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 1um5_1_H DATA FIRST_RESID 3 DATA SEQUENCE VQLQQSGPVL VKPGGSVKMS cKASEYTLTS YLFQWVKQKS GQGLEWIGYI DATA SEQUENCE YPYNGGTRYN EKFRGKATLT SDKSSNTAYL ELSSLTSEDS AVYYcARSSM DATA SEQUENCE SDPGANWGPG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.070 176.094 -0.040 0.000 1.182 3 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 3 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 4 Q N 1.236 121.009 119.800 -0.046 0.000 2.339 4 Q HA 0.746 5.085 4.340 -0.001 0.000 0.268 4 Q C -1.526 174.453 176.000 -0.035 0.000 1.027 4 Q CA -0.733 55.054 55.803 -0.026 0.000 0.759 4 Q CB 2.507 31.240 28.738 -0.008 0.000 1.244 4 Q HN 0.571 nan 8.270 nan 0.000 0.464 5 L N 2.489 123.696 121.223 -0.027 0.000 2.312 5 L HA 0.360 4.700 4.340 -0.001 0.000 0.281 5 L C 0.203 177.070 176.870 -0.005 0.000 1.070 5 L CA -0.678 54.146 54.840 -0.027 0.000 0.805 5 L CB 1.371 43.406 42.059 -0.042 0.000 1.174 5 L HN 0.472 nan 8.230 nan 0.000 0.434 6 Q N 3.513 123.307 119.800 -0.010 0.000 2.274 6 Q HA 0.503 4.842 4.340 -0.001 0.000 0.260 6 Q C -1.062 174.931 176.000 -0.011 0.000 0.974 6 Q CA -0.443 55.358 55.803 -0.004 0.000 0.876 6 Q CB 2.823 31.559 28.738 -0.003 0.000 1.297 6 Q HN 0.557 nan 8.270 nan 0.000 0.446 7 Q N 0.444 120.247 119.800 0.005 0.000 2.397 7 Q HA 0.418 4.757 4.340 -0.001 0.000 0.275 7 Q C -0.547 175.471 176.000 0.030 0.000 1.090 7 Q CA -0.619 55.196 55.803 0.018 0.000 0.809 7 Q CB 2.381 31.133 28.738 0.024 0.000 1.362 7 Q HN 0.800 nan 8.270 nan 0.000 0.431 8 S N 0.076 115.807 115.700 0.052 0.000 2.580 8 S HA 0.389 4.859 4.470 -0.001 0.000 0.266 8 S C 0.597 175.213 174.600 0.027 0.000 1.354 8 S CA -0.355 57.871 58.200 0.044 0.000 1.008 8 S CB 0.587 63.825 63.200 0.064 0.000 0.898 8 S HN 0.702 nan 8.310 nan 0.000 0.555 9 G N 0.722 109.527 108.800 0.009 0.000 2.651 9 G HA2 0.485 4.445 3.960 -0.001 0.000 0.260 9 G HA3 0.485 4.445 3.960 -0.001 0.000 0.260 9 G C -2.438 172.452 174.900 -0.017 0.000 1.216 9 G CA -1.492 43.600 45.100 -0.013 0.000 0.913 9 G HN 0.693 nan 8.290 nan 0.000 0.535 10 P HA 0.278 nan 4.420 nan 0.000 0.269 10 P C -0.800 176.470 177.300 -0.050 0.000 1.215 10 P CA -0.123 62.950 63.100 -0.044 0.000 0.780 10 P CB 1.414 33.068 31.700 -0.076 0.000 0.898 11 V N 3.053 122.947 119.914 -0.033 0.000 2.808 11 V HA 0.260 4.379 4.120 -0.001 0.000 0.308 11 V C -0.300 175.783 176.094 -0.018 0.000 1.099 11 V CA -0.818 61.466 62.300 -0.028 0.000 0.920 11 V CB 2.167 33.980 31.823 -0.016 0.000 1.014 11 V HN 0.436 nan 8.190 nan 0.000 0.425 12 L N 5.718 126.934 121.223 -0.011 0.000 2.282 12 L HA 0.888 5.228 4.340 -0.001 0.000 0.288 12 L C -0.658 176.238 176.870 0.043 0.000 1.033 12 L CA 0.086 54.941 54.840 0.025 0.000 0.807 12 L CB 1.541 43.631 42.059 0.051 0.000 1.209 12 L HN 0.534 nan 8.230 nan 0.000 0.423 13 V N 5.231 125.179 119.914 0.057 0.000 3.007 13 V HA 0.564 4.684 4.120 -0.001 0.000 0.311 13 V C -0.699 175.434 176.094 0.064 0.000 1.120 13 V CA -0.832 61.495 62.300 0.046 0.000 0.980 13 V CB 2.402 34.237 31.823 0.020 0.000 1.033 13 V HN 0.867 nan 8.190 nan 0.000 0.429 14 K N 5.203 125.633 120.400 0.050 0.000 2.118 14 K HA 0.500 4.819 4.320 -0.001 0.000 0.264 14 K C -2.590 174.035 176.600 0.042 0.000 1.000 14 K CA -1.644 54.675 56.287 0.053 0.000 0.929 14 K CB 0.908 33.433 32.500 0.041 0.000 1.021 14 K HN 0.482 nan 8.250 nan 0.000 0.463 15 P HA -0.056 nan 4.420 nan 0.000 0.265 15 P C 0.581 177.894 177.300 0.022 0.000 1.193 15 P CA 0.667 63.789 63.100 0.036 0.000 0.765 15 P CB 0.485 32.207 31.700 0.037 0.000 0.823 16 G N 1.312 110.122 108.800 0.016 0.000 2.199 16 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.254 16 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.254 16 G C 0.591 175.490 174.900 -0.002 0.000 0.982 16 G CA 0.041 45.144 45.100 0.005 0.000 0.632 16 G HN 0.889 nan 8.290 nan 0.000 0.529 17 G N -0.377 108.423 108.800 0.001 0.000 2.574 17 G HA2 0.820 4.779 3.960 -0.001 0.000 0.248 17 G HA3 0.820 4.779 3.960 -0.001 0.000 0.248 17 G C 0.268 175.156 174.900 -0.021 0.000 1.422 17 G CA 0.831 45.925 45.100 -0.010 0.000 1.051 17 G HN 1.737 nan 8.290 nan 0.000 0.560 18 S N -2.844 112.836 115.700 -0.033 0.000 2.618 18 S HA 0.719 5.189 4.470 -0.001 0.000 0.277 18 S C -1.411 173.152 174.600 -0.062 0.000 1.138 18 S CA -0.748 57.420 58.200 -0.053 0.000 0.844 18 S CB 1.896 65.056 63.200 -0.067 0.000 1.127 18 S HN 1.305 nan 8.310 nan 0.000 0.474 19 V N 0.475 120.333 119.914 -0.093 0.000 2.971 19 V HA 0.806 4.925 4.120 -0.001 0.000 0.309 19 V C -1.647 174.363 176.094 -0.140 0.000 1.130 19 V CA -0.606 61.631 62.300 -0.104 0.000 0.964 19 V CB 2.063 33.822 31.823 -0.106 0.000 1.029 19 V HN 1.131 nan 8.190 nan 0.000 0.427 20 K N 6.884 127.214 120.400 -0.117 0.000 2.507 20 K HA 0.723 5.043 4.320 -0.001 0.000 0.251 20 K C -0.898 175.671 176.600 -0.052 0.000 0.943 20 K CA -0.708 55.507 56.287 -0.120 0.000 0.794 20 K CB 1.739 34.161 32.500 -0.129 0.000 1.188 20 K HN 0.866 nan 8.250 nan 0.000 0.428 21 M N 0.749 120.325 119.600 -0.040 0.000 2.716 21 M HA 0.578 5.057 4.480 -0.001 0.000 0.307 21 M C -0.715 175.706 176.300 0.202 0.000 1.223 21 M CA -0.716 54.625 55.300 0.069 0.000 0.871 21 M CB 1.960 34.587 32.600 0.046 0.000 1.739 21 M HN 0.518 nan 8.290 nan 0.000 0.475 22 S N 0.468 116.302 115.700 0.223 0.000 2.638 22 S HA 0.824 5.294 4.470 -0.001 0.000 0.302 22 S C -1.109 173.562 174.600 0.117 0.000 1.096 22 S CA -0.735 57.536 58.200 0.118 0.000 0.953 22 S CB 1.948 65.148 63.200 -0.001 0.000 1.107 22 S HN 1.045 nan 8.310 nan 0.000 0.503 23 c N 2.237 120.808 118.600 -0.047 0.000 2.608 23 c HA 0.869 5.439 4.570 -0.001 0.000 0.325 23 c C -1.518 172.431 174.090 -0.235 0.000 1.147 23 c CA -0.391 55.857 56.329 -0.134 0.000 1.359 23 c CB 0.413 42.755 42.510 -0.280 0.000 1.912 23 c HN 1.215 nan 8.230 nan 0.000 0.466 24 K N 4.551 124.881 120.400 -0.118 0.000 2.532 24 K HA 0.820 5.139 4.320 -0.001 0.000 0.265 24 K C -0.890 175.715 176.600 0.009 0.000 0.948 24 K CA -0.496 55.743 56.287 -0.081 0.000 0.842 24 K CB 1.636 34.084 32.500 -0.086 0.000 1.392 24 K HN 0.833 nan 8.250 nan 0.000 0.436 25 A N 0.874 123.726 122.820 0.053 0.000 2.388 25 A HA 0.223 4.543 4.320 -0.001 0.000 0.257 25 A C 0.947 178.528 177.584 -0.006 0.000 1.095 25 A CA -0.222 51.816 52.037 0.001 0.000 0.791 25 A CB 1.100 20.085 19.000 -0.025 0.000 1.029 25 A HN 0.818 nan 8.150 nan 0.000 0.489 26 S N 0.359 116.046 115.700 -0.022 0.000 2.436 26 S HA -0.006 4.463 4.470 -0.001 0.000 0.228 26 S C 0.442 175.051 174.600 0.015 0.000 1.014 26 S CA 1.138 59.339 58.200 0.002 0.000 0.950 26 S CB -0.310 62.890 63.200 -0.000 0.000 0.784 26 S HN 0.762 nan 8.310 nan 0.000 0.504 27 E N 1.086 121.257 120.200 -0.049 0.000 2.204 27 E HA 0.338 4.688 4.350 -0.001 0.000 0.276 27 E C -0.627 175.843 176.600 -0.217 0.000 0.974 27 E CA -0.850 55.465 56.400 -0.142 0.000 0.815 27 E CB 0.218 29.742 29.700 -0.293 0.000 1.119 27 E HN 0.458 nan 8.360 nan 0.000 0.393 28 Y N 0.115 120.442 120.300 0.045 0.000 2.721 28 Y HA 0.194 4.744 4.550 -0.001 0.000 0.329 28 Y C 0.566 176.511 175.900 0.074 0.000 1.211 28 Y CA -0.023 58.110 58.100 0.055 0.000 1.512 28 Y CB 0.147 38.631 38.460 0.040 0.000 1.249 28 Y HN 0.380 nan 8.280 nan 0.000 0.549 29 T N 2.685 117.209 114.554 -0.050 0.000 3.221 29 T HA 0.095 4.445 4.350 -0.001 0.000 0.250 29 T C 0.474 175.201 174.700 0.045 0.000 0.988 29 T CA 0.406 62.486 62.100 -0.033 0.000 1.163 29 T CB 0.072 69.023 68.868 0.138 0.000 1.098 29 T HN 0.570 nan 8.240 nan 0.000 0.422 30 L N 0.226 121.496 121.223 0.077 0.000 4.610 30 L HA -0.138 4.202 4.340 -0.001 0.000 0.397 30 L C 0.463 177.307 176.870 -0.043 0.000 0.806 30 L CA 0.944 55.809 54.840 0.042 0.000 2.169 30 L CB -3.201 38.889 42.059 0.052 0.000 1.402 30 L HN 0.343 nan 8.230 nan 0.000 0.603 31 T N 0.566 115.046 114.554 -0.123 0.000 2.899 31 T HA 0.313 4.663 4.350 -0.001 0.000 0.295 31 T C 0.908 175.286 174.700 -0.536 0.000 1.033 31 T CA 0.147 62.029 62.100 -0.363 0.000 1.084 31 T CB 1.292 69.834 68.868 -0.543 0.000 0.979 31 T HN 0.184 nan 8.240 nan 0.000 0.532 32 S N 2.300 117.712 115.700 -0.480 0.000 2.416 32 S HA 0.298 4.767 4.470 -0.001 0.000 0.302 32 S C -0.813 173.588 174.600 -0.331 0.000 1.120 32 S CA -0.371 57.650 58.200 -0.299 0.000 1.067 32 S CB -0.460 62.605 63.200 -0.226 0.000 1.057 32 S HN 0.424 nan 8.310 nan 0.000 0.518 33 Y N 1.674 122.021 120.300 0.079 0.000 2.496 33 Y HA 0.623 5.172 4.550 -0.001 0.000 0.331 33 Y C 0.018 175.927 175.900 0.015 0.000 1.140 33 Y CA -1.325 56.726 58.100 -0.081 0.000 1.166 33 Y CB 0.740 38.981 38.460 -0.365 0.000 1.249 33 Y HN 0.404 nan 8.280 nan 0.000 0.479 34 L N 2.164 123.375 121.223 -0.020 0.000 2.307 34 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 34 L C -1.746 174.991 176.870 -0.223 0.000 1.023 34 L CA -0.726 54.096 54.840 -0.031 0.000 0.810 34 L CB 0.328 42.223 42.059 -0.273 0.000 1.231 34 L HN 0.379 nan 8.230 nan 0.000 0.423 35 F N 3.886 123.928 119.950 0.154 0.000 2.411 35 F HA 0.529 5.056 4.527 -0.000 0.000 0.352 35 F C 0.277 176.150 175.800 0.121 0.000 1.123 35 F CA -0.476 57.556 58.000 0.053 0.000 1.044 35 F CB 1.303 40.367 39.000 0.107 0.000 1.135 35 F HN 0.385 nan 8.300 nan 0.000 0.461 36 Q N 2.750 122.579 119.800 0.049 0.000 2.245 36 Q HA 0.321 4.660 4.340 -0.001 0.000 0.256 36 Q C -1.359 174.644 176.000 0.005 0.000 0.942 36 Q CA -0.484 55.437 55.803 0.195 0.000 0.896 36 Q CB 2.351 31.156 28.738 0.112 0.000 1.272 36 Q HN 0.678 nan 8.270 nan 0.000 0.442 37 W N 0.902 122.242 121.300 0.066 0.000 2.702 37 W HA 0.596 5.256 4.660 -0.000 0.000 0.331 37 W C -0.759 175.781 176.519 0.036 0.000 1.049 37 W CA -0.505 56.856 57.345 0.026 0.000 1.230 37 W CB 1.591 31.019 29.460 -0.053 0.000 1.408 37 W HN 0.181 nan 8.180 nan 0.000 0.492 38 V N 2.798 122.958 119.914 0.410 0.000 2.789 38 V HA 0.449 4.569 4.120 -0.001 0.000 0.311 38 V C -0.584 175.754 176.094 0.406 0.000 1.073 38 V CA -1.558 60.987 62.300 0.408 0.000 0.921 38 V CB 1.917 34.036 31.823 0.494 0.000 1.009 38 V HN 0.420 nan 8.190 nan 0.000 0.426 39 K N 3.153 123.732 120.400 0.298 0.000 2.182 39 K HA 0.660 4.980 4.320 -0.001 0.000 0.262 39 K C -0.902 175.767 176.600 0.114 0.000 0.957 39 K CA -0.561 55.778 56.287 0.087 0.000 0.842 39 K CB 1.684 34.292 32.500 0.181 0.000 1.099 39 K HN 0.775 nan 8.250 nan 0.000 0.438 40 Q N 4.144 123.948 119.800 0.007 0.000 2.294 40 Q HA 0.218 4.558 4.340 -0.001 0.000 0.264 40 Q C -1.313 174.682 176.000 -0.008 0.000 0.992 40 Q CA -0.733 55.112 55.803 0.070 0.000 0.747 40 Q CB 1.367 30.225 28.738 0.199 0.000 1.262 40 Q HN 0.492 nan 8.270 nan 0.000 0.452 41 K N 1.427 121.833 120.400 0.010 0.000 2.237 41 K HA 0.150 4.470 4.320 -0.001 0.000 0.270 41 K C 0.015 176.631 176.600 0.028 0.000 1.015 41 K CA -0.208 56.085 56.287 0.010 0.000 0.949 41 K CB 1.219 33.736 32.500 0.028 0.000 0.976 41 K HN 0.553 nan 8.250 nan 0.000 0.472 42 S N 0.891 116.609 115.700 0.030 0.000 2.784 42 S HA 0.019 4.488 4.470 -0.001 0.000 0.322 42 S C 1.162 175.787 174.600 0.042 0.000 1.234 42 S CA 1.184 59.406 58.200 0.037 0.000 1.064 42 S CB -0.595 62.631 63.200 0.044 0.000 0.787 42 S HN 0.842 nan 8.310 nan 0.000 0.506 43 G N 3.666 112.491 108.800 0.041 0.000 2.166 43 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 43 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 43 G C 0.077 174.997 174.900 0.035 0.000 0.986 43 G CA 0.907 46.030 45.100 0.038 0.000 0.683 43 G HN 0.746 nan 8.290 nan 0.000 0.527 44 Q N -1.020 118.803 119.800 0.038 0.000 2.699 44 Q HA 0.654 4.994 4.340 -0.001 0.000 0.240 44 Q C 1.089 177.113 176.000 0.041 0.000 1.033 44 Q CA -0.605 55.220 55.803 0.038 0.000 0.938 44 Q CB 1.044 29.806 28.738 0.040 0.000 1.312 44 Q HN 0.323 nan 8.270 nan 0.000 0.507 45 G N -0.145 108.682 108.800 0.046 0.000 2.543 45 G HA2 0.550 4.509 3.960 -0.001 0.000 0.267 45 G HA3 0.550 4.509 3.960 -0.001 0.000 0.267 45 G C -0.824 174.122 174.900 0.077 0.000 1.406 45 G CA -0.668 44.461 45.100 0.050 0.000 1.048 45 G HN 0.312 nan 8.290 nan 0.000 0.548 46 L N -0.150 121.128 121.223 0.092 0.000 2.317 46 L HA 0.543 4.883 4.340 -0.001 0.000 0.281 46 L C -0.190 176.797 176.870 0.194 0.000 1.024 46 L CA -0.483 54.445 54.840 0.146 0.000 0.810 46 L CB 1.963 44.102 42.059 0.134 0.000 1.240 46 L HN 0.568 nan 8.230 nan 0.000 0.427 47 E N 1.990 122.344 120.200 0.257 0.000 2.246 47 E HA 0.165 4.515 4.350 -0.001 0.000 0.266 47 E C -1.671 175.186 176.600 0.429 0.000 0.880 47 E CA -0.789 55.803 56.400 0.322 0.000 0.762 47 E CB 1.708 31.590 29.700 0.303 0.000 1.180 47 E HN 0.478 nan 8.360 nan 0.000 0.416 48 W N 6.367 127.822 121.300 0.258 0.000 2.216 48 W HA 0.234 4.894 4.660 -0.001 0.000 0.326 48 W C -0.144 176.540 176.519 0.275 0.000 1.319 48 W CA -0.043 57.447 57.345 0.241 0.000 1.213 48 W CB 0.518 30.092 29.460 0.190 0.000 1.171 48 W HN 0.662 nan 8.180 nan 0.000 0.557 49 I N 4.049 124.305 120.570 -0.522 0.000 2.947 49 I HA 0.412 4.581 4.170 -0.001 0.000 0.263 49 I C 1.314 176.686 176.117 -1.241 0.000 1.130 49 I CA 0.662 61.479 61.300 -0.805 0.000 1.448 49 I CB -0.268 37.355 38.000 -0.629 0.000 1.222 49 I HN 0.564 nan 8.210 nan 0.000 0.453 50 G N -0.123 107.750 108.800 -1.545 0.000 2.313 50 G HA2 0.336 4.295 3.960 -0.001 0.000 0.296 50 G HA3 0.336 4.295 3.960 -0.001 0.000 0.296 50 G C -2.054 172.659 174.900 -0.312 0.000 1.356 50 G CA -0.558 43.765 45.100 -1.296 0.000 0.833 50 G HN 0.079 nan 8.290 nan 0.000 0.552 51 Y N -1.177 119.099 120.300 -0.040 0.000 2.602 51 Y HA 0.889 5.439 4.550 -0.000 0.000 0.342 51 Y C -0.920 175.033 175.900 0.088 0.000 1.029 51 Y CA -2.317 55.901 58.100 0.198 0.000 1.080 51 Y CB 1.974 40.603 38.460 0.283 0.000 1.284 51 Y HN 0.865 nan 8.280 nan 0.000 0.485 52 I N 2.298 123.226 120.570 0.596 0.000 2.533 52 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 52 I C -2.161 174.342 176.117 0.643 0.000 1.056 52 I CA -1.311 60.288 61.300 0.499 0.000 1.057 52 I CB 1.729 39.913 38.000 0.307 0.000 1.240 52 I HN 0.778 nan 8.210 nan 0.000 0.423 53 Y N 9.256 129.795 120.300 0.397 0.000 2.587 53 Y HA 0.451 5.001 4.550 -0.001 0.000 0.328 53 Y C -1.890 174.171 175.900 0.268 0.000 0.980 53 Y CA -2.510 55.763 58.100 0.289 0.000 1.272 53 Y CB 1.261 39.842 38.460 0.201 0.000 1.094 53 Y HN 0.556 nan 8.280 nan 0.000 0.503 54 P HA -0.266 nan 4.420 nan 0.000 0.218 54 P C 1.155 178.395 177.300 -0.099 0.000 1.146 54 P CA 1.382 64.538 63.100 0.094 0.000 0.813 54 P CB -0.076 31.730 31.700 0.176 0.000 0.778 55 Y N 2.287 122.286 120.300 -0.503 0.000 2.102 55 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 55 Y C 1.348 177.050 175.900 -0.331 0.000 1.178 55 Y CA 2.298 60.081 58.100 -0.529 0.000 1.146 55 Y CB -0.638 37.264 38.460 -0.929 0.000 0.968 55 Y HN 0.087 nan 8.280 nan 0.000 0.504 56 N N -1.783 116.664 118.700 -0.422 0.000 2.160 56 N HA 0.203 4.943 4.740 -0.001 0.000 0.226 56 N C 1.091 176.567 175.510 -0.057 0.000 1.256 56 N CA 0.567 53.465 53.050 -0.253 0.000 0.890 56 N CB 0.345 38.777 38.487 -0.091 0.000 1.116 56 N HN 0.373 nan 8.380 nan 0.000 0.517 57 G N -0.757 108.038 108.800 -0.008 0.000 2.184 57 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.264 57 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.264 57 G C 0.484 175.470 174.900 0.144 0.000 0.975 57 G CA 0.059 45.197 45.100 0.064 0.000 0.642 57 G HN 0.788 nan 8.290 nan 0.000 0.536 58 G N 0.230 109.174 108.800 0.239 0.000 2.353 58 G HA2 0.585 4.545 3.960 -0.001 0.000 0.239 58 G HA3 0.585 4.545 3.960 -0.001 0.000 0.239 58 G C 0.394 175.485 174.900 0.319 0.000 1.295 58 G CA 1.418 46.711 45.100 0.322 0.000 0.884 58 G HN 1.612 nan 8.290 nan 0.000 0.537 59 T N -0.841 113.751 114.554 0.064 0.000 2.883 59 T HA 0.775 5.124 4.350 -0.001 0.000 0.301 59 T C -0.619 173.636 174.700 -0.741 0.000 1.158 59 T CA -1.086 60.803 62.100 -0.352 0.000 1.007 59 T CB 2.556 71.236 68.868 -0.314 0.000 1.186 59 T HN 0.791 nan 8.240 nan 0.000 0.499 60 R N 0.575 120.295 120.500 -1.301 0.000 2.594 60 R HA 0.586 4.926 4.340 -0.001 0.000 0.265 60 R C -2.079 173.664 176.300 -0.928 0.000 1.070 60 R CA -0.792 54.800 56.100 -0.846 0.000 0.909 60 R CB 1.669 31.600 30.300 -0.614 0.000 1.243 60 R HN 0.791 nan 8.270 nan 0.000 0.455 61 Y N 0.966 121.160 120.300 -0.177 0.000 2.499 61 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 61 Y C 0.147 176.016 175.900 -0.052 0.000 0.987 61 Y CA -1.077 56.868 58.100 -0.257 0.000 1.044 61 Y CB 1.624 39.976 38.460 -0.181 0.000 1.245 61 Y HN 0.486 nan 8.280 nan 0.000 0.461 62 N N 2.311 121.026 118.700 0.024 0.000 2.468 62 N HA -0.040 4.700 4.740 -0.001 0.000 0.265 62 N C 0.736 176.446 175.510 0.332 0.000 1.199 62 N CA 0.349 53.602 53.050 0.338 0.000 0.928 62 N CB 0.834 39.578 38.487 0.427 0.000 1.059 62 N HN 0.711 nan 8.380 nan 0.000 0.467 63 E N 2.940 123.298 120.200 0.264 0.000 2.333 63 E HA -0.146 4.203 4.350 -0.001 0.000 0.198 63 E C 0.893 177.574 176.600 0.135 0.000 1.007 63 E CA 0.755 57.262 56.400 0.178 0.000 0.845 63 E CB 0.179 29.960 29.700 0.135 0.000 0.766 63 E HN 0.569 nan 8.360 nan 0.000 0.507 64 K N -0.022 120.459 120.400 0.135 0.000 2.280 64 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 64 K C 1.594 178.084 176.600 -0.184 0.000 1.047 64 K CA 0.545 56.812 56.287 -0.033 0.000 0.942 64 K CB -0.333 32.112 32.500 -0.091 0.000 0.739 64 K HN 0.217 nan 8.250 nan 0.000 0.457 65 F N 0.979 120.947 119.950 0.029 0.000 2.811 65 F HA 0.100 4.627 4.527 -0.000 0.000 0.301 65 F C 0.502 176.283 175.800 -0.032 0.000 1.151 65 F CA -0.004 57.995 58.000 -0.001 0.000 1.412 65 F CB -0.065 38.924 39.000 -0.019 0.000 1.113 65 F HN -0.052 nan 8.300 nan 0.000 0.579 66 R N -0.074 120.469 120.500 0.072 0.000 3.627 66 R HA -0.245 4.094 4.340 -0.001 0.000 0.281 66 R C 1.315 177.613 176.300 -0.004 0.000 1.140 66 R CA 0.402 56.515 56.100 0.021 0.000 0.761 66 R CB -2.454 27.844 30.300 -0.003 0.000 1.181 66 R HN 0.543 nan 8.270 nan 0.000 0.472 67 G N -0.448 108.336 108.800 -0.026 0.000 2.155 67 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.257 67 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.257 67 G C 0.753 175.559 174.900 -0.155 0.000 0.983 67 G CA 0.897 45.912 45.100 -0.141 0.000 0.676 67 G HN 0.350 nan 8.290 nan 0.000 0.528 68 K N 0.302 120.667 120.400 -0.059 0.000 2.365 68 K HA 0.505 4.825 4.320 -0.001 0.000 0.199 68 K C 1.503 178.035 176.600 -0.115 0.000 1.045 68 K CA 1.141 57.399 56.287 -0.049 0.000 0.962 68 K CB 0.147 32.672 32.500 0.043 0.000 0.759 68 K HN 0.831 nan 8.250 nan 0.000 0.469 69 A N 0.245 122.949 122.820 -0.194 0.000 2.305 69 A HA 0.585 4.904 4.320 -0.001 0.000 0.322 69 A C -0.573 176.750 177.584 -0.435 0.000 1.187 69 A CA -0.413 51.449 52.037 -0.291 0.000 0.825 69 A CB 0.914 19.703 19.000 -0.352 0.000 1.164 69 A HN 0.073 nan 8.150 nan 0.000 0.498 70 T N 2.622 117.005 114.554 -0.285 0.000 2.881 70 T HA 0.545 4.894 4.350 -0.001 0.000 0.290 70 T C -0.710 173.944 174.700 -0.077 0.000 1.000 70 T CA -0.166 61.821 62.100 -0.187 0.000 0.978 70 T CB 0.807 69.572 68.868 -0.171 0.000 0.997 70 T HN 0.476 nan 8.240 nan 0.000 0.443 71 L N 3.493 124.770 121.223 0.091 0.000 2.329 71 L HA 0.770 5.109 4.340 -0.001 0.000 0.279 71 L C 0.570 177.452 176.870 0.019 0.000 1.014 71 L CA -0.549 54.258 54.840 -0.055 0.000 0.814 71 L CB 1.901 43.892 42.059 -0.114 0.000 1.257 71 L HN 0.827 nan 8.230 nan 0.000 0.424 72 T N -1.118 113.454 114.554 0.029 0.000 2.804 72 T HA 0.858 5.207 4.350 -0.001 0.000 0.290 72 T C -0.540 174.251 174.700 0.151 0.000 1.099 72 T CA -0.698 61.454 62.100 0.087 0.000 1.011 72 T CB 1.988 70.897 68.868 0.067 0.000 1.291 72 T HN 0.614 nan 8.240 nan 0.000 0.523 73 S N -0.507 115.286 115.700 0.155 0.000 2.588 73 S HA 0.635 5.105 4.470 -0.001 0.000 0.269 73 S C -2.163 172.522 174.600 0.142 0.000 1.157 73 S CA -0.854 57.419 58.200 0.122 0.000 0.824 73 S CB 1.982 65.211 63.200 0.049 0.000 1.126 73 S HN 0.919 nan 8.310 nan 0.000 0.464 74 D N 0.712 121.178 120.400 0.110 0.000 2.420 74 D HA 0.309 4.949 4.640 -0.001 0.000 0.255 74 D C 0.882 177.212 176.300 0.050 0.000 1.185 74 D CA -0.681 53.381 54.000 0.104 0.000 0.904 74 D CB 1.216 42.116 40.800 0.166 0.000 1.102 74 D HN 0.716 nan 8.370 nan 0.000 0.534 75 K N 0.957 121.385 120.400 0.047 0.000 2.280 75 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 75 K C 1.561 178.195 176.600 0.057 0.000 1.047 75 K CA 1.275 57.594 56.287 0.054 0.000 0.942 75 K CB -0.086 32.436 32.500 0.037 0.000 0.739 75 K HN 0.209 nan 8.250 nan 0.000 0.457 76 S N 1.231 116.960 115.700 0.048 0.000 2.382 76 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 76 S C 1.984 176.618 174.600 0.056 0.000 1.027 76 S CA 1.279 59.508 58.200 0.048 0.000 0.991 76 S CB -0.428 62.797 63.200 0.041 0.000 0.823 76 S HN 0.509 nan 8.310 nan 0.000 0.469 77 S N 0.562 116.293 115.700 0.052 0.000 2.559 77 S HA 0.317 4.787 4.470 -0.001 0.000 0.226 77 S C 0.317 174.941 174.600 0.040 0.000 1.000 77 S CA -0.180 58.049 58.200 0.048 0.000 0.948 77 S CB -0.872 62.353 63.200 0.041 0.000 0.870 77 S HN 0.644 nan 8.310 nan 0.000 0.497 78 N N 1.297 120.028 118.700 0.051 0.000 2.738 78 N HA -0.114 4.626 4.740 -0.001 0.000 0.249 78 N C -1.195 174.279 175.510 -0.060 0.000 1.047 78 N CA 0.844 53.943 53.050 0.082 0.000 0.707 78 N CB -1.350 37.239 38.487 0.171 0.000 0.937 78 N HN 0.439 nan 8.380 nan 0.000 0.545 79 T N 0.421 114.865 114.554 -0.183 0.000 2.807 79 T HA 0.652 5.002 4.350 -0.001 0.000 0.279 79 T C 0.052 174.393 174.700 -0.598 0.000 0.993 79 T CA -0.444 61.407 62.100 -0.414 0.000 0.970 79 T CB 2.070 70.699 68.868 -0.399 0.000 0.950 79 T HN 0.338 nan 8.240 nan 0.000 0.441 80 A N 2.990 125.350 122.820 -0.766 0.000 2.337 80 A HA 0.864 5.184 4.320 -0.001 0.000 0.331 80 A C -1.582 175.752 177.584 -0.417 0.000 1.137 80 A CA -0.690 51.041 52.037 -0.510 0.000 0.807 80 A CB 0.836 19.544 19.000 -0.488 0.000 1.250 80 A HN 0.842 nan 8.150 nan 0.000 0.468 81 Y N 0.119 120.402 120.300 -0.030 0.000 2.477 81 Y HA 0.565 5.114 4.550 -0.000 0.000 0.347 81 Y C -0.492 175.155 175.900 -0.421 0.000 0.981 81 Y CA -0.748 57.271 58.100 -0.135 0.000 1.033 81 Y CB 2.318 40.706 38.460 -0.121 0.000 1.245 81 Y HN 0.634 nan 8.280 nan 0.000 0.455 82 L N 3.256 124.176 121.223 -0.505 0.000 2.349 82 L HA 0.554 4.894 4.340 -0.001 0.000 0.278 82 L C -0.837 175.771 176.870 -0.436 0.000 0.996 82 L CA -0.452 53.926 54.840 -0.768 0.000 0.825 82 L CB 1.569 42.749 42.059 -1.466 0.000 1.243 82 L HN 0.723 nan 8.230 nan 0.000 0.412 83 E N 4.846 124.848 120.200 -0.330 0.000 2.183 83 E HA 0.585 4.935 4.350 -0.001 0.000 0.271 83 E C -1.678 174.768 176.600 -0.257 0.000 0.919 83 E CA -0.684 55.563 56.400 -0.254 0.000 0.781 83 E CB 1.313 30.899 29.700 -0.189 0.000 1.140 83 E HN 0.729 nan 8.360 nan 0.000 0.402 84 L N 3.232 124.318 121.223 -0.228 0.000 2.362 84 L HA 0.426 4.765 4.340 -0.001 0.000 0.275 84 L C -0.092 176.711 176.870 -0.112 0.000 0.998 84 L CA -0.692 54.044 54.840 -0.173 0.000 0.820 84 L CB 1.897 43.845 42.059 -0.185 0.000 1.270 84 L HN 0.580 nan 8.230 nan 0.000 0.415 85 S N 0.060 115.711 115.700 -0.082 0.000 2.718 85 S HA 0.517 4.987 4.470 -0.001 0.000 0.300 85 S C 0.239 174.821 174.600 -0.030 0.000 1.117 85 S CA -0.575 57.589 58.200 -0.061 0.000 1.002 85 S CB 1.663 64.821 63.200 -0.070 0.000 1.092 85 S HN 0.596 nan 8.310 nan 0.000 0.542 86 S N 0.137 115.822 115.700 -0.025 0.000 3.550 86 S HA -0.126 4.343 4.470 -0.001 0.000 0.372 86 S C 0.155 174.757 174.600 0.004 0.000 0.966 86 S CA 0.325 58.518 58.200 -0.011 0.000 1.229 86 S CB -2.071 61.123 63.200 -0.010 0.000 0.917 86 S HN 0.618 nan 8.310 nan 0.000 0.496 87 L N 1.217 122.444 121.223 0.006 0.000 2.461 87 L HA 0.434 4.774 4.340 -0.001 0.000 0.272 87 L C 1.178 178.068 176.870 0.034 0.000 1.197 87 L CA 0.364 55.219 54.840 0.025 0.000 0.836 87 L CB 0.448 42.523 42.059 0.026 0.000 1.105 87 L HN 0.562 nan 8.230 nan 0.000 0.477 88 T N -3.193 111.390 114.554 0.049 0.000 2.804 88 T HA 0.246 4.596 4.350 -0.001 0.000 0.290 88 T C 0.802 175.543 174.700 0.069 0.000 1.099 88 T CA -0.108 62.021 62.100 0.049 0.000 1.011 88 T CB 1.371 70.261 68.868 0.037 0.000 1.291 88 T HN 0.543 nan 8.240 nan 0.000 0.523 89 S N -0.391 115.350 115.700 0.068 0.000 2.474 89 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 89 S C 1.580 176.231 174.600 0.085 0.000 0.997 89 S CA 1.082 59.332 58.200 0.083 0.000 0.949 89 S CB -0.920 62.328 63.200 0.079 0.000 0.766 89 S HN 0.921 nan 8.310 nan 0.000 0.517 90 E N 1.465 121.708 120.200 0.071 0.000 2.338 90 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 90 E C 0.603 177.269 176.600 0.110 0.000 1.007 90 E CA 1.139 57.580 56.400 0.068 0.000 0.849 90 E CB -0.339 29.384 29.700 0.037 0.000 0.774 90 E HN 0.480 nan 8.360 nan 0.000 0.506 91 D N 1.015 121.500 120.400 0.141 0.000 2.340 91 D HA 0.031 4.671 4.640 -0.001 0.000 0.220 91 D C -0.066 176.394 176.300 0.266 0.000 1.039 91 D CA 0.232 54.375 54.000 0.238 0.000 0.866 91 D CB 0.308 41.229 40.800 0.202 0.000 0.913 91 D HN 0.001 nan 8.370 nan 0.000 0.523 92 S N 0.725 116.529 115.700 0.174 0.000 2.481 92 S HA 0.466 4.935 4.470 -0.001 0.000 0.282 92 S C 0.267 174.933 174.600 0.111 0.000 1.243 92 S CA -0.304 57.989 58.200 0.155 0.000 1.078 92 S CB 0.940 64.212 63.200 0.121 0.000 0.916 92 S HN 0.349 nan 8.310 nan 0.000 0.495 93 A N 3.268 126.144 122.820 0.093 0.000 2.522 93 A HA 0.596 4.916 4.320 -0.001 0.000 0.291 93 A C -1.299 176.191 177.584 -0.157 0.000 1.039 93 A CA -0.707 51.274 52.037 -0.095 0.000 0.643 93 A CB 0.601 19.408 19.000 -0.322 0.000 1.310 93 A HN 0.500 nan 8.150 nan 0.000 0.436 94 V N 0.994 120.773 119.914 -0.225 0.000 2.439 94 V HA 0.465 4.584 4.120 -0.001 0.000 0.282 94 V C -1.105 174.738 176.094 -0.419 0.000 1.039 94 V CA -0.023 62.138 62.300 -0.231 0.000 0.913 94 V CB 0.796 32.474 31.823 -0.242 0.000 0.983 94 V HN 0.660 nan 8.190 nan 0.000 0.460 95 Y N 4.160 124.418 120.300 -0.070 0.000 2.341 95 Y HA 0.605 5.155 4.550 -0.001 0.000 0.337 95 Y C -0.353 175.548 175.900 0.002 0.000 1.014 95 Y CA -0.474 57.678 58.100 0.087 0.000 1.111 95 Y CB 1.277 39.847 38.460 0.184 0.000 1.194 95 Y HN 0.516 nan 8.280 nan 0.000 0.462 96 Y N 1.646 122.153 120.300 0.345 0.000 2.468 96 Y HA 0.592 5.142 4.550 -0.001 0.000 0.342 96 Y C 0.070 175.942 175.900 -0.047 0.000 1.021 96 Y CA -1.206 57.023 58.100 0.216 0.000 1.079 96 Y CB 1.531 40.219 38.460 0.379 0.000 1.226 96 Y HN 0.723 nan 8.280 nan 0.000 0.460 97 c N 0.538 119.006 118.600 -0.219 0.000 2.529 97 c HA 1.026 5.595 4.570 -0.001 0.000 0.329 97 c C -0.242 173.544 174.090 -0.506 0.000 1.194 97 c CA -0.848 55.030 56.329 -0.751 0.000 1.779 97 c CB 0.524 42.276 42.510 -1.262 0.000 2.322 97 c HN 1.006 nan 8.230 nan 0.000 0.500 98 A N 2.123 124.552 122.820 -0.652 0.000 2.498 98 A HA 0.890 5.210 4.320 -0.001 0.000 0.298 98 A C -0.789 176.457 177.584 -0.564 0.000 1.075 98 A CA -0.665 50.900 52.037 -0.788 0.000 0.714 98 A CB 1.337 19.472 19.000 -1.442 0.000 1.299 98 A HN 1.042 nan 8.150 nan 0.000 0.407 99 R N 0.803 120.980 120.500 -0.540 0.000 2.589 99 R HA 0.716 5.056 4.340 -0.001 0.000 0.293 99 R C -0.976 175.077 176.300 -0.411 0.000 0.963 99 R CA -0.129 55.613 56.100 -0.598 0.000 0.905 99 R CB 1.567 31.422 30.300 -0.741 0.000 1.144 99 R HN 0.725 nan 8.270 nan 0.000 0.459 100 S N 0.812 116.324 115.700 -0.313 0.000 2.542 100 S HA 0.585 5.055 4.470 -0.001 0.000 0.293 100 S C -1.145 173.429 174.600 -0.044 0.000 1.089 100 S CA -0.622 57.471 58.200 -0.178 0.000 0.961 100 S CB 2.154 65.236 63.200 -0.196 0.000 1.062 100 S HN 0.609 nan 8.310 nan 0.000 0.483 101 S N 1.523 117.213 115.700 -0.017 0.000 2.740 101 S HA 0.504 4.974 4.470 -0.001 0.000 0.300 101 S C -0.729 173.816 174.600 -0.091 0.000 1.147 101 S CA -0.763 57.427 58.200 -0.017 0.000 0.871 101 S CB 0.871 64.104 63.200 0.055 0.000 1.173 101 S HN 0.649 nan 8.310 nan 0.000 0.510 102 M N 2.426 121.957 119.600 -0.114 0.000 2.390 102 M HA 0.069 4.549 4.480 -0.001 0.000 0.353 102 M C 0.425 176.675 176.300 -0.083 0.000 1.623 102 M CA 0.974 56.207 55.300 -0.112 0.000 1.065 102 M CB -0.727 31.805 32.600 -0.113 0.000 2.025 102 M HN 0.870 nan 8.290 nan 0.000 0.461 103 S N 2.492 118.142 115.700 -0.082 0.000 3.261 103 S HA -0.177 4.293 4.470 -0.001 0.000 0.287 103 S C -0.028 174.540 174.600 -0.054 0.000 1.281 103 S CA 1.292 59.454 58.200 -0.064 0.000 1.053 103 S CB -1.023 62.145 63.200 -0.054 0.000 1.251 103 S HN 0.834 nan 8.310 nan 0.000 0.659 104 D N 0.892 121.257 120.400 -0.059 0.000 2.621 104 D HA 0.291 4.931 4.640 -0.001 0.000 0.274 104 D C -2.676 173.585 176.300 -0.065 0.000 1.215 104 D CA -1.355 52.617 54.000 -0.047 0.000 0.810 104 D CB 0.931 41.715 40.800 -0.026 0.000 1.248 104 D HN 0.094 nan 8.370 nan 0.000 0.517 105 P HA 0.226 nan 4.420 nan 0.000 0.267 105 P C 0.799 178.047 177.300 -0.086 0.000 1.209 105 P CA 0.193 63.238 63.100 -0.091 0.000 0.763 105 P CB 0.797 32.451 31.700 -0.077 0.000 0.816 106 G N 3.465 112.177 108.800 -0.147 0.000 2.395 106 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.300 106 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.300 106 G C 1.076 175.913 174.900 -0.104 0.000 0.998 106 G CA 0.221 45.203 45.100 -0.196 0.000 1.046 106 G HN 0.726 nan 8.290 nan 0.000 0.513 107 A N -0.387 122.361 122.820 -0.121 0.000 1.969 107 A HA 0.133 4.452 4.320 -0.001 0.000 0.218 107 A C 1.256 178.824 177.584 -0.027 0.000 1.169 107 A CA 1.426 53.426 52.037 -0.060 0.000 0.635 107 A CB 0.034 18.985 19.000 -0.081 0.000 0.810 107 A HN 0.585 nan 8.150 nan 0.000 0.445 108 N N -2.375 116.261 118.700 -0.107 0.000 2.235 108 N HA 0.402 5.142 4.740 -0.001 0.000 0.293 108 N C -1.967 173.485 175.510 -0.096 0.000 1.083 108 N CA -0.316 52.712 53.050 -0.036 0.000 0.801 108 N CB 1.361 39.776 38.487 -0.121 0.000 1.559 108 N HN 0.324 nan 8.380 nan 0.000 0.472 109 W N 0.286 121.532 121.300 -0.091 0.000 2.666 109 W HA 0.573 5.232 4.660 -0.001 0.000 0.334 109 W C 0.795 177.300 176.519 -0.024 0.000 1.051 109 W CA -0.366 56.940 57.345 -0.066 0.000 1.224 109 W CB 1.381 30.797 29.460 -0.074 0.000 1.405 109 W HN 0.503 nan 8.180 nan 0.000 0.513 110 G N 2.189 111.126 108.800 0.228 0.000 2.616 110 G HA2 0.335 4.294 3.960 -0.001 0.000 0.268 110 G HA3 0.335 4.294 3.960 -0.001 0.000 0.268 110 G C -1.712 173.370 174.900 0.304 0.000 1.213 110 G CA -0.922 44.281 45.100 0.172 0.000 0.926 110 G HN 0.352 nan 8.290 nan 0.000 0.523 111 P HA 0.173 nan 4.420 nan 0.000 0.245 111 P C 0.764 178.112 177.300 0.079 0.000 1.206 111 P CA 0.994 64.200 63.100 0.177 0.000 0.781 111 P CB 0.358 32.107 31.700 0.081 0.000 0.994 112 G N -0.439 108.334 108.800 -0.044 0.000 2.721 112 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 112 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 112 G C -0.850 173.957 174.900 -0.155 0.000 1.236 112 G CA -0.772 44.097 45.100 -0.385 0.000 0.786 112 G HN 0.125 nan 8.290 nan 0.000 0.616 113 T N 2.068 116.577 114.554 -0.075 0.000 2.770 113 T HA 0.545 4.895 4.350 -0.001 0.000 0.283 113 T C 0.495 175.231 174.700 0.060 0.000 0.988 113 T CA -0.469 61.650 62.100 0.031 0.000 0.957 113 T CB 1.450 70.390 68.868 0.120 0.000 0.930 113 T HN 0.743 nan 8.240 nan 0.000 0.443 114 L N 5.334 126.568 121.223 0.018 0.000 2.295 114 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 114 L C -0.855 176.051 176.870 0.061 0.000 1.079 114 L CA -0.459 54.397 54.840 0.027 0.000 0.830 114 L CB 0.251 42.294 42.059 -0.027 0.000 1.200 114 L HN 0.372 nan 8.230 nan 0.000 0.438 115 V N 4.054 124.057 119.914 0.147 0.000 2.394 115 V HA 0.364 4.483 4.120 -0.001 0.000 0.282 115 V C 0.225 176.383 176.094 0.106 0.000 1.031 115 V CA -0.369 62.010 62.300 0.131 0.000 0.881 115 V CB 1.725 33.672 31.823 0.206 0.000 0.982 115 V HN 0.726 nan 8.190 nan 0.000 0.451 116 T N 4.597 119.182 114.554 0.052 0.000 2.770 116 T HA 0.467 4.817 4.350 -0.001 0.000 0.283 116 T C -0.322 174.434 174.700 0.093 0.000 0.988 116 T CA -0.318 61.816 62.100 0.056 0.000 0.957 116 T CB 1.460 70.304 68.868 -0.039 0.000 0.930 116 T HN 0.326 nan 8.240 nan 0.000 0.443 117 V N 3.644 123.631 119.914 0.122 0.000 2.333 117 V HA 0.723 4.843 4.120 -0.001 0.000 0.274 117 V C 0.143 176.330 176.094 0.155 0.000 1.028 117 V CA -0.226 62.145 62.300 0.118 0.000 0.851 117 V CB 1.070 32.954 31.823 0.102 0.000 1.000 117 V HN 0.928 nan 8.190 nan 0.000 0.456 118 S N 3.032 118.837 115.700 0.174 0.000 2.565 118 S HA 0.375 4.845 4.470 -0.001 0.000 0.269 118 S C 0.632 175.321 174.600 0.147 0.000 1.153 118 S CA -0.216 58.105 58.200 0.201 0.000 0.835 118 S CB 2.292 65.735 63.200 0.405 0.000 1.122 118 S HN 0.523 nan 8.310 nan 0.000 0.462 119 S N 1.359 117.109 115.700 0.084 0.000 2.527 119 S HA 0.333 4.803 4.470 -0.001 0.000 0.222 119 S C 0.897 175.512 174.600 0.026 0.000 0.985 119 S CA 0.452 58.680 58.200 0.046 0.000 0.921 119 S CB -0.201 63.008 63.200 0.015 0.000 0.772 119 S HN 0.927 nan 8.310 nan 0.000 0.529 120 A N 1.492 124.308 122.820 -0.007 0.000 2.366 120 A HA 0.566 4.885 4.320 -0.001 0.000 0.249 120 A C 0.468 178.082 177.584 0.050 0.000 1.084 120 A CA -0.264 51.708 52.037 -0.109 0.000 0.794 120 A CB 0.293 18.992 19.000 -0.501 0.000 1.034 120 A HN 0.258 nan 8.150 nan 0.000 0.491 121 S N -0.025 115.696 115.700 0.035 0.000 2.610 121 S HA 0.427 4.896 4.470 -0.001 0.000 0.273 121 S C 0.447 175.205 174.600 0.262 0.000 1.274 121 S CA -0.405 57.873 58.200 0.129 0.000 1.023 121 S CB 0.894 64.137 63.200 0.072 0.000 0.962 121 S HN 0.771 nan 8.310 nan 0.000 0.523 122 T N 3.061 117.780 114.554 0.275 0.000 2.926 122 T HA 0.233 4.583 4.350 -0.001 0.000 0.307 122 T C 0.035 174.905 174.700 0.283 0.000 1.059 122 T CA 0.078 62.382 62.100 0.340 0.000 1.122 122 T CB 0.186 69.195 68.868 0.235 0.000 0.972 122 T HN 0.458 nan 8.240 nan 0.000 0.545 123 K N 1.113 121.720 120.400 0.346 0.000 2.535 123 K HA 0.524 4.844 4.320 -0.001 0.000 0.250 123 K C -0.035 176.690 176.600 0.208 0.000 0.948 123 K CA -0.684 55.743 56.287 0.233 0.000 0.796 123 K CB 1.482 34.089 32.500 0.179 0.000 1.216 123 K HN 0.770 nan 8.250 nan 0.000 0.432 124 G N 3.696 112.587 108.800 0.151 0.000 2.539 124 G HA2 0.356 4.316 3.960 -0.001 0.000 0.258 124 G HA3 0.356 4.316 3.960 -0.001 0.000 0.258 124 G C -2.430 172.462 174.900 -0.013 0.000 1.202 124 G CA -1.019 44.121 45.100 0.067 0.000 0.851 124 G HN 0.439 nan 8.290 nan 0.000 0.556 125 P HA 0.265 nan 4.420 nan 0.000 0.279 125 P C -0.434 176.800 177.300 -0.109 0.000 1.252 125 P CA -0.382 62.686 63.100 -0.053 0.000 0.811 125 P CB 1.593 33.200 31.700 -0.155 0.000 1.035 126 S N 0.214 115.819 115.700 -0.158 0.000 2.541 126 S HA 0.409 4.879 4.470 -0.001 0.000 0.283 126 S C -0.195 174.033 174.600 -0.620 0.000 1.196 126 S CA -0.576 57.383 58.200 -0.402 0.000 1.062 126 S CB 0.734 63.649 63.200 -0.476 0.000 1.009 126 S HN 0.204 nan 8.310 nan 0.000 0.502 127 V N 4.500 124.018 119.914 -0.660 0.000 2.409 127 V HA 0.542 4.662 4.120 -0.001 0.000 0.291 127 V C -1.209 174.575 176.094 -0.517 0.000 1.020 127 V CA -0.537 61.481 62.300 -0.470 0.000 0.848 127 V CB 0.646 32.324 31.823 -0.243 0.000 0.990 127 V HN 0.718 nan 8.190 nan 0.000 0.430 128 F N 5.964 125.940 119.950 0.043 0.000 2.532 128 F HA 0.665 5.191 4.527 -0.000 0.000 0.321 128 F C -2.155 173.688 175.800 0.071 0.000 1.089 128 F CA -2.935 55.096 58.000 0.051 0.000 0.926 128 F CB 1.995 41.026 39.000 0.052 0.000 1.168 128 F HN 0.276 nan 8.300 nan 0.000 0.459 129 P HA 0.249 nan 4.420 nan 0.000 0.278 129 P C -0.886 176.531 177.300 0.195 0.000 1.238 129 P CA -0.185 63.041 63.100 0.211 0.000 0.794 129 P CB 1.332 33.136 31.700 0.174 0.000 0.955 130 L N 2.103 123.442 121.223 0.192 0.000 2.360 130 L HA 0.426 4.766 4.340 -0.001 0.000 0.265 130 L C 0.832 177.770 176.870 0.114 0.000 1.066 130 L CA -0.800 54.126 54.840 0.143 0.000 0.929 130 L CB 0.574 42.725 42.059 0.152 0.000 1.306 130 L HN 0.374 nan 8.230 nan 0.000 0.434 131 A N 5.016 127.892 122.820 0.094 0.000 2.440 131 A HA 0.530 4.850 4.320 -0.001 0.000 0.251 131 A C -2.145 175.465 177.584 0.044 0.000 1.089 131 A CA -0.951 51.132 52.037 0.077 0.000 0.779 131 A CB -0.251 18.791 19.000 0.070 0.000 1.022 131 A HN 0.361 nan 8.150 nan 0.000 0.492 132 P HA 0.301 nan 4.420 nan 0.000 0.275 132 P C -0.277 177.031 177.300 0.013 0.000 1.227 132 P CA 0.102 63.202 63.100 0.000 0.000 0.781 132 P CB 1.284 32.969 31.700 -0.025 0.000 0.906 133 S N 0.017 115.721 115.700 0.007 0.000 2.727 133 S HA 0.281 4.751 4.470 -0.001 0.000 0.278 133 S C 1.123 175.726 174.600 0.005 0.000 1.186 133 S CA 0.074 58.280 58.200 0.010 0.000 0.836 133 S CB 0.352 63.560 63.200 0.014 0.000 1.186 133 S HN 0.353 nan 8.310 nan 0.000 0.499 134 S N 0.544 116.248 115.700 0.006 0.000 2.442 134 S HA -0.036 4.434 4.470 -0.001 0.000 0.236 134 S C 1.194 175.795 174.600 0.002 0.000 1.007 134 S CA 0.622 58.824 58.200 0.003 0.000 0.965 134 S CB -0.556 62.646 63.200 0.004 0.000 0.773 134 S HN 0.602 nan 8.310 nan 0.000 0.504 135 K N 1.767 122.169 120.400 0.003 0.000 2.487 135 K HA 0.158 4.477 4.320 -0.001 0.000 0.192 135 K C 1.209 177.809 176.600 0.001 0.000 1.027 135 K CA 0.779 57.067 56.287 0.002 0.000 1.054 135 K CB 0.088 32.590 32.500 0.004 0.000 0.824 135 K HN 0.650 nan 8.250 nan 0.000 0.510 136 S N -0.986 114.713 115.700 -0.001 0.000 2.941 136 S HA 0.195 4.665 4.470 -0.001 0.000 0.251 136 S C -0.091 174.501 174.600 -0.014 0.000 1.029 136 S CA -0.684 57.513 58.200 -0.005 0.000 1.062 136 S CB 0.470 63.668 63.200 -0.004 0.000 0.977 136 S HN -0.122 nan 8.310 nan 0.000 0.552 137 T N 2.323 116.871 114.554 -0.010 0.000 2.841 137 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 137 T C 0.727 175.421 174.700 -0.009 0.000 0.991 137 T CA -0.305 61.787 62.100 -0.014 0.000 0.966 137 T CB 1.941 70.803 68.868 -0.010 0.000 0.962 137 T HN 0.451 nan 8.240 nan 0.000 0.438 138 S N 2.653 118.346 115.700 -0.011 0.000 2.118 138 S HA 0.483 4.952 4.470 -0.001 0.000 0.175 138 S C 0.967 175.563 174.600 -0.006 0.000 1.365 138 S CA -0.037 58.159 58.200 -0.007 0.000 1.837 138 S CB -0.495 62.700 63.200 -0.008 0.000 0.537 138 S HN 0.855 nan 8.310 nan 0.000 0.374 139 G N -1.205 107.591 108.800 -0.006 0.000 2.788 139 G HA2 0.537 4.497 3.960 -0.001 0.000 0.327 139 G HA3 0.537 4.497 3.960 -0.001 0.000 0.327 139 G C 0.716 175.613 174.900 -0.006 0.000 1.249 139 G CA -0.123 44.974 45.100 -0.004 0.000 1.063 139 G HN 1.748 nan 8.290 nan 0.000 0.497 140 G N 1.727 110.524 108.800 -0.006 0.000 2.268 140 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.240 140 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.240 140 G C 0.486 175.378 174.900 -0.013 0.000 1.010 140 G CA 0.483 45.579 45.100 -0.006 0.000 0.618 140 G HN 1.022 nan 8.290 nan 0.000 0.516 141 T N 1.123 115.665 114.554 -0.019 0.000 2.807 141 T HA 0.750 5.100 4.350 -0.001 0.000 0.279 141 T C 0.040 174.715 174.700 -0.043 0.000 0.993 141 T CA 0.503 62.583 62.100 -0.034 0.000 0.970 141 T CB 1.789 70.637 68.868 -0.033 0.000 0.950 141 T HN 1.370 nan 8.240 nan 0.000 0.441 142 A N 2.254 125.033 122.820 -0.068 0.000 2.350 142 A HA 0.899 5.219 4.320 -0.001 0.000 0.324 142 A C -0.198 177.315 177.584 -0.119 0.000 1.118 142 A CA -0.863 51.128 52.037 -0.077 0.000 0.783 142 A CB 1.007 19.961 19.000 -0.077 0.000 1.236 142 A HN 1.007 nan 8.150 nan 0.000 0.457 143 A N 1.394 124.158 122.820 -0.093 0.000 2.312 143 A HA 0.800 5.120 4.320 -0.001 0.000 0.326 143 A C -0.456 177.058 177.584 -0.116 0.000 1.172 143 A CA -0.361 51.611 52.037 -0.109 0.000 0.821 143 A CB 0.316 19.291 19.000 -0.041 0.000 1.166 143 A HN 1.952 nan 8.150 nan 0.000 0.493 144 L N -0.552 120.564 121.223 -0.178 0.000 2.502 144 L HA 1.088 5.427 4.340 -0.001 0.000 0.253 144 L C 0.000 176.809 176.870 -0.102 0.000 1.070 144 L CA -0.004 54.762 54.840 -0.123 0.000 0.871 144 L CB 1.357 43.313 42.059 -0.172 0.000 1.487 144 L HN 1.369 nan 8.230 nan 0.000 0.408 145 G N -1.521 107.344 108.800 0.108 0.000 2.427 145 G HA2 0.548 4.508 3.960 -0.001 0.000 0.306 145 G HA3 0.548 4.508 3.960 -0.001 0.000 0.306 145 G C -2.070 173.132 174.900 0.504 0.000 1.280 145 G CA -0.238 45.068 45.100 0.344 0.000 0.837 145 G HN 0.824 nan 8.290 nan 0.000 0.482 146 c N -0.487 118.401 118.600 0.480 0.000 2.609 146 c HA 0.693 5.263 4.570 -0.001 0.000 0.313 146 c C -0.480 173.746 174.090 0.227 0.000 1.175 146 c CA -0.577 55.910 56.329 0.265 0.000 1.434 146 c CB 0.776 43.331 42.510 0.076 0.000 2.005 146 c HN 0.842 nan 8.230 nan 0.000 0.471 147 L N 4.485 125.834 121.223 0.209 0.000 2.257 147 L HA 0.688 5.028 4.340 -0.001 0.000 0.290 147 L C -0.601 176.355 176.870 0.143 0.000 1.044 147 L CA 0.288 55.257 54.840 0.216 0.000 0.810 147 L CB 0.968 43.195 42.059 0.278 0.000 1.193 147 L HN 0.505 nan 8.230 nan 0.000 0.425 148 V N 5.938 125.930 119.914 0.131 0.000 2.277 148 V HA 0.420 4.539 4.120 -0.001 0.000 0.269 148 V C 0.072 176.296 176.094 0.217 0.000 1.036 148 V CA -0.596 61.746 62.300 0.069 0.000 0.821 148 V CB 0.665 32.495 31.823 0.012 0.000 1.052 148 V HN 0.759 nan 8.190 nan 0.000 0.462 149 K N 2.980 123.470 120.400 0.149 0.000 2.207 149 K HA 0.476 4.796 4.320 -0.001 0.000 0.255 149 K C -0.745 175.971 176.600 0.194 0.000 0.941 149 K CA -0.504 55.910 56.287 0.211 0.000 0.825 149 K CB 1.039 33.700 32.500 0.267 0.000 1.119 149 K HN 0.604 nan 8.250 nan 0.000 0.430 150 D N 2.188 122.673 120.400 0.142 0.000 2.872 150 D HA -0.202 4.438 4.640 -0.001 0.000 0.248 150 D C -1.314 175.051 176.300 0.108 0.000 1.104 150 D CA 1.194 55.238 54.000 0.073 0.000 0.784 150 D CB -1.434 39.418 40.800 0.086 0.000 1.036 150 D HN 0.504 nan 8.370 nan 0.000 0.426 151 Y N -1.517 118.812 120.300 0.048 0.000 2.602 151 Y HA 0.830 5.380 4.550 -0.000 0.000 0.342 151 Y C -0.995 175.049 175.900 0.239 0.000 1.029 151 Y CA -1.765 56.319 58.100 -0.026 0.000 1.080 151 Y CB 1.617 39.847 38.460 -0.383 0.000 1.284 151 Y HN -0.019 nan 8.280 nan 0.000 0.485 152 F N 2.911 122.991 119.950 0.217 0.000 2.654 152 F HA 0.630 5.156 4.527 -0.000 0.000 0.314 152 F C -3.011 173.044 175.800 0.426 0.000 1.116 152 F CA -1.956 56.231 58.000 0.311 0.000 1.017 152 F CB 2.370 41.468 39.000 0.163 0.000 1.285 152 F HN 0.450 nan 8.300 nan 0.000 0.448 153 P HA 0.255 nan 4.420 nan 0.000 0.306 153 P C -1.055 176.192 177.300 -0.087 0.000 1.309 153 P CA -0.243 62.273 63.100 -0.973 0.000 0.759 153 P CB 1.049 32.216 31.700 -0.888 0.000 1.314 154 E N 0.272 120.311 120.200 -0.268 0.000 2.408 154 E HA 0.186 4.536 4.350 -0.001 0.000 0.259 154 E C -1.836 174.729 176.600 -0.058 0.000 1.110 154 E CA -1.166 55.163 56.400 -0.119 0.000 0.929 154 E CB -0.266 29.230 29.700 -0.341 0.000 0.971 154 E HN 0.434 nan 8.360 nan 0.000 0.438 155 P HA 0.294 nan 4.420 nan 0.000 0.289 155 P C -1.054 176.255 177.300 0.014 0.000 1.302 155 P CA -0.558 62.545 63.100 0.004 0.000 0.923 155 P CB 1.491 33.166 31.700 -0.041 0.000 1.238 156 V N 0.499 120.354 119.914 -0.098 0.000 2.881 156 V HA 0.618 4.737 4.120 -0.001 0.000 0.316 156 V C 0.391 176.414 176.094 -0.118 0.000 1.070 156 V CA -0.306 61.874 62.300 -0.201 0.000 0.976 156 V CB 2.006 33.518 31.823 -0.517 0.000 1.038 156 V HN 0.853 nan 8.190 nan 0.000 0.446 157 T N 0.301 114.789 114.554 -0.110 0.000 2.887 157 T HA 0.825 5.175 4.350 -0.001 0.000 0.288 157 T C -1.057 173.579 174.700 -0.106 0.000 1.021 157 T CA -0.694 61.357 62.100 -0.082 0.000 1.000 157 T CB 1.714 70.543 68.868 -0.063 0.000 1.034 157 T HN 0.369 nan 8.240 nan 0.000 0.467 158 V N 2.735 122.596 119.914 -0.088 0.000 2.577 158 V HA 0.726 4.846 4.120 -0.001 0.000 0.303 158 V C 0.006 176.026 176.094 -0.123 0.000 1.042 158 V CA -0.743 61.471 62.300 -0.143 0.000 0.872 158 V CB 1.706 33.459 31.823 -0.116 0.000 0.998 158 V HN 1.299 nan 8.190 nan 0.000 0.423 159 S N 2.702 118.280 115.700 -0.203 0.000 2.677 159 S HA 0.848 5.318 4.470 -0.001 0.000 0.304 159 S C -1.613 172.813 174.600 -0.289 0.000 1.108 159 S CA -0.801 57.333 58.200 -0.109 0.000 0.944 159 S CB 2.003 65.175 63.200 -0.046 0.000 1.127 159 S HN 0.524 nan 8.310 nan 0.000 0.511 160 W N 0.471 121.780 121.300 0.016 0.000 2.739 160 W HA 0.554 5.213 4.660 -0.001 0.000 0.331 160 W C -0.011 176.532 176.519 0.041 0.000 1.049 160 W CA -0.363 57.008 57.345 0.042 0.000 1.234 160 W CB 0.737 30.232 29.460 0.058 0.000 1.404 160 W HN 0.968 nan 8.180 nan 0.000 0.477 161 N N 2.602 121.446 118.700 0.240 0.000 2.714 161 N HA -0.263 4.477 4.740 -0.001 0.000 0.252 161 N C 0.119 175.674 175.510 0.074 0.000 1.014 161 N CA 0.858 53.991 53.050 0.139 0.000 0.735 161 N CB -0.775 37.805 38.487 0.154 0.000 0.924 161 N HN 0.539 nan 8.380 nan 0.000 0.540 162 S N -2.021 113.700 115.700 0.034 0.000 3.533 162 S HA -0.210 4.259 4.470 -0.001 0.000 0.347 162 S C 1.373 175.990 174.600 0.027 0.000 1.101 162 S CA 1.631 59.839 58.200 0.012 0.000 1.009 162 S CB -1.514 61.688 63.200 0.004 0.000 0.916 162 S HN 1.242 nan 8.310 nan 0.000 0.496 163 G N -0.685 108.147 108.800 0.054 0.000 2.175 163 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.244 163 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.244 163 G C 0.764 175.702 174.900 0.064 0.000 0.982 163 G CA 0.816 45.950 45.100 0.057 0.000 0.641 163 G HN 1.656 nan 8.290 nan 0.000 0.527 164 A N -0.926 121.936 122.820 0.071 0.000 2.119 164 A HA 0.604 4.924 4.320 -0.001 0.000 0.216 164 A C 1.102 178.733 177.584 0.078 0.000 1.152 164 A CA 1.593 53.666 52.037 0.060 0.000 0.708 164 A CB 0.109 19.137 19.000 0.046 0.000 0.805 164 A HN 1.311 nan 8.150 nan 0.000 0.460 165 L N 0.931 122.231 121.223 0.127 0.000 2.295 165 L HA 0.489 4.828 4.340 -0.001 0.000 0.281 165 L C 0.792 177.727 176.870 0.109 0.000 1.018 165 L CA 0.792 55.709 54.840 0.128 0.000 0.841 165 L CB 1.262 43.446 42.059 0.209 0.000 1.218 165 L HN 0.242 nan 8.230 nan 0.000 0.424 166 T N -1.275 113.304 114.554 0.041 0.000 2.964 166 T HA 0.170 4.520 4.350 -0.001 0.000 0.250 166 T C 0.646 175.314 174.700 -0.053 0.000 0.982 166 T CA 0.478 62.587 62.100 0.014 0.000 0.959 166 T CB -0.190 68.687 68.868 0.016 0.000 1.141 166 T HN 0.583 nan 8.240 nan 0.000 0.494 167 S N 0.962 116.627 115.700 -0.059 0.000 2.548 167 S HA 0.522 4.992 4.470 -0.001 0.000 0.277 167 S C 1.526 176.028 174.600 -0.163 0.000 1.315 167 S CA 0.137 58.280 58.200 -0.095 0.000 1.050 167 S CB 0.444 63.607 63.200 -0.062 0.000 0.918 167 S HN 1.472 nan 8.310 nan 0.000 0.497 168 G N 1.187 109.855 108.800 -0.221 0.000 2.184 168 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 168 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 168 G C 0.048 174.662 174.900 -0.476 0.000 0.975 168 G CA 0.020 44.933 45.100 -0.311 0.000 0.642 168 G HN 1.127 nan 8.290 nan 0.000 0.536 169 V N 0.974 120.638 119.914 -0.418 0.000 2.508 169 V HA 0.469 4.588 4.120 -0.001 0.000 0.281 169 V C 0.362 176.157 176.094 -0.498 0.000 1.041 169 V CA -0.056 62.014 62.300 -0.383 0.000 1.016 169 V CB 0.955 32.685 31.823 -0.156 0.000 0.984 169 V HN 0.425 nan 8.190 nan 0.000 0.478 170 H N 1.697 120.670 119.070 -0.163 0.000 2.800 170 H HA 0.438 4.994 4.556 -0.001 0.000 0.322 170 H C -0.271 174.853 175.328 -0.340 0.000 0.979 170 H CA -0.425 55.442 56.048 -0.302 0.000 1.277 170 H CB 1.381 30.859 29.762 -0.473 0.000 1.484 170 H HN 0.595 nan 8.280 nan 0.000 0.512 171 T N 4.594 119.072 114.554 -0.127 0.000 2.770 171 T HA 0.229 4.579 4.350 -0.001 0.000 0.297 171 T C -0.053 174.584 174.700 -0.105 0.000 0.997 171 T CA -0.585 61.495 62.100 -0.033 0.000 0.949 171 T CB 0.016 68.924 68.868 0.066 0.000 0.941 171 T HN 0.246 nan 8.240 nan 0.000 0.457 172 F N 3.794 123.824 119.950 0.133 0.000 2.450 172 F HA 0.337 4.864 4.527 -0.000 0.000 0.339 172 F C -1.547 174.312 175.800 0.099 0.000 1.146 172 F CA -2.060 56.002 58.000 0.105 0.000 1.267 172 F CB 0.067 39.126 39.000 0.097 0.000 1.178 172 F HN 0.338 nan 8.300 nan 0.000 0.585 173 P HA 0.144 nan 4.420 nan 0.000 0.269 173 P C -0.988 176.444 177.300 0.220 0.000 1.209 173 P CA -0.293 62.924 63.100 0.194 0.000 0.776 173 P CB 0.505 32.301 31.700 0.160 0.000 0.876 174 A N 2.340 125.272 122.820 0.187 0.000 2.445 174 A HA 0.449 4.769 4.320 -0.001 0.000 0.242 174 A C 0.058 177.792 177.584 0.251 0.000 1.075 174 A CA -0.139 52.037 52.037 0.232 0.000 0.777 174 A CB -0.166 18.932 19.000 0.162 0.000 1.013 174 A HN 0.447 nan 8.150 nan 0.000 0.493 175 V N 0.677 120.744 119.914 0.255 0.000 2.604 175 V HA 0.666 4.786 4.120 -0.001 0.000 0.305 175 V C -0.368 175.810 176.094 0.139 0.000 1.043 175 V CA -1.058 61.354 62.300 0.186 0.000 0.888 175 V CB 1.239 33.120 31.823 0.096 0.000 0.995 175 V HN 0.899 nan 8.190 nan 0.000 0.429 176 L N 4.256 125.495 121.223 0.027 0.000 2.313 176 L HA 0.469 4.809 4.340 -0.001 0.000 0.282 176 L C 0.379 177.146 176.870 -0.172 0.000 1.092 176 L CA 0.622 55.282 54.840 -0.300 0.000 0.831 176 L CB 0.664 42.546 42.059 -0.295 0.000 1.159 176 L HN 0.896 nan 8.230 nan 0.000 0.442 177 Q N 2.049 121.733 119.800 -0.194 0.000 2.318 177 Q HA 0.220 4.560 4.340 -0.001 0.000 0.222 177 Q C 1.272 177.201 176.000 -0.120 0.000 1.003 177 Q CA 0.260 55.994 55.803 -0.115 0.000 0.936 177 Q CB 0.929 29.613 28.738 -0.091 0.000 1.204 177 Q HN 0.840 nan 8.270 nan 0.000 0.524 178 S N -0.651 115.001 115.700 -0.081 0.000 2.442 178 S HA -0.169 4.300 4.470 -0.001 0.000 0.236 178 S C 1.744 176.290 174.600 -0.090 0.000 1.007 178 S CA 1.166 59.321 58.200 -0.076 0.000 0.965 178 S CB -0.349 62.820 63.200 -0.053 0.000 0.773 178 S HN 0.665 nan 8.310 nan 0.000 0.504 179 S N 0.856 116.499 115.700 -0.094 0.000 2.515 179 S HA 0.319 4.789 4.470 -0.001 0.000 0.231 179 S C 1.715 176.226 174.600 -0.148 0.000 0.987 179 S CA 0.591 58.731 58.200 -0.100 0.000 0.936 179 S CB -0.897 62.256 63.200 -0.080 0.000 0.766 179 S HN 1.445 nan 8.310 nan 0.000 0.528 180 G N 0.386 109.073 108.800 -0.189 0.000 2.157 180 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 180 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 180 G C -0.124 174.586 174.900 -0.316 0.000 0.979 180 G CA 0.281 45.221 45.100 -0.267 0.000 0.650 180 G HN 0.542 nan 8.290 nan 0.000 0.529 181 L N -0.365 120.711 121.223 -0.246 0.000 2.334 181 L HA 0.705 5.044 4.340 -0.001 0.000 0.272 181 L C 0.479 177.141 176.870 -0.347 0.000 1.020 181 L CA -1.513 53.210 54.840 -0.195 0.000 0.812 181 L CB 1.005 43.007 42.059 -0.094 0.000 1.264 181 L HN 0.052 nan 8.230 nan 0.000 0.439 182 Y N 0.286 120.400 120.300 -0.309 0.000 2.354 182 Y HA 0.473 5.023 4.550 -0.000 0.000 0.322 182 Y C 0.535 176.124 175.900 -0.520 0.000 1.253 182 Y CA 0.022 57.831 58.100 -0.485 0.000 1.272 182 Y CB 1.843 39.786 38.460 -0.860 0.000 1.255 182 Y HN 0.481 nan 8.280 nan 0.000 0.500 183 S N 1.764 117.458 115.700 -0.010 0.000 2.541 183 S HA 0.830 5.299 4.470 -0.001 0.000 0.271 183 S C -1.890 172.865 174.600 0.258 0.000 1.133 183 S CA -0.632 57.661 58.200 0.156 0.000 0.876 183 S CB 0.630 63.896 63.200 0.111 0.000 1.105 183 S HN 0.586 nan 8.310 nan 0.000 0.470 184 L N 0.489 121.906 121.223 0.323 0.000 2.600 184 L HA 0.919 5.259 4.340 -0.001 0.000 0.257 184 L C -0.729 176.299 176.870 0.263 0.000 1.048 184 L CA -0.580 54.430 54.840 0.283 0.000 0.869 184 L CB 1.367 43.614 42.059 0.313 0.000 1.482 184 L HN 0.431 nan 8.230 nan 0.000 0.408 185 S N -0.146 115.738 115.700 0.307 0.000 2.536 185 S HA 0.797 5.267 4.470 -0.001 0.000 0.298 185 S C -0.950 173.913 174.600 0.439 0.000 1.083 185 S CA -0.584 57.813 58.200 0.329 0.000 0.995 185 S CB 1.720 65.091 63.200 0.285 0.000 1.058 185 S HN 0.836 nan 8.310 nan 0.000 0.488 186 S N 1.930 117.859 115.700 0.381 0.000 2.478 186 S HA 0.754 5.224 4.470 -0.001 0.000 0.312 186 S C -0.554 174.321 174.600 0.459 0.000 1.094 186 S CA -0.602 57.843 58.200 0.408 0.000 1.081 186 S CB 0.326 63.783 63.200 0.428 0.000 1.007 186 S HN 0.693 nan 8.310 nan 0.000 0.475 187 V N 2.517 122.598 119.914 0.278 0.000 3.074 187 V HA 1.016 5.136 4.120 -0.001 0.000 0.314 187 V C -0.581 175.394 176.094 -0.198 0.000 1.117 187 V CA -0.716 61.640 62.300 0.093 0.000 1.014 187 V CB 1.502 33.440 31.823 0.192 0.000 1.057 187 V HN 0.752 nan 8.190 nan 0.000 0.438 188 V N 1.492 121.177 119.914 -0.381 0.000 3.048 188 V HA 0.786 4.906 4.120 -0.001 0.000 0.303 188 V C -0.287 175.582 176.094 -0.374 0.000 1.214 188 V CA 0.503 62.506 62.300 -0.495 0.000 0.984 188 V CB 2.696 33.981 31.823 -0.896 0.000 1.054 188 V HN 1.511 nan 8.190 nan 0.000 0.430 189 T N 3.183 117.569 114.554 -0.281 0.000 2.824 189 T HA 0.850 5.199 4.350 -0.001 0.000 0.280 189 T C -0.404 174.152 174.700 -0.240 0.000 0.995 189 T CA -0.190 61.780 62.100 -0.215 0.000 1.009 189 T CB 1.401 70.200 68.868 -0.115 0.000 0.955 189 T HN 1.665 nan 8.240 nan 0.000 0.452 190 V N -1.152 118.618 119.914 -0.239 0.000 3.181 190 V HA 0.825 4.945 4.120 -0.001 0.000 0.308 190 V C -3.254 172.780 176.094 -0.100 0.000 1.214 190 V CA -3.269 58.916 62.300 -0.191 0.000 1.053 190 V CB 1.495 33.106 31.823 -0.353 0.000 1.069 190 V HN 0.647 nan 8.190 nan 0.000 0.441 191 P HA 0.332 nan 4.420 nan 0.000 0.271 191 P C 0.679 177.980 177.300 0.002 0.000 1.216 191 P CA 0.164 63.260 63.100 -0.008 0.000 0.771 191 P CB 1.089 32.800 31.700 0.019 0.000 0.864 192 S N 1.314 117.011 115.700 -0.004 0.000 2.399 192 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 192 S C 1.785 176.401 174.600 0.027 0.000 1.022 192 S CA 1.706 59.910 58.200 0.005 0.000 0.983 192 S CB -0.795 62.405 63.200 0.001 0.000 0.803 192 S HN 0.673 nan 8.310 nan 0.000 0.480 193 S N 1.944 117.660 115.700 0.026 0.000 2.515 193 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 193 S C 1.736 176.365 174.600 0.047 0.000 0.987 193 S CA 0.936 59.154 58.200 0.031 0.000 0.936 193 S CB -0.491 62.722 63.200 0.022 0.000 0.766 193 S HN 0.590 nan 8.310 nan 0.000 0.528 194 S N 1.364 117.107 115.700 0.073 0.000 2.528 194 S HA 0.225 4.694 4.470 -0.001 0.000 0.219 194 S C 1.662 176.343 174.600 0.136 0.000 0.985 194 S CA -0.012 58.251 58.200 0.104 0.000 0.914 194 S CB -0.754 62.548 63.200 0.171 0.000 0.776 194 S HN 0.530 nan 8.310 nan 0.000 0.526 195 L N 1.210 122.512 121.223 0.132 0.000 2.127 195 L HA 0.026 4.365 4.340 -0.001 0.000 0.211 195 L C 2.765 179.695 176.870 0.101 0.000 1.089 195 L CA 1.263 56.191 54.840 0.148 0.000 0.757 195 L CB -0.930 41.189 42.059 0.100 0.000 0.899 195 L HN 0.555 nan 8.230 nan 0.000 0.434 196 G N -1.255 107.583 108.800 0.064 0.000 2.712 196 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.212 196 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.212 196 G C 1.512 176.429 174.900 0.029 0.000 1.142 196 G CA 1.063 46.189 45.100 0.044 0.000 0.789 196 G HN 0.468 nan 8.290 nan 0.000 0.535 197 T N -3.444 111.123 114.554 0.022 0.000 2.989 197 T HA 0.224 4.573 4.350 -0.001 0.000 0.250 197 T C 0.843 175.516 174.700 -0.046 0.000 0.981 197 T CA -0.073 62.024 62.100 -0.005 0.000 0.980 197 T CB 0.205 69.072 68.868 -0.002 0.000 1.133 197 T HN 0.106 nan 8.240 nan 0.000 0.489 198 Q N 3.815 123.568 119.800 -0.078 0.000 2.274 198 Q HA 0.465 4.804 4.340 -0.001 0.000 0.256 198 Q C -0.182 175.578 176.000 -0.400 0.000 0.927 198 Q CA -0.287 55.372 55.803 -0.239 0.000 0.939 198 Q CB 0.991 29.565 28.738 -0.274 0.000 1.201 198 Q HN 0.530 nan 8.270 nan 0.000 0.426 199 T N 1.512 115.850 114.554 -0.359 0.000 2.904 199 T HA 0.500 4.850 4.350 -0.001 0.000 0.290 199 T C -0.687 173.705 174.700 -0.514 0.000 1.018 199 T CA -0.338 61.595 62.100 -0.280 0.000 1.075 199 T CB 0.487 69.291 68.868 -0.107 0.000 0.986 199 T HN 0.448 nan 8.240 nan 0.000 0.523 200 Y N 0.637 121.013 120.300 0.128 0.000 2.346 200 Y HA 0.614 5.163 4.550 -0.001 0.000 0.332 200 Y C -0.185 175.885 175.900 0.284 0.000 0.985 200 Y CA -1.335 56.904 58.100 0.231 0.000 1.112 200 Y CB 1.529 40.113 38.460 0.205 0.000 1.170 200 Y HN 0.608 nan 8.280 nan 0.000 0.447 201 I N 3.874 124.678 120.570 0.390 0.000 2.466 201 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 201 I C -0.662 175.392 176.117 -0.106 0.000 1.026 201 I CA -0.911 60.473 61.300 0.139 0.000 1.078 201 I CB 1.397 39.426 38.000 0.048 0.000 1.249 201 I HN 0.672 nan 8.210 nan 0.000 0.429 202 c N 3.825 122.132 118.600 -0.488 0.000 2.330 202 c HA 0.551 5.121 4.570 -0.001 0.000 0.344 202 c C -0.228 173.552 174.090 -0.518 0.000 1.273 202 c CA -0.778 54.921 56.329 -1.050 0.000 1.879 202 c CB 0.139 41.786 42.510 -1.440 0.000 2.376 202 c HN 0.669 nan 8.230 nan 0.000 0.534 203 N N 2.930 121.359 118.700 -0.451 0.000 2.469 203 N HA 0.451 5.191 4.740 -0.001 0.000 0.253 203 N C -0.939 174.425 175.510 -0.243 0.000 0.970 203 N CA -0.178 52.720 53.050 -0.253 0.000 0.940 203 N CB 1.897 40.282 38.487 -0.171 0.000 1.128 203 N HN 0.649 nan 8.380 nan 0.000 0.503 204 V N 2.414 122.207 119.914 -0.202 0.000 2.459 204 V HA 0.372 4.492 4.120 -0.001 0.000 0.295 204 V C -0.028 175.988 176.094 -0.130 0.000 1.029 204 V CA -0.784 61.407 62.300 -0.181 0.000 0.874 204 V CB 1.708 33.414 31.823 -0.193 0.000 0.985 204 V HN 0.587 nan 8.190 nan 0.000 0.438 205 N N 1.887 120.518 118.700 -0.114 0.000 2.258 205 N HA 0.358 5.098 4.740 -0.001 0.000 0.299 205 N C -1.068 174.414 175.510 -0.047 0.000 1.047 205 N CA -0.554 52.452 53.050 -0.074 0.000 0.814 205 N CB 1.527 39.972 38.487 -0.070 0.000 1.413 205 N HN 0.820 nan 8.380 nan 0.000 0.478 206 H N 2.974 121.959 119.070 -0.142 0.000 2.791 206 H HA 0.197 4.752 4.556 -0.001 0.000 0.272 206 H C 0.060 175.340 175.328 -0.080 0.000 1.188 206 H CA -0.381 55.579 56.048 -0.148 0.000 1.436 206 H CB 0.996 30.658 29.762 -0.167 0.000 1.467 206 H HN 0.508 nan 8.280 nan 0.000 0.500 207 K N 3.842 124.079 120.400 -0.271 0.000 2.147 207 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 207 K C -1.213 175.212 176.600 -0.291 0.000 1.049 207 K CA 0.926 57.082 56.287 -0.220 0.000 0.936 207 K CB -0.486 31.927 32.500 -0.144 0.000 0.722 207 K HN 0.454 nan 8.250 nan 0.000 0.446 208 P HA -0.094 nan 4.420 nan 0.000 0.218 208 P C 0.515 177.702 177.300 -0.188 0.000 1.149 208 P CA 1.379 64.274 63.100 -0.341 0.000 0.817 208 P CB 0.112 31.582 31.700 -0.383 0.000 0.785 209 S N -2.588 113.001 115.700 -0.184 0.000 2.557 209 S HA 0.138 4.607 4.470 -0.001 0.000 0.223 209 S C 0.389 175.013 174.600 0.039 0.000 0.969 209 S CA -0.361 57.885 58.200 0.077 0.000 0.927 209 S CB -1.260 62.134 63.200 0.324 0.000 0.806 209 S HN 0.030 nan 8.310 nan 0.000 0.489 210 N N 0.895 119.579 118.700 -0.027 0.000 2.725 210 N HA -0.133 4.607 4.740 -0.001 0.000 0.251 210 N C -0.989 174.524 175.510 0.005 0.000 1.031 210 N CA 1.162 54.201 53.050 -0.018 0.000 0.720 210 N CB -1.774 36.707 38.487 -0.010 0.000 0.930 210 N HN 0.431 nan 8.380 nan 0.000 0.543 211 T N 0.420 114.989 114.554 0.025 0.000 2.824 211 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 211 T C 0.099 174.796 174.700 -0.006 0.000 0.995 211 T CA -0.516 61.600 62.100 0.026 0.000 1.009 211 T CB 1.978 70.887 68.868 0.067 0.000 0.955 211 T HN 0.234 nan 8.240 nan 0.000 0.452 212 K N 2.413 122.798 120.400 -0.025 0.000 2.565 212 K HA 0.669 4.988 4.320 -0.001 0.000 0.249 212 K C -1.880 174.688 176.600 -0.054 0.000 0.958 212 K CA -0.575 55.685 56.287 -0.045 0.000 0.806 212 K CB 1.303 33.779 32.500 -0.040 0.000 1.194 212 K HN 0.391 nan 8.250 nan 0.000 0.434 213 V N 2.977 122.845 119.914 -0.078 0.000 2.841 213 V HA 0.436 4.555 4.120 -0.001 0.000 0.310 213 V C -1.334 174.699 176.094 -0.102 0.000 1.090 213 V CA -0.891 61.359 62.300 -0.083 0.000 0.930 213 V CB 2.242 34.005 31.823 -0.099 0.000 1.014 213 V HN 0.827 nan 8.190 nan 0.000 0.425 214 D N 3.169 123.519 120.400 -0.085 0.000 2.471 214 D HA 0.403 5.043 4.640 -0.001 0.000 0.245 214 D C -0.598 175.656 176.300 -0.075 0.000 1.116 214 D CA -0.527 53.417 54.000 -0.093 0.000 0.853 214 D CB 2.378 43.139 40.800 -0.066 0.000 1.123 214 D HN 0.390 nan 8.370 nan 0.000 0.540 215 K N 1.848 122.191 120.400 -0.096 0.000 2.307 215 K HA 0.235 4.554 4.320 -0.001 0.000 0.263 215 K C -0.507 176.093 176.600 0.001 0.000 0.973 215 K CA -0.733 55.527 56.287 -0.046 0.000 0.846 215 K CB 1.277 33.743 32.500 -0.057 0.000 1.100 215 K HN 0.067 nan 8.250 nan 0.000 0.438 216 K N 3.439 123.865 120.400 0.043 0.000 2.276 216 K HA 0.267 4.587 4.320 -0.001 0.000 0.283 216 K C -1.075 175.607 176.600 0.137 0.000 1.044 216 K CA -0.613 55.729 56.287 0.092 0.000 0.944 216 K CB 0.787 33.328 32.500 0.069 0.000 1.012 216 K HN 0.380 nan 8.250 nan 0.000 0.472 217 V N 5.240 125.283 119.914 0.215 0.000 2.328 217 V HA 0.213 4.332 4.120 -0.001 0.000 0.278 217 V C -0.309 175.904 176.094 0.199 0.000 1.021 217 V CA -0.631 61.804 62.300 0.226 0.000 0.838 217 V CB 1.059 33.076 31.823 0.322 0.000 0.999 217 V HN 0.830 nan 8.190 nan 0.000 0.447 218 E N 5.496 125.782 120.200 0.143 0.000 2.222 218 E HA 0.478 4.828 4.350 -0.001 0.000 0.272 218 E C -2.362 174.298 176.600 0.100 0.000 0.982 218 E CA -1.754 54.718 56.400 0.120 0.000 0.842 218 E CB 1.738 31.492 29.700 0.090 0.000 1.144 218 E HN 0.451 nan 8.360 nan 0.000 0.397 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.139 63.100 0.065 0.000 0.800 219 P CB 0.000 31.736 31.700 0.060 0.000 0.726