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 1um4_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 0.000 176.104 176.094 0.017 0.000 1.182 3 V CA 0.000 62.306 62.300 0.010 0.000 1.235 3 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 4 Q N 3.210 123.024 119.800 0.023 0.000 2.495 4 Q HA 0.905 5.250 4.340 0.009 0.000 0.283 4 Q C -0.924 175.085 176.000 0.015 0.000 1.097 4 Q CA -1.003 54.822 55.803 0.037 0.000 0.836 4 Q CB 3.089 31.869 28.738 0.070 0.000 1.426 4 Q HN 0.763 nan 8.270 nan 0.000 0.459 5 L N 0.459 121.692 121.223 0.017 0.000 2.431 5 L HA 0.359 4.704 4.340 0.009 0.000 0.260 5 L C -0.170 176.714 176.870 0.024 0.000 1.098 5 L CA -0.692 54.153 54.840 0.008 0.000 0.800 5 L CB 0.721 42.774 42.059 -0.010 0.000 1.210 5 L HN 0.408 nan 8.230 nan 0.000 0.465 6 Q N 1.015 120.829 119.800 0.022 0.000 2.271 6 Q HA 0.424 4.769 4.340 0.009 0.000 0.258 6 Q C -1.256 174.755 176.000 0.018 0.000 0.936 6 Q CA -0.431 55.385 55.803 0.022 0.000 0.909 6 Q CB 2.063 30.813 28.738 0.021 0.000 1.253 6 Q HN 0.442 nan 8.270 nan 0.000 0.440 7 Q N 0.759 120.575 119.800 0.027 0.000 2.394 7 Q HA 0.377 4.723 4.340 0.009 0.000 0.273 7 Q C -0.689 175.339 176.000 0.047 0.000 1.089 7 Q CA -0.689 55.141 55.803 0.044 0.000 0.812 7 Q CB 2.323 31.088 28.738 0.045 0.000 1.353 7 Q HN 0.790 nan 8.270 nan 0.000 0.438 8 S N 0.215 115.956 115.700 0.069 0.000 2.569 8 S HA 0.277 4.752 4.470 0.009 0.000 0.274 8 S C 0.633 175.253 174.600 0.033 0.000 1.353 8 S CA -0.391 57.841 58.200 0.053 0.000 1.023 8 S CB 0.415 63.658 63.200 0.071 0.000 0.876 8 S HN 0.712 nan 8.310 nan 0.000 0.540 9 G N 0.950 109.757 108.800 0.012 0.000 2.684 9 G HA2 0.453 4.419 3.960 0.009 0.000 0.255 9 G HA3 0.453 4.419 3.960 0.009 0.000 0.255 9 G C -2.392 172.499 174.900 -0.015 0.000 1.219 9 G CA -1.449 43.645 45.100 -0.010 0.000 0.901 9 G HN 0.686 nan 8.290 nan 0.000 0.548 10 P HA 0.218 nan 4.420 nan 0.000 0.269 10 P C -0.302 176.970 177.300 -0.048 0.000 1.209 10 P CA 0.100 63.175 63.100 -0.041 0.000 0.776 10 P CB 1.186 32.844 31.700 -0.070 0.000 0.876 11 V N 0.749 120.645 119.914 -0.031 0.000 2.925 11 V HA 0.595 4.720 4.120 0.009 0.000 0.311 11 V C -0.842 175.240 176.094 -0.021 0.000 1.104 11 V CA -1.291 60.992 62.300 -0.029 0.000 0.954 11 V CB 1.877 33.690 31.823 -0.018 0.000 1.022 11 V HN 0.397 nan 8.190 nan 0.000 0.427 12 L N 4.420 125.635 121.223 -0.013 0.000 2.287 12 L HA 0.908 5.253 4.340 0.009 0.000 0.287 12 L C -0.561 176.331 176.870 0.036 0.000 1.022 12 L CA -0.170 54.680 54.840 0.017 0.000 0.814 12 L CB 1.383 43.467 42.059 0.042 0.000 1.217 12 L HN 0.900 nan 8.230 nan 0.000 0.420 13 V N 5.303 125.245 119.914 0.048 0.000 2.876 13 V HA 0.566 4.692 4.120 0.009 0.000 0.312 13 V C -0.602 175.527 176.094 0.059 0.000 1.085 13 V CA -0.816 61.508 62.300 0.039 0.000 0.945 13 V CB 2.325 34.156 31.823 0.014 0.000 1.017 13 V HN 0.859 nan 8.190 nan 0.000 0.428 14 K N 5.223 125.652 120.400 0.048 0.000 2.185 14 K HA 0.455 4.781 4.320 0.009 0.000 0.271 14 K C -2.580 174.045 176.600 0.042 0.000 1.013 14 K CA -1.512 54.807 56.287 0.053 0.000 0.943 14 K CB 0.858 33.382 32.500 0.041 0.000 0.998 14 K HN 0.474 nan 8.250 nan 0.000 0.468 15 P HA -0.074 nan 4.420 nan 0.000 0.267 15 P C 0.574 177.888 177.300 0.023 0.000 1.200 15 P CA 0.829 63.952 63.100 0.038 0.000 0.772 15 P CB 0.507 32.231 31.700 0.040 0.000 0.855 16 G N 1.021 109.831 108.800 0.017 0.000 2.234 16 G HA2 -0.181 3.785 3.960 0.009 0.000 0.260 16 G HA3 -0.181 3.785 3.960 0.009 0.000 0.260 16 G C 0.665 175.564 174.900 -0.001 0.000 0.987 16 G CA 0.051 45.155 45.100 0.007 0.000 0.625 16 G HN 0.885 nan 8.290 nan 0.000 0.532 17 G N -0.379 108.421 108.800 0.001 0.000 2.543 17 G HA2 0.799 4.764 3.960 0.009 0.000 0.267 17 G HA3 0.799 4.764 3.960 0.009 0.000 0.267 17 G C 0.258 175.145 174.900 -0.021 0.000 1.406 17 G CA 0.854 45.949 45.100 -0.009 0.000 1.048 17 G HN 1.730 nan 8.290 nan 0.000 0.548 18 S N -2.857 112.823 115.700 -0.033 0.000 2.627 18 S HA 0.721 5.196 4.470 0.009 0.000 0.283 18 S C -1.390 173.172 174.600 -0.064 0.000 1.127 18 S CA -0.765 57.402 58.200 -0.055 0.000 0.863 18 S CB 1.907 65.067 63.200 -0.066 0.000 1.121 18 S HN 1.340 nan 8.310 nan 0.000 0.479 19 V N 0.489 120.347 119.914 -0.094 0.000 2.888 19 V HA 0.787 4.912 4.120 0.009 0.000 0.309 19 V C -1.652 174.358 176.094 -0.140 0.000 1.114 19 V CA -0.597 61.641 62.300 -0.103 0.000 0.940 19 V CB 2.052 33.812 31.823 -0.105 0.000 1.021 19 V HN 1.126 nan 8.190 nan 0.000 0.426 20 K N 7.134 127.463 120.400 -0.117 0.000 2.507 20 K HA 0.724 5.049 4.320 0.009 0.000 0.252 20 K C -0.728 175.837 176.600 -0.058 0.000 0.943 20 K CA -0.709 55.505 56.287 -0.122 0.000 0.808 20 K CB 1.620 34.042 32.500 -0.131 0.000 1.142 20 K HN 0.862 nan 8.250 nan 0.000 0.426 21 M N 0.908 120.475 119.600 -0.055 0.000 2.724 21 M HA 0.567 5.052 4.480 0.009 0.000 0.310 21 M C -0.644 175.755 176.300 0.166 0.000 1.217 21 M CA -0.685 54.646 55.300 0.052 0.000 0.894 21 M CB 1.890 34.522 32.600 0.052 0.000 1.719 21 M HN 0.522 nan 8.290 nan 0.000 0.479 22 S N 0.533 116.361 115.700 0.212 0.000 2.638 22 S HA 0.842 5.317 4.470 0.009 0.000 0.302 22 S C -0.971 173.735 174.600 0.177 0.000 1.096 22 S CA -0.734 57.554 58.200 0.146 0.000 0.953 22 S CB 1.933 65.181 63.200 0.080 0.000 1.107 22 S HN 1.065 nan 8.310 nan 0.000 0.503 23 c N 1.717 120.331 118.600 0.024 0.000 2.811 23 c HA 0.878 5.453 4.570 0.009 0.000 0.352 23 c C -1.916 172.069 174.090 -0.175 0.000 1.098 23 c CA -0.389 55.913 56.329 -0.044 0.000 1.295 23 c CB 0.428 42.851 42.510 -0.144 0.000 1.758 23 c HN 1.346 nan 8.230 nan 0.000 0.488 24 K N 4.302 124.667 120.400 -0.058 0.000 2.568 24 K HA 0.817 5.142 4.320 0.009 0.000 0.273 24 K C -0.816 175.832 176.600 0.080 0.000 0.951 24 K CA -0.220 56.060 56.287 -0.012 0.000 0.854 24 K CB 0.985 33.451 32.500 -0.057 0.000 1.424 24 K HN 1.182 nan 8.250 nan 0.000 0.427 25 A N 1.192 124.096 122.820 0.139 0.000 2.407 25 A HA 0.345 4.670 4.320 0.009 0.000 0.248 25 A C 1.179 178.806 177.584 0.072 0.000 1.082 25 A CA 0.185 52.273 52.037 0.085 0.000 0.785 25 A CB 0.031 19.078 19.000 0.079 0.000 1.020 25 A HN 1.006 nan 8.150 nan 0.000 0.489 26 S N 1.504 117.234 115.700 0.049 0.000 2.354 26 S HA -0.180 4.295 4.470 0.009 0.000 0.219 26 S C 0.812 175.456 174.600 0.073 0.000 1.035 26 S CA 1.360 59.589 58.200 0.048 0.000 1.037 26 S CB -0.877 62.342 63.200 0.033 0.000 0.956 26 S HN 0.930 nan 8.310 nan 0.000 0.428 27 E N 1.786 122.046 120.200 0.100 0.000 2.349 27 E HA 0.136 4.492 4.350 0.009 0.000 0.265 27 E C 0.408 177.180 176.600 0.287 0.000 1.064 27 E CA -0.845 55.659 56.400 0.174 0.000 0.886 27 E CB 0.148 29.964 29.700 0.195 0.000 1.036 27 E HN 0.702 nan 8.360 nan 0.000 0.413 28 Y N 0.510 120.837 120.300 0.045 0.000 2.621 28 Y HA -0.005 4.551 4.550 0.009 0.000 0.330 28 Y C 0.946 176.890 175.900 0.074 0.000 1.219 28 Y CA -0.214 57.920 58.100 0.056 0.000 1.286 28 Y CB -0.426 38.060 38.460 0.043 0.000 1.053 28 Y HN 0.448 nan 8.280 nan 0.000 0.498 29 T N 3.061 117.693 114.554 0.129 0.000 2.571 29 T HA -0.056 4.299 4.350 0.009 0.000 0.239 29 T C 0.216 174.926 174.700 0.016 0.000 1.092 29 T CA 0.005 62.106 62.100 0.002 0.000 1.546 29 T CB -0.974 67.971 68.868 0.129 0.000 1.090 29 T HN 0.543 nan 8.240 nan 0.000 0.510 30 L N 5.816 126.954 121.223 -0.142 0.000 2.437 30 L HA 0.217 4.562 4.340 0.009 0.000 0.243 30 L C 0.763 177.584 176.870 -0.083 0.000 1.346 30 L CA -0.377 54.422 54.840 -0.068 0.000 1.233 30 L CB -0.525 41.466 42.059 -0.114 0.000 1.436 30 L HN 0.556 nan 8.230 nan 0.000 0.416 31 T N -0.943 113.560 114.554 -0.084 0.000 2.855 31 T HA 0.212 4.568 4.350 0.009 0.000 0.281 31 T C 0.434 174.883 174.700 -0.419 0.000 1.007 31 T CA -0.467 61.445 62.100 -0.313 0.000 1.009 31 T CB 1.817 70.377 68.868 -0.514 0.000 0.983 31 T HN 0.169 nan 8.240 nan 0.000 0.455 32 S N 2.836 118.310 115.700 -0.376 0.000 2.519 32 S HA 0.205 4.680 4.470 0.009 0.000 0.310 32 S C -0.762 173.687 174.600 -0.252 0.000 1.201 32 S CA -0.090 57.981 58.200 -0.215 0.000 1.179 32 S CB -0.614 62.423 63.200 -0.273 0.000 1.104 32 S HN 0.433 nan 8.310 nan 0.000 0.527 33 Y N 1.231 121.583 120.300 0.087 0.000 2.621 33 Y HA 0.669 5.225 4.550 0.009 0.000 0.334 33 Y C -0.042 175.857 175.900 -0.001 0.000 1.074 33 Y CA -1.375 56.678 58.100 -0.078 0.000 1.149 33 Y CB 0.861 39.134 38.460 -0.310 0.000 1.302 33 Y HN 0.408 nan 8.280 nan 0.000 0.501 34 L N 1.376 122.578 121.223 -0.036 0.000 2.329 34 L HA 0.603 4.949 4.340 0.009 0.000 0.279 34 L C -1.808 174.924 176.870 -0.229 0.000 1.014 34 L CA -0.727 54.083 54.840 -0.051 0.000 0.814 34 L CB 0.608 42.497 42.059 -0.282 0.000 1.257 34 L HN 0.383 nan 8.230 nan 0.000 0.424 35 F N 3.740 123.768 119.950 0.130 0.000 2.388 35 F HA 0.519 5.051 4.527 0.009 0.000 0.358 35 F C 0.181 176.051 175.800 0.116 0.000 1.122 35 F CA -0.495 57.531 58.000 0.043 0.000 1.056 35 F CB 1.369 40.448 39.000 0.132 0.000 1.155 35 F HN 0.361 nan 8.300 nan 0.000 0.461 36 Q N 2.956 122.787 119.800 0.051 0.000 2.256 36 Q HA 0.274 4.619 4.340 0.009 0.000 0.257 36 Q C -1.355 174.629 176.000 -0.026 0.000 0.936 36 Q CA -0.475 55.440 55.803 0.188 0.000 0.903 36 Q CB 2.222 31.028 28.738 0.112 0.000 1.263 36 Q HN 0.638 nan 8.270 nan 0.000 0.440 37 W N 1.313 122.681 121.300 0.113 0.000 2.632 37 W HA 0.579 5.245 4.660 0.009 0.000 0.328 37 W C -0.567 176.016 176.519 0.107 0.000 1.044 37 W CA -0.497 56.897 57.345 0.081 0.000 1.225 37 W CB 1.436 30.883 29.460 -0.021 0.000 1.396 37 W HN 0.178 nan 8.180 nan 0.000 0.499 38 V N 2.994 123.174 119.914 0.443 0.000 2.789 38 V HA 0.454 4.580 4.120 0.009 0.000 0.311 38 V C -0.495 175.851 176.094 0.420 0.000 1.073 38 V CA -1.584 60.982 62.300 0.444 0.000 0.921 38 V CB 1.894 34.041 31.823 0.540 0.000 1.009 38 V HN 0.425 nan 8.190 nan 0.000 0.426 39 K N 3.192 123.782 120.400 0.316 0.000 2.207 39 K HA 0.687 5.012 4.320 0.009 0.000 0.255 39 K C -1.005 175.659 176.600 0.108 0.000 0.941 39 K CA -0.582 55.772 56.287 0.110 0.000 0.825 39 K CB 1.801 34.423 32.500 0.204 0.000 1.119 39 K HN 0.774 nan 8.250 nan 0.000 0.430 40 Q N 3.767 123.563 119.800 -0.006 0.000 2.309 40 Q HA 0.220 4.565 4.340 0.009 0.000 0.254 40 Q C -1.517 174.474 176.000 -0.014 0.000 0.938 40 Q CA -0.686 55.149 55.803 0.054 0.000 0.789 40 Q CB 1.473 30.313 28.738 0.170 0.000 1.313 40 Q HN 0.522 nan 8.270 nan 0.000 0.438 41 K N 1.305 121.706 120.400 0.002 0.000 2.237 41 K HA 0.191 4.516 4.320 0.009 0.000 0.270 41 K C 0.015 176.628 176.600 0.022 0.000 1.015 41 K CA -0.237 56.052 56.287 0.004 0.000 0.949 41 K CB 1.190 33.702 32.500 0.020 0.000 0.976 41 K HN 0.524 nan 8.250 nan 0.000 0.472 42 S N 1.398 117.113 115.700 0.024 0.000 2.784 42 S HA 0.018 4.493 4.470 0.009 0.000 0.322 42 S C 1.202 175.823 174.600 0.035 0.000 1.234 42 S CA 1.075 59.294 58.200 0.032 0.000 1.064 42 S CB -0.731 62.491 63.200 0.038 0.000 0.787 42 S HN 0.858 nan 8.310 nan 0.000 0.506 43 G N 3.712 112.532 108.800 0.034 0.000 2.175 43 G HA2 -0.243 3.722 3.960 0.009 0.000 0.265 43 G HA3 -0.243 3.722 3.960 0.009 0.000 0.265 43 G C 0.074 174.990 174.900 0.026 0.000 0.979 43 G CA 0.890 46.008 45.100 0.030 0.000 0.663 43 G HN 0.778 nan 8.290 nan 0.000 0.533 44 Q N -0.777 119.040 119.800 0.028 0.000 2.699 44 Q HA 0.640 4.985 4.340 0.009 0.000 0.240 44 Q C 1.084 177.099 176.000 0.025 0.000 1.033 44 Q CA -0.642 55.177 55.803 0.026 0.000 0.938 44 Q CB 0.904 29.659 28.738 0.029 0.000 1.312 44 Q HN 0.336 nan 8.270 nan 0.000 0.507 45 G N -0.079 108.738 108.800 0.028 0.000 2.508 45 G HA2 0.485 4.450 3.960 0.009 0.000 0.278 45 G HA3 0.485 4.450 3.960 0.009 0.000 0.278 45 G C -0.697 174.232 174.900 0.049 0.000 1.389 45 G CA -0.668 44.449 45.100 0.028 0.000 1.050 45 G HN 0.312 nan 8.290 nan 0.000 0.522 46 L N -0.276 120.981 121.223 0.056 0.000 2.322 46 L HA 0.522 4.867 4.340 0.009 0.000 0.279 46 L C -0.003 176.965 176.870 0.164 0.000 1.036 46 L CA -0.433 54.468 54.840 0.101 0.000 0.807 46 L CB 1.805 43.902 42.059 0.062 0.000 1.226 46 L HN 0.538 nan 8.230 nan 0.000 0.433 47 E N 2.023 122.363 120.200 0.234 0.000 2.241 47 E HA 0.144 4.499 4.350 0.009 0.000 0.263 47 E C -1.618 175.242 176.600 0.433 0.000 0.882 47 E CA -0.795 55.791 56.400 0.309 0.000 0.769 47 E CB 1.587 31.453 29.700 0.277 0.000 1.185 47 E HN 0.482 nan 8.360 nan 0.000 0.415 48 W N 6.673 128.137 121.300 0.273 0.000 2.251 48 W HA 0.184 4.849 4.660 0.009 0.000 0.327 48 W C -0.130 176.593 176.519 0.340 0.000 1.361 48 W CA 0.056 57.567 57.345 0.276 0.000 1.234 48 W CB 0.461 30.051 29.460 0.216 0.000 1.212 48 W HN 0.655 nan 8.180 nan 0.000 0.557 49 I N 4.344 124.630 120.570 -0.474 0.000 2.729 49 I HA 0.399 4.574 4.170 0.009 0.000 0.256 49 I C 1.388 176.750 176.117 -1.259 0.000 1.115 49 I CA 0.752 61.592 61.300 -0.767 0.000 1.446 49 I CB -0.404 37.223 38.000 -0.622 0.000 1.176 49 I HN 0.583 nan 8.210 nan 0.000 0.446 50 G N -0.194 107.712 108.800 -1.490 0.000 2.315 50 G HA2 0.322 4.288 3.960 0.009 0.000 0.294 50 G HA3 0.322 4.288 3.960 0.009 0.000 0.294 50 G C -2.075 172.696 174.900 -0.215 0.000 1.300 50 G CA -0.498 43.845 45.100 -1.262 0.000 0.843 50 G HN 0.091 nan 8.290 nan 0.000 0.527 51 Y N -1.187 119.109 120.300 -0.007 0.000 2.576 51 Y HA 0.889 5.444 4.550 0.009 0.000 0.346 51 Y C -1.114 174.844 175.900 0.097 0.000 1.018 51 Y CA -2.460 55.770 58.100 0.216 0.000 1.050 51 Y CB 1.969 40.615 38.460 0.309 0.000 1.280 51 Y HN 0.960 nan 8.280 nan 0.000 0.474 52 I N 2.639 123.573 120.570 0.608 0.000 2.534 52 I HA 0.394 4.569 4.170 0.009 0.000 0.288 52 I C -2.227 174.267 176.117 0.629 0.000 1.077 52 I CA -1.402 60.185 61.300 0.478 0.000 1.051 52 I CB 1.667 39.844 38.000 0.296 0.000 1.234 52 I HN 0.776 nan 8.210 nan 0.000 0.425 53 Y N 9.415 129.951 120.300 0.395 0.000 2.721 53 Y HA 0.439 4.994 4.550 0.009 0.000 0.328 53 Y C -1.866 174.195 175.900 0.268 0.000 1.003 53 Y CA -2.514 55.763 58.100 0.295 0.000 1.275 53 Y CB 1.175 39.764 38.460 0.215 0.000 1.097 53 Y HN 0.556 nan 8.280 nan 0.000 0.514 54 P HA -0.304 nan 4.420 nan 0.000 0.217 54 P C 1.145 178.403 177.300 -0.070 0.000 1.148 54 P CA 1.547 64.718 63.100 0.118 0.000 0.834 54 P CB -0.073 31.756 31.700 0.214 0.000 0.783 55 Y N 2.050 122.069 120.300 -0.468 0.000 2.040 55 Y HA -0.256 4.299 4.550 0.009 0.000 0.275 55 Y C 1.515 177.185 175.900 -0.383 0.000 1.171 55 Y CA 2.337 60.099 58.100 -0.564 0.000 1.123 55 Y CB -1.091 36.715 38.460 -1.090 0.000 0.963 55 Y HN 0.137 nan 8.280 nan 0.000 0.493 56 N N -2.084 116.295 118.700 -0.535 0.000 2.200 56 N HA 0.234 4.979 4.740 0.009 0.000 0.224 56 N C 1.193 176.642 175.510 -0.102 0.000 1.179 56 N CA 0.479 53.323 53.050 -0.343 0.000 0.877 56 N CB 0.794 39.166 38.487 -0.192 0.000 1.072 56 N HN 0.396 nan 8.380 nan 0.000 0.519 57 G N 0.473 109.249 108.800 -0.041 0.000 2.168 57 G HA2 -0.278 3.687 3.960 0.009 0.000 0.263 57 G HA3 -0.278 3.687 3.960 0.009 0.000 0.263 57 G C 0.465 175.448 174.900 0.138 0.000 0.977 57 G CA -0.030 45.101 45.100 0.052 0.000 0.659 57 G HN 0.648 nan 8.290 nan 0.000 0.533 58 G N 0.183 109.119 108.800 0.228 0.000 2.353 58 G HA2 0.586 4.551 3.960 0.009 0.000 0.239 58 G HA3 0.586 4.551 3.960 0.009 0.000 0.239 58 G C 0.407 175.515 174.900 0.347 0.000 1.295 58 G CA 1.411 46.706 45.100 0.325 0.000 0.884 58 G HN 1.612 nan 8.290 nan 0.000 0.537 59 T N -0.863 113.754 114.554 0.106 0.000 2.883 59 T HA 0.776 5.131 4.350 0.009 0.000 0.301 59 T C -0.641 173.676 174.700 -0.639 0.000 1.158 59 T CA -1.102 60.812 62.100 -0.311 0.000 1.007 59 T CB 2.514 71.231 68.868 -0.252 0.000 1.186 59 T HN 0.778 nan 8.240 nan 0.000 0.499 60 R N 0.766 120.559 120.500 -1.177 0.000 2.536 60 R HA 0.539 4.885 4.340 0.009 0.000 0.269 60 R C -2.092 173.742 176.300 -0.777 0.000 1.113 60 R CA -0.724 54.942 56.100 -0.723 0.000 0.948 60 R CB 1.475 31.435 30.300 -0.566 0.000 1.237 60 R HN 0.776 nan 8.270 nan 0.000 0.441 61 Y N 1.300 121.508 120.300 -0.153 0.000 2.485 61 Y HA 0.361 4.917 4.550 0.009 0.000 0.345 61 Y C 0.350 176.211 175.900 -0.066 0.000 0.998 61 Y CA -1.058 56.890 58.100 -0.254 0.000 1.059 61 Y CB 1.429 39.780 38.460 -0.181 0.000 1.234 61 Y HN 0.481 nan 8.280 nan 0.000 0.461 62 N N 2.290 120.979 118.700 -0.018 0.000 2.468 62 N HA -0.042 4.703 4.740 0.009 0.000 0.265 62 N C 0.728 176.436 175.510 0.330 0.000 1.199 62 N CA 0.318 53.557 53.050 0.314 0.000 0.928 62 N CB 0.803 39.532 38.487 0.403 0.000 1.059 62 N HN 0.702 nan 8.380 nan 0.000 0.467 63 E N 3.455 123.816 120.200 0.268 0.000 2.265 63 E HA -0.171 4.184 4.350 0.009 0.000 0.196 63 E C 0.869 177.553 176.600 0.139 0.000 0.996 63 E CA 0.910 57.419 56.400 0.182 0.000 0.832 63 E CB 0.114 29.898 29.700 0.141 0.000 0.756 63 E HN 0.659 nan 8.360 nan 0.000 0.491 64 K N -0.181 120.297 120.400 0.130 0.000 2.360 64 K HA -0.092 4.233 4.320 0.009 0.000 0.201 64 K C 1.446 177.944 176.600 -0.170 0.000 1.046 64 K CA 0.668 56.937 56.287 -0.030 0.000 0.945 64 K CB -0.169 32.275 32.500 -0.093 0.000 0.750 64 K HN 0.105 nan 8.250 nan 0.000 0.464 65 F N 0.861 120.831 119.950 0.035 0.000 2.811 65 F HA 0.089 4.621 4.527 0.009 0.000 0.301 65 F C 0.306 176.093 175.800 -0.021 0.000 1.151 65 F CA 0.077 58.082 58.000 0.010 0.000 1.412 65 F CB -0.031 38.968 39.000 -0.002 0.000 1.113 65 F HN -0.109 nan 8.300 nan 0.000 0.579 66 R N 0.001 120.553 120.500 0.086 0.000 3.516 66 R HA -0.239 4.106 4.340 0.009 0.000 0.271 66 R C 1.306 177.608 176.300 0.004 0.000 1.098 66 R CA 0.487 56.606 56.100 0.033 0.000 0.732 66 R CB -2.371 27.934 30.300 0.008 0.000 1.152 66 R HN 0.512 nan 8.270 nan 0.000 0.455 67 G N -0.545 108.241 108.800 -0.022 0.000 2.168 67 G HA2 -0.405 3.561 3.960 0.009 0.000 0.263 67 G HA3 -0.405 3.561 3.960 0.009 0.000 0.263 67 G C 0.818 175.627 174.900 -0.151 0.000 0.977 67 G CA 0.872 45.885 45.100 -0.144 0.000 0.659 67 G HN 0.495 nan 8.290 nan 0.000 0.533 68 K N 0.014 120.384 120.400 -0.049 0.000 2.366 68 K HA 0.379 4.705 4.320 0.009 0.000 0.198 68 K C 1.387 177.927 176.600 -0.100 0.000 1.044 68 K CA 0.832 57.095 56.287 -0.040 0.000 0.973 68 K CB 0.254 32.783 32.500 0.049 0.000 0.767 68 K HN 0.617 nan 8.250 nan 0.000 0.475 69 A N 1.456 124.178 122.820 -0.164 0.000 2.292 69 A HA 0.394 4.719 4.320 0.009 0.000 0.319 69 A C -0.516 176.842 177.584 -0.377 0.000 1.206 69 A CA -0.300 51.585 52.037 -0.253 0.000 0.835 69 A CB 0.964 19.773 19.000 -0.319 0.000 1.164 69 A HN -0.021 nan 8.150 nan 0.000 0.505 70 T N 3.087 117.496 114.554 -0.241 0.000 2.841 70 T HA 0.542 4.897 4.350 0.009 0.000 0.285 70 T C -0.631 174.038 174.700 -0.051 0.000 0.991 70 T CA -0.135 61.871 62.100 -0.156 0.000 0.966 70 T CB 0.656 69.425 68.868 -0.165 0.000 0.962 70 T HN 0.479 nan 8.240 nan 0.000 0.438 71 L N 3.668 124.964 121.223 0.121 0.000 2.329 71 L HA 0.769 5.114 4.340 0.009 0.000 0.279 71 L C 0.613 177.496 176.870 0.021 0.000 1.014 71 L CA -0.613 54.192 54.840 -0.057 0.000 0.814 71 L CB 1.893 43.867 42.059 -0.142 0.000 1.257 71 L HN 0.792 nan 8.230 nan 0.000 0.424 72 T N -1.086 113.483 114.554 0.025 0.000 2.778 72 T HA 0.851 5.206 4.350 0.009 0.000 0.293 72 T C -0.559 174.223 174.700 0.136 0.000 1.144 72 T CA -0.703 61.450 62.100 0.088 0.000 1.010 72 T CB 2.017 70.932 68.868 0.078 0.000 1.325 72 T HN 0.619 nan 8.240 nan 0.000 0.515 73 S N -0.445 115.342 115.700 0.145 0.000 2.565 73 S HA 0.603 5.078 4.470 0.009 0.000 0.269 73 S C -2.106 172.570 174.600 0.127 0.000 1.153 73 S CA -0.877 57.378 58.200 0.092 0.000 0.835 73 S CB 1.890 65.106 63.200 0.026 0.000 1.122 73 S HN 0.884 nan 8.310 nan 0.000 0.462 74 D N 0.576 121.035 120.400 0.098 0.000 2.462 74 D HA 0.390 5.035 4.640 0.009 0.000 0.249 74 D C 0.797 177.130 176.300 0.055 0.000 1.117 74 D CA -0.593 53.471 54.000 0.108 0.000 0.900 74 D CB 0.895 41.800 40.800 0.175 0.000 1.039 74 D HN 0.580 nan 8.370 nan 0.000 0.516 75 K N 0.906 121.336 120.400 0.050 0.000 2.127 75 K HA -0.196 4.129 4.320 0.009 0.000 0.208 75 K C 1.780 178.414 176.600 0.056 0.000 1.047 75 K CA 1.177 57.495 56.287 0.052 0.000 0.927 75 K CB 0.003 32.520 32.500 0.028 0.000 0.716 75 K HN 0.262 nan 8.250 nan 0.000 0.450 76 S N 0.530 116.260 115.700 0.051 0.000 2.365 76 S HA -0.145 4.330 4.470 0.009 0.000 0.225 76 S C 1.808 176.448 174.600 0.067 0.000 1.039 76 S CA 1.884 60.117 58.200 0.054 0.000 1.033 76 S CB -0.076 63.154 63.200 0.049 0.000 0.887 76 S HN 0.246 nan 8.310 nan 0.000 0.447 77 S N 0.765 116.504 115.700 0.064 0.000 2.556 77 S HA 0.261 4.736 4.470 0.009 0.000 0.216 77 S C 0.615 175.250 174.600 0.058 0.000 0.970 77 S CA 0.166 58.404 58.200 0.064 0.000 0.912 77 S CB -0.367 62.866 63.200 0.055 0.000 0.790 77 S HN 0.788 nan 8.310 nan 0.000 0.504 78 N N 1.317 120.052 118.700 0.059 0.000 2.747 78 N HA -0.156 4.589 4.740 0.009 0.000 0.249 78 N C -1.181 174.301 175.510 -0.047 0.000 1.107 78 N CA 0.480 53.584 53.050 0.090 0.000 0.707 78 N CB -0.918 37.676 38.487 0.178 0.000 1.054 78 N HN 0.223 nan 8.380 nan 0.000 0.555 79 T N 0.687 115.137 114.554 -0.173 0.000 2.837 79 T HA 0.651 5.006 4.350 0.009 0.000 0.285 79 T C 0.076 174.383 174.700 -0.656 0.000 0.984 79 T CA 0.033 61.879 62.100 -0.423 0.000 1.049 79 T CB 1.725 70.342 68.868 -0.418 0.000 0.947 79 T HN 0.382 nan 8.240 nan 0.000 0.472 80 A N 2.943 125.278 122.820 -0.809 0.000 2.337 80 A HA 0.787 5.112 4.320 0.009 0.000 0.329 80 A C -1.509 175.793 177.584 -0.470 0.000 1.146 80 A CA -0.681 51.014 52.037 -0.570 0.000 0.800 80 A CB 0.641 19.300 19.000 -0.568 0.000 1.220 80 A HN 0.804 nan 8.150 nan 0.000 0.472 81 Y N 0.701 120.944 120.300 -0.094 0.000 2.446 81 Y HA 0.589 5.144 4.550 0.009 0.000 0.345 81 Y C -0.364 175.223 175.900 -0.522 0.000 0.984 81 Y CA -0.899 57.072 58.100 -0.214 0.000 1.058 81 Y CB 2.141 40.506 38.460 -0.159 0.000 1.220 81 Y HN 0.598 nan 8.280 nan 0.000 0.455 82 L N 3.611 124.460 121.223 -0.624 0.000 2.325 82 L HA 0.547 4.893 4.340 0.009 0.000 0.281 82 L C -0.833 175.766 176.870 -0.451 0.000 1.004 82 L CA -0.531 53.809 54.840 -0.832 0.000 0.823 82 L CB 1.295 42.479 42.059 -1.458 0.000 1.236 82 L HN 0.629 nan 8.230 nan 0.000 0.415 83 E N 5.486 125.487 120.200 -0.331 0.000 2.171 83 E HA 0.438 4.793 4.350 0.009 0.000 0.271 83 E C -1.787 174.666 176.600 -0.245 0.000 0.916 83 E CA -0.570 55.682 56.400 -0.246 0.000 0.774 83 E CB 1.556 31.146 29.700 -0.184 0.000 1.128 83 E HN 0.735 nan 8.360 nan 0.000 0.403 84 L N 3.060 124.149 121.223 -0.223 0.000 2.333 84 L HA 0.368 4.713 4.340 0.009 0.000 0.280 84 L C 0.331 177.135 176.870 -0.110 0.000 1.004 84 L CA -0.640 54.098 54.840 -0.170 0.000 0.820 84 L CB 1.817 43.757 42.059 -0.199 0.000 1.247 84 L HN 0.524 nan 8.230 nan 0.000 0.416 85 S N 0.596 116.249 115.700 -0.078 0.000 2.747 85 S HA 0.424 4.899 4.470 0.009 0.000 0.300 85 S C 0.403 174.987 174.600 -0.027 0.000 1.121 85 S CA -0.517 57.649 58.200 -0.058 0.000 0.995 85 S CB 1.634 64.794 63.200 -0.066 0.000 1.113 85 S HN 0.638 nan 8.310 nan 0.000 0.547 86 S N 0.104 115.790 115.700 -0.023 0.000 3.378 86 S HA -0.136 4.339 4.470 0.009 0.000 0.365 86 S C 0.068 174.672 174.600 0.006 0.000 0.951 86 S CA 0.007 58.202 58.200 -0.009 0.000 1.274 86 S CB -2.049 61.146 63.200 -0.009 0.000 0.915 86 S HN 0.574 nan 8.310 nan 0.000 0.513 87 L N 2.290 123.518 121.223 0.008 0.000 2.461 87 L HA 0.387 4.733 4.340 0.009 0.000 0.272 87 L C 1.107 178.000 176.870 0.037 0.000 1.197 87 L CA 0.482 55.339 54.840 0.028 0.000 0.836 87 L CB 0.561 42.635 42.059 0.024 0.000 1.105 87 L HN 0.635 nan 8.230 nan 0.000 0.477 88 T N -2.549 112.037 114.554 0.053 0.000 2.838 88 T HA 0.241 4.596 4.350 0.009 0.000 0.292 88 T C 0.737 175.480 174.700 0.071 0.000 1.113 88 T CA -0.561 61.571 62.100 0.053 0.000 1.008 88 T CB 1.480 70.373 68.868 0.041 0.000 1.259 88 T HN 0.381 nan 8.240 nan 0.000 0.520 89 S N 0.237 115.978 115.700 0.070 0.000 2.420 89 S HA -0.131 4.345 4.470 0.009 0.000 0.237 89 S C 1.729 176.381 174.600 0.086 0.000 1.023 89 S CA 1.200 59.450 58.200 0.083 0.000 0.991 89 S CB -0.484 62.761 63.200 0.075 0.000 0.792 89 S HN 0.770 nan 8.310 nan 0.000 0.488 90 E N 1.431 121.675 120.200 0.073 0.000 2.265 90 E HA -0.165 4.190 4.350 0.009 0.000 0.196 90 E C 0.574 177.240 176.600 0.111 0.000 0.996 90 E CA 0.793 57.234 56.400 0.069 0.000 0.832 90 E CB -0.171 29.553 29.700 0.041 0.000 0.756 90 E HN 0.472 nan 8.360 nan 0.000 0.491 91 D N -0.005 120.482 120.400 0.145 0.000 2.340 91 D HA 0.012 4.657 4.640 0.009 0.000 0.220 91 D C -0.046 176.423 176.300 0.281 0.000 1.039 91 D CA 0.146 54.293 54.000 0.246 0.000 0.866 91 D CB 0.242 41.162 40.800 0.200 0.000 0.913 91 D HN -0.096 nan 8.370 nan 0.000 0.523 92 S N 0.796 116.603 115.700 0.179 0.000 2.465 92 S HA 0.497 4.973 4.470 0.009 0.000 0.280 92 S C 0.276 174.946 174.600 0.117 0.000 1.232 92 S CA -0.324 57.970 58.200 0.156 0.000 1.066 92 S CB 0.990 64.260 63.200 0.117 0.000 0.929 92 S HN 0.350 nan 8.310 nan 0.000 0.494 93 A N 3.231 126.117 122.820 0.111 0.000 2.456 93 A HA 0.584 4.909 4.320 0.009 0.000 0.294 93 A C -1.369 176.139 177.584 -0.127 0.000 1.057 93 A CA -0.732 51.267 52.037 -0.064 0.000 0.623 93 A CB 0.479 19.349 19.000 -0.216 0.000 1.338 93 A HN 0.488 nan 8.150 nan 0.000 0.464 94 V N 0.814 120.600 119.914 -0.213 0.000 2.439 94 V HA 0.489 4.615 4.120 0.009 0.000 0.282 94 V C -1.160 174.694 176.094 -0.399 0.000 1.039 94 V CA -0.013 62.152 62.300 -0.226 0.000 0.913 94 V CB 0.761 32.438 31.823 -0.243 0.000 0.983 94 V HN 0.644 nan 8.190 nan 0.000 0.460 95 Y N 4.137 124.387 120.300 -0.083 0.000 2.335 95 Y HA 0.608 5.163 4.550 0.009 0.000 0.338 95 Y C -0.349 175.549 175.900 -0.003 0.000 0.977 95 Y CA -0.558 57.597 58.100 0.091 0.000 1.114 95 Y CB 1.310 39.891 38.460 0.203 0.000 1.182 95 Y HN 0.523 nan 8.280 nan 0.000 0.463 96 Y N 1.789 122.276 120.300 0.310 0.000 2.487 96 Y HA 0.610 5.165 4.550 0.009 0.000 0.337 96 Y C 0.147 176.024 175.900 -0.038 0.000 1.076 96 Y CA -1.195 57.028 58.100 0.204 0.000 1.115 96 Y CB 1.484 40.157 38.460 0.355 0.000 1.235 96 Y HN 0.701 nan 8.280 nan 0.000 0.468 97 c N 0.418 118.910 118.600 -0.181 0.000 2.561 97 c HA 1.017 5.593 4.570 0.009 0.000 0.319 97 c C -0.382 173.419 174.090 -0.481 0.000 1.198 97 c CA -0.939 54.932 56.329 -0.763 0.000 1.665 97 c CB 0.555 42.242 42.510 -1.372 0.000 2.258 97 c HN 1.024 nan 8.230 nan 0.000 0.493 98 A N 2.522 124.948 122.820 -0.657 0.000 2.414 98 A HA 0.860 5.186 4.320 0.009 0.000 0.306 98 A C -0.646 176.561 177.584 -0.628 0.000 1.054 98 A CA -0.590 50.916 52.037 -0.886 0.000 0.724 98 A CB 1.181 19.201 19.000 -1.632 0.000 1.267 98 A HN 1.043 nan 8.150 nan 0.000 0.418 99 R N 0.976 121.104 120.500 -0.620 0.000 2.474 99 R HA 0.701 5.046 4.340 0.009 0.000 0.295 99 R C -0.189 175.777 176.300 -0.556 0.000 0.980 99 R CA 0.544 56.219 56.100 -0.708 0.000 0.934 99 R CB 1.086 30.908 30.300 -0.798 0.000 1.101 99 R HN 1.147 nan 8.270 nan 0.000 0.469 100 S N 1.084 116.521 115.700 -0.437 0.000 2.661 100 S HA 0.602 5.078 4.470 0.009 0.000 0.268 100 S C -1.335 173.187 174.600 -0.130 0.000 1.162 100 S CA -0.677 57.366 58.200 -0.262 0.000 0.817 100 S CB 1.497 64.541 63.200 -0.260 0.000 1.141 100 S HN 0.720 nan 8.310 nan 0.000 0.477 101 S N -0.075 115.562 115.700 -0.106 0.000 2.625 101 S HA 0.506 4.982 4.470 0.009 0.000 0.271 101 S C 0.726 175.243 174.600 -0.139 0.000 1.161 101 S CA -0.395 57.733 58.200 -0.119 0.000 0.820 101 S CB 1.057 64.229 63.200 -0.046 0.000 1.137 101 S HN 1.048 nan 8.310 nan 0.000 0.470 102 M N 1.777 121.280 119.600 -0.161 0.000 2.149 102 M HA -0.126 4.359 4.480 0.009 0.000 0.261 102 M C 1.829 178.070 176.300 -0.099 0.000 1.064 102 M CA 2.523 57.740 55.300 -0.138 0.000 1.102 102 M CB -0.423 32.093 32.600 -0.139 0.000 1.369 102 M HN 0.911 nan 8.290 nan 0.000 0.408 103 S N -1.925 113.723 115.700 -0.087 0.000 2.528 103 S HA 0.000 4.476 4.470 0.009 0.000 0.219 103 S C 0.432 175.002 174.600 -0.051 0.000 0.985 103 S CA 0.405 58.567 58.200 -0.064 0.000 0.914 103 S CB 0.136 63.300 63.200 -0.060 0.000 0.776 103 S HN 0.534 nan 8.310 nan 0.000 0.526 104 D N 2.284 122.652 120.400 -0.053 0.000 2.735 104 D HA 0.331 4.976 4.640 0.009 0.000 0.291 104 D C -2.989 173.266 176.300 -0.075 0.000 1.205 104 D CA -1.924 52.048 54.000 -0.047 0.000 0.777 104 D CB 1.329 42.117 40.800 -0.020 0.000 1.234 104 D HN 0.128 nan 8.370 nan 0.000 0.520 105 P HA 0.166 nan 4.420 nan 0.000 0.264 105 P C 0.826 178.066 177.300 -0.099 0.000 1.193 105 P CA 0.248 63.289 63.100 -0.098 0.000 0.763 105 P CB 0.729 32.383 31.700 -0.076 0.000 0.810 106 G N 3.248 111.947 108.800 -0.168 0.000 2.441 106 G HA2 -0.233 3.732 3.960 0.009 0.000 0.298 106 G HA3 -0.233 3.732 3.960 0.009 0.000 0.298 106 G C 1.131 175.930 174.900 -0.169 0.000 0.949 106 G CA 0.308 45.264 45.100 -0.239 0.000 1.072 106 G HN 0.736 nan 8.290 nan 0.000 0.512 107 A N -0.170 122.530 122.820 -0.200 0.000 1.898 107 A HA 0.174 4.499 4.320 0.009 0.000 0.216 107 A C 1.202 178.713 177.584 -0.120 0.000 1.181 107 A CA 1.691 53.649 52.037 -0.132 0.000 0.620 107 A CB 0.001 18.908 19.000 -0.155 0.000 0.819 107 A HN 0.694 nan 8.150 nan 0.000 0.442 108 N N -2.910 115.636 118.700 -0.257 0.000 2.225 108 N HA 0.527 5.273 4.740 0.009 0.000 0.298 108 N C -1.505 173.817 175.510 -0.314 0.000 1.076 108 N CA -0.338 52.606 53.050 -0.176 0.000 0.792 108 N CB 1.198 39.569 38.487 -0.193 0.000 1.498 108 N HN 0.416 nan 8.380 nan 0.000 0.474 109 W N 0.394 121.644 121.300 -0.084 0.000 2.736 109 W HA 0.654 5.319 4.660 0.009 0.000 0.335 109 W C 0.653 177.166 176.519 -0.009 0.000 1.059 109 W CA -0.617 56.695 57.345 -0.056 0.000 1.226 109 W CB 1.606 31.027 29.460 -0.066 0.000 1.416 109 W HN 0.536 nan 8.180 nan 0.000 0.505 110 G N 1.915 110.863 108.800 0.247 0.000 2.562 110 G HA2 0.353 4.319 3.960 0.009 0.000 0.275 110 G HA3 0.353 4.319 3.960 0.009 0.000 0.275 110 G C -2.059 173.020 174.900 0.299 0.000 1.196 110 G CA -1.029 44.178 45.100 0.179 0.000 0.908 110 G HN 0.286 nan 8.290 nan 0.000 0.524 111 P HA 0.164 nan 4.420 nan 0.000 0.229 111 P C 0.801 178.140 177.300 0.065 0.000 1.160 111 P CA 1.231 64.428 63.100 0.161 0.000 0.777 111 P CB 0.244 31.989 31.700 0.075 0.000 0.814 112 G N -1.444 107.321 108.800 -0.058 0.000 2.719 112 G HA2 -0.074 3.891 3.960 0.009 0.000 0.686 112 G HA3 -0.074 3.891 3.960 0.009 0.000 0.686 112 G C -0.752 174.042 174.900 -0.175 0.000 1.201 112 G CA -0.883 43.964 45.100 -0.423 0.000 0.768 112 G HN 0.010 nan 8.290 nan 0.000 0.629 113 T N 1.871 116.375 114.554 -0.084 0.000 2.786 113 T HA 0.555 4.911 4.350 0.009 0.000 0.283 113 T C 0.435 175.168 174.700 0.055 0.000 0.992 113 T CA -0.443 61.673 62.100 0.028 0.000 0.954 113 T CB 1.470 70.410 68.868 0.119 0.000 0.934 113 T HN 0.780 nan 8.240 nan 0.000 0.440 114 L N 5.245 126.477 121.223 0.015 0.000 2.261 114 L HA 0.561 4.906 4.340 0.009 0.000 0.289 114 L C -0.873 176.033 176.870 0.061 0.000 1.059 114 L CA -0.487 54.368 54.840 0.024 0.000 0.816 114 L CB 0.330 42.373 42.059 -0.027 0.000 1.191 114 L HN 0.368 nan 8.230 nan 0.000 0.431 115 V N 3.985 123.986 119.914 0.145 0.000 2.398 115 V HA 0.393 4.519 4.120 0.009 0.000 0.286 115 V C 0.143 176.298 176.094 0.101 0.000 1.026 115 V CA -0.386 61.992 62.300 0.130 0.000 0.868 115 V CB 1.706 33.652 31.823 0.205 0.000 0.982 115 V HN 0.750 nan 8.190 nan 0.000 0.443 116 T N 4.439 119.021 114.554 0.046 0.000 2.791 116 T HA 0.430 4.785 4.350 0.009 0.000 0.288 116 T C -0.327 174.420 174.700 0.077 0.000 0.999 116 T CA -0.312 61.812 62.100 0.041 0.000 0.952 116 T CB 1.370 70.199 68.868 -0.064 0.000 0.938 116 T HN 0.330 nan 8.240 nan 0.000 0.444 117 V N 3.737 123.716 119.914 0.108 0.000 2.348 117 V HA 0.703 4.828 4.120 0.009 0.000 0.270 117 V C 0.238 176.419 176.094 0.146 0.000 1.037 117 V CA -0.207 62.158 62.300 0.109 0.000 0.872 117 V CB 0.913 32.794 31.823 0.097 0.000 1.002 117 V HN 0.912 nan 8.190 nan 0.000 0.464 118 S N 2.833 118.634 115.700 0.167 0.000 2.565 118 S HA 0.389 4.864 4.470 0.009 0.000 0.269 118 S C 0.795 175.489 174.600 0.156 0.000 1.153 118 S CA 0.122 58.446 58.200 0.206 0.000 0.835 118 S CB 2.161 65.611 63.200 0.417 0.000 1.122 118 S HN 0.839 nan 8.310 nan 0.000 0.462 119 S N 1.954 117.714 115.700 0.100 0.000 2.501 119 S HA 0.401 4.876 4.470 0.009 0.000 0.220 119 S C 0.960 175.589 174.600 0.047 0.000 0.997 119 S CA 0.340 58.577 58.200 0.060 0.000 0.919 119 S CB -0.408 62.808 63.200 0.027 0.000 0.778 119 S HN 1.205 nan 8.310 nan 0.000 0.523 120 A N 2.643 125.477 122.820 0.023 0.000 2.483 120 A HA 0.540 4.865 4.320 0.009 0.000 0.238 120 A C 0.744 178.380 177.584 0.087 0.000 1.070 120 A CA -0.085 51.904 52.037 -0.080 0.000 0.770 120 A CB 0.004 18.710 19.000 -0.490 0.000 1.008 120 A HN 0.681 nan 8.150 nan 0.000 0.497 121 S N 1.171 116.905 115.700 0.058 0.000 2.617 121 S HA 0.476 4.952 4.470 0.009 0.000 0.269 121 S C 0.413 175.169 174.600 0.260 0.000 1.292 121 S CA 0.091 58.374 58.200 0.137 0.000 1.010 121 S CB 0.970 64.217 63.200 0.079 0.000 0.944 121 S HN 0.998 nan 8.310 nan 0.000 0.536 122 T N 0.457 115.168 114.554 0.262 0.000 2.898 122 T HA 0.313 4.668 4.350 0.009 0.000 0.301 122 T C -0.507 174.361 174.700 0.282 0.000 1.049 122 T CA -0.321 61.979 62.100 0.333 0.000 1.095 122 T CB -0.008 68.997 68.868 0.228 0.000 0.976 122 T HN 0.748 nan 8.240 nan 0.000 0.539 123 K N 2.385 122.993 120.400 0.347 0.000 2.553 123 K HA 0.531 4.856 4.320 0.009 0.000 0.250 123 K C -0.031 176.700 176.600 0.219 0.000 0.953 123 K CA -0.789 55.638 56.287 0.233 0.000 0.800 123 K CB 1.257 33.862 32.500 0.176 0.000 1.243 123 K HN 0.791 nan 8.250 nan 0.000 0.435 124 G N 4.010 112.914 108.800 0.173 0.000 2.527 124 G HA2 0.306 4.271 3.960 0.009 0.000 0.248 124 G HA3 0.306 4.271 3.960 0.009 0.000 0.248 124 G C -2.386 172.524 174.900 0.017 0.000 1.231 124 G CA -0.900 44.272 45.100 0.120 0.000 0.838 124 G HN 0.445 nan 8.290 nan 0.000 0.570 125 P HA 0.285 nan 4.420 nan 0.000 0.279 125 P C -0.484 176.750 177.300 -0.111 0.000 1.252 125 P CA -0.436 62.638 63.100 -0.044 0.000 0.811 125 P CB 1.665 33.283 31.700 -0.136 0.000 1.035 126 S N 0.041 115.635 115.700 -0.176 0.000 2.525 126 S HA 0.422 4.898 4.470 0.009 0.000 0.290 126 S C -0.223 173.995 174.600 -0.637 0.000 1.152 126 S CA -0.588 57.362 58.200 -0.416 0.000 1.072 126 S CB 0.837 63.754 63.200 -0.471 0.000 1.027 126 S HN 0.204 nan 8.310 nan 0.000 0.500 127 V N 4.363 123.882 119.914 -0.659 0.000 2.378 127 V HA 0.527 4.652 4.120 0.009 0.000 0.288 127 V C -1.204 174.587 176.094 -0.505 0.000 1.016 127 V CA -0.562 61.452 62.300 -0.476 0.000 0.840 127 V CB 0.507 32.183 31.823 -0.244 0.000 0.994 127 V HN 0.711 nan 8.190 nan 0.000 0.431 128 F N 6.145 126.120 119.950 0.042 0.000 2.508 128 F HA 0.673 5.204 4.527 0.007 0.000 0.325 128 F C -2.077 173.765 175.800 0.070 0.000 1.090 128 F CA -2.962 55.068 58.000 0.050 0.000 0.945 128 F CB 1.859 40.889 39.000 0.050 0.000 1.156 128 F HN 0.274 nan 8.300 nan 0.000 0.463 129 P HA 0.276 nan 4.420 nan 0.000 0.277 129 P C -0.922 176.495 177.300 0.195 0.000 1.240 129 P CA -0.240 62.988 63.100 0.213 0.000 0.798 129 P CB 1.613 33.419 31.700 0.177 0.000 0.979 130 L N 1.808 123.145 121.223 0.190 0.000 2.387 130 L HA 0.407 4.753 4.340 0.009 0.000 0.259 130 L C 0.694 177.634 176.870 0.116 0.000 1.050 130 L CA -0.839 54.086 54.840 0.142 0.000 0.922 130 L CB 0.740 42.891 42.059 0.153 0.000 1.280 130 L HN 0.388 nan 8.230 nan 0.000 0.449 131 A N 4.874 127.752 122.820 0.097 0.000 2.488 131 A HA 0.448 4.773 4.320 0.009 0.000 0.249 131 A C -2.129 175.485 177.584 0.050 0.000 1.083 131 A CA -0.826 51.260 52.037 0.081 0.000 0.768 131 A CB -0.354 18.690 19.000 0.074 0.000 1.017 131 A HN 0.351 nan 8.150 nan 0.000 0.496 132 P HA 0.277 nan 4.420 nan 0.000 0.275 132 P C -0.281 177.032 177.300 0.021 0.000 1.227 132 P CA 0.118 63.224 63.100 0.011 0.000 0.781 132 P CB 1.263 32.958 31.700 -0.009 0.000 0.906 133 S N 0.215 115.922 115.700 0.013 0.000 2.727 133 S HA 0.280 4.755 4.470 0.009 0.000 0.278 133 S C 1.122 175.727 174.600 0.008 0.000 1.186 133 S CA 0.017 58.226 58.200 0.015 0.000 0.836 133 S CB 0.387 63.597 63.200 0.016 0.000 1.186 133 S HN 0.360 nan 8.310 nan 0.000 0.499 134 S N 0.483 116.189 115.700 0.009 0.000 2.442 134 S HA -0.033 4.442 4.470 0.009 0.000 0.236 134 S C 1.218 175.820 174.600 0.004 0.000 1.007 134 S CA 0.572 58.775 58.200 0.006 0.000 0.965 134 S CB -0.535 62.668 63.200 0.006 0.000 0.773 134 S HN 0.588 nan 8.310 nan 0.000 0.504 135 K N 1.805 122.208 120.400 0.004 0.000 2.459 135 K HA 0.151 4.476 4.320 0.009 0.000 0.193 135 K C 1.387 177.989 176.600 0.002 0.000 1.030 135 K CA 0.874 57.163 56.287 0.003 0.000 1.026 135 K CB -0.031 32.471 32.500 0.004 0.000 0.809 135 K HN 0.661 nan 8.250 nan 0.000 0.504 136 S N -0.965 114.735 115.700 0.001 0.000 2.855 136 S HA 0.184 4.660 4.470 0.009 0.000 0.249 136 S C 0.008 174.601 174.600 -0.011 0.000 1.033 136 S CA -0.691 57.507 58.200 -0.003 0.000 1.038 136 S CB 0.427 63.626 63.200 -0.003 0.000 0.960 136 S HN -0.115 nan 8.310 nan 0.000 0.548 137 T N 2.926 117.475 114.554 -0.007 0.000 2.809 137 T HA 0.644 4.999 4.350 0.009 0.000 0.284 137 T C -0.668 174.028 174.700 -0.006 0.000 0.992 137 T CA -0.521 61.574 62.100 -0.010 0.000 0.957 137 T CB 1.573 70.437 68.868 -0.006 0.000 0.942 137 T HN 0.424 nan 8.240 nan 0.000 0.439 138 S N 2.059 117.754 115.700 -0.008 0.000 2.659 138 S HA 0.799 5.274 4.470 0.009 0.000 0.312 138 S C 0.757 175.353 174.600 -0.006 0.000 1.114 138 S CA -0.084 58.113 58.200 -0.005 0.000 1.063 138 S CB 1.240 64.438 63.200 -0.004 0.000 0.996 138 S HN 1.357 nan 8.310 nan 0.000 0.478 139 G N 2.994 111.792 108.800 -0.003 0.000 2.556 139 G HA2 -0.143 3.823 3.960 0.009 0.000 0.283 139 G HA3 -0.143 3.823 3.960 0.009 0.000 0.283 139 G C 0.651 175.549 174.900 -0.003 0.000 1.177 139 G CA 0.094 45.193 45.100 -0.003 0.000 0.978 139 G HN 1.900 nan 8.290 nan 0.000 0.554 140 G N -0.169 108.629 108.800 -0.004 0.000 3.434 140 G HA2 0.488 4.453 3.960 0.009 0.000 0.258 140 G HA3 0.488 4.453 3.960 0.009 0.000 0.258 140 G C 0.336 175.230 174.900 -0.010 0.000 1.128 140 G CA 1.335 46.432 45.100 -0.004 0.000 0.792 140 G HN 0.927 nan 8.290 nan 0.000 0.539 141 T N 0.868 115.412 114.554 -0.016 0.000 2.797 141 T HA 0.669 5.025 4.350 0.009 0.000 0.279 141 T C -0.270 174.408 174.700 -0.037 0.000 0.991 141 T CA -0.196 61.887 62.100 -0.030 0.000 0.979 141 T CB 1.937 70.787 68.868 -0.030 0.000 0.943 141 T HN 0.271 nan 8.240 nan 0.000 0.444 142 A N 2.185 124.970 122.820 -0.059 0.000 2.365 142 A HA 0.902 5.227 4.320 0.009 0.000 0.318 142 A C -0.312 177.203 177.584 -0.115 0.000 1.091 142 A CA -0.880 51.116 52.037 -0.068 0.000 0.763 142 A CB 1.113 20.078 19.000 -0.058 0.000 1.248 142 A HN 1.020 nan 8.150 nan 0.000 0.442 143 A N 1.426 124.191 122.820 -0.091 0.000 2.324 143 A HA 0.834 5.159 4.320 0.009 0.000 0.330 143 A C -0.496 177.019 177.584 -0.116 0.000 1.165 143 A CA -0.379 51.590 52.037 -0.113 0.000 0.813 143 A CB 0.452 19.424 19.000 -0.046 0.000 1.197 143 A HN 2.008 nan 8.150 nan 0.000 0.484 144 L N -0.681 120.434 121.223 -0.181 0.000 2.502 144 L HA 1.088 5.433 4.340 0.009 0.000 0.253 144 L C 0.002 176.807 176.870 -0.109 0.000 1.070 144 L CA 0.042 54.809 54.840 -0.123 0.000 0.871 144 L CB 1.327 43.283 42.059 -0.172 0.000 1.487 144 L HN 1.449 nan 8.230 nan 0.000 0.408 145 G N -1.525 107.341 108.800 0.110 0.000 2.341 145 G HA2 0.536 4.501 3.960 0.009 0.000 0.299 145 G HA3 0.536 4.501 3.960 0.009 0.000 0.299 145 G C -2.043 173.166 174.900 0.515 0.000 1.274 145 G CA -0.151 45.169 45.100 0.367 0.000 0.853 145 G HN 0.840 nan 8.290 nan 0.000 0.493 146 c N -0.568 118.321 118.600 0.483 0.000 2.609 146 c HA 0.711 5.286 4.570 0.009 0.000 0.313 146 c C -0.597 173.625 174.090 0.220 0.000 1.175 146 c CA -0.569 55.919 56.329 0.265 0.000 1.434 146 c CB 0.894 43.450 42.510 0.076 0.000 2.005 146 c HN 0.824 nan 8.230 nan 0.000 0.471 147 L N 4.244 125.586 121.223 0.198 0.000 2.265 147 L HA 0.655 5.000 4.340 0.009 0.000 0.289 147 L C -0.566 176.378 176.870 0.123 0.000 1.033 147 L CA 0.201 55.163 54.840 0.203 0.000 0.814 147 L CB 0.990 43.215 42.059 0.277 0.000 1.203 147 L HN 0.517 nan 8.230 nan 0.000 0.423 148 V N 6.023 126.006 119.914 0.114 0.000 2.304 148 V HA 0.401 4.526 4.120 0.009 0.000 0.269 148 V C 0.179 176.391 176.094 0.196 0.000 1.036 148 V CA -0.563 61.765 62.300 0.047 0.000 0.840 148 V CB 0.556 32.368 31.823 -0.018 0.000 1.036 148 V HN 0.761 nan 8.190 nan 0.000 0.466 149 K N 3.042 123.523 120.400 0.135 0.000 2.203 149 K HA 0.444 4.770 4.320 0.009 0.000 0.251 149 K C -0.721 175.989 176.600 0.185 0.000 0.944 149 K CA -0.549 55.861 56.287 0.204 0.000 0.829 149 K CB 1.124 33.776 32.500 0.253 0.000 1.125 149 K HN 0.596 nan 8.250 nan 0.000 0.430 150 D N 2.109 122.590 120.400 0.136 0.000 2.828 150 D HA -0.215 4.430 4.640 0.009 0.000 0.241 150 D C -1.309 175.059 176.300 0.114 0.000 1.142 150 D CA 1.266 55.309 54.000 0.072 0.000 0.755 150 D CB -1.447 39.402 40.800 0.081 0.000 1.014 150 D HN 0.507 nan 8.370 nan 0.000 0.420 151 Y N -1.468 118.852 120.300 0.033 0.000 2.570 151 Y HA 0.823 5.378 4.550 0.009 0.000 0.345 151 Y C -1.055 174.969 175.900 0.205 0.000 1.014 151 Y CA -1.816 56.253 58.100 -0.052 0.000 1.063 151 Y CB 1.650 39.869 38.460 -0.403 0.000 1.272 151 Y HN -0.013 nan 8.280 nan 0.000 0.477 152 F N 3.453 123.517 119.950 0.190 0.000 2.654 152 F HA 0.644 5.176 4.527 0.008 0.000 0.314 152 F C -3.030 173.028 175.800 0.430 0.000 1.116 152 F CA -1.879 56.301 58.000 0.300 0.000 1.017 152 F CB 2.414 41.505 39.000 0.152 0.000 1.285 152 F HN 0.461 nan 8.300 nan 0.000 0.448 153 P HA 0.288 nan 4.420 nan 0.000 0.332 153 P C -1.037 176.247 177.300 -0.027 0.000 1.298 153 P CA -0.218 62.371 63.100 -0.852 0.000 0.755 153 P CB 1.269 32.358 31.700 -1.018 0.000 1.465 154 E N 0.168 120.231 120.200 -0.229 0.000 2.392 154 E HA 0.247 4.602 4.350 0.009 0.000 0.256 154 E C -1.824 174.759 176.600 -0.029 0.000 1.145 154 E CA -1.268 55.076 56.400 -0.094 0.000 0.929 154 E CB -0.082 29.411 29.700 -0.344 0.000 0.998 154 E HN 0.441 nan 8.360 nan 0.000 0.442 155 P HA 0.273 nan 4.420 nan 0.000 0.291 155 P C -1.272 176.052 177.300 0.041 0.000 1.304 155 P CA -0.597 62.520 63.100 0.028 0.000 0.929 155 P CB 1.516 33.200 31.700 -0.027 0.000 1.317 156 V N -3.171 116.694 119.914 -0.082 0.000 2.769 156 V HA 0.863 4.988 4.120 0.009 0.000 0.312 156 V C -0.197 175.828 176.094 -0.116 0.000 1.061 156 V CA -0.731 61.453 62.300 -0.194 0.000 0.931 156 V CB 1.155 32.646 31.823 -0.553 0.000 1.010 156 V HN 0.770 nan 8.190 nan 0.000 0.433 157 T N 0.187 114.678 114.554 -0.105 0.000 2.856 157 T HA 0.841 5.196 4.350 0.009 0.000 0.283 157 T C -0.740 173.899 174.700 -0.103 0.000 1.008 157 T CA -0.728 61.327 62.100 -0.076 0.000 0.997 157 T CB 1.625 70.458 68.868 -0.060 0.000 0.992 157 T HN 0.931 nan 8.240 nan 0.000 0.454 158 V N 2.777 122.640 119.914 -0.086 0.000 2.638 158 V HA 0.762 4.888 4.120 0.009 0.000 0.306 158 V C -0.082 175.940 176.094 -0.120 0.000 1.052 158 V CA -0.742 61.471 62.300 -0.145 0.000 0.885 158 V CB 1.857 33.609 31.823 -0.119 0.000 0.999 158 V HN 1.304 nan 8.190 nan 0.000 0.424 159 S N 2.661 118.236 115.700 -0.209 0.000 2.671 159 S HA 0.839 5.315 4.470 0.009 0.000 0.299 159 S C -1.702 172.730 174.600 -0.280 0.000 1.116 159 S CA -0.803 57.336 58.200 -0.102 0.000 0.912 159 S CB 1.992 65.163 63.200 -0.048 0.000 1.130 159 S HN 0.525 nan 8.310 nan 0.000 0.501 160 W N 0.663 121.974 121.300 0.019 0.000 2.656 160 W HA 0.562 5.225 4.660 0.005 0.000 0.327 160 W C 0.073 176.621 176.519 0.049 0.000 1.041 160 W CA -0.283 57.089 57.345 0.045 0.000 1.229 160 W CB 0.791 30.285 29.460 0.057 0.000 1.397 160 W HN 0.980 nan 8.180 nan 0.000 0.479 161 N N 2.652 121.501 118.700 0.249 0.000 2.725 161 N HA -0.256 4.490 4.740 0.009 0.000 0.251 161 N C 0.038 175.598 175.510 0.083 0.000 1.031 161 N CA 0.814 53.956 53.050 0.153 0.000 0.720 161 N CB -0.805 37.790 38.487 0.181 0.000 0.930 161 N HN 0.534 nan 8.380 nan 0.000 0.543 162 S N -1.847 113.875 115.700 0.038 0.000 3.581 162 S HA -0.205 4.270 4.470 0.009 0.000 0.354 162 S C 1.401 176.019 174.600 0.030 0.000 1.059 162 S CA 1.614 59.822 58.200 0.014 0.000 1.060 162 S CB -1.534 61.670 63.200 0.007 0.000 0.908 162 S HN 1.225 nan 8.310 nan 0.000 0.475 163 G N -0.546 108.288 108.800 0.057 0.000 2.195 163 G HA2 -0.167 3.799 3.960 0.009 0.000 0.246 163 G HA3 -0.167 3.799 3.960 0.009 0.000 0.246 163 G C 0.839 175.780 174.900 0.069 0.000 0.984 163 G CA 0.839 45.975 45.100 0.060 0.000 0.633 163 G HN 1.690 nan 8.290 nan 0.000 0.525 164 A N -0.615 122.252 122.820 0.077 0.000 2.066 164 A HA 0.557 4.882 4.320 0.009 0.000 0.218 164 A C 1.202 178.838 177.584 0.086 0.000 1.157 164 A CA 1.265 53.342 52.037 0.067 0.000 0.670 164 A CB 0.102 19.136 19.000 0.056 0.000 0.804 164 A HN 0.964 nan 8.150 nan 0.000 0.453 165 L N 1.043 122.347 121.223 0.135 0.000 2.295 165 L HA 0.313 4.658 4.340 0.009 0.000 0.281 165 L C 0.920 177.857 176.870 0.112 0.000 1.018 165 L CA 0.251 55.172 54.840 0.134 0.000 0.841 165 L CB 1.633 43.823 42.059 0.219 0.000 1.218 165 L HN 0.443 nan 8.230 nan 0.000 0.424 166 T N -1.665 112.914 114.554 0.041 0.000 2.964 166 T HA 0.058 4.413 4.350 0.009 0.000 0.250 166 T C 0.893 175.560 174.700 -0.055 0.000 0.982 166 T CA -0.061 62.048 62.100 0.015 0.000 0.959 166 T CB 0.320 69.198 68.868 0.017 0.000 1.141 166 T HN 0.376 nan 8.240 nan 0.000 0.494 167 S N 0.813 116.476 115.700 -0.062 0.000 2.549 167 S HA 0.449 4.924 4.470 0.009 0.000 0.283 167 S C 1.612 176.111 174.600 -0.169 0.000 1.320 167 S CA 0.686 58.827 58.200 -0.099 0.000 1.058 167 S CB -0.313 62.848 63.200 -0.065 0.000 0.882 167 S HN 1.379 nan 8.310 nan 0.000 0.498 168 G N 2.808 111.472 108.800 -0.227 0.000 2.168 168 G HA2 -0.220 3.745 3.960 0.009 0.000 0.263 168 G HA3 -0.220 3.745 3.960 0.009 0.000 0.263 168 G C 0.082 174.708 174.900 -0.456 0.000 0.977 168 G CA 0.246 45.158 45.100 -0.313 0.000 0.659 168 G HN 0.964 nan 8.290 nan 0.000 0.533 169 V N 2.072 121.733 119.914 -0.422 0.000 2.498 169 V HA 0.527 4.652 4.120 0.009 0.000 0.279 169 V C 0.113 175.929 176.094 -0.463 0.000 1.048 169 V CA -0.578 61.499 62.300 -0.372 0.000 0.967 169 V CB 1.424 33.152 31.823 -0.158 0.000 0.988 169 V HN 0.346 nan 8.190 nan 0.000 0.473 170 H N 2.257 121.229 119.070 -0.163 0.000 2.970 170 H HA 0.361 4.923 4.556 0.009 0.000 0.315 170 H C -0.414 174.711 175.328 -0.339 0.000 0.992 170 H CA -0.425 55.434 56.048 -0.316 0.000 1.363 170 H CB 1.797 31.271 29.762 -0.480 0.000 1.532 170 H HN 0.538 nan 8.280 nan 0.000 0.514 171 T N 5.191 119.679 114.554 -0.109 0.000 2.753 171 T HA 0.266 4.621 4.350 0.009 0.000 0.297 171 T C 0.482 175.131 174.700 -0.085 0.000 0.981 171 T CA -0.471 61.630 62.100 0.001 0.000 0.956 171 T CB -0.086 68.834 68.868 0.086 0.000 0.936 171 T HN 0.166 nan 8.240 nan 0.000 0.463 172 F N 3.758 123.786 119.950 0.131 0.000 2.450 172 F HA 0.323 4.854 4.527 0.008 0.000 0.339 172 F C -1.572 174.286 175.800 0.097 0.000 1.146 172 F CA -2.127 55.933 58.000 0.101 0.000 1.267 172 F CB -0.151 38.904 39.000 0.092 0.000 1.178 172 F HN 0.335 nan 8.300 nan 0.000 0.585 173 P HA 0.140 nan 4.420 nan 0.000 0.269 173 P C -0.925 176.501 177.300 0.210 0.000 1.209 173 P CA -0.213 62.996 63.100 0.182 0.000 0.776 173 P CB 0.512 32.302 31.700 0.150 0.000 0.876 174 A N 2.724 125.653 122.820 0.180 0.000 2.425 174 A HA 0.333 4.659 4.320 0.009 0.000 0.242 174 A C -0.194 177.538 177.584 0.246 0.000 1.077 174 A CA 0.013 52.187 52.037 0.229 0.000 0.781 174 A CB 0.040 19.143 19.000 0.171 0.000 1.020 174 A HN 0.384 nan 8.150 nan 0.000 0.494 175 V N 2.780 122.846 119.914 0.254 0.000 2.495 175 V HA 0.310 4.436 4.120 0.009 0.000 0.298 175 V C -0.362 175.820 176.094 0.146 0.000 1.031 175 V CA -0.596 61.813 62.300 0.182 0.000 0.871 175 V CB 1.463 33.343 31.823 0.096 0.000 0.988 175 V HN 0.817 nan 8.190 nan 0.000 0.432 176 L N 5.572 126.824 121.223 0.049 0.000 2.313 176 L HA 0.397 4.742 4.340 0.009 0.000 0.282 176 L C 0.301 177.068 176.870 -0.172 0.000 1.092 176 L CA 0.620 55.296 54.840 -0.273 0.000 0.831 176 L CB 0.755 42.656 42.059 -0.263 0.000 1.159 176 L HN 0.711 nan 8.230 nan 0.000 0.442 177 Q N 1.995 121.672 119.800 -0.204 0.000 2.317 177 Q HA 0.203 4.548 4.340 0.009 0.000 0.229 177 Q C 1.316 177.241 176.000 -0.126 0.000 0.984 177 Q CA 0.309 56.039 55.803 -0.122 0.000 0.911 177 Q CB 0.985 29.663 28.738 -0.099 0.000 1.217 177 Q HN 0.842 nan 8.270 nan 0.000 0.501 178 S N -0.524 115.126 115.700 -0.084 0.000 2.440 178 S HA -0.192 4.283 4.470 0.009 0.000 0.238 178 S C 1.765 176.310 174.600 -0.092 0.000 1.010 178 S CA 1.379 59.533 58.200 -0.077 0.000 0.972 178 S CB -0.381 62.788 63.200 -0.053 0.000 0.774 178 S HN 0.675 nan 8.310 nan 0.000 0.501 179 S N 0.721 116.362 115.700 -0.098 0.000 2.515 179 S HA 0.337 4.813 4.470 0.009 0.000 0.231 179 S C 1.735 176.243 174.600 -0.154 0.000 0.987 179 S CA 0.666 58.804 58.200 -0.104 0.000 0.936 179 S CB -0.851 62.300 63.200 -0.083 0.000 0.766 179 S HN 1.531 nan 8.310 nan 0.000 0.528 180 G N 0.360 109.042 108.800 -0.196 0.000 2.175 180 G HA2 -0.193 3.772 3.960 0.009 0.000 0.244 180 G HA3 -0.193 3.772 3.960 0.009 0.000 0.244 180 G C -0.133 174.564 174.900 -0.337 0.000 0.982 180 G CA 0.197 45.133 45.100 -0.274 0.000 0.641 180 G HN 0.532 nan 8.290 nan 0.000 0.527 181 L N -0.153 120.907 121.223 -0.271 0.000 2.334 181 L HA 0.707 5.052 4.340 0.009 0.000 0.272 181 L C 0.515 177.157 176.870 -0.380 0.000 1.020 181 L CA -1.539 53.165 54.840 -0.226 0.000 0.812 181 L CB 0.973 42.967 42.059 -0.109 0.000 1.264 181 L HN 0.055 nan 8.230 nan 0.000 0.439 182 Y N 0.354 120.436 120.300 -0.363 0.000 2.326 182 Y HA 0.480 5.035 4.550 0.008 0.000 0.324 182 Y C 0.565 176.136 175.900 -0.548 0.000 1.291 182 Y CA 0.037 57.800 58.100 -0.561 0.000 1.348 182 Y CB 1.749 39.629 38.460 -0.967 0.000 1.294 182 Y HN 0.488 nan 8.280 nan 0.000 0.525 183 S N 1.684 117.377 115.700 -0.011 0.000 2.537 183 S HA 0.792 5.267 4.470 0.009 0.000 0.271 183 S C -2.052 172.706 174.600 0.264 0.000 1.148 183 S CA -0.651 57.654 58.200 0.175 0.000 0.868 183 S CB 0.614 63.881 63.200 0.112 0.000 1.115 183 S HN 0.627 nan 8.310 nan 0.000 0.461 184 L N 0.608 122.020 121.223 0.315 0.000 2.671 184 L HA 0.924 5.269 4.340 0.009 0.000 0.259 184 L C -0.911 176.111 176.870 0.252 0.000 1.021 184 L CA -0.468 54.538 54.840 0.278 0.000 0.871 184 L CB 1.387 43.633 42.059 0.312 0.000 1.472 184 L HN 0.429 nan 8.230 nan 0.000 0.410 185 S N 0.164 116.038 115.700 0.289 0.000 2.536 185 S HA 0.823 5.298 4.470 0.009 0.000 0.298 185 S C -0.978 173.892 174.600 0.449 0.000 1.083 185 S CA -0.578 57.808 58.200 0.310 0.000 0.995 185 S CB 1.718 65.055 63.200 0.230 0.000 1.058 185 S HN 0.874 nan 8.310 nan 0.000 0.488 186 S N 2.008 117.950 115.700 0.404 0.000 2.552 186 S HA 0.733 5.209 4.470 0.009 0.000 0.314 186 S C -0.617 174.276 174.600 0.488 0.000 1.099 186 S CA -0.601 57.866 58.200 0.445 0.000 1.070 186 S CB 0.273 63.746 63.200 0.455 0.000 0.998 186 S HN 0.712 nan 8.310 nan 0.000 0.474 187 V N 2.543 122.647 119.914 0.316 0.000 3.046 187 V HA 1.014 5.139 4.120 0.009 0.000 0.316 187 V C -0.628 175.356 176.094 -0.183 0.000 1.104 187 V CA -0.728 61.639 62.300 0.113 0.000 1.006 187 V CB 1.538 33.492 31.823 0.218 0.000 1.058 187 V HN 0.756 nan 8.190 nan 0.000 0.440 188 V N 1.931 121.604 119.914 -0.402 0.000 2.891 188 V HA 0.748 4.873 4.120 0.009 0.000 0.304 188 V C -0.208 175.641 176.094 -0.408 0.000 1.171 188 V CA 0.505 62.495 62.300 -0.517 0.000 0.943 188 V CB 2.633 33.899 31.823 -0.928 0.000 1.037 188 V HN 1.481 nan 8.190 nan 0.000 0.427 189 T N 3.776 118.154 114.554 -0.294 0.000 2.837 189 T HA 0.824 5.179 4.350 0.009 0.000 0.285 189 T C -0.314 174.237 174.700 -0.248 0.000 0.984 189 T CA -0.153 61.814 62.100 -0.222 0.000 1.049 189 T CB 1.354 70.151 68.868 -0.120 0.000 0.947 189 T HN 1.612 nan 8.240 nan 0.000 0.472 190 V N -0.939 118.828 119.914 -0.245 0.000 3.160 190 V HA 0.810 4.936 4.120 0.009 0.000 0.310 190 V C -3.265 172.775 176.094 -0.091 0.000 1.181 190 V CA -3.380 58.804 62.300 -0.192 0.000 1.047 190 V CB 1.502 33.113 31.823 -0.354 0.000 1.068 190 V HN 0.614 nan 8.190 nan 0.000 0.441 191 P HA 0.223 nan 4.420 nan 0.000 0.271 191 P C 0.962 178.272 177.300 0.016 0.000 1.220 191 P CA 0.465 63.567 63.100 0.003 0.000 0.768 191 P CB 1.089 32.805 31.700 0.026 0.000 0.848 192 S N 1.635 117.338 115.700 0.004 0.000 2.419 192 S HA -0.180 4.295 4.470 0.009 0.000 0.235 192 S C 1.707 176.327 174.600 0.034 0.000 1.019 192 S CA 1.549 59.757 58.200 0.013 0.000 0.982 192 S CB -1.267 61.936 63.200 0.005 0.000 0.789 192 S HN 0.499 nan 8.310 nan 0.000 0.490 193 S N 1.942 117.661 115.700 0.032 0.000 2.515 193 S HA -0.025 4.450 4.470 0.009 0.000 0.231 193 S C 1.840 176.469 174.600 0.048 0.000 0.987 193 S CA 0.759 58.979 58.200 0.034 0.000 0.936 193 S CB -0.690 62.524 63.200 0.024 0.000 0.766 193 S HN 0.792 nan 8.310 nan 0.000 0.528 194 S N 1.622 117.368 115.700 0.077 0.000 2.503 194 S HA 0.235 4.710 4.470 0.009 0.000 0.217 194 S C 1.707 176.387 174.600 0.134 0.000 0.999 194 S CA -0.033 58.229 58.200 0.103 0.000 0.914 194 S CB -0.810 62.489 63.200 0.166 0.000 0.782 194 S HN 0.487 nan 8.310 nan 0.000 0.520 195 L N 1.321 122.637 121.223 0.155 0.000 2.137 195 L HA -0.075 4.270 4.340 0.009 0.000 0.213 195 L C 2.718 179.648 176.870 0.098 0.000 1.085 195 L CA 1.447 56.386 54.840 0.166 0.000 0.760 195 L CB -0.983 41.144 42.059 0.112 0.000 0.893 195 L HN 0.579 nan 8.230 nan 0.000 0.434 196 G N -1.457 107.380 108.800 0.061 0.000 2.683 196 G HA2 -0.097 3.869 3.960 0.009 0.000 0.213 196 G HA3 -0.097 3.869 3.960 0.009 0.000 0.213 196 G C 1.550 176.460 174.900 0.017 0.000 1.142 196 G CA 0.927 46.049 45.100 0.037 0.000 0.793 196 G HN 0.458 nan 8.290 nan 0.000 0.534 197 T N -3.091 111.467 114.554 0.007 0.000 2.999 197 T HA 0.237 4.592 4.350 0.009 0.000 0.247 197 T C 0.885 175.548 174.700 -0.062 0.000 1.012 197 T CA -0.015 62.074 62.100 -0.018 0.000 1.048 197 T CB 0.258 69.120 68.868 -0.010 0.000 1.020 197 T HN 0.128 nan 8.240 nan 0.000 0.478 198 Q N 3.501 123.239 119.800 -0.103 0.000 2.278 198 Q HA 0.478 4.824 4.340 0.009 0.000 0.257 198 Q C -0.330 175.398 176.000 -0.453 0.000 0.928 198 Q CA -0.380 55.258 55.803 -0.275 0.000 0.932 198 Q CB 1.258 29.792 28.738 -0.339 0.000 1.221 198 Q HN 0.487 nan 8.270 nan 0.000 0.434 199 T N 1.481 115.805 114.554 -0.383 0.000 2.889 199 T HA 0.496 4.852 4.350 0.009 0.000 0.291 199 T C -0.722 173.700 174.700 -0.463 0.000 0.995 199 T CA -0.324 61.608 62.100 -0.281 0.000 1.092 199 T CB 0.436 69.240 68.868 -0.107 0.000 0.954 199 T HN 0.435 nan 8.240 nan 0.000 0.506 200 Y N 1.482 121.860 120.300 0.129 0.000 2.331 200 Y HA 0.613 5.168 4.550 0.009 0.000 0.334 200 Y C -0.067 176.002 175.900 0.283 0.000 0.960 200 Y CA -1.467 56.773 58.100 0.233 0.000 1.130 200 Y CB 1.437 40.025 38.460 0.213 0.000 1.164 200 Y HN 0.616 nan 8.280 nan 0.000 0.458 201 I N 3.902 124.708 120.570 0.394 0.000 2.466 201 I HA 0.378 4.554 4.170 0.009 0.000 0.289 201 I C -0.666 175.381 176.117 -0.116 0.000 1.026 201 I CA -0.933 60.451 61.300 0.141 0.000 1.078 201 I CB 1.401 39.430 38.000 0.049 0.000 1.249 201 I HN 0.647 nan 8.210 nan 0.000 0.429 202 c N 2.693 120.985 118.600 -0.515 0.000 2.330 202 c HA 0.560 5.135 4.570 0.009 0.000 0.344 202 c C -0.077 173.702 174.090 -0.518 0.000 1.273 202 c CA -0.873 54.808 56.329 -1.081 0.000 1.879 202 c CB -0.617 41.026 42.510 -1.446 0.000 2.376 202 c HN 0.778 nan 8.230 nan 0.000 0.534 203 N N 2.068 120.505 118.700 -0.438 0.000 2.485 203 N HA 0.530 5.276 4.740 0.009 0.000 0.243 203 N C -0.833 174.534 175.510 -0.239 0.000 0.987 203 N CA -0.387 52.514 53.050 -0.249 0.000 0.940 203 N CB 1.475 39.862 38.487 -0.165 0.000 1.122 203 N HN 0.650 nan 8.380 nan 0.000 0.509 204 V N 2.226 122.018 119.914 -0.204 0.000 2.435 204 V HA 0.421 4.546 4.120 0.009 0.000 0.290 204 V C -0.165 175.851 176.094 -0.129 0.000 1.030 204 V CA -0.763 61.428 62.300 -0.181 0.000 0.881 204 V CB 1.399 33.105 31.823 -0.194 0.000 0.983 204 V HN 0.692 nan 8.190 nan 0.000 0.445 205 N N 2.266 120.898 118.700 -0.112 0.000 2.249 205 N HA 0.349 5.094 4.740 0.009 0.000 0.296 205 N C -1.445 174.041 175.510 -0.041 0.000 1.051 205 N CA -0.448 52.559 53.050 -0.072 0.000 0.815 205 N CB 1.983 40.429 38.487 -0.068 0.000 1.487 205 N HN 0.912 nan 8.380 nan 0.000 0.475 206 H N 3.498 122.488 119.070 -0.134 0.000 2.716 206 H HA 0.208 4.769 4.556 0.009 0.000 0.260 206 H C 0.292 175.578 175.328 -0.071 0.000 1.280 206 H CA -0.247 55.721 56.048 -0.134 0.000 1.506 206 H CB 0.797 30.469 29.762 -0.149 0.000 1.514 206 H HN 0.566 nan 8.280 nan 0.000 0.502 207 K N 2.563 122.805 120.400 -0.264 0.000 2.074 207 K HA -0.114 4.211 4.320 0.009 0.000 0.209 207 K C -1.034 175.393 176.600 -0.288 0.000 1.048 207 K CA 1.516 57.671 56.287 -0.220 0.000 0.926 207 K CB -0.613 31.796 32.500 -0.151 0.000 0.713 207 K HN 0.438 nan 8.250 nan 0.000 0.444 208 P HA -0.168 nan 4.420 nan 0.000 0.217 208 P C 1.078 178.263 177.300 -0.191 0.000 1.148 208 P CA 1.594 64.492 63.100 -0.337 0.000 0.828 208 P CB 0.074 31.535 31.700 -0.397 0.000 0.783 209 S N -3.048 112.531 115.700 -0.202 0.000 2.539 209 S HA 0.139 4.614 4.470 0.009 0.000 0.221 209 S C 0.452 175.069 174.600 0.028 0.000 0.987 209 S CA -0.263 57.971 58.200 0.056 0.000 0.929 209 S CB -1.144 62.239 63.200 0.305 0.000 0.832 209 S HN 0.032 nan 8.310 nan 0.000 0.492 210 N N 0.896 119.574 118.700 -0.037 0.000 2.740 210 N HA -0.130 4.616 4.740 0.009 0.000 0.248 210 N C -1.047 174.464 175.510 0.002 0.000 1.062 210 N CA 1.157 54.193 53.050 -0.024 0.000 0.704 210 N CB -1.826 36.653 38.487 -0.013 0.000 0.968 210 N HN 0.423 nan 8.380 nan 0.000 0.547 211 T N 0.725 115.292 114.554 0.022 0.000 2.795 211 T HA 0.410 4.765 4.350 0.009 0.000 0.282 211 T C 0.115 174.813 174.700 -0.005 0.000 0.980 211 T CA -0.425 61.692 62.100 0.028 0.000 1.012 211 T CB 1.793 70.705 68.868 0.073 0.000 0.936 211 T HN 0.125 nan 8.240 nan 0.000 0.457 212 K N 3.109 123.494 120.400 -0.024 0.000 2.578 212 K HA 0.630 4.955 4.320 0.009 0.000 0.250 212 K C -1.762 174.807 176.600 -0.052 0.000 0.955 212 K CA -0.575 55.686 56.287 -0.043 0.000 0.825 212 K CB 1.283 33.760 32.500 -0.038 0.000 1.151 212 K HN 0.380 nan 8.250 nan 0.000 0.432 213 V N 3.103 122.971 119.914 -0.076 0.000 2.709 213 V HA 0.365 4.491 4.120 0.009 0.000 0.308 213 V C -1.146 174.886 176.094 -0.102 0.000 1.062 213 V CA -0.945 61.305 62.300 -0.083 0.000 0.901 213 V CB 2.082 33.844 31.823 -0.101 0.000 1.003 213 V HN 0.753 nan 8.190 nan 0.000 0.425 214 D N 3.442 123.791 120.400 -0.084 0.000 2.453 214 D HA 0.349 4.994 4.640 0.009 0.000 0.238 214 D C -0.503 175.754 176.300 -0.072 0.000 1.088 214 D CA -0.548 53.397 54.000 -0.092 0.000 0.854 214 D CB 2.268 43.030 40.800 -0.064 0.000 1.076 214 D HN 0.387 nan 8.370 nan 0.000 0.533 215 K N 2.022 122.366 120.400 -0.093 0.000 2.263 215 K HA 0.197 4.522 4.320 0.009 0.000 0.272 215 K C -0.380 176.222 176.600 0.003 0.000 1.033 215 K CA -0.710 55.551 56.287 -0.043 0.000 0.884 215 K CB 1.029 33.499 32.500 -0.050 0.000 1.107 215 K HN 0.067 nan 8.250 nan 0.000 0.460 216 K N 3.483 123.909 120.400 0.042 0.000 2.322 216 K HA 0.236 4.561 4.320 0.009 0.000 0.283 216 K C -1.037 175.644 176.600 0.134 0.000 1.042 216 K CA -0.585 55.757 56.287 0.091 0.000 0.958 216 K CB 0.745 33.286 32.500 0.068 0.000 0.984 216 K HN 0.376 nan 8.250 nan 0.000 0.473 217 V N 5.171 125.213 119.914 0.213 0.000 2.328 217 V HA 0.204 4.329 4.120 0.009 0.000 0.278 217 V C -0.368 175.848 176.094 0.202 0.000 1.021 217 V CA -0.619 61.817 62.300 0.227 0.000 0.838 217 V CB 1.042 33.060 31.823 0.324 0.000 0.999 217 V HN 0.839 nan 8.190 nan 0.000 0.447 218 E N 5.536 125.823 120.200 0.146 0.000 2.222 218 E HA 0.469 4.824 4.350 0.009 0.000 0.272 218 E C -2.385 174.277 176.600 0.103 0.000 0.982 218 E CA -1.780 54.692 56.400 0.120 0.000 0.842 218 E CB 1.551 31.304 29.700 0.089 0.000 1.144 218 E HN 0.456 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 63.142 63.100 0.070 0.000 0.800 219 P CB 0.000 31.738 31.700 0.064 0.000 0.726