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 3bdr_1_A DATA FIRST_RESID 4 DATA SEQUENCE GXDIRDFFAQ SAGRWFSQRT SHHLAFKQTE SGKSQLTIEL LSVDDPAVIA DATA SEQUENCE LCQQYDXDPA WAVCGARVSW DGTXXXXXXX HEGSTVLVPI XDQGSRXEGK DATA SEQUENCE LLREXXXXXX XXXXGRFSXG SDGALTLITE YETIYSEERL WFASPNLRLR DATA SEQUENCE TSILKRFGGF SXASFCSEIR LGV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.955 174.900 0.092 0.000 0.946 4 G CA 0.000 45.149 45.100 0.081 0.000 0.502 7 I N -0.546 120.112 120.570 0.147 0.000 2.142 7 I HA -0.076 4.094 4.170 0.000 0.000 0.240 7 I C 2.595 178.806 176.117 0.158 0.000 1.078 7 I CA 1.033 62.406 61.300 0.121 0.000 1.343 7 I CB -0.908 36.988 38.000 -0.173 0.000 1.046 7 I HN 0.485 nan 8.210 nan 0.000 0.405 8 R N 0.982 121.484 120.500 0.004 0.000 2.119 8 R HA -0.237 4.103 4.340 0.000 0.000 0.246 8 R C 1.795 178.180 176.300 0.141 0.000 1.146 8 R CA 2.351 58.449 56.100 -0.003 0.000 0.962 8 R CB -0.583 29.703 30.300 -0.023 0.000 0.863 8 R HN 0.423 nan 8.270 nan 0.000 0.442 9 D N -0.429 120.062 120.400 0.152 0.000 2.117 9 D HA -0.168 4.472 4.640 0.000 0.000 0.197 9 D C 1.660 178.074 176.300 0.191 0.000 0.987 9 D CA 1.015 55.098 54.000 0.138 0.000 0.829 9 D CB -0.519 40.350 40.800 0.114 0.000 0.961 9 D HN 0.214 nan 8.370 nan 0.000 0.460 10 F N 0.120 120.184 119.950 0.191 0.000 2.134 10 F HA -0.182 4.345 4.527 0.000 0.000 0.299 10 F C 2.049 178.040 175.800 0.319 0.000 1.097 10 F CA 1.082 59.250 58.000 0.280 0.000 1.264 10 F CB -0.085 39.087 39.000 0.288 0.000 1.001 10 F HN -0.179 nan 8.300 nan 0.000 0.479 11 F N 0.184 120.310 119.950 0.294 0.000 2.146 11 F HA -0.094 4.433 4.527 0.000 0.000 0.298 11 F C 2.526 178.397 175.800 0.117 0.000 1.096 11 F CA 1.213 59.329 58.000 0.193 0.000 1.275 11 F CB -1.313 37.749 39.000 0.104 0.000 1.008 11 F HN 0.010 nan 8.300 nan 0.000 0.480 12 A N -0.600 122.386 122.820 0.278 0.000 1.883 12 A HA -0.296 4.024 4.320 0.000 0.000 0.217 12 A C 2.091 179.726 177.584 0.085 0.000 1.186 12 A CA 1.933 54.058 52.037 0.147 0.000 0.624 12 A CB -0.985 18.068 19.000 0.088 0.000 0.822 12 A HN 0.370 nan 8.150 nan 0.000 0.444 13 Q N 0.361 120.157 119.800 -0.007 0.000 2.135 13 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 13 Q C 2.103 178.167 176.000 0.107 0.000 0.981 13 Q CA 2.217 57.918 55.803 -0.170 0.000 0.856 13 Q CB -0.460 27.886 28.738 -0.652 0.000 0.902 13 Q HN 0.598 nan 8.270 nan 0.000 0.425 14 S N 0.251 116.091 115.700 0.233 0.000 2.453 14 S HA 0.151 4.621 4.470 0.000 0.000 0.231 14 S C 0.743 175.614 174.600 0.452 0.000 1.005 14 S CA 0.255 58.650 58.200 0.324 0.000 0.949 14 S CB -0.468 62.748 63.200 0.027 0.000 0.774 14 S HN 0.590 nan 8.310 nan 0.000 0.510 15 A N 1.282 124.279 122.820 0.296 0.000 2.555 15 A HA 0.495 4.815 4.320 0.000 0.000 0.233 15 A C 1.026 178.774 177.584 0.273 0.000 1.060 15 A CA 0.720 52.908 52.037 0.251 0.000 0.759 15 A CB -0.684 18.405 19.000 0.148 0.000 0.995 15 A HN 0.942 nan 8.150 nan 0.000 0.506 16 G N 1.086 110.002 108.800 0.193 0.000 2.353 16 G HA2 0.188 4.148 3.960 0.000 0.000 0.615 16 G HA3 0.188 4.148 3.960 0.000 0.000 0.615 16 G C -0.762 174.119 174.900 -0.031 0.000 1.280 16 G CA -0.660 44.427 45.100 -0.022 0.000 1.000 16 G HN 0.914 nan 8.290 nan 0.000 0.516 17 R N -0.853 119.499 120.500 -0.247 0.000 2.407 17 R HA 0.663 5.003 4.340 0.000 0.000 0.303 17 R C -1.063 175.071 176.300 -0.277 0.000 0.981 17 R CA -0.394 55.648 56.100 -0.098 0.000 0.905 17 R CB 1.273 31.541 30.300 -0.053 0.000 1.099 17 R HN 0.508 nan 8.270 nan 0.000 0.459 18 W N 2.596 123.920 121.300 0.040 0.000 2.950 18 W HA 0.350 5.010 4.660 0.000 0.000 0.340 18 W C -0.916 175.653 176.519 0.084 0.000 1.139 18 W CA -0.794 56.578 57.345 0.045 0.000 1.188 18 W CB 0.780 30.233 29.460 -0.013 0.000 1.426 18 W HN 0.315 nan 8.180 nan 0.000 0.531 19 F N 2.445 122.522 119.950 0.213 0.000 2.410 19 F HA 0.652 5.179 4.527 0.000 0.000 0.349 19 F C -0.110 175.748 175.800 0.096 0.000 1.117 19 F CA -0.624 57.446 58.000 0.116 0.000 1.104 19 F CB 1.094 40.135 39.000 0.068 0.000 1.122 19 F HN 0.117 nan 8.300 nan 0.000 0.483 20 S N 4.753 120.034 115.700 -0.698 0.000 2.454 20 S HA 0.419 4.889 4.470 0.000 0.000 0.306 20 S C -1.060 173.075 174.600 -0.775 0.000 1.100 20 S CA -0.529 57.319 58.200 -0.587 0.000 1.087 20 S CB 0.994 63.994 63.200 -0.332 0.000 1.019 20 S HN 0.758 nan 8.310 nan 0.000 0.480 21 Q N 3.749 123.226 119.800 -0.539 0.000 2.348 21 Q HA 0.455 4.795 4.340 0.000 0.000 0.265 21 Q C -0.748 175.109 176.000 -0.237 0.000 0.998 21 Q CA -0.443 55.154 55.803 -0.342 0.000 0.831 21 Q CB 0.941 29.587 28.738 -0.153 0.000 1.251 21 Q HN 0.649 nan 8.270 nan 0.000 0.456 22 R N 2.760 123.160 120.500 -0.167 0.000 2.514 22 R HA 0.691 5.031 4.340 0.000 0.000 0.301 22 R C -1.153 175.129 176.300 -0.030 0.000 0.962 22 R CA -0.313 55.712 56.100 -0.126 0.000 0.882 22 R CB 1.596 31.816 30.300 -0.133 0.000 1.143 22 R HN 0.728 nan 8.270 nan 0.000 0.452 23 T N 1.767 116.332 114.554 0.018 0.000 2.881 23 T HA 0.387 4.737 4.350 0.000 0.000 0.290 23 T C -1.157 173.594 174.700 0.084 0.000 1.000 23 T CA -0.472 61.686 62.100 0.096 0.000 0.978 23 T CB 1.766 70.748 68.868 0.190 0.000 0.997 23 T HN 0.473 nan 8.240 nan 0.000 0.443 24 S N 1.897 117.646 115.700 0.082 0.000 2.521 24 S HA 0.474 4.944 4.470 0.000 0.000 0.295 24 S C -1.031 173.596 174.600 0.044 0.000 1.098 24 S CA -0.809 57.380 58.200 -0.019 0.000 0.999 24 S CB 0.890 64.002 63.200 -0.147 0.000 1.034 24 S HN 0.684 nan 8.310 nan 0.000 0.483 25 H N 1.474 120.413 119.070 -0.219 0.000 2.476 25 H HA 0.287 4.843 4.556 0.000 0.000 0.328 25 H C -0.843 174.336 175.328 -0.248 0.000 1.073 25 H CA -0.608 55.345 56.048 -0.157 0.000 1.229 25 H CB 0.905 30.637 29.762 -0.050 0.000 1.432 25 H HN 0.611 nan 8.280 nan 0.000 0.477 26 H N 4.187 123.377 119.070 0.200 0.000 2.818 26 H HA 0.052 4.608 4.556 0.000 0.000 0.269 26 H C 1.154 176.635 175.328 0.255 0.000 1.277 26 H CA -0.429 55.753 56.048 0.222 0.000 1.290 26 H CB 0.661 30.539 29.762 0.192 0.000 1.479 26 H HN 0.534 nan 8.280 nan 0.000 0.507 27 L N 1.285 122.671 121.223 0.270 0.000 1.965 27 L HA -0.344 3.997 4.340 0.000 0.000 0.226 27 L C 2.612 179.574 176.870 0.153 0.000 1.083 27 L CA 1.712 56.666 54.840 0.191 0.000 0.790 27 L CB -0.852 41.305 42.059 0.164 0.000 0.898 27 L HN 0.650 nan 8.230 nan 0.000 0.439 28 A N 0.102 122.988 122.820 0.110 0.000 1.927 28 A HA -0.221 4.099 4.320 0.000 0.000 0.220 28 A C 1.818 179.253 177.584 -0.249 0.000 1.185 28 A CA 2.186 54.133 52.037 -0.150 0.000 0.639 28 A CB -0.972 17.792 19.000 -0.392 0.000 0.820 28 A HN 0.461 nan 8.150 nan 0.000 0.451 29 F N 0.334 120.334 119.950 0.083 0.000 2.732 29 F HA 0.173 4.700 4.527 0.000 0.000 0.303 29 F C 1.118 176.952 175.800 0.056 0.000 1.110 29 F CA 0.323 58.357 58.000 0.057 0.000 1.355 29 F CB -0.061 38.964 39.000 0.042 0.000 1.081 29 F HN 0.350 nan 8.300 nan 0.000 0.565 30 K N 0.636 121.165 120.400 0.215 0.000 3.177 30 K HA -0.315 4.005 4.320 0.000 0.000 0.266 30 K C -0.447 176.229 176.600 0.127 0.000 0.937 30 K CA 0.715 57.081 56.287 0.132 0.000 0.702 30 K CB -2.058 30.485 32.500 0.070 0.000 1.365 30 K HN 0.516 nan 8.250 nan 0.000 0.466 31 Q N -0.405 119.510 119.800 0.192 0.000 2.699 31 Q HA 0.596 4.937 4.340 0.000 0.000 0.240 31 Q C -0.565 175.508 176.000 0.121 0.000 1.033 31 Q CA -0.566 55.328 55.803 0.152 0.000 0.938 31 Q CB 1.917 30.758 28.738 0.171 0.000 1.312 31 Q HN 0.429 nan 8.270 nan 0.000 0.507 32 T N 0.084 114.713 114.554 0.125 0.000 3.393 32 T HA 0.266 4.616 4.350 0.000 0.000 0.359 32 T C -2.300 172.463 174.700 0.106 0.000 1.380 32 T CA -0.721 61.420 62.100 0.068 0.000 1.132 32 T CB 0.948 69.758 68.868 -0.097 0.000 1.284 32 T HN 0.652 nan 8.240 nan 0.000 0.477 33 E N 2.844 123.121 120.200 0.128 0.000 2.272 33 E HA 0.788 5.138 4.350 0.000 0.000 0.269 33 E C -1.091 175.558 176.600 0.080 0.000 0.877 33 E CA -1.021 55.444 56.400 0.109 0.000 0.755 33 E CB 2.089 31.879 29.700 0.151 0.000 1.192 33 E HN 0.409 nan 8.360 nan 0.000 0.422 34 S N 0.988 116.725 115.700 0.062 0.000 2.638 34 S HA 0.943 5.413 4.470 0.000 0.000 0.302 34 S C -0.453 174.169 174.600 0.036 0.000 1.096 34 S CA -0.618 57.613 58.200 0.051 0.000 0.953 34 S CB 1.877 65.114 63.200 0.061 0.000 1.107 34 S HN 0.781 nan 8.310 nan 0.000 0.503 35 G N 1.027 109.836 108.800 0.015 0.000 2.768 35 G HA2 0.489 4.450 3.960 0.000 0.000 0.297 35 G HA3 0.489 4.450 3.960 0.000 0.000 0.297 35 G C -1.666 173.219 174.900 -0.025 0.000 1.430 35 G CA -0.847 44.260 45.100 0.012 0.000 1.030 35 G HN 0.489 nan 8.290 nan 0.000 0.553 36 K N 0.261 120.664 120.400 0.006 0.000 2.090 36 K HA 0.803 5.123 4.320 0.000 0.000 0.250 36 K C -0.043 176.525 176.600 -0.053 0.000 1.004 36 K CA -0.629 55.625 56.287 -0.055 0.000 0.919 36 K CB 1.774 34.375 32.500 0.168 0.000 1.045 36 K HN 0.580 nan 8.250 nan 0.000 0.471 37 S N 0.314 115.918 115.700 -0.160 0.000 2.578 37 S HA 0.168 4.639 4.470 0.000 0.000 0.272 37 S C -1.958 172.634 174.600 -0.013 0.000 1.145 37 S CA -0.932 57.252 58.200 -0.026 0.000 0.835 37 S CB 1.345 64.535 63.200 -0.017 0.000 1.104 37 S HN 0.412 nan 8.310 nan 0.000 0.458 38 Q N 1.246 121.109 119.800 0.106 0.000 2.266 38 Q HA 0.691 5.031 4.340 0.000 0.000 0.261 38 Q C -1.287 174.809 176.000 0.159 0.000 0.985 38 Q CA -0.569 55.321 55.803 0.145 0.000 0.873 38 Q CB 1.908 30.735 28.738 0.148 0.000 1.306 38 Q HN 0.668 nan 8.270 nan 0.000 0.447 39 L N 0.534 121.868 121.223 0.185 0.000 2.431 39 L HA 0.521 4.862 4.340 0.000 0.000 0.266 39 L C -1.021 175.999 176.870 0.250 0.000 0.978 39 L CA -0.028 54.937 54.840 0.209 0.000 0.822 39 L CB 2.536 44.684 42.059 0.148 0.000 1.310 39 L HN 0.522 nan 8.230 nan 0.000 0.409 40 T N 5.226 119.902 114.554 0.204 0.000 2.864 40 T HA 0.578 4.928 4.350 0.000 0.000 0.299 40 T C -0.468 174.335 174.700 0.172 0.000 1.011 40 T CA -0.139 62.068 62.100 0.179 0.000 0.975 40 T CB 0.575 69.502 68.868 0.098 0.000 0.962 40 T HN 0.279 nan 8.240 nan 0.000 0.448 41 I N 4.133 124.832 120.570 0.216 0.000 2.354 41 I HA 0.333 4.503 4.170 0.000 0.000 0.286 41 I C 0.222 176.428 176.117 0.148 0.000 1.007 41 I CA -0.770 60.629 61.300 0.164 0.000 1.167 41 I CB 1.187 39.286 38.000 0.164 0.000 1.320 41 I HN 0.660 nan 8.210 nan 0.000 0.458 42 E N 7.030 127.297 120.200 0.113 0.000 2.176 42 E HA 0.485 4.835 4.350 0.000 0.000 0.267 42 E C -0.979 175.691 176.600 0.116 0.000 0.893 42 E CA -0.910 55.551 56.400 0.101 0.000 0.761 42 E CB 2.665 32.409 29.700 0.074 0.000 1.133 42 E HN 0.472 nan 8.360 nan 0.000 0.409 43 L N 4.575 125.874 121.223 0.127 0.000 2.410 43 L HA 0.272 4.612 4.340 0.000 0.000 0.273 43 L C -1.098 175.839 176.870 0.111 0.000 1.152 43 L CA -0.166 54.767 54.840 0.156 0.000 0.855 43 L CB 0.357 42.509 42.059 0.156 0.000 1.129 43 L HN 0.600 nan 8.230 nan 0.000 0.463 44 L N 4.273 125.564 121.223 0.113 0.000 2.331 44 L HA 0.537 4.877 4.340 0.000 0.000 0.275 44 L C 0.279 177.180 176.870 0.051 0.000 1.022 44 L CA -0.748 54.136 54.840 0.074 0.000 0.812 44 L CB 1.828 43.931 42.059 0.073 0.000 1.257 44 L HN 0.710 nan 8.230 nan 0.000 0.435 45 S N 0.323 116.044 115.700 0.035 0.000 2.610 45 S HA 0.260 4.730 4.470 0.000 0.000 0.273 45 S C 1.033 175.641 174.600 0.013 0.000 1.274 45 S CA -0.936 57.276 58.200 0.019 0.000 1.023 45 S CB 1.737 64.947 63.200 0.017 0.000 0.962 45 S HN 0.339 nan 8.310 nan 0.000 0.523 46 V N 1.207 121.123 119.914 0.003 0.000 2.688 46 V HA -0.174 3.947 4.120 0.000 0.000 0.256 46 V C 1.759 177.855 176.094 0.003 0.000 1.084 46 V CA 2.050 64.351 62.300 0.001 0.000 1.103 46 V CB -1.118 30.703 31.823 -0.004 0.000 0.688 46 V HN 0.805 nan 8.190 nan 0.000 0.480 47 D N -0.476 119.926 120.400 0.004 0.000 2.144 47 D HA -0.076 4.564 4.640 0.000 0.000 0.200 47 D C 1.178 177.483 176.300 0.008 0.000 0.978 47 D CA 0.621 54.622 54.000 0.003 0.000 0.833 47 D CB -0.435 40.367 40.800 0.003 0.000 0.961 47 D HN 0.438 nan 8.370 nan 0.000 0.470 48 D N 1.205 121.614 120.400 0.014 0.000 2.648 48 D HA -0.087 4.554 4.640 0.000 0.000 0.229 48 D C -1.293 175.019 176.300 0.020 0.000 1.119 48 D CA -0.780 53.231 54.000 0.020 0.000 0.850 48 D CB 1.639 42.456 40.800 0.028 0.000 1.169 48 D HN 0.035 nan 8.370 nan 0.000 0.489 49 P HA -0.155 nan 4.420 nan 0.000 0.218 49 P C 1.010 178.328 177.300 0.029 0.000 1.149 49 P CA 1.098 64.210 63.100 0.021 0.000 0.817 49 P CB 0.138 31.848 31.700 0.017 0.000 0.785 50 A N 0.151 122.991 122.820 0.034 0.000 1.902 50 A HA -0.106 4.214 4.320 0.000 0.000 0.217 50 A C 2.483 180.097 177.584 0.050 0.000 1.181 50 A CA 1.813 53.876 52.037 0.043 0.000 0.623 50 A CB -1.595 17.432 19.000 0.046 0.000 0.818 50 A HN 0.068 nan 8.150 nan 0.000 0.443 51 V N 0.506 120.446 119.914 0.044 0.000 2.237 51 V HA -0.294 3.826 4.120 0.000 0.000 0.245 51 V C 2.441 178.561 176.094 0.044 0.000 1.046 51 V CA 2.128 64.453 62.300 0.042 0.000 1.007 51 V CB -0.877 30.964 31.823 0.030 0.000 0.638 51 V HN 0.593 nan 8.190 nan 0.000 0.445 52 I N 0.865 121.456 120.570 0.035 0.000 2.113 52 I HA -0.326 3.844 4.170 0.000 0.000 0.242 52 I C 2.748 178.894 176.117 0.049 0.000 1.064 52 I CA 1.849 63.169 61.300 0.032 0.000 1.320 52 I CB -0.860 37.151 38.000 0.018 0.000 1.028 52 I HN 0.307 nan 8.210 nan 0.000 0.406 53 A N 0.835 123.686 122.820 0.050 0.000 1.892 53 A HA -0.223 4.097 4.320 0.000 0.000 0.218 53 A C 2.418 180.058 177.584 0.093 0.000 1.188 53 A CA 1.758 53.832 52.037 0.061 0.000 0.631 53 A CB -0.965 18.068 19.000 0.055 0.000 0.822 53 A HN 0.454 nan 8.150 nan 0.000 0.447 54 L N -0.762 120.524 121.223 0.104 0.000 2.056 54 L HA -0.226 4.114 4.340 0.000 0.000 0.207 54 L C 2.721 179.705 176.870 0.190 0.000 1.078 54 L CA 1.497 56.431 54.840 0.156 0.000 0.749 54 L CB -0.421 41.702 42.059 0.106 0.000 0.901 54 L HN 0.581 nan 8.230 nan 0.000 0.433 55 C N 0.007 119.383 119.300 0.127 0.000 2.418 55 C HA -0.235 4.225 4.460 0.000 0.000 0.280 55 C C 2.786 177.884 174.990 0.180 0.000 1.223 55 C CA 1.255 60.362 59.018 0.147 0.000 1.736 55 C CB -1.292 26.515 27.740 0.112 0.000 2.056 55 C HN 0.642 nan 8.230 nan 0.000 0.459 56 Q N 0.457 120.331 119.800 0.124 0.000 2.181 56 Q HA -0.272 4.068 4.340 0.000 0.000 0.205 56 Q C 2.075 178.145 176.000 0.117 0.000 0.980 56 Q CA 1.532 57.397 55.803 0.104 0.000 0.862 56 Q CB -0.627 28.148 28.738 0.061 0.000 0.905 56 Q HN 0.658 nan 8.270 nan 0.000 0.429 57 Q N 0.542 120.426 119.800 0.141 0.000 2.061 57 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 57 Q C 0.879 176.947 176.000 0.114 0.000 0.984 57 Q CA 1.513 57.389 55.803 0.123 0.000 0.846 57 Q CB -0.102 28.738 28.738 0.170 0.000 0.902 57 Q HN 0.596 nan 8.270 nan 0.000 0.421 58 Y N 1.230 121.564 120.300 0.056 0.000 2.462 58 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 58 Y C 0.351 176.293 175.900 0.070 0.000 1.195 58 Y CA 0.183 58.318 58.100 0.058 0.000 1.276 58 Y CB 0.003 38.503 38.460 0.067 0.000 1.082 58 Y HN 0.200 nan 8.280 nan 0.000 0.514 62 P HA -0.021 nan 4.420 nan 0.000 0.224 62 P C 0.923 178.172 177.300 -0.085 0.000 1.142 62 P CA 1.260 64.331 63.100 -0.049 0.000 0.778 62 P CB 0.250 31.924 31.700 -0.043 0.000 0.764 63 A N -2.206 120.470 122.820 -0.240 0.000 2.168 63 A HA -0.093 4.228 4.320 0.000 0.000 0.215 63 A C 1.506 179.018 177.584 -0.120 0.000 1.152 63 A CA 0.660 52.553 52.037 -0.241 0.000 0.716 63 A CB -1.078 17.689 19.000 -0.390 0.000 0.794 63 A HN 0.238 nan 8.150 nan 0.000 0.465 64 W N -0.511 120.791 121.300 0.003 0.000 2.762 64 W HA 0.426 5.086 4.660 0.000 0.000 0.265 64 W C 1.148 177.663 176.519 -0.007 0.000 1.263 64 W CA -0.272 57.075 57.345 0.003 0.000 1.411 64 W CB -0.785 28.681 29.460 0.010 0.000 1.065 64 W HN 0.311 nan 8.180 nan 0.000 0.609 65 A N 1.457 124.398 122.820 0.201 0.000 2.545 65 A HA 0.217 4.537 4.320 0.000 0.000 0.253 65 A C 1.028 178.631 177.584 0.033 0.000 1.074 65 A CA 0.276 52.365 52.037 0.087 0.000 0.760 65 A CB 0.556 19.586 19.000 0.049 0.000 1.005 65 A HN 0.003 nan 8.150 nan 0.000 0.506 66 V N 1.988 121.891 119.914 -0.017 0.000 3.052 66 V HA 0.036 4.156 4.120 0.000 0.000 0.254 66 V C 0.958 176.991 176.094 -0.102 0.000 1.100 66 V CA 1.224 63.494 62.300 -0.050 0.000 1.112 66 V CB -1.933 29.847 31.823 -0.071 0.000 0.738 66 V HN 1.398 nan 8.190 nan 0.000 0.469 67 C N -3.201 116.006 119.300 -0.153 0.000 3.056 67 C HA 0.745 5.205 4.460 0.000 0.000 0.336 67 C C -0.040 174.857 174.990 -0.156 0.000 1.356 67 C CA -0.437 58.492 59.018 -0.149 0.000 1.216 67 C CB 0.882 28.501 27.740 -0.201 0.000 1.391 67 C HN 0.513 nan 8.230 nan 0.000 0.445 68 G N -0.419 108.361 108.800 -0.033 0.000 2.921 68 G HA2 1.122 5.082 3.960 0.000 0.000 0.291 68 G HA3 1.122 5.082 3.960 0.000 0.000 0.291 68 G C -1.070 173.990 174.900 0.267 0.000 1.370 68 G CA -0.091 45.061 45.100 0.087 0.000 0.847 68 G HN 2.548 nan 8.290 nan 0.000 0.532 69 A N -0.470 122.513 122.820 0.271 0.000 2.582 69 A HA 0.776 5.096 4.320 0.000 0.000 0.297 69 A C -0.994 176.676 177.584 0.142 0.000 1.059 69 A CA -0.622 51.553 52.037 0.232 0.000 0.705 69 A CB 1.671 20.818 19.000 0.245 0.000 1.279 69 A HN 0.889 nan 8.150 nan 0.000 0.404 70 R N 1.837 122.404 120.500 0.112 0.000 2.337 70 R HA 0.620 4.960 4.340 0.000 0.000 0.319 70 R C -1.648 174.714 176.300 0.103 0.000 0.954 70 R CA -0.292 55.867 56.100 0.098 0.000 0.840 70 R CB 1.207 31.551 30.300 0.074 0.000 1.164 70 R HN 0.527 nan 8.270 nan 0.000 0.472 71 V N 3.684 123.680 119.914 0.137 0.000 2.370 71 V HA 0.394 4.514 4.120 0.000 0.000 0.279 71 V C -0.329 175.948 176.094 0.305 0.000 1.029 71 V CA -0.472 61.942 62.300 0.189 0.000 0.870 71 V CB 1.530 33.447 31.823 0.157 0.000 0.984 71 V HN 0.779 nan 8.190 nan 0.000 0.451 72 S N 4.264 120.100 115.700 0.227 0.000 2.513 72 S HA 0.802 5.273 4.470 0.000 0.000 0.299 72 S C -0.865 173.865 174.600 0.217 0.000 1.087 72 S CA -0.719 57.511 58.200 0.050 0.000 1.012 72 S CB 1.581 64.736 63.200 -0.075 0.000 1.044 72 S HN 0.839 nan 8.310 nan 0.000 0.485 73 W N 0.590 121.882 121.300 -0.014 0.000 3.205 73 W HA 0.872 5.532 4.660 0.000 0.000 0.336 73 W C -1.502 175.011 176.519 -0.011 0.000 1.171 73 W CA -0.620 56.717 57.345 -0.013 0.000 1.035 73 W CB 0.875 30.319 29.460 -0.025 0.000 1.500 73 W HN 0.457 nan 8.180 nan 0.000 0.602 74 D N -0.185 120.339 120.400 0.206 0.000 2.633 74 D HA 0.433 5.073 4.640 0.000 0.000 0.198 74 D C -0.563 175.830 176.300 0.156 0.000 1.273 74 D CA 0.715 54.769 54.000 0.090 0.000 0.830 74 D CB 1.268 42.081 40.800 0.021 0.000 1.771 74 D HN 1.198 nan 8.370 nan 0.000 0.547 75 G N 1.125 110.025 108.800 0.166 0.000 2.348 75 G HA2 0.327 4.287 3.960 0.000 0.000 0.606 75 G HA3 0.327 4.287 3.960 0.000 0.000 0.606 75 G C -0.959 174.044 174.900 0.172 0.000 1.466 75 G CA -0.223 44.964 45.100 0.145 0.000 0.950 75 G HN 0.488 nan 8.290 nan 0.000 0.657 85 E N 2.859 122.967 120.200 -0.153 0.000 2.422 85 E HA 0.726 5.076 4.350 0.000 0.000 0.280 85 E C -0.725 175.485 176.600 -0.650 0.000 1.091 85 E CA -0.454 55.778 56.400 -0.279 0.000 0.849 85 E CB 1.150 30.710 29.700 -0.233 0.000 1.353 85 E HN 0.921 nan 8.360 nan 0.000 0.449 86 G N -0.249 107.646 108.800 -1.508 0.000 2.392 86 G HA2 0.511 4.471 3.960 0.000 0.000 0.260 86 G HA3 0.511 4.471 3.960 0.000 0.000 0.260 86 G C -1.336 172.537 174.900 -1.711 0.000 1.226 86 G CA -0.196 44.136 45.100 -1.279 0.000 0.913 86 G HN 1.104 nan 8.290 nan 0.000 0.483 87 S N -1.309 113.783 115.700 -1.013 0.000 2.543 87 S HA 0.711 5.181 4.470 0.000 0.000 0.273 87 S C -1.083 173.544 174.600 0.044 0.000 1.152 87 S CA 0.596 58.532 58.200 -0.440 0.000 0.910 87 S CB 1.768 64.819 63.200 -0.249 0.000 1.105 87 S HN 1.479 nan 8.310 nan 0.000 0.465 88 T N 2.488 117.214 114.554 0.287 0.000 2.896 88 T HA 0.749 5.099 4.350 0.000 0.000 0.297 88 T C -1.516 173.286 174.700 0.170 0.000 1.108 88 T CA -0.382 61.866 62.100 0.246 0.000 1.004 88 T CB 1.440 70.490 68.868 0.303 0.000 1.159 88 T HN 0.584 nan 8.240 nan 0.000 0.499 89 V N 3.960 123.953 119.914 0.131 0.000 2.555 89 V HA 0.637 4.757 4.120 0.000 0.000 0.302 89 V C -0.619 175.537 176.094 0.104 0.000 1.038 89 V CA -0.756 61.611 62.300 0.111 0.000 0.887 89 V CB 1.525 33.404 31.823 0.095 0.000 0.991 89 V HN 0.753 nan 8.190 nan 0.000 0.434 90 L N 4.555 125.848 121.223 0.117 0.000 2.365 90 L HA 0.772 5.113 4.340 0.000 0.000 0.273 90 L C -0.904 176.056 176.870 0.151 0.000 1.000 90 L CA -0.668 54.244 54.840 0.121 0.000 0.819 90 L CB 2.213 44.348 42.059 0.127 0.000 1.284 90 L HN 0.374 nan 8.230 nan 0.000 0.418 91 V N 3.509 123.456 119.914 0.055 0.000 2.488 91 V HA 0.392 4.512 4.120 0.000 0.000 0.293 91 V C -2.360 173.700 176.094 -0.057 0.000 1.027 91 V CA -1.307 60.990 62.300 -0.005 0.000 0.862 91 V CB 2.078 33.891 31.823 -0.017 0.000 1.008 91 V HN 0.558 nan 8.190 nan 0.000 0.428 92 P HA 0.428 nan 4.420 nan 0.000 0.286 92 P C -0.904 176.409 177.300 0.020 0.000 1.269 92 P CA -0.083 62.927 63.100 -0.150 0.000 0.787 92 P CB 1.864 33.201 31.700 -0.604 0.000 0.920 96 Q N 0.474 120.200 119.800 -0.124 0.000 2.520 96 Q HA 0.401 4.741 4.340 0.000 0.000 0.320 96 Q C 1.095 177.066 176.000 -0.048 0.000 1.104 96 Q CA 1.310 57.064 55.803 -0.082 0.000 1.062 96 Q CB -0.433 28.263 28.738 -0.070 0.000 1.005 96 Q HN 0.697 nan 8.270 nan 0.000 0.390 97 G N 2.144 110.931 108.800 -0.023 0.000 2.395 97 G HA2 -0.277 3.683 3.960 0.000 0.000 0.300 97 G HA3 -0.277 3.683 3.960 0.000 0.000 0.300 97 G C -0.096 174.799 174.900 -0.008 0.000 0.998 97 G CA 0.539 45.637 45.100 -0.004 0.000 1.046 97 G HN 0.636 nan 8.290 nan 0.000 0.513 98 S N -1.316 114.377 115.700 -0.011 0.000 2.536 98 S HA 0.863 5.333 4.470 0.000 0.000 0.287 98 S C 0.268 174.884 174.600 0.026 0.000 1.101 98 S CA -0.731 57.465 58.200 -0.007 0.000 0.950 98 S CB 1.347 64.520 63.200 -0.046 0.000 1.056 98 S HN 0.627 nan 8.310 nan 0.000 0.481 102 G N 0.478 108.524 108.800 -1.257 0.000 2.398 102 G HA2 0.206 4.167 3.960 0.000 0.000 0.251 102 G HA3 0.206 4.167 3.960 0.000 0.000 0.251 102 G C -1.656 172.811 174.900 -0.722 0.000 1.277 102 G CA -0.916 43.664 45.100 -0.865 0.000 0.927 102 G HN 0.211 nan 8.290 nan 0.000 0.477 103 K N -0.459 119.841 120.400 -0.166 0.000 2.203 103 K HA 0.680 5.000 4.320 0.000 0.000 0.251 103 K C -1.463 175.335 176.600 0.332 0.000 0.944 103 K CA -0.798 55.522 56.287 0.054 0.000 0.829 103 K CB 2.609 35.105 32.500 -0.006 0.000 1.125 103 K HN 0.377 nan 8.250 nan 0.000 0.430 104 L N 3.572 124.946 121.223 0.251 0.000 2.319 104 L HA 0.326 4.667 4.340 0.000 0.000 0.281 104 L C -1.541 175.312 176.870 -0.028 0.000 1.005 104 L CA -0.730 54.207 54.840 0.161 0.000 0.828 104 L CB 0.907 43.083 42.059 0.194 0.000 1.227 104 L HN 0.389 nan 8.230 nan 0.000 0.415 105 L N 5.719 126.844 121.223 -0.164 0.000 2.319 105 L HA 0.466 4.806 4.340 0.000 0.000 0.280 105 L C 0.353 177.095 176.870 -0.214 0.000 1.099 105 L CA 0.365 54.923 54.840 -0.471 0.000 0.828 105 L CB 0.641 42.293 42.059 -0.678 0.000 1.150 105 L HN 0.539 nan 8.230 nan 0.000 0.442 106 R N 2.253 122.696 120.500 -0.096 0.000 2.514 106 R HA 0.367 4.707 4.340 0.000 0.000 0.301 106 R C -0.140 176.279 176.300 0.199 0.000 0.962 106 R CA -0.740 55.408 56.100 0.081 0.000 0.882 106 R CB 2.159 32.526 30.300 0.111 0.000 1.143 106 R HN 0.644 nan 8.270 nan 0.000 0.452 119 R N -0.325 120.188 120.500 0.023 0.000 2.532 119 R HA 0.693 5.033 4.340 0.000 0.000 0.295 119 R C -0.625 175.699 176.300 0.039 0.000 0.968 119 R CA -0.664 55.425 56.100 -0.018 0.000 0.916 119 R CB 1.703 31.956 30.300 -0.078 0.000 1.124 119 R HN 0.567 nan 8.270 nan 0.000 0.463 120 F N -1.024 118.904 119.950 -0.036 0.000 2.575 120 F HA 0.824 5.351 4.527 0.000 0.000 0.330 120 F C -0.230 175.545 175.800 -0.042 0.000 1.056 120 F CA -0.912 57.063 58.000 -0.042 0.000 0.964 120 F CB 1.854 40.839 39.000 -0.025 0.000 1.258 120 F HN 0.443 nan 8.300 nan 0.000 0.484 124 S N -0.293 115.434 115.700 0.046 0.000 2.387 124 S HA -0.198 4.272 4.470 0.000 0.000 0.230 124 S C 1.637 176.274 174.600 0.063 0.000 1.035 124 S CA 2.436 60.666 58.200 0.050 0.000 1.014 124 S CB -0.397 62.822 63.200 0.032 0.000 0.836 124 S HN 0.794 nan 8.310 nan 0.000 0.466 125 D N 1.011 121.442 120.400 0.052 0.000 2.392 125 D HA 0.197 4.837 4.640 0.000 0.000 0.228 125 D C 1.422 177.795 176.300 0.122 0.000 1.003 125 D CA 0.696 54.731 54.000 0.060 0.000 0.917 125 D CB -1.161 39.645 40.800 0.010 0.000 0.890 125 D HN 0.760 nan 8.370 nan 0.000 0.532 126 G N -0.837 108.057 108.800 0.156 0.000 2.137 126 G HA2 -0.059 3.901 3.960 0.000 0.000 0.237 126 G HA3 -0.059 3.901 3.960 0.000 0.000 0.237 126 G C 0.225 175.355 174.900 0.384 0.000 1.002 126 G CA 0.068 45.327 45.100 0.265 0.000 0.702 126 G HN 0.872 nan 8.290 nan 0.000 0.515 127 A N -0.453 122.510 122.820 0.239 0.000 2.330 127 A HA 0.853 5.174 4.320 0.000 0.000 0.327 127 A C -0.159 177.437 177.584 0.020 0.000 1.155 127 A CA -0.570 51.603 52.037 0.226 0.000 0.803 127 A CB 1.576 20.629 19.000 0.088 0.000 1.208 127 A HN 1.477 nan 8.150 nan 0.000 0.477 128 L N 1.847 122.947 121.223 -0.204 0.000 2.334 128 L HA 0.713 5.053 4.340 0.000 0.000 0.277 128 L C -0.111 176.665 176.870 -0.156 0.000 1.075 128 L CA 0.696 55.321 54.840 -0.358 0.000 0.804 128 L CB 1.519 42.993 42.059 -0.975 0.000 1.174 128 L HN 0.614 nan 8.230 nan 0.000 0.438 129 T N 6.158 120.670 114.554 -0.069 0.000 2.848 129 T HA 0.602 4.953 4.350 0.000 0.000 0.285 129 T C -0.670 174.030 174.700 -0.000 0.000 0.995 129 T CA -0.376 61.705 62.100 -0.030 0.000 0.970 129 T CB 0.975 69.835 68.868 -0.014 0.000 0.976 129 T HN 0.481 nan 8.240 nan 0.000 0.441 130 L N 4.227 125.437 121.223 -0.022 0.000 2.341 130 L HA 0.693 5.034 4.340 0.000 0.000 0.278 130 L C -0.709 176.121 176.870 -0.066 0.000 1.005 130 L CA -0.948 53.884 54.840 -0.014 0.000 0.818 130 L CB 1.649 43.687 42.059 -0.035 0.000 1.259 130 L HN 0.499 nan 8.230 nan 0.000 0.418 131 I N 2.417 122.943 120.570 -0.074 0.000 2.534 131 I HA 0.395 4.566 4.170 0.000 0.000 0.288 131 I C -0.490 175.527 176.117 -0.166 0.000 1.077 131 I CA -0.301 60.890 61.300 -0.182 0.000 1.051 131 I CB 2.536 40.459 38.000 -0.127 0.000 1.234 131 I HN 0.626 nan 8.210 nan 0.000 0.425 132 T N 2.371 116.769 114.554 -0.261 0.000 2.928 132 T HA 0.654 5.004 4.350 0.000 0.000 0.296 132 T C -0.988 173.547 174.700 -0.275 0.000 1.000 132 T CA -0.741 61.273 62.100 -0.144 0.000 0.989 132 T CB 1.818 70.667 68.868 -0.033 0.000 1.005 132 T HN 0.706 nan 8.240 nan 0.000 0.442 133 E N 3.389 123.523 120.200 -0.109 0.000 2.278 133 E HA 0.426 4.776 4.350 0.000 0.000 0.272 133 E C -0.952 175.733 176.600 0.141 0.000 0.890 133 E CA -1.039 55.298 56.400 -0.105 0.000 0.770 133 E CB 1.148 30.881 29.700 0.055 0.000 1.212 133 E HN 0.452 nan 8.360 nan 0.000 0.415 134 Y N 2.195 122.476 120.300 -0.032 0.000 2.304 134 Y HA 0.024 4.575 4.550 0.000 0.000 0.265 134 Y C 2.131 178.015 175.900 -0.027 0.000 1.074 134 Y CA 1.123 59.206 58.100 -0.029 0.000 1.102 134 Y CB -0.450 37.985 38.460 -0.041 0.000 1.037 134 Y HN 0.744 nan 8.280 nan 0.000 0.484 135 E N -1.040 119.242 120.200 0.137 0.000 3.100 135 E HA 0.049 4.399 4.350 0.000 0.000 0.191 135 E C 1.346 177.924 176.600 -0.038 0.000 1.097 135 E CA 1.620 58.044 56.400 0.039 0.000 1.339 135 E CB -0.660 29.061 29.700 0.036 0.000 1.330 135 E HN 0.375 nan 8.360 nan 0.000 0.511 136 T N -0.317 114.161 114.554 -0.127 0.000 2.985 136 T HA 0.400 4.750 4.350 0.000 0.000 0.254 136 T C 1.063 175.594 174.700 -0.282 0.000 1.021 136 T CA -0.210 61.760 62.100 -0.217 0.000 0.957 136 T CB 0.059 68.725 68.868 -0.337 0.000 1.047 136 T HN 0.206 nan 8.240 nan 0.000 0.511 137 I N 1.563 121.965 120.570 -0.281 0.000 2.297 137 I HA 0.545 4.715 4.170 0.000 0.000 0.291 137 I C -1.342 174.614 176.117 -0.268 0.000 1.033 137 I CA -1.441 59.665 61.300 -0.323 0.000 1.253 137 I CB 0.642 38.385 38.000 -0.428 0.000 1.396 137 I HN 0.156 nan 8.210 nan 0.000 0.476 138 Y N 6.456 126.584 120.300 -0.286 0.000 2.352 138 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 138 Y C -0.499 175.298 175.900 -0.172 0.000 0.992 138 Y CA -0.318 57.654 58.100 -0.213 0.000 1.100 138 Y CB 1.617 39.977 38.460 -0.168 0.000 1.192 138 Y HN 0.560 nan 8.280 nan 0.000 0.458 139 S N 5.504 120.784 115.700 -0.701 0.000 2.605 139 S HA 0.371 4.841 4.470 0.000 0.000 0.308 139 S C -1.497 172.795 174.600 -0.513 0.000 1.113 139 S CA -0.637 57.302 58.200 -0.435 0.000 1.049 139 S CB 0.688 63.694 63.200 -0.323 0.000 1.001 139 S HN 0.813 nan 8.310 nan 0.000 0.480 140 E N 3.565 123.622 120.200 -0.240 0.000 2.216 140 E HA 0.346 4.696 4.350 0.000 0.000 0.260 140 E C -1.079 175.495 176.600 -0.044 0.000 0.880 140 E CA -0.387 55.937 56.400 -0.127 0.000 0.765 140 E CB 1.127 30.876 29.700 0.082 0.000 1.174 140 E HN 0.719 nan 8.360 nan 0.000 0.417 141 E N 4.102 124.267 120.200 -0.057 0.000 2.227 141 E HA 0.384 4.734 4.350 0.000 0.000 0.268 141 E C -1.141 175.454 176.600 -0.007 0.000 0.907 141 E CA -0.924 55.456 56.400 -0.032 0.000 0.786 141 E CB 1.491 31.151 29.700 -0.067 0.000 1.191 141 E HN 0.382 nan 8.360 nan 0.000 0.411 142 R N 4.801 125.330 120.500 0.049 0.000 2.473 142 R HA 0.328 4.668 4.340 0.000 0.000 0.303 142 R C -1.701 174.759 176.300 0.266 0.000 1.002 142 R CA -0.590 55.568 56.100 0.097 0.000 0.884 142 R CB 0.501 30.838 30.300 0.061 0.000 1.173 142 R HN 0.382 nan 8.270 nan 0.000 0.464 143 L N 5.095 126.420 121.223 0.170 0.000 2.325 143 L HA 0.695 5.035 4.340 0.000 0.000 0.278 143 L C -0.791 176.382 176.870 0.505 0.000 1.023 143 L CA -0.321 54.647 54.840 0.214 0.000 0.811 143 L CB 1.263 43.323 42.059 0.003 0.000 1.249 143 L HN 0.720 nan 8.230 nan 0.000 0.431 144 W N 1.723 123.008 121.300 -0.026 0.000 3.153 144 W HA 0.664 5.325 4.660 0.000 0.000 0.316 144 W C -2.256 174.140 176.519 -0.204 0.000 1.255 144 W CA -1.105 56.267 57.345 0.046 0.000 1.192 144 W CB 0.461 29.989 29.460 0.114 0.000 1.400 144 W HN 0.137 nan 8.180 nan 0.000 0.568 145 F N 2.632 122.655 119.950 0.121 0.000 2.405 145 F HA 0.567 5.094 4.527 0.000 0.000 0.355 145 F C 1.154 176.994 175.800 0.067 0.000 1.121 145 F CA -0.123 57.848 58.000 -0.048 0.000 1.112 145 F CB 1.909 40.879 39.000 -0.050 0.000 1.126 145 F HN 0.719 nan 8.300 nan 0.000 0.481 146 A N 2.163 125.055 122.820 0.120 0.000 2.195 146 A HA 0.334 4.654 4.320 0.000 0.000 0.210 146 A C 0.699 178.386 177.584 0.172 0.000 1.165 146 A CA 0.733 52.876 52.037 0.176 0.000 0.806 146 A CB 0.038 19.096 19.000 0.097 0.000 0.847 146 A HN 0.593 nan 8.150 nan 0.000 0.482 147 S N -2.255 113.562 115.700 0.195 0.000 2.567 147 S HA 0.460 4.930 4.470 0.000 0.000 0.270 147 S C -2.909 171.809 174.600 0.196 0.000 1.152 147 S CA -0.586 57.709 58.200 0.157 0.000 0.835 147 S CB 1.045 64.317 63.200 0.120 0.000 1.115 147 S HN -0.127 nan 8.310 nan 0.000 0.459 148 P HA 0.074 nan 4.420 nan 0.000 0.225 148 P C 0.255 177.642 177.300 0.145 0.000 1.148 148 P CA 0.909 64.015 63.100 0.010 0.000 0.779 148 P CB -0.029 31.639 31.700 -0.055 0.000 0.780 149 N N -1.375 117.425 118.700 0.167 0.000 2.200 149 N HA 0.167 4.907 4.740 0.000 0.000 0.224 149 N C -0.177 175.525 175.510 0.320 0.000 1.179 149 N CA 0.054 53.198 53.050 0.157 0.000 0.877 149 N CB 1.070 39.567 38.487 0.017 0.000 1.072 149 N HN 0.202 nan 8.380 nan 0.000 0.519 150 L N 1.163 122.601 121.223 0.358 0.000 2.471 150 L HA 0.383 4.723 4.340 0.000 0.000 0.263 150 L C -0.771 176.129 176.870 0.049 0.000 0.985 150 L CA -0.362 54.606 54.840 0.213 0.000 0.868 150 L CB 1.929 44.051 42.059 0.104 0.000 1.203 150 L HN -0.165 nan 8.230 nan 0.000 0.429 151 R N 4.410 124.796 120.500 -0.191 0.000 2.393 151 R HA 0.760 5.100 4.340 0.000 0.000 0.310 151 R C -1.407 174.444 176.300 -0.748 0.000 0.968 151 R CA -0.462 55.201 56.100 -0.728 0.000 0.867 151 R CB 1.348 30.924 30.300 -1.206 0.000 1.124 151 R HN 0.544 nan 8.270 nan 0.000 0.450 152 L N 3.919 124.539 121.223 -1.005 0.000 2.323 152 L HA 0.705 5.045 4.340 0.000 0.000 0.265 152 L C -0.816 175.371 176.870 -1.138 0.000 1.012 152 L CA -1.268 52.883 54.840 -1.149 0.000 0.820 152 L CB 2.214 43.451 42.059 -1.370 0.000 1.334 152 L HN 0.695 nan 8.230 nan 0.000 0.427 153 R N -0.759 119.269 120.500 -0.788 0.000 2.561 153 R HA 0.659 4.999 4.340 0.000 0.000 0.266 153 R C -1.068 175.229 176.300 -0.004 0.000 1.091 153 R CA -0.726 55.218 56.100 -0.259 0.000 0.927 153 R CB 1.372 31.520 30.300 -0.253 0.000 1.240 153 R HN 0.605 nan 8.270 nan 0.000 0.449 154 T N -1.082 113.653 114.554 0.302 0.000 2.942 154 T HA 0.861 5.211 4.350 0.000 0.000 0.289 154 T C -0.224 174.538 174.700 0.103 0.000 1.044 154 T CA -0.454 61.795 62.100 0.248 0.000 1.023 154 T CB 1.756 70.817 68.868 0.322 0.000 1.123 154 T HN 1.067 nan 8.240 nan 0.000 0.512 155 S N 0.081 115.812 115.700 0.051 0.000 2.567 155 S HA 0.687 5.158 4.470 0.000 0.000 0.270 155 S C -1.488 173.125 174.600 0.020 0.000 1.152 155 S CA -1.038 57.172 58.200 0.016 0.000 0.835 155 S CB 0.847 64.033 63.200 -0.023 0.000 1.115 155 S HN 1.494 nan 8.310 nan 0.000 0.459 156 I N -0.306 120.294 120.570 0.051 0.000 2.769 156 I HA 0.821 4.991 4.170 0.000 0.000 0.298 156 I C -1.605 174.594 176.117 0.136 0.000 1.128 156 I CA -1.017 60.353 61.300 0.116 0.000 1.031 156 I CB 2.036 40.146 38.000 0.185 0.000 1.235 156 I HN 0.684 nan 8.210 nan 0.000 0.423 157 L N 4.055 125.378 121.223 0.168 0.000 2.376 157 L HA 0.575 4.915 4.340 0.000 0.000 0.275 157 L C -0.892 176.055 176.870 0.129 0.000 0.987 157 L CA -0.422 54.476 54.840 0.098 0.000 0.828 157 L CB 1.541 43.630 42.059 0.050 0.000 1.249 157 L HN 0.899 nan 8.230 nan 0.000 0.409 158 K N 4.913 125.329 120.400 0.027 0.000 2.164 158 K HA 0.600 4.920 4.320 0.000 0.000 0.258 158 K C -0.902 175.606 176.600 -0.154 0.000 0.951 158 K CA -0.658 55.522 56.287 -0.179 0.000 0.844 158 K CB 1.518 33.788 32.500 -0.384 0.000 1.099 158 K HN 0.623 nan 8.250 nan 0.000 0.435 159 R N 3.997 124.410 120.500 -0.145 0.000 2.508 159 R HA 0.172 4.512 4.340 0.000 0.000 0.283 159 R C -1.229 175.031 176.300 -0.068 0.000 1.120 159 R CA -0.468 55.520 56.100 -0.187 0.000 0.958 159 R CB 0.523 30.812 30.300 -0.018 0.000 1.215 159 R HN 0.719 nan 8.270 nan 0.000 0.427 160 F N 2.752 122.677 119.950 -0.042 0.000 2.983 160 F HA -0.217 4.310 4.527 0.000 0.000 0.288 160 F C 1.164 176.930 175.800 -0.056 0.000 0.980 160 F CA 1.391 59.372 58.000 -0.033 0.000 0.965 160 F CB -1.538 37.456 39.000 -0.010 0.000 0.967 160 F HN 1.050 nan 8.300 nan 0.000 0.800 161 G N -0.858 107.929 108.800 -0.022 0.000 2.166 161 G HA2 0.124 4.085 3.960 0.000 0.000 0.260 161 G HA3 0.124 4.085 3.960 0.000 0.000 0.260 161 G C 0.455 175.304 174.900 -0.085 0.000 0.986 161 G CA 0.223 45.288 45.100 -0.059 0.000 0.683 161 G HN 1.759 nan 8.290 nan 0.000 0.527 162 G N -1.196 107.546 108.800 -0.097 0.000 2.719 162 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 162 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 162 G C -0.552 174.285 174.900 -0.105 0.000 1.411 162 G CA -1.001 44.055 45.100 -0.074 0.000 0.991 162 G HN 0.319 nan 8.290 nan 0.000 0.509 163 F N 1.937 121.911 119.950 0.039 0.000 2.538 163 F HA 0.435 4.962 4.527 0.000 0.000 0.371 163 F C 1.410 177.257 175.800 0.077 0.000 1.087 163 F CA 0.392 58.422 58.000 0.049 0.000 1.250 163 F CB 1.428 40.449 39.000 0.034 0.000 1.110 163 F HN 0.513 nan 8.300 nan 0.000 0.570 167 S N 0.605 116.252 115.700 -0.088 0.000 2.595 167 S HA 0.912 5.382 4.470 0.000 0.000 0.281 167 S C -1.272 173.350 174.600 0.038 0.000 1.117 167 S CA -0.486 57.674 58.200 -0.066 0.000 0.873 167 S CB 1.673 64.834 63.200 -0.064 0.000 1.108 167 S HN 1.306 nan 8.310 nan 0.000 0.477 168 F N 1.084 120.950 119.950 -0.139 0.000 2.576 168 F HA 0.735 5.262 4.527 0.000 0.000 0.313 168 F C -1.376 174.350 175.800 -0.122 0.000 1.078 168 F CA -0.822 57.111 58.000 -0.111 0.000 0.921 168 F CB 1.226 40.166 39.000 -0.099 0.000 1.232 168 F HN 0.654 nan 8.300 nan 0.000 0.459 169 C N 2.663 121.371 119.300 -0.987 0.000 2.535 169 C HA 0.698 5.158 4.460 0.000 0.000 0.319 169 C C -0.936 173.462 174.990 -0.985 0.000 1.171 169 C CA -0.894 57.661 59.018 -0.771 0.000 1.394 169 C CB 1.269 28.706 27.740 -0.505 0.000 1.990 169 C HN 0.809 nan 8.230 nan 0.000 0.466 170 S N 2.088 117.399 115.700 -0.648 0.000 2.456 170 S HA 0.520 4.990 4.470 0.000 0.000 0.316 170 S C -0.773 173.645 174.600 -0.303 0.000 1.089 170 S CA -0.543 57.392 58.200 -0.442 0.000 1.101 170 S CB 0.811 63.898 63.200 -0.187 0.000 0.995 170 S HN 0.757 nan 8.310 nan 0.000 0.468 171 E N 2.578 122.625 120.200 -0.256 0.000 2.220 171 E HA 0.342 4.692 4.350 0.000 0.000 0.256 171 E C -0.949 175.794 176.600 0.239 0.000 0.881 171 E CA -0.523 55.822 56.400 -0.092 0.000 0.766 171 E CB 1.634 31.129 29.700 -0.341 0.000 1.187 171 E HN 0.468 nan 8.360 nan 0.000 0.419 172 I N 2.142 122.919 120.570 0.345 0.000 2.359 172 I HA 0.352 4.523 4.170 0.000 0.000 0.294 172 I C -0.178 176.120 176.117 0.302 0.000 0.987 172 I CA -0.668 60.841 61.300 0.347 0.000 1.225 172 I CB 1.239 39.368 38.000 0.217 0.000 1.366 172 I HN 0.572 nan 8.210 nan 0.000 0.466 173 R N 5.656 126.155 120.500 -0.002 0.000 2.570 173 R HA 0.153 4.493 4.340 0.000 0.000 0.277 173 R C 0.274 176.413 176.300 -0.269 0.000 1.039 173 R CA -0.038 55.712 56.100 -0.584 0.000 1.065 173 R CB 0.747 30.538 30.300 -0.848 0.000 0.964 173 R HN 0.819 nan 8.270 nan 0.000 0.428 174 L N 2.892 123.951 121.223 -0.273 0.000 2.117 174 L HA 0.240 4.580 4.340 0.000 0.000 0.200 174 L C 1.547 178.330 176.870 -0.145 0.000 1.110 174 L CA 1.086 55.845 54.840 -0.134 0.000 0.774 174 L CB -0.520 41.498 42.059 -0.069 0.000 0.934 174 L HN 1.034 nan 8.230 nan 0.000 0.456 175 G N -1.363 107.340 108.800 -0.162 0.000 2.214 175 G HA2 -0.051 3.909 3.960 0.000 0.000 0.200 175 G HA3 -0.051 3.909 3.960 0.000 0.000 0.200 175 G C -0.156 174.691 174.900 -0.089 0.000 1.126 175 G CA -0.424 44.599 45.100 -0.127 0.000 1.284 175 G HN 0.235 nan 8.290 nan 0.000 0.493 176 V N 0.000 119.874 119.914 -0.066 0.000 2.409 176 V HA 0.000 4.120 4.120 0.000 0.000 0.244 176 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 176 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556