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 3odh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIKRIEVLI NNGSVPGIPM ILNEIQDAIK TVSWPEGNNS FVINPVRKGN DATA SEQUENCE GVKPIKNSCM RHLHQKGWAL EHPVRIKAEM RPGPLDAVKM IGGKAFALEW DATA SEQUENCE ETGNISSSHR AINKMVMGML ERVIIGGVLI LPSRDMYNYL TDRVGNFREL DATA SEQUENCE EPYFSVWRQF NLKDAYLAIV EIEHDSVDAQ VSLIPKGTDG RA 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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 K N 3.690 124.092 120.400 0.003 0.000 2.249 2 K HA 0.614 4.946 4.320 0.022 0.000 0.280 2 K C -1.175 175.372 176.600 -0.088 0.000 1.033 2 K CA -0.325 55.940 56.287 -0.037 0.000 0.946 2 K CB 0.578 33.049 32.500 -0.048 0.000 1.005 2 K HN 0.785 nan 8.250 nan 0.000 0.469 3 I N 5.547 126.065 120.570 -0.086 0.000 2.297 3 I HA 0.083 4.265 4.170 0.022 0.000 0.291 3 I C 0.968 177.012 176.117 -0.121 0.000 1.033 3 I CA -0.217 61.014 61.300 -0.116 0.000 1.253 3 I CB 1.318 39.262 38.000 -0.093 0.000 1.396 3 I HN 0.669 nan 8.210 nan 0.000 0.476 4 K N 5.843 126.145 120.400 -0.164 0.000 2.116 4 K HA 0.070 4.403 4.320 0.022 0.000 0.203 4 K C 0.518 177.012 176.600 -0.177 0.000 1.052 4 K CA 0.881 57.068 56.287 -0.168 0.000 0.952 4 K CB 0.280 32.659 32.500 -0.203 0.000 0.729 4 K HN 0.622 nan 8.250 nan 0.000 0.446 5 R N -0.608 119.759 120.500 -0.223 0.000 2.741 5 R HA 0.391 4.744 4.340 0.022 0.000 0.276 5 R C -1.611 174.598 176.300 -0.153 0.000 1.028 5 R CA -0.751 55.234 56.100 -0.191 0.000 0.865 5 R CB 0.730 30.892 30.300 -0.230 0.000 1.268 5 R HN -0.107 nan 8.270 nan 0.000 0.475 6 I N 0.704 121.237 120.570 -0.061 0.000 2.571 6 I HA 0.265 4.448 4.170 0.022 0.000 0.289 6 I C -1.179 174.963 176.117 0.042 0.000 1.115 6 I CA -0.808 60.494 61.300 0.004 0.000 1.045 6 I CB 2.428 40.439 38.000 0.018 0.000 1.238 6 I HN 0.654 nan 8.210 nan 0.000 0.424 7 E N 5.438 125.683 120.200 0.075 0.000 2.113 7 E HA 0.402 4.764 4.350 0.022 0.000 0.273 7 E C -1.328 175.192 176.600 -0.134 0.000 0.924 7 E CA -0.455 55.951 56.400 0.011 0.000 0.764 7 E CB 1.566 31.268 29.700 0.004 0.000 1.104 7 E HN 0.300 nan 8.360 nan 0.000 0.406 8 V N 7.420 127.265 119.914 -0.115 0.000 2.368 8 V HA 0.119 4.252 4.120 0.022 0.000 0.266 8 V C 1.092 177.063 176.094 -0.205 0.000 1.045 8 V CA -0.050 62.126 62.300 -0.206 0.000 0.899 8 V CB 0.829 32.563 31.823 -0.149 0.000 1.006 8 V HN 0.843 nan 8.190 nan 0.000 0.470 9 L N 5.311 126.375 121.223 -0.265 0.000 2.249 9 L HA 0.338 4.691 4.340 0.022 0.000 0.207 9 L C 0.282 177.098 176.870 -0.091 0.000 1.090 9 L CA 1.138 55.883 54.840 -0.158 0.000 0.802 9 L CB 0.200 42.163 42.059 -0.159 0.000 0.947 9 L HN 0.452 nan 8.230 nan 0.000 0.453 10 I N -0.754 119.711 120.570 -0.174 0.000 2.692 10 I HA 0.271 4.453 4.170 0.022 0.000 0.293 10 I C -0.975 175.039 176.117 -0.171 0.000 1.200 10 I CA -0.443 60.796 61.300 -0.100 0.000 1.036 10 I CB 2.244 40.219 38.000 -0.041 0.000 1.258 10 I HN -0.134 nan 8.210 nan 0.000 0.421 11 N N 4.389 123.060 118.700 -0.048 0.000 2.824 11 N HA 0.274 5.027 4.740 0.022 0.000 0.224 11 N C -1.745 173.810 175.510 0.076 0.000 1.418 11 N CA -0.443 52.630 53.050 0.038 0.000 0.743 11 N CB 0.687 39.204 38.487 0.050 0.000 1.395 11 N HN 0.663 nan 8.380 nan 0.000 0.548 12 N N -0.063 118.684 118.700 0.079 0.000 2.466 12 N HA 0.684 5.437 4.740 0.022 0.000 0.294 12 N C 0.664 176.220 175.510 0.076 0.000 1.129 12 N CA -0.138 52.954 53.050 0.069 0.000 0.931 12 N CB 1.447 39.969 38.487 0.058 0.000 1.193 12 N HN 0.466 nan 8.380 nan 0.000 0.500 13 G N 0.587 109.423 108.800 0.060 0.000 2.578 13 G HA2 -0.262 3.711 3.960 0.022 0.000 0.275 13 G HA3 -0.262 3.711 3.960 0.022 0.000 0.275 13 G C -0.831 174.103 174.900 0.058 0.000 1.271 13 G CA -0.461 44.670 45.100 0.052 0.000 0.941 13 G HN 0.529 nan 8.290 nan 0.000 0.564 14 S N -0.684 115.045 115.700 0.048 0.000 2.519 14 S HA 0.693 5.176 4.470 0.022 0.000 0.309 14 S C 1.301 175.927 174.600 0.042 0.000 1.100 14 S CA 0.291 58.517 58.200 0.042 0.000 1.059 14 S CB 1.320 64.535 63.200 0.025 0.000 1.008 14 S HN 1.792 nan 8.310 nan 0.000 0.478 15 V N 3.209 123.151 119.914 0.047 0.000 2.341 15 V HA 0.274 4.406 4.120 0.022 0.000 0.240 15 V C -1.721 174.376 176.094 0.004 0.000 1.035 15 V CA 0.266 62.593 62.300 0.046 0.000 1.033 15 V CB -1.898 29.977 31.823 0.086 0.000 0.678 15 V HN 0.664 nan 8.190 nan 0.000 0.464 16 P HA -0.123 nan 4.420 nan 0.000 0.246 16 P C 0.147 177.410 177.300 -0.061 0.000 1.053 16 P CA 1.359 64.428 63.100 -0.052 0.000 0.754 16 P CB -0.573 31.107 31.700 -0.033 0.000 0.614 17 G N 1.339 110.083 108.800 -0.093 0.000 2.360 17 G HA2 0.461 4.434 3.960 0.022 0.000 0.279 17 G HA3 0.461 4.434 3.960 0.022 0.000 0.279 17 G C 1.039 175.836 174.900 -0.171 0.000 1.189 17 G CA 0.009 45.040 45.100 -0.115 0.000 0.941 17 G HN 0.587 nan 8.290 nan 0.000 0.445 18 I N 3.565 124.040 120.570 -0.159 0.000 3.196 18 I HA 0.319 4.502 4.170 0.022 0.000 0.248 18 I C -0.130 175.844 176.117 -0.239 0.000 1.105 18 I CA 0.400 61.557 61.300 -0.238 0.000 1.482 18 I CB -1.119 36.769 38.000 -0.186 0.000 1.400 18 I HN 0.452 nan 8.210 nan 0.000 0.464 19 P HA -0.094 nan 4.420 nan 0.000 0.218 19 P C 2.148 179.394 177.300 -0.090 0.000 1.149 19 P CA 2.901 65.938 63.100 -0.105 0.000 0.817 19 P CB -0.279 31.385 31.700 -0.061 0.000 0.785 20 M N -0.364 119.183 119.600 -0.088 0.000 2.159 20 M HA -0.077 4.416 4.480 0.022 0.000 0.263 20 M C 2.155 178.423 176.300 -0.054 0.000 1.063 20 M CA 2.274 57.537 55.300 -0.061 0.000 1.110 20 M CB -2.182 30.381 32.600 -0.063 0.000 1.374 20 M HN 0.130 nan 8.290 nan 0.000 0.411 21 I N -2.101 118.393 120.570 -0.127 0.000 2.703 21 I HA 0.021 4.204 4.170 0.022 0.000 0.259 21 I C 2.077 178.133 176.117 -0.102 0.000 1.151 21 I CA 0.914 62.155 61.300 -0.099 0.000 1.470 21 I CB -0.252 37.557 38.000 -0.318 0.000 1.112 21 I HN 0.385 nan 8.210 nan 0.000 0.437 22 L N 1.224 122.341 121.223 -0.176 0.000 2.156 22 L HA -0.105 4.247 4.340 0.022 0.000 0.208 22 L C 2.359 179.199 176.870 -0.050 0.000 1.095 22 L CA 1.459 56.230 54.840 -0.115 0.000 0.770 22 L CB -0.881 41.098 42.059 -0.133 0.000 0.914 22 L HN 0.383 nan 8.230 nan 0.000 0.439 23 N N 0.401 119.078 118.700 -0.040 0.000 2.120 23 N HA -0.213 4.540 4.740 0.022 0.000 0.188 23 N C 1.747 177.262 175.510 0.008 0.000 1.024 23 N CA 1.330 54.372 53.050 -0.013 0.000 0.852 23 N CB 0.112 38.595 38.487 -0.006 0.000 1.003 23 N HN 0.234 nan 8.380 nan 0.000 0.424 24 E N -0.235 119.986 120.200 0.036 0.000 2.058 24 E HA -0.134 4.229 4.350 0.022 0.000 0.194 24 E C 1.965 178.555 176.600 -0.017 0.000 0.997 24 E CA 1.265 57.711 56.400 0.076 0.000 0.801 24 E CB -0.112 29.697 29.700 0.181 0.000 0.746 24 E HN 0.406 nan 8.360 nan 0.000 0.450 25 I N 1.008 121.542 120.570 -0.061 0.000 2.163 25 I HA -0.358 3.825 4.170 0.022 0.000 0.243 25 I C 2.493 178.560 176.117 -0.084 0.000 1.085 25 I CA 1.385 62.611 61.300 -0.123 0.000 1.347 25 I CB -0.243 37.716 38.000 -0.068 0.000 1.044 25 I HN 0.176 nan 8.210 nan 0.000 0.408 26 Q N 0.158 119.924 119.800 -0.056 0.000 2.046 26 Q HA -0.233 4.120 4.340 0.022 0.000 0.200 26 Q C 1.864 177.817 176.000 -0.078 0.000 0.975 26 Q CA 1.743 57.513 55.803 -0.055 0.000 0.836 26 Q CB -0.266 28.450 28.738 -0.037 0.000 0.896 26 Q HN 0.465 nan 8.270 nan 0.000 0.428 27 D N 0.748 121.094 120.400 -0.091 0.000 2.092 27 D HA -0.166 4.487 4.640 0.022 0.000 0.193 27 D C 1.828 177.895 176.300 -0.388 0.000 0.994 27 D CA 1.594 55.490 54.000 -0.173 0.000 0.828 27 D CB -0.264 40.484 40.800 -0.086 0.000 0.963 27 D HN 0.283 nan 8.370 nan 0.000 0.450 28 A N 0.396 122.975 122.820 -0.403 0.000 1.892 28 A HA -0.225 4.108 4.320 0.022 0.000 0.218 28 A C 2.355 179.867 177.584 -0.119 0.000 1.188 28 A CA 1.507 53.336 52.037 -0.348 0.000 0.631 28 A CB -0.951 17.965 19.000 -0.141 0.000 0.822 28 A HN 0.283 nan 8.150 nan 0.000 0.447 29 I N -0.052 120.505 120.570 -0.022 0.000 2.226 29 I HA -0.269 3.914 4.170 0.022 0.000 0.245 29 I C 3.066 179.223 176.117 0.068 0.000 1.100 29 I CA 1.792 63.157 61.300 0.109 0.000 1.374 29 I CB -0.425 37.586 38.000 0.019 0.000 1.057 29 I HN 0.442 nan 8.210 nan 0.000 0.413 30 K N 0.714 121.102 120.400 -0.019 0.000 2.152 30 K HA -0.215 4.118 4.320 0.022 0.000 0.206 30 K C 2.045 178.648 176.600 0.005 0.000 1.048 30 K CA 2.058 58.339 56.287 -0.010 0.000 0.933 30 K CB -1.967 30.509 32.500 -0.041 0.000 0.721 30 K HN 0.644 nan 8.250 nan 0.000 0.447 31 T N -1.660 112.867 114.554 -0.045 0.000 3.035 31 T HA 0.084 4.447 4.350 0.022 0.000 0.268 31 T C 0.968 175.709 174.700 0.069 0.000 1.109 31 T CA 0.516 62.611 62.100 -0.009 0.000 1.119 31 T CB -0.554 68.284 68.868 -0.051 0.000 0.900 31 T HN 0.121 nan 8.240 nan 0.000 0.503 32 V N 2.425 122.406 119.914 0.112 0.000 2.529 32 V HA 0.404 4.537 4.120 0.022 0.000 0.292 32 V C 0.258 176.555 176.094 0.339 0.000 1.028 32 V CA -0.202 62.209 62.300 0.186 0.000 1.074 32 V CB 0.659 32.588 31.823 0.177 0.000 0.958 32 V HN 0.516 nan 8.190 nan 0.000 0.481 33 S N 3.946 119.886 115.700 0.400 0.000 2.618 33 S HA 0.699 5.182 4.470 0.022 0.000 0.277 33 S C -1.412 173.385 174.600 0.329 0.000 1.138 33 S CA -0.670 57.755 58.200 0.376 0.000 0.844 33 S CB 2.494 65.782 63.200 0.148 0.000 1.127 33 S HN 0.817 nan 8.310 nan 0.000 0.474 34 W N 3.185 124.330 121.300 -0.258 0.000 3.425 34 W HA 0.361 5.034 4.660 0.022 0.000 0.318 34 W C -3.271 173.062 176.519 -0.309 0.000 1.201 34 W CA -1.813 55.263 57.345 -0.447 0.000 1.212 34 W CB 1.812 30.641 29.460 -1.051 0.000 1.355 34 W HN 0.444 nan 8.180 nan 0.000 0.515 35 P HA -0.011 nan 4.420 nan 0.000 0.273 35 P C -0.396 176.464 177.300 -0.734 0.000 1.250 35 P CA 0.023 62.321 63.100 -1.337 0.000 0.793 35 P CB 0.707 31.865 31.700 -0.903 0.000 1.011 36 E N -0.037 119.710 120.200 -0.755 0.000 2.652 36 E HA 0.189 4.552 4.350 0.022 0.000 0.255 36 E C 1.357 177.814 176.600 -0.239 0.000 0.952 36 E CA 1.938 58.125 56.400 -0.356 0.000 0.947 36 E CB -1.044 28.482 29.700 -0.289 0.000 0.912 36 E HN 0.754 nan 8.360 nan 0.000 0.489 37 G N 3.462 112.178 108.800 -0.139 0.000 2.217 37 G HA2 -0.325 3.648 3.960 0.022 0.000 0.246 37 G HA3 -0.325 3.648 3.960 0.022 0.000 0.246 37 G C 0.467 175.316 174.900 -0.085 0.000 0.990 37 G CA 0.118 45.159 45.100 -0.098 0.000 0.627 37 G HN 0.678 nan 8.290 nan 0.000 0.522 38 N N 1.237 119.874 118.700 -0.106 0.000 2.424 38 N HA 0.276 5.029 4.740 0.022 0.000 0.257 38 N C 1.352 176.852 175.510 -0.017 0.000 1.250 38 N CA 0.148 53.156 53.050 -0.070 0.000 0.946 38 N CB 0.414 38.843 38.487 -0.098 0.000 1.175 38 N HN 0.348 nan 8.380 nan 0.000 0.477 39 N N -1.094 117.606 118.700 0.001 0.000 2.270 39 N HA 0.026 4.779 4.740 0.022 0.000 0.198 39 N C -0.786 174.757 175.510 0.054 0.000 1.117 39 N CA -0.297 52.768 53.050 0.025 0.000 0.845 39 N CB -0.259 38.237 38.487 0.016 0.000 0.980 39 N HN 0.412 nan 8.380 nan 0.000 0.486 40 S N -1.363 114.382 115.700 0.075 0.000 2.615 40 S HA 0.485 4.968 4.470 0.022 0.000 0.269 40 S C -1.431 173.287 174.600 0.196 0.000 1.161 40 S CA -1.050 57.228 58.200 0.131 0.000 0.817 40 S CB 0.586 63.851 63.200 0.108 0.000 1.131 40 S HN 0.027 nan 8.310 nan 0.000 0.467 41 F N 2.314 122.348 119.950 0.140 0.000 2.377 41 F HA 0.591 5.131 4.527 0.022 0.000 0.360 41 F C -0.638 175.293 175.800 0.218 0.000 1.147 41 F CA -0.419 57.706 58.000 0.209 0.000 1.170 41 F CB 0.432 39.566 39.000 0.223 0.000 1.339 41 F HN 0.481 nan 8.300 nan 0.000 0.552 42 V N 8.065 127.948 119.914 -0.053 0.000 2.370 42 V HA 0.349 4.482 4.120 0.022 0.000 0.279 42 V C -0.016 176.012 176.094 -0.110 0.000 1.029 42 V CA -0.761 61.537 62.300 -0.004 0.000 0.870 42 V CB 1.426 33.252 31.823 0.005 0.000 0.984 42 V HN 0.635 nan 8.190 nan 0.000 0.451 43 I N 4.142 124.656 120.570 -0.093 0.000 2.493 43 I HA 0.461 4.644 4.170 0.022 0.000 0.298 43 I C 0.204 176.179 176.117 -0.235 0.000 0.998 43 I CA -0.494 60.692 61.300 -0.190 0.000 1.137 43 I CB 1.638 39.576 38.000 -0.103 0.000 1.310 43 I HN 0.599 nan 8.210 nan 0.000 0.445 44 N N 8.217 126.786 118.700 -0.219 0.000 2.420 44 N HA 0.211 4.964 4.740 0.022 0.000 0.262 44 N C -2.276 172.980 175.510 -0.423 0.000 1.144 44 N CA -1.432 51.479 53.050 -0.232 0.000 0.952 44 N CB 1.059 39.472 38.487 -0.122 0.000 1.081 44 N HN 0.290 nan 8.380 nan 0.000 0.480 45 P HA 0.092 nan 4.420 nan 0.000 0.220 45 P C -0.681 176.342 177.300 -0.461 0.000 1.806 45 P CA -0.145 62.320 63.100 -1.059 0.000 0.976 45 P CB -0.047 31.173 31.700 -0.799 0.000 1.952 46 V N 1.302 121.077 119.914 -0.231 0.000 2.383 46 V HA 0.448 4.581 4.120 0.022 0.000 0.275 46 V C 1.302 177.491 176.094 0.158 0.000 1.036 46 V CA -0.776 61.518 62.300 -0.010 0.000 0.889 46 V CB 0.640 32.444 31.823 -0.032 0.000 0.985 46 V HN 0.335 nan 8.190 nan 0.000 0.459 47 R N 3.744 124.349 120.500 0.176 0.000 2.486 47 R HA 0.123 4.476 4.340 0.022 0.000 0.303 47 R C 0.978 177.300 176.300 0.036 0.000 0.958 47 R CA 0.629 56.798 56.100 0.115 0.000 1.077 47 R CB -1.311 29.024 30.300 0.059 0.000 0.921 47 R HN 0.913 nan 8.270 nan 0.000 0.406 48 K N 0.331 120.721 120.400 -0.017 0.000 3.130 48 K HA -0.183 4.150 4.320 0.022 0.000 0.282 48 K C 1.230 177.815 176.600 -0.026 0.000 1.145 48 K CA 1.311 57.564 56.287 -0.057 0.000 0.831 48 K CB -1.516 30.950 32.500 -0.057 0.000 1.226 48 K HN 0.934 nan 8.250 nan 0.000 0.478 49 G N -0.246 108.552 108.800 -0.002 0.000 3.126 49 G HA2 0.017 3.990 3.960 0.022 0.000 0.224 49 G HA3 0.017 3.990 3.960 0.022 0.000 0.224 49 G C 0.072 174.950 174.900 -0.036 0.000 1.142 49 G CA -0.231 44.860 45.100 -0.016 0.000 0.759 49 G HN 0.136 nan 8.290 nan 0.000 0.550 50 N N 0.893 119.568 118.700 -0.042 0.000 2.392 50 N HA 0.371 5.124 4.740 0.022 0.000 0.283 50 N C 0.321 175.791 175.510 -0.066 0.000 1.003 50 N CA -0.274 52.727 53.050 -0.082 0.000 0.892 50 N CB 2.088 40.511 38.487 -0.107 0.000 1.193 50 N HN 0.085 nan 8.380 nan 0.000 0.487 51 G N -0.095 108.661 108.800 -0.074 0.000 2.636 51 G HA2 0.234 4.207 3.960 0.022 0.000 0.246 51 G HA3 0.234 4.207 3.960 0.022 0.000 0.246 51 G C 1.148 176.022 174.900 -0.043 0.000 1.216 51 G CA -0.379 44.693 45.100 -0.046 0.000 0.854 51 G HN 0.386 nan 8.290 nan 0.000 0.572 52 V N -1.113 118.799 119.914 -0.003 0.000 3.645 52 V HA 0.285 4.418 4.120 0.022 0.000 0.275 52 V C 2.092 178.199 176.094 0.021 0.000 1.356 52 V CA 1.083 63.403 62.300 0.033 0.000 1.051 52 V CB -0.289 31.581 31.823 0.078 0.000 0.828 52 V HN 0.697 nan 8.190 nan 0.000 0.441 53 K N 2.062 122.464 120.400 0.003 0.000 2.009 53 K HA -0.053 4.280 4.320 0.022 0.000 0.210 53 K C -0.242 176.330 176.600 -0.047 0.000 1.049 53 K CA 2.321 58.604 56.287 -0.006 0.000 0.929 53 K CB -0.856 31.646 32.500 0.002 0.000 0.714 53 K HN 0.573 nan 8.250 nan 0.000 0.440 54 P HA 0.041 nan 4.420 nan 0.000 0.251 54 P C 1.068 178.318 177.300 -0.083 0.000 1.223 54 P CA 0.545 63.623 63.100 -0.037 0.000 0.796 54 P CB 0.053 31.781 31.700 0.047 0.000 1.068 55 I N 1.661 122.162 120.570 -0.116 0.000 2.236 55 I HA -0.306 3.877 4.170 0.022 0.000 0.249 55 I C 2.445 178.232 176.117 -0.549 0.000 1.102 55 I CA 1.897 63.113 61.300 -0.140 0.000 1.365 55 I CB -0.528 37.446 38.000 -0.042 0.000 1.051 55 I HN 0.112 nan 8.210 nan 0.000 0.420 56 K N 0.423 120.286 120.400 -0.895 0.000 2.288 56 K HA -0.101 4.232 4.320 0.022 0.000 0.201 56 K C 1.581 177.809 176.600 -0.619 0.000 1.048 56 K CA 1.074 56.553 56.287 -1.347 0.000 0.956 56 K CB -0.327 31.544 32.500 -1.049 0.000 0.746 56 K HN 0.215 nan 8.250 nan 0.000 0.461 57 N N 1.897 120.402 118.700 -0.324 0.000 2.060 57 N HA -0.240 4.513 4.740 0.022 0.000 0.195 57 N C 1.933 177.380 175.510 -0.105 0.000 1.028 57 N CA 2.033 54.990 53.050 -0.156 0.000 0.861 57 N CB -0.617 37.827 38.487 -0.071 0.000 1.029 57 N HN 0.480 nan 8.380 nan 0.000 0.428 58 S N -0.133 115.516 115.700 -0.086 0.000 2.383 58 S HA -0.121 4.362 4.470 0.022 0.000 0.227 58 S C 2.431 177.025 174.600 -0.011 0.000 1.026 58 S CA 1.161 59.349 58.200 -0.020 0.000 0.981 58 S CB -0.845 62.365 63.200 0.016 0.000 0.818 58 S HN 0.538 nan 8.310 nan 0.000 0.472 59 C N 1.986 121.242 119.300 -0.073 0.000 2.436 59 C HA -0.017 4.456 4.460 0.022 0.000 0.277 59 C C 2.734 177.711 174.990 -0.022 0.000 1.241 59 C CA 1.352 60.351 59.018 -0.032 0.000 1.721 59 C CB -1.400 26.353 27.740 0.021 0.000 2.043 59 C HN 0.596 nan 8.230 nan 0.000 0.472 60 M N 0.393 119.959 119.600 -0.056 0.000 2.159 60 M HA -0.065 4.428 4.480 0.022 0.000 0.263 60 M C 2.264 178.583 176.300 0.032 0.000 1.063 60 M CA 1.433 56.719 55.300 -0.022 0.000 1.110 60 M CB -1.619 30.963 32.600 -0.030 0.000 1.374 60 M HN 0.498 nan 8.290 nan 0.000 0.411 61 R N -1.050 119.470 120.500 0.032 0.000 2.073 61 R HA -0.186 4.167 4.340 0.022 0.000 0.234 61 R C 2.306 178.679 176.300 0.121 0.000 1.134 61 R CA 1.800 57.942 56.100 0.069 0.000 0.952 61 R CB -0.379 29.948 30.300 0.045 0.000 0.850 61 R HN 0.459 nan 8.270 nan 0.000 0.433 62 H N 0.254 119.329 119.070 0.008 0.000 2.319 62 H HA -0.101 4.467 4.556 0.021 0.000 0.299 62 H C 1.982 177.301 175.328 -0.015 0.000 1.092 62 H CA 2.039 58.087 56.048 0.001 0.000 1.302 62 H CB -0.129 29.621 29.762 -0.019 0.000 1.373 62 H HN 0.107 nan 8.280 nan 0.000 0.497 63 L N -0.229 121.025 121.223 0.051 0.000 2.013 63 L HA -0.287 4.066 4.340 0.022 0.000 0.212 63 L C 2.686 179.624 176.870 0.113 0.000 1.073 63 L CA 1.787 56.538 54.840 -0.147 0.000 0.753 63 L CB -0.853 40.857 42.059 -0.582 0.000 0.890 63 L HN 0.565 nan 8.230 nan 0.000 0.432 64 H N 0.372 119.484 119.070 0.070 0.000 2.353 64 H HA -0.263 4.306 4.556 0.021 0.000 0.298 64 H C 2.257 177.626 175.328 0.069 0.000 1.103 64 H CA 2.394 58.507 56.048 0.108 0.000 1.293 64 H CB 0.278 30.082 29.762 0.070 0.000 1.372 64 H HN 0.458 nan 8.280 nan 0.000 0.501 65 Q N 1.624 121.438 119.800 0.023 0.000 2.197 65 Q HA -0.114 4.239 4.340 0.022 0.000 0.207 65 Q C 2.039 177.979 176.000 -0.101 0.000 0.984 65 Q CA 1.755 57.515 55.803 -0.072 0.000 0.869 65 Q CB -0.320 28.347 28.738 -0.118 0.000 0.906 65 Q HN 0.324 nan 8.270 nan 0.000 0.426 66 K N -1.043 119.332 120.400 -0.042 0.000 2.437 66 K HA 0.312 4.645 4.320 0.022 0.000 0.198 66 K C 1.046 177.719 176.600 0.122 0.000 1.024 66 K CA 0.332 56.648 56.287 0.048 0.000 1.148 66 K CB 0.239 32.813 32.500 0.123 0.000 0.860 66 K HN 0.772 nan 8.250 nan 0.000 0.515 67 G N 0.899 109.715 108.800 0.028 0.000 2.132 67 G HA2 -0.207 3.766 3.960 0.022 0.000 0.228 67 G HA3 -0.207 3.766 3.960 0.022 0.000 0.228 67 G C -0.581 174.308 174.900 -0.018 0.000 1.000 67 G CA -0.399 44.667 45.100 -0.055 0.000 0.693 67 G HN 0.180 nan 8.290 nan 0.000 0.515 68 W N 0.545 121.796 121.300 -0.081 0.000 2.261 68 W HA 0.697 5.369 4.660 0.020 0.000 0.323 68 W C 0.576 177.116 176.519 0.035 0.000 1.243 68 W CA 0.043 57.377 57.345 -0.018 0.000 1.210 68 W CB 0.986 30.466 29.460 0.034 0.000 1.149 68 W HN 0.584 nan 8.180 nan 0.000 0.562 69 A N 4.359 127.296 122.820 0.196 0.000 2.309 69 A HA 0.680 5.013 4.320 0.022 0.000 0.298 69 A C -0.755 176.998 177.584 0.281 0.000 1.165 69 A CA -0.605 51.568 52.037 0.227 0.000 0.821 69 A CB 0.227 19.302 19.000 0.126 0.000 1.102 69 A HN 0.677 nan 8.150 nan 0.000 0.500 70 L N 1.562 122.950 121.223 0.274 0.000 2.334 70 L HA 0.369 4.722 4.340 0.022 0.000 0.275 70 L C 0.312 177.289 176.870 0.177 0.000 1.036 70 L CA -0.460 54.502 54.840 0.204 0.000 0.807 70 L CB 1.035 43.165 42.059 0.119 0.000 1.231 70 L HN 0.981 nan 8.230 nan 0.000 0.438 71 E N 1.081 121.374 120.200 0.156 0.000 2.297 71 E HA -0.265 4.098 4.350 0.022 0.000 0.228 71 E C -0.120 176.560 176.600 0.133 0.000 1.213 71 E CA 0.349 56.819 56.400 0.118 0.000 0.712 71 E CB -1.235 28.506 29.700 0.068 0.000 1.202 71 E HN 0.486 nan 8.360 nan 0.000 0.376 72 H N 0.526 119.642 119.070 0.077 0.000 2.782 72 H HA 0.218 4.786 4.556 0.020 0.000 0.285 72 H C -2.440 172.920 175.328 0.053 0.000 1.093 72 H CA -2.054 54.037 56.048 0.071 0.000 1.410 72 H CB 0.818 30.636 29.762 0.093 0.000 1.439 72 H HN -0.058 nan 8.280 nan 0.000 0.469 73 P HA 0.000 nan 4.420 nan 0.000 0.268 73 P C -0.783 176.390 177.300 -0.212 0.000 1.204 73 P CA -0.039 62.950 63.100 -0.185 0.000 0.768 73 P CB 1.083 32.685 31.700 -0.164 0.000 0.842 74 V N 4.297 124.177 119.914 -0.057 0.000 2.925 74 V HA 0.546 4.679 4.120 0.022 0.000 0.311 74 V C -0.191 175.899 176.094 -0.006 0.000 1.104 74 V CA -0.646 61.651 62.300 -0.005 0.000 0.954 74 V CB 2.644 34.509 31.823 0.069 0.000 1.022 74 V HN 0.430 nan 8.190 nan 0.000 0.427 75 R N 3.694 124.193 120.500 -0.002 0.000 2.625 75 R HA 0.371 4.724 4.340 0.022 0.000 0.286 75 R C -0.040 176.261 176.300 0.002 0.000 1.406 75 R CA -0.481 55.618 56.100 -0.002 0.000 1.052 75 R CB 0.960 31.256 30.300 -0.007 0.000 1.203 75 R HN 0.652 nan 8.270 nan 0.000 0.502 76 I N 2.718 123.289 120.570 0.002 0.000 2.315 76 I HA -0.183 4.000 4.170 0.022 0.000 0.248 76 I C 1.626 177.742 176.117 -0.001 0.000 1.117 76 I CA 1.444 62.743 61.300 -0.001 0.000 1.404 76 I CB -0.233 37.762 38.000 -0.008 0.000 1.071 76 I HN 0.528 nan 8.210 nan 0.000 0.419 77 K N -0.415 119.985 120.400 0.000 0.000 2.273 77 K HA 0.353 4.686 4.320 0.022 0.000 0.206 77 K C 1.263 177.864 176.600 0.002 0.000 1.072 77 K CA 1.039 57.326 56.287 0.001 0.000 0.953 77 K CB 0.888 33.389 32.500 0.003 0.000 1.043 77 K HN 0.211 nan 8.250 nan 0.000 0.477 78 A N 1.055 123.876 122.820 0.002 0.000 2.970 78 A HA -0.181 4.152 4.320 0.022 0.000 0.198 78 A C 1.351 178.936 177.584 0.002 0.000 0.670 78 A CA 0.642 52.679 52.037 0.002 0.000 2.027 78 A CB -1.394 17.607 19.000 0.002 0.000 0.869 78 A HN 0.406 nan 8.150 nan 0.000 0.609 79 E N 1.238 121.440 120.200 0.003 0.000 2.482 79 E HA 0.163 4.525 4.350 0.022 0.000 0.196 79 E C 0.745 177.348 176.600 0.004 0.000 1.047 79 E CA 0.604 57.006 56.400 0.004 0.000 0.869 79 E CB -0.289 29.414 29.700 0.005 0.000 0.836 79 E HN 0.756 nan 8.360 nan 0.000 0.520 80 M N 1.540 121.143 119.600 0.004 0.000 2.367 80 M HA 0.383 4.876 4.480 0.022 0.000 0.339 80 M C -0.101 176.200 176.300 0.002 0.000 1.177 80 M CA -0.872 54.430 55.300 0.004 0.000 1.068 80 M CB 1.478 34.081 32.600 0.004 0.000 1.602 80 M HN -0.239 nan 8.290 nan 0.000 0.457 81 R N 1.662 122.163 120.500 0.002 0.000 2.615 81 R HA 0.404 4.756 4.340 0.022 0.000 0.270 81 R C -2.357 173.942 176.300 -0.002 0.000 1.081 81 R CA -1.067 55.032 56.100 -0.001 0.000 1.154 81 R CB -0.240 30.061 30.300 0.000 0.000 1.063 81 R HN 0.316 nan 8.270 nan 0.000 0.519 82 P HA 0.270 nan 4.420 nan 0.000 0.274 82 P C -0.708 176.589 177.300 -0.005 0.000 1.231 82 P CA -0.214 62.879 63.100 -0.011 0.000 0.790 82 P CB 1.179 32.864 31.700 -0.023 0.000 0.951 83 G N 1.651 110.451 108.800 -0.001 0.000 2.574 83 G HA2 0.622 4.595 3.960 0.022 0.000 0.299 83 G HA3 0.622 4.595 3.960 0.022 0.000 0.299 83 G C -3.004 171.904 174.900 0.014 0.000 1.298 83 G CA -1.605 43.499 45.100 0.008 0.000 0.952 83 G HN 0.251 nan 8.290 nan 0.000 0.477 84 P HA 0.381 nan 4.420 nan 0.000 0.279 84 P C -0.669 176.677 177.300 0.075 0.000 1.239 84 P CA -0.318 62.811 63.100 0.048 0.000 0.789 84 P CB 1.849 33.576 31.700 0.046 0.000 0.933 85 L N 2.746 124.041 121.223 0.119 0.000 2.325 85 L HA 0.258 4.611 4.340 0.022 0.000 0.278 85 L C 1.475 178.439 176.870 0.156 0.000 1.023 85 L CA -0.582 54.337 54.840 0.132 0.000 0.811 85 L CB 1.016 43.169 42.059 0.155 0.000 1.249 85 L HN 0.224 nan 8.230 nan 0.000 0.431 86 D N 1.606 122.093 120.400 0.144 0.000 2.106 86 D HA -0.080 4.573 4.640 0.022 0.000 0.191 86 D C 0.389 176.796 176.300 0.180 0.000 0.997 86 D CA 1.592 55.679 54.000 0.145 0.000 0.834 86 D CB 0.144 41.031 40.800 0.144 0.000 0.956 86 D HN 0.557 nan 8.370 nan 0.000 0.448 87 A N -0.922 122.040 122.820 0.238 0.000 2.556 87 A HA 0.652 4.985 4.320 0.022 0.000 0.294 87 A C -1.373 176.487 177.584 0.461 0.000 1.091 87 A CA -0.525 51.721 52.037 0.348 0.000 0.704 87 A CB 2.079 21.264 19.000 0.308 0.000 1.300 87 A HN -0.082 nan 8.150 nan 0.000 0.406 88 V N 0.796 120.972 119.914 0.438 0.000 2.851 88 V HA 0.493 4.626 4.120 0.022 0.000 0.307 88 V C -0.627 175.346 176.094 -0.202 0.000 1.129 88 V CA -0.629 61.747 62.300 0.126 0.000 0.932 88 V CB 2.180 33.900 31.823 -0.171 0.000 1.024 88 V HN 0.943 nan 8.190 nan 0.000 0.426 89 K N 4.490 124.498 120.400 -0.653 0.000 2.394 89 K HA 0.571 4.904 4.320 0.022 0.000 0.260 89 K C -0.661 175.660 176.600 -0.465 0.000 0.967 89 K CA -0.681 55.061 56.287 -0.908 0.000 0.855 89 K CB 1.069 32.538 32.500 -1.718 0.000 1.101 89 K HN 0.524 nan 8.250 nan 0.000 0.433 90 M N 6.686 126.084 119.600 -0.337 0.000 2.193 90 M HA 0.172 4.665 4.480 0.022 0.000 0.342 90 M C 0.112 176.307 176.300 -0.175 0.000 1.413 90 M CA -0.237 54.941 55.300 -0.204 0.000 1.191 90 M CB -0.097 32.413 32.600 -0.151 0.000 1.633 90 M HN 0.560 nan 8.290 nan 0.000 0.458 91 I N 0.492 120.981 120.570 -0.135 0.000 2.889 91 I HA 0.600 4.783 4.170 0.022 0.000 0.315 91 I C 0.779 176.856 176.117 -0.067 0.000 1.207 91 I CA -0.277 60.956 61.300 -0.111 0.000 1.202 91 I CB -0.438 37.494 38.000 -0.113 0.000 1.693 91 I HN 0.787 nan 8.210 nan 0.000 0.538 92 G N 2.949 111.712 108.800 -0.063 0.000 2.979 92 G HA2 -0.235 3.738 3.960 0.022 0.000 0.238 92 G HA3 -0.235 3.738 3.960 0.022 0.000 0.238 92 G C 0.680 175.562 174.900 -0.031 0.000 1.805 92 G CA -0.007 45.068 45.100 -0.042 0.000 1.389 92 G HN 0.530 nan 8.290 nan 0.000 0.517 93 G N 0.815 109.602 108.800 -0.022 0.000 2.490 93 G HA2 0.455 4.428 3.960 0.022 0.000 0.211 93 G HA3 0.455 4.428 3.960 0.022 0.000 0.211 93 G C 0.698 175.591 174.900 -0.011 0.000 1.159 93 G CA 1.428 46.521 45.100 -0.013 0.000 0.819 93 G HN 0.784 nan 8.290 nan 0.000 0.539 94 K N -0.057 120.335 120.400 -0.013 0.000 2.185 94 K HA 0.748 5.081 4.320 0.022 0.000 0.240 94 K C -0.725 175.863 176.600 -0.019 0.000 0.983 94 K CA -0.730 55.550 56.287 -0.011 0.000 0.873 94 K CB 2.244 34.739 32.500 -0.008 0.000 1.118 94 K HN 0.088 nan 8.250 nan 0.000 0.441 95 A N 1.366 124.174 122.820 -0.020 0.000 2.301 95 A HA 0.441 4.774 4.320 0.022 0.000 0.298 95 A C -1.302 176.272 177.584 -0.016 0.000 1.185 95 A CA -0.450 51.569 52.037 -0.030 0.000 0.830 95 A CB -0.129 18.862 19.000 -0.015 0.000 1.112 95 A HN 0.678 nan 8.150 nan 0.000 0.508 96 F N 2.973 122.839 119.950 -0.139 0.000 2.385 96 F HA 0.563 5.106 4.527 0.027 0.000 0.360 96 F C 0.436 176.232 175.800 -0.007 0.000 1.122 96 F CA -0.220 57.725 58.000 -0.091 0.000 1.090 96 F CB 0.911 39.814 39.000 -0.160 0.000 1.150 96 F HN 0.678 nan 8.300 nan 0.000 0.472 97 A N 7.013 129.777 122.820 -0.094 0.000 2.304 97 A HA 0.646 4.979 4.320 0.022 0.000 0.323 97 A C -1.660 176.064 177.584 0.232 0.000 1.195 97 A CA -0.666 51.446 52.037 0.126 0.000 0.826 97 A CB 1.096 20.099 19.000 0.005 0.000 1.184 97 A HN 0.804 nan 8.150 nan 0.000 0.496 98 L N 1.793 123.260 121.223 0.407 0.000 2.317 98 L HA 0.658 5.011 4.340 0.022 0.000 0.281 98 L C -0.497 176.478 176.870 0.174 0.000 1.024 98 L CA 0.099 55.107 54.840 0.280 0.000 0.810 98 L CB 1.454 43.644 42.059 0.218 0.000 1.240 98 L HN 0.653 nan 8.230 nan 0.000 0.427 99 E N 4.200 124.469 120.200 0.115 0.000 2.248 99 E HA 0.237 4.600 4.350 0.022 0.000 0.267 99 E C -1.931 174.756 176.600 0.146 0.000 0.877 99 E CA -0.341 56.129 56.400 0.116 0.000 0.759 99 E CB 2.296 32.027 29.700 0.052 0.000 1.182 99 E HN 0.586 nan 8.360 nan 0.000 0.418 100 W N 3.509 124.811 121.300 0.003 0.000 2.362 100 W HA 0.241 4.914 4.660 0.020 0.000 0.316 100 W C -0.128 176.393 176.519 0.003 0.000 1.024 100 W CA -0.838 56.504 57.345 -0.004 0.000 1.270 100 W CB 1.053 30.506 29.460 -0.011 0.000 1.273 100 W HN 0.496 nan 8.180 nan 0.000 0.424 101 E N 2.431 122.741 120.200 0.183 0.000 2.493 101 E HA -0.010 4.352 4.350 0.022 0.000 0.255 101 E C 0.913 177.660 176.600 0.244 0.000 0.999 101 E CA 1.074 57.568 56.400 0.156 0.000 0.934 101 E CB 0.767 30.501 29.700 0.057 0.000 0.940 101 E HN 0.362 nan 8.360 nan 0.000 0.473 102 T N 0.837 115.493 114.554 0.170 0.000 3.209 102 T HA 0.431 4.794 4.350 0.022 0.000 0.295 102 T C 0.581 175.339 174.700 0.097 0.000 0.977 102 T CA -0.137 62.045 62.100 0.137 0.000 0.922 102 T CB 0.392 69.326 68.868 0.109 0.000 1.152 102 T HN 0.317 nan 8.240 nan 0.000 0.527 103 G N 0.702 109.556 108.800 0.090 0.000 2.820 103 G HA2 0.477 4.449 3.960 0.022 0.000 0.291 103 G HA3 0.477 4.449 3.960 0.022 0.000 0.291 103 G C -0.698 174.251 174.900 0.082 0.000 1.323 103 G CA -0.908 44.237 45.100 0.074 0.000 1.055 103 G HN 0.287 nan 8.290 nan 0.000 0.520 104 N N -0.694 118.051 118.700 0.074 0.000 2.374 104 N HA -0.075 4.678 4.740 0.022 0.000 0.241 104 N C 1.618 177.180 175.510 0.087 0.000 1.262 104 N CA -0.423 52.676 53.050 0.082 0.000 0.880 104 N CB 0.888 39.413 38.487 0.063 0.000 1.105 104 N HN 0.287 nan 8.380 nan 0.000 0.438 105 I N 3.230 123.857 120.570 0.095 0.000 2.236 105 I HA -0.341 3.842 4.170 0.022 0.000 0.249 105 I C 2.382 178.586 176.117 0.146 0.000 1.102 105 I CA 1.996 63.352 61.300 0.093 0.000 1.365 105 I CB -0.615 37.427 38.000 0.070 0.000 1.051 105 I HN 0.715 nan 8.210 nan 0.000 0.420 106 S N -1.562 114.199 115.700 0.101 0.000 2.419 106 S HA -0.168 4.315 4.470 0.022 0.000 0.233 106 S C 2.128 176.798 174.600 0.117 0.000 1.016 106 S CA 1.299 59.545 58.200 0.076 0.000 0.974 106 S CB -0.936 62.258 63.200 -0.009 0.000 0.786 106 S HN 0.547 nan 8.310 nan 0.000 0.492 107 S N 1.022 116.777 115.700 0.092 0.000 2.470 107 S HA 0.036 4.519 4.470 0.022 0.000 0.225 107 S C 1.865 176.506 174.600 0.068 0.000 1.006 107 S CA 0.885 59.128 58.200 0.073 0.000 0.934 107 S CB -0.693 62.540 63.200 0.056 0.000 0.778 107 S HN 0.637 nan 8.310 nan 0.000 0.517 108 S N 1.002 116.742 115.700 0.067 0.000 2.382 108 S HA -0.103 4.380 4.470 0.022 0.000 0.228 108 S C 1.590 176.170 174.600 -0.033 0.000 1.027 108 S CA 1.029 59.221 58.200 -0.013 0.000 0.991 108 S CB -0.633 62.533 63.200 -0.056 0.000 0.823 108 S HN 0.680 nan 8.310 nan 0.000 0.469 109 H N 0.976 120.061 119.070 0.025 0.000 2.353 109 H HA -0.034 4.533 4.556 0.019 0.000 0.300 109 H C 2.551 177.958 175.328 0.131 0.000 1.090 109 H CA 1.571 57.707 56.048 0.147 0.000 1.327 109 H CB -0.083 29.714 29.762 0.058 0.000 1.383 109 H HN 0.323 nan 8.280 nan 0.000 0.508 110 R N 1.070 121.673 120.500 0.172 0.000 2.090 110 R HA -0.040 4.313 4.340 0.022 0.000 0.228 110 R C 2.440 178.762 176.300 0.038 0.000 1.110 110 R CA 1.011 57.173 56.100 0.103 0.000 0.973 110 R CB -0.088 30.253 30.300 0.070 0.000 0.869 110 R HN 0.205 nan 8.270 nan 0.000 0.440 111 A N 1.200 124.015 122.820 -0.009 0.000 1.933 111 A HA -0.103 4.230 4.320 0.022 0.000 0.218 111 A C 2.113 179.609 177.584 -0.146 0.000 1.175 111 A CA 1.300 53.298 52.037 -0.064 0.000 0.628 111 A CB -0.397 18.560 19.000 -0.071 0.000 0.814 111 A HN 0.366 nan 8.150 nan 0.000 0.444 112 I N -0.359 120.058 120.570 -0.255 0.000 2.286 112 I HA -0.232 3.951 4.170 0.022 0.000 0.245 112 I C 2.207 178.176 176.117 -0.245 0.000 1.104 112 I CA 1.248 62.255 61.300 -0.488 0.000 1.397 112 I CB -0.623 36.628 38.000 -1.247 0.000 1.072 112 I HN 0.427 nan 8.210 nan 0.000 0.417 113 N N 1.048 119.775 118.700 0.045 0.000 2.094 113 N HA -0.284 4.469 4.740 0.022 0.000 0.191 113 N C 1.896 177.411 175.510 0.007 0.000 1.023 113 N CA 1.468 54.604 53.050 0.143 0.000 0.857 113 N CB -0.106 38.500 38.487 0.198 0.000 1.013 113 N HN 0.307 nan 8.380 nan 0.000 0.426 114 K N 0.949 121.336 120.400 -0.021 0.000 2.103 114 K HA -0.040 4.293 4.320 0.022 0.000 0.204 114 K C 2.053 178.608 176.600 -0.075 0.000 1.052 114 K CA 0.825 57.091 56.287 -0.035 0.000 0.945 114 K CB 0.047 32.535 32.500 -0.020 0.000 0.722 114 K HN 0.091 nan 8.250 nan 0.000 0.443 115 M N 0.328 119.858 119.600 -0.118 0.000 2.065 115 M HA -0.191 4.302 4.480 0.022 0.000 0.259 115 M C 2.050 178.245 176.300 -0.175 0.000 1.069 115 M CA 1.612 56.817 55.300 -0.157 0.000 1.110 115 M CB -0.128 32.344 32.600 -0.213 0.000 1.328 115 M HN 0.004 nan 8.290 nan 0.000 0.405 116 V N 0.209 120.000 119.914 -0.205 0.000 2.392 116 V HA -0.322 3.811 4.120 0.022 0.000 0.249 116 V C 2.334 178.289 176.094 -0.232 0.000 1.059 116 V CA 1.822 63.957 62.300 -0.275 0.000 1.051 116 V CB -0.721 30.860 31.823 -0.403 0.000 0.658 116 V HN 0.575 nan 8.190 nan 0.000 0.455 117 M N 0.470 119.984 119.600 -0.144 0.000 2.067 117 M HA -0.114 4.379 4.480 0.022 0.000 0.260 117 M C 2.178 178.431 176.300 -0.080 0.000 1.069 117 M CA 2.413 57.658 55.300 -0.091 0.000 1.117 117 M CB -0.744 31.829 32.600 -0.044 0.000 1.334 117 M HN 0.405 nan 8.290 nan 0.000 0.407 118 G N 0.769 109.523 108.800 -0.077 0.000 2.529 118 G HA2 -0.298 3.675 3.960 0.022 0.000 0.219 118 G HA3 -0.298 3.675 3.960 0.022 0.000 0.219 118 G C 1.400 176.257 174.900 -0.072 0.000 1.177 118 G CA 1.397 46.458 45.100 -0.064 0.000 0.773 118 G HN 0.500 nan 8.290 nan 0.000 0.573 119 M N -0.168 119.370 119.600 -0.102 0.000 2.065 119 M HA 0.016 4.509 4.480 0.022 0.000 0.259 119 M C 2.661 178.919 176.300 -0.069 0.000 1.069 119 M CA 1.226 56.471 55.300 -0.091 0.000 1.110 119 M CB -0.539 31.990 32.600 -0.118 0.000 1.328 119 M HN 0.132 nan 8.290 nan 0.000 0.405 120 L N -0.165 121.005 121.223 -0.089 0.000 2.079 120 L HA -0.201 4.152 4.340 0.022 0.000 0.210 120 L C 2.141 178.994 176.870 -0.027 0.000 1.081 120 L CA 0.944 55.751 54.840 -0.055 0.000 0.752 120 L CB -0.597 41.421 42.059 -0.068 0.000 0.896 120 L HN 0.301 nan 8.230 nan 0.000 0.433 121 E N 0.289 120.470 120.200 -0.031 0.000 2.494 121 E HA -0.010 4.353 4.350 0.022 0.000 0.193 121 E C 1.273 177.865 176.600 -0.013 0.000 1.074 121 E CA 0.741 57.131 56.400 -0.017 0.000 0.867 121 E CB 0.003 29.693 29.700 -0.016 0.000 0.924 121 E HN 0.411 nan 8.360 nan 0.000 0.502 122 R N -0.173 120.317 120.500 -0.017 0.000 3.936 122 R HA -0.200 4.153 4.340 0.022 0.000 0.366 122 R C 1.496 177.789 176.300 -0.012 0.000 1.158 122 R CA 1.174 57.267 56.100 -0.012 0.000 0.969 122 R CB -3.269 nan 30.300 nan 0.000 1.504 122 R HN 0.322 nan 8.270 nan 0.000 0.538 123 V N -2.858 117.046 119.914 -0.017 0.000 3.565 123 V HA 0.605 4.737 4.120 0.022 0.000 0.260 123 V C 0.922 177.006 176.094 -0.018 0.000 1.231 123 V CA 1.066 63.360 62.300 -0.010 0.000 1.100 123 V CB 0.378 32.201 31.823 -0.001 0.000 0.807 123 V HN 0.630 nan 8.190 nan 0.000 0.454 124 I N 1.016 121.564 120.570 -0.038 0.000 2.498 124 I HA 0.429 4.612 4.170 0.022 0.000 0.290 124 I C 0.800 176.876 176.117 -0.068 0.000 1.032 124 I CA -0.634 60.627 61.300 -0.065 0.000 1.073 124 I CB 2.311 40.254 38.000 -0.095 0.000 1.251 124 I HN 0.058 nan 8.210 nan 0.000 0.426 125 I N 2.292 122.827 120.570 -0.057 0.000 3.081 125 I HA 0.356 4.539 4.170 0.022 0.000 0.274 125 I C 0.928 177.020 176.117 -0.041 0.000 1.178 125 I CA 0.288 61.583 61.300 -0.008 0.000 1.460 125 I CB -0.147 37.898 38.000 0.076 0.000 1.137 125 I HN 0.561 nan 8.210 nan 0.000 0.443 126 G N 0.424 109.072 108.800 -0.254 0.000 2.690 126 G HA2 0.637 4.609 3.960 0.022 0.000 0.293 126 G HA3 0.637 4.609 3.960 0.022 0.000 0.293 126 G C -1.329 172.949 174.900 -1.036 0.000 1.399 126 G CA -0.394 44.350 45.100 -0.593 0.000 0.890 126 G HN 0.282 nan 8.290 nan 0.000 0.485 127 G N -1.021 107.353 108.800 -0.709 0.000 2.701 127 G HA2 0.627 4.599 3.960 0.022 0.000 0.300 127 G HA3 0.627 4.599 3.960 0.022 0.000 0.300 127 G C -1.631 173.146 174.900 -0.204 0.000 1.410 127 G CA -0.443 44.369 45.100 -0.480 0.000 1.014 127 G HN 0.935 nan 8.290 nan 0.000 0.509 128 V N 2.355 122.245 119.914 -0.040 0.000 2.588 128 V HA 0.607 4.740 4.120 0.022 0.000 0.304 128 V C -0.870 175.222 176.094 -0.004 0.000 1.042 128 V CA -0.829 61.517 62.300 0.077 0.000 0.877 128 V CB 1.731 33.731 31.823 0.295 0.000 0.996 128 V HN 0.732 nan 8.190 nan 0.000 0.425 129 L N 6.471 127.649 121.223 -0.076 0.000 2.333 129 L HA 0.670 5.023 4.340 0.022 0.000 0.280 129 L C -0.662 176.131 176.870 -0.127 0.000 1.004 129 L CA 0.022 54.797 54.840 -0.107 0.000 0.820 129 L CB 1.432 43.386 42.059 -0.176 0.000 1.247 129 L HN 0.557 nan 8.230 nan 0.000 0.416 130 I N 6.456 126.910 120.570 -0.194 0.000 2.312 130 I HA 0.362 4.544 4.170 0.022 0.000 0.290 130 I C -0.719 175.185 176.117 -0.356 0.000 1.008 130 I CA -0.306 60.773 61.300 -0.370 0.000 1.226 130 I CB 0.946 38.497 38.000 -0.748 0.000 1.371 130 I HN 0.451 nan 8.210 nan 0.000 0.468 131 L N 8.169 129.277 121.223 -0.191 0.000 2.346 131 L HA 0.542 4.895 4.340 0.022 0.000 0.276 131 L C -2.427 174.410 176.870 -0.055 0.000 1.006 131 L CA -2.125 52.673 54.840 -0.070 0.000 0.817 131 L CB 1.849 43.951 42.059 0.071 0.000 1.272 131 L HN 0.246 nan 8.230 nan 0.000 0.421 132 P HA 0.003 nan 4.420 nan 0.000 0.266 132 P C -0.363 176.978 177.300 0.068 0.000 1.195 132 P CA -0.189 62.928 63.100 0.029 0.000 0.768 132 P CB 0.605 32.385 31.700 0.133 0.000 0.838 133 S N 2.719 118.427 115.700 0.013 0.000 2.580 133 S HA 0.094 4.577 4.470 0.022 0.000 0.266 133 S C 1.395 176.041 174.600 0.077 0.000 1.354 133 S CA -0.263 57.943 58.200 0.010 0.000 1.008 133 S CB 0.559 63.718 63.200 -0.068 0.000 0.898 133 S HN 0.293 nan 8.310 nan 0.000 0.555 134 R N 0.871 121.404 120.500 0.055 0.000 2.091 134 R HA -0.096 4.257 4.340 0.022 0.000 0.238 134 R C 1.366 177.735 176.300 0.116 0.000 1.136 134 R CA 2.162 58.304 56.100 0.071 0.000 0.959 134 R CB -1.058 29.252 30.300 0.017 0.000 0.856 134 R HN 0.806 nan 8.270 nan 0.000 0.437 135 D N -0.444 119.988 120.400 0.052 0.000 2.117 135 D HA -0.185 4.468 4.640 0.022 0.000 0.197 135 D C 1.789 178.122 176.300 0.055 0.000 0.987 135 D CA 1.629 55.645 54.000 0.027 0.000 0.829 135 D CB -0.204 40.635 40.800 0.065 0.000 0.961 135 D HN 0.329 nan 8.370 nan 0.000 0.460 136 M N -0.734 118.976 119.600 0.183 0.000 2.156 136 M HA -0.177 4.316 4.480 0.022 0.000 0.264 136 M C 2.182 178.578 176.300 0.160 0.000 1.067 136 M CA 1.158 56.664 55.300 0.345 0.000 1.131 136 M CB -0.174 32.601 32.600 0.292 0.000 1.368 136 M HN 0.073 nan 8.290 nan 0.000 0.416 137 Y N 1.533 121.840 120.300 0.011 0.000 2.241 137 Y HA -0.280 4.283 4.550 0.022 0.000 0.286 137 Y C 1.756 177.617 175.900 -0.064 0.000 1.166 137 Y CA 2.022 60.120 58.100 -0.004 0.000 1.203 137 Y CB -0.623 37.839 38.460 0.002 0.000 0.977 137 Y HN 0.389 nan 8.280 nan 0.000 0.529 138 N N -0.395 118.174 118.700 -0.219 0.000 2.443 138 N HA -0.184 4.569 4.740 0.022 0.000 0.184 138 N C 0.528 175.792 175.510 -0.408 0.000 1.037 138 N CA 1.287 54.096 53.050 -0.401 0.000 0.896 138 N CB -0.375 37.896 38.487 -0.360 0.000 0.959 138 N HN 0.517 nan 8.380 nan 0.000 0.442 139 Y N 0.019 120.258 120.300 -0.101 0.000 2.458 139 Y HA 0.354 4.917 4.550 0.022 0.000 0.256 139 Y C 0.909 176.737 175.900 -0.120 0.000 1.159 139 Y CA -0.291 57.750 58.100 -0.099 0.000 1.261 139 Y CB 0.051 38.461 38.460 -0.084 0.000 1.119 139 Y HN -0.132 nan 8.280 nan 0.000 0.524 140 L N -0.696 120.479 121.223 -0.080 0.000 2.365 140 L HA 0.386 4.739 4.340 0.022 0.000 0.267 140 L C 0.585 177.368 176.870 -0.145 0.000 1.033 140 L CA -1.097 53.693 54.840 -0.084 0.000 0.802 140 L CB 0.805 42.836 42.059 -0.045 0.000 1.267 140 L HN -0.149 nan 8.230 nan 0.000 0.457 141 T N 0.640 115.150 114.554 -0.073 0.000 2.867 141 T HA -0.112 4.251 4.350 0.022 0.000 0.290 141 T C -0.034 174.614 174.700 -0.086 0.000 1.025 141 T CA 0.111 62.178 62.100 -0.055 0.000 1.146 141 T CB -0.258 68.606 68.868 -0.008 0.000 1.024 141 T HN 0.439 nan 8.240 nan 0.000 0.519 142 D N 3.183 123.542 120.400 -0.069 0.000 2.520 142 D HA -0.067 4.586 4.640 0.022 0.000 0.243 142 D C 0.927 177.257 176.300 0.051 0.000 1.160 142 D CA 0.393 54.362 54.000 -0.051 0.000 0.877 142 D CB 0.300 41.095 40.800 -0.010 0.000 1.150 142 D HN 0.491 nan 8.370 nan 0.000 0.494 143 R N 0.721 121.331 120.500 0.183 0.000 3.919 143 R HA -0.157 4.196 4.340 0.022 0.000 0.412 143 R C 0.176 176.643 176.300 0.278 0.000 1.102 143 R CA 0.319 56.601 56.100 0.303 0.000 1.082 143 R CB -2.876 27.519 30.300 0.158 0.000 1.671 143 R HN 0.363 nan 8.270 nan 0.000 0.540 144 V N 1.474 121.555 119.914 0.278 0.000 2.928 144 V HA 0.321 4.454 4.120 0.022 0.000 0.307 144 V C 1.483 177.723 176.094 0.242 0.000 1.105 144 V CA 0.973 63.407 62.300 0.223 0.000 1.223 144 V CB 0.827 32.761 31.823 0.184 0.000 0.930 144 V HN 0.452 nan 8.190 nan 0.000 0.499 145 G N 4.890 113.773 108.800 0.138 0.000 2.484 145 G HA2 0.334 4.307 3.960 0.022 0.000 0.235 145 G HA3 0.334 4.307 3.960 0.022 0.000 0.235 145 G C -0.342 174.599 174.900 0.068 0.000 1.282 145 G CA 0.262 45.406 45.100 0.073 0.000 0.857 145 G HN 1.432 nan 8.290 nan 0.000 0.571 146 N N -0.356 118.335 118.700 -0.014 0.000 2.591 146 N HA 0.386 5.139 4.740 0.022 0.000 0.263 146 N C 0.135 175.646 175.510 0.001 0.000 1.308 146 N CA -0.947 52.095 53.050 -0.013 0.000 0.837 146 N CB 1.061 39.433 38.487 -0.192 0.000 1.548 146 N HN 0.242 nan 8.380 nan 0.000 0.493 147 F N 0.974 120.889 119.950 -0.058 0.000 2.084 147 F HA 0.098 4.640 4.527 0.024 0.000 0.296 147 F C 2.495 178.271 175.800 -0.039 0.000 1.111 147 F CA 1.471 59.471 58.000 0.000 0.000 1.224 147 F CB -0.031 38.976 39.000 0.011 0.000 0.991 147 F HN 0.656 nan 8.300 nan 0.000 0.471 148 R N 1.143 121.746 120.500 0.172 0.000 2.103 148 R HA -0.232 4.121 4.340 0.022 0.000 0.242 148 R C 2.052 178.286 176.300 -0.109 0.000 1.142 148 R CA 2.235 58.353 56.100 0.030 0.000 0.960 148 R CB -1.028 29.282 30.300 0.018 0.000 0.858 148 R HN 0.523 nan 8.270 nan 0.000 0.439 149 E N -1.030 119.095 120.200 -0.125 0.000 2.427 149 E HA -0.088 4.275 4.350 0.022 0.000 0.196 149 E C 1.333 177.919 176.600 -0.023 0.000 1.028 149 E CA 0.527 56.873 56.400 -0.090 0.000 0.864 149 E CB 0.073 29.695 29.700 -0.129 0.000 0.813 149 E HN 0.329 nan 8.360 nan 0.000 0.514 150 L N 0.285 121.433 121.223 -0.125 0.000 2.408 150 L HA 0.120 4.473 4.340 0.022 0.000 0.215 150 L C 1.910 178.570 176.870 -0.350 0.000 1.081 150 L CA 0.869 55.654 54.840 -0.092 0.000 0.840 150 L CB 0.086 42.081 42.059 -0.107 0.000 1.002 150 L HN 0.031 nan 8.230 nan 0.000 0.468 151 E N 0.281 119.997 120.200 -0.806 0.000 2.147 151 E HA -0.239 4.124 4.350 0.022 0.000 0.199 151 E C -0.830 175.199 176.600 -0.951 0.000 1.005 151 E CA 1.764 57.255 56.400 -1.514 0.000 0.810 151 E CB -0.611 28.637 29.700 -0.753 0.000 0.736 151 E HN 0.390 nan 8.360 nan 0.000 0.460 152 P HA -0.118 nan 4.420 nan 0.000 0.228 152 P C -0.057 176.942 177.300 -0.501 0.000 1.151 152 P CA 1.132 63.964 63.100 -0.446 0.000 0.770 152 P CB -0.042 31.377 31.700 -0.468 0.000 0.786 153 Y N -3.814 116.348 120.300 -0.229 0.000 2.449 153 Y HA 0.159 4.723 4.550 0.022 0.000 0.254 153 Y C 1.801 177.672 175.900 -0.049 0.000 1.140 153 Y CA -0.279 57.724 58.100 -0.161 0.000 1.272 153 Y CB -0.482 37.892 38.460 -0.143 0.000 1.114 153 Y HN -0.186 nan 8.280 nan 0.000 0.525 154 F N 0.149 120.177 119.950 0.130 0.000 2.147 154 F HA -0.294 4.245 4.527 0.019 0.000 0.301 154 F C 2.389 178.254 175.800 0.109 0.000 1.084 154 F CA 1.186 59.314 58.000 0.214 0.000 1.268 154 F CB -1.374 37.690 39.000 0.107 0.000 1.009 154 F HN -0.039 nan 8.300 nan 0.000 0.486 155 S N 0.012 115.817 115.700 0.175 0.000 2.374 155 S HA -0.184 4.299 4.470 0.022 0.000 0.227 155 S C 2.444 177.021 174.600 -0.038 0.000 1.037 155 S CA 1.295 59.522 58.200 0.046 0.000 1.024 155 S CB -0.674 62.508 63.200 -0.030 0.000 0.861 155 S HN 0.180 nan 8.310 nan 0.000 0.456 156 V N 0.516 120.327 119.914 -0.171 0.000 2.278 156 V HA -0.211 3.922 4.120 0.022 0.000 0.251 156 V C 1.908 177.825 176.094 -0.294 0.000 1.062 156 V CA 1.517 63.590 62.300 -0.379 0.000 1.038 156 V CB -0.574 30.845 31.823 -0.674 0.000 0.646 156 V HN 0.673 nan 8.190 nan 0.000 0.447 157 W N -0.334 121.070 121.300 0.173 0.000 3.047 157 W HA 0.115 4.782 4.660 0.011 0.000 0.250 157 W C 2.268 178.914 176.519 0.212 0.000 1.314 157 W CA 0.061 57.566 57.345 0.267 0.000 1.540 157 W CB -0.517 29.028 29.460 0.142 0.000 1.127 157 W HN 0.274 nan 8.180 nan 0.000 0.679 158 R N 0.593 121.232 120.500 0.232 0.000 2.323 158 R HA -0.045 4.308 4.340 0.022 0.000 0.198 158 R C 1.057 177.373 176.300 0.027 0.000 0.988 158 R CA 0.570 56.744 56.100 0.124 0.000 1.041 158 R CB 0.039 30.385 30.300 0.077 0.000 0.926 158 R HN 0.069 nan 8.270 nan 0.000 0.476 159 Q N -0.035 119.691 119.800 -0.124 0.000 2.217 159 Q HA 0.176 4.529 4.340 0.022 0.000 0.226 159 Q C -0.799 174.925 176.000 -0.460 0.000 0.875 159 Q CA 0.278 55.887 55.803 -0.323 0.000 0.974 159 Q CB 0.110 28.587 28.738 -0.435 0.000 1.079 159 Q HN 0.106 nan 8.270 nan 0.000 0.463 160 F N 0.310 120.278 119.950 0.030 0.000 2.508 160 F HA 0.327 4.861 4.527 0.011 0.000 0.325 160 F C 0.360 176.174 175.800 0.022 0.000 1.090 160 F CA -1.092 56.926 58.000 0.030 0.000 0.945 160 F CB 1.215 40.243 39.000 0.047 0.000 1.156 160 F HN -0.115 nan 8.300 nan 0.000 0.463 161 N N 3.735 122.550 118.700 0.191 0.000 2.719 161 N HA 0.368 5.121 4.740 0.022 0.000 0.243 161 N C -1.415 174.163 175.510 0.114 0.000 1.104 161 N CA -0.176 52.944 53.050 0.116 0.000 0.981 161 N CB 0.306 38.838 38.487 0.074 0.000 1.290 161 N HN 0.347 nan 8.380 nan 0.000 0.513 162 L N 1.490 122.776 121.223 0.105 0.000 2.294 162 L HA 0.436 4.789 4.340 0.022 0.000 0.283 162 L C 0.635 177.537 176.870 0.053 0.000 1.015 162 L CA -0.963 53.919 54.840 0.069 0.000 0.831 162 L CB 0.862 42.953 42.059 0.054 0.000 1.217 162 L HN 0.338 nan 8.230 nan 0.000 0.420 163 K N 1.748 122.173 120.400 0.042 0.000 2.368 163 K HA 0.201 4.534 4.320 0.022 0.000 0.282 163 K C 0.259 176.882 176.600 0.038 0.000 1.035 163 K CA -0.391 55.919 56.287 0.038 0.000 0.973 163 K CB -0.029 32.490 32.500 0.031 0.000 0.957 163 K HN 0.764 nan 8.250 nan 0.000 0.474 164 D N -0.708 119.720 120.400 0.046 0.000 3.133 164 D HA -0.119 4.534 4.640 0.022 0.000 0.239 164 D C -0.256 176.080 176.300 0.061 0.000 1.136 164 D CA 1.444 55.476 54.000 0.055 0.000 0.898 164 D CB -1.505 39.320 40.800 0.042 0.000 0.959 164 D HN 1.187 nan 8.370 nan 0.000 0.415 165 A N 1.088 123.957 122.820 0.080 0.000 2.549 165 A HA 0.685 5.018 4.320 0.022 0.000 0.297 165 A C -1.719 175.952 177.584 0.145 0.000 1.061 165 A CA -0.826 51.257 52.037 0.077 0.000 0.690 165 A CB 2.059 21.072 19.000 0.021 0.000 1.287 165 A HN 0.227 nan 8.150 nan 0.000 0.402 166 Y N 1.723 122.022 120.300 -0.002 0.000 2.346 166 Y HA 0.678 5.241 4.550 0.021 0.000 0.332 166 Y C -1.421 174.438 175.900 -0.068 0.000 0.985 166 Y CA -0.767 57.348 58.100 0.025 0.000 1.112 166 Y CB 1.506 40.066 38.460 0.167 0.000 1.170 166 Y HN 0.725 nan 8.280 nan 0.000 0.447 167 L N 6.069 127.026 121.223 -0.444 0.000 2.404 167 L HA 0.896 5.249 4.340 0.022 0.000 0.272 167 L C -1.483 175.091 176.870 -0.493 0.000 0.980 167 L CA -0.499 54.125 54.840 -0.361 0.000 0.836 167 L CB 1.353 43.257 42.059 -0.259 0.000 1.238 167 L HN 0.847 nan 8.230 nan 0.000 0.408 168 A N 5.549 128.164 122.820 -0.341 0.000 2.475 168 A HA 0.806 5.139 4.320 0.022 0.000 0.301 168 A C -1.298 176.179 177.584 -0.179 0.000 1.059 168 A CA -0.562 51.320 52.037 -0.259 0.000 0.710 168 A CB 1.867 20.811 19.000 -0.094 0.000 1.288 168 A HN 0.441 nan 8.150 nan 0.000 0.408 169 I N 1.824 122.278 120.570 -0.195 0.000 2.404 169 I HA 0.465 4.648 4.170 0.022 0.000 0.293 169 I C -0.338 175.822 176.117 0.071 0.000 0.992 169 I CA -0.872 60.360 61.300 -0.114 0.000 1.149 169 I CB 1.018 38.862 38.000 -0.260 0.000 1.315 169 I HN 0.258 nan 8.210 nan 0.000 0.446 170 V N 5.511 125.451 119.914 0.043 0.000 2.398 170 V HA 0.308 4.441 4.120 0.022 0.000 0.286 170 V C 0.270 176.352 176.094 -0.020 0.000 1.026 170 V CA -0.734 61.562 62.300 -0.007 0.000 0.868 170 V CB 1.898 33.665 31.823 -0.093 0.000 0.982 170 V HN 0.753 nan 8.190 nan 0.000 0.443 171 E N 5.086 125.192 120.200 -0.157 0.000 2.146 171 E HA 0.549 4.912 4.350 0.022 0.000 0.282 171 E C -0.716 175.734 176.600 -0.251 0.000 0.989 171 E CA -0.524 55.711 56.400 -0.276 0.000 0.799 171 E CB 1.114 30.340 29.700 -0.790 0.000 1.088 171 E HN 0.719 nan 8.360 nan 0.000 0.397 172 I N 0.635 121.068 120.570 -0.228 0.000 2.947 172 I HA 0.684 4.867 4.170 0.022 0.000 0.314 172 I C -0.380 175.623 176.117 -0.190 0.000 1.028 172 I CA -0.831 60.330 61.300 -0.233 0.000 1.077 172 I CB 1.842 39.650 38.000 -0.320 0.000 1.274 172 I HN 0.495 nan 8.210 nan 0.000 0.485 173 E N 1.221 121.308 120.200 -0.188 0.000 2.390 173 E HA 0.248 4.611 4.350 0.022 0.000 0.280 173 E C -1.276 175.216 176.600 -0.180 0.000 0.992 173 E CA -0.789 55.475 56.400 -0.226 0.000 0.790 173 E CB 1.314 30.830 29.700 -0.306 0.000 1.248 173 E HN 0.849 nan 8.360 nan 0.000 0.447 174 H N 2.296 121.416 119.070 0.085 0.000 2.929 174 H HA 0.046 4.615 4.556 0.021 0.000 0.358 174 H C -0.218 175.246 175.328 0.227 0.000 1.111 174 H CA 0.210 56.435 56.048 0.296 0.000 1.409 174 H CB 0.744 30.795 29.762 0.481 0.000 1.373 174 H HN 0.542 nan 8.280 nan 0.000 0.610 175 D N 0.628 121.252 120.400 0.373 0.000 2.194 175 D HA -0.038 4.615 4.640 0.022 0.000 0.204 175 D C 0.544 176.982 176.300 0.231 0.000 0.964 175 D CA 1.366 55.498 54.000 0.220 0.000 0.846 175 D CB 0.359 41.280 40.800 0.201 0.000 0.962 175 D HN 0.673 nan 8.370 nan 0.000 0.490 176 S N -1.105 114.798 115.700 0.338 0.000 2.643 176 S HA 0.404 4.887 4.470 0.022 0.000 0.266 176 S C -0.890 173.827 174.600 0.195 0.000 1.130 176 S CA -0.966 57.389 58.200 0.258 0.000 0.817 176 S CB 1.807 65.090 63.200 0.137 0.000 1.107 176 S HN -0.027 nan 8.310 nan 0.000 0.471 177 V N -1.120 118.837 119.914 0.071 0.000 2.919 177 V HA 0.959 5.092 4.120 0.022 0.000 0.316 177 V C -1.476 174.580 176.094 -0.062 0.000 1.077 177 V CA -0.372 61.877 62.300 -0.085 0.000 0.977 177 V CB 1.777 33.491 31.823 -0.181 0.000 1.039 177 V HN 1.098 nan 8.190 nan 0.000 0.441 178 D N 1.989 122.328 120.400 -0.101 0.000 2.548 178 D HA 0.499 5.152 4.640 0.022 0.000 0.214 178 D C 0.435 176.686 176.300 -0.082 0.000 1.345 178 D CA 0.216 54.177 54.000 -0.066 0.000 0.945 178 D CB 1.947 42.725 40.800 -0.036 0.000 1.499 178 D HN 0.930 nan 8.370 nan 0.000 0.579 179 A N 2.581 125.354 122.820 -0.078 0.000 2.216 179 A HA 0.055 4.388 4.320 0.022 0.000 0.214 179 A C 1.732 179.289 177.584 -0.045 0.000 1.160 179 A CA 2.144 54.137 52.037 -0.073 0.000 0.725 179 A CB -0.265 18.699 19.000 -0.060 0.000 0.784 179 A HN 0.609 nan 8.150 nan 0.000 0.472 180 Q N -0.596 119.183 119.800 -0.036 0.000 2.384 180 Q HA 0.466 4.819 4.340 0.022 0.000 0.207 180 Q C 0.946 176.935 176.000 -0.018 0.000 0.904 180 Q CA 0.649 56.437 55.803 -0.025 0.000 0.933 180 Q CB -1.129 27.594 28.738 -0.024 0.000 1.077 180 Q HN 1.092 nan 8.270 nan 0.000 0.522 181 V N -0.141 119.767 119.914 -0.010 0.000 3.003 181 V HA 0.575 4.708 4.120 0.022 0.000 0.305 181 V C 0.575 176.715 176.094 0.077 0.000 1.078 181 V CA -0.655 61.657 62.300 0.020 0.000 1.083 181 V CB 1.009 32.859 31.823 0.046 0.000 1.039 181 V HN 0.614 nan 8.190 nan 0.000 0.481 182 S N 3.454 119.229 115.700 0.125 0.000 2.558 182 S HA 0.296 4.779 4.470 0.022 0.000 0.288 182 S C -0.092 174.700 174.600 0.320 0.000 1.318 182 S CA -0.571 57.753 58.200 0.206 0.000 1.056 182 S CB -0.206 63.108 63.200 0.190 0.000 0.853 182 S HN 0.715 nan 8.310 nan 0.000 0.505 183 L N 2.204 123.516 121.223 0.148 0.000 2.456 183 L HA 0.256 4.609 4.340 0.022 0.000 0.272 183 L C 0.345 177.226 176.870 0.017 0.000 1.189 183 L CA -0.385 54.471 54.840 0.027 0.000 0.846 183 L CB 0.088 42.147 42.059 0.001 0.000 1.111 183 L HN 0.643 nan 8.230 nan 0.000 0.475 184 I N 4.840 125.223 120.570 -0.311 0.000 2.517 184 I HA 0.086 4.269 4.170 0.022 0.000 0.285 184 I C -1.858 174.175 176.117 -0.140 0.000 1.106 184 I CA -1.606 59.405 61.300 -0.481 0.000 1.402 184 I CB 0.277 37.820 38.000 -0.763 0.000 1.399 184 I HN 0.336 nan 8.210 nan 0.000 0.535 185 P HA 0.046 nan 4.420 nan 0.000 0.266 185 P C -0.817 176.478 177.300 -0.009 0.000 1.193 185 P CA 0.056 63.168 63.100 0.020 0.000 0.770 185 P CB 0.494 32.230 31.700 0.061 0.000 0.836 186 K N 0.941 121.340 120.400 -0.002 0.000 2.156 186 K HA 0.394 4.727 4.320 0.022 0.000 0.250 186 K C 1.677 178.281 176.600 0.007 0.000 0.955 186 K CA -0.559 55.726 56.287 -0.002 0.000 0.855 186 K CB 1.072 33.569 32.500 -0.005 0.000 1.101 186 K HN 0.462 nan 8.250 nan 0.000 0.434 187 G N 0.017 108.821 108.800 0.008 0.000 2.498 187 G HA2 -0.216 3.757 3.960 0.022 0.000 0.219 187 G HA3 -0.216 3.757 3.960 0.022 0.000 0.219 187 G C 1.138 176.044 174.900 0.010 0.000 1.119 187 G CA 1.309 46.416 45.100 0.010 0.000 0.766 187 G HN 0.716 nan 8.290 nan 0.000 0.552 188 T N -1.787 112.771 114.554 0.008 0.000 3.100 188 T HA 0.121 4.484 4.350 0.022 0.000 0.253 188 T C 0.319 175.023 174.700 0.007 0.000 1.118 188 T CA -0.257 61.848 62.100 0.007 0.000 1.058 188 T CB 0.186 69.058 68.868 0.006 0.000 0.953 188 T HN -0.000 nan 8.240 nan 0.000 0.515 189 D N 2.432 122.837 120.400 0.009 0.000 2.458 189 D HA 0.392 5.045 4.640 0.022 0.000 0.243 189 D C 1.267 177.573 176.300 0.010 0.000 1.146 189 D CA 1.023 55.029 54.000 0.010 0.000 0.877 189 D CB 0.323 41.131 40.800 0.013 0.000 1.176 189 D HN 0.490 nan 8.370 nan 0.000 0.461 190 G N 1.537 110.342 108.800 0.008 0.000 2.359 190 G HA2 -0.020 3.953 3.960 0.022 0.000 0.298 190 G HA3 -0.020 3.953 3.960 0.022 0.000 0.298 190 G C 1.054 175.958 174.900 0.007 0.000 1.030 190 G CA 1.294 46.398 45.100 0.008 0.000 1.149 190 G HN 1.079 nan 8.290 nan 0.000 0.512 191 R N -0.023 120.481 120.500 0.006 0.000 2.376 191 R HA 0.299 4.652 4.340 0.022 0.000 0.082 191 R C 1.821 178.125 176.300 0.007 0.000 0.917 191 R CA 3.125 59.229 56.100 0.006 0.000 1.718 191 R CB -2.184 28.120 30.300 0.005 0.000 0.497 191 R HN 3.000 nan 8.270 nan 0.000 0.695 192 A N 0.000 122.824 122.820 0.007 0.000 2.254 192 A HA 0.000 4.333 4.320 0.022 0.000 0.244 192 A CA 0.000 52.042 52.037 0.008 0.000 0.836 192 A CB 0.000 19.005 19.000 0.009 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486