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 2a41_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CESCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.859 176.870 -0.019 0.000 1.165 1 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 1 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 2 K N 5.170 125.590 120.400 0.033 0.000 2.234 2 K HA 0.687 5.007 4.320 0.000 0.000 0.277 2 K C -0.951 175.715 176.600 0.110 0.000 1.038 2 K CA -0.474 55.871 56.287 0.097 0.000 0.888 2 K CB 1.216 33.831 32.500 0.191 0.000 1.091 2 K HN 0.523 nan 8.250 nan 0.000 0.467 3 I N 2.055 122.625 120.570 -0.000 0.000 2.569 3 I HA 0.529 4.699 4.170 0.000 0.000 0.296 3 I C -0.487 175.471 176.117 -0.266 0.000 1.028 3 I CA -0.748 60.508 61.300 -0.074 0.000 1.082 3 I CB 2.117 40.086 38.000 -0.052 0.000 1.264 3 I HN 0.602 nan 8.210 nan 0.000 0.429 4 A N 3.918 126.520 122.820 -0.363 0.000 2.587 4 A HA 0.967 5.287 4.320 0.000 0.000 0.293 4 A C -1.613 175.837 177.584 -0.223 0.000 1.087 4 A CA -0.618 51.116 52.037 -0.504 0.000 0.692 4 A CB 1.916 20.123 19.000 -1.321 0.000 1.291 4 A HN 0.827 nan 8.150 nan 0.000 0.407 5 A N 0.362 123.101 122.820 -0.135 0.000 2.398 5 A HA 0.803 5.123 4.320 0.000 0.000 0.301 5 A C -1.696 175.960 177.584 0.119 0.000 1.041 5 A CA -0.359 51.660 52.037 -0.030 0.000 0.711 5 A CB 1.096 20.057 19.000 -0.066 0.000 1.240 5 A HN 1.809 nan 8.150 nan 0.000 0.420 6 F N 3.481 123.391 119.950 -0.067 0.000 2.787 6 F HA 0.362 4.889 4.527 0.000 0.000 0.340 6 F C -0.960 174.810 175.800 -0.050 0.000 1.232 6 F CA -1.449 56.554 58.000 0.005 0.000 1.051 6 F CB 1.531 40.569 39.000 0.062 0.000 1.330 6 F HN 0.582 nan 8.300 nan 0.000 0.522 7 N N 7.213 125.881 118.700 -0.052 0.000 2.401 7 N HA 0.243 4.983 4.740 0.000 0.000 0.255 7 N C -0.783 174.464 175.510 -0.438 0.000 1.110 7 N CA 0.020 52.863 53.050 -0.345 0.000 0.949 7 N CB 0.457 38.581 38.487 -0.605 0.000 1.110 7 N HN 0.649 nan 8.380 nan 0.000 0.490 8 I N 3.549 123.796 120.570 -0.538 0.000 2.307 8 I HA 0.201 4.371 4.170 0.000 0.000 0.287 8 I C 1.169 177.223 176.117 -0.104 0.000 1.054 8 I CA -0.742 60.283 61.300 -0.458 0.000 1.218 8 I CB 0.624 38.349 38.000 -0.459 0.000 1.398 8 I HN 0.281 nan 8.210 nan 0.000 0.475 9 R N 5.545 126.046 120.500 0.002 0.000 2.486 9 R HA -0.088 4.252 4.340 0.000 0.000 0.304 9 R C 0.707 177.051 176.300 0.073 0.000 0.913 9 R CA 1.120 57.261 56.100 0.068 0.000 1.124 9 R CB 0.179 30.543 30.300 0.106 0.000 0.891 9 R HN 0.921 nan 8.270 nan 0.000 0.410 10 T N 1.531 116.137 114.554 0.087 0.000 3.473 10 T HA -0.288 4.062 4.350 0.000 0.000 0.403 10 T C -0.028 174.718 174.700 0.077 0.000 0.768 10 T CA 0.820 62.973 62.100 0.089 0.000 2.009 10 T CB -1.830 67.086 68.868 0.079 0.000 1.715 10 T HN 0.482 nan 8.240 nan 0.000 0.666 11 F N 1.824 121.740 119.950 -0.057 0.000 2.590 11 F HA 0.498 5.025 4.527 0.000 0.000 0.389 11 F C 0.863 176.639 175.800 -0.041 0.000 1.049 11 F CA 1.064 59.028 58.000 -0.061 0.000 1.199 11 F CB -0.222 38.718 39.000 -0.100 0.000 1.058 11 F HN 0.761 nan 8.300 nan 0.000 0.556 12 G N 4.673 113.110 108.800 -0.606 0.000 2.548 12 G HA2 0.146 4.106 3.960 0.000 0.000 0.301 12 G HA3 0.146 4.106 3.960 0.000 0.000 0.301 12 G C -0.164 174.504 174.900 -0.386 0.000 1.349 12 G CA -0.476 44.392 45.100 -0.388 0.000 0.792 12 G HN 0.482 nan 8.290 nan 0.000 0.481 13 E N -0.547 119.523 120.200 -0.217 0.000 2.058 13 E HA -0.147 4.203 4.350 0.000 0.000 0.194 13 E C 2.520 179.037 176.600 -0.139 0.000 0.997 13 E CA 1.900 58.200 56.400 -0.167 0.000 0.801 13 E CB -0.203 29.437 29.700 -0.100 0.000 0.746 13 E HN 0.415 nan 8.360 nan 0.000 0.450 14 T N 1.186 115.676 114.554 -0.107 0.000 2.665 14 T HA -0.223 4.127 4.350 0.000 0.000 0.268 14 T C 1.878 176.531 174.700 -0.077 0.000 1.035 14 T CA 1.900 63.957 62.100 -0.072 0.000 1.151 14 T CB -0.161 68.680 68.868 -0.046 0.000 0.862 14 T HN 0.047 nan 8.240 nan 0.000 0.438 15 K N 0.639 120.967 120.400 -0.120 0.000 2.001 15 K HA 0.072 4.392 4.320 0.000 0.000 0.208 15 K C 2.060 178.603 176.600 -0.095 0.000 1.048 15 K CA 1.153 57.379 56.287 -0.102 0.000 0.932 15 K CB -0.177 32.237 32.500 -0.144 0.000 0.715 15 K HN 0.120 nan 8.250 nan 0.000 0.437 16 M N 0.794 120.285 119.600 -0.182 0.000 2.686 16 M HA -0.005 4.475 4.480 0.000 0.000 0.246 16 M C 1.372 177.669 176.300 -0.005 0.000 1.096 16 M CA 0.985 56.233 55.300 -0.087 0.000 1.076 16 M CB -0.278 32.219 32.600 -0.172 0.000 1.504 16 M HN 0.066 nan 8.290 nan 0.000 0.524 17 S N 0.353 116.035 115.700 -0.031 0.000 2.524 17 S HA 0.056 4.526 4.470 0.000 0.000 0.216 17 S C 0.912 175.522 174.600 0.015 0.000 0.987 17 S CA -0.099 58.098 58.200 -0.004 0.000 0.909 17 S CB -0.026 63.159 63.200 -0.026 0.000 0.781 17 S HN 0.467 nan 8.310 nan 0.000 0.521 18 N N 1.822 120.529 118.700 0.012 0.000 2.437 18 N HA 0.276 5.016 4.740 0.000 0.000 0.243 18 N C 0.898 176.415 175.510 0.012 0.000 1.041 18 N CA 0.108 53.166 53.050 0.014 0.000 0.940 18 N CB 1.286 39.784 38.487 0.018 0.000 1.133 18 N HN 0.142 nan 8.380 nan 0.000 0.506 19 A N 3.649 126.468 122.820 -0.003 0.000 1.892 19 A HA -0.196 4.124 4.320 0.000 0.000 0.218 19 A C 1.996 179.519 177.584 -0.102 0.000 1.188 19 A CA 2.191 54.199 52.037 -0.048 0.000 0.631 19 A CB -0.841 18.128 19.000 -0.052 0.000 0.822 19 A HN 0.713 nan 8.150 nan 0.000 0.447 20 T N 0.598 115.110 114.554 -0.070 0.000 2.652 20 T HA -0.135 4.215 4.350 0.000 0.000 0.267 20 T C 1.827 176.495 174.700 -0.053 0.000 1.039 20 T CA 1.656 63.697 62.100 -0.098 0.000 1.153 20 T CB -0.461 68.414 68.868 0.012 0.000 0.863 20 T HN 0.394 nan 8.240 nan 0.000 0.428 21 L N 0.745 122.011 121.223 0.073 0.000 2.093 21 L HA 0.001 4.341 4.340 0.000 0.000 0.208 21 L C 3.111 180.044 176.870 0.104 0.000 1.085 21 L CA 0.991 55.927 54.840 0.160 0.000 0.755 21 L CB -0.797 41.334 42.059 0.119 0.000 0.904 21 L HN 0.243 nan 8.230 nan 0.000 0.435 22 A N -0.556 122.285 122.820 0.035 0.000 1.908 22 A HA -0.251 4.069 4.320 0.000 0.000 0.218 22 A C 2.568 180.108 177.584 -0.073 0.000 1.181 22 A CA 2.180 54.237 52.037 0.033 0.000 0.627 22 A CB -0.753 18.274 19.000 0.045 0.000 0.818 22 A HN 0.330 nan 8.150 nan 0.000 0.445 23 S N -1.767 113.813 115.700 -0.200 0.000 2.359 23 S HA -0.185 4.285 4.470 0.000 0.000 0.224 23 S C 1.889 176.328 174.600 -0.269 0.000 1.035 23 S CA 1.792 59.793 58.200 -0.332 0.000 1.018 23 S CB -0.483 62.432 63.200 -0.476 0.000 0.876 23 S HN 0.636 nan 8.310 nan 0.000 0.448 24 Y N 1.173 121.412 120.300 -0.103 0.000 2.314 24 Y HA 0.149 4.699 4.550 0.000 0.000 0.293 24 Y C 2.053 177.947 175.900 -0.010 0.000 1.129 24 Y CA 0.440 58.476 58.100 -0.108 0.000 1.201 24 Y CB -0.364 38.053 38.460 -0.072 0.000 0.999 24 Y HN 0.271 nan 8.280 nan 0.000 0.541 25 I N -1.408 119.276 120.570 0.190 0.000 2.315 25 I HA -0.241 3.929 4.170 0.000 0.000 0.248 25 I C 2.068 178.284 176.117 0.165 0.000 1.117 25 I CA 0.767 62.203 61.300 0.228 0.000 1.404 25 I CB -0.474 37.681 38.000 0.258 0.000 1.071 25 I HN 0.007 nan 8.210 nan 0.000 0.419 26 V N 0.913 120.872 119.914 0.075 0.000 2.270 26 V HA -0.286 3.834 4.120 0.000 0.000 0.245 26 V C 2.651 178.745 176.094 -0.000 0.000 1.043 26 V CA 2.034 64.346 62.300 0.019 0.000 1.014 26 V CB -0.754 31.040 31.823 -0.050 0.000 0.645 26 V HN 0.413 nan 8.190 nan 0.000 0.447 27 R N -0.001 120.486 120.500 -0.021 0.000 2.103 27 R HA -0.192 4.148 4.340 0.000 0.000 0.242 27 R C 2.212 178.544 176.300 0.052 0.000 1.142 27 R CA 2.105 58.193 56.100 -0.020 0.000 0.960 27 R CB -0.385 29.853 30.300 -0.103 0.000 0.858 27 R HN 0.506 nan 8.270 nan 0.000 0.439 28 I N 0.013 120.673 120.570 0.149 0.000 2.142 28 I HA -0.262 3.908 4.170 0.000 0.000 0.240 28 I C 2.303 178.448 176.117 0.046 0.000 1.078 28 I CA 1.134 62.532 61.300 0.163 0.000 1.343 28 I CB -0.362 37.790 38.000 0.252 0.000 1.046 28 I HN 0.040 nan 8.210 nan 0.000 0.405 29 V N 0.992 120.980 119.914 0.124 0.000 2.380 29 V HA -0.301 3.819 4.120 0.000 0.000 0.251 29 V C 2.489 178.586 176.094 0.005 0.000 1.063 29 V CA 1.821 64.188 62.300 0.113 0.000 1.055 29 V CB -0.877 30.941 31.823 -0.010 0.000 0.657 29 V HN 0.387 nan 8.190 nan 0.000 0.455 30 R N -0.333 120.139 120.500 -0.047 0.000 2.293 30 R HA -0.089 4.251 4.340 0.000 0.000 0.219 30 R C 2.342 178.590 176.300 -0.087 0.000 1.091 30 R CA 0.776 56.884 56.100 0.013 0.000 1.004 30 R CB -0.280 30.025 30.300 0.009 0.000 0.865 30 R HN 0.542 nan 8.270 nan 0.000 0.469 31 R N -0.675 119.587 120.500 -0.396 0.000 2.235 31 R HA -0.054 4.286 4.340 0.000 0.000 0.213 31 R C -0.109 175.799 176.300 -0.654 0.000 1.059 31 R CA 0.872 56.539 56.100 -0.721 0.000 0.997 31 R CB 0.116 29.600 30.300 -1.360 0.000 0.884 31 R HN 0.084 nan 8.270 nan 0.000 0.462 32 Y N -0.650 119.707 120.300 0.094 0.000 2.485 32 Y HA 0.202 4.752 4.550 0.000 0.000 0.345 32 Y C 0.683 176.675 175.900 0.153 0.000 0.998 32 Y CA -1.684 56.474 58.100 0.097 0.000 1.059 32 Y CB 1.220 39.735 38.460 0.092 0.000 1.234 32 Y HN -0.214 nan 8.280 nan 0.000 0.461 33 D N 1.428 121.968 120.400 0.233 0.000 2.213 33 D HA 0.101 4.741 4.640 0.000 0.000 0.205 33 D C 0.056 176.455 176.300 0.164 0.000 0.961 33 D CA 1.527 55.590 54.000 0.106 0.000 0.853 33 D CB 0.733 41.552 40.800 0.032 0.000 0.967 33 D HN 0.379 nan 8.370 nan 0.000 0.496 34 I N 0.570 121.258 120.570 0.197 0.000 2.569 34 I HA 0.266 4.436 4.170 0.000 0.000 0.290 34 I C -1.088 175.172 176.117 0.239 0.000 1.088 34 I CA -0.886 60.545 61.300 0.219 0.000 1.047 34 I CB 3.429 41.419 38.000 -0.016 0.000 1.237 34 I HN -0.357 nan 8.210 nan 0.000 0.421 35 V N 7.400 127.504 119.914 0.316 0.000 2.686 35 V HA 0.491 4.611 4.120 0.000 0.000 0.306 35 V C -1.448 174.726 176.094 0.134 0.000 1.065 35 V CA -0.490 61.920 62.300 0.183 0.000 0.894 35 V CB 2.581 34.554 31.823 0.250 0.000 1.004 35 V HN 0.615 nan 8.190 nan 0.000 0.424 36 L N 7.589 128.802 121.223 -0.016 0.000 2.255 36 L HA 0.583 4.923 4.340 0.000 0.000 0.289 36 L C -0.690 176.102 176.870 -0.130 0.000 1.046 36 L CA -0.376 54.323 54.840 -0.235 0.000 0.816 36 L CB 1.058 42.937 42.059 -0.301 0.000 1.197 36 L HN 0.640 nan 8.230 nan 0.000 0.427 37 I N 4.769 125.238 120.570 -0.168 0.000 2.359 37 I HA 0.282 4.452 4.170 0.000 0.000 0.294 37 I C -0.180 175.811 176.117 -0.211 0.000 0.987 37 I CA -0.418 60.761 61.300 -0.202 0.000 1.225 37 I CB 1.844 39.645 38.000 -0.332 0.000 1.366 37 I HN 0.641 nan 8.210 nan 0.000 0.466 38 Q N 3.091 122.760 119.800 -0.219 0.000 2.418 38 Q HA 0.344 4.684 4.340 0.000 0.000 0.276 38 Q C -0.238 175.625 176.000 -0.227 0.000 1.081 38 Q CA -0.812 54.881 55.803 -0.185 0.000 0.864 38 Q CB 1.572 30.206 28.738 -0.172 0.000 1.384 38 Q HN 0.553 nan 8.270 nan 0.000 0.467 39 E N -0.588 119.501 120.200 -0.185 0.000 2.513 39 E HA -0.174 4.176 4.350 0.000 0.000 0.257 39 E C -1.404 175.185 176.600 -0.018 0.000 1.098 39 E CA -0.239 56.108 56.400 -0.087 0.000 0.752 39 E CB -0.829 28.807 29.700 -0.107 0.000 1.324 39 E HN 0.277 nan 8.360 nan 0.000 0.403 40 V N 2.253 122.141 119.914 -0.043 0.000 2.397 40 V HA 0.105 4.225 4.120 0.000 0.000 0.262 40 V C 0.896 177.012 176.094 0.037 0.000 1.047 40 V CA 0.613 62.969 62.300 0.093 0.000 1.003 40 V CB 0.734 32.573 31.823 0.026 0.000 1.037 40 V HN 0.191 nan 8.190 nan 0.000 0.480 41 R N 3.727 124.265 120.500 0.064 0.000 2.666 41 R HA 0.359 4.699 4.340 0.000 0.000 0.275 41 R C -0.887 175.411 176.300 -0.004 0.000 1.266 41 R CA -0.372 55.716 56.100 -0.020 0.000 1.401 41 R CB 0.630 30.919 30.300 -0.018 0.000 1.145 41 R HN 0.588 nan 8.270 nan 0.000 0.581 42 D N 0.605 121.007 120.400 0.004 0.000 2.429 42 D HA 0.003 4.643 4.640 0.000 0.000 0.255 42 D C 1.143 177.450 176.300 0.012 0.000 1.257 42 D CA -0.139 53.871 54.000 0.018 0.000 0.890 42 D CB 0.988 41.832 40.800 0.074 0.000 1.267 42 D HN 0.280 nan 8.370 nan 0.000 0.521 43 S N 1.838 117.549 115.700 0.018 0.000 2.383 43 S HA -0.229 4.241 4.470 0.000 0.000 0.229 43 S C 0.948 175.482 174.600 -0.110 0.000 1.030 43 S CA 1.204 59.386 58.200 -0.030 0.000 1.002 43 S CB -0.236 62.978 63.200 0.023 0.000 0.829 43 S HN 0.512 nan 8.310 nan 0.000 0.467 44 H N 0.478 119.533 119.070 -0.026 0.000 2.581 44 H HA 0.541 5.098 4.556 0.000 0.000 0.275 44 H C 0.285 175.597 175.328 -0.026 0.000 1.126 44 H CA -0.092 55.942 56.048 -0.023 0.000 1.097 44 H CB 0.282 30.030 29.762 -0.024 0.000 1.626 44 H HN 0.206 nan 8.280 nan 0.000 0.565 45 L N -0.168 121.093 121.223 0.064 0.000 4.291 45 L HA -0.321 4.019 4.340 0.000 0.000 0.413 45 L C 0.747 177.623 176.870 0.010 0.000 1.162 45 L CA -0.092 54.763 54.840 0.025 0.000 0.961 45 L CB -1.876 40.178 42.059 -0.009 0.000 2.095 45 L HN 0.235 nan 8.230 nan 0.000 0.838 46 V N -0.574 119.348 119.914 0.014 0.000 2.323 46 V HA -0.246 3.874 4.120 0.000 0.000 0.244 46 V C 2.550 178.614 176.094 -0.050 0.000 1.041 46 V CA 2.279 64.563 62.300 -0.027 0.000 1.025 46 V CB -0.393 31.405 31.823 -0.041 0.000 0.656 46 V HN 0.649 nan 8.190 nan 0.000 0.451 47 A N -0.010 122.772 122.820 -0.064 0.000 1.902 47 A HA -0.159 4.161 4.320 0.000 0.000 0.217 47 A C 2.402 180.041 177.584 0.093 0.000 1.181 47 A CA 2.031 53.993 52.037 -0.124 0.000 0.623 47 A CB -0.760 17.984 19.000 -0.426 0.000 0.818 47 A HN 0.317 nan 8.150 nan 0.000 0.443 48 V N 0.069 120.100 119.914 0.195 0.000 2.324 48 V HA -0.248 3.872 4.120 0.000 0.000 0.250 48 V C 2.805 178.906 176.094 0.012 0.000 1.060 48 V CA 2.092 64.484 62.300 0.154 0.000 1.042 48 V CB -1.508 30.326 31.823 0.018 0.000 0.650 48 V HN 0.630 nan 8.190 nan 0.000 0.450 49 G N -0.624 108.150 108.800 -0.044 0.000 2.418 49 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 49 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 49 G C 1.680 176.516 174.900 -0.106 0.000 1.158 49 G CA 0.914 45.963 45.100 -0.085 0.000 0.771 49 G HN 0.473 nan 8.290 nan 0.000 0.545 50 K N -0.536 119.792 120.400 -0.119 0.000 2.002 50 K HA -0.003 4.317 4.320 0.000 0.000 0.209 50 K C 2.391 178.825 176.600 -0.276 0.000 1.048 50 K CA 1.066 57.201 56.287 -0.252 0.000 0.930 50 K CB -0.375 31.998 32.500 -0.211 0.000 0.714 50 K HN 0.251 nan 8.250 nan 0.000 0.438 51 L N 1.720 122.934 121.223 -0.016 0.000 1.990 51 L HA -0.205 4.135 4.340 0.000 0.000 0.213 51 L C 1.947 178.844 176.870 0.045 0.000 1.072 51 L CA 1.651 56.565 54.840 0.123 0.000 0.755 51 L CB -0.492 41.709 42.059 0.236 0.000 0.889 51 L HN 0.150 nan 8.230 nan 0.000 0.432 52 L N -0.618 120.608 121.223 0.004 0.000 2.079 52 L HA -0.238 4.102 4.340 0.000 0.000 0.210 52 L C 2.294 179.163 176.870 -0.001 0.000 1.081 52 L CA 1.364 56.215 54.840 0.017 0.000 0.752 52 L CB -0.858 41.207 42.059 0.010 0.000 0.896 52 L HN 0.310 nan 8.230 nan 0.000 0.433 53 D N -0.853 119.489 120.400 -0.097 0.000 2.133 53 D HA -0.229 4.411 4.640 0.000 0.000 0.195 53 D C 2.052 178.309 176.300 -0.072 0.000 0.997 53 D CA 1.562 55.478 54.000 -0.139 0.000 0.840 53 D CB -0.154 40.475 40.800 -0.285 0.000 0.947 53 D HN 0.286 nan 8.370 nan 0.000 0.452 54 Y N 0.459 120.767 120.300 0.013 0.000 2.184 54 Y HA 0.041 4.591 4.550 0.000 0.000 0.290 54 Y C 2.455 178.362 175.900 0.011 0.000 1.129 54 Y CA 0.272 58.375 58.100 0.005 0.000 1.144 54 Y CB -0.845 37.612 38.460 -0.004 0.000 0.995 54 Y HN -0.045 nan 8.280 nan 0.000 0.513 55 L N -0.069 121.254 121.223 0.166 0.000 2.187 55 L HA -0.224 4.116 4.340 0.000 0.000 0.213 55 L C 1.068 178.036 176.870 0.163 0.000 1.100 55 L CA 1.324 56.225 54.840 0.103 0.000 0.765 55 L CB -0.305 41.733 42.059 -0.035 0.000 0.904 55 L HN 0.269 nan 8.230 nan 0.000 0.437 56 N N -0.668 118.114 118.700 0.138 0.000 2.177 56 N HA -0.020 4.720 4.740 0.000 0.000 0.218 56 N C 1.509 177.075 175.510 0.094 0.000 1.182 56 N CA 0.042 53.169 53.050 0.128 0.000 0.882 56 N CB 0.458 39.020 38.487 0.125 0.000 1.052 56 N HN 0.470 nan 8.380 nan 0.000 0.519 57 Q N 0.092 119.950 119.800 0.097 0.000 2.297 57 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 57 Q C 0.098 176.136 176.000 0.064 0.000 0.981 57 Q CA 1.363 57.214 55.803 0.079 0.000 0.876 57 Q CB 0.170 28.971 28.738 0.105 0.000 0.921 57 Q HN 0.087 nan 8.270 nan 0.000 0.446 58 D N 0.718 121.158 120.400 0.066 0.000 2.845 58 D HA 0.003 4.643 4.640 0.000 0.000 0.272 58 D C -0.156 176.173 176.300 0.049 0.000 1.275 58 D CA 0.454 54.484 54.000 0.051 0.000 1.029 58 D CB -0.115 40.712 40.800 0.046 0.000 1.131 58 D HN 0.187 nan 8.370 nan 0.000 0.423 59 D N 1.130 121.564 120.400 0.057 0.000 2.313 59 D HA 0.100 4.740 4.640 0.000 0.000 0.239 59 D C -1.758 174.586 176.300 0.072 0.000 1.142 59 D CA -1.971 52.062 54.000 0.054 0.000 0.847 59 D CB 2.164 42.990 40.800 0.043 0.000 1.082 59 D HN -0.095 nan 8.370 nan 0.000 0.480 60 P HA -0.054 nan 4.420 nan 0.000 0.225 60 P C 0.192 177.563 177.300 0.118 0.000 1.148 60 P CA 0.597 63.746 63.100 0.082 0.000 0.779 60 P CB 0.465 32.201 31.700 0.061 0.000 0.780 61 N N -0.994 117.773 118.700 0.112 0.000 2.389 61 N HA 0.075 4.815 4.740 0.000 0.000 0.260 61 N C 0.831 176.350 175.510 0.016 0.000 1.191 61 N CA 0.132 53.268 53.050 0.143 0.000 0.885 61 N CB 0.173 38.744 38.487 0.139 0.000 1.162 61 N HN 0.042 nan 8.380 nan 0.000 0.512 62 T N -0.175 114.417 114.554 0.063 0.000 2.674 62 T HA -0.081 4.269 4.350 0.000 0.000 0.265 62 T C 0.173 174.797 174.700 -0.126 0.000 1.039 62 T CA 1.464 63.574 62.100 0.016 0.000 1.150 62 T CB -0.075 68.902 68.868 0.182 0.000 0.864 62 T HN 0.201 nan 8.240 nan 0.000 0.427 63 Y N 0.241 120.553 120.300 0.019 0.000 2.409 63 Y HA 0.463 5.013 4.550 0.000 0.000 0.343 63 Y C 0.400 176.342 175.900 0.071 0.000 0.973 63 Y CA -1.190 56.901 58.100 -0.015 0.000 1.064 63 Y CB 1.348 39.841 38.460 0.055 0.000 1.207 63 Y HN 0.201 nan 8.280 nan 0.000 0.452 64 H N 1.178 120.045 119.070 -0.337 0.000 2.649 64 H HA 0.479 5.035 4.556 0.000 0.000 0.337 64 H C -1.350 173.896 175.328 -0.136 0.000 1.282 64 H CA -1.039 54.767 56.048 -0.404 0.000 1.333 64 H CB 2.262 31.517 29.762 -0.845 0.000 1.787 64 H HN 0.673 nan 8.280 nan 0.000 0.632 65 Y N -1.836 118.547 120.300 0.138 0.000 2.553 65 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 65 Y C -1.852 174.285 175.900 0.396 0.000 1.019 65 Y CA -1.048 57.233 58.100 0.301 0.000 1.032 65 Y CB 0.989 39.562 38.460 0.188 0.000 1.284 65 Y HN 0.202 nan 8.280 nan 0.000 0.466 66 V N 3.848 124.124 119.914 0.603 0.000 2.483 66 V HA 0.650 4.770 4.120 0.000 0.000 0.297 66 V C -1.114 175.292 176.094 0.520 0.000 1.027 66 V CA -0.768 61.799 62.300 0.446 0.000 0.855 66 V CB 1.335 33.323 31.823 0.275 0.000 0.995 66 V HN 0.821 nan 8.190 nan 0.000 0.424 67 V N 4.556 124.738 119.914 0.448 0.000 2.789 67 V HA 0.789 4.909 4.120 0.000 0.000 0.311 67 V C 0.175 176.416 176.094 0.245 0.000 1.073 67 V CA -0.042 62.453 62.300 0.323 0.000 0.921 67 V CB 2.796 34.759 31.823 0.232 0.000 1.009 67 V HN 1.073 nan 8.190 nan 0.000 0.426 68 S N 5.018 120.844 115.700 0.210 0.000 2.713 68 S HA 0.599 5.069 4.470 0.000 0.000 0.283 68 S C -0.111 174.546 174.600 0.096 0.000 1.161 68 S CA -0.685 57.615 58.200 0.168 0.000 0.999 68 S CB 1.352 64.682 63.200 0.216 0.000 1.039 68 S HN 0.753 nan 8.310 nan 0.000 0.548 69 E N 1.053 121.296 120.200 0.072 0.000 2.410 69 E HA 0.260 4.611 4.350 0.000 0.000 0.255 69 E C -2.401 174.195 176.600 -0.007 0.000 1.194 69 E CA -1.751 54.665 56.400 0.027 0.000 0.955 69 E CB -0.577 29.137 29.700 0.023 0.000 0.988 69 E HN 0.452 nan 8.360 nan 0.000 0.461 70 P HA 0.061 nan 4.420 nan 0.000 0.268 70 P C -0.744 176.513 177.300 -0.071 0.000 1.204 70 P CA 0.212 63.264 63.100 -0.080 0.000 0.768 70 P CB 0.372 32.018 31.700 -0.090 0.000 0.842 71 L N 3.049 124.210 121.223 -0.104 0.000 2.422 71 L HA 0.869 5.209 4.340 0.000 0.000 0.264 71 L C 0.213 177.032 176.870 -0.084 0.000 0.984 71 L CA -0.075 54.725 54.840 -0.068 0.000 0.819 71 L CB 1.922 43.941 42.059 -0.067 0.000 1.330 71 L HN 0.644 nan 8.230 nan 0.000 0.410 72 G N 1.792 110.577 108.800 -0.026 0.000 2.351 72 G HA2 0.141 4.101 3.960 0.000 0.000 0.296 72 G HA3 0.141 4.101 3.960 0.000 0.000 0.296 72 G C -0.153 174.763 174.900 0.027 0.000 1.685 72 G CA -0.456 44.643 45.100 -0.001 0.000 0.936 72 G HN 0.603 nan 8.290 nan 0.000 0.714 73 R N 0.353 120.879 120.500 0.044 0.000 2.096 73 R HA -0.031 4.309 4.340 0.000 0.000 0.235 73 R C 1.073 177.393 176.300 0.033 0.000 1.127 73 R CA 1.608 57.731 56.100 0.038 0.000 0.968 73 R CB -0.036 30.283 30.300 0.031 0.000 0.861 73 R HN 0.528 nan 8.270 nan 0.000 0.440 74 N N -1.674 117.055 118.700 0.047 0.000 3.223 74 N HA 0.011 4.751 4.740 0.000 0.000 0.350 74 N C 0.791 176.329 175.510 0.047 0.000 1.425 74 N CA 0.561 53.638 53.050 0.045 0.000 0.668 74 N CB 0.903 39.420 38.487 0.049 0.000 1.435 74 N HN 0.074 nan 8.380 nan 0.000 0.569 75 S N -0.949 114.786 115.700 0.058 0.000 2.489 75 S HA -0.035 4.435 4.470 0.000 0.000 0.228 75 S C 0.685 175.329 174.600 0.073 0.000 0.995 75 S CA 0.294 58.523 58.200 0.049 0.000 0.934 75 S CB -0.463 62.765 63.200 0.047 0.000 0.771 75 S HN 0.516 nan 8.310 nan 0.000 0.522 76 Y N 2.962 123.256 120.300 -0.011 0.000 2.436 76 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 76 Y C -0.073 175.816 175.900 -0.019 0.000 1.049 76 Y CA -0.336 57.757 58.100 -0.012 0.000 1.294 76 Y CB 0.318 38.771 38.460 -0.012 0.000 1.179 76 Y HN 0.075 nan 8.280 nan 0.000 0.520 77 K N 5.285 125.322 120.400 -0.604 0.000 2.426 77 K HA 0.472 4.792 4.320 0.000 0.000 0.251 77 K C -1.204 175.095 176.600 -0.503 0.000 0.941 77 K CA -0.912 55.115 56.287 -0.433 0.000 0.808 77 K CB 2.342 34.715 32.500 -0.212 0.000 1.265 77 K HN 0.655 nan 8.250 nan 0.000 0.432 78 E N 1.180 121.175 120.200 -0.342 0.000 2.393 78 E HA 0.430 4.780 4.350 0.000 0.000 0.273 78 E C -1.062 175.385 176.600 -0.254 0.000 0.918 78 E CA -1.039 55.192 56.400 -0.281 0.000 0.773 78 E CB 2.467 32.020 29.700 -0.245 0.000 1.275 78 E HN 0.280 nan 8.360 nan 0.000 0.451 79 R N 0.698 121.070 120.500 -0.213 0.000 2.732 79 R HA 0.447 4.787 4.340 0.000 0.000 0.278 79 R C -1.064 175.074 176.300 -0.270 0.000 0.976 79 R CA -0.809 55.179 56.100 -0.187 0.000 0.963 79 R CB 0.976 31.240 30.300 -0.059 0.000 1.150 79 R HN 0.411 nan 8.270 nan 0.000 0.478 80 Y N 1.219 121.509 120.300 -0.016 0.000 2.323 80 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 80 Y C -0.174 175.692 175.900 -0.056 0.000 1.092 80 Y CA -0.731 57.326 58.100 -0.072 0.000 1.150 80 Y CB 1.191 39.623 38.460 -0.047 0.000 1.200 80 Y HN 0.306 nan 8.280 nan 0.000 0.472 81 L N 4.139 125.365 121.223 0.006 0.000 2.406 81 L HA 0.615 4.955 4.340 0.000 0.000 0.272 81 L C -1.949 174.892 176.870 -0.048 0.000 0.980 81 L CA -0.567 54.296 54.840 0.037 0.000 0.831 81 L CB 0.676 42.711 42.059 -0.039 0.000 1.253 81 L HN 0.408 nan 8.230 nan 0.000 0.406 82 F N 5.542 125.633 119.950 0.235 0.000 2.415 82 F HA 0.582 5.109 4.527 -0.000 0.000 0.348 82 F C -0.270 175.776 175.800 0.411 0.000 1.119 82 F CA -0.339 57.844 58.000 0.306 0.000 1.069 82 F CB 1.417 40.611 39.000 0.325 0.000 1.124 82 F HN 0.255 nan 8.300 nan 0.000 0.472 83 L N 5.093 126.655 121.223 0.565 0.000 2.329 83 L HA 0.641 4.981 4.340 0.000 0.000 0.279 83 L C -0.952 176.364 176.870 0.743 0.000 1.014 83 L CA -0.944 54.248 54.840 0.586 0.000 0.814 83 L CB 1.660 43.942 42.059 0.371 0.000 1.257 83 L HN 0.567 nan 8.230 nan 0.000 0.424 84 F N -0.100 120.139 119.950 0.482 0.000 2.641 84 F HA 0.588 5.115 4.527 0.000 0.000 0.308 84 F C -1.004 174.763 175.800 -0.055 0.000 1.105 84 F CA -1.311 56.825 58.000 0.227 0.000 0.964 84 F CB 1.292 40.446 39.000 0.256 0.000 1.294 84 F HN 0.241 nan 8.300 nan 0.000 0.442 85 R N 3.401 123.774 120.500 -0.212 0.000 2.210 85 R HA 0.269 4.609 4.340 0.000 0.000 0.338 85 R C -2.026 174.166 176.300 -0.181 0.000 1.062 85 R CA -1.575 54.270 56.100 -0.423 0.000 0.902 85 R CB 0.836 30.893 30.300 -0.406 0.000 1.050 85 R HN 0.461 nan 8.270 nan 0.000 0.461 86 P HA -0.191 nan 4.420 nan 0.000 0.222 86 P C 0.346 177.601 177.300 -0.074 0.000 1.147 86 P CA 1.182 64.132 63.100 -0.250 0.000 0.790 86 P CB 0.136 31.374 31.700 -0.770 0.000 0.780 87 N N -0.000 118.639 118.700 -0.102 0.000 2.396 87 N HA -0.098 4.642 4.740 0.000 0.000 0.180 87 N C 1.339 176.906 175.510 0.094 0.000 1.028 87 N CA 0.908 53.949 53.050 -0.014 0.000 0.893 87 N CB -0.305 38.157 38.487 -0.042 0.000 0.967 87 N HN 0.149 nan 8.380 nan 0.000 0.440 88 K N 0.440 120.878 120.400 0.063 0.000 2.313 88 K HA 0.173 4.493 4.320 0.000 0.000 0.197 88 K C 0.800 177.429 176.600 0.049 0.000 1.061 88 K CA 0.391 56.710 56.287 0.052 0.000 0.980 88 K CB 1.123 33.609 32.500 -0.024 0.000 0.888 88 K HN 0.222 nan 8.250 nan 0.000 0.502 89 V N -2.400 117.590 119.914 0.127 0.000 3.181 89 V HA 0.604 4.724 4.120 0.000 0.000 0.307 89 V C -0.840 175.387 176.094 0.222 0.000 1.310 89 V CA -1.054 61.325 62.300 0.132 0.000 1.067 89 V CB 2.026 33.850 31.823 0.001 0.000 1.081 89 V HN -0.066 nan 8.190 nan 0.000 0.453 90 S N -0.402 115.380 115.700 0.138 0.000 2.541 90 S HA 0.725 5.195 4.470 0.000 0.000 0.280 90 S C -0.811 173.701 174.600 -0.146 0.000 1.112 90 S CA -0.617 57.632 58.200 0.081 0.000 0.925 90 S CB 1.876 65.109 63.200 0.055 0.000 1.067 90 S HN 0.826 nan 8.310 nan 0.000 0.479 91 V N 3.827 123.559 119.914 -0.303 0.000 2.385 91 V HA 0.230 4.350 4.120 0.000 0.000 0.269 91 V C 0.810 176.679 176.094 -0.376 0.000 1.043 91 V CA -0.127 61.827 62.300 -0.576 0.000 0.906 91 V CB 0.511 31.955 31.823 -0.631 0.000 0.995 91 V HN 0.861 nan 8.190 nan 0.000 0.467 92 L N 2.507 123.457 121.223 -0.456 0.000 2.249 92 L HA 0.313 4.653 4.340 0.000 0.000 0.207 92 L C 0.575 177.230 176.870 -0.357 0.000 1.090 92 L CA 0.877 55.498 54.840 -0.365 0.000 0.802 92 L CB 0.220 42.032 42.059 -0.411 0.000 0.947 92 L HN 0.667 nan 8.230 nan 0.000 0.453 93 D N -1.231 118.902 120.400 -0.444 0.000 2.694 93 D HA 0.305 4.945 4.640 0.000 0.000 0.260 93 D C -1.229 174.980 176.300 -0.151 0.000 1.250 93 D CA -0.070 53.776 54.000 -0.257 0.000 0.763 93 D CB 1.918 42.544 40.800 -0.290 0.000 1.311 93 D HN -0.020 nan 8.370 nan 0.000 0.420 94 T N -0.892 113.739 114.554 0.127 0.000 2.889 94 T HA 0.761 5.111 4.350 0.000 0.000 0.315 94 T C -1.159 173.734 174.700 0.322 0.000 1.291 94 T CA -0.739 61.455 62.100 0.157 0.000 1.028 94 T CB 1.329 70.160 68.868 -0.061 0.000 1.235 94 T HN 0.589 nan 8.240 nan 0.000 0.491 95 Y N -0.555 119.795 120.300 0.084 0.000 2.725 95 Y HA 0.756 5.306 4.550 0.000 0.000 0.333 95 Y C -1.221 174.686 175.900 0.011 0.000 1.242 95 Y CA -1.371 56.745 58.100 0.025 0.000 1.059 95 Y CB 1.409 39.855 38.460 -0.024 0.000 1.306 95 Y HN 0.881 nan 8.280 nan 0.000 0.454 96 Q N 1.517 121.385 119.800 0.114 0.000 2.293 96 Q HA 0.322 4.662 4.340 0.000 0.000 0.261 96 Q C -1.664 174.430 176.000 0.157 0.000 0.960 96 Q CA -1.087 54.736 55.803 0.033 0.000 0.882 96 Q CB 1.254 30.047 28.738 0.091 0.000 1.275 96 Q HN 0.723 nan 8.270 nan 0.000 0.445 97 Y N 4.130 124.387 120.300 -0.071 0.000 2.632 97 Y HA -0.038 4.512 4.550 0.000 0.000 0.329 97 Y C 0.278 176.235 175.900 0.095 0.000 1.174 97 Y CA 1.080 59.211 58.100 0.051 0.000 1.469 97 Y CB 0.666 39.083 38.460 -0.072 0.000 1.242 97 Y HN 0.814 nan 8.280 nan 0.000 0.540 98 D N 1.872 121.968 120.400 -0.507 0.000 2.525 98 D HA 0.023 4.663 4.640 0.000 0.000 0.231 98 D C 0.298 176.306 176.300 -0.487 0.000 1.216 98 D CA 0.484 54.264 54.000 -0.367 0.000 0.813 98 D CB -0.211 40.505 40.800 -0.140 0.000 1.108 98 D HN 0.649 nan 8.370 nan 0.000 0.524 99 D N 0.630 120.512 120.400 -0.864 0.000 3.012 99 D HA -0.132 4.508 4.640 0.000 0.000 0.222 99 D C 0.709 176.889 176.300 -0.199 0.000 1.167 99 D CA 1.640 55.358 54.000 -0.470 0.000 0.854 99 D CB -1.528 39.108 40.800 -0.274 0.000 1.107 99 D HN 0.756 nan 8.370 nan 0.000 0.421 100 G N 0.077 108.764 108.800 -0.189 0.000 2.462 100 G HA2 0.026 3.986 3.960 0.000 0.000 0.283 100 G HA3 0.026 3.986 3.960 0.000 0.000 0.283 100 G C 0.347 175.196 174.900 -0.085 0.000 1.043 100 G CA 0.753 45.785 45.100 -0.113 0.000 1.300 100 G HN 1.729 nan 8.290 nan 0.000 0.518 101 C N 0.047 119.296 119.300 -0.084 0.000 2.309 101 C HA 0.170 4.630 4.460 0.000 0.000 0.308 101 C C 1.251 176.208 174.990 -0.055 0.000 1.089 101 C CA 0.432 59.415 59.018 -0.058 0.000 0.988 101 C CB -0.371 27.341 27.740 -0.046 0.000 1.280 101 C HN 0.933 nan 8.230 nan 0.000 0.587 102 E N 2.196 122.375 120.200 -0.035 0.000 2.013 102 E HA -0.218 4.132 4.350 0.000 0.000 0.202 102 E C 1.908 178.498 176.600 -0.018 0.000 1.018 102 E CA 2.142 58.528 56.400 -0.024 0.000 0.834 102 E CB -0.128 29.564 29.700 -0.014 0.000 0.770 102 E HN 1.020 nan 8.360 nan 0.000 0.459 103 S N -0.287 115.406 115.700 -0.012 0.000 2.593 103 S HA 0.021 4.491 4.470 0.000 0.000 0.217 103 S C 1.820 176.419 174.600 -0.001 0.000 0.966 103 S CA -0.067 58.132 58.200 -0.001 0.000 0.914 103 S CB -0.165 63.036 63.200 0.002 0.000 0.776 103 S HN 0.242 nan 8.310 nan 0.000 0.523 104 C N 1.632 120.919 119.300 -0.022 0.000 2.456 104 C HA 0.179 4.639 4.460 0.000 0.000 0.279 104 C C 2.793 177.773 174.990 -0.018 0.000 1.427 104 C CA 0.392 59.394 59.018 -0.028 0.000 1.778 104 C CB -1.655 26.052 27.740 -0.055 0.000 1.842 104 C HN 0.783 nan 8.230 nan 0.000 0.531 105 G N 0.345 109.132 108.800 -0.021 0.000 2.422 105 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 105 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 105 G C 1.397 176.419 174.900 0.202 0.000 1.140 105 G CA 0.595 45.738 45.100 0.072 0.000 0.775 105 G HN 0.695 nan 8.290 nan 0.000 0.545 106 N N 0.220 118.988 118.700 0.114 0.000 2.512 106 N HA -0.043 4.697 4.740 0.000 0.000 0.183 106 N C 1.180 176.728 175.510 0.064 0.000 1.073 106 N CA 0.274 53.386 53.050 0.103 0.000 0.911 106 N CB 0.109 38.633 38.487 0.062 0.000 0.964 106 N HN 0.119 nan 8.380 nan 0.000 0.447 107 D N -0.458 119.971 120.400 0.048 0.000 2.178 107 D HA -0.044 4.596 4.640 0.000 0.000 0.202 107 D C 1.467 177.739 176.300 -0.046 0.000 0.974 107 D CA 1.126 55.130 54.000 0.005 0.000 0.841 107 D CB 0.091 40.895 40.800 0.007 0.000 0.953 107 D HN 0.153 nan 8.370 nan 0.000 0.478 108 S N -1.144 114.514 115.700 -0.069 0.000 2.527 108 S HA 0.180 4.650 4.470 0.000 0.000 0.227 108 S C 0.393 174.657 174.600 -0.560 0.000 1.059 108 S CA -0.177 57.789 58.200 -0.391 0.000 0.919 108 S CB 0.768 63.586 63.200 -0.636 0.000 0.805 108 S HN 0.043 nan 8.310 nan 0.000 0.500 109 F N 0.379 120.370 119.950 0.069 0.000 2.551 109 F HA 0.466 4.993 4.527 0.000 0.000 0.316 109 F C 1.264 177.087 175.800 0.039 0.000 1.089 109 F CA -0.775 57.256 58.000 0.053 0.000 0.915 109 F CB 1.844 40.904 39.000 0.100 0.000 1.186 109 F HN -0.087 nan 8.300 nan 0.000 0.456 110 S N 1.511 117.324 115.700 0.189 0.000 2.414 110 S HA 0.122 4.592 4.470 0.000 0.000 0.227 110 S C 0.684 175.354 174.600 0.118 0.000 1.022 110 S CA 0.800 59.062 58.200 0.103 0.000 0.958 110 S CB 0.024 63.245 63.200 0.036 0.000 0.797 110 S HN 0.574 nan 8.310 nan 0.000 0.493 111 R N 2.059 122.659 120.500 0.167 0.000 2.415 111 R HA 0.277 4.617 4.340 0.000 0.000 0.292 111 R C -1.548 174.905 176.300 0.255 0.000 1.295 111 R CA -0.378 55.811 56.100 0.148 0.000 1.137 111 R CB 1.243 31.565 30.300 0.036 0.000 1.135 111 R HN 0.262 nan 8.270 nan 0.000 0.560 112 E N 3.335 123.673 120.200 0.229 0.000 2.493 112 E HA 0.002 4.352 4.350 0.000 0.000 0.255 112 E C -2.260 174.412 176.600 0.120 0.000 0.999 112 E CA -1.235 55.275 56.400 0.183 0.000 0.934 112 E CB -0.044 29.775 29.700 0.198 0.000 0.940 112 E HN 0.156 nan 8.360 nan 0.000 0.473 113 P HA -0.083 nan 4.420 nan 0.000 0.261 113 P C -0.935 176.226 177.300 -0.231 0.000 1.173 113 P CA 0.457 63.355 63.100 -0.336 0.000 0.760 113 P CB 0.569 31.950 31.700 -0.532 0.000 0.783 114 A N 3.661 126.291 122.820 -0.316 0.000 2.331 114 A HA 0.511 4.831 4.320 0.000 0.000 0.283 114 A C -0.444 177.031 177.584 -0.181 0.000 1.142 114 A CA -0.329 51.625 52.037 -0.139 0.000 0.812 114 A CB 0.465 19.528 19.000 0.106 0.000 1.074 114 A HN 0.358 nan 8.150 nan 0.000 0.497 115 V N 3.251 122.961 119.914 -0.339 0.000 2.444 115 V HA 0.457 4.577 4.120 0.000 0.000 0.294 115 V C -0.477 175.461 176.094 -0.261 0.000 1.022 115 V CA -0.509 61.571 62.300 -0.367 0.000 0.850 115 V CB 1.425 32.779 31.823 -0.782 0.000 0.992 115 V HN 0.636 nan 8.190 nan 0.000 0.426 116 V N 4.404 124.121 119.914 -0.328 0.000 2.448 116 V HA 0.476 4.596 4.120 0.000 0.000 0.295 116 V C -0.084 175.695 176.094 -0.525 0.000 1.025 116 V CA -0.936 61.011 62.300 -0.588 0.000 0.859 116 V CB 1.918 32.971 31.823 -1.283 0.000 0.988 116 V HN 0.893 nan 8.190 nan 0.000 0.431 117 K N 4.136 124.137 120.400 -0.666 0.000 2.234 117 K HA 0.573 4.893 4.320 0.000 0.000 0.277 117 K C -1.427 174.618 176.600 -0.924 0.000 1.038 117 K CA -0.227 55.578 56.287 -0.803 0.000 0.888 117 K CB 0.596 32.284 32.500 -1.353 0.000 1.091 117 K HN 0.421 nan 8.250 nan 0.000 0.467 118 F N 1.411 120.940 119.950 -0.701 0.000 2.507 118 F HA 0.376 4.903 4.527 0.000 0.000 0.327 118 F C 0.479 175.959 175.800 -0.533 0.000 1.068 118 F CA -0.562 57.014 58.000 -0.707 0.000 0.965 118 F CB 2.176 40.577 39.000 -0.998 0.000 1.192 118 F HN 0.420 nan 8.300 nan 0.000 0.476 119 S N 1.151 116.780 115.700 -0.118 0.000 2.472 119 S HA 0.666 5.136 4.470 0.000 0.000 0.303 119 S C -0.910 173.709 174.600 0.031 0.000 1.099 119 S CA -0.334 57.837 58.200 -0.048 0.000 1.077 119 S CB 1.149 64.330 63.200 -0.033 0.000 1.031 119 S HN 0.588 nan 8.310 nan 0.000 0.487 120 S N 1.855 117.598 115.700 0.071 0.000 2.677 120 S HA 0.396 4.866 4.470 0.000 0.000 0.283 120 S C -0.094 174.526 174.600 0.033 0.000 1.159 120 S CA -0.662 57.566 58.200 0.046 0.000 1.001 120 S CB 0.504 63.807 63.200 0.171 0.000 1.032 120 S HN 0.949 nan 8.310 nan 0.000 0.487 121 H N 1.801 120.894 119.070 0.038 0.000 2.582 121 H HA 0.281 4.837 4.556 0.000 0.000 0.269 121 H C 1.573 176.913 175.328 0.020 0.000 0.962 121 H CA 0.838 56.900 56.048 0.024 0.000 1.230 121 H CB -0.007 29.762 29.762 0.012 0.000 1.445 121 H HN 0.452 nan 8.280 nan 0.000 0.528 122 S N 0.154 115.659 115.700 -0.325 0.000 2.634 122 S HA 0.127 4.597 4.470 0.000 0.000 0.221 122 S C 0.545 175.094 174.600 -0.086 0.000 0.952 122 S CA 0.028 58.135 58.200 -0.155 0.000 0.930 122 S CB -0.561 62.502 63.200 -0.228 0.000 0.780 122 S HN 0.569 nan 8.310 nan 0.000 0.498 123 T N -1.730 112.786 114.554 -0.064 0.000 2.907 123 T HA 0.514 4.864 4.350 0.000 0.000 0.290 123 T C 0.460 175.149 174.700 -0.018 0.000 1.066 123 T CA -1.062 61.010 62.100 -0.046 0.000 1.012 123 T CB 1.693 70.523 68.868 -0.064 0.000 1.184 123 T HN -0.052 nan 8.240 nan 0.000 0.522 124 K N 0.143 120.528 120.400 -0.025 0.000 2.002 124 K HA 0.025 4.345 4.320 0.000 0.000 0.209 124 K C 0.828 177.432 176.600 0.006 0.000 1.048 124 K CA 1.218 57.499 56.287 -0.010 0.000 0.930 124 K CB -0.615 31.874 32.500 -0.020 0.000 0.714 124 K HN 0.598 nan 8.250 nan 0.000 0.438 125 V N 2.433 122.345 119.914 -0.003 0.000 2.540 125 V HA -0.012 4.108 4.120 0.000 0.000 0.297 125 V C 0.965 177.119 176.094 0.100 0.000 1.024 125 V CA 0.048 62.376 62.300 0.046 0.000 1.105 125 V CB 0.762 32.599 31.823 0.024 0.000 0.938 125 V HN 0.206 nan 8.190 nan 0.000 0.482 126 K N 2.592 123.057 120.400 0.108 0.000 2.308 126 K HA 0.287 4.607 4.320 0.000 0.000 0.197 126 K C 0.322 176.994 176.600 0.121 0.000 1.049 126 K CA 0.479 56.826 56.287 0.101 0.000 0.991 126 K CB 0.742 33.279 32.500 0.063 0.000 0.836 126 K HN 0.808 nan 8.250 nan 0.000 0.500 127 E N 0.357 120.644 120.200 0.144 0.000 2.275 127 E HA 0.415 4.765 4.350 0.000 0.000 0.270 127 E C -1.287 175.457 176.600 0.239 0.000 0.882 127 E CA -0.742 55.713 56.400 0.093 0.000 0.758 127 E CB 1.851 31.546 29.700 -0.007 0.000 1.195 127 E HN -0.035 nan 8.360 nan 0.000 0.419 128 F N 0.035 120.010 119.950 0.041 0.000 2.662 128 F HA 0.866 5.393 4.527 0.000 0.000 0.312 128 F C -1.319 174.553 175.800 0.120 0.000 1.113 128 F CA -1.232 56.818 58.000 0.083 0.000 0.951 128 F CB 0.792 39.838 39.000 0.077 0.000 1.344 128 F HN 0.424 nan 8.300 nan 0.000 0.462 129 A N 1.562 124.550 122.820 0.279 0.000 2.311 129 A HA 0.886 5.206 4.320 0.000 0.000 0.334 129 A C -1.116 176.671 177.584 0.339 0.000 1.139 129 A CA -0.922 51.248 52.037 0.220 0.000 0.830 129 A CB 1.005 20.230 19.000 0.374 0.000 1.234 129 A HN 0.763 nan 8.150 nan 0.000 0.483 130 I N 1.378 122.090 120.570 0.237 0.000 2.466 130 I HA 0.344 4.514 4.170 0.000 0.000 0.289 130 I C -0.973 175.251 176.117 0.179 0.000 1.026 130 I CA -0.814 60.659 61.300 0.289 0.000 1.078 130 I CB 2.023 40.285 38.000 0.436 0.000 1.249 130 I HN 0.272 nan 8.210 nan 0.000 0.429 131 V N 5.433 125.438 119.914 0.152 0.000 2.394 131 V HA 0.561 4.681 4.120 0.000 0.000 0.282 131 V C 0.477 176.598 176.094 0.045 0.000 1.031 131 V CA -0.500 61.822 62.300 0.036 0.000 0.881 131 V CB 1.463 33.275 31.823 -0.017 0.000 0.982 131 V HN 0.829 nan 8.190 nan 0.000 0.451 132 A N 5.545 128.325 122.820 -0.067 0.000 2.309 132 A HA 0.882 5.202 4.320 0.000 0.000 0.298 132 A C -0.905 176.447 177.584 -0.388 0.000 1.165 132 A CA -0.403 51.478 52.037 -0.261 0.000 0.821 132 A CB 0.924 19.559 19.000 -0.609 0.000 1.102 132 A HN 0.915 nan 8.150 nan 0.000 0.500 133 L N 2.341 123.533 121.223 -0.052 0.000 2.516 133 L HA 0.357 4.697 4.340 0.000 0.000 0.267 133 L C -0.859 176.262 176.870 0.419 0.000 0.957 133 L CA -0.112 54.801 54.840 0.122 0.000 0.860 133 L CB 1.767 43.857 42.059 0.053 0.000 1.265 133 L HN 0.849 nan 8.230 nan 0.000 0.403 134 H N 3.735 123.038 119.070 0.389 0.000 2.638 134 H HA 0.573 5.129 4.556 0.000 0.000 0.303 134 H C -0.598 174.833 175.328 0.172 0.000 1.034 134 H CA -0.290 55.902 56.048 0.240 0.000 1.225 134 H CB 1.176 31.024 29.762 0.143 0.000 1.394 134 H HN 0.815 nan 8.280 nan 0.000 0.477 135 S N 3.563 119.300 115.700 0.061 0.000 2.632 135 S HA 0.477 4.947 4.470 0.000 0.000 0.267 135 S C 0.356 174.800 174.600 -0.260 0.000 1.276 135 S CA -0.723 57.448 58.200 -0.048 0.000 0.998 135 S CB 1.583 64.786 63.200 0.005 0.000 0.953 135 S HN 0.710 nan 8.310 nan 0.000 0.547 136 A N 2.630 125.338 122.820 -0.187 0.000 2.347 136 A HA 0.537 4.857 4.320 0.000 0.000 0.287 136 A C -1.165 176.259 177.584 -0.266 0.000 1.199 136 A CA -1.822 50.080 52.037 -0.225 0.000 0.851 136 A CB -0.286 18.632 19.000 -0.137 0.000 1.118 136 A HN 0.718 nan 8.150 nan 0.000 0.525 137 P HA -0.245 nan 4.420 nan 0.000 0.218 137 P C 1.440 178.437 177.300 -0.504 0.000 1.152 137 P CA 2.250 64.897 63.100 -0.755 0.000 0.857 137 P CB -0.012 31.010 31.700 -1.131 0.000 0.787 138 S N -2.595 112.947 115.700 -0.264 0.000 2.562 138 S HA -0.010 4.460 4.470 0.000 0.000 0.221 138 S C 1.077 175.636 174.600 -0.068 0.000 0.975 138 S CA 0.590 58.739 58.200 -0.086 0.000 0.918 138 S CB -0.485 62.686 63.200 -0.049 0.000 0.772 138 S HN -0.007 nan 8.310 nan 0.000 0.531 139 D N 0.084 120.422 120.400 -0.104 0.000 2.673 139 D HA 0.574 5.214 4.640 0.000 0.000 0.278 139 D C 1.292 177.532 176.300 -0.100 0.000 1.393 139 D CA 0.275 54.221 54.000 -0.091 0.000 0.805 139 D CB 0.449 41.194 40.800 -0.093 0.000 1.110 139 D HN 0.259 nan 8.370 nan 0.000 0.476 140 A N -0.577 122.186 122.820 -0.095 0.000 1.902 140 A HA -0.108 4.212 4.320 0.000 0.000 0.217 140 A C 2.188 179.714 177.584 -0.096 0.000 1.181 140 A CA 1.328 53.315 52.037 -0.083 0.000 0.623 140 A CB -0.541 18.429 19.000 -0.050 0.000 0.818 140 A HN 0.198 nan 8.150 nan 0.000 0.443 141 V N -0.026 119.822 119.914 -0.110 0.000 2.287 141 V HA -0.297 3.823 4.120 0.000 0.000 0.248 141 V C 3.049 179.066 176.094 -0.128 0.000 1.053 141 V CA 2.157 64.367 62.300 -0.150 0.000 1.027 141 V CB -1.315 30.416 31.823 -0.154 0.000 0.646 141 V HN 0.621 nan 8.190 nan 0.000 0.447 142 A N -0.699 122.048 122.820 -0.122 0.000 1.930 142 A HA -0.200 4.120 4.320 0.000 0.000 0.217 142 A C 2.201 179.677 177.584 -0.179 0.000 1.175 142 A CA 1.689 53.644 52.037 -0.138 0.000 0.627 142 A CB -0.403 18.514 19.000 -0.139 0.000 0.815 142 A HN 0.630 nan 8.150 nan 0.000 0.443 143 E N -0.231 119.865 120.200 -0.173 0.000 2.047 143 E HA -0.130 4.220 4.350 0.000 0.000 0.191 143 E C 1.923 178.499 176.600 -0.039 0.000 0.987 143 E CA 1.221 57.522 56.400 -0.165 0.000 0.799 143 E CB -0.312 29.370 29.700 -0.031 0.000 0.752 143 E HN 0.700 nan 8.360 nan 0.000 0.449 144 I N 1.724 122.228 120.570 -0.109 0.000 2.264 144 I HA -0.283 3.887 4.170 0.000 0.000 0.248 144 I C 2.385 178.475 176.117 -0.044 0.000 1.111 144 I CA 1.132 62.340 61.300 -0.153 0.000 1.382 144 I CB -0.373 37.575 38.000 -0.087 0.000 1.060 144 I HN 0.099 nan 8.210 nan 0.000 0.418 145 N N 0.606 119.279 118.700 -0.044 0.000 2.188 145 N HA -0.156 4.585 4.740 0.000 0.000 0.184 145 N C 1.802 177.324 175.510 0.019 0.000 1.018 145 N CA 1.525 54.565 53.050 -0.017 0.000 0.858 145 N CB -0.021 38.433 38.487 -0.055 0.000 0.989 145 N HN 0.081 nan 8.380 nan 0.000 0.426 146 S N -0.043 115.636 115.700 -0.034 0.000 2.447 146 S HA 0.043 4.513 4.470 0.000 0.000 0.233 146 S C 1.730 176.445 174.600 0.191 0.000 1.006 146 S CA 0.350 58.543 58.200 -0.012 0.000 0.957 146 S CB -0.264 62.688 63.200 -0.413 0.000 0.773 146 S HN 0.353 nan 8.310 nan 0.000 0.507 147 L N -0.088 121.246 121.223 0.185 0.000 2.127 147 L HA -0.183 4.157 4.340 0.000 0.000 0.211 147 L C 2.194 179.107 176.870 0.072 0.000 1.089 147 L CA 1.440 56.327 54.840 0.078 0.000 0.757 147 L CB -0.528 41.486 42.059 -0.075 0.000 0.899 147 L HN 0.394 nan 8.230 nan 0.000 0.434 148 Y N 1.064 121.357 120.300 -0.012 0.000 2.165 148 Y HA -0.326 4.224 4.550 0.000 0.000 0.286 148 Y C 2.353 178.357 175.900 0.173 0.000 1.155 148 Y CA 1.909 60.051 58.100 0.070 0.000 1.164 148 Y CB -0.099 38.395 38.460 0.058 0.000 0.978 148 Y HN 0.258 nan 8.280 nan 0.000 0.513 149 D N -0.760 119.785 120.400 0.241 0.000 2.144 149 D HA -0.157 4.483 4.640 0.000 0.000 0.200 149 D C 2.370 178.680 176.300 0.017 0.000 0.978 149 D CA 1.486 55.582 54.000 0.159 0.000 0.833 149 D CB -0.259 40.662 40.800 0.202 0.000 0.961 149 D HN 0.313 nan 8.370 nan 0.000 0.470 150 V N 1.027 120.854 119.914 -0.146 0.000 2.392 150 V HA -0.279 3.841 4.120 0.000 0.000 0.249 150 V C 2.252 178.296 176.094 -0.084 0.000 1.059 150 V CA 1.410 63.505 62.300 -0.342 0.000 1.051 150 V CB -0.682 30.831 31.823 -0.516 0.000 0.658 150 V HN 0.194 nan 8.190 nan 0.000 0.455 151 Y N 0.055 120.289 120.300 -0.110 0.000 2.200 151 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 151 Y C 2.138 177.989 175.900 -0.081 0.000 1.137 151 Y CA 1.368 59.439 58.100 -0.049 0.000 1.163 151 Y CB -0.212 38.279 38.460 0.052 0.000 0.988 151 Y HN 0.136 nan 8.280 nan 0.000 0.518 152 L N 0.737 121.859 121.223 -0.169 0.000 2.046 152 L HA -0.195 4.145 4.340 0.000 0.000 0.208 152 L C 2.193 178.947 176.870 -0.193 0.000 1.077 152 L CA 2.282 56.993 54.840 -0.215 0.000 0.747 152 L CB -1.343 40.674 42.059 -0.070 0.000 0.896 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 D N -1.150 119.196 120.400 -0.089 0.000 2.104 153 D HA -0.179 4.461 4.640 0.000 0.000 0.194 153 D C 2.174 178.360 176.300 -0.189 0.000 0.994 153 D CA 1.391 55.357 54.000 -0.055 0.000 0.830 153 D CB 0.114 41.014 40.800 0.168 0.000 0.959 153 D HN 0.079 nan 8.370 nan 0.000 0.452 154 V N 0.172 119.967 119.914 -0.198 0.000 2.287 154 V HA -0.271 3.849 4.120 0.000 0.000 0.248 154 V C 2.608 178.522 176.094 -0.300 0.000 1.053 154 V CA 2.053 64.188 62.300 -0.275 0.000 1.027 154 V CB -0.756 30.970 31.823 -0.162 0.000 0.646 154 V HN 0.329 nan 8.190 nan 0.000 0.447 155 Q N -0.829 118.741 119.800 -0.382 0.000 2.061 155 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 155 Q C 2.493 178.303 176.000 -0.316 0.000 0.984 155 Q CA 2.020 57.610 55.803 -0.354 0.000 0.846 155 Q CB -0.137 28.310 28.738 -0.486 0.000 0.902 155 Q HN 0.622 nan 8.270 nan 0.000 0.421 156 Q N -0.068 119.539 119.800 -0.322 0.000 2.079 156 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 156 Q C 1.921 177.614 176.000 -0.512 0.000 0.974 156 Q CA 1.154 56.750 55.803 -0.346 0.000 0.840 156 Q CB 0.154 28.759 28.738 -0.221 0.000 0.898 156 Q HN 0.258 nan 8.270 nan 0.000 0.430 157 K N -0.895 119.227 120.400 -0.464 0.000 2.062 157 K HA -0.117 4.203 4.320 0.000 0.000 0.205 157 K C 1.363 177.803 176.600 -0.265 0.000 1.051 157 K CA 0.897 56.899 56.287 -0.475 0.000 0.941 157 K CB 0.170 32.208 32.500 -0.770 0.000 0.719 157 K HN 0.289 nan 8.250 nan 0.000 0.440 158 W N 0.631 121.776 121.300 -0.258 0.000 3.127 158 W HA 0.167 4.827 4.660 -0.000 0.000 0.344 158 W C -0.425 176.096 176.519 0.003 0.000 1.151 158 W CA -0.153 57.147 57.345 -0.076 0.000 1.765 158 W CB -0.355 29.088 29.460 -0.028 0.000 1.085 158 W HN 0.210 nan 8.180 nan 0.000 0.596 159 H N -0.153 118.994 119.070 0.129 0.000 2.592 159 H HA -0.199 4.357 4.556 0.000 0.000 0.323 159 H C -0.589 174.781 175.328 0.072 0.000 1.117 159 H CA 1.117 57.202 56.048 0.062 0.000 1.120 159 H CB -1.850 27.943 29.762 0.052 0.000 1.561 159 H HN 0.140 nan 8.280 nan 0.000 0.409 160 L N 0.375 121.670 121.223 0.120 0.000 2.505 160 L HA 0.288 4.628 4.340 0.000 0.000 0.266 160 L C 0.159 177.077 176.870 0.080 0.000 0.954 160 L CA -0.271 54.648 54.840 0.131 0.000 0.852 160 L CB 1.559 43.742 42.059 0.207 0.000 1.282 160 L HN 0.144 nan 8.230 nan 0.000 0.403 161 N N 1.645 120.409 118.700 0.107 0.000 2.356 161 N HA 0.113 4.853 4.740 0.000 0.000 0.178 161 N C -0.845 174.800 175.510 0.225 0.000 1.075 161 N CA -0.138 53.002 53.050 0.150 0.000 0.889 161 N CB 0.519 39.079 38.487 0.122 0.000 0.999 161 N HN 0.635 nan 8.380 nan 0.000 0.464 162 D N 2.082 122.597 120.400 0.192 0.000 2.402 162 D HA 0.128 4.768 4.640 0.000 0.000 0.235 162 D C -0.640 175.830 176.300 0.285 0.000 1.226 162 D CA 0.386 54.506 54.000 0.200 0.000 0.918 162 D CB 1.444 42.349 40.800 0.177 0.000 1.043 162 D HN -0.138 nan 8.370 nan 0.000 0.506 163 V N 3.199 123.282 119.914 0.282 0.000 2.623 163 V HA 0.310 4.430 4.120 0.000 0.000 0.304 163 V C -0.108 176.129 176.094 0.238 0.000 1.054 163 V CA -0.842 61.655 62.300 0.328 0.000 0.882 163 V CB 2.416 34.518 31.823 0.465 0.000 1.002 163 V HN 0.427 nan 8.190 nan 0.000 0.424 164 M N 5.939 125.688 119.600 0.247 0.000 2.149 164 M HA 0.678 5.158 4.480 0.000 0.000 0.342 164 M C -1.952 174.439 176.300 0.152 0.000 1.068 164 M CA -0.541 54.850 55.300 0.153 0.000 0.991 164 M CB 1.114 33.801 32.600 0.145 0.000 1.596 164 M HN 0.552 nan 8.290 nan 0.000 0.439 165 L N 7.349 128.629 121.223 0.095 0.000 2.296 165 L HA 0.712 5.052 4.340 0.000 0.000 0.286 165 L C -0.282 176.620 176.870 0.054 0.000 1.023 165 L CA -0.131 54.783 54.840 0.124 0.000 0.812 165 L CB 1.663 43.810 42.059 0.147 0.000 1.223 165 L HN 0.853 nan 8.230 nan 0.000 0.421 166 M N 1.357 120.990 119.600 0.055 0.000 2.773 166 M HA 0.987 5.467 4.480 0.000 0.000 0.270 166 M C -0.294 175.920 176.300 -0.144 0.000 1.238 166 M CA -0.463 54.717 55.300 -0.201 0.000 0.832 166 M CB 2.456 34.976 32.600 -0.133 0.000 1.672 166 M HN 0.628 nan 8.290 nan 0.000 0.480 167 G N 0.834 109.451 108.800 -0.305 0.000 2.343 167 G HA2 0.043 4.003 3.960 0.000 0.000 0.465 167 G HA3 0.043 4.003 3.960 0.000 0.000 0.465 167 G C -2.075 172.782 174.900 -0.072 0.000 1.282 167 G CA -0.401 44.651 45.100 -0.082 0.000 0.996 167 G HN 1.042 nan 8.290 nan 0.000 0.521 168 D N 0.285 120.738 120.400 0.088 0.000 2.416 168 D HA 0.355 4.995 4.640 0.000 0.000 0.240 168 D C 0.985 177.544 176.300 0.431 0.000 1.250 168 D CA -0.552 53.532 54.000 0.140 0.000 0.967 168 D CB -0.288 40.449 40.800 -0.105 0.000 1.059 168 D HN 0.200 nan 8.370 nan 0.000 0.512 169 F N 2.280 122.341 119.950 0.186 0.000 2.748 169 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 169 F C 1.394 177.290 175.800 0.160 0.000 1.154 169 F CA -0.120 57.992 58.000 0.188 0.000 1.446 169 F CB -0.694 38.455 39.000 0.248 0.000 1.112 169 F HN 0.450 nan 8.300 nan 0.000 0.584 170 N N -0.115 118.776 118.700 0.319 0.000 2.708 170 N HA -0.209 4.531 4.740 0.000 0.000 0.249 170 N C 0.316 176.056 175.510 0.384 0.000 1.097 170 N CA 0.797 53.892 53.050 0.074 0.000 0.710 170 N CB -1.163 37.207 38.487 -0.195 0.000 1.032 170 N HN 0.223 nan 8.380 nan 0.000 0.551 171 A N 0.334 123.510 122.820 0.594 0.000 3.168 171 A HA 0.432 4.752 4.320 0.000 0.000 0.260 171 A C 0.274 178.226 177.584 0.612 0.000 1.598 171 A CA 0.141 52.526 52.037 0.581 0.000 1.285 171 A CB 0.342 19.845 19.000 0.837 0.000 1.149 171 A HN 0.345 nan 8.150 nan 0.000 0.630 172 D N -1.478 119.239 120.400 0.528 0.000 2.871 172 D HA 0.275 4.915 4.640 0.000 0.000 0.330 172 D C 0.505 176.996 176.300 0.317 0.000 1.364 172 D CA 0.454 54.697 54.000 0.404 0.000 0.759 172 D CB 0.073 41.056 40.800 0.306 0.000 1.325 172 D HN 0.415 nan 8.370 nan 0.000 0.452 173 c N -0.485 118.202 118.600 0.145 0.000 0.168 173 c HA -0.257 4.313 4.570 0.000 0.000 0.017 173 c C 2.406 176.475 174.090 -0.036 0.000 0.171 173 c CA 2.081 58.430 56.329 0.033 0.000 0.499 173 c CB -2.148 40.358 42.510 -0.006 0.000 3.212 173 c HN 0.852 nan 8.230 nan 0.000 1.118 174 S N 0.105 115.682 115.700 -0.206 0.000 2.562 174 S HA 0.049 4.519 4.470 0.000 0.000 0.221 174 S C 0.980 175.430 174.600 -0.249 0.000 0.975 174 S CA 1.642 59.678 58.200 -0.273 0.000 0.918 174 S CB -0.351 62.629 63.200 -0.367 0.000 0.772 174 S HN 0.722 nan 8.310 nan 0.000 0.531 175 Y N 1.162 121.514 120.300 0.086 0.000 2.476 175 Y HA 0.459 5.009 4.550 0.000 0.000 0.283 175 Y C 0.601 176.481 175.900 -0.034 0.000 1.109 175 Y CA -0.565 57.551 58.100 0.026 0.000 1.246 175 Y CB 0.224 38.699 38.460 0.026 0.000 1.068 175 Y HN 0.134 nan 8.280 nan 0.000 0.552 176 V N 1.394 121.367 119.914 0.099 0.000 2.419 176 V HA 0.295 4.415 4.120 0.000 0.000 0.287 176 V C -0.030 175.993 176.094 -0.118 0.000 1.017 176 V CA -0.973 61.244 62.300 -0.137 0.000 0.844 176 V CB 1.107 32.718 31.823 -0.353 0.000 1.011 176 V HN 0.245 nan 8.190 nan 0.000 0.429 177 T N 0.667 115.143 114.554 -0.130 0.000 2.918 177 T HA 0.278 4.628 4.350 0.000 0.000 0.283 177 T C 1.473 176.155 174.700 -0.031 0.000 1.001 177 T CA 0.193 62.267 62.100 -0.043 0.000 1.041 177 T CB 1.626 70.475 68.868 -0.033 0.000 1.028 177 T HN 0.761 nan 8.240 nan 0.000 0.511 178 S N 0.871 116.633 115.700 0.102 0.000 2.419 178 S HA -0.158 4.312 4.470 0.000 0.000 0.233 178 S C 2.114 176.814 174.600 0.166 0.000 1.016 178 S CA 1.156 59.505 58.200 0.249 0.000 0.974 178 S CB -1.100 62.211 63.200 0.186 0.000 0.786 178 S HN 1.026 nan 8.310 nan 0.000 0.492 179 S N 1.143 116.874 115.700 0.052 0.000 2.522 179 S HA 0.022 4.492 4.470 0.000 0.000 0.227 179 S C 1.750 176.350 174.600 -0.001 0.000 0.986 179 S CA 0.283 58.502 58.200 0.032 0.000 0.929 179 S CB -0.482 62.723 63.200 0.008 0.000 0.769 179 S HN 0.686 nan 8.310 nan 0.000 0.529 180 Q N -0.684 119.070 119.800 -0.076 0.000 2.424 180 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 180 Q C 1.172 177.054 176.000 -0.197 0.000 0.933 180 Q CA 0.389 56.095 55.803 -0.162 0.000 0.929 180 Q CB -0.188 28.403 28.738 -0.245 0.000 1.037 180 Q HN 0.743 nan 8.270 nan 0.000 0.511 181 W N 1.227 122.493 121.300 -0.057 0.000 2.342 181 W HA -0.210 4.450 4.660 0.000 0.000 0.297 181 W C 2.555 179.015 176.519 -0.099 0.000 1.213 181 W CA 1.351 58.635 57.345 -0.102 0.000 1.251 181 W CB -0.103 29.276 29.460 -0.136 0.000 1.136 181 W HN 0.157 nan 8.180 nan 0.000 0.526 182 S N -0.599 115.178 115.700 0.129 0.000 2.547 182 S HA -0.141 4.329 4.470 0.000 0.000 0.235 182 S C 1.573 176.184 174.600 0.019 0.000 0.980 182 S CA 1.177 59.413 58.200 0.060 0.000 0.941 182 S CB -0.691 62.530 63.200 0.036 0.000 0.763 182 S HN 0.205 nan 8.310 nan 0.000 0.532 183 S N -0.018 115.679 115.700 -0.005 0.000 2.539 183 S HA 0.405 4.875 4.470 0.000 0.000 0.221 183 S C 0.186 174.759 174.600 -0.044 0.000 0.987 183 S CA -0.710 57.469 58.200 -0.036 0.000 0.929 183 S CB -0.483 62.684 63.200 -0.056 0.000 0.832 183 S HN 0.484 nan 8.310 nan 0.000 0.492 184 I N 2.705 123.267 120.570 -0.012 0.000 2.291 184 I HA 0.387 4.557 4.170 0.000 0.000 0.290 184 I C 1.378 177.510 176.117 0.026 0.000 1.050 184 I CA -0.714 60.591 61.300 0.009 0.000 1.245 184 I CB 1.183 39.214 38.000 0.052 0.000 1.405 184 I HN 0.079 nan 8.210 nan 0.000 0.478 185 R N 3.326 123.798 120.500 -0.047 0.000 2.105 185 R HA -0.171 4.169 4.340 0.000 0.000 0.239 185 R C 1.905 178.219 176.300 0.023 0.000 1.135 185 R CA 1.169 57.192 56.100 -0.128 0.000 0.967 185 R CB -0.185 29.818 30.300 -0.495 0.000 0.861 185 R HN 0.528 nan 8.270 nan 0.000 0.442 186 L N 0.674 121.922 121.223 0.043 0.000 2.189 186 L HA -0.201 4.139 4.340 0.000 0.000 0.214 186 L C 2.271 179.306 176.870 0.275 0.000 1.097 186 L CA 1.675 56.468 54.840 -0.078 0.000 0.764 186 L CB -0.172 41.897 42.059 0.018 0.000 0.900 186 L HN -0.011 nan 8.230 nan 0.000 0.436 187 R N -1.681 118.934 120.500 0.193 0.000 2.175 187 R HA 0.004 4.344 4.340 0.000 0.000 0.202 187 R C 2.111 178.414 176.300 0.004 0.000 1.018 187 R CA 1.331 57.384 56.100 -0.079 0.000 1.029 187 R CB -0.288 29.824 30.300 -0.314 0.000 0.959 187 R HN 0.462 nan 8.270 nan 0.000 0.480 188 T N -2.612 111.984 114.554 0.070 0.000 3.054 188 T HA 0.101 4.451 4.350 0.000 0.000 0.259 188 T C 0.925 175.694 174.700 0.115 0.000 1.092 188 T CA 0.318 62.453 62.100 0.058 0.000 1.121 188 T CB -0.138 68.747 68.868 0.029 0.000 0.912 188 T HN 0.102 nan 8.240 nan 0.000 0.489 189 S N 1.868 117.699 115.700 0.219 0.000 2.548 189 S HA 0.263 4.733 4.470 0.000 0.000 0.277 189 S C 1.456 176.238 174.600 0.303 0.000 1.315 189 S CA -0.147 58.231 58.200 0.298 0.000 1.050 189 S CB 0.844 64.358 63.200 0.522 0.000 0.918 189 S HN 0.498 nan 8.310 nan 0.000 0.497 190 S N 3.324 119.129 115.700 0.175 0.000 2.515 190 S HA -0.061 4.409 4.470 0.000 0.000 0.231 190 S C 1.536 176.170 174.600 0.055 0.000 0.987 190 S CA 0.886 59.155 58.200 0.115 0.000 0.936 190 S CB -0.761 62.480 63.200 0.069 0.000 0.766 190 S HN 0.786 nan 8.310 nan 0.000 0.528 191 T N 1.670 116.211 114.554 -0.022 0.000 2.929 191 T HA 0.115 4.465 4.350 0.000 0.000 0.271 191 T C -0.062 174.323 174.700 -0.524 0.000 1.085 191 T CA 0.865 62.753 62.100 -0.353 0.000 1.125 191 T CB -0.396 68.083 68.868 -0.649 0.000 0.874 191 T HN 0.465 nan 8.240 nan 0.000 0.494 192 F N 0.767 120.759 119.950 0.070 0.000 2.480 192 F HA 0.515 5.042 4.527 0.000 0.000 0.329 192 F C 0.201 176.117 175.800 0.194 0.000 1.091 192 F CA -1.376 56.681 58.000 0.095 0.000 0.972 192 F CB 1.498 40.614 39.000 0.194 0.000 1.150 192 F HN -0.193 nan 8.300 nan 0.000 0.467 193 Q N 2.644 122.629 119.800 0.308 0.000 2.330 193 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 193 Q C -2.059 174.096 176.000 0.258 0.000 1.022 193 Q CA -0.739 55.223 55.803 0.265 0.000 0.796 193 Q CB 1.140 29.946 28.738 0.114 0.000 1.271 193 Q HN 0.682 nan 8.270 nan 0.000 0.450 194 W N 5.746 127.067 121.300 0.034 0.000 2.308 194 W HA 0.324 4.984 4.660 0.000 0.000 0.311 194 W C 0.293 176.805 176.519 -0.012 0.000 1.088 194 W CA -0.471 56.882 57.345 0.012 0.000 1.309 194 W CB 0.716 30.156 29.460 -0.034 0.000 1.229 194 W HN 0.759 nan 8.180 nan 0.000 0.427 195 L N 3.543 124.814 121.223 0.079 0.000 2.162 195 L HA 0.046 4.386 4.340 0.000 0.000 0.205 195 L C 0.874 177.772 176.870 0.048 0.000 1.086 195 L CA 0.534 55.397 54.840 0.039 0.000 0.778 195 L CB -0.221 41.827 42.059 -0.020 0.000 0.928 195 L HN 0.162 nan 8.230 nan 0.000 0.446 196 I N 2.243 122.846 120.570 0.054 0.000 2.337 196 I HA 0.210 4.380 4.170 0.000 0.000 0.291 196 I C -1.970 174.218 176.117 0.119 0.000 1.046 196 I CA -2.259 59.084 61.300 0.070 0.000 1.324 196 I CB 0.290 38.324 38.000 0.057 0.000 1.409 196 I HN -0.108 nan 8.210 nan 0.000 0.494 197 P HA 0.207 nan 4.420 nan 0.000 0.276 197 P C 0.157 177.481 177.300 0.040 0.000 1.261 197 P CA -0.323 62.803 63.100 0.044 0.000 0.800 197 P CB 1.242 32.950 31.700 0.012 0.000 1.066 198 D N -0.467 119.919 120.400 -0.024 0.000 2.263 198 D HA -0.116 4.524 4.640 0.000 0.000 0.208 198 D C 1.704 178.022 176.300 0.029 0.000 0.971 198 D CA 1.502 55.504 54.000 0.004 0.000 0.867 198 D CB -0.332 40.420 40.800 -0.079 0.000 0.929 198 D HN 0.415 nan 8.370 nan 0.000 0.492 199 S N -0.124 115.583 115.700 0.011 0.000 2.470 199 S HA 0.189 4.659 4.470 0.000 0.000 0.225 199 S C 1.230 175.839 174.600 0.016 0.000 1.006 199 S CA 0.008 58.213 58.200 0.008 0.000 0.934 199 S CB -0.012 63.186 63.200 -0.003 0.000 0.778 199 S HN 0.219 nan 8.310 nan 0.000 0.517 200 A N 2.304 125.143 122.820 0.032 0.000 2.540 200 A HA 0.302 4.622 4.320 0.000 0.000 0.239 200 A C 0.045 177.652 177.584 0.038 0.000 1.061 200 A CA -0.056 52.005 52.037 0.041 0.000 0.758 200 A CB -0.167 18.870 19.000 0.062 0.000 0.991 200 A HN 0.358 nan 8.150 nan 0.000 0.502 201 D N 1.769 122.193 120.400 0.040 0.000 2.347 201 D HA 0.295 4.935 4.640 0.000 0.000 0.235 201 D C 1.100 177.471 176.300 0.118 0.000 1.149 201 D CA 0.526 54.547 54.000 0.036 0.000 0.850 201 D CB 0.714 41.533 40.800 0.033 0.000 1.061 201 D HN 0.472 nan 8.370 nan 0.000 0.487 202 T N -0.083 114.511 114.554 0.067 0.000 3.134 202 T HA 0.151 4.502 4.350 0.000 0.000 0.260 202 T C 0.591 175.220 174.700 -0.119 0.000 1.027 202 T CA -0.210 61.973 62.100 0.139 0.000 0.913 202 T CB -0.332 68.662 68.868 0.211 0.000 1.046 202 T HN 0.340 nan 8.240 nan 0.000 0.553 203 T N -0.933 113.425 114.554 -0.325 0.000 2.867 203 T HA 0.732 5.082 4.350 0.000 0.000 0.282 203 T C 1.207 175.370 174.700 -0.896 0.000 1.000 203 T CA -0.348 61.435 62.100 -0.529 0.000 1.042 203 T CB 1.662 70.325 68.868 -0.342 0.000 0.973 203 T HN 0.134 nan 8.240 nan 0.000 0.465 204 A N 2.526 124.806 122.820 -0.900 0.000 2.238 204 A HA 0.306 4.626 4.320 0.000 0.000 0.208 204 A C 1.391 178.802 177.584 -0.287 0.000 1.177 204 A CA 0.434 52.045 52.037 -0.710 0.000 0.804 204 A CB -0.949 17.801 19.000 -0.416 0.000 0.823 204 A HN 1.059 nan 8.150 nan 0.000 0.482 205 T N -4.795 109.609 114.554 -0.250 0.000 2.923 205 T HA 0.384 4.734 4.350 0.000 0.000 0.281 205 T C 1.116 175.753 174.700 -0.106 0.000 0.995 205 T CA 0.216 62.239 62.100 -0.129 0.000 0.985 205 T CB 1.125 69.934 68.868 -0.098 0.000 1.114 205 T HN -0.030 nan 8.240 nan 0.000 0.548 206 S N 0.835 116.496 115.700 -0.064 0.000 2.444 206 S HA -0.086 4.384 4.470 0.000 0.000 0.244 206 S C 1.283 175.845 174.600 -0.062 0.000 1.025 206 S CA 1.548 59.717 58.200 -0.051 0.000 0.995 206 S CB -1.015 62.164 63.200 -0.033 0.000 0.781 206 S HN 1.043 nan 8.310 nan 0.000 0.496 207 T N 0.767 115.273 114.554 -0.081 0.000 2.899 207 T HA 0.308 4.658 4.350 0.000 0.000 0.295 207 T C -0.251 174.371 174.700 -0.130 0.000 1.033 207 T CA -0.764 61.276 62.100 -0.099 0.000 1.084 207 T CB 0.780 69.585 68.868 -0.105 0.000 0.979 207 T HN 0.071 nan 8.240 nan 0.000 0.532 208 N N 1.558 120.185 118.700 -0.122 0.000 2.949 208 N HA 0.313 5.053 4.740 0.000 0.000 0.243 208 N C -1.576 173.834 175.510 -0.167 0.000 1.113 208 N CA -0.661 52.320 53.050 -0.115 0.000 0.980 208 N CB -0.575 37.871 38.487 -0.067 0.000 1.256 208 N HN 0.698 nan 8.380 nan 0.000 0.508 209 c N 1.814 120.251 118.600 -0.272 0.000 2.431 209 c HA 0.664 5.234 4.570 0.000 0.000 0.321 209 c C 0.791 174.733 174.090 -0.247 0.000 1.202 209 c CA -1.287 54.790 56.329 -0.419 0.000 1.398 209 c CB 0.497 42.302 42.510 -1.174 0.000 2.047 209 c HN 0.717 nan 8.230 nan 0.000 0.465 210 A N 2.379 125.174 122.820 -0.043 0.000 3.048 210 A HA 0.257 4.577 4.320 0.000 0.000 0.264 210 A C 0.598 178.359 177.584 0.295 0.000 1.796 210 A CA 0.194 52.305 52.037 0.122 0.000 1.445 210 A CB -0.501 18.598 19.000 0.164 0.000 1.074 210 A HN 0.897 nan 8.150 nan 0.000 0.621 211 Y N 0.420 120.868 120.300 0.248 0.000 2.220 211 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 211 Y C 0.450 176.513 175.900 0.271 0.000 1.129 211 Y CA 0.217 58.500 58.100 0.306 0.000 1.161 211 Y CB -0.305 38.366 38.460 0.352 0.000 0.997 211 Y HN 0.523 nan 8.280 nan 0.000 0.522 212 D N 0.449 121.066 120.400 0.362 0.000 2.210 212 D HA 0.397 5.037 4.640 0.000 0.000 0.249 212 D C -0.043 176.256 176.300 -0.002 0.000 1.078 212 D CA -0.280 53.803 54.000 0.140 0.000 0.875 212 D CB 1.041 41.930 40.800 0.148 0.000 1.175 212 D HN -0.159 nan 8.370 nan 0.000 0.440 213 R N 1.500 121.812 120.500 -0.313 0.000 2.836 213 R HA 0.674 5.014 4.340 0.000 0.000 0.269 213 R C -1.030 174.968 176.300 -0.503 0.000 1.010 213 R CA -0.895 54.975 56.100 -0.383 0.000 0.930 213 R CB 1.389 31.427 30.300 -0.438 0.000 1.218 213 R HN 0.450 nan 8.270 nan 0.000 0.473 214 I N 0.883 121.238 120.570 -0.357 0.000 2.500 214 I HA 0.333 4.503 4.170 0.000 0.000 0.286 214 I C -0.725 175.190 176.117 -0.337 0.000 1.063 214 I CA -0.818 60.301 61.300 -0.301 0.000 1.062 214 I CB 2.308 40.205 38.000 -0.171 0.000 1.223 214 I HN 0.039 nan 8.210 nan 0.000 0.435 215 V N 6.382 126.074 119.914 -0.370 0.000 2.555 215 V HA 0.630 4.750 4.120 0.000 0.000 0.302 215 V C -0.257 175.753 176.094 -0.139 0.000 1.038 215 V CA -0.808 61.243 62.300 -0.414 0.000 0.887 215 V CB 2.227 33.657 31.823 -0.654 0.000 0.991 215 V HN 0.493 nan 8.190 nan 0.000 0.434 216 V N 1.312 121.189 119.914 -0.062 0.000 2.604 216 V HA 1.045 5.165 4.120 0.000 0.000 0.305 216 V C -0.143 175.956 176.094 0.008 0.000 1.043 216 V CA -0.672 61.624 62.300 -0.008 0.000 0.888 216 V CB 1.464 33.260 31.823 -0.045 0.000 0.995 216 V HN 1.151 nan 8.190 nan 0.000 0.429 217 A N 2.715 125.520 122.820 -0.025 0.000 2.380 217 A HA 1.058 5.378 4.320 0.000 0.000 0.315 217 A C 0.398 177.952 177.584 -0.051 0.000 1.101 217 A CA -0.422 51.506 52.037 -0.181 0.000 0.771 217 A CB 1.264 19.942 19.000 -0.536 0.000 1.287 217 A HN 2.898 nan 8.150 nan 0.000 0.436 218 G N 0.321 109.080 108.800 -0.067 0.000 3.209 218 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 218 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 218 G C 0.439 175.333 174.900 -0.011 0.000 1.065 218 G CA 0.009 45.110 45.100 0.002 0.000 0.812 218 G HN 1.398 nan 8.290 nan 0.000 0.573 219 S N 1.522 117.219 115.700 -0.006 0.000 2.374 219 S HA -0.187 4.283 4.470 0.000 0.000 0.227 219 S C 2.485 177.080 174.600 -0.009 0.000 1.037 219 S CA 1.696 59.892 58.200 -0.008 0.000 1.024 219 S CB -0.189 63.011 63.200 -0.000 0.000 0.861 219 S HN 0.890 nan 8.310 nan 0.000 0.456 220 L N 1.484 122.707 121.223 0.001 0.000 1.970 220 L HA -0.016 4.324 4.340 0.000 0.000 0.212 220 L C 2.232 179.086 176.870 -0.027 0.000 1.071 220 L CA 1.548 56.387 54.840 -0.002 0.000 0.751 220 L CB -1.183 40.886 42.059 0.018 0.000 0.889 220 L HN 0.310 nan 8.230 nan 0.000 0.432 221 L N -0.428 120.775 121.223 -0.034 0.000 1.989 221 L HA -0.275 4.065 4.340 0.000 0.000 0.211 221 L C 2.541 179.353 176.870 -0.096 0.000 1.071 221 L CA 1.873 56.656 54.840 -0.095 0.000 0.749 221 L CB -0.865 41.142 42.059 -0.088 0.000 0.890 221 L HN 0.446 nan 8.230 nan 0.000 0.431 222 Q N -0.614 119.149 119.800 -0.060 0.000 2.096 222 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 222 Q C 2.028 178.000 176.000 -0.047 0.000 0.993 222 Q CA 2.191 57.965 55.803 -0.049 0.000 0.862 222 Q CB -0.457 28.263 28.738 -0.030 0.000 0.915 222 Q HN 0.770 nan 8.270 nan 0.000 0.416 223 S N -1.090 114.587 115.700 -0.040 0.000 2.660 223 S HA 0.070 4.540 4.470 0.000 0.000 0.223 223 S C 1.463 176.038 174.600 -0.043 0.000 0.963 223 S CA 0.599 58.779 58.200 -0.032 0.000 0.932 223 S CB 0.498 63.685 63.200 -0.021 0.000 0.775 223 S HN 0.130 nan 8.310 nan 0.000 0.531 224 S N 0.026 115.687 115.700 -0.065 0.000 2.520 224 S HA 0.325 4.795 4.470 0.000 0.000 0.219 224 S C 0.374 174.920 174.600 -0.090 0.000 1.028 224 S CA -0.292 57.860 58.200 -0.081 0.000 0.921 224 S CB -0.004 63.128 63.200 -0.114 0.000 0.844 224 S HN 0.369 nan 8.310 nan 0.000 0.495 225 V N 3.150 123.011 119.914 -0.088 0.000 2.540 225 V HA 0.098 4.218 4.120 0.000 0.000 0.297 225 V C 0.253 176.314 176.094 -0.055 0.000 1.024 225 V CA -0.020 62.233 62.300 -0.080 0.000 1.105 225 V CB 0.991 32.773 31.823 -0.068 0.000 0.938 225 V HN 0.177 nan 8.190 nan 0.000 0.482 226 V N 8.979 128.862 119.914 -0.051 0.000 2.439 226 V HA 0.137 4.257 4.120 0.000 0.000 0.271 226 V C -1.891 174.187 176.094 -0.027 0.000 1.040 226 V CA -1.308 60.971 62.300 -0.036 0.000 1.002 226 V CB 0.838 32.642 31.823 -0.032 0.000 1.000 226 V HN 0.815 nan 8.190 nan 0.000 0.477 227 P HA 0.158 nan 4.420 nan 0.000 0.262 227 P C 0.991 178.284 177.300 -0.011 0.000 1.182 227 P CA 1.280 64.371 63.100 -0.015 0.000 0.761 227 P CB 0.503 32.196 31.700 -0.012 0.000 0.795 228 G N 2.706 111.501 108.800 -0.008 0.000 2.184 228 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 228 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 228 G C 1.081 175.979 174.900 -0.004 0.000 0.975 228 G CA 0.601 45.698 45.100 -0.005 0.000 0.642 228 G HN 0.624 nan 8.290 nan 0.000 0.536 229 S N -0.743 114.952 115.700 -0.009 0.000 2.562 229 S HA 0.620 5.090 4.470 0.000 0.000 0.221 229 S C 1.206 175.803 174.600 -0.004 0.000 0.975 229 S CA 1.178 59.373 58.200 -0.007 0.000 0.918 229 S CB 0.387 63.578 63.200 -0.015 0.000 0.772 229 S HN 1.854 nan 8.310 nan 0.000 0.531 230 A N 1.149 123.966 122.820 -0.006 0.000 2.276 230 A HA 0.839 5.159 4.320 0.000 0.000 0.300 230 A C 0.118 177.708 177.584 0.010 0.000 1.235 230 A CA -0.119 51.915 52.037 -0.006 0.000 0.867 230 A CB 0.344 19.335 19.000 -0.015 0.000 1.137 230 A HN 1.076 nan 8.150 nan 0.000 0.527 231 A N 4.077 126.910 122.820 0.021 0.000 2.604 231 A HA 0.861 5.181 4.320 0.000 0.000 0.295 231 A C -3.234 174.386 177.584 0.060 0.000 1.067 231 A CA -1.365 50.694 52.037 0.036 0.000 0.683 231 A CB 1.182 20.202 19.000 0.033 0.000 1.281 231 A HN 0.562 nan 8.150 nan 0.000 0.407 232 P HA 0.315 nan 4.420 nan 0.000 0.272 232 P C -0.923 176.424 177.300 0.077 0.000 1.223 232 P CA 0.103 63.267 63.100 0.107 0.000 0.784 232 P CB 0.384 32.169 31.700 0.141 0.000 0.923 233 F N 2.555 122.456 119.950 -0.082 0.000 2.293 233 F HA 0.235 4.762 4.527 -0.000 0.000 0.370 233 F C -0.045 175.513 175.800 -0.403 0.000 1.090 233 F CA -1.317 56.585 58.000 -0.163 0.000 1.133 233 F CB 0.037 39.017 39.000 -0.034 0.000 1.360 233 F HN 0.094 nan 8.300 nan 0.000 0.489 234 D N 6.143 125.876 120.400 -1.111 0.000 2.383 234 D HA -0.025 4.615 4.640 0.000 0.000 0.245 234 D C 0.885 176.336 176.300 -1.417 0.000 1.263 234 D CA -0.234 52.787 54.000 -1.631 0.000 0.936 234 D CB -0.125 39.959 40.800 -1.192 0.000 1.053 234 D HN 0.450 nan 8.370 nan 0.000 0.507 235 F N 2.151 121.426 119.950 -1.124 0.000 2.661 235 F HA 0.059 4.586 4.527 0.000 0.000 0.298 235 F C 1.957 177.396 175.800 -0.602 0.000 1.137 235 F CA 0.033 57.409 58.000 -1.041 0.000 1.454 235 F CB -0.634 38.026 39.000 -0.566 0.000 1.103 235 F HN 0.376 nan 8.300 nan 0.000 0.577 236 Q N 1.424 120.918 119.800 -0.511 0.000 2.049 236 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 236 Q C 2.388 178.259 176.000 -0.215 0.000 0.971 236 Q CA 1.510 57.188 55.803 -0.208 0.000 0.833 236 Q CB -0.335 28.294 28.738 -0.181 0.000 0.896 236 Q HN 0.437 nan 8.270 nan 0.000 0.434 237 A N 1.163 123.784 122.820 -0.330 0.000 1.865 237 A HA -0.167 4.153 4.320 0.000 0.000 0.217 237 A C 2.370 179.810 177.584 -0.240 0.000 1.191 237 A CA 1.961 53.845 52.037 -0.255 0.000 0.623 237 A CB -1.292 17.536 19.000 -0.286 0.000 0.826 237 A HN 0.592 nan 8.150 nan 0.000 0.444 238 A N -1.598 120.966 122.820 -0.427 0.000 1.917 238 A HA -0.153 4.167 4.320 0.000 0.000 0.219 238 A C 1.899 179.414 177.584 -0.114 0.000 1.182 238 A CA 1.646 53.455 52.037 -0.381 0.000 0.633 238 A CB -0.731 17.825 19.000 -0.741 0.000 0.819 238 A HN 0.725 nan 8.150 nan 0.000 0.448 239 Y N -1.189 119.121 120.300 0.017 0.000 2.507 239 Y HA 0.370 4.920 4.550 0.000 0.000 0.254 239 Y C 1.550 177.477 175.900 0.046 0.000 1.171 239 Y CA -0.206 57.938 58.100 0.074 0.000 1.238 239 Y CB 0.223 38.742 38.460 0.099 0.000 1.148 239 Y HN 0.427 nan 8.280 nan 0.000 0.525 240 G N 2.312 111.183 108.800 0.117 0.000 2.372 240 G HA2 -0.288 3.672 3.960 0.000 0.000 0.297 240 G HA3 -0.288 3.672 3.960 0.000 0.000 0.297 240 G C -0.288 174.655 174.900 0.073 0.000 1.005 240 G CA -0.020 45.121 45.100 0.069 0.000 1.173 240 G HN 0.310 nan 8.290 nan 0.000 0.511 241 L N 0.483 121.737 121.223 0.053 0.000 2.399 241 L HA 0.520 4.860 4.340 0.000 0.000 0.266 241 L C 1.490 178.378 176.870 0.030 0.000 1.114 241 L CA -0.374 54.491 54.840 0.042 0.000 0.804 241 L CB 1.221 43.302 42.059 0.037 0.000 1.146 241 L HN 0.517 nan 8.230 nan 0.000 0.451 242 S N 0.080 115.802 115.700 0.036 0.000 2.608 242 S HA 0.008 4.478 4.470 0.000 0.000 0.261 242 S C 0.769 175.388 174.600 0.032 0.000 1.314 242 S CA -0.519 57.699 58.200 0.030 0.000 0.992 242 S CB 0.899 64.121 63.200 0.036 0.000 0.935 242 S HN 0.753 nan 8.310 nan 0.000 0.564 243 N N 0.544 119.258 118.700 0.024 0.000 2.216 243 N HA -0.141 4.599 4.740 0.000 0.000 0.183 243 N C 1.192 176.730 175.510 0.045 0.000 1.017 243 N CA 1.211 54.277 53.050 0.027 0.000 0.861 243 N CB -0.177 38.316 38.487 0.011 0.000 0.986 243 N HN 0.666 nan 8.380 nan 0.000 0.428 244 E N 0.773 120.999 120.200 0.042 0.000 2.097 244 E HA -0.216 4.134 4.350 0.000 0.000 0.196 244 E C 1.740 178.380 176.600 0.068 0.000 1.000 244 E CA 1.291 57.721 56.400 0.049 0.000 0.804 244 E CB -0.302 29.423 29.700 0.042 0.000 0.740 244 E HN 0.360 nan 8.360 nan 0.000 0.454 245 M N 0.187 119.828 119.600 0.069 0.000 2.200 245 M HA 0.082 4.562 4.480 0.000 0.000 0.265 245 M C 1.947 178.312 176.300 0.109 0.000 1.066 245 M CA 1.582 56.927 55.300 0.075 0.000 1.127 245 M CB -0.374 32.257 32.600 0.052 0.000 1.379 245 M HN 0.091 nan 8.290 nan 0.000 0.420 246 A N 0.156 123.066 122.820 0.150 0.000 1.865 246 A HA -0.134 4.186 4.320 0.000 0.000 0.217 246 A C 1.984 179.772 177.584 0.340 0.000 1.191 246 A CA 1.662 53.899 52.037 0.333 0.000 0.623 246 A CB -1.123 17.991 19.000 0.190 0.000 0.826 246 A HN 0.488 nan 8.150 nan 0.000 0.444 247 L N -0.454 120.878 121.223 0.181 0.000 2.131 247 L HA -0.096 4.244 4.340 0.000 0.000 0.210 247 L C 2.826 179.783 176.870 0.145 0.000 1.092 247 L CA 1.718 56.644 54.840 0.143 0.000 0.759 247 L CB -1.171 40.934 42.059 0.077 0.000 0.903 247 L HN 0.430 nan 8.230 nan 0.000 0.435 248 A N -1.381 121.517 122.820 0.130 0.000 2.119 248 A HA -0.062 4.258 4.320 0.000 0.000 0.217 248 A C 2.277 179.935 177.584 0.123 0.000 1.153 248 A CA 0.980 53.083 52.037 0.109 0.000 0.692 248 A CB -0.375 18.680 19.000 0.092 0.000 0.799 248 A HN 0.391 nan 8.150 nan 0.000 0.458 249 I N -2.058 118.608 120.570 0.160 0.000 2.270 249 I HA 0.037 4.207 4.170 0.000 0.000 0.239 249 I C 1.204 177.436 176.117 0.192 0.000 1.080 249 I CA 1.077 62.458 61.300 0.134 0.000 1.383 249 I CB 0.133 38.119 38.000 -0.024 0.000 1.097 249 I HN 0.346 nan 8.210 nan 0.000 0.420 250 S N -0.487 115.424 115.700 0.352 0.000 2.611 250 S HA 0.147 4.617 4.470 0.000 0.000 0.268 250 S C -1.154 173.626 174.600 0.301 0.000 1.156 250 S CA -0.571 57.817 58.200 0.314 0.000 0.817 250 S CB 1.289 64.699 63.200 0.350 0.000 1.122 250 S HN 0.362 nan 8.310 nan 0.000 0.466 251 D N 0.257 120.776 120.400 0.199 0.000 2.340 251 D HA 0.177 4.817 4.640 0.000 0.000 0.217 251 D C 0.063 176.250 176.300 -0.189 0.000 1.081 251 D CA 0.212 54.222 54.000 0.015 0.000 0.842 251 D CB -0.330 40.453 40.800 -0.029 0.000 0.934 251 D HN 0.533 nan 8.370 nan 0.000 0.511 252 H N -0.260 118.889 119.070 0.132 0.000 2.622 252 H HA 0.238 4.794 4.556 0.000 0.000 0.363 252 H C -0.551 174.981 175.328 0.341 0.000 1.151 252 H CA -0.742 55.372 56.048 0.110 0.000 1.184 252 H CB 1.219 31.105 29.762 0.205 0.000 1.643 252 H HN -0.109 nan 8.280 nan 0.000 0.531 253 Y N 0.842 121.344 120.300 0.337 0.000 2.304 253 Y HA 0.166 4.716 4.550 0.000 0.000 0.327 253 Y C -1.923 174.158 175.900 0.301 0.000 1.209 253 Y CA -2.875 55.362 58.100 0.229 0.000 1.299 253 Y CB -0.301 38.140 38.460 -0.032 0.000 1.249 253 Y HN 0.392 nan 8.280 nan 0.000 0.519 254 P HA 0.062 nan 4.420 nan 0.000 0.267 254 P C -0.911 176.490 177.300 0.168 0.000 1.200 254 P CA -0.134 63.031 63.100 0.108 0.000 0.772 254 P CB 0.464 32.075 31.700 -0.148 0.000 0.855 255 V N -0.256 119.710 119.914 0.087 0.000 2.483 255 V HA 0.709 4.829 4.120 0.000 0.000 0.295 255 V C -0.150 175.906 176.094 -0.063 0.000 1.035 255 V CA -0.809 61.516 62.300 0.041 0.000 0.896 255 V CB 1.424 33.261 31.823 0.024 0.000 0.986 255 V HN 0.675 nan 8.190 nan 0.000 0.447 256 E N 2.882 123.050 120.200 -0.055 0.000 2.369 256 E HA 0.870 5.220 4.350 0.000 0.000 0.270 256 E C -1.717 174.844 176.600 -0.066 0.000 0.909 256 E CA -1.024 55.302 56.400 -0.123 0.000 0.775 256 E CB 2.806 32.450 29.700 -0.093 0.000 1.270 256 E HN 0.658 nan 8.360 nan 0.000 0.445 257 V N 0.448 120.316 119.914 -0.076 0.000 3.147 257 V HA 0.562 4.682 4.120 0.000 0.000 0.306 257 V C -1.496 174.570 176.094 -0.048 0.000 1.209 257 V CA -0.318 61.947 62.300 -0.057 0.000 1.023 257 V CB 2.736 34.513 31.823 -0.076 0.000 1.059 257 V HN 0.917 nan 8.190 nan 0.000 0.435 258 T N 5.458 119.984 114.554 -0.045 0.000 2.824 258 T HA 0.619 4.969 4.350 0.000 0.000 0.282 258 T C -0.713 173.943 174.700 -0.074 0.000 0.993 258 T CA -0.276 61.796 62.100 -0.046 0.000 0.967 258 T CB 1.129 69.982 68.868 -0.026 0.000 0.960 258 T HN 0.527 nan 8.240 nan 0.000 0.441 259 L N 1.998 123.164 121.223 -0.096 0.000 2.344 259 L HA 0.736 5.076 4.340 0.000 0.000 0.272 259 L C 0.645 177.462 176.870 -0.089 0.000 1.035 259 L CA -0.678 54.088 54.840 -0.123 0.000 0.807 259 L CB 1.883 43.821 42.059 -0.201 0.000 1.237 259 L HN 0.572 nan 8.230 nan 0.000 0.442 260 T N 0.000 114.505 114.554 -0.081 0.000 3.816 260 T HA 0.000 4.350 4.350 0.000 0.000 0.228 260 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 260 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658