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 2fw2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ITYRDIVVKK EDGFTQIVLS TRSTEKNALN TEVIKEMVNA LNSAAADDSK DATA SEQUENCE LVLFSAAGSV FCCGLDFGYF VRHLRNDRNT ASLEMVDTIK NFVNTFIQFK DATA SEQUENCE KPIVVSVNGP AIGLGASILP LCDLVWANEK AWFQTPYTTF GQSPDGCSSI DATA SEQUENCE TFPKMMGKAS ANEMLIAGRK LTAREACAKG LVSQVFLTGT FTQEVMIQIK DATA SEQUENCE ELASYNAIVL EECKALVRCN IKLELEQANE RECEVLRKIW SSAQGIESML DATA SEQUENCE KYVEN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.821 176.117 -0.493 0.000 1.063 1 I CA 0.000 61.102 61.300 -0.331 0.000 1.566 1 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 2 T N 2.130 116.402 114.554 -0.469 0.000 2.888 2 T HA 0.457 4.807 4.350 -0.000 0.000 0.301 2 T C -1.114 173.219 174.700 -0.612 0.000 1.001 2 T CA 0.816 62.699 62.100 -0.363 0.000 1.147 2 T CB 0.017 68.761 68.868 -0.207 0.000 0.931 2 T HN 0.197 nan 8.240 nan 0.000 0.541 3 Y N 2.955 123.248 120.300 -0.013 0.000 2.492 3 Y HA 0.431 4.981 4.550 -0.000 0.000 0.346 3 Y C 1.177 177.066 175.900 -0.018 0.000 0.997 3 Y CA -1.357 56.733 58.100 -0.017 0.000 1.025 3 Y CB 1.673 40.123 38.460 -0.017 0.000 1.263 3 Y HN 0.621 nan 8.280 nan 0.000 0.454 4 R N 0.673 121.249 120.500 0.127 0.000 2.096 4 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 4 R C -0.125 176.203 176.300 0.046 0.000 1.127 4 R CA 2.313 58.448 56.100 0.059 0.000 0.968 4 R CB 0.125 30.442 30.300 0.030 0.000 0.861 4 R HN 0.801 nan 8.270 nan 0.000 0.440 5 D N 0.001 120.431 120.400 0.051 0.000 2.469 5 D HA 0.171 4.811 4.640 -0.000 0.000 0.213 5 D C 0.212 176.506 176.300 -0.009 0.000 1.135 5 D CA 0.186 54.185 54.000 -0.002 0.000 0.834 5 D CB 0.797 41.571 40.800 -0.044 0.000 1.009 5 D HN 0.314 nan 8.370 nan 0.000 0.507 6 I N -1.306 119.275 120.570 0.019 0.000 2.686 6 I HA 0.457 4.626 4.170 -0.000 0.000 0.295 6 I C -0.642 175.514 176.117 0.064 0.000 1.114 6 I CA -1.272 60.019 61.300 -0.014 0.000 1.038 6 I CB 2.450 40.351 38.000 -0.165 0.000 1.238 6 I HN -0.449 nan 8.210 nan 0.000 0.420 7 V N 5.116 125.064 119.914 0.057 0.000 2.347 7 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 7 V C 0.199 176.341 176.094 0.080 0.000 1.021 7 V CA -0.647 61.705 62.300 0.086 0.000 0.847 7 V CB 1.516 33.379 31.823 0.067 0.000 0.990 7 V HN 0.521 nan 8.190 nan 0.000 0.444 8 V N 5.446 125.429 119.914 0.115 0.000 2.427 8 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 8 V C 0.093 176.229 176.094 0.070 0.000 1.034 8 V CA -0.718 61.638 62.300 0.093 0.000 0.893 8 V CB 1.649 33.561 31.823 0.149 0.000 0.982 8 V HN 0.822 nan 8.190 nan 0.000 0.452 9 K N 4.082 124.509 120.400 0.045 0.000 2.507 9 K HA 0.382 4.702 4.320 -0.000 0.000 0.253 9 K C -0.490 176.075 176.600 -0.058 0.000 0.969 9 K CA -0.550 55.738 56.287 0.002 0.000 0.908 9 K CB 1.500 34.006 32.500 0.010 0.000 1.127 9 K HN 0.500 nan 8.250 nan 0.000 0.437 10 K N 2.712 123.075 120.400 -0.062 0.000 2.121 10 K HA 0.040 4.360 4.320 -0.000 0.000 0.235 10 K C 0.054 176.543 176.600 -0.187 0.000 1.200 10 K CA 0.012 56.241 56.287 -0.098 0.000 1.115 10 K CB 0.205 32.674 32.500 -0.051 0.000 1.474 10 K HN 0.396 nan 8.250 nan 0.000 0.295 11 E N 1.085 121.061 120.200 -0.373 0.000 2.622 11 E HA 0.009 4.359 4.350 -0.000 0.000 0.255 11 E C -0.687 175.637 176.600 -0.459 0.000 1.313 11 E CA -0.473 55.599 56.400 -0.545 0.000 1.011 11 E CB 0.556 29.578 29.700 -1.129 0.000 1.173 11 E HN 0.223 nan 8.360 nan 0.000 0.601 12 D N -0.463 119.718 120.400 -0.365 0.000 2.402 12 D HA 0.321 4.960 4.640 -0.000 0.000 0.235 12 D C 0.504 176.787 176.300 -0.029 0.000 1.226 12 D CA 1.126 55.044 54.000 -0.137 0.000 0.918 12 D CB -0.387 40.386 40.800 -0.045 0.000 1.043 12 D HN 0.556 nan 8.370 nan 0.000 0.506 13 G N 3.019 111.816 108.800 -0.005 0.000 2.213 13 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 13 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 13 G C 0.153 175.183 174.900 0.216 0.000 0.991 13 G CA 0.305 45.476 45.100 0.118 0.000 0.629 13 G HN 0.726 nan 8.290 nan 0.000 0.517 14 F N -0.845 119.124 119.950 0.032 0.000 2.654 14 F HA 0.791 5.318 4.527 -0.000 0.000 0.308 14 F C -0.658 175.167 175.800 0.042 0.000 1.108 14 F CA -0.870 57.154 58.000 0.041 0.000 0.957 14 F CB 1.201 40.225 39.000 0.040 0.000 1.309 14 F HN 0.044 nan 8.300 nan 0.000 0.446 15 T N 2.230 116.873 114.554 0.148 0.000 2.792 15 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 15 T C -1.233 173.587 174.700 0.201 0.000 0.990 15 T CA -0.520 61.614 62.100 0.057 0.000 0.960 15 T CB 1.424 70.327 68.868 0.058 0.000 0.939 15 T HN 0.773 nan 8.240 nan 0.000 0.439 16 Q N 3.748 123.651 119.800 0.172 0.000 2.290 16 Q HA 0.544 4.884 4.340 -0.000 0.000 0.259 16 Q C -1.205 174.874 176.000 0.132 0.000 0.941 16 Q CA -0.617 55.318 55.803 0.221 0.000 0.912 16 Q CB 0.702 29.612 28.738 0.287 0.000 1.244 16 Q HN 0.638 nan 8.270 nan 0.000 0.441 17 I N 4.307 124.956 120.570 0.132 0.000 2.330 17 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 17 I C -0.765 175.459 176.117 0.177 0.000 1.001 17 I CA -0.910 60.436 61.300 0.078 0.000 1.193 17 I CB 1.755 39.724 38.000 -0.052 0.000 1.345 17 I HN 0.346 nan 8.210 nan 0.000 0.461 18 V N 7.245 127.234 119.914 0.124 0.000 2.347 18 V HA 0.279 4.399 4.120 -0.000 0.000 0.280 18 V C 0.237 176.387 176.094 0.092 0.000 1.021 18 V CA -0.657 61.724 62.300 0.134 0.000 0.847 18 V CB 1.707 33.587 31.823 0.095 0.000 0.990 18 V HN 0.545 nan 8.190 nan 0.000 0.444 19 L N 4.051 125.341 121.223 0.112 0.000 2.433 19 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 19 L C 0.448 177.302 176.870 -0.027 0.000 1.128 19 L CA 0.541 55.396 54.840 0.025 0.000 0.875 19 L CB 1.164 43.205 42.059 -0.029 0.000 1.171 19 L HN 0.780 nan 8.230 nan 0.000 0.463 20 S N 2.342 118.026 115.700 -0.026 0.000 2.386 20 S HA 0.179 4.649 4.470 -0.000 0.000 0.152 20 S C -0.079 174.501 174.600 -0.032 0.000 1.511 20 S CA -0.676 57.509 58.200 -0.025 0.000 1.246 20 S CB 0.401 63.601 63.200 0.001 0.000 1.338 20 S HN 0.784 nan 8.310 nan 0.000 0.409 21 T N 1.113 115.634 114.554 -0.056 0.000 2.899 21 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 21 T C 0.917 175.587 174.700 -0.051 0.000 1.033 21 T CA -0.402 61.660 62.100 -0.064 0.000 1.084 21 T CB 1.280 70.090 68.868 -0.096 0.000 0.979 21 T HN 0.562 nan 8.240 nan 0.000 0.532 22 R N 0.263 120.733 120.500 -0.050 0.000 2.470 22 R HA 0.170 4.510 4.340 -0.000 0.000 0.210 22 R C 2.698 178.968 176.300 -0.051 0.000 0.873 22 R CA 0.592 56.668 56.100 -0.041 0.000 1.015 22 R CB -0.061 30.223 30.300 -0.025 0.000 1.348 22 R HN 0.761 nan 8.270 nan 0.000 0.650 23 S N 0.221 115.881 115.700 -0.066 0.000 2.474 23 S HA -0.047 4.422 4.470 -0.000 0.000 0.235 23 S C 0.912 175.449 174.600 -0.105 0.000 0.997 23 S CA 0.827 58.980 58.200 -0.079 0.000 0.949 23 S CB -0.317 62.827 63.200 -0.093 0.000 0.766 23 S HN 0.313 nan 8.310 nan 0.000 0.517 24 T N -1.298 113.186 114.554 -0.116 0.000 2.901 24 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 24 T C -0.930 173.717 174.700 -0.088 0.000 1.084 24 T CA -1.025 61.002 62.100 -0.122 0.000 1.008 24 T CB 1.603 70.363 68.868 -0.180 0.000 1.170 24 T HN 0.055 nan 8.240 nan 0.000 0.509 25 E N 1.261 121.416 120.200 -0.074 0.000 2.373 25 E HA 0.141 4.490 4.350 -0.000 0.000 0.263 25 E C 0.005 176.568 176.600 -0.062 0.000 1.073 25 E CA -0.420 55.947 56.400 -0.054 0.000 0.894 25 E CB 0.436 30.115 29.700 -0.035 0.000 1.008 25 E HN 0.632 nan 8.360 nan 0.000 0.420 26 K N 1.900 122.268 120.400 -0.053 0.000 3.177 26 K HA -0.280 4.040 4.320 -0.000 0.000 0.266 26 K C -0.535 176.009 176.600 -0.093 0.000 0.937 26 K CA 0.905 57.155 56.287 -0.062 0.000 0.702 26 K CB -2.054 30.421 32.500 -0.042 0.000 1.365 26 K HN 0.818 nan 8.250 nan 0.000 0.466 27 N N -1.836 116.801 118.700 -0.106 0.000 2.710 27 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 27 N C 0.212 175.634 175.510 -0.146 0.000 1.059 27 N CA 0.449 53.416 53.050 -0.138 0.000 0.720 27 N CB -0.462 37.910 38.487 -0.192 0.000 0.983 27 N HN 0.683 nan 8.380 nan 0.000 0.544 28 A N 0.249 122.988 122.820 -0.134 0.000 2.366 28 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 28 A C 0.418 177.885 177.584 -0.195 0.000 1.084 28 A CA -0.011 51.937 52.037 -0.150 0.000 0.794 28 A CB 0.495 19.409 19.000 -0.143 0.000 1.034 28 A HN 0.305 nan 8.150 nan 0.000 0.491 29 L N 2.214 123.311 121.223 -0.211 0.000 2.287 29 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 29 L C -0.063 176.623 176.870 -0.307 0.000 1.022 29 L CA -0.738 53.955 54.840 -0.246 0.000 0.814 29 L CB 1.103 43.025 42.059 -0.230 0.000 1.217 29 L HN 0.948 nan 8.230 nan 0.000 0.420 30 N N 0.073 118.490 118.700 -0.471 0.000 2.890 30 N HA 0.353 5.093 4.740 -0.000 0.000 0.317 30 N C 0.560 175.819 175.510 -0.418 0.000 1.355 30 N CA -0.812 51.741 53.050 -0.827 0.000 0.803 30 N CB 0.374 37.817 38.487 -1.740 0.000 1.465 30 N HN 0.296 nan 8.380 nan 0.000 0.591 31 T N 0.021 114.385 114.554 -0.317 0.000 2.653 31 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 31 T C 1.006 175.656 174.700 -0.082 0.000 1.035 31 T CA 2.102 64.195 62.100 -0.011 0.000 1.154 31 T CB -0.358 68.619 68.868 0.182 0.000 0.862 31 T HN 0.579 nan 8.240 nan 0.000 0.441 32 E N 0.414 120.533 120.200 -0.135 0.000 2.072 32 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 32 E C 2.365 178.900 176.600 -0.109 0.000 0.985 32 E CA 0.551 56.897 56.400 -0.090 0.000 0.801 32 E CB -0.555 29.098 29.700 -0.078 0.000 0.750 32 E HN 0.267 nan 8.360 nan 0.000 0.452 33 V N 0.722 120.528 119.914 -0.181 0.000 2.358 33 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 33 V C 2.138 178.120 176.094 -0.186 0.000 1.047 33 V CA 1.397 63.593 62.300 -0.173 0.000 1.035 33 V CB -0.392 31.305 31.823 -0.209 0.000 0.658 33 V HN 0.244 nan 8.190 nan 0.000 0.452 34 I N -0.321 120.101 120.570 -0.246 0.000 2.179 34 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 34 I C 2.537 178.588 176.117 -0.111 0.000 1.088 34 I CA 1.655 62.758 61.300 -0.329 0.000 1.357 34 I CB -0.290 37.450 38.000 -0.433 0.000 1.051 34 I HN 0.199 nan 8.210 nan 0.000 0.409 35 K N 0.546 120.910 120.400 -0.060 0.000 2.209 35 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 35 K C 1.935 178.539 176.600 0.008 0.000 1.048 35 K CA 1.219 57.508 56.287 0.002 0.000 0.940 35 K CB -0.005 32.505 32.500 0.018 0.000 0.729 35 K HN 0.336 nan 8.250 nan 0.000 0.451 36 E N -0.344 119.841 120.200 -0.025 0.000 2.046 36 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 36 E C 1.908 178.380 176.600 -0.213 0.000 0.982 36 E CA 0.883 57.252 56.400 -0.051 0.000 0.800 36 E CB 0.039 29.709 29.700 -0.050 0.000 0.756 36 E HN 0.179 nan 8.360 nan 0.000 0.449 37 M N 0.533 120.038 119.600 -0.159 0.000 2.108 37 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 37 M C 2.432 178.650 176.300 -0.136 0.000 1.066 37 M CA 1.184 56.393 55.300 -0.153 0.000 1.107 37 M CB -0.682 31.953 32.600 0.058 0.000 1.356 37 M HN 0.064 nan 8.290 nan 0.000 0.406 38 V N 1.108 121.013 119.914 -0.015 0.000 2.295 38 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 38 V C 2.181 178.257 176.094 -0.030 0.000 1.049 38 V CA 1.695 63.988 62.300 -0.012 0.000 1.024 38 V CB -0.913 30.954 31.823 0.073 0.000 0.648 38 V HN 0.441 nan 8.190 nan 0.000 0.447 39 N N 0.591 119.290 118.700 -0.000 0.000 2.120 39 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 39 N C 1.866 177.404 175.510 0.047 0.000 1.024 39 N CA 1.730 54.817 53.050 0.061 0.000 0.852 39 N CB -0.465 38.127 38.487 0.174 0.000 1.003 39 N HN 0.508 nan 8.380 nan 0.000 0.424 40 A N 1.016 123.762 122.820 -0.122 0.000 1.930 40 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 40 A C 2.416 179.943 177.584 -0.096 0.000 1.175 40 A CA 0.715 52.641 52.037 -0.185 0.000 0.627 40 A CB -0.586 18.085 19.000 -0.549 0.000 0.815 40 A HN 0.173 nan 8.150 nan 0.000 0.443 41 L N -0.404 120.732 121.223 -0.145 0.000 2.027 41 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 41 L C 2.291 179.261 176.870 0.166 0.000 1.074 41 L CA 1.650 56.441 54.840 -0.082 0.000 0.745 41 L CB -0.641 41.211 42.059 -0.345 0.000 0.898 41 L HN 0.483 nan 8.230 nan 0.000 0.433 42 N N -0.934 117.811 118.700 0.074 0.000 2.205 42 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 42 N C 1.828 177.367 175.510 0.048 0.000 1.015 42 N CA 1.299 54.385 53.050 0.061 0.000 0.862 42 N CB -0.003 38.505 38.487 0.034 0.000 0.986 42 N HN 0.219 nan 8.380 nan 0.000 0.429 43 S N 0.469 116.207 115.700 0.064 0.000 2.377 43 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 43 S C 2.184 176.818 174.600 0.056 0.000 1.030 43 S CA 0.683 58.919 58.200 0.060 0.000 0.970 43 S CB -0.159 63.097 63.200 0.095 0.000 0.830 43 S HN 0.431 nan 8.310 nan 0.000 0.473 44 A N 2.015 124.889 122.820 0.090 0.000 1.908 44 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 44 A C 2.372 180.007 177.584 0.085 0.000 1.181 44 A CA 1.819 53.929 52.037 0.122 0.000 0.627 44 A CB -1.221 17.899 19.000 0.200 0.000 0.818 44 A HN 0.513 nan 8.150 nan 0.000 0.445 45 A N -0.345 122.491 122.820 0.027 0.000 1.917 45 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 45 A C 2.426 179.927 177.584 -0.138 0.000 1.182 45 A CA 2.402 54.292 52.037 -0.245 0.000 0.633 45 A CB -0.871 17.917 19.000 -0.353 0.000 0.819 45 A HN 1.159 nan 8.150 nan 0.000 0.448 46 A N 0.093 122.876 122.820 -0.061 0.000 2.021 46 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 46 A C 1.099 178.667 177.584 -0.027 0.000 1.163 46 A CA 0.986 52.996 52.037 -0.044 0.000 0.676 46 A CB -0.463 18.522 19.000 -0.025 0.000 0.818 46 A HN 0.697 nan 8.150 nan 0.000 0.453 47 D N 0.205 120.598 120.400 -0.011 0.000 2.380 47 D HA 0.165 4.804 4.640 -0.000 0.000 0.254 47 D C -0.082 176.214 176.300 -0.007 0.000 1.288 47 D CA 0.233 54.231 54.000 -0.004 0.000 1.008 47 D CB 0.130 40.933 40.800 0.005 0.000 1.099 47 D HN 0.226 nan 8.370 nan 0.000 0.537 48 D N -2.049 118.348 120.400 -0.003 0.000 2.342 48 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 48 D C 0.038 176.346 176.300 0.014 0.000 1.101 48 D CA -0.446 53.554 54.000 0.001 0.000 0.837 48 D CB -0.702 40.097 40.800 -0.002 0.000 0.938 48 D HN 0.334 nan 8.370 nan 0.000 0.508 49 S N -0.085 115.629 115.700 0.023 0.000 2.573 49 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 49 S C 0.887 175.531 174.600 0.074 0.000 1.346 49 S CA -0.538 57.695 58.200 0.055 0.000 1.034 49 S CB 1.578 64.823 63.200 0.074 0.000 0.879 49 S HN 0.158 nan 8.310 nan 0.000 0.528 50 K N 0.387 120.851 120.400 0.106 0.000 2.356 50 K HA 0.200 4.520 4.320 -0.000 0.000 0.195 50 K C -0.463 176.214 176.600 0.128 0.000 1.037 50 K CA 0.315 56.665 56.287 0.105 0.000 1.014 50 K CB -0.401 32.168 32.500 0.114 0.000 0.815 50 K HN 0.587 nan 8.250 nan 0.000 0.507 51 L N -2.884 118.440 121.223 0.168 0.000 2.622 51 L HA 0.464 4.803 4.340 -0.000 0.000 0.258 51 L C -0.735 176.266 176.870 0.219 0.000 0.996 51 L CA -1.369 53.579 54.840 0.180 0.000 0.858 51 L CB 0.606 42.745 42.059 0.133 0.000 1.449 51 L HN -0.398 nan 8.230 nan 0.000 0.411 52 V N 1.745 121.781 119.914 0.202 0.000 2.483 52 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 52 V C -0.600 175.563 176.094 0.116 0.000 1.035 52 V CA -0.469 61.934 62.300 0.172 0.000 0.896 52 V CB 1.768 33.657 31.823 0.110 0.000 0.986 52 V HN 0.739 nan 8.190 nan 0.000 0.447 53 L N 5.614 126.934 121.223 0.162 0.000 2.305 53 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 53 L C -1.074 175.929 176.870 0.222 0.000 1.013 53 L CA -0.111 54.797 54.840 0.114 0.000 0.819 53 L CB 1.099 43.208 42.059 0.083 0.000 1.227 53 L HN 0.537 nan 8.230 nan 0.000 0.417 54 F N 5.035 125.001 119.950 0.027 0.000 2.334 54 F HA 0.691 5.218 4.527 -0.001 0.000 0.367 54 F C -0.363 175.548 175.800 0.186 0.000 1.115 54 F CA -0.610 57.452 58.000 0.104 0.000 1.116 54 F CB 0.635 39.718 39.000 0.137 0.000 1.230 54 F HN 0.585 nan 8.300 nan 0.000 0.484 55 S N 3.335 119.254 115.700 0.364 0.000 2.715 55 S HA 0.992 5.462 4.470 -0.000 0.000 0.307 55 S C -0.866 173.839 174.600 0.174 0.000 1.119 55 S CA -0.649 57.679 58.200 0.213 0.000 0.937 55 S CB 1.772 65.067 63.200 0.159 0.000 1.150 55 S HN 0.833 nan 8.310 nan 0.000 0.521 56 A N 0.299 123.204 122.820 0.141 0.000 2.498 56 A HA 0.874 5.194 4.320 -0.000 0.000 0.298 56 A C -0.727 176.893 177.584 0.059 0.000 1.075 56 A CA -0.690 51.360 52.037 0.021 0.000 0.714 56 A CB 1.146 20.050 19.000 -0.161 0.000 1.299 56 A HN 1.051 nan 8.150 nan 0.000 0.407 57 A N 0.434 123.267 122.820 0.020 0.000 2.304 57 A HA 0.821 5.141 4.320 -0.000 0.000 0.301 57 A C 1.083 178.673 177.584 0.011 0.000 1.132 57 A CA 0.724 52.777 52.037 0.027 0.000 0.819 57 A CB -0.011 19.000 19.000 0.019 0.000 1.094 57 A HN 2.923 nan 8.150 nan 0.000 0.492 58 G N 0.650 109.462 108.800 0.021 0.000 2.498 58 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.245 58 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.245 58 G C 0.900 175.803 174.900 0.004 0.000 1.204 58 G CA 0.922 46.027 45.100 0.008 0.000 0.933 58 G HN 2.145 nan 8.290 nan 0.000 0.574 59 S N -1.326 114.363 115.700 -0.018 0.000 2.526 59 S HA 0.559 5.029 4.470 -0.000 0.000 0.220 59 S C 0.779 175.334 174.600 -0.075 0.000 1.017 59 S CA 1.197 59.376 58.200 -0.035 0.000 0.930 59 S CB 0.722 63.907 63.200 -0.024 0.000 0.856 59 S HN 2.167 nan 8.310 nan 0.000 0.497 60 V N 0.988 120.856 119.914 -0.078 0.000 2.628 60 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 60 V C 0.561 176.608 176.094 -0.078 0.000 1.045 60 V CA -0.995 61.234 62.300 -0.119 0.000 0.905 60 V CB 1.440 33.183 31.823 -0.132 0.000 0.997 60 V HN 0.235 nan 8.190 nan 0.000 0.436 61 F N 5.009 124.817 119.950 -0.236 0.000 2.074 61 F HA 0.371 4.898 4.527 0.000 0.000 0.290 61 F C 0.799 176.510 175.800 -0.148 0.000 1.118 61 F CA 1.228 59.106 58.000 -0.203 0.000 1.199 61 F CB 0.236 39.084 39.000 -0.254 0.000 1.012 61 F HN 0.777 nan 8.300 nan 0.000 0.472 62 C N 1.094 120.272 119.300 -0.202 0.000 3.097 62 C HA 0.268 4.728 4.460 -0.000 0.000 0.422 62 C C 0.826 175.783 174.990 -0.055 0.000 0.999 62 C CA -1.150 57.736 59.018 -0.220 0.000 1.235 62 C CB -0.470 27.064 27.740 -0.343 0.000 1.615 62 C HN 0.709 nan 8.230 nan 0.000 0.553 63 C N 4.385 123.650 119.300 -0.058 0.000 2.578 63 C HA 0.640 5.100 4.460 -0.000 0.000 0.285 63 C C 1.529 176.546 174.990 0.044 0.000 1.297 63 C CA 0.665 59.688 59.018 0.008 0.000 1.690 63 C CB -2.000 25.749 27.740 0.015 0.000 1.773 63 C HN 2.426 nan 8.230 nan 0.000 0.594 64 G N 1.418 110.227 108.800 0.015 0.000 2.542 64 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.235 64 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.235 64 G C -0.519 174.297 174.900 -0.140 0.000 1.286 64 G CA -0.203 44.900 45.100 0.005 0.000 0.904 64 G HN 0.752 nan 8.290 nan 0.000 0.577 65 L N 0.957 122.010 121.223 -0.283 0.000 2.490 65 L HA 0.224 4.564 4.340 -0.000 0.000 0.274 65 L C 0.594 177.099 176.870 -0.608 0.000 1.201 65 L CA -0.113 54.451 54.840 -0.459 0.000 0.869 65 L CB 0.443 42.048 42.059 -0.756 0.000 1.123 65 L HN 0.574 nan 8.230 nan 0.000 0.484 66 D N 2.617 122.821 120.400 -0.327 0.000 2.435 66 D HA 0.043 4.683 4.640 -0.000 0.000 0.230 66 D C 0.709 176.919 176.300 -0.149 0.000 1.215 66 D CA -0.014 53.831 54.000 -0.258 0.000 0.947 66 D CB 0.422 41.039 40.800 -0.304 0.000 1.048 66 D HN 0.256 nan 8.370 nan 0.000 0.512 67 F N 1.478 121.495 119.950 0.111 0.000 2.365 67 F HA 0.079 4.605 4.527 -0.001 0.000 0.300 67 F C 2.516 178.354 175.800 0.062 0.000 1.090 67 F CA 0.652 58.726 58.000 0.124 0.000 1.408 67 F CB -0.324 38.752 39.000 0.127 0.000 1.060 67 F HN 0.455 nan 8.300 nan 0.000 0.534 68 G N -1.127 107.764 108.800 0.152 0.000 2.408 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 68 G C 1.593 176.457 174.900 -0.060 0.000 1.150 68 G CA 0.670 45.794 45.100 0.040 0.000 0.776 68 G HN 0.411 nan 8.290 nan 0.000 0.542 69 Y N 0.555 120.690 120.300 -0.276 0.000 2.114 69 Y HA -0.028 4.522 4.550 -0.000 0.000 0.284 69 Y C 2.359 177.868 175.900 -0.652 0.000 1.143 69 Y CA 1.696 59.488 58.100 -0.512 0.000 1.135 69 Y CB -0.273 37.769 38.460 -0.697 0.000 0.980 69 Y HN 0.176 nan 8.280 nan 0.000 0.499 70 F N -1.784 118.065 119.950 -0.168 0.000 2.293 70 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 70 F C 2.467 178.112 175.800 -0.258 0.000 1.089 70 F CA 0.934 58.786 58.000 -0.246 0.000 1.377 70 F CB -0.448 38.469 39.000 -0.138 0.000 1.051 70 F HN -0.033 nan 8.300 nan 0.000 0.511 71 V N 0.611 120.536 119.914 0.017 0.000 2.626 71 V HA -0.220 3.899 4.120 -0.000 0.000 0.252 71 V C 2.537 178.606 176.094 -0.041 0.000 1.067 71 V CA 1.631 63.938 62.300 0.011 0.000 1.081 71 V CB -0.406 31.451 31.823 0.058 0.000 0.686 71 V HN 0.274 nan 8.190 nan 0.000 0.468 72 R N -0.929 119.484 120.500 -0.146 0.000 2.081 72 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 72 R C 2.169 178.460 176.300 -0.015 0.000 1.131 72 R CA 2.182 58.212 56.100 -0.116 0.000 0.960 72 R CB -0.485 29.696 30.300 -0.199 0.000 0.856 72 R HN 0.740 nan 8.270 nan 0.000 0.436 73 H N -0.260 118.744 119.070 -0.111 0.000 2.321 73 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 73 H C 2.070 177.384 175.328 -0.023 0.000 1.087 73 H CA 1.079 57.077 56.048 -0.082 0.000 1.319 73 H CB 0.114 29.821 29.762 -0.092 0.000 1.379 73 H HN 0.096 nan 8.280 nan 0.000 0.501 74 L N 0.749 122.045 121.223 0.121 0.000 2.012 74 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 74 L C 2.555 179.462 176.870 0.063 0.000 1.073 74 L CA 1.517 56.404 54.840 0.078 0.000 0.748 74 L CB -0.670 41.417 42.059 0.046 0.000 0.891 74 L HN 0.105 nan 8.230 nan 0.000 0.431 75 R N -0.510 120.019 120.500 0.047 0.000 2.081 75 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 75 R C 2.087 178.408 176.300 0.035 0.000 1.131 75 R CA 1.368 57.491 56.100 0.037 0.000 0.960 75 R CB -0.178 30.137 30.300 0.024 0.000 0.856 75 R HN 0.387 nan 8.270 nan 0.000 0.436 76 N N 0.121 118.844 118.700 0.038 0.000 2.069 76 N HA -0.145 4.594 4.740 -0.000 0.000 0.191 76 N C -0.186 175.340 175.510 0.026 0.000 1.031 76 N CA 1.504 54.572 53.050 0.029 0.000 0.852 76 N CB -0.011 38.494 38.487 0.031 0.000 1.018 76 N HN 0.190 nan 8.380 nan 0.000 0.423 77 D N -1.055 119.366 120.400 0.035 0.000 2.527 77 D HA 0.099 4.738 4.640 -0.000 0.000 0.242 77 D C 0.687 177.014 176.300 0.046 0.000 1.285 77 D CA -0.236 53.782 54.000 0.031 0.000 0.886 77 D CB 0.475 41.283 40.800 0.014 0.000 1.402 77 D HN 0.166 nan 8.370 nan 0.000 0.528 78 R N 1.766 122.298 120.500 0.053 0.000 2.081 78 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 78 R C 0.726 177.072 176.300 0.077 0.000 1.131 78 R CA 0.841 56.984 56.100 0.071 0.000 0.960 78 R CB -0.238 30.106 30.300 0.073 0.000 0.856 78 R HN 0.076 nan 8.270 nan 0.000 0.436 79 N N 0.485 119.220 118.700 0.059 0.000 2.106 79 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 79 N C 1.717 177.261 175.510 0.056 0.000 1.029 79 N CA 2.089 55.173 53.050 0.057 0.000 0.848 79 N CB -0.672 37.840 38.487 0.042 0.000 1.007 79 N HN 0.276 nan 8.380 nan 0.000 0.423 80 T N 0.742 115.323 114.554 0.044 0.000 2.777 80 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 80 T C 1.916 176.645 174.700 0.049 0.000 1.040 80 T CA 1.322 63.444 62.100 0.038 0.000 1.141 80 T CB -0.275 68.604 68.868 0.019 0.000 0.868 80 T HN 0.324 nan 8.240 nan 0.000 0.444 81 A N 1.747 124.601 122.820 0.058 0.000 1.930 81 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 81 A C 2.554 180.199 177.584 0.102 0.000 1.176 81 A CA 1.722 53.805 52.037 0.077 0.000 0.632 81 A CB -0.699 18.357 19.000 0.094 0.000 0.819 81 A HN 0.571 nan 8.150 nan 0.000 0.445 82 S N -0.377 115.397 115.700 0.122 0.000 2.402 82 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 82 S C 1.817 176.527 174.600 0.183 0.000 1.021 82 S CA 1.304 59.621 58.200 0.195 0.000 0.974 82 S CB -0.462 62.881 63.200 0.240 0.000 0.800 82 S HN 0.398 nan 8.310 nan 0.000 0.484 83 L N 1.741 123.036 121.223 0.120 0.000 2.044 83 L HA 0.152 4.492 4.340 -0.000 0.000 0.205 83 L C 2.401 179.327 176.870 0.093 0.000 1.075 83 L CA 1.775 56.673 54.840 0.096 0.000 0.747 83 L CB -0.826 41.274 42.059 0.067 0.000 0.903 83 L HN 0.259 nan 8.230 nan 0.000 0.435 84 E N -0.672 119.579 120.200 0.084 0.000 2.058 84 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 84 E C 2.189 178.850 176.600 0.101 0.000 0.997 84 E CA 1.975 58.426 56.400 0.084 0.000 0.801 84 E CB -0.323 29.422 29.700 0.074 0.000 0.746 84 E HN 0.560 nan 8.360 nan 0.000 0.450 85 M N 0.440 120.099 119.600 0.098 0.000 2.086 85 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 85 M C 2.233 178.584 176.300 0.086 0.000 1.067 85 M CA 1.357 56.667 55.300 0.016 0.000 1.116 85 M CB 0.054 32.559 32.600 -0.159 0.000 1.348 85 M HN 0.005 nan 8.290 nan 0.000 0.407 86 V N 0.584 120.610 119.914 0.186 0.000 2.515 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 86 V C 1.663 177.830 176.094 0.122 0.000 1.058 86 V CA 1.874 64.290 62.300 0.194 0.000 1.064 86 V CB -0.695 31.233 31.823 0.175 0.000 0.675 86 V HN 0.487 nan 8.190 nan 0.000 0.461 87 D N -0.369 120.093 120.400 0.103 0.000 2.149 87 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 87 D C 2.348 178.708 176.300 0.099 0.000 0.972 87 D CA 1.867 55.920 54.000 0.088 0.000 0.835 87 D CB -0.147 40.697 40.800 0.074 0.000 0.966 87 D HN 0.583 nan 8.370 nan 0.000 0.476 88 T N -1.077 113.538 114.554 0.102 0.000 2.985 88 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 88 T C 2.249 177.033 174.700 0.140 0.000 1.076 88 T CA 0.320 62.484 62.100 0.107 0.000 1.135 88 T CB -0.251 68.672 68.868 0.092 0.000 0.890 88 T HN 0.055 nan 8.240 nan 0.000 0.480 89 I N 0.770 121.422 120.570 0.136 0.000 2.202 89 I HA -0.068 4.102 4.170 -0.000 0.000 0.242 89 I C 2.847 179.106 176.117 0.236 0.000 1.091 89 I CA 1.436 62.856 61.300 0.201 0.000 1.368 89 I CB -0.309 37.798 38.000 0.177 0.000 1.058 89 I HN 0.254 nan 8.210 nan 0.000 0.410 90 K N 1.031 121.527 120.400 0.160 0.000 2.063 90 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 90 K C 1.906 178.590 176.600 0.140 0.000 1.048 90 K CA 2.196 58.559 56.287 0.127 0.000 0.928 90 K CB -0.138 32.414 32.500 0.087 0.000 0.713 90 K HN 0.202 nan 8.250 nan 0.000 0.442 91 N N -0.418 118.373 118.700 0.153 0.000 2.216 91 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 91 N C 1.587 177.212 175.510 0.192 0.000 1.017 91 N CA 0.937 54.071 53.050 0.140 0.000 0.861 91 N CB -0.205 38.352 38.487 0.117 0.000 0.986 91 N HN 0.175 nan 8.380 nan 0.000 0.428 92 F N 0.863 120.865 119.950 0.085 0.000 2.051 92 F HA -0.115 4.413 4.527 0.000 0.000 0.296 92 F C 2.049 177.996 175.800 0.246 0.000 1.122 92 F CA 1.274 59.351 58.000 0.127 0.000 1.201 92 F CB -0.764 38.319 39.000 0.138 0.000 0.978 92 F HN -0.079 nan 8.300 nan 0.000 0.472 93 V N 0.907 120.938 119.914 0.193 0.000 2.332 93 V HA -0.363 3.756 4.120 -0.000 0.000 0.248 93 V C 2.399 178.558 176.094 0.108 0.000 1.055 93 V CA 2.329 64.686 62.300 0.096 0.000 1.038 93 V CB -1.030 30.858 31.823 0.109 0.000 0.651 93 V HN 0.527 nan 8.190 nan 0.000 0.450 94 N N -0.336 118.422 118.700 0.098 0.000 2.223 94 N HA -0.169 4.570 4.740 -0.000 0.000 0.185 94 N C 1.761 177.307 175.510 0.061 0.000 1.016 94 N CA 1.736 54.831 53.050 0.076 0.000 0.863 94 N CB 0.053 38.580 38.487 0.067 0.000 0.983 94 N HN 0.513 nan 8.380 nan 0.000 0.429 95 T N 0.260 114.826 114.554 0.020 0.000 2.720 95 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 95 T C 1.442 176.079 174.700 -0.105 0.000 1.037 95 T CA 1.177 63.239 62.100 -0.064 0.000 1.144 95 T CB -0.362 68.390 68.868 -0.194 0.000 0.864 95 T HN 0.213 nan 8.240 nan 0.000 0.444 96 F N 0.804 120.674 119.950 -0.133 0.000 2.113 96 F HA 0.108 4.635 4.527 -0.001 0.000 0.297 96 F C 2.192 177.991 175.800 -0.001 0.000 1.103 96 F CA 0.598 58.517 58.000 -0.135 0.000 1.248 96 F CB -0.607 38.255 39.000 -0.230 0.000 0.999 96 F HN 0.088 nan 8.300 nan 0.000 0.475 97 I N -0.286 120.392 120.570 0.179 0.000 2.163 97 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 97 I C 2.058 178.244 176.117 0.116 0.000 1.085 97 I CA 1.264 62.638 61.300 0.123 0.000 1.347 97 I CB -0.413 37.636 38.000 0.081 0.000 1.044 97 I HN 0.173 nan 8.210 nan 0.000 0.408 98 Q N -0.182 119.683 119.800 0.109 0.000 2.425 98 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 98 Q C 0.264 176.315 176.000 0.085 0.000 0.933 98 Q CA 0.124 55.972 55.803 0.076 0.000 0.939 98 Q CB -0.149 28.616 28.738 0.045 0.000 1.044 98 Q HN 0.312 nan 8.270 nan 0.000 0.513 99 F N 1.767 121.699 119.950 -0.030 0.000 2.543 99 F HA -0.032 4.494 4.527 -0.001 0.000 0.375 99 F C 1.369 177.159 175.800 -0.016 0.000 1.075 99 F CA 0.663 58.636 58.000 -0.046 0.000 1.225 99 F CB 0.714 39.671 39.000 -0.072 0.000 1.099 99 F HN -0.184 nan 8.300 nan 0.000 0.561 100 K N 3.192 123.397 120.400 -0.325 0.000 2.284 100 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 100 K C 0.254 176.805 176.600 -0.083 0.000 1.048 100 K CA 0.505 56.692 56.287 -0.166 0.000 0.987 100 K CB 0.235 32.614 32.500 -0.202 0.000 0.800 100 K HN 0.482 nan 8.250 nan 0.000 0.486 101 K N 1.571 121.894 120.400 -0.127 0.000 2.144 101 K HA 0.202 4.522 4.320 -0.000 0.000 0.270 101 K C -2.647 174.109 176.600 0.260 0.000 1.005 101 K CA -2.220 54.113 56.287 0.077 0.000 0.932 101 K CB 0.818 33.376 32.500 0.097 0.000 1.021 101 K HN -0.213 nan 8.250 nan 0.000 0.462 102 P HA 0.018 nan 4.420 nan 0.000 0.267 102 P C -0.770 176.627 177.300 0.162 0.000 1.200 102 P CA 0.314 63.506 63.100 0.153 0.000 0.772 102 P CB 0.379 32.138 31.700 0.098 0.000 0.855 103 I N 2.182 122.809 120.570 0.096 0.000 2.382 103 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 103 I C -0.257 175.832 176.117 -0.047 0.000 1.002 103 I CA -0.987 60.330 61.300 0.029 0.000 1.135 103 I CB 1.662 39.659 38.000 -0.006 0.000 1.288 103 I HN -0.037 nan 8.210 nan 0.000 0.448 104 V N 6.952 126.786 119.914 -0.133 0.000 2.465 104 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 104 V C -0.030 175.925 176.094 -0.230 0.000 1.045 104 V CA -0.607 61.474 62.300 -0.365 0.000 0.938 104 V CB 1.910 33.319 31.823 -0.690 0.000 0.986 104 V HN 0.505 nan 8.190 nan 0.000 0.467 105 V N 4.673 124.423 119.914 -0.272 0.000 2.448 105 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 105 V C 0.073 176.035 176.094 -0.220 0.000 1.025 105 V CA 0.029 62.220 62.300 -0.181 0.000 0.859 105 V CB 2.137 33.865 31.823 -0.159 0.000 0.988 105 V HN 0.884 nan 8.190 nan 0.000 0.431 106 S N 5.448 121.075 115.700 -0.121 0.000 2.423 106 S HA 0.556 5.026 4.470 -0.000 0.000 0.317 106 S C -0.642 173.997 174.600 0.066 0.000 1.065 106 S CA -0.477 57.754 58.200 0.051 0.000 1.111 106 S CB 0.636 63.850 63.200 0.023 0.000 0.968 106 S HN 0.720 nan 8.310 nan 0.000 0.474 107 V N 7.403 127.347 119.914 0.051 0.000 2.318 107 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 107 V C 1.091 177.055 176.094 -0.216 0.000 1.030 107 V CA -0.759 61.381 62.300 -0.266 0.000 0.844 107 V CB 0.989 32.562 31.823 -0.416 0.000 1.015 107 V HN 0.922 nan 8.190 nan 0.000 0.460 108 N N 3.702 122.348 118.700 -0.091 0.000 2.392 108 N HA 0.160 4.900 4.740 -0.000 0.000 0.177 108 N C 0.575 175.929 175.510 -0.261 0.000 1.066 108 N CA 0.844 53.767 53.050 -0.211 0.000 0.895 108 N CB 1.415 39.948 38.487 0.077 0.000 0.988 108 N HN 0.660 nan 8.380 nan 0.000 0.457 109 G N -0.084 108.568 108.800 -0.246 0.000 2.570 109 G HA2 0.399 4.359 3.960 -0.000 0.000 0.310 109 G HA3 0.399 4.359 3.960 -0.000 0.000 0.310 109 G C -3.236 171.350 174.900 -0.524 0.000 1.266 109 G CA -0.915 43.986 45.100 -0.332 0.000 0.825 109 G HN -0.132 nan 8.290 nan 0.000 0.483 110 P HA 0.374 nan 4.420 nan 0.000 0.264 110 P C -0.485 176.438 177.300 -0.630 0.000 1.183 110 P CA 0.447 62.835 63.100 -1.188 0.000 0.763 110 P CB 0.971 31.791 31.700 -1.467 0.000 0.807 111 A N 4.375 126.832 122.820 -0.605 0.000 2.291 111 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 111 A C -0.591 176.977 177.584 -0.027 0.000 1.224 111 A CA -0.536 51.419 52.037 -0.137 0.000 0.821 111 A CB 0.227 19.210 19.000 -0.029 0.000 1.172 111 A HN 0.445 nan 8.150 nan 0.000 0.494 112 I N 2.151 122.769 120.570 0.079 0.000 2.582 112 I HA 0.615 4.784 4.170 -0.000 0.000 0.292 112 I C 1.057 177.332 176.117 0.263 0.000 1.066 112 I CA 0.198 61.607 61.300 0.181 0.000 1.053 112 I CB 2.138 40.259 38.000 0.201 0.000 1.241 112 I HN 1.081 nan 8.210 nan 0.000 0.421 113 G N 4.031 113.014 108.800 0.305 0.000 2.629 113 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.313 113 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.313 113 G C 0.667 175.766 174.900 0.332 0.000 1.217 113 G CA 0.788 46.123 45.100 0.390 0.000 0.994 113 G HN 0.625 nan 8.290 nan 0.000 0.549 114 L N 2.463 123.888 121.223 0.336 0.000 2.191 114 L HA 0.239 4.579 4.340 -0.000 0.000 0.212 114 L C 2.985 180.019 176.870 0.273 0.000 1.103 114 L CA 2.990 58.006 54.840 0.294 0.000 0.769 114 L CB -0.973 41.240 42.059 0.258 0.000 0.908 114 L HN 0.907 nan 8.230 nan 0.000 0.438 115 G N -1.284 107.662 108.800 0.243 0.000 2.432 115 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 115 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 115 G C 1.496 176.594 174.900 0.331 0.000 1.135 115 G CA 0.698 45.964 45.100 0.277 0.000 0.767 115 G HN 0.574 nan 8.290 nan 0.000 0.550 116 A N 0.832 123.828 122.820 0.293 0.000 1.956 116 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 116 A C 2.616 180.391 177.584 0.317 0.000 1.188 116 A CA 1.714 53.952 52.037 0.335 0.000 0.675 116 A CB -0.445 18.788 19.000 0.388 0.000 0.845 116 A HN 0.624 nan 8.150 nan 0.000 0.455 117 S N 0.855 116.713 115.700 0.263 0.000 2.453 117 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 117 S C 1.794 176.440 174.600 0.076 0.000 1.005 117 S CA 1.028 59.326 58.200 0.163 0.000 0.949 117 S CB -0.874 62.402 63.200 0.126 0.000 0.774 117 S HN 0.763 nan 8.310 nan 0.000 0.510 118 I N -1.058 119.530 120.570 0.030 0.000 2.928 118 I HA 0.073 4.243 4.170 -0.000 0.000 0.266 118 I C 2.037 178.038 176.117 -0.192 0.000 1.234 118 I CA 0.503 61.670 61.300 -0.222 0.000 1.483 118 I CB -0.578 37.100 38.000 -0.536 0.000 1.097 118 I HN 0.184 nan 8.210 nan 0.000 0.455 119 L N 1.413 122.628 121.223 -0.013 0.000 2.042 119 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 119 L C -0.053 176.805 176.870 -0.019 0.000 1.076 119 L CA 1.671 56.500 54.840 -0.018 0.000 0.749 119 L CB -2.225 39.837 42.059 0.005 0.000 0.893 119 L HN 0.274 nan 8.230 nan 0.000 0.432 120 P HA -0.121 nan 4.420 nan 0.000 0.225 120 P C 1.703 179.015 177.300 0.020 0.000 1.148 120 P CA 1.120 64.249 63.100 0.049 0.000 0.779 120 P CB 0.063 31.850 31.700 0.144 0.000 0.780 121 L N -2.390 118.818 121.223 -0.026 0.000 2.395 121 L HA -0.010 4.330 4.340 -0.000 0.000 0.218 121 L C 1.238 178.134 176.870 0.043 0.000 1.130 121 L CA 0.251 55.086 54.840 -0.009 0.000 0.826 121 L CB -0.679 41.335 42.059 -0.075 0.000 0.941 121 L HN 0.014 nan 8.230 nan 0.000 0.451 122 C N -0.226 119.083 119.300 0.015 0.000 2.411 122 C HA 0.116 4.576 4.460 -0.000 0.000 0.358 122 C C 1.680 176.685 174.990 0.025 0.000 1.349 122 C CA -0.714 58.337 59.018 0.055 0.000 2.326 122 C CB 1.011 28.784 27.740 0.055 0.000 2.166 122 C HN 0.403 nan 8.230 nan 0.000 0.609 123 D N -0.597 119.808 120.400 0.009 0.000 2.525 123 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 123 D C -0.081 176.199 176.300 -0.034 0.000 1.000 123 D CA 0.874 54.876 54.000 0.003 0.000 0.923 123 D CB 0.298 41.114 40.800 0.026 0.000 1.101 123 D HN 0.355 nan 8.370 nan 0.000 0.493 124 L N 0.990 122.142 121.223 -0.118 0.000 2.370 124 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 124 L C -1.014 175.680 176.870 -0.293 0.000 1.002 124 L CA -0.845 53.881 54.840 -0.191 0.000 0.818 124 L CB 3.343 45.202 42.059 -0.333 0.000 1.325 124 L HN -0.323 nan 8.230 nan 0.000 0.418 125 V N 0.808 120.617 119.914 -0.176 0.000 2.462 125 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 125 V C -1.308 174.894 176.094 0.180 0.000 1.020 125 V CA -0.512 61.725 62.300 -0.106 0.000 0.857 125 V CB 1.589 33.363 31.823 -0.081 0.000 1.013 125 V HN 0.529 nan 8.190 nan 0.000 0.431 126 W N 3.385 124.747 121.300 0.104 0.000 2.376 126 W HA 0.827 5.486 4.660 -0.001 0.000 0.312 126 W C 0.159 176.842 176.519 0.273 0.000 1.060 126 W CA -1.265 56.246 57.345 0.276 0.000 1.221 126 W CB 1.751 31.306 29.460 0.159 0.000 1.281 126 W HN 0.597 nan 8.180 nan 0.000 0.456 127 A N 3.762 126.930 122.820 0.580 0.000 2.355 127 A HA 0.431 4.751 4.320 -0.000 0.000 0.317 127 A C -0.093 177.568 177.584 0.129 0.000 1.094 127 A CA -0.760 51.447 52.037 0.282 0.000 0.764 127 A CB 1.053 20.241 19.000 0.313 0.000 1.230 127 A HN 0.529 nan 8.150 nan 0.000 0.448 128 N N 1.168 119.507 118.700 -0.602 0.000 2.454 128 N HA -0.054 4.686 4.740 -0.000 0.000 0.254 128 N C 1.252 176.665 175.510 -0.162 0.000 1.228 128 N CA 0.681 53.339 53.050 -0.653 0.000 0.900 128 N CB 0.841 38.691 38.487 -1.063 0.000 1.089 128 N HN 0.790 nan 8.380 nan 0.000 0.449 129 E N 2.747 122.931 120.200 -0.027 0.000 2.209 129 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 129 E C 0.393 177.009 176.600 0.026 0.000 0.993 129 E CA 1.055 57.475 56.400 0.034 0.000 0.819 129 E CB 0.025 29.754 29.700 0.048 0.000 0.745 129 E HN 0.474 nan 8.360 nan 0.000 0.477 130 K N 0.782 121.169 120.400 -0.022 0.000 2.400 130 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 130 K C 0.796 177.395 176.600 -0.003 0.000 1.033 130 K CA 0.555 56.850 56.287 0.013 0.000 1.021 130 K CB 0.154 32.653 32.500 -0.002 0.000 0.808 130 K HN 0.189 nan 8.250 nan 0.000 0.505 131 A N 2.919 125.664 122.820 -0.125 0.000 2.531 131 A HA 0.155 4.475 4.320 -0.000 0.000 0.236 131 A C 0.119 177.585 177.584 -0.197 0.000 1.062 131 A CA -0.046 51.812 52.037 -0.298 0.000 0.760 131 A CB -0.088 18.698 19.000 -0.357 0.000 0.995 131 A HN 0.430 nan 8.150 nan 0.000 0.501 132 W N 0.302 121.303 121.300 -0.498 0.000 3.032 132 W HA 0.764 5.424 4.660 -0.001 0.000 0.341 132 W C -2.358 173.707 176.519 -0.757 0.000 1.202 132 W CA -1.429 55.678 57.345 -0.397 0.000 1.132 132 W CB 0.951 30.341 29.460 -0.116 0.000 1.465 132 W HN 0.436 nan 8.180 nan 0.000 0.576 133 F N 1.406 121.608 119.950 0.419 0.000 2.561 133 F HA 0.455 4.982 4.527 0.001 0.000 0.313 133 F C -0.098 175.892 175.800 0.316 0.000 1.126 133 F CA -0.777 57.364 58.000 0.235 0.000 0.918 133 F CB 2.511 41.565 39.000 0.089 0.000 1.199 133 F HN 0.313 nan 8.300 nan 0.000 0.444 134 Q N 0.902 120.948 119.800 0.411 0.000 2.391 134 Q HA 0.503 4.843 4.340 -0.000 0.000 0.279 134 Q C -1.348 174.751 176.000 0.165 0.000 1.028 134 Q CA -0.720 55.256 55.803 0.289 0.000 0.836 134 Q CB 2.795 31.740 28.738 0.345 0.000 1.414 134 Q HN 0.772 nan 8.270 nan 0.000 0.397 135 T N -0.278 114.278 114.554 0.003 0.000 3.401 135 T HA 0.400 4.749 4.350 -0.000 0.000 0.341 135 T C -2.558 171.721 174.700 -0.701 0.000 1.674 135 T CA -1.445 60.434 62.100 -0.367 0.000 1.600 135 T CB 0.741 69.379 68.868 -0.383 0.000 0.974 135 T HN 0.343 nan 8.240 nan 0.000 0.672 136 P HA 0.183 nan 4.420 nan 0.000 0.218 136 P C 0.193 176.958 177.300 -0.892 0.000 1.793 136 P CA -0.509 62.201 63.100 -0.649 0.000 0.941 136 P CB -0.407 30.965 31.700 -0.547 0.000 1.919 137 Y N 0.854 120.917 120.300 -0.396 0.000 2.207 137 Y HA -0.205 4.345 4.550 -0.001 0.000 0.287 137 Y C 2.608 178.386 175.900 -0.204 0.000 1.156 137 Y CA 2.125 60.092 58.100 -0.222 0.000 1.182 137 Y CB -1.954 36.482 38.460 -0.041 0.000 0.979 137 Y HN 0.227 nan 8.280 nan 0.000 0.521 138 T N -4.524 110.001 114.554 -0.047 0.000 2.995 138 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 138 T C 1.760 176.409 174.700 -0.085 0.000 1.091 138 T CA 1.470 63.547 62.100 -0.039 0.000 1.128 138 T CB -0.643 68.212 68.868 -0.022 0.000 0.891 138 T HN 0.254 nan 8.240 nan 0.000 0.492 139 T N 1.806 116.237 114.554 -0.205 0.000 2.770 139 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 139 T C 1.403 176.003 174.700 -0.168 0.000 1.039 139 T CA 0.795 62.796 62.100 -0.166 0.000 1.143 139 T CB -0.444 68.309 68.868 -0.191 0.000 0.866 139 T HN 0.305 nan 8.240 nan 0.000 0.428 140 F N 1.592 121.319 119.950 -0.372 0.000 2.120 140 F HA 0.136 4.662 4.527 -0.000 0.000 0.300 140 F C 2.204 177.823 175.800 -0.302 0.000 1.095 140 F CA 0.690 58.304 58.000 -0.644 0.000 1.249 140 F CB -1.314 37.328 39.000 -0.596 0.000 0.995 140 F HN 0.396 nan 8.300 nan 0.000 0.480 141 G N 0.427 109.255 108.800 0.046 0.000 2.215 141 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.198 141 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.198 141 G C -0.168 174.781 174.900 0.082 0.000 1.047 141 G CA 0.075 45.208 45.100 0.054 0.000 0.747 141 G HN 0.629 nan 8.290 nan 0.000 0.495 142 Q N -0.876 118.989 119.800 0.109 0.000 2.544 142 Q HA 0.825 5.165 4.340 -0.000 0.000 0.291 142 Q C 0.258 176.222 176.000 -0.060 0.000 1.068 142 Q CA -0.371 55.447 55.803 0.025 0.000 0.785 142 Q CB 1.336 30.162 28.738 0.146 0.000 1.481 142 Q HN 0.776 nan 8.270 nan 0.000 0.430 143 S N -0.401 115.160 115.700 -0.230 0.000 2.707 143 S HA 0.641 5.111 4.470 -0.000 0.000 0.276 143 S C -2.428 171.806 174.600 -0.611 0.000 1.179 143 S CA -1.185 56.832 58.200 -0.305 0.000 0.992 143 S CB 0.494 63.536 63.200 -0.263 0.000 1.030 143 S HN 0.535 nan 8.310 nan 0.000 0.554 144 P HA 0.323 nan 4.420 nan 0.000 0.272 144 P C -0.965 175.946 177.300 -0.648 0.000 1.230 144 P CA -0.111 62.314 63.100 -1.126 0.000 0.788 144 P CB 0.266 31.636 31.700 -0.550 0.000 0.949 145 D N -1.324 118.776 120.400 -0.499 0.000 2.566 145 D HA 0.514 5.154 4.640 -0.000 0.000 0.254 145 D C 0.599 176.873 176.300 -0.043 0.000 1.090 145 D CA -0.829 53.081 54.000 -0.150 0.000 1.034 145 D CB 0.344 41.150 40.800 0.010 0.000 1.434 145 D HN 0.575 nan 8.370 nan 0.000 0.509 146 G N -1.279 107.526 108.800 0.008 0.000 2.159 146 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 146 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 146 G C 0.955 175.831 174.900 -0.040 0.000 0.977 146 G CA 0.254 45.360 45.100 0.009 0.000 0.652 146 G HN 1.438 nan 8.290 nan 0.000 0.531 147 C N -1.182 118.083 119.300 -0.058 0.000 4.933 147 C HA -0.287 4.173 4.460 -0.000 0.000 0.249 147 C C 2.801 177.731 174.990 -0.100 0.000 1.406 147 C CA 1.856 60.838 59.018 -0.060 0.000 1.505 147 C CB -2.463 25.264 27.740 -0.022 0.000 1.870 147 C HN 2.089 nan 8.230 nan 0.000 0.651 148 S N 1.522 117.101 115.700 -0.201 0.000 2.465 148 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 148 S C 1.561 175.996 174.600 -0.277 0.000 1.000 148 S CA 1.724 59.663 58.200 -0.435 0.000 0.964 148 S CB -0.492 62.158 63.200 -0.916 0.000 0.763 148 S HN 1.345 nan 8.310 nan 0.000 0.512 149 S N 2.164 117.765 115.700 -0.165 0.000 2.474 149 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 149 S C 1.776 176.362 174.600 -0.024 0.000 0.997 149 S CA 0.744 58.892 58.200 -0.087 0.000 0.949 149 S CB -0.849 62.291 63.200 -0.100 0.000 0.766 149 S HN 0.919 nan 8.310 nan 0.000 0.517 150 I N -0.517 120.045 120.570 -0.014 0.000 3.718 150 I HA 0.161 4.331 4.170 -0.000 0.000 0.297 150 I C 2.263 178.421 176.117 0.068 0.000 1.220 150 I CA 0.636 61.951 61.300 0.024 0.000 1.381 150 I CB -0.667 37.340 38.000 0.012 0.000 1.238 150 I HN 0.254 nan 8.210 nan 0.000 0.448 151 T N -0.535 114.068 114.554 0.083 0.000 2.821 151 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 151 T C 1.702 176.582 174.700 0.299 0.000 1.046 151 T CA 1.091 63.285 62.100 0.157 0.000 1.139 151 T CB -0.711 68.251 68.868 0.157 0.000 0.871 151 T HN 0.262 nan 8.240 nan 0.000 0.454 152 F N 2.829 122.792 119.950 0.022 0.000 2.084 152 F HA 0.200 4.726 4.527 -0.001 0.000 0.296 152 F C -0.479 175.329 175.800 0.012 0.000 1.111 152 F CA 0.081 58.094 58.000 0.021 0.000 1.224 152 F CB -1.949 37.077 39.000 0.044 0.000 0.991 152 F HN 0.216 nan 8.300 nan 0.000 0.471 153 P HA -0.163 nan 4.420 nan 0.000 0.218 153 P C 1.304 178.645 177.300 0.069 0.000 1.148 153 P CA 1.832 64.996 63.100 0.107 0.000 0.822 153 P CB -0.143 31.607 31.700 0.082 0.000 0.784 154 K N -0.672 119.772 120.400 0.074 0.000 2.288 154 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 154 K C 1.998 178.617 176.600 0.031 0.000 1.048 154 K CA 1.275 57.590 56.287 0.047 0.000 0.956 154 K CB -0.305 32.224 32.500 0.048 0.000 0.746 154 K HN 0.312 nan 8.250 nan 0.000 0.461 155 M N -1.394 118.223 119.600 0.028 0.000 2.534 155 M HA 0.162 4.642 4.480 -0.000 0.000 0.263 155 M C 1.672 177.952 176.300 -0.034 0.000 1.152 155 M CA 0.951 56.245 55.300 -0.011 0.000 1.145 155 M CB 0.212 32.791 32.600 -0.035 0.000 1.333 155 M HN -0.036 nan 8.290 nan 0.000 0.477 156 M N -0.869 118.714 119.600 -0.028 0.000 2.268 156 M HA 0.642 5.122 4.480 -0.000 0.000 0.355 156 M C 0.350 176.641 176.300 -0.015 0.000 0.938 156 M CA 0.102 55.377 55.300 -0.042 0.000 1.025 156 M CB 1.127 33.671 32.600 -0.092 0.000 1.773 156 M HN 0.257 nan 8.290 nan 0.000 0.613 157 G N 2.512 111.316 108.800 0.006 0.000 2.733 157 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.686 157 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.686 157 G C -0.045 174.873 174.900 0.030 0.000 1.373 157 G CA 0.022 45.131 45.100 0.015 0.000 0.838 157 G HN 0.442 nan 8.290 nan 0.000 0.588 158 K N 0.579 120.999 120.400 0.032 0.000 2.026 158 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 158 K C 2.866 179.491 176.600 0.040 0.000 1.048 158 K CA 2.238 58.550 56.287 0.041 0.000 0.929 158 K CB -0.419 32.099 32.500 0.030 0.000 0.713 158 K HN 1.092 nan 8.250 nan 0.000 0.439 159 A N 0.967 123.803 122.820 0.026 0.000 1.851 159 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 159 A C 2.270 179.868 177.584 0.023 0.000 1.195 159 A CA 2.249 54.299 52.037 0.021 0.000 0.622 159 A CB -0.916 18.090 19.000 0.011 0.000 0.831 159 A HN 0.413 nan 8.150 nan 0.000 0.444 160 S N -0.272 115.436 115.700 0.013 0.000 2.400 160 S HA -0.054 4.415 4.470 -0.000 0.000 0.232 160 S C 2.246 176.859 174.600 0.021 0.000 1.025 160 S CA 1.167 59.368 58.200 0.003 0.000 0.993 160 S CB -0.487 62.700 63.200 -0.022 0.000 0.808 160 S HN 0.803 nan 8.310 nan 0.000 0.478 161 A N 2.256 125.110 122.820 0.056 0.000 1.883 161 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 161 A C 1.810 179.497 177.584 0.172 0.000 1.186 161 A CA 1.813 53.942 52.037 0.153 0.000 0.624 161 A CB -0.855 18.266 19.000 0.202 0.000 0.822 161 A HN 0.648 nan 8.150 nan 0.000 0.444 162 N N -0.497 118.268 118.700 0.107 0.000 2.459 162 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 162 N C 1.443 176.996 175.510 0.072 0.000 1.046 162 N CA 0.678 53.781 53.050 0.090 0.000 0.904 162 N CB -0.023 38.499 38.487 0.058 0.000 0.964 162 N HN 0.424 nan 8.380 nan 0.000 0.444 163 E N 0.833 121.067 120.200 0.057 0.000 2.077 163 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 163 E C 1.812 178.442 176.600 0.050 0.000 0.989 163 E CA 1.057 57.479 56.400 0.037 0.000 0.800 163 E CB -0.052 29.659 29.700 0.018 0.000 0.746 163 E HN 0.525 nan 8.360 nan 0.000 0.452 164 M N -0.137 119.518 119.600 0.090 0.000 2.160 164 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 164 M C 2.430 178.810 176.300 0.134 0.000 1.073 164 M CA 0.940 56.318 55.300 0.129 0.000 1.142 164 M CB -0.160 32.560 32.600 0.199 0.000 1.358 164 M HN 0.043 nan 8.290 nan 0.000 0.422 165 L N -0.448 120.893 121.223 0.197 0.000 2.109 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 165 L C 2.209 179.172 176.870 0.155 0.000 1.086 165 L CA 0.661 55.635 54.840 0.223 0.000 0.760 165 L CB -0.269 41.925 42.059 0.225 0.000 0.910 165 L HN 0.299 nan 8.230 nan 0.000 0.437 166 I N -0.694 119.929 120.570 0.089 0.000 3.039 166 I HA 0.055 4.225 4.170 -0.000 0.000 0.270 166 I C 2.243 178.370 176.117 0.017 0.000 1.150 166 I CA 0.854 62.184 61.300 0.049 0.000 1.448 166 I CB -0.635 37.389 38.000 0.039 0.000 1.197 166 I HN 0.054 nan 8.210 nan 0.000 0.450 167 A N 0.169 122.999 122.820 0.016 0.000 2.275 167 A HA 0.415 4.735 4.320 -0.000 0.000 0.212 167 A C 1.740 179.312 177.584 -0.020 0.000 1.201 167 A CA 0.645 52.681 52.037 -0.001 0.000 0.843 167 A CB -0.611 18.391 19.000 0.005 0.000 0.873 167 A HN 0.522 nan 8.150 nan 0.000 0.492 168 G N -0.073 108.705 108.800 -0.036 0.000 2.168 168 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 168 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 168 G C 0.384 175.263 174.900 -0.035 0.000 0.997 168 G CA 0.638 45.699 45.100 -0.064 0.000 0.708 168 G HN 0.886 nan 8.290 nan 0.000 0.520 169 R N 0.556 121.050 120.500 -0.010 0.000 2.585 169 R HA 0.385 4.725 4.340 -0.000 0.000 0.275 169 R C 0.343 176.659 176.300 0.025 0.000 1.018 169 R CA 0.533 56.632 56.100 -0.002 0.000 1.072 169 R CB 0.294 30.599 30.300 0.008 0.000 0.953 169 R HN 0.324 nan 8.270 nan 0.000 0.419 170 K N 4.345 124.745 120.400 -0.001 0.000 2.206 170 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 170 K C -1.094 175.551 176.600 0.076 0.000 0.967 170 K CA -0.903 55.412 56.287 0.046 0.000 0.844 170 K CB 1.383 33.782 32.500 -0.168 0.000 1.099 170 K HN 0.223 nan 8.250 nan 0.000 0.441 171 L N 2.578 123.924 121.223 0.206 0.000 2.309 171 L HA 0.250 4.590 4.340 -0.000 0.000 0.282 171 L C 0.765 177.829 176.870 0.324 0.000 1.036 171 L CA -0.199 54.761 54.840 0.200 0.000 0.806 171 L CB 1.293 43.452 42.059 0.167 0.000 1.220 171 L HN 0.764 nan 8.230 nan 0.000 0.429 172 T N -0.372 114.308 114.554 0.210 0.000 2.748 172 T HA 0.335 4.685 4.350 -0.000 0.000 0.304 172 T C 1.387 176.272 174.700 0.308 0.000 1.041 172 T CA -0.018 62.226 62.100 0.240 0.000 1.033 172 T CB 0.651 69.593 68.868 0.123 0.000 0.995 172 T HN 0.626 nan 8.240 nan 0.000 0.536 173 A N 1.008 124.016 122.820 0.314 0.000 1.940 173 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 173 A C 2.610 180.278 177.584 0.140 0.000 1.176 173 A CA 1.355 53.590 52.037 0.330 0.000 0.631 173 A CB -0.720 18.439 19.000 0.265 0.000 0.814 173 A HN 0.895 nan 8.150 nan 0.000 0.446 174 R N -0.482 120.078 120.500 0.099 0.000 2.066 174 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 174 R C 2.129 178.439 176.300 0.016 0.000 1.131 174 R CA 1.636 57.762 56.100 0.044 0.000 0.955 174 R CB -0.349 29.971 30.300 0.033 0.000 0.851 174 R HN 0.691 nan 8.270 nan 0.000 0.432 175 E N 0.513 120.728 120.200 0.026 0.000 2.110 175 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 175 E C 2.000 178.570 176.600 -0.050 0.000 0.988 175 E CA 1.171 57.569 56.400 -0.004 0.000 0.804 175 E CB -0.101 29.607 29.700 0.013 0.000 0.745 175 E HN 0.350 nan 8.360 nan 0.000 0.458 176 A N 0.719 123.496 122.820 -0.070 0.000 1.930 176 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 176 A C 2.358 179.812 177.584 -0.216 0.000 1.175 176 A CA 1.193 53.090 52.037 -0.233 0.000 0.627 176 A CB -1.010 17.679 19.000 -0.519 0.000 0.815 176 A HN 0.462 nan 8.150 nan 0.000 0.443 177 C N -0.729 118.495 119.300 -0.127 0.000 2.432 177 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 177 C C 3.196 178.144 174.990 -0.070 0.000 1.249 177 C CA 1.201 60.171 59.018 -0.081 0.000 1.725 177 C CB -1.289 26.435 27.740 -0.027 0.000 2.028 177 C HN 0.682 nan 8.230 nan 0.000 0.477 178 A N -0.225 122.560 122.820 -0.058 0.000 2.024 178 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 178 A C 1.980 179.524 177.584 -0.067 0.000 1.164 178 A CA 1.703 53.709 52.037 -0.051 0.000 0.643 178 A CB -0.343 18.634 19.000 -0.039 0.000 0.806 178 A HN 0.603 nan 8.150 nan 0.000 0.451 179 K N -1.558 118.783 120.400 -0.098 0.000 2.404 179 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 179 K C 1.169 177.687 176.600 -0.137 0.000 1.023 179 K CA 0.655 56.870 56.287 -0.120 0.000 1.094 179 K CB -0.196 32.211 32.500 -0.156 0.000 0.841 179 K HN 0.787 nan 8.250 nan 0.000 0.523 180 G N 1.296 110.021 108.800 -0.125 0.000 2.157 180 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 180 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 180 G C 0.700 175.511 174.900 -0.148 0.000 0.979 180 G CA 0.467 45.501 45.100 -0.109 0.000 0.650 180 G HN 0.330 nan 8.290 nan 0.000 0.529 181 L N 0.086 121.166 121.223 -0.239 0.000 2.162 181 L HA 0.504 4.844 4.340 -0.000 0.000 0.205 181 L C 1.269 177.953 176.870 -0.309 0.000 1.086 181 L CA 1.173 55.821 54.840 -0.319 0.000 0.778 181 L CB 0.315 42.073 42.059 -0.501 0.000 0.928 181 L HN 0.155 nan 8.230 nan 0.000 0.446 182 V N 0.038 119.778 119.914 -0.290 0.000 2.483 182 V HA 0.286 4.405 4.120 -0.000 0.000 0.295 182 V C 1.070 177.148 176.094 -0.026 0.000 1.035 182 V CA 0.317 62.521 62.300 -0.161 0.000 0.896 182 V CB 1.537 33.257 31.823 -0.171 0.000 0.986 182 V HN 0.387 nan 8.190 nan 0.000 0.447 183 S N 2.458 118.211 115.700 0.088 0.000 2.492 183 S HA 0.207 4.677 4.470 -0.000 0.000 0.218 183 S C 0.409 175.114 174.600 0.174 0.000 1.016 183 S CA -0.055 58.226 58.200 0.134 0.000 0.916 183 S CB 0.291 63.593 63.200 0.169 0.000 0.791 183 S HN 0.723 nan 8.310 nan 0.000 0.513 184 Q N 0.469 120.436 119.800 0.279 0.000 2.309 184 Q HA 0.555 4.894 4.340 -0.000 0.000 0.273 184 Q C -2.235 173.891 176.000 0.208 0.000 1.040 184 Q CA -0.548 55.327 55.803 0.120 0.000 0.834 184 Q CB 2.552 31.245 28.738 -0.075 0.000 1.345 184 Q HN 0.186 nan 8.270 nan 0.000 0.414 185 V N 3.998 123.912 119.914 0.001 0.000 2.459 185 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 185 V C -0.897 175.171 176.094 -0.043 0.000 1.029 185 V CA -0.398 61.975 62.300 0.122 0.000 0.874 185 V CB 1.166 33.029 31.823 0.066 0.000 0.985 185 V HN 0.602 nan 8.190 nan 0.000 0.438 186 F N 3.978 123.983 119.950 0.092 0.000 2.467 186 F HA 0.579 5.106 4.527 -0.000 0.000 0.336 186 F C 0.230 176.079 175.800 0.082 0.000 1.123 186 F CA -0.909 57.156 58.000 0.109 0.000 0.964 186 F CB 1.517 40.690 39.000 0.288 0.000 1.136 186 F HN 0.240 nan 8.300 nan 0.000 0.447 187 L N 2.451 123.788 121.223 0.190 0.000 2.506 187 L HA 0.025 4.365 4.340 -0.000 0.000 0.281 187 L C 1.637 178.595 176.870 0.146 0.000 1.228 187 L CA 0.017 54.931 54.840 0.122 0.000 0.850 187 L CB 0.408 42.510 42.059 0.072 0.000 1.110 187 L HN 0.865 nan 8.230 nan 0.000 0.496 188 T N -0.490 114.117 114.554 0.088 0.000 2.607 188 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 188 T C 1.871 176.633 174.700 0.103 0.000 1.049 188 T CA 1.123 63.267 62.100 0.073 0.000 1.162 188 T CB -1.056 67.833 68.868 0.035 0.000 0.863 188 T HN 0.819 nan 8.240 nan 0.000 0.424 189 G N 1.995 110.844 108.800 0.082 0.000 2.550 189 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.222 189 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.222 189 G C 1.352 176.309 174.900 0.095 0.000 1.113 189 G CA 1.585 46.730 45.100 0.075 0.000 0.748 189 G HN 0.868 nan 8.290 nan 0.000 0.585 190 T N -3.446 111.185 114.554 0.128 0.000 3.448 190 T HA 0.396 4.746 4.350 -0.000 0.000 0.271 190 T C 0.947 175.756 174.700 0.181 0.000 1.002 190 T CA -0.597 61.578 62.100 0.124 0.000 0.995 190 T CB 0.040 68.967 68.868 0.098 0.000 1.153 190 T HN 0.047 nan 8.240 nan 0.000 0.510 191 F N 3.323 123.288 119.950 0.025 0.000 2.074 191 F HA -0.029 4.497 4.527 -0.001 0.000 0.293 191 F C 2.475 178.204 175.800 -0.118 0.000 1.116 191 F CA 2.142 60.113 58.000 -0.049 0.000 1.212 191 F CB -0.625 38.344 39.000 -0.052 0.000 0.998 191 F HN 0.387 nan 8.300 nan 0.000 0.471 192 T N -1.535 112.917 114.554 -0.171 0.000 2.857 192 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 192 T C 1.959 176.547 174.700 -0.187 0.000 1.048 192 T CA 1.309 63.252 62.100 -0.263 0.000 1.139 192 T CB -0.872 67.959 68.868 -0.061 0.000 0.874 192 T HN 0.547 nan 8.240 nan 0.000 0.455 193 Q N 1.057 120.805 119.800 -0.086 0.000 2.045 193 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 193 Q C 2.404 178.355 176.000 -0.082 0.000 0.991 193 Q CA 2.149 57.921 55.803 -0.052 0.000 0.851 193 Q CB -0.271 28.463 28.738 -0.006 0.000 0.911 193 Q HN 0.543 nan 8.270 nan 0.000 0.418 194 E N -0.384 119.762 120.200 -0.090 0.000 2.072 194 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 194 E C 1.966 178.456 176.600 -0.183 0.000 0.985 194 E CA 1.259 57.629 56.400 -0.050 0.000 0.801 194 E CB -0.224 29.585 29.700 0.182 0.000 0.750 194 E HN 0.295 nan 8.360 nan 0.000 0.452 195 V N 0.667 120.319 119.914 -0.436 0.000 2.282 195 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 195 V C 2.325 178.339 176.094 -0.133 0.000 1.057 195 V CA 1.923 64.000 62.300 -0.371 0.000 1.032 195 V CB -0.502 30.972 31.823 -0.582 0.000 0.645 195 V HN 0.366 nan 8.190 nan 0.000 0.447 196 M N -1.104 118.407 119.600 -0.148 0.000 2.175 196 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 196 M C 2.172 178.425 176.300 -0.078 0.000 1.063 196 M CA 1.689 56.934 55.300 -0.092 0.000 1.119 196 M CB -1.050 31.528 32.600 -0.036 0.000 1.377 196 M HN 0.285 nan 8.290 nan 0.000 0.415 197 I N 0.046 120.575 120.570 -0.068 0.000 2.163 197 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 197 I C 2.489 178.565 176.117 -0.069 0.000 1.085 197 I CA 1.418 62.684 61.300 -0.056 0.000 1.347 197 I CB -0.429 37.542 38.000 -0.049 0.000 1.044 197 I HN 0.413 nan 8.210 nan 0.000 0.408 198 Q N -0.044 119.705 119.800 -0.086 0.000 2.123 198 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 198 Q C 2.279 178.325 176.000 0.077 0.000 0.966 198 Q CA 1.203 56.967 55.803 -0.065 0.000 0.845 198 Q CB -0.088 28.451 28.738 -0.332 0.000 0.907 198 Q HN 0.420 nan 8.270 nan 0.000 0.439 199 I N 1.226 121.832 120.570 0.060 0.000 2.394 199 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 199 I C 1.706 177.632 176.117 -0.318 0.000 1.136 199 I CA 1.425 62.633 61.300 -0.154 0.000 1.425 199 I CB 0.062 37.769 38.000 -0.489 0.000 1.079 199 I HN -0.001 nan 8.210 nan 0.000 0.425 200 K N 0.001 120.265 120.400 -0.227 0.000 2.155 200 K HA -0.124 4.195 4.320 -0.000 0.000 0.203 200 K C 1.937 178.479 176.600 -0.096 0.000 1.052 200 K CA 1.243 57.480 56.287 -0.084 0.000 0.948 200 K CB -0.117 32.388 32.500 0.008 0.000 0.728 200 K HN 0.413 nan 8.250 nan 0.000 0.448 201 E N 1.044 121.169 120.200 -0.125 0.000 2.038 201 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 201 E C 2.031 178.352 176.600 -0.464 0.000 1.000 201 E CA 1.185 57.454 56.400 -0.219 0.000 0.803 201 E CB -0.146 29.472 29.700 -0.137 0.000 0.750 201 E HN 0.228 nan 8.360 nan 0.000 0.448 202 L N 0.359 121.409 121.223 -0.289 0.000 2.093 202 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 202 L C 2.492 179.269 176.870 -0.155 0.000 1.085 202 L CA 0.814 55.506 54.840 -0.247 0.000 0.755 202 L CB -0.438 41.664 42.059 0.073 0.000 0.904 202 L HN 0.128 nan 8.230 nan 0.000 0.435 203 A N -0.092 122.682 122.820 -0.075 0.000 2.168 203 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 203 A C 2.421 180.013 177.584 0.013 0.000 1.152 203 A CA 1.390 53.459 52.037 0.052 0.000 0.716 203 A CB -0.423 18.702 19.000 0.208 0.000 0.794 203 A HN 0.508 nan 8.150 nan 0.000 0.465 204 S N -1.480 114.148 115.700 -0.121 0.000 2.527 204 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 204 S C 0.467 175.065 174.600 -0.003 0.000 0.985 204 S CA -0.320 57.829 58.200 -0.085 0.000 0.921 204 S CB -0.475 62.647 63.200 -0.129 0.000 0.772 204 S HN 0.353 nan 8.310 nan 0.000 0.529 205 Y N 2.895 123.230 120.300 0.059 0.000 2.357 205 Y HA 0.358 4.908 4.550 0.001 0.000 0.340 205 Y C 0.913 176.841 175.900 0.046 0.000 1.260 205 Y CA -1.991 56.139 58.100 0.049 0.000 1.425 205 Y CB -0.192 38.299 38.460 0.051 0.000 1.326 205 Y HN 0.224 nan 8.280 nan 0.000 0.580 206 N N 0.543 119.376 118.700 0.222 0.000 2.357 206 N HA 0.092 4.832 4.740 -0.000 0.000 0.257 206 N C 0.717 176.293 175.510 0.109 0.000 1.250 206 N CA 0.573 53.697 53.050 0.123 0.000 0.862 206 N CB 0.708 39.241 38.487 0.076 0.000 1.066 206 N HN 0.756 nan 8.380 nan 0.000 0.468 207 A N 4.456 127.326 122.820 0.084 0.000 1.877 207 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 207 A C 2.034 179.649 177.584 0.052 0.000 1.186 207 A CA 1.205 53.284 52.037 0.070 0.000 0.620 207 A CB -0.677 18.355 19.000 0.053 0.000 0.822 207 A HN 0.832 nan 8.150 nan 0.000 0.443 208 I N -0.444 120.149 120.570 0.038 0.000 2.226 208 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 208 I C 2.368 178.499 176.117 0.024 0.000 1.100 208 I CA 1.034 62.348 61.300 0.024 0.000 1.374 208 I CB -0.308 37.702 38.000 0.017 0.000 1.057 208 I HN 0.157 nan 8.210 nan 0.000 0.413 209 V N 1.140 121.071 119.914 0.028 0.000 2.255 209 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 209 V C 2.421 178.531 176.094 0.026 0.000 1.051 209 V CA 1.919 64.229 62.300 0.017 0.000 1.018 209 V CB -0.584 31.242 31.823 0.005 0.000 0.641 209 V HN 0.362 nan 8.190 nan 0.000 0.445 210 L N -0.337 120.918 121.223 0.054 0.000 2.012 210 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 210 L C 2.605 179.507 176.870 0.053 0.000 1.073 210 L CA 2.228 57.111 54.840 0.071 0.000 0.748 210 L CB -0.554 41.571 42.059 0.111 0.000 0.891 210 L HN 0.417 nan 8.230 nan 0.000 0.431 211 E N -0.317 119.907 120.200 0.041 0.000 2.106 211 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 211 E C 2.113 178.724 176.600 0.018 0.000 0.984 211 E CA 0.778 57.193 56.400 0.024 0.000 0.806 211 E CB 0.210 29.914 29.700 0.007 0.000 0.750 211 E HN 0.345 nan 8.360 nan 0.000 0.458 212 E N 0.128 120.337 120.200 0.016 0.000 2.077 212 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 212 E C 2.250 178.858 176.600 0.013 0.000 0.989 212 E CA 0.970 57.377 56.400 0.011 0.000 0.800 212 E CB -0.438 29.266 29.700 0.006 0.000 0.746 212 E HN 0.413 nan 8.360 nan 0.000 0.452 213 C N 0.981 120.290 119.300 0.017 0.000 2.429 213 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 213 C C 2.683 177.689 174.990 0.027 0.000 1.262 213 C CA 0.950 59.978 59.018 0.018 0.000 1.733 213 C CB -0.671 27.079 27.740 0.018 0.000 2.010 213 C HN 0.352 nan 8.230 nan 0.000 0.483 214 K N 2.047 122.468 120.400 0.036 0.000 2.057 214 K HA -0.035 4.284 4.320 -0.000 0.000 0.207 214 K C 1.998 178.621 176.600 0.037 0.000 1.049 214 K CA 2.003 58.318 56.287 0.046 0.000 0.931 214 K CB -0.566 31.971 32.500 0.062 0.000 0.714 214 K HN 0.347 nan 8.250 nan 0.000 0.440 215 A N 0.562 123.397 122.820 0.025 0.000 1.898 215 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 215 A C 2.225 179.820 177.584 0.017 0.000 1.181 215 A CA 1.431 53.478 52.037 0.018 0.000 0.620 215 A CB -0.628 18.377 19.000 0.008 0.000 0.819 215 A HN 0.316 nan 8.150 nan 0.000 0.442 216 L N -0.582 120.651 121.223 0.016 0.000 2.056 216 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 216 L C 2.470 179.350 176.870 0.017 0.000 1.078 216 L CA 1.006 55.854 54.840 0.014 0.000 0.749 216 L CB -0.456 41.609 42.059 0.010 0.000 0.901 216 L HN 0.237 nan 8.230 nan 0.000 0.433 217 V N -0.389 119.538 119.914 0.022 0.000 2.453 217 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 217 V C 2.601 178.712 176.094 0.028 0.000 1.048 217 V CA 1.584 63.898 62.300 0.024 0.000 1.049 217 V CB -0.529 31.311 31.823 0.028 0.000 0.672 217 V HN 0.379 nan 8.190 nan 0.000 0.457 218 R N -0.242 120.278 120.500 0.032 0.000 2.093 218 R HA -0.071 4.268 4.340 -0.000 0.000 0.224 218 R C 2.226 178.543 176.300 0.029 0.000 1.101 218 R CA 1.715 57.837 56.100 0.037 0.000 0.979 218 R CB -1.484 28.844 30.300 0.046 0.000 0.877 218 R HN 0.440 nan 8.270 nan 0.000 0.441 219 C N 0.919 120.233 119.300 0.023 0.000 2.320 219 C HA -0.258 4.202 4.460 -0.000 0.000 0.266 219 C C 2.574 177.574 174.990 0.016 0.000 1.119 219 C CA 1.889 60.917 59.018 0.017 0.000 1.813 219 C CB -1.259 26.489 27.740 0.014 0.000 2.057 219 C HN 0.713 nan 8.230 nan 0.000 0.433 220 N N 0.205 118.915 118.700 0.017 0.000 2.309 220 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 220 N C 1.351 176.871 175.510 0.017 0.000 1.018 220 N CA 1.734 54.793 53.050 0.015 0.000 0.876 220 N CB -0.082 38.414 38.487 0.015 0.000 0.972 220 N HN 0.797 nan 8.380 nan 0.000 0.434 221 I N -3.378 117.204 120.570 0.021 0.000 4.154 221 I HA 0.204 4.374 4.170 -0.000 0.000 0.334 221 I C 1.861 177.992 176.117 0.024 0.000 1.371 221 I CA -0.359 60.954 61.300 0.022 0.000 1.110 221 I CB 0.179 38.195 38.000 0.027 0.000 1.085 221 I HN -0.204 nan 8.210 nan 0.000 0.398 222 K N 1.508 121.922 120.400 0.024 0.000 1.991 222 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 222 K C 2.093 178.707 176.600 0.022 0.000 1.049 222 K CA 2.059 58.361 56.287 0.026 0.000 0.932 222 K CB -0.157 32.358 32.500 0.025 0.000 0.717 222 K HN 0.322 nan 8.250 nan 0.000 0.441 223 L N 1.737 122.970 121.223 0.017 0.000 2.042 223 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 223 L C 1.832 178.709 176.870 0.012 0.000 1.076 223 L CA 1.836 56.684 54.840 0.013 0.000 0.749 223 L CB -0.317 41.749 42.059 0.010 0.000 0.893 223 L HN 0.246 nan 8.230 nan 0.000 0.432 224 E N -0.702 119.505 120.200 0.012 0.000 2.085 224 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 224 E C 2.235 178.841 176.600 0.010 0.000 0.994 224 E CA 1.676 58.082 56.400 0.010 0.000 0.801 224 E CB -0.266 29.441 29.700 0.012 0.000 0.743 224 E HN 0.502 nan 8.360 nan 0.000 0.453 225 L N 0.722 121.954 121.223 0.016 0.000 2.017 225 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 225 L C 2.348 179.227 176.870 0.015 0.000 1.073 225 L CA 1.391 56.241 54.840 0.017 0.000 0.745 225 L CB -0.419 41.657 42.059 0.028 0.000 0.894 225 L HN 0.139 nan 8.230 nan 0.000 0.432 226 E N -0.235 119.976 120.200 0.018 0.000 2.077 226 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 226 E C 2.271 178.877 176.600 0.009 0.000 0.989 226 E CA 1.267 57.678 56.400 0.018 0.000 0.800 226 E CB -0.088 29.624 29.700 0.019 0.000 0.746 226 E HN 0.527 nan 8.360 nan 0.000 0.452 227 Q N 0.043 119.846 119.800 0.005 0.000 2.119 227 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 227 Q C 2.182 178.175 176.000 -0.011 0.000 0.972 227 Q CA 1.207 57.008 55.803 -0.002 0.000 0.847 227 Q CB -0.083 28.653 28.738 -0.002 0.000 0.903 227 Q HN 0.245 nan 8.270 nan 0.000 0.433 228 A N 1.297 124.110 122.820 -0.012 0.000 1.898 228 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 228 A C 1.867 179.432 177.584 -0.031 0.000 1.181 228 A CA 1.690 53.712 52.037 -0.025 0.000 0.620 228 A CB -0.659 18.327 19.000 -0.024 0.000 0.819 228 A HN 0.336 nan 8.150 nan 0.000 0.442 229 N N -0.071 118.620 118.700 -0.014 0.000 2.043 229 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 229 N C 1.717 177.220 175.510 -0.010 0.000 1.037 229 N CA 1.826 54.872 53.050 -0.006 0.000 0.851 229 N CB -0.300 38.198 38.487 0.018 0.000 1.027 229 N HN 0.387 nan 8.380 nan 0.000 0.422 230 E N 0.590 120.787 120.200 -0.005 0.000 2.070 230 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 230 E C 2.092 178.676 176.600 -0.027 0.000 1.004 230 E CA 0.828 57.223 56.400 -0.008 0.000 0.805 230 E CB -0.291 29.407 29.700 -0.003 0.000 0.744 230 E HN 0.415 nan 8.360 nan 0.000 0.451 231 R N 0.612 121.091 120.500 -0.035 0.000 2.073 231 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 231 R C 2.190 178.442 176.300 -0.079 0.000 1.134 231 R CA 1.563 57.633 56.100 -0.050 0.000 0.952 231 R CB -0.006 30.266 30.300 -0.046 0.000 0.850 231 R HN 0.189 nan 8.270 nan 0.000 0.433 232 E N -0.436 119.709 120.200 -0.091 0.000 2.051 232 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 232 E C 2.170 178.674 176.600 -0.159 0.000 0.991 232 E CA 1.500 57.816 56.400 -0.140 0.000 0.799 232 E CB -0.106 29.508 29.700 -0.142 0.000 0.748 232 E HN 0.411 nan 8.360 nan 0.000 0.449 233 C N 0.935 120.173 119.300 -0.103 0.000 2.429 233 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 233 C C 2.458 177.391 174.990 -0.095 0.000 1.262 233 C CA 0.630 59.596 59.018 -0.087 0.000 1.733 233 C CB -0.768 26.962 27.740 -0.016 0.000 2.010 233 C HN 0.467 nan 8.230 nan 0.000 0.483 234 E N 0.201 120.356 120.200 -0.075 0.000 2.070 234 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 234 E C 2.113 178.651 176.600 -0.103 0.000 1.004 234 E CA 1.655 58.015 56.400 -0.067 0.000 0.805 234 E CB -0.118 29.552 29.700 -0.050 0.000 0.744 234 E HN 0.481 nan 8.360 nan 0.000 0.451 235 V N 0.991 120.819 119.914 -0.142 0.000 2.358 235 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 235 V C 2.258 178.188 176.094 -0.272 0.000 1.047 235 V CA 1.341 63.536 62.300 -0.175 0.000 1.035 235 V CB -0.382 31.335 31.823 -0.176 0.000 0.658 235 V HN 0.277 nan 8.190 nan 0.000 0.452 236 L N -0.426 120.560 121.223 -0.395 0.000 2.046 236 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 236 L C 2.800 179.373 176.870 -0.495 0.000 1.077 236 L CA 1.569 55.964 54.840 -0.742 0.000 0.747 236 L CB -0.629 40.831 42.059 -0.999 0.000 0.896 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 R N 0.755 121.140 120.500 -0.192 0.000 2.091 237 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 237 R C 2.310 178.608 176.300 -0.002 0.000 1.136 237 R CA 1.839 57.935 56.100 -0.007 0.000 0.959 237 R CB -0.173 30.133 30.300 0.011 0.000 0.856 237 R HN 0.308 nan 8.270 nan 0.000 0.437 238 K N 0.356 120.717 120.400 -0.064 0.000 2.025 238 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 238 K C 2.197 178.776 176.600 -0.036 0.000 1.049 238 K CA 1.449 57.710 56.287 -0.042 0.000 0.933 238 K CB -0.116 32.348 32.500 -0.060 0.000 0.714 238 K HN 0.180 nan 8.250 nan 0.000 0.438 239 I N -0.202 120.299 120.570 -0.116 0.000 2.202 239 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 239 I C 1.884 178.043 176.117 0.070 0.000 1.091 239 I CA 0.812 62.057 61.300 -0.092 0.000 1.368 239 I CB -0.300 37.562 38.000 -0.231 0.000 1.058 239 I HN 0.326 nan 8.210 nan 0.000 0.410 240 W N 0.877 122.180 121.300 0.006 0.000 2.699 240 W HA -0.034 4.626 4.660 0.000 0.000 0.249 240 W C 2.480 179.014 176.519 0.025 0.000 1.280 240 W CA 1.008 58.364 57.345 0.018 0.000 1.345 240 W CB -0.988 28.482 29.460 0.017 0.000 1.128 240 W HN 0.260 nan 8.180 nan 0.000 0.642 241 S N -1.052 114.775 115.700 0.210 0.000 2.554 241 S HA 0.127 4.597 4.470 -0.000 0.000 0.226 241 S C 0.699 175.356 174.600 0.094 0.000 0.980 241 S CA -0.085 58.196 58.200 0.135 0.000 0.939 241 S CB -0.378 62.884 63.200 0.103 0.000 0.832 241 S HN -0.010 nan 8.310 nan 0.000 0.486 242 S N 0.355 116.111 115.700 0.095 0.000 2.654 242 S HA 0.812 5.282 4.470 -0.000 0.000 0.283 242 S C 1.309 175.952 174.600 0.072 0.000 1.180 242 S CA -0.306 57.933 58.200 0.065 0.000 1.021 242 S CB 1.394 64.620 63.200 0.044 0.000 1.018 242 S HN 0.389 nan 8.310 nan 0.000 0.532 243 A N 1.445 124.297 122.820 0.053 0.000 1.883 243 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 243 A C 2.245 179.862 177.584 0.054 0.000 1.186 243 A CA 1.781 53.848 52.037 0.050 0.000 0.624 243 A CB -1.245 17.777 19.000 0.037 0.000 0.822 243 A HN 0.929 nan 8.150 nan 0.000 0.444 244 Q N -0.994 118.834 119.800 0.048 0.000 2.170 244 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 244 Q C 2.178 178.218 176.000 0.065 0.000 0.976 244 Q CA 1.086 56.917 55.803 0.047 0.000 0.858 244 Q CB -0.371 28.387 28.738 0.034 0.000 0.907 244 Q HN 0.714 nan 8.270 nan 0.000 0.433 245 G N 0.756 109.607 108.800 0.085 0.000 2.402 245 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.216 245 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.216 245 G C 1.381 176.378 174.900 0.161 0.000 1.162 245 G CA 0.447 45.631 45.100 0.139 0.000 0.777 245 G HN 0.209 nan 8.290 nan 0.000 0.539 246 I N 0.341 120.990 120.570 0.131 0.000 2.226 246 I HA -0.133 4.036 4.170 -0.000 0.000 0.245 246 I C 2.644 178.809 176.117 0.080 0.000 1.100 246 I CA 1.271 62.633 61.300 0.103 0.000 1.374 246 I CB -0.194 37.857 38.000 0.085 0.000 1.057 246 I HN 0.244 nan 8.210 nan 0.000 0.413 247 E N 0.728 120.971 120.200 0.071 0.000 2.070 247 E HA -0.245 4.104 4.350 -0.000 0.000 0.197 247 E C 2.291 178.933 176.600 0.069 0.000 1.004 247 E CA 1.917 58.354 56.400 0.061 0.000 0.805 247 E CB 0.065 29.796 29.700 0.051 0.000 0.744 247 E HN 0.398 nan 8.360 nan 0.000 0.451 248 S N 0.429 116.175 115.700 0.076 0.000 2.359 248 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 248 S C 1.897 176.553 174.600 0.093 0.000 1.035 248 S CA 1.519 59.768 58.200 0.082 0.000 1.018 248 S CB -0.273 62.973 63.200 0.076 0.000 0.876 248 S HN 0.348 nan 8.310 nan 0.000 0.448 249 M N 0.881 120.525 119.600 0.074 0.000 2.117 249 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 249 M C 2.056 178.425 176.300 0.116 0.000 1.065 249 M CA 1.363 56.693 55.300 0.049 0.000 1.114 249 M CB -0.240 32.366 32.600 0.010 0.000 1.361 249 M HN 0.292 nan 8.290 nan 0.000 0.408 250 L N 0.203 121.479 121.223 0.087 0.000 1.989 250 L HA -0.308 4.032 4.340 -0.000 0.000 0.211 250 L C 2.617 179.529 176.870 0.071 0.000 1.071 250 L CA 1.556 56.438 54.840 0.070 0.000 0.749 250 L CB -0.524 41.566 42.059 0.052 0.000 0.890 250 L HN 0.303 nan 8.230 nan 0.000 0.431 251 K N -0.829 119.621 120.400 0.082 0.000 2.020 251 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 251 K C 2.049 178.713 176.600 0.106 0.000 1.050 251 K CA 2.041 58.378 56.287 0.082 0.000 0.929 251 K CB -0.676 31.877 32.500 0.088 0.000 0.714 251 K HN 0.283 nan 8.250 nan 0.000 0.443 252 Y N 1.790 122.110 120.300 0.034 0.000 2.114 252 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 252 Y C 2.159 178.102 175.900 0.071 0.000 1.165 252 Y CA 1.347 59.480 58.100 0.056 0.000 1.148 252 Y CB -0.473 38.009 38.460 0.036 0.000 0.972 252 Y HN -0.210 nan 8.280 nan 0.000 0.504 253 V N 0.289 120.191 119.914 -0.021 0.000 2.307 253 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 253 V C 2.207 178.245 176.094 -0.092 0.000 1.045 253 V CA 2.268 64.521 62.300 -0.078 0.000 1.024 253 V CB -0.657 31.195 31.823 0.049 0.000 0.651 253 V HN 0.362 nan 8.190 nan 0.000 0.449 254 E N 0.021 120.197 120.200 -0.040 0.000 2.110 254 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 254 E C 0.869 177.439 176.600 -0.050 0.000 0.988 254 E CA 0.756 57.136 56.400 -0.032 0.000 0.804 254 E CB -0.003 29.694 29.700 -0.005 0.000 0.745 254 E HN 0.594 nan 8.360 nan 0.000 0.458 255 N N 0.000 118.658 118.700 -0.070 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 255 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667