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 3ngb_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGQ MKKPGESMRI ScRASGYEFI DcTLNWIRLA PGKRPEWMGW DATA SEQUENCE LPRGGAVNYA RPLQGRVTMT RDVYSDTAFL ELTVDDTAVY FcTRGKNcDF DATA SEQUENCE EHWGRGTPVI VSSPSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.059 176.000 0.098 0.000 1.003 1 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 1 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 2 V N 2.298 122.273 119.914 0.101 0.000 2.540 2 V HA 0.191 4.311 4.120 0.000 0.000 0.297 2 V C 0.213 176.381 176.094 0.124 0.000 1.024 2 V CA 0.609 62.934 62.300 0.041 0.000 1.105 2 V CB 0.937 32.536 31.823 -0.374 0.000 0.938 2 V HN 0.766 nan 8.190 nan 0.000 0.482 3 Q N 4.060 123.934 119.800 0.125 0.000 2.315 3 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 3 Q C -2.075 173.996 176.000 0.119 0.000 1.053 3 Q CA -0.909 54.972 55.803 0.131 0.000 0.817 3 Q CB 2.036 30.833 28.738 0.098 0.000 1.326 3 Q HN 0.583 nan 8.270 nan 0.000 0.423 4 L N 3.361 124.654 121.223 0.118 0.000 2.343 4 L HA 0.460 4.800 4.340 0.000 0.000 0.278 4 L C -0.980 175.936 176.870 0.076 0.000 0.996 4 L CA -0.467 54.426 54.840 0.087 0.000 0.831 4 L CB 1.917 44.020 42.059 0.073 0.000 1.232 4 L HN 0.428 nan 8.230 nan 0.000 0.413 5 V N 3.993 123.935 119.914 0.047 0.000 2.328 5 V HA 0.422 4.542 4.120 0.000 0.000 0.278 5 V C 0.188 176.308 176.094 0.044 0.000 1.021 5 V CA -0.665 61.662 62.300 0.046 0.000 0.838 5 V CB 1.030 32.868 31.823 0.026 0.000 0.999 5 V HN 0.725 nan 8.190 nan 0.000 0.447 6 Q N 2.157 122.000 119.800 0.072 0.000 2.199 6 Q HA 0.506 4.846 4.340 0.000 0.000 0.232 6 Q C 0.643 176.691 176.000 0.079 0.000 0.969 6 Q CA -0.521 55.337 55.803 0.091 0.000 0.925 6 Q CB 1.652 30.465 28.738 0.124 0.000 1.198 6 Q HN 0.852 nan 8.270 nan 0.000 0.494 7 S N -0.290 115.464 115.700 0.090 0.000 2.602 7 S HA 0.418 4.889 4.470 0.000 0.000 0.257 7 S C 0.488 175.120 174.600 0.055 0.000 1.250 7 S CA -0.437 57.804 58.200 0.068 0.000 0.986 7 S CB 0.067 63.311 63.200 0.073 0.000 1.040 7 S HN 0.689 nan 8.310 nan 0.000 0.562 8 G N -1.206 107.618 108.800 0.040 0.000 2.522 8 G HA2 0.562 4.522 3.960 0.000 0.000 0.304 8 G HA3 0.562 4.522 3.960 0.000 0.000 0.304 8 G C 0.248 175.160 174.900 0.021 0.000 1.210 8 G CA -0.621 44.497 45.100 0.030 0.000 0.960 8 G HN 0.931 nan 8.290 nan 0.000 0.497 9 G N -1.237 107.574 108.800 0.019 0.000 2.569 9 G HA2 0.492 4.452 3.960 0.000 0.000 0.249 9 G HA3 0.492 4.452 3.960 0.000 0.000 0.249 9 G C -0.349 174.554 174.900 0.005 0.000 1.216 9 G CA -0.194 44.914 45.100 0.014 0.000 0.845 9 G HN 0.591 nan 8.290 nan 0.000 0.568 10 Q N -0.177 119.623 119.800 -0.001 0.000 2.389 10 Q HA 0.456 4.796 4.340 0.000 0.000 0.277 10 Q C -0.714 175.285 176.000 -0.002 0.000 1.082 10 Q CA -0.656 55.140 55.803 -0.010 0.000 0.810 10 Q CB 2.849 31.567 28.738 -0.034 0.000 1.374 10 Q HN 0.474 nan 8.270 nan 0.000 0.422 11 M N 1.808 121.406 119.600 -0.002 0.000 2.243 11 M HA 0.523 5.003 4.480 0.000 0.000 0.324 11 M C -0.815 175.484 176.300 -0.002 0.000 1.031 11 M CA -0.815 54.487 55.300 0.005 0.000 0.949 11 M CB 1.479 34.084 32.600 0.009 0.000 1.615 11 M HN 0.285 nan 8.290 nan 0.000 0.430 12 K N 1.986 122.387 120.400 0.002 0.000 2.346 12 K HA 0.671 4.992 4.320 0.000 0.000 0.238 12 K C -1.018 175.585 176.600 0.006 0.000 1.039 12 K CA -0.616 55.667 56.287 -0.006 0.000 0.861 12 K CB 1.998 34.486 32.500 -0.020 0.000 1.278 12 K HN 0.415 nan 8.250 nan 0.000 0.460 13 K N 1.102 121.503 120.400 0.001 0.000 2.267 13 K HA 0.462 4.782 4.320 0.000 0.000 0.246 13 K C -2.520 174.083 176.600 0.005 0.000 0.954 13 K CA -2.158 54.135 56.287 0.009 0.000 0.824 13 K CB 1.434 33.937 32.500 0.006 0.000 1.167 13 K HN 0.258 nan 8.250 nan 0.000 0.431 14 P HA -0.047 nan 4.420 nan 0.000 0.260 14 P C 0.427 177.724 177.300 -0.005 0.000 1.207 14 P CA 0.981 64.085 63.100 0.007 0.000 0.780 14 P CB 0.328 32.036 31.700 0.013 0.000 0.789 15 G N 2.650 111.442 108.800 -0.014 0.000 2.541 15 G HA2 -0.163 3.797 3.960 0.000 0.000 0.201 15 G HA3 -0.163 3.797 3.960 0.000 0.000 0.201 15 G C 0.086 174.968 174.900 -0.030 0.000 1.026 15 G CA -0.474 44.613 45.100 -0.022 0.000 0.687 15 G HN 0.502 nan 8.290 nan 0.000 0.492 16 E N 1.251 121.433 120.200 -0.029 0.000 2.409 16 E HA 0.477 4.827 4.350 0.000 0.000 0.257 16 E C 0.481 177.048 176.600 -0.054 0.000 1.150 16 E CA 0.543 56.920 56.400 -0.038 0.000 0.942 16 E CB 0.778 30.458 29.700 -0.033 0.000 0.979 16 E HN 0.569 nan 8.360 nan 0.000 0.447 17 S N 0.712 116.372 115.700 -0.066 0.000 2.621 17 S HA 0.653 5.123 4.470 0.000 0.000 0.302 17 S C -0.275 174.262 174.600 -0.105 0.000 1.093 17 S CA -1.062 57.083 58.200 -0.090 0.000 1.017 17 S CB 1.201 64.344 63.200 -0.094 0.000 1.077 17 S HN 0.563 nan 8.310 nan 0.000 0.517 18 M N 0.926 120.440 119.600 -0.143 0.000 2.664 18 M HA 0.691 5.172 4.480 0.000 0.000 0.314 18 M C -0.831 175.359 176.300 -0.184 0.000 1.200 18 M CA -0.723 54.478 55.300 -0.165 0.000 0.916 18 M CB 2.041 34.509 32.600 -0.219 0.000 1.717 18 M HN 0.722 nan 8.290 nan 0.000 0.470 19 R N 3.443 123.850 120.500 -0.156 0.000 2.518 19 R HA 0.636 4.976 4.340 0.000 0.000 0.296 19 R C -1.662 174.586 176.300 -0.087 0.000 1.080 19 R CA -0.449 55.570 56.100 -0.135 0.000 0.922 19 R CB 1.613 31.852 30.300 -0.101 0.000 1.184 19 R HN 0.988 nan 8.270 nan 0.000 0.445 20 I N 0.161 120.663 120.570 -0.113 0.000 2.740 20 I HA 0.664 4.834 4.170 0.000 0.000 0.303 20 I C -0.253 175.929 176.117 0.108 0.000 1.044 20 I CA -0.779 60.505 61.300 -0.026 0.000 1.064 20 I CB 2.339 40.285 38.000 -0.089 0.000 1.249 20 I HN 0.516 nan 8.210 nan 0.000 0.433 21 S N 3.558 119.368 115.700 0.184 0.000 2.648 21 S HA 0.725 5.196 4.470 0.000 0.000 0.305 21 S C -0.756 173.946 174.600 0.171 0.000 1.094 21 S CA -0.698 57.593 58.200 0.152 0.000 0.983 21 S CB 1.789 65.059 63.200 0.117 0.000 1.101 21 S HN 0.984 nan 8.310 nan 0.000 0.514 22 c N 2.312 120.935 118.600 0.038 0.000 2.781 22 c HA 0.594 5.164 4.570 0.000 0.000 0.348 22 c C -0.295 173.736 174.090 -0.098 0.000 1.051 22 c CA -0.415 55.924 56.329 0.017 0.000 1.347 22 c CB -0.254 42.247 42.510 -0.016 0.000 1.846 22 c HN 1.087 nan 8.230 nan 0.000 0.473 23 R N 3.785 124.225 120.500 -0.100 0.000 2.410 23 R HA 0.743 5.083 4.340 0.000 0.000 0.288 23 R C -0.001 176.246 176.300 -0.088 0.000 1.051 23 R CA 0.167 56.172 56.100 -0.157 0.000 1.021 23 R CB 1.265 31.485 30.300 -0.133 0.000 1.032 23 R HN 0.877 nan 8.270 nan 0.000 0.481 24 A N 1.891 124.633 122.820 -0.129 0.000 2.330 24 A HA 0.667 4.987 4.320 0.000 0.000 0.329 24 A C -1.153 176.376 177.584 -0.092 0.000 1.135 24 A CA -0.520 51.511 52.037 -0.011 0.000 0.817 24 A CB 1.584 20.677 19.000 0.154 0.000 1.269 24 A HN 0.825 nan 8.150 nan 0.000 0.469 25 S N -0.912 114.781 115.700 -0.012 0.000 2.548 25 S HA 0.633 5.104 4.470 0.000 0.000 0.278 25 S C 0.047 174.684 174.600 0.061 0.000 1.150 25 S CA 0.213 58.390 58.200 -0.039 0.000 0.907 25 S CB 0.931 64.112 63.200 -0.031 0.000 1.108 25 S HN 2.684 nan 8.310 nan 0.000 0.459 26 G N 0.627 109.450 108.800 0.038 0.000 2.175 26 G HA2 0.074 4.035 3.960 0.000 0.000 0.182 26 G HA3 0.074 4.035 3.960 0.000 0.000 0.182 26 G C -0.406 174.614 174.900 0.201 0.000 1.003 26 G CA 0.567 45.732 45.100 0.109 0.000 0.666 26 G HN 2.247 nan 8.290 nan 0.000 0.506 27 Y N -1.894 118.394 120.300 -0.021 0.000 2.741 27 Y HA 0.712 5.262 4.550 0.000 0.000 0.339 27 Y C -0.858 175.049 175.900 0.011 0.000 1.226 27 Y CA -1.767 56.322 58.100 -0.020 0.000 1.072 27 Y CB 0.342 38.770 38.460 -0.052 0.000 1.331 27 Y HN -0.069 nan 8.280 nan 0.000 0.453 28 E N 2.235 122.437 120.200 0.003 0.000 2.159 28 E HA 0.043 4.393 4.350 0.000 0.000 0.272 28 E C 0.302 176.806 176.600 -0.160 0.000 1.138 28 E CA 0.034 56.392 56.400 -0.069 0.000 0.915 28 E CB 0.160 29.878 29.700 0.031 0.000 1.028 28 E HN 0.779 nan 8.360 nan 0.000 0.423 29 F N 4.329 123.999 119.950 -0.468 0.000 2.154 29 F HA -0.243 4.284 4.527 0.000 0.000 0.301 29 F C 1.823 177.573 175.800 -0.083 0.000 1.087 29 F CA 1.593 59.349 58.000 -0.406 0.000 1.274 29 F CB -0.036 38.775 39.000 -0.315 0.000 1.009 29 F HN 0.531 nan 8.300 nan 0.000 0.485 30 I N -2.963 117.572 120.570 -0.058 0.000 2.928 30 I HA -0.083 4.087 4.170 0.000 0.000 0.266 30 I C 1.235 177.303 176.117 -0.082 0.000 1.234 30 I CA 1.147 62.395 61.300 -0.086 0.000 1.483 30 I CB -0.645 37.371 38.000 0.027 0.000 1.097 30 I HN -0.057 nan 8.210 nan 0.000 0.455 31 D N 0.875 121.259 120.400 -0.027 0.000 2.271 31 D HA 0.121 4.761 4.640 0.000 0.000 0.206 31 D C 0.354 176.640 176.300 -0.024 0.000 0.967 31 D CA 0.553 54.552 54.000 -0.002 0.000 0.867 31 D CB 0.256 41.082 40.800 0.044 0.000 0.960 31 D HN 0.363 nan 8.370 nan 0.000 0.509 32 c N 1.142 119.745 118.600 0.004 0.000 2.379 32 c HA 0.476 5.046 4.570 0.000 0.000 0.323 32 c C 0.674 174.692 174.090 -0.120 0.000 1.262 32 c CA -1.063 55.231 56.329 -0.058 0.000 1.581 32 c CB 1.083 43.532 42.510 -0.101 0.000 2.221 32 c HN 0.279 nan 8.230 nan 0.000 0.497 33 T N 1.874 116.346 114.554 -0.137 0.000 2.918 33 T HA 0.560 4.910 4.350 0.000 0.000 0.302 33 T C -0.556 174.107 174.700 -0.061 0.000 1.045 33 T CA -0.163 61.867 62.100 -0.115 0.000 1.114 33 T CB 0.311 69.065 68.868 -0.190 0.000 0.965 33 T HN 0.338 nan 8.240 nan 0.000 0.540 34 L N 3.145 124.364 121.223 -0.007 0.000 2.333 34 L HA 0.581 4.921 4.340 0.000 0.000 0.269 34 L C 0.477 177.360 176.870 0.022 0.000 1.010 34 L CA -0.627 54.183 54.840 -0.050 0.000 0.818 34 L CB 1.902 43.901 42.059 -0.099 0.000 1.306 34 L HN 0.793 nan 8.230 nan 0.000 0.430 35 N N 0.625 119.223 118.700 -0.170 0.000 2.545 35 N HA 0.486 5.226 4.740 0.000 0.000 0.289 35 N C -1.694 173.525 175.510 -0.484 0.000 1.279 35 N CA -0.430 52.553 53.050 -0.112 0.000 0.824 35 N CB 1.933 40.424 38.487 0.007 0.000 1.395 35 N HN 0.416 nan 8.380 nan 0.000 0.526 36 W N 1.110 122.301 121.300 -0.181 0.000 2.647 36 W HA 0.502 5.162 4.660 0.000 0.000 0.328 36 W C -0.796 175.641 176.519 -0.137 0.000 1.018 36 W CA -0.514 56.755 57.345 -0.126 0.000 1.245 36 W CB 1.043 30.462 29.460 -0.069 0.000 1.356 36 W HN 0.130 nan 8.180 nan 0.000 0.443 37 I N 3.893 124.563 120.570 0.166 0.000 2.433 37 I HA 0.509 4.679 4.170 0.000 0.000 0.292 37 I C -0.087 176.205 176.117 0.292 0.000 1.001 37 I CA -1.531 59.892 61.300 0.204 0.000 1.119 37 I CB 1.620 39.715 38.000 0.159 0.000 1.289 37 I HN 0.492 nan 8.210 nan 0.000 0.438 38 R N 5.775 126.352 120.500 0.128 0.000 2.387 38 R HA 0.794 5.134 4.340 0.000 0.000 0.314 38 R C -1.581 174.742 176.300 0.038 0.000 0.958 38 R CA -0.631 55.394 56.100 -0.124 0.000 0.846 38 R CB 1.504 31.488 30.300 -0.526 0.000 1.147 38 R HN 0.553 nan 8.270 nan 0.000 0.447 39 L N 2.944 124.226 121.223 0.099 0.000 2.298 39 L HA 0.681 5.021 4.340 0.000 0.000 0.284 39 L C -0.510 176.399 176.870 0.065 0.000 1.013 39 L CA -0.802 54.130 54.840 0.154 0.000 0.824 39 L CB 1.864 44.110 42.059 0.312 0.000 1.221 39 L HN 0.951 nan 8.230 nan 0.000 0.418 40 A N 5.213 128.063 122.820 0.049 0.000 2.350 40 A HA 0.824 5.144 4.320 0.000 0.000 0.324 40 A C -2.565 175.055 177.584 0.061 0.000 1.118 40 A CA -1.654 50.409 52.037 0.044 0.000 0.783 40 A CB 0.956 19.975 19.000 0.032 0.000 1.236 40 A HN 0.422 nan 8.150 nan 0.000 0.457 41 P HA 0.299 nan 4.420 nan 0.000 0.261 41 P C 0.816 178.157 177.300 0.069 0.000 1.203 41 P CA 1.880 65.019 63.100 0.064 0.000 0.767 41 P CB 0.448 32.185 31.700 0.063 0.000 0.785 42 G N 1.889 110.727 108.800 0.063 0.000 2.142 42 G HA2 -0.216 3.745 3.960 0.000 0.000 0.225 42 G HA3 -0.216 3.745 3.960 0.000 0.000 0.225 42 G C -0.161 174.775 174.900 0.061 0.000 1.015 42 G CA -0.367 44.772 45.100 0.064 0.000 0.716 42 G HN 0.548 nan 8.290 nan 0.000 0.508 43 K N -0.659 119.777 120.400 0.060 0.000 2.527 43 K HA 0.429 4.749 4.320 0.000 0.000 0.260 43 K C 0.243 176.883 176.600 0.067 0.000 0.937 43 K CA -1.139 55.184 56.287 0.060 0.000 0.826 43 K CB 1.867 34.402 32.500 0.057 0.000 1.359 43 K HN 0.201 nan 8.250 nan 0.000 0.434 44 R N 1.816 122.358 120.500 0.070 0.000 2.538 44 R HA 0.061 4.402 4.340 0.000 0.000 0.282 44 R C -2.255 174.109 176.300 0.107 0.000 1.009 44 R CA -1.350 54.801 56.100 0.085 0.000 1.063 44 R CB -0.415 29.936 30.300 0.085 0.000 0.945 44 R HN 0.220 nan 8.270 nan 0.000 0.414 45 P HA -0.117 nan 4.420 nan 0.000 0.260 45 P C -0.799 176.623 177.300 0.202 0.000 1.185 45 P CA 0.543 63.747 63.100 0.174 0.000 0.763 45 P CB 0.396 32.221 31.700 0.208 0.000 0.776 46 E N 3.084 123.397 120.200 0.189 0.000 2.134 46 E HA 0.177 4.528 4.350 0.000 0.000 0.278 46 E C -1.088 175.676 176.600 0.274 0.000 0.959 46 E CA -0.929 55.596 56.400 0.209 0.000 0.783 46 E CB 0.557 30.337 29.700 0.133 0.000 1.095 46 E HN 0.369 nan 8.360 nan 0.000 0.399 47 W N 6.935 128.329 121.300 0.156 0.000 2.356 47 W HA 0.143 4.803 4.660 0.000 0.000 0.311 47 W C 0.199 176.818 176.519 0.166 0.000 1.328 47 W CA -0.164 57.285 57.345 0.174 0.000 1.251 47 W CB 0.609 30.195 29.460 0.209 0.000 1.280 47 W HN 0.703 nan 8.180 nan 0.000 0.524 48 M N 5.024 124.377 119.600 -0.411 0.000 2.486 48 M HA 0.292 4.772 4.480 0.000 0.000 0.264 48 M C 0.987 176.807 176.300 -0.800 0.000 1.125 48 M CA 1.075 56.146 55.300 -0.381 0.000 1.144 48 M CB -0.046 32.487 32.600 -0.113 0.000 1.353 48 M HN 0.577 nan 8.290 nan 0.000 0.466 49 G N 0.016 107.866 108.800 -1.584 0.000 2.350 49 G HA2 0.153 4.113 3.960 0.000 0.000 0.305 49 G HA3 0.153 4.113 3.960 0.000 0.000 0.305 49 G C -2.200 172.405 174.900 -0.493 0.000 1.479 49 G CA -1.034 43.191 45.100 -1.458 0.000 0.949 49 G HN 0.387 nan 8.290 nan 0.000 0.651 50 W N 0.699 122.066 121.300 0.112 0.000 2.647 50 W HA 0.869 5.529 4.660 0.000 0.000 0.353 50 W C -0.949 175.659 176.519 0.147 0.000 1.080 50 W CA -1.130 56.363 57.345 0.247 0.000 1.208 50 W CB 1.503 31.207 29.460 0.407 0.000 1.396 50 W HN 0.823 nan 8.180 nan 0.000 0.573 51 L N 1.382 122.973 121.223 0.612 0.000 2.307 51 L HA 0.642 4.982 4.340 0.000 0.000 0.252 51 L C -2.357 174.734 176.870 0.368 0.000 1.191 51 L CA -1.449 53.670 54.840 0.464 0.000 1.206 51 L CB 2.229 44.483 42.059 0.325 0.000 1.687 51 L HN 0.137 nan 8.230 nan 0.000 0.520 52 P HA 0.218 nan 4.420 nan 0.000 0.326 52 P C -1.019 176.296 177.300 0.025 0.000 1.190 52 P CA -0.194 62.870 63.100 -0.060 0.000 1.076 52 P CB 0.671 32.103 31.700 -0.447 0.000 1.454 53 R N 1.331 121.832 120.500 0.000 0.000 2.605 53 R HA 0.416 4.756 4.340 0.000 0.000 0.271 53 R C 1.079 177.412 176.300 0.056 0.000 1.418 53 R CA 1.042 57.158 56.100 0.027 0.000 1.102 53 R CB -1.861 28.441 30.300 0.003 0.000 1.131 53 R HN 0.256 nan 8.270 nan 0.000 0.554 54 G N 1.462 110.306 108.800 0.073 0.000 2.241 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 54 G C 0.834 175.791 174.900 0.094 0.000 0.998 54 G CA -0.015 45.131 45.100 0.078 0.000 0.621 54 G HN 1.469 nan 8.290 nan 0.000 0.519 55 G N -0.416 108.451 108.800 0.113 0.000 2.157 55 G HA2 0.219 4.179 3.960 0.000 0.000 0.248 55 G HA3 0.219 4.179 3.960 0.000 0.000 0.248 55 G C 0.943 175.916 174.900 0.123 0.000 0.979 55 G CA 1.083 46.262 45.100 0.132 0.000 0.650 55 G HN 2.365 nan 8.290 nan 0.000 0.529 56 A N -0.847 122.053 122.820 0.133 0.000 2.561 56 A HA 0.584 4.905 4.320 0.000 0.000 0.234 56 A C 0.568 178.253 177.584 0.170 0.000 1.055 56 A CA 1.117 53.241 52.037 0.145 0.000 0.756 56 A CB 1.016 20.140 19.000 0.206 0.000 0.986 56 A HN 1.758 nan 8.150 nan 0.000 0.505 57 V N 2.302 122.160 119.914 -0.094 0.000 3.049 57 V HA 0.684 4.804 4.120 0.000 0.000 0.309 57 V C -1.374 174.142 176.094 -0.963 0.000 1.148 57 V CA -0.821 61.206 62.300 -0.455 0.000 0.990 57 V CB 2.513 34.059 31.823 -0.461 0.000 1.039 57 V HN 1.062 nan 8.190 nan 0.000 0.430 58 N N 3.414 121.270 118.700 -1.406 0.000 2.577 58 N HA 0.427 5.167 4.740 0.000 0.000 0.275 58 N C -1.737 173.337 175.510 -0.726 0.000 1.091 58 N CA -0.315 52.040 53.050 -1.159 0.000 0.843 58 N CB 0.803 38.399 38.487 -1.486 0.000 1.295 58 N HN 0.502 nan 8.380 nan 0.000 0.530 59 Y N 0.980 121.101 120.300 -0.299 0.000 2.307 59 Y HA 0.607 5.157 4.550 0.000 0.000 0.324 59 Y C 1.096 176.934 175.900 -0.103 0.000 1.238 59 Y CA -1.150 56.802 58.100 -0.247 0.000 1.280 59 Y CB 0.664 39.023 38.460 -0.170 0.000 1.248 59 Y HN 0.479 nan 8.280 nan 0.000 0.508 60 A N 3.105 125.965 122.820 0.067 0.000 2.351 60 A HA 0.295 4.615 4.320 0.000 0.000 0.257 60 A C 1.379 179.041 177.584 0.130 0.000 1.087 60 A CA -0.641 51.509 52.037 0.189 0.000 0.798 60 A CB 0.477 19.596 19.000 0.199 0.000 1.033 60 A HN 0.836 nan 8.150 nan 0.000 0.488 61 R N 1.175 121.756 120.500 0.135 0.000 2.094 61 R HA -0.137 4.203 4.340 0.000 0.000 0.239 61 R C -0.881 175.455 176.300 0.059 0.000 1.137 61 R CA 2.119 58.272 56.100 0.089 0.000 0.943 61 R CB -2.232 28.118 30.300 0.084 0.000 0.850 61 R HN 0.585 nan 8.270 nan 0.000 0.433 62 P HA -0.026 nan 4.420 nan 0.000 0.231 62 P C 0.856 178.163 177.300 0.011 0.000 1.158 62 P CA 1.084 64.206 63.100 0.038 0.000 0.763 62 P CB 0.010 31.741 31.700 0.052 0.000 0.805 63 L N -2.768 118.454 121.223 -0.002 0.000 2.878 63 L HA 0.171 4.511 4.340 0.000 0.000 0.253 63 L C 0.735 177.543 176.870 -0.103 0.000 1.135 63 L CA -0.180 54.626 54.840 -0.057 0.000 0.943 63 L CB -0.143 41.868 42.059 -0.080 0.000 1.307 63 L HN -0.153 nan 8.230 nan 0.000 0.545 64 Q N 0.955 120.728 119.800 -0.045 0.000 2.283 64 Q HA 0.178 4.519 4.340 0.000 0.000 0.301 64 Q C 1.191 177.149 176.000 -0.069 0.000 1.063 64 Q CA 1.149 56.929 55.803 -0.039 0.000 0.952 64 Q CB 0.476 29.244 28.738 0.050 0.000 1.166 64 Q HN 0.412 nan 8.270 nan 0.000 0.381 65 G N 2.691 111.425 108.800 -0.111 0.000 2.258 65 G HA2 -0.308 3.652 3.960 0.000 0.000 0.233 65 G HA3 -0.308 3.652 3.960 0.000 0.000 0.233 65 G C 0.921 175.744 174.900 -0.129 0.000 1.006 65 G CA 0.297 45.342 45.100 -0.092 0.000 0.620 65 G HN 0.615 nan 8.290 nan 0.000 0.511 66 R N -0.598 119.803 120.500 -0.165 0.000 2.221 66 R HA 0.488 4.828 4.340 0.000 0.000 0.195 66 R C 0.983 177.137 176.300 -0.243 0.000 0.956 66 R CA 0.714 56.715 56.100 -0.165 0.000 1.064 66 R CB 0.744 30.970 30.300 -0.123 0.000 1.049 66 R HN 0.389 nan 8.270 nan 0.000 0.534 67 V N 1.226 120.920 119.914 -0.367 0.000 2.617 67 V HA 0.383 4.503 4.120 0.000 0.000 0.298 67 V C -0.877 174.787 176.094 -0.717 0.000 1.048 67 V CA 0.178 62.179 62.300 -0.499 0.000 0.964 67 V CB 1.858 33.367 31.823 -0.523 0.000 1.004 67 V HN 0.097 nan 8.190 nan 0.000 0.466 68 T N 8.064 122.321 114.554 -0.495 0.000 3.011 68 T HA 0.508 4.858 4.350 0.000 0.000 0.303 68 T C -0.712 173.929 174.700 -0.099 0.000 0.997 68 T CA -0.324 61.597 62.100 -0.298 0.000 1.007 68 T CB 1.119 69.891 68.868 -0.159 0.000 1.017 68 T HN 0.657 nan 8.240 nan 0.000 0.443 69 M N 3.404 123.106 119.600 0.170 0.000 2.243 69 M HA 0.558 5.038 4.480 0.000 0.000 0.324 69 M C 0.132 176.575 176.300 0.239 0.000 1.031 69 M CA -0.694 54.727 55.300 0.202 0.000 0.949 69 M CB 2.020 34.807 32.600 0.313 0.000 1.615 69 M HN 0.768 nan 8.290 nan 0.000 0.430 70 T N -0.318 114.398 114.554 0.271 0.000 2.804 70 T HA 0.946 5.296 4.350 0.000 0.000 0.290 70 T C -0.959 173.997 174.700 0.426 0.000 1.099 70 T CA -1.010 61.270 62.100 0.301 0.000 1.011 70 T CB 2.439 71.448 68.868 0.235 0.000 1.291 70 T HN 0.776 nan 8.240 nan 0.000 0.523 71 R N 0.446 121.198 120.500 0.420 0.000 2.663 71 R HA 0.474 4.814 4.340 0.000 0.000 0.267 71 R C -2.528 174.000 176.300 0.381 0.000 1.038 71 R CA -0.526 55.826 56.100 0.420 0.000 0.886 71 R CB 0.967 31.525 30.300 0.430 0.000 1.249 71 R HN 0.734 nan 8.270 nan 0.000 0.463 72 D N 2.558 123.150 120.400 0.320 0.000 2.472 72 D HA 0.246 4.886 4.640 0.000 0.000 0.234 72 D C 0.897 177.246 176.300 0.082 0.000 1.088 72 D CA -0.489 53.648 54.000 0.229 0.000 0.882 72 D CB 1.559 42.526 40.800 0.280 0.000 1.037 72 D HN 0.285 nan 8.370 nan 0.000 0.520 73 V N 4.092 124.104 119.914 0.165 0.000 2.255 73 V HA -0.276 3.844 4.120 0.000 0.000 0.247 73 V C 2.000 178.129 176.094 0.058 0.000 1.051 73 V CA 1.569 63.977 62.300 0.179 0.000 1.018 73 V CB -0.829 31.145 31.823 0.252 0.000 0.641 73 V HN 0.653 nan 8.190 nan 0.000 0.445 74 Y N 0.236 120.533 120.300 -0.006 0.000 2.333 74 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 74 Y C 2.587 178.435 175.900 -0.087 0.000 1.144 74 Y CA 1.696 59.778 58.100 -0.030 0.000 1.228 74 Y CB 0.059 38.516 38.460 -0.006 0.000 0.985 74 Y HN 0.266 nan 8.280 nan 0.000 0.542 75 S N -0.534 115.114 115.700 -0.086 0.000 2.556 75 S HA 0.040 4.510 4.470 0.000 0.000 0.216 75 S C 0.030 174.411 174.600 -0.365 0.000 0.970 75 S CA 0.532 58.627 58.200 -0.175 0.000 0.912 75 S CB -0.406 62.781 63.200 -0.021 0.000 0.790 75 S HN 0.598 nan 8.310 nan 0.000 0.504 76 D N 1.461 121.510 120.400 -0.584 0.000 2.811 76 D HA -0.111 4.530 4.640 0.000 0.000 0.231 76 D C -0.552 175.065 176.300 -1.139 0.000 1.157 76 D CA 1.275 54.599 54.000 -1.126 0.000 0.716 76 D CB -1.816 38.583 40.800 -0.667 0.000 1.077 76 D HN 0.365 nan 8.370 nan 0.000 0.428 77 T N -0.274 113.778 114.554 -0.837 0.000 2.824 77 T HA 0.712 5.063 4.350 0.000 0.000 0.282 77 T C 0.190 174.541 174.700 -0.583 0.000 0.993 77 T CA -0.229 61.504 62.100 -0.611 0.000 0.967 77 T CB 2.105 70.678 68.868 -0.492 0.000 0.960 77 T HN 0.250 nan 8.240 nan 0.000 0.441 78 A N 2.827 125.419 122.820 -0.381 0.000 2.294 78 A HA 0.950 5.270 4.320 0.000 0.000 0.330 78 A C -1.128 176.225 177.584 -0.384 0.000 1.133 78 A CA -0.651 51.319 52.037 -0.112 0.000 0.836 78 A CB 0.617 19.800 19.000 0.305 0.000 1.190 78 A HN 0.733 nan 8.150 nan 0.000 0.492 79 F N -0.368 119.765 119.950 0.305 0.000 2.576 79 F HA 0.639 5.166 4.527 0.000 0.000 0.313 79 F C -0.482 175.254 175.800 -0.107 0.000 1.078 79 F CA -0.776 57.293 58.000 0.116 0.000 0.921 79 F CB 2.275 41.297 39.000 0.036 0.000 1.232 79 F HN 0.461 nan 8.300 nan 0.000 0.459 80 L N 2.212 123.284 121.223 -0.251 0.000 2.410 80 L HA 0.602 4.942 4.340 0.000 0.000 0.270 80 L C -1.083 175.540 176.870 -0.411 0.000 0.983 80 L CA -0.244 54.206 54.840 -0.650 0.000 0.822 80 L CB 1.866 42.975 42.059 -1.584 0.000 1.285 80 L HN 0.753 nan 8.230 nan 0.000 0.409 81 E N 4.805 124.803 120.200 -0.337 0.000 2.343 81 E HA 0.808 5.158 4.350 0.000 0.000 0.270 81 E C -1.946 174.486 176.600 -0.281 0.000 0.895 81 E CA -0.666 55.573 56.400 -0.268 0.000 0.767 81 E CB 1.831 31.419 29.700 -0.187 0.000 1.248 81 E HN 0.750 nan 8.360 nan 0.000 0.440 82 L N 1.377 122.578 121.223 -0.038 0.000 2.653 82 L HA 0.393 4.734 4.340 0.000 0.000 0.257 82 L C -0.635 176.231 176.870 -0.008 0.000 0.969 82 L CA -0.704 54.122 54.840 -0.023 0.000 0.869 82 L CB 2.396 44.441 42.059 -0.023 0.000 1.439 82 L HN 0.636 nan 8.230 nan 0.000 0.414 83 T N -1.022 113.536 114.554 0.006 0.000 2.888 83 T HA 0.312 4.662 4.350 0.000 0.000 0.288 83 T C 0.405 175.126 174.700 0.034 0.000 1.063 83 T CA -0.165 61.941 62.100 0.011 0.000 1.010 83 T CB 2.057 70.925 68.868 0.001 0.000 1.214 83 T HN 0.369 nan 8.240 nan 0.000 0.533 84 V N 1.493 121.431 119.914 0.040 0.000 2.913 84 V HA -0.006 4.115 4.120 0.000 0.000 0.260 84 V C 1.496 177.639 176.094 0.081 0.000 1.098 84 V CA 2.153 64.500 62.300 0.079 0.000 1.121 84 V CB -0.555 31.334 31.823 0.110 0.000 0.714 84 V HN 0.817 nan 8.190 nan 0.000 0.487 85 D N -0.078 120.354 120.400 0.053 0.000 2.347 85 D HA -0.058 4.582 4.640 0.000 0.000 0.215 85 D C 1.449 177.788 176.300 0.065 0.000 0.976 85 D CA 0.760 54.791 54.000 0.052 0.000 0.884 85 D CB -0.096 40.720 40.800 0.028 0.000 0.915 85 D HN 0.519 nan 8.370 nan 0.000 0.526 86 D N 0.199 120.646 120.400 0.079 0.000 2.349 86 D HA -0.030 4.610 4.640 0.000 0.000 0.224 86 D C 0.169 176.568 176.300 0.165 0.000 1.029 86 D CA 0.359 54.433 54.000 0.124 0.000 0.879 86 D CB -0.038 40.832 40.800 0.116 0.000 0.906 86 D HN 0.013 nan 8.370 nan 0.000 0.528 87 T N 1.628 116.255 114.554 0.121 0.000 2.765 87 T HA 0.396 4.746 4.350 0.000 0.000 0.284 87 T C 0.261 175.016 174.700 0.091 0.000 0.946 87 T CA 0.087 62.260 62.100 0.122 0.000 1.185 87 T CB 0.517 69.448 68.868 0.104 0.000 0.887 87 T HN 0.155 nan 8.240 nan 0.000 0.532 88 A N 3.243 126.125 122.820 0.103 0.000 2.515 88 A HA 0.601 4.921 4.320 0.000 0.000 0.292 88 A C -1.166 176.405 177.584 -0.022 0.000 1.065 88 A CA -0.832 51.188 52.037 -0.027 0.000 0.641 88 A CB 0.854 19.729 19.000 -0.209 0.000 1.306 88 A HN 0.523 nan 8.150 nan 0.000 0.441 89 V N 1.319 121.176 119.914 -0.094 0.000 2.383 89 V HA 0.423 4.543 4.120 0.000 0.000 0.275 89 V C -1.082 174.805 176.094 -0.345 0.000 1.036 89 V CA -0.083 62.127 62.300 -0.150 0.000 0.889 89 V CB 0.405 32.129 31.823 -0.166 0.000 0.985 89 V HN 0.636 nan 8.190 nan 0.000 0.459 90 Y N 4.880 125.019 120.300 -0.268 0.000 2.320 90 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 90 Y C -0.127 175.634 175.900 -0.231 0.000 1.055 90 Y CA -0.542 57.503 58.100 -0.092 0.000 1.143 90 Y CB 1.066 39.559 38.460 0.054 0.000 1.193 90 Y HN 0.493 nan 8.280 nan 0.000 0.477 91 F N 1.551 121.726 119.950 0.375 0.000 2.579 91 F HA 0.627 5.154 4.527 0.000 0.000 0.324 91 F C -0.318 175.446 175.800 -0.061 0.000 1.058 91 F CA -1.331 56.805 58.000 0.226 0.000 0.944 91 F CB 1.389 40.592 39.000 0.337 0.000 1.245 91 F HN 0.496 nan 8.300 nan 0.000 0.477 92 c N 0.322 118.803 118.600 -0.198 0.000 2.345 92 c HA 0.900 5.470 4.570 0.000 0.000 0.323 92 c C -0.098 173.661 174.090 -0.553 0.000 1.276 92 c CA -0.552 55.313 56.329 -0.773 0.000 1.543 92 c CB 0.010 41.786 42.510 -1.224 0.000 2.211 92 c HN 0.957 nan 8.230 nan 0.000 0.493 93 T N 1.085 115.195 114.554 -0.739 0.000 2.940 93 T HA 0.777 5.127 4.350 0.000 0.000 0.288 93 T C -0.711 173.715 174.700 -0.457 0.000 1.045 93 T CA -0.638 60.965 62.100 -0.827 0.000 1.018 93 T CB 1.763 69.626 68.868 -1.676 0.000 1.151 93 T HN 1.048 nan 8.240 nan 0.000 0.529 94 R N -0.466 119.897 120.500 -0.229 0.000 2.698 94 R HA 0.586 4.926 4.340 0.000 0.000 0.275 94 R C 0.174 176.536 176.300 0.104 0.000 1.001 94 R CA -0.704 55.357 56.100 -0.066 0.000 0.896 94 R CB 1.968 32.163 30.300 -0.175 0.000 1.218 94 R HN 1.046 nan 8.270 nan 0.000 0.462 95 G N 1.388 110.232 108.800 0.072 0.000 2.606 95 G HA2 -0.004 3.956 3.960 0.000 0.000 0.252 95 G HA3 -0.004 3.956 3.960 0.000 0.000 0.252 95 G C 0.551 175.480 174.900 0.050 0.000 1.206 95 G CA -0.255 44.876 45.100 0.051 0.000 0.861 95 G HN 0.731 nan 8.290 nan 0.000 0.561 96 K N 0.082 120.504 120.400 0.038 0.000 2.063 96 K HA -0.133 4.188 4.320 0.000 0.000 0.208 96 K C 0.624 177.231 176.600 0.011 0.000 1.048 96 K CA 1.591 57.911 56.287 0.055 0.000 0.928 96 K CB -0.090 32.414 32.500 0.007 0.000 0.713 96 K HN 0.702 nan 8.250 nan 0.000 0.442 97 N N -1.925 116.753 118.700 -0.038 0.000 2.321 97 N HA 0.083 4.823 4.740 0.000 0.000 0.290 97 N C 0.188 175.645 175.510 -0.088 0.000 1.212 97 N CA -0.751 52.261 53.050 -0.063 0.000 0.767 97 N CB 1.032 39.490 38.487 -0.048 0.000 1.494 97 N HN -0.077 nan 8.380 nan 0.000 0.479 98 c N -0.308 118.235 118.600 -0.096 0.000 2.409 98 c HA -0.068 4.502 4.570 0.000 0.000 0.284 98 c C 1.344 175.376 174.090 -0.097 0.000 1.354 98 c CA 0.701 56.970 56.329 -0.100 0.000 1.787 98 c CB -1.117 41.347 42.510 -0.077 0.000 1.900 98 c HN 0.715 nan 8.230 nan 0.000 0.520 99 D N -0.002 120.347 120.400 -0.084 0.000 2.269 99 D HA -0.010 4.630 4.640 0.000 0.000 0.208 99 D C 0.190 176.429 176.300 -0.102 0.000 0.963 99 D CA 0.912 54.862 54.000 -0.085 0.000 0.864 99 D CB -0.157 40.603 40.800 -0.067 0.000 0.936 99 D HN 0.386 nan 8.370 nan 0.000 0.505 100 F N 0.734 120.695 119.950 0.018 0.000 2.319 100 F HA 0.277 4.804 4.527 0.000 0.000 0.356 100 F C 1.457 177.342 175.800 0.143 0.000 1.100 100 F CA -1.310 56.675 58.000 -0.024 0.000 1.220 100 F CB 0.498 39.395 39.000 -0.172 0.000 1.506 100 F HN -0.174 nan 8.300 nan 0.000 0.512 101 E N 0.765 121.091 120.200 0.211 0.000 2.299 101 E HA -0.045 4.305 4.350 0.000 0.000 0.193 101 E C -0.301 176.272 176.600 -0.046 0.000 0.998 101 E CA 0.461 56.899 56.400 0.063 0.000 0.851 101 E CB 0.252 29.894 29.700 -0.096 0.000 0.795 101 E HN 0.557 nan 8.360 nan 0.000 0.492 102 H N -1.007 118.148 119.070 0.142 0.000 2.511 102 H HA 0.282 4.838 4.556 0.000 0.000 0.328 102 H C -1.416 173.920 175.328 0.014 0.000 1.044 102 H CA -0.594 55.516 56.048 0.104 0.000 1.212 102 H CB 0.540 30.295 29.762 -0.012 0.000 1.428 102 H HN 0.036 nan 8.280 nan 0.000 0.483 103 W N 1.337 122.672 121.300 0.058 0.000 2.820 103 W HA 0.608 5.268 4.660 0.000 0.000 0.350 103 W C 0.490 177.061 176.519 0.087 0.000 1.116 103 W CA -0.987 56.370 57.345 0.020 0.000 1.146 103 W CB 1.406 30.813 29.460 -0.088 0.000 1.433 103 W HN 0.689 nan 8.180 nan 0.000 0.561 104 G N 0.598 109.625 108.800 0.377 0.000 2.437 104 G HA2 0.336 4.296 3.960 0.000 0.000 0.319 104 G HA3 0.336 4.296 3.960 0.000 0.000 0.319 104 G C 0.494 175.653 174.900 0.432 0.000 1.158 104 G CA -0.694 44.591 45.100 0.308 0.000 0.899 104 G HN 0.585 nan 8.290 nan 0.000 0.502 105 R N 0.268 120.938 120.500 0.284 0.000 2.154 105 R HA 0.043 4.383 4.340 0.000 0.000 0.248 105 R C 1.371 177.863 176.300 0.321 0.000 1.155 105 R CA 1.192 57.454 56.100 0.270 0.000 0.979 105 R CB -0.338 30.056 30.300 0.158 0.000 0.869 105 R HN 1.068 nan 8.270 nan 0.000 0.452 106 G N -0.105 108.809 108.800 0.190 0.000 2.697 106 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 106 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 106 G C -0.459 174.376 174.900 -0.109 0.000 1.179 106 G CA -0.419 44.547 45.100 -0.222 0.000 0.765 106 G HN 0.169 nan 8.290 nan 0.000 0.649 107 T N 0.497 114.984 114.554 -0.112 0.000 2.912 107 T HA 0.683 5.034 4.350 0.000 0.000 0.326 107 T C -2.403 172.308 174.700 0.019 0.000 1.080 107 T CA -1.713 60.385 62.100 -0.004 0.000 1.000 107 T CB 2.098 70.994 68.868 0.046 0.000 1.008 107 T HN 0.440 nan 8.240 nan 0.000 0.473 108 P HA 0.303 nan 4.420 nan 0.000 0.265 108 P C -0.783 176.563 177.300 0.075 0.000 1.193 108 P CA -0.374 62.752 63.100 0.043 0.000 0.765 108 P CB 0.710 32.427 31.700 0.029 0.000 0.823 109 V N 5.557 125.551 119.914 0.132 0.000 2.482 109 V HA 0.364 4.484 4.120 0.000 0.000 0.295 109 V C 0.003 176.161 176.094 0.106 0.000 1.026 109 V CA -0.337 62.026 62.300 0.104 0.000 0.856 109 V CB 1.536 33.416 31.823 0.095 0.000 1.001 109 V HN 0.385 nan 8.190 nan 0.000 0.424 110 I N 5.056 125.664 120.570 0.064 0.000 2.354 110 I HA 0.386 4.556 4.170 0.000 0.000 0.286 110 I C -0.322 175.828 176.117 0.054 0.000 1.007 110 I CA -0.787 60.551 61.300 0.063 0.000 1.167 110 I CB 1.945 39.974 38.000 0.048 0.000 1.320 110 I HN 0.270 nan 8.210 nan 0.000 0.458 111 V N 5.851 125.805 119.914 0.067 0.000 2.304 111 V HA 0.113 4.234 4.120 0.000 0.000 0.262 111 V C 0.583 176.722 176.094 0.075 0.000 1.061 111 V CA -0.415 61.921 62.300 0.059 0.000 0.872 111 V CB 0.629 32.487 31.823 0.059 0.000 1.077 111 V HN 0.857 nan 8.190 nan 0.000 0.480 112 S N 3.299 119.037 115.700 0.064 0.000 2.523 112 S HA 0.410 4.880 4.470 0.000 0.000 0.275 112 S C 0.119 174.774 174.600 0.092 0.000 1.281 112 S CA -0.421 57.825 58.200 0.077 0.000 1.050 112 S CB 1.435 64.666 63.200 0.053 0.000 0.937 112 S HN 0.598 nan 8.310 nan 0.000 0.492 113 S N 3.094 118.880 115.700 0.143 0.000 2.429 113 S HA 0.466 4.936 4.470 0.000 0.000 0.302 113 S C -2.446 172.248 174.600 0.156 0.000 1.115 113 S CA -1.587 56.704 58.200 0.152 0.000 1.095 113 S CB 0.145 63.469 63.200 0.207 0.000 0.987 113 S HN 0.626 nan 8.310 nan 0.000 0.474 114 P HA 0.184 nan 4.420 nan 0.000 0.238 114 P C -0.932 176.433 177.300 0.108 0.000 1.714 114 P CA 0.138 63.292 63.100 0.091 0.000 0.908 114 P CB -0.133 31.601 31.700 0.057 0.000 1.893 115 S N 0.441 116.245 115.700 0.174 0.000 2.557 115 S HA 0.666 5.136 4.470 0.000 0.000 0.291 115 S C -0.464 174.318 174.600 0.304 0.000 1.116 115 S CA -0.398 57.912 58.200 0.184 0.000 0.992 115 S CB 0.979 64.249 63.200 0.116 0.000 1.028 115 S HN 0.191 nan 8.310 nan 0.000 0.484 116 T N 1.358 116.055 114.554 0.238 0.000 2.906 116 T HA 0.723 5.073 4.350 0.000 0.000 0.295 116 T C -1.043 173.787 174.700 0.216 0.000 1.061 116 T CA -0.860 61.415 62.100 0.292 0.000 1.000 116 T CB 1.812 70.822 68.868 0.236 0.000 1.103 116 T HN 0.642 nan 8.240 nan 0.000 0.486 117 K N 0.320 120.852 120.400 0.220 0.000 2.502 117 K HA 0.639 4.959 4.320 0.000 0.000 0.257 117 K C -0.358 176.172 176.600 -0.117 0.000 0.938 117 K CA -0.852 55.483 56.287 0.080 0.000 0.819 117 K CB 2.035 34.603 32.500 0.113 0.000 1.333 117 K HN 0.988 nan 8.250 nan 0.000 0.434 118 G N 3.283 112.009 108.800 -0.123 0.000 2.338 118 G HA2 0.418 4.379 3.960 0.000 0.000 0.298 118 G HA3 0.418 4.379 3.960 0.000 0.000 0.298 118 G C -2.573 172.238 174.900 -0.149 0.000 1.140 118 G CA -1.235 43.730 45.100 -0.225 0.000 0.860 118 G HN 0.333 nan 8.290 nan 0.000 0.470 119 P HA 0.221 nan 4.420 nan 0.000 0.270 119 P C -0.297 176.937 177.300 -0.111 0.000 1.223 119 P CA -0.174 62.885 63.100 -0.069 0.000 0.785 119 P CB 0.985 32.575 31.700 -0.183 0.000 0.923 120 S N 0.589 116.220 115.700 -0.115 0.000 2.667 120 S HA 0.315 4.785 4.470 0.000 0.000 0.304 120 S C -0.390 173.823 174.600 -0.645 0.000 1.135 120 S CA -0.624 57.360 58.200 -0.359 0.000 1.125 120 S CB 0.411 63.459 63.200 -0.253 0.000 0.996 120 S HN 0.095 nan 8.310 nan 0.000 0.474 121 V N 4.717 124.283 119.914 -0.581 0.000 2.461 121 V HA 0.453 4.573 4.120 0.000 0.000 0.275 121 V C -0.717 175.012 176.094 -0.608 0.000 1.047 121 V CA -0.124 61.910 62.300 -0.442 0.000 0.955 121 V CB -0.027 31.654 31.823 -0.237 0.000 0.988 121 V HN 0.685 nan 8.190 nan 0.000 0.471 122 F N 5.320 125.284 119.950 0.024 0.000 2.520 122 F HA 0.572 5.099 4.527 0.000 0.000 0.322 122 F C -2.262 173.559 175.800 0.034 0.000 1.103 122 F CA -2.987 55.028 58.000 0.026 0.000 0.926 122 F CB 1.567 40.583 39.000 0.027 0.000 1.154 122 F HN 0.303 nan 8.300 nan 0.000 0.453 123 P HA 0.202 nan 4.420 nan 0.000 0.271 123 P C -0.980 176.396 177.300 0.126 0.000 1.216 123 P CA -0.055 63.128 63.100 0.138 0.000 0.771 123 P CB 0.600 32.366 31.700 0.109 0.000 0.864 124 L N 2.985 124.272 121.223 0.106 0.000 2.353 124 L HA 0.492 4.832 4.340 0.000 0.000 0.270 124 L C 0.408 177.308 176.870 0.050 0.000 1.003 124 L CA -0.584 54.302 54.840 0.078 0.000 0.862 124 L CB 0.581 42.691 42.059 0.086 0.000 1.221 124 L HN 0.353 nan 8.230 nan 0.000 0.430 125 A N 4.869 127.709 122.820 0.034 0.000 2.406 125 A HA 0.648 4.968 4.320 0.000 0.000 0.243 125 A C -1.936 175.649 177.584 0.002 0.000 1.082 125 A CA -0.651 51.394 52.037 0.015 0.000 0.786 125 A CB -0.504 18.505 19.000 0.015 0.000 1.029 125 A HN 0.542 nan 8.150 nan 0.000 0.495 126 P HA 0.124 nan 4.420 nan 0.000 0.285 126 P C 1.000 178.294 177.300 -0.010 0.000 1.282 126 P CA -0.136 62.951 63.100 -0.021 0.000 0.778 126 P CB 0.314 31.993 31.700 -0.035 0.000 1.222 127 S N -1.315 114.379 115.700 -0.010 0.000 2.380 127 S HA 0.086 4.556 4.470 0.000 0.000 0.168 127 S C 1.539 176.136 174.600 -0.004 0.000 1.296 127 S CA 1.058 59.255 58.200 -0.005 0.000 2.072 127 S CB -0.630 62.567 63.200 -0.005 0.000 0.456 127 S HN 0.460 nan 8.310 nan 0.000 0.388 128 S N -0.666 115.032 115.700 -0.003 0.000 3.039 128 S HA 0.409 4.879 4.470 0.000 0.000 0.251 128 S C -0.111 174.488 174.600 -0.002 0.000 1.064 128 S CA -0.234 57.965 58.200 -0.002 0.000 0.822 128 S CB -0.150 63.049 63.200 -0.001 0.000 0.802 128 S HN 0.555 nan 8.310 nan 0.000 0.519 129 K N 1.471 121.870 120.400 -0.002 0.000 2.443 129 K HA 0.573 4.893 4.320 0.000 0.000 0.252 129 K C -1.591 175.007 176.600 -0.002 0.000 0.933 129 K CA -0.413 55.874 56.287 -0.001 0.000 0.792 129 K CB 1.836 34.336 32.500 -0.000 0.000 1.185 129 K HN 0.387 nan 8.250 nan 0.000 0.425 130 S N 1.070 116.769 115.700 -0.002 0.000 2.564 130 S HA 0.457 4.927 4.470 0.000 0.000 0.274 130 S C -0.707 173.893 174.600 0.000 0.000 1.124 130 S CA -0.719 57.479 58.200 -0.002 0.000 0.869 130 S CB 1.864 65.061 63.200 -0.005 0.000 1.105 130 S HN 0.534 nan 8.310 nan 0.000 0.472 131 T N 0.183 114.738 114.554 0.001 0.000 2.937 131 T HA 0.511 4.861 4.350 0.000 0.000 0.283 131 T C 1.300 176.002 174.700 0.003 0.000 1.012 131 T CA -0.297 61.804 62.100 0.002 0.000 0.997 131 T CB 1.137 70.006 68.868 0.002 0.000 1.136 131 T HN 0.627 nan 8.240 nan 0.000 0.551 132 S N 1.253 116.955 115.700 0.004 0.000 2.370 132 S HA -0.028 4.442 4.470 0.000 0.000 0.226 132 S C 2.171 176.773 174.600 0.004 0.000 1.033 132 S CA 1.490 59.693 58.200 0.004 0.000 1.011 132 S CB -0.797 62.406 63.200 0.005 0.000 0.852 132 S HN 0.886 nan 8.310 nan 0.000 0.457 133 G N 1.109 109.910 108.800 0.003 0.000 2.448 133 G HA2 0.197 4.157 3.960 0.000 0.000 0.219 133 G HA3 0.197 4.157 3.960 0.000 0.000 0.219 133 G C 0.616 175.518 174.900 0.002 0.000 1.127 133 G CA 0.768 45.869 45.100 0.003 0.000 0.766 133 G HN 0.616 nan 8.290 nan 0.000 0.552 134 G N -1.188 107.613 108.800 0.002 0.000 2.568 134 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 134 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 134 G C -0.110 174.789 174.900 -0.001 0.000 1.347 134 G CA 0.418 45.519 45.100 0.001 0.000 1.039 134 G HN 0.602 nan 8.290 nan 0.000 0.523 135 T N -4.392 110.160 114.554 -0.004 0.000 2.654 135 T HA 0.683 5.034 4.350 0.000 0.000 0.289 135 T C -0.719 173.970 174.700 -0.018 0.000 1.062 135 T CA -0.198 61.896 62.100 -0.010 0.000 1.041 135 T CB 1.666 70.526 68.868 -0.012 0.000 1.417 135 T HN 1.528 nan 8.240 nan 0.000 0.510 136 A N 0.516 123.315 122.820 -0.035 0.000 2.763 136 A HA 0.816 5.136 4.320 0.000 0.000 0.325 136 A C 0.321 177.856 177.584 -0.081 0.000 1.209 136 A CA -0.495 51.513 52.037 -0.050 0.000 0.764 136 A CB -0.286 18.683 19.000 -0.053 0.000 1.120 136 A HN 1.380 nan 8.150 nan 0.000 0.463 137 A N 1.792 124.578 122.820 -0.057 0.000 2.425 137 A HA 0.689 5.009 4.320 0.000 0.000 0.242 137 A C 0.021 177.563 177.584 -0.071 0.000 1.077 137 A CA 0.639 52.637 52.037 -0.065 0.000 0.781 137 A CB -0.113 18.880 19.000 -0.013 0.000 1.020 137 A HN 2.034 nan 8.150 nan 0.000 0.494 138 L N -1.903 119.266 121.223 -0.089 0.000 3.119 138 L HA 0.980 5.320 4.340 0.000 0.000 0.283 138 L C 0.096 176.984 176.870 0.031 0.000 1.028 138 L CA 0.104 54.921 54.840 -0.039 0.000 0.975 138 L CB 0.589 42.593 42.059 -0.092 0.000 1.543 138 L HN 1.913 nan 8.230 nan 0.000 0.390 139 G N -1.685 107.222 108.800 0.177 0.000 2.491 139 G HA2 0.382 4.342 3.960 0.000 0.000 0.183 139 G HA3 0.382 4.342 3.960 0.000 0.000 0.183 139 G C -1.500 173.605 174.900 0.343 0.000 1.221 139 G CA 0.052 45.443 45.100 0.485 0.000 0.996 139 G HN 0.971 nan 8.290 nan 0.000 0.474 140 c N -0.484 118.310 118.600 0.322 0.000 2.399 140 c HA 0.803 5.373 4.570 0.000 0.000 0.348 140 c C 0.028 174.211 174.090 0.154 0.000 1.183 140 c CA -0.295 56.120 56.329 0.142 0.000 2.023 140 c CB 1.006 43.509 42.510 -0.013 0.000 2.361 140 c HN 0.752 nan 8.230 nan 0.000 0.521 141 L N 2.730 124.032 121.223 0.132 0.000 2.495 141 L HA 0.430 4.770 4.340 0.000 0.000 0.248 141 L C -0.369 176.594 176.870 0.156 0.000 1.229 141 L CA 0.144 55.081 54.840 0.161 0.000 0.942 141 L CB 0.345 42.522 42.059 0.197 0.000 1.242 141 L HN 0.568 nan 8.230 nan 0.000 0.484 142 V N 3.362 123.339 119.914 0.106 0.000 2.452 142 V HA 0.034 4.155 4.120 0.000 0.000 0.286 142 V C 0.509 176.746 176.094 0.238 0.000 0.995 142 V CA 0.332 62.682 62.300 0.083 0.000 1.116 142 V CB -0.101 31.711 31.823 -0.020 0.000 0.954 142 V HN 0.668 nan 8.190 nan 0.000 0.473 143 K N 4.169 124.720 120.400 0.252 0.000 2.378 143 K HA 0.421 4.741 4.320 0.000 0.000 0.252 143 K C -1.218 175.568 176.600 0.310 0.000 0.931 143 K CA -0.672 55.804 56.287 0.315 0.000 0.794 143 K CB 1.304 34.021 32.500 0.362 0.000 1.181 143 K HN 0.653 nan 8.250 nan 0.000 0.425 144 D N 2.610 123.165 120.400 0.258 0.000 4.353 144 D HA -0.213 4.427 4.640 0.000 0.000 0.242 144 D C -1.336 175.119 176.300 0.259 0.000 1.063 144 D CA 1.607 55.706 54.000 0.166 0.000 1.224 144 D CB -1.030 39.851 40.800 0.134 0.000 0.831 144 D HN 0.589 nan 8.370 nan 0.000 0.405 145 Y N -0.542 119.843 120.300 0.141 0.000 2.725 145 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 145 Y C -1.599 174.535 175.900 0.391 0.000 1.242 145 Y CA -1.671 56.522 58.100 0.156 0.000 1.059 145 Y CB 1.370 39.886 38.460 0.094 0.000 1.306 145 Y HN 0.168 nan 8.280 nan 0.000 0.454 146 F N 1.367 121.544 119.950 0.379 0.000 2.686 146 F HA 0.567 5.095 4.527 0.000 0.000 0.315 146 F C -2.899 173.164 175.800 0.439 0.000 1.088 146 F CA -1.501 56.712 58.000 0.356 0.000 1.034 146 F CB 2.010 41.095 39.000 0.141 0.000 1.280 146 F HN 0.363 nan 8.300 nan 0.000 0.463 147 P HA 0.377 nan 4.420 nan 0.000 0.285 147 P C -1.118 176.091 177.300 -0.152 0.000 1.319 147 P CA 0.411 63.093 63.100 -0.696 0.000 0.786 147 P CB 0.734 31.891 31.700 -0.904 0.000 1.899 148 E N -1.627 118.412 120.200 -0.268 0.000 2.446 148 E HA 0.475 4.825 4.350 0.000 0.000 0.276 148 E C -2.391 174.100 176.600 -0.182 0.000 0.969 148 E CA -1.616 54.663 56.400 -0.201 0.000 0.800 148 E CB 0.681 30.173 29.700 -0.347 0.000 1.341 148 E HN 0.134 nan 8.360 nan 0.000 0.460 149 P HA 0.305 nan 4.420 nan 0.000 0.317 149 P C -1.027 176.201 177.300 -0.120 0.000 1.307 149 P CA -0.636 62.397 63.100 -0.112 0.000 0.749 149 P CB 0.462 32.106 31.700 -0.093 0.000 1.377 150 V N -3.979 115.877 119.914 -0.096 0.000 2.670 150 V HA 0.299 4.419 4.120 0.000 0.000 0.258 150 V C -0.149 175.880 176.094 -0.109 0.000 0.906 150 V CA -0.771 61.444 62.300 -0.142 0.000 0.887 150 V CB -0.398 31.280 31.823 -0.242 0.000 1.059 150 V HN 0.630 nan 8.190 nan 0.000 0.484 151 T N 0.408 114.905 114.554 -0.095 0.000 2.736 151 T HA 0.413 4.764 4.350 0.000 0.000 0.275 151 T C 0.036 174.687 174.700 -0.081 0.000 0.962 151 T CA 0.071 62.129 62.100 -0.070 0.000 1.214 151 T CB 0.489 69.320 68.868 -0.062 0.000 0.904 151 T HN 0.635 nan 8.240 nan 0.000 0.529 152 V N 4.662 124.533 119.914 -0.072 0.000 2.435 152 V HA 0.649 4.769 4.120 0.000 0.000 0.290 152 V C 0.459 176.497 176.094 -0.094 0.000 1.030 152 V CA -0.729 61.503 62.300 -0.114 0.000 0.881 152 V CB 1.582 33.332 31.823 -0.121 0.000 0.983 152 V HN 1.187 nan 8.190 nan 0.000 0.445 153 S N 3.011 118.619 115.700 -0.154 0.000 2.600 153 S HA 0.768 5.239 4.470 0.000 0.000 0.300 153 S C -1.543 172.943 174.600 -0.189 0.000 1.087 153 S CA -0.838 57.316 58.200 -0.075 0.000 0.965 153 S CB 1.622 64.804 63.200 -0.031 0.000 1.089 153 S HN 0.522 nan 8.310 nan 0.000 0.496 154 W N 1.162 122.462 121.300 0.001 0.000 2.475 154 W HA 0.508 5.168 4.660 0.000 0.000 0.317 154 W C 0.096 176.615 176.519 -0.000 0.000 1.046 154 W CA -0.233 57.120 57.345 0.013 0.000 1.215 154 W CB 0.828 30.305 29.460 0.028 0.000 1.335 154 W HN 0.862 nan 8.180 nan 0.000 0.471 155 N N 1.472 120.292 118.700 0.199 0.000 2.708 155 N HA -0.250 4.490 4.740 0.000 0.000 0.251 155 N C 0.089 175.632 175.510 0.055 0.000 1.123 155 N CA 1.770 54.885 53.050 0.108 0.000 0.739 155 N CB -1.775 36.776 38.487 0.108 0.000 1.113 155 N HN 0.463 nan 8.380 nan 0.000 0.561 156 S N -2.334 113.387 115.700 0.035 0.000 3.783 156 S HA -0.045 4.425 4.470 0.000 0.000 0.360 156 S C 1.169 175.783 174.600 0.023 0.000 1.006 156 S CA 1.650 59.858 58.200 0.012 0.000 1.115 156 S CB -1.657 61.542 63.200 -0.001 0.000 0.893 156 S HN 1.679 nan 8.310 nan 0.000 0.475 157 G N -0.623 108.205 108.800 0.046 0.000 2.143 157 G HA2 -0.053 3.907 3.960 0.000 0.000 0.249 157 G HA3 -0.053 3.907 3.960 0.000 0.000 0.249 157 G C 0.422 175.343 174.900 0.035 0.000 0.981 157 G CA 0.547 45.671 45.100 0.039 0.000 0.665 157 G HN 1.881 nan 8.290 nan 0.000 0.528 158 A N -0.574 122.273 122.820 0.046 0.000 2.465 158 A HA 0.749 5.069 4.320 0.000 0.000 0.255 158 A C 0.554 178.157 177.584 0.032 0.000 1.274 158 A CA 0.740 52.794 52.037 0.028 0.000 0.920 158 A CB 0.337 19.347 19.000 0.018 0.000 1.033 158 A HN 1.184 nan 8.150 nan 0.000 0.516 159 L N 0.550 121.810 121.223 0.061 0.000 2.595 159 L HA 0.272 4.612 4.340 0.000 0.000 0.259 159 L C 0.578 177.466 176.870 0.030 0.000 1.033 159 L CA 0.192 55.058 54.840 0.043 0.000 0.901 159 L CB 1.450 43.556 42.059 0.079 0.000 1.151 159 L HN 0.276 nan 8.230 nan 0.000 0.453 160 T N -3.403 111.145 114.554 -0.011 0.000 3.043 160 T HA 0.170 4.520 4.350 0.000 0.000 0.272 160 T C 0.662 175.313 174.700 -0.082 0.000 0.990 160 T CA -0.144 61.935 62.100 -0.034 0.000 0.897 160 T CB 0.244 69.100 68.868 -0.020 0.000 1.111 160 T HN 0.343 nan 8.240 nan 0.000 0.529 161 S N 2.272 117.927 115.700 -0.076 0.000 2.465 161 S HA 0.467 4.938 4.470 0.000 0.000 0.307 161 S C 1.268 175.795 174.600 -0.121 0.000 1.187 161 S CA 0.194 58.345 58.200 -0.082 0.000 1.141 161 S CB -0.523 62.644 63.200 -0.055 0.000 1.108 161 S HN 1.067 nan 8.310 nan 0.000 0.525 162 G N 2.550 111.254 108.800 -0.160 0.000 2.370 162 G HA2 -0.198 3.762 3.960 0.000 0.000 0.295 162 G HA3 -0.198 3.762 3.960 0.000 0.000 0.295 162 G C -0.262 174.459 174.900 -0.298 0.000 1.045 162 G CA -0.347 44.622 45.100 -0.218 0.000 1.199 162 G HN 0.716 nan 8.290 nan 0.000 0.513 163 V N 3.650 123.330 119.914 -0.391 0.000 2.284 163 V HA 0.304 4.424 4.120 0.000 0.000 0.274 163 V C 0.120 176.010 176.094 -0.340 0.000 1.023 163 V CA -1.057 61.060 62.300 -0.305 0.000 0.808 163 V CB 0.896 32.611 31.823 -0.180 0.000 1.035 163 V HN 0.510 nan 8.190 nan 0.000 0.445 164 H N 2.529 121.531 119.070 -0.114 0.000 2.640 164 H HA 0.332 4.889 4.556 0.000 0.000 0.297 164 H C 0.004 175.195 175.328 -0.229 0.000 1.073 164 H CA -0.260 55.665 56.048 -0.205 0.000 1.305 164 H CB 1.414 30.985 29.762 -0.318 0.000 1.404 164 H HN 0.405 nan 8.280 nan 0.000 0.459 165 T N 5.567 120.089 114.554 -0.054 0.000 2.738 165 T HA 0.184 4.534 4.350 0.000 0.000 0.298 165 T C 0.397 175.085 174.700 -0.021 0.000 0.962 165 T CA -0.567 61.556 62.100 0.038 0.000 0.972 165 T CB -0.221 68.707 68.868 0.101 0.000 0.928 165 T HN 0.212 nan 8.240 nan 0.000 0.474 166 F N 4.521 124.546 119.950 0.126 0.000 2.538 166 F HA 0.278 4.805 4.527 0.000 0.000 0.371 166 F C -1.547 174.311 175.800 0.096 0.000 1.087 166 F CA -2.097 55.965 58.000 0.103 0.000 1.250 166 F CB -0.191 38.870 39.000 0.101 0.000 1.110 166 F HN 0.353 nan 8.300 nan 0.000 0.570 167 P HA 0.107 nan 4.420 nan 0.000 0.270 167 P C -0.674 176.735 177.300 0.183 0.000 1.223 167 P CA -0.375 62.820 63.100 0.159 0.000 0.785 167 P CB 0.444 32.214 31.700 0.117 0.000 0.923 168 A N 1.578 124.483 122.820 0.143 0.000 2.547 168 A HA 0.249 4.569 4.320 0.000 0.000 0.233 168 A C -0.232 177.460 177.584 0.179 0.000 1.067 168 A CA 0.399 52.539 52.037 0.171 0.000 0.763 168 A CB -0.332 18.698 19.000 0.051 0.000 1.007 168 A HN 0.359 nan 8.150 nan 0.000 0.506 169 V N 3.720 123.764 119.914 0.217 0.000 2.462 169 V HA 0.230 4.350 4.120 0.000 0.000 0.288 169 V C -0.345 175.858 176.094 0.181 0.000 1.020 169 V CA -0.551 61.856 62.300 0.178 0.000 0.857 169 V CB 1.112 33.011 31.823 0.127 0.000 1.013 169 V HN 0.874 nan 8.190 nan 0.000 0.431 170 L N 5.219 126.560 121.223 0.196 0.000 2.456 170 L HA 0.308 4.648 4.340 0.000 0.000 0.272 170 L C 0.437 177.310 176.870 0.005 0.000 1.189 170 L CA 1.178 56.058 54.840 0.066 0.000 0.846 170 L CB 0.643 42.734 42.059 0.054 0.000 1.111 170 L HN 0.757 nan 8.230 nan 0.000 0.475 171 Q N 1.807 121.573 119.800 -0.057 0.000 3.067 171 Q HA 0.400 4.740 4.340 0.000 0.000 0.200 171 Q C 0.980 176.949 176.000 -0.051 0.000 1.068 171 Q CA -0.360 55.422 55.803 -0.036 0.000 0.800 171 Q CB 0.948 29.670 28.738 -0.026 0.000 2.832 171 Q HN 0.753 nan 8.270 nan 0.000 0.405 172 S N 0.640 116.315 115.700 -0.042 0.000 2.327 172 S HA -0.123 4.347 4.470 0.000 0.000 0.213 172 S C 1.971 176.536 174.600 -0.059 0.000 1.032 172 S CA 1.307 59.482 58.200 -0.041 0.000 0.960 172 S CB -0.389 62.794 63.200 -0.028 0.000 0.900 172 S HN 0.674 nan 8.310 nan 0.000 0.469 173 S N 1.011 116.673 115.700 -0.063 0.000 2.440 173 S HA 0.128 4.598 4.470 0.000 0.000 0.238 173 S C 1.423 175.953 174.600 -0.116 0.000 1.010 173 S CA 1.040 59.195 58.200 -0.076 0.000 0.972 173 S CB -0.572 62.589 63.200 -0.064 0.000 0.774 173 S HN 1.048 nan 8.310 nan 0.000 0.501 174 G N 0.258 108.970 108.800 -0.146 0.000 2.186 174 G HA2 -0.063 3.897 3.960 0.000 0.000 0.130 174 G HA3 -0.063 3.897 3.960 0.000 0.000 0.130 174 G C -0.488 174.231 174.900 -0.301 0.000 1.031 174 G CA -0.218 44.753 45.100 -0.215 0.000 0.697 174 G HN 0.499 nan 8.290 nan 0.000 0.494 175 L N 0.007 121.066 121.223 -0.273 0.000 2.410 175 L HA 0.593 4.933 4.340 0.000 0.000 0.270 175 L C 0.366 177.026 176.870 -0.350 0.000 0.983 175 L CA -1.558 53.108 54.840 -0.291 0.000 0.822 175 L CB 1.330 43.308 42.059 -0.134 0.000 1.285 175 L HN 0.114 nan 8.230 nan 0.000 0.409 176 Y N 0.824 120.944 120.300 -0.300 0.000 2.335 176 Y HA 0.334 4.884 4.550 0.000 0.000 0.348 176 Y C 0.901 176.548 175.900 -0.421 0.000 1.280 176 Y CA 0.027 57.884 58.100 -0.405 0.000 1.504 176 Y CB 0.706 38.840 38.460 -0.544 0.000 1.366 176 Y HN 0.503 nan 8.280 nan 0.000 0.621 177 S N 1.489 117.268 115.700 0.132 0.000 2.481 177 S HA 0.500 4.971 4.470 0.000 0.000 0.262 177 S C -1.543 173.249 174.600 0.320 0.000 1.061 177 S CA -0.850 57.546 58.200 0.327 0.000 1.039 177 S CB -0.584 62.730 63.200 0.190 0.000 1.170 177 S HN 0.595 nan 8.310 nan 0.000 0.437 178 L N 2.125 123.587 121.223 0.399 0.000 2.299 178 L HA 1.056 5.396 4.340 0.000 0.000 0.268 178 L C -0.107 176.898 176.870 0.225 0.000 1.012 178 L CA -0.609 54.399 54.840 0.279 0.000 0.816 178 L CB 1.105 43.333 42.059 0.282 0.000 1.355 178 L HN 0.394 nan 8.230 nan 0.000 0.457 179 S N -0.893 114.960 115.700 0.254 0.000 2.541 179 S HA 0.696 5.167 4.470 0.000 0.000 0.271 179 S C -1.165 173.698 174.600 0.439 0.000 1.133 179 S CA -0.655 57.702 58.200 0.262 0.000 0.876 179 S CB 1.643 64.919 63.200 0.126 0.000 1.105 179 S HN 0.848 nan 8.310 nan 0.000 0.470 180 S N 1.727 117.668 115.700 0.402 0.000 2.561 180 S HA 0.795 5.265 4.470 0.000 0.000 0.303 180 S C -0.568 174.323 174.600 0.487 0.000 1.110 180 S CA -0.552 57.933 58.200 0.475 0.000 1.034 180 S CB 0.478 63.987 63.200 0.516 0.000 1.010 180 S HN 0.822 nan 8.310 nan 0.000 0.482 181 V N 2.318 122.437 119.914 0.343 0.000 3.158 181 V HA 1.024 5.144 4.120 0.000 0.000 0.315 181 V C -0.564 175.487 176.094 -0.073 0.000 1.148 181 V CA -0.755 61.645 62.300 0.166 0.000 1.042 181 V CB 1.525 33.492 31.823 0.240 0.000 1.101 181 V HN 0.799 nan 8.190 nan 0.000 0.448 182 V N 1.193 121.002 119.914 -0.175 0.000 2.924 182 V HA 0.693 4.813 4.120 0.000 0.000 0.300 182 V C -0.400 175.605 176.094 -0.148 0.000 1.227 182 V CA 0.522 62.677 62.300 -0.242 0.000 0.954 182 V CB 2.512 34.028 31.823 -0.512 0.000 1.055 182 V HN 1.524 nan 8.190 nan 0.000 0.429 183 T N 3.820 118.326 114.554 -0.081 0.000 2.801 183 T HA 0.727 5.077 4.350 0.000 0.000 0.306 183 T C -0.420 174.255 174.700 -0.040 0.000 1.020 183 T CA -0.224 61.848 62.100 -0.047 0.000 0.948 183 T CB 0.767 69.632 68.868 -0.006 0.000 0.962 183 T HN 1.505 nan 8.240 nan 0.000 0.465 184 V N 0.288 120.181 119.914 -0.035 0.000 2.864 184 V HA 0.762 4.883 4.120 0.000 0.000 0.314 184 V C -3.013 173.091 176.094 0.018 0.000 1.073 184 V CA -3.495 58.812 62.300 0.013 0.000 0.956 184 V CB 1.417 33.299 31.823 0.098 0.000 1.023 184 V HN 0.473 nan 8.190 nan 0.000 0.435 185 P HA 0.050 nan 4.420 nan 0.000 0.258 185 P C 1.032 178.352 177.300 0.033 0.000 1.172 185 P CA 0.809 63.924 63.100 0.025 0.000 0.762 185 P CB 0.571 32.287 31.700 0.026 0.000 0.764 186 S N 1.435 117.144 115.700 0.015 0.000 2.547 186 S HA -0.129 4.341 4.470 0.000 0.000 0.235 186 S C 1.616 176.231 174.600 0.024 0.000 0.980 186 S CA 0.995 59.202 58.200 0.012 0.000 0.941 186 S CB -0.910 62.289 63.200 -0.001 0.000 0.763 186 S HN 0.475 nan 8.310 nan 0.000 0.532 187 S N 1.540 117.256 115.700 0.027 0.000 2.515 187 S HA 0.033 4.503 4.470 0.000 0.000 0.231 187 S C 1.066 175.689 174.600 0.039 0.000 0.987 187 S CA 0.340 58.556 58.200 0.027 0.000 0.936 187 S CB -0.537 62.675 63.200 0.020 0.000 0.766 187 S HN 0.733 nan 8.310 nan 0.000 0.528 188 S N 0.326 116.061 115.700 0.058 0.000 2.204 188 S HA 0.531 5.001 4.470 0.000 0.000 0.178 188 S C 0.267 174.956 174.600 0.149 0.000 1.493 188 S CA -0.777 57.469 58.200 0.078 0.000 1.266 188 S CB -0.088 63.147 63.200 0.059 0.000 1.232 188 S HN 0.368 nan 8.310 nan 0.000 0.406 189 L N 0.381 121.684 121.223 0.134 0.000 2.556 189 L HA 0.401 4.741 4.340 0.000 0.000 0.226 189 L C 1.947 178.932 176.870 0.192 0.000 1.089 189 L CA 0.522 55.474 54.840 0.186 0.000 0.864 189 L CB 0.097 42.190 42.059 0.055 0.000 1.067 189 L HN 0.688 nan 8.230 nan 0.000 0.477 190 G N -0.963 107.908 108.800 0.119 0.000 3.453 190 G HA2 0.056 4.016 3.960 0.000 0.000 0.263 190 G HA3 0.056 4.016 3.960 0.000 0.000 0.263 190 G C 1.147 176.089 174.900 0.071 0.000 1.060 190 G CA 0.785 45.940 45.100 0.092 0.000 0.793 190 G HN 0.315 nan 8.290 nan 0.000 0.532 191 T N -3.909 110.687 114.554 0.069 0.000 3.028 191 T HA 0.219 4.569 4.350 0.000 0.000 0.250 191 T C 0.985 175.681 174.700 -0.006 0.000 0.979 191 T CA -0.139 61.978 62.100 0.029 0.000 1.004 191 T CB 0.368 69.248 68.868 0.021 0.000 1.120 191 T HN 0.014 nan 8.240 nan 0.000 0.482 192 Q N 2.587 122.372 119.800 -0.025 0.000 2.308 192 Q HA 0.472 4.812 4.340 0.000 0.000 0.207 192 Q C -0.020 175.802 176.000 -0.298 0.000 1.035 192 Q CA 0.171 55.861 55.803 -0.189 0.000 1.008 192 Q CB 0.592 29.152 28.738 -0.297 0.000 1.168 192 Q HN 0.623 nan 8.270 nan 0.000 0.565 193 T N -1.745 112.517 114.554 -0.486 0.000 2.824 193 T HA 0.644 4.995 4.350 0.000 0.000 0.282 193 T C -1.001 173.388 174.700 -0.518 0.000 0.993 193 T CA -0.648 61.248 62.100 -0.340 0.000 0.967 193 T CB 0.379 69.165 68.868 -0.137 0.000 0.960 193 T HN 0.360 nan 8.240 nan 0.000 0.441 194 Y N 2.681 123.060 120.300 0.132 0.000 2.594 194 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 194 Y C -0.348 175.714 175.900 0.270 0.000 1.019 194 Y CA -1.259 56.991 58.100 0.249 0.000 1.306 194 Y CB 0.897 39.492 38.460 0.226 0.000 1.094 194 Y HN 0.609 nan 8.280 nan 0.000 0.534 195 I N 3.523 124.288 120.570 0.325 0.000 2.468 195 I HA 0.305 4.475 4.170 0.000 0.000 0.284 195 I C -0.542 175.531 176.117 -0.074 0.000 1.038 195 I CA -0.871 60.494 61.300 0.109 0.000 1.083 195 I CB 1.213 39.241 38.000 0.047 0.000 1.223 195 I HN 0.585 nan 8.210 nan 0.000 0.443 196 c N 2.782 121.114 118.600 -0.447 0.000 2.347 196 c HA 0.465 5.035 4.570 0.000 0.000 0.353 196 c C 0.506 174.329 174.090 -0.444 0.000 1.273 196 c CA -0.818 55.011 56.329 -0.833 0.000 1.861 196 c CB -0.098 41.372 42.510 -1.734 0.000 2.420 196 c HN 0.649 nan 8.230 nan 0.000 0.542 197 N N 2.447 120.951 118.700 -0.326 0.000 3.245 197 N HA 0.178 4.918 4.740 0.000 0.000 0.296 197 N C -0.038 175.349 175.510 -0.205 0.000 1.254 197 N CA -0.091 52.837 53.050 -0.204 0.000 1.190 197 N CB 0.344 38.754 38.487 -0.129 0.000 1.460 197 N HN 0.699 nan 8.380 nan 0.000 0.538 198 V N 1.506 121.282 119.914 -0.231 0.000 2.416 198 V HA -0.046 4.074 4.120 0.000 0.000 0.260 198 V C 0.874 176.888 176.094 -0.132 0.000 1.018 198 V CA -0.122 62.061 62.300 -0.195 0.000 1.120 198 V CB -0.820 30.881 31.823 -0.203 0.000 1.081 198 V HN 0.503 nan 8.190 nan 0.000 0.474 199 N N 3.657 122.292 118.700 -0.109 0.000 2.419 199 N HA 0.152 4.892 4.740 0.000 0.000 0.277 199 N C -0.251 175.234 175.510 -0.043 0.000 1.006 199 N CA -0.678 52.332 53.050 -0.066 0.000 0.923 199 N CB 0.614 39.061 38.487 -0.067 0.000 1.140 199 N HN 0.740 nan 8.380 nan 0.000 0.488 200 H N 4.809 123.818 119.070 -0.102 0.000 2.638 200 H HA 0.112 4.668 4.556 0.000 0.000 0.242 200 H C 0.499 175.798 175.328 -0.049 0.000 1.610 200 H CA -0.419 55.576 56.048 -0.087 0.000 1.275 200 H CB 0.572 30.291 29.762 -0.073 0.000 1.583 200 H HN 0.584 nan 8.280 nan 0.000 0.556 201 K N 2.383 122.661 120.400 -0.202 0.000 2.113 201 K HA -0.089 4.231 4.320 0.000 0.000 0.208 201 K C -0.938 175.556 176.600 -0.176 0.000 1.047 201 K CA 0.663 56.860 56.287 -0.151 0.000 0.928 201 K CB -0.929 31.494 32.500 -0.128 0.000 0.716 201 K HN 0.526 nan 8.250 nan 0.000 0.446 202 P HA -0.105 nan 4.420 nan 0.000 0.221 202 P C 0.374 177.661 177.300 -0.021 0.000 1.141 202 P CA 1.428 64.390 63.100 -0.230 0.000 0.794 202 P CB 0.073 31.536 31.700 -0.396 0.000 0.764 203 S N -4.757 110.993 115.700 0.083 0.000 3.041 203 S HA 0.133 4.604 4.470 0.000 0.000 0.244 203 S C -0.118 174.562 174.600 0.134 0.000 0.837 203 S CA -0.631 57.664 58.200 0.160 0.000 1.206 203 S CB -1.253 62.093 63.200 0.243 0.000 1.218 203 S HN -0.100 nan 8.310 nan 0.000 0.591 204 N N 1.747 120.498 118.700 0.086 0.000 2.629 204 N HA -0.119 4.622 4.740 0.000 0.000 0.278 204 N C -0.985 174.563 175.510 0.063 0.000 1.102 204 N CA 1.462 54.543 53.050 0.053 0.000 0.759 204 N CB -1.346 37.156 38.487 0.025 0.000 0.911 204 N HN 0.631 nan 8.380 nan 0.000 0.553 205 T N 1.394 116.003 114.554 0.091 0.000 3.390 205 T HA 0.140 4.490 4.350 0.000 0.000 0.351 205 T C 0.297 175.001 174.700 0.006 0.000 1.759 205 T CA -0.711 61.412 62.100 0.039 0.000 1.561 205 T CB 0.702 69.575 68.868 0.008 0.000 1.011 205 T HN -0.035 nan 8.240 nan 0.000 0.689 206 K N 2.173 122.567 120.400 -0.010 0.000 2.436 206 K HA 0.236 4.556 4.320 0.000 0.000 0.282 206 K C -0.286 176.283 176.600 -0.052 0.000 1.044 206 K CA -0.017 56.250 56.287 -0.033 0.000 1.028 206 K CB 0.818 33.299 32.500 -0.032 0.000 0.919 206 K HN 0.246 nan 8.250 nan 0.000 0.474 207 V N 4.534 124.403 119.914 -0.075 0.000 2.516 207 V HA 0.057 4.177 4.120 0.000 0.000 0.271 207 V C -0.434 175.595 176.094 -0.109 0.000 0.992 207 V CA -1.078 61.166 62.300 -0.093 0.000 0.857 207 V CB 1.353 33.107 31.823 -0.116 0.000 1.047 207 V HN 0.600 nan 8.190 nan 0.000 0.455 208 D N 3.216 123.562 120.400 -0.090 0.000 2.344 208 D HA 0.565 5.206 4.640 0.000 0.000 0.244 208 D C -0.007 176.242 176.300 -0.085 0.000 1.134 208 D CA -0.166 53.777 54.000 -0.095 0.000 0.930 208 D CB 1.899 42.658 40.800 -0.068 0.000 1.175 208 D HN 0.404 nan 8.370 nan 0.000 0.437 209 K N 0.365 120.715 120.400 -0.083 0.000 2.525 209 K HA 0.282 4.602 4.320 0.000 0.000 0.254 209 K C -1.506 175.095 176.600 0.002 0.000 0.934 209 K CA -0.586 55.672 56.287 -0.049 0.000 0.802 209 K CB 1.350 33.808 32.500 -0.069 0.000 1.295 209 K HN 0.063 nan 8.250 nan 0.000 0.433 210 K N 2.652 123.072 120.400 0.033 0.000 2.300 210 K HA 0.482 4.802 4.320 0.000 0.000 0.264 210 K C -0.854 175.802 176.600 0.093 0.000 1.083 210 K CA -0.540 55.794 56.287 0.077 0.000 0.958 210 K CB 1.351 33.891 32.500 0.067 0.000 1.318 210 K HN 0.622 nan 8.250 nan 0.000 0.448 211 A N 4.428 127.327 122.820 0.131 0.000 3.056 211 A HA 0.098 4.418 4.320 0.000 0.000 0.274 211 A C -0.334 177.304 177.584 0.089 0.000 1.661 211 A CA -0.279 51.829 52.037 0.117 0.000 1.363 211 A CB -0.220 18.873 19.000 0.156 0.000 1.139 211 A HN 0.664 nan 8.150 nan 0.000 0.598 212 E N 1.948 122.195 120.200 0.078 0.000 2.216 212 E HA 0.379 4.729 4.350 0.000 0.000 0.279 212 E C -2.206 174.418 176.600 0.039 0.000 0.997 212 E CA -1.805 54.633 56.400 0.062 0.000 0.817 212 E CB 0.867 30.611 29.700 0.074 0.000 1.096 212 E HN 0.416 nan 8.360 nan 0.000 0.393 213 P HA -0.044 nan 4.420 nan 0.000 0.272 213 P C -0.687 176.626 177.300 0.021 0.000 1.248 213 P CA -0.222 62.886 63.100 0.013 0.000 0.799 213 P CB 0.455 32.157 31.700 0.002 0.000 0.997 214 K N 0.565 120.976 120.400 0.017 0.000 2.472 214 K HA 0.058 4.378 4.320 0.000 0.000 0.280 214 K C 0.463 177.075 176.600 0.019 0.000 1.028 214 K CA 0.570 56.868 56.287 0.018 0.000 1.045 214 K CB -0.331 32.177 32.500 0.014 0.000 0.902 214 K HN 0.287 nan 8.250 nan 0.000 0.478 215 S N 1.907 117.619 115.700 0.021 0.000 2.768 215 S HA 0.024 4.494 4.470 0.000 0.000 0.246 215 S C 0.660 175.270 174.600 0.017 0.000 1.006 215 S CA -0.519 57.694 58.200 0.021 0.000 1.075 215 S CB -0.479 62.735 63.200 0.023 0.000 0.786 215 S HN 0.520 nan 8.310 nan 0.000 0.468 216 C N 0.000 119.309 119.300 0.014 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568