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 3pyv_1_M DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.295 176.300 -0.008 0.000 0.893 6 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 6 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 7 M N -0.687 118.910 119.600 -0.004 0.000 3.855 7 M HA 0.349 4.829 4.480 -0.000 0.000 0.367 7 M C -0.852 175.458 176.300 0.017 0.000 1.680 7 M CA 0.105 55.407 55.300 0.004 0.000 0.869 7 M CB 1.983 34.576 32.600 -0.012 0.000 2.350 7 M HN 0.805 nan 8.290 nan 0.000 0.481 8 K N -0.386 120.010 120.400 -0.007 0.000 8.501 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.332 8 K C -1.792 174.746 176.600 -0.103 0.000 1.317 8 K CA 0.872 57.108 56.287 -0.084 0.000 1.370 8 K CB -1.012 31.444 32.500 -0.073 0.000 0.497 8 K HN 1.072 nan 8.250 nan 0.000 0.695 9 Y N 1.042 121.362 120.300 0.034 0.000 2.237 9 Y HA 0.617 5.167 4.550 -0.000 0.000 0.316 9 Y C 0.525 176.446 175.900 0.035 0.000 1.236 9 Y CA -0.735 57.384 58.100 0.031 0.000 1.257 9 Y CB 0.415 38.888 38.460 0.021 0.000 1.272 9 Y HN 0.679 nan 8.280 nan 0.000 0.394 10 R N 1.789 122.406 120.500 0.195 0.000 3.374 10 R HA -0.275 4.065 4.340 -0.000 0.000 0.294 10 R C -0.356 175.982 176.300 0.063 0.000 0.751 10 R CA 2.525 58.679 56.100 0.091 0.000 1.019 10 R CB -1.363 28.951 30.300 0.024 0.000 0.685 10 R HN 0.980 nan 8.270 nan 0.000 0.480 11 K N 0.857 121.265 120.400 0.012 0.000 2.480 11 K HA 0.670 4.990 4.320 -0.000 0.000 0.258 11 K C -0.701 175.890 176.600 -0.014 0.000 0.990 11 K CA -0.788 55.488 56.287 -0.018 0.000 0.857 11 K CB 2.493 34.958 32.500 -0.058 0.000 1.384 11 K HN 0.360 nan 8.250 nan 0.000 0.446 12 Q N 0.889 120.680 119.800 -0.016 0.000 2.377 12 Q HA 0.172 4.512 4.340 -0.000 0.000 0.279 12 Q C -1.177 174.822 176.000 -0.002 0.000 1.049 12 Q CA -0.619 55.186 55.803 0.003 0.000 0.825 12 Q CB 2.693 31.449 28.738 0.031 0.000 1.401 12 Q HN 0.545 nan 8.270 nan 0.000 0.404 13 Q N 0.745 120.555 119.800 0.018 0.000 2.681 13 Q HA -0.151 4.189 4.340 -0.000 0.000 0.286 13 Q C 0.509 176.553 176.000 0.075 0.000 1.231 13 Q CA 1.438 57.267 55.803 0.044 0.000 1.043 13 Q CB 0.548 29.318 28.738 0.053 0.000 1.336 13 Q HN 0.566 nan 8.270 nan 0.000 0.516 14 R N -0.055 120.533 120.500 0.147 0.000 2.105 14 R HA 0.244 4.584 4.340 -0.000 0.000 0.214 14 R C 0.575 177.067 176.300 0.320 0.000 1.091 14 R CA 0.465 56.747 56.100 0.302 0.000 1.007 14 R CB -0.082 30.470 30.300 0.421 0.000 0.912 14 R HN 0.864 nan 8.270 nan 0.000 0.450 15 G N 1.396 110.315 108.800 0.199 0.000 2.915 15 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.337 15 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.337 15 G C -0.703 174.298 174.900 0.170 0.000 1.477 15 G CA 0.041 45.237 45.100 0.160 0.000 0.916 15 G HN 0.349 nan 8.290 nan 0.000 0.550 16 R N -1.235 119.329 120.500 0.106 0.000 2.602 16 R HA 0.766 5.106 4.340 -0.000 0.000 0.237 16 R C 0.144 176.490 176.300 0.077 0.000 1.219 16 R CA -0.872 55.266 56.100 0.064 0.000 1.121 16 R CB 0.375 30.692 30.300 0.028 0.000 1.408 16 R HN 0.553 nan 8.270 nan 0.000 0.559 17 L N 2.424 123.663 121.223 0.026 0.000 2.408 17 L HA 0.416 4.756 4.340 -0.000 0.000 0.257 17 L C 0.131 177.007 176.870 0.011 0.000 1.053 17 L CA -0.677 54.182 54.840 0.032 0.000 0.922 17 L CB 1.175 43.233 42.059 -0.002 0.000 1.261 17 L HN 0.583 nan 8.230 nan 0.000 0.458 18 K N 1.076 121.488 120.400 0.020 0.000 2.476 18 K HA 0.197 4.517 4.320 -0.000 0.000 0.263 18 K C 1.021 177.622 176.600 0.002 0.000 1.086 18 K CA 0.182 56.474 56.287 0.009 0.000 0.880 18 K CB 0.250 32.759 32.500 0.014 0.000 1.128 18 K HN 0.610 nan 8.250 nan 0.000 0.497 19 G N -0.376 108.423 108.800 -0.001 0.000 2.670 19 G HA2 0.039 3.999 3.960 -0.000 0.000 0.233 19 G HA3 0.039 3.999 3.960 -0.000 0.000 0.233 19 G C 0.735 175.633 174.900 -0.005 0.000 1.251 19 G CA 0.370 45.467 45.100 -0.006 0.000 0.849 19 G HN 0.609 nan 8.290 nan 0.000 0.588 20 A N 0.977 123.790 122.820 -0.011 0.000 2.259 20 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 20 A C 2.256 179.833 177.584 -0.012 0.000 1.178 20 A CA 1.822 53.851 52.037 -0.013 0.000 0.734 20 A CB -1.316 17.672 19.000 -0.019 0.000 0.774 20 A HN 1.572 nan 8.150 nan 0.000 0.481 21 T N -0.962 113.587 114.554 -0.009 0.000 5.262 21 T HA -0.371 3.979 4.350 -0.000 0.000 0.168 21 T C 1.597 176.288 174.700 -0.015 0.000 1.349 21 T CA 1.406 63.501 62.100 -0.009 0.000 0.832 21 T CB -0.473 68.394 68.868 -0.002 0.000 0.772 21 T HN 0.289 nan 8.240 nan 0.000 0.284 22 K N 2.394 122.787 120.400 -0.011 0.000 2.259 22 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 22 K C 1.578 178.161 176.600 -0.029 0.000 1.044 22 K CA 1.638 57.913 56.287 -0.019 0.000 0.931 22 K CB -1.469 31.026 32.500 -0.008 0.000 0.726 22 K HN 0.814 nan 8.250 nan 0.000 0.467 23 G N 0.461 109.250 108.800 -0.018 0.000 2.687 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.288 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.288 23 G C 0.023 174.901 174.900 -0.037 0.000 0.713 23 G CA 0.515 45.604 45.100 -0.019 0.000 2.023 23 G HN 0.523 nan 8.290 nan 0.000 0.529 24 G N 1.499 110.264 108.800 -0.059 0.000 2.337 24 G HA2 0.529 4.489 3.960 -0.000 0.000 0.310 24 G HA3 0.529 4.489 3.960 -0.000 0.000 0.310 24 G C -0.842 173.978 174.900 -0.133 0.000 1.534 24 G CA 0.132 45.185 45.100 -0.077 0.000 0.982 24 G HN 0.841 nan 8.290 nan 0.000 0.672 25 D N -1.681 118.620 120.400 -0.165 0.000 5.300 25 D HA 0.423 5.063 4.640 -0.000 0.000 0.358 25 D C -0.762 175.432 176.300 -0.176 0.000 1.866 25 D CA 0.255 54.069 54.000 -0.311 0.000 1.025 25 D CB -0.105 40.289 40.800 -0.676 0.000 1.561 25 D HN 1.375 nan 8.370 nan 0.000 0.704 26 Y N -0.526 119.772 120.300 -0.004 0.000 2.562 26 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 26 Y C -0.344 175.550 175.900 -0.010 0.000 1.045 26 Y CA -1.995 56.103 58.100 -0.003 0.000 1.028 26 Y CB 0.576 39.032 38.460 -0.007 0.000 1.297 26 Y HN 0.240 nan 8.280 nan 0.000 0.463 27 V N 1.698 121.764 119.914 0.253 0.000 2.953 27 V HA 0.290 4.410 4.120 -0.000 0.000 0.304 27 V C 0.784 176.978 176.094 0.166 0.000 1.138 27 V CA 1.414 63.815 62.300 0.168 0.000 1.266 27 V CB 0.604 32.484 31.823 0.096 0.000 0.923 27 V HN 1.161 nan 8.190 nan 0.000 0.505 28 A N 2.805 125.634 122.820 0.015 0.000 2.631 28 A HA 0.614 4.934 4.320 -0.000 0.000 0.258 28 A C -0.048 176.920 177.584 -1.026 0.000 1.027 28 A CA -0.150 51.707 52.037 -0.301 0.000 1.015 28 A CB 0.202 19.146 19.000 -0.093 0.000 1.206 28 A HN 0.632 nan 8.150 nan 0.000 0.556 29 F N -1.027 118.814 119.950 -0.181 0.000 3.476 29 F HA 0.580 5.107 4.527 -0.000 0.000 0.249 29 F C 1.541 177.210 175.800 -0.218 0.000 1.471 29 F CA -0.226 57.528 58.000 -0.410 0.000 0.995 29 F CB -0.543 37.782 39.000 -1.125 0.000 1.935 29 F HN 0.146 nan 8.300 nan 0.000 0.331 30 G N 1.073 109.930 108.800 0.094 0.000 3.748 30 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.279 30 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.279 30 G C 0.225 175.198 174.900 0.122 0.000 1.302 30 G CA 0.509 45.776 45.100 0.279 0.000 0.919 30 G HN 0.534 nan 8.290 nan 0.000 0.638 31 D N -0.052 120.393 120.400 0.074 0.000 2.081 31 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 31 D C 0.934 177.047 176.300 -0.311 0.000 0.986 31 D CA 1.257 55.137 54.000 -0.200 0.000 0.837 31 D CB -0.173 40.444 40.800 -0.304 0.000 0.985 31 D HN 0.284 nan 8.370 nan 0.000 0.448 32 F N 0.033 120.070 119.950 0.146 0.000 2.432 32 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 32 F C 1.160 177.060 175.800 0.167 0.000 1.076 32 F CA -0.751 57.333 58.000 0.140 0.000 1.018 32 F CB 1.933 41.012 39.000 0.133 0.000 1.201 32 F HN -0.169 nan 8.300 nan 0.000 0.489 33 G N 0.984 109.986 108.800 0.336 0.000 2.537 33 G HA2 0.655 4.615 3.960 -0.000 0.000 0.308 33 G HA3 0.655 4.615 3.960 -0.000 0.000 0.308 33 G C -2.378 172.634 174.900 0.188 0.000 1.237 33 G CA -0.725 44.521 45.100 0.243 0.000 0.968 33 G HN 0.506 nan 8.290 nan 0.000 0.481 34 L N 1.291 122.592 121.223 0.130 0.000 2.372 34 L HA 0.728 5.068 4.340 -0.000 0.000 0.274 34 L C -0.766 176.081 176.870 -0.038 0.000 0.988 34 L CA -0.939 53.929 54.840 0.046 0.000 0.833 34 L CB 1.566 43.648 42.059 0.039 0.000 1.236 34 L HN 0.417 nan 8.230 nan 0.000 0.410 35 V N 4.754 124.651 119.914 -0.028 0.000 2.715 35 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 35 V C 0.036 176.093 176.094 -0.063 0.000 1.054 35 V CA -0.293 61.979 62.300 -0.046 0.000 0.928 35 V CB 2.012 33.827 31.823 -0.013 0.000 1.007 35 V HN 0.992 nan 8.190 nan 0.000 0.437 36 A N 5.612 128.388 122.820 -0.073 0.000 2.363 36 A HA 0.572 4.892 4.320 -0.000 0.000 0.270 36 A C 0.603 178.158 177.584 -0.048 0.000 1.121 36 A CA -0.352 51.644 52.037 -0.068 0.000 0.800 36 A CB 0.521 19.480 19.000 -0.068 0.000 1.052 36 A HN 0.921 nan 8.150 nan 0.000 0.493 37 L N 1.067 122.262 121.223 -0.046 0.000 2.189 37 L HA 0.129 4.468 4.340 -0.000 0.000 0.199 37 L C 0.882 177.729 176.870 -0.039 0.000 1.074 37 L CA 0.622 55.439 54.840 -0.039 0.000 0.783 37 L CB -0.654 41.383 42.059 -0.037 0.000 0.955 37 L HN 0.714 nan 8.230 nan 0.000 0.460 38 E N 0.726 120.901 120.200 -0.043 0.000 2.314 38 E HA 0.268 4.618 4.350 -0.000 0.000 0.262 38 E C -2.359 174.216 176.600 -0.042 0.000 1.093 38 E CA -2.016 54.357 56.400 -0.044 0.000 0.908 38 E CB 0.472 30.142 29.700 -0.050 0.000 1.091 38 E HN 0.017 nan 8.360 nan 0.000 0.425 39 P HA 0.355 nan 4.420 nan 0.000 0.281 39 P C -1.504 175.764 177.300 -0.054 0.000 1.249 39 P CA -0.304 62.772 63.100 -0.040 0.000 0.810 39 P CB 1.237 32.907 31.700 -0.050 0.000 1.008 40 A N 0.806 123.613 122.820 -0.020 0.000 2.583 40 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 40 A C -2.017 175.651 177.584 0.141 0.000 1.045 40 A CA -0.652 51.371 52.037 -0.024 0.000 0.672 40 A CB 0.565 19.556 19.000 -0.016 0.000 1.283 40 A HN 0.292 nan 8.150 nan 0.000 0.419 41 W N 1.213 122.466 121.300 -0.078 0.000 2.332 41 W HA 0.606 5.266 4.660 -0.000 0.000 0.306 41 W C -0.585 175.876 176.519 -0.098 0.000 1.149 41 W CA -0.895 56.391 57.345 -0.098 0.000 1.271 41 W CB 0.733 30.095 29.460 -0.163 0.000 1.243 41 W HN 0.402 nan 8.180 nan 0.000 0.459 42 I N 2.915 123.566 120.570 0.135 0.000 2.377 42 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 42 I C 0.976 177.112 176.117 0.033 0.000 0.987 42 I CA -0.502 60.839 61.300 0.068 0.000 1.185 42 I CB 1.509 39.545 38.000 0.061 0.000 1.341 42 I HN 0.279 nan 8.210 nan 0.000 0.455 43 T N 3.020 117.588 114.554 0.022 0.000 2.910 43 T HA 0.468 4.818 4.350 -0.000 0.000 0.293 43 T C 1.262 175.974 174.700 0.020 0.000 1.015 43 T CA -0.134 61.969 62.100 0.005 0.000 1.094 43 T CB 1.503 70.375 68.868 0.007 0.000 0.968 43 T HN 0.677 nan 8.240 nan 0.000 0.521 44 A N 3.007 125.831 122.820 0.007 0.000 1.873 44 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 44 A C 2.434 180.030 177.584 0.021 0.000 1.193 44 A CA 1.855 53.892 52.037 0.000 0.000 0.629 44 A CB -0.941 18.055 19.000 -0.006 0.000 0.826 44 A HN 0.970 nan 8.150 nan 0.000 0.447 45 Q N -0.153 119.665 119.800 0.029 0.000 2.443 45 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 45 Q C 1.581 177.600 176.000 0.031 0.000 0.982 45 Q CA 1.691 57.511 55.803 0.028 0.000 0.894 45 Q CB -0.479 28.279 28.738 0.033 0.000 0.947 45 Q HN 0.863 nan 8.270 nan 0.000 0.480 46 Q N -0.245 119.581 119.800 0.043 0.000 2.274 46 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 46 Q C 1.954 178.011 176.000 0.094 0.000 0.955 46 Q CA 0.053 55.894 55.803 0.064 0.000 0.859 46 Q CB 0.110 28.888 28.738 0.068 0.000 0.956 46 Q HN 0.194 nan 8.270 nan 0.000 0.516 47 I N 1.892 122.532 120.570 0.118 0.000 2.077 47 I HA -0.376 3.794 4.170 -0.000 0.000 0.231 47 I C 2.400 178.511 176.117 -0.010 0.000 1.011 47 I CA 2.154 63.536 61.300 0.137 0.000 1.304 47 I CB -0.486 37.586 38.000 0.121 0.000 1.019 47 I HN 0.254 nan 8.210 nan 0.000 0.388 48 E N 0.759 120.950 120.200 -0.016 0.000 2.233 48 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 48 E C 1.914 178.484 176.600 -0.051 0.000 1.004 48 E CA 1.714 58.087 56.400 -0.045 0.000 0.819 48 E CB -0.339 29.351 29.700 -0.017 0.000 0.738 48 E HN 0.497 nan 8.360 nan 0.000 0.478 49 A N 0.429 123.237 122.820 -0.020 0.000 1.930 49 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 49 A C 2.411 179.972 177.584 -0.039 0.000 1.175 49 A CA 1.770 53.798 52.037 -0.015 0.000 0.627 49 A CB -0.786 18.223 19.000 0.014 0.000 0.815 49 A HN 0.449 nan 8.150 nan 0.000 0.443 50 A N -0.692 122.094 122.820 -0.057 0.000 1.855 50 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 50 A C 2.170 179.611 177.584 -0.238 0.000 1.195 50 A CA 1.166 53.143 52.037 -0.100 0.000 0.610 50 A CB -0.543 18.450 19.000 -0.011 0.000 0.837 50 A HN 0.454 nan 8.150 nan 0.000 0.444 51 R N -0.318 119.972 120.500 -0.350 0.000 2.179 51 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 51 R C 2.205 178.390 176.300 -0.191 0.000 1.119 51 R CA 2.665 58.580 56.100 -0.308 0.000 0.915 51 R CB -1.000 29.161 30.300 -0.231 0.000 0.870 51 R HN 0.461 nan 8.270 nan 0.000 0.432 52 V N 0.416 120.252 119.914 -0.130 0.000 2.231 52 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 52 V C 2.270 178.299 176.094 -0.108 0.000 1.054 52 V CA 2.606 64.849 62.300 -0.095 0.000 1.015 52 V CB -0.981 30.806 31.823 -0.060 0.000 0.638 52 V HN 0.578 nan 8.190 nan 0.000 0.444 53 A N -0.728 122.032 122.820 -0.099 0.000 2.009 53 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 53 A C 2.176 179.669 177.584 -0.151 0.000 1.175 53 A CA 2.932 54.913 52.037 -0.093 0.000 0.651 53 A CB -0.746 18.212 19.000 -0.070 0.000 0.815 53 A HN 0.719 nan 8.150 nan 0.000 0.459 54 M N -0.613 118.850 119.600 -0.228 0.000 2.218 54 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 54 M C 2.254 178.199 176.300 -0.591 0.000 1.081 54 M CA 2.333 57.383 55.300 -0.417 0.000 1.100 54 M CB -0.637 31.751 32.600 -0.352 0.000 1.258 54 M HN 0.528 nan 8.290 nan 0.000 0.438 55 V N -0.316 119.391 119.914 -0.346 0.000 2.231 55 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 55 V C 2.219 178.270 176.094 -0.072 0.000 1.058 55 V CA 2.717 64.946 62.300 -0.119 0.000 1.022 55 V CB -0.892 30.946 31.823 0.024 0.000 0.640 55 V HN 0.637 nan 8.190 nan 0.000 0.445 56 R N -0.897 119.563 120.500 -0.067 0.000 2.154 56 R HA -0.244 4.096 4.340 -0.000 0.000 0.248 56 R C 2.531 178.819 176.300 -0.021 0.000 1.155 56 R CA 2.028 58.110 56.100 -0.030 0.000 0.979 56 R CB -0.657 29.625 30.300 -0.030 0.000 0.869 56 R HN 0.922 nan 8.270 nan 0.000 0.452 57 H N -0.011 118.968 119.070 -0.152 0.000 2.276 57 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 57 H C -0.008 175.323 175.328 0.005 0.000 1.073 57 H CA 1.435 57.411 56.048 -0.121 0.000 1.311 57 H CB -0.060 29.572 29.762 -0.217 0.000 1.379 57 H HN 0.141 nan 8.280 nan 0.000 0.494 58 F N 2.916 122.787 119.950 -0.131 0.000 2.318 58 F HA 0.382 4.909 4.527 -0.000 0.000 0.356 58 F C -0.030 175.720 175.800 -0.082 0.000 1.109 58 F CA -1.918 55.970 58.000 -0.186 0.000 1.234 58 F CB -0.838 38.146 39.000 -0.027 0.000 1.545 58 F HN -0.007 nan 8.300 nan 0.000 0.534 59 R N 1.011 121.596 120.500 0.142 0.000 2.698 59 R HA 0.222 4.562 4.340 -0.000 0.000 0.266 59 R C 0.226 176.561 176.300 0.058 0.000 1.026 59 R CA -0.553 55.600 56.100 0.089 0.000 1.102 59 R CB 0.056 30.369 30.300 0.022 0.000 0.978 59 R HN 0.651 nan 8.270 nan 0.000 0.436 60 R N 0.060 120.584 120.500 0.042 0.000 3.251 60 R HA -0.184 4.156 4.340 -0.000 0.000 0.249 60 R C 0.179 176.465 176.300 -0.023 0.000 0.949 60 R CA 0.701 56.805 56.100 0.007 0.000 0.645 60 R CB -1.664 28.630 30.300 -0.009 0.000 1.065 60 R HN 0.927 nan 8.270 nan 0.000 0.452 61 G N -0.827 107.974 108.800 0.001 0.000 2.537 61 G HA2 0.569 4.529 3.960 -0.000 0.000 0.297 61 G HA3 0.569 4.529 3.960 -0.000 0.000 0.297 61 G C 0.878 175.660 174.900 -0.196 0.000 1.310 61 G CA -0.319 44.676 45.100 -0.175 0.000 1.027 61 G HN 0.290 nan 8.290 nan 0.000 0.505 62 G N -0.788 107.793 108.800 -0.364 0.000 2.597 62 G HA2 0.361 4.321 3.960 -0.000 0.000 0.194 62 G HA3 0.361 4.321 3.960 -0.000 0.000 0.194 62 G C -0.203 174.622 174.900 -0.124 0.000 1.625 62 G CA 0.293 45.272 45.100 -0.202 0.000 1.050 62 G HN 0.636 nan 8.290 nan 0.000 0.531 63 K N -0.353 119.969 120.400 -0.131 0.000 2.463 63 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 63 K C -0.733 175.626 176.600 -0.401 0.000 0.942 63 K CA -0.454 55.650 56.287 -0.304 0.000 0.814 63 K CB 1.058 33.287 32.500 -0.453 0.000 1.122 63 K HN 0.306 nan 8.250 nan 0.000 0.425 64 I N 5.080 125.457 120.570 -0.321 0.000 2.321 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 64 I C -0.585 175.323 176.117 -0.349 0.000 0.998 64 I CA -0.795 60.390 61.300 -0.191 0.000 1.227 64 I CB 0.549 38.528 38.000 -0.036 0.000 1.368 64 I HN 0.388 nan 8.210 nan 0.000 0.466 65 F N 6.625 126.625 119.950 0.083 0.000 2.405 65 F HA 0.467 4.994 4.527 -0.000 0.000 0.355 65 F C 0.574 176.451 175.800 0.129 0.000 1.121 65 F CA -0.907 57.111 58.000 0.030 0.000 1.112 65 F CB 0.863 39.846 39.000 -0.028 0.000 1.126 65 F HN 0.286 nan 8.300 nan 0.000 0.481 66 I N 1.508 122.223 120.570 0.242 0.000 2.312 66 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 66 I C 0.290 176.575 176.117 0.280 0.000 1.008 66 I CA -0.596 60.896 61.300 0.321 0.000 1.226 66 I CB 1.447 39.577 38.000 0.217 0.000 1.371 66 I HN 0.698 nan 8.210 nan 0.000 0.468 67 R N 5.341 126.021 120.500 0.299 0.000 2.432 67 R HA 0.407 4.747 4.340 -0.000 0.000 0.260 67 R C 0.104 176.512 176.300 0.181 0.000 0.935 67 R CA -0.136 56.092 56.100 0.214 0.000 1.080 67 R CB 0.438 30.863 30.300 0.209 0.000 1.155 67 R HN 0.754 nan 8.270 nan 0.000 0.531 68 I N -2.498 118.203 120.570 0.219 0.000 2.493 68 I HA 0.587 4.757 4.170 -0.000 0.000 0.298 68 I C -1.012 175.280 176.117 0.293 0.000 0.998 68 I CA -0.997 60.420 61.300 0.195 0.000 1.137 68 I CB 1.576 39.650 38.000 0.123 0.000 1.310 68 I HN -0.244 nan 8.210 nan 0.000 0.445 69 F N 6.850 126.838 119.950 0.062 0.000 2.588 69 F HA 0.563 5.090 4.527 -0.000 0.000 0.318 69 F C -2.543 173.272 175.800 0.025 0.000 1.155 69 F CA -1.982 56.045 58.000 0.045 0.000 0.967 69 F CB 2.385 41.402 39.000 0.028 0.000 1.236 69 F HN 0.353 nan 8.300 nan 0.000 0.455 70 P HA 0.108 nan 4.420 nan 0.000 0.256 70 P C -0.281 176.729 177.300 -0.483 0.000 1.688 70 P CA 0.259 63.063 63.100 -0.493 0.000 1.162 70 P CB 0.160 31.613 31.700 -0.411 0.000 1.870 71 D N 1.456 121.757 120.400 -0.166 0.000 2.360 71 D HA -0.010 4.630 4.640 -0.000 0.000 0.210 71 D C 0.180 176.514 176.300 0.058 0.000 1.047 71 D CA -0.169 53.818 54.000 -0.021 0.000 0.854 71 D CB 0.487 41.357 40.800 0.117 0.000 0.936 71 D HN 0.246 nan 8.370 nan 0.000 0.514 72 K N 2.440 122.847 120.400 0.011 0.000 2.284 72 K HA 0.227 4.547 4.320 -0.000 0.000 0.287 72 K C -2.561 174.063 176.600 0.039 0.000 1.081 72 K CA -1.938 54.327 56.287 -0.036 0.000 0.910 72 K CB 1.344 33.679 32.500 -0.275 0.000 1.088 72 K HN -0.030 nan 8.250 nan 0.000 0.478 73 P HA -0.009 nan 4.420 nan 0.000 0.280 73 P C -1.525 175.631 177.300 -0.240 0.000 1.244 73 P CA -0.155 62.768 63.100 -0.295 0.000 0.784 73 P CB 0.417 32.053 31.700 -0.107 0.000 0.913 74 Y N 3.214 123.236 120.300 -0.463 0.000 2.376 74 Y HA 0.354 4.904 4.550 -0.000 0.000 0.326 74 Y C 0.055 175.834 175.900 -0.202 0.000 0.970 74 Y CA -0.643 57.278 58.100 -0.299 0.000 1.248 74 Y CB 0.610 38.919 38.460 -0.253 0.000 1.117 74 Y HN 0.382 nan 8.280 nan 0.000 0.476 75 T N 1.984 116.177 114.554 -0.602 0.000 2.828 75 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 75 T C -0.588 173.743 174.700 -0.614 0.000 1.019 75 T CA -0.701 61.105 62.100 -0.490 0.000 1.031 75 T CB 1.499 70.215 68.868 -0.254 0.000 1.001 75 T HN 0.731 nan 8.240 nan 0.000 0.531 76 K N 0.680 120.870 120.400 -0.349 0.000 2.604 76 K HA 0.215 4.535 4.320 -0.000 0.000 0.313 76 K C -1.005 175.512 176.600 -0.137 0.000 1.206 76 K CA -0.412 55.725 56.287 -0.249 0.000 1.059 76 K CB 0.807 33.144 32.500 -0.271 0.000 1.363 76 K HN 0.643 nan 8.250 nan 0.000 0.494 77 K N 3.812 124.154 120.400 -0.097 0.000 2.485 77 K HA 0.079 4.399 4.320 -0.000 0.000 0.277 77 K C -1.826 174.745 176.600 -0.049 0.000 0.990 77 K CA -1.343 54.906 56.287 -0.064 0.000 0.994 77 K CB 0.488 32.959 32.500 -0.047 0.000 0.906 77 K HN 0.394 nan 8.250 nan 0.000 0.488 78 P HA 0.121 nan 4.420 nan 0.000 0.243 78 P C -0.801 176.486 177.300 -0.020 0.000 1.668 78 P CA -0.110 62.972 63.100 -0.031 0.000 0.898 78 P CB 0.248 31.931 31.700 -0.029 0.000 1.637 79 L N -3.111 118.101 121.223 -0.018 0.000 4.696 79 L HA -0.175 4.165 4.340 -0.000 0.000 0.398 79 L C 0.908 177.772 176.870 -0.011 0.000 0.971 79 L CA 1.115 55.948 54.840 -0.012 0.000 1.427 79 L CB -2.121 39.932 42.059 -0.009 0.000 1.965 79 L HN 0.112 nan 8.230 nan 0.000 0.593 80 E N -0.441 119.751 120.200 -0.014 0.000 3.522 80 E HA 0.682 5.032 4.350 -0.000 0.000 0.375 80 E C 1.578 178.171 176.600 -0.012 0.000 0.507 80 E CA 1.023 57.416 56.400 -0.012 0.000 1.936 80 E CB -0.020 29.672 29.700 -0.014 0.000 2.246 80 E HN 0.026 nan 8.360 nan 0.000 0.492 81 V N -1.798 118.108 119.914 -0.013 0.000 3.154 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.221 81 V C 0.744 176.831 176.094 -0.012 0.000 1.504 81 V CA -0.178 62.115 62.300 -0.011 0.000 1.243 81 V CB 0.901 32.719 31.823 -0.009 0.000 1.115 81 V HN 0.189 nan 8.190 nan 0.000 0.481 82 R N -0.275 120.217 120.500 -0.014 0.000 2.374 82 R HA 0.142 4.482 4.340 -0.000 0.000 0.064 82 R C 0.131 176.422 176.300 -0.014 0.000 0.519 82 R CA 0.626 56.718 56.100 -0.013 0.000 0.886 82 R CB -0.624 29.670 30.300 -0.010 0.000 0.970 82 R HN 0.675 nan 8.270 nan 0.000 0.542 83 M N 0.237 119.827 119.600 -0.016 0.000 2.261 83 M HA 0.609 5.089 4.480 -0.000 0.000 0.349 83 M C 0.573 176.861 176.300 -0.019 0.000 1.305 83 M CA 0.523 55.813 55.300 -0.016 0.000 1.240 83 M CB 1.265 33.856 32.600 -0.014 0.000 1.394 83 M HN 0.260 nan 8.290 nan 0.000 0.438 84 G N 2.335 111.123 108.800 -0.020 0.000 2.782 84 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 84 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 84 G C -0.870 174.013 174.900 -0.029 0.000 1.372 84 G CA -0.414 44.672 45.100 -0.024 0.000 0.862 84 G HN 1.061 nan 8.290 nan 0.000 0.547 85 K N 0.320 120.700 120.400 -0.034 0.000 2.230 85 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 85 K C 1.347 177.916 176.600 -0.051 0.000 1.008 85 K CA 0.746 57.008 56.287 -0.041 0.000 0.910 85 K CB -0.001 32.471 32.500 -0.047 0.000 0.994 85 K HN 1.543 nan 8.250 nan 0.000 0.495 86 G N 2.043 110.804 108.800 -0.064 0.000 2.554 86 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.238 86 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.238 86 G C 0.417 175.264 174.900 -0.087 0.000 1.259 86 G CA -0.176 44.874 45.100 -0.083 0.000 0.843 86 G HN 0.716 nan 8.290 nan 0.000 0.582 87 K N 1.233 121.582 120.400 -0.085 0.000 2.032 87 K HA 0.064 4.384 4.320 -0.000 0.000 0.209 87 K C 1.464 177.998 176.600 -0.110 0.000 1.048 87 K CA 1.672 57.911 56.287 -0.080 0.000 0.927 87 K CB -0.896 31.562 32.500 -0.070 0.000 0.712 87 K HN 1.823 nan 8.250 nan 0.000 0.441 88 G N -0.606 108.102 108.800 -0.153 0.000 2.829 88 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.628 88 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.628 88 G C -0.094 174.673 174.900 -0.222 0.000 1.412 88 G CA 0.164 45.128 45.100 -0.227 0.000 0.864 88 G HN 0.616 nan 8.290 nan 0.000 0.544 89 N N -3.306 115.215 118.700 -0.299 0.000 2.984 89 N HA -0.295 4.445 4.740 -0.000 0.000 0.227 89 N C 1.379 176.794 175.510 -0.159 0.000 0.903 89 N CA 1.426 54.312 53.050 -0.274 0.000 0.995 89 N CB -1.390 36.969 38.487 -0.214 0.000 1.065 89 N HN 1.107 nan 8.380 nan 0.000 0.585 90 V N 1.003 120.835 119.914 -0.136 0.000 2.252 90 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 90 V C 1.972 178.079 176.094 0.023 0.000 1.056 90 V CA 2.210 64.479 62.300 -0.051 0.000 1.022 90 V CB -0.290 31.503 31.823 -0.051 0.000 0.641 90 V HN 0.357 nan 8.190 nan 0.000 0.445 91 E N -0.101 120.169 120.200 0.117 0.000 2.494 91 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 91 E C 1.705 178.385 176.600 0.133 0.000 1.074 91 E CA 0.798 57.326 56.400 0.212 0.000 0.867 91 E CB -0.246 29.701 29.700 0.412 0.000 0.924 91 E HN 0.617 nan 8.360 nan 0.000 0.502 92 G N 1.292 110.085 108.800 -0.013 0.000 3.099 92 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.331 92 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.331 92 G C -0.160 174.415 174.900 -0.542 0.000 1.216 92 G CA 0.912 45.873 45.100 -0.232 0.000 0.977 92 G HN 0.306 nan 8.290 nan 0.000 0.600 93 Y N -0.304 119.995 120.300 -0.001 0.000 2.545 93 Y HA 0.646 5.196 4.550 -0.000 0.000 0.348 93 Y C 0.547 176.364 175.900 -0.138 0.000 1.002 93 Y CA -0.457 57.595 58.100 -0.080 0.000 1.039 93 Y CB 2.267 40.645 38.460 -0.137 0.000 1.271 93 Y HN 0.931 nan 8.280 nan 0.000 0.467 94 V N -1.257 118.619 119.914 -0.064 0.000 3.141 94 V HA 1.030 5.150 4.120 -0.000 0.000 0.312 94 V C -0.921 175.084 176.094 -0.148 0.000 1.157 94 V CA -1.466 60.750 62.300 -0.139 0.000 1.041 94 V CB 1.632 33.312 31.823 -0.238 0.000 1.071 94 V HN 0.987 nan 8.190 nan 0.000 0.441 95 A N 1.258 124.030 122.820 -0.080 0.000 2.273 95 A HA 0.762 5.082 4.320 -0.000 0.000 0.315 95 A C -0.356 177.246 177.584 0.030 0.000 1.256 95 A CA -0.651 51.365 52.037 -0.035 0.000 0.851 95 A CB 0.991 19.995 19.000 0.007 0.000 1.172 95 A HN 1.288 nan 8.150 nan 0.000 0.508 96 V N 2.991 122.924 119.914 0.032 0.000 2.485 96 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 96 V C 0.013 176.178 176.094 0.118 0.000 1.022 96 V CA 0.356 62.748 62.300 0.154 0.000 1.067 96 V CB 0.802 32.702 31.823 0.128 0.000 0.967 96 V HN 0.573 nan 8.190 nan 0.000 0.479 97 V N 6.610 126.600 119.914 0.126 0.000 2.462 97 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 97 V C 0.093 176.207 176.094 0.034 0.000 1.020 97 V CA -0.944 61.390 62.300 0.058 0.000 0.857 97 V CB 1.644 33.488 31.823 0.035 0.000 1.013 97 V HN 0.854 nan 8.190 nan 0.000 0.431 98 K N 4.921 125.333 120.400 0.020 0.000 2.098 98 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 98 K C -2.570 174.021 176.600 -0.015 0.000 0.999 98 K CA -1.781 54.509 56.287 0.004 0.000 0.924 98 K CB 0.836 33.340 32.500 0.006 0.000 1.028 98 K HN 0.290 nan 8.250 nan 0.000 0.466 99 P HA -0.134 nan 4.420 nan 0.000 0.258 99 P C 0.458 177.739 177.300 -0.031 0.000 1.172 99 P CA 1.288 64.371 63.100 -0.029 0.000 0.762 99 P CB 0.190 31.874 31.700 -0.028 0.000 0.764 100 G N 2.223 111.002 108.800 -0.036 0.000 2.218 100 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 100 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 100 G C 0.348 175.221 174.900 -0.045 0.000 0.994 100 G CA -0.378 44.699 45.100 -0.038 0.000 0.637 100 G HN 0.663 nan 8.290 nan 0.000 0.505 101 R N 0.698 121.170 120.500 -0.047 0.000 2.543 101 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 101 R C 0.302 176.567 176.300 -0.059 0.000 1.074 101 R CA 0.072 56.141 56.100 -0.052 0.000 1.076 101 R CB 0.754 31.031 30.300 -0.039 0.000 0.993 101 R HN 0.187 nan 8.270 nan 0.000 0.459 102 V N 7.244 127.129 119.914 -0.048 0.000 2.334 102 V HA 0.114 4.234 4.120 -0.000 0.000 0.267 102 V C 0.834 176.908 176.094 -0.033 0.000 1.040 102 V CA -0.238 62.045 62.300 -0.028 0.000 0.866 102 V CB 0.869 32.702 31.823 0.018 0.000 1.019 102 V HN 0.936 nan 8.190 nan 0.000 0.468 103 M N 4.142 123.644 119.600 -0.162 0.000 2.102 103 M HA 0.275 4.755 4.480 -0.000 0.000 0.259 103 M C 0.143 176.402 176.300 -0.068 0.000 1.083 103 M CA 2.008 57.113 55.300 -0.325 0.000 1.141 103 M CB 0.158 32.203 32.600 -0.925 0.000 1.318 103 M HN 0.498 nan 8.290 nan 0.000 0.421 104 F N 0.118 120.144 119.950 0.126 0.000 2.546 104 F HA 0.494 5.021 4.527 -0.000 0.000 0.320 104 F C -0.386 175.536 175.800 0.204 0.000 1.076 104 F CA -1.305 56.790 58.000 0.159 0.000 0.928 104 F CB 1.392 40.465 39.000 0.121 0.000 1.189 104 F HN 0.054 nan 8.300 nan 0.000 0.465 105 E N 0.449 120.937 120.200 0.479 0.000 2.331 105 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 105 E C -1.611 175.287 176.600 0.496 0.000 0.895 105 E CA -1.145 55.522 56.400 0.444 0.000 0.753 105 E CB 2.542 32.480 29.700 0.396 0.000 1.216 105 E HN 0.428 nan 8.360 nan 0.000 0.434 106 V N -1.011 119.169 119.914 0.443 0.000 2.966 106 V HA 0.979 5.099 4.120 -0.000 0.000 0.317 106 V C -0.076 176.261 176.094 0.405 0.000 1.070 106 V CA -0.500 62.038 62.300 0.397 0.000 1.008 106 V CB 1.135 33.203 31.823 0.407 0.000 1.070 106 V HN 0.983 nan 8.190 nan 0.000 0.457 107 A N 0.347 123.348 122.820 0.301 0.000 2.587 107 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 107 A C 0.413 178.064 177.584 0.112 0.000 1.087 107 A CA -0.305 51.894 52.037 0.269 0.000 0.692 107 A CB 1.185 20.453 19.000 0.447 0.000 1.291 107 A HN 2.707 nan 8.150 nan 0.000 0.407 108 G N -0.659 108.193 108.800 0.086 0.000 2.326 108 G HA2 0.285 4.245 3.960 -0.000 0.000 0.286 108 G HA3 0.285 4.245 3.960 -0.000 0.000 0.286 108 G C 0.013 174.887 174.900 -0.044 0.000 1.096 108 G CA 0.652 45.759 45.100 0.012 0.000 1.003 108 G HN 2.359 nan 8.290 nan 0.000 0.503 109 V N -3.804 116.122 119.914 0.020 0.000 3.264 109 V HA 0.908 5.028 4.120 -0.000 0.000 0.294 109 V C 0.353 176.511 176.094 0.107 0.000 1.429 109 V CA -0.433 61.869 62.300 0.004 0.000 1.053 109 V CB 1.338 33.158 31.823 -0.005 0.000 1.128 109 V HN 1.272 nan 8.190 nan 0.000 0.452 110 T N -1.892 112.712 114.554 0.084 0.000 2.882 110 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 110 T C 0.817 175.596 174.700 0.132 0.000 1.014 110 T CA 0.065 62.232 62.100 0.112 0.000 1.049 110 T CB 1.404 70.311 68.868 0.064 0.000 1.001 110 T HN 0.826 nan 8.240 nan 0.000 0.525 111 E N 0.859 121.144 120.200 0.141 0.000 2.160 111 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 111 E C 2.045 178.536 176.600 -0.181 0.000 0.991 111 E CA 1.343 57.734 56.400 -0.014 0.000 0.810 111 E CB 0.079 29.854 29.700 0.123 0.000 0.742 111 E HN 0.824 nan 8.360 nan 0.000 0.466 112 E N 0.687 120.862 120.200 -0.042 0.000 2.447 112 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 112 E C 1.638 178.259 176.600 0.035 0.000 1.028 112 E CA 0.366 56.751 56.400 -0.024 0.000 0.876 112 E CB -0.054 29.655 29.700 0.014 0.000 0.885 112 E HN 0.293 nan 8.360 nan 0.000 0.500 113 Q N 0.745 120.591 119.800 0.076 0.000 2.020 113 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 113 Q C 2.224 178.360 176.000 0.227 0.000 0.974 113 Q CA 1.764 57.694 55.803 0.213 0.000 0.829 113 Q CB -0.103 28.728 28.738 0.156 0.000 0.894 113 Q HN 0.408 nan 8.270 nan 0.000 0.433 114 A N 0.342 123.212 122.820 0.083 0.000 1.898 114 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 114 A C 1.911 179.417 177.584 -0.129 0.000 1.181 114 A CA 1.251 53.306 52.037 0.030 0.000 0.620 114 A CB -0.422 18.546 19.000 -0.054 0.000 0.819 114 A HN 0.352 nan 8.150 nan 0.000 0.442 115 M N -0.781 118.657 119.600 -0.271 0.000 2.706 115 M HA -0.050 4.430 4.480 -0.000 0.000 0.251 115 M C 1.451 177.689 176.300 -0.103 0.000 1.070 115 M CA 1.333 56.508 55.300 -0.208 0.000 1.073 115 M CB -0.068 32.405 32.600 -0.212 0.000 1.449 115 M HN 0.548 nan 8.290 nan 0.000 0.531 116 E N -0.961 119.187 120.200 -0.087 0.000 2.182 116 E HA 0.256 4.606 4.350 -0.000 0.000 0.195 116 E C 1.783 178.224 176.600 -0.266 0.000 0.933 116 E CA 1.115 57.417 56.400 -0.163 0.000 0.940 116 E CB -0.559 29.037 29.700 -0.175 0.000 0.945 116 E HN 0.247 nan 8.360 nan 0.000 0.477 117 A N 2.064 124.719 122.820 -0.276 0.000 1.859 117 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 117 A C 2.310 179.817 177.584 -0.128 0.000 1.242 117 A CA 2.281 54.138 52.037 -0.300 0.000 0.661 117 A CB -1.427 17.484 19.000 -0.148 0.000 0.842 117 A HN 0.375 nan 8.150 nan 0.000 0.455 118 L N -0.892 120.333 121.223 0.004 0.000 2.089 118 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 118 L C 2.859 179.758 176.870 0.047 0.000 1.079 118 L CA 2.285 57.170 54.840 0.076 0.000 0.758 118 L CB -0.706 41.420 42.059 0.112 0.000 0.891 118 L HN 0.675 nan 8.230 nan 0.000 0.433 119 R N 0.549 121.049 120.500 -0.001 0.000 2.080 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 119 R C 2.284 178.646 176.300 0.103 0.000 1.137 119 R CA 1.683 57.805 56.100 0.038 0.000 0.943 119 R CB -0.202 30.100 30.300 0.004 0.000 0.846 119 R HN 0.104 nan 8.270 nan 0.000 0.431 120 I N 1.756 122.318 120.570 -0.014 0.000 2.118 120 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 120 I C 2.658 178.826 176.117 0.085 0.000 1.070 120 I CA 1.653 62.939 61.300 -0.023 0.000 1.327 120 I CB -1.852 36.052 38.000 -0.160 0.000 1.034 120 I HN 0.439 nan 8.210 nan 0.000 0.405 121 A N 1.089 123.944 122.820 0.060 0.000 1.869 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 121 A C 2.546 180.231 177.584 0.168 0.000 1.203 121 A CA 2.572 54.689 52.037 0.133 0.000 0.638 121 A CB -1.615 17.517 19.000 0.220 0.000 0.831 121 A HN 0.465 nan 8.150 nan 0.000 0.450 122 G N -1.746 107.132 108.800 0.130 0.000 2.517 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 122 G C 1.454 176.345 174.900 -0.015 0.000 1.109 122 G CA 1.226 46.350 45.100 0.041 0.000 0.746 122 G HN 0.754 nan 8.290 nan 0.000 0.576 123 H N 0.695 119.775 119.070 0.015 0.000 2.299 123 H HA -0.016 4.540 4.556 -0.000 0.000 0.302 123 H C 2.508 177.845 175.328 0.015 0.000 1.078 123 H CA 1.446 57.498 56.048 0.006 0.000 1.323 123 H CB 0.109 29.867 29.762 -0.007 0.000 1.381 123 H HN 0.220 nan 8.280 nan 0.000 0.498 124 K N 0.974 121.467 120.400 0.154 0.000 2.211 124 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 124 K C 1.093 177.741 176.600 0.081 0.000 1.047 124 K CA 0.400 56.747 56.287 0.099 0.000 0.935 124 K CB -0.348 32.203 32.500 0.084 0.000 0.728 124 K HN 0.261 nan 8.250 nan 0.000 0.452 125 L N 2.387 123.656 121.223 0.077 0.000 2.418 125 L HA 0.109 4.449 4.340 -0.000 0.000 0.265 125 L C -1.370 175.505 176.870 0.008 0.000 1.143 125 L CA -1.486 53.384 54.840 0.050 0.000 0.809 125 L CB 0.331 42.414 42.059 0.041 0.000 1.124 125 L HN -0.106 nan 8.230 nan 0.000 0.456 126 P HA 0.201 nan 4.420 nan 0.000 0.255 126 P C -0.177 177.104 177.300 -0.032 0.000 1.427 126 P CA 0.584 63.676 63.100 -0.013 0.000 0.863 126 P CB 0.548 32.243 31.700 -0.008 0.000 1.444 127 I N -1.000 119.545 120.570 -0.041 0.000 3.279 127 I HA 0.356 4.526 4.170 -0.000 0.000 0.315 127 I C -0.624 175.452 176.117 -0.067 0.000 1.187 127 I CA -1.484 59.784 61.300 -0.052 0.000 0.953 127 I CB 3.030 41.001 38.000 -0.049 0.000 1.279 127 I HN -0.393 nan 8.210 nan 0.000 0.465 128 K N 1.961 122.322 120.400 -0.064 0.000 2.227 128 K HA 0.482 4.802 4.320 -0.000 0.000 0.280 128 K C -1.053 175.510 176.600 -0.061 0.000 1.041 128 K CA -0.356 55.890 56.287 -0.067 0.000 0.905 128 K CB 1.329 33.795 32.500 -0.057 0.000 1.068 128 K HN 0.618 nan 8.250 nan 0.000 0.470 129 T N -0.295 114.222 114.554 -0.063 0.000 2.903 129 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 129 T C -0.855 173.825 174.700 -0.033 0.000 1.093 129 T CA -1.063 61.006 62.100 -0.052 0.000 1.002 129 T CB 2.014 70.847 68.868 -0.059 0.000 1.127 129 T HN 0.417 nan 8.240 nan 0.000 0.488 130 K N 1.393 121.783 120.400 -0.018 0.000 2.328 130 K HA 0.712 5.032 4.320 -0.000 0.000 0.246 130 K C -0.866 175.748 176.600 0.024 0.000 0.955 130 K CA -1.122 55.167 56.287 0.002 0.000 0.817 130 K CB 1.470 33.973 32.500 0.005 0.000 1.208 130 K HN 0.681 nan 8.250 nan 0.000 0.432 131 I N 2.857 123.454 120.570 0.044 0.000 2.577 131 I HA 0.409 4.579 4.170 -0.000 0.000 0.305 131 I C -0.309 175.879 176.117 0.119 0.000 0.986 131 I CA -1.193 60.156 61.300 0.082 0.000 1.189 131 I CB 1.725 39.768 38.000 0.071 0.000 1.355 131 I HN 0.298 nan 8.210 nan 0.000 0.476 132 V N 3.193 123.215 119.914 0.181 0.000 3.130 132 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 132 V C 0.119 176.380 176.094 0.278 0.000 1.158 132 V CA -0.908 61.507 62.300 0.192 0.000 1.029 132 V CB 2.322 34.227 31.823 0.135 0.000 1.057 132 V HN 0.717 nan 8.190 nan 0.000 0.436 133 R N 0.367 120.976 120.500 0.182 0.000 1.747 133 R HA 0.499 4.839 4.340 -0.000 0.000 0.136 133 R C 1.065 177.342 176.300 -0.037 0.000 2.116 133 R CA 0.272 56.411 56.100 0.066 0.000 1.739 133 R CB 0.035 30.387 30.300 0.087 0.000 1.333 133 R HN 0.708 nan 8.270 nan 0.000 0.480 134 R N -1.036 119.463 120.500 -0.002 0.000 1.964 134 R HA -0.018 4.322 4.340 -0.000 0.000 0.068 134 R C -0.391 175.907 176.300 -0.004 0.000 0.690 134 R CA 1.134 57.223 56.100 -0.019 0.000 2.117 134 R CB -0.620 29.621 30.300 -0.097 0.000 1.033 134 R HN 0.424 nan 8.270 nan 0.000 0.513 135 D N -0.042 120.362 120.400 0.006 0.000 4.511 135 D HA -0.340 4.300 4.640 -0.000 0.000 0.301 135 D C 0.910 177.117 176.300 -0.154 0.000 0.469 135 D CA 3.464 57.452 54.000 -0.021 0.000 1.195 135 D CB -1.309 39.570 40.800 0.132 0.000 0.683 135 D HN 0.517 nan 8.370 nan 0.000 0.319 136 A N -3.038 119.634 122.820 -0.248 0.000 2.558 136 A HA 0.176 4.496 4.320 -0.000 0.000 0.153 136 A C -0.426 176.990 177.584 -0.281 0.000 1.751 136 A CA -0.381 51.469 52.037 -0.313 0.000 1.222 136 A CB -0.216 18.524 19.000 -0.434 0.000 1.413 136 A HN 0.280 nan 8.150 nan 0.000 0.398 137 Y N 2.491 122.756 120.300 -0.058 0.000 2.677 137 Y HA 0.335 4.885 4.550 -0.000 0.000 0.335 137 Y C 0.618 176.442 175.900 -0.127 0.000 1.162 137 Y CA 0.816 58.881 58.100 -0.059 0.000 1.483 137 Y CB 0.296 38.748 38.460 -0.014 0.000 1.209 137 Y HN 0.339 nan 8.280 nan 0.000 0.528 138 D N 0.639 121.027 120.400 -0.020 0.000 4.259 138 D HA 0.253 4.893 4.640 -0.000 0.000 0.281 138 D C -0.973 175.253 176.300 -0.123 0.000 1.637 138 D CA -0.460 53.433 54.000 -0.178 0.000 0.993 138 D CB 0.886 41.573 40.800 -0.190 0.000 1.417 138 D HN 0.316 nan 8.370 nan 0.000 0.663 139 E N -0.257 119.866 120.200 -0.127 0.000 2.677 139 E HA 0.541 4.891 4.350 -0.000 0.000 0.330 139 E C -1.362 175.193 176.600 -0.074 0.000 0.933 139 E CA -0.098 56.258 56.400 -0.073 0.000 0.797 139 E CB 1.331 30.996 29.700 -0.058 0.000 1.326 139 E HN 0.521 nan 8.360 nan 0.000 0.404 140 A N 3.941 126.729 122.820 -0.053 0.000 1.845 140 A HA 0.487 4.807 4.320 -0.000 0.000 0.142 140 A C -0.509 177.053 177.584 -0.037 0.000 1.557 140 A CA 0.529 52.535 52.037 -0.051 0.000 2.797 140 A CB 0.566 19.528 19.000 -0.064 0.000 2.940 140 A HN 0.450 nan 8.150 nan 0.000 1.274 141 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 141 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481