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 1yc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXXQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.402 55.300 0.169 0.000 0.988 1 M CB 0.000 32.793 32.600 0.322 0.000 1.302 2 K N 1.453 121.975 120.400 0.203 0.000 2.316 2 K HA 0.325 4.648 4.320 0.004 0.000 0.289 2 K C 0.206 176.974 176.600 0.280 0.000 1.070 2 K CA -0.093 56.299 56.287 0.176 0.000 0.928 2 K CB 0.669 33.240 32.500 0.118 0.000 1.039 2 K HN 0.530 nan 8.250 nan 0.000 0.480 3 M N 3.092 122.802 119.600 0.183 0.000 2.492 3 M HA -0.038 4.444 4.480 0.004 0.000 0.255 3 M C 1.602 178.032 176.300 0.216 0.000 1.139 3 M CA 0.768 56.181 55.300 0.188 0.000 1.096 3 M CB -0.439 32.182 32.600 0.035 0.000 1.360 3 M HN 0.640 nan 8.290 nan 0.000 0.480 4 K N 1.428 121.917 120.400 0.149 0.000 2.059 4 K HA -0.237 4.086 4.320 0.004 0.000 0.212 4 K C 1.491 178.166 176.600 0.124 0.000 1.050 4 K CA 2.095 58.446 56.287 0.106 0.000 0.927 4 K CB 0.171 32.715 32.500 0.074 0.000 0.714 4 K HN 0.146 nan 8.250 nan 0.000 0.447 5 E N -0.049 120.253 120.200 0.170 0.000 2.106 5 E HA -0.153 4.199 4.350 0.004 0.000 0.192 5 E C 1.600 178.323 176.600 0.204 0.000 0.984 5 E CA 1.179 57.675 56.400 0.159 0.000 0.806 5 E CB -0.336 29.457 29.700 0.155 0.000 0.750 5 E HN 0.381 nan 8.360 nan 0.000 0.458 6 F N 0.848 120.916 119.950 0.196 0.000 2.113 6 F HA -0.105 4.391 4.527 -0.052 0.000 0.297 6 F C 1.698 177.551 175.800 0.089 0.000 1.103 6 F CA 1.271 59.382 58.000 0.185 0.000 1.248 6 F CB -0.211 38.917 39.000 0.213 0.000 0.999 6 F HN -0.054 nan 8.300 nan 0.000 0.475 7 L N 0.017 121.204 121.223 -0.060 0.000 2.083 7 L HA -0.225 4.118 4.340 0.004 0.000 0.209 7 L C 2.168 178.928 176.870 -0.184 0.000 1.083 7 L CA 1.416 56.148 54.840 -0.180 0.000 0.752 7 L CB -0.874 41.176 42.059 -0.014 0.000 0.899 7 L HN 0.102 nan 8.230 nan 0.000 0.433 8 D N 0.148 120.494 120.400 -0.091 0.000 2.097 8 D HA -0.149 4.493 4.640 0.004 0.000 0.195 8 D C 2.417 178.653 176.300 -0.107 0.000 0.989 8 D CA 1.143 55.101 54.000 -0.070 0.000 0.827 8 D CB -0.202 40.586 40.800 -0.020 0.000 0.966 8 D HN 0.240 nan 8.370 nan 0.000 0.456 9 L N 0.130 121.276 121.223 -0.129 0.000 2.042 9 L HA -0.174 4.169 4.340 0.004 0.000 0.210 9 L C 2.462 179.209 176.870 -0.205 0.000 1.076 9 L CA 0.578 55.339 54.840 -0.131 0.000 0.749 9 L CB -0.366 41.643 42.059 -0.084 0.000 0.893 9 L HN 0.085 nan 8.230 nan 0.000 0.432 10 L N 0.030 121.020 121.223 -0.389 0.000 2.046 10 L HA -0.183 4.159 4.340 0.004 0.000 0.208 10 L C 2.226 178.978 176.870 -0.196 0.000 1.077 10 L CA 1.795 56.414 54.840 -0.369 0.000 0.747 10 L CB -0.635 41.051 42.059 -0.621 0.000 0.896 10 L HN 0.250 nan 8.230 nan 0.000 0.432 11 N N -0.268 118.331 118.700 -0.169 0.000 2.409 11 N HA -0.118 4.625 4.740 0.004 0.000 0.179 11 N C 1.450 176.915 175.510 -0.074 0.000 1.032 11 N CA 1.090 54.080 53.050 -0.101 0.000 0.898 11 N CB 0.010 38.448 38.487 -0.082 0.000 0.971 11 N HN 0.575 nan 8.380 nan 0.000 0.441 12 E N 0.027 120.181 120.200 -0.076 0.000 2.474 12 E HA 0.062 4.414 4.350 0.004 0.000 0.194 12 E C 0.154 176.726 176.600 -0.047 0.000 1.041 12 E CA -0.142 56.226 56.400 -0.052 0.000 0.874 12 E CB 0.365 30.038 29.700 -0.044 0.000 0.914 12 E HN -0.012 nan 8.360 nan 0.000 0.498 13 S N 0.917 116.582 115.700 -0.058 0.000 2.528 13 S HA 0.077 4.549 4.470 0.004 0.000 0.277 13 S C 1.020 175.599 174.600 -0.035 0.000 1.297 13 S CA -0.432 57.741 58.200 -0.045 0.000 1.052 13 S CB 1.135 64.303 63.200 -0.053 0.000 0.917 13 S HN 0.218 nan 8.310 nan 0.000 0.492 14 R N 3.795 124.279 120.500 -0.027 0.000 2.081 14 R HA 0.164 4.506 4.340 0.004 0.000 0.235 14 R C 0.131 176.418 176.300 -0.021 0.000 1.131 14 R CA 1.126 57.213 56.100 -0.022 0.000 0.960 14 R CB -0.031 30.259 30.300 -0.018 0.000 0.856 14 R HN 0.673 nan 8.270 nan 0.000 0.436 15 L N 0.899 122.109 121.223 -0.021 0.000 2.562 15 L HA 0.343 4.685 4.340 0.004 0.000 0.266 15 L C -1.700 175.158 176.870 -0.020 0.000 0.949 15 L CA -0.477 54.351 54.840 -0.020 0.000 0.879 15 L CB 2.477 44.525 42.059 -0.018 0.000 1.278 15 L HN 0.006 nan 8.230 nan 0.000 0.404 16 T N 4.043 118.585 114.554 -0.019 0.000 2.807 16 T HA 0.613 4.966 4.350 0.004 0.000 0.279 16 T C -0.537 174.155 174.700 -0.014 0.000 0.993 16 T CA -0.412 61.680 62.100 -0.014 0.000 0.970 16 T CB 1.738 70.599 68.868 -0.012 0.000 0.950 16 T HN 0.443 nan 8.240 nan 0.000 0.441 17 V N 0.978 120.883 119.914 -0.016 0.000 2.815 17 V HA 0.988 5.110 4.120 0.004 0.000 0.314 17 V C -0.083 175.997 176.094 -0.024 0.000 1.064 17 V CA -0.980 61.303 62.300 -0.028 0.000 0.952 17 V CB 1.747 33.545 31.823 -0.042 0.000 1.020 17 V HN 0.951 nan 8.190 nan 0.000 0.439 18 T N 1.494 116.023 114.554 -0.043 0.000 2.863 18 T HA 0.770 5.123 4.350 0.004 0.000 0.285 18 T C -0.975 173.677 174.700 -0.081 0.000 1.009 18 T CA -0.595 61.478 62.100 -0.045 0.000 0.989 18 T CB 1.635 70.484 68.868 -0.032 0.000 1.004 18 T HN 1.178 nan 8.240 nan 0.000 0.455 19 L N 3.016 124.193 121.223 -0.078 0.000 2.349 19 L HA 0.734 5.076 4.340 0.004 0.000 0.278 19 L C -0.043 176.786 176.870 -0.069 0.000 0.996 19 L CA -0.053 54.731 54.840 -0.093 0.000 0.825 19 L CB 1.754 43.748 42.059 -0.107 0.000 1.243 19 L HN 1.125 nan 8.230 nan 0.000 0.412 20 T N 1.464 115.990 114.554 -0.046 0.000 2.912 20 T HA 0.966 5.318 4.350 0.004 0.000 0.288 20 T C -0.022 174.692 174.700 0.022 0.000 1.030 20 T CA -0.153 61.960 62.100 0.021 0.000 1.020 20 T CB 1.780 70.750 68.868 0.171 0.000 1.056 20 T HN 0.830 nan 8.240 nan 0.000 0.480 21 G N -0.227 108.585 108.800 0.020 0.000 3.222 21 G HA2 0.628 4.591 3.960 0.004 0.000 0.263 21 G HA3 0.628 4.591 3.960 0.004 0.000 0.263 21 G C 0.928 175.841 174.900 0.021 0.000 1.312 21 G CA -0.381 44.732 45.100 0.021 0.000 0.934 21 G HN 1.001 nan 8.290 nan 0.000 0.577 22 A N -0.856 121.972 122.820 0.014 0.000 2.019 22 A HA 0.138 4.461 4.320 0.004 0.000 0.219 22 A C 2.401 179.974 177.584 -0.019 0.000 1.164 22 A CA 2.377 54.413 52.037 -0.001 0.000 0.644 22 A CB -0.879 18.111 19.000 -0.016 0.000 0.805 22 A HN 1.277 nan 8.150 nan 0.000 0.449 23 G N -0.585 108.200 108.800 -0.025 0.000 2.509 23 G HA2 -0.087 3.876 3.960 0.004 0.000 0.218 23 G HA3 -0.087 3.876 3.960 0.004 0.000 0.218 23 G C 1.374 176.239 174.900 -0.059 0.000 1.124 23 G CA 0.821 45.897 45.100 -0.040 0.000 0.776 23 G HN 0.543 nan 8.290 nan 0.000 0.547 24 I N -0.105 120.425 120.570 -0.067 0.000 2.928 24 I HA 0.011 4.183 4.170 0.004 0.000 0.266 24 I C 1.975 178.002 176.117 -0.151 0.000 1.234 24 I CA 0.742 61.949 61.300 -0.154 0.000 1.483 24 I CB 0.378 38.261 38.000 -0.195 0.000 1.097 24 I HN 0.075 nan 8.210 nan 0.000 0.455 25 S N -0.870 114.823 115.700 -0.011 0.000 2.520 25 S HA -0.018 4.454 4.470 0.004 0.000 0.219 25 S C 1.743 176.357 174.600 0.022 0.000 1.028 25 S CA 0.721 58.969 58.200 0.080 0.000 0.921 25 S CB 0.181 63.441 63.200 0.100 0.000 0.844 25 S HN 0.594 nan 8.310 nan 0.000 0.495 26 T N 1.483 116.025 114.554 -0.021 0.000 2.803 26 T HA -0.056 4.297 4.350 0.004 0.000 0.269 26 T C -0.944 173.743 174.700 -0.021 0.000 1.052 26 T CA 1.252 63.328 62.100 -0.039 0.000 1.136 26 T CB -1.912 66.923 68.868 -0.055 0.000 0.864 26 T HN 0.261 nan 8.240 nan 0.000 0.467 27 P HA 0.114 nan 4.420 nan 0.000 0.222 27 P C 1.333 178.641 177.300 0.015 0.000 1.147 27 P CA 0.721 63.819 63.100 -0.004 0.000 0.790 27 P CB -0.144 31.548 31.700 -0.013 0.000 0.780 28 S N -1.617 114.105 115.700 0.036 0.000 2.593 28 S HA 0.282 4.754 4.470 0.004 0.000 0.217 28 S C 1.542 176.153 174.600 0.019 0.000 0.966 28 S CA 0.698 58.923 58.200 0.042 0.000 0.914 28 S CB -0.608 62.636 63.200 0.072 0.000 0.776 28 S HN 0.331 nan 8.310 nan 0.000 0.523 29 G N 1.449 110.252 108.800 0.005 0.000 2.159 29 G HA2 -0.206 3.757 3.960 0.004 0.000 0.227 29 G HA3 -0.206 3.757 3.960 0.004 0.000 0.227 29 G C -0.007 174.884 174.900 -0.015 0.000 0.986 29 G CA -0.417 44.680 45.100 -0.005 0.000 0.651 29 G HN 0.499 nan 8.290 nan 0.000 0.523 30 I N 2.156 122.712 120.570 -0.023 0.000 2.304 30 I HA 0.291 4.463 4.170 0.004 0.000 0.291 30 I C -1.914 174.101 176.117 -0.170 0.000 1.018 30 I CA -2.264 59.007 61.300 -0.049 0.000 1.260 30 I CB 1.402 39.404 38.000 0.004 0.000 1.390 30 I HN -0.137 nan 8.210 nan 0.000 0.475 31 P HA -0.027 nan 4.420 nan 0.000 0.269 31 P C -0.645 176.275 177.300 -0.632 0.000 1.215 31 P CA -0.212 62.580 63.100 -0.514 0.000 0.780 31 P CB 0.482 31.751 31.700 -0.718 0.000 0.898 32 D N 2.407 122.589 120.400 -0.364 0.000 2.344 32 D HA 0.120 4.762 4.640 0.004 0.000 0.253 32 D C -0.398 175.778 176.300 -0.206 0.000 1.255 32 D CA 0.022 53.888 54.000 -0.223 0.000 0.894 32 D CB -0.406 40.337 40.800 -0.095 0.000 1.067 32 D HN 0.106 nan 8.370 nan 0.000 0.492 46 N N 0.909 119.319 118.700 -0.484 0.000 2.322 46 N HA 0.141 4.883 4.740 0.004 0.000 0.216 46 N C 1.144 176.366 175.510 -0.480 0.000 1.144 46 N CA 0.800 53.596 53.050 -0.424 0.000 0.830 46 N CB 1.613 39.868 38.487 -0.386 0.000 1.034 46 N HN 0.317 nan 8.380 nan 0.000 0.484 47 V N -0.189 119.391 119.914 -0.558 0.000 2.720 47 V HA -0.112 4.011 4.120 0.004 0.000 0.256 47 V C 0.791 176.790 176.094 -0.159 0.000 1.082 47 V CA 1.470 63.490 62.300 -0.467 0.000 1.101 47 V CB -0.495 30.785 31.823 -0.905 0.000 0.693 47 V HN 0.129 nan 8.190 nan 0.000 0.479 48 F N -0.194 119.807 119.950 0.084 0.000 2.660 48 F HA 0.334 4.864 4.527 0.006 0.000 0.302 48 F C 0.555 176.659 175.800 0.506 0.000 1.103 48 F CA -0.798 57.362 58.000 0.266 0.000 1.340 48 F CB 0.014 39.122 39.000 0.180 0.000 1.048 48 F HN 0.162 nan 8.300 nan 0.000 0.551 49 D N 0.269 120.972 120.400 0.505 0.000 2.256 49 D HA 0.077 4.720 4.640 0.004 0.000 0.250 49 D C 1.489 177.998 176.300 0.348 0.000 1.093 49 D CA -0.080 54.173 54.000 0.422 0.000 0.882 49 D CB 1.585 42.531 40.800 0.244 0.000 1.185 49 D HN -0.004 nan 8.370 nan 0.000 0.437 50 I N 2.470 123.178 120.570 0.230 0.000 2.286 50 I HA -0.254 3.919 4.170 0.004 0.000 0.248 50 I C 1.644 177.741 176.117 -0.034 0.000 1.115 50 I CA 1.525 62.774 61.300 -0.086 0.000 1.392 50 I CB -0.142 37.852 38.000 -0.010 0.000 1.065 50 I HN 0.368 nan 8.210 nan 0.000 0.418 51 D N -0.440 120.035 120.400 0.124 0.000 2.144 51 D HA -0.298 4.345 4.640 0.004 0.000 0.200 51 D C 2.155 178.515 176.300 0.100 0.000 0.978 51 D CA 1.351 55.432 54.000 0.136 0.000 0.833 51 D CB -1.295 39.584 40.800 0.130 0.000 0.961 51 D HN 0.413 nan 8.370 nan 0.000 0.470 52 F N 0.288 120.251 119.950 0.022 0.000 2.134 52 F HA -0.066 4.463 4.527 0.004 0.000 0.299 52 F C 2.089 177.863 175.800 -0.042 0.000 1.097 52 F CA 0.921 58.947 58.000 0.044 0.000 1.264 52 F CB -0.371 38.689 39.000 0.100 0.000 1.001 52 F HN -0.071 nan 8.300 nan 0.000 0.479 53 F N -0.138 119.685 119.950 -0.211 0.000 2.095 53 F HA -0.272 4.258 4.527 0.005 0.000 0.298 53 F C 1.913 177.412 175.800 -0.501 0.000 1.104 53 F CA 1.850 59.526 58.000 -0.541 0.000 1.232 53 F CB -1.019 37.218 39.000 -1.271 0.000 0.987 53 F HN -0.010 nan 8.300 nan 0.000 0.475 54 Y N -0.115 119.947 120.300 -0.397 0.000 2.314 54 Y HA -0.083 4.469 4.550 0.005 0.000 0.293 54 Y C 2.795 178.419 175.900 -0.459 0.000 1.129 54 Y CA 1.229 59.073 58.100 -0.426 0.000 1.201 54 Y CB -1.173 37.171 38.460 -0.193 0.000 0.999 54 Y HN 0.039 nan 8.280 nan 0.000 0.541 55 S N -1.547 113.931 115.700 -0.371 0.000 2.387 55 S HA -0.074 4.399 4.470 0.004 0.000 0.226 55 S C 0.384 174.425 174.600 -0.931 0.000 1.026 55 S CA 1.011 58.816 58.200 -0.659 0.000 0.972 55 S CB -0.124 62.600 63.200 -0.794 0.000 0.814 55 S HN 0.458 nan 8.310 nan 0.000 0.477 56 H N -0.306 118.432 119.070 -0.553 0.000 2.616 56 H HA 0.245 4.803 4.556 0.004 0.000 0.229 56 H C -2.241 172.792 175.328 -0.493 0.000 1.418 56 H CA -1.535 54.174 56.048 -0.566 0.000 1.248 56 H CB 0.384 29.611 29.762 -0.891 0.000 1.822 56 H HN 0.273 nan 8.280 nan 0.000 0.522 57 P HA -0.184 nan 4.420 nan 0.000 0.218 57 P C 1.557 178.891 177.300 0.055 0.000 1.149 57 P CA 1.200 64.043 63.100 -0.428 0.000 0.817 57 P CB 0.477 31.856 31.700 -0.535 0.000 0.785 58 E N 0.662 120.902 120.200 0.065 0.000 2.204 58 E HA -0.201 4.152 4.350 0.004 0.000 0.195 58 E C 1.498 178.189 176.600 0.153 0.000 0.990 58 E CA 1.217 57.709 56.400 0.155 0.000 0.821 58 E CB -0.736 29.009 29.700 0.076 0.000 0.750 58 E HN 0.203 nan 8.360 nan 0.000 0.477 59 E N 0.374 120.634 120.200 0.100 0.000 2.112 59 E HA -0.055 4.298 4.350 0.004 0.000 0.190 59 E C 1.828 178.560 176.600 0.221 0.000 0.979 59 E CA 0.481 56.968 56.400 0.146 0.000 0.814 59 E CB -0.624 29.168 29.700 0.154 0.000 0.762 59 E HN 0.344 nan 8.360 nan 0.000 0.460 60 F N 0.790 120.802 119.950 0.103 0.000 2.095 60 F HA -0.275 4.254 4.527 0.004 0.000 0.298 60 F C 1.970 177.771 175.800 0.002 0.000 1.104 60 F CA 1.464 59.510 58.000 0.076 0.000 1.232 60 F CB -0.370 38.669 39.000 0.066 0.000 0.987 60 F HN -0.022 nan 8.300 nan 0.000 0.475 61 Y N 0.167 120.565 120.300 0.163 0.000 2.373 61 Y HA -0.075 4.477 4.550 0.004 0.000 0.293 61 Y C 2.700 178.542 175.900 -0.096 0.000 1.129 61 Y CA 1.442 59.556 58.100 0.024 0.000 1.226 61 Y CB -0.772 37.811 38.460 0.205 0.000 1.000 61 Y HN 0.044 nan 8.280 nan 0.000 0.549 62 R N -0.246 120.309 120.500 0.093 0.000 2.073 62 R HA -0.214 4.128 4.340 0.004 0.000 0.234 62 R C 2.225 178.484 176.300 -0.069 0.000 1.134 62 R CA 1.793 57.913 56.100 0.032 0.000 0.952 62 R CB -0.738 29.600 30.300 0.064 0.000 0.850 62 R HN 0.372 nan 8.270 nan 0.000 0.433 63 F N 1.290 121.084 119.950 -0.259 0.000 2.134 63 F HA -0.127 4.402 4.527 0.003 0.000 0.299 63 F C 2.070 177.548 175.800 -0.537 0.000 1.097 63 F CA 1.471 59.242 58.000 -0.381 0.000 1.264 63 F CB -0.592 38.127 39.000 -0.469 0.000 1.001 63 F HN 0.100 nan 8.300 nan 0.000 0.479 64 A N 0.735 122.987 122.820 -0.946 0.000 1.948 64 A HA -0.263 4.060 4.320 0.004 0.000 0.220 64 A C 2.258 179.138 177.584 -1.172 0.000 1.177 64 A CA 2.079 53.346 52.037 -1.283 0.000 0.636 64 A CB -0.825 17.420 19.000 -1.258 0.000 0.815 64 A HN 0.534 nan 8.150 nan 0.000 0.449 65 K N -0.300 119.721 120.400 -0.631 0.000 2.103 65 K HA -0.212 4.111 4.320 0.004 0.000 0.207 65 K C 1.922 178.392 176.600 -0.217 0.000 1.048 65 K CA 1.747 57.912 56.287 -0.204 0.000 0.930 65 K CB -0.153 32.334 32.500 -0.020 0.000 0.716 65 K HN 0.910 nan 8.250 nan 0.000 0.444 66 E N -1.121 118.863 120.200 -0.360 0.000 2.340 66 E HA 0.020 4.372 4.350 0.004 0.000 0.198 66 E C 1.827 178.227 176.600 -0.333 0.000 0.961 66 E CA 0.693 56.938 56.400 -0.257 0.000 0.905 66 E CB 0.320 29.926 29.700 -0.157 0.000 0.884 66 E HN 0.221 nan 8.360 nan 0.000 0.491 67 G N 0.623 108.956 108.800 -0.778 0.000 2.781 67 G HA2 0.154 4.117 3.960 0.004 0.000 0.208 67 G HA3 0.154 4.117 3.960 0.004 0.000 0.208 67 G C 1.405 176.021 174.900 -0.474 0.000 1.099 67 G CA -0.097 44.575 45.100 -0.714 0.000 0.776 67 G HN 0.056 nan 8.290 nan 0.000 0.532 68 I N -0.020 120.168 120.570 -0.636 0.000 3.132 68 I HA 0.250 4.422 4.170 0.004 0.000 0.255 68 I C 2.099 178.197 176.117 -0.032 0.000 1.118 68 I CA 0.296 61.417 61.300 -0.298 0.000 1.463 68 I CB -1.037 36.701 38.000 -0.437 0.000 1.356 68 I HN -0.007 nan 8.210 nan 0.000 0.463 69 F N 1.962 121.881 119.950 -0.051 0.000 2.171 69 F HA -0.033 4.496 4.527 0.003 0.000 0.300 69 F C -0.302 175.502 175.800 0.007 0.000 1.090 69 F CA 0.780 58.782 58.000 0.004 0.000 1.293 69 F CB -2.745 36.250 39.000 -0.008 0.000 1.013 69 F HN 0.146 nan 8.300 nan 0.000 0.486 70 P HA -0.161 nan 4.420 nan 0.000 0.221 70 P C 1.801 179.158 177.300 0.094 0.000 1.145 70 P CA 1.356 64.513 63.100 0.095 0.000 0.795 70 P CB -0.300 31.432 31.700 0.053 0.000 0.775 71 M N -1.502 118.166 119.600 0.114 0.000 2.267 71 M HA -0.144 4.339 4.480 0.004 0.000 0.263 71 M C 1.756 178.109 176.300 0.089 0.000 1.063 71 M CA 1.553 56.917 55.300 0.107 0.000 1.090 71 M CB -0.839 31.843 32.600 0.137 0.000 1.392 71 M HN -0.002 nan 8.290 nan 0.000 0.422 72 L N -0.223 121.066 121.223 0.109 0.000 2.265 72 L HA -0.208 4.135 4.340 0.004 0.000 0.215 72 L C 2.380 179.281 176.870 0.050 0.000 1.117 72 L CA 0.783 55.674 54.840 0.085 0.000 0.782 72 L CB -0.625 41.490 42.059 0.094 0.000 0.914 72 L HN 0.382 nan 8.230 nan 0.000 0.441 73 Q N 0.047 119.876 119.800 0.048 0.000 2.424 73 Q HA 0.209 4.551 4.340 0.004 0.000 0.204 73 Q C 0.955 176.967 176.000 0.019 0.000 0.933 73 Q CA 0.374 56.196 55.803 0.031 0.000 0.929 73 Q CB -0.037 28.720 28.738 0.032 0.000 1.037 73 Q HN 0.399 nan 8.270 nan 0.000 0.511 74 A N 1.827 124.658 122.820 0.019 0.000 2.445 74 A HA 0.234 4.557 4.320 0.004 0.000 0.242 74 A C -0.032 177.539 177.584 -0.021 0.000 1.075 74 A CA 0.035 52.074 52.037 0.003 0.000 0.777 74 A CB 0.334 19.336 19.000 0.003 0.000 1.013 74 A HN 0.048 nan 8.150 nan 0.000 0.493 75 K N 2.400 122.788 120.400 -0.021 0.000 2.156 75 K HA 0.479 4.801 4.320 0.004 0.000 0.254 75 K C -2.696 173.872 176.600 -0.054 0.000 0.950 75 K CA -1.911 54.357 56.287 -0.031 0.000 0.849 75 K CB 1.479 33.976 32.500 -0.005 0.000 1.100 75 K HN 0.502 nan 8.250 nan 0.000 0.434 76 P HA -0.035 nan 4.420 nan 0.000 0.269 76 P C -1.221 176.141 177.300 0.104 0.000 1.209 76 P CA -0.166 62.874 63.100 -0.101 0.000 0.776 76 P CB 0.459 32.097 31.700 -0.102 0.000 0.876 77 N N 1.804 120.702 118.700 0.331 0.000 2.671 77 N HA 0.170 4.913 4.740 0.004 0.000 0.303 77 N C 0.844 176.419 175.510 0.108 0.000 1.277 77 N CA -0.834 52.314 53.050 0.164 0.000 0.933 77 N CB -0.441 38.113 38.487 0.112 0.000 1.190 77 N HN 0.128 nan 8.380 nan 0.000 0.600 78 L N -0.835 120.412 121.223 0.040 0.000 2.127 78 L HA 0.027 4.370 4.340 0.004 0.000 0.211 78 L C 2.051 178.925 176.870 0.006 0.000 1.089 78 L CA 2.052 56.903 54.840 0.019 0.000 0.757 78 L CB -1.024 41.033 42.059 -0.003 0.000 0.899 78 L HN 0.789 nan 8.230 nan 0.000 0.434 79 A N -1.501 121.296 122.820 -0.039 0.000 1.897 79 A HA -0.191 4.132 4.320 0.004 0.000 0.215 79 A C 2.028 179.581 177.584 -0.051 0.000 1.181 79 A CA 1.536 53.531 52.037 -0.070 0.000 0.620 79 A CB -0.902 18.013 19.000 -0.142 0.000 0.821 79 A HN 0.630 nan 8.150 nan 0.000 0.443 80 H N -0.805 118.279 119.070 0.023 0.000 2.353 80 H HA -0.080 4.480 4.556 0.005 0.000 0.300 80 H C 2.024 177.393 175.328 0.069 0.000 1.090 80 H CA 1.611 57.683 56.048 0.041 0.000 1.327 80 H CB -0.175 29.551 29.762 -0.059 0.000 1.383 80 H HN 0.247 nan 8.280 nan 0.000 0.508 81 V N 0.674 120.685 119.914 0.162 0.000 2.407 81 V HA -0.211 3.912 4.120 0.004 0.000 0.248 81 V C 2.368 178.509 176.094 0.078 0.000 1.055 81 V CA 1.433 63.794 62.300 0.102 0.000 1.049 81 V CB -0.563 31.301 31.823 0.068 0.000 0.662 81 V HN 0.275 nan 8.190 nan 0.000 0.455 82 L N -0.118 121.143 121.223 0.063 0.000 2.042 82 L HA -0.170 4.172 4.340 0.004 0.000 0.210 82 L C 2.189 179.101 176.870 0.071 0.000 1.076 82 L CA 1.945 56.815 54.840 0.050 0.000 0.749 82 L CB -0.569 41.509 42.059 0.031 0.000 0.893 82 L HN 0.220 nan 8.230 nan 0.000 0.432 83 L N -0.745 120.536 121.223 0.097 0.000 2.083 83 L HA -0.176 4.166 4.340 0.004 0.000 0.209 83 L C 2.683 179.600 176.870 0.079 0.000 1.083 83 L CA 1.115 56.013 54.840 0.097 0.000 0.752 83 L CB -1.029 41.104 42.059 0.124 0.000 0.899 83 L HN 0.396 nan 8.230 nan 0.000 0.433 84 A N 0.298 123.173 122.820 0.092 0.000 1.902 84 A HA -0.212 4.111 4.320 0.004 0.000 0.217 84 A C 2.346 179.957 177.584 0.046 0.000 1.181 84 A CA 1.655 53.733 52.037 0.067 0.000 0.623 84 A CB -0.321 18.722 19.000 0.073 0.000 0.818 84 A HN 0.318 nan 8.150 nan 0.000 0.443 85 K N -0.389 120.038 120.400 0.045 0.000 2.057 85 K HA -0.005 4.317 4.320 0.004 0.000 0.206 85 K C 1.850 178.466 176.600 0.027 0.000 1.050 85 K CA 1.280 57.585 56.287 0.031 0.000 0.935 85 K CB -0.365 32.151 32.500 0.027 0.000 0.715 85 K HN 0.461 nan 8.250 nan 0.000 0.439 86 L N 0.943 122.188 121.223 0.036 0.000 2.083 86 L HA -0.180 4.163 4.340 0.004 0.000 0.209 86 L C 2.648 179.531 176.870 0.021 0.000 1.083 86 L CA 1.219 56.078 54.840 0.031 0.000 0.752 86 L CB -0.408 41.681 42.059 0.051 0.000 0.899 86 L HN 0.315 nan 8.230 nan 0.000 0.433 87 E N 0.604 120.817 120.200 0.022 0.000 2.051 87 E HA -0.308 4.045 4.350 0.004 0.000 0.192 87 E C 2.027 178.633 176.600 0.009 0.000 0.991 87 E CA 1.588 57.995 56.400 0.012 0.000 0.799 87 E CB 0.104 29.812 29.700 0.012 0.000 0.748 87 E HN 0.359 nan 8.360 nan 0.000 0.449 88 E N 0.956 121.164 120.200 0.013 0.000 2.160 88 E HA -0.169 4.184 4.350 0.004 0.000 0.195 88 E C 1.499 178.102 176.600 0.005 0.000 0.991 88 E CA 1.473 57.878 56.400 0.009 0.000 0.810 88 E CB 0.024 29.731 29.700 0.012 0.000 0.742 88 E HN 0.152 nan 8.360 nan 0.000 0.466 89 K N -1.116 119.286 120.400 0.005 0.000 2.525 89 K HA 0.128 4.451 4.320 0.004 0.000 0.192 89 K C 0.903 177.501 176.600 -0.004 0.000 1.029 89 K CA 0.484 56.771 56.287 -0.000 0.000 1.029 89 K CB 0.192 32.692 32.500 -0.000 0.000 0.814 89 K HN 0.301 nan 8.250 nan 0.000 0.503 90 G N 1.255 110.053 108.800 -0.003 0.000 2.143 90 G HA2 -0.259 3.704 3.960 0.004 0.000 0.248 90 G HA3 -0.259 3.704 3.960 0.004 0.000 0.248 90 G C 0.519 175.413 174.900 -0.011 0.000 0.991 90 G CA 0.030 45.125 45.100 -0.007 0.000 0.689 90 G HN 0.288 nan 8.290 nan 0.000 0.522 91 L N -0.202 121.017 121.223 -0.008 0.000 2.554 91 L HA 0.470 4.813 4.340 0.004 0.000 0.225 91 L C 1.331 178.197 176.870 -0.006 0.000 1.104 91 L CA 0.566 55.397 54.840 -0.014 0.000 0.866 91 L CB 0.097 42.147 42.059 -0.015 0.000 1.047 91 L HN 0.585 nan 8.230 nan 0.000 0.468 92 I N -5.082 115.489 120.570 0.001 0.000 2.802 92 I HA 0.388 4.561 4.170 0.004 0.000 0.298 92 I C 0.472 176.583 176.117 -0.009 0.000 1.176 92 I CA -0.672 60.627 61.300 -0.001 0.000 1.025 92 I CB 2.294 40.301 38.000 0.012 0.000 1.243 92 I HN -0.232 nan 8.210 nan 0.000 0.424 93 E N 4.203 124.394 120.200 -0.016 0.000 2.140 93 E HA 0.482 4.834 4.350 0.004 0.000 0.191 93 E C 0.226 176.810 176.600 -0.027 0.000 0.973 93 E CA 0.991 57.379 56.400 -0.020 0.000 0.829 93 E CB 0.483 30.170 29.700 -0.022 0.000 0.781 93 E HN 0.900 nan 8.360 nan 0.000 0.466 94 A N -0.667 122.131 122.820 -0.037 0.000 2.612 94 A HA 0.589 4.912 4.320 0.004 0.000 0.293 94 A C -1.620 175.915 177.584 -0.082 0.000 1.075 94 A CA -0.647 51.357 52.037 -0.055 0.000 0.680 94 A CB 1.664 20.631 19.000 -0.054 0.000 1.279 94 A HN -0.033 nan 8.150 nan 0.000 0.411 95 V N 1.927 121.767 119.914 -0.124 0.000 2.370 95 V HA 0.418 4.540 4.120 0.004 0.000 0.283 95 V C -0.413 175.567 176.094 -0.190 0.000 1.023 95 V CA -0.121 62.053 62.300 -0.210 0.000 0.857 95 V CB 1.094 32.678 31.823 -0.399 0.000 0.985 95 V HN 0.630 nan 8.190 nan 0.000 0.443 96 I N 4.171 124.642 120.570 -0.165 0.000 2.321 96 I HA 0.435 4.608 4.170 0.004 0.000 0.291 96 I C 0.294 176.318 176.117 -0.155 0.000 0.998 96 I CA 0.138 61.351 61.300 -0.146 0.000 1.227 96 I CB 1.700 39.625 38.000 -0.125 0.000 1.368 96 I HN 0.569 nan 8.210 nan 0.000 0.466 97 T N 4.335 118.804 114.554 -0.141 0.000 2.863 97 T HA 0.281 4.634 4.350 0.004 0.000 0.285 97 T C 0.417 175.016 174.700 -0.168 0.000 1.009 97 T CA -0.402 61.646 62.100 -0.087 0.000 0.989 97 T CB 1.602 70.504 68.868 0.056 0.000 1.004 97 T HN 0.658 nan 8.240 nan 0.000 0.455 98 Q N 1.845 121.554 119.800 -0.152 0.000 2.425 98 Q HA 0.163 4.506 4.340 0.004 0.000 0.204 98 Q C 0.062 176.071 176.000 0.016 0.000 0.933 98 Q CA 0.061 55.729 55.803 -0.225 0.000 0.939 98 Q CB 0.269 28.982 28.738 -0.041 0.000 1.044 98 Q HN 0.456 nan 8.270 nan 0.000 0.513 99 N N 1.003 119.722 118.700 0.032 0.000 2.524 99 N HA 0.125 4.867 4.740 0.004 0.000 0.283 99 N C 0.686 176.225 175.510 0.049 0.000 1.142 99 N CA -0.022 53.063 53.050 0.058 0.000 0.984 99 N CB 0.981 39.517 38.487 0.081 0.000 1.155 99 N HN 0.181 nan 8.380 nan 0.000 0.467 100 I N -2.177 118.419 120.570 0.043 0.000 3.956 100 I HA 0.198 4.370 4.170 0.004 0.000 0.333 100 I C 0.421 176.576 176.117 0.063 0.000 1.302 100 I CA -0.070 61.257 61.300 0.045 0.000 1.122 100 I CB -0.019 37.998 38.000 0.029 0.000 1.013 100 I HN 0.213 nan 8.210 nan 0.000 0.405 101 D N 0.736 121.168 120.400 0.053 0.000 2.355 101 D HA -0.091 4.552 4.640 0.004 0.000 0.218 101 D C 1.122 177.425 176.300 0.005 0.000 1.004 101 D CA -0.037 53.988 54.000 0.040 0.000 0.880 101 D CB -0.097 40.716 40.800 0.020 0.000 0.911 101 D HN 0.182 nan 8.370 nan 0.000 0.528 102 R N -0.814 119.693 120.500 0.010 0.000 4.000 102 R HA -0.176 4.166 4.340 0.004 0.000 0.362 102 R C 0.987 177.243 176.300 -0.072 0.000 1.183 102 R CA 0.683 56.785 56.100 0.003 0.000 1.011 102 R CB -2.248 28.067 30.300 0.025 0.000 1.501 102 R HN 0.383 nan 8.270 nan 0.000 0.553 103 L N -0.497 120.605 121.223 -0.202 0.000 2.217 103 L HA -0.106 4.237 4.340 0.004 0.000 0.211 103 L C 2.385 179.006 176.870 -0.414 0.000 1.107 103 L CA 1.062 55.634 54.840 -0.446 0.000 0.783 103 L CB -0.425 41.101 42.059 -0.889 0.000 0.919 103 L HN 0.274 nan 8.230 nan 0.000 0.442 104 H N 0.173 119.180 119.070 -0.106 0.000 2.321 104 H HA -0.174 4.382 4.556 0.000 0.000 0.300 104 H C 2.289 177.612 175.328 -0.007 0.000 1.087 104 H CA 1.587 57.642 56.048 0.012 0.000 1.319 104 H CB -0.058 29.738 29.762 0.056 0.000 1.379 104 H HN 0.379 nan 8.280 nan 0.000 0.501 105 Q N 0.455 120.315 119.800 0.100 0.000 2.119 105 Q HA -0.031 4.311 4.340 0.004 0.000 0.201 105 Q C 2.405 178.417 176.000 0.020 0.000 0.972 105 Q CA 0.800 56.636 55.803 0.055 0.000 0.847 105 Q CB -0.049 28.715 28.738 0.043 0.000 0.903 105 Q HN 0.325 nan 8.270 nan 0.000 0.433 106 R N 0.033 120.521 120.500 -0.019 0.000 2.152 106 R HA -0.024 4.319 4.340 0.004 0.000 0.232 106 R C 1.856 178.144 176.300 -0.021 0.000 1.117 106 R CA 1.090 57.171 56.100 -0.032 0.000 0.981 106 R CB -0.262 29.997 30.300 -0.068 0.000 0.870 106 R HN 0.203 nan 8.270 nan 0.000 0.451 107 A N -0.136 122.678 122.820 -0.010 0.000 2.208 107 A HA 0.202 4.525 4.320 0.004 0.000 0.209 107 A C 1.464 179.078 177.584 0.050 0.000 1.161 107 A CA 0.903 52.960 52.037 0.034 0.000 0.782 107 A CB 0.085 19.143 19.000 0.096 0.000 0.816 107 A HN 0.444 nan 8.150 nan 0.000 0.477 108 G N -1.410 107.416 108.800 0.044 0.000 2.179 108 G HA2 -0.183 3.779 3.960 0.004 0.000 0.220 108 G HA3 -0.183 3.779 3.960 0.004 0.000 0.220 108 G C 0.290 175.218 174.900 0.046 0.000 0.990 108 G CA 0.166 45.290 45.100 0.040 0.000 0.646 108 G HN 0.558 nan 8.290 nan 0.000 0.517 109 S N 0.188 115.928 115.700 0.067 0.000 2.549 109 S HA 0.367 4.839 4.470 0.004 0.000 0.283 109 S C 1.365 175.986 174.600 0.035 0.000 1.320 109 S CA 0.389 58.623 58.200 0.057 0.000 1.058 109 S CB 1.517 64.764 63.200 0.079 0.000 0.882 109 S HN 0.461 nan 8.310 nan 0.000 0.498 110 K N 1.284 121.695 120.400 0.018 0.000 2.244 110 K HA 0.095 4.417 4.320 0.004 0.000 0.200 110 K C 0.345 176.946 176.600 0.001 0.000 1.052 110 K CA 0.442 56.736 56.287 0.010 0.000 0.980 110 K CB 0.123 32.627 32.500 0.007 0.000 0.838 110 K HN 0.188 nan 8.250 nan 0.000 0.481 111 K N 1.954 122.348 120.400 -0.009 0.000 2.347 111 K HA 0.213 4.535 4.320 0.004 0.000 0.262 111 K C -1.585 174.991 176.600 -0.042 0.000 1.052 111 K CA -0.306 55.968 56.287 -0.022 0.000 0.946 111 K CB 1.040 33.525 32.500 -0.025 0.000 1.220 111 K HN -0.230 nan 8.250 nan 0.000 0.450 112 V N 6.332 126.224 119.914 -0.037 0.000 2.443 112 V HA 0.460 4.582 4.120 0.004 0.000 0.293 112 V C -0.318 175.746 176.094 -0.049 0.000 1.021 112 V CA -0.785 61.481 62.300 -0.057 0.000 0.848 112 V CB 1.530 33.343 31.823 -0.016 0.000 0.998 112 V HN 0.617 nan 8.190 nan 0.000 0.424 113 I N 4.007 124.534 120.570 -0.072 0.000 2.307 113 I HA 0.351 4.524 4.170 0.004 0.000 0.289 113 I C 0.346 176.416 176.117 -0.078 0.000 1.021 113 I CA -0.178 61.082 61.300 -0.067 0.000 1.224 113 I CB 1.150 39.105 38.000 -0.074 0.000 1.376 113 I HN 0.625 nan 8.210 nan 0.000 0.470 114 E N 6.720 126.885 120.200 -0.058 0.000 1.993 114 E HA 0.192 4.545 4.350 0.004 0.000 0.271 114 E C 0.745 177.287 176.600 -0.097 0.000 1.008 114 E CA -0.218 56.144 56.400 -0.063 0.000 0.814 114 E CB 0.997 30.686 29.700 -0.018 0.000 1.098 114 E HN 0.646 nan 8.360 nan 0.000 0.407 115 L N 1.445 122.549 121.223 -0.199 0.000 2.201 115 L HA -0.148 4.194 4.340 0.004 0.000 0.212 115 L C 1.150 177.934 176.870 -0.144 0.000 1.105 115 L CA 1.235 55.923 54.840 -0.252 0.000 0.775 115 L CB -0.263 41.510 42.059 -0.477 0.000 0.913 115 L HN 0.596 nan 8.230 nan 0.000 0.440 116 H N -1.260 117.759 119.070 -0.085 0.000 2.512 116 H HA 0.344 4.904 4.556 0.005 0.000 0.276 116 H C 1.095 176.358 175.328 -0.109 0.000 1.126 116 H CA -0.116 55.856 56.048 -0.128 0.000 1.060 116 H CB 0.525 30.171 29.762 -0.193 0.000 1.646 116 H HN 0.323 nan 8.280 nan 0.000 0.571 117 G N 2.038 110.856 108.800 0.031 0.000 2.553 117 G HA2 -0.310 3.653 3.960 0.004 0.000 0.242 117 G HA3 -0.310 3.653 3.960 0.004 0.000 0.242 117 G C -0.510 174.400 174.900 0.017 0.000 1.277 117 G CA -0.149 44.961 45.100 0.017 0.000 0.910 117 G HN 0.711 nan 8.290 nan 0.000 0.576 118 N N -3.432 115.279 118.700 0.018 0.000 2.823 118 N HA 0.505 5.247 4.740 0.004 0.000 0.251 118 N C 0.155 175.697 175.510 0.054 0.000 1.392 118 N CA 0.071 53.146 53.050 0.042 0.000 0.864 118 N CB 1.656 40.175 38.487 0.054 0.000 1.481 118 N HN 1.211 nan 8.380 nan 0.000 0.508 119 V N -0.016 119.961 119.914 0.105 0.000 3.461 119 V HA 0.083 4.206 4.120 0.004 0.000 0.267 119 V C 0.970 177.224 176.094 0.267 0.000 1.186 119 V CA 1.422 63.832 62.300 0.183 0.000 1.154 119 V CB -0.736 31.207 31.823 0.200 0.000 0.802 119 V HN 0.749 nan 8.190 nan 0.000 0.474 120 E N -0.463 119.861 120.200 0.206 0.000 2.364 120 E HA 0.127 4.479 4.350 0.004 0.000 0.196 120 E C 0.362 177.146 176.600 0.306 0.000 0.990 120 E CA 0.061 56.606 56.400 0.242 0.000 0.886 120 E CB 0.452 30.245 29.700 0.155 0.000 0.866 120 E HN 0.644 nan 8.360 nan 0.000 0.493 121 E N 0.022 120.363 120.200 0.236 0.000 2.179 121 E HA 0.407 4.759 4.350 0.004 0.000 0.275 121 E C -1.273 175.449 176.600 0.204 0.000 0.945 121 E CA -0.374 56.180 56.400 0.256 0.000 0.792 121 E CB 1.500 31.301 29.700 0.169 0.000 1.125 121 E HN -0.003 nan 8.360 nan 0.000 0.397 122 Y N 0.841 121.304 120.300 0.271 0.000 2.576 122 Y HA 0.458 5.010 4.550 0.004 0.000 0.346 122 Y C -0.875 175.257 175.900 0.387 0.000 1.018 122 Y CA -0.954 57.308 58.100 0.270 0.000 1.050 122 Y CB 1.776 40.389 38.460 0.255 0.000 1.280 122 Y HN 0.495 nan 8.280 nan 0.000 0.474 123 Y N -1.421 119.103 120.300 0.373 0.000 2.592 123 Y HA 0.528 5.080 4.550 0.004 0.000 0.334 123 Y C -0.982 175.108 175.900 0.316 0.000 1.136 123 Y CA -2.111 56.187 58.100 0.330 0.000 1.042 123 Y CB 0.266 38.843 38.460 0.196 0.000 1.325 123 Y HN 0.772 nan 8.280 nan 0.000 0.457 124 C N 4.143 123.716 119.300 0.454 0.000 2.648 124 C HA 0.268 4.730 4.460 0.004 0.000 0.415 124 C C 2.092 177.276 174.990 0.323 0.000 1.366 124 C CA 0.386 59.587 59.018 0.305 0.000 1.756 124 C CB -0.654 27.268 27.740 0.303 0.000 2.549 124 C HN 1.038 nan 8.230 nan 0.000 0.597 125 V N 4.907 124.946 119.914 0.209 0.000 2.568 125 V HA -0.106 4.016 4.120 0.004 0.000 0.253 125 V C 2.344 178.573 176.094 0.225 0.000 1.072 125 V CA 2.253 64.700 62.300 0.244 0.000 1.084 125 V CB -0.967 30.988 31.823 0.221 0.000 0.676 125 V HN 0.954 nan 8.190 nan 0.000 0.469 126 R N 1.234 121.837 120.500 0.172 0.000 2.055 126 R HA 0.074 4.417 4.340 0.004 0.000 0.221 126 R C 2.173 178.547 176.300 0.123 0.000 1.154 126 R CA 2.116 58.287 56.100 0.119 0.000 0.975 126 R CB -1.138 29.213 30.300 0.084 0.000 0.869 126 R HN 0.770 nan 8.270 nan 0.000 0.437 127 C N -0.144 119.240 119.300 0.140 0.000 2.926 127 C HA 0.452 4.915 4.460 0.004 0.000 0.272 127 C C 0.278 175.346 174.990 0.131 0.000 1.249 127 C CA 0.086 59.173 59.018 0.116 0.000 1.691 127 C CB -0.457 27.344 27.740 0.101 0.000 1.983 127 C HN 0.711 nan 8.230 nan 0.000 0.615 128 E N 0.024 120.347 120.200 0.206 0.000 3.496 128 E HA -0.278 4.075 4.350 0.004 0.000 0.300 128 E C 0.233 176.948 176.600 0.191 0.000 0.877 128 E CA 0.988 57.515 56.400 0.212 0.000 1.050 128 E CB -1.317 28.413 29.700 0.050 0.000 1.532 128 E HN 0.878 nan 8.360 nan 0.000 0.447 129 K N 2.071 122.589 120.400 0.196 0.000 2.511 129 K HA 0.008 4.331 4.320 0.004 0.000 0.280 129 K C -0.247 176.449 176.600 0.160 0.000 1.008 129 K CA 0.597 56.959 56.287 0.125 0.000 1.050 129 K CB 0.505 33.080 32.500 0.124 0.000 0.889 129 K HN -0.029 nan 8.250 nan 0.000 0.484 130 K N 3.161 123.564 120.400 0.005 0.000 2.174 130 K HA 0.202 4.524 4.320 0.004 0.000 0.275 130 K C -1.070 175.421 176.600 -0.181 0.000 1.015 130 K CA -0.321 56.002 56.287 0.059 0.000 0.933 130 K CB 0.713 33.238 32.500 0.041 0.000 1.025 130 K HN 0.384 nan 8.250 nan 0.000 0.463 131 Y N -0.421 119.997 120.300 0.196 0.000 2.553 131 Y HA 0.200 4.752 4.550 0.004 0.000 0.347 131 Y C 0.518 176.531 175.900 0.189 0.000 1.019 131 Y CA -0.873 57.319 58.100 0.153 0.000 1.032 131 Y CB 2.158 40.699 38.460 0.135 0.000 1.284 131 Y HN 0.650 nan 8.280 nan 0.000 0.466 132 T N -2.262 112.453 114.554 0.268 0.000 2.912 132 T HA 0.254 4.607 4.350 0.004 0.000 0.280 132 T C 0.916 175.702 174.700 0.144 0.000 0.989 132 T CA -0.480 61.749 62.100 0.215 0.000 0.995 132 T CB 1.400 70.338 68.868 0.117 0.000 1.077 132 T HN 0.562 nan 8.240 nan 0.000 0.531 133 V N 0.954 120.976 119.914 0.180 0.000 2.392 133 V HA -0.142 3.980 4.120 0.004 0.000 0.249 133 V C 2.398 178.365 176.094 -0.211 0.000 1.059 133 V CA 2.194 64.499 62.300 0.009 0.000 1.051 133 V CB -0.893 31.078 31.823 0.247 0.000 0.658 133 V HN 0.975 nan 8.190 nan 0.000 0.455 134 E N -0.755 119.379 120.200 -0.110 0.000 2.208 134 E HA -0.175 4.178 4.350 0.004 0.000 0.193 134 E C 1.876 178.390 176.600 -0.144 0.000 0.988 134 E CA 1.150 57.459 56.400 -0.151 0.000 0.828 134 E CB -0.168 29.485 29.700 -0.079 0.000 0.763 134 E HN 0.644 nan 8.360 nan 0.000 0.478 135 D N 0.565 120.921 120.400 -0.074 0.000 2.123 135 D HA -0.135 4.507 4.640 0.004 0.000 0.196 135 D C 2.058 178.263 176.300 -0.158 0.000 0.992 135 D CA 0.871 54.852 54.000 -0.031 0.000 0.833 135 D CB -0.136 40.760 40.800 0.158 0.000 0.954 135 D HN 0.028 nan 8.370 nan 0.000 0.455 136 V N 1.070 120.809 119.914 -0.292 0.000 2.379 136 V HA -0.172 3.950 4.120 0.004 0.000 0.245 136 V C 2.536 178.387 176.094 -0.405 0.000 1.044 136 V CA 0.842 62.882 62.300 -0.433 0.000 1.036 136 V CB -0.281 31.098 31.823 -0.741 0.000 0.664 136 V HN 0.158 nan 8.190 nan 0.000 0.453 137 I N 0.131 120.395 120.570 -0.510 0.000 2.151 137 I HA -0.333 3.840 4.170 0.004 0.000 0.243 137 I C 2.574 178.538 176.117 -0.256 0.000 1.080 137 I CA 1.993 62.999 61.300 -0.490 0.000 1.339 137 I CB -0.364 37.289 38.000 -0.578 0.000 1.039 137 I HN 0.259 nan 8.210 nan 0.000 0.409 138 K N 1.473 121.750 120.400 -0.204 0.000 2.026 138 K HA -0.182 4.140 4.320 0.004 0.000 0.208 138 K C 2.002 178.528 176.600 -0.123 0.000 1.048 138 K CA 1.625 57.834 56.287 -0.130 0.000 0.929 138 K CB -0.086 32.358 32.500 -0.094 0.000 0.713 138 K HN 0.125 nan 8.250 nan 0.000 0.439 139 K N 0.059 120.365 120.400 -0.156 0.000 2.147 139 K HA -0.077 4.245 4.320 0.004 0.000 0.205 139 K C 1.843 178.357 176.600 -0.143 0.000 1.049 139 K CA 1.327 57.521 56.287 -0.155 0.000 0.936 139 K CB -0.121 32.250 32.500 -0.214 0.000 0.722 139 K HN 0.163 nan 8.250 nan 0.000 0.446 140 L N 0.873 122.003 121.223 -0.155 0.000 2.551 140 L HA -0.104 4.239 4.340 0.004 0.000 0.228 140 L C 1.697 178.534 176.870 -0.055 0.000 1.153 140 L CA 0.720 55.499 54.840 -0.103 0.000 0.851 140 L CB -0.194 41.831 42.059 -0.057 0.000 0.959 140 L HN 0.194 nan 8.230 nan 0.000 0.451 141 E N -0.366 119.796 120.200 -0.064 0.000 2.274 141 E HA -0.135 4.217 4.350 0.004 0.000 0.194 141 E C 1.750 178.329 176.600 -0.035 0.000 0.996 141 E CA 1.341 57.717 56.400 -0.041 0.000 0.840 141 E CB 0.146 29.818 29.700 -0.045 0.000 0.772 141 E HN 0.472 nan 8.360 nan 0.000 0.491 142 S N -1.346 114.327 115.700 -0.044 0.000 2.666 142 S HA 0.223 4.695 4.470 0.004 0.000 0.239 142 S C 0.208 174.786 174.600 -0.037 0.000 1.031 142 S CA -0.615 57.564 58.200 -0.036 0.000 1.015 142 S CB 1.138 64.317 63.200 -0.035 0.000 0.981 142 S HN -0.003 nan 8.310 nan 0.000 0.547 143 S N 1.196 116.868 115.700 -0.047 0.000 2.556 143 S HA 0.422 4.894 4.470 0.004 0.000 0.271 143 S C -0.584 173.991 174.600 -0.042 0.000 1.135 143 S CA -0.244 57.927 58.200 -0.047 0.000 0.858 143 S CB 1.560 64.719 63.200 -0.067 0.000 1.114 143 S HN 0.272 nan 8.310 nan 0.000 0.468 144 D N 1.334 121.721 120.400 -0.022 0.000 2.347 144 D HA 0.034 4.677 4.640 0.004 0.000 0.213 144 D C 0.767 177.071 176.300 0.007 0.000 0.985 144 D CA 0.748 54.753 54.000 0.009 0.000 0.879 144 D CB -0.269 40.548 40.800 0.029 0.000 0.919 144 D HN 0.474 nan 8.370 nan 0.000 0.526 145 V N -3.433 116.449 119.914 -0.054 0.000 2.841 145 V HA 0.603 4.726 4.120 0.004 0.000 0.310 145 V C -3.084 172.889 176.094 -0.203 0.000 1.090 145 V CA -2.313 59.917 62.300 -0.116 0.000 0.930 145 V CB 2.280 34.098 31.823 -0.008 0.000 1.014 145 V HN -0.203 nan 8.190 nan 0.000 0.425 146 P HA 0.502 nan 4.420 nan 0.000 0.287 146 P C -1.046 176.132 177.300 -0.204 0.000 1.281 146 P CA -0.159 62.759 63.100 -0.302 0.000 0.781 146 P CB 1.335 32.781 31.700 -0.424 0.000 0.903 147 L N 2.987 124.099 121.223 -0.185 0.000 2.346 147 L HA 0.416 4.758 4.340 0.004 0.000 0.274 147 L C 0.791 177.573 176.870 -0.146 0.000 1.007 147 L CA -1.150 53.618 54.840 -0.120 0.000 0.818 147 L CB 2.139 44.158 42.059 -0.066 0.000 1.284 147 L HN 0.433 nan 8.230 nan 0.000 0.424 148 C N 2.064 121.325 119.300 -0.065 0.000 2.642 148 C HA -0.008 4.454 4.460 0.004 0.000 0.420 148 C C 1.670 176.712 174.990 0.086 0.000 1.349 148 C CA -0.279 58.762 59.018 0.039 0.000 1.821 148 C CB -0.255 27.568 27.740 0.138 0.000 2.637 148 C HN 0.836 nan 8.230 nan 0.000 0.605 149 D N 2.292 122.806 120.400 0.191 0.000 2.269 149 D HA -0.070 4.572 4.640 0.004 0.000 0.208 149 D C 1.142 177.506 176.300 0.106 0.000 0.963 149 D CA 1.363 55.446 54.000 0.139 0.000 0.864 149 D CB 0.132 41.038 40.800 0.178 0.000 0.936 149 D HN 0.697 nan 8.370 nan 0.000 0.505 150 D N -0.432 120.043 120.400 0.124 0.000 2.201 150 D HA -0.046 4.596 4.640 0.004 0.000 0.209 150 D C 2.016 178.357 176.300 0.068 0.000 0.961 150 D CA 0.700 54.751 54.000 0.086 0.000 0.861 150 D CB 0.096 40.949 40.800 0.088 0.000 0.997 150 D HN 0.318 nan 8.370 nan 0.000 0.486 151 C N -1.601 117.745 119.300 0.076 0.000 3.642 151 C HA 0.440 4.903 4.460 0.004 0.000 0.305 151 C C 0.815 175.832 174.990 0.045 0.000 1.492 151 C CA -0.374 58.678 59.018 0.057 0.000 1.809 151 C CB -0.683 27.094 27.740 0.062 0.000 2.639 151 C HN 0.225 nan 8.230 nan 0.000 0.672 152 N N 1.016 119.743 118.700 0.045 0.000 2.828 152 N HA -0.159 4.583 4.740 0.004 0.000 0.248 152 N C -0.071 175.451 175.510 0.020 0.000 1.044 152 N CA 1.044 54.108 53.050 0.023 0.000 0.851 152 N CB -1.524 36.971 38.487 0.014 0.000 1.136 152 N HN 0.758 nan 8.380 nan 0.000 0.572 153 S N -0.298 115.426 115.700 0.039 0.000 2.645 153 S HA 0.423 4.896 4.470 0.004 0.000 0.266 153 S C 0.188 174.814 174.600 0.044 0.000 1.258 153 S CA -0.681 57.544 58.200 0.043 0.000 0.990 153 S CB 1.086 64.325 63.200 0.064 0.000 0.967 153 S HN 0.351 nan 8.310 nan 0.000 0.556 154 L N 1.990 123.249 121.223 0.059 0.000 2.455 154 L HA 0.315 4.657 4.340 0.004 0.000 0.272 154 L C -0.749 176.194 176.870 0.122 0.000 1.174 154 L CA 0.546 55.436 54.840 0.083 0.000 0.869 154 L CB -0.358 41.765 42.059 0.106 0.000 1.130 154 L HN 0.469 nan 8.230 nan 0.000 0.474 155 I N 5.997 126.625 120.570 0.096 0.000 2.395 155 I HA 0.341 4.514 4.170 0.004 0.000 0.289 155 I C 0.255 176.577 176.117 0.341 0.000 1.023 155 I CA -0.302 61.075 61.300 0.127 0.000 1.350 155 I CB 0.540 38.502 38.000 -0.063 0.000 1.409 155 I HN 0.705 nan 8.210 nan 0.000 0.507 156 R N 6.833 127.448 120.500 0.192 0.000 2.854 156 R HA 0.709 5.051 4.340 0.004 0.000 0.271 156 R C -2.993 173.195 176.300 -0.186 0.000 0.996 156 R CA -2.114 54.043 56.100 0.095 0.000 0.961 156 R CB 1.069 31.220 30.300 -0.248 0.000 1.182 156 R HN 0.145 nan 8.270 nan 0.000 0.479 157 P HA 0.039 nan 4.420 nan 0.000 0.275 157 P C -0.821 176.228 177.300 -0.418 0.000 1.228 157 P CA -0.420 62.177 63.100 -0.839 0.000 0.786 157 P CB 0.541 31.907 31.700 -0.558 0.000 0.927 158 N N 2.115 120.669 118.700 -0.243 0.000 3.259 158 N HA 0.154 4.897 4.740 0.004 0.000 0.308 158 N C -0.677 174.824 175.510 -0.015 0.000 1.334 158 N CA 0.005 53.104 53.050 0.081 0.000 1.202 158 N CB -1.181 37.420 38.487 0.191 0.000 1.485 158 N HN 0.325 nan 8.380 nan 0.000 0.549 159 I N 0.063 120.574 120.570 -0.098 0.000 2.493 159 I HA 0.251 4.423 4.170 0.004 0.000 0.298 159 I C -0.066 175.976 176.117 -0.125 0.000 0.998 159 I CA -1.245 59.957 61.300 -0.164 0.000 1.137 159 I CB 2.115 39.910 38.000 -0.341 0.000 1.310 159 I HN -0.201 nan 8.210 nan 0.000 0.445 160 V N 6.371 126.214 119.914 -0.118 0.000 2.405 160 V HA 0.166 4.289 4.120 0.004 0.000 0.264 160 V C -0.002 175.955 176.094 -0.227 0.000 1.048 160 V CA -0.051 62.203 62.300 -0.077 0.000 0.966 160 V CB -0.296 31.495 31.823 -0.054 0.000 1.015 160 V HN 0.358 nan 8.190 nan 0.000 0.477 161 F N 3.785 123.624 119.950 -0.185 0.000 2.380 161 F HA 0.451 4.982 4.527 0.006 0.000 0.325 161 F C 0.589 176.297 175.800 -0.153 0.000 1.136 161 F CA -0.480 57.443 58.000 -0.129 0.000 1.171 161 F CB 0.537 39.474 39.000 -0.105 0.000 1.230 161 F HN 0.313 nan 8.300 nan 0.000 0.554 162 F N 1.370 121.412 119.950 0.154 0.000 2.608 162 F HA 0.288 4.817 4.527 0.004 0.000 0.380 162 F C 1.240 177.112 175.800 0.120 0.000 1.083 162 F CA 1.215 59.269 58.000 0.090 0.000 1.266 162 F CB -0.194 38.853 39.000 0.080 0.000 1.076 162 F HN 0.677 nan 8.300 nan 0.000 0.574 163 G N 1.624 110.567 108.800 0.239 0.000 2.194 163 G HA2 -0.213 3.750 3.960 0.004 0.000 0.236 163 G HA3 -0.213 3.750 3.960 0.004 0.000 0.236 163 G C 0.009 174.989 174.900 0.134 0.000 0.987 163 G CA -0.312 44.895 45.100 0.178 0.000 0.635 163 G HN 0.559 nan 8.290 nan 0.000 0.520 164 E N 0.437 120.708 120.200 0.117 0.000 2.227 164 E HA 0.451 4.804 4.350 0.004 0.000 0.268 164 E C -0.385 176.260 176.600 0.074 0.000 0.990 164 E CA -1.022 55.438 56.400 0.101 0.000 0.856 164 E CB 0.627 30.393 29.700 0.109 0.000 1.159 164 E HN 0.154 nan 8.360 nan 0.000 0.401 165 N N 1.043 119.787 118.700 0.073 0.000 2.492 165 N HA 0.087 4.830 4.740 0.004 0.000 0.260 165 N C -0.586 174.958 175.510 0.056 0.000 1.215 165 N CA -0.114 52.972 53.050 0.061 0.000 0.923 165 N CB 0.285 38.805 38.487 0.055 0.000 1.092 165 N HN 0.238 nan 8.380 nan 0.000 0.448 166 L N 3.443 124.698 121.223 0.054 0.000 2.473 166 L HA 0.227 4.570 4.340 0.004 0.000 0.268 166 L C -1.613 175.280 176.870 0.037 0.000 1.215 166 L CA -1.115 53.757 54.840 0.054 0.000 0.823 166 L CB -0.299 41.795 42.059 0.059 0.000 1.099 166 L HN 0.504 nan 8.230 nan 0.000 0.483 167 P HA -0.020 nan 4.420 nan 0.000 0.262 167 P C -0.333 176.971 177.300 0.006 0.000 1.199 167 P CA -0.279 62.828 63.100 0.012 0.000 0.763 167 P CB 0.521 32.223 31.700 0.003 0.000 0.790 168 Q N 2.908 122.711 119.800 0.005 0.000 2.084 168 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 168 Q C 0.855 176.853 176.000 -0.003 0.000 0.978 168 Q CA 1.791 57.596 55.803 0.004 0.000 0.844 168 Q CB -1.048 27.693 28.738 0.005 0.000 0.898 168 Q HN 0.418 nan 8.270 nan 0.000 0.426 169 D N 1.509 121.905 120.400 -0.008 0.000 2.117 169 D HA -0.022 4.621 4.640 0.004 0.000 0.198 169 D C 1.945 178.235 176.300 -0.017 0.000 0.982 169 D CA 1.742 55.735 54.000 -0.012 0.000 0.828 169 D CB -0.231 40.562 40.800 -0.013 0.000 0.967 169 D HN 0.370 nan 8.370 nan 0.000 0.464 170 A N 0.804 123.612 122.820 -0.020 0.000 1.902 170 A HA -0.137 4.186 4.320 0.004 0.000 0.217 170 A C 2.149 179.711 177.584 -0.036 0.000 1.181 170 A CA 1.000 53.019 52.037 -0.031 0.000 0.623 170 A CB -0.703 18.276 19.000 -0.035 0.000 0.818 170 A HN 0.234 nan 8.150 nan 0.000 0.443 171 L N -0.128 121.079 121.223 -0.027 0.000 2.046 171 L HA -0.106 4.236 4.340 0.004 0.000 0.208 171 L C 2.434 179.291 176.870 -0.023 0.000 1.077 171 L CA 1.840 56.664 54.840 -0.026 0.000 0.747 171 L CB -0.615 41.439 42.059 -0.008 0.000 0.896 171 L HN 0.329 nan 8.230 nan 0.000 0.432 172 R N -0.506 119.985 120.500 -0.016 0.000 2.081 172 R HA -0.208 4.134 4.340 0.004 0.000 0.235 172 R C 2.263 178.550 176.300 -0.021 0.000 1.131 172 R CA 1.736 57.828 56.100 -0.014 0.000 0.960 172 R CB -0.408 29.886 30.300 -0.010 0.000 0.856 172 R HN 0.548 nan 8.270 nan 0.000 0.436 173 E N 0.419 120.604 120.200 -0.025 0.000 2.077 173 E HA -0.170 4.183 4.350 0.004 0.000 0.193 173 E C 1.913 178.491 176.600 -0.037 0.000 0.989 173 E CA 1.086 57.469 56.400 -0.029 0.000 0.800 173 E CB 0.004 29.687 29.700 -0.030 0.000 0.746 173 E HN 0.356 nan 8.360 nan 0.000 0.452 174 A N 0.914 123.707 122.820 -0.046 0.000 1.902 174 A HA -0.157 4.165 4.320 0.004 0.000 0.217 174 A C 2.133 179.686 177.584 -0.052 0.000 1.181 174 A CA 1.177 53.179 52.037 -0.058 0.000 0.623 174 A CB -0.551 18.405 19.000 -0.074 0.000 0.818 174 A HN 0.312 nan 8.150 nan 0.000 0.443 175 I N -0.402 120.144 120.570 -0.041 0.000 2.226 175 I HA -0.195 3.978 4.170 0.004 0.000 0.245 175 I C 2.706 178.805 176.117 -0.030 0.000 1.100 175 I CA 1.088 62.367 61.300 -0.035 0.000 1.374 175 I CB -0.590 37.397 38.000 -0.022 0.000 1.057 175 I HN 0.406 nan 8.210 nan 0.000 0.413 176 G N 0.991 109.775 108.800 -0.026 0.000 2.421 176 G HA2 -0.212 3.751 3.960 0.004 0.000 0.216 176 G HA3 -0.212 3.751 3.960 0.004 0.000 0.216 176 G C 1.709 176.593 174.900 -0.026 0.000 1.171 176 G CA 0.559 45.645 45.100 -0.023 0.000 0.775 176 G HN 0.255 nan 8.290 nan 0.000 0.543 177 L N 0.757 121.961 121.223 -0.032 0.000 2.046 177 L HA -0.090 4.252 4.340 0.004 0.000 0.208 177 L C 3.223 180.071 176.870 -0.036 0.000 1.077 177 L CA 1.270 56.090 54.840 -0.034 0.000 0.747 177 L CB -0.286 41.749 42.059 -0.040 0.000 0.896 177 L HN 0.178 nan 8.230 nan 0.000 0.432 178 S N -0.490 115.184 115.700 -0.043 0.000 2.382 178 S HA -0.174 4.299 4.470 0.004 0.000 0.228 178 S C 2.160 176.738 174.600 -0.037 0.000 1.027 178 S CA 1.501 59.672 58.200 -0.048 0.000 0.991 178 S CB -0.268 62.895 63.200 -0.062 0.000 0.823 178 S HN 0.634 nan 8.310 nan 0.000 0.469 179 S N 1.732 117.414 115.700 -0.030 0.000 2.428 179 S HA 0.045 4.517 4.470 0.004 0.000 0.230 179 S C 1.678 176.267 174.600 -0.018 0.000 1.014 179 S CA 0.382 58.569 58.200 -0.022 0.000 0.957 179 S CB -0.239 62.951 63.200 -0.017 0.000 0.784 179 S HN 0.407 nan 8.310 nan 0.000 0.499 180 R N 1.280 121.768 120.500 -0.020 0.000 2.210 180 R HA 0.363 4.706 4.340 0.004 0.000 0.203 180 R C 0.857 177.146 176.300 -0.018 0.000 1.010 180 R CA 0.502 56.592 56.100 -0.017 0.000 1.008 180 R CB -0.227 30.063 30.300 -0.017 0.000 0.923 180 R HN 0.485 nan 8.270 nan 0.000 0.469 181 A N 1.100 123.907 122.820 -0.021 0.000 2.440 181 A HA 0.106 4.429 4.320 0.004 0.000 0.251 181 A C 1.143 178.717 177.584 -0.016 0.000 1.089 181 A CA -0.118 51.907 52.037 -0.020 0.000 0.779 181 A CB 0.527 19.513 19.000 -0.024 0.000 1.022 181 A HN 0.331 nan 8.150 nan 0.000 0.492 182 S N 1.565 117.255 115.700 -0.015 0.000 2.461 182 S HA 0.176 4.649 4.470 0.004 0.000 0.228 182 S C 0.198 174.792 174.600 -0.010 0.000 1.005 182 S CA 0.580 58.773 58.200 -0.013 0.000 0.942 182 S CB -0.317 62.873 63.200 -0.015 0.000 0.776 182 S HN 0.892 nan 8.310 nan 0.000 0.514 183 L N 1.124 122.341 121.223 -0.010 0.000 2.470 183 L HA 0.732 5.074 4.340 0.004 0.000 0.268 183 L C -1.248 175.624 176.870 0.003 0.000 0.964 183 L CA -0.865 53.975 54.840 0.000 0.000 0.839 183 L CB 2.146 44.202 42.059 -0.006 0.000 1.276 183 L HN 0.269 nan 8.230 nan 0.000 0.403 184 M N 6.225 125.829 119.600 0.008 0.000 2.294 184 M HA 0.655 5.138 4.480 0.004 0.000 0.335 184 M C -1.696 174.621 176.300 0.027 0.000 1.079 184 M CA 0.003 55.302 55.300 -0.002 0.000 0.982 184 M CB 1.176 33.757 32.600 -0.032 0.000 1.651 184 M HN 0.461 nan 8.290 nan 0.000 0.437 185 I N 5.724 126.313 120.570 0.032 0.000 2.382 185 I HA 0.390 4.563 4.170 0.004 0.000 0.285 185 I C -0.918 175.185 176.117 -0.024 0.000 1.007 185 I CA -1.016 60.312 61.300 0.048 0.000 1.142 185 I CB 1.492 39.573 38.000 0.134 0.000 1.289 185 I HN 0.380 nan 8.210 nan 0.000 0.453 186 V N 7.720 127.601 119.914 -0.055 0.000 2.432 186 V HA 0.350 4.473 4.120 0.004 0.000 0.275 186 V C 0.081 176.104 176.094 -0.119 0.000 1.043 186 V CA -0.305 61.947 62.300 -0.081 0.000 0.925 186 V CB 1.330 33.107 31.823 -0.077 0.000 0.985 186 V HN 0.475 nan 8.190 nan 0.000 0.466 187 L N 4.462 125.624 121.223 -0.103 0.000 2.342 187 L HA 0.639 4.981 4.340 0.004 0.000 0.276 187 L C 0.945 177.765 176.870 -0.084 0.000 0.997 187 L CA -0.396 54.367 54.840 -0.128 0.000 0.838 187 L CB 1.487 43.483 42.059 -0.105 0.000 1.224 187 L HN 0.877 nan 8.230 nan 0.000 0.416 188 G N 1.810 110.555 108.800 -0.091 0.000 2.176 188 G HA2 -0.265 3.698 3.960 0.004 0.000 0.252 188 G HA3 -0.265 3.698 3.960 0.004 0.000 0.252 188 G C 0.057 174.937 174.900 -0.033 0.000 1.024 188 G CA 0.572 45.636 45.100 -0.059 0.000 0.755 188 G HN 0.582 nan 8.290 nan 0.000 0.507 189 S N -0.667 115.013 115.700 -0.033 0.000 2.482 189 S HA 0.676 5.148 4.470 0.004 0.000 0.303 189 S C 1.378 175.978 174.600 0.001 0.000 1.091 189 S CA 0.593 58.785 58.200 -0.014 0.000 1.057 189 S CB 1.426 64.610 63.200 -0.026 0.000 1.031 189 S HN 1.248 nan 8.310 nan 0.000 0.485 190 S N 4.238 119.951 115.700 0.021 0.000 2.603 190 S HA 0.172 4.645 4.470 0.004 0.000 0.220 190 S C 0.774 175.420 174.600 0.078 0.000 0.967 190 S CA -0.048 58.177 58.200 0.042 0.000 0.920 190 S CB -0.978 62.246 63.200 0.040 0.000 0.773 190 S HN 0.953 nan 8.310 nan 0.000 0.529 191 L N 0.144 121.403 121.223 0.060 0.000 3.597 191 L HA -0.154 4.189 4.340 0.004 0.000 0.440 191 L C 0.766 177.714 176.870 0.130 0.000 1.277 191 L CA 0.323 55.207 54.840 0.073 0.000 0.852 191 L CB -2.021 40.146 42.059 0.179 0.000 1.708 191 L HN 0.487 nan 8.230 nan 0.000 0.885 192 V N -4.354 115.626 119.914 0.110 0.000 3.477 192 V HA 0.332 4.455 4.120 0.004 0.000 0.297 192 V C 0.711 176.965 176.094 0.267 0.000 1.433 192 V CA -0.116 62.309 62.300 0.209 0.000 1.052 192 V CB 1.277 33.203 31.823 0.173 0.000 0.895 192 V HN 0.097 nan 8.190 nan 0.000 0.438 193 V N 1.949 121.954 119.914 0.151 0.000 2.370 193 V HA 0.539 4.662 4.120 0.004 0.000 0.279 193 V C -0.562 175.593 176.094 0.102 0.000 1.029 193 V CA -0.467 61.980 62.300 0.245 0.000 0.870 193 V CB 0.803 32.767 31.823 0.236 0.000 0.984 193 V HN 0.402 nan 8.190 nan 0.000 0.451 194 Y N 5.979 126.371 120.300 0.155 0.000 2.453 194 Y HA 0.466 5.020 4.550 0.006 0.000 0.326 194 Y C -0.908 175.056 175.900 0.107 0.000 1.186 194 Y CA -2.038 56.134 58.100 0.120 0.000 1.200 194 Y CB 1.033 39.561 38.460 0.114 0.000 1.247 194 Y HN 0.452 nan 8.280 nan 0.000 0.482 195 P HA 0.084 nan 4.420 nan 0.000 0.249 195 P C 0.816 178.101 177.300 -0.025 0.000 1.229 195 P CA 0.736 63.927 63.100 0.152 0.000 0.788 195 P CB 0.082 31.853 31.700 0.119 0.000 1.072 196 A N 1.535 124.332 122.820 -0.039 0.000 1.948 196 A HA -0.137 4.186 4.320 0.004 0.000 0.220 196 A C 2.398 179.837 177.584 -0.241 0.000 1.177 196 A CA 2.024 53.986 52.037 -0.125 0.000 0.636 196 A CB -1.351 17.590 19.000 -0.098 0.000 0.815 196 A HN 0.272 nan 8.150 nan 0.000 0.449 197 A N -0.623 121.961 122.820 -0.394 0.000 2.070 197 A HA -0.137 4.185 4.320 0.004 0.000 0.220 197 A C 1.785 178.988 177.584 -0.634 0.000 1.159 197 A CA 1.532 53.239 52.037 -0.550 0.000 0.656 197 A CB -0.387 18.098 19.000 -0.859 0.000 0.800 197 A HN 0.669 nan 8.150 nan 0.000 0.453 198 E N -0.517 119.429 120.200 -0.424 0.000 2.479 198 E HA 0.125 4.478 4.350 0.004 0.000 0.193 198 E C 1.462 177.909 176.600 -0.255 0.000 1.049 198 E CA -0.181 56.045 56.400 -0.290 0.000 0.870 198 E CB -0.054 29.636 29.700 -0.016 0.000 0.944 198 E HN 0.639 nan 8.360 nan 0.000 0.492 199 L N 0.975 122.051 121.223 -0.245 0.000 2.042 199 L HA -0.141 4.202 4.340 0.004 0.000 0.210 199 L C -0.651 176.100 176.870 -0.198 0.000 1.076 199 L CA 1.386 56.117 54.840 -0.181 0.000 0.749 199 L CB -1.456 40.511 42.059 -0.153 0.000 0.893 199 L HN 0.101 nan 8.230 nan 0.000 0.432 200 P HA -0.188 nan 4.420 nan 0.000 0.217 200 P C 1.787 178.965 177.300 -0.204 0.000 1.150 200 P CA 1.039 63.997 63.100 -0.237 0.000 0.832 200 P CB 0.047 31.564 31.700 -0.304 0.000 0.787 201 L N -0.683 120.370 121.223 -0.285 0.000 2.042 201 L HA -0.149 4.194 4.340 0.004 0.000 0.210 201 L C 2.166 179.002 176.870 -0.056 0.000 1.076 201 L CA 1.740 56.508 54.840 -0.120 0.000 0.749 201 L CB -1.135 40.879 42.059 -0.077 0.000 0.893 201 L HN -0.125 nan 8.230 nan 0.000 0.432 202 I N -1.205 119.321 120.570 -0.074 0.000 2.179 202 I HA -0.327 3.846 4.170 0.004 0.000 0.242 202 I C 2.232 178.327 176.117 -0.036 0.000 1.088 202 I CA 1.745 63.020 61.300 -0.042 0.000 1.357 202 I CB -0.678 37.294 38.000 -0.046 0.000 1.051 202 I HN 0.279 nan 8.210 nan 0.000 0.409 203 T N 0.446 114.969 114.554 -0.051 0.000 2.684 203 T HA -0.150 4.202 4.350 0.004 0.000 0.267 203 T C 1.988 176.676 174.700 -0.020 0.000 1.036 203 T CA 1.460 63.539 62.100 -0.036 0.000 1.148 203 T CB -0.311 68.532 68.868 -0.043 0.000 0.863 203 T HN 0.104 nan 8.240 nan 0.000 0.436 204 V N 1.492 121.395 119.914 -0.018 0.000 2.358 204 V HA -0.116 4.006 4.120 0.004 0.000 0.246 204 V C 2.705 178.804 176.094 0.008 0.000 1.047 204 V CA 1.415 63.716 62.300 0.002 0.000 1.035 204 V CB -0.471 31.360 31.823 0.015 0.000 0.658 204 V HN 0.304 nan 8.190 nan 0.000 0.452 205 R N 0.138 120.643 120.500 0.008 0.000 2.148 205 R HA -0.021 4.322 4.340 0.004 0.000 0.227 205 R C 2.263 178.568 176.300 0.007 0.000 1.103 205 R CA 1.238 57.347 56.100 0.014 0.000 0.983 205 R CB -0.713 29.598 30.300 0.018 0.000 0.874 205 R HN 0.491 nan 8.270 nan 0.000 0.451 206 S N -0.965 114.735 115.700 0.000 0.000 2.562 206 S HA 0.136 4.609 4.470 0.004 0.000 0.221 206 S C 1.243 175.842 174.600 -0.001 0.000 0.975 206 S CA 0.790 58.989 58.200 -0.002 0.000 0.918 206 S CB 0.687 63.883 63.200 -0.007 0.000 0.772 206 S HN 0.626 nan 8.310 nan 0.000 0.531 207 G N 0.572 109.373 108.800 0.000 0.000 2.205 207 G HA2 -0.076 3.887 3.960 0.004 0.000 0.180 207 G HA3 -0.076 3.887 3.960 0.004 0.000 0.180 207 G C 0.257 175.157 174.900 -0.000 0.000 1.004 207 G CA -0.411 44.690 45.100 0.001 0.000 0.670 207 G HN 0.747 nan 8.290 nan 0.000 0.496 208 G N -0.207 108.592 108.800 -0.002 0.000 2.547 208 G HA2 0.602 4.565 3.960 0.004 0.000 0.291 208 G HA3 0.602 4.565 3.960 0.004 0.000 0.291 208 G C -0.160 174.742 174.900 0.004 0.000 1.211 208 G CA -0.461 44.638 45.100 -0.003 0.000 0.950 208 G HN 0.349 nan 8.290 nan 0.000 0.504 209 K N -1.042 119.363 120.400 0.007 0.000 2.166 209 K HA 0.572 4.895 4.320 0.004 0.000 0.245 209 K C -1.301 175.314 176.600 0.025 0.000 0.967 209 K CA -0.697 55.601 56.287 0.019 0.000 0.863 209 K CB 2.165 34.680 32.500 0.024 0.000 1.107 209 K HN 0.234 nan 8.250 nan 0.000 0.436 210 L N 1.570 122.814 121.223 0.036 0.000 2.362 210 L HA 0.449 4.791 4.340 0.004 0.000 0.275 210 L C -1.500 175.413 176.870 0.072 0.000 0.998 210 L CA -0.628 54.235 54.840 0.038 0.000 0.820 210 L CB 1.970 44.040 42.059 0.019 0.000 1.270 210 L HN 0.334 nan 8.230 nan 0.000 0.415 211 V N 6.362 126.333 119.914 0.095 0.000 2.495 211 V HA 0.524 4.647 4.120 0.004 0.000 0.298 211 V C -0.094 176.028 176.094 0.046 0.000 1.031 211 V CA -0.415 61.966 62.300 0.135 0.000 0.871 211 V CB 1.704 33.698 31.823 0.285 0.000 0.988 211 V HN 0.622 nan 8.190 nan 0.000 0.432 212 I N 4.876 125.461 120.570 0.025 0.000 2.362 212 I HA 0.485 4.657 4.170 0.004 0.000 0.289 212 I C -0.741 175.323 176.117 -0.089 0.000 0.994 212 I CA -0.781 60.497 61.300 -0.037 0.000 1.158 212 I CB 2.025 40.021 38.000 -0.007 0.000 1.315 212 I HN 0.264 nan 8.210 nan 0.000 0.451 213 V N 6.610 126.389 119.914 -0.225 0.000 2.350 213 V HA 0.472 4.595 4.120 0.004 0.000 0.285 213 V C -0.244 175.733 176.094 -0.195 0.000 1.014 213 V CA -0.501 61.597 62.300 -0.336 0.000 0.831 213 V CB 1.233 32.555 31.823 -0.835 0.000 1.000 213 V HN 0.816 nan 8.190 nan 0.000 0.433 214 N N 3.717 122.353 118.700 -0.107 0.000 2.516 214 N HA 0.220 4.963 4.740 0.004 0.000 0.268 214 N C -1.679 173.809 175.510 -0.036 0.000 1.096 214 N CA -0.720 52.290 53.050 -0.065 0.000 0.954 214 N CB 2.536 40.998 38.487 -0.042 0.000 1.676 214 N HN 0.560 nan 8.380 nan 0.000 0.490 215 L N 3.536 124.741 121.223 -0.029 0.000 2.448 215 L HA 0.493 4.835 4.340 0.004 0.000 0.278 215 L C 0.347 177.210 176.870 -0.011 0.000 1.201 215 L CA 0.819 55.651 54.840 -0.014 0.000 1.036 215 L CB -0.627 41.424 42.059 -0.013 0.000 1.325 215 L HN 0.748 nan 8.230 nan 0.000 0.441 216 G N 3.233 112.028 108.800 -0.008 0.000 2.348 216 G HA2 0.045 4.007 3.960 0.004 0.000 0.606 216 G HA3 0.045 4.007 3.960 0.004 0.000 0.606 216 G C -1.023 173.875 174.900 -0.003 0.000 1.466 216 G CA -0.477 44.620 45.100 -0.005 0.000 0.950 216 G HN 0.797 nan 8.290 nan 0.000 0.657 217 E N -0.642 119.557 120.200 -0.002 0.000 2.404 217 E HA 0.551 4.903 4.350 0.004 0.000 0.261 217 E C 0.492 177.097 176.600 0.010 0.000 1.074 217 E CA 0.144 56.543 56.400 -0.001 0.000 0.917 217 E CB 1.054 30.750 29.700 -0.007 0.000 0.965 217 E HN 1.006 nan 8.360 nan 0.000 0.433 218 T N -0.948 113.618 114.554 0.020 0.000 2.924 218 T HA 0.379 4.731 4.350 0.004 0.000 0.291 218 T C -2.183 172.522 174.700 0.009 0.000 1.045 218 T CA -2.346 59.782 62.100 0.046 0.000 1.015 218 T CB 1.669 70.599 68.868 0.104 0.000 1.103 218 T HN 0.237 nan 8.240 nan 0.000 0.496 219 P HA 0.158 nan 4.420 nan 0.000 0.234 219 P C 0.201 177.241 177.300 -0.434 0.000 1.167 219 P CA 0.557 63.505 63.100 -0.254 0.000 0.763 219 P CB -0.190 31.291 31.700 -0.365 0.000 0.835 220 F N -1.324 118.628 119.950 0.005 0.000 2.639 220 F HA 0.148 4.678 4.527 0.005 0.000 0.302 220 F C 1.428 177.225 175.800 -0.006 0.000 1.097 220 F CA -0.096 57.904 58.000 0.001 0.000 1.294 220 F CB -0.315 38.680 39.000 -0.009 0.000 1.027 220 F HN -0.202 nan 8.300 nan 0.000 0.550 221 D N 0.766 121.220 120.400 0.090 0.000 2.182 221 D HA -0.193 4.449 4.640 0.004 0.000 0.201 221 D C 2.014 178.339 176.300 0.042 0.000 0.986 221 D CA 1.560 55.592 54.000 0.053 0.000 0.847 221 D CB -0.293 40.516 40.800 0.015 0.000 0.942 221 D HN 0.413 nan 8.370 nan 0.000 0.467 222 D N 1.049 121.468 120.400 0.031 0.000 2.221 222 D HA -0.167 4.476 4.640 0.004 0.000 0.204 222 D C 1.922 178.250 176.300 0.047 0.000 0.982 222 D CA 0.674 54.688 54.000 0.024 0.000 0.857 222 D CB -0.427 40.376 40.800 0.004 0.000 0.934 222 D HN 0.457 nan 8.370 nan 0.000 0.475 223 I N -3.153 117.468 120.570 0.085 0.000 4.018 223 I HA 0.433 4.606 4.170 0.004 0.000 0.337 223 I C 0.786 176.944 176.117 0.068 0.000 1.327 223 I CA -0.723 60.629 61.300 0.085 0.000 1.100 223 I CB 0.366 38.442 38.000 0.127 0.000 1.025 223 I HN -0.103 nan 8.210 nan 0.000 0.396 224 A N 1.148 124.006 122.820 0.063 0.000 2.409 224 A HA 0.407 4.729 4.320 0.004 0.000 0.262 224 A C 1.210 178.815 177.584 0.035 0.000 1.113 224 A CA -0.022 52.044 52.037 0.048 0.000 0.790 224 A CB 0.302 19.327 19.000 0.041 0.000 1.046 224 A HN 0.317 nan 8.150 nan 0.000 0.496 225 T N 2.073 116.653 114.554 0.043 0.000 2.777 225 T HA 0.070 4.422 4.350 0.004 0.000 0.266 225 T C 0.477 175.198 174.700 0.035 0.000 1.040 225 T CA 1.233 63.358 62.100 0.041 0.000 1.141 225 T CB -0.347 68.553 68.868 0.054 0.000 0.868 225 T HN 0.482 nan 8.240 nan 0.000 0.444 226 L N 0.868 122.123 121.223 0.053 0.000 2.408 226 L HA 0.633 4.976 4.340 0.004 0.000 0.268 226 L C -0.820 176.033 176.870 -0.029 0.000 0.986 226 L CA -1.237 53.604 54.840 0.002 0.000 0.820 226 L CB 2.220 44.357 42.059 0.131 0.000 1.303 226 L HN -0.187 nan 8.230 nan 0.000 0.411 227 K N 2.053 122.356 120.400 -0.162 0.000 2.413 227 K HA 0.457 4.780 4.320 0.004 0.000 0.257 227 K C -1.822 174.608 176.600 -0.284 0.000 0.946 227 K CA -0.286 55.924 56.287 -0.129 0.000 0.823 227 K CB 0.853 33.307 32.500 -0.076 0.000 1.109 227 K HN 0.299 nan 8.250 nan 0.000 0.427 228 Y N 3.225 123.470 120.300 -0.093 0.000 2.478 228 Y HA 0.312 4.875 4.550 0.023 0.000 0.329 228 Y C 0.287 176.132 175.900 -0.092 0.000 0.967 228 Y CA -0.745 57.304 58.100 -0.084 0.000 1.255 228 Y CB 1.183 39.552 38.460 -0.152 0.000 1.103 228 Y HN 0.542 nan 8.280 nan 0.000 0.497 229 N N 6.860 125.586 118.700 0.043 0.000 2.807 229 N HA 0.230 4.973 4.740 0.004 0.000 0.259 229 N C -0.995 174.539 175.510 0.040 0.000 1.149 229 N CA 0.153 53.215 53.050 0.020 0.000 1.042 229 N CB -0.018 38.468 38.487 -0.001 0.000 1.367 229 N HN 0.834 nan 8.380 nan 0.000 0.516 230 M N -0.333 119.291 119.600 0.039 0.000 2.732 230 M HA 0.332 4.815 4.480 0.004 0.000 0.272 230 M C -1.166 175.144 176.300 0.017 0.000 1.203 230 M CA -1.003 54.325 55.300 0.047 0.000 0.841 230 M CB 1.449 34.112 32.600 0.104 0.000 1.685 230 M HN -0.070 nan 8.290 nan 0.000 0.492 231 D N 1.313 121.723 120.400 0.018 0.000 2.488 231 D HA 0.087 4.729 4.640 0.004 0.000 0.238 231 D C 0.615 176.922 176.300 0.011 0.000 1.138 231 D CA 0.159 54.160 54.000 0.003 0.000 0.873 231 D CB 1.567 42.369 40.800 0.004 0.000 1.183 231 D HN 0.502 nan 8.370 nan 0.000 0.458 232 V N 4.178 124.080 119.914 -0.021 0.000 2.453 232 V HA -0.190 3.932 4.120 0.004 0.000 0.247 232 V C 2.401 178.507 176.094 0.021 0.000 1.048 232 V CA 0.786 63.074 62.300 -0.021 0.000 1.049 232 V CB -0.111 31.663 31.823 -0.081 0.000 0.672 232 V HN 0.542 nan 8.190 nan 0.000 0.457 233 V N 0.147 120.053 119.914 -0.013 0.000 2.358 233 V HA -0.241 3.882 4.120 0.004 0.000 0.246 233 V C 2.554 178.646 176.094 -0.004 0.000 1.047 233 V CA 2.208 64.498 62.300 -0.016 0.000 1.035 233 V CB -0.487 31.322 31.823 -0.023 0.000 0.658 233 V HN 0.619 nan 8.190 nan 0.000 0.452 234 E N 0.161 120.367 120.200 0.011 0.000 2.110 234 E HA -0.248 4.104 4.350 0.004 0.000 0.193 234 E C 1.895 178.494 176.600 -0.002 0.000 0.988 234 E CA 1.524 57.927 56.400 0.005 0.000 0.804 234 E CB -0.458 29.253 29.700 0.018 0.000 0.745 234 E HN 0.536 nan 8.360 nan 0.000 0.458 235 F N 0.702 120.574 119.950 -0.130 0.000 2.095 235 F HA -0.159 4.389 4.527 0.035 0.000 0.298 235 F C 2.071 177.739 175.800 -0.220 0.000 1.104 235 F CA 1.916 59.783 58.000 -0.221 0.000 1.232 235 F CB -0.757 38.067 39.000 -0.293 0.000 0.987 235 F HN 0.117 nan 8.300 nan 0.000 0.475 236 A N 0.616 123.365 122.820 -0.119 0.000 1.902 236 A HA -0.224 4.098 4.320 0.004 0.000 0.217 236 A C 2.419 179.881 177.584 -0.204 0.000 1.181 236 A CA 1.755 53.682 52.037 -0.183 0.000 0.623 236 A CB -0.930 18.045 19.000 -0.042 0.000 0.818 236 A HN 0.497 nan 8.150 nan 0.000 0.443 237 R N -0.854 119.562 120.500 -0.141 0.000 2.081 237 R HA -0.141 4.202 4.340 0.004 0.000 0.235 237 R C 2.296 178.506 176.300 -0.150 0.000 1.131 237 R CA 1.312 57.345 56.100 -0.110 0.000 0.960 237 R CB -0.210 30.050 30.300 -0.068 0.000 0.856 237 R HN 0.341 nan 8.270 nan 0.000 0.436 238 R N 0.123 120.495 120.500 -0.213 0.000 2.096 238 R HA -0.072 4.271 4.340 0.004 0.000 0.235 238 R C 2.276 178.410 176.300 -0.278 0.000 1.127 238 R CA 1.086 57.050 56.100 -0.227 0.000 0.968 238 R CB -0.748 29.408 30.300 -0.240 0.000 0.861 238 R HN 0.183 nan 8.270 nan 0.000 0.440 239 V N 1.532 121.179 119.914 -0.445 0.000 2.343 239 V HA -0.256 3.866 4.120 0.004 0.000 0.247 239 V C 2.477 178.478 176.094 -0.154 0.000 1.051 239 V CA 1.740 63.836 62.300 -0.340 0.000 1.036 239 V CB -0.418 31.137 31.823 -0.447 0.000 0.654 239 V HN 0.256 nan 8.190 nan 0.000 0.451 240 M N -1.005 118.511 119.600 -0.140 0.000 2.117 240 M HA -0.149 4.333 4.480 0.004 0.000 0.262 240 M C 2.314 178.578 176.300 -0.061 0.000 1.065 240 M CA 1.664 56.918 55.300 -0.076 0.000 1.114 240 M CB -0.503 32.059 32.600 -0.064 0.000 1.361 240 M HN 0.287 nan 8.290 nan 0.000 0.408 241 E N 0.311 120.468 120.200 -0.072 0.000 2.047 241 E HA -0.151 4.202 4.350 0.004 0.000 0.191 241 E C 1.958 178.533 176.600 -0.042 0.000 0.987 241 E CA 1.135 57.505 56.400 -0.051 0.000 0.799 241 E CB -0.182 29.487 29.700 -0.051 0.000 0.752 241 E HN 0.474 nan 8.360 nan 0.000 0.449 242 E N -0.400 119.769 120.200 -0.051 0.000 2.299 242 E HA -0.018 4.335 4.350 0.004 0.000 0.193 242 E C 1.874 178.462 176.600 -0.020 0.000 0.998 242 E CA 0.634 57.016 56.400 -0.030 0.000 0.851 242 E CB 0.022 29.706 29.700 -0.026 0.000 0.795 242 E HN 0.254 nan 8.360 nan 0.000 0.492 243 G N 0.141 108.925 108.800 -0.027 0.000 2.939 243 G HA2 0.163 4.125 3.960 0.004 0.000 0.210 243 G HA3 0.163 4.125 3.960 0.004 0.000 0.210 243 G C 1.051 175.941 174.900 -0.017 0.000 1.160 243 G CA 0.236 45.326 45.100 -0.017 0.000 0.770 243 G HN 0.318 nan 8.290 nan 0.000 0.543 244 G N -0.010 108.778 108.800 -0.020 0.000 2.295 244 G HA2 -0.263 3.699 3.960 0.004 0.000 0.287 244 G HA3 -0.263 3.699 3.960 0.004 0.000 0.287 244 G C 0.216 175.107 174.900 -0.015 0.000 1.055 244 G CA 0.450 45.540 45.100 -0.016 0.000 0.922 244 G HN 0.424 nan 8.290 nan 0.000 0.503 245 I N 0.000 120.559 120.570 -0.018 0.000 2.984 245 I HA 0.000 4.173 4.170 0.004 0.000 0.288 245 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 245 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494