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 3bf1_1_F DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.278 176.300 -0.037 0.000 1.140 -2 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 -2 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 -1 D N 1.953 122.319 120.400 -0.057 0.000 2.473 -1 D HA 0.574 5.214 4.640 0.000 0.000 0.226 -1 D C -2.626 173.590 176.300 -0.139 0.000 1.089 -1 D CA -0.797 53.154 54.000 -0.081 0.000 0.883 -1 D CB 0.550 41.308 40.800 -0.071 0.000 1.029 -1 D HN 0.332 nan 8.370 nan 0.000 0.517 0 P HA 0.238 nan 4.420 nan 0.000 0.287 0 P C -0.563 176.392 177.300 -0.576 0.000 1.294 0 P CA -0.742 62.119 63.100 -0.398 0.000 0.776 0 P CB 0.783 32.173 31.700 -0.516 0.000 0.889 1 M N 4.700 124.059 119.600 -0.401 0.000 2.220 1 M HA 0.219 4.700 4.480 0.000 0.000 0.343 1 M C -1.128 174.937 176.300 -0.392 0.000 1.470 1 M CA 0.113 55.232 55.300 -0.301 0.000 1.161 1 M CB -0.422 32.099 32.600 -0.132 0.000 1.737 1 M HN 0.197 nan 8.290 nan 0.000 0.464 2 Y N 4.540 124.747 120.300 -0.155 0.000 2.323 2 Y HA 0.525 5.075 4.550 0.000 0.000 0.331 2 Y C -0.538 175.327 175.900 -0.060 0.000 1.092 2 Y CA -0.859 57.094 58.100 -0.245 0.000 1.150 2 Y CB 0.975 39.178 38.460 -0.427 0.000 1.200 2 Y HN 0.556 nan 8.280 nan 0.000 0.472 3 L N 4.907 126.204 121.223 0.123 0.000 2.282 3 L HA 0.568 4.908 4.340 0.000 0.000 0.288 3 L C -1.420 175.597 176.870 0.244 0.000 1.033 3 L CA -0.350 54.590 54.840 0.165 0.000 0.807 3 L CB 0.373 42.467 42.059 0.058 0.000 1.209 3 L HN 0.521 nan 8.230 nan 0.000 0.423 4 L N 6.078 127.459 121.223 0.264 0.000 2.313 4 L HA 0.687 5.027 4.340 0.000 0.000 0.283 4 L C -0.887 176.037 176.870 0.091 0.000 1.013 4 L CA -0.834 54.137 54.840 0.219 0.000 0.816 4 L CB 1.879 44.101 42.059 0.273 0.000 1.236 4 L HN 0.300 nan 8.230 nan 0.000 0.419 5 V N 1.118 121.017 119.914 -0.024 0.000 2.487 5 V HA 0.379 4.499 4.120 0.000 0.000 0.298 5 V C -1.006 174.957 176.094 -0.218 0.000 1.028 5 V CA -0.448 61.714 62.300 -0.229 0.000 0.860 5 V CB 2.036 33.725 31.823 -0.223 0.000 0.991 5 V HN 0.680 nan 8.190 nan 0.000 0.427 6 D N 3.785 124.014 120.400 -0.285 0.000 2.454 6 D HA 0.361 5.002 4.640 0.000 0.000 0.247 6 D C -0.732 175.450 176.300 -0.198 0.000 1.129 6 D CA -0.250 53.640 54.000 -0.184 0.000 0.877 6 D CB 1.748 42.467 40.800 -0.134 0.000 1.082 6 D HN 0.255 nan 8.370 nan 0.000 0.537 7 V N 3.992 123.825 119.914 -0.134 0.000 2.372 7 V HA 0.615 4.735 4.120 0.000 0.000 0.261 7 V C 1.294 177.357 176.094 -0.051 0.000 1.055 7 V CA -0.304 61.945 62.300 -0.085 0.000 0.930 7 V CB 0.799 32.612 31.823 -0.016 0.000 1.031 7 V HN 0.569 nan 8.190 nan 0.000 0.479 8 G N 3.128 111.901 108.800 -0.045 0.000 2.511 8 G HA2 0.226 4.186 3.960 0.000 0.000 0.316 8 G HA3 0.226 4.186 3.960 0.000 0.000 0.316 8 G C 0.692 175.563 174.900 -0.048 0.000 1.210 8 G CA -0.556 44.521 45.100 -0.040 0.000 0.969 8 G HN 0.533 nan 8.290 nan 0.000 0.492 9 N N -0.773 117.892 118.700 -0.058 0.000 2.244 9 N HA -0.101 4.639 4.740 0.000 0.000 0.183 9 N C 2.002 177.443 175.510 -0.114 0.000 1.016 9 N CA 1.709 54.716 53.050 -0.071 0.000 0.866 9 N CB 0.159 38.611 38.487 -0.059 0.000 0.980 9 N HN 0.469 nan 8.380 nan 0.000 0.430 10 T N -0.697 113.752 114.554 -0.174 0.000 2.988 10 T HA 0.097 4.448 4.350 0.000 0.000 0.240 10 T C 0.261 174.667 174.700 -0.491 0.000 1.014 10 T CA 0.653 62.526 62.100 -0.378 0.000 1.155 10 T CB 0.088 68.640 68.868 -0.527 0.000 0.872 10 T HN 0.246 nan 8.240 nan 0.000 0.440 11 H N -0.037 119.021 119.070 -0.020 0.000 2.731 11 H HA 0.701 5.257 4.556 0.001 0.000 0.368 11 H C -0.966 174.354 175.328 -0.014 0.000 1.168 11 H CA -0.735 55.311 56.048 -0.004 0.000 1.181 11 H CB 1.618 31.377 29.762 -0.005 0.000 1.743 11 H HN 0.018 nan 8.280 nan 0.000 0.547 12 S N 1.233 117.025 115.700 0.153 0.000 2.473 12 S HA 0.377 4.848 4.470 0.000 0.000 0.307 12 S C -0.583 173.985 174.600 -0.055 0.000 1.094 12 S CA -0.819 57.364 58.200 -0.029 0.000 1.070 12 S CB 1.409 64.580 63.200 -0.049 0.000 1.019 12 S HN 0.278 nan 8.310 nan 0.000 0.480 13 V N 3.890 123.682 119.914 -0.203 0.000 2.439 13 V HA 0.497 4.617 4.120 0.000 0.000 0.282 13 V C -1.011 174.907 176.094 -0.293 0.000 1.039 13 V CA -0.405 61.839 62.300 -0.093 0.000 0.913 13 V CB 0.546 32.337 31.823 -0.053 0.000 0.983 13 V HN 0.786 nan 8.190 nan 0.000 0.460 14 F N 2.871 122.916 119.950 0.158 0.000 2.460 14 F HA 0.614 5.141 4.527 0.000 0.000 0.341 14 F C 0.346 176.346 175.800 0.334 0.000 1.130 14 F CA -0.192 57.932 58.000 0.207 0.000 0.962 14 F CB 2.052 41.156 39.000 0.173 0.000 1.171 14 F HN 0.440 nan 8.300 nan 0.000 0.436 15 S N 4.658 120.596 115.700 0.397 0.000 2.542 15 S HA 0.846 5.316 4.470 0.000 0.000 0.293 15 S C -0.868 173.970 174.600 0.396 0.000 1.089 15 S CA -0.636 57.791 58.200 0.379 0.000 0.961 15 S CB 0.998 64.346 63.200 0.247 0.000 1.062 15 S HN 0.565 nan 8.310 nan 0.000 0.483 16 I N 1.317 122.122 120.570 0.392 0.000 2.509 16 I HA 0.820 4.990 4.170 0.000 0.000 0.293 16 I C -0.452 175.756 176.117 0.151 0.000 1.020 16 I CA -0.380 61.089 61.300 0.281 0.000 1.088 16 I CB 2.107 40.278 38.000 0.286 0.000 1.267 16 I HN 0.532 nan 8.210 nan 0.000 0.430 17 T N 2.522 117.115 114.554 0.065 0.000 2.894 17 T HA 0.397 4.748 4.350 0.000 0.000 0.309 17 T C 0.098 174.744 174.700 -0.091 0.000 1.208 17 T CA -0.300 61.710 62.100 -0.150 0.000 1.016 17 T CB 2.220 70.781 68.868 -0.511 0.000 1.192 17 T HN 0.875 nan 8.240 nan 0.000 0.491 18 E N 0.558 120.661 120.200 -0.162 0.000 2.206 18 E HA 0.065 4.415 4.350 0.000 0.000 0.195 18 E C 0.528 177.095 176.600 -0.055 0.000 0.935 18 E CA 0.672 57.005 56.400 -0.112 0.000 0.875 18 E CB 0.353 29.984 29.700 -0.116 0.000 0.841 18 E HN 0.759 nan 8.360 nan 0.000 0.477 19 D N -1.383 118.902 120.400 -0.192 0.000 2.454 19 D HA 0.123 4.763 4.640 0.000 0.000 0.214 19 D C 1.213 177.245 176.300 -0.447 0.000 1.088 19 D CA 0.600 54.492 54.000 -0.181 0.000 0.855 19 D CB 0.495 41.197 40.800 -0.163 0.000 1.025 19 D HN 0.184 nan 8.370 nan 0.000 0.502 20 G N 0.462 108.719 108.800 -0.904 0.000 2.143 20 G HA2 -0.377 3.584 3.960 0.000 0.000 0.248 20 G HA3 -0.377 3.584 3.960 0.000 0.000 0.248 20 G C 0.985 175.385 174.900 -0.833 0.000 0.991 20 G CA 0.821 45.011 45.100 -1.517 0.000 0.689 20 G HN 0.404 nan 8.290 nan 0.000 0.522 21 K N -0.978 119.025 120.400 -0.662 0.000 2.325 21 K HA 0.265 4.585 4.320 0.000 0.000 0.203 21 K C 1.000 177.404 176.600 -0.327 0.000 1.128 21 K CA 1.167 57.265 56.287 -0.314 0.000 0.931 21 K CB 0.499 32.892 32.500 -0.179 0.000 1.125 21 K HN 0.225 nan 8.250 nan 0.000 0.487 22 T N 1.083 115.344 114.554 -0.488 0.000 2.794 22 T HA 0.517 4.867 4.350 0.000 0.000 0.280 22 T C -1.113 173.258 174.700 -0.548 0.000 0.987 22 T CA -0.380 61.527 62.100 -0.323 0.000 0.993 22 T CB 0.490 69.248 68.868 -0.184 0.000 0.939 22 T HN -0.134 nan 8.240 nan 0.000 0.449 23 F N 1.769 121.673 119.950 -0.076 0.000 2.520 23 F HA 0.558 5.085 4.527 0.000 0.000 0.322 23 F C 0.561 176.297 175.800 -0.108 0.000 1.103 23 F CA -1.123 56.833 58.000 -0.073 0.000 0.926 23 F CB 1.711 40.673 39.000 -0.063 0.000 1.154 23 F HN 0.185 nan 8.300 nan 0.000 0.453 24 R N 3.169 123.692 120.500 0.038 0.000 2.295 24 R HA 0.589 4.930 4.340 0.000 0.000 0.324 24 R C -0.728 175.363 176.300 -0.347 0.000 0.968 24 R CA -0.797 55.178 56.100 -0.208 0.000 0.837 24 R CB 1.154 31.355 30.300 -0.165 0.000 1.133 24 R HN 0.845 nan 8.270 nan 0.000 0.450 25 R N 2.940 123.102 120.500 -0.565 0.000 2.750 25 R HA 0.506 4.847 4.340 0.000 0.000 0.281 25 R C -1.192 174.751 176.300 -0.595 0.000 0.972 25 R CA -0.844 55.037 56.100 -0.366 0.000 0.912 25 R CB 1.818 32.047 30.300 -0.117 0.000 1.187 25 R HN 0.379 nan 8.270 nan 0.000 0.464 26 W N 1.206 122.566 121.300 0.100 0.000 2.962 26 W HA 0.529 5.189 4.660 0.001 0.000 0.341 26 W C -0.408 176.189 176.519 0.130 0.000 1.155 26 W CA -1.022 56.375 57.345 0.087 0.000 1.165 26 W CB 2.524 32.028 29.460 0.072 0.000 1.435 26 W HN 0.487 nan 8.180 nan 0.000 0.546 27 R N 1.529 122.209 120.500 0.300 0.000 2.628 27 R HA 0.722 5.062 4.340 0.000 0.000 0.288 27 R C -1.234 175.164 176.300 0.164 0.000 0.980 27 R CA -0.419 55.798 56.100 0.196 0.000 0.891 27 R CB 1.797 32.106 30.300 0.015 0.000 1.188 27 R HN 0.494 nan 8.270 nan 0.000 0.450 28 L N 1.475 122.833 121.223 0.225 0.000 2.327 28 L HA 0.498 4.838 4.340 0.000 0.000 0.258 28 L C -0.066 176.938 176.870 0.222 0.000 1.024 28 L CA -1.104 53.820 54.840 0.140 0.000 0.825 28 L CB 2.254 44.368 42.059 0.092 0.000 1.386 28 L HN 0.743 nan 8.230 nan 0.000 0.417 29 S N -1.000 114.808 115.700 0.180 0.000 2.568 29 S HA 0.077 4.547 4.470 0.000 0.000 0.282 29 S C 0.764 175.437 174.600 0.122 0.000 1.338 29 S CA -0.178 58.138 58.200 0.193 0.000 1.045 29 S CB 1.230 64.485 63.200 0.091 0.000 0.873 29 S HN 0.658 nan 8.310 nan 0.000 0.516 30 T N 2.393 116.983 114.554 0.060 0.000 2.668 30 T HA 0.275 4.625 4.350 0.000 0.000 0.262 30 T C 1.084 175.813 174.700 0.048 0.000 1.045 30 T CA 1.213 63.346 62.100 0.055 0.000 1.152 30 T CB -1.350 67.516 68.868 -0.002 0.000 0.864 30 T HN 1.821 nan 8.240 nan 0.000 0.419 31 G N 1.311 110.118 108.800 0.011 0.000 3.445 31 G HA2 -0.121 3.839 3.960 0.000 0.000 0.634 31 G HA3 -0.121 3.839 3.960 0.000 0.000 0.634 31 G C -0.207 174.691 174.900 -0.004 0.000 0.909 31 G CA -0.131 44.986 45.100 0.029 0.000 0.740 31 G HN 0.619 nan 8.290 nan 0.000 0.441 32 V N 4.849 124.712 119.914 -0.084 0.000 2.715 32 V HA 0.604 4.725 4.120 0.000 0.000 0.299 32 V C 1.517 177.479 176.094 -0.220 0.000 1.054 32 V CA 1.681 63.790 62.300 -0.320 0.000 1.077 32 V CB -0.035 31.438 31.823 -0.585 0.000 0.972 32 V HN 1.784 nan 8.190 nan 0.000 0.484 33 F N 1.198 121.174 119.950 0.042 0.000 2.517 33 F HA -0.179 4.349 4.527 0.002 0.000 0.434 33 F C 0.902 176.733 175.800 0.052 0.000 0.564 33 F CA 1.192 59.217 58.000 0.043 0.000 1.414 33 F CB -1.941 37.081 39.000 0.037 0.000 2.009 33 F HN 0.722 nan 8.300 nan 0.000 0.274 34 Q N 2.276 122.185 119.800 0.182 0.000 2.395 34 Q HA 0.389 4.729 4.340 0.000 0.000 0.271 34 Q C 0.626 176.702 176.000 0.127 0.000 1.026 34 Q CA 0.810 56.701 55.803 0.147 0.000 0.900 34 Q CB 1.211 30.028 28.738 0.133 0.000 1.266 34 Q HN 0.416 nan 8.270 nan 0.000 0.430 35 T N -0.577 114.042 114.554 0.109 0.000 2.938 35 T HA 0.219 4.569 4.350 0.000 0.000 0.285 35 T C 0.995 175.777 174.700 0.137 0.000 1.028 35 T CA -0.219 61.952 62.100 0.119 0.000 1.005 35 T CB 1.222 70.153 68.868 0.105 0.000 1.157 35 T HN 0.778 nan 8.240 nan 0.000 0.550 36 E N 0.638 120.960 120.200 0.205 0.000 2.150 36 E HA -0.156 4.195 4.350 0.000 0.000 0.193 36 E C 0.908 177.755 176.600 0.411 0.000 0.985 36 E CA 1.248 57.859 56.400 0.352 0.000 0.814 36 E CB -0.558 29.391 29.700 0.416 0.000 0.752 36 E HN 0.682 nan 8.360 nan 0.000 0.466 37 D N 1.409 121.984 120.400 0.292 0.000 2.144 37 D HA -0.132 4.508 4.640 0.000 0.000 0.200 37 D C 1.883 178.246 176.300 0.105 0.000 0.978 37 D CA 1.063 55.213 54.000 0.250 0.000 0.833 37 D CB -0.148 40.748 40.800 0.161 0.000 0.961 37 D HN 0.407 nan 8.370 nan 0.000 0.470 38 E N -0.046 120.160 120.200 0.009 0.000 2.072 38 E HA -0.145 4.205 4.350 0.000 0.000 0.191 38 E C 2.063 178.457 176.600 -0.343 0.000 0.985 38 E CA 0.286 56.568 56.400 -0.197 0.000 0.801 38 E CB 0.011 29.634 29.700 -0.128 0.000 0.750 38 E HN 0.021 nan 8.360 nan 0.000 0.452 39 L N 0.327 121.459 121.223 -0.152 0.000 2.046 39 L HA -0.143 4.197 4.340 0.000 0.000 0.208 39 L C 2.035 178.736 176.870 -0.283 0.000 1.077 39 L CA 1.673 56.357 54.840 -0.261 0.000 0.747 39 L CB -0.748 41.072 42.059 -0.398 0.000 0.896 39 L HN 0.209 nan 8.230 nan 0.000 0.432 40 F N -0.631 119.194 119.950 -0.209 0.000 2.126 40 F HA -0.237 4.290 4.527 0.000 0.000 0.299 40 F C 2.801 178.472 175.800 -0.216 0.000 1.096 40 F CA 1.845 59.724 58.000 -0.201 0.000 1.255 40 F CB -0.592 37.984 39.000 -0.707 0.000 0.997 40 F HN 0.208 nan 8.300 nan 0.000 0.479 41 S N -0.843 114.768 115.700 -0.149 0.000 2.382 41 S HA -0.213 4.257 4.470 0.000 0.000 0.228 41 S C 2.121 176.599 174.600 -0.204 0.000 1.027 41 S CA 1.384 59.465 58.200 -0.199 0.000 0.991 41 S CB -0.608 62.502 63.200 -0.150 0.000 0.823 41 S HN 0.546 nan 8.310 nan 0.000 0.469 42 H N 1.207 120.165 119.070 -0.188 0.000 2.326 42 H HA 0.083 4.639 4.556 0.000 0.000 0.301 42 H C 2.123 177.263 175.328 -0.314 0.000 1.081 42 H CA 1.479 57.399 56.048 -0.214 0.000 1.334 42 H CB -0.695 28.938 29.762 -0.216 0.000 1.385 42 H HN 0.372 nan 8.280 nan 0.000 0.504 43 L N -0.223 120.820 121.223 -0.301 0.000 2.217 43 L HA -0.131 4.209 4.340 0.000 0.000 0.211 43 L C 2.543 179.132 176.870 -0.469 0.000 1.107 43 L CA 0.855 55.425 54.840 -0.451 0.000 0.783 43 L CB -0.430 41.345 42.059 -0.473 0.000 0.919 43 L HN 0.276 nan 8.230 nan 0.000 0.442 44 H N 1.474 120.180 119.070 -0.608 0.000 2.265 44 H HA -0.152 4.404 4.556 0.001 0.000 0.293 44 H C -0.747 174.364 175.328 -0.362 0.000 1.089 44 H CA 2.281 57.969 56.048 -0.600 0.000 1.244 44 H CB -0.943 28.402 29.762 -0.695 0.000 1.355 44 H HN 0.122 nan 8.280 nan 0.000 0.485 45 P HA -0.015 nan 4.420 nan 0.000 0.245 45 P C 0.966 178.097 177.300 -0.282 0.000 1.212 45 P CA 0.808 63.727 63.100 -0.301 0.000 0.774 45 P CB 0.245 31.874 31.700 -0.117 0.000 0.999 46 L N -1.143 119.837 121.223 -0.405 0.000 2.269 46 L HA 0.098 4.438 4.340 0.000 0.000 0.200 46 L C 2.536 178.976 176.870 -0.716 0.000 1.069 46 L CA 0.628 55.139 54.840 -0.549 0.000 0.804 46 L CB -0.637 40.908 42.059 -0.856 0.000 0.987 46 L HN -0.152 nan 8.230 nan 0.000 0.468 47 L N -0.446 120.308 121.223 -0.782 0.000 2.240 47 L HA 0.107 4.447 4.340 0.000 0.000 0.211 47 L C 1.644 178.345 176.870 -0.282 0.000 1.106 47 L CA 0.739 55.218 54.840 -0.601 0.000 0.793 47 L CB -1.152 40.624 42.059 -0.472 0.000 0.927 47 L HN 0.488 nan 8.230 nan 0.000 0.446 48 G N 1.068 109.669 108.800 -0.332 0.000 2.583 48 G HA2 -0.368 3.592 3.960 0.000 0.000 0.292 48 G HA3 -0.368 3.592 3.960 0.000 0.000 0.292 48 G C 0.545 175.338 174.900 -0.177 0.000 1.203 48 G CA 0.444 45.383 45.100 -0.269 0.000 0.987 48 G HN 0.283 nan 8.290 nan 0.000 0.554 49 D N 1.057 121.403 120.400 -0.089 0.000 2.218 49 D HA 0.034 4.674 4.640 0.000 0.000 0.204 49 D C 2.777 179.076 176.300 -0.001 0.000 0.976 49 D CA 1.572 55.554 54.000 -0.031 0.000 0.853 49 D CB -0.513 40.279 40.800 -0.012 0.000 0.939 49 D HN 0.736 nan 8.370 nan 0.000 0.481 50 A N 1.013 123.830 122.820 -0.005 0.000 2.084 50 A HA -0.228 4.092 4.320 0.000 0.000 0.221 50 A C 2.141 179.755 177.584 0.050 0.000 1.161 50 A CA 1.289 53.339 52.037 0.022 0.000 0.653 50 A CB -0.585 18.440 19.000 0.042 0.000 0.802 50 A HN 0.175 nan 8.150 nan 0.000 0.457 51 M N 0.272 119.903 119.600 0.051 0.000 2.195 51 M HA -0.207 4.273 4.480 0.000 0.000 0.260 51 M C 2.034 178.504 176.300 0.283 0.000 1.066 51 M CA 2.085 57.492 55.300 0.178 0.000 1.089 51 M CB -0.162 32.509 32.600 0.118 0.000 1.377 51 M HN 0.595 nan 8.290 nan 0.000 0.411 52 R N -1.179 119.419 120.500 0.163 0.000 2.297 52 R HA 0.059 4.399 4.340 0.000 0.000 0.197 52 R C 0.636 177.010 176.300 0.123 0.000 0.943 52 R CA 0.518 56.708 56.100 0.151 0.000 1.038 52 R CB -0.387 29.971 30.300 0.096 0.000 0.957 52 R HN 0.370 nan 8.270 nan 0.000 0.484 53 E N 1.236 121.490 120.200 0.091 0.000 2.479 53 E HA 0.117 4.467 4.350 0.000 0.000 0.193 53 E C 0.414 177.012 176.600 -0.004 0.000 1.049 53 E CA -0.118 56.300 56.400 0.029 0.000 0.870 53 E CB 0.323 30.020 29.700 -0.005 0.000 0.944 53 E HN 0.236 nan 8.360 nan 0.000 0.492 54 I N 2.513 123.110 120.570 0.044 0.000 2.662 54 I HA -0.061 4.109 4.170 0.000 0.000 0.285 54 I C 1.257 177.331 176.117 -0.072 0.000 1.161 54 I CA 0.446 61.702 61.300 -0.073 0.000 1.415 54 I CB 0.361 38.204 38.000 -0.260 0.000 1.385 54 I HN -0.157 nan 8.210 nan 0.000 0.552 55 K N 4.367 124.660 120.400 -0.178 0.000 2.373 55 K HA 0.320 4.641 4.320 0.000 0.000 0.200 55 K C 0.625 177.190 176.600 -0.059 0.000 1.054 55 K CA 0.109 56.310 56.287 -0.144 0.000 1.065 55 K CB 1.449 33.785 32.500 -0.274 0.000 0.886 55 K HN 0.783 nan 8.250 nan 0.000 0.546 56 G N 0.871 109.643 108.800 -0.048 0.000 2.733 56 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 56 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 56 G C -1.534 173.463 174.900 0.161 0.000 1.452 56 G CA -0.685 44.494 45.100 0.131 0.000 0.940 56 G HN -0.008 nan 8.290 nan 0.000 0.547 57 I N 1.559 122.296 120.570 0.278 0.000 2.410 57 I HA 0.543 4.713 4.170 0.000 0.000 0.286 57 I C 0.603 176.851 176.117 0.219 0.000 1.009 57 I CA -0.687 60.731 61.300 0.197 0.000 1.111 57 I CB 2.223 40.238 38.000 0.026 0.000 1.262 57 I HN 0.602 nan 8.210 nan 0.000 0.443 58 G N 5.511 114.465 108.800 0.257 0.000 2.379 58 G HA2 0.688 4.648 3.960 0.000 0.000 0.327 58 G HA3 0.688 4.648 3.960 0.000 0.000 0.327 58 G C -1.051 173.785 174.900 -0.107 0.000 1.145 58 G CA -0.408 44.684 45.100 -0.013 0.000 0.905 58 G HN 0.325 nan 8.290 nan 0.000 0.466 59 V N 0.804 120.556 119.914 -0.270 0.000 2.623 59 V HA 0.738 4.858 4.120 0.000 0.000 0.304 59 V C 0.046 176.053 176.094 -0.146 0.000 1.054 59 V CA -0.945 61.185 62.300 -0.283 0.000 0.882 59 V CB 1.509 32.960 31.823 -0.621 0.000 1.002 59 V HN 1.145 nan 8.190 nan 0.000 0.424 60 A N 2.957 125.724 122.820 -0.089 0.000 2.303 60 A HA 0.884 5.204 4.320 0.000 0.000 0.320 60 A C -0.214 177.368 177.584 -0.003 0.000 1.192 60 A CA -0.470 51.535 52.037 -0.054 0.000 0.821 60 A CB 1.537 20.476 19.000 -0.101 0.000 1.188 60 A HN 0.900 nan 8.150 nan 0.000 0.492 61 S N 1.406 117.141 115.700 0.058 0.000 2.571 61 S HA 0.472 4.943 4.470 0.000 0.000 0.284 61 S C 0.082 174.681 174.600 -0.001 0.000 1.128 61 S CA 0.033 58.271 58.200 0.064 0.000 0.970 61 S CB 1.469 64.795 63.200 0.210 0.000 1.039 61 S HN 1.702 nan 8.310 nan 0.000 0.485 62 V N 2.465 122.364 119.914 -0.025 0.000 3.376 62 V HA 0.516 4.637 4.120 0.000 0.000 0.313 62 V C -0.435 175.633 176.094 -0.043 0.000 1.393 62 V CA -0.171 62.101 62.300 -0.046 0.000 1.125 62 V CB 0.421 32.212 31.823 -0.054 0.000 1.037 62 V HN 0.539 nan 8.190 nan 0.000 0.440 63 V N 0.891 120.788 119.914 -0.029 0.000 2.315 63 V HA 0.379 4.500 4.120 0.000 0.000 0.265 63 V C -1.555 174.519 176.094 -0.034 0.000 1.019 63 V CA -1.115 61.165 62.300 -0.034 0.000 0.824 63 V CB 0.948 32.754 31.823 -0.028 0.000 1.072 63 V HN 0.195 nan 8.190 nan 0.000 0.448 64 P HA -0.210 nan 4.420 nan 0.000 0.217 64 P C 1.990 179.247 177.300 -0.071 0.000 1.151 64 P CA 2.170 65.216 63.100 -0.089 0.000 0.849 64 P CB 0.075 31.716 31.700 -0.098 0.000 0.787 65 T N -3.461 111.061 114.554 -0.054 0.000 2.849 65 T HA -0.194 4.156 4.350 0.000 0.000 0.270 65 T C 1.776 176.470 174.700 -0.009 0.000 1.066 65 T CA 1.032 63.107 62.100 -0.042 0.000 1.130 65 T CB -0.794 68.038 68.868 -0.061 0.000 0.864 65 T HN 0.069 nan 8.240 nan 0.000 0.481 66 Q N 0.953 120.759 119.800 0.010 0.000 2.297 66 Q HA 0.062 4.403 4.340 0.000 0.000 0.204 66 Q C 1.922 178.002 176.000 0.133 0.000 0.962 66 Q CA 0.650 56.492 55.803 0.066 0.000 0.879 66 Q CB -0.383 28.398 28.738 0.073 0.000 0.947 66 Q HN 0.587 nan 8.270 nan 0.000 0.462 67 N N 0.160 118.919 118.700 0.099 0.000 2.166 67 N HA -0.118 4.623 4.740 0.000 0.000 0.186 67 N C 1.849 177.496 175.510 0.228 0.000 1.019 67 N CA 1.902 55.054 53.050 0.171 0.000 0.856 67 N CB -0.566 37.770 38.487 -0.252 0.000 0.993 67 N HN 0.416 nan 8.380 nan 0.000 0.426 68 T N -1.910 112.713 114.554 0.115 0.000 2.867 68 T HA -0.020 4.331 4.350 0.000 0.000 0.268 68 T C 2.037 176.852 174.700 0.192 0.000 1.057 68 T CA 0.835 63.017 62.100 0.136 0.000 1.136 68 T CB -0.662 68.250 68.868 0.073 0.000 0.874 68 T HN -0.079 nan 8.240 nan 0.000 0.466 69 V N 1.638 121.668 119.914 0.192 0.000 2.358 69 V HA -0.075 4.046 4.120 0.000 0.000 0.246 69 V C 2.739 179.016 176.094 0.305 0.000 1.047 69 V CA 1.107 63.537 62.300 0.216 0.000 1.035 69 V CB -0.571 31.353 31.823 0.169 0.000 0.658 69 V HN 0.427 nan 8.190 nan 0.000 0.452 70 I N 0.128 120.897 120.570 0.332 0.000 2.163 70 I HA -0.250 3.921 4.170 0.000 0.000 0.243 70 I C 2.505 178.881 176.117 0.432 0.000 1.085 70 I CA 1.798 63.334 61.300 0.393 0.000 1.347 70 I CB -1.208 36.998 38.000 0.344 0.000 1.044 70 I HN 0.432 nan 8.210 nan 0.000 0.408 71 E N 0.859 121.316 120.200 0.428 0.000 2.058 71 E HA -0.232 4.118 4.350 0.000 0.000 0.194 71 E C 2.407 179.172 176.600 0.275 0.000 0.997 71 E CA 1.507 58.128 56.400 0.369 0.000 0.801 71 E CB 0.013 29.947 29.700 0.390 0.000 0.746 71 E HN 0.320 nan 8.360 nan 0.000 0.450 72 R N -0.743 119.912 120.500 0.258 0.000 2.096 72 R HA -0.128 4.213 4.340 0.000 0.000 0.235 72 R C 2.272 178.713 176.300 0.235 0.000 1.127 72 R CA 1.321 57.538 56.100 0.195 0.000 0.968 72 R CB -0.380 30.022 30.300 0.170 0.000 0.861 72 R HN 0.249 nan 8.270 nan 0.000 0.440 73 F N 1.020 121.102 119.950 0.220 0.000 2.075 73 F HA -0.221 4.307 4.527 0.000 0.000 0.297 73 F C 2.539 178.573 175.800 0.390 0.000 1.113 73 F CA 1.855 60.060 58.000 0.341 0.000 1.218 73 F CB -0.728 38.474 39.000 0.337 0.000 0.984 73 F HN -0.078 nan 8.300 nan 0.000 0.472 74 S N -0.181 115.650 115.700 0.218 0.000 2.359 74 S HA -0.237 4.234 4.470 0.000 0.000 0.224 74 S C 2.049 176.705 174.600 0.094 0.000 1.035 74 S CA 1.644 59.932 58.200 0.146 0.000 1.018 74 S CB -0.541 62.774 63.200 0.191 0.000 0.876 74 S HN 0.615 nan 8.310 nan 0.000 0.448 75 Q N 0.668 120.498 119.800 0.051 0.000 2.083 75 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 75 Q C 2.304 178.159 176.000 -0.242 0.000 0.969 75 Q CA 1.233 57.021 55.803 -0.026 0.000 0.838 75 Q CB -0.386 28.373 28.738 0.035 0.000 0.900 75 Q HN 0.647 nan 8.270 nan 0.000 0.436 76 K N -0.098 120.122 120.400 -0.301 0.000 2.057 76 K HA -0.145 4.175 4.320 0.000 0.000 0.206 76 K C 1.426 177.452 176.600 -0.956 0.000 1.050 76 K CA 1.210 57.140 56.287 -0.595 0.000 0.935 76 K CB 0.047 32.150 32.500 -0.663 0.000 0.715 76 K HN 0.114 nan 8.250 nan 0.000 0.439 77 Y N -1.684 118.202 120.300 -0.690 0.000 2.478 77 Y HA 0.129 4.679 4.550 0.000 0.000 0.261 77 Y C 0.758 175.864 175.900 -1.323 0.000 1.127 77 Y CA 0.203 57.673 58.100 -1.051 0.000 1.288 77 Y CB 0.606 38.345 38.460 -1.202 0.000 1.084 77 Y HN 0.014 nan 8.280 nan 0.000 0.530 78 F N -3.018 116.690 119.950 -0.402 0.000 2.880 78 F HA 0.232 4.759 4.527 0.000 0.000 0.346 78 F C 0.291 176.014 175.800 -0.129 0.000 1.054 78 F CA -0.370 57.504 58.000 -0.211 0.000 1.151 78 F CB 0.112 39.044 39.000 -0.114 0.000 1.066 78 F HN -0.022 nan 8.300 nan 0.000 0.566 79 H N 1.066 120.175 119.070 0.066 0.000 2.820 79 H HA -0.144 4.412 4.556 0.000 0.000 0.295 79 H C 0.026 175.402 175.328 0.081 0.000 1.187 79 H CA 1.129 57.201 56.048 0.040 0.000 1.144 79 H CB -2.237 27.529 29.762 0.008 0.000 1.354 79 H HN 0.431 nan 8.280 nan 0.000 0.395 80 I N -1.912 118.755 120.570 0.161 0.000 2.689 80 I HA 0.597 4.767 4.170 0.000 0.000 0.299 80 I C 0.421 176.611 176.117 0.122 0.000 1.059 80 I CA -0.971 60.414 61.300 0.143 0.000 1.055 80 I CB 2.549 40.633 38.000 0.139 0.000 1.243 80 I HN 0.066 nan 8.210 nan 0.000 0.425 81 S N 4.163 119.933 115.700 0.117 0.000 2.525 81 S HA 0.609 5.079 4.470 0.000 0.000 0.278 81 S C -2.394 172.246 174.600 0.067 0.000 1.234 81 S CA -1.190 57.082 58.200 0.121 0.000 1.058 81 S CB 0.782 64.068 63.200 0.144 0.000 0.983 81 S HN 0.606 nan 8.310 nan 0.000 0.495 82 P HA 0.238 nan 4.420 nan 0.000 0.269 82 P C -0.623 176.487 177.300 -0.317 0.000 1.215 82 P CA -0.313 62.634 63.100 -0.256 0.000 0.780 82 P CB 0.323 31.648 31.700 -0.626 0.000 0.898 83 I N 1.333 121.716 120.570 -0.312 0.000 2.331 83 I HA 0.231 4.401 4.170 0.000 0.000 0.292 83 I C -0.106 175.820 176.117 -0.318 0.000 0.998 83 I CA -0.537 60.637 61.300 -0.210 0.000 1.267 83 I CB 0.557 38.431 38.000 -0.210 0.000 1.386 83 I HN 0.258 nan 8.210 nan 0.000 0.476 84 W N 5.682 126.999 121.300 0.028 0.000 2.335 84 W HA 0.438 5.098 4.660 0.000 0.000 0.307 84 W C -0.174 176.233 176.519 -0.185 0.000 1.117 84 W CA -0.677 56.636 57.345 -0.052 0.000 1.228 84 W CB 0.953 30.386 29.460 -0.045 0.000 1.240 84 W HN 0.127 nan 8.180 nan 0.000 0.468 85 V N 4.574 124.367 119.914 -0.202 0.000 2.655 85 V HA 0.146 4.267 4.120 0.000 0.000 0.300 85 V C 0.338 176.071 176.094 -0.603 0.000 1.044 85 V CA -0.198 61.617 62.300 -0.807 0.000 1.095 85 V CB 0.608 32.080 31.823 -0.585 0.000 0.952 85 V HN 0.538 nan 8.190 nan 0.000 0.485 86 K N 2.911 122.792 120.400 -0.864 0.000 2.578 86 K HA 0.629 4.949 4.320 0.000 0.000 0.269 86 K C -0.987 175.362 176.600 -0.418 0.000 0.941 86 K CA -0.638 55.390 56.287 -0.432 0.000 0.847 86 K CB 1.879 34.285 32.500 -0.156 0.000 1.397 86 K HN 0.733 nan 8.250 nan 0.000 0.422 87 A N 3.944 126.456 122.820 -0.514 0.000 2.395 87 A HA 0.334 4.655 4.320 0.000 0.000 0.286 87 A C -0.585 176.833 177.584 -0.276 0.000 1.193 87 A CA 0.038 51.591 52.037 -0.807 0.000 0.852 87 A CB -0.301 17.864 19.000 -1.391 0.000 1.118 87 A HN 0.696 nan 8.150 nan 0.000 0.524 88 K N 2.084 122.565 120.400 0.134 0.000 2.439 88 K HA 0.422 4.742 4.320 0.000 0.000 0.260 88 K C -0.643 176.201 176.600 0.406 0.000 1.032 88 K CA -1.026 55.415 56.287 0.257 0.000 0.882 88 K CB 0.959 33.595 32.500 0.225 0.000 1.420 88 K HN 0.515 nan 8.250 nan 0.000 0.455 89 N N -0.657 118.192 118.700 0.248 0.000 2.407 89 N HA 0.312 5.053 4.740 0.000 0.000 0.250 89 N C -0.049 175.545 175.510 0.141 0.000 1.236 89 N CA 1.077 54.235 53.050 0.180 0.000 0.879 89 N CB 0.663 39.213 38.487 0.106 0.000 1.088 89 N HN 0.779 nan 8.380 nan 0.000 0.450 90 G N -0.486 108.366 108.800 0.085 0.000 2.534 90 G HA2 -0.145 3.816 3.960 0.000 0.000 0.142 90 G HA3 -0.145 3.816 3.960 0.000 0.000 0.142 90 G C 0.746 175.643 174.900 -0.006 0.000 1.178 90 G CA -0.114 45.011 45.100 0.042 0.000 1.037 90 G HN 0.720 nan 8.290 nan 0.000 0.474 91 C N 0.096 119.387 119.300 -0.016 0.000 2.446 91 C HA 0.477 4.938 4.460 0.000 0.000 0.279 91 C C 1.140 176.054 174.990 -0.127 0.000 1.366 91 C CA 0.592 59.578 59.018 -0.053 0.000 1.763 91 C CB -1.324 26.393 27.740 -0.039 0.000 1.929 91 C HN 0.606 nan 8.230 nan 0.000 0.509 92 V N 2.311 122.094 119.914 -0.218 0.000 2.370 92 V HA 0.291 4.411 4.120 0.000 0.000 0.279 92 V C 0.042 175.740 176.094 -0.660 0.000 1.029 92 V CA -0.367 61.604 62.300 -0.548 0.000 0.870 92 V CB 1.098 32.286 31.823 -1.058 0.000 0.984 92 V HN 0.434 nan 8.190 nan 0.000 0.451 93 K N 4.505 124.627 120.400 -0.462 0.000 2.312 93 K HA 0.198 4.519 4.320 0.000 0.000 0.287 93 K C -1.095 175.293 176.600 -0.354 0.000 1.062 93 K CA -0.388 55.718 56.287 -0.301 0.000 0.934 93 K CB 0.474 32.902 32.500 -0.119 0.000 1.027 93 K HN 0.674 nan 8.250 nan 0.000 0.478 94 W N 4.826 126.191 121.300 0.109 0.000 2.226 94 W HA 0.190 4.850 4.660 0.001 0.000 0.379 94 W C 0.456 177.055 176.519 0.134 0.000 0.923 94 W CA -0.676 56.767 57.345 0.164 0.000 1.524 94 W CB 0.218 29.747 29.460 0.115 0.000 1.552 94 W HN 0.579 nan 8.180 nan 0.000 0.337 95 N N 3.345 122.191 118.700 0.244 0.000 3.091 95 N HA 0.131 4.871 4.740 0.000 0.000 0.301 95 N C -0.581 174.988 175.510 0.098 0.000 1.325 95 N CA -0.100 53.021 53.050 0.119 0.000 1.143 95 N CB 0.064 38.571 38.487 0.034 0.000 1.450 95 N HN 0.216 nan 8.380 nan 0.000 0.542 96 V N -2.408 117.606 119.914 0.167 0.000 3.074 96 V HA 0.374 4.494 4.120 0.000 0.000 0.314 96 V C 1.164 177.319 176.094 0.101 0.000 1.117 96 V CA -0.997 61.374 62.300 0.119 0.000 1.014 96 V CB 1.824 33.754 31.823 0.179 0.000 1.057 96 V HN 0.003 nan 8.190 nan 0.000 0.438 97 K N 0.474 120.914 120.400 0.066 0.000 2.032 97 K HA -0.087 4.234 4.320 0.000 0.000 0.209 97 K C 0.498 177.127 176.600 0.048 0.000 1.048 97 K CA 2.122 58.439 56.287 0.049 0.000 0.927 97 K CB -0.082 32.437 32.500 0.031 0.000 0.712 97 K HN 0.743 nan 8.250 nan 0.000 0.441 98 N N -0.496 118.232 118.700 0.048 0.000 2.648 98 N HA 0.166 4.907 4.740 0.000 0.000 0.261 98 N C -2.521 172.998 175.510 0.014 0.000 1.138 98 N CA -1.916 51.150 53.050 0.026 0.000 0.804 98 N CB 1.496 39.986 38.487 0.005 0.000 1.237 98 N HN -0.249 nan 8.380 nan 0.000 0.532 99 P HA -0.138 nan 4.420 nan 0.000 0.217 99 P C 1.238 178.428 177.300 -0.183 0.000 1.148 99 P CA 1.199 64.265 63.100 -0.058 0.000 0.828 99 P CB 0.285 31.975 31.700 -0.017 0.000 0.783 100 S N -0.904 114.721 115.700 -0.125 0.000 2.474 100 S HA -0.112 4.358 4.470 0.000 0.000 0.235 100 S C 1.748 176.268 174.600 -0.132 0.000 0.997 100 S CA 0.849 58.964 58.200 -0.142 0.000 0.949 100 S CB -0.871 62.272 63.200 -0.095 0.000 0.766 100 S HN 0.232 nan 8.310 nan 0.000 0.517 101 E N 0.757 120.898 120.200 -0.099 0.000 2.371 101 E HA 0.106 4.456 4.350 0.000 0.000 0.194 101 E C -0.275 176.269 176.600 -0.094 0.000 1.012 101 E CA 0.043 56.395 56.400 -0.080 0.000 0.860 101 E CB 0.200 29.874 29.700 -0.042 0.000 0.811 101 E HN 0.369 nan 8.360 nan 0.000 0.502 102 V N 2.145 121.981 119.914 -0.130 0.000 2.529 102 V HA 0.039 4.159 4.120 0.000 0.000 0.292 102 V C 0.997 176.971 176.094 -0.200 0.000 1.028 102 V CA 0.028 62.235 62.300 -0.155 0.000 1.074 102 V CB 0.499 32.169 31.823 -0.256 0.000 0.958 102 V HN 0.155 nan 8.190 nan 0.000 0.481 103 G N 3.833 112.547 108.800 -0.144 0.000 2.224 103 G HA2 0.227 4.188 3.960 0.000 0.000 0.239 103 G HA3 0.227 4.188 3.960 0.000 0.000 0.239 103 G C 1.070 175.856 174.900 -0.190 0.000 1.240 103 G CA 0.139 45.155 45.100 -0.140 0.000 0.896 103 G HN 1.186 nan 8.290 nan 0.000 0.496 104 A N 2.208 124.920 122.820 -0.180 0.000 2.125 104 A HA -0.070 4.250 4.320 0.000 0.000 0.219 104 A C 2.080 179.559 177.584 -0.176 0.000 1.156 104 A CA 1.884 53.794 52.037 -0.212 0.000 0.671 104 A CB -0.153 18.746 19.000 -0.169 0.000 0.794 104 A HN 0.730 nan 8.150 nan 0.000 0.459 105 D N 0.019 120.342 120.400 -0.128 0.000 2.183 105 D HA -0.164 4.476 4.640 0.000 0.000 0.203 105 D C 1.845 178.089 176.300 -0.094 0.000 0.969 105 D CA 1.086 55.027 54.000 -0.098 0.000 0.842 105 D CB -0.570 40.183 40.800 -0.077 0.000 0.957 105 D HN 0.522 nan 8.370 nan 0.000 0.484 106 R N 0.618 121.048 120.500 -0.117 0.000 2.090 106 R HA 0.038 4.378 4.340 0.000 0.000 0.228 106 R C 2.583 178.796 176.300 -0.145 0.000 1.110 106 R CA 0.716 56.746 56.100 -0.117 0.000 0.973 106 R CB -0.434 29.791 30.300 -0.126 0.000 0.869 106 R HN 0.070 nan 8.270 nan 0.000 0.440 107 V N 1.551 121.324 119.914 -0.235 0.000 2.255 107 V HA -0.291 3.830 4.120 0.000 0.000 0.247 107 V C 2.543 178.642 176.094 0.008 0.000 1.051 107 V CA 2.122 64.284 62.300 -0.231 0.000 1.018 107 V CB -0.841 30.683 31.823 -0.498 0.000 0.641 107 V HN 0.423 nan 8.190 nan 0.000 0.445 108 A N 0.359 123.144 122.820 -0.059 0.000 1.883 108 A HA -0.278 4.042 4.320 0.000 0.000 0.217 108 A C 2.066 179.701 177.584 0.085 0.000 1.186 108 A CA 2.266 54.313 52.037 0.017 0.000 0.624 108 A CB -0.793 18.187 19.000 -0.033 0.000 0.822 108 A HN 0.604 nan 8.150 nan 0.000 0.444 109 N N 0.080 118.811 118.700 0.051 0.000 2.069 109 N HA -0.134 4.606 4.740 0.000 0.000 0.191 109 N C 1.702 177.305 175.510 0.154 0.000 1.031 109 N CA 1.721 54.821 53.050 0.082 0.000 0.852 109 N CB -0.660 37.843 38.487 0.027 0.000 1.018 109 N HN 0.283 nan 8.380 nan 0.000 0.423 110 V N 0.617 120.616 119.914 0.142 0.000 2.358 110 V HA -0.129 3.991 4.120 0.000 0.000 0.246 110 V C 2.442 178.658 176.094 0.202 0.000 1.047 110 V CA 0.979 63.381 62.300 0.171 0.000 1.035 110 V CB -0.476 31.429 31.823 0.135 0.000 0.658 110 V HN 0.051 nan 8.190 nan 0.000 0.452 111 V N 0.493 120.542 119.914 0.225 0.000 2.287 111 V HA -0.290 3.830 4.120 0.000 0.000 0.248 111 V C 2.736 178.921 176.094 0.152 0.000 1.053 111 V CA 2.219 64.641 62.300 0.203 0.000 1.027 111 V CB -1.137 30.858 31.823 0.287 0.000 0.646 111 V HN 0.564 nan 8.190 nan 0.000 0.447 112 A N -0.888 122.054 122.820 0.203 0.000 1.933 112 A HA -0.231 4.089 4.320 0.000 0.000 0.218 112 A C 2.110 179.798 177.584 0.173 0.000 1.175 112 A CA 1.988 54.146 52.037 0.201 0.000 0.628 112 A CB -0.684 18.470 19.000 0.257 0.000 0.814 112 A HN 0.537 nan 8.150 nan 0.000 0.444 113 F N 0.478 120.509 119.950 0.136 0.000 2.113 113 F HA -0.132 4.396 4.527 0.000 0.000 0.297 113 F C 2.245 178.109 175.800 0.107 0.000 1.103 113 F CA 1.957 60.077 58.000 0.200 0.000 1.248 113 F CB -0.158 38.924 39.000 0.135 0.000 0.999 113 F HN 0.027 nan 8.300 nan 0.000 0.475 114 V N 0.179 120.203 119.914 0.182 0.000 2.407 114 V HA -0.270 3.850 4.120 0.000 0.000 0.248 114 V C 2.325 178.355 176.094 -0.106 0.000 1.055 114 V CA 2.088 64.416 62.300 0.047 0.000 1.049 114 V CB -0.629 31.226 31.823 0.054 0.000 0.662 114 V HN 0.178 nan 8.190 nan 0.000 0.455 115 K N 0.084 120.389 120.400 -0.158 0.000 2.103 115 K HA -0.074 4.246 4.320 0.000 0.000 0.204 115 K C 1.991 178.391 176.600 -0.332 0.000 1.052 115 K CA 1.441 57.553 56.287 -0.292 0.000 0.945 115 K CB -0.035 32.126 32.500 -0.565 0.000 0.722 115 K HN 0.566 nan 8.250 nan 0.000 0.443 116 E N -2.336 117.639 120.200 -0.375 0.000 2.372 116 E HA 0.044 4.395 4.350 0.000 0.000 0.201 116 E C 1.121 177.290 176.600 -0.719 0.000 0.938 116 E CA 0.356 56.437 56.400 -0.532 0.000 0.944 116 E CB 0.338 29.662 29.700 -0.627 0.000 0.937 116 E HN 0.294 nan 8.360 nan 0.000 0.495 117 Y N -0.143 119.878 120.300 -0.464 0.000 2.581 117 Y HA 0.332 4.882 4.550 0.000 0.000 0.271 117 Y C 1.087 176.622 175.900 -0.609 0.000 1.100 117 Y CA 0.247 57.968 58.100 -0.632 0.000 1.281 117 Y CB 1.717 39.573 38.460 -1.007 0.000 1.237 117 Y HN 0.047 nan 8.280 nan 0.000 0.514 118 G N -0.080 108.426 108.800 -0.489 0.000 2.362 118 G HA2 0.013 3.973 3.960 0.000 0.000 0.288 118 G HA3 0.013 3.973 3.960 0.000 0.000 0.288 118 G C -0.575 174.336 174.900 0.017 0.000 1.305 118 G CA -0.801 44.193 45.100 -0.176 0.000 0.910 118 G HN -0.067 nan 8.290 nan 0.000 0.518 119 K N -0.058 120.401 120.400 0.098 0.000 2.393 119 K HA 0.168 4.488 4.320 0.000 0.000 0.193 119 K C 0.073 176.784 176.600 0.185 0.000 1.026 119 K CA 0.225 56.587 56.287 0.125 0.000 1.064 119 K CB 0.142 32.673 32.500 0.051 0.000 0.833 119 K HN 0.306 nan 8.250 nan 0.000 0.521 120 N N 0.645 119.514 118.700 0.281 0.000 2.461 120 N HA 0.347 5.087 4.740 0.000 0.000 0.284 120 N C -0.728 174.936 175.510 0.257 0.000 1.049 120 N CA -0.201 52.964 53.050 0.192 0.000 0.889 120 N CB 2.242 40.800 38.487 0.117 0.000 1.365 120 N HN 0.132 nan 8.380 nan 0.000 0.499 121 G N 0.806 109.564 108.800 -0.070 0.000 2.489 121 G HA2 0.478 4.439 3.960 0.000 0.000 0.291 121 G HA3 0.478 4.439 3.960 0.000 0.000 0.291 121 G C -1.637 172.997 174.900 -0.443 0.000 1.487 121 G CA -0.626 44.247 45.100 -0.377 0.000 0.795 121 G HN 0.353 nan 8.290 nan 0.000 0.513 122 I N 0.778 121.132 120.570 -0.360 0.000 2.389 122 I HA 0.432 4.603 4.170 0.000 0.000 0.288 122 I C -0.476 175.480 176.117 -0.269 0.000 0.999 122 I CA -0.656 60.489 61.300 -0.260 0.000 1.129 122 I CB 1.891 39.810 38.000 -0.135 0.000 1.288 122 I HN 0.218 nan 8.210 nan 0.000 0.444 123 I N 7.195 127.622 120.570 -0.239 0.000 2.354 123 I HA 0.412 4.583 4.170 0.000 0.000 0.292 123 I C -0.403 175.654 176.117 -0.100 0.000 0.989 123 I CA -0.364 60.830 61.300 -0.177 0.000 1.188 123 I CB 1.377 39.283 38.000 -0.158 0.000 1.342 123 I HN 0.383 nan 8.210 nan 0.000 0.457 124 I N 5.538 126.054 120.570 -0.089 0.000 2.382 124 I HA 0.264 4.434 4.170 0.000 0.000 0.285 124 I C -0.682 175.386 176.117 -0.082 0.000 1.007 124 I CA -0.323 60.933 61.300 -0.072 0.000 1.142 124 I CB 1.341 39.308 38.000 -0.056 0.000 1.289 124 I HN 0.477 nan 8.210 nan 0.000 0.453 125 D N 8.517 128.874 120.400 -0.072 0.000 2.414 125 D HA 0.387 5.028 4.640 0.000 0.000 0.232 125 D C -0.719 175.540 176.300 -0.069 0.000 1.070 125 D CA -0.390 53.565 54.000 -0.073 0.000 0.839 125 D CB 1.129 41.891 40.800 -0.063 0.000 1.079 125 D HN 0.361 nan 8.370 nan 0.000 0.521 126 M N 3.263 122.829 119.600 -0.056 0.000 2.069 126 M HA 0.477 4.957 4.480 0.000 0.000 0.349 126 M C 0.630 176.928 176.300 -0.005 0.000 1.194 126 M CA -0.501 54.770 55.300 -0.048 0.000 1.081 126 M CB 1.683 34.292 32.600 0.016 0.000 1.500 126 M HN 0.375 nan 8.290 nan 0.000 0.438 127 G N 1.150 109.939 108.800 -0.019 0.000 3.253 127 G HA2 0.268 4.228 3.960 0.000 0.000 0.175 127 G HA3 0.268 4.228 3.960 0.000 0.000 0.175 127 G C 0.479 175.392 174.900 0.022 0.000 1.098 127 G CA -0.161 44.950 45.100 0.018 0.000 0.790 127 G HN 0.433 nan 8.290 nan 0.000 0.648 128 T N 1.285 115.849 114.554 0.017 0.000 2.635 128 T HA 0.142 4.492 4.350 0.000 0.000 0.267 128 T C 1.259 175.961 174.700 0.004 0.000 1.040 128 T CA 1.719 63.831 62.100 0.021 0.000 1.156 128 T CB -0.437 68.426 68.868 -0.009 0.000 0.863 128 T HN 0.803 nan 8.240 nan 0.000 0.430 129 A N 0.706 123.511 122.820 -0.024 0.000 2.281 129 A HA 0.627 4.947 4.320 0.000 0.000 0.329 129 A C -0.067 177.472 177.584 -0.075 0.000 1.122 129 A CA -0.583 51.426 52.037 -0.047 0.000 0.850 129 A CB 0.938 19.914 19.000 -0.039 0.000 1.207 129 A HN 0.214 nan 8.150 nan 0.000 0.495 130 T N 1.711 116.202 114.554 -0.106 0.000 2.770 130 T HA 0.572 4.922 4.350 0.000 0.000 0.283 130 T C 0.060 174.711 174.700 -0.082 0.000 0.988 130 T CA -0.110 61.917 62.100 -0.123 0.000 0.957 130 T CB 0.863 69.603 68.868 -0.212 0.000 0.930 130 T HN 0.896 nan 8.240 nan 0.000 0.443 131 T N 0.164 114.680 114.554 -0.062 0.000 2.895 131 T HA 0.727 5.078 4.350 0.000 0.000 0.283 131 T C -0.324 174.355 174.700 -0.035 0.000 1.014 131 T CA -0.763 61.315 62.100 -0.037 0.000 1.037 131 T CB 1.148 70.004 68.868 -0.020 0.000 1.006 131 T HN 0.258 nan 8.240 nan 0.000 0.468 132 V N 2.709 122.611 119.914 -0.020 0.000 2.417 132 V HA 0.507 4.627 4.120 0.000 0.000 0.291 132 V C -0.732 175.366 176.094 0.008 0.000 1.024 132 V CA -0.756 61.531 62.300 -0.023 0.000 0.861 132 V CB 1.535 33.340 31.823 -0.030 0.000 0.985 132 V HN 0.950 nan 8.190 nan 0.000 0.436 133 D N 3.624 124.027 120.400 0.006 0.000 2.649 133 D HA 0.493 5.133 4.640 0.000 0.000 0.249 133 D C -1.029 175.257 176.300 -0.023 0.000 1.112 133 D CA -0.358 53.702 54.000 0.100 0.000 0.850 133 D CB 2.870 43.794 40.800 0.207 0.000 1.399 133 D HN 0.377 nan 8.370 nan 0.000 0.503 134 L N 2.876 124.041 121.223 -0.096 0.000 2.287 134 L HA 0.426 4.766 4.340 0.000 0.000 0.287 134 L C -1.262 175.486 176.870 -0.204 0.000 1.022 134 L CA -0.609 54.094 54.840 -0.228 0.000 0.814 134 L CB 1.505 43.359 42.059 -0.341 0.000 1.217 134 L HN 0.116 nan 8.230 nan 0.000 0.420 135 V N 5.465 125.265 119.914 -0.191 0.000 2.409 135 V HA 0.603 4.723 4.120 0.000 0.000 0.291 135 V C -0.400 175.607 176.094 -0.146 0.000 1.020 135 V CA -0.733 61.494 62.300 -0.123 0.000 0.848 135 V CB 1.474 33.268 31.823 -0.049 0.000 0.990 135 V HN 0.478 nan 8.190 nan 0.000 0.430 136 V N 4.106 123.933 119.914 -0.144 0.000 2.443 136 V HA 0.481 4.601 4.120 0.000 0.000 0.293 136 V C 0.561 176.637 176.094 -0.031 0.000 1.021 136 V CA -0.637 61.603 62.300 -0.100 0.000 0.848 136 V CB 1.282 33.007 31.823 -0.164 0.000 0.998 136 V HN 1.010 nan 8.190 nan 0.000 0.424 137 N N 4.005 122.709 118.700 0.007 0.000 2.727 137 N HA -0.206 4.534 4.740 0.000 0.000 0.249 137 N C 1.053 176.557 175.510 -0.009 0.000 1.048 137 N CA 1.821 54.878 53.050 0.012 0.000 0.714 137 N CB -0.978 37.519 38.487 0.016 0.000 0.959 137 N HN 1.697 nan 8.380 nan 0.000 0.544 138 G N -1.928 106.867 108.800 -0.008 0.000 2.155 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 138 G C -0.016 174.820 174.900 -0.106 0.000 0.983 138 G CA 0.755 45.830 45.100 -0.043 0.000 0.676 138 G HN 1.267 nan 8.290 nan 0.000 0.528 139 S N -0.465 115.182 115.700 -0.089 0.000 2.456 139 S HA 0.575 5.046 4.470 0.000 0.000 0.316 139 S C -0.185 174.362 174.600 -0.087 0.000 1.089 139 S CA -0.735 57.400 58.200 -0.110 0.000 1.101 139 S CB 0.671 63.831 63.200 -0.066 0.000 0.995 139 S HN 0.878 nan 8.310 nan 0.000 0.468 140 Y N 4.450 124.605 120.300 -0.241 0.000 2.496 140 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 140 Y C 1.071 176.949 175.900 -0.037 0.000 1.080 140 Y CA 0.060 58.084 58.100 -0.126 0.000 1.355 140 Y CB 0.673 39.112 38.460 -0.035 0.000 1.193 140 Y HN 0.718 nan 8.280 nan 0.000 0.523 141 E N 4.217 124.074 120.200 -0.572 0.000 2.460 141 E HA 0.262 4.613 4.350 0.000 0.000 0.200 141 E C 1.001 177.257 176.600 -0.572 0.000 1.011 141 E CA 0.714 56.847 56.400 -0.445 0.000 0.912 141 E CB 0.346 29.831 29.700 -0.358 0.000 0.953 141 E HN 0.997 nan 8.360 nan 0.000 0.494 142 G N -0.419 107.688 108.800 -1.155 0.000 2.396 142 G HA2 0.176 4.136 3.960 0.000 0.000 0.254 142 G HA3 0.176 4.136 3.960 0.000 0.000 0.254 142 G C 0.125 174.794 174.900 -0.385 0.000 1.248 142 G CA -0.252 44.414 45.100 -0.723 0.000 1.033 142 G HN 0.511 nan 8.290 nan 0.000 0.502 143 G N -1.693 107.031 108.800 -0.127 0.000 2.512 143 G HA2 0.877 4.837 3.960 0.000 0.000 0.186 143 G HA3 0.877 4.837 3.960 0.000 0.000 0.186 143 G C -0.629 174.261 174.900 -0.018 0.000 1.189 143 G CA 1.289 46.358 45.100 -0.052 0.000 0.994 143 G HN 2.513 nan 8.290 nan 0.000 0.506 144 A N -0.803 122.014 122.820 -0.004 0.000 2.498 144 A HA 0.843 5.163 4.320 0.000 0.000 0.298 144 A C -1.326 176.253 177.584 -0.007 0.000 1.075 144 A CA -0.525 51.508 52.037 -0.007 0.000 0.714 144 A CB 1.354 20.346 19.000 -0.013 0.000 1.299 144 A HN 0.820 nan 8.150 nan 0.000 0.407 145 I N 1.980 122.543 120.570 -0.011 0.000 2.465 145 I HA 0.531 4.701 4.170 0.000 0.000 0.291 145 I C -0.625 175.474 176.117 -0.030 0.000 1.014 145 I CA -0.483 60.804 61.300 -0.021 0.000 1.093 145 I CB 1.649 39.639 38.000 -0.016 0.000 1.267 145 I HN 0.660 nan 8.210 nan 0.000 0.431 146 L N 4.352 125.546 121.223 -0.048 0.000 2.327 146 L HA 0.792 5.132 4.340 0.000 0.000 0.258 146 L C -2.812 174.016 176.870 -0.069 0.000 1.024 146 L CA -2.473 52.334 54.840 -0.055 0.000 0.825 146 L CB 1.122 43.142 42.059 -0.064 0.000 1.386 146 L HN 0.185 nan 8.230 nan 0.000 0.417 147 P HA 0.143 nan 4.420 nan 0.000 0.268 147 P C 0.038 177.274 177.300 -0.108 0.000 1.205 147 P CA 0.072 63.139 63.100 -0.053 0.000 0.771 147 P CB 0.682 32.367 31.700 -0.026 0.000 0.858 148 G N 1.174 109.923 108.800 -0.085 0.000 2.634 148 G HA2 0.099 4.059 3.960 0.000 0.000 0.255 148 G HA3 0.099 4.059 3.960 0.000 0.000 0.255 148 G C 0.492 175.348 174.900 -0.073 0.000 1.205 148 G CA -0.505 44.511 45.100 -0.140 0.000 0.884 148 G HN 0.365 nan 8.290 nan 0.000 0.549 149 F N -0.303 119.694 119.950 0.078 0.000 2.065 149 F HA -0.136 4.391 4.527 0.000 0.000 0.298 149 F C 2.232 178.096 175.800 0.106 0.000 1.112 149 F CA 1.883 59.931 58.000 0.080 0.000 1.212 149 F CB -0.361 38.690 39.000 0.085 0.000 0.975 149 F HN 0.458 nan 8.300 nan 0.000 0.476 150 F N 0.494 120.587 119.950 0.238 0.000 2.134 150 F HA -0.244 4.284 4.527 0.000 0.000 0.299 150 F C 2.524 178.413 175.800 0.149 0.000 1.097 150 F CA 1.578 59.675 58.000 0.162 0.000 1.264 150 F CB -0.458 38.611 39.000 0.116 0.000 1.001 150 F HN -0.062 nan 8.300 nan 0.000 0.479 151 M N -0.341 119.331 119.600 0.119 0.000 2.144 151 M HA -0.292 4.189 4.480 0.000 0.000 0.260 151 M C 2.078 178.375 176.300 -0.005 0.000 1.067 151 M CA 1.933 57.259 55.300 0.043 0.000 1.095 151 M CB -0.199 32.445 32.600 0.072 0.000 1.365 151 M HN 0.338 nan 8.290 nan 0.000 0.406 152 M N -0.412 119.191 119.600 0.006 0.000 2.077 152 M HA -0.165 4.315 4.480 0.000 0.000 0.261 152 M C 2.138 178.428 176.300 -0.018 0.000 1.070 152 M CA 1.938 57.245 55.300 0.011 0.000 1.125 152 M CB -0.429 32.200 32.600 0.047 0.000 1.339 152 M HN 0.450 nan 8.290 nan 0.000 0.409 153 V N -2.665 117.217 119.914 -0.053 0.000 2.515 153 V HA -0.253 3.868 4.120 0.000 0.000 0.250 153 V C 2.290 178.314 176.094 -0.117 0.000 1.058 153 V CA 2.003 64.259 62.300 -0.074 0.000 1.064 153 V CB -1.334 30.451 31.823 -0.064 0.000 0.675 153 V HN 0.535 nan 8.190 nan 0.000 0.461 154 H N 1.831 120.674 119.070 -0.379 0.000 2.363 154 H HA -0.110 4.446 4.556 0.000 0.000 0.301 154 H C 2.532 177.832 175.328 -0.046 0.000 1.074 154 H CA 2.106 57.993 56.048 -0.269 0.000 1.354 154 H CB -0.008 29.433 29.762 -0.536 0.000 1.397 154 H HN 0.685 nan 8.280 nan 0.000 0.516 155 S N 0.306 115.981 115.700 -0.043 0.000 2.399 155 S HA -0.098 4.372 4.470 0.000 0.000 0.231 155 S C 2.371 176.923 174.600 -0.081 0.000 1.022 155 S CA 0.987 59.153 58.200 -0.056 0.000 0.983 155 S CB -0.654 62.548 63.200 0.002 0.000 0.803 155 S HN 0.380 nan 8.310 nan 0.000 0.480 156 L N -0.502 120.696 121.223 -0.042 0.000 2.131 156 L HA 0.129 4.470 4.340 0.000 0.000 0.206 156 L C 2.459 179.333 176.870 0.007 0.000 1.087 156 L CA 1.255 56.088 54.840 -0.012 0.000 0.767 156 L CB -0.523 41.547 42.059 0.017 0.000 0.917 156 L HN 0.341 nan 8.230 nan 0.000 0.441 157 F N 0.979 120.834 119.950 -0.158 0.000 2.075 157 F HA -0.210 4.317 4.527 0.000 0.000 0.297 157 F C 2.619 178.309 175.800 -0.183 0.000 1.113 157 F CA 1.545 59.449 58.000 -0.159 0.000 1.218 157 F CB -0.243 38.649 39.000 -0.180 0.000 0.984 157 F HN -0.183 nan 8.300 nan 0.000 0.472 158 R N 0.224 120.376 120.500 -0.580 0.000 2.115 158 R HA 0.102 4.442 4.340 0.000 0.000 0.226 158 R C 2.212 178.305 176.300 -0.344 0.000 1.100 158 R CA 1.187 56.909 56.100 -0.630 0.000 0.980 158 R CB -1.050 28.915 30.300 -0.558 0.000 0.875 158 R HN 0.435 nan 8.270 nan 0.000 0.445 159 G N -1.319 107.348 108.800 -0.222 0.000 3.042 159 G HA2 0.015 3.976 3.960 0.000 0.000 0.212 159 G HA3 0.015 3.976 3.960 0.000 0.000 0.212 159 G C -0.041 174.798 174.900 -0.102 0.000 1.166 159 G CA 0.610 45.631 45.100 -0.131 0.000 0.767 159 G HN 0.407 nan 8.290 nan 0.000 0.546 160 T N -4.405 110.080 114.554 -0.115 0.000 2.901 160 T HA 0.671 5.021 4.350 0.000 0.000 0.293 160 T C 1.121 175.769 174.700 -0.087 0.000 1.084 160 T CA 0.174 62.230 62.100 -0.074 0.000 1.008 160 T CB 1.925 70.772 68.868 -0.035 0.000 1.170 160 T HN 0.084 nan 8.240 nan 0.000 0.509 161 A N 0.795 123.584 122.820 -0.053 0.000 1.898 161 A HA 0.186 4.507 4.320 0.000 0.000 0.214 161 A C 2.063 179.639 177.584 -0.013 0.000 1.183 161 A CA 0.721 52.732 52.037 -0.043 0.000 0.622 161 A CB -0.490 18.492 19.000 -0.028 0.000 0.824 161 A HN 0.844 nan 8.150 nan 0.000 0.444 162 K N -0.814 119.588 120.400 0.003 0.000 2.352 162 K HA 0.316 4.637 4.320 0.000 0.000 0.194 162 K C -0.340 176.291 176.600 0.051 0.000 1.038 162 K CA -0.154 56.148 56.287 0.025 0.000 1.023 162 K CB 0.154 32.664 32.500 0.016 0.000 0.840 162 K HN 0.349 nan 8.250 nan 0.000 0.519 163 L N 3.810 125.071 121.223 0.063 0.000 2.331 163 L HA 0.238 4.578 4.340 0.000 0.000 0.278 163 L C -1.998 174.993 176.870 0.203 0.000 1.106 163 L CA -2.051 52.846 54.840 0.096 0.000 0.824 163 L CB 0.306 42.410 42.059 0.075 0.000 1.142 163 L HN -0.057 nan 8.230 nan 0.000 0.443 164 P HA 0.115 nan 4.420 nan 0.000 0.277 164 P C -0.906 176.369 177.300 -0.042 0.000 1.271 164 P CA -0.718 62.432 63.100 0.085 0.000 0.795 164 P CB 1.145 32.842 31.700 -0.005 0.000 1.101 165 L N 0.993 121.931 121.223 -0.474 0.000 2.278 165 L HA 0.240 4.580 4.340 0.000 0.000 0.287 165 L C -0.606 176.155 176.870 -0.182 0.000 1.072 165 L CA -0.274 54.295 54.840 -0.451 0.000 0.819 165 L CB 0.162 41.737 42.059 -0.806 0.000 1.176 165 L HN 0.010 nan 8.230 nan 0.000 0.435 166 V N 4.668 124.537 119.914 -0.075 0.000 2.472 166 V HA 0.296 4.416 4.120 0.000 0.000 0.290 166 V C 0.147 176.256 176.094 0.024 0.000 1.037 166 V CA -0.825 61.465 62.300 -0.016 0.000 0.908 166 V CB 1.619 33.448 31.823 0.011 0.000 0.985 166 V HN 0.801 nan 8.190 nan 0.000 0.454 167 E N 3.251 123.470 120.200 0.031 0.000 2.415 167 E HA 0.110 4.460 4.350 0.000 0.000 0.263 167 E C -0.579 176.047 176.600 0.043 0.000 0.995 167 E CA -0.177 56.254 56.400 0.051 0.000 0.915 167 E CB 0.984 30.701 29.700 0.028 0.000 0.951 167 E HN 0.459 nan 8.360 nan 0.000 0.449 168 V N 6.404 126.354 119.914 0.059 0.000 2.390 168 V HA 0.141 4.261 4.120 0.000 0.000 0.260 168 V C 0.231 176.274 176.094 -0.086 0.000 1.043 168 V CA 0.400 62.697 62.300 -0.004 0.000 1.047 168 V CB -0.429 31.413 31.823 0.033 0.000 1.066 168 V HN 0.608 nan 8.190 nan 0.000 0.481 169 K N 6.591 126.928 120.400 -0.105 0.000 2.561 169 K HA 0.460 4.780 4.320 0.000 0.000 0.254 169 K C -3.084 173.434 176.600 -0.137 0.000 0.942 169 K CA -1.759 54.461 56.287 -0.112 0.000 0.818 169 K CB 2.863 35.334 32.500 -0.048 0.000 1.306 169 K HN 0.250 nan 8.250 nan 0.000 0.435 170 P HA 0.024 nan 4.420 nan 0.000 0.266 170 P C -1.173 175.980 177.300 -0.246 0.000 1.195 170 P CA -0.160 62.814 63.100 -0.211 0.000 0.768 170 P CB 0.894 32.473 31.700 -0.201 0.000 0.838 171 A N 2.758 125.345 122.820 -0.389 0.000 2.363 171 A HA 0.294 4.615 4.320 0.000 0.000 0.270 171 A C 0.498 177.628 177.584 -0.756 0.000 1.121 171 A CA -0.288 51.223 52.037 -0.876 0.000 0.800 171 A CB -0.044 18.211 19.000 -1.240 0.000 1.052 171 A HN 0.617 nan 8.150 nan 0.000 0.493 172 D N 0.931 120.909 120.400 -0.704 0.000 2.643 172 D HA 0.320 4.960 4.640 0.000 0.000 0.244 172 D C -0.548 175.674 176.300 -0.130 0.000 1.257 172 D CA -0.151 53.675 54.000 -0.289 0.000 0.831 172 D CB -0.614 40.130 40.800 -0.093 0.000 1.043 172 D HN 0.284 nan 8.370 nan 0.000 0.488 173 F N -3.093 116.862 119.950 0.009 0.000 2.613 173 F HA 0.498 5.025 4.527 0.000 0.000 0.314 173 F C 0.829 176.648 175.800 0.031 0.000 1.075 173 F CA -1.629 56.381 58.000 0.017 0.000 0.945 173 F CB 1.164 40.172 39.000 0.012 0.000 1.310 173 F HN -0.263 nan 8.300 nan 0.000 0.467 174 V N 1.027 121.106 119.914 0.274 0.000 2.535 174 V HA 0.158 4.278 4.120 0.000 0.000 0.246 174 V C 0.100 176.330 176.094 0.227 0.000 1.045 174 V CA 1.586 63.997 62.300 0.185 0.000 1.058 174 V CB 0.424 32.320 31.823 0.121 0.000 0.689 174 V HN 0.736 nan 8.190 nan 0.000 0.461 175 V N -1.797 118.282 119.914 0.275 0.000 2.841 175 V HA 0.890 5.010 4.120 0.000 0.000 0.310 175 V C 0.199 176.386 176.094 0.155 0.000 1.090 175 V CA -0.345 62.083 62.300 0.213 0.000 0.930 175 V CB 0.766 32.645 31.823 0.093 0.000 1.014 175 V HN 0.238 nan 8.190 nan 0.000 0.425 176 G N 1.887 110.750 108.800 0.106 0.000 2.441 176 G HA2 0.405 4.365 3.960 0.000 0.000 0.243 176 G HA3 0.405 4.365 3.960 0.000 0.000 0.243 176 G C 0.383 175.165 174.900 -0.196 0.000 1.281 176 G CA -0.415 44.579 45.100 -0.176 0.000 0.854 176 G HN 0.774 nan 8.290 nan 0.000 0.560 177 K N 0.592 120.804 120.400 -0.315 0.000 2.358 177 K HA 0.136 4.456 4.320 0.000 0.000 0.197 177 K C 0.014 176.532 176.600 -0.137 0.000 1.025 177 K CA 0.244 56.415 56.287 -0.193 0.000 1.104 177 K CB 0.745 33.118 32.500 -0.212 0.000 0.855 177 K HN 0.830 nan 8.250 nan 0.000 0.531 178 D N -2.615 117.702 120.400 -0.138 0.000 2.643 178 D HA 0.109 4.750 4.640 0.000 0.000 0.283 178 D C 0.714 176.986 176.300 -0.045 0.000 1.242 178 D CA -0.533 53.421 54.000 -0.076 0.000 0.863 178 D CB 0.334 41.092 40.800 -0.070 0.000 1.382 178 D HN -0.287 nan 8.370 nan 0.000 0.444 179 T N 0.013 114.556 114.554 -0.018 0.000 2.635 179 T HA -0.156 4.194 4.350 0.000 0.000 0.267 179 T C 1.288 175.999 174.700 0.019 0.000 1.040 179 T CA 2.181 64.284 62.100 0.005 0.000 1.156 179 T CB -0.328 68.546 68.868 0.011 0.000 0.863 179 T HN 0.509 nan 8.240 nan 0.000 0.430 180 E N 0.994 121.202 120.200 0.013 0.000 2.085 180 E HA -0.135 4.215 4.350 0.000 0.000 0.194 180 E C 2.316 178.960 176.600 0.074 0.000 0.994 180 E CA 1.243 57.663 56.400 0.032 0.000 0.801 180 E CB -0.166 29.546 29.700 0.020 0.000 0.743 180 E HN 0.594 nan 8.360 nan 0.000 0.453 181 E N -0.019 120.212 120.200 0.052 0.000 2.106 181 E HA -0.144 4.206 4.350 0.000 0.000 0.192 181 E C 1.819 178.562 176.600 0.239 0.000 0.984 181 E CA 0.864 57.352 56.400 0.147 0.000 0.806 181 E CB -0.100 29.402 29.700 -0.330 0.000 0.750 181 E HN 0.201 nan 8.360 nan 0.000 0.458 182 N N 0.829 119.594 118.700 0.107 0.000 2.069 182 N HA -0.146 4.594 4.740 0.000 0.000 0.191 182 N C 1.776 177.361 175.510 0.125 0.000 1.031 182 N CA 1.095 54.215 53.050 0.117 0.000 0.852 182 N CB -0.097 38.426 38.487 0.060 0.000 1.018 182 N HN 0.110 nan 8.380 nan 0.000 0.423 183 I N 0.304 120.933 120.570 0.098 0.000 2.252 183 I HA -0.211 3.959 4.170 0.000 0.000 0.245 183 I C 2.255 178.428 176.117 0.094 0.000 1.102 183 I CA 0.880 62.231 61.300 0.084 0.000 1.385 183 I CB -0.148 37.888 38.000 0.061 0.000 1.064 183 I HN 0.103 nan 8.210 nan 0.000 0.414 184 R N 0.298 120.866 120.500 0.112 0.000 2.083 184 R HA -0.225 4.116 4.340 0.000 0.000 0.237 184 R C 2.310 178.641 176.300 0.052 0.000 1.137 184 R CA 1.641 57.791 56.100 0.084 0.000 0.951 184 R CB -0.559 29.815 30.300 0.123 0.000 0.851 184 R HN 0.228 nan 8.270 nan 0.000 0.434 185 L N 0.181 121.469 121.223 0.108 0.000 2.017 185 L HA -0.024 4.316 4.340 0.000 0.000 0.208 185 L C 2.112 179.035 176.870 0.088 0.000 1.073 185 L CA 2.240 57.119 54.840 0.064 0.000 0.745 185 L CB -0.956 41.218 42.059 0.192 0.000 0.894 185 L HN 0.197 nan 8.230 nan 0.000 0.432 186 G N -1.180 107.686 108.800 0.110 0.000 2.418 186 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 186 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 186 G C 1.425 176.388 174.900 0.105 0.000 1.158 186 G CA 1.108 46.272 45.100 0.107 0.000 0.771 186 G HN 0.336 nan 8.290 nan 0.000 0.545 187 V N -0.014 119.962 119.914 0.103 0.000 2.331 187 V HA -0.057 4.063 4.120 0.000 0.000 0.242 187 V C 2.897 179.112 176.094 0.202 0.000 1.034 187 V CA 1.265 63.647 62.300 0.137 0.000 1.027 187 V CB -0.010 31.893 31.823 0.133 0.000 0.667 187 V HN 0.227 nan 8.190 nan 0.000 0.457 188 V N 0.735 120.723 119.914 0.123 0.000 2.256 188 V HA -0.144 3.976 4.120 0.000 0.000 0.240 188 V C 2.203 178.321 176.094 0.040 0.000 1.036 188 V CA 2.181 64.525 62.300 0.072 0.000 1.008 188 V CB -0.996 30.723 31.823 -0.173 0.000 0.648 188 V HN 0.521 nan 8.190 nan 0.000 0.453 189 N N 1.296 119.947 118.700 -0.082 0.000 2.120 189 N HA -0.113 4.628 4.740 0.000 0.000 0.188 189 N C 1.847 177.246 175.510 -0.184 0.000 1.024 189 N CA 1.553 54.464 53.050 -0.231 0.000 0.852 189 N CB -0.799 37.537 38.487 -0.251 0.000 1.003 189 N HN 0.478 nan 8.380 nan 0.000 0.424 190 G N -0.089 108.750 108.800 0.065 0.000 2.446 190 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 190 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 190 G C 1.680 176.672 174.900 0.155 0.000 1.168 190 G CA 1.111 46.329 45.100 0.196 0.000 0.771 190 G HN 0.290 nan 8.290 nan 0.000 0.551 191 S N -0.104 115.673 115.700 0.130 0.000 2.368 191 S HA -0.114 4.356 4.470 0.000 0.000 0.225 191 S C 2.527 177.175 174.600 0.080 0.000 1.030 191 S CA 1.148 59.404 58.200 0.092 0.000 0.999 191 S CB -0.284 62.959 63.200 0.072 0.000 0.844 191 S HN 0.193 nan 8.310 nan 0.000 0.459 192 V N 0.738 120.698 119.914 0.076 0.000 2.255 192 V HA -0.244 3.876 4.120 0.000 0.000 0.247 192 V C 1.859 177.971 176.094 0.031 0.000 1.051 192 V CA 1.794 64.100 62.300 0.011 0.000 1.018 192 V CB -0.912 30.847 31.823 -0.107 0.000 0.641 192 V HN 0.559 nan 8.190 nan 0.000 0.445 193 Y N 0.253 120.582 120.300 0.049 0.000 2.165 193 Y HA -0.284 4.267 4.550 0.000 0.000 0.286 193 Y C 2.588 178.502 175.900 0.024 0.000 1.155 193 Y CA 1.051 59.170 58.100 0.031 0.000 1.164 193 Y CB -0.479 37.997 38.460 0.027 0.000 0.978 193 Y HN 0.257 nan 8.280 nan 0.000 0.513 194 A N 0.345 123.278 122.820 0.189 0.000 1.883 194 A HA -0.203 4.117 4.320 0.000 0.000 0.217 194 A C 2.190 179.813 177.584 0.065 0.000 1.186 194 A CA 1.719 53.815 52.037 0.098 0.000 0.624 194 A CB -1.104 17.933 19.000 0.062 0.000 0.822 194 A HN 0.477 nan 8.150 nan 0.000 0.444 195 L N -0.801 120.454 121.223 0.053 0.000 2.046 195 L HA -0.211 4.129 4.340 0.000 0.000 0.208 195 L C 2.606 179.505 176.870 0.048 0.000 1.077 195 L CA 1.717 56.576 54.840 0.032 0.000 0.747 195 L CB -0.630 41.440 42.059 0.018 0.000 0.896 195 L HN 0.472 nan 8.230 nan 0.000 0.432 196 E N -0.111 120.135 120.200 0.078 0.000 2.153 196 E HA -0.174 4.176 4.350 0.000 0.000 0.194 196 E C 2.191 178.834 176.600 0.072 0.000 0.988 196 E CA 0.984 57.435 56.400 0.084 0.000 0.811 196 E CB -0.258 29.517 29.700 0.125 0.000 0.746 196 E HN 0.586 nan 8.360 nan 0.000 0.466 197 G N 1.185 110.028 108.800 0.073 0.000 2.394 197 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 197 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 197 G C 1.596 176.518 174.900 0.035 0.000 1.176 197 G CA 0.360 45.489 45.100 0.049 0.000 0.786 197 G HN 0.091 nan 8.290 nan 0.000 0.533 198 I N 0.617 121.206 120.570 0.031 0.000 2.179 198 I HA -0.157 4.014 4.170 0.000 0.000 0.242 198 I C 2.669 178.799 176.117 0.022 0.000 1.088 198 I CA 0.879 62.192 61.300 0.021 0.000 1.357 198 I CB -0.208 37.798 38.000 0.010 0.000 1.051 198 I HN 0.132 nan 8.210 nan 0.000 0.409 199 I N 0.638 121.222 120.570 0.023 0.000 2.163 199 I HA -0.253 3.917 4.170 0.000 0.000 0.243 199 I C 2.669 178.806 176.117 0.034 0.000 1.085 199 I CA 1.793 63.106 61.300 0.022 0.000 1.347 199 I CB -0.925 37.090 38.000 0.025 0.000 1.044 199 I HN 0.292 nan 8.210 nan 0.000 0.408 200 G N 0.463 109.286 108.800 0.037 0.000 2.418 200 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 200 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 200 G C 1.733 176.655 174.900 0.036 0.000 1.158 200 G CA 0.834 45.956 45.100 0.037 0.000 0.771 200 G HN 0.195 nan 8.290 nan 0.000 0.545 201 R N 0.683 121.203 120.500 0.035 0.000 2.092 201 R HA 0.138 4.478 4.340 0.000 0.000 0.231 201 R C 2.452 178.788 176.300 0.060 0.000 1.119 201 R CA 0.957 57.078 56.100 0.034 0.000 0.970 201 R CB -0.749 29.567 30.300 0.026 0.000 0.864 201 R HN 0.431 nan 8.270 nan 0.000 0.440 202 I N 0.620 121.238 120.570 0.080 0.000 2.163 202 I HA -0.321 3.849 4.170 0.000 0.000 0.243 202 I C 2.026 178.256 176.117 0.188 0.000 1.085 202 I CA 1.740 63.133 61.300 0.155 0.000 1.347 202 I CB -0.241 37.805 38.000 0.077 0.000 1.044 202 I HN 0.178 nan 8.210 nan 0.000 0.408 203 K N 0.401 120.864 120.400 0.104 0.000 2.211 203 K HA -0.164 4.156 4.320 0.000 0.000 0.203 203 K C 1.921 178.559 176.600 0.063 0.000 1.050 203 K CA 1.043 57.384 56.287 0.089 0.000 0.945 203 K CB -0.085 32.449 32.500 0.057 0.000 0.732 203 K HN 0.379 nan 8.250 nan 0.000 0.451 204 E N 0.184 120.409 120.200 0.041 0.000 2.110 204 E HA -0.151 4.199 4.350 0.000 0.000 0.193 204 E C 1.826 178.410 176.600 -0.027 0.000 0.988 204 E CA 1.127 57.532 56.400 0.008 0.000 0.804 204 E CB 0.199 29.899 29.700 0.001 0.000 0.745 204 E HN 0.064 nan 8.360 nan 0.000 0.458 205 V N -0.518 119.367 119.914 -0.048 0.000 2.575 205 V HA -0.130 3.990 4.120 0.000 0.000 0.242 205 V C 1.199 177.108 176.094 -0.309 0.000 1.045 205 V CA 1.252 63.421 62.300 -0.219 0.000 1.065 205 V CB -0.199 31.425 31.823 -0.331 0.000 0.717 205 V HN 0.250 nan 8.190 nan 0.000 0.467 206 Y N 0.455 120.747 120.300 -0.013 0.000 2.458 206 Y HA 0.542 5.093 4.550 0.000 0.000 0.256 206 Y C 1.417 177.314 175.900 -0.005 0.000 1.159 206 Y CA 0.419 58.511 58.100 -0.012 0.000 1.261 206 Y CB 0.351 38.799 38.460 -0.020 0.000 1.119 206 Y HN 0.340 nan 8.280 nan 0.000 0.524 207 G N 0.823 109.687 108.800 0.106 0.000 2.829 207 G HA2 -0.270 3.690 3.960 0.000 0.000 0.628 207 G HA3 -0.270 3.690 3.960 0.000 0.000 0.628 207 G C -0.988 173.960 174.900 0.079 0.000 1.412 207 G CA -0.583 44.561 45.100 0.073 0.000 0.864 207 G HN 0.173 nan 8.290 nan 0.000 0.544 208 D N -0.613 119.821 120.400 0.056 0.000 2.472 208 D HA 0.478 5.118 4.640 0.000 0.000 0.237 208 D C 0.511 176.843 176.300 0.054 0.000 1.141 208 D CA 0.620 54.649 54.000 0.049 0.000 0.875 208 D CB 0.346 41.169 40.800 0.039 0.000 1.192 208 D HN 0.611 nan 8.370 nan 0.000 0.450 209 L N 4.007 125.258 121.223 0.046 0.000 2.472 209 L HA 0.406 4.746 4.340 0.000 0.000 0.260 209 L C -2.273 174.625 176.870 0.046 0.000 0.963 209 L CA -1.891 52.975 54.840 0.044 0.000 0.829 209 L CB 2.591 44.657 42.059 0.011 0.000 1.348 209 L HN 0.336 nan 8.230 nan 0.000 0.408 210 P HA 0.125 nan 4.420 nan 0.000 0.271 210 P C -0.886 176.443 177.300 0.049 0.000 1.216 210 P CA -0.169 62.985 63.100 0.090 0.000 0.776 210 P CB 1.175 32.974 31.700 0.166 0.000 0.881 211 V N 4.075 124.020 119.914 0.051 0.000 2.427 211 V HA 0.278 4.398 4.120 0.000 0.000 0.286 211 V C 0.402 176.534 176.094 0.062 0.000 1.034 211 V CA -0.709 61.610 62.300 0.030 0.000 0.893 211 V CB 1.927 33.786 31.823 0.060 0.000 0.982 211 V HN 0.400 nan 8.190 nan 0.000 0.452 212 V N 7.225 127.132 119.914 -0.012 0.000 2.417 212 V HA 0.573 4.694 4.120 0.000 0.000 0.291 212 V C -0.526 175.521 176.094 -0.078 0.000 1.024 212 V CA -0.437 61.847 62.300 -0.027 0.000 0.861 212 V CB 1.581 33.375 31.823 -0.048 0.000 0.985 212 V HN 0.740 nan 8.190 nan 0.000 0.436 213 L N 6.522 127.671 121.223 -0.123 0.000 2.295 213 L HA 0.678 5.019 4.340 0.000 0.000 0.285 213 L C 0.193 176.816 176.870 -0.411 0.000 1.035 213 L CA -0.028 54.676 54.840 -0.225 0.000 0.806 213 L CB 1.649 43.562 42.059 -0.244 0.000 1.214 213 L HN 0.776 nan 8.230 nan 0.000 0.426 214 T N 1.327 115.695 114.554 -0.311 0.000 2.778 214 T HA 0.830 5.180 4.350 0.000 0.000 0.293 214 T C -0.583 173.995 174.700 -0.203 0.000 1.144 214 T CA 0.219 62.117 62.100 -0.337 0.000 1.010 214 T CB 1.913 70.645 68.868 -0.227 0.000 1.325 214 T HN 1.037 nan 8.240 nan 0.000 0.515 215 G N -0.480 108.221 108.800 -0.164 0.000 2.650 215 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 215 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 215 G C 0.768 175.647 174.900 -0.035 0.000 1.205 215 G CA 0.014 45.067 45.100 -0.078 0.000 0.781 215 G HN 1.361 nan 8.290 nan 0.000 0.648 216 G N -0.759 108.043 108.800 0.003 0.000 2.470 216 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 216 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 216 G C 1.288 176.233 174.900 0.074 0.000 1.121 216 G CA 1.770 46.887 45.100 0.030 0.000 0.766 216 G HN 0.680 nan 8.290 nan 0.000 0.553 217 Q N 0.266 120.138 119.800 0.119 0.000 2.282 217 Q HA 0.237 4.578 4.340 0.000 0.000 0.206 217 Q C 2.317 178.460 176.000 0.239 0.000 0.878 217 Q CA 0.046 55.976 55.803 0.213 0.000 0.944 217 Q CB 0.508 29.468 28.738 0.370 0.000 1.100 217 Q HN 0.360 nan 8.270 nan 0.000 0.509 218 S N 1.716 117.518 115.700 0.171 0.000 2.383 218 S HA -0.124 4.347 4.470 0.000 0.000 0.227 218 S C 1.779 176.521 174.600 0.235 0.000 1.026 218 S CA 1.168 59.482 58.200 0.190 0.000 0.981 218 S CB 0.106 63.355 63.200 0.082 0.000 0.818 218 S HN 0.497 nan 8.310 nan 0.000 0.472 219 K N 1.881 122.422 120.400 0.235 0.000 2.211 219 K HA -0.027 4.294 4.320 0.000 0.000 0.203 219 K C 2.020 178.619 176.600 -0.001 0.000 1.050 219 K CA 1.343 57.705 56.287 0.126 0.000 0.945 219 K CB -0.781 31.784 32.500 0.108 0.000 0.732 219 K HN 0.586 nan 8.250 nan 0.000 0.451 220 I N -0.152 120.408 120.570 -0.018 0.000 2.567 220 I HA -0.144 4.026 4.170 0.000 0.000 0.257 220 I C 1.652 177.693 176.117 -0.128 0.000 1.184 220 I CA 0.884 62.123 61.300 -0.102 0.000 1.451 220 I CB -0.166 37.724 38.000 -0.184 0.000 1.089 220 I HN 0.040 nan 8.210 nan 0.000 0.441 221 V N -2.768 117.102 119.914 -0.073 0.000 3.346 221 V HA 0.233 4.353 4.120 0.000 0.000 0.309 221 V C 2.025 178.118 176.094 -0.002 0.000 1.457 221 V CA -0.064 62.205 62.300 -0.052 0.000 1.069 221 V CB -0.297 31.525 31.823 -0.001 0.000 0.944 221 V HN 0.315 nan 8.190 nan 0.000 0.449 222 K N 1.466 121.863 120.400 -0.005 0.000 2.071 222 K HA -0.278 4.043 4.320 0.000 0.000 0.217 222 K C 1.309 177.942 176.600 0.056 0.000 1.054 222 K CA 2.578 58.849 56.287 -0.027 0.000 0.937 222 K CB -0.192 32.207 32.500 -0.168 0.000 0.719 222 K HN 0.556 nan 8.250 nan 0.000 0.454 223 D N -0.407 120.000 120.400 0.012 0.000 2.319 223 D HA 0.013 4.654 4.640 0.000 0.000 0.230 223 D C 1.034 177.343 176.300 0.015 0.000 1.094 223 D CA 0.568 54.583 54.000 0.024 0.000 0.856 223 D CB 0.306 41.093 40.800 -0.022 0.000 0.915 223 D HN 0.415 nan 8.370 nan 0.000 0.517 224 M N -0.435 119.175 119.600 0.017 0.000 2.338 224 M HA 0.229 4.709 4.480 0.000 0.000 0.276 224 M C 0.355 176.668 176.300 0.021 0.000 1.057 224 M CA 0.289 55.581 55.300 -0.012 0.000 1.079 224 M CB 1.446 34.007 32.600 -0.065 0.000 1.547 224 M HN -0.185 nan 8.290 nan 0.000 0.549 225 I N 0.802 121.420 120.570 0.080 0.000 2.406 225 I HA 0.303 4.473 4.170 0.000 0.000 0.290 225 I C -0.039 176.204 176.117 0.209 0.000 0.999 225 I CA -0.896 60.471 61.300 0.112 0.000 1.124 225 I CB 1.502 39.559 38.000 0.096 0.000 1.289 225 I HN 0.002 nan 8.210 nan 0.000 0.441 226 K N 7.219 127.700 120.400 0.134 0.000 2.436 226 K HA 0.095 4.415 4.320 0.000 0.000 0.282 226 K C -0.781 175.918 176.600 0.165 0.000 1.044 226 K CA 0.241 56.589 56.287 0.102 0.000 1.028 226 K CB 0.260 32.789 32.500 0.049 0.000 0.919 226 K HN 0.744 nan 8.250 nan 0.000 0.474 227 H N 1.451 120.542 119.070 0.036 0.000 3.046 227 H HA 0.221 4.777 4.556 0.001 0.000 0.361 227 H C -0.740 174.613 175.328 0.041 0.000 1.235 227 H CA -0.796 55.276 56.048 0.041 0.000 1.146 227 H CB 1.370 31.172 29.762 0.066 0.000 1.859 227 H HN 0.462 nan 8.280 nan 0.000 0.548 228 E N 1.338 121.567 120.200 0.048 0.000 2.389 228 E HA 0.359 4.709 4.350 0.000 0.000 0.199 228 E C -0.027 176.606 176.600 0.055 0.000 0.978 228 E CA 0.404 56.802 56.400 -0.002 0.000 0.912 228 E CB 0.797 30.517 29.700 0.033 0.000 0.907 228 E HN 0.496 nan 8.360 nan 0.000 0.494 229 I N -0.010 120.654 120.570 0.157 0.000 2.619 229 I HA 0.326 4.496 4.170 0.000 0.000 0.292 229 I C -1.355 174.924 176.117 0.271 0.000 1.100 229 I CA -1.020 60.344 61.300 0.107 0.000 1.043 229 I CB 2.208 40.073 38.000 -0.225 0.000 1.239 229 I HN -0.178 nan 8.210 nan 0.000 0.420 230 F N 5.485 125.494 119.950 0.100 0.000 2.496 230 F HA 0.493 5.020 4.527 0.000 0.000 0.341 230 F C -0.947 174.865 175.800 0.021 0.000 1.134 230 F CA -0.277 57.746 58.000 0.038 0.000 0.968 230 F CB 0.928 39.976 39.000 0.080 0.000 1.205 230 F HN 0.330 nan 8.300 nan 0.000 0.436 231 D N 5.005 125.171 120.400 -0.390 0.000 2.330 231 D HA 0.150 4.790 4.640 0.000 0.000 0.249 231 D C 0.418 176.530 176.300 -0.313 0.000 1.306 231 D CA -0.095 53.790 54.000 -0.192 0.000 0.956 231 D CB 1.059 41.861 40.800 0.002 0.000 1.261 231 D HN 0.705 nan 8.370 nan 0.000 0.544 232 E N 0.881 120.887 120.200 -0.324 0.000 2.338 232 E HA -0.099 4.251 4.350 0.000 0.000 0.197 232 E C 0.271 176.767 176.600 -0.173 0.000 1.007 232 E CA 0.726 56.971 56.400 -0.258 0.000 0.849 232 E CB 0.435 30.051 29.700 -0.140 0.000 0.774 232 E HN 0.347 nan 8.360 nan 0.000 0.506 233 D N -0.032 120.274 120.400 -0.157 0.000 2.325 233 D HA -0.009 4.632 4.640 0.000 0.000 0.225 233 D C 1.397 177.569 176.300 -0.213 0.000 1.096 233 D CA -0.025 53.835 54.000 -0.234 0.000 0.844 233 D CB 0.321 40.926 40.800 -0.325 0.000 0.925 233 D HN 0.094 nan 8.370 nan 0.000 0.513 234 L N 0.697 121.858 121.223 -0.104 0.000 2.012 234 L HA -0.177 4.163 4.340 0.000 0.000 0.210 234 L C 2.039 178.899 176.870 -0.017 0.000 1.073 234 L CA 1.776 56.612 54.840 -0.007 0.000 0.748 234 L CB -0.764 41.314 42.059 0.032 0.000 0.891 234 L HN -0.049 nan 8.230 nan 0.000 0.431 235 T N -0.147 114.372 114.554 -0.059 0.000 2.674 235 T HA -0.139 4.211 4.350 0.000 0.000 0.265 235 T C 1.980 176.646 174.700 -0.057 0.000 1.039 235 T CA 1.565 63.636 62.100 -0.048 0.000 1.150 235 T CB -0.283 68.546 68.868 -0.066 0.000 0.864 235 T HN 0.160 nan 8.240 nan 0.000 0.427 236 I N 1.482 121.978 120.570 -0.123 0.000 2.264 236 I HA -0.127 4.043 4.170 0.000 0.000 0.248 236 I C 2.323 178.361 176.117 -0.131 0.000 1.111 236 I CA 1.433 62.651 61.300 -0.138 0.000 1.382 236 I CB -0.863 37.001 38.000 -0.226 0.000 1.060 236 I HN 0.313 nan 8.210 nan 0.000 0.418 237 K N 0.459 120.715 120.400 -0.240 0.000 2.063 237 K HA -0.150 4.170 4.320 0.000 0.000 0.208 237 K C 2.142 178.880 176.600 0.231 0.000 1.048 237 K CA 1.511 57.773 56.287 -0.041 0.000 0.928 237 K CB -0.466 32.043 32.500 0.015 0.000 0.713 237 K HN 0.435 nan 8.250 nan 0.000 0.442 238 G N 0.575 109.491 108.800 0.194 0.000 2.408 238 G HA2 -0.176 3.785 3.960 0.000 0.000 0.217 238 G HA3 -0.176 3.785 3.960 0.000 0.000 0.217 238 G C 1.539 176.562 174.900 0.205 0.000 1.150 238 G CA 0.541 45.786 45.100 0.242 0.000 0.776 238 G HN 0.085 nan 8.290 nan 0.000 0.542 239 V N 0.097 120.083 119.914 0.120 0.000 2.287 239 V HA -0.250 3.870 4.120 0.000 0.000 0.248 239 V C 2.289 178.459 176.094 0.127 0.000 1.053 239 V CA 1.937 64.288 62.300 0.086 0.000 1.027 239 V CB -0.807 31.043 31.823 0.046 0.000 0.646 239 V HN 0.504 nan 8.190 nan 0.000 0.447 240 Y N 0.483 120.843 120.300 0.100 0.000 2.145 240 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 240 Y C 2.779 178.679 175.900 -0.001 0.000 1.145 240 Y CA 2.177 60.343 58.100 0.110 0.000 1.148 240 Y CB -0.436 38.094 38.460 0.117 0.000 0.981 240 Y HN 0.322 nan 8.280 nan 0.000 0.507 241 H N -1.167 118.019 119.070 0.193 0.000 2.353 241 H HA -0.193 4.364 4.556 0.000 0.000 0.300 241 H C 2.163 177.454 175.328 -0.062 0.000 1.090 241 H CA 1.875 57.959 56.048 0.061 0.000 1.327 241 H CB -0.974 28.894 29.762 0.177 0.000 1.383 241 H HN 0.509 nan 8.280 nan 0.000 0.508 242 F N 0.921 120.865 119.950 -0.011 0.000 2.102 242 F HA -0.204 4.323 4.527 0.001 0.000 0.298 242 F C 2.391 178.031 175.800 -0.266 0.000 1.105 242 F CA 1.323 59.270 58.000 -0.087 0.000 1.239 242 F CB -0.421 38.548 39.000 -0.052 0.000 0.991 242 F HN 0.077 nan 8.300 nan 0.000 0.474 243 C N -0.719 118.390 119.300 -0.318 0.000 2.507 243 C HA 0.064 4.524 4.460 0.000 0.000 0.280 243 C C 1.969 176.278 174.990 -1.135 0.000 1.345 243 C CA 0.386 58.904 59.018 -0.835 0.000 1.736 243 C CB -1.225 25.756 27.740 -1.266 0.000 2.060 243 C HN 0.472 nan 8.230 nan 0.000 0.498 244 F N 0.534 120.146 119.950 -0.565 0.000 2.798 244 F HA 0.360 4.887 4.527 0.000 0.000 0.328 244 F C 1.585 176.958 175.800 -0.713 0.000 1.098 244 F CA -0.367 57.174 58.000 -0.764 0.000 1.172 244 F CB -1.033 37.196 39.000 -1.285 0.000 1.072 244 F HN 0.134 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.512 108.800 -0.480 0.000 5.446 245 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 245 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 245 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925