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 3e3i_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXLA DHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 1.655 122.069 120.400 0.024 0.000 2.158 2 D HA -0.120 4.520 4.640 0.000 0.000 0.197 2 D C 1.785 178.104 176.300 0.032 0.000 0.995 2 D CA 1.383 55.398 54.000 0.026 0.000 0.846 2 D CB 0.110 40.920 40.800 0.017 0.000 0.941 2 D HN 0.417 nan 8.370 nan 0.000 0.456 3 K N 0.088 120.503 120.400 0.025 0.000 2.057 3 K HA -0.090 4.230 4.320 0.000 0.000 0.207 3 K C 1.944 178.561 176.600 0.028 0.000 1.049 3 K CA 0.683 56.981 56.287 0.018 0.000 0.931 3 K CB -0.002 32.501 32.500 0.005 0.000 0.714 3 K HN 0.185 nan 8.250 nan 0.000 0.440 4 I N 1.623 122.223 120.570 0.050 0.000 2.439 4 I HA -0.192 3.978 4.170 0.000 0.000 0.251 4 I C 1.895 178.127 176.117 0.193 0.000 1.139 4 I CA 1.358 62.710 61.300 0.088 0.000 1.438 4 I CB -0.641 37.429 38.000 0.116 0.000 1.085 4 I HN 0.144 nan 8.210 nan 0.000 0.427 5 K N 0.396 120.889 120.400 0.156 0.000 2.057 5 K HA -0.241 4.079 4.320 0.000 0.000 0.207 5 K C 2.119 178.809 176.600 0.150 0.000 1.049 5 K CA 1.308 57.692 56.287 0.162 0.000 0.931 5 K CB -0.148 32.399 32.500 0.078 0.000 0.714 5 K HN 0.104 nan 8.250 nan 0.000 0.440 6 Q N 1.240 121.095 119.800 0.092 0.000 2.123 6 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 6 Q C 1.844 177.882 176.000 0.064 0.000 0.966 6 Q CA 1.073 56.917 55.803 0.069 0.000 0.845 6 Q CB -0.133 28.628 28.738 0.037 0.000 0.907 6 Q HN 0.330 nan 8.270 nan 0.000 0.439 7 L N -0.804 120.438 121.223 0.032 0.000 1.994 7 L HA -0.160 4.180 4.340 0.000 0.000 0.208 7 L C 1.757 178.606 176.870 -0.035 0.000 1.071 7 L CA 1.352 56.164 54.840 -0.048 0.000 0.745 7 L CB -0.299 41.680 42.059 -0.134 0.000 0.892 7 L HN 0.250 nan 8.230 nan 0.000 0.431 8 F N 0.072 120.047 119.950 0.043 0.000 2.202 8 F HA -0.240 4.288 4.527 0.000 0.000 0.301 8 F C 2.524 178.388 175.800 0.106 0.000 1.082 8 F CA 1.327 59.369 58.000 0.070 0.000 1.313 8 F CB -0.797 38.231 39.000 0.046 0.000 1.024 8 F HN 0.186 nan 8.300 nan 0.000 0.495 9 A N -0.040 122.931 122.820 0.252 0.000 1.897 9 A HA -0.158 4.162 4.320 0.000 0.000 0.215 9 A C 2.125 179.832 177.584 0.206 0.000 1.181 9 A CA 1.641 53.798 52.037 0.200 0.000 0.620 9 A CB -0.680 18.392 19.000 0.121 0.000 0.821 9 A HN 0.315 nan 8.150 nan 0.000 0.443 10 N N 0.765 119.552 118.700 0.144 0.000 2.025 10 N HA -0.193 4.547 4.740 0.000 0.000 0.194 10 N C 1.736 177.355 175.510 0.182 0.000 1.044 10 N CA 1.554 54.677 53.050 0.121 0.000 0.851 10 N CB -0.761 37.752 38.487 0.043 0.000 1.036 10 N HN 0.679 nan 8.380 nan 0.000 0.422 11 N N -0.002 118.800 118.700 0.170 0.000 2.069 11 N HA -0.231 4.509 4.740 0.000 0.000 0.191 11 N C 1.850 177.548 175.510 0.313 0.000 1.031 11 N CA 1.126 54.324 53.050 0.246 0.000 0.852 11 N CB -0.317 38.264 38.487 0.157 0.000 1.018 11 N HN 0.292 nan 8.380 nan 0.000 0.423 12 Y N 1.490 121.908 120.300 0.196 0.000 2.128 12 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 12 Y C 3.058 179.023 175.900 0.108 0.000 1.154 12 Y CA 2.298 60.486 58.100 0.147 0.000 1.149 12 Y CB -0.757 37.780 38.460 0.128 0.000 0.976 12 Y HN 0.097 nan 8.280 nan 0.000 0.505 13 S N -0.540 115.305 115.700 0.242 0.000 2.356 13 S HA -0.266 4.204 4.470 0.000 0.000 0.223 13 S C 1.859 176.497 174.600 0.063 0.000 1.032 13 S CA 1.541 59.827 58.200 0.144 0.000 1.005 13 S CB -0.973 62.337 63.200 0.182 0.000 0.867 13 S HN 0.731 nan 8.310 nan 0.000 0.449 14 W N 2.204 123.487 121.300 -0.029 0.000 2.354 14 W HA -0.022 4.638 4.660 0.000 0.000 0.315 14 W C 2.423 178.893 176.519 -0.082 0.000 1.206 14 W CA 1.842 59.159 57.345 -0.046 0.000 1.290 14 W CB -0.997 28.442 29.460 -0.034 0.000 1.152 14 W HN 0.333 nan 8.180 nan 0.000 0.489 15 A N -0.077 122.525 122.820 -0.362 0.000 1.902 15 A HA -0.248 4.072 4.320 0.000 0.000 0.217 15 A C 1.921 179.172 177.584 -0.554 0.000 1.181 15 A CA 2.060 53.684 52.037 -0.688 0.000 0.623 15 A CB -1.049 17.772 19.000 -0.299 0.000 0.818 15 A HN 0.468 nan 8.150 nan 0.000 0.443 16 Q N -0.163 119.347 119.800 -0.484 0.000 2.119 16 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 16 Q C 2.155 177.982 176.000 -0.288 0.000 0.972 16 Q CA 1.930 57.481 55.803 -0.420 0.000 0.847 16 Q CB -0.277 28.147 28.738 -0.523 0.000 0.903 16 Q HN 0.678 nan 8.270 nan 0.000 0.433 17 R N -0.932 119.408 120.500 -0.268 0.000 2.070 17 R HA -0.159 4.181 4.340 0.000 0.000 0.233 17 R C 1.995 178.143 176.300 -0.253 0.000 1.137 17 R CA 1.753 57.733 56.100 -0.200 0.000 0.945 17 R CB -0.284 29.936 30.300 -0.133 0.000 0.845 17 R HN 0.273 nan 8.270 nan 0.000 0.430 18 M N 1.247 120.591 119.600 -0.427 0.000 2.106 18 M HA -0.202 4.278 4.480 0.000 0.000 0.259 18 M C 2.153 178.285 176.300 -0.281 0.000 1.068 18 M CA 1.892 56.941 55.300 -0.419 0.000 1.100 18 M CB -0.262 31.897 32.600 -0.736 0.000 1.351 18 M HN 0.107 nan 8.290 nan 0.000 0.404 19 K N -0.035 120.193 120.400 -0.286 0.000 2.057 19 K HA -0.173 4.147 4.320 0.000 0.000 0.206 19 K C 1.394 177.911 176.600 -0.138 0.000 1.050 19 K CA 1.656 57.824 56.287 -0.198 0.000 0.935 19 K CB -0.162 32.214 32.500 -0.205 0.000 0.715 19 K HN 0.593 nan 8.250 nan 0.000 0.439 20 E N -0.179 119.940 120.200 -0.134 0.000 2.403 20 E HA 0.045 4.396 4.350 0.000 0.000 0.188 20 E C -0.233 176.322 176.600 -0.076 0.000 1.056 20 E CA -0.078 56.267 56.400 -0.090 0.000 0.892 20 E CB 0.430 30.083 29.700 -0.078 0.000 1.049 20 E HN 0.251 nan 8.360 nan 0.000 0.465 30 A N -0.232 122.665 122.820 0.129 0.000 2.067 30 A HA -0.112 4.209 4.320 0.000 0.000 0.219 30 A C 1.538 179.185 177.584 0.105 0.000 1.158 30 A CA 1.935 54.035 52.037 0.104 0.000 0.661 30 A CB -0.654 18.389 19.000 0.071 0.000 0.801 30 A HN 0.577 nan 8.150 nan 0.000 0.452 31 D N -0.680 119.803 120.400 0.138 0.000 2.312 31 D HA -0.032 4.608 4.640 0.000 0.000 0.211 31 D C 0.363 176.632 176.300 -0.051 0.000 0.964 31 D CA 0.808 54.842 54.000 0.057 0.000 0.877 31 D CB -0.156 40.683 40.800 0.064 0.000 0.924 31 D HN 0.609 nan 8.370 nan 0.000 0.515 32 H N 0.200 119.313 119.070 0.072 0.000 2.328 32 H HA 0.197 4.753 4.556 0.000 0.000 0.230 32 H C 0.530 175.907 175.328 0.081 0.000 1.481 32 H CA -0.111 55.994 56.048 0.095 0.000 1.306 32 H CB 0.871 30.700 29.762 0.112 0.000 1.531 32 H HN 0.013 nan 8.280 nan 0.000 0.533 33 Q N 0.664 120.532 119.800 0.114 0.000 2.331 33 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 33 Q C 0.076 176.108 176.000 0.054 0.000 0.944 33 Q CA 0.840 56.694 55.803 0.085 0.000 0.892 33 Q CB 0.765 29.534 28.738 0.051 0.000 0.983 33 Q HN 0.278 nan 8.270 nan 0.000 0.482 34 T N 2.566 117.125 114.554 0.008 0.000 2.786 34 T HA 0.404 4.754 4.350 0.000 0.000 0.283 34 T C -2.620 171.987 174.700 -0.155 0.000 0.992 34 T CA -1.566 60.477 62.100 -0.096 0.000 0.954 34 T CB 1.687 70.439 68.868 -0.194 0.000 0.934 34 T HN 0.034 nan 8.240 nan 0.000 0.440 35 P HA 0.290 nan 4.420 nan 0.000 0.274 35 P C -0.328 176.847 177.300 -0.209 0.000 1.246 35 P CA -0.306 62.815 63.100 0.036 0.000 0.795 35 P CB 1.017 32.844 31.700 0.213 0.000 1.006 36 H N -2.051 117.091 119.070 0.119 0.000 3.058 36 H HA 0.307 4.863 4.556 0.000 0.000 0.266 36 H C -0.583 174.537 175.328 -0.346 0.000 1.135 36 H CA 0.185 56.137 56.048 -0.159 0.000 1.174 36 H CB 0.021 29.610 29.762 -0.289 0.000 1.581 36 H HN 0.345 nan 8.280 nan 0.000 0.553 37 Y N 0.173 120.653 120.300 0.299 0.000 2.492 37 Y HA 0.332 4.882 4.550 0.000 0.000 0.346 37 Y C -1.074 175.016 175.900 0.318 0.000 0.997 37 Y CA -1.438 56.856 58.100 0.322 0.000 1.025 37 Y CB 1.925 40.591 38.460 0.344 0.000 1.263 37 Y HN -0.121 nan 8.280 nan 0.000 0.454 38 L N 3.782 125.267 121.223 0.436 0.000 2.272 38 L HA 0.438 4.779 4.340 0.000 0.000 0.289 38 L C -1.358 175.745 176.870 0.390 0.000 1.032 38 L CA -0.729 54.362 54.840 0.418 0.000 0.810 38 L CB 0.710 42.957 42.059 0.314 0.000 1.205 38 L HN 0.780 nan 8.230 nan 0.000 0.422 39 W N 8.430 129.844 121.300 0.191 0.000 2.294 39 W HA 0.455 5.115 4.660 0.000 0.000 0.314 39 W C -1.433 175.150 176.519 0.107 0.000 1.044 39 W CA -0.791 56.622 57.345 0.113 0.000 1.284 39 W CB 1.281 30.793 29.460 0.086 0.000 1.231 39 W HN 0.425 nan 8.180 nan 0.000 0.419 40 I N 6.323 126.851 120.570 -0.071 0.000 2.339 40 I HA 0.550 4.720 4.170 0.000 0.000 0.290 40 I C 0.262 176.322 176.117 -0.095 0.000 0.994 40 I CA -0.189 61.128 61.300 0.029 0.000 1.191 40 I CB 1.031 39.063 38.000 0.053 0.000 1.343 40 I HN 0.411 nan 8.210 nan 0.000 0.458 41 A N 4.939 127.789 122.820 0.049 0.000 2.534 41 A HA 0.618 4.938 4.320 0.000 0.000 0.300 41 A C -1.407 176.247 177.584 0.116 0.000 1.223 41 A CA -0.495 51.597 52.037 0.093 0.000 0.666 41 A CB 1.308 20.495 19.000 0.312 0.000 1.316 41 A HN 0.663 nan 8.150 nan 0.000 0.468 42 C N -0.113 119.293 119.300 0.175 0.000 2.401 42 C HA 0.574 5.035 4.460 0.000 0.000 0.365 42 C C 1.937 176.977 174.990 0.082 0.000 1.250 42 C CA 0.335 59.448 59.018 0.159 0.000 2.131 42 C CB 0.626 28.553 27.740 0.311 0.000 2.445 42 C HN 0.798 nan 8.230 nan 0.000 0.550 43 S N 2.432 118.155 115.700 0.037 0.000 2.419 43 S HA -0.136 4.334 4.470 0.000 0.000 0.233 43 S C 1.384 175.984 174.600 -0.001 0.000 1.016 43 S CA 1.473 59.665 58.200 -0.013 0.000 0.974 43 S CB -0.266 62.904 63.200 -0.049 0.000 0.786 43 S HN 0.840 nan 8.310 nan 0.000 0.492 44 D N 1.201 121.626 120.400 0.040 0.000 2.158 44 D HA -0.101 4.539 4.640 0.000 0.000 0.197 44 D C 0.996 177.256 176.300 -0.066 0.000 0.995 44 D CA 1.066 55.072 54.000 0.011 0.000 0.846 44 D CB -0.483 40.366 40.800 0.082 0.000 0.941 44 D HN 0.321 nan 8.370 nan 0.000 0.456 45 S N -0.178 115.473 115.700 -0.083 0.000 3.447 45 S HA -0.247 4.223 4.470 0.000 0.000 0.371 45 S C 1.215 175.771 174.600 -0.073 0.000 0.951 45 S CA 0.182 58.346 58.200 -0.059 0.000 1.269 45 S CB -0.479 62.693 63.200 -0.047 0.000 0.919 45 S HN 0.178 nan 8.310 nan 0.000 0.516 46 R N 0.474 120.908 120.500 -0.109 0.000 2.070 46 R HA 0.060 4.400 4.340 0.000 0.000 0.227 46 R C 1.003 177.307 176.300 0.007 0.000 1.147 46 R CA 1.630 57.709 56.100 -0.035 0.000 0.924 46 R CB -0.804 29.481 30.300 -0.024 0.000 0.827 46 R HN 0.451 nan 8.270 nan 0.000 0.431 47 V N 4.351 124.295 119.914 0.050 0.000 2.350 47 V HA 0.225 4.345 4.120 0.000 0.000 0.276 47 V C -2.166 173.821 176.094 -0.179 0.000 1.028 47 V CA -1.952 60.273 62.300 -0.124 0.000 0.860 47 V CB 1.268 32.908 31.823 -0.304 0.000 0.990 47 V HN 0.128 nan 8.190 nan 0.000 0.453 48 P HA 0.129 nan 4.420 nan 0.000 0.269 48 P C 0.760 177.868 177.300 -0.319 0.000 1.209 48 P CA -0.016 62.961 63.100 -0.207 0.000 0.776 48 P CB 0.825 32.408 31.700 -0.195 0.000 0.876 49 A N 2.641 125.198 122.820 -0.438 0.000 1.978 49 A HA -0.232 4.088 4.320 0.000 0.000 0.220 49 A C 1.824 179.020 177.584 -0.646 0.000 1.170 49 A CA 1.751 53.286 52.037 -0.836 0.000 0.636 49 A CB -0.995 17.154 19.000 -1.419 0.000 0.810 49 A HN 0.551 nan 8.150 nan 0.000 0.448 50 E N -0.328 119.611 120.200 -0.436 0.000 2.106 50 E HA -0.126 4.224 4.350 0.000 0.000 0.192 50 E C 1.995 178.431 176.600 -0.274 0.000 0.984 50 E CA 1.482 57.690 56.400 -0.321 0.000 0.806 50 E CB -0.163 29.393 29.700 -0.241 0.000 0.750 50 E HN 0.692 nan 8.360 nan 0.000 0.458 51 K N 0.263 120.503 120.400 -0.266 0.000 2.103 51 K HA -0.029 4.292 4.320 0.000 0.000 0.204 51 K C 1.873 178.324 176.600 -0.248 0.000 1.052 51 K CA 0.691 56.841 56.287 -0.229 0.000 0.945 51 K CB -0.006 32.368 32.500 -0.210 0.000 0.722 51 K HN 0.065 nan 8.250 nan 0.000 0.443 52 L N 0.220 121.261 121.223 -0.304 0.000 2.056 52 L HA -0.143 4.197 4.340 0.000 0.000 0.207 52 L C 2.434 179.175 176.870 -0.215 0.000 1.078 52 L CA 1.812 56.484 54.840 -0.281 0.000 0.749 52 L CB -0.518 41.363 42.059 -0.296 0.000 0.901 52 L HN 0.419 nan 8.230 nan 0.000 0.433 53 T N -5.051 109.346 114.554 -0.261 0.000 3.037 53 T HA -0.038 4.312 4.350 0.000 0.000 0.251 53 T C 1.062 175.654 174.700 -0.180 0.000 1.079 53 T CA 0.147 62.122 62.100 -0.208 0.000 1.067 53 T CB -0.329 68.362 68.868 -0.295 0.000 0.948 53 T HN 0.406 nan 8.240 nan 0.000 0.496 54 N N 1.004 119.593 118.700 -0.185 0.000 2.708 54 N HA -0.149 4.591 4.740 0.000 0.000 0.251 54 N C -0.586 174.848 175.510 -0.126 0.000 1.017 54 N CA -0.109 52.855 53.050 -0.144 0.000 0.742 54 N CB -1.177 37.242 38.487 -0.113 0.000 0.943 54 N HN 0.553 nan 8.380 nan 0.000 0.539 55 L N 0.707 121.837 121.223 -0.155 0.000 2.468 55 L HA 0.217 4.558 4.340 0.000 0.000 0.254 55 L C 0.778 177.588 176.870 -0.101 0.000 1.171 55 L CA -0.539 54.229 54.840 -0.120 0.000 0.809 55 L CB 0.440 42.402 42.059 -0.161 0.000 1.155 55 L HN 0.213 nan 8.230 nan 0.000 0.473 56 E N 1.139 121.293 120.200 -0.078 0.000 2.392 56 E HA 0.129 4.479 4.350 0.000 0.000 0.264 56 E C -2.301 174.180 176.600 -0.199 0.000 1.024 56 E CA -1.320 54.967 56.400 -0.188 0.000 0.903 56 E CB -0.188 29.316 29.700 -0.326 0.000 0.963 56 E HN 0.235 nan 8.360 nan 0.000 0.432 57 P HA -0.001 nan 4.420 nan 0.000 0.265 57 P C 0.689 177.940 177.300 -0.081 0.000 1.187 57 P CA 1.079 64.104 63.100 -0.125 0.000 0.766 57 P CB 0.552 32.200 31.700 -0.087 0.000 0.820 58 G N 2.100 110.912 108.800 0.021 0.000 2.199 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 58 G C 1.062 176.071 174.900 0.182 0.000 0.982 58 G CA -0.107 45.061 45.100 0.114 0.000 0.632 58 G HN 0.501 nan 8.290 nan 0.000 0.529 59 E N -0.282 120.025 120.200 0.179 0.000 2.285 59 E HA 0.181 4.531 4.350 0.000 0.000 0.194 59 E C 1.332 178.162 176.600 0.384 0.000 0.997 59 E CA 0.415 57.011 56.400 0.326 0.000 0.845 59 E CB 0.127 30.035 29.700 0.348 0.000 0.782 59 E HN 0.613 nan 8.360 nan 0.000 0.491 60 L N 0.628 122.001 121.223 0.250 0.000 2.317 60 L HA 0.330 4.670 4.340 0.000 0.000 0.281 60 L C -0.457 176.607 176.870 0.323 0.000 1.024 60 L CA -0.802 54.202 54.840 0.273 0.000 0.810 60 L CB 1.070 43.171 42.059 0.070 0.000 1.240 60 L HN -0.144 nan 8.230 nan 0.000 0.427 61 F N 3.431 123.508 119.950 0.212 0.000 2.444 61 F HA 0.619 5.146 4.527 0.000 0.000 0.342 61 F C -0.534 175.402 175.800 0.226 0.000 1.121 61 F CA -0.597 57.517 58.000 0.189 0.000 0.997 61 F CB 1.442 40.554 39.000 0.186 0.000 1.130 61 F HN -0.012 nan 8.300 nan 0.000 0.454 62 V N 5.287 125.109 119.914 -0.153 0.000 2.656 62 V HA 0.348 4.468 4.120 0.000 0.000 0.307 62 V C -1.235 174.847 176.094 -0.019 0.000 1.051 62 V CA -0.820 61.502 62.300 0.036 0.000 0.893 62 V CB 1.728 33.574 31.823 0.038 0.000 0.999 62 V HN 0.753 nan 8.190 nan 0.000 0.426 63 H N 4.087 123.171 119.070 0.023 0.000 2.538 63 H HA 0.745 5.302 4.556 0.000 0.000 0.353 63 H C -0.615 174.754 175.328 0.068 0.000 1.109 63 H CA -0.679 55.376 56.048 0.011 0.000 1.192 63 H CB 1.390 31.175 29.762 0.038 0.000 1.555 63 H HN 0.607 nan 8.280 nan 0.000 0.518 64 R N 3.514 123.692 120.500 -0.537 0.000 2.628 64 R HA 0.361 4.701 4.340 0.000 0.000 0.288 64 R C -1.034 174.957 176.300 -0.516 0.000 0.980 64 R CA -1.054 54.827 56.100 -0.364 0.000 0.891 64 R CB 1.564 31.782 30.300 -0.137 0.000 1.188 64 R HN 0.896 nan 8.270 nan 0.000 0.450 65 N N -1.123 117.420 118.700 -0.262 0.000 2.853 65 N HA 0.225 4.965 4.740 0.000 0.000 0.258 65 N C -1.172 174.356 175.510 0.031 0.000 1.444 65 N CA -0.896 52.068 53.050 -0.143 0.000 0.837 65 N CB 0.936 39.433 38.487 0.017 0.000 1.489 65 N HN 0.111 nan 8.380 nan 0.000 0.529 66 V N 0.476 120.401 119.914 0.018 0.000 2.450 66 V HA 0.419 4.539 4.120 0.000 0.000 0.281 66 V C 1.103 177.405 176.094 0.348 0.000 1.019 66 V CA 0.594 62.976 62.300 0.137 0.000 1.062 66 V CB -0.544 31.302 31.823 0.039 0.000 0.979 66 V HN 1.219 nan 8.190 nan 0.000 0.477 67 A N 5.343 128.289 122.820 0.210 0.000 2.905 67 A HA -0.201 4.119 4.320 0.000 0.000 0.260 67 A C 0.941 178.608 177.584 0.138 0.000 1.398 67 A CA 0.677 52.801 52.037 0.146 0.000 0.840 67 A CB -2.171 16.901 19.000 0.120 0.000 1.059 67 A HN 2.032 nan 8.150 nan 0.000 0.647 68 N N -1.791 117.009 118.700 0.167 0.000 2.686 68 N HA -0.241 4.499 4.740 0.000 0.000 0.261 68 N C -0.250 175.322 175.510 0.103 0.000 1.001 68 N CA 1.624 54.750 53.050 0.127 0.000 0.764 68 N CB -1.522 37.014 38.487 0.081 0.000 0.898 68 N HN 0.928 nan 8.380 nan 0.000 0.544 69 Q N -0.131 119.762 119.800 0.155 0.000 2.227 69 Q HA 0.557 4.897 4.340 0.000 0.000 0.245 69 Q C -0.091 175.924 176.000 0.025 0.000 0.926 69 Q CA -0.763 55.051 55.803 0.019 0.000 0.895 69 Q CB 2.103 30.753 28.738 -0.147 0.000 1.230 69 Q HN 0.228 nan 8.270 nan 0.000 0.450 70 V N 3.841 123.704 119.914 -0.086 0.000 2.276 70 V HA 0.293 4.414 4.120 0.000 0.000 0.268 70 V C -0.209 175.728 176.094 -0.262 0.000 1.032 70 V CA -0.327 61.909 62.300 -0.106 0.000 0.810 70 V CB 0.412 32.190 31.823 -0.075 0.000 1.060 70 V HN 0.637 nan 8.190 nan 0.000 0.446 71 I N 3.783 124.149 120.570 -0.341 0.000 2.474 71 I HA 0.234 4.404 4.170 0.000 0.000 0.287 71 I C 1.719 177.630 176.117 -0.343 0.000 1.048 71 I CA -0.434 60.529 61.300 -0.561 0.000 1.383 71 I CB 0.930 38.485 38.000 -0.740 0.000 1.412 71 I HN 0.600 nan 8.210 nan 0.000 0.531 72 H N 3.277 122.213 119.070 -0.224 0.000 2.390 72 H HA -0.124 4.432 4.556 0.000 0.000 0.298 72 H C 1.519 176.778 175.328 -0.116 0.000 1.106 72 H CA 1.975 57.935 56.048 -0.148 0.000 1.297 72 H CB -0.354 29.340 29.762 -0.113 0.000 1.375 72 H HN 0.659 nan 8.280 nan 0.000 0.509 73 T N -1.563 113.003 114.554 0.019 0.000 3.266 73 T HA 0.115 4.465 4.350 0.000 0.000 0.278 73 T C -0.042 174.695 174.700 0.062 0.000 1.010 73 T CA -0.538 61.585 62.100 0.039 0.000 0.909 73 T CB 0.044 68.958 68.868 0.078 0.000 1.122 73 T HN -0.016 nan 8.240 nan 0.000 0.536 74 D N 0.632 121.050 120.400 0.030 0.000 2.396 74 D HA 0.292 4.932 4.640 0.000 0.000 0.225 74 D C 0.432 176.799 176.300 0.112 0.000 1.121 74 D CA -1.270 52.803 54.000 0.121 0.000 0.853 74 D CB 0.229 41.112 40.800 0.139 0.000 1.043 74 D HN 0.152 nan 8.370 nan 0.000 0.500 75 F N 3.513 123.492 119.950 0.048 0.000 2.234 75 F HA -0.154 4.373 4.527 0.000 0.000 0.299 75 F C 2.070 177.871 175.800 0.003 0.000 1.087 75 F CA 0.829 58.842 58.000 0.021 0.000 1.340 75 F CB 0.083 39.098 39.000 0.026 0.000 1.031 75 F HN 0.409 nan 8.300 nan 0.000 0.500 76 N N 0.202 119.047 118.700 0.243 0.000 2.013 76 N HA -0.261 4.480 4.740 0.000 0.000 0.195 76 N C 2.237 177.702 175.510 -0.075 0.000 1.051 76 N CA 1.976 55.098 53.050 0.121 0.000 0.851 76 N CB -1.126 37.447 38.487 0.145 0.000 1.044 76 N HN 0.418 nan 8.380 nan 0.000 0.422 77 C N 1.049 120.249 119.300 -0.167 0.000 2.432 77 C HA 0.071 4.531 4.460 0.000 0.000 0.277 77 C C 2.909 177.780 174.990 -0.198 0.000 1.249 77 C CA 0.275 59.056 59.018 -0.394 0.000 1.725 77 C CB -1.391 26.239 27.740 -0.184 0.000 2.028 77 C HN 0.502 nan 8.230 nan 0.000 0.477 78 L N 0.589 121.731 121.223 -0.135 0.000 2.079 78 L HA -0.124 4.216 4.340 0.000 0.000 0.210 78 L C 2.771 179.561 176.870 -0.133 0.000 1.081 78 L CA 1.882 56.629 54.840 -0.155 0.000 0.752 78 L CB -1.113 40.812 42.059 -0.222 0.000 0.896 78 L HN 0.383 nan 8.230 nan 0.000 0.433 79 S N -0.292 115.348 115.700 -0.100 0.000 2.368 79 S HA -0.135 4.335 4.470 0.000 0.000 0.225 79 S C 2.075 176.716 174.600 0.068 0.000 1.030 79 S CA 1.078 59.279 58.200 0.000 0.000 0.999 79 S CB -0.165 63.102 63.200 0.113 0.000 0.844 79 S HN 0.169 nan 8.310 nan 0.000 0.459 80 V N 1.424 121.360 119.914 0.037 0.000 2.343 80 V HA -0.140 3.980 4.120 0.000 0.000 0.247 80 V C 2.297 178.519 176.094 0.214 0.000 1.051 80 V CA 1.421 63.825 62.300 0.173 0.000 1.036 80 V CB -0.715 31.130 31.823 0.036 0.000 0.654 80 V HN 0.332 nan 8.190 nan 0.000 0.451 81 V N -0.233 119.718 119.914 0.061 0.000 2.295 81 V HA -0.289 3.831 4.120 0.000 0.000 0.246 81 V C 2.508 178.601 176.094 -0.002 0.000 1.049 81 V CA 2.258 64.572 62.300 0.023 0.000 1.024 81 V CB -0.677 31.115 31.823 -0.052 0.000 0.648 81 V HN 0.554 nan 8.190 nan 0.000 0.447 82 Q N -0.809 118.985 119.800 -0.011 0.000 2.079 82 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 82 Q C 2.216 178.227 176.000 0.017 0.000 0.974 82 Q CA 2.017 57.802 55.803 -0.029 0.000 0.840 82 Q CB -0.348 28.364 28.738 -0.045 0.000 0.898 82 Q HN 0.733 nan 8.270 nan 0.000 0.430 83 Y N 0.769 121.044 120.300 -0.042 0.000 2.145 83 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 83 Y C 2.231 178.031 175.900 -0.166 0.000 1.145 83 Y CA 2.114 60.175 58.100 -0.065 0.000 1.148 83 Y CB -0.554 37.912 38.460 0.010 0.000 0.981 83 Y HN 0.191 nan 8.280 nan 0.000 0.507 84 A N -0.794 121.974 122.820 -0.087 0.000 1.883 84 A HA -0.182 4.138 4.320 0.000 0.000 0.217 84 A C 2.340 179.783 177.584 -0.235 0.000 1.186 84 A CA 2.338 54.228 52.037 -0.246 0.000 0.624 84 A CB -1.320 17.680 19.000 -0.001 0.000 0.822 84 A HN 0.344 nan 8.150 nan 0.000 0.444 85 V N 0.098 119.917 119.914 -0.159 0.000 2.302 85 V HA -0.136 3.984 4.120 0.000 0.000 0.243 85 V C 1.973 177.962 176.094 -0.175 0.000 1.036 85 V CA 2.159 64.363 62.300 -0.160 0.000 1.020 85 V CB -0.641 31.091 31.823 -0.153 0.000 0.657 85 V HN 0.480 nan 8.190 nan 0.000 0.453 86 D N -0.682 119.617 120.400 -0.168 0.000 2.271 86 D HA 0.002 4.642 4.640 0.000 0.000 0.206 86 D C 1.851 178.038 176.300 -0.188 0.000 0.967 86 D CA 0.823 54.733 54.000 -0.149 0.000 0.867 86 D CB 0.511 41.248 40.800 -0.106 0.000 0.960 86 D HN 0.335 nan 8.370 nan 0.000 0.509 87 V N 0.264 119.999 119.914 -0.299 0.000 2.721 87 V HA 0.046 4.166 4.120 0.000 0.000 0.236 87 V C 2.307 178.138 176.094 -0.440 0.000 1.116 87 V CA 0.300 62.364 62.300 -0.392 0.000 1.148 87 V CB -0.088 31.371 31.823 -0.607 0.000 0.886 87 V HN 0.065 nan 8.190 nan 0.000 0.490 88 L N 0.135 121.009 121.223 -0.581 0.000 2.376 88 L HA 0.059 4.400 4.340 0.000 0.000 0.219 88 L C 0.846 177.528 176.870 -0.313 0.000 1.133 88 L CA 0.438 54.995 54.840 -0.471 0.000 0.816 88 L CB -0.412 41.299 42.059 -0.581 0.000 0.933 88 L HN 0.337 nan 8.230 nan 0.000 0.449 89 K N 0.281 120.523 120.400 -0.264 0.000 3.071 89 K HA -0.176 4.144 4.320 0.000 0.000 0.265 89 K C -0.064 176.432 176.600 -0.173 0.000 1.060 89 K CA 0.700 56.875 56.287 -0.186 0.000 0.767 89 K CB -2.439 29.974 32.500 -0.145 0.000 1.241 89 K HN 0.347 nan 8.250 nan 0.000 0.486 90 I N 1.195 121.651 120.570 -0.191 0.000 2.648 90 I HA -0.091 4.079 4.170 0.000 0.000 0.284 90 I C 1.660 177.690 176.117 -0.144 0.000 1.153 90 I CA 0.593 61.802 61.300 -0.151 0.000 1.426 90 I CB 0.386 38.323 38.000 -0.105 0.000 1.381 90 I HN 0.160 nan 8.210 nan 0.000 0.571 91 E N 4.381 124.452 120.200 -0.215 0.000 2.476 91 E HA 0.107 4.457 4.350 0.000 0.000 0.199 91 E C -0.585 175.716 176.600 -0.498 0.000 1.021 91 E CA 0.199 56.386 56.400 -0.354 0.000 0.907 91 E CB 0.389 29.809 29.700 -0.466 0.000 0.974 91 E HN 0.495 nan 8.360 nan 0.000 0.489 92 H N 0.153 119.276 119.070 0.088 0.000 2.782 92 H HA 0.397 4.953 4.556 0.000 0.000 0.347 92 H C -0.589 174.857 175.328 0.197 0.000 1.038 92 H CA -0.537 55.633 56.048 0.203 0.000 1.255 92 H CB 1.337 31.236 29.762 0.228 0.000 1.623 92 H HN -0.055 nan 8.280 nan 0.000 0.525 93 I N 4.638 125.382 120.570 0.291 0.000 2.406 93 I HA 0.341 4.511 4.170 0.000 0.000 0.290 93 I C -0.095 176.077 176.117 0.091 0.000 0.999 93 I CA -0.534 60.867 61.300 0.168 0.000 1.124 93 I CB 1.743 39.782 38.000 0.065 0.000 1.289 93 I HN 0.312 nan 8.210 nan 0.000 0.441 94 I N 6.869 127.399 120.570 -0.067 0.000 2.406 94 I HA 0.420 4.590 4.170 0.000 0.000 0.290 94 I C -0.312 175.484 176.117 -0.536 0.000 0.999 94 I CA -0.485 60.544 61.300 -0.452 0.000 1.124 94 I CB 1.949 39.497 38.000 -0.753 0.000 1.289 94 I HN 0.373 nan 8.210 nan 0.000 0.441 95 I N 5.731 126.009 120.570 -0.487 0.000 2.315 95 I HA 0.271 4.441 4.170 0.000 0.000 0.291 95 I C -0.460 175.391 176.117 -0.443 0.000 1.006 95 I CA -0.345 60.725 61.300 -0.384 0.000 1.265 95 I CB 1.398 39.289 38.000 -0.183 0.000 1.387 95 I HN 0.544 nan 8.210 nan 0.000 0.475 96 C N 6.039 125.072 119.300 -0.445 0.000 2.322 96 C HA 0.799 5.259 4.460 0.000 0.000 0.324 96 C C 0.655 175.670 174.990 0.041 0.000 1.249 96 C CA -0.167 58.724 59.018 -0.212 0.000 1.453 96 C CB -0.061 27.483 27.740 -0.327 0.000 2.145 96 C HN 0.957 nan 8.230 nan 0.000 0.466 97 G N 3.170 112.020 108.800 0.084 0.000 2.552 97 G HA2 0.782 4.742 3.960 0.000 0.000 0.318 97 G HA3 0.782 4.742 3.960 0.000 0.000 0.318 97 G C -1.172 173.752 174.900 0.040 0.000 1.240 97 G CA -0.349 44.791 45.100 0.066 0.000 1.002 97 G HN 1.084 nan 8.290 nan 0.000 0.493 98 H N -3.078 115.864 119.070 -0.213 0.000 3.064 98 H HA 0.600 5.157 4.556 0.000 0.000 0.352 98 H C -0.062 175.093 175.328 -0.288 0.000 1.260 98 H CA -0.468 55.279 56.048 -0.502 0.000 1.160 98 H CB 0.702 30.009 29.762 -0.758 0.000 1.879 98 H HN 0.701 nan 8.280 nan 0.000 0.544 99 T N -0.181 114.211 114.554 -0.270 0.000 2.813 99 T HA 0.146 4.496 4.350 0.000 0.000 0.297 99 T C 0.624 175.271 174.700 -0.089 0.000 1.036 99 T CA 0.047 62.043 62.100 -0.174 0.000 1.044 99 T CB 0.332 69.159 68.868 -0.067 0.000 0.993 99 T HN 1.032 nan 8.240 nan 0.000 0.535 100 N N -0.774 117.907 118.700 -0.032 0.000 2.738 100 N HA -0.181 4.559 4.740 0.000 0.000 0.249 100 N C -0.471 175.107 175.510 0.113 0.000 1.047 100 N CA 0.577 53.702 53.050 0.126 0.000 0.707 100 N CB -1.792 36.770 38.487 0.124 0.000 0.937 100 N HN 0.946 nan 8.380 nan 0.000 0.545 101 C N -0.311 118.918 119.300 -0.118 0.000 2.415 101 C HA 0.735 5.195 4.460 0.000 0.000 0.369 101 C C 2.231 177.251 174.990 0.050 0.000 1.279 101 C CA 0.070 58.975 59.018 -0.187 0.000 1.886 101 C CB -0.022 27.369 27.740 -0.582 0.000 2.468 101 C HN 0.588 nan 8.230 nan 0.000 0.553 102 G N 4.092 112.974 108.800 0.137 0.000 2.408 102 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 102 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 102 G C 1.550 176.505 174.900 0.092 0.000 1.150 102 G CA 1.046 46.229 45.100 0.137 0.000 0.776 102 G HN 1.069 nan 8.290 nan 0.000 0.542 103 G N 1.216 110.056 108.800 0.066 0.000 2.446 103 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 103 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 103 G C 1.656 176.554 174.900 -0.002 0.000 1.168 103 G CA 0.924 46.061 45.100 0.063 0.000 0.771 103 G HN 0.289 nan 8.290 nan 0.000 0.551 104 I N 0.779 121.289 120.570 -0.101 0.000 2.226 104 I HA -0.109 4.061 4.170 0.000 0.000 0.245 104 I C 2.471 178.440 176.117 -0.246 0.000 1.100 104 I CA 1.012 62.183 61.300 -0.215 0.000 1.374 104 I CB -1.346 36.448 38.000 -0.344 0.000 1.057 104 I HN 0.217 nan 8.210 nan 0.000 0.413 105 H N 0.846 119.848 119.070 -0.113 0.000 2.321 105 H HA -0.065 4.491 4.556 0.000 0.000 0.300 105 H C 2.259 177.534 175.328 -0.089 0.000 1.087 105 H CA 1.751 57.734 56.048 -0.109 0.000 1.319 105 H CB -0.245 29.474 29.762 -0.071 0.000 1.379 105 H HN 0.292 nan 8.280 nan 0.000 0.501 106 A N 1.268 124.133 122.820 0.074 0.000 1.908 106 A HA -0.153 4.167 4.320 0.000 0.000 0.218 106 A C 2.735 180.329 177.584 0.017 0.000 1.181 106 A CA 2.009 54.074 52.037 0.048 0.000 0.627 106 A CB -0.942 18.096 19.000 0.062 0.000 0.818 106 A HN 0.459 nan 8.150 nan 0.000 0.445 107 A N -0.656 122.156 122.820 -0.014 0.000 1.908 107 A HA -0.177 4.143 4.320 0.000 0.000 0.218 107 A C 2.246 179.765 177.584 -0.109 0.000 1.181 107 A CA 2.016 54.035 52.037 -0.030 0.000 0.627 107 A CB -0.522 18.447 19.000 -0.052 0.000 0.818 107 A HN 0.563 nan 8.150 nan 0.000 0.445 108 M N -0.589 118.849 119.600 -0.270 0.000 2.388 108 M HA 0.128 4.608 4.480 0.000 0.000 0.265 108 M C 1.281 177.489 176.300 -0.154 0.000 1.088 108 M CA 0.468 55.457 55.300 -0.519 0.000 1.134 108 M CB -0.295 31.912 32.600 -0.656 0.000 1.384 108 M HN 0.398 nan 8.290 nan 0.000 0.447 109 A N 0.506 123.305 122.820 -0.036 0.000 2.366 109 A HA -0.017 4.303 4.320 0.000 0.000 0.249 109 A C 0.897 178.529 177.584 0.080 0.000 1.084 109 A CA -0.183 51.877 52.037 0.038 0.000 0.794 109 A CB 0.195 19.216 19.000 0.035 0.000 1.034 109 A HN 0.306 nan 8.150 nan 0.000 0.491 110 D N 0.107 120.560 120.400 0.089 0.000 2.271 110 D HA -0.014 4.626 4.640 0.000 0.000 0.206 110 D C 0.112 176.453 176.300 0.069 0.000 0.967 110 D CA 0.490 54.547 54.000 0.095 0.000 0.867 110 D CB 0.053 40.907 40.800 0.091 0.000 0.960 110 D HN 0.561 nan 8.370 nan 0.000 0.509 111 K N 1.798 122.230 120.400 0.054 0.000 2.550 111 K HA -0.089 4.231 4.320 0.000 0.000 0.280 111 K C 0.198 176.825 176.600 0.045 0.000 0.987 111 K CA 0.394 56.707 56.287 0.043 0.000 1.048 111 K CB 0.501 33.022 32.500 0.035 0.000 0.879 111 K HN 0.056 nan 8.250 nan 0.000 0.491 112 D N 3.738 124.162 120.400 0.039 0.000 2.316 112 D HA 0.052 4.692 4.640 0.000 0.000 0.245 112 D C 0.388 176.709 176.300 0.035 0.000 1.171 112 D CA -0.068 53.956 54.000 0.039 0.000 0.856 112 D CB 0.745 41.565 40.800 0.034 0.000 1.090 112 D HN 0.387 nan 8.370 nan 0.000 0.476 113 L N 3.215 124.462 121.223 0.040 0.000 2.607 113 L HA 0.262 4.602 4.340 0.000 0.000 0.228 113 L C 1.481 178.371 176.870 0.033 0.000 1.123 113 L CA 0.110 54.971 54.840 0.035 0.000 0.890 113 L CB -0.067 42.016 42.059 0.040 0.000 1.103 113 L HN 0.671 nan 8.230 nan 0.000 0.468 114 G N 0.152 108.975 108.800 0.037 0.000 2.418 114 G HA2 -0.285 3.675 3.960 0.000 0.000 0.206 114 G HA3 -0.285 3.675 3.960 0.000 0.000 0.206 114 G C 0.123 175.051 174.900 0.046 0.000 1.202 114 G CA -0.112 45.008 45.100 0.034 0.000 1.061 114 G HN -0.080 nan 8.290 nan 0.000 0.563 115 L N 0.373 121.622 121.223 0.043 0.000 2.021 115 L HA 0.006 4.346 4.340 0.000 0.000 0.215 115 L C 2.730 179.654 176.870 0.092 0.000 1.074 115 L CA 3.171 58.046 54.840 0.058 0.000 0.760 115 L CB -0.656 41.427 42.059 0.039 0.000 0.889 115 L HN 0.837 nan 8.230 nan 0.000 0.433 116 I N -0.073 120.545 120.570 0.079 0.000 2.530 116 I HA -0.304 3.867 4.170 0.000 0.000 0.257 116 I C 1.961 178.182 176.117 0.174 0.000 1.179 116 I CA 1.286 62.660 61.300 0.125 0.000 1.440 116 I CB -0.619 37.425 38.000 0.073 0.000 1.087 116 I HN 0.390 nan 8.210 nan 0.000 0.440 117 N N 0.972 119.743 118.700 0.119 0.000 2.223 117 N HA -0.160 4.580 4.740 0.000 0.000 0.185 117 N C 1.529 177.104 175.510 0.107 0.000 1.016 117 N CA 1.272 54.385 53.050 0.105 0.000 0.863 117 N CB -0.412 38.118 38.487 0.071 0.000 0.983 117 N HN 0.478 nan 8.380 nan 0.000 0.429 118 N N -0.308 118.464 118.700 0.120 0.000 2.142 118 N HA -0.181 4.559 4.740 0.000 0.000 0.186 118 N C 1.596 177.194 175.510 0.147 0.000 1.023 118 N CA 0.650 53.759 53.050 0.098 0.000 0.852 118 N CB -0.462 38.091 38.487 0.109 0.000 0.998 118 N HN 0.468 nan 8.380 nan 0.000 0.424 119 W N 2.241 123.577 121.300 0.061 0.000 2.338 119 W HA -0.081 4.579 4.660 0.000 0.000 0.304 119 W C 1.315 177.917 176.519 0.140 0.000 1.212 119 W CA 0.817 58.235 57.345 0.121 0.000 1.264 119 W CB -0.095 29.418 29.460 0.088 0.000 1.142 119 W HN 0.022 nan 8.180 nan 0.000 0.512 120 L N 0.447 121.785 121.223 0.190 0.000 2.554 120 L HA -0.101 4.239 4.340 0.000 0.000 0.226 120 L C 2.366 179.253 176.870 0.029 0.000 1.137 120 L CA -0.071 54.827 54.840 0.096 0.000 0.863 120 L CB -0.658 41.486 42.059 0.143 0.000 0.985 120 L HN -0.067 nan 8.230 nan 0.000 0.451 121 L N -0.600 120.606 121.223 -0.029 0.000 2.191 121 L HA -0.231 4.109 4.340 0.000 0.000 0.212 121 L C 2.713 179.504 176.870 -0.132 0.000 1.103 121 L CA 0.940 55.727 54.840 -0.088 0.000 0.769 121 L CB -0.594 41.368 42.059 -0.162 0.000 0.908 121 L HN 0.425 nan 8.230 nan 0.000 0.438 122 H N -0.408 118.606 119.070 -0.094 0.000 2.353 122 H HA -0.118 4.438 4.556 0.000 0.000 0.300 122 H C 2.374 177.674 175.328 -0.047 0.000 1.090 122 H CA 1.564 57.543 56.048 -0.116 0.000 1.327 122 H CB 0.012 29.617 29.762 -0.261 0.000 1.383 122 H HN 0.385 nan 8.280 nan 0.000 0.508 123 I N 0.576 121.188 120.570 0.071 0.000 2.394 123 I HA -0.199 3.971 4.170 0.000 0.000 0.251 123 I C 2.567 178.781 176.117 0.162 0.000 1.136 123 I CA 0.812 62.159 61.300 0.077 0.000 1.425 123 I CB -0.145 37.869 38.000 0.022 0.000 1.079 123 I HN 0.118 nan 8.210 nan 0.000 0.425 124 R N 0.613 121.219 120.500 0.176 0.000 2.115 124 R HA -0.143 4.197 4.340 0.000 0.000 0.230 124 R C 1.787 178.271 176.300 0.306 0.000 1.111 124 R CA 1.291 57.584 56.100 0.322 0.000 0.976 124 R CB -0.258 30.197 30.300 0.258 0.000 0.870 124 R HN 0.335 nan 8.270 nan 0.000 0.445 125 D N 0.799 121.309 120.400 0.183 0.000 2.117 125 D HA -0.142 4.498 4.640 0.000 0.000 0.197 125 D C 1.848 178.306 176.300 0.263 0.000 0.987 125 D CA 1.127 55.234 54.000 0.179 0.000 0.829 125 D CB -0.136 40.726 40.800 0.104 0.000 0.961 125 D HN 0.205 nan 8.370 nan 0.000 0.460 126 I N -0.187 120.541 120.570 0.263 0.000 2.286 126 I HA -0.232 3.938 4.170 0.000 0.000 0.248 126 I C 2.255 178.631 176.117 0.432 0.000 1.115 126 I CA 0.593 62.086 61.300 0.321 0.000 1.392 126 I CB -0.110 38.045 38.000 0.259 0.000 1.065 126 I HN 0.115 nan 8.210 nan 0.000 0.418 127 W N 1.331 122.736 121.300 0.174 0.000 2.342 127 W HA -0.291 4.369 4.660 0.000 0.000 0.297 127 W C 2.310 178.930 176.519 0.169 0.000 1.213 127 W CA 1.281 58.717 57.345 0.152 0.000 1.251 127 W CB -0.715 28.810 29.460 0.109 0.000 1.136 127 W HN 0.198 nan 8.180 nan 0.000 0.526 128 F N 1.438 121.418 119.950 0.052 0.000 2.234 128 F HA -0.018 4.510 4.527 0.000 0.000 0.296 128 F C 2.491 178.256 175.800 -0.058 0.000 1.089 128 F CA 2.223 60.156 58.000 -0.113 0.000 1.343 128 F CB -0.714 38.220 39.000 -0.110 0.000 1.040 128 F HN -0.196 nan 8.300 nan 0.000 0.498 129 K N -0.470 119.977 120.400 0.078 0.000 2.089 129 K HA -0.225 4.095 4.320 0.000 0.000 0.210 129 K C 0.754 177.107 176.600 -0.413 0.000 1.048 129 K CA 1.935 58.123 56.287 -0.166 0.000 0.926 129 K CB -0.357 32.062 32.500 -0.135 0.000 0.714 129 K HN 0.412 nan 8.250 nan 0.000 0.448 130 H N -1.554 117.513 119.070 -0.006 0.000 2.472 130 H HA 0.141 4.697 4.556 0.000 0.000 0.287 130 H C 1.198 176.514 175.328 -0.020 0.000 1.112 130 H CA 0.258 56.307 56.048 0.001 0.000 1.021 130 H CB 0.906 30.705 29.762 0.062 0.000 1.635 130 H HN 0.387 nan 8.280 nan 0.000 0.559 131 G N 0.081 108.819 108.800 -0.104 0.000 2.422 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 131 G C 1.478 176.334 174.900 -0.074 0.000 1.146 131 G CA 0.341 45.337 45.100 -0.174 0.000 0.769 131 G HN 0.455 nan 8.290 nan 0.000 0.547 132 H N 0.358 119.342 119.070 -0.142 0.000 2.270 132 H HA -0.021 4.536 4.556 0.000 0.000 0.299 132 H C 2.522 177.834 175.328 -0.027 0.000 1.077 132 H CA 1.578 57.574 56.048 -0.088 0.000 1.294 132 H CB -0.252 29.454 29.762 -0.093 0.000 1.371 132 H HN 0.284 nan 8.280 nan 0.000 0.491 133 L N 0.581 121.874 121.223 0.117 0.000 1.990 133 L HA -0.236 4.104 4.340 0.000 0.000 0.213 133 L C 2.606 179.496 176.870 0.034 0.000 1.072 133 L CA 1.479 56.365 54.840 0.076 0.000 0.755 133 L CB -0.404 41.725 42.059 0.117 0.000 0.889 133 L HN 0.257 nan 8.230 nan 0.000 0.432 134 L N -0.485 120.787 121.223 0.081 0.000 2.141 134 L HA -0.107 4.233 4.340 0.000 0.000 0.209 134 L C 2.577 179.496 176.870 0.082 0.000 1.094 134 L CA 1.057 55.969 54.840 0.121 0.000 0.763 134 L CB -0.930 41.299 42.059 0.282 0.000 0.908 134 L HN 0.417 nan 8.230 nan 0.000 0.437 135 G N -0.289 108.516 108.800 0.008 0.000 2.448 135 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 135 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 135 G C 1.650 176.511 174.900 -0.065 0.000 1.127 135 G CA 0.420 45.497 45.100 -0.037 0.000 0.766 135 G HN 0.282 nan 8.290 nan 0.000 0.552 136 K N -1.077 119.265 120.400 -0.097 0.000 2.432 136 K HA 0.199 4.519 4.320 0.000 0.000 0.196 136 K C 0.179 176.759 176.600 -0.034 0.000 1.038 136 K CA -0.339 55.896 56.287 -0.088 0.000 0.986 136 K CB 0.055 32.489 32.500 -0.111 0.000 0.782 136 K HN 0.150 nan 8.250 nan 0.000 0.485 137 L N 0.447 121.664 121.223 -0.010 0.000 2.375 137 L HA 0.164 4.504 4.340 0.000 0.000 0.271 137 L C 0.187 177.063 176.870 0.010 0.000 1.107 137 L CA 0.156 54.997 54.840 0.003 0.000 0.806 137 L CB 1.486 43.554 42.059 0.014 0.000 1.146 137 L HN -0.136 nan 8.230 nan 0.000 0.447 138 S N 3.943 119.647 115.700 0.007 0.000 2.558 138 S HA 0.056 4.526 4.470 0.000 0.000 0.291 138 S C -1.519 173.094 174.600 0.021 0.000 1.306 138 S CA -0.719 57.488 58.200 0.011 0.000 1.056 138 S CB 0.554 63.759 63.200 0.008 0.000 0.836 138 S HN 0.511 nan 8.310 nan 0.000 0.504 139 P HA -0.174 nan 4.420 nan 0.000 0.216 139 P C 1.325 178.643 177.300 0.031 0.000 1.154 139 P CA 1.152 64.275 63.100 0.038 0.000 0.865 139 P CB -0.019 31.704 31.700 0.038 0.000 0.789 140 E N -0.267 119.948 120.200 0.024 0.000 2.516 140 E HA -0.142 4.208 4.350 0.000 0.000 0.199 140 E C 0.969 177.580 176.600 0.017 0.000 1.069 140 E CA 1.029 57.444 56.400 0.024 0.000 0.876 140 E CB -0.494 29.218 29.700 0.020 0.000 0.843 140 E HN 0.217 nan 8.360 nan 0.000 0.530 141 K N 0.626 121.031 120.400 0.009 0.000 2.353 141 K HA 0.219 4.539 4.320 0.000 0.000 0.195 141 K C 1.851 178.440 176.600 -0.018 0.000 1.031 141 K CA -0.147 56.138 56.287 -0.003 0.000 1.079 141 K CB 0.453 32.952 32.500 -0.002 0.000 0.857 141 K HN 0.104 nan 8.250 nan 0.000 0.535 142 R N 0.832 121.323 120.500 -0.015 0.000 2.073 142 R HA 0.019 4.359 4.340 0.000 0.000 0.229 142 R C 2.305 178.536 176.300 -0.115 0.000 1.120 142 R CA 1.233 57.313 56.100 -0.032 0.000 0.967 142 R CB -0.308 29.997 30.300 0.009 0.000 0.862 142 R HN 0.098 nan 8.270 nan 0.000 0.436 143 A N 1.668 124.398 122.820 -0.150 0.000 1.873 143 A HA -0.231 4.089 4.320 0.000 0.000 0.218 143 A C 1.548 178.983 177.584 -0.249 0.000 1.193 143 A CA 2.070 53.932 52.037 -0.292 0.000 0.629 143 A CB -0.509 18.263 19.000 -0.380 0.000 0.826 143 A HN 0.174 nan 8.150 nan 0.000 0.447 144 D N -1.423 118.883 120.400 -0.156 0.000 2.183 144 D HA -0.081 4.559 4.640 0.000 0.000 0.203 144 D C 1.798 178.034 176.300 -0.107 0.000 0.969 144 D CA 1.390 55.313 54.000 -0.129 0.000 0.842 144 D CB -0.274 40.481 40.800 -0.075 0.000 0.957 144 D HN 0.395 nan 8.370 nan 0.000 0.484 145 M N 0.404 119.951 119.600 -0.088 0.000 2.099 145 M HA -0.078 4.403 4.480 0.000 0.000 0.262 145 M C 1.780 178.023 176.300 -0.094 0.000 1.067 145 M CA 1.053 56.310 55.300 -0.073 0.000 1.124 145 M CB -0.553 32.021 32.600 -0.043 0.000 1.353 145 M HN 0.048 nan 8.290 nan 0.000 0.410 146 L N -0.222 120.931 121.223 -0.116 0.000 2.079 146 L HA -0.157 4.183 4.340 0.000 0.000 0.210 146 L C 2.004 178.793 176.870 -0.135 0.000 1.081 146 L CA 2.244 57.008 54.840 -0.127 0.000 0.752 146 L CB -1.400 40.532 42.059 -0.212 0.000 0.896 146 L HN 0.422 nan 8.230 nan 0.000 0.433 147 T N -0.424 114.029 114.554 -0.168 0.000 2.720 147 T HA -0.211 4.139 4.350 0.000 0.000 0.268 147 T C 1.884 176.521 174.700 -0.105 0.000 1.037 147 T CA 1.866 63.868 62.100 -0.163 0.000 1.144 147 T CB -0.124 68.619 68.868 -0.210 0.000 0.864 147 T HN 0.390 nan 8.240 nan 0.000 0.444 148 K N 0.469 120.816 120.400 -0.087 0.000 2.025 148 K HA 0.091 4.411 4.320 0.000 0.000 0.207 148 K C 2.273 178.839 176.600 -0.056 0.000 1.049 148 K CA 1.054 57.309 56.287 -0.053 0.000 0.933 148 K CB -0.287 32.185 32.500 -0.046 0.000 0.714 148 K HN 0.285 nan 8.250 nan 0.000 0.438 149 I N 1.635 122.146 120.570 -0.098 0.000 2.163 149 I HA -0.324 3.846 4.170 0.000 0.000 0.243 149 I C 2.283 178.366 176.117 -0.057 0.000 1.085 149 I CA 1.151 62.363 61.300 -0.146 0.000 1.347 149 I CB -0.425 37.406 38.000 -0.282 0.000 1.044 149 I HN 0.232 nan 8.210 nan 0.000 0.408 150 N N 0.912 119.589 118.700 -0.039 0.000 2.060 150 N HA -0.190 4.550 4.740 0.000 0.000 0.195 150 N C 1.736 177.254 175.510 0.012 0.000 1.028 150 N CA 1.723 54.770 53.050 -0.004 0.000 0.861 150 N CB -0.299 38.168 38.487 -0.033 0.000 1.029 150 N HN 0.103 nan 8.380 nan 0.000 0.428 151 V N 0.544 120.457 119.914 -0.001 0.000 2.343 151 V HA -0.209 3.911 4.120 0.000 0.000 0.247 151 V C 2.378 178.502 176.094 0.051 0.000 1.051 151 V CA 1.891 64.199 62.300 0.013 0.000 1.036 151 V CB -1.186 30.645 31.823 0.014 0.000 0.654 151 V HN 0.519 nan 8.190 nan 0.000 0.451 152 A N -0.490 122.371 122.820 0.068 0.000 1.908 152 A HA -0.222 4.098 4.320 0.000 0.000 0.218 152 A C 2.189 179.917 177.584 0.240 0.000 1.181 152 A CA 1.765 53.885 52.037 0.138 0.000 0.627 152 A CB -0.425 18.625 19.000 0.084 0.000 0.818 152 A HN 0.550 nan 8.150 nan 0.000 0.445 153 E N -0.222 120.105 120.200 0.211 0.000 2.106 153 E HA -0.166 4.184 4.350 0.000 0.000 0.192 153 E C 2.151 178.838 176.600 0.146 0.000 0.984 153 E CA 1.048 57.593 56.400 0.242 0.000 0.806 153 E CB -0.284 29.545 29.700 0.216 0.000 0.750 153 E HN 0.631 nan 8.360 nan 0.000 0.458 154 Q N 0.328 120.173 119.800 0.075 0.000 2.123 154 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 154 Q C 2.502 178.519 176.000 0.028 0.000 0.966 154 Q CA 0.581 56.394 55.803 0.016 0.000 0.845 154 Q CB -0.552 28.179 28.738 -0.012 0.000 0.907 154 Q HN 0.171 nan 8.270 nan 0.000 0.439 155 V N 0.605 120.559 119.914 0.066 0.000 2.295 155 V HA -0.272 3.848 4.120 0.000 0.000 0.246 155 V C 2.108 178.279 176.094 0.128 0.000 1.049 155 V CA 1.800 64.147 62.300 0.078 0.000 1.024 155 V CB -0.822 31.060 31.823 0.098 0.000 0.648 155 V HN 0.215 nan 8.190 nan 0.000 0.447 156 Y N 2.059 122.351 120.300 -0.014 0.000 2.128 156 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 156 Y C 2.554 178.406 175.900 -0.080 0.000 1.154 156 Y CA 1.866 59.888 58.100 -0.129 0.000 1.149 156 Y CB -0.608 37.583 38.460 -0.449 0.000 0.976 156 Y HN 0.321 nan 8.280 nan 0.000 0.505 157 N N 0.165 118.848 118.700 -0.029 0.000 2.069 157 N HA -0.198 4.543 4.740 0.000 0.000 0.191 157 N C 1.916 177.382 175.510 -0.073 0.000 1.031 157 N CA 1.539 54.558 53.050 -0.052 0.000 0.852 157 N CB -0.970 37.469 38.487 -0.081 0.000 1.018 157 N HN 0.415 nan 8.380 nan 0.000 0.423 158 L N 0.863 122.050 121.223 -0.061 0.000 2.046 158 L HA 0.020 4.360 4.340 0.000 0.000 0.208 158 L C 1.965 178.760 176.870 -0.127 0.000 1.077 158 L CA 1.830 56.620 54.840 -0.084 0.000 0.747 158 L CB -1.082 40.939 42.059 -0.063 0.000 0.896 158 L HN 0.180 nan 8.230 nan 0.000 0.432 159 G N -1.166 107.591 108.800 -0.072 0.000 2.509 159 G HA2 -0.192 3.769 3.960 0.000 0.000 0.218 159 G HA3 -0.192 3.769 3.960 0.000 0.000 0.218 159 G C 1.609 176.461 174.900 -0.081 0.000 1.124 159 G CA 0.470 45.559 45.100 -0.020 0.000 0.776 159 G HN 0.429 nan 8.290 nan 0.000 0.547 160 R N 0.300 120.693 120.500 -0.178 0.000 2.334 160 R HA 0.131 4.471 4.340 0.000 0.000 0.216 160 R C 0.956 177.152 176.300 -0.173 0.000 0.905 160 R CA 0.352 56.328 56.100 -0.207 0.000 1.064 160 R CB 0.181 30.277 30.300 -0.341 0.000 1.046 160 R HN 0.338 nan 8.270 nan 0.000 0.508 161 T N -1.163 113.292 114.554 -0.165 0.000 2.932 161 T HA -0.028 4.322 4.350 0.000 0.000 0.312 161 T C 1.553 176.152 174.700 -0.169 0.000 1.071 161 T CA -0.011 61.995 62.100 -0.157 0.000 1.128 161 T CB 1.595 70.367 68.868 -0.159 0.000 0.984 161 T HN 0.169 nan 8.240 nan 0.000 0.549 162 S N 2.610 118.223 115.700 -0.144 0.000 2.400 162 S HA -0.160 4.310 4.470 0.000 0.000 0.232 162 S C 1.859 176.369 174.600 -0.150 0.000 1.025 162 S CA 1.101 59.224 58.200 -0.127 0.000 0.993 162 S CB -0.936 62.199 63.200 -0.108 0.000 0.808 162 S HN 0.728 nan 8.310 nan 0.000 0.478 163 I N 1.222 121.688 120.570 -0.173 0.000 2.142 163 I HA -0.132 4.038 4.170 0.000 0.000 0.240 163 I C 2.567 178.528 176.117 -0.260 0.000 1.078 163 I CA 1.187 62.375 61.300 -0.186 0.000 1.343 163 I CB -0.513 37.380 38.000 -0.177 0.000 1.046 163 I HN 0.197 nan 8.210 nan 0.000 0.405 164 V N 0.728 120.429 119.914 -0.356 0.000 2.307 164 V HA -0.241 3.879 4.120 0.000 0.000 0.245 164 V C 2.439 178.107 176.094 -0.708 0.000 1.045 164 V CA 1.699 63.616 62.300 -0.639 0.000 1.024 164 V CB -0.702 30.663 31.823 -0.763 0.000 0.651 164 V HN 0.354 nan 8.190 nan 0.000 0.449 165 K N 0.104 120.270 120.400 -0.390 0.000 2.063 165 K HA -0.177 4.143 4.320 0.000 0.000 0.208 165 K C 2.418 178.993 176.600 -0.041 0.000 1.048 165 K CA 1.848 58.077 56.287 -0.096 0.000 0.928 165 K CB -0.392 32.093 32.500 -0.026 0.000 0.713 165 K HN 0.383 nan 8.250 nan 0.000 0.442 166 S N 0.876 116.515 115.700 -0.102 0.000 2.368 166 S HA -0.135 4.335 4.470 0.000 0.000 0.225 166 S C 2.150 176.717 174.600 -0.056 0.000 1.030 166 S CA 1.170 59.333 58.200 -0.061 0.000 0.999 166 S CB -0.234 62.920 63.200 -0.077 0.000 0.844 166 S HN 0.446 nan 8.310 nan 0.000 0.459 167 A N 1.526 124.262 122.820 -0.140 0.000 1.873 167 A HA -0.167 4.153 4.320 0.000 0.000 0.218 167 A C 1.895 179.481 177.584 0.004 0.000 1.193 167 A CA 1.590 53.548 52.037 -0.132 0.000 0.629 167 A CB -1.025 17.815 19.000 -0.266 0.000 0.826 167 A HN 0.639 nan 8.150 nan 0.000 0.447 168 W N -0.281 120.996 121.300 -0.038 0.000 2.338 168 W HA -0.107 4.553 4.660 0.000 0.000 0.304 168 W C 2.258 178.761 176.519 -0.027 0.000 1.212 168 W CA 1.148 58.475 57.345 -0.031 0.000 1.264 168 W CB -1.112 28.331 29.460 -0.029 0.000 1.142 168 W HN 0.598 nan 8.180 nan 0.000 0.512 169 E N 0.390 120.712 120.200 0.203 0.000 2.153 169 E HA -0.199 4.152 4.350 0.000 0.000 0.194 169 E C 2.073 178.714 176.600 0.068 0.000 0.988 169 E CA 1.480 57.946 56.400 0.109 0.000 0.811 169 E CB -0.070 29.670 29.700 0.067 0.000 0.746 169 E HN 0.248 nan 8.360 nan 0.000 0.466 170 R N -1.073 119.461 120.500 0.056 0.000 2.356 170 R HA 0.178 4.518 4.340 0.000 0.000 0.234 170 R C 0.893 177.215 176.300 0.038 0.000 0.929 170 R CA 0.658 56.776 56.100 0.031 0.000 1.084 170 R CB 0.226 30.531 30.300 0.008 0.000 1.105 170 R HN 0.129 nan 8.270 nan 0.000 0.515 171 G N 1.251 110.091 108.800 0.066 0.000 2.137 171 G HA2 -0.359 3.601 3.960 0.000 0.000 0.237 171 G HA3 -0.359 3.601 3.960 0.000 0.000 0.237 171 G C -0.237 174.701 174.900 0.062 0.000 1.002 171 G CA 0.370 45.506 45.100 0.060 0.000 0.702 171 G HN 0.569 nan 8.290 nan 0.000 0.515 172 Q N 0.153 119.998 119.800 0.075 0.000 2.304 172 Q HA 0.445 4.785 4.340 0.000 0.000 0.260 172 Q C 0.649 176.707 176.000 0.096 0.000 0.965 172 Q CA -0.445 55.387 55.803 0.048 0.000 0.898 172 Q CB 0.415 29.155 28.738 0.003 0.000 1.196 172 Q HN 0.343 nan 8.270 nan 0.000 0.402 173 K N 4.138 124.570 120.400 0.052 0.000 2.378 173 K HA 0.225 4.545 4.320 0.000 0.000 0.288 173 K C -1.504 175.126 176.600 0.051 0.000 1.057 173 K CA -0.160 56.164 56.287 0.062 0.000 0.971 173 K CB 0.189 32.698 32.500 0.014 0.000 0.975 173 K HN 0.483 nan 8.250 nan 0.000 0.475 174 L N 3.601 124.924 121.223 0.166 0.000 2.562 174 L HA 0.315 4.655 4.340 0.000 0.000 0.266 174 L C -1.407 175.656 176.870 0.322 0.000 0.949 174 L CA -0.045 54.881 54.840 0.145 0.000 0.879 174 L CB 1.990 44.066 42.059 0.029 0.000 1.278 174 L HN 0.673 nan 8.230 nan 0.000 0.404 175 S N 5.117 120.952 115.700 0.225 0.000 2.503 175 S HA 0.891 5.361 4.470 0.000 0.000 0.301 175 S C -0.795 173.871 174.600 0.110 0.000 1.087 175 S CA -0.816 57.523 58.200 0.231 0.000 1.042 175 S CB 1.478 64.889 63.200 0.352 0.000 1.043 175 S HN 0.630 nan 8.310 nan 0.000 0.489 176 L N 3.468 124.651 121.223 -0.067 0.000 2.334 176 L HA 0.650 4.990 4.340 0.000 0.000 0.276 176 L C -0.205 176.391 176.870 -0.456 0.000 1.014 176 L CA -0.822 53.948 54.840 -0.118 0.000 0.815 176 L CB 1.419 43.504 42.059 0.043 0.000 1.268 176 L HN 0.721 nan 8.230 nan 0.000 0.428 177 H N 1.105 120.138 119.070 -0.062 0.000 2.851 177 H HA 0.555 5.111 4.556 0.000 0.000 0.372 177 H C -0.641 174.441 175.328 -0.410 0.000 1.158 177 H CA -0.799 55.130 56.048 -0.199 0.000 1.159 177 H CB 2.690 32.217 29.762 -0.391 0.000 1.757 177 H HN 0.757 nan 8.280 nan 0.000 0.546 178 G N 1.865 110.542 108.800 -0.206 0.000 2.782 178 G HA2 0.388 4.348 3.960 0.000 0.000 0.280 178 G HA3 0.388 4.348 3.960 0.000 0.000 0.280 178 G C -1.521 173.423 174.900 0.073 0.000 1.526 178 G CA -0.455 44.550 45.100 -0.158 0.000 1.083 178 G HN 0.277 nan 8.290 nan 0.000 0.552 179 W N 1.275 122.588 121.300 0.022 0.000 2.850 179 W HA 0.781 5.442 4.660 0.000 0.000 0.349 179 W C -0.689 175.864 176.519 0.057 0.000 1.133 179 W CA -1.351 56.025 57.345 0.052 0.000 1.117 179 W CB 1.946 31.449 29.460 0.072 0.000 1.442 179 W HN 0.311 nan 8.180 nan 0.000 0.575 180 V N 1.596 121.722 119.914 0.354 0.000 2.808 180 V HA 0.357 4.478 4.120 0.000 0.000 0.308 180 V C -1.192 175.073 176.094 0.285 0.000 1.099 180 V CA -1.100 61.333 62.300 0.222 0.000 0.920 180 V CB 1.856 33.734 31.823 0.092 0.000 1.014 180 V HN 0.386 nan 8.190 nan 0.000 0.425 181 Y N 0.607 121.033 120.300 0.209 0.000 2.468 181 Y HA 0.753 5.304 4.550 0.000 0.000 0.342 181 Y C -0.276 175.723 175.900 0.165 0.000 1.021 181 Y CA -1.230 56.982 58.100 0.186 0.000 1.079 181 Y CB 1.220 39.792 38.460 0.187 0.000 1.226 181 Y HN 0.588 nan 8.280 nan 0.000 0.460 182 D N 2.759 123.279 120.400 0.199 0.000 2.348 182 D HA 0.028 4.668 4.640 0.000 0.000 0.253 182 D C 1.225 177.665 176.300 0.233 0.000 1.161 182 D CA 0.014 54.091 54.000 0.127 0.000 0.876 182 D CB 1.941 42.829 40.800 0.148 0.000 1.160 182 D HN 0.713 nan 8.370 nan 0.000 0.459 183 V N 2.304 122.304 119.914 0.144 0.000 2.913 183 V HA -0.129 3.991 4.120 0.000 0.000 0.260 183 V C 1.321 177.519 176.094 0.174 0.000 1.098 183 V CA 1.017 63.458 62.300 0.234 0.000 1.121 183 V CB -0.438 31.487 31.823 0.171 0.000 0.714 183 V HN 0.379 nan 8.190 nan 0.000 0.487 184 N N 1.740 120.521 118.700 0.136 0.000 2.446 184 N HA -0.017 4.723 4.740 0.000 0.000 0.179 184 N C 1.095 176.670 175.510 0.108 0.000 1.054 184 N CA 1.517 54.629 53.050 0.103 0.000 0.905 184 N CB 0.151 38.689 38.487 0.086 0.000 0.973 184 N HN 0.971 nan 8.380 nan 0.000 0.448 185 D N -3.159 117.330 120.400 0.147 0.000 2.335 185 D HA 0.168 4.808 4.640 0.000 0.000 0.284 185 D C 1.150 177.437 176.300 -0.022 0.000 1.096 185 D CA 0.604 54.681 54.000 0.128 0.000 0.844 185 D CB -0.232 40.751 40.800 0.305 0.000 1.454 185 D HN -0.000 nan 8.370 nan 0.000 0.526 186 G N -0.094 108.760 108.800 0.089 0.000 2.162 186 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 186 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 186 G C -0.159 174.671 174.900 -0.117 0.000 0.976 186 G CA 0.108 45.176 45.100 -0.053 0.000 0.655 186 G HN 0.332 nan 8.290 nan 0.000 0.533 187 F N 0.879 120.885 119.950 0.094 0.000 2.471 187 F HA 0.488 5.015 4.527 0.000 0.000 0.365 187 F C 1.344 177.206 175.800 0.105 0.000 1.095 187 F CA -0.628 57.405 58.000 0.055 0.000 1.174 187 F CB 0.688 39.707 39.000 0.032 0.000 1.105 187 F HN -0.047 nan 8.300 nan 0.000 0.535 188 L N 4.975 126.329 121.223 0.219 0.000 2.410 188 L HA 0.235 4.575 4.340 0.000 0.000 0.273 188 L C -0.375 176.527 176.870 0.053 0.000 1.144 188 L CA -0.349 54.589 54.840 0.163 0.000 0.863 188 L CB 0.376 42.434 42.059 -0.002 0.000 1.140 188 L HN 0.297 nan 8.230 nan 0.000 0.463 189 V N 2.300 122.280 119.914 0.109 0.000 2.448 189 V HA 0.188 4.308 4.120 0.000 0.000 0.295 189 V C -0.173 175.969 176.094 0.080 0.000 1.025 189 V CA -0.785 61.545 62.300 0.049 0.000 0.859 189 V CB 1.885 33.755 31.823 0.078 0.000 0.988 189 V HN 0.610 nan 8.190 nan 0.000 0.431 190 D N 3.586 123.995 120.400 0.015 0.000 2.348 190 D HA 0.127 4.767 4.640 0.000 0.000 0.253 190 D C 0.865 177.277 176.300 0.187 0.000 1.161 190 D CA 0.009 54.118 54.000 0.181 0.000 0.876 190 D CB 1.487 42.355 40.800 0.114 0.000 1.160 190 D HN 0.415 nan 8.370 nan 0.000 0.459 191 Q N 2.669 122.614 119.800 0.241 0.000 2.432 191 Q HA 0.154 4.494 4.340 0.000 0.000 0.205 191 Q C 1.399 177.460 176.000 0.102 0.000 0.945 191 Q CA 0.829 56.713 55.803 0.134 0.000 0.924 191 Q CB 0.709 29.517 28.738 0.115 0.000 1.016 191 Q HN 0.845 nan 8.270 nan 0.000 0.503 192 G N -0.428 108.457 108.800 0.141 0.000 2.278 192 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 192 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 192 G C 0.107 175.072 174.900 0.107 0.000 1.000 192 G CA 0.033 45.194 45.100 0.102 0.000 0.635 192 G HN 0.181 nan 8.290 nan 0.000 0.495 193 V N 2.819 122.808 119.914 0.124 0.000 2.408 193 V HA 0.741 4.862 4.120 0.000 0.000 0.267 193 V C 0.383 176.553 176.094 0.126 0.000 1.047 193 V CA 0.242 62.624 62.300 0.137 0.000 0.937 193 V CB 1.419 33.352 31.823 0.184 0.000 0.999 193 V HN 0.432 nan 8.190 nan 0.000 0.472 194 M N 5.053 124.712 119.600 0.098 0.000 2.234 194 M HA 0.664 5.144 4.480 0.000 0.000 0.267 194 M C -1.163 175.145 176.300 0.014 0.000 1.022 194 M CA -0.333 54.987 55.300 0.034 0.000 0.993 194 M CB 1.857 34.514 32.600 0.095 0.000 1.836 194 M HN 0.706 nan 8.290 nan 0.000 0.479 195 A N 2.957 125.777 122.820 -0.000 0.000 2.356 195 A HA 0.747 5.067 4.320 0.000 0.000 0.310 195 A C 0.387 177.986 177.584 0.024 0.000 1.075 195 A CA -0.271 51.778 52.037 0.018 0.000 0.746 195 A CB 0.774 19.894 19.000 0.198 0.000 1.221 195 A HN 0.858 nan 8.150 nan 0.000 0.443 196 T N -1.798 112.644 114.554 -0.187 0.000 3.084 196 T HA 0.489 4.839 4.350 0.000 0.000 0.270 196 T C 0.354 174.534 174.700 -0.867 0.000 1.008 196 T CA 0.531 62.516 62.100 -0.192 0.000 0.900 196 T CB -0.727 68.091 68.868 -0.085 0.000 1.084 196 T HN 1.822 nan 8.240 nan 0.000 0.538 197 S N -0.369 114.434 115.700 -1.496 0.000 2.627 197 S HA 0.538 5.008 4.470 0.000 0.000 0.268 197 S C 0.161 173.930 174.600 -1.385 0.000 1.130 197 S CA -0.931 56.227 58.200 -1.736 0.000 0.819 197 S CB 1.840 64.608 63.200 -0.721 0.000 1.100 197 S HN 0.045 nan 8.310 nan 0.000 0.465 198 R N 0.905 120.966 120.500 -0.732 0.000 2.115 198 R HA 0.093 4.434 4.340 0.000 0.000 0.226 198 R C 1.702 177.924 176.300 -0.129 0.000 1.100 198 R CA 2.222 58.203 56.100 -0.198 0.000 0.980 198 R CB -0.613 29.715 30.300 0.047 0.000 0.875 198 R HN 0.826 nan 8.270 nan 0.000 0.445 199 E N -0.905 119.194 120.200 -0.169 0.000 2.046 199 E HA -0.133 4.217 4.350 0.000 0.000 0.190 199 E C 1.742 178.296 176.600 -0.077 0.000 0.982 199 E CA 1.730 58.077 56.400 -0.088 0.000 0.800 199 E CB -0.253 29.394 29.700 -0.088 0.000 0.756 199 E HN 0.539 nan 8.360 nan 0.000 0.449 200 T N 0.304 114.767 114.554 -0.151 0.000 2.915 200 T HA -0.104 4.246 4.350 0.000 0.000 0.269 200 T C 1.970 176.651 174.700 -0.031 0.000 1.071 200 T CA 0.574 62.615 62.100 -0.099 0.000 1.132 200 T CB -0.211 68.573 68.868 -0.139 0.000 0.878 200 T HN 0.010 nan 8.240 nan 0.000 0.479 201 L N 1.166 122.367 121.223 -0.037 0.000 1.994 201 L HA -0.013 4.327 4.340 0.000 0.000 0.208 201 L C 2.674 179.677 176.870 0.222 0.000 1.071 201 L CA 1.874 56.794 54.840 0.134 0.000 0.745 201 L CB -0.709 41.472 42.059 0.203 0.000 0.892 201 L HN 0.065 nan 8.230 nan 0.000 0.431 202 E N -0.028 120.283 120.200 0.185 0.000 2.031 202 E HA -0.206 4.144 4.350 0.000 0.000 0.193 202 E C 2.293 178.983 176.600 0.150 0.000 0.994 202 E CA 1.935 58.466 56.400 0.218 0.000 0.800 202 E CB -0.367 29.421 29.700 0.147 0.000 0.752 202 E HN 0.596 nan 8.360 nan 0.000 0.447 203 I N 1.018 121.638 120.570 0.082 0.000 2.142 203 I HA -0.297 3.873 4.170 0.000 0.000 0.240 203 I C 2.557 178.700 176.117 0.042 0.000 1.078 203 I CA 1.594 62.921 61.300 0.045 0.000 1.343 203 I CB -0.462 37.548 38.000 0.018 0.000 1.046 203 I HN 0.089 nan 8.210 nan 0.000 0.405 204 S N 0.183 115.921 115.700 0.063 0.000 2.383 204 S HA -0.250 4.221 4.470 0.000 0.000 0.227 204 S C 2.129 176.762 174.600 0.054 0.000 1.026 204 S CA 0.801 59.034 58.200 0.056 0.000 0.981 204 S CB -0.919 62.323 63.200 0.070 0.000 0.818 204 S HN 0.521 nan 8.310 nan 0.000 0.472 205 Y N 2.874 123.158 120.300 -0.027 0.000 2.114 205 Y HA -0.054 4.496 4.550 0.000 0.000 0.284 205 Y C 2.510 178.327 175.900 -0.138 0.000 1.143 205 Y CA 1.772 59.801 58.100 -0.118 0.000 1.135 205 Y CB -0.471 37.807 38.460 -0.303 0.000 0.980 205 Y HN 0.138 nan 8.280 nan 0.000 0.499 206 R N 0.016 120.381 120.500 -0.225 0.000 2.091 206 R HA -0.188 4.153 4.340 0.000 0.000 0.238 206 R C 1.920 178.090 176.300 -0.217 0.000 1.136 206 R CA 1.586 57.530 56.100 -0.260 0.000 0.959 206 R CB -0.422 29.835 30.300 -0.071 0.000 0.856 206 R HN 0.376 nan 8.270 nan 0.000 0.437 207 N N 0.541 119.164 118.700 -0.129 0.000 2.188 207 N HA -0.094 4.646 4.740 0.000 0.000 0.184 207 N C 1.612 177.057 175.510 -0.109 0.000 1.018 207 N CA 1.448 54.444 53.050 -0.089 0.000 0.858 207 N CB -0.346 38.116 38.487 -0.041 0.000 0.989 207 N HN 0.226 nan 8.380 nan 0.000 0.426 208 A N 1.237 123.976 122.820 -0.136 0.000 1.902 208 A HA -0.076 4.245 4.320 0.000 0.000 0.217 208 A C 2.056 179.537 177.584 -0.171 0.000 1.181 208 A CA 0.930 52.895 52.037 -0.120 0.000 0.623 208 A CB -0.417 18.532 19.000 -0.086 0.000 0.818 208 A HN 0.102 nan 8.150 nan 0.000 0.443 209 I N 0.008 120.400 120.570 -0.297 0.000 2.252 209 I HA -0.198 3.972 4.170 0.000 0.000 0.245 209 I C 2.952 178.980 176.117 -0.147 0.000 1.102 209 I CA 1.290 62.432 61.300 -0.264 0.000 1.385 209 I CB -1.666 36.101 38.000 -0.389 0.000 1.064 209 I HN 0.359 nan 8.210 nan 0.000 0.414 210 A N 1.140 123.875 122.820 -0.141 0.000 1.883 210 A HA -0.223 4.097 4.320 0.000 0.000 0.217 210 A C 2.477 180.025 177.584 -0.060 0.000 1.186 210 A CA 1.541 53.528 52.037 -0.082 0.000 0.624 210 A CB -0.563 18.391 19.000 -0.076 0.000 0.822 210 A HN 0.346 nan 8.150 nan 0.000 0.444 211 R N -0.818 119.644 120.500 -0.063 0.000 2.075 211 R HA 0.005 4.345 4.340 0.000 0.000 0.232 211 R C 1.881 178.156 176.300 -0.041 0.000 1.126 211 R CA 1.042 57.116 56.100 -0.043 0.000 0.963 211 R CB -0.495 29.783 30.300 -0.036 0.000 0.858 211 R HN 0.376 nan 8.270 nan 0.000 0.435 212 L N 0.851 122.040 121.223 -0.057 0.000 2.191 212 L HA -0.095 4.246 4.340 0.000 0.000 0.212 212 L C 1.787 178.633 176.870 -0.039 0.000 1.103 212 L CA 1.567 56.374 54.840 -0.055 0.000 0.769 212 L CB -0.744 41.263 42.059 -0.087 0.000 0.908 212 L HN 0.139 nan 8.230 nan 0.000 0.438 213 S N -0.783 114.899 115.700 -0.030 0.000 2.558 213 S HA 0.174 4.644 4.470 0.000 0.000 0.217 213 S C 0.992 175.592 174.600 0.000 0.000 0.975 213 S CA -0.118 58.080 58.200 -0.003 0.000 0.912 213 S CB 0.103 63.308 63.200 0.008 0.000 0.776 213 S HN 0.229 nan 8.310 nan 0.000 0.526 214 I N 2.979 123.543 120.570 -0.010 0.000 2.294 214 I HA 0.174 4.344 4.170 0.000 0.000 0.295 214 I C -0.626 175.487 176.117 -0.008 0.000 1.098 214 I CA -0.066 61.230 61.300 -0.007 0.000 1.277 214 I CB 0.327 38.320 38.000 -0.012 0.000 1.434 214 I HN 0.004 nan 8.210 nan 0.000 0.498 215 L N 6.015 127.236 121.223 -0.003 0.000 2.265 215 L HA 0.298 4.638 4.340 0.000 0.000 0.288 215 L C 0.141 177.008 176.870 -0.006 0.000 1.058 215 L CA -0.675 54.161 54.840 -0.005 0.000 0.809 215 L CB 0.519 42.576 42.059 -0.004 0.000 1.179 215 L HN 0.470 nan 8.230 nan 0.000 0.429 216 D N 2.406 122.801 120.400 -0.008 0.000 2.443 216 D HA -0.047 4.593 4.640 0.000 0.000 0.239 216 D C 1.123 177.419 176.300 -0.006 0.000 1.136 216 D CA 0.043 54.038 54.000 -0.008 0.000 0.879 216 D CB 1.407 42.201 40.800 -0.009 0.000 1.195 216 D HN 0.625 nan 8.370 nan 0.000 0.443 217 E N 1.741 121.938 120.200 -0.006 0.000 2.209 217 E HA -0.281 4.069 4.350 0.000 0.000 0.196 217 E C 1.273 177.870 176.600 -0.004 0.000 0.993 217 E CA 1.692 58.089 56.400 -0.005 0.000 0.819 217 E CB -0.406 29.291 29.700 -0.004 0.000 0.745 217 E HN 0.665 nan 8.360 nan 0.000 0.477 218 E N -0.263 119.934 120.200 -0.005 0.000 2.204 218 E HA -0.199 4.151 4.350 0.000 0.000 0.195 218 E C 1.860 178.458 176.600 -0.003 0.000 0.990 218 E CA 1.363 57.761 56.400 -0.003 0.000 0.821 218 E CB -0.602 29.096 29.700 -0.004 0.000 0.750 218 E HN 0.522 nan 8.360 nan 0.000 0.477 219 N N 1.433 120.131 118.700 -0.004 0.000 2.254 219 N HA 0.142 4.882 4.740 0.000 0.000 0.190 219 N C 0.596 176.104 175.510 -0.003 0.000 1.107 219 N CA 0.035 53.083 53.050 -0.003 0.000 0.869 219 N CB -0.028 38.456 38.487 -0.006 0.000 0.983 219 N HN -0.033 nan 8.380 nan 0.000 0.487 220 I N 1.385 121.952 120.570 -0.005 0.000 2.696 220 I HA 0.208 4.378 4.170 0.000 0.000 0.284 220 I C 1.073 177.187 176.117 -0.006 0.000 1.129 220 I CA -0.528 60.768 61.300 -0.007 0.000 1.410 220 I CB 1.057 39.052 38.000 -0.008 0.000 1.399 220 I HN 0.295 nan 8.210 nan 0.000 0.579 221 L N 0.000 121.218 121.223 -0.009 0.000 2.949 221 L HA 0.000 4.340 4.340 0.000 0.000 0.249 221 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 221 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502