 0.290 190 T C 1.069 175.863 174.700 0.157 0.000 1.019 190 T CA -0.768 61.422 62.100 0.150 0.000 1.031 190 T CB 1.011 69.943 68.868 0.106 0.000 1.001 190 T HN 0.550 nan 8.240 nan 0.000 0.531 191 E N 0.255 120.521 120.200 0.110 0.000 2.153 191 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 191 E C 1.961 178.616 176.600 0.093 0.000 0.988 191 E CA 0.794 57.253 56.400 0.099 0.000 0.811 191 E CB -0.194 29.548 29.700 0.070 0.000 0.746 191 E HN 0.801 nan 8.360 nan 0.000 0.466 192 E N 1.282 121.530 120.200 0.080 0.000 2.051 192 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 192 E C 1.733 178.375 176.600 0.070 0.000 0.991 192 E CA 1.070 57.510 56.400 0.067 0.000 0.799 192 E CB 0.108 29.841 29.700 0.055 0.000 0.748 192 E HN 0.368 nan 8.360 nan 0.000 0.449 193 E N 0.100 120.353 120.200 0.087 0.000 2.077 193 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 193 E C 2.309 178.941 176.600 0.053 0.000 0.989 193 E CA 1.208 57.645 56.400 0.063 0.000 0.800 193 E CB -0.130 29.637 29.700 0.113 0.000 0.746 193 E HN 0.306 nan 8.360 nan 0.000 0.452 194 I N 0.750 121.416 120.570 0.162 0.000 2.202 194 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 194 I C 2.405 178.627 176.117 0.174 0.000 1.091 194 I CA 0.803 62.262 61.300 0.265 0.000 1.368 194 I CB -0.164 37.980 38.000 0.241 0.000 1.058 194 I HN -0.023 nan 8.210 nan 0.000 0.410 195 S N 0.729 116.497 115.700 0.114 0.000 2.359 195 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 195 S C 1.375 176.019 174.600 0.074 0.000 1.035 195 S CA 0.987 59.239 58.200 0.086 0.000 1.018 195 S CB -0.484 62.754 63.200 0.065 0.000 0.876 195 S HN 0.484 nan 8.310 nan 0.000 0.448 199 L N 2.461 123.718 121.223 0.056 0.000 2.559 199 L HA 0.104 4.444 4.340 -0.000 0.000 0.274 199 L C 0.164 177.064 176.870 0.050 0.000 1.205 199 L CA 0.254 55.138 54.840 0.073 0.000 0.907 199 L CB 0.188 42.333 42.059 0.142 0.000 1.153 199 L HN 0.103 nan 8.230 nan 0.000 0.490 200 D N 3.947 124.354 120.400 0.012 0.000 2.472 200 D HA -0.016 4.624 4.640 -0.000 0.000 0.248 200 D C 1.043 177.344 176.300 0.002 0.000 1.174 200 D CA 0.450 54.444 54.000 -0.010 0.000 0.883 200 D CB 0.686 41.476 40.800 -0.017 0.000 1.149 200 D HN 0.558 nan 8.370 nan 0.000 0.488 201 R N 2.978 123.483 120.500 0.009 0.000 2.119 201 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 201 R C 2.102 178.399 176.300 -0.005 0.000 1.088 201 R CA 1.294 57.428 56.100 0.055 0.000 0.984 201 R CB -0.193 30.129 30.300 0.035 0.000 0.884 201 R HN 0.411 nan 8.270 nan 0.000 0.447 202 K N 1.054 121.439 120.400 -0.025 0.000 2.439 202 K HA -0.048 4.272 4.320 -0.000 0.000 0.197 202 K C 1.598 178.156 176.600 -0.070 0.000 1.041 202 K CA 1.557 57.821 56.287 -0.038 0.000 0.970 202 K CB -0.524 31.960 32.500 -0.027 0.000 0.773 202 K HN 0.467 nan 8.250 nan 0.000 0.479 203 T N -4.733 109.778 114.554 -0.071 0.000 3.091 203 T HA 0.202 4.552 4.350 -0.000 0.000 0.277 203 T C 1.536 176.175 174.700 -0.102 0.000 0.996 203 T CA 0.573 62.621 62.100 -0.086 0.000 0.897 203 T CB 0.382 69.209 68.868 -0.069 0.000 1.109 203 T HN -0.002 nan 8.240 nan 0.000 0.534 204 V N 1.497 121.334 119.914 -0.127 0.000 2.626 204 V HA 0.174 4.294 4.120 -0.000 0.000 0.252 204 V C 0.644 176.640 176.094 -0.164 0.000 1.067 204 V CA 0.989 63.167 62.300 -0.204 0.000 1.081 204 V CB 0.041 31.632 31.823 -0.387 0.000 0.686 204 V HN 0.510 nan 8.190 nan 0.000 0.468 205 V N 2.659 122.505 119.914 -0.113 0.000 2.293 205 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 205 V C -2.320 173.730 176.094 -0.074 0.000 1.021 205 V CA -1.711 60.541 62.300 -0.081 0.000 0.815 205 V CB 0.872 32.665 31.823 -0.051 0.000 1.025 205 V HN 0.351 nan 8.190 nan 0.000 0.448 206 P HA 0.135 nan 4.420 nan 0.000 0.265 206 P C -0.433 176.837 177.300 -0.050 0.000 1.193 206 P CA -0.259 62.805 63.100 -0.061 0.000 0.765 206 P CB 0.470 32.142 31.700 -0.048 0.000 0.823 207 L N 3.280 124.466 121.223 -0.061 0.000 2.417 207 L HA 0.225 4.564 4.340 -0.000 0.000 0.268 207 L C 0.671 177.532 176.870 -0.015 0.000 1.158 207 L CA 0.114 54.929 54.840 -0.042 0.000 0.819 207 L CB -0.165 41.851 42.059 -0.072 0.000 1.112 207 L HN 0.297 nan 8.230 nan 0.000 0.458 214 G N 3.703 112.448 108.800 -0.090 0.000 3.252 214 G HA2 0.855 4.815 3.960 -0.000 0.000 0.181 214 G HA3 0.855 4.815 3.960 -0.000 0.000 0.181 214 G C -1.430 173.407 174.900 -0.105 0.000 1.187 214 G CA 0.009 45.061 45.100 -0.079 0.000 0.886 214 G HN 0.620 nan 8.290 nan 0.000 0.615 215 P HA 0.147 nan 4.420 nan 0.000 0.229 215 P C 1.306 178.557 177.300 -0.082 0.000 1.160 215 P CA 1.573 64.618 63.100 -0.092 0.000 0.777 215 P CB 0.019 31.683 31.700 -0.060 0.000 0.814 216 E N 0.264 120.430 120.200 -0.057 0.000 2.455 216 E HA -0.094 4.256 4.350 -0.000 0.000 0.202 216 E C 1.598 178.175 176.600 -0.038 0.000 1.045 216 E CA 0.876 57.260 56.400 -0.026 0.000 0.872 216 E CB -1.136 28.556 29.700 -0.013 0.000 0.792 216 E HN 0.245 nan 8.360 nan 0.000 0.542 217 L N 0.832 121.989 121.223 -0.110 0.000 2.959 217 L HA 0.229 4.569 4.340 -0.000 0.000 0.259 217 L C -0.407 176.329 176.870 -0.222 0.000 1.185 217 L CA -0.286 54.459 54.840 -0.159 0.000 0.998 217 L CB 1.006 42.898 42.059 -0.279 0.000 1.337 217 L HN 0.000 nan 8.230 nan 0.000 0.555 218 D N 0.734 120.982 120.400 -0.253 0.000 2.493 218 D HA 0.048 4.687 4.640 -0.000 0.000 0.240 218 D C 0.682 176.617 176.300 -0.608 0.000 1.142 218 D CA 0.732 54.432 54.000 -0.500 0.000 0.872 218 D CB 0.222 40.681 40.800 -0.567 0.000 1.173 218 D HN 0.222 nan 8.370 nan 0.000 0.467 219 H N 0.924 119.771 119.070 -0.372 0.000 3.434 219 H HA -0.155 4.401 4.556 -0.000 0.000 0.191 219 H C 0.289 175.305 175.328 -0.520 0.000 1.037 219 H CA 0.734 56.430 56.048 -0.587 0.000 1.187 219 H CB -1.225 27.840 29.762 -1.162 0.000 1.080 219 H HN 0.575 nan 8.280 nan 0.000 0.338 220 Q N 0.601 120.258 119.800 -0.239 0.000 2.140 220 Q HA 0.295 4.635 4.340 -0.000 0.000 0.227 220 Q C 1.377 177.339 176.000 -0.064 0.000 0.798 220 Q CA 0.444 56.188 55.803 -0.099 0.000 0.987 220 Q CB 1.441 30.162 28.738 -0.027 0.000 1.161 220 Q HN 0.524 nan 8.270 nan 0.000 0.480 239 W N 0.373 121.654 121.300 -0.031 0.000 2.883 239 W HA 0.710 5.370 4.660 -0.000 0.000 0.335 239 W C -0.137 176.360 176.519 -0.037 0.000 1.083 239 W CA -0.319 57.001 57.345 -0.043 0.000 1.233 239 W CB 2.385 31.763 29.460 -0.136 0.000 1.412 239 W HN 1.140 nan 8.180 nan 0.000 0.490 240 A N 2.512 125.510 122.820 0.297 0.000 2.574 240 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 240 A C -1.913 175.759 177.584 0.145 0.000 1.062 240 A CA -0.733 51.338 52.037 0.057 0.000 0.686 240 A CB 0.897 19.939 19.000 0.070 0.000 1.285 240 A HN 0.349 nan 8.150 nan 0.000 0.403 241 F N 0.632 120.520 119.950 -0.104 0.000 2.396 241 F HA 0.674 5.201 4.527 -0.000 0.000 0.343 241 F C -0.316 175.306 175.800 -0.296 0.000 1.104 241 F CA -0.840 57.142 58.000 -0.029 0.000 1.161 241 F CB 0.693 39.676 39.000 -0.028 0.000 1.146 241 F HN 0.362 nan 8.300 nan 0.000 0.522 242 F N 0.810 121.003 119.950 0.405 0.000 2.507 242 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 242 F C 0.093 175.945 175.800 0.085 0.000 1.116 242 F CA -0.916 57.212 58.000 0.214 0.000 0.930 242 F CB 1.984 41.177 39.000 0.321 0.000 1.146 242 F HN 0.376 nan 8.300 nan 0.000 0.447 243 S N 1.934 117.663 115.700 0.048 0.000 2.608 243 S HA 0.802 5.272 4.470 -0.000 0.000 0.291 243 S C -1.157 173.262 174.600 -0.301 0.000 1.146 243 S CA -0.577 57.629 58.200 0.011 0.000 1.043 243 S CB 1.028 64.248 63.200 0.033 0.000 1.037 243 S HN 0.407 nan 8.310 nan 0.000 0.520 244 F N 0.603 120.568 119.950 0.026 0.000 2.536 244 F HA 0.413 4.940 4.527 -0.000 0.000 0.322 244 F C 0.820 176.595 175.800 -0.043 0.000 1.144 244 F CA -0.760 57.205 58.000 -0.060 0.000 0.924 244 F CB 2.159 41.072 39.000 -0.146 0.000 1.181 244 F HN 0.697 nan 8.300 nan 0.000 0.438 245 T N 4.177 118.772 114.554 0.068 0.000 2.898 245 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 245 T C -1.236 173.473 174.700 0.015 0.000 1.049 245 T CA -1.637 60.479 62.100 0.026 0.000 1.095 245 T CB 0.997 69.859 68.868 -0.010 0.000 0.976 245 T HN 0.349 nan 8.240 nan 0.000 0.539 246 P HA -0.136 nan 4.420 nan 0.000 0.216 246 P C 1.532 178.804 177.300 -0.047 0.000 1.153 246 P CA 2.106 65.193 63.100 -0.021 0.000 0.858 246 P CB -0.159 31.527 31.700 -0.024 0.000 0.789 247 K N 0.559 120.934 120.400 -0.041 0.000 2.009 247 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 247 K C 2.432 178.990 176.600 -0.070 0.000 1.049 247 K CA 2.168 58.425 56.287 -0.051 0.000 0.929 247 K CB -1.770 30.706 32.500 -0.041 0.000 0.714 247 K HN 0.207 nan 8.250 nan 0.000 0.440 248 A N 0.930 123.711 122.820 -0.065 0.000 1.892 248 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 248 A C 2.549 180.047 177.584 -0.142 0.000 1.188 248 A CA 1.815 53.799 52.037 -0.088 0.000 0.631 248 A CB -0.504 nan 19.000 nan 0.000 0.822 248 A HN 0.476 nan 8.150 nan 0.000 0.447 249 L N -0.615 120.526 121.223 -0.138 0.000 2.017 249 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 249 L C 3.303 180.051 176.870 -0.204 0.000 1.073 249 L CA 1.461 56.158 54.840 -0.238 0.000 0.745 249 L CB -0.623 41.274 42.059 -0.270 0.000 0.894 249 L HN 0.530 nan 8.230 nan 0.000 0.432 250 S N -0.241 115.377 115.700 -0.137 0.000 2.419 250 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 250 S C 1.989 176.525 174.600 -0.107 0.000 1.016 250 S CA 1.614 59.750 58.200 -0.107 0.000 0.974 250 S CB -0.310 62.845 63.200 -0.075 0.000 0.786 250 S HN 0.480 nan 8.310 nan 0.000 0.492 251 E N 0.093 120.220 120.200 -0.122 0.000 2.170 251 E HA 0.154 4.504 4.350 -0.000 0.000 0.191 251 E C 1.726 178.240 176.600 -0.143 0.000 0.981 251 E CA 0.224 56.555 56.400 -0.115 0.000 0.830 251 E CB -0.069 29.565 29.700 -0.109 0.000 0.775 251 E HN 0.552 nan 8.360 nan 0.000 0.470 252 L N 0.921 122.018 121.223 -0.210 0.000 2.291 252 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 252 L C 1.511 178.286 176.870 -0.159 0.000 1.120 252 L CA 0.697 55.391 54.840 -0.243 0.000 0.799 252 L CB -0.005 41.810 42.059 -0.406 0.000 0.925 252 L HN -0.009 nan 8.230 nan 0.000 0.446 266 F N 1.711 121.660 119.950 -0.001 0.000 2.692 266 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 266 F C -1.083 174.713 175.800 -0.007 0.000 1.123 266 F CA -1.188 56.809 58.000 -0.005 0.000 0.961 266 F CB 1.119 40.116 39.000 -0.004 0.000 1.383 266 F HN 0.102 nan 8.300 nan 0.000 0.483 267 V N -0.723 119.292 119.914 0.169 0.000 3.007 267 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 267 V C -0.375 175.859 176.094 0.232 0.000 1.120 267 V CA -0.386 61.952 62.300 0.063 0.000 0.980 267 V CB 0.790 32.601 31.823 -0.020 0.000 1.033 267 V HN 1.318 nan 8.190 nan 0.000 0.429 268 S N 1.242 117.045 115.700 0.172 0.000 2.707 268 S HA 0.403 4.873 4.470 -0.000 0.000 0.276 268 S C 1.026 175.639 174.600 0.021 0.000 1.179 268 S CA 0.273 58.559 58.200 0.143 0.000 0.992 268 S CB 1.153 64.458 63.200 0.175 0.000 1.030 268 S HN 0.919 nan 8.310 nan 0.000 0.554 269 T N 0.995 115.531 114.554 -0.029 0.000 2.684 269 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 269 T C 1.429 175.985 174.700 -0.241 0.000 1.036 269 T CA 1.727 63.716 62.100 -0.186 0.000 1.148 269 T CB -0.683 68.042 68.868 -0.237 0.000 0.863 269 T HN 0.765 nan 8.240 nan 0.000 0.436 270 D N 0.951 121.318 120.400 -0.054 0.000 2.123 270 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 270 D C 1.683 178.055 176.300 0.120 0.000 0.992 270 D CA 1.055 55.128 54.000 0.122 0.000 0.833 270 D CB -0.152 40.841 40.800 0.322 0.000 0.954 270 D HN 0.259 nan 8.370 nan 0.000 0.455 271 D N 0.357 120.787 120.400 0.049 0.000 2.097 271 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 271 D C 2.006 178.289 176.300 -0.028 0.000 0.989 271 D CA 1.381 55.377 54.000 -0.006 0.000 0.827 271 D CB -0.449 40.335 40.800 -0.026 0.000 0.966 271 D HN 0.250 nan 8.370 nan 0.000 0.456 272 A N 0.791 123.576 122.820 -0.059 0.000 1.877 272 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 272 A C 2.193 179.734 177.584 -0.072 0.000 1.186 272 A CA 1.138 53.127 52.037 -0.080 0.000 0.620 272 A CB -0.814 18.104 19.000 -0.137 0.000 0.822 272 A HN 0.227 nan 8.150 nan 0.000 0.443 273 L N 0.057 121.171 121.223 -0.182 0.000 2.046 273 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 273 L C 2.588 179.546 176.870 0.147 0.000 1.077 273 L CA 2.511 57.213 54.840 -0.229 0.000 0.747 273 L CB -0.694 40.945 42.059 -0.700 0.000 0.896 273 L HN 0.318 nan 8.230 nan 0.000 0.432 274 S N -0.219 115.644 115.700 0.272 0.000 2.370 274 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 274 S C 2.089 176.809 174.600 0.199 0.000 1.033 274 S CA 1.169 59.579 58.200 0.350 0.000 1.011 274 S CB -0.652 62.660 63.200 0.187 0.000 0.852 274 S HN 0.657 nan 8.310 nan 0.000 0.457 275 A N 0.955 123.829 122.820 0.090 0.000 1.877 275 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 275 A C 1.918 179.652 177.584 0.250 0.000 1.186 275 A CA 1.398 53.508 52.037 0.122 0.000 0.620 275 A CB -0.956 18.076 19.000 0.054 0.000 0.822 275 A HN 0.513 nan 8.150 nan 0.000 0.443 276 F N 0.493 120.503 119.950 0.101 0.000 2.161 276 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 276 F C 1.890 177.865 175.800 0.293 0.000 1.089 276 F CA 1.824 59.909 58.000 0.142 0.000 1.282 276 F CB -0.091 38.940 39.000 0.052 0.000 1.010 276 F HN 0.181 nan 8.300 nan 0.000 0.485 277 I N -1.491 119.298 120.570 0.365 0.000 2.439 277 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 277 I C 2.013 178.314 176.117 0.306 0.000 1.139 277 I CA 0.537 62.057 61.300 0.368 0.000 1.438 277 I CB -0.551 37.748 38.000 0.499 0.000 1.085 277 I HN 0.342 nan 8.210 nan 0.000 0.427 278 W N 1.960 123.359 121.300 0.165 0.000 2.379 278 W HA -0.160 4.500 4.660 -0.000 0.000 0.307 278 W C 2.422 178.950 176.519 0.015 0.000 1.200 278 W CA 1.184 58.618 57.345 0.148 0.000 1.297 278 W CB -0.613 28.932 29.460 0.141 0.000 1.140 278 W HN 0.138 nan 8.180 nan 0.000 0.507 279 Q N -0.235 119.620 119.800 0.091 0.000 2.439 279 Q HA -0.136 4.204 4.340 -0.000 0.000 0.211 279 Q C 2.184 178.112 176.000 -0.119 0.000 0.978 279 Q CA 1.372 57.121 55.803 -0.091 0.000 0.897 279 Q CB -0.087 28.613 28.738 -0.063 0.000 0.956 279 Q HN 0.143 nan 8.270 nan 0.000 0.483 280 S N -0.810 114.816 115.700 -0.123 0.000 2.315 280 S HA -0.075 4.395 4.470 -0.000 0.000 0.211 280 S C 1.226 175.692 174.600 -0.223 0.000 1.029 280 S CA 1.402 59.469 58.200 -0.223 0.000 0.956 280 S CB 0.101 63.117 63.200 -0.306 0.000 0.918 280 S HN 0.465 nan 8.310 nan 0.000 0.470 281 T N -0.297 114.106 114.554 -0.252 0.000 11.175 281 T HA -0.230 4.119 4.350 -0.000 0.000 0.406 281 T C 0.359 175.000 174.700 -0.098 0.000 1.540 281 T CA 1.592 63.597 62.100 -0.160 0.000 2.506 281 T CB -1.735 67.086 68.868 -0.079 0.000 2.817 281 T HN 0.789 nan 8.240 nan 0.000 0.982 282 S N 1.113 116.749 115.700 -0.108 0.000 2.652 282 S HA 0.688 5.158 4.470 -0.000 0.000 0.252 282 S C 0.081 174.627 174.600 -0.091 0.000 1.219 282 S CA 1.164 59.307 58.200 -0.095 0.000 1.151 282 S CB 1.708 64.849 63.200 -0.098 0.000 1.080 282 S HN 1.412 nan 8.310 nan 0.000 0.481 294 P HA 0.478 nan 4.420 nan 0.000 0.271 294 P C -0.948 176.397 177.300 0.076 0.000 1.220 294 P CA 0.220 63.350 63.100 0.050 0.000 0.768 294 P CB 1.021 32.749 31.700 0.047 0.000 0.848 295 T N 1.772 116.402 114.554 0.127 0.000 2.937 295 T HA 0.270 4.619 4.350 -0.000 0.000 0.297 295 T C -1.199 173.700 174.700 0.333 0.000 0.991 295 T CA -0.666 61.562 62.100 0.214 0.000 0.990 295 T CB 0.489 69.509 68.868 0.253 0.000 0.991 295 T HN 0.333 nan 8.240 nan 0.000 0.440 296 E N 4.442 124.777 120.200 0.225 0.000 2.134 296 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 296 E C -1.166 175.468 176.600 0.057 0.000 0.959 296 E CA -0.731 55.769 56.400 0.167 0.000 0.783 296 E CB 0.676 30.396 29.700 0.033 0.000 1.095 296 E HN 0.571 nan 8.360 nan 0.000 0.399 297 F N 4.883 124.666 119.950 -0.279 0.000 2.424 297 F HA 0.297 4.824 4.527 -0.000 0.000 0.356 297 F C -0.763 174.880 175.800 -0.261 0.000 1.110 297 F CA -0.527 57.076 58.000 -0.661 0.000 1.161 297 F CB 0.529 38.514 39.000 -1.691 0.000 1.115 297 F HN 0.459 nan 8.300 nan 0.000 0.507 298 C N 7.151 126.238 119.300 -0.356 0.000 2.271 298 C HA 0.463 4.923 4.460 -0.000 0.000 0.323 298 C C 0.042 174.857 174.990 -0.292 0.000 1.245 298 C CA -0.961 57.931 59.018 -0.210 0.000 1.548 298 C CB 0.256 27.927 27.740 -0.115 0.000 2.214 298 C HN 0.778 nan 8.230 nan 0.000 0.477 299 R N 2.391 122.841 120.500 -0.084 0.000 2.295 299 R HA 0.592 4.932 4.340 -0.000 0.000 0.324 299 R C 0.136 176.389 176.300 -0.078 0.000 0.968 299 R CA -0.118 55.981 56.100 -0.002 0.000 0.837 299 R CB 0.973 31.413 30.300 0.235 0.000 1.133 299 R HN 0.888 nan 8.270 nan 0.000 0.450 300 A N 3.595 126.376 122.820 -0.065 0.000 2.511 300 A HA 0.311 4.630 4.320 -0.000 0.000 0.242 300 A C -0.473 177.130 177.584 0.032 0.000 1.069 300 A CA -0.044 51.988 52.037 -0.008 0.000 0.763 300 A CB 0.614 19.648 19.000 0.056 0.000 1.001 300 A HN 0.485 nan 8.150 nan 0.000 0.498 301 V N 3.596 123.529 119.914 0.033 0.000 2.623 301 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 301 V C -0.131 176.001 176.094 0.063 0.000 1.054 301 V CA -0.775 61.555 62.300 0.050 0.000 0.882 301 V CB 1.747 33.585 31.823 0.025 0.000 1.002 301 V HN 1.098 nan 8.190 nan 0.000 0.424 305 G N 2.812 111.626 108.800 0.022 0.000 2.480 305 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 305 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 305 G C -1.454 173.454 174.900 0.013 0.000 1.200 305 G CA 0.847 45.960 45.100 0.022 0.000 0.782 305 G HN 0.151 nan 8.290 nan 0.000 0.554 309 V N 0.627 120.507 119.914 -0.056 0.000 2.769 309 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 309 V C 0.917 176.999 176.094 -0.020 0.000 1.058 309 V CA -0.725 61.526 62.300 -0.081 0.000 0.952 309 V CB 1.790 33.497 31.823 -0.193 0.000 1.019 309 V HN 0.340 nan 8.190 nan 0.000 0.445 310 S N 1.856 117.561 115.700 0.008 0.000 2.560 310 S HA 0.016 4.485 4.470 -0.000 0.000 0.284 310 S C 1.588 176.231 174.600 0.073 0.000 1.327 310 S CA 0.185 58.413 58.200 0.046 0.000 1.055 310 S CB 0.814 64.050 63.200 0.061 0.000 0.868 310 S HN 1.157 nan 8.310 nan 0.000 0.506 311 S N 3.241 118.976 115.700 0.058 0.000 2.465 311 S HA -0.094 4.376 4.470 -0.000 0.000 0.241 311 S C 1.365 176.001 174.600 0.060 0.000 1.000 311 S CA 1.468 59.705 58.200 0.061 0.000 0.964 311 S CB -0.671 62.559 63.200 0.050 0.000 0.763 311 S HN 0.762 nan 8.310 nan 0.000 0.512 312 T N 0.590 115.177 114.554 0.055 0.000 3.107 312 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 312 T C 0.112 174.824 174.700 0.020 0.000 1.096 312 T CA -0.338 61.773 62.100 0.018 0.000 1.012 312 T CB -0.468 68.400 68.868 -0.001 0.000 0.977 312 T HN 0.565 nan 8.240 nan 0.000 0.527 313 Y N 4.917 125.190 120.300 -0.044 0.000 2.802 313 Y HA 0.079 4.629 4.550 -0.000 0.000 0.333 313 Y C -1.647 174.219 175.900 -0.057 0.000 1.244 313 Y CA -2.412 55.654 58.100 -0.056 0.000 1.558 313 Y CB 0.933 39.363 38.460 -0.049 0.000 1.233 313 Y HN 0.020 nan 8.280 nan 0.000 0.547 314 P HA 0.143 nan 4.420 nan 0.000 0.255 314 P C 0.561 177.543 177.300 -0.530 0.000 1.248 314 P CA 0.516 63.372 63.100 -0.407 0.000 0.807 314 P CB 0.362 31.970 31.700 -0.154 0.000 1.150 315 G N 0.551 108.726 108.800 -1.041 0.000 2.546 315 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 315 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 315 G C -0.930 173.867 174.900 -0.171 0.000 1.476 315 G CA -0.585 44.144 45.100 -0.619 0.000 1.064 315 G HN 0.234 nan 8.290 nan 0.000 0.561 316 L N 0.416 121.651 121.223 0.021 0.000 2.324 316 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 316 L C -1.396 175.570 176.870 0.160 0.000 1.012 316 L CA -0.766 54.128 54.840 0.089 0.000 0.859 316 L CB 1.101 43.211 42.059 0.085 0.000 1.224 316 L HN 0.280 nan 8.230 nan 0.000 0.429 317 L N 5.218 126.547 121.223 0.175 0.000 2.454 317 L HA 0.538 4.878 4.340 -0.000 0.000 0.258 317 L C -1.046 175.883 176.870 0.097 0.000 1.025 317 L CA 0.216 55.138 54.840 0.137 0.000 0.901 317 L CB 1.225 43.369 42.059 0.142 0.000 1.210 317 L HN 0.712 nan 8.230 nan 0.000 0.457 318 Q N 3.190 123.039 119.800 0.082 0.000 2.386 318 Q HA 0.444 4.783 4.340 -0.000 0.000 0.274 318 Q C -1.782 174.254 176.000 0.059 0.000 1.011 318 Q CA -0.500 55.349 55.803 0.078 0.000 0.867 318 Q CB 2.315 31.118 28.738 0.107 0.000 1.409 318 Q HN 0.762 nan 8.270 nan 0.000 0.395 322 Y N 1.087 121.109 120.300 -0.464 0.000 2.393 322 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 322 Y C 0.477 175.931 175.900 -0.743 0.000 0.988 322 Y CA -0.804 57.004 58.100 -0.487 0.000 1.078 322 Y CB 1.797 40.015 38.460 -0.402 0.000 1.203 322 Y HN 0.711 nan 8.280 nan 0.000 0.453 323 H N 2.623 121.717 119.070 0.041 0.000 3.078 323 H HA 0.289 4.845 4.556 -0.000 0.000 0.319 323 H C -1.464 173.998 175.328 0.223 0.000 0.995 323 H CA -0.778 55.334 56.048 0.106 0.000 1.417 323 H CB 1.547 31.331 29.762 0.037 0.000 1.598 323 H HN 0.699 nan 8.280 nan 0.000 0.515 324 D N 1.354 121.913 120.400 0.266 0.000 2.185 324 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 324 D C 0.164 176.608 176.300 0.240 0.000 1.027 324 D CA -0.145 53.998 54.000 0.238 0.000 0.861 324 D CB 3.033 43.911 40.800 0.130 0.000 1.202 324 D HN 0.459 nan 8.370 nan 0.000 0.453 325 S N -0.253 115.567 115.700 0.201 0.000 2.715 325 S HA 0.456 4.926 4.470 -0.000 0.000 0.284 325 S C -1.638 172.989 174.600 0.045 0.000 1.216 325 S CA -0.569 57.680 58.200 0.081 0.000 0.970 325 S CB 0.876 64.063 63.200 -0.023 0.000 1.273 325 S HN 0.450 nan 8.310 nan 0.000 0.509 326 T N -0.012 114.524 114.554 -0.031 0.000 2.856 326 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 326 T C 1.637 176.283 174.700 -0.089 0.000 1.008 326 T CA -0.147 61.932 62.100 -0.035 0.000 0.997 326 T CB 0.816 69.664 68.868 -0.034 0.000 0.992 326 T HN 1.236 nan 8.240 nan 0.000 0.454 327 V N 1.791 121.670 119.914 -0.058 0.000 2.380 327 V HA -0.061 4.059 4.120 -0.000 0.000 0.251 327 V C 2.818 178.841 176.094 -0.119 0.000 1.063 327 V CA 2.929 65.179 62.300 -0.084 0.000 1.055 327 V CB -1.576 30.222 31.823 -0.041 0.000 0.657 327 V HN 1.146 nan 8.190 nan 0.000 0.455 328 A N -0.077 122.689 122.820 -0.091 0.000 1.877 328 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 328 A C 2.323 179.839 177.584 -0.114 0.000 1.186 328 A CA 2.916 54.901 52.037 -0.087 0.000 0.620 328 A CB -0.932 18.031 19.000 -0.061 0.000 0.822 328 A HN 1.047 nan 8.150 nan 0.000 0.443 329 E N -0.218 119.905 120.200 -0.129 0.000 2.150 329 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 329 E C 1.776 178.253 176.600 -0.206 0.000 0.985 329 E CA 1.318 57.634 56.400 -0.140 0.000 0.814 329 E CB -0.789 28.839 29.700 -0.120 0.000 0.752 329 E HN 0.702 nan 8.360 nan 0.000 0.466 330 I N 0.714 121.092 120.570 -0.320 0.000 2.252 330 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 330 I C 3.048 178.989 176.117 -0.294 0.000 1.102 330 I CA 1.128 62.153 61.300 -0.460 0.000 1.385 330 I CB -0.179 37.278 38.000 -0.904 0.000 1.064 330 I HN 0.336 nan 8.210 nan 0.000 0.414 331 A N 1.246 123.930 122.820 -0.227 0.000 1.917 331 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 331 A C 1.992 179.516 177.584 -0.100 0.000 1.182 331 A CA 2.259 54.210 52.037 -0.143 0.000 0.633 331 A CB -0.660 18.271 19.000 -0.115 0.000 0.819 331 A HN 0.470 nan 8.150 nan 0.000 0.448 332 N N 0.318 118.959 118.700 -0.098 0.000 2.424 332 N HA 0.025 4.765 4.740 -0.000 0.000 0.178 332 N C 0.540 176.014 175.510 -0.060 0.000 1.060 332 N CA 0.751 53.762 53.050 -0.066 0.000 0.901 332 N CB -0.127 38.325 38.487 -0.058 0.000 0.979 332 N HN 0.874 nan 8.380 nan 0.000 0.451 333 E N 1.586 121.737 120.200 -0.081 0.000 2.349 333 E HA 0.332 4.682 4.350 -0.000 0.000 0.262 333 E C -2.534 174.039 176.600 -0.045 0.000 1.088 333 E CA -1.856 54.503 56.400 -0.067 0.000 0.899 333 E CB 0.312 29.959 29.700 -0.089 0.000 1.044 333 E HN -0.067 nan 8.360 nan 0.000 0.420 334 P HA -0.024 nan 4.420 nan 0.000 0.272 334 P C 0.220 177.517 177.300 -0.005 0.000 1.240 334 P CA -0.509 62.585 63.100 -0.010 0.000 0.791 334 P CB 0.499 32.194 31.700 -0.009 0.000 0.978 335 L N 1.788 123.022 121.223 0.019 0.000 2.056 335 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 335 L C 2.302 179.177 176.870 0.008 0.000 1.078 335 L CA 2.354 57.215 54.840 0.036 0.000 0.749 335 L CB -1.671 40.428 42.059 0.067 0.000 0.901 335 L HN 0.560 nan 8.230 nan 0.000 0.433 336 G N -1.268 107.531 108.800 -0.003 0.000 2.485 336 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 336 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 336 G C 1.531 176.418 174.900 -0.022 0.000 1.115 336 G CA 0.880 45.972 45.100 -0.014 0.000 0.751 336 G HN 0.603 nan 8.290 nan 0.000 0.567 337 A N 0.053 122.859 122.820 -0.023 0.000 1.903 337 A HA 0.118 4.437 4.320 -0.000 0.000 0.213 337 A C 2.523 180.087 177.584 -0.034 0.000 1.185 337 A CA 2.104 54.123 52.037 -0.029 0.000 0.628 337 A CB -0.581 18.398 19.000 -0.035 0.000 0.830 337 A HN 0.255 nan 8.150 nan 0.000 0.446 338 T N 0.505 115.036 114.554 -0.038 0.000 2.821 338 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 338 T C 2.183 176.869 174.700 -0.022 0.000 1.046 338 T CA 1.355 63.440 62.100 -0.025 0.000 1.139 338 T CB -0.375 68.477 68.868 -0.027 0.000 0.871 338 T HN 0.535 nan 8.240 nan 0.000 0.454 339 A N 1.341 124.138 122.820 -0.038 0.000 1.933 339 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 339 A C 2.590 180.119 177.584 -0.091 0.000 1.175 339 A CA 1.712 53.706 52.037 -0.072 0.000 0.628 339 A CB -0.759 18.212 19.000 -0.048 0.000 0.814 339 A HN 0.421 nan 8.150 nan 0.000 0.444 340 S N -0.648 115.012 115.700 -0.065 0.000 2.383 340 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 340 S C 2.034 176.608 174.600 -0.043 0.000 1.026 340 S CA 1.050 59.212 58.200 -0.065 0.000 0.981 340 S CB -0.275 62.898 63.200 -0.045 0.000 0.818 340 S HN 0.610 nan 8.310 nan 0.000 0.472 341 R N 0.897 121.386 120.500 -0.018 0.000 2.096 341 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 341 R C 2.194 178.485 176.300 -0.015 0.000 1.139 341 R CA 1.463 57.590 56.100 0.045 0.000 0.952 341 R CB -0.709 29.663 30.300 0.119 0.000 0.854 341 R HN 0.372 nan 8.270 nan 0.000 0.436 342 L N -0.176 120.890 121.223 -0.261 0.000 2.005 342 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 342 L C 2.653 179.474 176.870 -0.081 0.000 1.072 342 L CA 1.265 55.866 54.840 -0.399 0.000 0.744 342 L CB -0.441 41.320 42.059 -0.497 0.000 0.895 342 L HN 0.094 nan 8.230 nan 0.000 0.433 343 R N 0.945 121.381 120.500 -0.107 0.000 2.189 343 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 343 R C 2.305 178.554 176.300 -0.085 0.000 1.092 343 R CA 1.471 57.501 56.100 -0.117 0.000 0.989 343 R CB -0.541 29.629 30.300 -0.217 0.000 0.876 343 R HN 0.451 nan 8.270 nan 0.000 0.457 344 S N -0.764 114.915 115.700 -0.035 0.000 2.555 344 S HA 0.029 4.499 4.470 -0.000 0.000 0.230 344 S C 1.031 175.648 174.600 0.029 0.000 0.978 344 S CA 0.467 58.661 58.200 -0.009 0.000 0.934 344 S CB 0.027 63.234 63.200 0.012 0.000 0.766 344 S HN 0.276 nan 8.310 nan 0.000 0.533 345 E N 0.553 120.794 120.200 0.067 0.000 2.498 345 E HA 0.307 4.657 4.350 -0.000 0.000 0.203 345 E C 0.707 177.328 176.600 0.035 0.000 1.013 345 E CA 0.030 56.467 56.400 0.061 0.000 0.927 345 E CB 0.282 30.037 29.700 0.092 0.000 1.012 345 E HN 0.551 nan 8.360 nan 0.000 0.482 346 L N 1.453 122.690 121.223 0.022 0.000 2.737 346 L HA 0.153 4.493 4.340 -0.000 0.000 0.236 346 L C 0.492 177.371 176.870 0.015 0.000 1.219 346 L CA -0.330 54.522 54.840 0.019 0.000 1.021 346 L CB -0.435 41.633 42.059 0.015 0.000 1.291 346 L HN -0.097 nan 8.230 nan 0.000 0.470 347 N N -0.203 118.504 118.700 0.012 0.000 2.431 347 N HA -0.061 4.679 4.740 -0.000 0.000 0.265 347 N C 1.432 176.955 175.510 0.021 0.000 1.184 347 N CA 0.277 53.336 53.050 0.015 0.000 0.943 347 N CB 0.976 39.470 38.487 0.011 0.000 1.080 347 N HN 0.184 nan 8.380 nan 0.000 0.477 348 S N 2.563 118.278 115.700 0.026 0.000 2.383 348 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 348 S C 1.235 175.846 174.600 0.018 0.000 1.030 348 S CA 1.148 59.363 58.200 0.025 0.000 1.002 348 S CB -0.270 62.947 63.200 0.029 0.000 0.829 348 S HN 0.604 nan 8.310 nan 0.000 0.467 349 D N 1.629 122.040 120.400 0.017 0.000 2.104 349 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 349 D C 2.155 178.463 176.300 0.013 0.000 0.994 349 D CA 1.419 55.427 54.000 0.013 0.000 0.830 349 D CB -0.383 40.424 40.800 0.013 0.000 0.959 349 D HN 0.512 nan 8.370 nan 0.000 0.452 350 R N 0.068 120.577 120.500 0.015 0.000 2.075 350 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 350 R C 2.488 178.799 176.300 0.017 0.000 1.126 350 R CA 0.637 56.746 56.100 0.015 0.000 0.963 350 R CB -0.289 30.021 30.300 0.016 0.000 0.858 350 R HN 0.165 nan 8.270 nan 0.000 0.435 351 L N 0.212 121.446 121.223 0.017 0.000 2.012 351 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 351 L C 2.883 179.763 176.870 0.016 0.000 1.073 351 L CA 1.737 56.587 54.840 0.017 0.000 0.748 351 L CB -0.469 41.601 42.059 0.019 0.000 0.891 351 L HN 0.268 nan 8.230 nan 0.000 0.431 352 R N 0.083 120.591 120.500 0.013 0.000 2.073 352 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 352 R C 2.478 178.783 176.300 0.009 0.000 1.134 352 R CA 1.808 57.912 56.100 0.007 0.000 0.952 352 R CB -0.127 30.175 30.300 0.004 0.000 0.850 352 R HN 0.108 nan 8.270 nan 0.000 0.433 353 R N 0.661 121.168 120.500 0.011 0.000 2.080 353 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 353 R C 2.251 178.561 176.300 0.017 0.000 1.137 353 R CA 1.999 58.106 56.100 0.012 0.000 0.943 353 R CB -0.279 30.027 30.300 0.011 0.000 0.846 353 R HN 0.211 nan 8.270 nan 0.000 0.431 354 R N -0.906 119.607 120.500 0.021 0.000 2.083 354 R HA -0.105 4.234 4.340 -0.000 0.000 0.237 354 R C 2.283 178.605 176.300 0.037 0.000 1.137 354 R CA 2.136 58.255 56.100 0.031 0.000 0.951 354 R CB -0.603 29.723 30.300 0.043 0.000 0.851 354 R HN 0.326 nan 8.270 nan 0.000 0.434 355 T N 0.977 115.550 114.554 0.032 0.000 2.821 355 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 355 T C 1.810 176.527 174.700 0.029 0.000 1.046 355 T CA 1.045 63.164 62.100 0.033 0.000 1.139 355 T CB -0.062 68.819 68.868 0.022 0.000 0.871 355 T HN 0.335 nan 8.240 nan 0.000 0.454 356 Q N 0.585 120.396 119.800 0.020 0.000 2.084 356 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 356 Q C 2.756 178.777 176.000 0.034 0.000 0.978 356 Q CA 1.371 57.183 55.803 0.016 0.000 0.844 356 Q CB -0.302 28.439 28.738 0.006 0.000 0.898 356 Q HN 0.554 nan 8.270 nan 0.000 0.426 357 A N 1.063 123.906 122.820 0.038 0.000 1.877 357 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 357 A C 2.079 179.717 177.584 0.089 0.000 1.186 357 A CA 1.218 53.287 52.037 0.052 0.000 0.620 357 A CB -0.737 18.278 19.000 0.025 0.000 0.822 357 A HN 0.348 nan 8.150 nan 0.000 0.443 358 L N -0.071 121.199 121.223 0.080 0.000 2.013 358 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 358 L C 2.661 179.615 176.870 0.140 0.000 1.073 358 L CA 2.489 57.399 54.840 0.117 0.000 0.753 358 L CB -0.784 41.331 42.059 0.094 0.000 0.890 358 L HN 0.360 nan 8.230 nan 0.000 0.432 359 A N -1.668 121.208 122.820 0.092 0.000 1.877 359 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 359 A C 2.242 179.887 177.584 0.101 0.000 1.186 359 A CA 2.287 54.370 52.037 0.077 0.000 0.620 359 A CB -1.279 17.739 19.000 0.030 0.000 0.822 359 A HN 0.538 nan 8.150 nan 0.000 0.443 360 T N -1.134 113.479 114.554 0.097 0.000 2.635 360 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 360 T C 1.134 175.933 174.700 0.165 0.000 1.040 360 T CA 1.511 63.683 62.100 0.119 0.000 1.156 360 T CB -0.532 68.391 68.868 0.092 0.000 0.863 360 T HN 0.481 nan 8.240 nan 0.000 0.430 364 G N 0.857 109.534 108.800 -0.205 0.000 3.088 364 G HA2 0.211 4.171 3.960 -0.000 0.000 0.217 364 G HA3 0.211 4.171 3.960 -0.000 0.000 0.217 364 G C -0.036 174.706 174.900 -0.263 0.000 1.159 364 G CA -0.158 44.789 45.100 -0.254 0.000 0.760 364 G HN 0.205 nan 8.290 nan 0.000 0.550 365 L N 1.548 122.590 121.223 -0.301 0.000 2.259 365 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 365 L C -1.446 175.316 176.870 -0.180 0.000 1.051 365 L CA -1.592 53.078 54.840 -0.282 0.000 0.824 365 L CB 2.312 44.141 42.059 -0.383 0.000 1.206 365 L HN -0.010 nan 8.230 nan 0.000 0.429 366 P HA -0.034 nan 4.420 nan 0.000 0.220 366 P C 0.266 177.519 177.300 -0.078 0.000 1.152 366 P CA 0.782 63.821 63.100 -0.102 0.000 0.812 366 P CB 0.124 31.773 31.700 -0.085 0.000 0.792 367 D N 0.715 121.069 120.400 -0.077 0.000 2.499 367 D HA 0.170 4.809 4.640 -0.000 0.000 0.225 367 D C 0.301 176.568 176.300 -0.055 0.000 1.124 367 D CA -0.551 53.416 54.000 -0.053 0.000 0.938 367 D CB -0.512 nan 40.800 nan 0.000 1.014 367 D HN 0.081 nan 8.370 nan 0.000 0.517 368 K N 1.455 121.827 120.400 -0.046 0.000 2.706 368 K HA 0.317 4.637 4.320 -0.000 0.000 0.217 368 K C 2.388 178.986 176.600 -0.003 0.000 1.019 368 K CA 0.546 56.814 56.287 -0.032 0.000 1.181 368 K CB -0.404 32.080 32.500 -0.026 0.000 0.940 368 K HN 0.650 nan 8.250 nan 0.000 0.491 369 S N 0.900 116.598 115.700 -0.003 0.000 3.746 369 S HA -0.463 4.007 4.470 -0.000 0.000 0.538 369 S C 1.431 176.041 174.600 0.017 0.000 0.922 369 S CA 3.070 61.276 58.200 0.010 0.000 3.394 369 S CB -0.973 nan 63.200 nan 0.000 2.350 369 S HN 0.426 nan 8.310 nan 0.000 0.497 370 S N -4.105 111.612 115.700 0.027 0.000 1.323 370 S HA 0.099 4.569 4.470 -0.000 0.000 0.253 370 S C 0.472 175.111 174.600 0.065 0.000 0.554 370 S CA 1.159 59.385 58.200 0.044 0.000 0.911 370 S CB -1.722 61.507 63.200 0.048 0.000 0.720 370 S HN 2.354 nan 8.310 nan 0.000 0.488 371 V N 2.351 122.312 119.914 0.078 0.000 2.405 371 V HA 0.866 4.986 4.120 -0.000 0.000 0.264 371 V C 0.227 176.355 176.094 0.056 0.000 1.048 371 V CA 0.928 63.284 62.300 0.094 0.000 0.966 371 V CB 0.113 32.012 31.823 0.127 0.000 1.015 371 V HN 1.319 nan 8.190 nan 0.000 0.477 372 S N 3.221 118.949 115.700 0.046 0.000 2.677 372 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 372 S C 0.356 174.988 174.600 0.053 0.000 1.159 372 S CA -0.176 58.047 58.200 0.038 0.000 1.001 372 S CB 1.619 64.834 63.200 0.026 0.000 1.032 372 S HN 1.124 nan 8.310 nan 0.000 0.487 373 L N 1.928 123.200 121.223 0.081 0.000 2.642 373 L HA 0.236 4.576 4.340 -0.000 0.000 0.236 373 L C 2.365 179.357 176.870 0.204 0.000 1.169 373 L CA 2.076 57.016 54.840 0.168 0.000 0.851 373 L CB -1.688 40.462 42.059 0.152 0.000 0.968 373 L HN 1.082 nan 8.230 nan 0.000 0.453 374 T N -2.988 111.625 114.554 0.098 0.000 3.231 374 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 374 T C 0.929 175.645 174.700 0.026 0.000 1.001 374 T CA 0.561 62.707 62.100 0.076 0.000 0.920 374 T CB 0.037 68.932 68.868 0.045 0.000 1.140 374 T HN 0.395 nan 8.240 nan 0.000 0.525 380 S N 0.198 115.882 115.700 -0.027 0.000 2.383 380 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 380 S C 1.606 176.197 174.600 -0.015 0.000 1.026 380 S CA 2.031 60.216 58.200 -0.026 0.000 0.981 380 S CB -0.215 62.974 63.200 -0.018 0.000 0.818 380 S HN 0.399 nan 8.310 nan 0.000 0.472 381 S N 0.216 115.919 115.700 0.004 0.000 2.524 381 S HA 0.262 4.732 4.470 -0.000 0.000 0.222 381 S C 0.853 175.499 174.600 0.077 0.000 1.040 381 S CA 0.126 58.349 58.200 0.038 0.000 0.915 381 S CB -0.037 63.190 63.200 0.045 0.000 0.831 381 S HN 0.575 nan 8.310 nan 0.000 0.492 382 S N 1.193 116.911 115.700 0.030 0.000 2.645 382 S HA 0.721 5.191 4.470 -0.000 0.000 0.266 382 S C -0.108 174.445 174.600 -0.080 0.000 1.258 382 S CA -0.706 57.495 58.200 0.002 0.000 0.990 382 S CB 0.345 63.519 63.200 -0.044 0.000 0.967 382 S HN 0.362 nan 8.310 nan 0.000 0.556 386 S N 2.532 117.998 115.700 -0.390 0.000 2.659 386 S HA 0.678 5.148 4.470 -0.000 0.000 0.312 386 S C -0.937 173.599 174.600 -0.107 0.000 1.114 386 S CA -0.191 57.929 58.200 -0.132 0.000 1.063 386 S CB 1.269 64.520 63.200 0.085 0.000 0.996 386 S HN 0.886 nan 8.310 nan 0.000 0.478 387 S N 4.765 120.474 115.700 0.015 0.000 2.465 387 S HA 0.384 4.854 4.470 -0.000 0.000 0.279 387 S C -0.127 174.750 174.600 0.461 0.000 1.201 387 S CA -0.483 57.813 58.200 0.161 0.000 1.053 387 S CB -0.038 63.319 63.200 0.261 0.000 0.953 387 S HN 0.837 nan 8.310 nan 0.000 0.488 388 W N 3.763 125.183 121.300 0.200 0.000 3.330 388 W HA 0.378 5.038 4.660 -0.000 0.000 0.348 388 W C 1.751 178.320 176.519 0.082 0.000 1.205 388 W CA -0.788 56.635 57.345 0.129 0.000 1.841 388 W CB -1.507 28.013 29.460 0.101 0.000 1.084 388 W HN 0.888 nan 8.180 nan 0.000 0.665 389 A N 0.851 123.842 122.820 0.284 0.000 1.948 389 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 389 A C 2.002 179.614 177.584 0.047 0.000 1.177 389 A CA 1.644 53.695 52.037 0.024 0.000 0.636 389 A CB -0.311 18.665 19.000 -0.041 0.000 0.815 389 A HN 0.254 nan 8.150 nan 0.000 0.449 390 K N -0.601 119.874 120.400 0.125 0.000 2.432 390 K HA 0.162 4.481 4.320 -0.000 0.000 0.196 390 K C 0.160 176.806 176.600 0.077 0.000 1.038 390 K CA -0.139 56.205 56.287 0.095 0.000 0.986 390 K CB -0.061 32.505 32.500 0.110 0.000 0.782 390 K HN 0.287 nan 8.250 nan 0.000 0.485 391 V N 0.982 120.949 119.914 0.089 0.000 2.788 391 V HA -0.073 4.047 4.120 -0.000 0.000 0.307 391 V C 1.466 177.575 176.094 0.024 0.000 1.069 391 V CA 0.833 63.160 62.300 0.046 0.000 1.173 391 V CB 1.191 33.022 31.823 0.015 0.000 0.925 391 V HN 0.451 nan 8.190 nan 0.000 0.492 392 G N 1.956 110.745 108.800 -0.019 0.000 3.189 392 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.225 392 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.225 392 G C 1.246 175.750 174.900 -0.660 0.000 1.159 392 G CA 0.430 45.440 45.100 -0.149 0.000 0.763 392 G HN 0.796 nan 8.290 nan 0.000 0.549 393 C N -0.508 118.464 119.300 -0.546 0.000 2.419 393 C HA -0.056 4.404 4.460 -0.000 0.000 0.283 393 C C 2.168 176.762 174.990 -0.659 0.000 1.373 393 C CA 0.254 58.819 59.018 -0.756 0.000 1.781 393 C CB -1.123 26.433 27.740 -0.307 0.000 1.886 393 C HN 0.773 nan 8.230 nan 0.000 0.520 394 W N 0.805 121.842 121.300 -0.439 0.000 2.525 394 W HA -0.043 4.617 4.660 -0.000 0.000 0.259 394 W C 2.105 178.446 176.519 -0.297 0.000 1.253 394 W CA 0.484 57.645 57.345 -0.307 0.000 1.262 394 W CB -0.225 29.099 29.460 -0.228 0.000 1.122 394 W HN 0.300 nan 8.180 nan 0.000 0.607 395 E N -1.078 118.963 120.200 -0.265 0.000 2.474 395 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 395 E C -0.660 175.907 176.600 -0.056 0.000 1.039 395 E CA 0.283 56.595 56.400 -0.147 0.000 0.881 395 E CB -0.284 29.356 29.700 -0.101 0.000 0.970 395 E HN 0.159 nan 8.360 nan 0.000 0.486 396 Y N 1.182 121.413 120.300 -0.115 0.000 2.341 396 Y HA 0.191 4.741 4.550 -0.000 0.000 0.340 396 Y C 1.021 176.755 175.900 -0.277 0.000 0.997 396 Y CA -1.742 56.134 58.100 -0.372 0.000 1.149 396 Y CB 0.704 38.771 38.460 -0.656 0.000 1.171 396 Y HN -0.056 nan 8.280 nan 0.000 0.494 397 D N -0.325 119.964 120.400 -0.185 0.000 2.423 397 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 397 D C 0.094 176.194 176.300 -0.334 0.000 1.068 397 D CA -0.060 53.908 54.000 -0.053 0.000 0.860 397 D CB -0.130 40.680 40.800 0.017 0.000 0.992 397 D HN 0.316 nan 8.370 nan 0.000 0.504 398 F N 0.249 119.948 119.950 -0.419 0.000 3.006 398 F HA -0.165 4.362 4.527 -0.000 0.000 0.289 398 F C 1.616 177.068 175.800 -0.580 0.000 0.772 398 F CA 0.648 58.213 58.000 -0.725 0.000 1.162 398 F CB -1.933 36.164 39.000 -1.505 0.000 1.382 398 F HN 0.296 nan 8.300 nan 0.000 0.406 399 G N -0.983 107.694 108.800 -0.203 0.000 2.258 399 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.274 399 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.274 399 G C 0.632 175.593 174.900 0.102 0.000 1.021 399 G CA 0.409 45.482 45.100 -0.044 0.000 0.798 399 G HN 0.421 nan 8.290 nan 0.000 0.507 400 F N 0.041 120.008 119.950 0.027 0.000 2.456 400 F HA 0.290 4.816 4.527 -0.000 0.000 0.298 400 F C 2.365 178.151 175.800 -0.023 0.000 1.104 400 F CA 0.824 58.810 58.000 -0.023 0.000 1.435 400 F CB -0.478 38.450 39.000 -0.121 0.000 1.078 400 F HN 0.923 nan 8.300 nan 0.000 0.546 401 G N 0.276 109.182 108.800 0.177 0.000 2.132 401 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 401 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 401 G C 0.784 175.751 174.900 0.112 0.000 0.989 401 G CA 0.396 45.561 45.100 0.108 0.000 0.676 401 G HN 0.410 nan 8.290 nan 0.000 0.522 402 L N 0.046 121.364 121.223 0.158 0.000 2.728 402 L HA 0.509 4.849 4.340 -0.000 0.000 0.238 402 L C 1.676 178.699 176.870 0.255 0.000 1.143 402 L CA 0.182 55.135 54.840 0.188 0.000 0.937 402 L CB -0.155 42.026 42.059 0.203 0.000 1.225 402 L HN 1.049 nan 8.230 nan 0.000 0.507 403 G N 1.257 110.186 108.800 0.214 0.000 2.693 403 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 403 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 403 G C -0.377 174.717 174.900 0.325 0.000 1.354 403 G CA -0.546 44.684 45.100 0.215 0.000 0.873 403 G HN 0.192 nan 8.290 nan 0.000 0.562 404 K N 1.041 121.585 120.400 0.240 0.000 2.090 404 K HA 0.486 4.806 4.320 -0.000 0.000 0.250 404 K C -2.243 174.417 176.600 0.099 0.000 1.004 404 K CA -1.320 55.096 56.287 0.215 0.000 0.919 404 K CB 0.540 33.119 32.500 0.130 0.000 1.045 404 K HN 0.282 nan 8.250 nan 0.000 0.471 405 P HA -0.059 nan 4.420 nan 0.000 0.264 405 P C -0.191 176.965 177.300 -0.240 0.000 1.183 405 P CA 0.455 63.183 63.100 -0.620 0.000 0.763 405 P CB 0.536 31.818 31.700 -0.697 0.000 0.807 406 E N 0.657 120.711 120.200 -0.243 0.000 2.216 406 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 406 E C 0.282 176.703 176.600 -0.298 0.000 0.988 406 E CA 0.634 56.985 56.400 -0.082 0.000 0.834 406 E CB 0.297 30.023 29.700 0.044 0.000 0.772 406 E HN 0.348 nan 8.360 nan 0.000 0.479 407 S N -0.771 114.529 115.700 -0.667 0.000 2.541 407 S HA 0.447 4.916 4.470 -0.000 0.000 0.271 407 S C -1.556 172.441 174.600 -1.004 0.000 1.133 407 S CA -0.843 56.808 58.200 -0.915 0.000 0.876 407 S CB 1.922 64.255 63.200 -1.445 0.000 1.105 407 S HN -0.112 nan 8.310 nan 0.000 0.470 408 V N 5.315 124.512 119.914 -1.196 0.000 2.409 408 V HA 0.699 4.819 4.120 -0.000 0.000 0.290 408 V C -0.709 175.041 176.094 -0.575 0.000 1.017 408 V CA -0.711 61.032 62.300 -0.928 0.000 0.841 408 V CB 1.493 32.508 31.823 -1.346 0.000 1.003 408 V HN 0.789 nan 8.190 nan 0.000 0.426 409 R N 2.892 123.093 120.500 -0.500 0.000 2.795 409 R HA 0.571 4.911 4.340 -0.000 0.000 0.275 409 R C -0.617 175.512 176.300 -0.285 0.000 0.981 409 R CA -0.945 54.849 56.100 -0.511 0.000 0.917 409 R CB 2.298 31.989 30.300 -1.016 0.000 1.202 409 R HN 0.572 nan 8.270 nan 0.000 0.469 410 R N 2.460 122.880 120.500 -0.133 0.000 2.229 410 R HA 0.367 4.707 4.340 -0.000 0.000 0.328 410 R C -2.231 174.043 176.300 -0.043 0.000 1.009 410 R CA -1.672 54.394 56.100 -0.058 0.000 0.864 410 R CB 0.976 31.130 30.300 -0.244 0.000 1.085 410 R HN 0.268 nan 8.270 nan 0.000 0.453 411 P HA -0.002 nan 4.420 nan 0.000 0.269 411 P C -0.869 176.427 177.300 -0.007 0.000 1.217 411 P CA -0.041 63.103 63.100 0.074 0.000 0.783 411 P CB 0.496 32.263 31.700 0.112 0.000 0.898 412 R N 2.425 122.904 120.500 -0.034 0.000 2.340 412 R HA 0.425 4.765 4.340 -0.000 0.000 0.300 412 R C -0.227 176.051 176.300 -0.037 0.000 1.069 412 R CA -0.166 55.808 56.100 -0.209 0.000 0.984 412 R CB -0.130 30.075 30.300 -0.158 0.000 1.003 412 R HN 0.477 nan 8.270 nan 0.000 0.459 413 F N 0.243 120.006 119.950 -0.312 0.000 2.746 413 F HA 0.556 5.083 4.527 -0.000 0.000 0.378 413 F C -0.378 175.500 175.800 0.131 0.000 1.165 413 F CA -1.589 56.374 58.000 -0.062 0.000 1.089 413 F CB 0.259 39.250 39.000 -0.016 0.000 1.439 413 F HN 0.313 nan 8.300 nan 0.000 0.516 414 E N 1.688 122.083 120.200 0.324 0.000 2.481 414 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 414 E C -2.445 174.327 176.600 0.288 0.000 0.992 414 E CA -0.877 55.679 56.400 0.260 0.000 0.938 414 E CB -0.380 29.479 29.700 0.264 0.000 0.933 414 E HN 0.276 nan 8.360 nan 0.000 0.453 415 P HA 0.040 nan 4.420 nan 0.000 0.269 415 P C -0.986 176.276 177.300 -0.064 0.000 1.209 415 P CA 0.323 63.398 63.100 -0.042 0.000 0.776 415 P CB 0.309 31.957 31.700 -0.086 0.000 0.876 416 F N 0.833 120.614 119.950 -0.281 0.000 3.228 416 F HA 0.146 4.673 4.527 -0.000 0.000 0.390 416 F C 0.309 175.951 175.800 -0.265 0.000 1.235 416 F CA -0.748 57.188 58.000 -0.107 0.000 1.236 416 F CB 0.743 39.837 39.000 0.157 0.000 1.855 416 F HN 0.212 nan 8.300 nan 0.000 0.647 417 E N 2.619 122.692 120.200 -0.212 0.000 2.708 417 E HA -0.001 4.349 4.350 -0.000 0.000 0.260 417 E C 0.763 177.245 176.600 -0.197 0.000 0.937 417 E CA 1.547 57.817 56.400 -0.217 0.000 0.953 417 E CB 0.543 30.162 29.700 -0.134 0.000 0.915 417 E HN 0.884 nan 8.360 nan 0.000 0.487 418 S N 0.418 115.981 115.700 -0.228 0.000 2.691 418 S HA -0.242 4.228 4.470 -0.000 0.000 0.262 418 S C 0.210 174.676 174.600 -0.223 0.000 1.284 418 S CA 0.932 59.014 58.200 -0.197 0.000 1.372 418 S CB -1.161 61.951 63.200 -0.145 0.000 1.693 418 S HN 0.595 nan 8.310 nan 0.000 0.647 425 K N 2.409 122.710 120.400 -0.166 0.000 2.484 425 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 425 K C 0.066 176.385 176.600 -0.468 0.000 1.013 425 K CA -0.003 56.040 56.287 -0.407 0.000 1.029 425 K CB 0.684 32.947 32.500 -0.395 0.000 0.902 425 K HN 0.433 nan 8.250 nan 0.000 0.481 426 K N 5.058 125.071 120.400 -0.645 0.000 2.295 426 K HA 0.085 4.405 4.320 -0.000 0.000 0.270 426 K C -1.911 174.211 176.600 -0.796 0.000 1.011 426 K CA -1.578 53.952 56.287 -1.261 0.000 0.953 426 K CB 0.901 32.820 32.500 -0.970 0.000 0.956 426 K HN 0.336 nan 8.250 nan 0.000 0.477 427 P HA -0.192 nan 4.420 nan 0.000 0.220 427 P C 0.043 177.182 177.300 -0.269 0.000 1.144 427 P CA 1.246 64.109 63.100 -0.394 0.000 0.800 427 P CB 0.086 31.607 31.700 -0.297 0.000 0.772 428 D N -2.281 117.945 120.400 -0.290 0.000 2.349 428 D HA 0.062 4.701 4.640 -0.000 0.000 0.215 428 D C 1.482 177.706 176.300 -0.126 0.000 1.016 428 D CA 0.876 54.772 54.000 -0.173 0.000 0.870 428 D CB -0.639 40.071 40.800 -0.150 0.000 0.917 428 D HN 0.246 nan 8.370 nan 0.000 0.524 429 G N 0.215 108.930 108.800 -0.142 0.000 2.231 429 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 429 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 429 G C -0.001 174.922 174.900 0.039 0.000 0.996 429 G CA 0.006 45.081 45.100 -0.041 0.000 0.645 429 G HN 0.507 nan 8.290 nan 0.000 0.498 430 E N 0.287 120.467 120.200 -0.033 0.000 2.414 430 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 430 E C -0.686 175.983 176.600 0.116 0.000 1.000 430 E CA -0.369 56.059 56.400 0.046 0.000 0.914 430 E CB 0.132 29.813 29.700 -0.031 0.000 0.948 430 E HN 0.093 nan 8.360 nan 0.000 0.444 431 F N 1.828 121.764 119.950 -0.024 0.000 2.425 431 F HA 0.300 4.827 4.527 -0.000 0.000 0.331 431 F C 0.343 176.201 175.800 0.098 0.000 1.085 431 F CA -0.343 57.643 58.000 -0.023 0.000 1.028 431 F CB 2.211 41.098 39.000 -0.187 0.000 1.177 431 F HN 0.213 nan 8.300 nan 0.000 0.487 432 T N 2.571 117.239 114.554 0.190 0.000 2.840 432 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 432 T C -0.714 174.165 174.700 0.299 0.000 0.991 432 T CA -0.624 61.590 62.100 0.190 0.000 0.964 432 T CB 1.238 70.054 68.868 -0.088 0.000 0.954 432 T HN 0.679 nan 8.240 nan 0.000 0.438 433 A N 2.516 125.660 122.820 0.540 0.000 2.290 433 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 433 A C 0.332 178.347 177.584 0.718 0.000 1.202 433 A CA -0.604 51.864 52.037 0.718 0.000 0.837 433 A CB 0.794 20.331 19.000 0.894 0.000 1.139 433 A HN 0.646 nan 8.150 nan 0.000 0.509 434 S N 2.426 118.531 115.700 0.675 0.000 2.422 434 S HA 0.635 5.105 4.470 -0.000 0.000 0.308 434 S C -0.577 174.505 174.600 0.804 0.000 1.097 434 S CA -0.383 58.308 58.200 0.819 0.000 1.099 434 S CB -0.360 63.271 63.200 0.719 0.000 0.976 434 S HN 0.493 nan 8.310 nan 0.000 0.471 435 I N 3.661 124.676 120.570 0.742 0.000 2.466 435 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 435 I C -0.112 176.016 176.117 0.019 0.000 1.026 435 I CA -0.501 61.043 61.300 0.407 0.000 1.078 435 I CB 2.158 40.419 38.000 0.435 0.000 1.249 435 I HN 0.487 nan 8.210 nan 0.000 0.429 436 S N 7.433 122.772 115.700 -0.603 0.000 2.420 436 S HA 0.702 5.172 4.470 -0.000 0.000 0.313 436 S C -0.689 173.633 174.600 -0.462 0.000 1.079 436 S CA -0.396 57.231 58.200 -0.956 0.000 1.104 436 S CB 0.140 62.227 63.200 -1.856 0.000 0.969 436 S HN 0.425 nan 8.310 nan 0.000 0.471 437 L N 3.593 124.641 121.223 -0.291 0.000 2.333 437 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 437 L C 0.465 177.238 176.870 -0.162 0.000 1.014 437 L CA -1.154 53.570 54.840 -0.194 0.000 0.820 437 L CB 1.582 43.560 42.059 -0.135 0.000 1.352 437 L HN 0.519 nan 8.230 nan 0.000 0.421 438 R N 0.513 120.936 120.500 -0.128 0.000 2.570 438 R HA 0.043 4.383 4.340 -0.000 0.000 0.277 438 R C 1.055 177.310 176.300 -0.075 0.000 1.039 438 R CA 1.077 57.120 56.100 -0.095 0.000 1.065 438 R CB 0.832 31.085 30.300 -0.077 0.000 0.964 438 R HN 0.890 nan 8.270 nan 0.000 0.428 439 D N 3.610 123.975 120.400 -0.059 0.000 2.191 439 D HA -0.280 4.360 4.640 -0.000 0.000 0.190 439 D C 1.317 177.591 176.300 -0.044 0.000 1.007 439 D CA 2.337 56.312 54.000 -0.042 0.000 0.865 439 D CB -0.443 40.339 40.800 -0.031 0.000 0.929 439 D HN 0.862 nan 8.370 nan 0.000 0.447 440 E N 0.569 120.742 120.200 -0.046 0.000 2.021 440 E HA -0.081 4.269 4.350 -0.000 0.000 0.200 440 E C 0.925 177.489 176.600 -0.061 0.000 1.015 440 E CA 0.894 57.266 56.400 -0.048 0.000 0.824 440 E CB -0.342 29.331 29.700 -0.045 0.000 0.762 440 E HN 0.550 nan 8.360 nan 0.000 0.454 444 R N 1.121 121.581 120.500 -0.067 0.000 2.083 444 R HA 0.230 4.570 4.340 -0.000 0.000 0.237 444 R C 2.504 178.743 176.300 -0.102 0.000 1.137 444 R CA 1.729 57.785 56.100 -0.074 0.000 0.951 444 R CB -1.510 nan 30.300 nan 0.000 0.851 444 R HN 0.598 nan 8.270 nan 0.000 0.434 445 L N 0.237 121.352 121.223 -0.180 0.000 1.994 445 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 445 L C 2.583 179.334 176.870 -0.198 0.000 1.071 445 L CA 2.164 56.790 54.840 -0.357 0.000 0.745 445 L CB -0.497 41.212 42.059 -0.583 0.000 0.892 445 L HN 0.446 nan 8.230 nan 0.000 0.431 446 K N -0.351 120.037 120.400 -0.020 0.000 2.089 446 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 446 K C 1.850 178.528 176.600 0.131 0.000 1.048 446 K CA 1.737 58.113 56.287 0.148 0.000 0.926 446 K CB -0.170 32.327 32.500 -0.006 0.000 0.714 446 K HN 0.419 nan 8.250 nan 0.000 0.448 447 A N 1.184 124.033 122.820 0.048 0.000 2.119 447 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 447 A C 0.639 178.269 177.584 0.077 0.000 1.152 447 A CA 0.411 52.477 52.037 0.049 0.000 0.708 447 A CB -0.229 18.778 19.000 0.012 0.000 0.805 447 A HN 0.284 nan 8.150 nan 0.000 0.460 448 D N -0.554 119.899 120.400 0.089 0.000 2.450 448 D HA 0.171 4.811 4.640 -0.000 0.000 0.247 448 D C 1.032 177.435 176.300 0.172 0.000 1.162 448 D CA 0.427 54.491 54.000 0.105 0.000 0.879 448 D CB 0.647 41.489 40.800 0.070 0.000 1.163 448 D HN 0.525 nan 8.370 nan 0.000 0.472 449 E N 1.521 121.796 120.200 0.124 0.000 2.031 449 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 449 E C 2.148 178.844 176.600 0.159 0.000 0.994 449 E CA 1.562 58.035 56.400 0.121 0.000 0.800 449 E CB -0.231 29.518 29.700 0.082 0.000 0.752 449 E HN 0.769 nan 8.360 nan 0.000 0.447 450 E N 0.549 120.854 120.200 0.175 0.000 2.058 450 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 450 E C 1.911 178.733 176.600 0.371 0.000 0.997 450 E CA 1.219 57.757 56.400 0.229 0.000 0.801 450 E CB -0.384 29.429 29.700 0.189 0.000 0.746 450 E HN 0.530 nan 8.360 nan 0.000 0.450 451 W N 2.270 123.662 121.300 0.153 0.000 2.354 451 W HA -0.191 4.469 4.660 -0.000 0.000 0.315 451 W C 2.112 178.774 176.519 0.239 0.000 1.206 451 W CA 2.658 60.125 57.345 0.203 0.000 1.290 451 W CB -0.531 28.936 29.460 0.011 0.000 1.152 451 W HN 0.224 nan 8.180 nan 0.000 0.489 452 T N -0.421 114.282 114.554 0.247 0.000 3.051 452 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 452 T C 1.949 176.665 174.700 0.028 0.000 1.127 452 T CA 1.977 64.143 62.100 0.109 0.000 1.107 452 T CB -0.665 68.314 68.868 0.186 0.000 0.898 452 T HN 0.205 nan 8.240 nan 0.000 0.517 453 K N -0.019 120.417 120.400 0.059 0.000 2.283 453 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 453 K C 2.086 178.654 176.600 -0.053 0.000 1.048 453 K CA 1.530 57.829 56.287 0.021 0.000 0.948 453 K CB -1.567 30.966 32.500 0.055 0.000 0.742 453 K HN 0.942 nan 8.250 nan 0.000 0.458 454 Y N -2.129 118.102 120.300 -0.115 0.000 2.572 454 Y HA 0.699 5.249 4.550 -0.000 0.000 0.274 454 Y C 1.517 177.173 175.900 -0.407 0.000 1.135 454 Y CA -0.023 57.962 58.100 -0.191 0.000 1.230 454 Y CB -0.072 nan 38.460 nan 0.000 1.293 454 Y HN 0.499 nan 8.280 nan 0.000 0.501 455 A N 1.650 124.056 122.820 -0.690 0.000 2.274 455 A HA 0.554 4.874 4.320 -0.000 0.000 0.309 455 A C -0.099 177.252 177.584 -0.388 0.000 1.226 455 A CA -0.581 50.797 52.037 -1.100 0.000 0.853 455 A CB 0.469 18.471 19.000 -1.665 0.000 1.146 455 A HN 0.469 nan 8.150 nan 0.000 0.518 456 K N 2.957 123.205 120.400 -0.254 0.000 2.240 456 K HA 0.266 4.586 4.320 -0.000 0.000 0.271 456 K C -1.293 175.393 176.600 0.144 0.000 1.018 456 K CA -0.466 55.823 56.287 0.002 0.000 0.874 456 K CB 0.578 33.059 32.500 -0.032 0.000 1.098 456 K HN 0.705 nan 8.250 nan 0.000 0.458 457 Y N 6.483 126.856 120.300 0.120 0.000 2.496 457 Y HA -0.004 4.546 4.550 -0.000 0.000 0.334 457 Y C 0.545 176.404 175.900 -0.069 0.000 1.080 457 Y CA 0.093 58.162 58.100 -0.053 0.000 1.355 457 Y CB 0.458 38.934 38.460 0.026 0.000 1.193 457 Y HN 0.592 nan 8.280 nan 0.000 0.523 458 I N 4.139 124.291 120.570 -0.697 0.000 2.899 458 I HA 0.324 4.494 4.170 -0.000 0.000 0.257 458 I C 1.271 176.971 176.117 -0.695 0.000 1.115 458 I CA 1.423 62.465 61.300 -0.430 0.000 1.451 458 I CB -0.917 37.049 38.000 -0.057 0.000 1.251 458 I HN 0.855 nan 8.210 nan 0.000 0.456 459 G N 0.000 108.209 108.800 -0.986 0.000 5.446 459 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 459 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 459 G CA 0.000 44.673 45.100 -0.711 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925