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 2cw3_1_B DATA FIRST_RESID 8 DATA SEQUENCE LRMTLPYGLE ALEPVISAAT VDFHYNKHHQ GYIQKLLDAT GLPESRINLK DATA SEQUENCE SLVTLGPDRA GENVFNAAGQ IYNHNMYWLS MVPTSGSGRH VPPRLLKLIR DATA SEQUENCE ARWGNVDEMK ENFMRKATAL FGSGWIWLVW DTRERRLDLV GTKDAHSPLS DATA SEQUENCE EDAGKIPLFT CDVWEHAYYL DYQHDRAAYL TRWWSLINWE FADSNL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.878 176.870 0.013 0.000 1.165 8 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 8 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 9 R N 1.285 121.809 120.500 0.039 0.000 2.877 9 R HA -0.069 4.272 4.340 0.002 0.000 0.275 9 R C 0.152 176.488 176.300 0.060 0.000 0.924 9 R CA 1.546 57.695 56.100 0.083 0.000 0.715 9 R CB -1.031 29.334 30.300 0.109 0.000 1.761 9 R HN 1.507 nan 8.270 nan 0.000 0.498 10 M N -2.793 116.825 119.600 0.030 0.000 3.572 10 M HA 0.577 5.058 4.480 0.002 0.000 0.339 10 M C -0.664 175.671 176.300 0.058 0.000 1.556 10 M CA -0.801 54.544 55.300 0.074 0.000 0.778 10 M CB 2.083 34.772 32.600 0.148 0.000 2.186 10 M HN -0.021 nan 8.290 nan 0.000 0.437 11 T N 0.801 115.364 114.554 0.017 0.000 2.861 11 T HA 0.621 4.972 4.350 0.002 0.000 0.287 11 T C -1.484 173.075 174.700 -0.236 0.000 1.003 11 T CA -0.592 61.470 62.100 -0.062 0.000 0.977 11 T CB 1.306 70.129 68.868 -0.075 0.000 0.996 11 T HN 0.555 nan 8.240 nan 0.000 0.448 12 L N 7.334 128.262 121.223 -0.492 0.000 2.410 12 L HA 0.390 4.731 4.340 0.002 0.000 0.273 12 L C -1.406 175.069 176.870 -0.660 0.000 1.152 12 L CA -1.359 52.998 54.840 -0.805 0.000 0.855 12 L CB 1.059 42.407 42.059 -1.185 0.000 1.129 12 L HN 0.555 nan 8.230 nan 0.000 0.463 13 P HA -0.032 nan 4.420 nan 0.000 0.221 13 P C -1.365 175.689 177.300 -0.410 0.000 1.150 13 P CA 1.090 63.865 63.100 -0.541 0.000 0.800 13 P CB 0.099 31.508 31.700 -0.486 0.000 0.787 14 Y N -2.910 117.268 120.300 -0.203 0.000 2.665 14 Y HA 0.777 5.328 4.550 0.001 0.000 0.336 14 Y C 0.699 176.479 175.900 -0.200 0.000 1.085 14 Y CA -2.198 55.800 58.100 -0.170 0.000 1.096 14 Y CB 0.011 38.384 38.460 -0.144 0.000 1.301 14 Y HN -0.231 nan 8.280 nan 0.000 0.493 15 G N 0.244 109.091 108.800 0.079 0.000 2.562 15 G HA2 0.355 4.316 3.960 0.002 0.000 0.275 15 G HA3 0.355 4.316 3.960 0.002 0.000 0.275 15 G C 0.273 175.191 174.900 0.031 0.000 1.196 15 G CA -0.947 44.150 45.100 -0.006 0.000 0.908 15 G HN 0.843 nan 8.290 nan 0.000 0.524 16 L N -0.620 120.587 121.223 -0.025 0.000 2.261 16 L HA -0.078 4.263 4.340 0.002 0.000 0.216 16 L C 2.349 179.231 176.870 0.020 0.000 1.114 16 L CA 1.275 56.108 54.840 -0.011 0.000 0.777 16 L CB -0.214 41.831 42.059 -0.023 0.000 0.910 16 L HN 0.617 nan 8.230 nan 0.000 0.440 17 E N -0.169 120.034 120.200 0.006 0.000 2.472 17 E HA 0.083 4.434 4.350 0.002 0.000 0.196 17 E C 2.089 178.673 176.600 -0.027 0.000 1.033 17 E CA 0.457 56.858 56.400 0.001 0.000 0.886 17 E CB 0.132 29.831 29.700 -0.003 0.000 0.944 17 E HN 0.396 nan 8.360 nan 0.000 0.492 18 A N 0.918 123.708 122.820 -0.050 0.000 2.125 18 A HA -0.081 4.241 4.320 0.002 0.000 0.219 18 A C 1.832 179.279 177.584 -0.230 0.000 1.156 18 A CA 0.868 52.827 52.037 -0.130 0.000 0.671 18 A CB -0.237 18.691 19.000 -0.119 0.000 0.794 18 A HN 0.202 nan 8.150 nan 0.000 0.459 19 L N -0.701 120.408 121.223 -0.189 0.000 2.693 19 L HA 0.156 4.497 4.340 0.002 0.000 0.235 19 L C 0.119 176.972 176.870 -0.029 0.000 1.127 19 L CA -0.317 54.427 54.840 -0.160 0.000 0.914 19 L CB -0.077 41.906 42.059 -0.126 0.000 1.193 19 L HN 0.305 nan 8.230 nan 0.000 0.502 20 E N 2.536 122.732 120.200 -0.007 0.000 2.415 20 E HA -0.004 4.347 4.350 0.002 0.000 0.262 20 E C -1.539 175.066 176.600 0.008 0.000 1.038 20 E CA -1.170 55.245 56.400 0.024 0.000 0.921 20 E CB 0.745 30.456 29.700 0.018 0.000 0.950 20 E HN 0.007 nan 8.360 nan 0.000 0.438 21 P HA 0.018 nan 4.420 nan 0.000 0.255 21 P C 0.982 178.356 177.300 0.123 0.000 1.248 21 P CA 0.234 63.369 63.100 0.059 0.000 0.807 21 P CB 0.322 32.049 31.700 0.046 0.000 1.150 22 V N 0.072 120.074 119.914 0.146 0.000 2.323 22 V HA -0.046 4.076 4.120 0.002 0.000 0.244 22 V C 1.499 177.832 176.094 0.400 0.000 1.041 22 V CA 1.382 63.842 62.300 0.267 0.000 1.025 22 V CB -0.354 31.570 31.823 0.169 0.000 0.656 22 V HN 0.023 nan 8.190 nan 0.000 0.451 23 I N 0.329 121.080 120.570 0.301 0.000 2.498 23 I HA 0.332 4.503 4.170 0.002 0.000 0.290 23 I C 0.047 176.300 176.117 0.227 0.000 1.032 23 I CA -0.315 61.198 61.300 0.355 0.000 1.073 23 I CB 2.070 40.339 38.000 0.449 0.000 1.251 23 I HN 0.192 nan 8.210 nan 0.000 0.426 24 S N 4.426 120.247 115.700 0.202 0.000 2.601 24 S HA 0.449 4.920 4.470 0.002 0.000 0.271 24 S C 1.219 175.910 174.600 0.151 0.000 1.305 24 S CA -0.037 58.244 58.200 0.135 0.000 1.022 24 S CB 1.823 65.082 63.200 0.097 0.000 0.940 24 S HN 0.760 nan 8.310 nan 0.000 0.525 25 A N 3.025 125.907 122.820 0.103 0.000 1.903 25 A HA -0.034 4.288 4.320 0.002 0.000 0.219 25 A C 2.466 180.124 177.584 0.123 0.000 1.191 25 A CA 2.404 54.495 52.037 0.089 0.000 0.638 25 A CB -1.832 17.198 19.000 0.049 0.000 0.823 25 A HN 1.514 nan 8.150 nan 0.000 0.451 26 A N -1.351 121.558 122.820 0.148 0.000 1.892 26 A HA -0.153 4.168 4.320 0.002 0.000 0.218 26 A C 2.333 180.136 177.584 0.365 0.000 1.188 26 A CA 2.541 54.718 52.037 0.233 0.000 0.631 26 A CB -1.449 17.712 19.000 0.267 0.000 0.822 26 A HN 0.468 nan 8.150 nan 0.000 0.447 27 T N -0.279 114.468 114.554 0.322 0.000 2.746 27 T HA -0.120 4.231 4.350 0.002 0.000 0.267 27 T C 1.851 176.827 174.700 0.461 0.000 1.039 27 T CA 1.640 63.967 62.100 0.377 0.000 1.142 27 T CB -0.441 68.618 68.868 0.318 0.000 0.866 27 T HN 0.189 nan 8.240 nan 0.000 0.444 28 V N 1.699 121.843 119.914 0.384 0.000 2.490 28 V HA -0.143 3.978 4.120 0.002 0.000 0.250 28 V C 2.360 178.604 176.094 0.250 0.000 1.061 28 V CA 1.652 64.163 62.300 0.353 0.000 1.064 28 V CB -0.560 31.370 31.823 0.178 0.000 0.670 28 V HN 0.430 nan 8.190 nan 0.000 0.461 29 D N 0.050 120.552 120.400 0.171 0.000 2.085 29 D HA -0.131 4.510 4.640 0.002 0.000 0.199 29 D C 1.961 178.280 176.300 0.031 0.000 0.981 29 D CA 1.471 55.487 54.000 0.027 0.000 0.834 29 D CB -0.194 40.525 40.800 -0.135 0.000 0.992 29 D HN 0.334 nan 8.370 nan 0.000 0.457 30 F N 0.312 120.370 119.950 0.181 0.000 2.069 30 F HA -0.091 4.439 4.527 0.005 0.000 0.298 30 F C 2.649 178.645 175.800 0.328 0.000 1.113 30 F CA 1.661 59.775 58.000 0.190 0.000 1.214 30 F CB -0.991 38.112 39.000 0.171 0.000 0.978 30 F HN 0.208 nan 8.300 nan 0.000 0.474 31 H N -2.218 117.136 119.070 0.473 0.000 2.289 31 H HA -0.296 4.263 4.556 0.004 0.000 0.296 31 H C 2.230 177.842 175.328 0.474 0.000 1.091 31 H CA 1.929 58.217 56.048 0.400 0.000 1.274 31 H CB -0.228 29.884 29.762 0.584 0.000 1.364 31 H HN 0.322 nan 8.280 nan 0.000 0.490 32 Y N 0.800 121.380 120.300 0.466 0.000 2.231 32 Y HA -0.048 4.503 4.550 0.003 0.000 0.294 32 Y C 1.954 177.908 175.900 0.091 0.000 1.120 32 Y CA 1.648 59.900 58.100 0.252 0.000 1.141 32 Y CB -0.126 38.214 38.460 -0.200 0.000 1.022 32 Y HN 0.210 nan 8.280 nan 0.000 0.523 33 N N -0.606 118.090 118.700 -0.007 0.000 2.250 33 N HA -0.100 4.641 4.740 0.002 0.000 0.181 33 N C 1.490 176.902 175.510 -0.162 0.000 1.017 33 N CA 1.058 54.008 53.050 -0.168 0.000 0.866 33 N CB 0.120 38.558 38.487 -0.083 0.000 0.985 33 N HN 0.148 nan 8.380 nan 0.000 0.429 34 K N 0.094 120.448 120.400 -0.077 0.000 2.161 34 K HA 0.096 4.418 4.320 0.002 0.000 0.205 34 K C 1.615 178.071 176.600 -0.241 0.000 1.035 34 K CA 1.013 57.213 56.287 -0.144 0.000 0.970 34 K CB -0.752 31.696 32.500 -0.087 0.000 0.866 34 K HN 0.242 nan 8.250 nan 0.000 0.461 35 H N 0.407 119.401 119.070 -0.126 0.000 2.253 35 H HA -0.070 4.485 4.556 -0.002 0.000 0.299 35 H C 2.332 177.533 175.328 -0.212 0.000 1.064 35 H CA 2.255 58.143 56.048 -0.267 0.000 1.264 35 H CB -0.450 29.106 29.762 -0.344 0.000 1.371 35 H HN 0.410 nan 8.280 nan 0.000 0.493 36 H N -0.110 118.905 119.070 -0.091 0.000 2.253 36 H HA -0.217 4.340 4.556 0.002 0.000 0.296 36 H C 2.281 177.567 175.328 -0.071 0.000 1.074 36 H CA 1.350 57.343 56.048 -0.091 0.000 1.263 36 H CB 0.236 30.008 29.762 0.016 0.000 1.363 36 H HN 0.208 nan 8.280 nan 0.000 0.489 37 Q N 0.126 119.804 119.800 -0.203 0.000 2.096 37 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 37 Q C 2.514 178.428 176.000 -0.143 0.000 0.982 37 Q CA 1.480 57.110 55.803 -0.288 0.000 0.850 37 Q CB -0.756 27.737 28.738 -0.408 0.000 0.901 37 Q HN 0.638 nan 8.270 nan 0.000 0.422 38 G N -1.214 107.476 108.800 -0.183 0.000 2.475 38 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 38 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 38 G C 0.829 175.634 174.900 -0.157 0.000 1.125 38 G CA 1.017 45.988 45.100 -0.214 0.000 0.755 38 G HN 0.400 nan 8.290 nan 0.000 0.565 39 Y N 0.273 120.565 120.300 -0.012 0.000 2.439 39 Y HA 0.146 4.695 4.550 -0.002 0.000 0.292 39 Y C 2.623 178.534 175.900 0.019 0.000 1.130 39 Y CA 0.000 58.112 58.100 0.021 0.000 1.254 39 Y CB -0.154 38.340 38.460 0.058 0.000 1.000 39 Y HN 0.158 nan 8.280 nan 0.000 0.554 40 I N -0.437 120.219 120.570 0.144 0.000 2.163 40 I HA -0.324 3.847 4.170 0.002 0.000 0.243 40 I C 2.389 178.533 176.117 0.045 0.000 1.085 40 I CA 1.410 62.754 61.300 0.073 0.000 1.347 40 I CB -0.263 37.741 38.000 0.008 0.000 1.044 40 I HN 0.236 nan 8.210 nan 0.000 0.408 41 Q N 0.605 120.415 119.800 0.017 0.000 2.369 41 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 41 Q C 2.020 178.036 176.000 0.027 0.000 0.963 41 Q CA 1.008 56.816 55.803 0.007 0.000 0.894 41 Q CB 0.169 28.895 28.738 -0.020 0.000 0.965 41 Q HN 0.514 nan 8.270 nan 0.000 0.475 42 K N -0.117 120.315 120.400 0.054 0.000 2.116 42 K HA -0.096 4.225 4.320 0.002 0.000 0.203 42 K C 2.006 178.657 176.600 0.085 0.000 1.052 42 K CA 0.426 56.760 56.287 0.079 0.000 0.952 42 K CB 0.025 32.604 32.500 0.132 0.000 0.729 42 K HN 0.026 nan 8.250 nan 0.000 0.446 43 L N 1.543 122.820 121.223 0.091 0.000 2.027 43 L HA -0.111 4.230 4.340 0.002 0.000 0.206 43 L C 1.852 178.755 176.870 0.054 0.000 1.074 43 L CA 1.473 56.358 54.840 0.074 0.000 0.745 43 L CB -0.389 41.714 42.059 0.073 0.000 0.898 43 L HN 0.111 nan 8.230 nan 0.000 0.433 44 L N -0.476 120.774 121.223 0.045 0.000 2.013 44 L HA -0.276 4.066 4.340 0.002 0.000 0.212 44 L C 2.257 179.146 176.870 0.031 0.000 1.073 44 L CA 1.655 56.515 54.840 0.033 0.000 0.753 44 L CB -0.954 41.119 42.059 0.023 0.000 0.890 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 D N 0.048 120.468 120.400 0.033 0.000 2.117 45 D HA -0.120 4.521 4.640 0.002 0.000 0.198 45 D C 2.225 178.547 176.300 0.037 0.000 0.982 45 D CA 1.462 55.480 54.000 0.031 0.000 0.828 45 D CB -0.128 40.689 40.800 0.029 0.000 0.967 45 D HN 0.318 nan 8.370 nan 0.000 0.464 46 A N 0.500 123.348 122.820 0.047 0.000 2.015 46 A HA -0.107 4.214 4.320 0.002 0.000 0.219 46 A C 2.245 179.857 177.584 0.047 0.000 1.163 46 A CA 2.180 54.249 52.037 0.052 0.000 0.646 46 A CB -0.646 18.394 19.000 0.067 0.000 0.806 46 A HN 0.384 nan 8.150 nan 0.000 0.448 47 T N -4.958 109.621 114.554 0.043 0.000 3.037 47 T HA 0.377 4.728 4.350 0.002 0.000 0.251 47 T C 1.477 176.195 174.700 0.030 0.000 1.079 47 T CA 1.110 63.232 62.100 0.038 0.000 1.067 47 T CB -0.119 68.772 68.868 0.038 0.000 0.948 47 T HN 1.605 nan 8.240 nan 0.000 0.496 48 G N 1.522 110.339 108.800 0.028 0.000 2.203 48 G HA2 -0.225 3.736 3.960 0.002 0.000 0.263 48 G HA3 -0.225 3.736 3.960 0.002 0.000 0.263 48 G C -0.090 174.822 174.900 0.020 0.000 1.012 48 G CA 0.691 45.804 45.100 0.022 0.000 0.749 48 G HN 0.649 nan 8.290 nan 0.000 0.512 49 L N 0.509 121.745 121.223 0.022 0.000 2.332 49 L HA 0.649 4.990 4.340 0.002 0.000 0.269 49 L C -1.568 175.314 176.870 0.019 0.000 1.016 49 L CA -2.451 52.402 54.840 0.020 0.000 0.809 49 L CB 1.823 43.896 42.059 0.023 0.000 1.280 49 L HN -0.039 nan 8.230 nan 0.000 0.447 50 P HA 0.202 nan 4.420 nan 0.000 0.281 50 P C -0.225 177.086 177.300 0.018 0.000 1.264 50 P CA -0.578 62.531 63.100 0.015 0.000 0.824 50 P CB 0.858 32.565 31.700 0.012 0.000 1.092 51 E N 0.536 120.745 120.200 0.016 0.000 2.086 51 E HA -0.220 4.131 4.350 0.002 0.000 0.200 51 E C 1.784 178.397 176.600 0.021 0.000 1.012 51 E CA 2.114 58.526 56.400 0.019 0.000 0.812 51 E CB -0.908 28.801 29.700 0.015 0.000 0.743 51 E HN 0.559 nan 8.360 nan 0.000 0.453 52 S N 1.010 116.720 115.700 0.017 0.000 2.400 52 S HA -0.139 4.332 4.470 0.002 0.000 0.232 52 S C 1.869 176.480 174.600 0.019 0.000 1.025 52 S CA 0.932 59.142 58.200 0.017 0.000 0.993 52 S CB -0.237 62.972 63.200 0.014 0.000 0.808 52 S HN 0.177 nan 8.310 nan 0.000 0.478 53 R N 1.062 121.574 120.500 0.019 0.000 2.359 53 R HA 0.365 4.706 4.340 0.002 0.000 0.231 53 R C 0.026 176.339 176.300 0.023 0.000 0.913 53 R CA 0.022 56.134 56.100 0.019 0.000 1.075 53 R CB 0.015 30.326 30.300 0.017 0.000 1.087 53 R HN 0.606 nan 8.270 nan 0.000 0.515 54 I N -1.083 119.503 120.570 0.026 0.000 2.339 54 I HA 0.328 4.499 4.170 0.002 0.000 0.290 54 I C -0.590 175.547 176.117 0.033 0.000 0.994 54 I CA -0.771 60.547 61.300 0.030 0.000 1.191 54 I CB 1.383 39.403 38.000 0.034 0.000 1.343 54 I HN -0.186 nan 8.210 nan 0.000 0.458 55 N N 5.654 124.372 118.700 0.030 0.000 2.457 55 N HA 0.143 4.885 4.740 0.002 0.000 0.250 55 N C 0.466 175.994 175.510 0.030 0.000 0.982 55 N CA -0.477 52.592 53.050 0.031 0.000 0.941 55 N CB 1.817 40.318 38.487 0.024 0.000 1.120 55 N HN 0.692 nan 8.380 nan 0.000 0.505 56 L N 5.774 127.023 121.223 0.044 0.000 1.970 56 L HA -0.129 4.212 4.340 0.002 0.000 0.212 56 L C 2.130 178.996 176.870 -0.007 0.000 1.071 56 L CA 1.870 56.737 54.840 0.045 0.000 0.751 56 L CB -0.396 41.726 42.059 0.105 0.000 0.889 56 L HN 0.582 nan 8.230 nan 0.000 0.432 57 K N -1.173 119.211 120.400 -0.027 0.000 2.152 57 K HA -0.123 4.198 4.320 0.002 0.000 0.206 57 K C 2.095 178.650 176.600 -0.076 0.000 1.048 57 K CA 1.470 57.689 56.287 -0.115 0.000 0.933 57 K CB -0.360 32.084 32.500 -0.092 0.000 0.721 57 K HN 0.305 nan 8.250 nan 0.000 0.447 58 S N 1.744 117.427 115.700 -0.028 0.000 2.359 58 S HA -0.103 4.368 4.470 0.002 0.000 0.224 58 S C 2.076 176.676 174.600 0.001 0.000 1.035 58 S CA 1.220 59.413 58.200 -0.012 0.000 1.018 58 S CB -0.273 62.929 63.200 0.003 0.000 0.876 58 S HN 0.188 nan 8.310 nan 0.000 0.448 59 L N 0.904 122.135 121.223 0.014 0.000 2.056 59 L HA -0.054 4.287 4.340 0.002 0.000 0.207 59 L C 2.354 179.280 176.870 0.093 0.000 1.078 59 L CA 0.666 55.536 54.840 0.049 0.000 0.749 59 L CB -0.820 41.267 42.059 0.048 0.000 0.901 59 L HN 0.152 nan 8.230 nan 0.000 0.433 60 V N 0.197 120.125 119.914 0.025 0.000 2.255 60 V HA -0.320 3.802 4.120 0.002 0.000 0.247 60 V C 2.773 178.923 176.094 0.093 0.000 1.051 60 V CA 2.561 64.885 62.300 0.040 0.000 1.018 60 V CB -1.135 30.576 31.823 -0.187 0.000 0.641 60 V HN 0.710 nan 8.190 nan 0.000 0.445 61 T N -2.017 112.527 114.554 -0.017 0.000 3.007 61 T HA -0.083 4.268 4.350 0.002 0.000 0.270 61 T C 1.815 176.508 174.700 -0.012 0.000 1.107 61 T CA 1.084 63.168 62.100 -0.026 0.000 1.118 61 T CB -0.377 68.460 68.868 -0.052 0.000 0.889 61 T HN 0.352 nan 8.240 nan 0.000 0.506 62 L N 0.832 122.061 121.223 0.011 0.000 2.141 62 L HA 0.220 4.561 4.340 0.002 0.000 0.209 62 L C 1.662 178.494 176.870 -0.062 0.000 1.094 62 L CA 0.872 55.707 54.840 -0.008 0.000 0.763 62 L CB -1.199 40.869 42.059 0.015 0.000 0.908 62 L HN 0.743 nan 8.230 nan 0.000 0.437 63 G N -0.786 107.952 108.800 -0.102 0.000 2.787 63 G HA2 -0.194 3.768 3.960 0.002 0.000 0.685 63 G HA3 -0.194 3.768 3.960 0.002 0.000 0.685 63 G C -2.074 172.542 174.900 -0.474 0.000 1.437 63 G CA -0.301 44.514 45.100 -0.475 0.000 0.872 63 G HN 0.062 nan 8.290 nan 0.000 0.566 64 P HA -0.037 nan 4.420 nan 0.000 0.220 64 P C 1.041 178.271 177.300 -0.116 0.000 1.148 64 P CA 1.730 64.643 63.100 -0.312 0.000 0.803 64 P CB 0.067 31.591 31.700 -0.293 0.000 0.782 65 D N 0.070 120.392 120.400 -0.131 0.000 2.097 65 D HA -0.122 4.520 4.640 0.002 0.000 0.197 65 D C 2.162 178.438 176.300 -0.039 0.000 0.984 65 D CA 1.109 55.072 54.000 -0.062 0.000 0.826 65 D CB -0.178 40.587 40.800 -0.060 0.000 0.973 65 D HN 0.106 nan 8.370 nan 0.000 0.460 66 R N 0.931 121.401 120.500 -0.050 0.000 2.057 66 R HA 0.030 4.372 4.340 0.002 0.000 0.229 66 R C 2.284 178.585 176.300 0.002 0.000 1.136 66 R CA 1.378 57.465 56.100 -0.022 0.000 0.952 66 R CB -0.508 29.777 30.300 -0.025 0.000 0.848 66 R HN 0.104 nan 8.270 nan 0.000 0.430 67 A N -0.429 122.400 122.820 0.015 0.000 2.016 67 A HA 0.302 4.623 4.320 0.002 0.000 0.217 67 A C 0.760 178.383 177.584 0.066 0.000 1.162 67 A CA 0.961 53.033 52.037 0.057 0.000 0.662 67 A CB -0.438 18.630 19.000 0.113 0.000 0.812 67 A HN 0.451 nan 8.150 nan 0.000 0.450 68 G N -1.129 107.705 108.800 0.056 0.000 2.712 68 G HA2 -0.072 3.889 3.960 0.002 0.000 0.686 68 G HA3 -0.072 3.889 3.960 0.002 0.000 0.686 68 G C 0.049 175.018 174.900 0.115 0.000 1.181 68 G CA 0.292 45.432 45.100 0.067 0.000 0.762 68 G HN 0.318 nan 8.290 nan 0.000 0.641 69 E N 0.883 121.149 120.200 0.109 0.000 2.070 69 E HA -0.164 4.188 4.350 0.002 0.000 0.197 69 E C 2.287 179.003 176.600 0.193 0.000 1.004 69 E CA 2.569 59.063 56.400 0.157 0.000 0.805 69 E CB -0.107 29.669 29.700 0.125 0.000 0.744 69 E HN 0.531 nan 8.360 nan 0.000 0.451 70 N N -0.892 117.895 118.700 0.144 0.000 2.171 70 N HA -0.083 4.658 4.740 0.002 0.000 0.184 70 N C 1.684 177.267 175.510 0.122 0.000 1.021 70 N CA 1.143 54.273 53.050 0.135 0.000 0.854 70 N CB -0.177 38.377 38.487 0.111 0.000 0.994 70 N HN 0.006 nan 8.380 nan 0.000 0.426 71 V N 0.842 120.826 119.914 0.116 0.000 2.252 71 V HA -0.261 3.861 4.120 0.002 0.000 0.249 71 V C 1.934 178.087 176.094 0.098 0.000 1.056 71 V CA 1.666 64.025 62.300 0.099 0.000 1.022 71 V CB -0.689 31.191 31.823 0.096 0.000 0.641 71 V HN 0.258 nan 8.190 nan 0.000 0.445 72 F N 1.813 121.764 119.950 0.003 0.000 2.075 72 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 72 F C 2.374 178.147 175.800 -0.044 0.000 1.113 72 F CA 2.140 60.118 58.000 -0.036 0.000 1.218 72 F CB -0.601 38.365 39.000 -0.056 0.000 0.984 72 F HN 0.165 nan 8.300 nan 0.000 0.472 73 N N 0.739 119.380 118.700 -0.099 0.000 2.137 73 N HA -0.188 4.553 4.740 0.002 0.000 0.190 73 N C 1.892 177.241 175.510 -0.270 0.000 1.017 73 N CA 1.560 54.505 53.050 -0.174 0.000 0.859 73 N CB -0.775 37.774 38.487 0.103 0.000 1.002 73 N HN 0.491 nan 8.380 nan 0.000 0.428 74 A N 0.565 123.304 122.820 -0.136 0.000 1.855 74 A HA 0.212 4.533 4.320 0.002 0.000 0.213 74 A C 2.330 179.811 177.584 -0.171 0.000 1.195 74 A CA 1.570 53.549 52.037 -0.096 0.000 0.610 74 A CB -0.829 18.226 19.000 0.092 0.000 0.837 74 A HN 0.281 nan 8.150 nan 0.000 0.444 75 A N -0.348 122.382 122.820 -0.150 0.000 1.898 75 A HA 0.150 4.472 4.320 0.002 0.000 0.216 75 A C 2.383 179.857 177.584 -0.184 0.000 1.181 75 A CA 1.857 53.829 52.037 -0.109 0.000 0.620 75 A CB -1.386 17.573 19.000 -0.069 0.000 0.819 75 A HN 0.727 nan 8.150 nan 0.000 0.442 76 G N -1.119 107.427 108.800 -0.424 0.000 2.442 76 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 76 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 76 G C 1.553 176.259 174.900 -0.324 0.000 1.141 76 G CA 0.999 45.819 45.100 -0.465 0.000 0.763 76 G HN 0.470 nan 8.290 nan 0.000 0.554 77 Q N -0.100 119.467 119.800 -0.388 0.000 2.172 77 Q HA 0.106 4.447 4.340 0.002 0.000 0.200 77 Q C 2.682 178.624 176.000 -0.097 0.000 0.964 77 Q CA 0.530 56.115 55.803 -0.362 0.000 0.855 77 Q CB -0.033 28.123 28.738 -0.969 0.000 0.918 77 Q HN 0.591 nan 8.270 nan 0.000 0.444 78 I N -0.462 120.089 120.570 -0.031 0.000 2.286 78 I HA -0.255 3.916 4.170 0.002 0.000 0.245 78 I C 2.255 178.462 176.117 0.150 0.000 1.104 78 I CA 0.894 62.307 61.300 0.189 0.000 1.397 78 I CB -0.331 37.801 38.000 0.220 0.000 1.072 78 I HN 0.095 nan 8.210 nan 0.000 0.417 79 Y N 2.432 122.712 120.300 -0.033 0.000 2.114 79 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 79 Y C 2.372 178.212 175.900 -0.099 0.000 1.143 79 Y CA 1.837 59.922 58.100 -0.025 0.000 1.135 79 Y CB -0.364 38.064 38.460 -0.054 0.000 0.980 79 Y HN 0.150 nan 8.280 nan 0.000 0.499 80 N N -0.372 118.125 118.700 -0.337 0.000 2.149 80 N HA -0.189 4.552 4.740 0.002 0.000 0.188 80 N C 1.563 176.597 175.510 -0.793 0.000 1.019 80 N CA 2.054 54.587 53.050 -0.862 0.000 0.857 80 N CB -0.693 36.617 38.487 -1.961 0.000 0.997 80 N HN 0.580 nan 8.380 nan 0.000 0.426 81 H N 0.141 118.927 119.070 -0.474 0.000 2.363 81 H HA 0.133 4.689 4.556 0.000 0.000 0.301 81 H C 1.662 176.806 175.328 -0.307 0.000 1.074 81 H CA 1.164 56.926 56.048 -0.476 0.000 1.354 81 H CB -0.118 29.102 29.762 -0.904 0.000 1.397 81 H HN 0.361 nan 8.280 nan 0.000 0.516 82 N N 0.015 118.718 118.700 0.004 0.000 2.060 82 N HA -0.197 4.544 4.740 0.002 0.000 0.195 82 N C 1.462 176.982 175.510 0.017 0.000 1.028 82 N CA 1.336 54.493 53.050 0.177 0.000 0.861 82 N CB 0.003 38.564 38.487 0.124 0.000 1.029 82 N HN 0.222 nan 8.380 nan 0.000 0.428 83 M N -0.291 119.215 119.600 -0.157 0.000 2.175 83 M HA -0.128 4.354 4.480 0.002 0.000 0.264 83 M C 1.905 178.233 176.300 0.048 0.000 1.063 83 M CA 1.172 56.459 55.300 -0.022 0.000 1.119 83 M CB -0.988 31.571 32.600 -0.069 0.000 1.377 83 M HN 0.260 nan 8.290 nan 0.000 0.415 84 Y N -0.033 120.147 120.300 -0.201 0.000 2.089 84 Y HA -0.248 4.305 4.550 0.006 0.000 0.282 84 Y C 2.046 177.871 175.900 -0.124 0.000 1.139 84 Y CA 1.670 59.646 58.100 -0.208 0.000 1.123 84 Y CB -0.939 37.265 38.460 -0.427 0.000 0.980 84 Y HN 0.167 nan 8.280 nan 0.000 0.493 85 W N 0.139 121.440 121.300 0.001 0.000 2.342 85 W HA -0.191 4.470 4.660 0.002 0.000 0.297 85 W C 2.140 178.560 176.519 -0.167 0.000 1.213 85 W CA 0.868 58.156 57.345 -0.095 0.000 1.251 85 W CB -0.584 28.856 29.460 -0.033 0.000 1.136 85 W HN 0.061 nan 8.180 nan 0.000 0.526 86 L N -0.047 121.130 121.223 -0.077 0.000 2.478 86 L HA -0.054 4.287 4.340 0.002 0.000 0.223 86 L C 2.021 178.642 176.870 -0.415 0.000 1.140 86 L CA 0.701 55.268 54.840 -0.455 0.000 0.842 86 L CB -0.492 40.940 42.059 -1.044 0.000 0.953 86 L HN -0.162 nan 8.230 nan 0.000 0.452 87 S N -0.608 115.015 115.700 -0.129 0.000 2.607 87 S HA 0.186 4.657 4.470 0.002 0.000 0.224 87 S C 0.744 175.161 174.600 -0.303 0.000 0.969 87 S CA 0.564 58.748 58.200 -0.027 0.000 0.927 87 S CB -0.082 63.189 63.200 0.118 0.000 0.772 87 S HN 0.240 nan 8.310 nan 0.000 0.533 88 M N 1.520 120.971 119.600 -0.248 0.000 2.578 88 M HA 0.501 4.982 4.480 0.002 0.000 0.321 88 M C -0.559 175.610 176.300 -0.218 0.000 1.182 88 M CA -0.781 54.304 55.300 -0.358 0.000 0.965 88 M CB 2.132 34.541 32.600 -0.318 0.000 1.694 88 M HN -0.003 nan 8.290 nan 0.000 0.461 89 V N -0.377 119.344 119.914 -0.322 0.000 2.960 89 V HA 0.740 4.861 4.120 0.002 0.000 0.315 89 V C -2.867 173.020 176.094 -0.346 0.000 1.087 89 V CA -2.517 59.645 62.300 -0.230 0.000 0.982 89 V CB 1.251 32.974 31.823 -0.167 0.000 1.039 89 V HN 0.597 nan 8.190 nan 0.000 0.437 90 P HA 0.155 nan 4.420 nan 0.000 0.267 90 P C 1.176 178.346 177.300 -0.217 0.000 1.200 90 P CA 0.522 63.431 63.100 -0.317 0.000 0.772 90 P CB 0.436 32.031 31.700 -0.175 0.000 0.855 91 T N -1.997 112.445 114.554 -0.186 0.000 2.881 91 T HA -0.141 4.210 4.350 0.002 0.000 0.270 91 T C 1.604 176.248 174.700 -0.094 0.000 1.068 91 T CA 1.501 63.524 62.100 -0.130 0.000 1.131 91 T CB -0.991 67.824 68.868 -0.088 0.000 0.871 91 T HN 0.241 nan 8.240 nan 0.000 0.479 92 S N 1.229 116.877 115.700 -0.086 0.000 2.447 92 S HA 0.128 4.599 4.470 0.002 0.000 0.233 92 S C 2.103 176.665 174.600 -0.064 0.000 1.006 92 S CA 0.806 58.968 58.200 -0.063 0.000 0.957 92 S CB -0.507 62.662 63.200 -0.052 0.000 0.773 92 S HN 0.784 nan 8.310 nan 0.000 0.507 93 G N 0.965 109.717 108.800 -0.081 0.000 3.088 93 G HA2 0.218 4.179 3.960 0.002 0.000 0.217 93 G HA3 0.218 4.179 3.960 0.002 0.000 0.217 93 G C 0.349 175.199 174.900 -0.082 0.000 1.159 93 G CA -0.303 44.753 45.100 -0.074 0.000 0.760 93 G HN 0.387 nan 8.290 nan 0.000 0.550 94 S N -0.481 115.164 115.700 -0.092 0.000 2.592 94 S HA 0.400 4.871 4.470 0.002 0.000 0.256 94 S C 1.652 176.221 174.600 -0.052 0.000 1.369 94 S CA 0.725 58.872 58.200 -0.088 0.000 0.984 94 S CB 0.470 63.618 63.200 -0.087 0.000 0.919 94 S HN 1.250 nan 8.310 nan 0.000 0.576 95 G N 0.075 108.861 108.800 -0.023 0.000 2.168 95 G HA2 -0.282 3.679 3.960 0.002 0.000 0.257 95 G HA3 -0.282 3.679 3.960 0.002 0.000 0.257 95 G C 0.046 174.920 174.900 -0.044 0.000 0.997 95 G CA 0.568 45.665 45.100 -0.006 0.000 0.708 95 G HN 0.606 nan 8.290 nan 0.000 0.520 96 R N 0.166 120.645 120.500 -0.036 0.000 2.641 96 R HA 0.515 4.857 4.340 0.002 0.000 0.269 96 R C 0.890 177.151 176.300 -0.065 0.000 1.074 96 R CA -0.266 55.774 56.100 -0.100 0.000 1.133 96 R CB 0.156 30.444 30.300 -0.020 0.000 1.029 96 R HN 0.608 nan 8.270 nan 0.000 0.488 97 H N 0.359 119.411 119.070 -0.029 0.000 2.732 97 H HA 0.108 4.665 4.556 0.002 0.000 0.351 97 H C -0.169 175.072 175.328 -0.145 0.000 1.090 97 H CA -0.389 55.600 56.048 -0.098 0.000 1.431 97 H CB 0.956 30.676 29.762 -0.069 0.000 1.447 97 H HN 0.310 nan 8.280 nan 0.000 0.582 98 V N 4.480 124.263 119.914 -0.218 0.000 2.572 98 V HA 0.134 4.256 4.120 0.002 0.000 0.291 98 V C -2.224 173.827 176.094 -0.073 0.000 1.039 98 V CA -1.705 60.400 62.300 -0.324 0.000 1.055 98 V CB 0.469 31.758 31.823 -0.890 0.000 0.969 98 V HN 0.646 nan 8.190 nan 0.000 0.482 99 P HA 0.106 nan 4.420 nan 0.000 0.266 99 P C -2.227 175.076 177.300 0.006 0.000 1.186 99 P CA -0.745 62.381 63.100 0.042 0.000 0.767 99 P CB -0.109 31.634 31.700 0.072 0.000 0.820 100 P HA -0.127 nan 4.420 nan 0.000 0.218 100 P C 1.502 178.797 177.300 -0.007 0.000 1.148 100 P CA 1.316 64.408 63.100 -0.014 0.000 0.822 100 P CB 0.011 31.704 31.700 -0.012 0.000 0.784 101 R N -0.401 120.098 120.500 -0.002 0.000 2.075 101 R HA -0.097 4.244 4.340 0.002 0.000 0.232 101 R C 2.026 178.329 176.300 0.005 0.000 1.126 101 R CA 1.077 57.171 56.100 -0.010 0.000 0.963 101 R CB -0.928 29.357 30.300 -0.026 0.000 0.858 101 R HN 0.082 nan 8.270 nan 0.000 0.435 102 L N 0.876 122.116 121.223 0.029 0.000 2.109 102 L HA -0.082 4.260 4.340 0.002 0.000 0.207 102 L C 2.004 178.919 176.870 0.074 0.000 1.086 102 L CA 1.302 56.188 54.840 0.076 0.000 0.760 102 L CB -0.573 41.569 42.059 0.138 0.000 0.910 102 L HN 0.250 nan 8.230 nan 0.000 0.437 103 L N 0.093 121.325 121.223 0.014 0.000 1.994 103 L HA -0.226 4.116 4.340 0.002 0.000 0.208 103 L C 2.576 179.472 176.870 0.043 0.000 1.071 103 L CA 2.140 56.975 54.840 -0.007 0.000 0.745 103 L CB -0.904 41.119 42.059 -0.060 0.000 0.892 103 L HN 0.376 nan 8.230 nan 0.000 0.431 104 K N -1.257 119.161 120.400 0.031 0.000 2.147 104 K HA -0.179 4.143 4.320 0.002 0.000 0.205 104 K C 1.944 178.582 176.600 0.064 0.000 1.049 104 K CA 1.178 57.488 56.287 0.037 0.000 0.936 104 K CB -0.045 32.467 32.500 0.018 0.000 0.722 104 K HN 0.224 nan 8.250 nan 0.000 0.446 105 L N 1.163 122.440 121.223 0.089 0.000 2.056 105 L HA -0.084 4.257 4.340 0.002 0.000 0.207 105 L C 2.054 179.013 176.870 0.148 0.000 1.078 105 L CA 1.429 56.351 54.840 0.136 0.000 0.749 105 L CB -0.604 41.563 42.059 0.181 0.000 0.901 105 L HN 0.225 nan 8.230 nan 0.000 0.433 106 I N -0.838 119.874 120.570 0.237 0.000 2.163 106 I HA -0.354 3.818 4.170 0.002 0.000 0.243 106 I C 2.657 178.966 176.117 0.320 0.000 1.085 106 I CA 1.261 62.823 61.300 0.437 0.000 1.347 106 I CB -0.231 38.019 38.000 0.417 0.000 1.044 106 I HN 0.222 nan 8.210 nan 0.000 0.408 107 R N 0.535 121.147 120.500 0.186 0.000 2.066 107 R HA -0.090 4.252 4.340 0.002 0.000 0.232 107 R C 2.508 178.842 176.300 0.057 0.000 1.131 107 R CA 1.354 57.534 56.100 0.135 0.000 0.955 107 R CB -0.564 29.786 30.300 0.083 0.000 0.851 107 R HN 0.361 nan 8.270 nan 0.000 0.432 108 A N 1.161 123.992 122.820 0.020 0.000 1.915 108 A HA -0.282 4.039 4.320 0.002 0.000 0.220 108 A C 2.109 179.618 177.584 -0.125 0.000 1.198 108 A CA 1.960 53.980 52.037 -0.029 0.000 0.647 108 A CB -0.376 18.620 19.000 -0.007 0.000 0.825 108 A HN 0.129 nan 8.150 nan 0.000 0.456 109 R N -2.024 118.305 120.500 -0.285 0.000 2.066 109 R HA -0.020 4.321 4.340 0.002 0.000 0.224 109 R C 1.105 177.089 176.300 -0.527 0.000 1.122 109 R CA 1.576 57.295 56.100 -0.635 0.000 0.974 109 R CB -0.295 29.239 30.300 -1.277 0.000 0.871 109 R HN 0.838 nan 8.270 nan 0.000 0.435 110 W N -1.659 119.689 121.300 0.080 0.000 2.684 110 W HA 0.578 5.240 4.660 0.002 0.000 0.381 110 W C 0.893 177.446 176.519 0.058 0.000 0.975 110 W CA -0.203 57.187 57.345 0.075 0.000 1.789 110 W CB -0.280 29.241 29.460 0.102 0.000 1.161 110 W HN 0.253 nan 8.180 nan 0.000 0.564 111 G N 1.178 110.102 108.800 0.208 0.000 4.526 111 G HA2 -0.389 3.573 3.960 0.002 0.000 0.217 111 G HA3 -0.389 3.573 3.960 0.002 0.000 0.217 111 G C 0.233 175.225 174.900 0.154 0.000 1.428 111 G CA 0.854 46.042 45.100 0.147 0.000 0.928 111 G HN 0.399 nan 8.290 nan 0.000 0.639 112 N N -1.651 117.161 118.700 0.186 0.000 3.157 112 N HA 0.553 5.295 4.740 0.002 0.000 0.291 112 N C 1.433 177.053 175.510 0.184 0.000 1.515 112 N CA 0.933 54.077 53.050 0.157 0.000 0.807 112 N CB 1.258 39.793 38.487 0.081 0.000 1.672 112 N HN 0.990 nan 8.380 nan 0.000 0.592 113 V N -1.449 118.541 119.914 0.127 0.000 2.343 113 V HA -0.067 4.054 4.120 0.002 0.000 0.247 113 V C 1.638 177.759 176.094 0.046 0.000 1.051 113 V CA 2.414 64.798 62.300 0.140 0.000 1.036 113 V CB -0.929 30.988 31.823 0.156 0.000 0.654 113 V HN 0.807 nan 8.190 nan 0.000 0.451 114 D N 0.752 121.154 120.400 0.002 0.000 2.133 114 D HA -0.285 4.356 4.640 0.002 0.000 0.195 114 D C 2.084 178.319 176.300 -0.108 0.000 0.997 114 D CA 1.885 55.831 54.000 -0.089 0.000 0.840 114 D CB -0.209 40.564 40.800 -0.045 0.000 0.947 114 D HN 0.636 nan 8.370 nan 0.000 0.452 115 E N -0.267 119.923 120.200 -0.017 0.000 2.106 115 E HA -0.167 4.184 4.350 0.002 0.000 0.192 115 E C 2.119 178.681 176.600 -0.063 0.000 0.984 115 E CA 0.865 57.276 56.400 0.018 0.000 0.806 115 E CB -0.429 29.352 29.700 0.134 0.000 0.750 115 E HN 0.433 nan 8.360 nan 0.000 0.458 116 M N 0.249 119.715 119.600 -0.224 0.000 2.073 116 M HA -0.260 4.221 4.480 0.002 0.000 0.258 116 M C 2.281 178.365 176.300 -0.360 0.000 1.070 116 M CA 1.998 56.870 55.300 -0.714 0.000 1.103 116 M CB -0.187 31.896 32.600 -0.861 0.000 1.321 116 M HN 0.043 nan 8.290 nan 0.000 0.405 117 K N -0.312 119.858 120.400 -0.382 0.000 2.147 117 K HA -0.210 4.112 4.320 0.002 0.000 0.205 117 K C 1.886 178.299 176.600 -0.312 0.000 1.049 117 K CA 1.383 57.257 56.287 -0.688 0.000 0.936 117 K CB -0.076 31.624 32.500 -1.333 0.000 0.722 117 K HN 0.315 nan 8.250 nan 0.000 0.446 118 E N 0.886 120.959 120.200 -0.212 0.000 2.072 118 E HA -0.180 4.171 4.350 0.002 0.000 0.191 118 E C 1.627 178.200 176.600 -0.044 0.000 0.985 118 E CA 0.942 57.277 56.400 -0.109 0.000 0.801 118 E CB -0.267 29.389 29.700 -0.074 0.000 0.750 118 E HN 0.442 nan 8.360 nan 0.000 0.452 119 N N -0.708 117.974 118.700 -0.029 0.000 2.166 119 N HA -0.175 4.567 4.740 0.002 0.000 0.186 119 N C 1.970 177.515 175.510 0.059 0.000 1.019 119 N CA 0.747 53.813 53.050 0.027 0.000 0.856 119 N CB -0.146 38.376 38.487 0.058 0.000 0.993 119 N HN 0.062 nan 8.380 nan 0.000 0.426 120 F N 1.358 121.256 119.950 -0.086 0.000 2.113 120 F HA -0.106 4.423 4.527 0.004 0.000 0.297 120 F C 2.249 178.040 175.800 -0.015 0.000 1.103 120 F CA 1.126 59.137 58.000 0.019 0.000 1.248 120 F CB -0.168 38.929 39.000 0.162 0.000 0.999 120 F HN 0.015 nan 8.300 nan 0.000 0.475 121 M N 0.535 120.094 119.600 -0.068 0.000 2.080 121 M HA -0.180 4.301 4.480 0.002 0.000 0.260 121 M C 2.294 178.480 176.300 -0.190 0.000 1.068 121 M CA 1.664 56.852 55.300 -0.186 0.000 1.109 121 M CB -1.389 31.161 32.600 -0.083 0.000 1.342 121 M HN 0.191 nan 8.290 nan 0.000 0.405 122 R N 0.178 120.615 120.500 -0.105 0.000 2.080 122 R HA -0.140 4.202 4.340 0.002 0.000 0.236 122 R C 2.339 178.589 176.300 -0.084 0.000 1.137 122 R CA 1.460 57.518 56.100 -0.071 0.000 0.943 122 R CB -0.256 30.029 30.300 -0.024 0.000 0.846 122 R HN 0.422 nan 8.270 nan 0.000 0.431 123 K N 0.210 120.560 120.400 -0.083 0.000 2.002 123 K HA -0.082 4.240 4.320 0.002 0.000 0.209 123 K C 2.194 178.705 176.600 -0.149 0.000 1.048 123 K CA 1.403 57.648 56.287 -0.069 0.000 0.930 123 K CB -0.208 32.292 32.500 0.000 0.000 0.714 123 K HN 0.144 nan 8.250 nan 0.000 0.438 124 A N 0.974 123.592 122.820 -0.336 0.000 1.972 124 A HA -0.133 4.189 4.320 0.002 0.000 0.219 124 A C 2.087 179.502 177.584 -0.282 0.000 1.169 124 A CA 1.905 53.688 52.037 -0.424 0.000 0.635 124 A CB -0.732 17.731 19.000 -0.895 0.000 0.810 124 A HN 0.277 nan 8.150 nan 0.000 0.446 125 T N -0.500 113.915 114.554 -0.231 0.000 3.043 125 T HA 0.243 4.594 4.350 0.002 0.000 0.263 125 T C 1.916 176.572 174.700 -0.072 0.000 1.094 125 T CA 0.941 62.952 62.100 -0.149 0.000 1.127 125 T CB -0.027 68.763 68.868 -0.129 0.000 0.905 125 T HN 0.535 nan 8.240 nan 0.000 0.490 126 A N 0.744 123.531 122.820 -0.055 0.000 2.132 126 A HA 0.396 4.717 4.320 0.002 0.000 0.213 126 A C 1.028 178.636 177.584 0.041 0.000 1.154 126 A CA -0.207 51.831 52.037 0.002 0.000 0.753 126 A CB -0.377 18.622 19.000 -0.001 0.000 0.826 126 A HN 0.493 nan 8.150 nan 0.000 0.469 127 L N 0.809 122.037 121.223 0.008 0.000 2.615 127 L HA 0.160 4.502 4.340 0.002 0.000 0.271 127 L C -0.463 176.442 176.870 0.058 0.000 1.183 127 L CA -0.045 54.813 54.840 0.031 0.000 0.933 127 L CB 0.085 42.137 42.059 -0.011 0.000 1.199 127 L HN 0.338 nan 8.230 nan 0.000 0.487 128 F N 6.107 126.026 119.950 -0.052 0.000 2.404 128 F HA 0.624 5.148 4.527 -0.004 0.000 0.345 128 F C 0.827 176.572 175.800 -0.092 0.000 1.110 128 F CA 0.769 58.732 58.000 -0.062 0.000 1.130 128 F CB 0.770 39.742 39.000 -0.046 0.000 1.129 128 F HN 0.783 nan 8.300 nan 0.000 0.500 129 G N 3.216 111.493 108.800 -0.873 0.000 2.593 129 G HA2 -0.183 3.778 3.960 0.002 0.000 0.237 129 G HA3 -0.183 3.778 3.960 0.002 0.000 0.237 129 G C -0.788 173.795 174.900 -0.527 0.000 1.312 129 G CA -0.475 44.220 45.100 -0.675 0.000 0.896 129 G HN 0.856 nan 8.290 nan 0.000 0.574 130 S N 0.609 115.922 115.700 -0.644 0.000 2.565 130 S HA 0.706 5.178 4.470 0.002 0.000 0.276 130 S C 0.825 175.077 174.600 -0.579 0.000 1.326 130 S CA 0.892 58.480 58.200 -1.019 0.000 1.045 130 S CB 1.110 63.148 63.200 -1.935 0.000 0.918 130 S HN 2.168 nan 8.310 nan 0.000 0.505 131 G N 0.985 109.517 108.800 -0.446 0.000 2.364 131 G HA2 0.500 4.462 3.960 0.002 0.000 0.286 131 G HA3 0.500 4.462 3.960 0.002 0.000 0.286 131 G C -2.565 172.298 174.900 -0.063 0.000 1.241 131 G CA -0.863 44.272 45.100 0.058 0.000 0.887 131 G HN 0.571 nan 8.290 nan 0.000 0.484 132 W N -0.655 120.725 121.300 0.133 0.000 3.127 132 W HA 0.756 5.417 4.660 0.001 0.000 0.330 132 W C -0.797 175.709 176.519 -0.022 0.000 1.187 132 W CA -0.724 56.604 57.345 -0.028 0.000 1.198 132 W CB 1.770 31.194 29.460 -0.060 0.000 1.408 132 W HN 0.274 nan 8.180 nan 0.000 0.529 133 I N 1.957 122.530 120.570 0.006 0.000 2.433 133 I HA 0.395 4.566 4.170 0.002 0.000 0.292 133 I C -1.053 175.096 176.117 0.053 0.000 1.001 133 I CA -1.302 60.059 61.300 0.101 0.000 1.119 133 I CB 0.754 38.756 38.000 0.004 0.000 1.289 133 I HN 0.482 nan 8.210 nan 0.000 0.438 134 W N 6.085 127.576 121.300 0.318 0.000 2.736 134 W HA 0.563 5.223 4.660 -0.000 0.000 0.335 134 W C -0.550 176.066 176.519 0.162 0.000 1.059 134 W CA -0.799 56.714 57.345 0.281 0.000 1.226 134 W CB 1.292 30.872 29.460 0.200 0.000 1.416 134 W HN 0.207 nan 8.180 nan 0.000 0.505 135 L N 4.894 126.140 121.223 0.038 0.000 2.276 135 L HA 0.736 5.078 4.340 0.002 0.000 0.286 135 L C -0.288 176.615 176.870 0.054 0.000 1.061 135 L CA -0.648 54.072 54.840 -0.201 0.000 0.807 135 L CB 0.417 41.843 42.059 -1.055 0.000 1.177 135 L HN 0.323 nan 8.230 nan 0.000 0.429 136 V N 2.503 122.510 119.914 0.154 0.000 2.914 136 V HA 0.545 4.667 4.120 0.002 0.000 0.314 136 V C -0.922 175.298 176.094 0.210 0.000 1.084 136 V CA -0.923 61.474 62.300 0.163 0.000 0.963 136 V CB 1.735 33.622 31.823 0.106 0.000 1.025 136 V HN 0.968 nan 8.190 nan 0.000 0.432 137 W N 3.517 124.835 121.300 0.031 0.000 2.338 137 W HA 0.407 5.069 4.660 0.002 0.000 0.307 137 W C -0.815 175.709 176.519 0.009 0.000 1.167 137 W CA -0.115 57.242 57.345 0.021 0.000 1.208 137 W CB 1.621 31.087 29.460 0.011 0.000 1.228 137 W HN 0.845 nan 8.180 nan 0.000 0.499 138 D N 4.934 124.912 120.400 -0.704 0.000 2.479 138 D HA 0.062 4.704 4.640 0.002 0.000 0.218 138 D C 1.272 177.131 176.300 -0.735 0.000 1.131 138 D CA 0.119 53.801 54.000 -0.530 0.000 0.916 138 D CB 1.060 41.636 40.800 -0.373 0.000 1.022 138 D HN 0.353 nan 8.370 nan 0.000 0.515 139 T N 2.943 117.236 114.554 -0.434 0.000 2.624 139 T HA -0.235 4.117 4.350 0.002 0.000 0.268 139 T C 1.843 176.447 174.700 -0.161 0.000 1.041 139 T CA 0.895 62.891 62.100 -0.174 0.000 1.159 139 T CB 0.025 68.920 68.868 0.045 0.000 0.863 139 T HN 0.367 nan 8.240 nan 0.000 0.434 140 R N 1.028 121.444 120.500 -0.139 0.000 2.105 140 R HA -0.107 4.234 4.340 0.002 0.000 0.239 140 R C 1.429 177.646 176.300 -0.138 0.000 1.135 140 R CA 1.371 57.408 56.100 -0.105 0.000 0.967 140 R CB -0.162 30.086 30.300 -0.086 0.000 0.861 140 R HN 0.412 nan 8.270 nan 0.000 0.442 141 E N 0.065 120.132 120.200 -0.222 0.000 2.481 141 E HA 0.075 4.426 4.350 0.002 0.000 0.198 141 E C -0.025 176.387 176.600 -0.314 0.000 1.027 141 E CA -0.224 56.037 56.400 -0.231 0.000 0.900 141 E CB 0.234 29.799 29.700 -0.226 0.000 0.993 141 E HN 0.211 nan 8.360 nan 0.000 0.482 142 R N 1.070 121.324 120.500 -0.411 0.000 3.516 142 R HA -0.231 4.110 4.340 0.002 0.000 0.271 142 R C -0.159 175.733 176.300 -0.682 0.000 1.098 142 R CA 1.012 56.867 56.100 -0.408 0.000 0.732 142 R CB -1.733 28.535 30.300 -0.053 0.000 1.152 142 R HN 0.335 nan 8.270 nan 0.000 0.455 143 R N -1.478 118.311 120.500 -1.185 0.000 2.663 143 R HA 0.442 4.784 4.340 0.002 0.000 0.267 143 R C -0.601 175.314 176.300 -0.642 0.000 1.038 143 R CA -1.195 54.455 56.100 -0.751 0.000 0.886 143 R CB 0.861 30.926 30.300 -0.392 0.000 1.249 143 R HN -0.035 nan 8.270 nan 0.000 0.463 144 L N 1.470 122.605 121.223 -0.146 0.000 2.514 144 L HA 0.207 4.548 4.340 0.002 0.000 0.280 144 L C -0.170 176.653 176.870 -0.078 0.000 1.223 144 L CA 0.601 55.476 54.840 0.058 0.000 0.864 144 L CB 0.210 42.413 42.059 0.240 0.000 1.118 144 L HN 0.672 nan 8.230 nan 0.000 0.494 145 D N 1.768 122.257 120.400 0.149 0.000 2.602 145 D HA 0.504 5.145 4.640 0.002 0.000 0.236 145 D C -1.262 175.293 176.300 0.425 0.000 1.209 145 D CA -0.437 53.721 54.000 0.264 0.000 0.831 145 D CB 1.900 42.747 40.800 0.078 0.000 1.478 145 D HN 0.177 nan 8.370 nan 0.000 0.438 146 L N 1.603 123.126 121.223 0.500 0.000 2.296 146 L HA 0.663 5.005 4.340 0.002 0.000 0.286 146 L C -0.142 176.908 176.870 0.298 0.000 1.023 146 L CA -0.954 54.118 54.840 0.387 0.000 0.812 146 L CB 1.550 43.835 42.059 0.378 0.000 1.223 146 L HN 0.245 nan 8.230 nan 0.000 0.421 147 V N -0.212 119.887 119.914 0.308 0.000 2.962 147 V HA 0.982 5.103 4.120 0.002 0.000 0.313 147 V C -0.091 176.216 176.094 0.355 0.000 1.099 147 V CA -0.526 61.933 62.300 0.265 0.000 0.971 147 V CB 1.723 33.661 31.823 0.193 0.000 1.028 147 V HN 0.683 nan 8.190 nan 0.000 0.430 148 G N 1.161 110.129 108.800 0.279 0.000 2.400 148 G HA2 0.745 4.707 3.960 0.002 0.000 0.333 148 G HA3 0.745 4.707 3.960 0.002 0.000 0.333 148 G C -0.318 174.776 174.900 0.323 0.000 1.143 148 G CA -0.047 45.245 45.100 0.319 0.000 0.914 148 G HN 1.464 nan 8.290 nan 0.000 0.480 149 T N -1.147 113.672 114.554 0.442 0.000 2.906 149 T HA 0.700 5.051 4.350 0.002 0.000 0.295 149 T C -0.540 174.401 174.700 0.401 0.000 1.075 149 T CA -1.004 61.322 62.100 0.377 0.000 1.005 149 T CB 2.286 71.412 68.868 0.431 0.000 1.136 149 T HN 0.355 nan 8.240 nan 0.000 0.498 150 K N 1.773 122.357 120.400 0.306 0.000 2.110 150 K HA 0.560 4.881 4.320 0.002 0.000 0.263 150 K C 0.257 177.127 176.600 0.450 0.000 0.975 150 K CA -0.308 56.144 56.287 0.274 0.000 0.895 150 K CB 0.538 33.116 32.500 0.130 0.000 1.060 150 K HN 0.777 nan 8.250 nan 0.000 0.448 151 D N 0.705 121.337 120.400 0.387 0.000 4.207 151 D HA -0.331 4.310 4.640 0.002 0.000 0.160 151 D C 0.736 177.540 176.300 0.841 0.000 0.724 151 D CA 2.429 56.759 54.000 0.550 0.000 1.104 151 D CB -1.057 40.003 40.800 0.433 0.000 0.509 151 D HN 0.570 nan 8.370 nan 0.000 0.475 152 A N 0.499 123.644 122.820 0.542 0.000 2.348 152 A HA 0.207 4.529 4.320 0.002 0.000 0.224 152 A C 0.458 178.039 177.584 -0.004 0.000 1.227 152 A CA 0.457 52.605 52.037 0.185 0.000 0.885 152 A CB -0.227 18.694 19.000 -0.132 0.000 0.933 152 A HN 0.469 nan 8.150 nan 0.000 0.506 153 H N 0.642 119.879 119.070 0.278 0.000 2.730 153 H HA 0.462 5.018 4.556 -0.000 0.000 0.376 153 H C 0.723 176.141 175.328 0.150 0.000 1.299 153 H CA 1.312 57.529 56.048 0.282 0.000 1.447 153 H CB 0.668 30.606 29.762 0.292 0.000 1.493 153 H HN 0.426 nan 8.280 nan 0.000 0.619 154 S N -0.347 115.430 115.700 0.128 0.000 2.611 154 S HA 0.234 4.706 4.470 0.002 0.000 0.268 154 S C -2.481 171.867 174.600 -0.419 0.000 1.156 154 S CA -1.285 56.734 58.200 -0.301 0.000 0.817 154 S CB 1.520 64.490 63.200 -0.384 0.000 1.122 154 S HN 0.281 nan 8.310 nan 0.000 0.466 155 P HA -0.019 nan 4.420 nan 0.000 0.218 155 P C 1.656 178.777 177.300 -0.297 0.000 1.148 155 P CA 0.623 63.452 63.100 -0.452 0.000 0.822 155 P CB 0.041 31.439 31.700 -0.503 0.000 0.784 156 L N -0.930 120.079 121.223 -0.356 0.000 2.012 156 L HA -0.202 4.139 4.340 0.002 0.000 0.210 156 L C 2.269 179.033 176.870 -0.176 0.000 1.073 156 L CA 1.771 56.441 54.840 -0.283 0.000 0.748 156 L CB -0.757 41.007 42.059 -0.492 0.000 0.891 156 L HN 0.019 nan 8.230 nan 0.000 0.431 157 S N -0.306 115.325 115.700 -0.114 0.000 2.353 157 S HA -0.237 4.234 4.470 0.002 0.000 0.222 157 S C 1.634 176.245 174.600 0.019 0.000 1.035 157 S CA 1.629 59.853 58.200 0.040 0.000 1.025 157 S CB -0.167 63.167 63.200 0.223 0.000 0.902 157 S HN 0.465 nan 8.310 nan 0.000 0.440 158 E N 0.187 120.382 120.200 -0.007 0.000 2.049 158 E HA -0.211 4.140 4.350 0.002 0.000 0.198 158 E C 0.846 177.423 176.600 -0.038 0.000 1.007 158 E CA 1.184 57.572 56.400 -0.020 0.000 0.809 158 E CB -0.125 29.547 29.700 -0.048 0.000 0.749 158 E HN 0.318 nan 8.360 nan 0.000 0.450 159 D N -2.631 117.734 120.400 -0.059 0.000 3.077 159 D HA -0.235 4.407 4.640 0.002 0.000 0.212 159 D C 0.790 177.065 176.300 -0.042 0.000 1.125 159 D CA 0.844 54.812 54.000 -0.053 0.000 0.970 159 D CB -1.095 39.678 40.800 -0.045 0.000 1.110 159 D HN 0.273 nan 8.370 nan 0.000 0.419 160 A N -0.142 122.652 122.820 -0.043 0.000 1.897 160 A HA 0.464 4.785 4.320 0.002 0.000 0.215 160 A C 2.003 179.566 177.584 -0.036 0.000 1.181 160 A CA 2.053 54.067 52.037 -0.038 0.000 0.620 160 A CB 0.009 18.985 19.000 -0.040 0.000 0.821 160 A HN 1.093 nan 8.150 nan 0.000 0.443 161 G N -3.562 105.214 108.800 -0.040 0.000 4.569 161 G HA2 0.434 4.395 3.960 0.002 0.000 0.221 161 G HA3 0.434 4.395 3.960 0.002 0.000 0.221 161 G C 0.084 174.968 174.900 -0.026 0.000 0.778 161 G CA 0.475 45.560 45.100 -0.026 0.000 1.115 161 G HN 0.845 nan 8.290 nan 0.000 0.774 162 K N 1.100 121.474 120.400 -0.043 0.000 2.263 162 K HA 0.785 5.106 4.320 0.002 0.000 0.282 162 K C 0.028 176.622 176.600 -0.009 0.000 1.089 162 K CA -0.388 55.876 56.287 -0.039 0.000 0.907 162 K CB 0.262 32.727 32.500 -0.059 0.000 1.148 162 K HN 0.404 nan 8.250 nan 0.000 0.470 163 I N 4.613 125.228 120.570 0.075 0.000 2.371 163 I HA 0.227 4.398 4.170 0.002 0.000 0.290 163 I C -2.156 174.028 176.117 0.111 0.000 1.028 163 I CA -2.201 59.158 61.300 0.098 0.000 1.345 163 I CB 1.907 40.005 38.000 0.162 0.000 1.407 163 I HN 0.460 nan 8.210 nan 0.000 0.501 164 P HA 0.130 nan 4.420 nan 0.000 0.282 164 P C -0.117 177.299 177.300 0.193 0.000 1.262 164 P CA -0.270 62.953 63.100 0.205 0.000 0.773 164 P CB 1.115 32.980 31.700 0.274 0.000 0.879 165 L N 3.584 124.906 121.223 0.166 0.000 2.433 165 L HA 0.363 4.704 4.340 0.002 0.000 0.200 165 L C 0.604 177.549 176.870 0.124 0.000 1.059 165 L CA 1.281 56.145 54.840 0.041 0.000 0.835 165 L CB -0.739 41.324 42.059 0.006 0.000 1.076 165 L HN 0.381 nan 8.230 nan 0.000 0.481 166 F N -2.881 117.211 119.950 0.237 0.000 2.662 166 F HA 0.695 5.223 4.527 0.001 0.000 0.312 166 F C -0.580 175.368 175.800 0.247 0.000 1.113 166 F CA -1.685 56.457 58.000 0.237 0.000 0.951 166 F CB 1.111 40.168 39.000 0.095 0.000 1.344 166 F HN -0.285 nan 8.300 nan 0.000 0.462 167 T N 1.238 116.119 114.554 0.545 0.000 2.912 167 T HA 0.522 4.873 4.350 0.002 0.000 0.299 167 T C -1.720 173.093 174.700 0.188 0.000 1.052 167 T CA -0.480 61.663 62.100 0.071 0.000 0.996 167 T CB 0.953 69.283 68.868 -0.897 0.000 1.070 167 T HN 1.086 nan 8.240 nan 0.000 0.465 168 C N 5.061 124.300 119.300 -0.101 0.000 2.281 168 C HA 0.604 5.065 4.460 0.002 0.000 0.323 168 C C 0.013 174.768 174.990 -0.392 0.000 1.270 168 C CA -0.789 57.921 59.018 -0.514 0.000 1.559 168 C CB -0.362 26.657 27.740 -1.202 0.000 2.239 168 C HN 0.949 nan 8.230 nan 0.000 0.488 169 D N 3.740 123.805 120.400 -0.560 0.000 2.417 169 D HA 0.145 4.787 4.640 0.002 0.000 0.250 169 D C 0.470 176.423 176.300 -0.578 0.000 1.166 169 D CA 0.294 53.627 54.000 -1.113 0.000 0.881 169 D CB 1.337 41.070 40.800 -1.779 0.000 1.164 169 D HN 0.433 nan 8.370 nan 0.000 0.467 170 V N 4.134 123.716 119.914 -0.553 0.000 3.380 170 V HA 0.141 4.263 4.120 0.002 0.000 0.307 170 V C -0.076 175.916 176.094 -0.170 0.000 1.434 170 V CA -0.610 61.570 62.300 -0.201 0.000 1.075 170 V CB -0.481 31.234 31.823 -0.181 0.000 0.954 170 V HN 0.518 nan 8.190 nan 0.000 0.444 171 W N 1.294 122.170 121.300 -0.707 0.000 2.209 171 W HA 0.119 4.783 4.660 0.008 0.000 0.344 171 W C 1.604 177.623 176.519 -0.834 0.000 1.285 171 W CA 0.062 56.937 57.345 -0.784 0.000 1.267 171 W CB 0.228 28.947 29.460 -1.234 0.000 1.167 171 W HN 0.229 nan 8.180 nan 0.000 0.574 172 E N 0.489 120.337 120.200 -0.587 0.000 2.204 172 E HA -0.269 4.082 4.350 0.002 0.000 0.195 172 E C 1.945 178.081 176.600 -0.773 0.000 0.990 172 E CA 1.495 57.347 56.400 -0.913 0.000 0.821 172 E CB -0.295 29.049 29.700 -0.594 0.000 0.750 172 E HN 0.679 nan 8.360 nan 0.000 0.477 173 H N -0.303 118.484 119.070 -0.471 0.000 2.457 173 H HA 0.054 4.610 4.556 0.000 0.000 0.297 173 H C 1.944 176.884 175.328 -0.646 0.000 1.092 173 H CA 0.767 56.499 56.048 -0.525 0.000 1.309 173 H CB -0.056 29.259 29.762 -0.745 0.000 1.382 173 H HN 0.136 nan 8.280 nan 0.000 0.535 174 A N 1.210 123.711 122.820 -0.532 0.000 2.015 174 A HA -0.134 4.187 4.320 0.002 0.000 0.219 174 A C 1.596 178.986 177.584 -0.322 0.000 1.163 174 A CA 1.306 53.110 52.037 -0.388 0.000 0.646 174 A CB -0.641 18.168 19.000 -0.318 0.000 0.806 174 A HN 0.801 nan 8.150 nan 0.000 0.448 175 Y N -7.143 112.914 120.300 -0.404 0.000 2.590 175 Y HA 0.397 4.950 4.550 0.004 0.000 0.263 175 Y C 1.458 177.323 175.900 -0.059 0.000 1.069 175 Y CA -0.663 57.226 58.100 -0.351 0.000 1.242 175 Y CB -0.356 37.609 38.460 -0.825 0.000 1.357 175 Y HN 0.036 nan 8.280 nan 0.000 0.556 176 Y N 1.744 121.824 120.300 -0.366 0.000 2.224 176 Y HA -0.090 4.469 4.550 0.014 0.000 0.289 176 Y C 1.868 177.734 175.900 -0.056 0.000 1.146 176 Y CA 1.910 59.888 58.100 -0.203 0.000 1.182 176 Y CB -0.064 38.223 38.460 -0.288 0.000 0.983 176 Y HN 0.220 nan 8.280 nan 0.000 0.524 177 L N -0.581 120.647 121.223 0.008 0.000 2.275 177 L HA -0.163 4.178 4.340 0.002 0.000 0.215 177 L C 1.293 178.116 176.870 -0.078 0.000 1.119 177 L CA 1.064 55.894 54.840 -0.018 0.000 0.790 177 L CB -0.259 41.813 42.059 0.023 0.000 0.919 177 L HN 0.205 nan 8.230 nan 0.000 0.443 178 D N -1.771 118.571 120.400 -0.096 0.000 2.525 178 D HA -0.011 4.630 4.640 0.002 0.000 0.248 178 D C 1.253 177.232 176.300 -0.535 0.000 1.000 178 D CA 0.947 54.773 54.000 -0.290 0.000 0.923 178 D CB 0.287 40.937 40.800 -0.249 0.000 1.101 178 D HN 0.257 nan 8.370 nan 0.000 0.493 179 Y N 0.372 120.645 120.300 -0.044 0.000 2.527 179 Y HA 0.162 4.712 4.550 0.001 0.000 0.247 179 Y C 0.813 176.566 175.900 -0.246 0.000 1.138 179 Y CA -0.422 57.626 58.100 -0.088 0.000 1.228 179 Y CB 0.482 38.937 38.460 -0.010 0.000 1.252 179 Y HN -0.288 nan 8.280 nan 0.000 0.531 180 Q N -0.059 119.526 119.800 -0.359 0.000 2.059 180 Q HA -0.351 3.990 4.340 0.002 0.000 0.424 180 Q C 1.776 177.567 176.000 -0.348 0.000 0.752 180 Q CA 2.250 57.462 55.803 -0.984 0.000 0.867 180 Q CB -1.261 27.137 28.738 -0.567 0.000 3.364 180 Q HN 0.693 nan 8.270 nan 0.000 0.848 181 H N 0.169 119.203 119.070 -0.062 0.000 2.521 181 H HA 0.024 4.581 4.556 0.001 0.000 0.286 181 H C 0.205 175.613 175.328 0.132 0.000 1.034 181 H CA 1.400 57.566 56.048 0.198 0.000 1.278 181 H CB -0.171 29.675 29.762 0.141 0.000 1.386 181 H HN 0.399 nan 8.280 nan 0.000 0.567 182 D N 1.620 121.656 120.400 -0.607 0.000 2.608 182 D HA 0.019 4.660 4.640 0.002 0.000 0.224 182 D C 1.599 177.717 176.300 -0.303 0.000 1.123 182 D CA -0.148 53.595 54.000 -0.428 0.000 1.030 182 D CB -0.128 40.419 40.800 -0.423 0.000 1.093 182 D HN 0.320 nan 8.370 nan 0.000 0.497 183 R N 2.025 122.305 120.500 -0.367 0.000 2.075 183 R HA -0.160 4.181 4.340 0.002 0.000 0.232 183 R C 1.878 177.940 176.300 -0.396 0.000 1.126 183 R CA 1.304 57.003 56.100 -0.667 0.000 0.963 183 R CB -0.037 29.889 30.300 -0.623 0.000 0.858 183 R HN 0.364 nan 8.270 nan 0.000 0.435 184 A N 1.073 123.739 122.820 -0.256 0.000 1.915 184 A HA -0.270 4.051 4.320 0.002 0.000 0.220 184 A C 2.389 179.853 177.584 -0.199 0.000 1.198 184 A CA 2.243 54.167 52.037 -0.189 0.000 0.647 184 A CB -0.998 17.928 19.000 -0.122 0.000 0.825 184 A HN 0.582 nan 8.150 nan 0.000 0.456 185 A N -1.516 121.174 122.820 -0.216 0.000 1.883 185 A HA -0.144 4.177 4.320 0.002 0.000 0.217 185 A C 2.168 179.434 177.584 -0.530 0.000 1.186 185 A CA 1.894 53.792 52.037 -0.231 0.000 0.624 185 A CB -0.939 18.023 19.000 -0.062 0.000 0.822 185 A HN 0.900 nan 8.150 nan 0.000 0.444 186 Y N 0.265 119.964 120.300 -1.001 0.000 2.128 186 Y HA -0.207 4.346 4.550 0.004 0.000 0.284 186 Y C 1.890 177.601 175.900 -0.316 0.000 1.154 186 Y CA 1.687 59.210 58.100 -0.961 0.000 1.149 186 Y CB -0.487 37.531 38.460 -0.737 0.000 0.976 186 Y HN 0.180 nan 8.280 nan 0.000 0.505 187 L N 0.317 121.312 121.223 -0.379 0.000 1.989 187 L HA -0.233 4.108 4.340 0.002 0.000 0.211 187 L C 2.724 179.649 176.870 0.092 0.000 1.071 187 L CA 2.726 57.448 54.840 -0.198 0.000 0.749 187 L CB -1.840 40.114 42.059 -0.174 0.000 0.890 187 L HN 0.495 nan 8.230 nan 0.000 0.431 188 T N -2.495 112.068 114.554 0.017 0.000 2.788 188 T HA -0.183 4.168 4.350 0.002 0.000 0.268 188 T C 1.965 176.730 174.700 0.109 0.000 1.044 188 T CA 1.141 63.279 62.100 0.063 0.000 1.139 188 T CB -0.323 68.542 68.868 -0.004 0.000 0.867 188 T HN 0.311 nan 8.240 nan 0.000 0.454 189 R N -0.473 120.059 120.500 0.052 0.000 2.093 189 R HA 0.118 4.459 4.340 0.002 0.000 0.224 189 R C 2.210 178.556 176.300 0.077 0.000 1.101 189 R CA 0.970 57.113 56.100 0.072 0.000 0.979 189 R CB -0.552 29.799 30.300 0.085 0.000 0.877 189 R HN 0.507 nan 8.270 nan 0.000 0.441 190 W N 1.004 122.209 121.300 -0.159 0.000 2.321 190 W HA -0.248 4.416 4.660 0.006 0.000 0.306 190 W C 1.448 177.848 176.519 -0.198 0.000 1.217 190 W CA 1.086 58.296 57.345 -0.225 0.000 1.257 190 W CB -0.330 28.850 29.460 -0.466 0.000 1.145 190 W HN 0.110 nan 8.180 nan 0.000 0.509 191 W N 1.438 122.677 121.300 -0.102 0.000 2.313 191 W HA -0.311 4.349 4.660 0.001 0.000 0.293 191 W C 2.986 179.262 176.519 -0.406 0.000 1.216 191 W CA 3.415 60.558 57.345 -0.337 0.000 1.223 191 W CB -0.774 28.600 29.460 -0.143 0.000 1.138 191 W HN 0.051 nan 8.180 nan 0.000 0.535 192 S N -0.922 114.720 115.700 -0.097 0.000 2.507 192 S HA -0.120 4.351 4.470 0.002 0.000 0.235 192 S C 1.522 175.927 174.600 -0.324 0.000 0.988 192 S CA 1.187 59.315 58.200 -0.120 0.000 0.944 192 S CB -0.698 62.486 63.200 -0.026 0.000 0.762 192 S HN 0.332 nan 8.310 nan 0.000 0.526 193 L N 0.484 121.350 121.223 -0.596 0.000 2.607 193 L HA 0.417 4.758 4.340 0.002 0.000 0.228 193 L C 0.447 176.777 176.870 -0.899 0.000 1.123 193 L CA -0.203 54.231 54.840 -0.677 0.000 0.890 193 L CB -0.375 41.252 42.059 -0.721 0.000 1.103 193 L HN 0.224 nan 8.230 nan 0.000 0.468 194 I N 1.503 121.341 120.570 -1.219 0.000 2.741 194 I HA -0.189 3.982 4.170 0.002 0.000 0.288 194 I C 0.862 176.319 176.117 -1.099 0.000 1.192 194 I CA 0.635 61.020 61.300 -1.525 0.000 1.426 194 I CB 0.058 36.744 38.000 -2.190 0.000 1.367 194 I HN 0.256 nan 8.210 nan 0.000 0.563 195 N N 5.944 124.193 118.700 -0.752 0.000 2.605 195 N HA 0.046 4.787 4.740 0.002 0.000 0.258 195 N C 0.611 175.983 175.510 -0.229 0.000 1.156 195 N CA -0.380 52.464 53.050 -0.344 0.000 1.008 195 N CB 0.359 38.771 38.487 -0.125 0.000 1.354 195 N HN 0.512 nan 8.380 nan 0.000 0.509 196 W N 1.427 122.699 121.300 -0.047 0.000 2.342 196 W HA -0.137 4.525 4.660 0.003 0.000 0.297 196 W C 2.187 178.741 176.519 0.059 0.000 1.213 196 W CA -0.021 57.332 57.345 0.014 0.000 1.251 196 W CB 0.063 29.506 29.460 -0.028 0.000 1.136 196 W HN 0.504 nan 8.180 nan 0.000 0.526 197 E N 0.056 120.410 120.200 0.257 0.000 2.049 197 E HA -0.249 4.102 4.350 0.002 0.000 0.198 197 E C 1.900 178.624 176.600 0.208 0.000 1.007 197 E CA 1.494 58.009 56.400 0.191 0.000 0.809 197 E CB -1.036 28.751 29.700 0.146 0.000 0.749 197 E HN 0.281 nan 8.360 nan 0.000 0.450 198 F N 1.203 121.187 119.950 0.056 0.000 2.069 198 F HA -0.218 4.310 4.527 0.002 0.000 0.298 198 F C 2.255 178.112 175.800 0.094 0.000 1.113 198 F CA 1.654 59.689 58.000 0.058 0.000 1.214 198 F CB -0.872 38.147 39.000 0.032 0.000 0.978 198 F HN 0.013 nan 8.300 nan 0.000 0.474 199 A N 0.032 122.904 122.820 0.086 0.000 1.869 199 A HA -0.336 3.986 4.320 0.002 0.000 0.218 199 A C 2.284 179.872 177.584 0.008 0.000 1.203 199 A CA 2.285 54.346 52.037 0.040 0.000 0.638 199 A CB -1.545 17.594 19.000 0.232 0.000 0.831 199 A HN 0.613 nan 8.150 nan 0.000 0.450 200 D N -0.708 119.752 120.400 0.099 0.000 2.117 200 D HA -0.161 4.480 4.640 0.002 0.000 0.197 200 D C 2.105 178.391 176.300 -0.024 0.000 0.987 200 D CA 1.693 55.728 54.000 0.059 0.000 0.829 200 D CB -0.118 40.741 40.800 0.099 0.000 0.961 200 D HN 0.400 nan 8.370 nan 0.000 0.460 201 S N -0.015 115.669 115.700 -0.028 0.000 2.465 201 S HA -0.127 4.344 4.470 0.002 0.000 0.241 201 S C 1.505 176.028 174.600 -0.129 0.000 1.000 201 S CA 0.858 59.026 58.200 -0.053 0.000 0.964 201 S CB -0.345 62.859 63.200 0.007 0.000 0.763 201 S HN 0.260 nan 8.310 nan 0.000 0.512 202 N N 0.775 119.348 118.700 -0.212 0.000 2.412 202 N HA 0.108 4.849 4.740 0.002 0.000 0.184 202 N C 0.301 175.744 175.510 -0.112 0.000 1.101 202 N CA -0.006 52.917 53.050 -0.211 0.000 0.881 202 N CB -0.193 38.098 38.487 -0.326 0.000 0.969 202 N HN 0.308 nan 8.380 nan 0.000 0.459 203 L N 0.000 121.149 121.223 -0.124 0.000 2.949 203 L HA 0.000 4.341 4.340 0.002 0.000 0.249 203 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 203 L CB 0.000 41.903 42.059 -0.261 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502