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 1vsa_1_D DATA FIRST_RESID 4 DATA SEQUENCE IPVLSPSGRR ELAADLPAEI NPHLLWEVVR WQLAKRRRGT ASTKTRGEVA DATA SEQUENCE YSGRKIWPQK HTGRARHGDI GAPIFVGGGV VFGPKPRDYS YTLPKKVRKK DATA SEQUENCE GLAMAVADRA REGKLLLVEA FAGVNGKTKE FLAWAKEAGL DGSESVLLVT DATA SEQUENCE GNELVRRAAR NLPWVVTLAP EGLNVYDIVR TERLVMDLDA WEVF 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.168 176.117 0.084 0.000 1.063 4 I CA 0.000 61.335 61.300 0.059 0.000 1.566 4 I CB 0.000 38.037 38.000 0.062 0.000 1.214 5 P HA 0.001 nan 4.420 nan 0.000 0.273 5 P C 0.705 178.069 177.300 0.106 0.000 1.252 5 P CA 0.534 63.722 63.100 0.146 0.000 0.809 5 P CB 0.617 32.399 31.700 0.135 0.000 1.017 6 V N -4.129 115.855 119.914 0.117 0.000 3.382 6 V HA 0.140 4.260 4.120 0.000 0.000 0.296 6 V C 0.996 177.133 176.094 0.073 0.000 1.529 6 V CA 0.100 62.443 62.300 0.071 0.000 1.048 6 V CB -0.650 31.198 31.823 0.040 0.000 0.878 6 V HN 0.164 nan 8.190 nan 0.000 0.442 7 L N 1.030 122.317 121.223 0.105 0.000 2.042 7 L HA 0.285 4.625 4.340 0.000 0.000 0.204 7 L C 2.607 179.513 176.870 0.060 0.000 1.130 7 L CA 2.401 57.297 54.840 0.094 0.000 0.779 7 L CB -1.389 40.749 42.059 0.131 0.000 0.918 7 L HN 0.243 nan 8.230 nan 0.000 0.450 8 S N -0.638 115.095 115.700 0.054 0.000 2.346 8 S HA 0.177 4.647 4.470 0.000 0.000 0.204 8 S C -1.874 172.745 174.600 0.032 0.000 1.008 8 S CA 0.039 58.259 58.200 0.033 0.000 0.925 8 S CB -1.284 61.928 63.200 0.019 0.000 0.903 8 S HN 0.324 nan 8.310 nan 0.000 0.537 9 P HA 0.383 nan 4.420 nan 0.000 0.276 9 P C -1.392 175.932 177.300 0.040 0.000 1.230 9 P CA 0.324 63.442 63.100 0.031 0.000 0.776 9 P CB 0.984 32.700 31.700 0.027 0.000 0.888 10 S N 0.853 116.572 115.700 0.032 0.000 2.511 10 S HA 0.642 5.112 4.470 0.000 0.000 0.233 10 S C -0.371 174.245 174.600 0.025 0.000 1.104 10 S CA -0.441 57.779 58.200 0.032 0.000 1.129 10 S CB 1.055 64.273 63.200 0.029 0.000 1.159 10 S HN 0.953 nan 8.310 nan 0.000 0.451 11 G N 2.412 111.227 108.800 0.026 0.000 2.326 11 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 11 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 11 G C -1.825 173.088 174.900 0.021 0.000 1.643 11 G CA -1.195 43.918 45.100 0.021 0.000 0.916 11 G HN 0.632 nan 8.290 nan 0.000 0.700 12 R N 1.092 121.604 120.500 0.019 0.000 3.008 12 R HA 0.635 4.975 4.340 0.000 0.000 0.284 12 R C -0.684 175.625 176.300 0.016 0.000 1.187 12 R CA -0.782 55.329 56.100 0.018 0.000 1.139 12 R CB 0.738 31.051 30.300 0.021 0.000 1.273 12 R HN 0.647 nan 8.270 nan 0.000 0.410 13 R N 1.254 121.762 120.500 0.013 0.000 2.673 13 R HA 0.696 5.036 4.340 0.000 0.000 0.281 13 R C -1.067 175.239 176.300 0.010 0.000 0.991 13 R CA -1.053 55.054 56.100 0.012 0.000 0.896 13 R CB 2.786 33.092 30.300 0.011 0.000 1.201 13 R HN 0.707 nan 8.270 nan 0.000 0.457 14 E N 1.449 121.654 120.200 0.009 0.000 2.407 14 E HA 0.381 4.731 4.350 0.000 0.000 0.279 14 E C -1.094 175.510 176.600 0.007 0.000 1.012 14 E CA -0.485 55.919 56.400 0.007 0.000 0.800 14 E CB 1.395 31.099 29.700 0.006 0.000 1.276 14 E HN 0.343 nan 8.360 nan 0.000 0.452 15 L N 0.046 121.272 121.223 0.005 0.000 5.593 15 L HA 0.365 4.705 4.340 0.000 0.000 0.581 15 L C 1.326 178.199 176.870 0.004 0.000 0.607 15 L CA 0.630 55.473 54.840 0.006 0.000 2.482 15 L CB -1.484 40.581 42.059 0.009 0.000 2.063 15 L HN 0.439 nan 8.230 nan 0.000 0.558 16 A N 1.583 124.404 122.820 0.002 0.000 1.915 16 A HA 0.035 4.355 4.320 0.000 0.000 0.220 16 A C 2.673 180.256 177.584 -0.003 0.000 1.198 16 A CA 4.152 56.189 52.037 0.000 0.000 0.647 16 A CB -1.110 17.890 19.000 -0.001 0.000 0.825 16 A HN 1.384 nan 8.150 nan 0.000 0.456 17 A N -1.450 121.366 122.820 -0.006 0.000 1.792 17 A HA -0.341 3.979 4.320 0.000 0.000 0.277 17 A C 1.398 178.978 177.584 -0.007 0.000 2.778 17 A CA 2.686 54.716 52.037 -0.011 0.000 0.839 17 A CB -0.573 18.421 19.000 -0.010 0.000 0.828 17 A HN 0.691 nan 8.150 nan 0.000 0.533 18 D N -2.755 117.644 120.400 -0.001 0.000 3.937 18 D HA 0.155 4.795 4.640 0.000 0.000 0.250 18 D C 0.587 176.891 176.300 0.006 0.000 1.434 18 D CA -0.234 53.767 54.000 0.002 0.000 0.834 18 D CB -0.461 40.340 40.800 0.001 0.000 1.395 18 D HN 0.091 nan 8.370 nan 0.000 0.778 19 L N 0.704 121.931 121.223 0.006 0.000 2.129 19 L HA -0.089 4.251 4.340 0.000 0.000 0.212 19 L C -0.277 176.599 176.870 0.009 0.000 1.087 19 L CA 1.713 56.559 54.840 0.009 0.000 0.757 19 L CB -2.518 39.546 42.059 0.008 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.434 20 P HA -0.181 nan 4.420 nan 0.000 0.217 20 P C 1.199 178.503 177.300 0.007 0.000 1.151 20 P CA 2.173 65.277 63.100 0.006 0.000 0.849 20 P CB 0.288 31.990 31.700 0.004 0.000 0.787 21 A N -0.405 122.421 122.820 0.009 0.000 3.152 21 A HA 0.202 4.522 4.320 0.000 0.000 0.206 21 A C 0.109 177.702 177.584 0.015 0.000 2.224 21 A CA 0.055 52.098 52.037 0.011 0.000 1.378 21 A CB -0.470 18.537 19.000 0.012 0.000 1.222 21 A HN 0.083 nan 8.150 nan 0.000 0.419 22 E N -1.665 118.547 120.200 0.020 0.000 2.613 22 E HA -0.186 4.164 4.350 0.000 0.000 0.161 22 E C -0.915 175.702 176.600 0.027 0.000 1.664 22 E CA 0.982 57.399 56.400 0.027 0.000 0.661 22 E CB -1.447 28.270 29.700 0.028 0.000 1.098 22 E HN 0.814 nan 8.360 nan 0.000 0.364 23 I N 1.275 121.862 120.570 0.028 0.000 2.696 23 I HA 0.015 4.185 4.170 0.000 0.000 0.311 23 I C -0.698 175.422 176.117 0.005 0.000 1.500 23 I CA -0.027 61.278 61.300 0.007 0.000 0.753 23 I CB 0.215 38.208 38.000 -0.012 0.000 2.017 23 I HN 0.168 nan 8.210 nan 0.000 0.702 24 N N 2.296 121.037 118.700 0.068 0.000 2.467 24 N HA 0.308 5.048 4.740 0.000 0.000 0.278 24 N C -1.880 173.746 175.510 0.194 0.000 1.306 24 N CA -0.854 52.329 53.050 0.222 0.000 0.905 24 N CB 0.391 38.953 38.487 0.125 0.000 1.236 24 N HN 0.303 nan 8.380 nan 0.000 0.509 25 P HA -0.229 nan 4.420 nan 0.000 0.216 25 P C 1.157 177.820 177.300 -1.062 0.000 1.150 25 P CA 1.492 64.360 63.100 -0.388 0.000 0.837 25 P CB -0.055 31.601 31.700 -0.074 0.000 0.786 26 H N 1.959 120.508 119.070 -0.869 0.000 2.708 26 H HA -0.169 4.387 4.556 0.000 0.000 0.294 26 H C 2.174 177.143 175.328 -0.599 0.000 1.048 26 H CA 1.144 56.741 56.048 -0.751 0.000 1.090 26 H CB -1.436 28.111 29.762 -0.358 0.000 1.475 26 H HN -0.035 nan 8.280 nan 0.000 0.721 27 L N 0.838 121.774 121.223 -0.478 0.000 2.043 27 L HA -0.143 4.197 4.340 0.000 0.000 0.212 27 L C 2.571 179.307 176.870 -0.222 0.000 1.075 27 L CA 1.540 56.173 54.840 -0.345 0.000 0.752 27 L CB -1.937 39.884 42.059 -0.396 0.000 0.891 27 L HN 0.443 nan 8.230 nan 0.000 0.432 28 L N -0.891 120.181 121.223 -0.252 0.000 1.950 28 L HA -0.269 4.071 4.340 0.000 0.000 0.233 28 L C 2.961 179.865 176.870 0.057 0.000 1.090 28 L CA 2.209 56.992 54.840 -0.095 0.000 0.809 28 L CB -1.490 40.525 42.059 -0.075 0.000 0.905 28 L HN 0.304 nan 8.230 nan 0.000 0.439 29 W N 0.460 121.799 121.300 0.065 0.000 2.301 29 W HA -0.191 4.469 4.660 0.000 0.000 0.325 29 W C 2.244 178.802 176.519 0.065 0.000 1.250 29 W CA 1.098 58.483 57.345 0.066 0.000 1.261 29 W CB -1.630 27.869 29.460 0.066 0.000 1.157 29 W HN 0.347 nan 8.180 nan 0.000 0.473 30 E N 0.514 120.874 120.200 0.266 0.000 2.039 30 E HA -0.345 4.005 4.350 0.000 0.000 0.238 30 E C 1.950 178.647 176.600 0.160 0.000 0.952 30 E CA 2.611 59.111 56.400 0.165 0.000 0.894 30 E CB -1.157 28.564 29.700 0.036 0.000 0.839 30 E HN 0.005 nan 8.360 nan 0.000 0.567 31 V N 0.986 120.968 119.914 0.114 0.000 2.277 31 V HA -0.306 3.814 4.120 0.000 0.000 0.253 31 V C 2.311 178.536 176.094 0.218 0.000 1.067 31 V CA 2.320 64.725 62.300 0.176 0.000 1.047 31 V CB -0.429 31.468 31.823 0.123 0.000 0.649 31 V HN 0.348 nan 8.190 nan 0.000 0.447 32 V N 0.716 120.724 119.914 0.157 0.000 2.250 32 V HA -0.418 3.702 4.120 0.000 0.000 0.253 32 V C 2.567 178.722 176.094 0.101 0.000 1.065 32 V CA 2.985 65.359 62.300 0.123 0.000 1.039 32 V CB -1.096 30.810 31.823 0.138 0.000 0.647 32 V HN 0.623 nan 8.190 nan 0.000 0.446 33 R N -0.924 119.661 120.500 0.142 0.000 2.134 33 R HA -0.283 4.057 4.340 0.000 0.000 0.248 33 R C 2.194 178.595 176.300 0.169 0.000 1.143 33 R CA 2.400 58.574 56.100 0.124 0.000 0.957 33 R CB -0.705 29.696 30.300 0.169 0.000 0.867 33 R HN 0.782 nan 8.270 nan 0.000 0.441 34 W N 1.844 123.146 121.300 0.004 0.000 2.289 34 W HA -0.330 4.330 4.660 0.000 0.000 0.328 34 W C 2.256 178.766 176.519 -0.014 0.000 1.241 34 W CA 1.320 58.668 57.345 0.004 0.000 1.221 34 W CB -0.309 29.169 29.460 0.029 0.000 1.175 34 W HN 0.168 nan 8.180 nan 0.000 0.457 35 Q N 0.805 120.396 119.800 -0.348 0.000 2.152 35 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 35 Q C 2.264 178.023 176.000 -0.402 0.000 0.985 35 Q CA 1.749 57.223 55.803 -0.549 0.000 0.863 35 Q CB -0.901 27.675 28.738 -0.269 0.000 0.904 35 Q HN 0.389 nan 8.270 nan 0.000 0.422 36 L N 0.255 121.318 121.223 -0.266 0.000 2.034 36 L HA -0.268 4.072 4.340 0.000 0.000 0.217 36 L C 2.476 179.201 176.870 -0.240 0.000 1.077 36 L CA 2.147 56.825 54.840 -0.269 0.000 0.769 36 L CB -1.820 40.070 42.059 -0.283 0.000 0.890 36 L HN 0.271 nan 8.230 nan 0.000 0.435 37 A N -0.603 122.079 122.820 -0.231 0.000 1.883 37 A HA -0.245 4.074 4.320 0.000 0.000 0.217 37 A C 2.373 179.787 177.584 -0.284 0.000 1.186 37 A CA 1.852 53.773 52.037 -0.194 0.000 0.624 37 A CB -0.472 18.477 19.000 -0.085 0.000 0.822 37 A HN 0.284 nan 8.150 nan 0.000 0.444 38 K N 0.701 120.809 120.400 -0.486 0.000 1.975 38 K HA -0.295 4.025 4.320 0.000 0.000 0.230 38 K C 2.217 178.675 176.600 -0.238 0.000 1.044 38 K CA 2.446 58.483 56.287 -0.417 0.000 1.022 38 K CB -0.796 31.419 32.500 -0.475 0.000 0.739 38 K HN 0.644 nan 8.250 nan 0.000 0.446 39 R N 0.800 121.179 120.500 -0.202 0.000 2.261 39 R HA -0.227 4.113 4.340 0.000 0.000 0.252 39 R C 1.233 177.469 176.300 -0.106 0.000 1.116 39 R CA 1.825 57.847 56.100 -0.130 0.000 0.942 39 R CB -1.080 29.155 30.300 -0.109 0.000 0.932 39 R HN 0.244 nan 8.270 nan 0.000 0.441 40 R N 2.094 122.531 120.500 -0.105 0.000 2.526 40 R HA -0.066 4.274 4.340 0.000 0.000 0.319 40 R C -0.406 175.846 176.300 -0.079 0.000 0.888 40 R CA 0.032 56.085 56.100 -0.077 0.000 1.127 40 R CB 0.387 30.645 30.300 -0.070 0.000 0.888 40 R HN 0.183 nan 8.270 nan 0.000 0.410 41 R N 2.808 123.270 120.500 -0.063 0.000 2.449 41 R HA 0.070 4.410 4.340 0.000 0.000 0.296 41 R C -0.314 175.948 176.300 -0.064 0.000 1.047 41 R CA 0.373 56.434 56.100 -0.064 0.000 1.018 41 R CB 1.143 31.414 30.300 -0.049 0.000 0.962 41 R HN 0.847 nan 8.270 nan 0.000 0.428 42 G N 2.534 111.285 108.800 -0.081 0.000 4.160 42 G HA2 0.160 4.120 3.960 0.000 0.000 0.341 42 G HA3 0.160 4.120 3.960 0.000 0.000 0.341 42 G C -0.578 174.270 174.900 -0.087 0.000 1.510 42 G CA -0.408 44.645 45.100 -0.078 0.000 1.011 42 G HN 0.523 nan 8.290 nan 0.000 0.491 43 T N -0.967 113.549 114.554 -0.064 0.000 2.853 43 T HA 0.770 5.120 4.350 0.000 0.000 0.317 43 T C 0.047 174.720 174.700 -0.044 0.000 1.059 43 T CA -0.409 61.656 62.100 -0.059 0.000 0.954 43 T CB 1.989 70.828 68.868 -0.049 0.000 0.994 43 T HN 0.882 nan 8.240 nan 0.000 0.479 44 A N 2.730 125.524 122.820 -0.043 0.000 2.569 44 A HA 0.906 5.226 4.320 0.000 0.000 0.290 44 A C -0.329 177.240 177.584 -0.024 0.000 1.136 44 A CA -0.971 51.048 52.037 -0.030 0.000 0.710 44 A CB 1.620 20.606 19.000 -0.023 0.000 1.303 44 A HN 0.690 nan 8.150 nan 0.000 0.413 45 S N -0.302 115.385 115.700 -0.022 0.000 2.704 45 S HA 0.858 5.328 4.470 0.000 0.000 0.305 45 S C -0.201 174.383 174.600 -0.028 0.000 1.107 45 S CA -0.090 58.098 58.200 -0.019 0.000 0.993 45 S CB 1.705 64.888 63.200 -0.028 0.000 1.110 45 S HN 1.253 nan 8.310 nan 0.000 0.534 46 T N -0.272 114.258 114.554 -0.039 0.000 2.876 46 T HA 0.782 5.132 4.350 0.000 0.000 0.289 46 T C -1.252 173.316 174.700 -0.221 0.000 1.014 46 T CA -0.937 61.088 62.100 -0.125 0.000 0.986 46 T CB 1.129 69.954 68.868 -0.072 0.000 1.021 46 T HN 0.491 nan 8.240 nan 0.000 0.458 47 K N 1.195 121.413 120.400 -0.304 0.000 2.523 47 K HA 0.726 5.046 4.320 0.000 0.000 0.257 47 K C -0.023 176.416 176.600 -0.269 0.000 0.932 47 K CA -0.730 55.408 56.287 -0.248 0.000 0.812 47 K CB 2.253 34.673 32.500 -0.134 0.000 1.326 47 K HN 0.868 nan 8.250 nan 0.000 0.433 48 T N 0.035 114.471 114.554 -0.197 0.000 6.228 48 T HA -0.099 4.251 4.350 0.000 0.000 0.270 48 T C -0.017 174.658 174.700 -0.041 0.000 1.823 48 T CA 0.626 62.662 62.100 -0.108 0.000 3.020 48 T CB -0.812 67.986 68.868 -0.118 0.000 0.907 48 T HN 0.780 nan 8.240 nan 0.000 0.295 49 R N -0.060 120.417 120.500 -0.037 0.000 3.707 49 R HA -0.250 4.090 4.340 0.000 0.000 0.504 49 R C 1.536 177.889 176.300 0.088 0.000 0.241 49 R CA 1.897 58.066 56.100 0.115 0.000 1.576 49 R CB -1.887 28.499 30.300 0.143 0.000 0.924 49 R HN 0.691 nan 8.270 nan 0.000 0.597 50 G N -0.019 108.831 108.800 0.084 0.000 2.551 50 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 50 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 50 G C 1.021 175.951 174.900 0.051 0.000 1.250 50 G CA 0.737 45.875 45.100 0.063 0.000 0.825 50 G HN 0.466 nan 8.290 nan 0.000 0.549 51 E N -0.317 119.917 120.200 0.057 0.000 2.013 51 E HA 0.082 4.432 4.350 0.000 0.000 0.196 51 E C 0.729 177.371 176.600 0.069 0.000 0.964 51 E CA 0.576 57.011 56.400 0.059 0.000 0.854 51 E CB -0.828 28.926 29.700 0.090 0.000 0.816 51 E HN 0.158 nan 8.360 nan 0.000 0.489 52 V N 0.392 120.358 119.914 0.086 0.000 3.964 52 V HA -0.179 3.941 4.120 0.000 0.000 0.444 52 V C -0.078 176.061 176.094 0.075 0.000 0.680 52 V CA 1.377 63.712 62.300 0.060 0.000 1.854 52 V CB -1.301 30.529 31.823 0.011 0.000 2.264 52 V HN 0.741 nan 8.190 nan 0.000 0.491 53 A N 4.156 127.037 122.820 0.102 0.000 3.832 53 A HA -0.155 4.165 4.320 0.000 0.000 0.206 53 A C 0.447 178.150 177.584 0.199 0.000 1.151 53 A CA 0.671 52.769 52.037 0.102 0.000 1.639 53 A CB -1.860 17.180 19.000 0.067 0.000 0.878 53 A HN 2.384 nan 8.150 nan 0.000 0.774 54 Y N 0.770 121.076 120.300 0.010 0.000 2.982 54 Y HA -0.225 4.325 4.550 0.000 0.000 0.192 54 Y C 1.088 176.997 175.900 0.016 0.000 1.397 54 Y CA 0.468 58.576 58.100 0.013 0.000 0.844 54 Y CB -1.302 37.164 38.460 0.010 0.000 1.290 54 Y HN 1.243 nan 8.280 nan 0.000 0.408 55 S N -0.181 115.564 115.700 0.076 0.000 2.580 55 S HA 0.131 4.601 4.470 0.000 0.000 0.261 55 S C 1.579 176.185 174.600 0.010 0.000 1.366 55 S CA -0.415 57.810 58.200 0.043 0.000 0.996 55 S CB 1.191 64.410 63.200 0.031 0.000 0.902 55 S HN 0.752 nan 8.310 nan 0.000 0.566 56 G N -0.244 108.562 108.800 0.011 0.000 2.601 56 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 56 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 56 G C 0.471 175.366 174.900 -0.008 0.000 1.132 56 G CA -0.014 45.090 45.100 0.006 0.000 0.761 56 G HN 0.738 nan 8.290 nan 0.000 0.550 57 R N -0.438 120.045 120.500 -0.028 0.000 1.639 57 R HA -0.147 4.193 4.340 0.000 0.000 0.381 57 R C 0.402 176.690 176.300 -0.020 0.000 1.282 57 R CA 0.848 56.920 56.100 -0.047 0.000 1.204 57 R CB -1.106 29.146 30.300 -0.081 0.000 3.444 57 R HN 0.741 nan 8.270 nan 0.000 0.482 58 K N 0.224 120.611 120.400 -0.022 0.000 7.154 58 K HA -0.289 4.031 4.320 0.000 0.000 0.575 58 K C 0.577 177.191 176.600 0.023 0.000 2.583 58 K CA 1.579 57.852 56.287 -0.023 0.000 2.027 58 K CB -0.174 32.312 32.500 -0.023 0.000 2.075 58 K HN 0.533 nan 8.250 nan 0.000 0.267 59 I N -1.724 118.875 120.570 0.048 0.000 1.893 59 I HA 0.176 4.346 4.170 0.000 0.000 0.328 59 I C 0.489 176.850 176.117 0.406 0.000 0.460 59 I CA -0.515 60.908 61.300 0.205 0.000 3.237 59 I CB -0.746 37.323 38.000 0.115 0.000 1.562 59 I HN 0.653 nan 8.210 nan 0.000 0.542 60 W N 3.807 125.128 121.300 0.036 0.000 2.239 60 W HA -0.015 4.645 4.660 0.000 0.000 0.343 60 W C -1.451 175.068 176.519 -0.001 0.000 1.287 60 W CA -0.668 56.700 57.345 0.038 0.000 1.476 60 W CB -0.470 29.057 29.460 0.111 0.000 1.321 60 W HN 0.207 nan 8.180 nan 0.000 0.667 61 P HA 0.078 nan 4.420 nan 0.000 0.342 61 P C -0.563 176.787 177.300 0.082 0.000 1.369 61 P CA 0.862 63.987 63.100 0.042 0.000 0.800 61 P CB 0.645 32.320 31.700 -0.042 0.000 1.884 62 Q N -2.485 117.351 119.800 0.060 0.000 2.728 62 Q HA 0.233 4.573 4.340 0.000 0.000 0.378 62 Q C 0.634 176.676 176.000 0.070 0.000 0.670 62 Q CA -0.807 55.033 55.803 0.062 0.000 0.915 62 Q CB -0.055 28.703 28.738 0.033 0.000 1.128 62 Q HN 0.203 nan 8.270 nan 0.000 0.483 63 K N 0.105 120.536 120.400 0.052 0.000 8.933 63 K HA -0.333 3.987 4.320 0.000 0.000 0.433 63 K C 1.589 178.233 176.600 0.073 0.000 0.526 63 K CA 2.500 58.819 56.287 0.054 0.000 1.517 63 K CB -1.664 30.870 32.500 0.057 0.000 0.800 63 K HN 0.821 nan 8.250 nan 0.000 1.082 64 H N 1.581 120.650 119.070 -0.002 0.000 2.265 64 H HA -0.056 4.500 4.556 0.000 0.000 0.305 64 H C 0.767 176.101 175.328 0.009 0.000 1.054 64 H CA 2.763 58.808 56.048 -0.005 0.000 1.296 64 H CB -0.287 29.460 29.762 -0.024 0.000 1.395 64 H HN 0.601 nan 8.280 nan 0.000 0.502 65 T N -1.614 113.119 114.554 0.297 0.000 0.541 65 T HA -0.237 4.113 4.350 0.000 0.000 0.774 65 T C 0.908 175.747 174.700 0.231 0.000 0.992 65 T CA 1.286 63.520 62.100 0.224 0.000 4.077 65 T CB -0.987 67.998 68.868 0.194 0.000 2.303 65 T HN 0.761 nan 8.240 nan 0.000 0.398 66 G N 1.805 110.743 108.800 0.231 0.000 3.272 66 G HA2 0.188 4.148 3.960 0.000 0.000 0.220 66 G HA3 0.188 4.148 3.960 0.000 0.000 0.220 66 G C 1.118 176.076 174.900 0.096 0.000 1.130 66 G CA 1.085 46.298 45.100 0.188 0.000 1.657 66 G HN 1.016 nan 8.290 nan 0.000 0.557 67 R N -1.341 119.168 120.500 0.016 0.000 1.706 67 R HA -0.287 4.053 4.340 0.000 0.000 0.091 67 R C 1.381 177.686 176.300 0.008 0.000 0.932 67 R CA 1.634 57.706 56.100 -0.047 0.000 1.944 67 R CB -1.867 28.408 30.300 -0.042 0.000 0.506 67 R HN 0.761 nan 8.270 nan 0.000 0.707 68 A N 2.740 125.588 122.820 0.046 0.000 2.440 68 A HA 0.396 4.716 4.320 0.000 0.000 0.251 68 A C 0.527 178.165 177.584 0.091 0.000 1.089 68 A CA -0.192 51.876 52.037 0.052 0.000 0.779 68 A CB 0.478 19.502 19.000 0.039 0.000 1.022 68 A HN 0.186 nan 8.150 nan 0.000 0.492 69 R N 0.643 121.189 120.500 0.078 0.000 2.637 69 R HA 0.484 4.824 4.340 0.000 0.000 0.269 69 R C -0.395 176.011 176.300 0.177 0.000 1.089 69 R CA 0.248 56.409 56.100 0.102 0.000 1.177 69 R CB 0.424 30.761 30.300 0.063 0.000 1.091 69 R HN 1.113 nan 8.270 nan 0.000 0.540 70 H N -1.878 117.213 119.070 0.035 0.000 2.877 70 H HA 0.252 4.808 4.556 0.000 0.000 0.246 70 H C -0.463 174.887 175.328 0.036 0.000 1.344 70 H CA 0.383 56.439 56.048 0.014 0.000 1.438 70 H CB -0.176 29.573 29.762 -0.021 0.000 1.827 70 H HN 0.551 nan 8.280 nan 0.000 0.459 71 G N 1.236 109.393 108.800 -1.071 0.000 3.083 71 G HA2 0.053 4.013 3.960 0.000 0.000 0.210 71 G HA3 0.053 4.013 3.960 0.000 0.000 0.210 71 G C -0.430 174.040 174.900 -0.717 0.000 1.571 71 G CA 0.292 44.935 45.100 -0.762 0.000 0.727 71 G HN 0.714 nan 8.290 nan 0.000 0.988 72 D N 1.231 121.433 120.400 -0.329 0.000 2.338 72 D HA 0.174 4.814 4.640 0.000 0.000 0.255 72 D C 1.230 177.736 176.300 0.343 0.000 1.237 72 D CA -0.493 53.520 54.000 0.021 0.000 0.883 72 D CB 0.569 41.395 40.800 0.044 0.000 1.087 72 D HN 0.185 nan 8.370 nan 0.000 0.485 73 I N 3.203 123.891 120.570 0.197 0.000 3.434 73 I HA 0.040 4.210 4.170 0.000 0.000 0.308 73 I C 1.405 177.545 176.117 0.038 0.000 1.269 73 I CA 0.348 61.713 61.300 0.108 0.000 1.265 73 I CB -0.301 37.714 38.000 0.026 0.000 1.005 73 I HN 0.574 nan 8.210 nan 0.000 0.554 74 G N 0.700 109.540 108.800 0.066 0.000 2.572 74 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 74 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 74 G C 1.166 176.104 174.900 0.062 0.000 1.133 74 G CA 0.288 45.427 45.100 0.066 0.000 0.791 74 G HN 0.664 nan 8.290 nan 0.000 0.538 75 A N 1.128 123.907 122.820 -0.069 0.000 2.120 75 A HA -0.118 4.202 4.320 0.000 0.000 0.266 75 A C -0.792 176.785 177.584 -0.010 0.000 1.315 75 A CA 0.864 52.756 52.037 -0.241 0.000 0.783 75 A CB -0.974 17.609 19.000 -0.695 0.000 1.083 75 A HN 0.385 nan 8.150 nan 0.000 0.344 76 P HA -0.006 nan 4.420 nan 0.000 0.277 76 P C 0.771 178.145 177.300 0.125 0.000 1.617 76 P CA 0.439 63.622 63.100 0.138 0.000 0.829 76 P CB -0.355 31.388 31.700 0.073 0.000 1.774 77 I N -2.939 117.710 120.570 0.132 0.000 4.187 77 I HA 0.203 4.373 4.170 0.000 0.000 0.326 77 I C 0.491 176.727 176.117 0.200 0.000 1.302 77 I CA -0.579 60.765 61.300 0.074 0.000 1.196 77 I CB -1.163 36.794 38.000 -0.071 0.000 1.095 77 I HN -0.153 nan 8.210 nan 0.000 0.411 78 F N 0.095 120.015 119.950 -0.050 0.000 2.525 78 F HA 0.669 5.196 4.527 0.000 0.000 0.346 78 F C 0.366 176.145 175.800 -0.036 0.000 1.072 78 F CA -1.558 56.416 58.000 -0.044 0.000 1.033 78 F CB 1.223 40.192 39.000 -0.053 0.000 1.324 78 F HN -0.303 nan 8.300 nan 0.000 0.491 79 V N 1.980 121.872 119.914 -0.037 0.000 2.008 79 V HA 0.465 4.585 4.120 0.000 0.000 0.262 79 V C 0.399 176.267 176.094 -0.376 0.000 1.580 79 V CA 1.114 63.316 62.300 -0.162 0.000 1.515 79 V CB -0.710 31.067 31.823 -0.078 0.000 1.474 79 V HN 1.058 nan 8.190 nan 0.000 0.504 80 G N 2.375 110.787 108.800 -0.647 0.000 4.589 80 G HA2 0.184 4.144 3.960 0.000 0.000 0.218 80 G HA3 0.184 4.144 3.960 0.000 0.000 0.218 80 G C 0.355 174.760 174.900 -0.825 0.000 0.678 80 G CA 0.197 44.855 45.100 -0.737 0.000 0.859 80 G HN 0.965 nan 8.290 nan 0.000 0.650 81 G N -0.164 108.179 108.800 -0.763 0.000 2.613 81 G HA2 0.662 4.622 3.960 0.000 0.000 0.303 81 G HA3 0.662 4.622 3.960 0.000 0.000 0.303 81 G C 0.606 175.512 174.900 0.010 0.000 1.312 81 G CA 0.019 45.096 45.100 -0.039 0.000 1.036 81 G HN 0.773 nan 8.290 nan 0.000 0.513 82 G N -2.321 106.525 108.800 0.076 0.000 2.636 82 G HA2 0.445 4.405 3.960 0.000 0.000 0.246 82 G HA3 0.445 4.405 3.960 0.000 0.000 0.246 82 G C 0.125 175.026 174.900 0.001 0.000 1.216 82 G CA 0.503 45.605 45.100 0.004 0.000 0.854 82 G HN 0.743 nan 8.290 nan 0.000 0.572 83 V N 0.266 120.152 119.914 -0.047 0.000 5.538 83 V HA 0.481 4.601 4.120 0.000 0.000 0.108 83 V C 0.037 176.120 176.094 -0.018 0.000 1.027 83 V CA 0.465 62.752 62.300 -0.020 0.000 1.178 83 V CB 0.316 32.126 31.823 -0.021 0.000 1.799 83 V HN 0.754 nan 8.190 nan 0.000 0.592 84 V N -1.209 118.673 119.914 -0.054 0.000 3.230 84 V HA 0.570 4.690 4.120 0.000 0.000 0.302 84 V C -2.061 174.000 176.094 -0.055 0.000 1.421 84 V CA -0.593 61.729 62.300 0.037 0.000 1.065 84 V CB 2.349 34.255 31.823 0.138 0.000 1.097 84 V HN 0.354 nan 8.190 nan 0.000 0.460 85 F N 2.279 122.251 119.950 0.036 0.000 2.309 85 F HA 0.586 5.113 4.527 0.000 0.000 0.366 85 F C 1.192 177.021 175.800 0.048 0.000 1.104 85 F CA 0.001 58.026 58.000 0.041 0.000 1.179 85 F CB 0.786 39.815 39.000 0.049 0.000 1.437 85 F HN 0.556 nan 8.300 nan 0.000 0.528 86 G N 2.717 111.611 108.800 0.156 0.000 2.404 86 G HA2 -0.042 3.918 3.960 0.000 0.000 0.213 86 G HA3 -0.042 3.918 3.960 0.000 0.000 0.213 86 G C -0.410 174.569 174.900 0.132 0.000 1.189 86 G CA 0.550 45.724 45.100 0.122 0.000 0.796 86 G HN 0.449 nan 8.290 nan 0.000 0.532 87 P HA 0.309 nan 4.420 nan 0.000 0.192 87 P C -0.803 176.551 177.300 0.091 0.000 1.127 87 P CA 0.050 63.200 63.100 0.083 0.000 0.797 87 P CB 0.479 32.197 31.700 0.032 0.000 0.717 88 K N -1.061 119.368 120.400 0.049 0.000 3.387 88 K HA -0.017 4.303 4.320 0.000 0.000 0.992 88 K C -2.354 174.203 176.600 -0.072 0.000 1.427 88 K CA 0.090 56.398 56.287 0.034 0.000 1.165 88 K CB -1.406 31.152 32.500 0.097 0.000 3.252 88 K HN 0.193 nan 8.250 nan 0.000 0.133 89 P HA -0.215 nan 4.420 nan 0.000 0.223 89 P C 0.319 177.526 177.300 -0.155 0.000 1.140 89 P CA 0.977 64.024 63.100 -0.089 0.000 0.783 89 P CB 0.196 31.867 31.700 -0.049 0.000 0.759 90 R N 1.715 122.107 120.500 -0.181 0.000 3.572 90 R HA -0.002 4.338 4.340 0.000 0.000 0.186 90 R C 0.582 176.429 176.300 -0.755 0.000 1.727 90 R CA -0.077 55.860 56.100 -0.273 0.000 1.267 90 R CB -2.208 28.030 30.300 -0.103 0.000 1.318 90 R HN -0.134 nan 8.270 nan 0.000 0.718 91 D N 2.259 122.325 120.400 -0.556 0.000 2.368 91 D HA -0.121 4.519 4.640 0.000 0.000 0.250 91 D C -0.702 175.251 176.300 -0.578 0.000 1.142 91 D CA 0.314 53.933 54.000 -0.635 0.000 0.925 91 D CB -0.397 40.233 40.800 -0.284 0.000 0.896 91 D HN 0.417 nan 8.370 nan 0.000 0.525 92 Y N -2.132 118.153 120.300 -0.024 0.000 2.569 92 Y HA -0.255 4.295 4.550 0.000 0.000 0.035 92 Y C 0.415 176.297 175.900 -0.030 0.000 1.759 92 Y CA -0.234 57.869 58.100 0.004 0.000 1.373 92 Y CB -1.935 36.395 38.460 -0.215 0.000 2.021 92 Y HN -0.146 nan 8.280 nan 0.000 0.264 93 S N 4.192 120.095 115.700 0.339 0.000 3.158 93 S HA 0.468 4.938 4.470 0.000 0.000 0.215 93 S C -0.604 174.284 174.600 0.480 0.000 1.359 93 S CA -0.773 57.578 58.200 0.251 0.000 0.974 93 S CB -0.344 62.944 63.200 0.146 0.000 1.336 93 S HN 0.471 nan 8.310 nan 0.000 0.488 94 Y N 0.843 121.196 120.300 0.089 0.000 2.457 94 Y HA 0.755 5.305 4.550 0.000 0.000 0.333 94 Y C 0.961 176.872 175.900 0.017 0.000 1.119 94 Y CA -1.070 57.134 58.100 0.173 0.000 1.143 94 Y CB 1.934 40.717 38.460 0.539 0.000 1.230 94 Y HN 0.369 nan 8.280 nan 0.000 0.469 95 T N 1.324 116.034 114.554 0.260 0.000 2.661 95 T HA 0.455 4.805 4.350 0.000 0.000 0.303 95 T C -1.833 172.952 174.700 0.142 0.000 1.658 95 T CA -0.478 61.688 62.100 0.109 0.000 0.974 95 T CB 1.159 70.043 68.868 0.025 0.000 1.857 95 T HN 0.384 nan 8.240 nan 0.000 0.475 96 L N 0.709 121.985 121.223 0.089 0.000 2.363 96 L HA 0.756 5.096 4.340 0.000 0.000 0.239 96 L C -1.764 175.136 176.870 0.050 0.000 1.172 96 L CA -1.000 53.888 54.840 0.081 0.000 1.126 96 L CB 0.331 42.450 42.059 0.100 0.000 1.616 96 L HN 0.730 nan 8.230 nan 0.000 0.457 97 P HA 0.509 nan 4.420 nan 0.000 0.350 97 P C -0.392 176.931 177.300 0.038 0.000 1.178 97 P CA -0.317 62.804 63.100 0.036 0.000 0.790 97 P CB 2.098 33.817 31.700 0.032 0.000 1.448 98 K N -0.952 119.471 120.400 0.039 0.000 2.352 98 K HA 0.113 4.433 4.320 0.000 0.000 0.194 98 K C 1.736 178.365 176.600 0.049 0.000 1.038 98 K CA 0.148 56.464 56.287 0.048 0.000 1.023 98 K CB 0.248 32.782 32.500 0.057 0.000 0.840 98 K HN 0.276 nan 8.250 nan 0.000 0.519 99 K N 1.773 122.198 120.400 0.041 0.000 2.585 99 K HA -0.084 4.236 4.320 0.000 0.000 0.194 99 K C 1.239 177.854 176.600 0.026 0.000 1.037 99 K CA 0.897 57.205 56.287 0.034 0.000 0.964 99 K CB 0.150 32.666 32.500 0.027 0.000 0.787 99 K HN 0.127 nan 8.250 nan 0.000 0.488 100 V N -4.320 115.613 119.914 0.032 0.000 3.245 100 V HA 0.126 4.246 4.120 0.000 0.000 0.246 100 V C 1.561 177.680 176.094 0.042 0.000 1.487 100 V CA -0.163 62.156 62.300 0.031 0.000 1.154 100 V CB -0.333 31.509 31.823 0.032 0.000 0.971 100 V HN 0.139 nan 8.190 nan 0.000 0.443 101 R N 1.633 122.162 120.500 0.048 0.000 2.472 101 R HA -0.110 4.230 4.340 0.000 0.000 0.221 101 R C 1.298 177.629 176.300 0.051 0.000 1.155 101 R CA 1.621 57.754 56.100 0.055 0.000 1.088 101 R CB -0.106 30.225 30.300 0.052 0.000 0.814 101 R HN 0.718 nan 8.270 nan 0.000 0.489 102 K N -0.480 119.944 120.400 0.040 0.000 2.602 102 K HA 0.149 4.469 4.320 0.000 0.000 0.245 102 K C 1.643 178.258 176.600 0.025 0.000 1.288 102 K CA -0.291 56.011 56.287 0.026 0.000 0.782 102 K CB -0.053 32.452 32.500 0.008 0.000 1.694 102 K HN -0.121 nan 8.250 nan 0.000 0.384 103 K N 1.282 121.692 120.400 0.017 0.000 2.117 103 K HA -0.261 4.059 4.320 0.000 0.000 0.215 103 K C 2.036 178.658 176.600 0.035 0.000 1.053 103 K CA 1.857 58.154 56.287 0.017 0.000 0.935 103 K CB -0.730 31.775 32.500 0.009 0.000 0.719 103 K HN 0.412 nan 8.250 nan 0.000 0.460 104 G N 2.196 111.025 108.800 0.049 0.000 2.838 104 G HA2 -0.324 3.635 3.960 0.000 0.000 0.215 104 G HA3 -0.324 3.635 3.960 0.000 0.000 0.215 104 G C 1.231 176.183 174.900 0.087 0.000 1.327 104 G CA 0.938 46.085 45.100 0.078 0.000 0.802 104 G HN 0.235 nan 8.290 nan 0.000 0.658 105 L N 1.441 122.711 121.223 0.079 0.000 2.261 105 L HA -0.053 4.287 4.340 0.000 0.000 0.216 105 L C 3.056 179.957 176.870 0.052 0.000 1.114 105 L CA 2.233 57.114 54.840 0.069 0.000 0.777 105 L CB -1.345 40.747 42.059 0.056 0.000 0.910 105 L HN 0.393 nan 8.230 nan 0.000 0.440 106 A N 0.332 123.177 122.820 0.042 0.000 1.849 106 A HA -0.361 3.959 4.320 0.000 0.000 0.216 106 A C 2.352 179.960 177.584 0.039 0.000 1.225 106 A CA 2.530 54.585 52.037 0.030 0.000 0.653 106 A CB -0.908 18.103 19.000 0.019 0.000 0.844 106 A HN 0.481 nan 8.150 nan 0.000 0.453 107 M N -0.841 118.788 119.600 0.049 0.000 2.149 107 M HA -0.171 4.309 4.480 0.000 0.000 0.261 107 M C 2.227 178.572 176.300 0.074 0.000 1.064 107 M CA 1.690 57.025 55.300 0.060 0.000 1.102 107 M CB -0.310 32.331 32.600 0.069 0.000 1.369 107 M HN 0.536 nan 8.290 nan 0.000 0.408 108 A N -0.198 122.676 122.820 0.090 0.000 1.841 108 A HA -0.189 4.131 4.320 0.000 0.000 0.216 108 A C 2.003 179.622 177.584 0.058 0.000 1.199 108 A CA 2.486 54.580 52.037 0.094 0.000 0.621 108 A CB -1.479 17.585 19.000 0.106 0.000 0.835 108 A HN 0.516 nan 8.150 nan 0.000 0.445 109 V N -1.837 118.103 119.914 0.043 0.000 2.490 109 V HA -0.074 4.046 4.120 0.000 0.000 0.250 109 V C 2.652 178.761 176.094 0.025 0.000 1.061 109 V CA 1.649 63.965 62.300 0.026 0.000 1.064 109 V CB -1.940 29.894 31.823 0.018 0.000 0.670 109 V HN 0.607 nan 8.190 nan 0.000 0.461 110 A N 1.568 124.406 122.820 0.030 0.000 1.869 110 A HA -0.370 3.950 4.320 0.000 0.000 0.218 110 A C 1.854 179.454 177.584 0.027 0.000 1.203 110 A CA 2.778 54.830 52.037 0.026 0.000 0.638 110 A CB -1.272 17.745 19.000 0.029 0.000 0.831 110 A HN 0.598 nan 8.150 nan 0.000 0.450 111 D N -1.132 119.288 120.400 0.035 0.000 2.218 111 D HA -0.081 4.559 4.640 0.000 0.000 0.204 111 D C 1.766 178.080 176.300 0.025 0.000 0.976 111 D CA 0.791 54.811 54.000 0.033 0.000 0.853 111 D CB -0.031 40.796 40.800 0.045 0.000 0.939 111 D HN 0.204 nan 8.370 nan 0.000 0.481 112 R N 0.228 120.741 120.500 0.022 0.000 2.313 112 R HA 0.259 4.599 4.340 0.000 0.000 0.199 112 R C 1.325 177.629 176.300 0.008 0.000 0.958 112 R CA 0.165 56.272 56.100 0.011 0.000 1.047 112 R CB -0.371 29.933 30.300 0.005 0.000 0.955 112 R HN 0.162 nan 8.270 nan 0.000 0.481 113 A N 1.130 123.958 122.820 0.013 0.000 2.063 113 A HA 0.011 4.331 4.320 0.000 0.000 0.211 113 A C 1.653 179.245 177.584 0.013 0.000 1.177 113 A CA 0.039 52.083 52.037 0.012 0.000 0.759 113 A CB 0.129 19.137 19.000 0.013 0.000 0.857 113 A HN 0.025 nan 8.150 nan 0.000 0.468 114 R N 0.888 121.397 120.500 0.015 0.000 2.285 114 R HA -0.015 4.325 4.340 0.000 0.000 0.213 114 R C 0.731 177.040 176.300 0.015 0.000 1.068 114 R CA 0.843 56.952 56.100 0.015 0.000 1.004 114 R CB -0.442 29.869 30.300 0.018 0.000 0.873 114 R HN 0.546 nan 8.270 nan 0.000 0.467 115 E N 0.183 120.391 120.200 0.013 0.000 2.075 115 E HA 0.101 4.451 4.350 0.000 0.000 0.190 115 E C 0.862 177.471 176.600 0.014 0.000 0.969 115 E CA 1.083 57.490 56.400 0.013 0.000 0.815 115 E CB 0.168 29.873 29.700 0.008 0.000 0.776 115 E HN 0.396 nan 8.360 nan 0.000 0.457 116 G N 1.859 110.665 108.800 0.011 0.000 2.596 116 G HA2 -0.062 3.898 3.960 0.000 0.000 0.233 116 G HA3 -0.062 3.898 3.960 0.000 0.000 0.233 116 G C 0.464 175.368 174.900 0.006 0.000 2.234 116 G CA -0.401 44.706 45.100 0.012 0.000 0.878 116 G HN -0.155 nan 8.290 nan 0.000 0.491 117 K N 0.163 120.565 120.400 0.005 0.000 1.978 117 K HA 0.277 4.597 4.320 0.000 0.000 0.221 117 K C 1.740 178.343 176.600 0.006 0.000 1.036 117 K CA 0.995 57.282 56.287 -0.000 0.000 0.996 117 K CB -0.653 31.848 32.500 0.002 0.000 0.755 117 K HN 0.868 nan 8.250 nan 0.000 0.445 118 L N -2.170 119.060 121.223 0.013 0.000 0.649 118 L HA -0.302 4.038 4.340 0.000 0.000 0.356 118 L C -0.887 175.995 176.870 0.020 0.000 1.024 118 L CA 0.803 55.656 54.840 0.021 0.000 1.223 118 L CB -0.433 41.644 42.059 0.030 0.000 0.103 118 L HN 0.498 nan 8.230 nan 0.000 0.101 119 L N -2.577 118.664 121.223 0.030 0.000 3.566 119 L HA 0.215 4.555 4.340 0.000 0.000 0.217 119 L C 0.285 177.170 176.870 0.025 0.000 1.098 119 L CA 0.271 55.126 54.840 0.023 0.000 1.274 119 L CB -0.987 41.077 42.059 0.009 0.000 1.491 119 L HN 0.542 nan 8.230 nan 0.000 0.707 120 L N 0.328 121.579 121.223 0.047 0.000 2.551 120 L HA -0.354 3.986 4.340 0.000 0.000 0.221 120 L C 1.681 178.553 176.870 0.002 0.000 1.124 120 L CA 2.072 56.936 54.840 0.041 0.000 0.793 120 L CB 0.026 42.122 42.059 0.062 0.000 0.897 120 L HN 0.707 nan 8.230 nan 0.000 0.445 121 V N -2.396 117.511 119.914 -0.012 0.000 1.829 121 V HA -0.330 3.790 4.120 0.000 0.000 0.077 121 V C 0.335 176.386 176.094 -0.071 0.000 0.722 121 V CA 1.722 64.004 62.300 -0.031 0.000 1.573 121 V CB -1.065 30.751 31.823 -0.011 0.000 1.665 121 V HN 0.766 nan 8.190 nan 0.000 0.866 122 E N -1.461 118.694 120.200 -0.076 0.000 4.101 122 E HA 0.526 4.876 4.350 0.000 0.000 0.390 122 E C -0.835 175.699 176.600 -0.111 0.000 1.063 122 E CA 0.734 57.068 56.400 -0.111 0.000 0.740 122 E CB 0.605 30.239 29.700 -0.110 0.000 1.257 122 E HN 1.059 nan 8.360 nan 0.000 0.535 123 A N 3.770 126.497 122.820 -0.156 0.000 2.469 123 A HA 0.828 5.148 4.320 0.000 0.000 0.299 123 A C -1.061 176.333 177.584 -0.318 0.000 1.098 123 A CA -0.649 51.229 52.037 -0.265 0.000 0.737 123 A CB 1.032 19.858 19.000 -0.290 0.000 1.312 123 A HN 0.374 nan 8.150 nan 0.000 0.414 124 F N 0.774 120.314 119.950 -0.684 0.000 2.190 124 F HA 0.652 5.179 4.527 0.000 0.000 0.286 124 F C 1.194 176.618 175.800 -0.625 0.000 1.025 124 F CA 0.760 58.430 58.000 -0.551 0.000 1.135 124 F CB 1.312 40.043 39.000 -0.448 0.000 1.748 124 F HN 0.867 nan 8.300 nan 0.000 0.542 125 A N -0.833 121.443 122.820 -0.907 0.000 2.076 125 A HA 0.494 4.814 4.320 0.000 0.000 0.163 125 A C 0.470 177.760 177.584 -0.490 0.000 2.134 125 A CA 0.747 52.539 52.037 -0.410 0.000 1.550 125 A CB -0.782 18.135 19.000 -0.138 0.000 1.518 125 A HN 1.832 nan 8.150 nan 0.000 0.301 126 G N -1.067 106.914 108.800 -1.364 0.000 2.272 126 G HA2 0.252 4.212 3.960 0.000 0.000 0.068 126 G HA3 0.252 4.212 3.960 0.000 0.000 0.068 126 G C 0.574 175.191 174.900 -0.471 0.000 1.073 126 G CA 0.461 45.113 45.100 -0.747 0.000 1.154 126 G HN 0.867 nan 8.290 nan 0.000 0.429 127 V N 2.179 122.057 119.914 -0.060 0.000 3.383 127 V HA 0.006 4.126 4.120 0.000 0.000 0.272 127 V C 1.716 177.895 176.094 0.141 0.000 1.181 127 V CA 1.997 64.341 62.300 0.072 0.000 1.171 127 V CB -1.651 30.209 31.823 0.061 0.000 0.800 127 V HN 0.688 nan 8.190 nan 0.000 0.515 128 N N -0.335 118.432 118.700 0.112 0.000 2.588 128 N HA -0.274 4.466 4.740 0.000 0.000 0.245 128 N C 1.204 176.668 175.510 -0.076 0.000 1.211 128 N CA 0.703 53.649 53.050 -0.173 0.000 0.760 128 N CB -0.441 37.929 38.487 -0.195 0.000 1.160 128 N HN 0.665 nan 8.380 nan 0.000 0.569 129 G N -0.877 108.186 108.800 0.438 0.000 2.797 129 G HA2 0.077 4.037 3.960 0.000 0.000 0.209 129 G HA3 0.077 4.037 3.960 0.000 0.000 0.209 129 G C 0.038 175.236 174.900 0.496 0.000 1.080 129 G CA -0.205 45.135 45.100 0.400 0.000 0.897 129 G HN 0.038 nan 8.290 nan 0.000 0.641 130 K N 1.926 122.476 120.400 0.249 0.000 2.292 130 K HA 0.486 4.806 4.320 0.000 0.000 0.270 130 K C 1.450 177.056 176.600 -1.657 0.000 1.062 130 K CA -0.122 55.911 56.287 -0.423 0.000 0.916 130 K CB 0.544 32.864 32.500 -0.301 0.000 1.166 130 K HN -0.020 nan 8.250 nan 0.000 0.458 131 T N 3.830 117.842 114.554 -0.904 0.000 2.531 131 T HA -0.367 3.983 4.350 0.000 0.000 0.261 131 T C 1.237 175.465 174.700 -0.786 0.000 1.141 131 T CA 2.439 64.131 62.100 -0.681 0.000 1.176 131 T CB -0.480 68.318 68.868 -0.117 0.000 0.863 131 T HN 0.748 nan 8.240 nan 0.000 0.424 132 K N 1.849 121.980 120.400 -0.449 0.000 1.988 132 K HA -0.336 3.984 4.320 0.000 0.000 0.231 132 K C 2.172 178.600 176.600 -0.288 0.000 1.044 132 K CA 2.276 58.400 56.287 -0.272 0.000 1.013 132 K CB -0.804 31.576 32.500 -0.201 0.000 0.736 132 K HN 0.492 nan 8.250 nan 0.000 0.446 133 E N 0.303 120.285 120.200 -0.365 0.000 2.197 133 E HA -0.261 4.089 4.350 0.000 0.000 0.205 133 E C 1.809 178.384 176.600 -0.043 0.000 1.029 133 E CA 1.795 58.068 56.400 -0.211 0.000 0.828 133 E CB -0.163 29.399 29.700 -0.229 0.000 0.737 133 E HN 0.428 nan 8.360 nan 0.000 0.464 134 F N 0.805 120.735 119.950 -0.034 0.000 2.069 134 F HA -0.186 4.341 4.527 0.000 0.000 0.298 134 F C 2.465 178.304 175.800 0.064 0.000 1.113 134 F CA 1.103 59.089 58.000 -0.024 0.000 1.214 134 F CB -1.356 37.621 39.000 -0.038 0.000 0.978 134 F HN 0.117 nan 8.300 nan 0.000 0.474 135 L N 0.261 121.614 121.223 0.217 0.000 2.127 135 L HA -0.153 4.187 4.340 0.000 0.000 0.211 135 L C 2.464 179.414 176.870 0.133 0.000 1.089 135 L CA 1.386 56.322 54.840 0.161 0.000 0.757 135 L CB -0.584 41.532 42.059 0.095 0.000 0.899 135 L HN 0.134 nan 8.230 nan 0.000 0.434 136 A N -0.420 122.461 122.820 0.101 0.000 2.042 136 A HA -0.298 4.022 4.320 0.000 0.000 0.222 136 A C 2.116 179.785 177.584 0.141 0.000 1.167 136 A CA 1.842 53.931 52.037 0.087 0.000 0.649 136 A CB -1.113 17.928 19.000 0.068 0.000 0.809 136 A HN 0.851 nan 8.150 nan 0.000 0.457 137 W N -0.201 121.121 121.300 0.037 0.000 3.290 137 W HA 0.309 4.969 4.660 0.000 0.000 0.287 137 W C 1.838 178.387 176.519 0.050 0.000 1.288 137 W CA 0.492 57.863 57.345 0.044 0.000 1.725 137 W CB -0.001 29.485 29.460 0.042 0.000 1.103 137 W HN 0.433 nan 8.180 nan 0.000 0.670 138 A N 1.666 124.592 122.820 0.177 0.000 1.872 138 A HA -0.223 4.097 4.320 0.000 0.000 0.214 138 A C 2.108 179.706 177.584 0.023 0.000 1.187 138 A CA 2.038 54.151 52.037 0.127 0.000 0.614 138 A CB -0.599 18.494 19.000 0.154 0.000 0.826 138 A HN 0.349 nan 8.150 nan 0.000 0.442 139 K N -0.228 120.167 120.400 -0.008 0.000 2.021 139 K HA -0.063 4.257 4.320 0.000 0.000 0.205 139 K C 1.662 178.182 176.600 -0.133 0.000 1.047 139 K CA 1.449 57.707 56.287 -0.049 0.000 0.943 139 K CB -0.500 31.980 32.500 -0.034 0.000 0.725 139 K HN 0.410 nan 8.250 nan 0.000 0.439 140 E N 0.502 120.579 120.200 -0.206 0.000 2.510 140 E HA -0.121 4.229 4.350 0.000 0.000 0.202 140 E C 1.201 177.472 176.600 -0.548 0.000 1.072 140 E CA 0.583 56.771 56.400 -0.354 0.000 0.883 140 E CB 0.079 29.538 29.700 -0.403 0.000 0.818 140 E HN 0.523 nan 8.360 nan 0.000 0.548 141 A N -0.630 121.931 122.820 -0.432 0.000 1.993 141 A HA 0.437 4.757 4.320 0.000 0.000 0.202 141 A C 1.658 179.155 177.584 -0.144 0.000 1.461 141 A CA 0.689 52.518 52.037 -0.346 0.000 0.824 141 A CB 0.562 19.410 19.000 -0.253 0.000 1.024 141 A HN 0.335 nan 8.150 nan 0.000 0.507 142 G N -1.362 107.390 108.800 -0.079 0.000 2.407 142 G HA2 0.105 4.065 3.960 0.000 0.000 0.210 142 G HA3 0.105 4.065 3.960 0.000 0.000 0.210 142 G C -0.456 174.465 174.900 0.036 0.000 1.015 142 G CA -0.221 44.864 45.100 -0.024 0.000 0.807 142 G HN 0.253 nan 8.290 nan 0.000 0.539 143 L N 0.576 121.842 121.223 0.073 0.000 2.330 143 L HA 0.881 5.221 4.340 0.000 0.000 0.271 143 L C -0.802 176.165 176.870 0.162 0.000 1.013 143 L CA -0.163 54.783 54.840 0.177 0.000 0.816 143 L CB 1.760 43.964 42.059 0.241 0.000 1.287 143 L HN 0.135 nan 8.230 nan 0.000 0.435 144 D N -0.289 120.216 120.400 0.176 0.000 2.871 144 D HA 0.343 4.983 4.640 0.000 0.000 0.209 144 D C 0.049 175.876 176.300 -0.789 0.000 1.292 144 D CA -0.233 53.697 54.000 -0.117 0.000 0.869 144 D CB 1.793 42.522 40.800 -0.119 0.000 1.663 144 D HN 0.681 nan 8.370 nan 0.000 0.557 145 G N 1.591 109.684 108.800 -1.179 0.000 2.578 145 G HA2 0.222 4.182 3.960 0.000 0.000 0.287 145 G HA3 0.222 4.182 3.960 0.000 0.000 0.287 145 G C 0.633 174.480 174.900 -1.755 0.000 0.568 145 G CA 1.224 45.021 45.100 -2.172 0.000 1.150 145 G HN 0.332 nan 8.290 nan 0.000 0.251 146 S N 1.515 115.980 115.700 -2.059 0.000 6.372 146 S HA 0.002 4.472 4.470 0.000 0.000 0.097 146 S C 1.305 176.221 174.600 0.526 0.000 1.206 146 S CA 0.627 58.600 58.200 -0.377 0.000 1.380 146 S CB -0.512 62.579 63.200 -0.183 0.000 1.932 146 S HN 0.467 nan 8.310 nan 0.000 0.560 147 E N 2.033 122.739 120.200 0.843 0.000 2.465 147 E HA 0.563 4.913 4.350 0.000 0.000 0.191 147 E C 0.241 176.972 176.600 0.217 0.000 1.053 147 E CA 0.381 57.074 56.400 0.489 0.000 0.869 147 E CB 0.378 30.239 29.700 0.268 0.000 0.977 147 E HN 0.332 nan 8.360 nan 0.000 0.483 148 S N -0.773 114.812 115.700 -0.192 0.000 3.535 148 S HA -0.037 4.433 4.470 0.000 0.000 0.851 148 S C -0.235 173.871 174.600 -0.824 0.000 1.248 148 S CA 0.578 57.941 58.200 -1.395 0.000 0.856 148 S CB -0.336 62.484 63.200 -0.632 0.000 0.517 148 S HN 0.775 nan 8.310 nan 0.000 0.312 149 V N 0.200 119.639 119.914 -0.791 0.000 3.221 149 V HA 0.914 5.034 4.120 0.000 0.000 0.299 149 V C -1.703 174.201 176.094 -0.317 0.000 1.594 149 V CA -1.090 60.953 62.300 -0.429 0.000 1.036 149 V CB 1.678 33.287 31.823 -0.357 0.000 1.107 149 V HN 0.899 nan 8.190 nan 0.000 0.476 150 L N 0.535 121.636 121.223 -0.203 0.000 2.656 150 L HA 0.951 5.291 4.340 0.000 0.000 0.252 150 L C -0.912 175.898 176.870 -0.100 0.000 1.129 150 L CA -0.451 54.300 54.840 -0.148 0.000 0.962 150 L CB 1.552 43.525 42.059 -0.144 0.000 1.565 150 L HN 1.277 nan 8.230 nan 0.000 0.389 151 L N -0.683 120.492 121.223 -0.079 0.000 2.992 151 L HA 0.583 4.923 4.340 0.000 0.000 0.252 151 L C -1.995 174.846 176.870 -0.049 0.000 0.983 151 L CA -0.441 54.363 54.840 -0.060 0.000 1.005 151 L CB 1.597 43.618 42.059 -0.063 0.000 1.506 151 L HN 0.262 nan 8.230 nan 0.000 0.414 152 V N 2.585 122.474 119.914 -0.041 0.000 2.293 152 V HA 0.667 4.787 4.120 0.000 0.000 0.275 152 V C -0.205 175.800 176.094 -0.147 0.000 1.021 152 V CA 0.685 62.969 62.300 -0.027 0.000 0.815 152 V CB 1.207 33.080 31.823 0.083 0.000 1.025 152 V HN 1.024 nan 8.190 nan 0.000 0.448 153 T N 2.648 117.108 114.554 -0.157 0.000 3.149 153 T HA 0.335 4.685 4.350 0.000 0.000 0.373 153 T C 1.136 175.672 174.700 -0.273 0.000 1.364 153 T CA 0.152 62.101 62.100 -0.252 0.000 1.110 153 T CB 0.612 69.359 68.868 -0.201 0.000 1.127 153 T HN 0.864 nan 8.240 nan 0.000 0.576 154 G N 3.124 111.593 108.800 -0.551 0.000 2.894 154 G HA2 0.006 3.966 3.960 0.000 0.000 0.203 154 G HA3 0.006 3.966 3.960 0.000 0.000 0.203 154 G C 0.263 175.029 174.900 -0.223 0.000 1.173 154 G CA -0.207 44.633 45.100 -0.433 0.000 0.854 154 G HN 0.911 nan 8.290 nan 0.000 0.510 155 N N -1.859 116.722 118.700 -0.198 0.000 2.346 155 N HA 0.319 5.059 4.740 0.000 0.000 0.289 155 N C 0.525 175.983 175.510 -0.087 0.000 1.027 155 N CA -0.849 52.127 53.050 -0.124 0.000 0.864 155 N CB 1.633 40.029 38.487 -0.152 0.000 1.370 155 N HN 0.088 nan 8.380 nan 0.000 0.481 156 E N 1.292 121.466 120.200 -0.044 0.000 2.169 156 E HA -0.278 4.072 4.350 0.000 0.000 0.202 156 E C 0.880 177.444 176.600 -0.059 0.000 1.016 156 E CA 1.636 58.016 56.400 -0.034 0.000 0.817 156 E CB -0.383 29.310 29.700 -0.012 0.000 0.736 156 E HN 0.581 nan 8.360 nan 0.000 0.462 157 L N 0.312 121.493 121.223 -0.071 0.000 2.091 157 L HA -0.313 4.027 4.340 0.000 0.000 0.246 157 L C 2.422 179.201 176.870 -0.152 0.000 1.105 157 L CA 1.648 56.434 54.840 -0.090 0.000 0.840 157 L CB -1.345 40.655 42.059 -0.097 0.000 0.938 157 L HN 0.091 nan 8.230 nan 0.000 0.443 158 V N -0.019 119.754 119.914 -0.236 0.000 3.026 158 V HA -0.212 3.908 4.120 0.000 0.000 0.265 158 V C 2.650 178.588 176.094 -0.260 0.000 1.121 158 V CA 1.522 63.593 62.300 -0.383 0.000 1.142 158 V CB -0.625 30.953 31.823 -0.408 0.000 0.730 158 V HN 0.390 nan 8.190 nan 0.000 0.503 159 R N 0.127 120.538 120.500 -0.149 0.000 2.060 159 R HA -0.071 4.269 4.340 0.000 0.000 0.225 159 R C 2.339 178.611 176.300 -0.047 0.000 1.155 159 R CA 1.425 57.475 56.100 -0.083 0.000 0.930 159 R CB -0.557 29.713 30.300 -0.049 0.000 0.829 159 R HN 0.303 nan 8.270 nan 0.000 0.433 160 R N 0.792 121.273 120.500 -0.031 0.000 2.425 160 R HA -0.081 4.259 4.340 0.000 0.000 0.206 160 R C 0.843 177.161 176.300 0.031 0.000 1.117 160 R CA 0.736 56.837 56.100 0.003 0.000 1.098 160 R CB 0.027 30.330 30.300 0.004 0.000 0.843 160 R HN 0.317 nan 8.270 nan 0.000 0.480 161 A N -0.601 122.225 122.820 0.011 0.000 2.018 161 A HA 0.312 4.632 4.320 0.000 0.000 0.201 161 A C 1.917 179.637 177.584 0.227 0.000 1.892 161 A CA 0.320 52.432 52.037 0.125 0.000 0.962 161 A CB -0.658 18.228 19.000 -0.189 0.000 1.195 161 A HN 0.308 nan 8.150 nan 0.000 0.615 162 A N 1.000 123.824 122.820 0.007 0.000 2.148 162 A HA -0.122 4.198 4.320 0.000 0.000 0.222 162 A C 1.759 179.409 177.584 0.109 0.000 1.161 162 A CA 2.119 54.204 52.037 0.080 0.000 0.662 162 A CB -0.935 18.043 19.000 -0.035 0.000 0.799 162 A HN 0.889 nan 8.150 nan 0.000 0.466 163 R N -0.917 119.633 120.500 0.085 0.000 3.628 163 R HA -0.338 4.002 4.340 0.000 0.000 0.518 163 R C 0.405 176.738 176.300 0.055 0.000 0.248 163 R CA 1.957 58.097 56.100 0.068 0.000 1.374 163 R CB -1.659 28.689 30.300 0.080 0.000 0.792 163 R HN 0.557 nan 8.270 nan 0.000 0.538 164 N N 2.574 121.311 118.700 0.061 0.000 2.521 164 N HA 0.175 4.915 4.740 0.000 0.000 0.236 164 N C -0.024 175.526 175.510 0.067 0.000 1.067 164 N CA -0.435 52.647 53.050 0.054 0.000 0.939 164 N CB 0.707 39.221 38.487 0.046 0.000 1.201 164 N HN 0.496 nan 8.380 nan 0.000 0.511 165 L N 2.457 123.716 121.223 0.060 0.000 2.990 165 L HA 0.584 4.924 4.340 0.000 0.000 0.231 165 L C -2.383 174.536 176.870 0.082 0.000 1.341 165 L CA -1.774 53.108 54.840 0.069 0.000 1.208 165 L CB -1.271 40.810 42.059 0.037 0.000 1.571 165 L HN 0.310 nan 8.230 nan 0.000 0.453 166 P HA -0.095 nan 4.420 nan 0.000 0.270 166 P C 0.569 178.015 177.300 0.242 0.000 1.223 166 P CA 0.205 63.387 63.100 0.136 0.000 0.785 166 P CB 0.435 32.208 31.700 0.121 0.000 0.923 167 W N 0.386 121.689 121.300 0.004 0.000 3.275 167 W HA -0.252 4.408 4.660 0.000 0.000 0.278 167 W C -0.315 176.206 176.519 0.002 0.000 1.045 167 W CA 1.981 59.328 57.345 0.003 0.000 0.611 167 W CB -1.720 27.742 29.460 0.004 0.000 2.065 167 W HN 0.421 nan 8.180 nan 0.000 1.526 168 V N -4.540 115.363 119.914 -0.019 0.000 3.105 168 V HA 0.769 4.889 4.120 0.000 0.000 0.311 168 V C 0.277 176.310 176.094 -0.101 0.000 1.282 168 V CA -0.330 61.895 62.300 -0.125 0.000 1.065 168 V CB 0.534 32.363 31.823 0.009 0.000 1.136 168 V HN 0.165 nan 8.190 nan 0.000 0.469 169 V N -0.035 119.821 119.914 -0.097 0.000 2.403 169 V HA 0.203 4.323 4.120 0.000 0.000 0.228 169 V C 1.241 177.305 176.094 -0.051 0.000 1.082 169 V CA 1.977 64.227 62.300 -0.084 0.000 1.073 169 V CB 0.011 31.780 31.823 -0.090 0.000 0.696 169 V HN 1.615 nan 8.190 nan 0.000 0.485 170 T N 0.807 115.333 114.554 -0.047 0.000 3.730 170 T HA -0.155 4.196 4.350 0.000 0.000 0.391 170 T C -0.393 174.285 174.700 -0.038 0.000 0.763 170 T CA 0.804 62.879 62.100 -0.041 0.000 2.052 170 T CB -1.419 67.439 68.868 -0.017 0.000 1.751 170 T HN 0.399 nan 8.240 nan 0.000 0.772 171 L N 0.189 121.387 121.223 -0.042 0.000 2.564 171 L HA 0.837 5.177 4.340 0.000 0.000 0.158 171 L C 1.693 178.556 176.870 -0.011 0.000 1.506 171 L CA 1.780 56.609 54.840 -0.018 0.000 3.117 171 L CB -0.453 41.603 42.059 -0.005 0.000 2.996 171 L HN 0.769 nan 8.230 nan 0.000 0.992 172 A N -3.066 119.764 122.820 0.016 0.000 3.570 172 A HA -0.014 4.306 4.320 0.000 0.000 0.199 172 A C -2.171 175.519 177.584 0.176 0.000 1.297 172 A CA 0.194 52.250 52.037 0.032 0.000 1.172 172 A CB -2.304 16.701 19.000 0.008 0.000 0.810 172 A HN 0.387 nan 8.150 nan 0.000 0.390 173 P HA 0.345 nan 4.420 nan 0.000 0.310 173 P C -0.864 176.554 177.300 0.197 0.000 1.309 173 P CA 0.764 63.981 63.100 0.194 0.000 0.753 173 P CB -0.006 31.753 31.700 0.100 0.000 1.491 174 E N -1.077 119.182 120.200 0.099 0.000 2.260 174 E HA 0.484 4.834 4.350 0.000 0.000 0.266 174 E C -0.312 176.309 176.600 0.034 0.000 0.887 174 E CA -0.911 55.526 56.400 0.062 0.000 0.777 174 E CB 1.324 31.010 29.700 -0.022 0.000 1.205 174 E HN 0.609 nan 8.360 nan 0.000 0.414 175 G N 3.139 111.966 108.800 0.046 0.000 2.453 175 G HA2 0.217 4.177 3.960 0.000 0.000 0.184 175 G HA3 0.217 4.177 3.960 0.000 0.000 0.184 175 G C 0.197 175.138 174.900 0.068 0.000 1.342 175 G CA 0.015 45.144 45.100 0.049 0.000 0.771 175 G HN 0.492 nan 8.290 nan 0.000 0.956 176 L N 0.843 122.099 121.223 0.055 0.000 2.344 176 L HA -0.117 4.223 4.340 0.000 0.000 0.542 176 L C -1.928 174.965 176.870 0.039 0.000 1.001 176 L CA 0.417 55.288 54.840 0.052 0.000 1.242 176 L CB -1.236 40.873 42.059 0.084 0.000 1.749 176 L HN 0.377 nan 8.230 nan 0.000 0.902 177 N N 2.945 121.540 118.700 -0.175 0.000 2.672 177 N HA 0.376 5.116 4.740 0.000 0.000 0.295 177 N C 1.202 176.216 175.510 -0.826 0.000 1.924 177 N CA 0.228 52.816 53.050 -0.769 0.000 0.851 177 N CB 0.914 39.029 38.487 -0.620 0.000 1.281 177 N HN 0.418 nan 8.380 nan 0.000 0.494 178 V N -0.905 118.794 119.914 -0.358 0.000 2.231 178 V HA -0.400 3.720 4.120 0.000 0.000 0.250 178 V C 1.820 177.848 176.094 -0.110 0.000 1.058 178 V CA 1.630 63.872 62.300 -0.096 0.000 1.022 178 V CB -1.590 30.319 31.823 0.144 0.000 0.640 178 V HN 0.502 nan 8.190 nan 0.000 0.445 179 Y N 3.436 123.742 120.300 0.011 0.000 2.029 179 Y HA -0.347 4.203 4.550 0.000 0.000 0.269 179 Y C 2.602 178.495 175.900 -0.012 0.000 1.201 179 Y CA 1.615 59.717 58.100 0.003 0.000 1.115 179 Y CB -1.830 36.636 38.460 0.010 0.000 0.945 179 Y HN 0.406 nan 8.280 nan 0.000 0.497 180 D N 0.472 120.773 120.400 -0.165 0.000 2.218 180 D HA -0.172 4.468 4.640 0.000 0.000 0.204 180 D C 1.989 178.210 176.300 -0.132 0.000 0.976 180 D CA 1.055 54.981 54.000 -0.124 0.000 0.853 180 D CB -0.484 40.189 40.800 -0.212 0.000 0.939 180 D HN 0.439 nan 8.370 nan 0.000 0.481 181 I N 2.115 122.585 120.570 -0.166 0.000 2.394 181 I HA -0.194 3.976 4.170 0.000 0.000 0.251 181 I C 2.553 178.623 176.117 -0.079 0.000 1.136 181 I CA 0.579 61.802 61.300 -0.129 0.000 1.425 181 I CB -0.377 37.554 38.000 -0.116 0.000 1.079 181 I HN -0.029 nan 8.210 nan 0.000 0.425 182 V N 0.905 120.795 119.914 -0.041 0.000 2.282 182 V HA -0.240 3.880 4.120 0.000 0.000 0.249 182 V C 2.330 178.406 176.094 -0.031 0.000 1.057 182 V CA 1.569 63.854 62.300 -0.026 0.000 1.032 182 V CB -0.968 30.852 31.823 -0.006 0.000 0.645 182 V HN 0.280 nan 8.190 nan 0.000 0.447 183 R N 1.774 122.259 120.500 -0.024 0.000 2.339 183 R HA 0.146 4.486 4.340 0.000 0.000 0.199 183 R C 1.272 177.552 176.300 -0.034 0.000 1.018 183 R CA 0.949 57.041 56.100 -0.013 0.000 1.036 183 R CB -1.370 28.933 30.300 0.006 0.000 0.899 183 R HN 0.930 nan 8.270 nan 0.000 0.473 184 T N -3.782 110.725 114.554 -0.079 0.000 2.586 184 T HA 0.573 4.923 4.350 0.000 0.000 0.224 184 T C 0.314 174.947 174.700 -0.112 0.000 0.878 184 T CA -0.456 61.555 62.100 -0.148 0.000 1.153 184 T CB 1.908 70.630 68.868 -0.244 0.000 1.777 184 T HN -0.054 nan 8.240 nan 0.000 0.522 185 E N -0.570 119.541 120.200 -0.149 0.000 3.807 185 E HA 0.336 4.686 4.350 0.000 0.000 0.198 185 E C -0.338 176.205 176.600 -0.095 0.000 1.253 185 E CA -0.518 55.827 56.400 -0.091 0.000 1.158 185 E CB -0.000 29.668 29.700 -0.053 0.000 2.770 185 E HN 0.580 nan 8.360 nan 0.000 0.897 186 R N 0.536 120.980 120.500 -0.093 0.000 3.016 186 R HA 0.433 4.773 4.340 0.000 0.000 0.285 186 R C -0.157 176.090 176.300 -0.088 0.000 1.041 186 R CA 0.615 56.673 56.100 -0.070 0.000 1.196 186 R CB -0.015 30.255 30.300 -0.050 0.000 1.160 186 R HN 0.388 nan 8.270 nan 0.000 0.530 187 L N -1.914 119.276 121.223 -0.055 0.000 3.170 187 L HA 0.412 4.752 4.340 0.000 0.000 0.286 187 L C -1.836 175.020 176.870 -0.023 0.000 1.006 187 L CA -0.843 53.965 54.840 -0.054 0.000 0.993 187 L CB 1.926 43.950 42.059 -0.058 0.000 1.549 187 L HN 0.334 nan 8.230 nan 0.000 0.387 188 V N 1.338 121.237 119.914 -0.024 0.000 3.147 188 V HA 0.602 4.722 4.120 0.000 0.000 0.306 188 V C -0.728 175.354 176.094 -0.020 0.000 1.209 188 V CA -0.471 61.822 62.300 -0.013 0.000 1.023 188 V CB 2.056 33.874 31.823 -0.007 0.000 1.059 188 V HN 0.757 nan 8.190 nan 0.000 0.435 189 M N 1.755 121.346 119.600 -0.015 0.000 2.716 189 M HA 0.557 5.037 4.480 0.000 0.000 0.307 189 M C -1.463 174.809 176.300 -0.047 0.000 1.223 189 M CA -0.550 54.745 55.300 -0.009 0.000 0.871 189 M CB 2.185 34.799 32.600 0.023 0.000 1.739 189 M HN 0.789 nan 8.290 nan 0.000 0.475 190 D N 4.196 124.560 120.400 -0.061 0.000 2.493 190 D HA 0.331 4.971 4.640 0.000 0.000 0.235 190 D C -0.610 175.694 176.300 0.008 0.000 1.117 190 D CA -0.085 53.814 54.000 -0.169 0.000 0.930 190 D CB 0.260 40.722 40.800 -0.563 0.000 1.010 190 D HN 0.796 nan 8.370 nan 0.000 0.514 191 L N 2.301 123.537 121.223 0.022 0.000 0.653 191 L HA -0.264 4.076 4.340 0.000 0.000 0.357 191 L C 1.004 177.952 176.870 0.131 0.000 1.005 191 L CA 0.041 54.931 54.840 0.083 0.000 1.221 191 L CB 0.142 42.274 42.059 0.122 0.000 0.046 191 L HN 0.406 nan 8.230 nan 0.000 0.116 192 D N 2.354 122.810 120.400 0.093 0.000 2.149 192 D HA -0.141 4.499 4.640 0.000 0.000 0.198 192 D C 1.665 178.035 176.300 0.116 0.000 0.990 192 D CA 2.062 56.112 54.000 0.083 0.000 0.839 192 D CB 0.220 41.048 40.800 0.046 0.000 0.948 192 D HN 0.664 nan 8.370 nan 0.000 0.460 193 A N 0.403 123.307 122.820 0.141 0.000 1.908 193 A HA -0.169 4.151 4.320 0.000 0.000 0.218 193 A C 2.377 180.075 177.584 0.190 0.000 1.181 193 A CA 1.393 53.525 52.037 0.160 0.000 0.627 193 A CB -1.528 17.564 19.000 0.153 0.000 0.818 193 A HN 0.590 nan 8.150 nan 0.000 0.445 194 W N 1.433 122.754 121.300 0.035 0.000 2.355 194 W HA -0.250 4.410 4.660 0.000 0.000 0.309 194 W C 2.280 178.822 176.519 0.038 0.000 1.206 194 W CA 2.238 59.601 57.345 0.029 0.000 1.284 194 W CB -0.221 29.245 29.460 0.011 0.000 1.145 194 W HN 0.762 nan 8.180 nan 0.000 0.502 195 E N 0.563 120.902 120.200 0.232 0.000 2.065 195 E HA -0.243 4.107 4.350 0.000 0.000 0.201 195 E C 0.546 177.188 176.600 0.069 0.000 1.016 195 E CA 1.899 58.374 56.400 0.125 0.000 0.818 195 E CB -0.600 29.157 29.700 0.095 0.000 0.749 195 E HN -0.121 nan 8.360 nan 0.000 0.453 196 V N 0.734 120.712 119.914 0.106 0.000 5.540 196 V HA 0.072 4.192 4.120 0.000 0.000 0.235 196 V C -0.513 175.821 176.094 0.399 0.000 1.012 196 V CA -0.351 62.090 62.300 0.234 0.000 1.458 196 V CB -1.260 30.715 31.823 0.253 0.000 0.288 196 V HN 0.722 nan 8.190 nan 0.000 0.438 197 F N 0.000 119.943 119.950 -0.011 0.000 2.286 197 F HA 0.000 4.527 4.527 0.000 0.000 0.279 197 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 197 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574