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 2w5v_1_B DATA FIRST_RESID 30 DATA SEQUENCE QLKTPKNVIL LISDGAGLSQ ISSTFYFKSG TPNYTQFKNI GLIKTSSSRE DATA SEQUENCE DVTDXASGAT AFSCGIKTYN AAIGVADDST AVKSIVEIAA LNNIKTGVVA DATA SEQUENCE TSSITDATPA SFYAHALNRG LEEEIAMDMT ESDLDFFAGG GLNYFTKRKD DATA SEQUENCE KKDVLAILKG NQFTINTTAL TDFSSIASNR KMGFLLADEA MPTMEKGRGN DATA SEQUENCE FLSAATDLAI QFLSKDNSAF FIMSEGSQID WGGHANNASY LISEINDFDD DATA SEQUENCE AIGTALAFAK KDGNTLVIVT SDHETGGFTL AAKKNKREDG SEYSDYTEIG DATA SEQUENCE PTFSTGGHSA TLIPVFAYGP GSEEFIGIYE NNEIFHKILK VTKWNQ 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 30 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 30 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 31 L N 2.254 123.452 121.223 -0.042 0.000 2.421 31 L HA 0.516 4.850 4.340 -0.010 0.000 0.263 31 L C 0.622 177.465 176.870 -0.046 0.000 1.122 31 L CA -0.833 53.981 54.840 -0.043 0.000 0.804 31 L CB 0.736 42.767 42.059 -0.046 0.000 1.150 31 L HN 0.412 nan 8.230 nan 0.000 0.457 32 K N 0.412 120.783 120.400 -0.048 0.000 2.276 32 K HA 0.219 4.532 4.320 -0.010 0.000 0.259 32 K C -0.447 176.118 176.600 -0.058 0.000 1.001 32 K CA -0.212 56.044 56.287 -0.052 0.000 0.927 32 K CB 0.448 32.913 32.500 -0.058 0.000 0.969 32 K HN 0.495 nan 8.250 nan 0.000 0.490 33 T N 4.010 118.529 114.554 -0.059 0.000 2.756 33 T HA 0.263 4.607 4.350 -0.010 0.000 0.290 33 T C -2.393 172.262 174.700 -0.075 0.000 0.985 33 T CA -1.626 60.430 62.100 -0.074 0.000 0.955 33 T CB 1.194 70.024 68.868 -0.064 0.000 0.930 33 T HN 0.357 nan 8.240 nan 0.000 0.451 34 P HA 0.266 nan 4.420 nan 0.000 0.275 34 P C 0.600 177.854 177.300 -0.076 0.000 1.227 34 P CA -0.549 62.498 63.100 -0.088 0.000 0.781 34 P CB 1.279 32.922 31.700 -0.096 0.000 0.906 35 K N 2.505 122.876 120.400 -0.048 0.000 2.098 35 K HA 0.024 4.337 4.320 -0.010 0.000 0.203 35 K C 0.271 176.866 176.600 -0.009 0.000 1.051 35 K CA 0.771 57.059 56.287 0.001 0.000 0.957 35 K CB 0.173 32.669 32.500 -0.007 0.000 0.738 35 K HN 0.419 nan 8.250 nan 0.000 0.447 36 N N 0.315 118.923 118.700 -0.153 0.000 2.362 36 N HA 0.280 5.014 4.740 -0.010 0.000 0.299 36 N C -1.441 173.961 175.510 -0.180 0.000 1.170 36 N CA -0.549 52.278 53.050 -0.370 0.000 0.825 36 N CB 2.417 40.307 38.487 -0.995 0.000 1.299 36 N HN -0.181 nan 8.380 nan 0.000 0.502 37 V N 1.604 121.469 119.914 -0.082 0.000 2.686 37 V HA 0.503 4.616 4.120 -0.010 0.000 0.306 37 V C -0.377 175.700 176.094 -0.028 0.000 1.065 37 V CA -0.656 61.667 62.300 0.037 0.000 0.894 37 V CB 1.907 33.881 31.823 0.251 0.000 1.004 37 V HN 0.514 nan 8.190 nan 0.000 0.424 38 I N 5.464 126.012 120.570 -0.037 0.000 2.389 38 I HA 0.447 4.610 4.170 -0.010 0.000 0.288 38 I C -0.984 175.049 176.117 -0.140 0.000 0.999 38 I CA -0.665 60.574 61.300 -0.102 0.000 1.129 38 I CB 1.838 39.843 38.000 0.008 0.000 1.288 38 I HN 0.399 nan 8.210 nan 0.000 0.444 39 L N 8.536 129.612 121.223 -0.245 0.000 2.294 39 L HA 0.559 4.893 4.340 -0.010 0.000 0.283 39 L C -1.136 175.673 176.870 -0.102 0.000 1.015 39 L CA -0.127 54.632 54.840 -0.136 0.000 0.831 39 L CB 0.867 42.897 42.059 -0.049 0.000 1.217 39 L HN 0.439 nan 8.230 nan 0.000 0.420 40 L N 6.514 127.725 121.223 -0.020 0.000 2.296 40 L HA 0.552 4.885 4.340 -0.010 0.000 0.286 40 L C -0.533 176.496 176.870 0.264 0.000 1.023 40 L CA -0.416 54.482 54.840 0.096 0.000 0.812 40 L CB 1.553 43.605 42.059 -0.011 0.000 1.223 40 L HN 0.528 nan 8.230 nan 0.000 0.421 41 I N 2.466 123.199 120.570 0.270 0.000 2.389 41 I HA 0.223 4.387 4.170 -0.010 0.000 0.288 41 I C -0.081 175.956 176.117 -0.133 0.000 0.999 41 I CA -0.349 61.032 61.300 0.135 0.000 1.129 41 I CB 2.040 40.138 38.000 0.163 0.000 1.288 41 I HN 0.588 nan 8.210 nan 0.000 0.444 42 S N 3.609 118.999 115.700 -0.516 0.000 2.404 42 S HA 0.243 4.707 4.470 -0.010 0.000 0.309 42 S C -0.333 173.992 174.600 -0.458 0.000 1.076 42 S CA -0.876 56.753 58.200 -0.953 0.000 1.095 42 S CB 0.871 63.304 63.200 -1.277 0.000 0.972 42 S HN 0.516 nan 8.310 nan 0.000 0.484 43 D N 2.811 122.991 120.400 -0.367 0.000 2.401 43 D HA 0.308 4.942 4.640 -0.010 0.000 0.254 43 D C 1.385 177.451 176.300 -0.390 0.000 1.192 43 D CA 1.601 55.413 54.000 -0.315 0.000 0.885 43 D CB 0.504 41.191 40.800 -0.189 0.000 1.147 43 D HN 1.029 nan 8.370 nan 0.000 0.478 44 G N 2.844 111.291 108.800 -0.588 0.000 2.159 44 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.256 44 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.256 44 G C 0.334 175.064 174.900 -0.284 0.000 0.977 44 G CA 0.245 45.051 45.100 -0.490 0.000 0.652 44 G HN 0.837 nan 8.290 nan 0.000 0.531 45 A N 0.615 123.271 122.820 -0.273 0.000 2.391 45 A HA 0.767 5.080 4.320 -0.010 0.000 0.316 45 A C 1.075 178.607 177.584 -0.085 0.000 1.381 45 A CA 0.876 52.809 52.037 -0.174 0.000 0.998 45 A CB 0.281 19.166 19.000 -0.191 0.000 1.147 45 A HN 1.584 nan 8.150 nan 0.000 0.545 46 G N 0.406 109.185 108.800 -0.035 0.000 2.563 46 G HA2 0.385 4.339 3.960 -0.010 0.000 0.283 46 G HA3 0.385 4.339 3.960 -0.010 0.000 0.283 46 G C 0.811 175.727 174.900 0.027 0.000 1.309 46 G CA -0.316 44.789 45.100 0.009 0.000 1.022 46 G HN 0.805 nan 8.290 nan 0.000 0.501 47 L N -0.117 121.123 121.223 0.029 0.000 2.131 47 L HA -0.023 4.311 4.340 -0.010 0.000 0.210 47 L C 2.791 179.694 176.870 0.056 0.000 1.092 47 L CA 2.125 56.981 54.840 0.028 0.000 0.759 47 L CB -0.596 41.466 42.059 0.005 0.000 0.903 47 L HN 0.418 nan 8.230 nan 0.000 0.435 48 S N -0.762 114.993 115.700 0.092 0.000 2.368 48 S HA -0.212 4.252 4.470 -0.010 0.000 0.225 48 S C 1.831 176.636 174.600 0.341 0.000 1.030 48 S CA 1.350 59.652 58.200 0.170 0.000 0.999 48 S CB -0.169 63.118 63.200 0.145 0.000 0.844 48 S HN 0.519 nan 8.310 nan 0.000 0.459 49 Q N 1.023 120.969 119.800 0.243 0.000 2.050 49 Q HA 0.048 4.382 4.340 -0.010 0.000 0.202 49 Q C 2.074 178.113 176.000 0.065 0.000 0.980 49 Q CA 1.257 57.072 55.803 0.020 0.000 0.840 49 Q CB -0.435 28.208 28.738 -0.157 0.000 0.898 49 Q HN 0.514 nan 8.270 nan 0.000 0.424 50 I N -0.092 120.498 120.570 0.034 0.000 2.208 50 I HA -0.323 3.841 4.170 -0.010 0.000 0.245 50 I C 1.999 178.184 176.117 0.113 0.000 1.097 50 I CA 1.134 62.396 61.300 -0.063 0.000 1.363 50 I CB -0.279 37.562 38.000 -0.264 0.000 1.051 50 I HN 0.104 nan 8.210 nan 0.000 0.413 51 S N 0.469 116.276 115.700 0.177 0.000 2.419 51 S HA -0.186 4.278 4.470 -0.010 0.000 0.235 51 S C 2.160 177.078 174.600 0.531 0.000 1.019 51 S CA 1.562 59.941 58.200 0.298 0.000 0.982 51 S CB -0.409 62.901 63.200 0.183 0.000 0.789 51 S HN 0.665 nan 8.310 nan 0.000 0.490 52 S N 1.984 117.978 115.700 0.489 0.000 2.419 52 S HA -0.168 4.296 4.470 -0.010 0.000 0.235 52 S C 1.993 176.924 174.600 0.551 0.000 1.019 52 S CA 1.603 60.175 58.200 0.620 0.000 0.982 52 S CB -1.273 62.251 63.200 0.540 0.000 0.789 52 S HN 0.717 nan 8.310 nan 0.000 0.490 53 T N -1.673 113.112 114.554 0.385 0.000 3.007 53 T HA 0.055 4.399 4.350 -0.010 0.000 0.270 53 T C 1.143 175.872 174.700 0.047 0.000 1.107 53 T CA 0.596 62.821 62.100 0.208 0.000 1.118 53 T CB -0.807 68.145 68.868 0.140 0.000 0.889 53 T HN 0.395 nan 8.240 nan 0.000 0.506 54 F N -0.197 119.796 119.950 0.073 0.000 2.780 54 F HA 0.346 4.867 4.527 -0.010 0.000 0.299 54 F C 1.248 176.779 175.800 -0.448 0.000 1.146 54 F CA -0.234 57.658 58.000 -0.180 0.000 1.428 54 F CB -0.081 38.759 39.000 -0.267 0.000 1.115 54 F HN 0.197 nan 8.300 nan 0.000 0.583 55 Y N -3.872 116.476 120.300 0.082 0.000 2.494 55 Y HA 0.228 4.771 4.550 -0.012 0.000 0.271 55 Y C 0.920 176.543 175.900 -0.461 0.000 1.113 55 Y CA -0.170 57.787 58.100 -0.238 0.000 1.240 55 Y CB 0.052 38.266 38.460 -0.410 0.000 1.268 55 Y HN -0.145 nan 8.280 nan 0.000 0.510 56 F N 0.371 120.455 119.950 0.222 0.000 2.735 56 F HA 0.332 4.853 4.527 -0.010 0.000 0.308 56 F C 0.333 176.188 175.800 0.090 0.000 1.112 56 F CA -0.324 57.767 58.000 0.152 0.000 1.235 56 F CB 0.631 39.732 39.000 0.167 0.000 1.027 56 F HN -0.336 nan 8.300 nan 0.000 0.528 57 K N 0.567 121.060 120.400 0.154 0.000 2.316 57 K HA 0.440 4.754 4.320 -0.010 0.000 0.251 57 K C -0.100 176.508 176.600 0.014 0.000 0.934 57 K CA -0.590 55.744 56.287 0.077 0.000 0.802 57 K CB 1.766 34.286 32.500 0.033 0.000 1.171 57 K HN -0.062 nan 8.250 nan 0.000 0.426 58 S N 2.336 118.042 115.700 0.012 0.000 2.510 58 S HA 0.463 4.927 4.470 -0.010 0.000 0.279 58 S C 0.168 174.742 174.600 -0.043 0.000 1.284 58 S CA 0.966 59.158 58.200 -0.012 0.000 1.059 58 S CB -0.273 62.925 63.200 -0.002 0.000 0.901 58 S HN 0.971 nan 8.310 nan 0.000 0.491 59 G N 3.912 112.678 108.800 -0.057 0.000 2.828 59 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.463 59 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.463 59 G C -0.295 174.534 174.900 -0.118 0.000 1.394 59 G CA -0.419 44.635 45.100 -0.077 0.000 0.862 59 G HN 1.015 nan 8.290 nan 0.000 0.540 60 T N 3.197 117.673 114.554 -0.130 0.000 2.884 60 T HA 0.530 4.873 4.350 -0.010 0.000 0.298 60 T C -1.844 172.714 174.700 -0.236 0.000 0.998 60 T CA -0.140 61.849 62.100 -0.184 0.000 1.124 60 T CB 1.233 70.022 68.868 -0.131 0.000 0.931 60 T HN 0.574 nan 8.240 nan 0.000 0.531 61 P HA 0.240 nan 4.420 nan 0.000 0.271 61 P C 0.782 177.942 177.300 -0.233 0.000 1.218 61 P CA -0.501 62.398 63.100 -0.335 0.000 0.780 61 P CB 0.522 31.868 31.700 -0.590 0.000 0.901 62 N N 0.776 119.337 118.700 -0.231 0.000 2.381 62 N HA -0.132 4.602 4.740 -0.010 0.000 0.182 62 N C 1.505 176.887 175.510 -0.215 0.000 1.025 62 N CA 1.001 53.894 53.050 -0.262 0.000 0.888 62 N CB -0.407 37.885 38.487 -0.325 0.000 0.965 62 N HN 0.518 nan 8.380 nan 0.000 0.438 63 Y N 1.435 121.666 120.300 -0.116 0.000 2.181 63 Y HA -0.253 4.291 4.550 -0.010 0.000 0.284 63 Y C 2.760 178.726 175.900 0.110 0.000 1.179 63 Y CA 1.725 59.811 58.100 -0.024 0.000 1.179 63 Y CB -0.722 37.690 38.460 -0.080 0.000 0.973 63 Y HN 0.213 nan 8.280 nan 0.000 0.519 64 T N -2.474 112.191 114.554 0.185 0.000 3.051 64 T HA -0.167 4.177 4.350 -0.010 0.000 0.269 64 T C 1.388 176.137 174.700 0.082 0.000 1.127 64 T CA 1.046 63.261 62.100 0.192 0.000 1.107 64 T CB -0.231 68.716 68.868 0.131 0.000 0.898 64 T HN 0.465 nan 8.240 nan 0.000 0.517 65 Q N -0.172 119.582 119.800 -0.075 0.000 2.369 65 Q HA 0.152 4.486 4.340 -0.010 0.000 0.206 65 Q C -0.278 175.620 176.000 -0.171 0.000 0.963 65 Q CA 0.402 56.071 55.803 -0.225 0.000 0.894 65 Q CB -0.118 28.327 28.738 -0.488 0.000 0.965 65 Q HN 0.586 nan 8.270 nan 0.000 0.475 66 F N 0.523 120.536 119.950 0.105 0.000 2.399 66 F HA 0.101 4.621 4.527 -0.011 0.000 0.342 66 F C 1.301 177.241 175.800 0.234 0.000 1.106 66 F CA -0.217 57.916 58.000 0.221 0.000 1.196 66 F CB 0.910 40.114 39.000 0.341 0.000 1.163 66 F HN -0.250 nan 8.300 nan 0.000 0.547 67 K N 0.636 121.285 120.400 0.414 0.000 2.286 67 K HA 0.133 4.447 4.320 -0.010 0.000 0.203 67 K C -0.078 176.678 176.600 0.259 0.000 1.078 67 K CA 0.375 56.828 56.287 0.277 0.000 0.957 67 K CB -0.154 32.459 32.500 0.188 0.000 1.018 67 K HN 0.413 nan 8.250 nan 0.000 0.484 68 N N 1.939 120.804 118.700 0.275 0.000 2.420 68 N HA 0.186 4.920 4.740 -0.010 0.000 0.262 68 N C -0.413 175.209 175.510 0.186 0.000 1.144 68 N CA 0.308 53.482 53.050 0.207 0.000 0.952 68 N CB 0.773 39.378 38.487 0.196 0.000 1.081 68 N HN 0.100 nan 8.380 nan 0.000 0.480 69 I N 0.574 121.201 120.570 0.096 0.000 2.582 69 I HA 0.523 4.686 4.170 -0.010 0.000 0.292 69 I C 0.684 176.776 176.117 -0.042 0.000 1.066 69 I CA -0.774 60.492 61.300 -0.057 0.000 1.053 69 I CB 2.354 40.301 38.000 -0.089 0.000 1.241 69 I HN 0.390 nan 8.210 nan 0.000 0.421 70 G N 5.454 114.195 108.800 -0.099 0.000 3.105 70 G HA2 0.884 4.837 3.960 -0.010 0.000 0.277 70 G HA3 0.884 4.837 3.960 -0.010 0.000 0.277 70 G C -1.530 173.245 174.900 -0.208 0.000 1.375 70 G CA -0.656 44.418 45.100 -0.043 0.000 0.962 70 G HN 0.402 nan 8.290 nan 0.000 0.541 71 L N 0.375 121.420 121.223 -0.296 0.000 2.436 71 L HA 0.544 4.878 4.340 -0.010 0.000 0.268 71 L C -0.548 176.041 176.870 -0.468 0.000 0.974 71 L CA -0.835 53.825 54.840 -0.300 0.000 0.826 71 L CB 2.229 44.177 42.059 -0.185 0.000 1.291 71 L HN 0.628 nan 8.230 nan 0.000 0.406 72 I N -0.594 119.784 120.570 -0.321 0.000 2.562 72 I HA 0.569 4.733 4.170 -0.010 0.000 0.301 72 I C -0.564 175.503 176.117 -0.083 0.000 1.003 72 I CA -0.795 60.352 61.300 -0.255 0.000 1.127 72 I CB 1.916 39.873 38.000 -0.071 0.000 1.304 72 I HN 0.552 nan 8.210 nan 0.000 0.446 73 K N 3.082 123.459 120.400 -0.038 0.000 2.183 73 K HA 0.355 4.668 4.320 -0.010 0.000 0.274 73 K C 0.545 177.172 176.600 0.044 0.000 1.009 73 K CA -0.249 56.043 56.287 0.008 0.000 0.888 73 K CB 1.186 33.694 32.500 0.014 0.000 1.078 73 K HN 0.901 nan 8.250 nan 0.000 0.459 74 T N -1.013 113.569 114.554 0.046 0.000 3.054 74 T HA 0.132 4.475 4.350 -0.010 0.000 0.255 74 T C 0.303 175.023 174.700 0.034 0.000 1.035 74 T CA -0.391 61.739 62.100 0.051 0.000 0.941 74 T CB 0.240 69.152 68.868 0.074 0.000 1.026 74 T HN 0.316 nan 8.240 nan 0.000 0.533 75 S N 3.105 118.825 115.700 0.033 0.000 2.563 75 S HA 0.374 4.838 4.470 -0.010 0.000 0.284 75 S C 0.904 175.515 174.600 0.018 0.000 1.331 75 S CA -0.368 57.849 58.200 0.027 0.000 1.047 75 S CB 0.755 63.971 63.200 0.027 0.000 0.859 75 S HN 0.816 nan 8.310 nan 0.000 0.514 76 S N 1.475 117.184 115.700 0.015 0.000 2.646 76 S HA 0.241 4.705 4.470 -0.010 0.000 0.273 76 S C 1.478 176.091 174.600 0.021 0.000 1.168 76 S CA -0.049 58.156 58.200 0.008 0.000 1.013 76 S CB 0.472 63.678 63.200 0.011 0.000 1.098 76 S HN 0.773 nan 8.310 nan 0.000 0.544 77 S N -0.092 115.624 115.700 0.028 0.000 2.489 77 S HA 0.096 4.560 4.470 -0.010 0.000 0.228 77 S C 1.396 176.024 174.600 0.046 0.000 0.995 77 S CA 0.103 58.326 58.200 0.039 0.000 0.934 77 S CB -0.466 62.764 63.200 0.049 0.000 0.771 77 S HN 0.752 nan 8.310 nan 0.000 0.522 78 R N -0.018 120.515 120.500 0.055 0.000 2.469 78 R HA 0.383 4.717 4.340 -0.010 0.000 0.250 78 R C -0.642 175.677 176.300 0.032 0.000 0.909 78 R CA 0.093 56.220 56.100 0.045 0.000 1.050 78 R CB 0.612 30.947 30.300 0.059 0.000 1.256 78 R HN 0.345 nan 8.270 nan 0.000 0.550 79 E N 0.035 120.254 120.200 0.032 0.000 2.292 79 E HA 0.149 4.492 4.350 -0.010 0.000 0.272 79 E C -0.717 175.896 176.600 0.022 0.000 0.881 79 E CA -0.444 55.970 56.400 0.023 0.000 0.754 79 E CB 1.897 31.611 29.700 0.023 0.000 1.201 79 E HN -0.158 nan 8.360 nan 0.000 0.425 80 D N 0.669 121.080 120.400 0.019 0.000 2.144 80 D HA -0.069 4.564 4.640 -0.010 0.000 0.199 80 D C 0.230 176.546 176.300 0.026 0.000 0.984 80 D CA 1.084 55.097 54.000 0.022 0.000 0.834 80 D CB 0.339 41.151 40.800 0.020 0.000 0.955 80 D HN 0.112 nan 8.370 nan 0.000 0.465 81 V N 1.086 121.015 119.914 0.024 0.000 2.350 81 V HA 0.152 4.266 4.120 -0.010 0.000 0.276 81 V C 0.573 176.683 176.094 0.027 0.000 1.028 81 V CA -0.516 61.803 62.300 0.032 0.000 0.860 81 V CB 1.423 33.264 31.823 0.029 0.000 0.990 81 V HN -0.047 nan 8.190 nan 0.000 0.453 82 T N 3.927 118.502 114.554 0.034 0.000 2.868 82 T HA 0.211 4.555 4.350 -0.010 0.000 0.292 82 T C -0.089 174.643 174.700 0.053 0.000 1.028 82 T CA -0.492 61.625 62.100 0.029 0.000 1.059 82 T CB 0.676 69.560 68.868 0.027 0.000 0.991 82 T HN 0.954 nan 8.240 nan 0.000 0.531 86 S N 0.785 116.423 115.700 -0.102 0.000 2.402 86 S HA 0.094 4.557 4.470 -0.010 0.000 0.229 86 S C 2.003 176.503 174.600 -0.166 0.000 1.021 86 S CA 1.879 59.991 58.200 -0.147 0.000 0.974 86 S CB -0.980 62.153 63.200 -0.112 0.000 0.800 86 S HN 1.389 nan 8.310 nan 0.000 0.484 87 G N 1.666 110.385 108.800 -0.135 0.000 2.418 87 G HA2 0.039 3.993 3.960 -0.010 0.000 0.217 87 G HA3 0.039 3.993 3.960 -0.010 0.000 0.217 87 G C 1.639 176.233 174.900 -0.510 0.000 1.158 87 G CA 0.845 45.792 45.100 -0.254 0.000 0.771 87 G HN 0.768 nan 8.290 nan 0.000 0.545 88 A N -0.060 122.607 122.820 -0.254 0.000 1.930 88 A HA 0.095 4.409 4.320 -0.010 0.000 0.215 88 A C 2.486 179.934 177.584 -0.227 0.000 1.176 88 A CA 2.173 54.130 52.037 -0.134 0.000 0.632 88 A CB -0.666 18.405 19.000 0.118 0.000 0.819 88 A HN 0.267 nan 8.150 nan 0.000 0.445 89 T N 0.379 114.788 114.554 -0.241 0.000 2.867 89 T HA 0.018 4.361 4.350 -0.010 0.000 0.268 89 T C 2.171 176.737 174.700 -0.225 0.000 1.057 89 T CA 1.236 63.181 62.100 -0.258 0.000 1.136 89 T CB -0.348 68.380 68.868 -0.234 0.000 0.874 89 T HN 0.573 nan 8.240 nan 0.000 0.466 90 A N 1.392 124.074 122.820 -0.230 0.000 1.883 90 A HA -0.063 4.251 4.320 -0.010 0.000 0.217 90 A C 1.888 179.517 177.584 0.074 0.000 1.186 90 A CA 1.459 53.418 52.037 -0.129 0.000 0.624 90 A CB -0.864 18.031 19.000 -0.175 0.000 0.822 90 A HN 0.440 nan 8.150 nan 0.000 0.444 91 F N 0.983 120.977 119.950 0.073 0.000 2.146 91 F HA -0.095 4.425 4.527 -0.011 0.000 0.298 91 F C 2.999 178.880 175.800 0.135 0.000 1.096 91 F CA 1.107 59.223 58.000 0.194 0.000 1.275 91 F CB -1.173 38.027 39.000 0.333 0.000 1.008 91 F HN 0.375 nan 8.300 nan 0.000 0.480 92 S N -1.806 113.856 115.700 -0.063 0.000 2.436 92 S HA -0.088 4.376 4.470 -0.010 0.000 0.228 92 S C 1.743 176.310 174.600 -0.056 0.000 1.014 92 S CA 1.089 59.078 58.200 -0.352 0.000 0.950 92 S CB -0.899 61.604 63.200 -1.162 0.000 0.784 92 S HN 0.342 nan 8.310 nan 0.000 0.504 93 C N 0.059 119.197 119.300 -0.271 0.000 3.545 93 C HA 0.692 5.146 4.460 -0.010 0.000 0.368 93 C C 1.834 176.086 174.990 -1.231 0.000 1.400 93 C CA -0.322 58.332 59.018 -0.608 0.000 1.848 93 C CB -0.197 27.341 27.740 -0.336 0.000 2.576 93 C HN 0.796 nan 8.230 nan 0.000 0.683 94 G N 2.058 110.387 108.800 -0.785 0.000 2.136 94 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.242 94 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.242 94 G C -0.156 174.647 174.900 -0.162 0.000 0.989 94 G CA 0.572 45.302 45.100 -0.617 0.000 0.682 94 G HN 0.800 nan 8.290 nan 0.000 0.522 95 I N -3.658 116.817 120.570 -0.158 0.000 2.785 95 I HA 0.773 4.937 4.170 -0.010 0.000 0.302 95 I C -0.109 175.979 176.117 -0.049 0.000 1.069 95 I CA -1.714 59.551 61.300 -0.059 0.000 1.045 95 I CB 1.619 39.566 38.000 -0.089 0.000 1.236 95 I HN -0.245 nan 8.210 nan 0.000 0.429 96 K N 2.876 123.269 120.400 -0.012 0.000 2.322 96 K HA 0.431 4.745 4.320 -0.010 0.000 0.283 96 K C -0.239 176.339 176.600 -0.037 0.000 1.042 96 K CA -0.030 56.246 56.287 -0.019 0.000 0.958 96 K CB 1.409 33.916 32.500 0.011 0.000 0.984 96 K HN 0.878 nan 8.250 nan 0.000 0.473 97 T N 1.257 115.770 114.554 -0.068 0.000 2.778 97 T HA 0.452 4.795 4.350 -0.010 0.000 0.293 97 T C -1.319 173.337 174.700 -0.072 0.000 1.144 97 T CA -0.772 61.270 62.100 -0.097 0.000 1.010 97 T CB 0.438 69.169 68.868 -0.229 0.000 1.325 97 T HN 0.403 nan 8.240 nan 0.000 0.515 98 Y N 1.111 121.396 120.300 -0.026 0.000 2.304 98 Y HA 0.608 5.152 4.550 -0.010 0.000 0.327 98 Y C 0.473 176.358 175.900 -0.024 0.000 1.209 98 Y CA -1.397 56.690 58.100 -0.022 0.000 1.299 98 Y CB -0.219 38.229 38.460 -0.021 0.000 1.249 98 Y HN 0.376 nan 8.280 nan 0.000 0.519 99 N N 1.909 120.692 118.700 0.139 0.000 2.357 99 N HA 0.222 4.955 4.740 -0.010 0.000 0.257 99 N C 0.730 176.317 175.510 0.129 0.000 1.250 99 N CA 1.475 54.570 53.050 0.074 0.000 0.862 99 N CB 0.705 39.227 38.487 0.059 0.000 1.066 99 N HN 1.045 nan 8.380 nan 0.000 0.468 100 A N -0.133 122.702 122.820 0.025 0.000 3.595 100 A HA -0.148 4.165 4.320 -0.010 0.000 0.236 100 A C 0.646 178.192 177.584 -0.064 0.000 1.044 100 A CA 0.575 52.632 52.037 0.033 0.000 1.645 100 A CB -2.020 17.054 19.000 0.123 0.000 0.926 100 A HN 1.030 nan 8.150 nan 0.000 0.816 101 A N 0.547 123.164 122.820 -0.339 0.000 2.462 101 A HA 0.515 4.829 4.320 -0.010 0.000 0.243 101 A C 0.246 177.661 177.584 -0.283 0.000 1.076 101 A CA 0.766 52.478 52.037 -0.542 0.000 0.773 101 A CB -0.050 18.284 19.000 -1.110 0.000 1.010 101 A HN 0.935 nan 8.150 nan 0.000 0.493 102 I N 2.552 123.000 120.570 -0.204 0.000 2.437 102 I HA 0.330 4.494 4.170 -0.010 0.000 0.279 102 I C 1.190 177.206 176.117 -0.169 0.000 1.028 102 I CA 0.622 61.814 61.300 -0.181 0.000 1.142 102 I CB 0.082 37.984 38.000 -0.163 0.000 1.266 102 I HN 1.099 nan 8.210 nan 0.000 0.461 103 G N 5.208 113.896 108.800 -0.186 0.000 2.258 103 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.274 103 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.274 103 G C 0.103 175.047 174.900 0.073 0.000 1.021 103 G CA 0.635 45.674 45.100 -0.103 0.000 0.798 103 G HN 0.752 nan 8.290 nan 0.000 0.507 104 V N -3.860 116.018 119.914 -0.059 0.000 2.914 104 V HA 0.989 5.103 4.120 -0.010 0.000 0.314 104 V C 0.492 176.521 176.094 -0.109 0.000 1.084 104 V CA -0.572 61.702 62.300 -0.044 0.000 0.963 104 V CB 1.600 33.416 31.823 -0.010 0.000 1.025 104 V HN 1.582 nan 8.190 nan 0.000 0.432 105 A N 1.449 124.241 122.820 -0.048 0.000 2.267 105 A HA 0.412 4.726 4.320 -0.010 0.000 0.271 105 A C 0.989 178.602 177.584 0.049 0.000 1.131 105 A CA 0.582 52.601 52.037 -0.031 0.000 0.818 105 A CB -0.086 18.907 19.000 -0.013 0.000 1.118 105 A HN 1.134 nan 8.150 nan 0.000 0.501 106 D N -0.833 119.618 120.400 0.084 0.000 2.221 106 D HA -0.171 4.462 4.640 -0.010 0.000 0.204 106 D C 0.821 177.253 176.300 0.220 0.000 0.982 106 D CA 1.780 55.911 54.000 0.217 0.000 0.857 106 D CB 0.035 40.911 40.800 0.127 0.000 0.934 106 D HN 0.604 nan 8.370 nan 0.000 0.475 107 D N -1.553 118.921 120.400 0.122 0.000 2.325 107 D HA 0.074 4.708 4.640 -0.010 0.000 0.225 107 D C 0.391 176.747 176.300 0.094 0.000 1.096 107 D CA 0.173 54.219 54.000 0.077 0.000 0.844 107 D CB 0.106 40.928 40.800 0.037 0.000 0.925 107 D HN 0.007 nan 8.370 nan 0.000 0.513 108 S N -1.607 114.202 115.700 0.181 0.000 2.857 108 S HA -0.182 4.282 4.470 -0.010 0.000 0.268 108 S C 0.537 175.183 174.600 0.076 0.000 1.297 108 S CA 1.076 59.379 58.200 0.172 0.000 1.280 108 S CB -2.241 61.034 63.200 0.125 0.000 1.562 108 S HN 0.823 nan 8.310 nan 0.000 0.661 109 T N 0.481 115.059 114.554 0.040 0.000 2.910 109 T HA 0.728 5.072 4.350 -0.010 0.000 0.293 109 T C 0.335 175.020 174.700 -0.026 0.000 1.015 109 T CA -0.031 62.070 62.100 0.001 0.000 1.094 109 T CB 1.567 70.430 68.868 -0.009 0.000 0.968 109 T HN 0.772 nan 8.240 nan 0.000 0.521 110 A N 2.025 124.802 122.820 -0.073 0.000 2.445 110 A HA 0.545 4.859 4.320 -0.010 0.000 0.242 110 A C 0.354 177.847 177.584 -0.152 0.000 1.075 110 A CA -0.600 51.341 52.037 -0.160 0.000 0.777 110 A CB 0.115 18.873 19.000 -0.403 0.000 1.013 110 A HN 1.384 nan 8.150 nan 0.000 0.493 111 V N 2.384 122.228 119.914 -0.117 0.000 2.823 111 V HA 0.535 4.649 4.120 -0.010 0.000 0.312 111 V C 0.036 176.109 176.094 -0.034 0.000 1.072 111 V CA -1.032 61.218 62.300 -0.083 0.000 0.937 111 V CB 1.729 33.501 31.823 -0.085 0.000 1.013 111 V HN 1.009 nan 8.190 nan 0.000 0.430 112 K N 3.584 123.969 120.400 -0.025 0.000 2.416 112 K HA 0.337 4.651 4.320 -0.010 0.000 0.283 112 K C 0.306 176.958 176.600 0.086 0.000 1.037 112 K CA 0.338 56.657 56.287 0.053 0.000 0.995 112 K CB 0.540 33.079 32.500 0.065 0.000 0.938 112 K HN 1.019 nan 8.250 nan 0.000 0.475 113 S N 3.451 119.249 115.700 0.163 0.000 2.713 113 S HA 0.161 4.625 4.470 -0.010 0.000 0.283 113 S C 1.099 175.853 174.600 0.257 0.000 1.161 113 S CA -0.830 57.463 58.200 0.155 0.000 0.999 113 S CB 1.054 64.305 63.200 0.084 0.000 1.039 113 S HN 0.673 nan 8.310 nan 0.000 0.548 114 I N 1.625 122.376 120.570 0.301 0.000 2.394 114 I HA -0.054 4.109 4.170 -0.010 0.000 0.251 114 I C 1.999 178.084 176.117 -0.052 0.000 1.136 114 I CA 1.181 62.559 61.300 0.128 0.000 1.425 114 I CB -0.445 37.549 38.000 -0.010 0.000 1.079 114 I HN 0.623 nan 8.210 nan 0.000 0.425 115 V N 0.385 120.317 119.914 0.030 0.000 2.358 115 V HA -0.264 3.850 4.120 -0.010 0.000 0.246 115 V C 2.348 178.484 176.094 0.070 0.000 1.047 115 V CA 2.036 64.382 62.300 0.076 0.000 1.035 115 V CB -0.737 31.247 31.823 0.268 0.000 0.658 115 V HN 0.449 nan 8.190 nan 0.000 0.452 116 E N -0.144 120.120 120.200 0.106 0.000 2.106 116 E HA -0.148 4.195 4.350 -0.010 0.000 0.192 116 E C 2.164 178.787 176.600 0.039 0.000 0.984 116 E CA 1.233 57.690 56.400 0.096 0.000 0.806 116 E CB -0.155 29.628 29.700 0.138 0.000 0.750 116 E HN 0.550 nan 8.360 nan 0.000 0.458 117 I N 1.122 121.715 120.570 0.039 0.000 2.226 117 I HA -0.271 3.893 4.170 -0.010 0.000 0.245 117 I C 2.530 178.537 176.117 -0.183 0.000 1.100 117 I CA 0.909 62.208 61.300 -0.003 0.000 1.374 117 I CB -0.283 37.770 38.000 0.089 0.000 1.057 117 I HN 0.094 nan 8.210 nan 0.000 0.413 118 A N 0.814 123.453 122.820 -0.301 0.000 1.883 118 A HA -0.229 4.084 4.320 -0.010 0.000 0.217 118 A C 2.556 179.925 177.584 -0.359 0.000 1.186 118 A CA 2.057 53.725 52.037 -0.615 0.000 0.624 118 A CB -0.973 17.741 19.000 -0.477 0.000 0.822 118 A HN 0.438 nan 8.150 nan 0.000 0.444 119 A N -0.347 122.384 122.820 -0.150 0.000 1.908 119 A HA -0.095 4.219 4.320 -0.010 0.000 0.218 119 A C 2.112 179.647 177.584 -0.082 0.000 1.181 119 A CA 1.601 53.598 52.037 -0.067 0.000 0.627 119 A CB -0.654 18.354 19.000 0.013 0.000 0.818 119 A HN 0.491 nan 8.150 nan 0.000 0.445 120 L N -0.265 120.910 121.223 -0.081 0.000 2.362 120 L HA -0.087 4.247 4.340 -0.010 0.000 0.219 120 L C 1.128 177.942 176.870 -0.093 0.000 1.134 120 L CA 0.644 55.449 54.840 -0.058 0.000 0.807 120 L CB -0.353 41.692 42.059 -0.024 0.000 0.927 120 L HN 0.443 nan 8.230 nan 0.000 0.447 121 N N 0.392 118.974 118.700 -0.196 0.000 2.279 121 N HA -0.025 4.708 4.740 -0.010 0.000 0.226 121 N C 0.056 175.442 175.510 -0.205 0.000 1.126 121 N CA -0.002 52.909 53.050 -0.230 0.000 0.846 121 N CB 0.324 38.539 38.487 -0.454 0.000 1.050 121 N HN 0.172 nan 8.380 nan 0.000 0.502 122 N N 1.001 119.617 118.700 -0.140 0.000 2.747 122 N HA -0.152 4.582 4.740 -0.010 0.000 0.249 122 N C -1.128 174.324 175.510 -0.096 0.000 1.107 122 N CA 0.475 53.474 53.050 -0.086 0.000 0.707 122 N CB -1.123 37.336 38.487 -0.046 0.000 1.054 122 N HN 0.212 nan 8.380 nan 0.000 0.555 123 I N 0.502 120.967 120.570 -0.175 0.000 2.353 123 I HA 0.230 4.394 4.170 -0.010 0.000 0.293 123 I C 0.916 177.032 176.117 -0.001 0.000 0.992 123 I CA -0.603 60.619 61.300 -0.131 0.000 1.268 123 I CB 1.361 39.130 38.000 -0.386 0.000 1.387 123 I HN -0.023 nan 8.210 nan 0.000 0.478 124 K N 4.596 125.056 120.400 0.101 0.000 2.326 124 K HA 0.333 4.646 4.320 -0.010 0.000 0.275 124 K C 0.232 176.988 176.600 0.259 0.000 1.018 124 K CA -0.113 56.269 56.287 0.159 0.000 0.962 124 K CB 1.034 33.618 32.500 0.140 0.000 0.953 124 K HN 0.788 nan 8.250 nan 0.000 0.475 125 T N -1.460 113.264 114.554 0.282 0.000 2.893 125 T HA 0.761 5.105 4.350 -0.010 0.000 0.291 125 T C 0.058 174.990 174.700 0.387 0.000 1.028 125 T CA -0.999 61.328 62.100 0.377 0.000 0.995 125 T CB 2.145 71.237 68.868 0.373 0.000 1.051 125 T HN 0.525 nan 8.240 nan 0.000 0.470 126 G N 0.248 109.273 108.800 0.375 0.000 2.696 126 G HA2 0.625 4.579 3.960 -0.010 0.000 0.295 126 G HA3 0.625 4.579 3.960 -0.010 0.000 0.295 126 G C -1.836 173.253 174.900 0.315 0.000 1.398 126 G CA -0.833 44.498 45.100 0.385 0.000 0.920 126 G HN 0.897 nan 8.290 nan 0.000 0.492 127 V N 0.714 120.851 119.914 0.373 0.000 2.623 127 V HA 0.611 4.725 4.120 -0.010 0.000 0.304 127 V C -0.553 175.716 176.094 0.291 0.000 1.054 127 V CA -0.621 61.840 62.300 0.270 0.000 0.882 127 V CB 1.693 33.701 31.823 0.309 0.000 1.002 127 V HN 0.662 nan 8.190 nan 0.000 0.424 128 V N 3.361 123.386 119.914 0.184 0.000 2.680 128 V HA 1.001 5.115 4.120 -0.010 0.000 0.309 128 V C 0.029 176.224 176.094 0.168 0.000 1.052 128 V CA -0.276 62.133 62.300 0.181 0.000 0.908 128 V CB 1.925 33.779 31.823 0.052 0.000 1.001 128 V HN 1.107 nan 8.190 nan 0.000 0.431 129 A N 1.978 124.951 122.820 0.255 0.000 2.604 129 A HA 0.692 5.006 4.320 -0.010 0.000 0.295 129 A C 0.268 178.049 177.584 0.327 0.000 1.067 129 A CA 0.236 52.414 52.037 0.235 0.000 0.683 129 A CB 1.839 20.963 19.000 0.207 0.000 1.281 129 A HN 0.976 nan 8.150 nan 0.000 0.407 130 T N -1.575 113.102 114.554 0.205 0.000 3.060 130 T HA 0.242 4.586 4.350 -0.010 0.000 0.249 130 T C 1.013 175.741 174.700 0.045 0.000 1.079 130 T CA 0.930 63.118 62.100 0.146 0.000 1.013 130 T CB -0.579 68.339 68.868 0.084 0.000 0.975 130 T HN 1.272 nan 8.240 nan 0.000 0.518 131 S N 1.428 117.169 115.700 0.069 0.000 2.646 131 S HA 0.542 5.006 4.470 -0.010 0.000 0.273 131 S C 0.440 175.192 174.600 0.253 0.000 1.168 131 S CA -0.584 57.748 58.200 0.219 0.000 1.013 131 S CB 0.709 64.082 63.200 0.288 0.000 1.098 131 S HN 0.346 nan 8.310 nan 0.000 0.544 132 S N -0.851 115.032 115.700 0.304 0.000 2.563 132 S HA 0.059 4.523 4.470 -0.010 0.000 0.284 132 S C 0.888 175.623 174.600 0.225 0.000 1.331 132 S CA -0.529 57.829 58.200 0.264 0.000 1.047 132 S CB -0.347 63.006 63.200 0.256 0.000 0.859 132 S HN 0.635 nan 8.310 nan 0.000 0.514 133 I N 3.949 124.663 120.570 0.240 0.000 2.916 133 I HA -0.042 4.122 4.170 -0.010 0.000 0.267 133 I C 2.101 178.364 176.117 0.242 0.000 1.263 133 I CA 1.721 63.159 61.300 0.229 0.000 1.471 133 I CB -0.374 37.712 38.000 0.144 0.000 1.089 133 I HN 0.922 nan 8.210 nan 0.000 0.468 134 T N -3.536 111.097 114.554 0.132 0.000 3.086 134 T HA 0.120 4.463 4.350 -0.010 0.000 0.250 134 T C 0.767 175.425 174.700 -0.070 0.000 1.074 134 T CA -0.380 61.716 62.100 -0.007 0.000 0.988 134 T CB -0.447 68.249 68.868 -0.286 0.000 0.988 134 T HN 0.181 nan 8.240 nan 0.000 0.530 135 D N 0.984 121.401 120.400 0.029 0.000 2.361 135 D HA 0.513 5.147 4.640 -0.010 0.000 0.239 135 D C 1.589 177.928 176.300 0.065 0.000 1.200 135 D CA 0.456 54.495 54.000 0.066 0.000 0.915 135 D CB 0.885 41.800 40.800 0.191 0.000 1.170 135 D HN 0.125 nan 8.370 nan 0.000 0.444 136 A N 1.383 124.250 122.820 0.077 0.000 1.917 136 A HA -0.210 4.104 4.320 -0.010 0.000 0.219 136 A C 2.095 179.732 177.584 0.087 0.000 1.182 136 A CA 2.430 54.498 52.037 0.052 0.000 0.633 136 A CB -0.999 18.047 19.000 0.075 0.000 0.819 136 A HN 0.695 nan 8.150 nan 0.000 0.448 137 T N 0.380 115.028 114.554 0.157 0.000 2.668 137 T HA -0.065 4.279 4.350 -0.010 0.000 0.262 137 T C -0.153 174.745 174.700 0.329 0.000 1.045 137 T CA 1.655 63.896 62.100 0.236 0.000 1.152 137 T CB -1.336 67.660 68.868 0.213 0.000 0.864 137 T HN 0.426 nan 8.240 nan 0.000 0.419 138 P HA 0.024 nan 4.420 nan 0.000 0.216 138 P C 1.510 178.967 177.300 0.262 0.000 1.153 138 P CA 1.303 64.603 63.100 0.333 0.000 0.848 138 P CB -0.308 31.588 31.700 0.325 0.000 0.787 139 A N -0.197 122.620 122.820 -0.006 0.000 1.940 139 A HA -0.180 4.134 4.320 -0.010 0.000 0.219 139 A C 2.355 179.667 177.584 -0.454 0.000 1.176 139 A CA 2.140 53.874 52.037 -0.505 0.000 0.631 139 A CB -1.668 17.139 19.000 -0.321 0.000 0.814 139 A HN 0.158 nan 8.150 nan 0.000 0.446 140 S N -1.065 114.548 115.700 -0.146 0.000 2.469 140 S HA -0.070 4.394 4.470 -0.010 0.000 0.238 140 S C 1.120 175.555 174.600 -0.275 0.000 0.998 140 S CA 1.099 59.170 58.200 -0.215 0.000 0.957 140 S CB -0.449 62.646 63.200 -0.176 0.000 0.764 140 S HN 0.571 nan 8.310 nan 0.000 0.514 141 F N -0.123 119.806 119.950 -0.035 0.000 2.776 141 F HA 0.179 4.699 4.527 -0.011 0.000 0.300 141 F C 1.381 177.272 175.800 0.151 0.000 1.116 141 F CA -0.121 57.956 58.000 0.128 0.000 1.375 141 F CB 0.040 39.223 39.000 0.304 0.000 1.109 141 F HN 0.403 nan 8.300 nan 0.000 0.585 142 Y N -3.019 117.346 120.300 0.108 0.000 2.515 142 Y HA 0.737 5.281 4.550 -0.010 0.000 0.267 142 Y C 0.132 175.972 175.900 -0.099 0.000 1.058 142 Y CA -0.693 57.434 58.100 0.046 0.000 1.231 142 Y CB -0.544 37.983 38.460 0.111 0.000 1.350 142 Y HN -0.182 nan 8.280 nan 0.000 0.554 143 A N 0.911 123.395 122.820 -0.560 0.000 2.346 143 A HA 0.782 5.096 4.320 -0.010 0.000 0.313 143 A C -1.451 175.746 177.584 -0.645 0.000 1.140 143 A CA -0.702 51.063 52.037 -0.453 0.000 0.826 143 A CB 0.864 19.594 19.000 -0.450 0.000 1.332 143 A HN 0.452 nan 8.150 nan 0.000 0.457 144 H N 0.048 119.071 119.070 -0.078 0.000 2.970 144 H HA 0.623 5.173 4.556 -0.010 0.000 0.315 144 H C -0.598 174.695 175.328 -0.059 0.000 0.992 144 H CA 0.035 56.041 56.048 -0.071 0.000 1.363 144 H CB 1.382 31.120 29.762 -0.039 0.000 1.532 144 H HN 0.910 nan 8.280 nan 0.000 0.514 145 A N 2.925 125.749 122.820 0.007 0.000 2.475 145 A HA 0.395 4.709 4.320 -0.010 0.000 0.301 145 A C 0.601 178.193 177.584 0.014 0.000 1.059 145 A CA -0.676 51.362 52.037 0.001 0.000 0.710 145 A CB 1.207 20.182 19.000 -0.041 0.000 1.288 145 A HN 0.657 nan 8.150 nan 0.000 0.408 146 L N 0.544 121.797 121.223 0.049 0.000 2.201 146 L HA 0.026 4.360 4.340 -0.010 0.000 0.212 146 L C 0.742 177.698 176.870 0.144 0.000 1.105 146 L CA 0.919 55.829 54.840 0.117 0.000 0.775 146 L CB 0.026 42.144 42.059 0.098 0.000 0.913 146 L HN 0.742 nan 8.230 nan 0.000 0.440 147 N N -0.747 117.991 118.700 0.064 0.000 2.369 147 N HA 0.095 4.829 4.740 -0.010 0.000 0.287 147 N C 0.565 176.075 175.510 0.000 0.000 1.067 147 N CA -0.432 52.653 53.050 0.058 0.000 0.888 147 N CB 1.720 40.241 38.487 0.056 0.000 1.616 147 N HN 0.031 nan 8.380 nan 0.000 0.482 148 R N 1.577 122.070 120.500 -0.011 0.000 2.200 148 R HA -0.024 4.310 4.340 -0.010 0.000 0.234 148 R C 1.329 177.602 176.300 -0.045 0.000 1.127 148 R CA 1.698 57.774 56.100 -0.039 0.000 0.989 148 R CB -0.462 29.825 30.300 -0.022 0.000 0.869 148 R HN 0.472 nan 8.270 nan 0.000 0.459 149 G N 1.641 110.425 108.800 -0.026 0.000 2.598 149 G HA2 -0.051 3.903 3.960 -0.010 0.000 0.215 149 G HA3 -0.051 3.903 3.960 -0.010 0.000 0.215 149 G C 0.913 175.792 174.900 -0.035 0.000 1.131 149 G CA -0.058 45.024 45.100 -0.029 0.000 0.785 149 G HN 0.212 nan 8.290 nan 0.000 0.539 150 L N 1.297 122.497 121.223 -0.039 0.000 2.533 150 L HA 0.208 4.541 4.340 -0.010 0.000 0.239 150 L C 1.395 178.221 176.870 -0.074 0.000 1.376 150 L CA -0.213 54.604 54.840 -0.038 0.000 1.240 150 L CB 0.005 42.048 42.059 -0.026 0.000 1.487 150 L HN 0.256 nan 8.230 nan 0.000 0.419 151 E N 0.310 120.449 120.200 -0.102 0.000 2.152 151 E HA -0.170 4.174 4.350 -0.010 0.000 0.192 151 E C 1.486 177.989 176.600 -0.162 0.000 0.983 151 E CA 0.852 57.117 56.400 -0.225 0.000 0.818 151 E CB 0.265 29.664 29.700 -0.501 0.000 0.758 151 E HN 0.636 nan 8.360 nan 0.000 0.467 152 E N 0.763 120.947 120.200 -0.025 0.000 2.106 152 E HA -0.201 4.143 4.350 -0.010 0.000 0.192 152 E C 2.001 178.551 176.600 -0.083 0.000 0.984 152 E CA 0.694 57.076 56.400 -0.029 0.000 0.806 152 E CB 0.027 29.738 29.700 0.018 0.000 0.750 152 E HN 0.259 nan 8.360 nan 0.000 0.458 153 E N 1.064 121.229 120.200 -0.059 0.000 2.077 153 E HA -0.191 4.153 4.350 -0.010 0.000 0.193 153 E C 2.081 178.646 176.600 -0.058 0.000 0.989 153 E CA 0.780 57.152 56.400 -0.046 0.000 0.800 153 E CB -0.010 29.673 29.700 -0.027 0.000 0.746 153 E HN 0.210 nan 8.360 nan 0.000 0.452 154 I N 1.030 121.547 120.570 -0.088 0.000 2.226 154 I HA -0.276 3.888 4.170 -0.010 0.000 0.245 154 I C 2.582 178.683 176.117 -0.028 0.000 1.100 154 I CA 1.052 62.303 61.300 -0.082 0.000 1.374 154 I CB -0.319 37.595 38.000 -0.144 0.000 1.057 154 I HN 0.203 nan 8.210 nan 0.000 0.413 155 A N 0.301 123.003 122.820 -0.197 0.000 1.883 155 A HA -0.295 4.019 4.320 -0.010 0.000 0.217 155 A C 2.291 179.728 177.584 -0.245 0.000 1.186 155 A CA 2.147 53.896 52.037 -0.480 0.000 0.624 155 A CB -0.651 17.710 19.000 -1.065 0.000 0.822 155 A HN 0.406 nan 8.150 nan 0.000 0.444 156 M N 0.084 119.596 119.600 -0.147 0.000 2.159 156 M HA -0.143 4.331 4.480 -0.010 0.000 0.263 156 M C 1.076 177.402 176.300 0.044 0.000 1.063 156 M CA 2.040 57.322 55.300 -0.030 0.000 1.110 156 M CB -0.523 32.066 32.600 -0.018 0.000 1.374 156 M HN 0.361 nan 8.290 nan 0.000 0.411 157 D N -0.309 120.130 120.400 0.066 0.000 2.182 157 D HA -0.192 4.442 4.640 -0.010 0.000 0.201 157 D C 1.854 178.278 176.300 0.206 0.000 0.986 157 D CA 1.478 55.559 54.000 0.134 0.000 0.847 157 D CB -0.397 40.472 40.800 0.115 0.000 0.942 157 D HN 0.432 nan 8.370 nan 0.000 0.467 158 M N 0.844 120.566 119.600 0.202 0.000 2.106 158 M HA -0.172 4.302 4.480 -0.010 0.000 0.259 158 M C 2.038 178.353 176.300 0.025 0.000 1.068 158 M CA 1.901 57.198 55.300 -0.005 0.000 1.100 158 M CB -0.844 31.617 32.600 -0.232 0.000 1.351 158 M HN 0.074 nan 8.290 nan 0.000 0.404 159 T N -2.560 112.044 114.554 0.083 0.000 3.051 159 T HA -0.071 4.273 4.350 -0.010 0.000 0.269 159 T C 1.188 175.992 174.700 0.173 0.000 1.127 159 T CA 1.643 63.822 62.100 0.131 0.000 1.107 159 T CB -0.536 68.407 68.868 0.125 0.000 0.898 159 T HN 0.681 nan 8.240 nan 0.000 0.517 160 E N 1.289 121.586 120.200 0.161 0.000 2.498 160 E HA 0.201 4.545 4.350 -0.010 0.000 0.203 160 E C 0.822 177.533 176.600 0.185 0.000 1.013 160 E CA -0.186 56.309 56.400 0.159 0.000 0.927 160 E CB 0.687 30.467 29.700 0.133 0.000 1.012 160 E HN 0.659 nan 8.360 nan 0.000 0.482 161 S N 0.030 115.860 115.700 0.217 0.000 2.686 161 S HA 0.149 4.612 4.470 -0.010 0.000 0.270 161 S C 0.579 175.322 174.600 0.239 0.000 1.194 161 S CA -0.653 57.690 58.200 0.240 0.000 0.990 161 S CB 1.033 64.396 63.200 0.271 0.000 1.029 161 S HN -0.083 nan 8.310 nan 0.000 0.560 162 D N -0.094 120.443 120.400 0.229 0.000 2.349 162 D HA 0.223 4.857 4.640 -0.010 0.000 0.214 162 D C 0.317 176.756 176.300 0.231 0.000 1.063 162 D CA 0.029 54.145 54.000 0.194 0.000 0.847 162 D CB -0.086 40.805 40.800 0.152 0.000 0.933 162 D HN 0.416 nan 8.370 nan 0.000 0.513 163 L N 1.615 123.023 121.223 0.310 0.000 2.559 163 L HA -0.065 4.269 4.340 -0.010 0.000 0.282 163 L C 1.279 178.379 176.870 0.384 0.000 1.232 163 L CA 0.500 55.567 54.840 0.379 0.000 0.885 163 L CB 0.678 42.973 42.059 0.395 0.000 1.131 163 L HN -0.116 nan 8.230 nan 0.000 0.498 164 D N 2.206 122.820 120.400 0.356 0.000 2.388 164 D HA 0.098 4.732 4.640 -0.010 0.000 0.208 164 D C -0.264 176.292 176.300 0.427 0.000 1.035 164 D CA 0.743 54.922 54.000 0.297 0.000 0.875 164 D CB 0.835 41.829 40.800 0.322 0.000 0.984 164 D HN 0.265 nan 8.370 nan 0.000 0.508 165 F N 1.348 121.483 119.950 0.309 0.000 2.608 165 F HA 0.426 4.947 4.527 -0.010 0.000 0.309 165 F C -1.873 174.094 175.800 0.277 0.000 1.103 165 F CA -1.137 56.960 58.000 0.163 0.000 0.954 165 F CB 1.566 40.629 39.000 0.105 0.000 1.267 165 F HN -0.206 nan 8.300 nan 0.000 0.444 166 F N 3.004 122.714 119.950 -0.400 0.000 2.668 166 F HA 0.950 5.471 4.527 -0.011 0.000 0.309 166 F C -1.770 173.841 175.800 -0.314 0.000 1.117 166 F CA -1.188 56.701 58.000 -0.186 0.000 0.951 166 F CB 1.378 40.307 39.000 -0.118 0.000 1.323 166 F HN 0.712 nan 8.300 nan 0.000 0.451 167 A N 1.362 124.316 122.820 0.223 0.000 2.465 167 A HA 0.920 5.234 4.320 -0.010 0.000 0.292 167 A C -0.577 177.286 177.584 0.464 0.000 1.041 167 A CA -0.012 52.193 52.037 0.279 0.000 0.718 167 A CB 1.030 20.155 19.000 0.208 0.000 1.266 167 A HN 2.244 nan 8.150 nan 0.000 0.403 168 G N 0.090 109.141 108.800 0.418 0.000 2.427 168 G HA2 0.680 4.634 3.960 -0.010 0.000 0.306 168 G HA3 0.680 4.634 3.960 -0.010 0.000 0.306 168 G C 0.016 175.011 174.900 0.160 0.000 1.280 168 G CA 0.365 45.655 45.100 0.317 0.000 0.837 168 G HN 1.478 nan 8.290 nan 0.000 0.482 169 G N -2.152 106.731 108.800 0.139 0.000 2.543 169 G HA2 0.600 4.553 3.960 -0.010 0.000 0.267 169 G HA3 0.600 4.553 3.960 -0.010 0.000 0.267 169 G C 1.040 176.082 174.900 0.236 0.000 1.406 169 G CA 0.494 45.676 45.100 0.138 0.000 1.048 169 G HN 2.307 nan 8.290 nan 0.000 0.548 170 G N -1.967 107.001 108.800 0.281 0.000 2.131 170 G HA2 -0.119 3.835 3.960 -0.010 0.000 0.201 170 G HA3 -0.119 3.835 3.960 -0.010 0.000 0.201 170 G C 1.028 176.206 174.900 0.463 0.000 1.000 170 G CA 0.612 45.992 45.100 0.468 0.000 0.680 170 G HN 1.068 nan 8.290 nan 0.000 0.514 171 L N 0.916 122.292 121.223 0.254 0.000 2.129 171 L HA -0.011 4.323 4.340 -0.010 0.000 0.212 171 L C 2.344 179.325 176.870 0.184 0.000 1.087 171 L CA 2.833 57.796 54.840 0.206 0.000 0.757 171 L CB -0.481 41.628 42.059 0.084 0.000 0.896 171 L HN 0.350 nan 8.230 nan 0.000 0.434 172 N N -0.888 117.825 118.700 0.022 0.000 2.137 172 N HA -0.243 4.491 4.740 -0.010 0.000 0.190 172 N C 1.651 177.016 175.510 -0.241 0.000 1.017 172 N CA 1.835 54.770 53.050 -0.192 0.000 0.859 172 N CB -0.495 37.733 38.487 -0.432 0.000 1.002 172 N HN 0.542 nan 8.380 nan 0.000 0.428 173 Y N -1.373 118.971 120.300 0.074 0.000 2.616 173 Y HA 0.040 4.584 4.550 -0.010 0.000 0.296 173 Y C 1.296 177.032 175.900 -0.274 0.000 1.154 173 Y CA 0.351 58.388 58.100 -0.106 0.000 1.325 173 Y CB -0.198 38.158 38.460 -0.173 0.000 1.007 173 Y HN 0.021 nan 8.280 nan 0.000 0.542 174 F N -1.881 118.120 119.950 0.085 0.000 2.653 174 F HA 0.037 4.557 4.527 -0.011 0.000 0.288 174 F C 2.062 177.870 175.800 0.013 0.000 1.121 174 F CA 0.974 59.001 58.000 0.044 0.000 1.384 174 F CB 0.097 39.117 39.000 0.033 0.000 1.115 174 F HN -0.036 nan 8.300 nan 0.000 0.599 175 T N -3.507 111.145 114.554 0.162 0.000 3.016 175 T HA 0.268 4.611 4.350 -0.010 0.000 0.271 175 T C 0.435 175.148 174.700 0.023 0.000 0.968 175 T CA -0.220 61.930 62.100 0.083 0.000 0.891 175 T CB -0.025 68.886 68.868 0.073 0.000 1.149 175 T HN -0.015 nan 8.240 nan 0.000 0.524 176 K N 1.586 121.979 120.400 -0.012 0.000 3.146 176 K HA 0.398 4.711 4.320 -0.010 0.000 0.168 176 K C -0.688 175.869 176.600 -0.071 0.000 1.075 176 K CA -0.355 55.905 56.287 -0.045 0.000 0.843 176 K CB 1.240 33.702 32.500 -0.064 0.000 1.002 176 K HN 0.172 nan 8.250 nan 0.000 0.597 177 R N 0.622 121.097 120.500 -0.042 0.000 2.573 177 R HA 0.309 4.643 4.340 -0.010 0.000 0.272 177 R C 1.016 177.300 176.300 -0.027 0.000 1.009 177 R CA -0.851 55.226 56.100 -0.039 0.000 1.059 177 R CB 0.954 31.241 30.300 -0.022 0.000 1.112 177 R HN -0.006 nan 8.270 nan 0.000 0.517 178 K N 1.231 121.619 120.400 -0.020 0.000 2.211 178 K HA -0.125 4.189 4.320 -0.010 0.000 0.203 178 K C 0.760 177.355 176.600 -0.009 0.000 1.050 178 K CA 1.360 57.639 56.287 -0.014 0.000 0.945 178 K CB 0.004 32.500 32.500 -0.007 0.000 0.732 178 K HN 0.654 nan 8.250 nan 0.000 0.451 179 D N 0.282 120.678 120.400 -0.007 0.000 2.328 179 D HA -0.039 4.595 4.640 -0.010 0.000 0.226 179 D C 0.650 176.949 176.300 -0.002 0.000 1.066 179 D CA 0.004 54.002 54.000 -0.003 0.000 0.861 179 D CB 0.103 40.901 40.800 -0.002 0.000 0.912 179 D HN 0.033 nan 8.370 nan 0.000 0.521 180 K N -0.380 120.017 120.400 -0.004 0.000 3.495 180 K HA -0.242 4.072 4.320 -0.010 0.000 0.315 180 K C -0.464 176.139 176.600 0.005 0.000 1.301 180 K CA 0.878 57.164 56.287 -0.001 0.000 0.985 180 K CB -0.796 31.703 32.500 -0.001 0.000 1.244 180 K HN 0.292 nan 8.250 nan 0.000 0.433 181 K N 1.367 121.771 120.400 0.007 0.000 2.382 181 K HA -0.014 4.300 4.320 -0.010 0.000 0.275 181 K C -0.016 176.600 176.600 0.025 0.000 1.009 181 K CA 0.037 56.333 56.287 0.015 0.000 0.970 181 K CB 0.493 33.001 32.500 0.013 0.000 0.934 181 K HN 0.067 nan 8.250 nan 0.000 0.479 182 D N 3.100 123.522 120.400 0.035 0.000 2.479 182 D HA 0.066 4.700 4.640 -0.010 0.000 0.218 182 D C 0.459 176.804 176.300 0.075 0.000 1.131 182 D CA -0.294 53.737 54.000 0.053 0.000 0.916 182 D CB 0.734 41.559 40.800 0.043 0.000 1.022 182 D HN 0.158 nan 8.370 nan 0.000 0.515 183 V N 4.479 124.458 119.914 0.108 0.000 2.951 183 V HA -0.098 4.016 4.120 -0.010 0.000 0.255 183 V C 2.458 178.683 176.094 0.218 0.000 1.088 183 V CA 0.433 62.822 62.300 0.149 0.000 1.109 183 V CB -0.411 31.484 31.823 0.119 0.000 0.724 183 V HN 0.609 nan 8.190 nan 0.000 0.471 184 L N 0.552 121.899 121.223 0.207 0.000 2.013 184 L HA -0.241 4.093 4.340 -0.010 0.000 0.212 184 L C 2.647 179.560 176.870 0.071 0.000 1.073 184 L CA 2.156 57.063 54.840 0.113 0.000 0.753 184 L CB -0.538 41.560 42.059 0.065 0.000 0.890 184 L HN 0.405 nan 8.230 nan 0.000 0.432 185 A N -0.034 122.827 122.820 0.069 0.000 1.933 185 A HA -0.208 4.106 4.320 -0.010 0.000 0.218 185 A C 2.061 179.686 177.584 0.069 0.000 1.175 185 A CA 1.580 53.650 52.037 0.055 0.000 0.628 185 A CB -0.606 18.421 19.000 0.045 0.000 0.814 185 A HN 0.498 nan 8.150 nan 0.000 0.444 186 I N -0.631 119.990 120.570 0.085 0.000 2.315 186 I HA -0.231 3.933 4.170 -0.010 0.000 0.248 186 I C 2.411 178.600 176.117 0.120 0.000 1.117 186 I CA 0.894 62.251 61.300 0.094 0.000 1.404 186 I CB -0.422 37.634 38.000 0.093 0.000 1.071 186 I HN 0.297 nan 8.210 nan 0.000 0.419 187 L N 0.849 122.144 121.223 0.121 0.000 1.989 187 L HA -0.255 4.079 4.340 -0.010 0.000 0.211 187 L C 2.623 179.618 176.870 0.209 0.000 1.071 187 L CA 1.799 56.716 54.840 0.129 0.000 0.749 187 L CB -0.462 41.588 42.059 -0.015 0.000 0.890 187 L HN 0.209 nan 8.230 nan 0.000 0.431 188 K N -0.520 119.956 120.400 0.127 0.000 2.148 188 K HA -0.093 4.221 4.320 -0.010 0.000 0.204 188 K C 1.864 178.523 176.600 0.099 0.000 1.050 188 K CA 1.107 57.459 56.287 0.109 0.000 0.942 188 K CB -0.366 32.162 32.500 0.048 0.000 0.724 188 K HN 0.393 nan 8.250 nan 0.000 0.446 189 G N 0.729 109.586 108.800 0.095 0.000 2.744 189 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.211 189 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.211 189 G C 0.848 175.803 174.900 0.092 0.000 1.143 189 G CA 0.104 45.250 45.100 0.077 0.000 0.788 189 G HN 0.213 nan 8.290 nan 0.000 0.534 190 N N 0.388 119.174 118.700 0.144 0.000 2.321 190 N HA 0.106 4.840 4.740 -0.010 0.000 0.242 190 N C 0.378 175.953 175.510 0.107 0.000 1.141 190 N CA -0.002 53.142 53.050 0.158 0.000 0.864 190 N CB 0.454 39.089 38.487 0.247 0.000 1.100 190 N HN 0.353 nan 8.380 nan 0.000 0.510 191 Q N -1.204 118.631 119.800 0.058 0.000 2.393 191 Q HA -0.170 4.163 4.340 -0.010 0.000 0.211 191 Q C -0.797 175.130 176.000 -0.121 0.000 0.653 191 Q CA 0.678 56.456 55.803 -0.042 0.000 1.331 191 Q CB -1.553 27.130 28.738 -0.092 0.000 1.349 191 Q HN 0.273 nan 8.270 nan 0.000 0.824 192 F N 1.323 121.269 119.950 -0.007 0.000 2.445 192 F HA 0.174 4.695 4.527 -0.010 0.000 0.359 192 F C 1.085 176.813 175.800 -0.121 0.000 1.101 192 F CA 0.299 58.261 58.000 -0.063 0.000 1.177 192 F CB 1.182 40.157 39.000 -0.042 0.000 1.110 192 F HN -0.256 nan 8.300 nan 0.000 0.522 193 T N 5.764 120.301 114.554 -0.028 0.000 2.794 193 T HA 0.388 4.731 4.350 -0.010 0.000 0.296 193 T C -0.021 174.534 174.700 -0.242 0.000 0.949 193 T CA -0.251 61.775 62.100 -0.124 0.000 1.101 193 T CB 0.262 69.031 68.868 -0.164 0.000 0.905 193 T HN 0.148 nan 8.240 nan 0.000 0.516 194 I N 4.161 124.587 120.570 -0.240 0.000 2.433 194 I HA 0.386 4.549 4.170 -0.010 0.000 0.292 194 I C 0.070 175.977 176.117 -0.349 0.000 1.001 194 I CA -0.893 60.199 61.300 -0.347 0.000 1.119 194 I CB 1.709 39.568 38.000 -0.236 0.000 1.289 194 I HN 0.534 nan 8.210 nan 0.000 0.438 195 N N 3.936 122.341 118.700 -0.490 0.000 2.372 195 N HA 0.317 5.051 4.740 -0.010 0.000 0.285 195 N C 0.214 175.631 175.510 -0.156 0.000 1.008 195 N CA -0.142 52.722 53.050 -0.309 0.000 0.880 195 N CB 1.888 40.157 38.487 -0.363 0.000 1.239 195 N HN 0.681 nan 8.380 nan 0.000 0.484 196 T N -0.754 113.757 114.554 -0.071 0.000 3.182 196 T HA 0.201 4.545 4.350 -0.010 0.000 0.277 196 T C 0.756 175.462 174.700 0.009 0.000 1.013 196 T CA -0.061 62.024 62.100 -0.025 0.000 0.900 196 T CB 0.082 68.927 68.868 -0.039 0.000 1.098 196 T HN 0.326 nan 8.240 nan 0.000 0.543 197 T N 1.739 116.310 114.554 0.029 0.000 3.053 197 T HA 0.714 5.058 4.350 -0.010 0.000 0.236 197 T C 0.705 175.437 174.700 0.053 0.000 0.996 197 T CA 0.572 62.691 62.100 0.032 0.000 1.185 197 T CB 0.143 69.026 68.868 0.024 0.000 0.892 197 T HN 0.689 nan 8.240 nan 0.000 0.432 198 A N -0.025 122.855 122.820 0.101 0.000 2.601 198 A HA 0.670 4.984 4.320 -0.010 0.000 0.291 198 A C -1.591 176.075 177.584 0.137 0.000 1.075 198 A CA -0.815 51.276 52.037 0.090 0.000 0.671 198 A CB 0.372 19.402 19.000 0.050 0.000 1.277 198 A HN 0.290 nan 8.150 nan 0.000 0.417 199 L N 1.769 122.982 121.223 -0.016 0.000 2.456 199 L HA 0.354 4.688 4.340 -0.010 0.000 0.272 199 L C 1.216 178.054 176.870 -0.053 0.000 1.189 199 L CA 0.358 55.034 54.840 -0.273 0.000 0.846 199 L CB 1.023 42.904 42.059 -0.296 0.000 1.111 199 L HN 1.041 nan 8.230 nan 0.000 0.475 200 T N -1.801 112.765 114.554 0.020 0.000 2.844 200 T HA 0.408 4.752 4.350 -0.010 0.000 0.274 200 T C -0.487 174.249 174.700 0.060 0.000 0.991 200 T CA -1.021 61.134 62.100 0.091 0.000 0.983 200 T CB 1.707 70.680 68.868 0.176 0.000 1.310 200 T HN 0.584 nan 8.240 nan 0.000 0.596 201 D N -0.690 119.756 120.400 0.075 0.000 2.432 201 D HA 0.171 4.805 4.640 -0.010 0.000 0.258 201 D C 0.876 177.272 176.300 0.160 0.000 1.146 201 D CA -1.098 52.957 54.000 0.092 0.000 1.015 201 D CB 0.430 41.273 40.800 0.071 0.000 1.107 201 D HN 0.341 nan 8.370 nan 0.000 0.529 202 F N 1.041 121.012 119.950 0.034 0.000 2.095 202 F HA -0.183 4.338 4.527 -0.010 0.000 0.298 202 F C 2.297 178.144 175.800 0.079 0.000 1.104 202 F CA 1.843 59.881 58.000 0.064 0.000 1.232 202 F CB -0.635 38.380 39.000 0.025 0.000 0.987 202 F HN 0.289 nan 8.300 nan 0.000 0.475 203 S N -0.392 115.240 115.700 -0.113 0.000 2.400 203 S HA -0.201 4.263 4.470 -0.010 0.000 0.232 203 S C 2.194 176.691 174.600 -0.172 0.000 1.025 203 S CA 1.309 59.379 58.200 -0.217 0.000 0.993 203 S CB -0.602 62.564 63.200 -0.057 0.000 0.808 203 S HN 0.432 nan 8.310 nan 0.000 0.478 204 S N 1.393 117.048 115.700 -0.076 0.000 2.399 204 S HA -0.016 4.448 4.470 -0.010 0.000 0.231 204 S C 1.627 176.194 174.600 -0.055 0.000 1.022 204 S CA 1.293 59.470 58.200 -0.038 0.000 0.983 204 S CB -0.295 62.918 63.200 0.022 0.000 0.803 204 S HN 0.786 nan 8.310 nan 0.000 0.480 205 I N -2.636 117.891 120.570 -0.072 0.000 4.154 205 I HA 0.515 4.679 4.170 -0.010 0.000 0.334 205 I C 1.695 177.813 176.117 0.002 0.000 1.371 205 I CA 0.041 61.329 61.300 -0.019 0.000 1.110 205 I CB -0.028 38.003 38.000 0.051 0.000 1.085 205 I HN 0.063 nan 8.210 nan 0.000 0.398 206 A N 2.192 124.837 122.820 -0.291 0.000 1.940 206 A HA -0.192 4.122 4.320 -0.010 0.000 0.219 206 A C 2.357 179.868 177.584 -0.122 0.000 1.176 206 A CA 2.301 54.063 52.037 -0.458 0.000 0.631 206 A CB -0.747 17.763 19.000 -0.816 0.000 0.814 206 A HN 0.660 nan 8.150 nan 0.000 0.446 207 S N -0.667 114.989 115.700 -0.073 0.000 2.605 207 S HA 0.129 4.593 4.470 -0.010 0.000 0.217 207 S C 0.219 174.833 174.600 0.023 0.000 0.958 207 S CA -0.480 57.701 58.200 -0.031 0.000 0.919 207 S CB -0.627 62.547 63.200 -0.044 0.000 0.780 207 S HN 0.606 nan 8.310 nan 0.000 0.507 208 N N 1.547 120.309 118.700 0.103 0.000 2.530 208 N HA 0.328 5.062 4.740 -0.010 0.000 0.277 208 N C 0.892 176.526 175.510 0.206 0.000 1.168 208 N CA -0.708 52.416 53.050 0.123 0.000 0.979 208 N CB 0.663 39.202 38.487 0.086 0.000 1.141 208 N HN 0.029 nan 8.380 nan 0.000 0.459 209 R N 1.840 122.400 120.500 0.100 0.000 2.062 209 R HA 0.093 4.427 4.340 -0.010 0.000 0.229 209 R C -0.389 176.019 176.300 0.179 0.000 1.128 209 R CA 1.720 57.866 56.100 0.076 0.000 0.960 209 R CB 0.194 30.485 30.300 -0.015 0.000 0.855 209 R HN 0.537 nan 8.270 nan 0.000 0.432 210 K N -1.075 119.353 120.400 0.046 0.000 2.482 210 K HA 0.408 4.721 4.320 -0.010 0.000 0.257 210 K C -1.443 175.024 176.600 -0.222 0.000 0.969 210 K CA -1.126 55.109 56.287 -0.087 0.000 0.842 210 K CB 2.151 34.203 32.500 -0.746 0.000 1.359 210 K HN -0.081 nan 8.250 nan 0.000 0.441 211 M N 0.713 120.091 119.600 -0.369 0.000 2.326 211 M HA 0.481 4.954 4.480 -0.010 0.000 0.292 211 M C -1.487 174.313 176.300 -0.834 0.000 1.081 211 M CA -0.175 54.754 55.300 -0.618 0.000 0.919 211 M CB 2.326 34.386 32.600 -0.901 0.000 1.634 211 M HN 0.677 nan 8.290 nan 0.000 0.451 212 G N 3.740 111.929 108.800 -1.018 0.000 2.590 212 G HA2 0.703 4.657 3.960 -0.010 0.000 0.310 212 G HA3 0.703 4.657 3.960 -0.010 0.000 0.310 212 G C -1.983 172.116 174.900 -1.335 0.000 1.347 212 G CA -0.351 43.694 45.100 -1.759 0.000 0.963 212 G HN 0.544 nan 8.290 nan 0.000 0.494 213 F N 1.677 121.059 119.950 -0.946 0.000 2.402 213 F HA 0.460 4.981 4.527 -0.010 0.000 0.355 213 F C 0.209 175.899 175.800 -0.183 0.000 1.123 213 F CA -0.648 57.107 58.000 -0.409 0.000 1.021 213 F CB 2.190 41.041 39.000 -0.248 0.000 1.160 213 F HN 0.075 nan 8.300 nan 0.000 0.451 214 L N 5.811 127.039 121.223 0.010 0.000 2.356 214 L HA 0.365 4.699 4.340 -0.010 0.000 0.264 214 L C 0.196 177.090 176.870 0.040 0.000 1.029 214 L CA -0.042 54.826 54.840 0.046 0.000 0.897 214 L CB 0.802 42.834 42.059 -0.045 0.000 1.256 214 L HN 0.731 nan 8.230 nan 0.000 0.444 215 L N 2.367 123.613 121.223 0.037 0.000 2.700 215 L HA 0.542 4.876 4.340 -0.010 0.000 0.234 215 L C 0.546 177.392 176.870 -0.040 0.000 1.156 215 L CA 0.013 54.846 54.840 -0.012 0.000 0.946 215 L CB 0.174 42.193 42.059 -0.068 0.000 1.216 215 L HN 0.608 nan 8.230 nan 0.000 0.493 216 A N -1.209 121.609 122.820 -0.003 0.000 2.605 216 A HA 0.394 4.708 4.320 -0.010 0.000 0.294 216 A C -0.484 177.130 177.584 0.050 0.000 1.062 216 A CA -0.557 51.486 52.037 0.009 0.000 0.682 216 A CB 1.084 20.084 19.000 -0.002 0.000 1.278 216 A HN -0.026 nan 8.150 nan 0.000 0.410 217 D N 0.309 120.731 120.400 0.038 0.000 2.117 217 D HA -0.038 4.596 4.640 -0.010 0.000 0.198 217 D C 1.018 177.356 176.300 0.064 0.000 0.982 217 D CA 1.778 55.797 54.000 0.032 0.000 0.828 217 D CB 0.469 41.267 40.800 -0.003 0.000 0.967 217 D HN 0.585 nan 8.370 nan 0.000 0.464 218 E N -0.009 120.247 120.200 0.093 0.000 4.168 218 E HA 0.501 4.845 4.350 -0.010 0.000 0.270 218 E C 0.128 176.856 176.600 0.213 0.000 0.941 218 E CA -0.433 56.073 56.400 0.176 0.000 1.248 218 E CB -0.390 29.387 29.700 0.127 0.000 2.362 218 E HN -0.014 nan 8.360 nan 0.000 0.486 219 A N 1.927 124.888 122.820 0.235 0.000 2.386 219 A HA 0.343 4.656 4.320 -0.010 0.000 0.248 219 A C 0.636 178.317 177.584 0.162 0.000 1.082 219 A CA -0.288 51.927 52.037 0.296 0.000 0.789 219 A CB 0.007 19.337 19.000 0.550 0.000 1.025 219 A HN 0.282 nan 8.150 nan 0.000 0.490 220 M N 0.860 120.512 119.600 0.085 0.000 2.219 220 M HA 0.168 4.642 4.480 -0.010 0.000 0.307 220 M C -2.030 174.290 176.300 0.033 0.000 1.116 220 M CA -1.735 53.540 55.300 -0.041 0.000 1.181 220 M CB -1.148 31.326 32.600 -0.211 0.000 1.410 220 M HN 0.335 nan 8.290 nan 0.000 0.454 221 P HA 0.055 nan 4.420 nan 0.000 0.268 221 P C -0.205 177.132 177.300 0.061 0.000 1.208 221 P CA -0.059 63.057 63.100 0.027 0.000 0.777 221 P CB 0.116 31.813 31.700 -0.004 0.000 0.875 222 T N -0.779 113.819 114.554 0.072 0.000 2.766 222 T HA 0.091 4.435 4.350 -0.010 0.000 0.295 222 T C 1.468 176.214 174.700 0.077 0.000 1.024 222 T CA -0.502 61.660 62.100 0.104 0.000 1.018 222 T CB 0.139 69.003 68.868 -0.006 0.000 1.002 222 T HN 0.109 nan 8.240 nan 0.000 0.532 223 M N 0.528 120.195 119.600 0.111 0.000 2.117 223 M HA -0.060 4.414 4.480 -0.010 0.000 0.262 223 M C 2.189 178.522 176.300 0.055 0.000 1.065 223 M CA 1.682 57.033 55.300 0.085 0.000 1.114 223 M CB -1.511 31.149 32.600 0.101 0.000 1.361 223 M HN 0.793 nan 8.290 nan 0.000 0.408 224 E N -0.314 119.912 120.200 0.044 0.000 2.338 224 E HA -0.125 4.219 4.350 -0.010 0.000 0.197 224 E C 1.200 177.799 176.600 -0.002 0.000 1.007 224 E CA 0.550 56.959 56.400 0.015 0.000 0.849 224 E CB 0.115 29.808 29.700 -0.011 0.000 0.774 224 E HN 0.299 nan 8.360 nan 0.000 0.506 225 K N -0.366 120.031 120.400 -0.005 0.000 2.397 225 K HA 0.120 4.434 4.320 -0.010 0.000 0.202 225 K C 0.529 177.132 176.600 0.004 0.000 1.022 225 K CA 0.390 56.673 56.287 -0.007 0.000 1.141 225 K CB 1.291 33.782 32.500 -0.016 0.000 0.857 225 K HN 0.205 nan 8.250 nan 0.000 0.514 226 G N 2.134 110.943 108.800 0.015 0.000 2.165 226 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.226 226 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.226 226 G C 0.706 175.618 174.900 0.020 0.000 1.035 226 G CA 0.353 45.463 45.100 0.017 0.000 0.744 226 G HN 0.370 nan 8.290 nan 0.000 0.501 227 R N 0.270 120.787 120.500 0.029 0.000 2.148 227 R HA 0.267 4.601 4.340 -0.010 0.000 0.227 227 R C 2.126 178.464 176.300 0.064 0.000 1.103 227 R CA 1.980 58.099 56.100 0.033 0.000 0.983 227 R CB -0.395 29.933 30.300 0.047 0.000 0.874 227 R HN 1.850 nan 8.270 nan 0.000 0.451 228 G N 0.444 109.279 108.800 0.058 0.000 2.575 228 G HA2 -0.435 3.519 3.960 -0.010 0.000 0.267 228 G HA3 -0.435 3.519 3.960 -0.010 0.000 0.267 228 G C -0.082 174.863 174.900 0.075 0.000 1.264 228 G CA 0.327 45.459 45.100 0.055 0.000 0.935 228 G HN 0.704 nan 8.290 nan 0.000 0.568 229 N N 0.192 118.923 118.700 0.052 0.000 2.441 229 N HA 0.304 5.037 4.740 -0.010 0.000 0.225 229 N C 1.565 177.092 175.510 0.028 0.000 1.208 229 N CA 0.785 53.848 53.050 0.021 0.000 0.847 229 N CB -0.038 38.436 38.487 -0.022 0.000 1.121 229 N HN 0.637 nan 8.380 nan 0.000 0.479 230 F N 1.076 121.000 119.950 -0.045 0.000 2.063 230 F HA -0.251 4.269 4.527 -0.011 0.000 0.298 230 F C 1.810 177.574 175.800 -0.061 0.000 1.109 230 F CA 1.346 59.313 58.000 -0.056 0.000 1.212 230 F CB -0.355 38.624 39.000 -0.036 0.000 0.973 230 F HN 0.243 nan 8.300 nan 0.000 0.480 231 L N 0.107 121.196 121.223 -0.224 0.000 2.017 231 L HA -0.175 4.158 4.340 -0.010 0.000 0.208 231 L C 2.481 179.141 176.870 -0.350 0.000 1.073 231 L CA 2.309 56.935 54.840 -0.356 0.000 0.745 231 L CB -1.283 40.736 42.059 -0.066 0.000 0.894 231 L HN 0.201 nan 8.230 nan 0.000 0.432 232 S N -0.190 115.368 115.700 -0.237 0.000 2.348 232 S HA -0.169 4.295 4.470 -0.010 0.000 0.221 232 S C 2.089 176.535 174.600 -0.256 0.000 1.033 232 S CA 1.211 59.273 58.200 -0.229 0.000 1.010 232 S CB -0.722 62.375 63.200 -0.172 0.000 0.891 232 S HN 0.671 nan 8.310 nan 0.000 0.442 233 A N 1.446 124.120 122.820 -0.245 0.000 1.908 233 A HA 0.067 4.380 4.320 -0.010 0.000 0.218 233 A C 2.321 179.724 177.584 -0.302 0.000 1.181 233 A CA 1.807 53.707 52.037 -0.229 0.000 0.627 233 A CB -1.014 17.887 19.000 -0.164 0.000 0.818 233 A HN 0.527 nan 8.150 nan 0.000 0.445 234 A N -1.293 121.254 122.820 -0.454 0.000 1.929 234 A HA -0.004 4.310 4.320 -0.010 0.000 0.216 234 A C 2.271 179.660 177.584 -0.324 0.000 1.176 234 A CA 2.064 53.837 52.037 -0.439 0.000 0.628 234 A CB -1.059 17.470 19.000 -0.786 0.000 0.816 234 A HN 0.419 nan 8.150 nan 0.000 0.444 235 T N -0.235 114.109 114.554 -0.350 0.000 2.777 235 T HA -0.138 4.206 4.350 -0.010 0.000 0.266 235 T C 1.665 176.134 174.700 -0.385 0.000 1.040 235 T CA 1.724 63.626 62.100 -0.329 0.000 1.141 235 T CB -0.370 68.326 68.868 -0.288 0.000 0.868 235 T HN 0.649 nan 8.240 nan 0.000 0.444 236 D N 0.419 120.617 120.400 -0.337 0.000 2.144 236 D HA -0.058 4.576 4.640 -0.010 0.000 0.200 236 D C 1.944 178.018 176.300 -0.376 0.000 0.978 236 D CA 0.459 54.255 54.000 -0.341 0.000 0.833 236 D CB -0.233 40.420 40.800 -0.245 0.000 0.961 236 D HN 0.123 nan 8.370 nan 0.000 0.470 237 L N 0.319 121.351 121.223 -0.319 0.000 2.056 237 L HA 0.047 4.381 4.340 -0.010 0.000 0.207 237 L C 2.165 178.737 176.870 -0.497 0.000 1.078 237 L CA 1.926 56.613 54.840 -0.255 0.000 0.749 237 L CB -0.958 41.035 42.059 -0.109 0.000 0.901 237 L HN 0.082 nan 8.230 nan 0.000 0.433 238 A N -0.230 122.091 122.820 -0.832 0.000 1.883 238 A HA -0.224 4.090 4.320 -0.010 0.000 0.217 238 A C 2.284 179.341 177.584 -0.877 0.000 1.186 238 A CA 2.205 53.464 52.037 -1.296 0.000 0.624 238 A CB -0.928 17.456 19.000 -1.027 0.000 0.822 238 A HN 0.496 nan 8.150 nan 0.000 0.444 239 I N -0.427 119.631 120.570 -0.853 0.000 2.163 239 I HA -0.365 3.799 4.170 -0.010 0.000 0.243 239 I C 2.858 178.416 176.117 -0.932 0.000 1.085 239 I CA 1.876 62.495 61.300 -1.134 0.000 1.347 239 I CB -0.469 36.848 38.000 -1.140 0.000 1.044 239 I HN 0.472 nan 8.210 nan 0.000 0.408 240 Q N -0.281 119.090 119.800 -0.715 0.000 2.079 240 Q HA -0.226 4.108 4.340 -0.010 0.000 0.200 240 Q C 2.213 177.840 176.000 -0.621 0.000 0.974 240 Q CA 1.734 57.072 55.803 -0.774 0.000 0.840 240 Q CB -0.274 27.891 28.738 -0.955 0.000 0.898 240 Q HN 0.462 nan 8.270 nan 0.000 0.430 241 F N 1.103 120.813 119.950 -0.400 0.000 2.146 241 F HA -0.103 4.418 4.527 -0.011 0.000 0.298 241 F C 1.687 177.433 175.800 -0.090 0.000 1.096 241 F CA 1.105 59.112 58.000 0.011 0.000 1.275 241 F CB 0.068 39.098 39.000 0.050 0.000 1.008 241 F HN -0.063 nan 8.300 nan 0.000 0.480 242 L N -0.197 120.891 121.223 -0.226 0.000 2.395 242 L HA -0.067 4.267 4.340 -0.010 0.000 0.218 242 L C 2.063 178.845 176.870 -0.146 0.000 1.130 242 L CA 1.034 55.755 54.840 -0.197 0.000 0.826 242 L CB -0.616 41.320 42.059 -0.204 0.000 0.941 242 L HN 0.255 nan 8.230 nan 0.000 0.451 243 S N -1.865 113.700 115.700 -0.226 0.000 2.577 243 S HA 0.092 4.556 4.470 -0.010 0.000 0.219 243 S C 0.661 175.233 174.600 -0.047 0.000 0.962 243 S CA -0.509 57.684 58.200 -0.013 0.000 0.921 243 S CB -0.204 63.023 63.200 0.046 0.000 0.789 243 S HN 0.174 nan 8.310 nan 0.000 0.497 244 K N 2.195 122.524 120.400 -0.118 0.000 2.561 244 K HA -0.017 4.297 4.320 -0.010 0.000 0.280 244 K C -0.204 176.377 176.600 -0.032 0.000 0.975 244 K CA 0.802 57.052 56.287 -0.061 0.000 1.024 244 K CB 0.023 32.445 32.500 -0.129 0.000 0.883 244 K HN 0.143 nan 8.250 nan 0.000 0.496 245 D N 1.941 122.339 120.400 -0.003 0.000 2.870 245 D HA -0.216 4.417 4.640 -0.010 0.000 0.228 245 D C -0.276 176.034 176.300 0.016 0.000 1.147 245 D CA 1.145 55.147 54.000 0.002 0.000 0.757 245 D CB -1.441 39.350 40.800 -0.014 0.000 1.091 245 D HN 0.848 nan 8.370 nan 0.000 0.429 246 N N -1.177 117.541 118.700 0.031 0.000 2.741 246 N HA -0.231 4.503 4.740 -0.010 0.000 0.250 246 N C -0.486 175.062 175.510 0.064 0.000 1.115 246 N CA 1.255 54.334 53.050 0.050 0.000 0.724 246 N CB -0.734 37.775 38.487 0.037 0.000 1.090 246 N HN 0.449 nan 8.380 nan 0.000 0.558 247 S N -0.945 114.796 115.700 0.069 0.000 2.580 247 S HA 0.715 5.179 4.470 -0.010 0.000 0.274 247 S C 0.575 175.264 174.600 0.150 0.000 1.329 247 S CA -0.024 58.226 58.200 0.082 0.000 1.036 247 S CB 0.807 64.040 63.200 0.055 0.000 0.919 247 S HN 0.496 nan 8.310 nan 0.000 0.515 248 A N 2.976 125.869 122.820 0.122 0.000 2.332 248 A HA 0.713 5.026 4.320 -0.010 0.000 0.258 248 A C -0.385 177.324 177.584 0.209 0.000 1.087 248 A CA -0.492 51.614 52.037 0.116 0.000 0.802 248 A CB -0.064 19.002 19.000 0.110 0.000 1.042 248 A HN 1.115 nan 8.150 nan 0.000 0.489 249 F N -1.580 118.468 119.950 0.164 0.000 2.645 249 F HA 0.756 5.276 4.527 -0.011 0.000 0.310 249 F C -1.334 174.642 175.800 0.294 0.000 1.102 249 F CA -1.797 56.300 58.000 0.162 0.000 0.952 249 F CB 1.284 40.319 39.000 0.059 0.000 1.326 249 F HN 0.513 nan 8.300 nan 0.000 0.456 250 F N 3.340 123.534 119.950 0.406 0.000 2.529 250 F HA 0.832 5.353 4.527 -0.010 0.000 0.320 250 F C -1.711 174.300 175.800 0.351 0.000 1.118 250 F CA -1.155 57.071 58.000 0.376 0.000 0.915 250 F CB 1.359 40.573 39.000 0.357 0.000 1.161 250 F HN 0.510 nan 8.300 nan 0.000 0.445 251 I N 7.132 127.408 120.570 -0.491 0.000 2.582 251 I HA 0.384 4.548 4.170 -0.010 0.000 0.292 251 I C -1.063 174.637 176.117 -0.696 0.000 1.066 251 I CA -0.840 60.229 61.300 -0.385 0.000 1.053 251 I CB 2.080 39.974 38.000 -0.177 0.000 1.241 251 I HN 0.540 nan 8.210 nan 0.000 0.421 252 M N 5.103 124.443 119.600 -0.434 0.000 2.181 252 M HA 0.482 4.956 4.480 -0.010 0.000 0.323 252 M C -1.370 174.817 176.300 -0.188 0.000 1.004 252 M CA -0.094 54.972 55.300 -0.389 0.000 0.941 252 M CB 1.362 33.573 32.600 -0.648 0.000 1.579 252 M HN 0.503 nan 8.290 nan 0.000 0.427 253 S N 4.009 119.631 115.700 -0.129 0.000 2.473 253 S HA 0.477 4.940 4.470 -0.010 0.000 0.307 253 S C -0.790 173.841 174.600 0.053 0.000 1.094 253 S CA -0.719 57.456 58.200 -0.043 0.000 1.070 253 S CB 1.918 65.065 63.200 -0.088 0.000 1.019 253 S HN 0.679 nan 8.310 nan 0.000 0.480 254 E N 1.976 122.228 120.200 0.087 0.000 2.176 254 E HA 0.458 4.802 4.350 -0.010 0.000 0.267 254 E C -0.199 176.478 176.600 0.129 0.000 0.893 254 E CA -0.761 55.709 56.400 0.116 0.000 0.761 254 E CB 1.157 30.901 29.700 0.074 0.000 1.133 254 E HN 0.782 nan 8.360 nan 0.000 0.409 255 G N 2.907 111.796 108.800 0.148 0.000 2.741 255 G HA2 0.074 4.028 3.960 -0.010 0.000 0.301 255 G HA3 0.074 4.028 3.960 -0.010 0.000 0.301 255 G C 0.572 175.360 174.900 -0.187 0.000 0.834 255 G CA -0.282 44.844 45.100 0.043 0.000 1.683 255 G HN 0.473 nan 8.290 nan 0.000 0.506 256 S N 1.704 117.290 115.700 -0.190 0.000 2.406 256 S HA -0.107 4.357 4.470 -0.010 0.000 0.228 256 S C 2.065 176.245 174.600 -0.701 0.000 1.020 256 S CA 0.817 58.815 58.200 -0.337 0.000 0.965 256 S CB 0.067 63.098 63.200 -0.281 0.000 0.798 256 S HN 0.707 nan 8.310 nan 0.000 0.488 257 Q N 0.082 119.453 119.800 -0.716 0.000 2.319 257 Q HA 0.293 4.627 4.340 -0.010 0.000 0.202 257 Q C 1.499 177.117 176.000 -0.636 0.000 0.896 257 Q CA -0.039 55.183 55.803 -0.967 0.000 0.942 257 Q CB -0.130 28.250 28.738 -0.596 0.000 1.083 257 Q HN 0.521 nan 8.270 nan 0.000 0.510 258 I N 1.088 121.379 120.570 -0.464 0.000 2.208 258 I HA -0.302 3.862 4.170 -0.010 0.000 0.245 258 I C 2.036 177.962 176.117 -0.319 0.000 1.097 258 I CA 1.496 62.568 61.300 -0.381 0.000 1.363 258 I CB -0.176 37.622 38.000 -0.338 0.000 1.051 258 I HN 0.192 nan 8.210 nan 0.000 0.413 259 D N 0.314 120.558 120.400 -0.260 0.000 2.123 259 D HA -0.223 4.410 4.640 -0.010 0.000 0.196 259 D C 1.944 178.378 176.300 0.223 0.000 0.992 259 D CA 1.499 55.486 54.000 -0.022 0.000 0.833 259 D CB -0.048 40.835 40.800 0.138 0.000 0.954 259 D HN 0.272 nan 8.370 nan 0.000 0.455 260 W N 0.823 122.093 121.300 -0.051 0.000 2.388 260 W HA 0.248 4.901 4.660 -0.011 0.000 0.294 260 W C 2.532 178.954 176.519 -0.161 0.000 1.212 260 W CA 0.837 58.190 57.345 0.014 0.000 1.271 260 W CB -1.432 28.071 29.460 0.071 0.000 1.126 260 W HN 0.087 nan 8.180 nan 0.000 0.535 261 G N 0.689 109.237 108.800 -0.420 0.000 2.440 261 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.218 261 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.218 261 G C 1.897 176.739 174.900 -0.098 0.000 1.154 261 G CA 1.445 46.312 45.100 -0.388 0.000 0.767 261 G HN 0.375 nan 8.290 nan 0.000 0.552 262 G N -0.290 108.464 108.800 -0.076 0.000 2.421 262 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.216 262 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.216 262 G C 1.649 176.499 174.900 -0.083 0.000 1.171 262 G CA 1.036 46.130 45.100 -0.010 0.000 0.775 262 G HN 0.467 nan 8.290 nan 0.000 0.543 263 H N 0.745 119.848 119.070 0.056 0.000 2.387 263 H HA 0.013 4.563 4.556 -0.010 0.000 0.299 263 H C 2.798 178.099 175.328 -0.046 0.000 1.090 263 H CA 1.271 57.345 56.048 0.043 0.000 1.332 263 H CB -0.227 29.591 29.762 0.094 0.000 1.386 263 H HN 0.392 nan 8.280 nan 0.000 0.516 264 A N 0.465 123.330 122.820 0.075 0.000 2.238 264 A HA -0.044 4.270 4.320 -0.010 0.000 0.208 264 A C 0.492 177.957 177.584 -0.198 0.000 1.177 264 A CA 0.174 52.214 52.037 0.005 0.000 0.804 264 A CB -0.057 19.020 19.000 0.129 0.000 0.823 264 A HN 0.429 nan 8.150 nan 0.000 0.482 265 N N 0.122 118.505 118.700 -0.529 0.000 2.725 265 N HA -0.156 4.577 4.740 -0.010 0.000 0.251 265 N C -0.641 174.413 175.510 -0.760 0.000 1.031 265 N CA 1.078 53.296 53.050 -1.386 0.000 0.720 265 N CB -1.521 36.454 38.487 -0.853 0.000 0.930 265 N HN 0.612 nan 8.380 nan 0.000 0.543 266 N N -0.070 118.454 118.700 -0.293 0.000 2.621 266 N HA 0.519 5.252 4.740 -0.010 0.000 0.237 266 N C 0.880 176.556 175.510 0.276 0.000 0.997 266 N CA 0.277 53.382 53.050 0.092 0.000 0.918 266 N CB 0.912 39.520 38.487 0.202 0.000 1.122 266 N HN 0.224 nan 8.380 nan 0.000 0.510 267 A N 2.603 125.666 122.820 0.404 0.000 1.883 267 A HA -0.194 4.120 4.320 -0.010 0.000 0.217 267 A C 2.129 179.800 177.584 0.145 0.000 1.186 267 A CA 2.335 54.588 52.037 0.360 0.000 0.624 267 A CB -0.791 18.376 19.000 0.279 0.000 0.822 267 A HN 0.732 nan 8.150 nan 0.000 0.444 268 S N -1.794 113.980 115.700 0.124 0.000 2.383 268 S HA -0.208 4.256 4.470 -0.010 0.000 0.227 268 S C 1.988 176.683 174.600 0.157 0.000 1.026 268 S CA 1.452 59.703 58.200 0.086 0.000 0.981 268 S CB -0.719 62.526 63.200 0.076 0.000 0.818 268 S HN 0.570 nan 8.310 nan 0.000 0.472 269 Y N 2.431 122.752 120.300 0.035 0.000 2.114 269 Y HA 0.015 4.559 4.550 -0.011 0.000 0.284 269 Y C 2.197 178.102 175.900 0.009 0.000 1.143 269 Y CA 1.134 59.255 58.100 0.036 0.000 1.135 269 Y CB -1.109 37.386 38.460 0.058 0.000 0.980 269 Y HN 0.356 nan 8.280 nan 0.000 0.499 270 L N -0.296 120.925 121.223 -0.004 0.000 1.989 270 L HA -0.261 4.072 4.340 -0.010 0.000 0.211 270 L C 2.447 179.222 176.870 -0.160 0.000 1.071 270 L CA 1.976 56.697 54.840 -0.198 0.000 0.749 270 L CB -0.551 41.366 42.059 -0.237 0.000 0.890 270 L HN 0.249 nan 8.230 nan 0.000 0.431 271 I N -0.507 120.004 120.570 -0.098 0.000 2.179 271 I HA -0.306 3.858 4.170 -0.010 0.000 0.242 271 I C 2.707 178.839 176.117 0.025 0.000 1.088 271 I CA 1.504 62.772 61.300 -0.054 0.000 1.357 271 I CB -0.376 37.580 38.000 -0.073 0.000 1.051 271 I HN 0.453 nan 8.210 nan 0.000 0.409 272 S N 0.220 115.955 115.700 0.060 0.000 2.402 272 S HA -0.144 4.319 4.470 -0.010 0.000 0.229 272 S C 1.813 176.460 174.600 0.079 0.000 1.021 272 S CA 0.830 59.082 58.200 0.086 0.000 0.974 272 S CB -0.325 62.942 63.200 0.113 0.000 0.800 272 S HN 0.388 nan 8.310 nan 0.000 0.484 273 E N 1.252 121.484 120.200 0.053 0.000 2.072 273 E HA 0.077 4.421 4.350 -0.010 0.000 0.190 273 E C 2.016 178.633 176.600 0.028 0.000 0.982 273 E CA 0.808 57.219 56.400 0.018 0.000 0.803 273 E CB -0.400 29.243 29.700 -0.095 0.000 0.755 273 E HN 0.636 nan 8.360 nan 0.000 0.453 274 I N 1.302 121.876 120.570 0.007 0.000 2.617 274 I HA -0.193 3.970 4.170 -0.010 0.000 0.256 274 I C 1.506 177.722 176.117 0.165 0.000 1.167 274 I CA 0.625 61.974 61.300 0.082 0.000 1.469 274 I CB 0.085 38.100 38.000 0.025 0.000 1.098 274 I HN -0.050 nan 8.210 nan 0.000 0.436 275 N N 1.141 119.907 118.700 0.112 0.000 2.104 275 N HA -0.256 4.478 4.740 -0.010 0.000 0.190 275 N C 1.475 177.024 175.510 0.066 0.000 1.024 275 N CA 1.831 54.938 53.050 0.094 0.000 0.853 275 N CB -0.464 38.073 38.487 0.083 0.000 1.008 275 N HN 0.468 nan 8.380 nan 0.000 0.424 276 D N -0.383 120.062 120.400 0.075 0.000 2.117 276 D HA -0.142 4.492 4.640 -0.010 0.000 0.197 276 D C 1.815 178.144 176.300 0.049 0.000 0.987 276 D CA 0.650 54.683 54.000 0.054 0.000 0.829 276 D CB -0.247 40.597 40.800 0.073 0.000 0.961 276 D HN 0.179 nan 8.370 nan 0.000 0.460 277 F N 1.008 120.930 119.950 -0.048 0.000 2.126 277 F HA -0.145 4.376 4.527 -0.011 0.000 0.299 277 F C 1.893 177.620 175.800 -0.122 0.000 1.096 277 F CA 2.008 59.964 58.000 -0.073 0.000 1.255 277 F CB -0.600 38.371 39.000 -0.048 0.000 0.997 277 F HN -0.032 nan 8.300 nan 0.000 0.479 278 D N -0.224 120.130 120.400 -0.076 0.000 2.178 278 D HA -0.202 4.432 4.640 -0.010 0.000 0.201 278 D C 1.762 177.883 176.300 -0.299 0.000 0.980 278 D CA 1.613 55.450 54.000 -0.271 0.000 0.842 278 D CB -0.232 40.508 40.800 -0.100 0.000 0.948 278 D HN 0.249 nan 8.370 nan 0.000 0.472 279 D N -0.253 120.029 120.400 -0.197 0.000 2.104 279 D HA -0.138 4.496 4.640 -0.010 0.000 0.194 279 D C 2.024 178.174 176.300 -0.250 0.000 0.994 279 D CA 1.431 55.319 54.000 -0.187 0.000 0.830 279 D CB -0.565 40.164 40.800 -0.118 0.000 0.959 279 D HN 0.319 nan 8.370 nan 0.000 0.452 280 A N 0.639 123.276 122.820 -0.305 0.000 1.933 280 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 280 A C 2.391 179.727 177.584 -0.413 0.000 1.175 280 A CA 0.921 52.747 52.037 -0.352 0.000 0.628 280 A CB -0.725 18.043 19.000 -0.387 0.000 0.814 280 A HN 0.224 nan 8.150 nan 0.000 0.444 281 I N -0.304 119.937 120.570 -0.549 0.000 2.163 281 I HA -0.248 3.916 4.170 -0.010 0.000 0.243 281 I C 2.713 178.623 176.117 -0.344 0.000 1.085 281 I CA 1.246 62.262 61.300 -0.474 0.000 1.347 281 I CB -0.727 36.930 38.000 -0.570 0.000 1.044 281 I HN 0.408 nan 8.210 nan 0.000 0.408 282 G N 0.124 108.730 108.800 -0.323 0.000 2.442 282 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.219 282 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.219 282 G C 1.642 176.408 174.900 -0.223 0.000 1.141 282 G CA 1.441 46.380 45.100 -0.270 0.000 0.763 282 G HN 0.299 nan 8.290 nan 0.000 0.554 283 T N 1.612 116.039 114.554 -0.211 0.000 2.708 283 T HA 0.015 4.359 4.350 -0.010 0.000 0.266 283 T C 2.846 177.466 174.700 -0.133 0.000 1.037 283 T CA 1.594 63.592 62.100 -0.170 0.000 1.146 283 T CB -0.424 68.329 68.868 -0.191 0.000 0.865 283 T HN 0.373 nan 8.240 nan 0.000 0.435 284 A N 1.226 123.953 122.820 -0.156 0.000 1.877 284 A HA 0.006 4.320 4.320 -0.010 0.000 0.216 284 A C 2.332 179.889 177.584 -0.045 0.000 1.186 284 A CA 1.251 53.241 52.037 -0.079 0.000 0.620 284 A CB -0.899 18.038 19.000 -0.104 0.000 0.822 284 A HN 0.469 nan 8.150 nan 0.000 0.443 285 L N -0.904 120.212 121.223 -0.177 0.000 2.093 285 L HA -0.180 4.154 4.340 -0.010 0.000 0.208 285 L C 3.099 179.818 176.870 -0.251 0.000 1.085 285 L CA 0.937 55.594 54.840 -0.304 0.000 0.755 285 L CB -0.571 41.186 42.059 -0.503 0.000 0.904 285 L HN 0.461 nan 8.230 nan 0.000 0.435 286 A N -0.015 122.699 122.820 -0.176 0.000 1.902 286 A HA -0.277 4.037 4.320 -0.010 0.000 0.217 286 A C 2.160 179.711 177.584 -0.055 0.000 1.181 286 A CA 1.596 53.556 52.037 -0.129 0.000 0.623 286 A CB -0.795 18.142 19.000 -0.104 0.000 0.818 286 A HN 0.405 nan 8.150 nan 0.000 0.443 287 F N 1.010 120.885 119.950 -0.124 0.000 2.102 287 F HA -0.032 4.489 4.527 -0.011 0.000 0.298 287 F C 2.496 178.274 175.800 -0.036 0.000 1.105 287 F CA 1.190 59.145 58.000 -0.075 0.000 1.239 287 F CB -0.508 38.456 39.000 -0.059 0.000 0.991 287 F HN 0.238 nan 8.300 nan 0.000 0.474 288 A N 0.309 123.090 122.820 -0.064 0.000 1.933 288 A HA -0.200 4.114 4.320 -0.010 0.000 0.218 288 A C 2.265 179.789 177.584 -0.100 0.000 1.175 288 A CA 1.848 53.834 52.037 -0.085 0.000 0.628 288 A CB -0.663 18.401 19.000 0.108 0.000 0.814 288 A HN 0.477 nan 8.150 nan 0.000 0.444 289 K N -0.567 119.759 120.400 -0.124 0.000 2.103 289 K HA -0.080 4.234 4.320 -0.010 0.000 0.204 289 K C 2.196 178.722 176.600 -0.125 0.000 1.052 289 K CA 1.172 57.411 56.287 -0.079 0.000 0.945 289 K CB -0.107 32.301 32.500 -0.154 0.000 0.722 289 K HN 0.387 nan 8.250 nan 0.000 0.443 290 K N 1.437 121.719 120.400 -0.197 0.000 2.025 290 K HA -0.190 4.124 4.320 -0.010 0.000 0.207 290 K C 1.669 178.109 176.600 -0.267 0.000 1.049 290 K CA 1.906 58.070 56.287 -0.205 0.000 0.933 290 K CB -0.057 32.325 32.500 -0.197 0.000 0.714 290 K HN 0.034 nan 8.250 nan 0.000 0.438 291 D N -1.505 118.614 120.400 -0.469 0.000 2.097 291 D HA -0.089 4.545 4.640 -0.010 0.000 0.197 291 D C 1.138 177.294 176.300 -0.240 0.000 0.984 291 D CA 2.219 55.935 54.000 -0.474 0.000 0.826 291 D CB 0.000 40.257 40.800 -0.905 0.000 0.973 291 D HN 0.460 nan 8.370 nan 0.000 0.460 292 G N -0.376 108.313 108.800 -0.186 0.000 2.212 292 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.266 292 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.266 292 G C 0.774 175.619 174.900 -0.093 0.000 0.978 292 G CA 0.557 45.595 45.100 -0.103 0.000 0.632 292 G HN 0.405 nan 8.290 nan 0.000 0.537 293 N N 0.454 119.091 118.700 -0.104 0.000 2.291 293 N HA 0.202 4.936 4.740 -0.010 0.000 0.244 293 N C -0.371 175.094 175.510 -0.075 0.000 1.216 293 N CA 0.477 53.480 53.050 -0.078 0.000 0.879 293 N CB 1.057 39.508 38.487 -0.061 0.000 1.167 293 N HN 0.323 nan 8.380 nan 0.000 0.515 294 T N 1.209 115.727 114.554 -0.059 0.000 2.824 294 T HA 0.364 4.708 4.350 -0.010 0.000 0.282 294 T C -0.540 174.169 174.700 0.014 0.000 0.993 294 T CA -0.484 61.604 62.100 -0.020 0.000 0.967 294 T CB 2.143 71.065 68.868 0.089 0.000 0.960 294 T HN -0.020 nan 8.240 nan 0.000 0.441 295 L N 4.978 126.196 121.223 -0.007 0.000 2.275 295 L HA 0.690 5.024 4.340 -0.010 0.000 0.288 295 L C -0.958 175.931 176.870 0.031 0.000 1.046 295 L CA -0.277 54.565 54.840 0.002 0.000 0.805 295 L CB 0.788 42.825 42.059 -0.036 0.000 1.193 295 L HN 0.426 nan 8.230 nan 0.000 0.426 296 V N 7.050 127.024 119.914 0.100 0.000 2.384 296 V HA 0.479 4.592 4.120 -0.010 0.000 0.287 296 V C 0.056 176.195 176.094 0.075 0.000 1.020 296 V CA -0.354 62.011 62.300 0.109 0.000 0.850 296 V CB 1.362 33.297 31.823 0.187 0.000 0.987 296 V HN 0.636 nan 8.190 nan 0.000 0.436 297 I N 5.059 125.595 120.570 -0.057 0.000 2.433 297 I HA 0.569 4.733 4.170 -0.010 0.000 0.292 297 I C -0.695 175.374 176.117 -0.081 0.000 1.001 297 I CA -0.779 60.418 61.300 -0.172 0.000 1.119 297 I CB 2.163 39.948 38.000 -0.358 0.000 1.289 297 I HN 0.265 nan 8.210 nan 0.000 0.438 298 V N 4.904 124.774 119.914 -0.074 0.000 2.487 298 V HA 0.687 4.801 4.120 -0.010 0.000 0.298 298 V C -0.142 176.031 176.094 0.131 0.000 1.028 298 V CA -0.223 62.112 62.300 0.058 0.000 0.860 298 V CB 1.859 33.693 31.823 0.019 0.000 0.991 298 V HN 0.877 nan 8.190 nan 0.000 0.427 299 T N 2.843 117.473 114.554 0.126 0.000 2.665 299 T HA 0.640 4.983 4.350 -0.010 0.000 0.303 299 T C -0.990 173.766 174.700 0.092 0.000 1.334 299 T CA -0.201 61.952 62.100 0.087 0.000 1.011 299 T CB 2.112 70.938 68.868 -0.069 0.000 1.573 299 T HN 0.643 nan 8.240 nan 0.000 0.492 300 S N 0.573 116.333 115.700 0.100 0.000 2.671 300 S HA 0.415 4.879 4.470 -0.010 0.000 0.299 300 S C 0.216 174.944 174.600 0.213 0.000 1.116 300 S CA -0.649 57.584 58.200 0.055 0.000 0.912 300 S CB 1.672 64.829 63.200 -0.071 0.000 1.130 300 S HN 0.879 nan 8.310 nan 0.000 0.501 301 D N -0.111 120.320 120.400 0.052 0.000 2.271 301 D HA 0.076 4.710 4.640 -0.010 0.000 0.206 301 D C 0.416 176.728 176.300 0.020 0.000 0.967 301 D CA 1.107 55.136 54.000 0.049 0.000 0.867 301 D CB -0.190 40.611 40.800 0.002 0.000 0.960 301 D HN 0.810 nan 8.370 nan 0.000 0.509 302 H N -3.659 115.388 119.070 -0.038 0.000 2.864 302 H HA 0.440 4.990 4.556 -0.011 0.000 0.265 302 H C -1.334 173.933 175.328 -0.102 0.000 1.452 302 H CA -1.075 54.928 56.048 -0.075 0.000 1.153 302 H CB 0.511 30.189 29.762 -0.139 0.000 1.792 302 H HN -0.132 nan 8.280 nan 0.000 0.472 303 E N 0.500 120.770 120.200 0.117 0.000 2.227 303 E HA 0.485 4.829 4.350 -0.010 0.000 0.268 303 E C -0.830 175.869 176.600 0.166 0.000 0.990 303 E CA -0.200 56.239 56.400 0.066 0.000 0.856 303 E CB 1.843 31.587 29.700 0.073 0.000 1.159 303 E HN 0.819 nan 8.360 nan 0.000 0.401 304 T N -0.618 113.983 114.554 0.079 0.000 2.952 304 T HA 0.555 4.898 4.350 -0.010 0.000 0.305 304 T C 0.603 175.377 174.700 0.123 0.000 1.064 304 T CA 0.281 62.429 62.100 0.080 0.000 1.008 304 T CB 1.326 70.161 68.868 -0.055 0.000 1.078 304 T HN 0.604 nan 8.240 nan 0.000 0.459 305 G N 1.702 110.595 108.800 0.156 0.000 2.217 305 G HA2 0.121 4.075 3.960 -0.010 0.000 0.246 305 G HA3 0.121 4.075 3.960 -0.010 0.000 0.246 305 G C 1.300 176.414 174.900 0.357 0.000 0.990 305 G CA 0.681 45.958 45.100 0.294 0.000 0.627 305 G HN 2.531 nan 8.290 nan 0.000 0.522 306 G N -0.398 108.541 108.800 0.233 0.000 2.273 306 G HA2 -0.054 3.900 3.960 -0.010 0.000 0.280 306 G HA3 -0.054 3.900 3.960 -0.010 0.000 0.280 306 G C 0.359 175.321 174.900 0.102 0.000 1.047 306 G CA 0.499 45.689 45.100 0.151 0.000 0.869 306 G HN 1.944 nan 8.290 nan 0.000 0.502 307 F N 1.708 121.631 119.950 -0.045 0.000 2.623 307 F HA 0.431 4.953 4.527 -0.009 0.000 0.383 307 F C 0.639 176.286 175.800 -0.254 0.000 1.077 307 F CA 1.284 59.084 58.000 -0.333 0.000 1.268 307 F CB 0.682 39.553 39.000 -0.216 0.000 1.053 307 F HN 0.101 nan 8.300 nan 0.000 0.571 308 T N 7.813 121.801 114.554 -0.943 0.000 2.921 308 T HA 0.338 4.682 4.350 -0.010 0.000 0.297 308 T C -0.146 174.082 174.700 -0.788 0.000 1.013 308 T CA -0.686 61.025 62.100 -0.648 0.000 0.990 308 T CB 1.261 69.909 68.868 -0.366 0.000 1.023 308 T HN 0.500 nan 8.240 nan 0.000 0.447 309 L N 2.754 123.643 121.223 -0.556 0.000 2.583 309 L HA 0.451 4.785 4.340 -0.010 0.000 0.239 309 L C 1.120 177.781 176.870 -0.349 0.000 1.347 309 L CA -0.517 54.061 54.840 -0.437 0.000 1.246 309 L CB -0.640 41.221 42.059 -0.331 0.000 1.496 309 L HN 0.716 nan 8.230 nan 0.000 0.413 310 A N 1.036 123.659 122.820 -0.328 0.000 2.346 310 A HA 0.648 4.961 4.320 -0.010 0.000 0.252 310 A C 0.721 178.164 177.584 -0.234 0.000 1.089 310 A CA -0.132 51.748 52.037 -0.261 0.000 0.797 310 A CB 0.461 19.338 19.000 -0.205 0.000 1.047 310 A HN 0.546 nan 8.150 nan 0.000 0.494 311 A N 0.835 123.512 122.820 -0.239 0.000 2.511 311 A HA 0.424 4.738 4.320 -0.010 0.000 0.242 311 A C 0.599 178.138 177.584 -0.075 0.000 1.069 311 A CA 0.009 51.945 52.037 -0.167 0.000 0.763 311 A CB -0.213 18.729 19.000 -0.096 0.000 1.001 311 A HN 0.847 nan 8.150 nan 0.000 0.498 312 K N 1.271 121.642 120.400 -0.048 0.000 2.485 312 K HA 0.087 4.401 4.320 -0.010 0.000 0.277 312 K C -0.278 176.283 176.600 -0.065 0.000 0.990 312 K CA 0.928 57.192 56.287 -0.039 0.000 0.994 312 K CB 0.199 32.688 32.500 -0.018 0.000 0.906 312 K HN 0.569 nan 8.250 nan 0.000 0.488 313 K N 3.158 123.506 120.400 -0.087 0.000 2.211 313 K HA 0.265 4.579 4.320 -0.010 0.000 0.275 313 K C -0.713 175.748 176.600 -0.231 0.000 1.024 313 K CA -0.718 55.479 56.287 -0.149 0.000 0.887 313 K CB 0.885 33.329 32.500 -0.093 0.000 1.084 313 K HN 0.538 nan 8.250 nan 0.000 0.463 314 N N 2.102 120.509 118.700 -0.489 0.000 2.466 314 N HA 0.310 5.044 4.740 -0.010 0.000 0.294 314 N C -1.099 174.149 175.510 -0.437 0.000 1.129 314 N CA -0.539 52.186 53.050 -0.541 0.000 0.931 314 N CB 1.324 39.308 38.487 -0.838 0.000 1.193 314 N HN 0.291 nan 8.380 nan 0.000 0.500 315 K N 0.882 121.193 120.400 -0.149 0.000 2.502 315 K HA 0.338 4.652 4.320 -0.010 0.000 0.254 315 K C -0.311 176.350 176.600 0.101 0.000 0.947 315 K CA -0.724 55.560 56.287 -0.005 0.000 0.834 315 K CB 1.570 34.068 32.500 -0.004 0.000 1.112 315 K HN 0.565 nan 8.250 nan 0.000 0.427 316 R N 1.574 122.184 120.500 0.183 0.000 2.549 316 R HA 0.233 4.567 4.340 -0.010 0.000 0.259 316 R C 0.753 177.105 176.300 0.087 0.000 1.095 316 R CA -0.699 55.496 56.100 0.157 0.000 1.148 316 R CB 0.521 30.920 30.300 0.165 0.000 1.181 316 R HN 0.655 nan 8.270 nan 0.000 0.571 317 E N 0.417 120.655 120.200 0.063 0.000 2.017 317 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 317 E C -0.406 176.217 176.600 0.037 0.000 0.997 317 E CA 1.575 58.000 56.400 0.042 0.000 0.804 317 E CB 0.110 29.829 29.700 0.031 0.000 0.757 317 E HN 0.711 nan 8.360 nan 0.000 0.448 318 D N -1.973 118.448 120.400 0.034 0.000 2.505 318 D HA 0.336 4.969 4.640 -0.010 0.000 0.250 318 D C 0.387 176.706 176.300 0.033 0.000 1.164 318 D CA -0.220 53.798 54.000 0.029 0.000 0.870 318 D CB 1.565 42.376 40.800 0.019 0.000 1.160 318 D HN 0.369 nan 8.370 nan 0.000 0.549 319 G N 1.509 110.334 108.800 0.042 0.000 2.672 319 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.197 319 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.197 319 G C 0.769 175.715 174.900 0.077 0.000 0.995 319 G CA 0.345 45.475 45.100 0.051 0.000 0.754 319 G HN 0.633 nan 8.290 nan 0.000 0.505 320 S N -0.307 115.439 115.700 0.077 0.000 4.157 320 S HA -0.311 4.153 4.470 -0.010 0.000 0.542 320 S C 0.444 175.104 174.600 0.100 0.000 1.864 320 S CA 2.063 60.307 58.200 0.072 0.000 4.245 320 S CB -0.822 62.407 63.200 0.049 0.000 0.266 320 S HN 1.089 nan 8.310 nan 0.000 0.457 321 E N 1.451 121.703 120.200 0.087 0.000 2.166 321 E HA 0.589 4.932 4.350 -0.010 0.000 0.275 321 E C -1.139 175.543 176.600 0.135 0.000 0.941 321 E CA -0.574 55.860 56.400 0.055 0.000 0.784 321 E CB 1.070 30.781 29.700 0.018 0.000 1.115 321 E HN 0.481 nan 8.360 nan 0.000 0.399 322 Y N -0.182 120.129 120.300 0.020 0.000 2.571 322 Y HA 0.547 5.092 4.550 -0.008 0.000 0.341 322 Y C -1.081 174.840 175.900 0.035 0.000 1.076 322 Y CA -1.219 56.892 58.100 0.019 0.000 1.029 322 Y CB 1.023 39.487 38.460 0.006 0.000 1.308 322 Y HN 0.165 nan 8.280 nan 0.000 0.461 323 S N 2.131 117.931 115.700 0.166 0.000 2.513 323 S HA 0.226 4.690 4.470 -0.010 0.000 0.276 323 S C -1.101 173.619 174.600 0.200 0.000 1.254 323 S CA -0.421 57.857 58.200 0.130 0.000 1.053 323 S CB 0.588 63.938 63.200 0.250 0.000 0.958 323 S HN 0.653 nan 8.310 nan 0.000 0.491 324 D N 1.287 121.761 120.400 0.124 0.000 2.453 324 D HA 0.238 4.872 4.640 -0.010 0.000 0.238 324 D C -0.233 176.219 176.300 0.254 0.000 1.088 324 D CA -0.610 53.496 54.000 0.177 0.000 0.854 324 D CB 0.266 41.102 40.800 0.060 0.000 1.076 324 D HN 0.412 nan 8.370 nan 0.000 0.533 325 Y N 1.651 121.967 120.300 0.026 0.000 2.616 325 Y HA -0.090 4.459 4.550 -0.002 0.000 0.296 325 Y C 2.495 178.395 175.900 -0.001 0.000 1.154 325 Y CA 1.104 59.205 58.100 0.002 0.000 1.325 325 Y CB -0.692 37.773 38.460 0.008 0.000 1.007 325 Y HN 0.484 nan 8.280 nan 0.000 0.542 326 T N -2.660 111.988 114.554 0.157 0.000 2.788 326 T HA -0.091 4.253 4.350 -0.010 0.000 0.268 326 T C 0.623 175.349 174.700 0.045 0.000 1.044 326 T CA 0.980 63.134 62.100 0.090 0.000 1.139 326 T CB 0.032 68.946 68.868 0.078 0.000 0.867 326 T HN 0.264 nan 8.240 nan 0.000 0.454 327 E N -0.299 119.917 120.200 0.027 0.000 2.378 327 E HA 0.668 5.012 4.350 -0.010 0.000 0.265 327 E C -1.126 175.447 176.600 -0.044 0.000 0.932 327 E CA -1.016 55.380 56.400 -0.006 0.000 0.795 327 E CB 2.252 31.964 29.700 0.020 0.000 1.296 327 E HN 0.201 nan 8.360 nan 0.000 0.438 328 I N 0.783 121.326 120.570 -0.045 0.000 2.377 328 I HA 0.400 4.563 4.170 -0.010 0.000 0.293 328 I C 0.084 176.227 176.117 0.045 0.000 0.987 328 I CA -0.396 60.873 61.300 -0.052 0.000 1.185 328 I CB 1.693 39.643 38.000 -0.084 0.000 1.341 328 I HN 0.496 nan 8.210 nan 0.000 0.455 329 G N 6.511 115.290 108.800 -0.035 0.000 2.744 329 G HA2 0.540 4.494 3.960 -0.010 0.000 0.309 329 G HA3 0.540 4.494 3.960 -0.010 0.000 0.309 329 G C -2.873 171.952 174.900 -0.126 0.000 1.328 329 G CA -1.266 43.813 45.100 -0.034 0.000 1.034 329 G HN 0.253 nan 8.290 nan 0.000 0.518 330 P HA 0.168 nan 4.420 nan 0.000 0.265 330 P C 0.421 177.509 177.300 -0.353 0.000 1.193 330 P CA 0.315 63.174 63.100 -0.402 0.000 0.765 330 P CB 0.968 32.471 31.700 -0.327 0.000 0.823 331 T N -0.179 114.067 114.554 -0.514 0.000 2.907 331 T HA 0.792 5.136 4.350 -0.010 0.000 0.290 331 T C -0.845 173.547 174.700 -0.513 0.000 1.066 331 T CA -0.655 61.260 62.100 -0.309 0.000 1.012 331 T CB 1.048 69.817 68.868 -0.165 0.000 1.184 331 T HN 0.069 nan 8.240 nan 0.000 0.522 332 F N -0.145 119.798 119.950 -0.011 0.000 2.613 332 F HA 0.614 5.136 4.527 -0.009 0.000 0.314 332 F C 1.116 176.929 175.800 0.023 0.000 1.075 332 F CA -0.828 57.193 58.000 0.035 0.000 0.945 332 F CB 2.688 41.736 39.000 0.081 0.000 1.310 332 F HN 0.794 nan 8.300 nan 0.000 0.467 333 S N -1.603 114.236 115.700 0.233 0.000 2.728 333 S HA 0.289 4.752 4.470 -0.010 0.000 0.257 333 S C -0.001 174.674 174.600 0.124 0.000 1.060 333 S CA 0.096 58.377 58.200 0.135 0.000 1.126 333 S CB 0.561 63.808 63.200 0.078 0.000 1.099 333 S HN 0.734 nan 8.310 nan 0.000 0.617 334 T N -0.571 114.075 114.554 0.155 0.000 2.853 334 T HA 0.586 4.930 4.350 -0.010 0.000 0.311 334 T C 0.500 175.265 174.700 0.108 0.000 1.307 334 T CA 0.142 62.309 62.100 0.112 0.000 1.019 334 T CB 1.281 70.209 68.868 0.099 0.000 1.264 334 T HN 0.176 nan 8.240 nan 0.000 0.497 335 G N 0.612 109.464 108.800 0.087 0.000 3.042 335 G HA2 0.508 4.462 3.960 -0.010 0.000 0.212 335 G HA3 0.508 4.462 3.960 -0.010 0.000 0.212 335 G C 0.613 175.634 174.900 0.202 0.000 1.166 335 G CA 0.335 45.498 45.100 0.105 0.000 0.767 335 G HN 0.967 nan 8.290 nan 0.000 0.546 336 G N -1.283 107.604 108.800 0.144 0.000 3.175 336 G HA2 0.540 4.494 3.960 -0.010 0.000 0.255 336 G HA3 0.540 4.494 3.960 -0.010 0.000 0.255 336 G C -0.852 174.142 174.900 0.157 0.000 1.352 336 G CA -0.939 44.253 45.100 0.153 0.000 1.037 336 G HN 0.351 nan 8.290 nan 0.000 0.556 337 H N -0.976 118.099 119.070 0.008 0.000 2.660 337 H HA 0.445 4.994 4.556 -0.011 0.000 0.374 337 H C 0.486 175.818 175.328 0.005 0.000 1.291 337 H CA 0.254 56.274 56.048 -0.047 0.000 1.437 337 H CB 1.154 30.763 29.762 -0.256 0.000 1.509 337 H HN 0.553 nan 8.280 nan 0.000 0.614 338 S N -0.306 115.497 115.700 0.173 0.000 2.627 338 S HA 0.568 5.032 4.470 -0.010 0.000 0.283 338 S C 0.026 174.684 174.600 0.097 0.000 1.127 338 S CA -0.548 57.719 58.200 0.112 0.000 0.863 338 S CB 1.937 65.195 63.200 0.098 0.000 1.121 338 S HN 0.744 nan 8.310 nan 0.000 0.479 339 A N 0.990 123.852 122.820 0.069 0.000 2.415 339 A HA 0.452 4.766 4.320 -0.010 0.000 0.248 339 A C 0.941 178.553 177.584 0.046 0.000 1.299 339 A CA 0.004 52.076 52.037 0.058 0.000 0.899 339 A CB -0.969 18.057 19.000 0.043 0.000 0.997 339 A HN 0.934 nan 8.150 nan 0.000 0.506 340 T N 0.606 115.188 114.554 0.047 0.000 2.932 340 T HA 0.332 4.676 4.350 -0.010 0.000 0.312 340 T C 0.410 175.124 174.700 0.022 0.000 1.071 340 T CA -0.131 61.987 62.100 0.029 0.000 1.128 340 T CB -0.190 68.694 68.868 0.027 0.000 0.984 340 T HN 0.314 nan 8.240 nan 0.000 0.549 341 L N 3.982 125.206 121.223 0.002 0.000 2.483 341 L HA 0.261 4.595 4.340 -0.010 0.000 0.275 341 L C 0.347 177.203 176.870 -0.022 0.000 1.220 341 L CA -0.442 54.387 54.840 -0.018 0.000 0.833 341 L CB 0.157 42.191 42.059 -0.042 0.000 1.102 341 L HN 0.518 nan 8.230 nan 0.000 0.490 342 I N 2.238 122.787 120.570 -0.035 0.000 2.465 342 I HA 0.367 4.531 4.170 -0.010 0.000 0.291 342 I C -2.268 173.791 176.117 -0.096 0.000 1.014 342 I CA -2.570 58.711 61.300 -0.032 0.000 1.093 342 I CB 1.680 39.693 38.000 0.021 0.000 1.267 342 I HN 0.227 nan 8.210 nan 0.000 0.431 343 P HA 0.179 nan 4.420 nan 0.000 0.271 343 P C -0.599 176.493 177.300 -0.347 0.000 1.216 343 P CA -0.109 62.803 63.100 -0.314 0.000 0.776 343 P CB 0.767 32.244 31.700 -0.372 0.000 0.881 344 V N 4.273 123.914 119.914 -0.455 0.000 2.495 344 V HA 0.462 4.576 4.120 -0.010 0.000 0.298 344 V C -0.367 175.401 176.094 -0.543 0.000 1.031 344 V CA -0.323 61.791 62.300 -0.310 0.000 0.871 344 V CB 0.922 32.707 31.823 -0.063 0.000 0.988 344 V HN 0.340 nan 8.190 nan 0.000 0.432 345 F N 2.565 122.367 119.950 -0.247 0.000 2.495 345 F HA 0.855 5.375 4.527 -0.011 0.000 0.327 345 F C 0.336 175.854 175.800 -0.470 0.000 1.103 345 F CA -0.594 57.097 58.000 -0.515 0.000 0.949 345 F CB 2.114 40.365 39.000 -1.250 0.000 1.142 345 F HN 0.572 nan 8.300 nan 0.000 0.457 346 A N 2.923 125.773 122.820 0.050 0.000 2.455 346 A HA 0.716 5.030 4.320 -0.010 0.000 0.300 346 A C -2.352 175.527 177.584 0.491 0.000 1.040 346 A CA -0.653 51.483 52.037 0.165 0.000 0.697 346 A CB 1.197 20.153 19.000 -0.074 0.000 1.265 346 A HN 0.761 nan 8.150 nan 0.000 0.407 347 Y N 1.479 121.977 120.300 0.331 0.000 2.442 347 Y HA 0.626 5.170 4.550 -0.011 0.000 0.344 347 Y C 0.357 176.291 175.900 0.056 0.000 0.976 347 Y CA 0.668 58.870 58.100 0.170 0.000 1.040 347 Y CB 1.866 40.323 38.460 -0.005 0.000 1.228 347 Y HN 2.090 nan 8.280 nan 0.000 0.451 348 G N 4.361 112.707 108.800 -0.757 0.000 2.422 348 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.607 348 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.607 348 G C -3.214 171.537 174.900 -0.248 0.000 1.270 348 G CA -1.188 43.615 45.100 -0.495 0.000 0.992 348 G HN 0.527 nan 8.290 nan 0.000 0.499 349 P HA 0.359 nan 4.420 nan 0.000 0.263 349 P C 1.054 178.323 177.300 -0.052 0.000 1.195 349 P CA 2.263 65.302 63.100 -0.101 0.000 0.762 349 P CB 0.585 32.233 31.700 -0.086 0.000 0.799 350 G N 2.938 111.722 108.800 -0.027 0.000 2.176 350 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.253 350 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.253 350 G C 1.281 176.269 174.900 0.147 0.000 0.979 350 G CA 0.540 45.659 45.100 0.032 0.000 0.641 350 G HN 0.562 nan 8.290 nan 0.000 0.530 351 S N 0.145 115.908 115.700 0.104 0.000 2.442 351 S HA -0.033 4.431 4.470 -0.010 0.000 0.236 351 S C 1.690 176.444 174.600 0.256 0.000 1.007 351 S CA 1.831 60.146 58.200 0.191 0.000 0.965 351 S CB -0.133 63.107 63.200 0.066 0.000 0.773 351 S HN 0.493 nan 8.310 nan 0.000 0.504 352 E N 1.427 121.704 120.200 0.128 0.000 2.268 352 E HA -0.044 4.300 4.350 -0.010 0.000 0.195 352 E C 1.838 178.473 176.600 0.058 0.000 0.995 352 E CA 0.983 57.436 56.400 0.088 0.000 0.836 352 E CB -0.345 29.373 29.700 0.030 0.000 0.763 352 E HN 0.665 nan 8.360 nan 0.000 0.491 353 E N -0.360 119.848 120.200 0.014 0.000 2.265 353 E HA -0.130 4.214 4.350 -0.010 0.000 0.196 353 E C 0.394 176.765 176.600 -0.381 0.000 0.996 353 E CA 0.791 57.050 56.400 -0.235 0.000 0.832 353 E CB -0.136 29.314 29.700 -0.416 0.000 0.756 353 E HN 0.295 nan 8.360 nan 0.000 0.491 354 F N 0.349 120.281 119.950 -0.029 0.000 2.660 354 F HA 0.239 4.759 4.527 -0.011 0.000 0.302 354 F C 1.037 176.943 175.800 0.176 0.000 1.103 354 F CA -0.375 57.644 58.000 0.033 0.000 1.340 354 F CB -0.314 38.732 39.000 0.076 0.000 1.048 354 F HN 0.002 nan 8.300 nan 0.000 0.551 355 I N -2.048 118.654 120.570 0.219 0.000 3.432 355 I HA 0.808 4.972 4.170 -0.010 0.000 0.291 355 I C 1.112 177.374 176.117 0.241 0.000 1.127 355 I CA -0.305 61.113 61.300 0.198 0.000 0.962 355 I CB -0.056 38.013 38.000 0.114 0.000 1.550 355 I HN 0.234 nan 8.210 nan 0.000 0.736 356 G N 1.604 110.499 108.800 0.157 0.000 2.698 356 G HA2 -0.173 3.780 3.960 -0.010 0.000 0.233 356 G HA3 -0.173 3.780 3.960 -0.010 0.000 0.233 356 G C -0.808 174.186 174.900 0.158 0.000 1.352 356 G CA -0.081 45.110 45.100 0.151 0.000 0.879 356 G HN 0.858 nan 8.290 nan 0.000 0.567 357 I N 0.965 121.621 120.570 0.143 0.000 2.465 357 I HA 0.696 4.859 4.170 -0.010 0.000 0.291 357 I C -0.002 176.187 176.117 0.121 0.000 1.014 357 I CA -0.805 60.488 61.300 -0.012 0.000 1.093 357 I CB 1.877 39.865 38.000 -0.019 0.000 1.267 357 I HN 0.814 nan 8.210 nan 0.000 0.431 358 Y N 2.664 122.985 120.300 0.036 0.000 2.725 358 Y HA 0.512 5.056 4.550 -0.010 0.000 0.333 358 Y C -0.865 175.079 175.900 0.073 0.000 1.242 358 Y CA -1.424 56.703 58.100 0.047 0.000 1.059 358 Y CB 0.505 38.991 38.460 0.043 0.000 1.306 358 Y HN 0.293 nan 8.280 nan 0.000 0.454 359 E N 1.825 122.188 120.200 0.272 0.000 2.383 359 E HA 0.028 4.372 4.350 -0.010 0.000 0.264 359 E C 0.547 177.326 176.600 0.300 0.000 1.050 359 E CA 0.172 56.692 56.400 0.200 0.000 0.896 359 E CB 0.807 30.606 29.700 0.165 0.000 0.982 359 E HN 0.833 nan 8.360 nan 0.000 0.424 360 N N 3.262 122.104 118.700 0.237 0.000 2.132 360 N HA -0.284 4.450 4.740 -0.010 0.000 0.191 360 N C 0.839 176.618 175.510 0.449 0.000 1.015 360 N CA 1.737 55.009 53.050 0.370 0.000 0.864 360 N CB -0.608 38.021 38.487 0.237 0.000 1.006 360 N HN 0.528 nan 8.380 nan 0.000 0.430 361 N N 0.412 119.292 118.700 0.301 0.000 2.520 361 N HA -0.132 4.602 4.740 -0.010 0.000 0.185 361 N C 0.639 176.402 175.510 0.422 0.000 1.068 361 N CA 0.708 53.939 53.050 0.302 0.000 0.911 361 N CB -0.153 38.443 38.487 0.181 0.000 0.961 361 N HN 0.277 nan 8.380 nan 0.000 0.446 362 E N 0.834 121.289 120.200 0.426 0.000 2.347 362 E HA 0.007 4.351 4.350 -0.010 0.000 0.196 362 E C 1.926 178.704 176.600 0.297 0.000 1.008 362 E CA -0.047 56.573 56.400 0.367 0.000 0.852 362 E CB -0.034 29.788 29.700 0.203 0.000 0.783 362 E HN 0.390 nan 8.360 nan 0.000 0.505 363 I N 0.731 121.562 120.570 0.434 0.000 2.194 363 I HA -0.286 3.878 4.170 -0.010 0.000 0.246 363 I C 2.287 178.613 176.117 0.348 0.000 1.093 363 I CA 1.173 62.725 61.300 0.420 0.000 1.355 363 I CB -1.026 37.204 38.000 0.383 0.000 1.046 363 I HN 0.083 nan 8.210 nan 0.000 0.413 364 F N 1.861 121.921 119.950 0.183 0.000 2.075 364 F HA -0.262 4.259 4.527 -0.011 0.000 0.297 364 F C 2.857 178.609 175.800 -0.080 0.000 1.113 364 F CA 1.878 59.892 58.000 0.022 0.000 1.218 364 F CB -0.495 38.421 39.000 -0.141 0.000 0.984 364 F HN 0.161 nan 8.300 nan 0.000 0.472 365 H N 0.468 119.705 119.070 0.278 0.000 2.423 365 H HA -0.070 4.480 4.556 -0.011 0.000 0.297 365 H C 2.070 177.325 175.328 -0.122 0.000 1.075 365 H CA 1.549 57.648 56.048 0.086 0.000 1.342 365 H CB -0.270 29.582 29.762 0.151 0.000 1.395 365 H HN 0.394 nan 8.280 nan 0.000 0.530 366 K N 0.366 120.721 120.400 -0.074 0.000 2.103 366 K HA -0.028 4.286 4.320 -0.010 0.000 0.204 366 K C 2.301 178.775 176.600 -0.209 0.000 1.052 366 K CA 0.731 56.820 56.287 -0.329 0.000 0.945 366 K CB 0.132 32.150 32.500 -0.804 0.000 0.722 366 K HN 0.145 nan 8.250 nan 0.000 0.443 367 I N 0.879 121.435 120.570 -0.024 0.000 2.179 367 I HA -0.274 3.890 4.170 -0.010 0.000 0.242 367 I C 2.249 178.193 176.117 -0.288 0.000 1.088 367 I CA 0.677 61.964 61.300 -0.023 0.000 1.357 367 I CB -0.168 37.847 38.000 0.025 0.000 1.051 367 I HN 0.097 nan 8.210 nan 0.000 0.409 368 L N 1.234 122.244 121.223 -0.355 0.000 2.012 368 L HA -0.251 4.082 4.340 -0.010 0.000 0.210 368 L C 2.482 179.210 176.870 -0.237 0.000 1.073 368 L CA 1.924 56.569 54.840 -0.326 0.000 0.748 368 L CB -0.821 41.026 42.059 -0.353 0.000 0.891 368 L HN 0.148 nan 8.230 nan 0.000 0.431 369 K N -0.868 119.421 120.400 -0.185 0.000 2.032 369 K HA -0.167 4.147 4.320 -0.010 0.000 0.209 369 K C 1.957 178.450 176.600 -0.178 0.000 1.048 369 K CA 2.220 58.416 56.287 -0.152 0.000 0.927 369 K CB -0.218 32.194 32.500 -0.148 0.000 0.712 369 K HN 0.383 nan 8.250 nan 0.000 0.441 370 V N -0.668 119.125 119.914 -0.201 0.000 2.548 370 V HA -0.123 3.991 4.120 -0.010 0.000 0.249 370 V C 2.181 178.127 176.094 -0.247 0.000 1.055 370 V CA 1.982 64.178 62.300 -0.173 0.000 1.065 370 V CB -1.080 30.692 31.823 -0.086 0.000 0.681 370 V HN 0.520 nan 8.190 nan 0.000 0.462 371 T N -2.650 111.644 114.554 -0.435 0.000 3.023 371 T HA 0.014 4.358 4.350 -0.010 0.000 0.266 371 T C 1.192 175.603 174.700 -0.481 0.000 1.093 371 T CA 0.834 62.520 62.100 -0.692 0.000 1.129 371 T CB -0.517 67.320 68.868 -1.719 0.000 0.899 371 T HN 0.642 nan 8.240 nan 0.000 0.491 372 K N -0.293 119.930 120.400 -0.296 0.000 3.209 372 K HA -0.120 4.194 4.320 -0.010 0.000 0.289 372 K C -0.611 176.024 176.600 0.059 0.000 1.191 372 K CA 0.512 56.742 56.287 -0.094 0.000 0.851 372 K CB -1.930 30.539 32.500 -0.051 0.000 1.242 372 K HN 0.454 nan 8.250 nan 0.000 0.480 373 W N 2.005 123.289 121.300 -0.026 0.000 2.170 373 W HA 0.082 4.736 4.660 -0.010 0.000 0.342 373 W C 0.861 177.372 176.519 -0.014 0.000 1.294 373 W CA -0.538 56.794 57.345 -0.021 0.000 1.246 373 W CB -0.359 29.079 29.460 -0.036 0.000 1.156 373 W HN 0.060 nan 8.180 nan 0.000 0.572 374 N N 2.362 121.197 118.700 0.225 0.000 2.468 374 N HA 0.038 4.771 4.740 -0.010 0.000 0.265 374 N C 0.476 176.063 175.510 0.129 0.000 1.199 374 N CA -0.177 52.952 53.050 0.132 0.000 0.928 374 N CB 0.627 39.164 38.487 0.085 0.000 1.059 374 N HN 0.325 nan 8.380 nan 0.000 0.467 375 Q N 0.000 119.871 119.800 0.118 0.000 2.315 375 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 375 Q CA 0.000 55.880 55.803 0.129 0.000 1.022 375 Q CB 0.000 28.822 28.738 0.140 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481