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 1ci0_1_A DATA FIRST_RESID 24 DATA SEQUENCE FTLNEKQLTD DPIDLFTKWF NEAKEDPRET LPEAITFSSA ELPSGRVSSR DATA SEQUENCE ILLFKELDHR GFTIYSNWGT SRKAHDIATN PNAAIVFFWK DLQRQVRVEG DATA SEQUENCE ITEHVNRETS ERYFKTRPRG SKIGAWASRQ SDVIKNREEL DELTQKNTER DATA SEQUENCE FKDAEDIPCP DYWGGLRIVP LEIEFWQGRP SRLHDRFVYR RKTENDPWKV DATA SEQUENCE VRLAP 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 24 F HA 0.000 nan 4.527 nan 0.000 0.279 24 F C 0.000 175.793 175.800 -0.012 0.000 0.967 24 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 24 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 25 T N -0.622 114.007 114.554 0.125 0.000 2.930 25 T HA 0.816 5.154 4.350 -0.020 0.000 0.290 25 T C -1.362 173.437 174.700 0.165 0.000 1.052 25 T CA -0.929 61.249 62.100 0.132 0.000 1.017 25 T CB 2.839 71.764 68.868 0.095 0.000 1.137 25 T HN 0.013 nan 8.240 nan 0.000 0.511 26 L N 2.295 123.646 121.223 0.214 0.000 2.476 26 L HA 0.692 5.020 4.340 -0.020 0.000 0.269 26 L C -1.871 175.182 176.870 0.304 0.000 0.965 26 L CA -0.517 54.492 54.840 0.282 0.000 0.845 26 L CB 1.485 43.815 42.059 0.451 0.000 1.259 26 L HN 0.990 nan 8.230 nan 0.000 0.403 27 N N 1.915 120.707 118.700 0.154 0.000 2.357 27 N HA 0.470 5.198 4.740 -0.020 0.000 0.284 27 N C 0.248 175.703 175.510 -0.091 0.000 1.236 27 N CA -0.858 52.283 53.050 0.153 0.000 0.774 27 N CB 0.868 39.419 38.487 0.106 0.000 1.534 27 N HN 0.383 nan 8.380 nan 0.000 0.478 28 E N 0.650 120.833 120.200 -0.029 0.000 2.164 28 E HA -0.294 4.044 4.350 -0.020 0.000 0.206 28 E C 0.711 177.210 176.600 -0.169 0.000 1.032 28 E CA 1.916 58.216 56.400 -0.168 0.000 0.832 28 E CB -0.149 29.564 29.700 0.021 0.000 0.742 28 E HN 0.568 nan 8.360 nan 0.000 0.460 29 K N 0.279 120.628 120.400 -0.084 0.000 2.152 29 K HA -0.189 4.118 4.320 -0.020 0.000 0.206 29 K C 2.126 178.667 176.600 -0.098 0.000 1.048 29 K CA 1.531 57.776 56.287 -0.071 0.000 0.933 29 K CB -0.155 32.324 32.500 -0.035 0.000 0.721 29 K HN 0.308 nan 8.250 nan 0.000 0.447 30 Q N 0.666 120.392 119.800 -0.125 0.000 2.311 30 Q HA 0.056 4.384 4.340 -0.020 0.000 0.203 30 Q C 0.431 176.309 176.000 -0.203 0.000 0.954 30 Q CA 0.156 55.881 55.803 -0.130 0.000 0.885 30 Q CB -0.084 28.602 28.738 -0.086 0.000 0.963 30 Q HN 0.295 nan 8.270 nan 0.000 0.471 31 L N 2.743 123.793 121.223 -0.287 0.000 2.525 31 L HA -0.004 4.324 4.340 -0.020 0.000 0.278 31 L C 0.843 177.613 176.870 -0.166 0.000 1.218 31 L CA 0.090 54.749 54.840 -0.301 0.000 0.878 31 L CB 0.017 41.846 42.059 -0.384 0.000 1.127 31 L HN 0.193 nan 8.230 nan 0.000 0.492 32 T N -2.196 112.280 114.554 -0.129 0.000 2.910 32 T HA 0.227 4.564 4.350 -0.020 0.000 0.279 32 T C 0.496 175.208 174.700 0.020 0.000 0.989 32 T CA -0.844 61.207 62.100 -0.081 0.000 0.968 32 T CB 1.761 70.546 68.868 -0.138 0.000 1.135 32 T HN 0.445 nan 8.240 nan 0.000 0.562 33 D N -0.036 120.376 120.400 0.020 0.000 2.110 33 D HA 0.058 4.685 4.640 -0.020 0.000 0.202 33 D C 0.255 176.617 176.300 0.103 0.000 0.975 33 D CA 1.011 55.060 54.000 0.082 0.000 0.839 33 D CB -0.090 40.748 40.800 0.063 0.000 0.996 33 D HN 0.624 nan 8.370 nan 0.000 0.464 34 D N -0.045 120.356 120.400 0.001 0.000 2.347 34 D HA 0.088 4.716 4.640 -0.020 0.000 0.235 34 D C -1.684 174.421 176.300 -0.324 0.000 1.149 34 D CA -2.169 51.780 54.000 -0.085 0.000 0.850 34 D CB 1.741 42.537 40.800 -0.006 0.000 1.061 34 D HN -0.085 nan 8.370 nan 0.000 0.487 35 P HA -0.203 nan 4.420 nan 0.000 0.217 35 P C 1.663 178.745 177.300 -0.364 0.000 1.148 35 P CA 0.599 63.069 63.100 -1.050 0.000 0.834 35 P CB 0.361 31.097 31.700 -1.607 0.000 0.783 36 I N 0.546 120.979 120.570 -0.229 0.000 2.423 36 I HA -0.195 3.963 4.170 -0.020 0.000 0.254 36 I C 1.827 177.963 176.117 0.031 0.000 1.151 36 I CA 1.313 62.590 61.300 -0.037 0.000 1.421 36 I CB -1.513 36.455 38.000 -0.053 0.000 1.079 36 I HN 0.025 nan 8.210 nan 0.000 0.431 37 D N 0.399 120.761 120.400 -0.063 0.000 2.077 37 D HA -0.153 4.475 4.640 -0.020 0.000 0.196 37 D C 2.203 178.454 176.300 -0.082 0.000 0.986 37 D CA 0.848 54.817 54.000 -0.053 0.000 0.829 37 D CB -0.359 40.392 40.800 -0.082 0.000 0.983 37 D HN 0.177 nan 8.370 nan 0.000 0.453 38 L N 0.539 121.622 121.223 -0.233 0.000 2.127 38 L HA -0.135 4.193 4.340 -0.020 0.000 0.211 38 L C 2.031 178.789 176.870 -0.187 0.000 1.089 38 L CA 1.218 55.805 54.840 -0.421 0.000 0.757 38 L CB -0.737 40.703 42.059 -1.032 0.000 0.899 38 L HN -0.060 nan 8.230 nan 0.000 0.434 39 F N 0.030 119.987 119.950 0.012 0.000 2.084 39 F HA -0.208 4.306 4.527 -0.021 0.000 0.296 39 F C 2.353 178.271 175.800 0.197 0.000 1.111 39 F CA 2.211 60.336 58.000 0.208 0.000 1.224 39 F CB -0.911 38.169 39.000 0.134 0.000 0.991 39 F HN 0.127 nan 8.300 nan 0.000 0.471 40 T N 0.465 115.043 114.554 0.040 0.000 2.699 40 T HA -0.307 4.031 4.350 -0.020 0.000 0.268 40 T C 1.863 176.545 174.700 -0.030 0.000 1.036 40 T CA 1.918 64.027 62.100 0.014 0.000 1.147 40 T CB -0.508 68.429 68.868 0.116 0.000 0.862 40 T HN 0.281 nan 8.240 nan 0.000 0.446 41 K N 0.004 120.404 120.400 0.001 0.000 2.001 41 K HA -0.174 4.133 4.320 -0.020 0.000 0.214 41 K C 2.046 178.687 176.600 0.069 0.000 1.050 41 K CA 1.631 57.935 56.287 0.027 0.000 0.934 41 K CB -0.394 32.137 32.500 0.053 0.000 0.718 41 K HN 0.312 nan 8.250 nan 0.000 0.443 42 W N 0.072 121.263 121.300 -0.182 0.000 2.358 42 W HA -0.113 4.536 4.660 -0.019 0.000 0.303 42 W C 2.143 178.381 176.519 -0.468 0.000 1.208 42 W CA 0.786 58.001 57.345 -0.216 0.000 1.274 42 W CB -0.960 28.526 29.460 0.043 0.000 1.138 42 W HN 0.147 nan 8.180 nan 0.000 0.515 43 F N 1.817 121.479 119.950 -0.480 0.000 2.113 43 F HA -0.212 4.302 4.527 -0.021 0.000 0.297 43 F C 2.044 177.601 175.800 -0.405 0.000 1.103 43 F CA 1.693 59.322 58.000 -0.618 0.000 1.248 43 F CB -0.967 37.600 39.000 -0.723 0.000 0.999 43 F HN -0.216 nan 8.300 nan 0.000 0.475 44 N N 0.835 119.344 118.700 -0.318 0.000 2.149 44 N HA -0.191 4.537 4.740 -0.020 0.000 0.188 44 N C 1.754 177.056 175.510 -0.348 0.000 1.019 44 N CA 1.698 54.550 53.050 -0.329 0.000 0.857 44 N CB -0.563 37.824 38.487 -0.166 0.000 0.997 44 N HN 0.509 nan 8.380 nan 0.000 0.426 45 E N 0.814 120.816 120.200 -0.329 0.000 2.077 45 E HA -0.093 4.245 4.350 -0.020 0.000 0.193 45 E C 1.959 178.314 176.600 -0.409 0.000 0.989 45 E CA 1.092 57.294 56.400 -0.331 0.000 0.800 45 E CB -0.107 29.388 29.700 -0.342 0.000 0.746 45 E HN 0.367 nan 8.360 nan 0.000 0.452 46 A N 1.621 124.072 122.820 -0.615 0.000 1.933 46 A HA -0.210 4.098 4.320 -0.020 0.000 0.218 46 A C 1.962 179.260 177.584 -0.477 0.000 1.175 46 A CA 1.491 53.098 52.037 -0.715 0.000 0.628 46 A CB -0.237 17.947 19.000 -1.360 0.000 0.814 46 A HN 0.036 nan 8.150 nan 0.000 0.444 47 K N -0.319 119.771 120.400 -0.516 0.000 2.097 47 K HA -0.081 4.227 4.320 -0.020 0.000 0.205 47 K C 1.914 178.367 176.600 -0.246 0.000 1.050 47 K CA 1.259 57.321 56.287 -0.376 0.000 0.938 47 K CB -0.049 32.175 32.500 -0.460 0.000 0.718 47 K HN 0.366 nan 8.250 nan 0.000 0.442 48 E N 1.189 121.240 120.200 -0.248 0.000 2.106 48 E HA -0.117 4.221 4.350 -0.020 0.000 0.192 48 E C 0.313 176.828 176.600 -0.141 0.000 0.984 48 E CA 0.761 57.057 56.400 -0.173 0.000 0.806 48 E CB -0.296 29.302 29.700 -0.169 0.000 0.750 48 E HN 0.254 nan 8.360 nan 0.000 0.458 49 D N 1.271 121.573 120.400 -0.162 0.000 2.371 49 D HA 0.001 4.628 4.640 -0.020 0.000 0.256 49 D C -1.576 174.670 176.300 -0.089 0.000 1.193 49 D CA -1.587 52.346 54.000 -0.113 0.000 0.881 49 D CB 1.515 42.246 40.800 -0.114 0.000 1.143 49 D HN -0.083 nan 8.370 nan 0.000 0.473 50 P HA 0.003 nan 4.420 nan 0.000 0.233 50 P C 1.124 178.407 177.300 -0.029 0.000 1.167 50 P CA 0.399 63.474 63.100 -0.041 0.000 0.770 50 P CB 0.526 32.206 31.700 -0.034 0.000 0.837 51 R N -0.221 120.260 120.500 -0.031 0.000 2.093 51 R HA 0.029 4.356 4.340 -0.020 0.000 0.224 51 R C 0.575 176.868 176.300 -0.012 0.000 1.101 51 R CA 0.678 56.765 56.100 -0.022 0.000 0.979 51 R CB -0.043 30.240 30.300 -0.027 0.000 0.877 51 R HN 0.096 nan 8.270 nan 0.000 0.441 52 E N 0.844 121.032 120.200 -0.020 0.000 1.963 52 E HA 0.005 4.342 4.350 -0.020 0.000 0.274 52 E C 0.548 177.162 176.600 0.024 0.000 1.061 52 E CA 0.082 56.492 56.400 0.017 0.000 0.847 52 E CB 1.455 31.136 29.700 -0.031 0.000 1.083 52 E HN 0.226 nan 8.360 nan 0.000 0.402 53 T N 0.456 115.039 114.554 0.050 0.000 3.088 53 T HA 0.031 4.369 4.350 -0.020 0.000 0.259 53 T C 0.711 175.465 174.700 0.089 0.000 1.122 53 T CA 0.016 62.146 62.100 0.050 0.000 1.095 53 T CB 0.162 69.053 68.868 0.040 0.000 0.930 53 T HN 0.139 nan 8.240 nan 0.000 0.508 54 L N 2.039 123.352 121.223 0.149 0.000 2.527 54 L HA 0.444 4.772 4.340 -0.020 0.000 0.261 54 L C -2.237 174.847 176.870 0.356 0.000 1.534 54 L CA -1.775 53.190 54.840 0.208 0.000 0.757 54 L CB 1.737 43.898 42.059 0.169 0.000 0.999 54 L HN -0.177 nan 8.230 nan 0.000 0.517 55 P HA -0.116 nan 4.420 nan 0.000 0.228 55 P C 0.281 178.281 177.300 1.166 0.000 1.151 55 P CA 1.036 64.623 63.100 0.811 0.000 0.770 55 P CB 0.401 32.317 31.700 0.361 0.000 0.786 56 E N -0.159 120.559 120.200 0.864 0.000 2.474 56 E HA 0.246 4.584 4.350 -0.020 0.000 0.194 56 E C 1.003 177.944 176.600 0.569 0.000 1.041 56 E CA -0.101 56.846 56.400 0.912 0.000 0.874 56 E CB -0.658 29.483 29.700 0.734 0.000 0.914 56 E HN 0.162 nan 8.360 nan 0.000 0.498 57 A N 2.096 125.165 122.820 0.415 0.000 2.488 57 A HA 0.469 4.776 4.320 -0.020 0.000 0.249 57 A C 0.328 177.954 177.584 0.070 0.000 1.083 57 A CA -0.195 51.971 52.037 0.216 0.000 0.768 57 A CB -0.475 18.635 19.000 0.184 0.000 1.017 57 A HN 0.408 nan 8.150 nan 0.000 0.496 58 I N -1.596 118.948 120.570 -0.043 0.000 3.195 58 I HA 0.654 4.812 4.170 -0.020 0.000 0.313 58 I C -0.586 175.474 176.117 -0.096 0.000 1.237 58 I CA -0.819 60.345 61.300 -0.227 0.000 0.963 58 I CB 2.297 40.000 38.000 -0.495 0.000 1.278 58 I HN 0.312 nan 8.210 nan 0.000 0.460 59 T N 2.876 117.355 114.554 -0.125 0.000 2.756 59 T HA 0.411 4.749 4.350 -0.020 0.000 0.290 59 T C -0.984 173.703 174.700 -0.022 0.000 0.985 59 T CA 0.006 62.076 62.100 -0.051 0.000 0.955 59 T CB 0.453 69.271 68.868 -0.083 0.000 0.930 59 T HN 0.411 nan 8.240 nan 0.000 0.451 60 F N 3.805 123.702 119.950 -0.089 0.000 2.350 60 F HA 0.468 4.982 4.527 -0.022 0.000 0.365 60 F C 0.177 175.949 175.800 -0.046 0.000 1.122 60 F CA -0.513 57.452 58.000 -0.059 0.000 1.139 60 F CB 0.445 39.455 39.000 0.016 0.000 1.220 60 F HN 0.390 nan 8.300 nan 0.000 0.499 61 S N 3.739 119.199 115.700 -0.399 0.000 2.541 61 S HA 0.733 5.191 4.470 -0.020 0.000 0.283 61 S C -0.508 173.835 174.600 -0.428 0.000 1.196 61 S CA -0.654 57.370 58.200 -0.294 0.000 1.062 61 S CB 1.499 64.564 63.200 -0.226 0.000 1.009 61 S HN 0.736 nan 8.310 nan 0.000 0.502 62 S N 0.545 116.130 115.700 -0.193 0.000 2.671 62 S HA 0.940 5.398 4.470 -0.020 0.000 0.277 62 S C -1.148 173.419 174.600 -0.055 0.000 1.165 62 S CA -0.968 57.154 58.200 -0.130 0.000 0.822 62 S CB 1.600 64.821 63.200 0.034 0.000 1.150 62 S HN 1.165 nan 8.310 nan 0.000 0.479 63 A N 0.504 123.306 122.820 -0.030 0.000 2.574 63 A HA 0.703 5.011 4.320 -0.020 0.000 0.297 63 A C -0.894 176.695 177.584 0.008 0.000 1.062 63 A CA -0.632 51.396 52.037 -0.015 0.000 0.686 63 A CB 1.368 20.346 19.000 -0.036 0.000 1.285 63 A HN 1.004 nan 8.150 nan 0.000 0.403 64 E N 2.422 122.632 120.200 0.016 0.000 2.129 64 E HA 0.235 4.573 4.350 -0.020 0.000 0.283 64 E C 0.093 176.699 176.600 0.009 0.000 1.080 64 E CA -0.703 55.712 56.400 0.025 0.000 0.867 64 E CB 0.540 30.258 29.700 0.030 0.000 1.056 64 E HN 0.559 nan 8.360 nan 0.000 0.404 65 L N 6.813 128.041 121.223 0.009 0.000 2.043 65 L HA -0.097 4.231 4.340 -0.020 0.000 0.212 65 L C -0.885 175.984 176.870 -0.002 0.000 1.075 65 L CA 1.860 56.700 54.840 0.000 0.000 0.752 65 L CB -1.450 40.610 42.059 0.001 0.000 0.891 65 L HN 0.662 nan 8.230 nan 0.000 0.432 66 P HA -0.103 nan 4.420 nan 0.000 0.212 66 P C 2.010 179.307 177.300 -0.005 0.000 1.180 66 P CA 1.916 65.015 63.100 -0.003 0.000 0.902 66 P CB -0.353 31.345 31.700 -0.003 0.000 0.778 67 S N -1.008 114.690 115.700 -0.003 0.000 2.382 67 S HA 0.030 4.488 4.470 -0.020 0.000 0.228 67 S C 1.730 176.326 174.600 -0.007 0.000 1.027 67 S CA 1.282 59.480 58.200 -0.004 0.000 0.991 67 S CB -1.672 61.526 63.200 -0.002 0.000 0.823 67 S HN 0.426 nan 8.310 nan 0.000 0.469 68 G N 1.115 109.911 108.800 -0.007 0.000 2.149 68 G HA2 -0.271 3.676 3.960 -0.020 0.000 0.235 68 G HA3 -0.271 3.676 3.960 -0.020 0.000 0.235 68 G C -0.046 174.846 174.900 -0.013 0.000 1.018 68 G CA 0.124 45.217 45.100 -0.012 0.000 0.728 68 G HN 0.806 nan 8.290 nan 0.000 0.508 69 R N 0.050 120.546 120.500 -0.007 0.000 2.308 69 R HA 0.548 4.875 4.340 -0.020 0.000 0.305 69 R C 0.217 176.512 176.300 -0.008 0.000 1.053 69 R CA -0.405 55.691 56.100 -0.006 0.000 0.957 69 R CB 0.812 31.112 30.300 0.001 0.000 1.022 69 R HN 0.103 nan 8.270 nan 0.000 0.461 70 V N 3.805 123.710 119.914 -0.016 0.000 2.427 70 V HA 0.393 4.501 4.120 -0.020 0.000 0.286 70 V C -0.062 176.022 176.094 -0.016 0.000 1.034 70 V CA -0.578 61.708 62.300 -0.024 0.000 0.893 70 V CB 1.338 33.138 31.823 -0.039 0.000 0.982 70 V HN 0.955 nan 8.190 nan 0.000 0.452 71 S N 2.820 118.514 115.700 -0.010 0.000 2.570 71 S HA 0.933 5.391 4.470 -0.020 0.000 0.286 71 S C -0.550 174.050 174.600 0.001 0.000 1.099 71 S CA -0.210 57.992 58.200 0.003 0.000 0.913 71 S CB 2.196 65.411 63.200 0.025 0.000 1.085 71 S HN 1.419 nan 8.310 nan 0.000 0.480 72 S N 1.333 117.038 115.700 0.008 0.000 2.550 72 S HA 0.881 5.339 4.470 -0.020 0.000 0.270 72 S C -1.125 173.491 174.600 0.028 0.000 1.145 72 S CA -0.972 57.236 58.200 0.014 0.000 0.852 72 S CB 1.868 65.051 63.200 -0.028 0.000 1.119 72 S HN 1.382 nan 8.310 nan 0.000 0.465 73 R N 1.100 121.633 120.500 0.056 0.000 2.716 73 R HA 0.515 4.842 4.340 -0.020 0.000 0.271 73 R C -1.726 174.602 176.300 0.047 0.000 1.028 73 R CA -0.948 55.174 56.100 0.036 0.000 0.883 73 R CB 0.441 30.752 30.300 0.019 0.000 1.250 73 R HN 0.583 nan 8.270 nan 0.000 0.465 74 I N 2.512 123.097 120.570 0.025 0.000 2.428 74 I HA 0.431 4.589 4.170 -0.020 0.000 0.289 74 I C 0.394 176.527 176.117 0.027 0.000 1.019 74 I CA -0.590 60.728 61.300 0.030 0.000 1.351 74 I CB 0.809 38.827 38.000 0.029 0.000 1.412 74 I HN 0.525 nan 8.210 nan 0.000 0.513 75 L N 5.599 126.847 121.223 0.041 0.000 2.389 75 L HA 0.572 4.900 4.340 -0.020 0.000 0.249 75 L C -0.928 175.995 176.870 0.088 0.000 1.083 75 L CA -0.925 53.939 54.840 0.039 0.000 0.876 75 L CB 2.325 44.385 42.059 0.001 0.000 1.489 75 L HN 0.259 nan 8.230 nan 0.000 0.412 76 L N 0.979 122.276 121.223 0.124 0.000 2.317 76 L HA 0.433 4.761 4.340 -0.020 0.000 0.281 76 L C -0.801 176.226 176.870 0.262 0.000 1.024 76 L CA -0.448 54.511 54.840 0.198 0.000 0.810 76 L CB 1.773 43.941 42.059 0.182 0.000 1.240 76 L HN 0.329 nan 8.230 nan 0.000 0.427 77 F N 3.019 123.090 119.950 0.202 0.000 2.443 77 F HA 0.216 4.730 4.527 -0.022 0.000 0.353 77 F C 0.861 176.841 175.800 0.301 0.000 1.101 77 F CA -0.210 57.944 58.000 0.257 0.000 1.226 77 F CB 1.017 40.255 39.000 0.397 0.000 1.140 77 F HN 0.502 nan 8.300 nan 0.000 0.557 78 K N 3.826 123.924 120.400 -0.504 0.000 2.157 78 K HA 0.213 4.521 4.320 -0.020 0.000 0.207 78 K C -0.514 175.619 176.600 -0.779 0.000 1.030 78 K CA 0.934 56.975 56.287 -0.410 0.000 0.965 78 K CB -0.051 32.440 32.500 -0.015 0.000 0.877 78 K HN 0.800 nan 8.250 nan 0.000 0.460 79 E N -0.397 119.257 120.200 -0.910 0.000 2.411 79 E HA 0.137 4.474 4.350 -0.020 0.000 0.279 79 E C -1.347 175.229 176.600 -0.040 0.000 1.132 79 E CA -0.778 55.340 56.400 -0.470 0.000 0.876 79 E CB 0.386 30.014 29.700 -0.120 0.000 1.335 79 E HN 0.120 nan 8.360 nan 0.000 0.436 80 L N 1.122 122.429 121.223 0.141 0.000 2.416 80 L HA 0.516 4.844 4.340 -0.020 0.000 0.262 80 L C 0.086 176.968 176.870 0.021 0.000 1.093 80 L CA -0.403 54.439 54.840 0.004 0.000 0.801 80 L CB 0.505 42.483 42.059 -0.135 0.000 1.191 80 L HN 0.698 nan 8.230 nan 0.000 0.459 81 D N -2.447 117.930 120.400 -0.037 0.000 2.837 81 D HA 0.118 4.746 4.640 -0.020 0.000 0.294 81 D C 0.839 177.106 176.300 -0.056 0.000 1.158 81 D CA -0.499 53.501 54.000 -0.001 0.000 1.073 81 D CB 0.056 40.842 40.800 -0.023 0.000 1.419 81 D HN 0.609 nan 8.370 nan 0.000 0.584 82 H N -0.345 118.746 119.070 0.035 0.000 2.460 82 H HA -0.008 4.556 4.556 0.014 0.000 0.297 82 H C 0.945 176.292 175.328 0.031 0.000 1.103 82 H CA 1.354 57.420 56.048 0.031 0.000 1.292 82 H CB 0.011 29.792 29.762 0.031 0.000 1.376 82 H HN 0.322 nan 8.280 nan 0.000 0.531 83 R N -0.064 120.225 120.500 -0.351 0.000 2.310 83 R HA 0.337 4.665 4.340 -0.020 0.000 0.199 83 R C 0.907 177.162 176.300 -0.074 0.000 0.891 83 R CA 0.488 56.492 56.100 -0.159 0.000 1.060 83 R CB 1.476 31.664 30.300 -0.187 0.000 1.188 83 R HN 0.412 nan 8.270 nan 0.000 0.607 84 G N -0.491 108.243 108.800 -0.110 0.000 2.578 84 G HA2 0.310 4.258 3.960 -0.020 0.000 0.302 84 G HA3 0.310 4.258 3.960 -0.020 0.000 0.302 84 G C -1.606 173.273 174.900 -0.036 0.000 1.243 84 G CA -0.826 44.277 45.100 0.006 0.000 0.843 84 G HN -0.057 nan 8.290 nan 0.000 0.486 85 F N 1.753 121.701 119.950 -0.003 0.000 2.411 85 F HA 0.558 5.076 4.527 -0.016 0.000 0.350 85 F C 1.151 177.036 175.800 0.140 0.000 1.114 85 F CA -0.400 57.679 58.000 0.133 0.000 1.135 85 F CB 1.833 40.857 39.000 0.040 0.000 1.120 85 F HN 0.426 nan 8.300 nan 0.000 0.495 86 T N 1.846 116.599 114.554 0.330 0.000 2.859 86 T HA 0.869 5.206 4.350 -0.020 0.000 0.281 86 T C -0.647 174.147 174.700 0.156 0.000 1.005 86 T CA -0.632 61.542 62.100 0.123 0.000 1.025 86 T CB 1.272 70.184 68.868 0.073 0.000 0.977 86 T HN 0.374 nan 8.240 nan 0.000 0.458 87 I N 2.018 122.594 120.570 0.010 0.000 2.656 87 I HA 0.404 4.562 4.170 -0.020 0.000 0.292 87 I C -1.417 174.720 176.117 0.034 0.000 1.144 87 I CA -1.016 60.367 61.300 0.138 0.000 1.038 87 I CB 2.154 40.257 38.000 0.171 0.000 1.244 87 I HN 0.619 nan 8.210 nan 0.000 0.420 88 Y N 3.999 124.351 120.300 0.086 0.000 2.360 88 Y HA 0.789 5.325 4.550 -0.023 0.000 0.337 88 Y C 0.520 176.308 175.900 -0.187 0.000 1.039 88 Y CA -0.290 57.779 58.100 -0.051 0.000 1.109 88 Y CB 2.021 40.418 38.460 -0.105 0.000 1.201 88 Y HN 0.667 nan 8.280 nan 0.000 0.458 89 S N 1.750 117.176 115.700 -0.457 0.000 2.715 89 S HA 0.242 4.700 4.470 -0.020 0.000 0.284 89 S C -1.920 172.085 174.600 -0.991 0.000 1.216 89 S CA -1.034 56.740 58.200 -0.710 0.000 0.970 89 S CB 0.705 63.358 63.200 -0.912 0.000 1.273 89 S HN 0.604 nan 8.310 nan 0.000 0.509 90 N N 0.961 119.223 118.700 -0.730 0.000 2.437 90 N HA 0.278 5.006 4.740 -0.020 0.000 0.243 90 N C -1.223 173.928 175.510 -0.598 0.000 1.041 90 N CA -0.284 52.538 53.050 -0.380 0.000 0.940 90 N CB 0.095 38.505 38.487 -0.127 0.000 1.133 90 N HN 0.668 nan 8.380 nan 0.000 0.506 91 W N 2.579 123.832 121.300 -0.079 0.000 2.937 91 W HA 0.438 5.088 4.660 -0.016 0.000 0.435 91 W C 1.316 177.866 176.519 0.051 0.000 0.912 91 W CA -0.761 56.561 57.345 -0.039 0.000 2.209 91 W CB 0.765 30.210 29.460 -0.025 0.000 1.144 91 W HN 0.643 nan 8.180 nan 0.000 0.762 92 G N -0.675 108.212 108.800 0.145 0.000 2.766 92 G HA2 -0.070 3.877 3.960 -0.020 0.000 0.201 92 G HA3 -0.070 3.877 3.960 -0.020 0.000 0.201 92 G C 1.260 176.152 174.900 -0.014 0.000 1.177 92 G CA 1.004 46.181 45.100 0.129 0.000 0.773 92 G HN 0.102 nan 8.290 nan 0.000 0.648 93 T N 1.012 115.486 114.554 -0.134 0.000 3.057 93 T HA 0.170 4.508 4.350 -0.020 0.000 0.254 93 T C 1.556 176.000 174.700 -0.426 0.000 1.094 93 T CA 1.111 63.069 62.100 -0.236 0.000 1.088 93 T CB -0.463 68.255 68.868 -0.250 0.000 0.934 93 T HN 0.458 nan 8.240 nan 0.000 0.497 94 S N 0.608 116.081 115.700 -0.378 0.000 2.608 94 S HA 0.322 4.780 4.470 -0.020 0.000 0.261 94 S C 1.263 175.619 174.600 -0.406 0.000 1.314 94 S CA -0.446 57.551 58.200 -0.338 0.000 0.992 94 S CB 1.196 64.217 63.200 -0.299 0.000 0.935 94 S HN 0.449 nan 8.310 nan 0.000 0.564 95 R N 1.848 122.221 120.500 -0.212 0.000 2.073 95 R HA -0.151 4.177 4.340 -0.020 0.000 0.234 95 R C 2.172 178.453 176.300 -0.033 0.000 1.134 95 R CA 2.411 58.460 56.100 -0.086 0.000 0.952 95 R CB -0.870 29.418 30.300 -0.021 0.000 0.850 95 R HN 0.890 nan 8.270 nan 0.000 0.433 96 K N -0.284 120.096 120.400 -0.034 0.000 2.152 96 K HA -0.040 4.268 4.320 -0.020 0.000 0.206 96 K C 2.018 178.723 176.600 0.175 0.000 1.048 96 K CA 1.495 57.845 56.287 0.105 0.000 0.933 96 K CB -0.399 32.143 32.500 0.070 0.000 0.721 96 K HN 0.232 nan 8.250 nan 0.000 0.447 97 A N 1.954 124.799 122.820 0.041 0.000 1.898 97 A HA -0.145 4.163 4.320 -0.020 0.000 0.216 97 A C 1.771 179.455 177.584 0.167 0.000 1.181 97 A CA 1.461 53.580 52.037 0.136 0.000 0.620 97 A CB -0.946 18.049 19.000 -0.007 0.000 0.819 97 A HN 0.529 nan 8.150 nan 0.000 0.442 98 H N -0.947 118.182 119.070 0.099 0.000 2.457 98 H HA -0.085 4.459 4.556 -0.020 0.000 0.294 98 H C 1.364 176.736 175.328 0.075 0.000 1.064 98 H CA 0.740 56.832 56.048 0.073 0.000 1.330 98 H CB 0.136 29.923 29.762 0.042 0.000 1.395 98 H HN 0.444 nan 8.280 nan 0.000 0.541 99 D N 0.370 120.890 120.400 0.199 0.000 2.110 99 D HA -0.097 4.531 4.640 -0.020 0.000 0.202 99 D C 2.116 178.493 176.300 0.129 0.000 0.975 99 D CA 0.446 54.529 54.000 0.138 0.000 0.839 99 D CB -0.023 40.851 40.800 0.122 0.000 0.996 99 D HN 0.176 nan 8.370 nan 0.000 0.464 100 I N 1.439 122.111 120.570 0.170 0.000 2.208 100 I HA -0.213 3.945 4.170 -0.020 0.000 0.245 100 I C 2.394 178.586 176.117 0.126 0.000 1.097 100 I CA 0.822 62.208 61.300 0.143 0.000 1.363 100 I CB -1.368 36.742 38.000 0.183 0.000 1.051 100 I HN -0.102 nan 8.210 nan 0.000 0.413 101 A N 0.441 123.359 122.820 0.164 0.000 1.940 101 A HA -0.247 4.061 4.320 -0.020 0.000 0.219 101 A C 2.361 179.999 177.584 0.091 0.000 1.176 101 A CA 2.672 54.794 52.037 0.143 0.000 0.631 101 A CB -1.040 18.062 19.000 0.170 0.000 0.814 101 A HN 0.560 nan 8.150 nan 0.000 0.446 102 T N -3.991 110.612 114.554 0.082 0.000 3.065 102 T HA 0.132 4.470 4.350 -0.020 0.000 0.252 102 T C 0.366 175.087 174.700 0.034 0.000 1.099 102 T CA 0.765 62.894 62.100 0.049 0.000 1.063 102 T CB -0.153 68.740 68.868 0.042 0.000 0.948 102 T HN 0.344 nan 8.240 nan 0.000 0.506 103 N N 1.695 120.418 118.700 0.039 0.000 2.793 103 N HA 0.289 5.017 4.740 -0.020 0.000 0.251 103 N C -3.277 172.239 175.510 0.009 0.000 1.308 103 N CA -1.669 51.390 53.050 0.016 0.000 0.781 103 N CB 1.798 40.290 38.487 0.007 0.000 1.439 103 N HN -0.063 nan 8.380 nan 0.000 0.562 104 P HA 0.207 nan 4.420 nan 0.000 0.235 104 P C -1.039 176.235 177.300 -0.044 0.000 1.765 104 P CA 0.163 63.252 63.100 -0.018 0.000 1.034 104 P CB -0.393 31.299 31.700 -0.014 0.000 1.984 105 N N 0.761 119.429 118.700 -0.054 0.000 2.308 105 N HA 0.681 5.409 4.740 -0.020 0.000 0.283 105 N C -1.190 174.240 175.510 -0.135 0.000 1.105 105 N CA -0.410 52.589 53.050 -0.085 0.000 0.840 105 N CB 2.822 41.265 38.487 -0.073 0.000 1.633 105 N HN 0.163 nan 8.380 nan 0.000 0.476 106 A N 0.240 122.940 122.820 -0.200 0.000 2.586 106 A HA 0.920 5.228 4.320 -0.020 0.000 0.290 106 A C -1.760 175.604 177.584 -0.368 0.000 1.086 106 A CA -0.508 51.306 52.037 -0.373 0.000 0.665 106 A CB 1.343 20.026 19.000 -0.529 0.000 1.279 106 A HN 0.716 nan 8.150 nan 0.000 0.423 107 A N 0.337 122.865 122.820 -0.486 0.000 2.486 107 A HA 0.829 5.137 4.320 -0.020 0.000 0.300 107 A C -0.732 176.600 177.584 -0.421 0.000 1.048 107 A CA -0.145 51.667 52.037 -0.375 0.000 0.696 107 A CB 0.855 19.687 19.000 -0.281 0.000 1.278 107 A HN 2.053 nan 8.150 nan 0.000 0.405 108 I N -0.595 119.764 120.570 -0.351 0.000 2.769 108 I HA 0.867 5.025 4.170 -0.020 0.000 0.298 108 I C -1.151 174.757 176.117 -0.347 0.000 1.128 108 I CA -1.208 59.896 61.300 -0.327 0.000 1.031 108 I CB 2.172 39.991 38.000 -0.301 0.000 1.235 108 I HN 0.351 nan 8.210 nan 0.000 0.423 109 V N 2.787 122.498 119.914 -0.338 0.000 2.680 109 V HA 0.565 4.673 4.120 -0.020 0.000 0.309 109 V C -0.892 174.987 176.094 -0.358 0.000 1.052 109 V CA -0.540 61.590 62.300 -0.282 0.000 0.908 109 V CB 1.676 33.364 31.823 -0.226 0.000 1.001 109 V HN 0.620 nan 8.190 nan 0.000 0.431 110 F N 3.416 123.190 119.950 -0.292 0.000 2.444 110 F HA 0.650 5.164 4.527 -0.021 0.000 0.342 110 F C -0.479 175.011 175.800 -0.516 0.000 1.121 110 F CA -0.517 57.200 58.000 -0.471 0.000 0.997 110 F CB 1.834 40.421 39.000 -0.689 0.000 1.130 110 F HN 0.558 nan 8.300 nan 0.000 0.454 111 F N 4.630 124.278 119.950 -0.503 0.000 2.553 111 F HA 0.401 4.915 4.527 -0.021 0.000 0.335 111 F C -1.586 174.059 175.800 -0.258 0.000 1.148 111 F CA -0.801 56.991 58.000 -0.347 0.000 0.963 111 F CB 0.957 39.842 39.000 -0.193 0.000 1.217 111 F HN 0.386 nan 8.300 nan 0.000 0.441 112 W N 8.008 129.271 121.300 -0.062 0.000 2.243 112 W HA 0.278 4.924 4.660 -0.022 0.000 0.331 112 W C 0.662 176.927 176.519 -0.423 0.000 0.895 112 W CA -0.877 56.343 57.345 -0.209 0.000 1.580 112 W CB 0.867 30.339 29.460 0.019 0.000 1.568 112 W HN 0.698 nan 8.180 nan 0.000 0.372 113 K N 0.471 120.408 120.400 -0.772 0.000 2.049 113 K HA -0.262 4.046 4.320 -0.020 0.000 0.219 113 K C 1.185 177.709 176.600 -0.126 0.000 1.056 113 K CA 2.162 58.096 56.287 -0.587 0.000 0.946 113 K CB 0.116 32.344 32.500 -0.453 0.000 0.723 113 K HN 0.190 nan 8.250 nan 0.000 0.453 114 D N 0.682 121.030 120.400 -0.088 0.000 2.144 114 D HA -0.088 4.540 4.640 -0.020 0.000 0.200 114 D C 1.852 178.094 176.300 -0.097 0.000 0.978 114 D CA 1.008 54.968 54.000 -0.068 0.000 0.833 114 D CB -0.028 40.738 40.800 -0.056 0.000 0.961 114 D HN 0.201 nan 8.370 nan 0.000 0.470 115 L N 0.308 121.527 121.223 -0.007 0.000 2.610 115 L HA 0.015 4.343 4.340 -0.020 0.000 0.232 115 L C 0.592 177.496 176.870 0.056 0.000 1.149 115 L CA 0.195 55.052 54.840 0.027 0.000 0.872 115 L CB -0.234 41.922 42.059 0.163 0.000 0.992 115 L HN -0.011 nan 8.230 nan 0.000 0.447 116 Q N 0.598 120.464 119.800 0.111 0.000 2.457 116 Q HA -0.211 4.117 4.340 -0.020 0.000 0.283 116 Q C -0.060 176.223 176.000 0.472 0.000 1.234 116 Q CA 0.941 56.904 55.803 0.266 0.000 0.877 116 Q CB -0.902 27.893 28.738 0.095 0.000 1.250 116 Q HN 0.556 nan 8.270 nan 0.000 0.481 117 R N 0.395 121.211 120.500 0.528 0.000 2.740 117 R HA 0.506 4.834 4.340 -0.020 0.000 0.282 117 R C -0.279 176.459 176.300 0.731 0.000 0.969 117 R CA -0.372 56.125 56.100 0.661 0.000 0.918 117 R CB 1.622 32.178 30.300 0.427 0.000 1.175 117 R HN 0.241 nan 8.270 nan 0.000 0.464 118 Q N 1.202 121.460 119.800 0.764 0.000 2.289 118 Q HA 0.491 4.819 4.340 -0.020 0.000 0.270 118 Q C -1.814 174.393 176.000 0.344 0.000 1.038 118 Q CA -0.823 55.197 55.803 0.362 0.000 0.812 118 Q CB 2.227 30.962 28.738 -0.005 0.000 1.300 118 Q HN 0.328 nan 8.270 nan 0.000 0.427 119 V N 3.308 123.295 119.914 0.122 0.000 2.495 119 V HA 0.594 4.702 4.120 -0.020 0.000 0.298 119 V C -0.501 175.544 176.094 -0.082 0.000 1.031 119 V CA -0.727 61.583 62.300 0.016 0.000 0.871 119 V CB 1.764 33.618 31.823 0.052 0.000 0.988 119 V HN 0.771 nan 8.190 nan 0.000 0.432 120 R N 3.062 123.447 120.500 -0.192 0.000 2.360 120 R HA 0.716 5.044 4.340 -0.020 0.000 0.318 120 R C -1.356 174.765 176.300 -0.300 0.000 0.950 120 R CA -0.516 55.454 56.100 -0.217 0.000 0.837 120 R CB 2.109 32.311 30.300 -0.163 0.000 1.165 120 R HN 0.531 nan 8.270 nan 0.000 0.458 121 V N 2.875 122.566 119.914 -0.372 0.000 2.459 121 V HA 0.361 4.469 4.120 -0.020 0.000 0.295 121 V C -0.215 175.690 176.094 -0.316 0.000 1.029 121 V CA -0.673 61.350 62.300 -0.461 0.000 0.874 121 V CB 1.800 33.091 31.823 -0.886 0.000 0.985 121 V HN 0.755 nan 8.190 nan 0.000 0.438 122 E N 2.441 122.520 120.200 -0.202 0.000 2.265 122 E HA 0.703 5.041 4.350 -0.020 0.000 0.262 122 E C -0.020 176.531 176.600 -0.082 0.000 0.889 122 E CA -0.278 56.033 56.400 -0.149 0.000 0.789 122 E CB 2.272 31.906 29.700 -0.111 0.000 1.221 122 E HN 0.930 nan 8.360 nan 0.000 0.414 123 G N 2.017 110.759 108.800 -0.097 0.000 2.634 123 G HA2 0.426 4.374 3.960 -0.020 0.000 0.309 123 G HA3 0.426 4.374 3.960 -0.020 0.000 0.309 123 G C -1.003 173.853 174.900 -0.073 0.000 1.299 123 G CA -0.843 44.224 45.100 -0.055 0.000 0.798 123 G HN 0.487 nan 8.290 nan 0.000 0.490 124 I N 0.028 120.565 120.570 -0.056 0.000 2.472 124 I HA 0.649 4.807 4.170 -0.020 0.000 0.290 124 I C 0.386 176.457 176.117 -0.076 0.000 1.016 124 I CA -0.342 60.920 61.300 -0.063 0.000 1.348 124 I CB 1.499 39.468 38.000 -0.051 0.000 1.417 124 I HN 0.585 nan 8.210 nan 0.000 0.521 125 T N 2.752 117.249 114.554 -0.095 0.000 2.922 125 T HA 0.539 4.876 4.350 -0.020 0.000 0.285 125 T C -0.315 174.286 174.700 -0.166 0.000 1.005 125 T CA -0.650 61.361 62.100 -0.149 0.000 1.061 125 T CB 1.750 70.512 68.868 -0.177 0.000 1.007 125 T HN 0.808 nan 8.240 nan 0.000 0.502 126 E N 0.519 120.573 120.200 -0.244 0.000 2.343 126 E HA 0.211 4.549 4.350 -0.020 0.000 0.278 126 E C -0.960 175.436 176.600 -0.340 0.000 0.910 126 E CA -0.917 55.364 56.400 -0.199 0.000 0.757 126 E CB 1.573 31.204 29.700 -0.115 0.000 1.218 126 E HN 0.678 nan 8.360 nan 0.000 0.435 127 H N 1.344 120.286 119.070 -0.213 0.000 2.690 127 H HA 0.146 4.689 4.556 -0.022 0.000 0.314 127 H C 0.178 175.385 175.328 -0.203 0.000 1.069 127 H CA -0.120 55.773 56.048 -0.259 0.000 1.436 127 H CB 0.994 30.649 29.762 -0.178 0.000 1.462 127 H HN 0.172 nan 8.280 nan 0.000 0.511 128 V N 3.823 123.626 119.914 -0.184 0.000 3.139 128 V HA -0.133 3.975 4.120 -0.020 0.000 0.307 128 V C 1.197 177.271 176.094 -0.034 0.000 1.095 128 V CA -0.073 62.153 62.300 -0.124 0.000 1.160 128 V CB 0.381 32.076 31.823 -0.214 0.000 1.003 128 V HN 0.823 nan 8.190 nan 0.000 0.489 129 N N 1.725 120.428 118.700 0.005 0.000 2.292 129 N HA -0.080 4.648 4.740 -0.020 0.000 0.258 129 N C 1.158 176.675 175.510 0.013 0.000 1.261 129 N CA -0.331 52.729 53.050 0.017 0.000 0.845 129 N CB 0.321 38.826 38.487 0.030 0.000 1.064 129 N HN 0.508 nan 8.380 nan 0.000 0.471 130 R N 2.649 123.156 120.500 0.011 0.000 2.159 130 R HA -0.153 4.175 4.340 -0.020 0.000 0.237 130 R C 1.339 177.654 176.300 0.025 0.000 1.131 130 R CA 1.694 57.804 56.100 0.018 0.000 0.982 130 R CB 0.062 30.365 30.300 0.005 0.000 0.868 130 R HN 0.720 nan 8.270 nan 0.000 0.453 131 E N -1.205 119.001 120.200 0.010 0.000 2.007 131 E HA -0.161 4.177 4.350 -0.020 0.000 0.194 131 E C 1.843 178.427 176.600 -0.027 0.000 0.999 131 E CA 1.953 58.353 56.400 0.000 0.000 0.811 131 E CB -0.301 29.395 29.700 -0.008 0.000 0.762 131 E HN 0.398 nan 8.360 nan 0.000 0.450 132 T N 0.970 115.479 114.554 -0.074 0.000 2.653 132 T HA -0.214 4.124 4.350 -0.020 0.000 0.268 132 T C 2.227 176.843 174.700 -0.141 0.000 1.035 132 T CA 1.555 63.508 62.100 -0.245 0.000 1.154 132 T CB -0.480 68.276 68.868 -0.187 0.000 0.862 132 T HN -0.018 nan 8.240 nan 0.000 0.441 133 S N 1.314 117.079 115.700 0.108 0.000 2.365 133 S HA -0.179 4.279 4.470 -0.020 0.000 0.225 133 S C 2.188 177.054 174.600 0.445 0.000 1.039 133 S CA 1.622 60.032 58.200 0.351 0.000 1.033 133 S CB -0.380 62.944 63.200 0.207 0.000 0.887 133 S HN 0.625 nan 8.310 nan 0.000 0.447 134 E N 0.475 120.814 120.200 0.231 0.000 2.047 134 E HA -0.089 4.249 4.350 -0.020 0.000 0.191 134 E C 2.403 179.142 176.600 0.231 0.000 0.987 134 E CA 0.824 57.354 56.400 0.217 0.000 0.799 134 E CB -0.042 29.721 29.700 0.105 0.000 0.752 134 E HN 0.349 nan 8.360 nan 0.000 0.449 135 R N -0.185 120.371 120.500 0.092 0.000 2.112 135 R HA -0.203 4.124 4.340 -0.020 0.000 0.242 135 R C 2.193 178.616 176.300 0.204 0.000 1.137 135 R CA 1.800 57.934 56.100 0.057 0.000 0.944 135 R CB -0.507 29.714 30.300 -0.132 0.000 0.857 135 R HN 0.257 nan 8.270 nan 0.000 0.435 136 Y N -0.693 119.706 120.300 0.164 0.000 2.373 136 Y HA -0.106 4.431 4.550 -0.022 0.000 0.293 136 Y C 1.948 177.921 175.900 0.122 0.000 1.129 136 Y CA -0.124 58.023 58.100 0.078 0.000 1.226 136 Y CB -0.730 37.664 38.460 -0.111 0.000 1.000 136 Y HN 0.060 nan 8.280 nan 0.000 0.549 137 F N 1.245 121.317 119.950 0.203 0.000 2.234 137 F HA -0.134 4.380 4.527 -0.022 0.000 0.299 137 F C 1.920 177.641 175.800 -0.133 0.000 1.087 137 F CA 1.375 59.258 58.000 -0.195 0.000 1.340 137 F CB -0.142 38.679 39.000 -0.297 0.000 1.031 137 F HN -0.124 nan 8.300 nan 0.000 0.500 138 K N -0.319 120.109 120.400 0.046 0.000 2.057 138 K HA -0.163 4.145 4.320 -0.020 0.000 0.207 138 K C 2.169 178.705 176.600 -0.108 0.000 1.049 138 K CA 1.975 58.242 56.287 -0.034 0.000 0.931 138 K CB -0.835 31.711 32.500 0.078 0.000 0.714 138 K HN 0.435 nan 8.250 nan 0.000 0.440 139 T N -0.402 114.128 114.554 -0.039 0.000 2.849 139 T HA -0.159 4.179 4.350 -0.020 0.000 0.270 139 T C 1.097 175.725 174.700 -0.121 0.000 1.066 139 T CA 0.425 62.495 62.100 -0.051 0.000 1.130 139 T CB -0.159 68.704 68.868 -0.008 0.000 0.864 139 T HN 0.076 nan 8.240 nan 0.000 0.481 140 R N 2.555 122.929 120.500 -0.211 0.000 2.698 140 R HA 0.178 4.506 4.340 -0.020 0.000 0.266 140 R C -2.140 174.015 176.300 -0.242 0.000 1.026 140 R CA -1.513 54.435 56.100 -0.252 0.000 1.102 140 R CB 0.191 30.239 30.300 -0.419 0.000 0.978 140 R HN 0.306 nan 8.270 nan 0.000 0.436 141 P HA -0.043 nan 4.420 nan 0.000 0.269 141 P C -0.286 176.919 177.300 -0.157 0.000 1.217 141 P CA 0.200 63.223 63.100 -0.129 0.000 0.783 141 P CB 0.519 32.168 31.700 -0.085 0.000 0.898 142 R N 1.588 122.022 120.500 -0.110 0.000 2.083 142 R HA -0.116 4.212 4.340 -0.020 0.000 0.237 142 R C 2.509 178.767 176.300 -0.069 0.000 1.137 142 R CA 2.018 58.063 56.100 -0.092 0.000 0.951 142 R CB -1.323 28.946 30.300 -0.052 0.000 0.851 142 R HN 0.657 nan 8.270 nan 0.000 0.434 143 G N -0.008 108.761 108.800 -0.052 0.000 2.442 143 G HA2 -0.291 3.656 3.960 -0.020 0.000 0.219 143 G HA3 -0.291 3.656 3.960 -0.020 0.000 0.219 143 G C 1.498 176.377 174.900 -0.036 0.000 1.141 143 G CA 0.975 46.058 45.100 -0.028 0.000 0.763 143 G HN 0.236 nan 8.290 nan 0.000 0.554 144 S N 0.168 115.819 115.700 -0.082 0.000 2.338 144 S HA -0.060 4.398 4.470 -0.020 0.000 0.218 144 S C 2.344 176.850 174.600 -0.157 0.000 1.032 144 S CA 1.615 59.749 58.200 -0.110 0.000 0.999 144 S CB -0.207 62.898 63.200 -0.158 0.000 0.905 144 S HN 0.385 nan 8.310 nan 0.000 0.439 145 K N 0.876 121.104 120.400 -0.286 0.000 2.089 145 K HA -0.094 4.214 4.320 -0.020 0.000 0.210 145 K C 1.877 178.558 176.600 0.135 0.000 1.048 145 K CA 1.420 57.508 56.287 -0.332 0.000 0.926 145 K CB -0.232 32.031 32.500 -0.395 0.000 0.714 145 K HN 0.284 nan 8.250 nan 0.000 0.448 146 I N 0.002 120.645 120.570 0.122 0.000 2.252 146 I HA -0.135 4.023 4.170 -0.020 0.000 0.245 146 I C 2.381 178.629 176.117 0.218 0.000 1.102 146 I CA 1.542 62.974 61.300 0.221 0.000 1.385 146 I CB -1.402 36.663 38.000 0.109 0.000 1.064 146 I HN 0.307 nan 8.210 nan 0.000 0.414 147 G N 0.845 109.712 108.800 0.113 0.000 2.450 147 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.220 147 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.220 147 G C 1.872 176.850 174.900 0.129 0.000 1.130 147 G CA 0.970 46.131 45.100 0.101 0.000 0.760 147 G HN 0.484 nan 8.290 nan 0.000 0.557 148 A N 0.314 123.199 122.820 0.108 0.000 1.883 148 A HA -0.071 4.237 4.320 -0.020 0.000 0.217 148 A C 2.188 179.853 177.584 0.134 0.000 1.186 148 A CA 1.532 53.613 52.037 0.073 0.000 0.624 148 A CB -0.714 18.242 19.000 -0.072 0.000 0.822 148 A HN 0.532 nan 8.150 nan 0.000 0.444 149 W N -0.517 120.892 121.300 0.183 0.000 2.379 149 W HA -0.006 4.642 4.660 -0.020 0.000 0.307 149 W C 2.848 179.464 176.519 0.162 0.000 1.200 149 W CA 1.313 58.772 57.345 0.191 0.000 1.297 149 W CB -0.286 29.241 29.460 0.112 0.000 1.140 149 W HN 0.373 nan 8.180 nan 0.000 0.507 150 A N -0.726 122.305 122.820 0.350 0.000 1.933 150 A HA -0.109 4.199 4.320 -0.020 0.000 0.218 150 A C 1.353 179.021 177.584 0.141 0.000 1.175 150 A CA 1.356 53.518 52.037 0.207 0.000 0.628 150 A CB -0.785 18.303 19.000 0.146 0.000 0.814 150 A HN 0.030 nan 8.150 nan 0.000 0.444 151 S N -0.061 115.713 115.700 0.123 0.000 2.422 151 S HA 0.427 4.885 4.470 -0.020 0.000 0.298 151 S C -0.006 174.592 174.600 -0.003 0.000 1.118 151 S CA -0.625 57.609 58.200 0.057 0.000 1.083 151 S CB 0.148 63.377 63.200 0.049 0.000 0.971 151 S HN 0.418 nan 8.310 nan 0.000 0.478 152 R N 3.772 124.235 120.500 -0.061 0.000 3.235 152 R HA 0.135 4.463 4.340 -0.020 0.000 0.232 152 R C 0.178 176.386 176.300 -0.153 0.000 1.475 152 R CA -0.260 55.728 56.100 -0.186 0.000 1.405 152 R CB 0.206 30.417 30.300 -0.147 0.000 1.266 152 R HN 0.682 nan 8.270 nan 0.000 0.650 153 Q N 0.998 120.709 119.800 -0.149 0.000 2.757 153 Q HA -0.238 4.090 4.340 -0.020 0.000 0.366 153 Q C -0.076 175.847 176.000 -0.128 0.000 1.083 153 Q CA 1.389 57.120 55.803 -0.120 0.000 1.146 153 Q CB 0.265 28.924 28.738 -0.132 0.000 1.060 153 Q HN 0.758 nan 8.270 nan 0.000 0.416 154 S N 1.006 116.653 115.700 -0.089 0.000 2.769 154 S HA -0.188 4.270 4.470 -0.020 0.000 0.264 154 S C -0.351 174.220 174.600 -0.049 0.000 1.288 154 S CA 1.261 59.418 58.200 -0.071 0.000 1.378 154 S CB -1.009 62.133 63.200 -0.096 0.000 1.702 154 S HN 0.874 nan 8.310 nan 0.000 0.656 155 D N 0.989 121.357 120.400 -0.054 0.000 2.362 155 D HA 0.437 5.065 4.640 -0.020 0.000 0.242 155 D C 0.334 176.623 176.300 -0.018 0.000 1.132 155 D CA -0.100 53.881 54.000 -0.031 0.000 0.907 155 D CB 0.616 41.391 40.800 -0.041 0.000 1.195 155 D HN 0.139 nan 8.370 nan 0.000 0.429 156 V N 2.425 122.335 119.914 -0.007 0.000 2.649 156 V HA 0.348 4.456 4.120 -0.020 0.000 0.292 156 V C 0.547 176.640 176.094 -0.002 0.000 1.055 156 V CA -0.197 62.101 62.300 -0.003 0.000 1.023 156 V CB 0.652 32.476 31.823 0.002 0.000 0.992 156 V HN 0.356 nan 8.190 nan 0.000 0.480 157 I N 1.237 121.807 120.570 -0.000 0.000 3.145 157 I HA 0.584 4.742 4.170 -0.020 0.000 0.313 157 I C 0.568 176.688 176.117 0.004 0.000 1.122 157 I CA -1.037 60.264 61.300 0.003 0.000 0.987 157 I CB 2.136 40.138 38.000 0.004 0.000 1.236 157 I HN 0.331 nan 8.210 nan 0.000 0.453 158 K N 1.188 121.591 120.400 0.005 0.000 2.031 158 K HA 0.070 4.378 4.320 -0.020 0.000 0.205 158 K C -0.248 176.355 176.600 0.005 0.000 1.049 158 K CA 1.493 57.783 56.287 0.005 0.000 0.939 158 K CB -0.252 32.252 32.500 0.006 0.000 0.717 158 K HN 0.854 nan 8.250 nan 0.000 0.438 159 N N -2.247 116.456 118.700 0.006 0.000 3.405 159 N HA 0.102 4.830 4.740 -0.020 0.000 0.292 159 N C -0.098 175.417 175.510 0.008 0.000 1.456 159 N CA -0.829 52.225 53.050 0.006 0.000 0.861 159 N CB 0.366 38.856 38.487 0.006 0.000 1.643 159 N HN -0.309 nan 8.380 nan 0.000 0.474 160 R N 0.258 120.763 120.500 0.008 0.000 2.080 160 R HA -0.121 4.207 4.340 -0.020 0.000 0.236 160 R C 1.165 177.471 176.300 0.011 0.000 1.137 160 R CA 2.056 58.161 56.100 0.010 0.000 0.943 160 R CB -0.580 29.725 30.300 0.009 0.000 0.846 160 R HN 0.730 nan 8.270 nan 0.000 0.431 161 E N 1.079 121.285 120.200 0.010 0.000 2.068 161 E HA -0.296 4.041 4.350 -0.020 0.000 0.207 161 E C 1.828 178.436 176.600 0.012 0.000 1.032 161 E CA 1.597 58.003 56.400 0.010 0.000 0.839 161 E CB -0.606 29.099 29.700 0.009 0.000 0.758 161 E HN 0.525 nan 8.360 nan 0.000 0.457 162 E N 0.683 120.890 120.200 0.012 0.000 2.086 162 E HA -0.228 4.110 4.350 -0.020 0.000 0.200 162 E C 2.201 178.812 176.600 0.018 0.000 1.012 162 E CA 1.146 57.554 56.400 0.014 0.000 0.812 162 E CB -0.111 29.597 29.700 0.012 0.000 0.743 162 E HN 0.153 nan 8.360 nan 0.000 0.453 163 L N 1.787 123.020 121.223 0.017 0.000 1.970 163 L HA -0.221 4.107 4.340 -0.020 0.000 0.212 163 L C 1.765 178.650 176.870 0.026 0.000 1.071 163 L CA 2.225 57.078 54.840 0.022 0.000 0.751 163 L CB -0.766 41.304 42.059 0.018 0.000 0.889 163 L HN 0.191 nan 8.230 nan 0.000 0.432 164 D N -0.652 119.761 120.400 0.021 0.000 2.123 164 D HA -0.249 4.379 4.640 -0.020 0.000 0.196 164 D C 2.023 178.336 176.300 0.022 0.000 0.992 164 D CA 1.437 55.449 54.000 0.021 0.000 0.833 164 D CB -0.103 40.706 40.800 0.016 0.000 0.954 164 D HN 0.545 nan 8.370 nan 0.000 0.455 165 E N 0.366 120.578 120.200 0.020 0.000 2.114 165 E HA -0.201 4.137 4.350 -0.020 0.000 0.199 165 E C 2.342 178.957 176.600 0.025 0.000 1.008 165 E CA 0.783 57.194 56.400 0.019 0.000 0.810 165 E CB -0.064 29.646 29.700 0.017 0.000 0.739 165 E HN 0.221 nan 8.360 nan 0.000 0.456 166 L N -0.019 121.223 121.223 0.032 0.000 2.056 166 L HA -0.156 4.172 4.340 -0.020 0.000 0.207 166 L C 2.655 179.556 176.870 0.053 0.000 1.078 166 L CA 1.529 56.396 54.840 0.045 0.000 0.749 166 L CB -0.484 41.607 42.059 0.053 0.000 0.901 166 L HN 0.136 nan 8.230 nan 0.000 0.433 167 T N -1.154 113.429 114.554 0.048 0.000 2.622 167 T HA -0.293 4.045 4.350 -0.020 0.000 0.266 167 T C 1.846 176.569 174.700 0.038 0.000 1.047 167 T CA 1.470 63.600 62.100 0.050 0.000 1.159 167 T CB -0.283 68.609 68.868 0.040 0.000 0.863 167 T HN 0.292 nan 8.240 nan 0.000 0.422 168 Q N 0.747 120.563 119.800 0.027 0.000 2.029 168 Q HA -0.215 4.113 4.340 -0.020 0.000 0.209 168 Q C 2.427 178.435 176.000 0.014 0.000 0.999 168 Q CA 1.816 57.630 55.803 0.017 0.000 0.857 168 Q CB -0.150 28.596 28.738 0.013 0.000 0.926 168 Q HN 0.474 nan 8.270 nan 0.000 0.415 169 K N 0.003 120.412 120.400 0.016 0.000 2.044 169 K HA -0.167 4.141 4.320 -0.020 0.000 0.210 169 K C 1.853 178.454 176.600 0.003 0.000 1.049 169 K CA 1.563 57.856 56.287 0.010 0.000 0.927 169 K CB -0.158 32.351 32.500 0.015 0.000 0.713 169 K HN 0.285 nan 8.250 nan 0.000 0.443 170 N N -0.037 118.675 118.700 0.019 0.000 2.171 170 N HA -0.091 4.637 4.740 -0.020 0.000 0.184 170 N C 1.715 177.225 175.510 0.001 0.000 1.021 170 N CA 1.621 54.678 53.050 0.012 0.000 0.854 170 N CB -0.166 38.365 38.487 0.073 0.000 0.994 170 N HN 0.239 nan 8.380 nan 0.000 0.426 171 T N 0.915 115.478 114.554 0.016 0.000 2.759 171 T HA -0.154 4.184 4.350 -0.020 0.000 0.269 171 T C 2.178 176.874 174.700 -0.007 0.000 1.042 171 T CA 2.016 64.121 62.100 0.009 0.000 1.140 171 T CB -0.526 68.350 68.868 0.012 0.000 0.864 171 T HN 0.540 nan 8.240 nan 0.000 0.455 172 E N 1.360 121.554 120.200 -0.009 0.000 2.112 172 E HA 0.032 4.370 4.350 -0.020 0.000 0.190 172 E C 2.435 179.016 176.600 -0.031 0.000 0.979 172 E CA 1.459 57.849 56.400 -0.016 0.000 0.814 172 E CB -1.227 28.466 29.700 -0.011 0.000 0.762 172 E HN 0.716 nan 8.360 nan 0.000 0.460 173 R N -0.972 119.503 120.500 -0.041 0.000 2.083 173 R HA 0.101 4.428 4.340 -0.020 0.000 0.237 173 R C 2.431 178.678 176.300 -0.089 0.000 1.137 173 R CA 2.375 58.432 56.100 -0.071 0.000 0.951 173 R CB -1.823 28.419 30.300 -0.096 0.000 0.851 173 R HN 1.099 nan 8.270 nan 0.000 0.434 174 F N 0.760 120.659 119.950 -0.085 0.000 2.660 174 F HA 0.556 5.071 4.527 -0.020 0.000 0.302 174 F C 2.638 178.412 175.800 -0.043 0.000 1.103 174 F CA 0.816 58.767 58.000 -0.081 0.000 1.340 174 F CB -1.189 37.758 39.000 -0.088 0.000 1.048 174 F HN 0.659 nan 8.300 nan 0.000 0.551 175 K N 0.577 120.956 120.400 -0.034 0.000 2.044 175 K HA -0.084 4.224 4.320 -0.020 0.000 0.210 175 K C 1.039 177.625 176.600 -0.022 0.000 1.049 175 K CA 1.580 57.853 56.287 -0.022 0.000 0.927 175 K CB -2.066 30.422 32.500 -0.019 0.000 0.713 175 K HN 1.020 nan 8.250 nan 0.000 0.443 176 D N 0.145 120.529 120.400 -0.027 0.000 2.631 176 D HA 0.599 5.227 4.640 -0.020 0.000 0.227 176 D C -0.074 176.210 176.300 -0.026 0.000 1.146 176 D CA 0.221 54.207 54.000 -0.023 0.000 1.009 176 D CB -0.631 40.154 40.800 -0.024 0.000 1.057 176 D HN 1.103 nan 8.370 nan 0.000 0.509 177 A N 0.030 122.837 122.820 -0.021 0.000 2.549 177 A HA 0.638 4.945 4.320 -0.020 0.000 0.306 177 A C 0.833 178.413 177.584 -0.007 0.000 1.053 177 A CA 0.455 52.481 52.037 -0.017 0.000 0.892 177 A CB 0.143 19.126 19.000 -0.028 0.000 1.329 177 A HN 0.719 nan 8.150 nan 0.000 0.388 178 E N 1.419 121.618 120.200 -0.002 0.000 1.992 178 E HA 0.200 4.538 4.350 -0.020 0.000 0.202 178 E C 0.892 177.497 176.600 0.009 0.000 1.007 178 E CA 1.904 58.306 56.400 0.002 0.000 0.857 178 E CB -1.021 28.681 29.700 0.005 0.000 0.796 178 E HN 1.932 nan 8.360 nan 0.000 0.486 179 D N -0.904 119.509 120.400 0.021 0.000 2.264 179 D HA 0.584 5.212 4.640 -0.020 0.000 0.250 179 D C 0.028 176.372 176.300 0.073 0.000 1.113 179 D CA 0.140 54.165 54.000 0.041 0.000 0.871 179 D CB 0.426 41.257 40.800 0.051 0.000 1.167 179 D HN 1.131 nan 8.370 nan 0.000 0.447 180 I N 1.397 122.031 120.570 0.107 0.000 2.441 180 I HA 0.625 4.783 4.170 -0.020 0.000 0.287 180 I C -1.634 174.717 176.117 0.389 0.000 1.049 180 I CA -1.998 59.421 61.300 0.198 0.000 1.381 180 I CB 0.806 38.936 38.000 0.216 0.000 1.409 180 I HN 0.578 nan 8.210 nan 0.000 0.523 181 P HA 0.241 nan 4.420 nan 0.000 0.272 181 P C -0.353 177.178 177.300 0.386 0.000 1.230 181 P CA -0.186 63.132 63.100 0.364 0.000 0.788 181 P CB 0.967 32.818 31.700 0.251 0.000 0.949 182 C N 3.884 123.091 119.300 -0.156 0.000 2.415 182 C HA 0.442 4.890 4.460 -0.020 0.000 0.369 182 C C -2.200 172.308 174.990 -0.804 0.000 1.279 182 C CA -1.784 56.580 59.018 -1.090 0.000 1.886 182 C CB -0.598 26.601 27.740 -0.901 0.000 2.468 182 C HN 0.441 nan 8.230 nan 0.000 0.553 183 P HA 0.182 nan 4.420 nan 0.000 0.272 183 P C 0.268 177.041 177.300 -0.879 0.000 1.223 183 P CA 0.152 62.315 63.100 -1.562 0.000 0.784 183 P CB 0.618 30.917 31.700 -2.336 0.000 0.923 184 D N 0.775 120.806 120.400 -0.614 0.000 2.144 184 D HA -0.158 4.469 4.640 -0.020 0.000 0.199 184 D C 1.577 177.758 176.300 -0.199 0.000 0.984 184 D CA 1.719 55.557 54.000 -0.269 0.000 0.834 184 D CB -0.486 40.261 40.800 -0.087 0.000 0.955 184 D HN 0.586 nan 8.370 nan 0.000 0.465 185 Y N -1.938 118.327 120.300 -0.059 0.000 2.583 185 Y HA 0.177 4.715 4.550 -0.020 0.000 0.293 185 Y C 0.632 176.551 175.900 0.033 0.000 1.157 185 Y CA -1.104 56.990 58.100 -0.011 0.000 1.315 185 Y CB -0.961 37.481 38.460 -0.030 0.000 1.021 185 Y HN -0.091 nan 8.280 nan 0.000 0.536 186 W N 1.450 122.598 121.300 -0.254 0.000 2.512 186 W HA 0.603 5.251 4.660 -0.021 0.000 0.335 186 W C 0.102 176.624 176.519 0.005 0.000 1.088 186 W CA 0.445 57.734 57.345 -0.094 0.000 1.236 186 W CB 1.664 30.981 29.460 -0.239 0.000 1.307 186 W HN 0.358 nan 8.180 nan 0.000 0.567 187 G N 1.639 110.080 108.800 -0.597 0.000 2.345 187 G HA2 0.387 4.335 3.960 -0.020 0.000 0.285 187 G HA3 0.387 4.335 3.960 -0.020 0.000 0.285 187 G C -0.917 173.676 174.900 -0.512 0.000 1.297 187 G CA -0.403 44.468 45.100 -0.381 0.000 0.875 187 G HN 0.925 nan 8.290 nan 0.000 0.506 188 G N -1.255 107.221 108.800 -0.540 0.000 2.434 188 G HA2 0.788 4.736 3.960 -0.020 0.000 0.330 188 G HA3 0.788 4.736 3.960 -0.020 0.000 0.330 188 G C -1.127 173.282 174.900 -0.819 0.000 1.155 188 G CA -0.284 44.146 45.100 -1.117 0.000 0.917 188 G HN 1.447 nan 8.290 nan 0.000 0.493 189 L N 0.121 120.753 121.223 -0.985 0.000 2.445 189 L HA 0.837 5.165 4.340 -0.020 0.000 0.262 189 L C -0.300 176.180 176.870 -0.650 0.000 0.974 189 L CA -1.000 53.190 54.840 -1.083 0.000 0.822 189 L CB 2.216 43.024 42.059 -2.085 0.000 1.339 189 L HN 0.791 nan 8.230 nan 0.000 0.409 190 R N 4.339 124.573 120.500 -0.444 0.000 2.740 190 R HA 0.733 5.060 4.340 -0.020 0.000 0.282 190 R C -1.734 174.481 176.300 -0.141 0.000 0.969 190 R CA -0.752 55.221 56.100 -0.212 0.000 0.918 190 R CB 1.647 31.852 30.300 -0.158 0.000 1.175 190 R HN 0.682 nan 8.270 nan 0.000 0.464 191 I N 3.541 124.107 120.570 -0.007 0.000 2.339 191 I HA 0.225 4.382 4.170 -0.020 0.000 0.290 191 I C -0.543 175.614 176.117 0.067 0.000 0.994 191 I CA -1.212 60.091 61.300 0.005 0.000 1.191 191 I CB 2.111 40.114 38.000 0.006 0.000 1.343 191 I HN 0.425 nan 8.210 nan 0.000 0.458 192 V N 9.557 129.483 119.914 0.020 0.000 2.353 192 V HA 0.194 4.302 4.120 -0.020 0.000 0.264 192 V C -1.866 174.272 176.094 0.073 0.000 1.049 192 V CA -1.619 60.711 62.300 0.050 0.000 0.896 192 V CB 0.670 32.492 31.823 -0.002 0.000 1.025 192 V HN 0.565 nan 8.190 nan 0.000 0.475 193 P HA 0.100 nan 4.420 nan 0.000 0.265 193 P C 0.224 177.653 177.300 0.216 0.000 1.193 193 P CA 0.280 63.517 63.100 0.228 0.000 0.765 193 P CB 1.319 33.263 31.700 0.408 0.000 0.823 194 L N 1.018 122.339 121.223 0.163 0.000 2.840 194 L HA 0.307 4.635 4.340 -0.020 0.000 0.249 194 L C 0.851 177.862 176.870 0.234 0.000 1.119 194 L CA 0.430 55.303 54.840 0.055 0.000 0.930 194 L CB 0.508 42.559 42.059 -0.012 0.000 1.295 194 L HN 0.387 nan 8.230 nan 0.000 0.534 195 E N 1.070 121.443 120.200 0.288 0.000 2.311 195 E HA 0.488 4.826 4.350 -0.020 0.000 0.281 195 E C -1.325 175.340 176.600 0.109 0.000 0.905 195 E CA -0.236 56.319 56.400 0.259 0.000 0.778 195 E CB 3.143 32.910 29.700 0.113 0.000 1.240 195 E HN 0.003 nan 8.360 nan 0.000 0.410 196 I N 2.197 122.804 120.570 0.062 0.000 2.478 196 I HA 0.299 4.457 4.170 -0.020 0.000 0.287 196 I C -0.421 175.615 176.117 -0.134 0.000 1.042 196 I CA -0.568 60.621 61.300 -0.185 0.000 1.067 196 I CB 2.120 39.903 38.000 -0.362 0.000 1.233 196 I HN 0.418 nan 8.210 nan 0.000 0.431 197 E N 6.111 126.174 120.200 -0.228 0.000 2.187 197 E HA 0.507 4.845 4.350 -0.020 0.000 0.268 197 E C -1.754 174.704 176.600 -0.237 0.000 0.896 197 E CA -0.627 55.731 56.400 -0.071 0.000 0.766 197 E CB 1.651 31.378 29.700 0.044 0.000 1.142 197 E HN 0.355 nan 8.360 nan 0.000 0.408 198 F N 4.205 124.254 119.950 0.165 0.000 2.361 198 F HA 0.339 4.853 4.527 -0.022 0.000 0.364 198 F C -0.570 175.474 175.800 0.407 0.000 1.117 198 F CA -0.651 57.412 58.000 0.104 0.000 1.071 198 F CB 0.747 39.601 39.000 -0.244 0.000 1.188 198 F HN 0.436 nan 8.300 nan 0.000 0.464 199 W N 5.379 126.956 121.300 0.462 0.000 2.529 199 W HA 0.576 5.223 4.660 -0.021 0.000 0.321 199 W C -1.168 175.678 176.519 0.545 0.000 1.047 199 W CA -0.820 56.768 57.345 0.405 0.000 1.216 199 W CB 1.402 30.994 29.460 0.220 0.000 1.357 199 W HN 0.410 nan 8.180 nan 0.000 0.489 200 Q N 4.899 124.688 119.800 -0.017 0.000 2.303 200 Q HA 0.523 4.851 4.340 -0.020 0.000 0.267 200 Q C -0.280 175.291 176.000 -0.715 0.000 1.011 200 Q CA -0.509 55.243 55.803 -0.085 0.000 0.740 200 Q CB 1.555 30.428 28.738 0.225 0.000 1.250 200 Q HN 0.621 nan 8.270 nan 0.000 0.458 201 G N 3.513 111.725 108.800 -0.981 0.000 2.467 201 G HA2 0.574 4.522 3.960 -0.020 0.000 0.257 201 G HA3 0.574 4.522 3.960 -0.020 0.000 0.257 201 G C -0.803 174.026 174.900 -0.118 0.000 1.227 201 G CA -0.622 43.964 45.100 -0.856 0.000 0.835 201 G HN 0.648 nan 8.290 nan 0.000 0.556 202 R N 2.407 123.016 120.500 0.181 0.000 2.575 202 R HA 0.266 4.594 4.340 -0.020 0.000 0.293 202 R C -2.239 174.149 176.300 0.146 0.000 0.983 202 R CA -1.802 54.363 56.100 0.108 0.000 0.887 202 R CB 2.511 32.844 30.300 0.055 0.000 1.184 202 R HN 0.218 nan 8.270 nan 0.000 0.445 203 P HA -0.240 nan 4.420 nan 0.000 0.221 203 P C 1.204 178.543 177.300 0.066 0.000 1.141 203 P CA 1.390 64.542 63.100 0.087 0.000 0.794 203 P CB 0.209 31.937 31.700 0.047 0.000 0.764 204 S N -0.941 114.780 115.700 0.035 0.000 2.515 204 S HA -0.067 4.391 4.470 -0.020 0.000 0.231 204 S C 1.205 175.771 174.600 -0.057 0.000 0.987 204 S CA 0.528 58.723 58.200 -0.008 0.000 0.936 204 S CB -0.744 62.444 63.200 -0.020 0.000 0.766 204 S HN 0.041 nan 8.310 nan 0.000 0.528 205 R N -1.380 119.071 120.500 -0.082 0.000 3.785 205 R HA -0.111 4.217 4.340 -0.020 0.000 0.476 205 R C -0.341 175.537 176.300 -0.704 0.000 0.905 205 R CA 1.416 57.334 56.100 -0.302 0.000 1.412 205 R CB -2.304 27.934 30.300 -0.104 0.000 2.077 205 R HN 0.449 nan 8.270 nan 0.000 0.504 206 L N 3.249 124.226 121.223 -0.410 0.000 2.719 206 L HA 0.218 4.546 4.340 -0.020 0.000 0.236 206 L C 0.375 177.081 176.870 -0.275 0.000 1.285 206 L CA -0.602 54.054 54.840 -0.307 0.000 1.222 206 L CB -0.172 41.801 42.059 -0.143 0.000 1.493 206 L HN 0.122 nan 8.230 nan 0.000 0.415 207 H N -0.187 118.804 119.070 -0.132 0.000 2.929 207 H HA 0.058 4.602 4.556 -0.020 0.000 0.358 207 H C -0.355 174.815 175.328 -0.263 0.000 1.111 207 H CA -0.182 55.669 56.048 -0.327 0.000 1.409 207 H CB 0.576 29.923 29.762 -0.693 0.000 1.373 207 H HN 0.221 nan 8.280 nan 0.000 0.610 208 D N 2.252 122.578 120.400 -0.124 0.000 2.295 208 D HA 0.190 4.818 4.640 -0.020 0.000 0.248 208 D C 0.461 176.740 176.300 -0.036 0.000 1.154 208 D CA -0.072 53.900 54.000 -0.047 0.000 0.857 208 D CB 0.917 41.788 40.800 0.118 0.000 1.117 208 D HN 0.219 nan 8.370 nan 0.000 0.468 209 R N 2.744 123.174 120.500 -0.117 0.000 2.480 209 R HA 0.468 4.796 4.340 -0.020 0.000 0.306 209 R C -0.949 175.234 176.300 -0.195 0.000 0.958 209 R CA -0.677 55.429 56.100 0.009 0.000 0.861 209 R CB 1.342 31.686 30.300 0.074 0.000 1.171 209 R HN 0.318 nan 8.270 nan 0.000 0.445 210 F N 1.308 121.385 119.950 0.211 0.000 2.547 210 F HA 0.402 4.917 4.527 -0.019 0.000 0.316 210 F C -0.383 175.560 175.800 0.240 0.000 1.121 210 F CA -0.930 57.176 58.000 0.176 0.000 0.911 210 F CB 2.367 41.465 39.000 0.163 0.000 1.179 210 F HN 0.059 nan 8.300 nan 0.000 0.443 211 V N 5.095 125.209 119.914 0.334 0.000 2.577 211 V HA 0.502 4.610 4.120 -0.020 0.000 0.303 211 V C -1.558 174.690 176.094 0.257 0.000 1.042 211 V CA -0.609 61.867 62.300 0.293 0.000 0.872 211 V CB 1.272 33.203 31.823 0.180 0.000 0.998 211 V HN 0.582 nan 8.190 nan 0.000 0.423 212 Y N 6.496 126.886 120.300 0.151 0.000 2.308 212 Y HA 0.762 5.301 4.550 -0.019 0.000 0.329 212 Y C 0.768 176.923 175.900 0.424 0.000 1.111 212 Y CA -0.305 57.896 58.100 0.169 0.000 1.179 212 Y CB 1.296 39.605 38.460 -0.253 0.000 1.201 212 Y HN 0.579 nan 8.280 nan 0.000 0.483 213 R N 2.491 123.413 120.500 0.703 0.000 2.668 213 R HA 0.761 5.088 4.340 -0.020 0.000 0.272 213 R C -1.487 174.961 176.300 0.247 0.000 1.019 213 R CA -1.355 55.055 56.100 0.517 0.000 0.894 213 R CB 2.559 33.007 30.300 0.247 0.000 1.228 213 R HN 0.699 nan 8.270 nan 0.000 0.460 214 R N 0.800 121.261 120.500 -0.064 0.000 2.522 214 R HA 0.286 4.614 4.340 -0.020 0.000 0.283 214 R C -0.071 176.130 176.300 -0.165 0.000 1.074 214 R CA -1.184 54.777 56.100 -0.233 0.000 0.925 214 R CB 1.595 31.530 30.300 -0.609 0.000 1.205 214 R HN 0.587 nan 8.270 nan 0.000 0.436 215 K N 0.785 121.125 120.400 -0.100 0.000 2.152 215 K HA -0.038 4.269 4.320 -0.020 0.000 0.206 215 K C 0.086 176.628 176.600 -0.096 0.000 1.048 215 K CA 1.067 57.310 56.287 -0.073 0.000 0.933 215 K CB -0.019 32.451 32.500 -0.050 0.000 0.721 215 K HN 0.516 nan 8.250 nan 0.000 0.447 216 T N 0.493 114.968 114.554 -0.132 0.000 2.906 216 T HA 0.056 4.394 4.350 -0.020 0.000 0.295 216 T C 0.324 174.910 174.700 -0.191 0.000 1.075 216 T CA -0.727 61.296 62.100 -0.129 0.000 1.005 216 T CB 2.686 71.498 68.868 -0.093 0.000 1.136 216 T HN 0.183 nan 8.240 nan 0.000 0.498 217 E N 1.072 121.180 120.200 -0.153 0.000 2.463 217 E HA -0.111 4.226 4.350 -0.020 0.000 0.201 217 E C 0.434 176.941 176.600 -0.156 0.000 1.045 217 E CA 0.887 57.188 56.400 -0.164 0.000 0.872 217 E CB 0.125 29.771 29.700 -0.089 0.000 0.797 217 E HN 0.327 nan 8.360 nan 0.000 0.538 218 N N 1.309 119.930 118.700 -0.132 0.000 2.234 218 N HA 0.076 4.803 4.740 -0.020 0.000 0.227 218 N C -1.056 174.388 175.510 -0.111 0.000 1.151 218 N CA 0.016 53.006 53.050 -0.100 0.000 0.865 218 N CB 0.689 39.139 38.487 -0.061 0.000 1.066 218 N HN 0.078 nan 8.380 nan 0.000 0.515 219 D N 1.484 121.783 120.400 -0.168 0.000 2.256 219 D HA 0.280 4.907 4.640 -0.020 0.000 0.246 219 D C -2.293 173.894 176.300 -0.189 0.000 1.042 219 D CA -1.302 52.610 54.000 -0.146 0.000 0.841 219 D CB 2.350 43.068 40.800 -0.136 0.000 1.223 219 D HN -0.014 nan 8.370 nan 0.000 0.470 220 P HA -0.060 nan 4.420 nan 0.000 0.264 220 P C -0.134 177.170 177.300 0.007 0.000 1.183 220 P CA -0.047 63.038 63.100 -0.026 0.000 0.763 220 P CB 0.520 32.240 31.700 0.034 0.000 0.807 221 W N 2.801 124.156 121.300 0.091 0.000 2.170 221 W HA 0.117 4.762 4.660 -0.025 0.000 0.342 221 W C 0.931 177.504 176.519 0.090 0.000 1.294 221 W CA 0.141 57.569 57.345 0.139 0.000 1.246 221 W CB 0.434 30.044 29.460 0.250 0.000 1.156 221 W HN 0.248 nan 8.180 nan 0.000 0.572 222 K N 1.804 122.448 120.400 0.406 0.000 2.541 222 K HA 0.379 4.687 4.320 -0.020 0.000 0.250 222 K C -1.205 175.418 176.600 0.038 0.000 0.950 222 K CA -0.625 55.761 56.287 0.164 0.000 0.805 222 K CB 1.513 34.084 32.500 0.118 0.000 1.166 222 K HN 0.185 nan 8.250 nan 0.000 0.430 223 V N 2.138 121.965 119.914 -0.145 0.000 2.567 223 V HA 0.665 4.773 4.120 -0.020 0.000 0.289 223 V C -0.178 175.893 176.094 -0.039 0.000 1.049 223 V CA -0.835 61.297 62.300 -0.281 0.000 0.969 223 V CB 1.400 32.900 31.823 -0.539 0.000 0.995 223 V HN 0.483 nan 8.190 nan 0.000 0.471 224 V N 3.268 123.214 119.914 0.053 0.000 3.178 224 V HA 0.531 4.639 4.120 -0.020 0.000 0.302 224 V C -0.786 175.340 176.094 0.055 0.000 1.262 224 V CA -0.841 61.504 62.300 0.074 0.000 1.030 224 V CB 2.614 34.462 31.823 0.042 0.000 1.074 224 V HN 0.939 nan 8.190 nan 0.000 0.438 225 R N 3.476 123.931 120.500 -0.074 0.000 2.265 225 R HA 0.620 4.948 4.340 -0.020 0.000 0.319 225 R C -1.323 174.875 176.300 -0.170 0.000 1.006 225 R CA -0.434 55.473 56.100 -0.321 0.000 0.880 225 R CB 1.111 31.197 30.300 -0.357 0.000 1.077 225 R HN 0.591 nan 8.270 nan 0.000 0.454 226 L N 2.474 123.605 121.223 -0.154 0.000 2.331 226 L HA 0.499 4.827 4.340 -0.020 0.000 0.275 226 L C 0.417 177.258 176.870 -0.048 0.000 1.022 226 L CA -0.982 53.826 54.840 -0.053 0.000 0.812 226 L CB 1.773 43.841 42.059 0.015 0.000 1.257 226 L HN 0.615 nan 8.230 nan 0.000 0.435 227 A N 3.761 126.569 122.820 -0.019 0.000 2.440 227 A HA 0.505 4.812 4.320 -0.020 0.000 0.251 227 A C -2.011 175.594 177.584 0.035 0.000 1.089 227 A CA -0.868 51.163 52.037 -0.011 0.000 0.779 227 A CB -0.520 18.475 19.000 -0.007 0.000 1.022 227 A HN 0.522 nan 8.150 nan 0.000 0.492 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.179 63.100 0.132 0.000 0.800 228 P CB 0.000 31.721 31.700 0.034 0.000 0.726