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 1nai_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.447 55.300 0.244 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 R N 1.322 121.869 120.500 0.079 0.000 2.196 2 R HA 0.652 4.987 4.340 -0.008 0.000 0.340 2 R C -0.855 175.451 176.300 0.010 0.000 1.043 2 R CA -0.655 55.480 56.100 0.057 0.000 0.883 2 R CB 1.769 32.108 30.300 0.065 0.000 1.078 2 R HN 0.518 nan 8.270 nan 0.000 0.462 3 V N 5.287 125.196 119.914 -0.008 0.000 2.555 3 V HA 0.380 4.495 4.120 -0.008 0.000 0.302 3 V C -1.049 175.026 176.094 -0.031 0.000 1.038 3 V CA -1.184 61.092 62.300 -0.040 0.000 0.887 3 V CB 1.873 33.641 31.823 -0.090 0.000 0.991 3 V HN 0.607 nan 8.190 nan 0.000 0.434 4 L N 7.636 128.843 121.223 -0.027 0.000 2.264 4 L HA 0.635 4.970 4.340 -0.008 0.000 0.289 4 L C -0.594 176.281 176.870 0.008 0.000 1.044 4 L CA 0.256 55.084 54.840 -0.021 0.000 0.807 4 L CB 1.519 43.573 42.059 -0.007 0.000 1.192 4 L HN 0.509 nan 8.230 nan 0.000 0.425 5 V N 4.470 124.405 119.914 0.034 0.000 2.275 5 V HA 0.316 4.431 4.120 -0.008 0.000 0.272 5 V C 0.471 176.654 176.094 0.148 0.000 1.028 5 V CA -0.369 61.995 62.300 0.106 0.000 0.810 5 V CB 0.797 32.709 31.823 0.148 0.000 1.043 5 V HN 0.902 nan 8.190 nan 0.000 0.453 6 T N 1.057 115.720 114.554 0.182 0.000 2.919 6 T HA 0.472 4.818 4.350 -0.008 0.000 0.302 6 T C 1.296 176.160 174.700 0.273 0.000 1.031 6 T CA 0.572 62.807 62.100 0.225 0.000 1.127 6 T CB 1.256 70.336 68.868 0.352 0.000 0.952 6 T HN 1.732 nan 8.240 nan 0.000 0.540 7 G N 1.979 110.903 108.800 0.207 0.000 2.166 7 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.260 7 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.260 7 G C 1.142 176.112 174.900 0.115 0.000 0.986 7 G CA 0.315 45.521 45.100 0.176 0.000 0.683 7 G HN 1.504 nan 8.290 nan 0.000 0.527 8 G N 0.472 109.352 108.800 0.133 0.000 2.516 8 G HA2 0.043 3.998 3.960 -0.008 0.000 0.221 8 G HA3 0.043 3.998 3.960 -0.008 0.000 0.221 8 G C 1.813 176.680 174.900 -0.055 0.000 1.107 8 G CA 1.812 46.938 45.100 0.043 0.000 0.747 8 G HN 1.647 nan 8.290 nan 0.000 0.567 9 S N -0.373 115.314 115.700 -0.022 0.000 2.575 9 S HA 0.425 4.891 4.470 -0.008 0.000 0.215 9 S C 1.312 175.822 174.600 -0.150 0.000 0.966 9 S CA 0.155 58.281 58.200 -0.123 0.000 0.911 9 S CB 0.453 63.574 63.200 -0.132 0.000 0.780 9 S HN 0.453 nan 8.310 nan 0.000 0.514 10 G N 0.394 109.132 108.800 -0.103 0.000 2.535 10 G HA2 0.356 4.311 3.960 -0.008 0.000 0.282 10 G HA3 0.356 4.311 3.960 -0.008 0.000 0.282 10 G C 0.307 175.179 174.900 -0.046 0.000 1.350 10 G CA -0.507 44.559 45.100 -0.056 0.000 1.039 10 G HN 0.131 nan 8.290 nan 0.000 0.509 11 Y N 0.031 120.268 120.300 -0.105 0.000 1.979 11 Y HA -0.230 4.315 4.550 -0.008 0.000 0.262 11 Y C 2.682 178.528 175.900 -0.091 0.000 1.142 11 Y CA 2.170 60.232 58.100 -0.064 0.000 1.096 11 Y CB -0.622 37.810 38.460 -0.047 0.000 0.958 11 Y HN 0.262 nan 8.280 nan 0.000 0.484 12 I N 0.027 120.295 120.570 -0.504 0.000 2.394 12 I HA -0.197 3.968 4.170 -0.008 0.000 0.251 12 I C 2.624 178.166 176.117 -0.958 0.000 1.136 12 I CA 1.280 62.105 61.300 -0.793 0.000 1.425 12 I CB -0.992 36.545 38.000 -0.772 0.000 1.079 12 I HN 0.409 nan 8.210 nan 0.000 0.425 13 G N 0.751 108.916 108.800 -1.058 0.000 2.402 13 G HA2 -0.245 3.711 3.960 -0.008 0.000 0.216 13 G HA3 -0.245 3.711 3.960 -0.008 0.000 0.216 13 G C 1.828 176.466 174.900 -0.436 0.000 1.162 13 G CA 0.971 45.467 45.100 -1.007 0.000 0.777 13 G HN 0.498 nan 8.290 nan 0.000 0.539 14 S N 0.688 116.189 115.700 -0.331 0.000 2.359 14 S HA -0.205 4.260 4.470 -0.008 0.000 0.224 14 S C 2.028 176.444 174.600 -0.306 0.000 1.035 14 S CA 1.765 59.786 58.200 -0.298 0.000 1.018 14 S CB -0.807 62.189 63.200 -0.340 0.000 0.876 14 S HN 0.521 nan 8.310 nan 0.000 0.448 15 H N 1.675 120.587 119.070 -0.262 0.000 2.352 15 H HA -0.006 4.546 4.556 -0.008 0.000 0.299 15 H C 2.530 177.773 175.328 -0.140 0.000 1.097 15 H CA 2.086 58.026 56.048 -0.180 0.000 1.311 15 H CB -0.873 28.749 29.762 -0.234 0.000 1.377 15 H HN 0.436 nan 8.280 nan 0.000 0.504 16 T N -0.435 114.053 114.554 -0.110 0.000 2.746 16 T HA -0.185 4.160 4.350 -0.008 0.000 0.267 16 T C 2.345 177.045 174.700 -0.001 0.000 1.039 16 T CA 1.361 63.434 62.100 -0.045 0.000 1.142 16 T CB -0.604 68.237 68.868 -0.046 0.000 0.866 16 T HN 0.474 nan 8.240 nan 0.000 0.444 17 C N 1.032 120.303 119.300 -0.048 0.000 2.429 17 C HA -0.018 4.437 4.460 -0.008 0.000 0.277 17 C C 2.845 177.824 174.990 -0.019 0.000 1.262 17 C CA 0.053 59.055 59.018 -0.026 0.000 1.733 17 C CB -1.276 26.428 27.740 -0.060 0.000 2.010 17 C HN 0.349 nan 8.230 nan 0.000 0.483 18 V N 0.974 120.859 119.914 -0.049 0.000 2.255 18 V HA -0.270 3.845 4.120 -0.008 0.000 0.247 18 V C 2.680 178.798 176.094 0.040 0.000 1.051 18 V CA 1.967 64.251 62.300 -0.026 0.000 1.018 18 V CB -0.718 31.068 31.823 -0.062 0.000 0.641 18 V HN 0.546 nan 8.190 nan 0.000 0.445 19 Q N -0.555 119.285 119.800 0.067 0.000 2.124 19 Q HA -0.140 4.195 4.340 -0.008 0.000 0.202 19 Q C 2.228 178.292 176.000 0.107 0.000 0.977 19 Q CA 1.531 57.390 55.803 0.093 0.000 0.850 19 Q CB -0.532 28.268 28.738 0.104 0.000 0.901 19 Q HN 0.560 nan 8.270 nan 0.000 0.429 20 L N -0.021 121.264 121.223 0.104 0.000 2.005 20 L HA -0.182 4.154 4.340 -0.008 0.000 0.207 20 L C 2.445 179.414 176.870 0.166 0.000 1.072 20 L CA 0.883 55.818 54.840 0.158 0.000 0.744 20 L CB -0.531 41.587 42.059 0.097 0.000 0.895 20 L HN 0.165 nan 8.230 nan 0.000 0.433 21 L N -0.818 120.459 121.223 0.090 0.000 2.042 21 L HA -0.275 4.060 4.340 -0.008 0.000 0.210 21 L C 2.670 179.571 176.870 0.051 0.000 1.076 21 L CA 1.384 56.263 54.840 0.064 0.000 0.749 21 L CB -0.570 41.506 42.059 0.029 0.000 0.893 21 L HN 0.338 nan 8.230 nan 0.000 0.432 22 Q N -0.265 119.568 119.800 0.054 0.000 2.234 22 Q HA -0.188 4.148 4.340 -0.008 0.000 0.206 22 Q C 1.414 177.430 176.000 0.028 0.000 0.980 22 Q CA 1.274 57.103 55.803 0.044 0.000 0.869 22 Q CB -0.124 28.649 28.738 0.057 0.000 0.912 22 Q HN 0.450 nan 8.270 nan 0.000 0.436 23 N N -0.879 117.845 118.700 0.041 0.000 2.398 23 N HA 0.054 4.790 4.740 -0.008 0.000 0.188 23 N C 0.389 175.795 175.510 -0.173 0.000 1.122 23 N CA 0.817 53.855 53.050 -0.020 0.000 0.866 23 N CB 0.765 39.292 38.487 0.067 0.000 0.970 23 N HN 0.353 nan 8.380 nan 0.000 0.462 24 G N 0.035 108.782 108.800 -0.089 0.000 2.143 24 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.248 24 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.248 24 G C -0.169 174.654 174.900 -0.129 0.000 0.991 24 G CA -0.069 44.969 45.100 -0.104 0.000 0.689 24 G HN 0.430 nan 8.290 nan 0.000 0.522 25 H N 0.684 119.768 119.070 0.023 0.000 2.547 25 H HA 0.276 4.828 4.556 -0.008 0.000 0.362 25 H C -0.155 175.186 175.328 0.022 0.000 1.181 25 H CA -0.052 56.009 56.048 0.022 0.000 1.376 25 H CB 0.800 30.574 29.762 0.020 0.000 1.488 25 H HN 0.264 nan 8.280 nan 0.000 0.583 26 D N 2.095 122.601 120.400 0.178 0.000 2.316 26 D HA 0.153 4.788 4.640 -0.008 0.000 0.245 26 D C -0.275 176.068 176.300 0.072 0.000 1.171 26 D CA -0.187 53.876 54.000 0.105 0.000 0.856 26 D CB 1.604 42.462 40.800 0.096 0.000 1.090 26 D HN 0.081 nan 8.370 nan 0.000 0.476 27 V N 3.750 123.687 119.914 0.038 0.000 2.417 27 V HA 0.343 4.458 4.120 -0.008 0.000 0.291 27 V C 0.109 176.171 176.094 -0.053 0.000 1.024 27 V CA -0.804 61.494 62.300 -0.003 0.000 0.861 27 V CB 1.411 33.235 31.823 0.001 0.000 0.985 27 V HN 0.312 nan 8.190 nan 0.000 0.436 28 I N 6.045 126.566 120.570 -0.082 0.000 2.355 28 I HA 0.462 4.627 4.170 -0.008 0.000 0.288 28 I C -0.160 175.907 176.117 -0.084 0.000 0.999 28 I CA 0.029 61.236 61.300 -0.155 0.000 1.163 28 I CB 1.426 39.226 38.000 -0.334 0.000 1.316 28 I HN 0.418 nan 8.210 nan 0.000 0.454 29 I N 6.429 126.974 120.570 -0.041 0.000 2.353 29 I HA 0.332 4.497 4.170 -0.008 0.000 0.293 29 I C -0.681 175.409 176.117 -0.045 0.000 0.992 29 I CA -0.677 60.646 61.300 0.039 0.000 1.268 29 I CB 1.397 39.508 38.000 0.185 0.000 1.387 29 I HN 0.328 nan 8.210 nan 0.000 0.478 30 L N 7.105 128.313 121.223 -0.025 0.000 2.316 30 L HA 0.571 4.906 4.340 -0.008 0.000 0.280 30 L C -1.507 175.364 176.870 0.003 0.000 1.006 30 L CA 0.211 54.995 54.840 -0.093 0.000 0.836 30 L CB 1.032 43.062 42.059 -0.047 0.000 1.221 30 L HN 0.664 nan 8.230 nan 0.000 0.418 31 D N 3.112 123.495 120.400 -0.028 0.000 2.753 31 D HA 0.216 4.852 4.640 -0.008 0.000 0.224 31 D C 0.059 176.417 176.300 0.098 0.000 1.213 31 D CA -0.190 53.883 54.000 0.122 0.000 0.833 31 D CB 2.195 43.162 40.800 0.278 0.000 1.607 31 D HN 0.641 nan 8.370 nan 0.000 0.463 32 N N 3.082 121.840 118.700 0.097 0.000 2.230 32 N HA 0.033 4.768 4.740 -0.008 0.000 0.202 32 N C 0.917 176.485 175.510 0.097 0.000 1.119 32 N CA 0.046 53.143 53.050 0.079 0.000 0.851 32 N CB -0.380 38.139 38.487 0.053 0.000 0.990 32 N HN 0.605 nan 8.380 nan 0.000 0.497 33 L N -0.557 120.739 121.223 0.121 0.000 4.179 33 L HA -0.343 3.992 4.340 -0.008 0.000 0.418 33 L C 1.503 178.408 176.870 0.057 0.000 1.168 33 L CA 0.681 55.574 54.840 0.088 0.000 0.972 33 L CB -2.914 39.202 42.059 0.096 0.000 2.005 33 L HN 0.558 nan 8.230 nan 0.000 0.935 34 C N -3.088 116.244 119.300 0.053 0.000 2.468 34 C HA 0.132 4.587 4.460 -0.008 0.000 0.277 34 C C 1.690 176.703 174.990 0.039 0.000 1.400 34 C CA 1.047 60.090 59.018 0.041 0.000 1.770 34 C CB -0.505 27.254 27.740 0.032 0.000 1.905 34 C HN 0.731 nan 8.230 nan 0.000 0.519 35 N N 0.550 119.274 118.700 0.040 0.000 2.307 35 N HA 0.198 4.934 4.740 -0.008 0.000 0.248 35 N C -0.488 175.044 175.510 0.035 0.000 1.322 35 N CA 0.559 53.634 53.050 0.041 0.000 0.861 35 N CB 0.790 39.304 38.487 0.045 0.000 1.303 35 N HN 0.809 nan 8.380 nan 0.000 0.498 36 S N -1.530 114.180 115.700 0.016 0.000 2.625 36 S HA 0.587 5.052 4.470 -0.008 0.000 0.271 36 S C -1.238 173.326 174.600 -0.060 0.000 1.161 36 S CA -0.942 57.239 58.200 -0.032 0.000 0.820 36 S CB 2.179 65.336 63.200 -0.071 0.000 1.137 36 S HN 0.026 nan 8.310 nan 0.000 0.470 37 K N 0.181 120.494 120.400 -0.144 0.000 2.316 37 K HA 0.478 4.793 4.320 -0.008 0.000 0.251 37 K C 0.557 177.004 176.600 -0.255 0.000 0.934 37 K CA -0.956 55.247 56.287 -0.140 0.000 0.802 37 K CB 2.003 34.462 32.500 -0.068 0.000 1.171 37 K HN 0.583 nan 8.250 nan 0.000 0.426 38 R N 0.634 120.998 120.500 -0.227 0.000 2.154 38 R HA -0.195 4.141 4.340 -0.008 0.000 0.248 38 R C 1.946 178.071 176.300 -0.292 0.000 1.155 38 R CA 2.286 58.188 56.100 -0.330 0.000 0.979 38 R CB -0.180 29.991 30.300 -0.215 0.000 0.869 38 R HN 0.755 nan 8.270 nan 0.000 0.452 39 S N -0.416 115.168 115.700 -0.193 0.000 2.440 39 S HA -0.127 4.338 4.470 -0.008 0.000 0.238 39 S C 1.926 176.404 174.600 -0.203 0.000 1.010 39 S CA 1.251 59.376 58.200 -0.124 0.000 0.972 39 S CB -0.292 62.909 63.200 0.002 0.000 0.774 39 S HN 0.222 nan 8.310 nan 0.000 0.501 40 V N 1.561 121.202 119.914 -0.456 0.000 2.667 40 V HA 0.018 4.134 4.120 -0.008 0.000 0.252 40 V C 2.063 177.949 176.094 -0.346 0.000 1.065 40 V CA 1.074 63.025 62.300 -0.582 0.000 1.083 40 V CB -0.652 30.579 31.823 -0.986 0.000 0.692 40 V HN 0.572 nan 8.190 nan 0.000 0.468 41 L N 0.986 122.003 121.223 -0.344 0.000 1.978 41 L HA -0.152 4.184 4.340 -0.008 0.000 0.218 41 L C 0.190 176.957 176.870 -0.173 0.000 1.075 41 L CA 2.375 57.042 54.840 -0.288 0.000 0.767 41 L CB -2.220 39.625 42.059 -0.357 0.000 0.890 41 L HN 0.354 nan 8.230 nan 0.000 0.434 42 P HA -0.104 nan 4.420 nan 0.000 0.218 42 P C 1.834 179.100 177.300 -0.057 0.000 1.149 42 P CA 1.110 64.177 63.100 -0.055 0.000 0.817 42 P CB -0.048 31.635 31.700 -0.029 0.000 0.785 43 V N -0.171 119.695 119.914 -0.079 0.000 2.358 43 V HA -0.199 3.916 4.120 -0.008 0.000 0.246 43 V C 2.520 178.534 176.094 -0.134 0.000 1.047 43 V CA 1.393 63.644 62.300 -0.081 0.000 1.035 43 V CB -1.101 30.694 31.823 -0.047 0.000 0.658 43 V HN 0.016 nan 8.190 nan 0.000 0.452 44 I N 0.283 120.754 120.570 -0.165 0.000 2.163 44 I HA -0.294 3.872 4.170 -0.008 0.000 0.243 44 I C 2.624 178.672 176.117 -0.115 0.000 1.085 44 I CA 2.117 63.313 61.300 -0.173 0.000 1.347 44 I CB -0.337 37.550 38.000 -0.187 0.000 1.044 44 I HN 0.394 nan 8.210 nan 0.000 0.408 45 E N 1.159 121.309 120.200 -0.082 0.000 2.058 45 E HA -0.305 4.040 4.350 -0.008 0.000 0.194 45 E C 2.339 178.929 176.600 -0.016 0.000 0.997 45 E CA 1.541 57.925 56.400 -0.026 0.000 0.801 45 E CB -0.058 29.662 29.700 0.033 0.000 0.746 45 E HN 0.257 nan 8.360 nan 0.000 0.450 46 R N 0.224 120.708 120.500 -0.026 0.000 2.080 46 R HA -0.156 4.180 4.340 -0.008 0.000 0.236 46 R C 2.475 178.757 176.300 -0.030 0.000 1.137 46 R CA 1.823 57.912 56.100 -0.018 0.000 0.943 46 R CB -0.378 29.911 30.300 -0.019 0.000 0.846 46 R HN 0.255 nan 8.270 nan 0.000 0.431 47 L N -0.487 120.688 121.223 -0.080 0.000 2.083 47 L HA -0.059 4.276 4.340 -0.008 0.000 0.209 47 L C 2.548 179.393 176.870 -0.043 0.000 1.083 47 L CA 1.402 56.179 54.840 -0.105 0.000 0.752 47 L CB -0.676 41.199 42.059 -0.308 0.000 0.899 47 L HN 0.525 nan 8.230 nan 0.000 0.433 48 G N -1.069 107.704 108.800 -0.046 0.000 2.511 48 G HA2 0.075 4.030 3.960 -0.008 0.000 0.217 48 G HA3 0.075 4.030 3.960 -0.008 0.000 0.217 48 G C 1.260 176.168 174.900 0.013 0.000 1.133 48 G CA 0.565 45.659 45.100 -0.010 0.000 0.792 48 G HN 0.542 nan 8.290 nan 0.000 0.539 49 G N -0.697 108.110 108.800 0.012 0.000 2.176 49 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.252 49 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.252 49 G C 0.065 174.985 174.900 0.034 0.000 1.024 49 G CA 0.916 46.030 45.100 0.024 0.000 0.755 49 G HN 0.842 nan 8.290 nan 0.000 0.507 50 K N -1.121 119.304 120.400 0.041 0.000 2.597 50 K HA 0.434 4.749 4.320 -0.008 0.000 0.282 50 K C -1.347 175.310 176.600 0.096 0.000 0.975 50 K CA -0.878 55.449 56.287 0.068 0.000 0.867 50 K CB 1.092 33.625 32.500 0.056 0.000 1.465 50 K HN 0.241 nan 8.250 nan 0.000 0.417 51 H N 3.117 122.195 119.070 0.014 0.000 2.562 51 H HA 0.437 4.988 4.556 -0.008 0.000 0.314 51 H C -2.342 173.001 175.328 0.024 0.000 1.079 51 H CA -1.380 54.678 56.048 0.015 0.000 1.349 51 H CB 1.203 30.978 29.762 0.022 0.000 1.432 51 H HN 0.246 nan 8.280 nan 0.000 0.479 52 P HA 0.213 nan 4.420 nan 0.000 0.299 52 P C -0.727 176.250 177.300 -0.538 0.000 1.323 52 P CA -0.787 62.102 63.100 -0.353 0.000 0.896 52 P CB 1.788 33.368 31.700 -0.201 0.000 1.081 53 T N 2.849 117.267 114.554 -0.227 0.000 2.907 53 T HA 0.317 4.663 4.350 -0.008 0.000 0.298 53 T C -0.469 174.222 174.700 -0.016 0.000 1.017 53 T CA 0.424 62.468 62.100 -0.094 0.000 1.118 53 T CB -0.121 68.725 68.868 -0.037 0.000 0.948 53 T HN 0.256 nan 8.240 nan 0.000 0.531 54 F N 3.779 123.668 119.950 -0.102 0.000 2.467 54 F HA 0.616 5.138 4.527 -0.008 0.000 0.336 54 F C -1.090 174.693 175.800 -0.029 0.000 1.123 54 F CA -1.152 56.803 58.000 -0.075 0.000 0.964 54 F CB 1.107 40.067 39.000 -0.067 0.000 1.136 54 F HN 0.252 nan 8.300 nan 0.000 0.447 55 V N 5.933 125.289 119.914 -0.931 0.000 2.444 55 V HA 0.266 4.381 4.120 -0.008 0.000 0.294 55 V C -0.384 175.064 176.094 -1.077 0.000 1.022 55 V CA -0.927 60.922 62.300 -0.751 0.000 0.850 55 V CB 1.481 33.102 31.823 -0.336 0.000 0.992 55 V HN 0.771 nan 8.190 nan 0.000 0.426 56 E N 3.429 123.157 120.200 -0.788 0.000 2.259 56 E HA 0.607 4.952 4.350 -0.008 0.000 0.281 56 E C 0.169 176.653 176.600 -0.193 0.000 1.037 56 E CA 0.240 56.393 56.400 -0.412 0.000 0.854 56 E CB 1.119 30.799 29.700 -0.032 0.000 1.051 56 E HN 0.945 nan 8.360 nan 0.000 0.409 57 G N 3.346 112.075 108.800 -0.118 0.000 2.322 57 G HA2 0.088 4.044 3.960 -0.008 0.000 0.295 57 G HA3 0.088 4.044 3.960 -0.008 0.000 0.295 57 G C -1.817 173.073 174.900 -0.016 0.000 1.369 57 G CA -0.752 44.314 45.100 -0.056 0.000 0.821 57 G HN 0.517 nan 8.290 nan 0.000 0.536 58 D N -0.170 120.232 120.400 0.003 0.000 2.362 58 D HA 0.368 5.003 4.640 -0.008 0.000 0.247 58 D C 1.959 178.278 176.300 0.032 0.000 1.050 58 D CA -0.557 53.459 54.000 0.026 0.000 0.839 58 D CB 1.944 42.760 40.800 0.027 0.000 1.283 58 D HN 0.488 nan 8.370 nan 0.000 0.477 59 I N 1.164 121.770 120.570 0.059 0.000 2.423 59 I HA -0.213 3.953 4.170 -0.008 0.000 0.254 59 I C 1.693 177.831 176.117 0.035 0.000 1.151 59 I CA 0.766 62.102 61.300 0.061 0.000 1.421 59 I CB -0.131 37.940 38.000 0.119 0.000 1.079 59 I HN 0.136 nan 8.210 nan 0.000 0.431 60 R N 1.351 121.874 120.500 0.038 0.000 2.237 60 R HA -0.030 4.305 4.340 -0.008 0.000 0.219 60 R C 0.824 177.133 176.300 0.014 0.000 1.080 60 R CA 0.567 56.682 56.100 0.024 0.000 0.995 60 R CB -0.635 29.681 30.300 0.027 0.000 0.875 60 R HN 0.381 nan 8.270 nan 0.000 0.462 61 N N 1.819 120.527 118.700 0.014 0.000 2.663 61 N HA -0.054 4.681 4.740 -0.008 0.000 0.250 61 N C 0.455 175.969 175.510 0.006 0.000 1.129 61 N CA 0.149 53.205 53.050 0.009 0.000 0.995 61 N CB 0.729 39.222 38.487 0.009 0.000 1.324 61 N HN 0.190 nan 8.380 nan 0.000 0.512 62 E N 2.796 122.997 120.200 0.002 0.000 2.097 62 E HA -0.248 4.097 4.350 -0.008 0.000 0.196 62 E C 1.405 178.008 176.600 0.006 0.000 1.000 62 E CA 1.430 57.828 56.400 -0.002 0.000 0.804 62 E CB 0.121 29.816 29.700 -0.008 0.000 0.740 62 E HN 0.676 nan 8.360 nan 0.000 0.454 63 A N 0.996 123.822 122.820 0.011 0.000 1.865 63 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 63 A C 2.165 179.764 177.584 0.026 0.000 1.191 63 A CA 1.573 53.621 52.037 0.020 0.000 0.623 63 A CB -0.780 18.230 19.000 0.017 0.000 0.826 63 A HN 0.399 nan 8.150 nan 0.000 0.444 64 L N -0.943 120.291 121.223 0.018 0.000 2.083 64 L HA -0.140 4.195 4.340 -0.008 0.000 0.209 64 L C 2.335 179.217 176.870 0.021 0.000 1.083 64 L CA 1.851 56.703 54.840 0.019 0.000 0.752 64 L CB -0.440 41.623 42.059 0.007 0.000 0.899 64 L HN 0.302 nan 8.230 nan 0.000 0.433 65 M N -1.058 118.550 119.600 0.013 0.000 2.086 65 M HA -0.168 4.307 4.480 -0.008 0.000 0.261 65 M C 2.213 178.517 176.300 0.006 0.000 1.067 65 M CA 2.123 57.428 55.300 0.008 0.000 1.116 65 M CB -1.827 30.772 32.600 -0.000 0.000 1.348 65 M HN 0.260 nan 8.290 nan 0.000 0.407 66 T N 0.028 114.587 114.554 0.008 0.000 2.788 66 T HA -0.170 4.175 4.350 -0.008 0.000 0.268 66 T C 1.807 176.547 174.700 0.066 0.000 1.044 66 T CA 1.543 63.642 62.100 -0.003 0.000 1.139 66 T CB -0.173 68.718 68.868 0.038 0.000 0.867 66 T HN 0.463 nan 8.240 nan 0.000 0.454 67 E N 0.592 120.850 120.200 0.096 0.000 2.031 67 E HA -0.102 4.244 4.350 -0.008 0.000 0.193 67 E C 2.189 178.865 176.600 0.127 0.000 0.994 67 E CA 0.987 57.462 56.400 0.124 0.000 0.800 67 E CB -0.208 29.537 29.700 0.074 0.000 0.752 67 E HN 0.446 nan 8.360 nan 0.000 0.447 68 I N 0.959 121.592 120.570 0.106 0.000 2.163 68 I HA -0.333 3.832 4.170 -0.008 0.000 0.243 68 I C 2.446 178.676 176.117 0.188 0.000 1.085 68 I CA 1.041 62.442 61.300 0.167 0.000 1.347 68 I CB -0.244 37.806 38.000 0.082 0.000 1.044 68 I HN 0.249 nan 8.210 nan 0.000 0.408 69 L N -0.511 120.752 121.223 0.065 0.000 2.042 69 L HA -0.280 4.056 4.340 -0.008 0.000 0.210 69 L C 2.517 179.396 176.870 0.014 0.000 1.076 69 L CA 1.720 56.558 54.840 -0.002 0.000 0.749 69 L CB -0.863 41.121 42.059 -0.125 0.000 0.893 69 L HN 0.325 nan 8.230 nan 0.000 0.432 70 H N -0.757 118.337 119.070 0.040 0.000 2.333 70 H HA -0.140 4.411 4.556 -0.008 0.000 0.302 70 H C 1.981 177.302 175.328 -0.012 0.000 1.075 70 H CA 1.110 57.165 56.048 0.012 0.000 1.348 70 H CB 0.218 29.981 29.762 0.001 0.000 1.393 70 H HN 0.251 nan 8.280 nan 0.000 0.509 71 D N -0.026 120.447 120.400 0.121 0.000 2.133 71 D HA -0.158 4.477 4.640 -0.008 0.000 0.195 71 D C 1.213 177.360 176.300 -0.255 0.000 0.997 71 D CA 1.395 55.333 54.000 -0.104 0.000 0.840 71 D CB -0.227 40.443 40.800 -0.215 0.000 0.947 71 D HN 0.631 nan 8.370 nan 0.000 0.452 72 H N -0.715 118.384 119.070 0.049 0.000 2.520 72 H HA 0.493 5.044 4.556 -0.008 0.000 0.284 72 H C 0.636 175.984 175.328 0.033 0.000 1.037 72 H CA 0.392 56.461 56.048 0.036 0.000 1.168 72 H CB 0.510 30.288 29.762 0.028 0.000 1.497 72 H HN 0.009 nan 8.280 nan 0.000 0.547 73 A N 1.549 124.437 122.820 0.114 0.000 2.687 73 A HA -0.203 4.113 4.320 -0.008 0.000 0.299 73 A C 0.378 178.002 177.584 0.066 0.000 1.497 73 A CA 0.094 52.178 52.037 0.079 0.000 0.751 73 A CB -2.382 16.657 19.000 0.065 0.000 1.048 73 A HN 0.256 nan 8.150 nan 0.000 0.464 74 I N 0.671 121.276 120.570 0.059 0.000 2.710 74 I HA 0.030 4.196 4.170 -0.008 0.000 0.286 74 I C 1.178 177.288 176.117 -0.012 0.000 1.181 74 I CA 0.401 61.716 61.300 0.025 0.000 1.430 74 I CB 0.252 38.259 38.000 0.011 0.000 1.367 74 I HN 0.429 nan 8.210 nan 0.000 0.577 75 D N 2.731 123.122 120.400 -0.015 0.000 2.379 75 D HA 0.025 4.660 4.640 -0.008 0.000 0.218 75 D C 0.795 177.058 176.300 -0.061 0.000 1.006 75 D CA 0.874 54.853 54.000 -0.036 0.000 0.893 75 D CB 0.876 41.667 40.800 -0.014 0.000 1.019 75 D HN 0.562 nan 8.370 nan 0.000 0.503 76 T N -0.072 114.451 114.554 -0.051 0.000 2.894 76 T HA 0.488 4.833 4.350 -0.008 0.000 0.309 76 T C -1.801 172.874 174.700 -0.041 0.000 1.208 76 T CA -0.562 61.505 62.100 -0.055 0.000 1.016 76 T CB 1.858 70.685 68.868 -0.069 0.000 1.192 76 T HN -0.298 nan 8.240 nan 0.000 0.491 77 V N 4.893 124.791 119.914 -0.025 0.000 2.531 77 V HA 0.556 4.671 4.120 -0.008 0.000 0.301 77 V C -0.408 175.560 176.094 -0.210 0.000 1.034 77 V CA -0.771 61.507 62.300 -0.036 0.000 0.865 77 V CB 1.602 33.502 31.823 0.127 0.000 0.995 77 V HN 0.791 nan 8.190 nan 0.000 0.424 78 I N 4.333 124.790 120.570 -0.188 0.000 2.330 78 I HA 0.361 4.527 4.170 -0.008 0.000 0.289 78 I C -0.497 175.436 176.117 -0.306 0.000 1.001 78 I CA -0.517 60.597 61.300 -0.310 0.000 1.193 78 I CB 1.003 38.871 38.000 -0.221 0.000 1.345 78 I HN 0.669 nan 8.210 nan 0.000 0.461 79 H N 6.740 125.480 119.070 -0.550 0.000 2.661 79 H HA 0.362 4.913 4.556 -0.008 0.000 0.290 79 H C -0.581 174.606 175.328 -0.236 0.000 1.082 79 H CA -0.656 55.232 56.048 -0.267 0.000 1.234 79 H CB 0.461 30.151 29.762 -0.121 0.000 1.387 79 H HN 0.439 nan 8.280 nan 0.000 0.476 80 F N 2.453 122.339 119.950 -0.107 0.000 2.720 80 F HA 0.380 4.903 4.527 -0.008 0.000 0.301 80 F C 1.555 177.268 175.800 -0.144 0.000 1.103 80 F CA 0.288 58.203 58.000 -0.143 0.000 1.291 80 F CB 0.006 38.964 39.000 -0.069 0.000 1.086 80 F HN 0.564 nan 8.300 nan 0.000 0.592 81 A N 1.007 123.873 122.820 0.077 0.000 2.520 81 A HA 0.509 4.824 4.320 -0.008 0.000 0.245 81 A C 0.739 178.365 177.584 0.070 0.000 1.072 81 A CA 1.038 53.151 52.037 0.126 0.000 0.761 81 A CB -0.765 18.383 19.000 0.246 0.000 1.004 81 A HN 0.530 nan 8.150 nan 0.000 0.499 82 G N 0.491 109.342 108.800 0.085 0.000 2.324 82 G HA2 0.431 4.387 3.960 -0.008 0.000 0.293 82 G HA3 0.431 4.387 3.960 -0.008 0.000 0.293 82 G C -1.319 173.592 174.900 0.019 0.000 1.297 82 G CA -0.966 44.175 45.100 0.068 0.000 0.853 82 G HN 0.828 nan 8.290 nan 0.000 0.535 83 L N -0.085 121.092 121.223 -0.076 0.000 2.322 83 L HA 0.646 4.982 4.340 -0.008 0.000 0.279 83 L C 0.505 177.445 176.870 0.117 0.000 1.036 83 L CA -0.869 53.844 54.840 -0.211 0.000 0.807 83 L CB 2.044 43.539 42.059 -0.938 0.000 1.226 83 L HN 0.853 nan 8.230 nan 0.000 0.433 84 K N 0.236 120.729 120.400 0.155 0.000 2.589 84 K HA 0.411 4.726 4.320 -0.008 0.000 0.198 84 K C -0.216 176.233 176.600 -0.251 0.000 1.114 84 K CA -0.295 55.937 56.287 -0.091 0.000 1.070 84 K CB 1.039 33.485 32.500 -0.090 0.000 0.860 84 K HN 0.402 nan 8.250 nan 0.000 0.536 85 A N 1.317 124.196 122.820 0.098 0.000 2.343 85 A HA 0.380 4.695 4.320 -0.008 0.000 0.305 85 A C 1.154 178.623 177.584 -0.192 0.000 1.308 85 A CA -0.673 51.351 52.037 -0.020 0.000 0.949 85 A CB 0.099 19.157 19.000 0.096 0.000 1.148 85 A HN 0.086 nan 8.150 nan 0.000 0.545 86 V N 3.762 123.532 119.914 -0.240 0.000 2.287 86 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 86 V C 2.771 178.757 176.094 -0.179 0.000 1.053 86 V CA 2.769 64.950 62.300 -0.198 0.000 1.027 86 V CB -1.221 30.539 31.823 -0.105 0.000 0.646 86 V HN 0.920 nan 8.190 nan 0.000 0.447 87 G N -0.869 107.860 108.800 -0.118 0.000 2.418 87 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.217 87 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.217 87 G C 1.542 176.365 174.900 -0.127 0.000 1.158 87 G CA 0.921 45.963 45.100 -0.096 0.000 0.771 87 G HN 0.592 nan 8.290 nan 0.000 0.545 88 E N 0.932 121.051 120.200 -0.135 0.000 2.153 88 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 88 E C 2.678 179.083 176.600 -0.325 0.000 0.988 88 E CA 1.381 57.712 56.400 -0.114 0.000 0.811 88 E CB -0.177 29.547 29.700 0.040 0.000 0.746 88 E HN 0.511 nan 8.360 nan 0.000 0.466 89 S N -0.321 114.929 115.700 -0.751 0.000 2.383 89 S HA -0.149 4.317 4.470 -0.008 0.000 0.229 89 S C 2.031 176.400 174.600 -0.385 0.000 1.030 89 S CA 1.403 58.985 58.200 -1.029 0.000 1.002 89 S CB -0.474 62.109 63.200 -1.029 0.000 0.829 89 S HN 0.180 nan 8.310 nan 0.000 0.467 90 V N 1.621 121.396 119.914 -0.232 0.000 2.453 90 V HA -0.078 4.037 4.120 -0.008 0.000 0.247 90 V C 2.896 178.952 176.094 -0.062 0.000 1.048 90 V CA 1.659 63.893 62.300 -0.109 0.000 1.049 90 V CB -0.701 31.075 31.823 -0.078 0.000 0.672 90 V HN 0.486 nan 8.190 nan 0.000 0.457 91 Q N 0.463 120.225 119.800 -0.064 0.000 2.212 91 Q HA 0.021 4.356 4.340 -0.008 0.000 0.199 91 Q C 0.903 176.912 176.000 0.015 0.000 0.950 91 Q CA 0.915 56.709 55.803 -0.015 0.000 0.863 91 Q CB 0.020 28.755 28.738 -0.004 0.000 0.944 91 Q HN 0.591 nan 8.270 nan 0.000 0.465 92 K N 0.731 121.141 120.400 0.017 0.000 3.084 92 K HA 0.209 4.524 4.320 -0.008 0.000 0.172 92 K C -2.075 174.609 176.600 0.139 0.000 1.078 92 K CA -1.234 55.111 56.287 0.097 0.000 0.875 92 K CB 1.465 34.060 32.500 0.157 0.000 1.064 92 K HN -0.129 nan 8.250 nan 0.000 0.597 93 P HA -0.225 nan 4.420 nan 0.000 0.215 93 P C 1.313 178.752 177.300 0.231 0.000 1.157 93 P CA 1.221 64.388 63.100 0.111 0.000 0.874 93 P CB 0.231 32.042 31.700 0.186 0.000 0.790 94 L N -0.350 121.015 121.223 0.238 0.000 2.043 94 L HA -0.196 4.139 4.340 -0.008 0.000 0.212 94 L C 2.691 179.687 176.870 0.210 0.000 1.075 94 L CA 1.856 56.843 54.840 0.245 0.000 0.752 94 L CB -1.111 41.042 42.059 0.156 0.000 0.891 94 L HN 0.037 nan 8.230 nan 0.000 0.432 95 E N -0.915 119.394 120.200 0.182 0.000 2.110 95 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 95 E C 2.090 178.715 176.600 0.043 0.000 0.988 95 E CA 1.374 57.843 56.400 0.115 0.000 0.804 95 E CB -0.057 29.712 29.700 0.115 0.000 0.745 95 E HN 0.415 nan 8.360 nan 0.000 0.458 96 Y N -1.057 119.236 120.300 -0.012 0.000 2.184 96 Y HA -0.197 4.349 4.550 -0.008 0.000 0.290 96 Y C 1.895 177.743 175.900 -0.085 0.000 1.129 96 Y CA 1.218 59.271 58.100 -0.077 0.000 1.144 96 Y CB -0.374 37.977 38.460 -0.181 0.000 0.995 96 Y HN 0.134 nan 8.280 nan 0.000 0.513 97 Y N -0.404 120.003 120.300 0.179 0.000 2.224 97 Y HA -0.221 4.324 4.550 -0.008 0.000 0.289 97 Y C 2.288 178.222 175.900 0.058 0.000 1.146 97 Y CA 1.455 59.612 58.100 0.096 0.000 1.182 97 Y CB -0.711 37.789 38.460 0.067 0.000 0.983 97 Y HN 0.124 nan 8.280 nan 0.000 0.524 98 D N -0.348 120.166 120.400 0.190 0.000 2.084 98 D HA -0.171 4.464 4.640 -0.008 0.000 0.196 98 D C 1.849 178.194 176.300 0.075 0.000 0.985 98 D CA 1.452 55.518 54.000 0.111 0.000 0.826 98 D CB -0.271 40.578 40.800 0.082 0.000 0.978 98 D HN 0.152 nan 8.370 nan 0.000 0.456 99 N N -0.123 118.599 118.700 0.038 0.000 2.120 99 N HA -0.107 4.628 4.740 -0.008 0.000 0.188 99 N C 1.353 176.909 175.510 0.078 0.000 1.024 99 N CA 0.905 53.970 53.050 0.026 0.000 0.852 99 N CB -0.156 38.294 38.487 -0.061 0.000 1.003 99 N HN 0.259 nan 8.380 nan 0.000 0.424 100 N N 0.350 119.098 118.700 0.080 0.000 2.245 100 N HA -0.022 4.713 4.740 -0.008 0.000 0.185 100 N C 2.026 177.619 175.510 0.139 0.000 1.036 100 N CA 0.585 53.718 53.050 0.137 0.000 0.857 100 N CB -0.676 37.883 38.487 0.120 0.000 1.015 100 N HN -0.029 nan 8.380 nan 0.000 0.436 101 V N 1.814 121.808 119.914 0.133 0.000 2.231 101 V HA -0.126 3.990 4.120 -0.008 0.000 0.240 101 V C 2.160 178.281 176.094 0.046 0.000 1.039 101 V CA 1.615 63.971 62.300 0.094 0.000 0.998 101 V CB -0.829 31.081 31.823 0.145 0.000 0.639 101 V HN 0.257 nan 8.190 nan 0.000 0.451 102 N N 1.204 119.939 118.700 0.058 0.000 2.104 102 N HA -0.132 4.603 4.740 -0.008 0.000 0.190 102 N C 1.846 177.368 175.510 0.021 0.000 1.024 102 N CA 1.878 54.943 53.050 0.025 0.000 0.853 102 N CB -0.745 37.762 38.487 0.033 0.000 1.008 102 N HN 0.406 nan 8.380 nan 0.000 0.424 103 G N -1.113 107.721 108.800 0.056 0.000 2.476 103 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.218 103 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.218 103 G C 1.494 176.424 174.900 0.050 0.000 1.164 103 G CA 1.646 46.791 45.100 0.075 0.000 0.768 103 G HN 0.422 nan 8.290 nan 0.000 0.560 104 T N 0.745 115.334 114.554 0.058 0.000 2.904 104 T HA -0.027 4.318 4.350 -0.008 0.000 0.267 104 T C 2.216 176.819 174.700 -0.161 0.000 1.059 104 T CA 0.942 63.005 62.100 -0.061 0.000 1.137 104 T CB -0.120 68.735 68.868 -0.021 0.000 0.879 104 T HN 0.137 nan 8.240 nan 0.000 0.467 105 L N 1.483 122.634 121.223 -0.119 0.000 2.046 105 L HA 0.002 4.338 4.340 -0.008 0.000 0.208 105 L C 2.410 179.208 176.870 -0.119 0.000 1.077 105 L CA 1.657 56.412 54.840 -0.142 0.000 0.747 105 L CB -0.372 41.625 42.059 -0.102 0.000 0.896 105 L HN -0.025 nan 8.230 nan 0.000 0.432 106 R N -0.603 119.851 120.500 -0.076 0.000 2.081 106 R HA -0.122 4.214 4.340 -0.008 0.000 0.235 106 R C 2.179 178.440 176.300 -0.066 0.000 1.131 106 R CA 1.541 57.608 56.100 -0.055 0.000 0.960 106 R CB -1.181 29.104 30.300 -0.025 0.000 0.856 106 R HN 0.362 nan 8.270 nan 0.000 0.436 107 L N 1.922 123.092 121.223 -0.089 0.000 2.017 107 L HA -0.099 4.236 4.340 -0.008 0.000 0.208 107 L C 2.283 179.089 176.870 -0.106 0.000 1.073 107 L CA 1.564 56.348 54.840 -0.094 0.000 0.745 107 L CB -0.547 41.414 42.059 -0.163 0.000 0.894 107 L HN 0.178 nan 8.230 nan 0.000 0.432 108 I N -3.950 116.501 120.570 -0.198 0.000 2.614 108 I HA -0.118 4.047 4.170 -0.008 0.000 0.258 108 I C 2.141 178.210 176.117 -0.081 0.000 1.189 108 I CA 1.136 62.322 61.300 -0.190 0.000 1.462 108 I CB -0.792 36.951 38.000 -0.429 0.000 1.092 108 I HN 0.106 nan 8.210 nan 0.000 0.442 109 S N 1.805 117.445 115.700 -0.100 0.000 2.368 109 S HA -0.043 4.422 4.470 -0.008 0.000 0.224 109 S C 2.369 176.956 174.600 -0.021 0.000 1.029 109 S CA 1.446 59.607 58.200 -0.065 0.000 0.988 109 S CB -0.359 62.801 63.200 -0.067 0.000 0.838 109 S HN 0.678 nan 8.310 nan 0.000 0.462 110 A N 1.541 124.347 122.820 -0.024 0.000 1.902 110 A HA -0.071 4.244 4.320 -0.008 0.000 0.217 110 A C 2.147 179.716 177.584 -0.024 0.000 1.181 110 A CA 1.494 53.518 52.037 -0.021 0.000 0.623 110 A CB -0.654 18.333 19.000 -0.022 0.000 0.818 110 A HN 0.465 nan 8.150 nan 0.000 0.443 111 M N -1.208 118.398 119.600 0.011 0.000 2.108 111 M HA -0.176 4.300 4.480 -0.008 0.000 0.261 111 M C 2.381 178.718 176.300 0.062 0.000 1.066 111 M CA 1.286 56.597 55.300 0.019 0.000 1.107 111 M CB -0.317 32.338 32.600 0.092 0.000 1.356 111 M HN 0.269 nan 8.290 nan 0.000 0.406 112 R N 0.154 120.750 120.500 0.160 0.000 2.083 112 R HA -0.085 4.250 4.340 -0.008 0.000 0.237 112 R C 2.211 178.551 176.300 0.067 0.000 1.137 112 R CA 1.835 58.037 56.100 0.171 0.000 0.951 112 R CB -0.993 29.369 30.300 0.103 0.000 0.851 112 R HN 0.426 nan 8.270 nan 0.000 0.434 113 A N 0.411 123.246 122.820 0.025 0.000 2.015 113 A HA 0.033 4.349 4.320 -0.008 0.000 0.219 113 A C 1.955 179.533 177.584 -0.009 0.000 1.163 113 A CA 1.522 53.572 52.037 0.022 0.000 0.646 113 A CB -0.154 18.862 19.000 0.027 0.000 0.806 113 A HN 0.337 nan 8.150 nan 0.000 0.448 114 A N -0.968 121.771 122.820 -0.136 0.000 2.308 114 A HA 0.269 4.584 4.320 -0.008 0.000 0.217 114 A C 0.605 178.084 177.584 -0.175 0.000 1.216 114 A CA 0.291 52.104 52.037 -0.374 0.000 0.864 114 A CB -0.282 18.358 19.000 -0.599 0.000 0.902 114 A HN 0.483 nan 8.150 nan 0.000 0.499 115 N N -0.600 118.056 118.700 -0.073 0.000 2.754 115 N HA -0.125 4.610 4.740 -0.008 0.000 0.248 115 N C -0.520 174.910 175.510 -0.133 0.000 1.093 115 N CA 1.008 54.024 53.050 -0.057 0.000 0.699 115 N CB -1.677 36.806 38.487 -0.007 0.000 1.016 115 N HN 0.266 nan 8.380 nan 0.000 0.552 116 V N 1.226 121.021 119.914 -0.198 0.000 2.370 116 V HA 0.249 4.364 4.120 -0.008 0.000 0.279 116 V C 1.269 176.995 176.094 -0.612 0.000 1.029 116 V CA -0.309 61.820 62.300 -0.284 0.000 0.870 116 V CB 1.841 33.542 31.823 -0.204 0.000 0.984 116 V HN 0.268 nan 8.190 nan 0.000 0.451 117 K N 2.083 122.070 120.400 -0.689 0.000 2.506 117 K HA 0.311 4.626 4.320 -0.008 0.000 0.204 117 K C -0.404 175.722 176.600 -0.790 0.000 1.045 117 K CA -0.403 55.127 56.287 -1.263 0.000 1.074 117 K CB 0.548 32.532 32.500 -0.860 0.000 0.842 117 K HN 0.501 nan 8.250 nan 0.000 0.514 118 N N 1.310 119.752 118.700 -0.429 0.000 2.407 118 N HA 0.332 5.067 4.740 -0.008 0.000 0.277 118 N C -1.975 173.566 175.510 0.051 0.000 0.995 118 N CA -0.315 52.663 53.050 -0.121 0.000 0.903 118 N CB 1.166 39.609 38.487 -0.072 0.000 1.218 118 N HN 0.123 nan 8.380 nan 0.000 0.487 119 F N 2.713 122.665 119.950 0.003 0.000 2.569 119 F HA 0.535 5.057 4.527 -0.008 0.000 0.312 119 F C -1.266 174.610 175.800 0.127 0.000 1.109 119 F CA -0.945 57.107 58.000 0.087 0.000 0.919 119 F CB 1.261 40.399 39.000 0.230 0.000 1.211 119 F HN 0.199 nan 8.300 nan 0.000 0.446 120 I N 6.690 127.049 120.570 -0.351 0.000 2.411 120 I HA 0.223 4.389 4.170 -0.008 0.000 0.284 120 I C -1.014 174.864 176.117 -0.399 0.000 1.012 120 I CA -0.680 60.470 61.300 -0.249 0.000 1.119 120 I CB 0.968 38.836 38.000 -0.221 0.000 1.261 120 I HN 0.396 nan 8.210 nan 0.000 0.448 121 F N 5.245 125.030 119.950 -0.276 0.000 2.410 121 F HA 0.385 4.908 4.527 -0.008 0.000 0.349 121 F C 0.725 176.470 175.800 -0.092 0.000 1.117 121 F CA -0.637 57.269 58.000 -0.157 0.000 1.104 121 F CB 1.388 40.484 39.000 0.159 0.000 1.122 121 F HN 0.341 nan 8.300 nan 0.000 0.483 122 S N 4.746 120.024 115.700 -0.703 0.000 2.700 122 S HA 0.129 4.594 4.470 -0.008 0.000 0.321 122 S C 0.413 174.347 174.600 -1.110 0.000 1.161 122 S CA -0.104 57.783 58.200 -0.522 0.000 1.078 122 S CB -0.129 62.922 63.200 -0.248 0.000 1.302 122 S HN 0.747 nan 8.310 nan 0.000 0.540 123 S N 2.450 117.636 115.700 -0.857 0.000 2.552 123 S HA 0.692 5.158 4.470 -0.008 0.000 0.271 123 S C 0.094 174.273 174.600 -0.703 0.000 1.168 123 S CA -0.493 57.249 58.200 -0.764 0.000 1.026 123 S CB 0.963 63.957 63.200 -0.342 0.000 1.120 123 S HN 0.633 nan 8.310 nan 0.000 0.514 124 S N -1.053 114.346 115.700 -0.502 0.000 2.533 124 S HA 0.608 5.073 4.470 -0.008 0.000 0.271 124 S C 0.046 174.410 174.600 -0.394 0.000 1.143 124 S CA -0.053 57.861 58.200 -0.477 0.000 0.891 124 S CB 1.070 64.111 63.200 -0.266 0.000 1.105 124 S HN 1.006 nan 8.310 nan 0.000 0.468 125 A N 2.518 125.055 122.820 -0.473 0.000 2.239 125 A HA 0.103 4.419 4.320 -0.008 0.000 0.209 125 A C 1.919 179.367 177.584 -0.227 0.000 1.171 125 A CA 1.545 53.320 52.037 -0.436 0.000 0.768 125 A CB -1.253 16.959 19.000 -1.312 0.000 0.790 125 A HN 1.303 nan 8.150 nan 0.000 0.478 126 T N -1.522 112.909 114.554 -0.205 0.000 2.929 126 T HA -0.135 4.210 4.350 -0.008 0.000 0.271 126 T C 1.695 176.267 174.700 -0.212 0.000 1.085 126 T CA 1.314 63.325 62.100 -0.148 0.000 1.125 126 T CB -1.225 67.610 68.868 -0.055 0.000 0.874 126 T HN 0.804 nan 8.240 nan 0.000 0.494 127 V N -1.426 118.309 119.914 -0.297 0.000 2.568 127 V HA -0.141 3.975 4.120 -0.008 0.000 0.253 127 V C 2.163 178.019 176.094 -0.397 0.000 1.072 127 V CA 0.987 63.078 62.300 -0.348 0.000 1.084 127 V CB -1.641 29.942 31.823 -0.400 0.000 0.676 127 V HN 0.473 nan 8.190 nan 0.000 0.469 128 Y N 2.493 122.576 120.300 -0.363 0.000 2.497 128 Y HA 0.362 4.907 4.550 -0.009 0.000 0.292 128 Y C 2.138 177.796 175.900 -0.403 0.000 1.137 128 Y CA 0.829 58.640 58.100 -0.482 0.000 1.285 128 Y CB -0.963 36.866 38.460 -1.051 0.000 0.991 128 Y HN 0.596 nan 8.280 nan 0.000 0.556 129 G N 0.374 109.052 108.800 -0.204 0.000 2.564 129 G HA2 -0.397 3.558 3.960 -0.008 0.000 0.273 129 G HA3 -0.397 3.558 3.960 -0.008 0.000 0.273 129 G C -0.637 174.183 174.900 -0.134 0.000 1.242 129 G CA 0.173 45.185 45.100 -0.147 0.000 0.951 129 G HN 0.332 nan 8.290 nan 0.000 0.564 130 D N 1.300 121.656 120.400 -0.073 0.000 2.455 130 D HA 0.403 5.038 4.640 -0.008 0.000 0.234 130 D C 0.080 176.379 176.300 -0.003 0.000 1.224 130 D CA 0.013 53.994 54.000 -0.031 0.000 0.999 130 D CB -0.044 40.751 40.800 -0.010 0.000 1.072 130 D HN 0.423 nan 8.370 nan 0.000 0.514 131 N N 3.000 121.734 118.700 0.058 0.000 2.476 131 N HA 0.237 4.972 4.740 -0.008 0.000 0.257 131 N C -2.022 173.610 175.510 0.203 0.000 0.970 131 N CA -1.963 51.177 53.050 0.149 0.000 0.938 131 N CB 1.874 40.458 38.487 0.160 0.000 1.144 131 N HN 0.125 nan 8.380 nan 0.000 0.500 132 P HA 0.085 nan 4.420 nan 0.000 0.241 132 P C -0.357 176.962 177.300 0.032 0.000 1.191 132 P CA 0.594 63.726 63.100 0.054 0.000 0.771 132 P CB 0.437 32.154 31.700 0.028 0.000 0.929 133 K N 1.212 121.642 120.400 0.051 0.000 2.231 133 K HA 0.310 4.626 4.320 -0.008 0.000 0.275 133 K C -0.068 176.660 176.600 0.213 0.000 1.105 133 K CA -0.407 55.920 56.287 0.067 0.000 0.931 133 K CB -0.318 32.086 32.500 -0.160 0.000 1.296 133 K HN 0.095 nan 8.250 nan 0.000 0.446 134 I N 1.046 121.554 120.570 -0.103 0.000 2.603 134 I HA 0.602 4.767 4.170 -0.008 0.000 0.300 134 I C -2.237 173.559 176.117 -0.535 0.000 1.017 134 I CA -2.628 58.353 61.300 -0.532 0.000 1.098 134 I CB 1.107 38.605 38.000 -0.836 0.000 1.279 134 I HN 0.334 nan 8.210 nan 0.000 0.437 135 P HA 0.237 nan 4.420 nan 0.000 0.276 135 P C -1.401 175.511 177.300 -0.646 0.000 1.261 135 P CA -0.168 62.305 63.100 -1.045 0.000 0.800 135 P CB 0.281 31.406 31.700 -0.957 0.000 1.066 136 Y N -0.856 119.094 120.300 -0.582 0.000 2.319 136 Y HA 0.315 4.860 4.550 -0.008 0.000 0.328 136 Y C 0.742 176.066 175.900 -0.959 0.000 1.133 136 Y CA -0.524 57.003 58.100 -0.955 0.000 1.265 136 Y CB 0.289 37.947 38.460 -1.336 0.000 1.218 136 Y HN -0.033 nan 8.280 nan 0.000 0.508 137 V N 3.163 122.311 119.914 -1.277 0.000 2.628 137 V HA 0.225 4.340 4.120 -0.008 0.000 0.306 137 V C 0.510 176.451 176.094 -0.255 0.000 1.045 137 V CA -1.019 60.873 62.300 -0.680 0.000 0.905 137 V CB 1.859 33.257 31.823 -0.708 0.000 0.997 137 V HN 0.699 nan 8.190 nan 0.000 0.436 138 E N 1.518 121.733 120.200 0.026 0.000 2.209 138 E HA -0.172 4.173 4.350 -0.008 0.000 0.196 138 E C 2.045 178.724 176.600 0.132 0.000 0.993 138 E CA 1.467 57.954 56.400 0.144 0.000 0.819 138 E CB -0.095 29.644 29.700 0.065 0.000 0.745 138 E HN 0.867 nan 8.360 nan 0.000 0.477 139 S N -0.136 115.633 115.700 0.115 0.000 2.522 139 S HA -0.006 4.460 4.470 -0.008 0.000 0.227 139 S C 0.428 175.203 174.600 0.291 0.000 0.986 139 S CA -0.184 58.112 58.200 0.160 0.000 0.929 139 S CB -0.145 63.138 63.200 0.139 0.000 0.769 139 S HN -0.045 nan 8.310 nan 0.000 0.529 140 F N 3.799 123.819 119.950 0.117 0.000 2.443 140 F HA 0.491 5.014 4.527 -0.006 0.000 0.353 140 F C -2.047 173.813 175.800 0.100 0.000 1.101 140 F CA -3.241 54.826 58.000 0.111 0.000 1.226 140 F CB -0.327 38.763 39.000 0.151 0.000 1.140 140 F HN 0.061 nan 8.300 nan 0.000 0.557 141 P HA 0.146 nan 4.420 nan 0.000 0.274 141 P C -0.166 177.177 177.300 0.073 0.000 1.231 141 P CA -0.355 62.794 63.100 0.082 0.000 0.790 141 P CB 0.275 31.985 31.700 0.016 0.000 0.951 142 T N -1.045 113.495 114.554 -0.024 0.000 2.748 142 T HA 0.508 4.853 4.350 -0.008 0.000 0.304 142 T C 0.735 175.393 174.700 -0.070 0.000 1.041 142 T CA -0.177 61.864 62.100 -0.099 0.000 1.033 142 T CB 0.414 69.173 68.868 -0.181 0.000 0.995 142 T HN 0.502 nan 8.240 nan 0.000 0.536 143 G N -0.617 108.126 108.800 -0.096 0.000 3.212 143 G HA2 0.573 4.528 3.960 -0.008 0.000 0.188 143 G HA3 0.573 4.528 3.960 -0.008 0.000 0.188 143 G C -0.947 173.903 174.900 -0.084 0.000 1.254 143 G CA -0.826 44.228 45.100 -0.078 0.000 0.957 143 G HN 0.787 nan 8.290 nan 0.000 0.596 144 T N 2.762 117.274 114.554 -0.070 0.000 2.801 144 T HA 0.506 4.851 4.350 -0.008 0.000 0.306 144 T C -2.437 172.226 174.700 -0.062 0.000 1.020 144 T CA -0.640 61.423 62.100 -0.060 0.000 0.948 144 T CB 1.416 70.259 68.868 -0.041 0.000 0.962 144 T HN 0.169 nan 8.240 nan 0.000 0.465 145 P HA 0.127 nan 4.420 nan 0.000 0.266 145 P C 0.783 178.063 177.300 -0.033 0.000 1.195 145 P CA -0.029 63.031 63.100 -0.067 0.000 0.768 145 P CB 0.779 32.429 31.700 -0.084 0.000 0.838 146 Q N 1.546 121.331 119.800 -0.024 0.000 2.079 146 Q HA -0.078 4.258 4.340 -0.008 0.000 0.200 146 Q C 0.615 176.617 176.000 0.003 0.000 0.974 146 Q CA 1.279 57.079 55.803 -0.005 0.000 0.840 146 Q CB 0.079 28.819 28.738 0.003 0.000 0.898 146 Q HN 0.684 nan 8.270 nan 0.000 0.430 147 S N -1.518 114.187 115.700 0.008 0.000 2.739 147 S HA 0.371 4.836 4.470 -0.008 0.000 0.306 147 S C -2.264 172.327 174.600 -0.014 0.000 1.115 147 S CA -1.495 56.705 58.200 0.000 0.000 0.985 147 S CB 1.238 64.447 63.200 0.015 0.000 1.133 147 S HN -0.116 nan 8.310 nan 0.000 0.541 148 P HA -0.062 nan 4.420 nan 0.000 0.218 148 P C 1.109 178.270 177.300 -0.232 0.000 1.149 148 P CA 0.912 63.917 63.100 -0.157 0.000 0.817 148 P CB -0.202 31.350 31.700 -0.247 0.000 0.785 149 Y N 0.943 121.106 120.300 -0.228 0.000 2.114 149 Y HA -0.131 4.415 4.550 -0.007 0.000 0.284 149 Y C 2.470 178.345 175.900 -0.041 0.000 1.143 149 Y CA 2.244 60.285 58.100 -0.098 0.000 1.135 149 Y CB -1.206 37.202 38.460 -0.087 0.000 0.980 149 Y HN -0.112 nan 8.280 nan 0.000 0.499 150 G N 0.351 109.028 108.800 -0.205 0.000 2.418 150 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.217 150 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.217 150 G C 1.694 176.460 174.900 -0.224 0.000 1.158 150 G CA 0.981 45.919 45.100 -0.270 0.000 0.771 150 G HN 0.394 nan 8.290 nan 0.000 0.545 151 K N 0.891 121.229 120.400 -0.105 0.000 2.057 151 K HA -0.116 4.200 4.320 -0.008 0.000 0.207 151 K C 3.031 179.653 176.600 0.036 0.000 1.049 151 K CA 1.577 57.864 56.287 -0.000 0.000 0.931 151 K CB -0.246 32.329 32.500 0.124 0.000 0.714 151 K HN 0.480 nan 8.250 nan 0.000 0.440 152 S N 1.246 116.945 115.700 -0.003 0.000 2.382 152 S HA -0.120 4.346 4.470 -0.008 0.000 0.228 152 S C 1.823 176.414 174.600 -0.014 0.000 1.027 152 S CA 0.900 59.133 58.200 0.054 0.000 0.991 152 S CB -0.076 63.099 63.200 -0.042 0.000 0.823 152 S HN 0.104 nan 8.310 nan 0.000 0.469 153 K N 1.148 121.453 120.400 -0.157 0.000 2.025 153 K HA 0.112 4.427 4.320 -0.008 0.000 0.207 153 K C 2.140 178.739 176.600 -0.002 0.000 1.049 153 K CA 0.967 57.212 56.287 -0.070 0.000 0.933 153 K CB -1.138 31.202 32.500 -0.267 0.000 0.714 153 K HN 0.436 nan 8.250 nan 0.000 0.438 154 L N 1.180 122.355 121.223 -0.080 0.000 2.093 154 L HA -0.053 4.283 4.340 -0.008 0.000 0.208 154 L C 2.220 179.057 176.870 -0.055 0.000 1.085 154 L CA 1.459 56.252 54.840 -0.079 0.000 0.755 154 L CB -0.414 41.581 42.059 -0.107 0.000 0.904 154 L HN 0.119 nan 8.230 nan 0.000 0.435 155 M N -1.801 117.780 119.600 -0.031 0.000 2.080 155 M HA -0.236 4.239 4.480 -0.008 0.000 0.260 155 M C 2.111 178.368 176.300 -0.072 0.000 1.068 155 M CA 1.872 57.151 55.300 -0.035 0.000 1.109 155 M CB -0.498 32.112 32.600 0.017 0.000 1.342 155 M HN 0.162 nan 8.290 nan 0.000 0.405 156 V N 0.363 120.234 119.914 -0.072 0.000 2.343 156 V HA -0.257 3.858 4.120 -0.008 0.000 0.247 156 V C 2.142 178.092 176.094 -0.240 0.000 1.051 156 V CA 1.868 64.047 62.300 -0.201 0.000 1.036 156 V CB -0.765 30.868 31.823 -0.316 0.000 0.654 156 V HN 0.480 nan 8.190 nan 0.000 0.451 157 E N -0.247 119.890 120.200 -0.104 0.000 2.058 157 E HA -0.289 4.056 4.350 -0.008 0.000 0.194 157 E C 2.342 178.879 176.600 -0.105 0.000 0.997 157 E CA 1.566 57.931 56.400 -0.060 0.000 0.801 157 E CB -0.179 29.515 29.700 -0.009 0.000 0.746 157 E HN 0.689 nan 8.360 nan 0.000 0.450 158 Q N 0.357 120.093 119.800 -0.106 0.000 2.050 158 Q HA -0.162 4.173 4.340 -0.008 0.000 0.202 158 Q C 2.328 178.245 176.000 -0.139 0.000 0.980 158 Q CA 1.162 56.898 55.803 -0.111 0.000 0.840 158 Q CB -0.147 28.533 28.738 -0.097 0.000 0.898 158 Q HN 0.330 nan 8.270 nan 0.000 0.424 159 I N 0.594 121.067 120.570 -0.162 0.000 2.142 159 I HA -0.312 3.853 4.170 -0.008 0.000 0.240 159 I C 2.182 178.150 176.117 -0.247 0.000 1.078 159 I CA 1.158 62.340 61.300 -0.197 0.000 1.343 159 I CB -0.258 37.621 38.000 -0.201 0.000 1.046 159 I HN 0.207 nan 8.210 nan 0.000 0.405 160 L N -0.027 121.036 121.223 -0.267 0.000 2.079 160 L HA -0.231 4.104 4.340 -0.008 0.000 0.210 160 L C 2.588 179.319 176.870 -0.232 0.000 1.081 160 L CA 1.529 56.195 54.840 -0.290 0.000 0.752 160 L CB -0.987 40.942 42.059 -0.217 0.000 0.896 160 L HN 0.297 nan 8.230 nan 0.000 0.433 161 T N -1.193 113.258 114.554 -0.172 0.000 2.708 161 T HA -0.175 4.171 4.350 -0.008 0.000 0.266 161 T C 1.472 176.077 174.700 -0.158 0.000 1.037 161 T CA 1.466 63.480 62.100 -0.142 0.000 1.146 161 T CB -0.216 68.586 68.868 -0.110 0.000 0.865 161 T HN 0.295 nan 8.240 nan 0.000 0.435 162 D N 0.782 121.081 120.400 -0.169 0.000 2.144 162 D HA -0.010 4.625 4.640 -0.008 0.000 0.200 162 D C 2.024 178.197 176.300 -0.212 0.000 0.978 162 D CA 0.387 54.288 54.000 -0.165 0.000 0.833 162 D CB -0.400 40.306 40.800 -0.156 0.000 0.961 162 D HN 0.179 nan 8.370 nan 0.000 0.470 163 L N 0.951 122.000 121.223 -0.290 0.000 2.017 163 L HA -0.165 4.170 4.340 -0.008 0.000 0.208 163 L C 2.099 178.719 176.870 -0.416 0.000 1.073 163 L CA 1.792 56.383 54.840 -0.416 0.000 0.745 163 L CB -0.711 40.973 42.059 -0.625 0.000 0.894 163 L HN -0.080 nan 8.230 nan 0.000 0.432 164 Q N 0.086 119.686 119.800 -0.334 0.000 2.135 164 Q HA -0.284 4.051 4.340 -0.008 0.000 0.204 164 Q C 2.349 178.269 176.000 -0.133 0.000 0.981 164 Q CA 1.964 57.645 55.803 -0.203 0.000 0.856 164 Q CB -0.152 28.524 28.738 -0.103 0.000 0.902 164 Q HN 0.610 nan 8.270 nan 0.000 0.425 165 K N -0.612 119.706 120.400 -0.136 0.000 2.057 165 K HA -0.094 4.221 4.320 -0.008 0.000 0.207 165 K C 1.850 178.393 176.600 -0.094 0.000 1.049 165 K CA 1.176 57.404 56.287 -0.098 0.000 0.931 165 K CB -0.044 32.398 32.500 -0.097 0.000 0.714 165 K HN 0.195 nan 8.250 nan 0.000 0.440 166 A N 0.020 122.761 122.820 -0.132 0.000 2.067 166 A HA -0.020 4.295 4.320 -0.008 0.000 0.217 166 A C 0.648 178.174 177.584 -0.098 0.000 1.156 166 A CA 0.797 52.765 52.037 -0.116 0.000 0.683 166 A CB 0.268 19.181 19.000 -0.145 0.000 0.808 166 A HN 0.220 nan 8.150 nan 0.000 0.455 167 Q N -0.667 119.059 119.800 -0.123 0.000 3.075 167 Q HA 0.192 4.527 4.340 -0.008 0.000 0.318 167 Q C -2.335 173.703 176.000 0.062 0.000 0.907 167 Q CA -1.722 54.059 55.803 -0.037 0.000 0.882 167 Q CB 0.992 29.646 28.738 -0.139 0.000 1.386 167 Q HN 0.361 nan 8.270 nan 0.000 0.408 168 P HA -0.186 nan 4.420 nan 0.000 0.227 168 P C 0.515 177.885 177.300 0.118 0.000 1.145 168 P CA 1.281 64.419 63.100 0.064 0.000 0.769 168 P CB 0.238 31.956 31.700 0.029 0.000 0.769 169 D N -2.964 117.538 120.400 0.170 0.000 2.347 169 D HA -0.105 4.530 4.640 -0.008 0.000 0.213 169 D C 0.347 176.758 176.300 0.184 0.000 0.985 169 D CA -0.128 53.960 54.000 0.147 0.000 0.879 169 D CB -0.830 40.028 40.800 0.097 0.000 0.919 169 D HN 0.102 nan 8.370 nan 0.000 0.526 170 W N 1.525 122.823 121.300 -0.004 0.000 2.190 170 W HA 0.338 4.994 4.660 -0.007 0.000 0.330 170 W C 0.719 177.257 176.519 0.032 0.000 1.299 170 W CA -0.383 56.965 57.345 0.005 0.000 1.215 170 W CB 0.928 30.370 29.460 -0.031 0.000 1.147 170 W HN -0.236 nan 8.180 nan 0.000 0.563 171 S N 4.743 120.590 115.700 0.246 0.000 2.474 171 S HA 0.696 5.161 4.470 -0.008 0.000 0.321 171 S C -0.967 173.824 174.600 0.319 0.000 1.080 171 S CA -0.578 57.787 58.200 0.275 0.000 1.106 171 S CB -0.244 63.114 63.200 0.262 0.000 0.984 171 S HN 0.338 nan 8.310 nan 0.000 0.464 172 I N 3.992 124.718 120.570 0.260 0.000 2.478 172 I HA 0.532 4.697 4.170 -0.008 0.000 0.287 172 I C -0.051 176.221 176.117 0.259 0.000 1.042 172 I CA -0.789 60.698 61.300 0.312 0.000 1.067 172 I CB 1.916 40.077 38.000 0.269 0.000 1.233 172 I HN 0.737 nan 8.210 nan 0.000 0.431 173 A N 7.719 130.722 122.820 0.306 0.000 2.305 173 A HA 0.839 5.154 4.320 -0.008 0.000 0.322 173 A C -0.704 177.009 177.584 0.215 0.000 1.187 173 A CA -0.452 51.743 52.037 0.264 0.000 0.825 173 A CB 0.658 19.784 19.000 0.210 0.000 1.164 173 A HN 0.711 nan 8.150 nan 0.000 0.498 174 L N 3.588 124.915 121.223 0.174 0.000 2.318 174 L HA 0.364 4.699 4.340 -0.008 0.000 0.277 174 L C -0.888 176.033 176.870 0.086 0.000 1.008 174 L CA -0.152 54.783 54.840 0.159 0.000 0.846 174 L CB 0.864 43.002 42.059 0.132 0.000 1.220 174 L HN 0.551 nan 8.230 nan 0.000 0.423 175 L N 4.503 125.734 121.223 0.014 0.000 2.270 175 L HA 0.438 4.773 4.340 -0.008 0.000 0.286 175 L C 0.181 177.068 176.870 0.028 0.000 1.059 175 L CA -0.386 54.466 54.840 0.020 0.000 0.839 175 L CB 0.505 42.476 42.059 -0.146 0.000 1.221 175 L HN 0.588 nan 8.230 nan 0.000 0.431 176 R N 4.032 124.585 120.500 0.087 0.000 2.202 176 R HA 0.451 4.787 4.340 -0.008 0.000 0.334 176 R C -1.030 175.411 176.300 0.236 0.000 1.036 176 R CA -0.399 55.704 56.100 0.005 0.000 0.878 176 R CB 0.686 31.015 30.300 0.048 0.000 1.067 176 R HN 0.434 nan 8.270 nan 0.000 0.457 177 Y N 0.129 120.487 120.300 0.098 0.000 2.634 177 Y HA 0.546 5.091 4.550 -0.007 0.000 0.340 177 Y C -0.447 175.474 175.900 0.035 0.000 1.058 177 Y CA -1.435 56.881 58.100 0.361 0.000 1.081 177 Y CB 0.561 39.237 38.460 0.360 0.000 1.295 177 Y HN 0.198 nan 8.280 nan 0.000 0.487 178 F N 0.481 120.659 119.950 0.381 0.000 2.464 178 F HA 0.287 4.810 4.527 -0.008 0.000 0.223 178 F C -0.001 175.952 175.800 0.256 0.000 1.089 178 F CA -0.223 57.939 58.000 0.271 0.000 0.972 178 F CB -0.355 38.786 39.000 0.236 0.000 1.155 178 F HN 0.434 nan 8.300 nan 0.000 0.665 179 N N 1.564 120.466 118.700 0.338 0.000 2.621 179 N HA 0.296 5.032 4.740 -0.008 0.000 0.237 179 N C -2.990 172.695 175.510 0.293 0.000 0.997 179 N CA -1.972 51.217 53.050 0.232 0.000 0.918 179 N CB 0.306 38.817 38.487 0.041 0.000 1.122 179 N HN -0.066 nan 8.380 nan 0.000 0.510 180 P HA 0.148 nan 4.420 nan 0.000 0.276 180 P C -0.318 177.145 177.300 0.272 0.000 1.230 180 P CA -0.296 62.926 63.100 0.204 0.000 0.776 180 P CB 1.163 32.924 31.700 0.102 0.000 0.888 181 V N -1.281 118.734 119.914 0.169 0.000 3.226 181 V HA 0.953 5.068 4.120 -0.008 0.000 0.304 181 V C -0.068 175.957 176.094 -0.114 0.000 1.336 181 V CA -0.158 62.230 62.300 0.145 0.000 1.066 181 V CB 1.212 33.124 31.823 0.149 0.000 1.087 181 V HN 1.000 nan 8.190 nan 0.000 0.451 182 G N -0.162 108.590 108.800 -0.081 0.000 2.610 182 G HA2 0.544 4.499 3.960 -0.008 0.000 0.304 182 G HA3 0.544 4.499 3.960 -0.008 0.000 0.304 182 G C -0.278 174.540 174.900 -0.137 0.000 1.309 182 G CA -0.021 44.909 45.100 -0.283 0.000 0.906 182 G HN 2.923 nan 8.290 nan 0.000 0.521 183 A N -1.654 121.125 122.820 -0.068 0.000 2.601 183 A HA 0.732 5.047 4.320 -0.008 0.000 0.291 183 A C -0.279 177.491 177.584 0.309 0.000 1.075 183 A CA 0.338 52.433 52.037 0.096 0.000 0.671 183 A CB 0.958 20.041 19.000 0.139 0.000 1.277 183 A HN 1.859 nan 8.150 nan 0.000 0.417 184 H N 1.616 120.919 119.070 0.389 0.000 3.064 184 H HA 0.048 4.599 4.556 -0.008 0.000 0.329 184 H C -1.302 174.183 175.328 0.261 0.000 1.020 184 H CA 0.119 56.355 56.048 0.312 0.000 1.402 184 H CB 1.179 31.052 29.762 0.184 0.000 1.379 184 H HN 0.339 nan 8.280 nan 0.000 0.594 185 P HA -0.196 nan 4.420 nan 0.000 0.218 185 P C 1.434 178.914 177.300 0.300 0.000 1.146 185 P CA 1.728 64.866 63.100 0.062 0.000 0.813 185 P CB -0.008 31.621 31.700 -0.118 0.000 0.778 186 S N -1.089 114.905 115.700 0.491 0.000 2.442 186 S HA 0.018 4.483 4.470 -0.008 0.000 0.236 186 S C 1.903 176.735 174.600 0.387 0.000 1.007 186 S CA 1.155 59.630 58.200 0.457 0.000 0.965 186 S CB -1.720 61.740 63.200 0.432 0.000 0.773 186 S HN 0.356 nan 8.310 nan 0.000 0.504 187 G N 0.983 110.011 108.800 0.379 0.000 2.184 187 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.264 187 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.264 187 G C 0.372 175.435 174.900 0.272 0.000 0.975 187 G CA 0.488 45.626 45.100 0.063 0.000 0.642 187 G HN 0.570 nan 8.290 nan 0.000 0.536 188 D N -0.146 120.403 120.400 0.248 0.000 2.349 188 D HA 0.283 4.918 4.640 -0.008 0.000 0.214 188 D C 1.303 177.559 176.300 -0.072 0.000 1.063 188 D CA 0.618 54.711 54.000 0.155 0.000 0.847 188 D CB 0.215 41.095 40.800 0.132 0.000 0.933 188 D HN 0.490 nan 8.370 nan 0.000 0.513 189 M N -0.400 119.074 119.600 -0.210 0.000 2.501 189 M HA 0.580 5.055 4.480 -0.008 0.000 0.293 189 M C -0.065 175.671 176.300 -0.941 0.000 1.192 189 M CA -0.662 54.283 55.300 -0.590 0.000 0.886 189 M CB 3.241 35.557 32.600 -0.472 0.000 1.710 189 M HN -0.064 nan 8.290 nan 0.000 0.457 190 G N 0.691 108.670 108.800 -1.367 0.000 2.340 190 G HA2 0.235 4.190 3.960 -0.008 0.000 0.299 190 G HA3 0.235 4.190 3.960 -0.008 0.000 0.299 190 G C -2.117 172.413 174.900 -0.615 0.000 1.291 190 G CA -0.764 43.647 45.100 -1.148 0.000 0.841 190 G HN 0.698 nan 8.290 nan 0.000 0.500 191 E N 0.065 119.988 120.200 -0.461 0.000 2.257 191 E HA 0.369 4.714 4.350 -0.008 0.000 0.278 191 E C -1.111 175.511 176.600 0.036 0.000 1.049 191 E CA -0.210 55.874 56.400 -0.526 0.000 0.876 191 E CB 0.859 29.988 29.700 -0.952 0.000 1.035 191 E HN 0.286 nan 8.360 nan 0.000 0.419 192 D N 6.499 126.965 120.400 0.111 0.000 2.517 192 D HA 0.254 4.890 4.640 -0.008 0.000 0.301 192 D C -2.421 173.956 176.300 0.128 0.000 1.202 192 D CA -2.065 52.083 54.000 0.246 0.000 0.910 192 D CB 0.684 41.733 40.800 0.415 0.000 1.021 192 D HN 0.260 nan 8.370 nan 0.000 0.499 193 P HA 0.129 nan 4.420 nan 0.000 0.271 193 P C -0.588 176.740 177.300 0.046 0.000 1.216 193 P CA -0.224 62.900 63.100 0.039 0.000 0.771 193 P CB 0.678 32.389 31.700 0.018 0.000 0.864 194 Q N 2.100 121.929 119.800 0.048 0.000 2.430 194 Q HA 0.535 4.870 4.340 -0.008 0.000 0.245 194 Q C 0.917 176.938 176.000 0.036 0.000 1.021 194 Q CA 0.046 55.874 55.803 0.042 0.000 0.867 194 Q CB 1.092 29.859 28.738 0.048 0.000 1.210 194 Q HN 0.884 nan 8.270 nan 0.000 0.487 195 G N 1.906 110.721 108.800 0.025 0.000 2.526 195 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.250 195 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.250 195 G C -0.407 174.509 174.900 0.027 0.000 1.289 195 G CA -1.071 44.045 45.100 0.027 0.000 0.947 195 G HN 0.546 nan 8.290 nan 0.000 0.517 196 I N 2.484 123.082 120.570 0.048 0.000 2.769 196 I HA 0.125 4.291 4.170 -0.008 0.000 0.285 196 I C -1.638 174.543 176.117 0.106 0.000 1.173 196 I CA -0.787 60.562 61.300 0.082 0.000 1.389 196 I CB 0.118 38.195 38.000 0.129 0.000 1.404 196 I HN 0.167 nan 8.210 nan 0.000 0.544 197 P HA 0.095 nan 4.420 nan 0.000 0.268 197 P C 0.027 177.433 177.300 0.176 0.000 1.204 197 P CA 0.074 63.242 63.100 0.114 0.000 0.768 197 P CB 0.632 32.380 31.700 0.079 0.000 0.842 198 N N 1.225 119.993 118.700 0.113 0.000 2.092 198 N HA -0.096 4.640 4.740 -0.008 0.000 0.189 198 N C 0.125 175.703 175.510 0.112 0.000 1.040 198 N CA 0.760 53.870 53.050 0.100 0.000 0.845 198 N CB -0.244 38.275 38.487 0.054 0.000 1.017 198 N HN 0.500 nan 8.380 nan 0.000 0.426 199 N N 0.745 119.507 118.700 0.103 0.000 2.444 199 N HA 0.055 4.790 4.740 -0.008 0.000 0.255 199 N C 0.657 176.237 175.510 0.117 0.000 1.255 199 N CA -0.495 52.626 53.050 0.118 0.000 0.933 199 N CB 0.980 39.542 38.487 0.124 0.000 1.143 199 N HN 0.041 nan 8.380 nan 0.000 0.453 200 L N 1.414 122.703 121.223 0.110 0.000 1.956 200 L HA -0.177 4.159 4.340 -0.008 0.000 0.216 200 L C 2.047 178.914 176.870 -0.004 0.000 1.073 200 L CA 1.823 56.685 54.840 0.037 0.000 0.762 200 L CB -0.644 41.443 42.059 0.048 0.000 0.889 200 L HN 0.737 nan 8.230 nan 0.000 0.433 201 M N -0.188 119.405 119.600 -0.013 0.000 2.110 201 M HA -0.154 4.321 4.480 -0.008 0.000 0.257 201 M C -0.796 175.427 176.300 -0.129 0.000 1.071 201 M CA 2.502 57.752 55.300 -0.083 0.000 1.096 201 M CB -1.478 31.126 32.600 0.007 0.000 1.300 201 M HN 0.156 nan 8.290 nan 0.000 0.411 202 P HA -0.174 nan 4.420 nan 0.000 0.217 202 P C 1.410 178.681 177.300 -0.049 0.000 1.150 202 P CA 1.465 64.546 63.100 -0.032 0.000 0.832 202 P CB -0.512 31.183 31.700 -0.008 0.000 0.787 203 Y N 0.856 121.096 120.300 -0.100 0.000 2.097 203 Y HA -0.182 4.364 4.550 -0.008 0.000 0.282 203 Y C 2.404 178.212 175.900 -0.153 0.000 1.152 203 Y CA 1.497 59.542 58.100 -0.091 0.000 1.136 203 Y CB -1.095 37.326 38.460 -0.066 0.000 0.975 203 Y HN -0.251 nan 8.280 nan 0.000 0.498 204 I N -0.060 120.518 120.570 0.014 0.000 2.264 204 I HA -0.383 3.782 4.170 -0.008 0.000 0.248 204 I C 2.570 178.425 176.117 -0.436 0.000 1.111 204 I CA 1.286 62.464 61.300 -0.203 0.000 1.382 204 I CB -0.674 37.091 38.000 -0.391 0.000 1.060 204 I HN 0.365 nan 8.210 nan 0.000 0.418 205 A N -0.016 122.491 122.820 -0.522 0.000 1.972 205 A HA -0.232 4.084 4.320 -0.008 0.000 0.219 205 A C 2.228 179.782 177.584 -0.050 0.000 1.169 205 A CA 1.389 53.227 52.037 -0.332 0.000 0.635 205 A CB -0.442 18.525 19.000 -0.055 0.000 0.810 205 A HN 0.494 nan 8.150 nan 0.000 0.446 206 Q N -0.614 119.096 119.800 -0.151 0.000 2.123 206 Q HA -0.058 4.277 4.340 -0.008 0.000 0.199 206 Q C 2.093 178.009 176.000 -0.139 0.000 0.966 206 Q CA 1.328 57.036 55.803 -0.158 0.000 0.845 206 Q CB -0.251 28.334 28.738 -0.254 0.000 0.907 206 Q HN 0.496 nan 8.270 nan 0.000 0.439 207 V N 1.176 120.988 119.914 -0.169 0.000 2.343 207 V HA -0.283 3.832 4.120 -0.008 0.000 0.247 207 V C 2.312 178.408 176.094 0.002 0.000 1.051 207 V CA 1.849 64.103 62.300 -0.076 0.000 1.036 207 V CB -0.976 30.842 31.823 -0.008 0.000 0.654 207 V HN 0.380 nan 8.190 nan 0.000 0.451 208 A N -0.433 122.410 122.820 0.038 0.000 1.865 208 A HA -0.212 4.104 4.320 -0.008 0.000 0.217 208 A C 2.416 180.128 177.584 0.214 0.000 1.191 208 A CA 2.170 54.290 52.037 0.140 0.000 0.623 208 A CB -0.963 18.212 19.000 0.291 0.000 0.826 208 A HN 0.325 nan 8.150 nan 0.000 0.444 209 V N -0.954 119.117 119.914 0.263 0.000 2.867 209 V HA 0.111 4.226 4.120 -0.008 0.000 0.260 209 V C 1.746 177.895 176.094 0.092 0.000 1.099 209 V CA 2.244 64.672 62.300 0.213 0.000 1.122 209 V CB -0.206 31.685 31.823 0.113 0.000 0.708 209 V HN 1.295 nan 8.190 nan 0.000 0.490 210 G N -0.566 108.265 108.800 0.052 0.000 2.278 210 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.210 210 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.210 210 G C 0.982 175.874 174.900 -0.015 0.000 1.000 210 G CA 0.319 45.430 45.100 0.018 0.000 0.635 210 G HN 0.420 nan 8.290 nan 0.000 0.495 211 R N 0.208 120.686 120.500 -0.037 0.000 2.127 211 R HA 0.089 4.425 4.340 -0.008 0.000 0.238 211 R C 1.341 177.591 176.300 -0.083 0.000 1.134 211 R CA 1.134 57.195 56.100 -0.065 0.000 0.975 211 R CB -0.049 30.199 30.300 -0.086 0.000 0.865 211 R HN 0.360 nan 8.270 nan 0.000 0.447 212 R N -0.516 119.923 120.500 -0.102 0.000 2.803 212 R HA 0.079 4.414 4.340 -0.008 0.000 0.276 212 R C -0.048 176.239 176.300 -0.022 0.000 0.978 212 R CA -0.556 55.481 56.100 -0.104 0.000 0.939 212 R CB 1.593 31.716 30.300 -0.296 0.000 1.179 212 R HN -0.117 nan 8.270 nan 0.000 0.472 213 D N -0.096 120.320 120.400 0.026 0.000 2.106 213 D HA -0.033 4.603 4.640 -0.008 0.000 0.203 213 D C -0.176 176.170 176.300 0.076 0.000 0.977 213 D CA 1.190 55.216 54.000 0.043 0.000 0.844 213 D CB 0.402 41.225 40.800 0.038 0.000 1.002 213 D HN 0.241 nan 8.370 nan 0.000 0.461 214 S N -1.182 114.611 115.700 0.156 0.000 2.537 214 S HA 0.440 4.906 4.470 -0.008 0.000 0.270 214 S C -1.674 173.100 174.600 0.290 0.000 1.142 214 S CA -0.990 57.337 58.200 0.211 0.000 0.870 214 S CB 0.784 64.139 63.200 0.257 0.000 1.112 214 S HN 0.218 nan 8.310 nan 0.000 0.466 215 L N 4.304 125.632 121.223 0.176 0.000 2.331 215 L HA 0.819 5.154 4.340 -0.008 0.000 0.278 215 L C 0.145 176.768 176.870 -0.410 0.000 1.106 215 L CA 0.140 54.961 54.840 -0.031 0.000 0.824 215 L CB 0.730 42.741 42.059 -0.080 0.000 1.142 215 L HN 0.801 nan 8.230 nan 0.000 0.443 216 A N 6.716 129.172 122.820 -0.606 0.000 2.320 216 A HA 0.554 4.869 4.320 -0.008 0.000 0.287 216 A C -0.215 176.782 177.584 -0.980 0.000 1.181 216 A CA -0.421 51.086 52.037 -0.885 0.000 0.831 216 A CB -0.181 18.649 19.000 -0.284 0.000 1.102 216 A HN 0.754 nan 8.150 nan 0.000 0.513 217 I N 3.659 123.790 120.570 -0.731 0.000 2.307 217 I HA 0.164 4.330 4.170 -0.008 0.000 0.287 217 I C -0.859 175.186 176.117 -0.120 0.000 1.054 217 I CA -0.369 60.623 61.300 -0.514 0.000 1.218 217 I CB 0.455 38.225 38.000 -0.383 0.000 1.398 217 I HN 0.517 nan 8.210 nan 0.000 0.475 218 F N 5.205 125.178 119.950 0.038 0.000 2.613 218 F HA 0.408 4.931 4.527 -0.008 0.000 0.341 218 F C 1.242 177.157 175.800 0.192 0.000 1.288 218 F CA -0.770 57.290 58.000 0.101 0.000 1.103 218 F CB -0.966 38.082 39.000 0.080 0.000 1.423 218 F HN 0.628 nan 8.300 nan 0.000 0.651 219 G N 3.005 111.996 108.800 0.318 0.000 3.225 219 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.686 219 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.686 219 G C -0.078 174.894 174.900 0.120 0.000 1.105 219 G CA -0.566 44.608 45.100 0.124 0.000 0.831 219 G HN 0.744 nan 8.290 nan 0.000 0.578 220 N N 0.630 119.278 118.700 -0.086 0.000 2.194 220 N HA 0.104 4.839 4.740 -0.008 0.000 0.231 220 N C 0.210 175.600 175.510 -0.199 0.000 1.247 220 N CA 0.120 53.045 53.050 -0.208 0.000 0.884 220 N CB 1.084 39.097 38.487 -0.791 0.000 1.146 220 N HN 0.379 nan 8.380 nan 0.000 0.516 221 D N 0.153 120.413 120.400 -0.235 0.000 2.360 221 D HA 0.080 4.715 4.640 -0.008 0.000 0.210 221 D C -0.229 175.967 176.300 -0.173 0.000 1.047 221 D CA -0.138 53.723 54.000 -0.231 0.000 0.854 221 D CB 0.193 40.784 40.800 -0.349 0.000 0.936 221 D HN 0.149 nan 8.370 nan 0.000 0.514 222 Y N 0.778 121.086 120.300 0.013 0.000 2.511 222 Y HA 0.111 4.656 4.550 -0.008 0.000 0.347 222 Y C -1.298 174.618 175.900 0.027 0.000 1.257 222 Y CA -1.477 56.642 58.100 0.033 0.000 1.469 222 Y CB -0.185 38.308 38.460 0.054 0.000 1.353 222 Y HN -0.074 nan 8.280 nan 0.000 0.617 223 P HA 0.022 nan 4.420 nan 0.000 0.261 223 P C -0.472 176.905 177.300 0.129 0.000 1.650 223 P CA 0.089 63.277 63.100 0.146 0.000 0.846 223 P CB -0.697 31.084 31.700 0.135 0.000 1.758 224 T N -4.838 109.795 114.554 0.132 0.000 2.950 224 T HA 0.246 4.591 4.350 -0.008 0.000 0.288 224 T C 1.188 175.927 174.700 0.065 0.000 1.035 224 T CA -0.845 61.313 62.100 0.096 0.000 1.028 224 T CB 2.004 70.931 68.868 0.099 0.000 1.109 224 T HN 0.004 nan 8.240 nan 0.000 0.514 225 E N 0.683 120.909 120.200 0.043 0.000 2.114 225 E HA -0.282 4.064 4.350 -0.008 0.000 0.199 225 E C 0.966 177.581 176.600 0.024 0.000 1.008 225 E CA 2.369 58.784 56.400 0.025 0.000 0.810 225 E CB -0.148 29.557 29.700 0.008 0.000 0.739 225 E HN 0.851 nan 8.360 nan 0.000 0.456 226 D N -2.504 117.913 120.400 0.029 0.000 2.433 226 D HA 0.132 4.767 4.640 -0.008 0.000 0.211 226 D C 1.219 177.539 176.300 0.033 0.000 1.114 226 D CA 0.807 54.824 54.000 0.028 0.000 0.837 226 D CB 0.566 41.382 40.800 0.026 0.000 0.984 226 D HN 0.326 nan 8.370 nan 0.000 0.505 227 G N 0.100 108.935 108.800 0.059 0.000 2.217 227 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.246 227 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.246 227 G C 0.539 175.535 174.900 0.161 0.000 0.990 227 G CA 0.586 45.729 45.100 0.072 0.000 0.627 227 G HN 0.855 nan 8.290 nan 0.000 0.522 228 T N -0.977 113.672 114.554 0.159 0.000 2.936 228 T HA 0.672 5.018 4.350 -0.008 0.000 0.282 228 T C 0.922 175.717 174.700 0.158 0.000 1.003 228 T CA 0.338 62.567 62.100 0.215 0.000 1.005 228 T CB 1.830 70.787 68.868 0.148 0.000 1.097 228 T HN 1.533 nan 8.240 nan 0.000 0.532 229 G N 0.305 109.163 108.800 0.097 0.000 2.340 229 G HA2 0.463 4.418 3.960 -0.008 0.000 0.245 229 G HA3 0.463 4.418 3.960 -0.008 0.000 0.245 229 G C -0.504 174.367 174.900 -0.048 0.000 1.294 229 G CA -0.519 44.523 45.100 -0.098 0.000 0.896 229 G HN 0.770 nan 8.290 nan 0.000 0.522 230 V N 4.858 124.720 119.914 -0.086 0.000 2.394 230 V HA 0.560 4.675 4.120 -0.008 0.000 0.282 230 V C 0.183 176.187 176.094 -0.150 0.000 1.031 230 V CA -0.611 61.659 62.300 -0.050 0.000 0.881 230 V CB 1.098 32.917 31.823 -0.006 0.000 0.982 230 V HN 0.771 nan 8.190 nan 0.000 0.451 231 R N 2.447 122.878 120.500 -0.116 0.000 2.869 231 R HA 0.494 4.829 4.340 -0.008 0.000 0.263 231 R C -1.358 174.786 176.300 -0.262 0.000 1.066 231 R CA -0.931 54.975 56.100 -0.323 0.000 0.960 231 R CB 2.062 32.072 30.300 -0.483 0.000 1.221 231 R HN 0.917 nan 8.270 nan 0.000 0.474 232 D N -0.252 119.990 120.400 -0.264 0.000 2.233 232 D HA 0.335 4.970 4.640 -0.008 0.000 0.240 232 D C -1.105 175.018 176.300 -0.295 0.000 1.074 232 D CA -0.294 53.617 54.000 -0.148 0.000 0.838 232 D CB 0.599 41.356 40.800 -0.072 0.000 1.124 232 D HN 0.239 nan 8.370 nan 0.000 0.475 233 Y N 1.738 122.091 120.300 0.090 0.000 2.352 233 Y HA 0.449 4.995 4.550 -0.007 0.000 0.339 233 Y C -0.163 175.807 175.900 0.117 0.000 0.992 233 Y CA -1.266 56.904 58.100 0.117 0.000 1.100 233 Y CB 1.757 40.262 38.460 0.075 0.000 1.192 233 Y HN 0.465 nan 8.280 nan 0.000 0.458 234 I N 3.263 123.996 120.570 0.271 0.000 2.465 234 I HA 0.300 4.465 4.170 -0.008 0.000 0.291 234 I C -0.560 175.674 176.117 0.195 0.000 1.014 234 I CA -0.778 60.660 61.300 0.230 0.000 1.093 234 I CB 0.899 39.046 38.000 0.245 0.000 1.267 234 I HN 0.682 nan 8.210 nan 0.000 0.431 235 H N 6.570 125.705 119.070 0.108 0.000 3.004 235 H HA 0.000 4.551 4.556 -0.008 0.000 0.316 235 H C 0.935 176.254 175.328 -0.014 0.000 1.014 235 H CA 0.878 56.959 56.048 0.055 0.000 1.454 235 H CB 1.816 31.597 29.762 0.032 0.000 1.472 235 H HN 0.696 nan 8.280 nan 0.000 0.571 236 V N 6.445 126.227 119.914 -0.221 0.000 2.370 236 V HA -0.321 3.794 4.120 -0.008 0.000 0.252 236 V C 2.244 178.293 176.094 -0.075 0.000 1.068 236 V CA 1.946 64.054 62.300 -0.321 0.000 1.061 236 V CB -0.335 31.000 31.823 -0.813 0.000 0.656 236 V HN 0.729 nan 8.190 nan 0.000 0.455 237 M N -0.972 118.834 119.600 0.345 0.000 2.159 237 M HA -0.124 4.351 4.480 -0.008 0.000 0.263 237 M C 1.939 178.327 176.300 0.147 0.000 1.063 237 M CA 1.730 57.140 55.300 0.183 0.000 1.110 237 M CB -1.336 31.308 32.600 0.074 0.000 1.374 237 M HN 0.411 nan 8.290 nan 0.000 0.411 238 D N 0.306 120.825 120.400 0.199 0.000 2.117 238 D HA -0.097 4.538 4.640 -0.008 0.000 0.198 238 D C 2.051 178.603 176.300 0.419 0.000 0.982 238 D CA 0.807 54.981 54.000 0.290 0.000 0.828 238 D CB -0.152 40.805 40.800 0.261 0.000 0.967 238 D HN 0.186 nan 8.370 nan 0.000 0.464 239 L N 1.285 122.643 121.223 0.224 0.000 1.994 239 L HA -0.128 4.207 4.340 -0.008 0.000 0.208 239 L C 2.250 179.182 176.870 0.103 0.000 1.071 239 L CA 1.926 56.817 54.840 0.085 0.000 0.745 239 L CB -0.891 41.080 42.059 -0.147 0.000 0.892 239 L HN -0.039 nan 8.230 nan 0.000 0.431 240 A N -0.817 122.009 122.820 0.010 0.000 1.917 240 A HA -0.271 4.045 4.320 -0.008 0.000 0.219 240 A C 2.019 179.684 177.584 0.135 0.000 1.182 240 A CA 2.101 54.150 52.037 0.019 0.000 0.633 240 A CB -0.946 18.064 19.000 0.017 0.000 0.819 240 A HN 0.566 nan 8.150 nan 0.000 0.448 241 D N -0.439 120.074 120.400 0.189 0.000 2.097 241 D HA -0.098 4.537 4.640 -0.008 0.000 0.195 241 D C 2.112 178.516 176.300 0.173 0.000 0.989 241 D CA 1.533 55.676 54.000 0.238 0.000 0.827 241 D CB -0.847 40.133 40.800 0.299 0.000 0.966 241 D HN 0.446 nan 8.370 nan 0.000 0.456 242 G N -0.148 108.659 108.800 0.011 0.000 2.450 242 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.220 242 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.220 242 G C 1.351 176.020 174.900 -0.386 0.000 1.130 242 G CA 1.014 45.664 45.100 -0.750 0.000 0.760 242 G HN 0.345 nan 8.290 nan 0.000 0.557 243 H N -0.414 118.532 119.070 -0.207 0.000 2.357 243 H HA 0.032 4.583 4.556 -0.008 0.000 0.301 243 H C 2.769 178.043 175.328 -0.090 0.000 1.082 243 H CA 1.163 57.139 56.048 -0.120 0.000 1.342 243 H CB -0.231 29.534 29.762 0.005 0.000 1.389 243 H HN 0.204 nan 8.280 nan 0.000 0.511 244 V N -0.184 119.780 119.914 0.084 0.000 2.295 244 V HA -0.227 3.888 4.120 -0.008 0.000 0.246 244 V C 2.393 178.492 176.094 0.008 0.000 1.049 244 V CA 1.520 63.849 62.300 0.049 0.000 1.024 244 V CB -0.611 31.271 31.823 0.099 0.000 0.648 244 V HN 0.247 nan 8.190 nan 0.000 0.447 245 V N 0.427 120.340 119.914 -0.001 0.000 2.255 245 V HA -0.289 3.826 4.120 -0.008 0.000 0.247 245 V C 2.762 178.802 176.094 -0.090 0.000 1.051 245 V CA 2.164 64.453 62.300 -0.019 0.000 1.018 245 V CB -1.280 30.547 31.823 0.006 0.000 0.641 245 V HN 0.559 nan 8.190 nan 0.000 0.445 246 A N -0.436 122.279 122.820 -0.174 0.000 1.892 246 A HA -0.316 3.999 4.320 -0.008 0.000 0.218 246 A C 2.316 179.832 177.584 -0.113 0.000 1.188 246 A CA 2.623 54.545 52.037 -0.192 0.000 0.631 246 A CB -0.575 18.269 19.000 -0.261 0.000 0.822 246 A HN 0.540 nan 8.150 nan 0.000 0.447 247 M N -0.492 119.048 119.600 -0.100 0.000 2.067 247 M HA -0.204 4.272 4.480 -0.008 0.000 0.260 247 M C 1.959 178.217 176.300 -0.070 0.000 1.069 247 M CA 2.376 57.622 55.300 -0.089 0.000 1.117 247 M CB -0.353 32.176 32.600 -0.118 0.000 1.334 247 M HN 0.564 nan 8.290 nan 0.000 0.407 248 E N 0.241 120.415 120.200 -0.043 0.000 2.047 248 E HA -0.186 4.159 4.350 -0.008 0.000 0.191 248 E C 1.943 178.540 176.600 -0.005 0.000 0.987 248 E CA 1.395 57.801 56.400 0.009 0.000 0.799 248 E CB -0.093 29.654 29.700 0.078 0.000 0.752 248 E HN 0.566 nan 8.360 nan 0.000 0.449 249 K N 0.338 120.720 120.400 -0.030 0.000 2.288 249 K HA -0.008 4.307 4.320 -0.008 0.000 0.201 249 K C 1.826 178.383 176.600 -0.072 0.000 1.048 249 K CA 0.675 56.936 56.287 -0.043 0.000 0.956 249 K CB 0.169 32.636 32.500 -0.054 0.000 0.746 249 K HN 0.122 nan 8.250 nan 0.000 0.461 250 L N 0.444 121.613 121.223 -0.090 0.000 2.590 250 L HA 0.207 4.542 4.340 -0.008 0.000 0.227 250 L C 0.700 177.543 176.870 -0.045 0.000 1.099 250 L CA -0.518 54.240 54.840 -0.137 0.000 0.872 250 L CB 0.094 42.034 42.059 -0.199 0.000 1.088 250 L HN -0.051 nan 8.230 nan 0.000 0.479 251 A N 1.230 124.037 122.820 -0.022 0.000 2.566 251 A HA 0.027 4.342 4.320 -0.008 0.000 0.245 251 A C 0.797 178.385 177.584 0.007 0.000 1.056 251 A CA 0.290 52.325 52.037 -0.004 0.000 0.757 251 A CB -0.225 18.767 19.000 -0.013 0.000 0.979 251 A HN 0.634 nan 8.150 nan 0.000 0.508 252 N N 0.012 118.722 118.700 0.017 0.000 2.828 252 N HA -0.142 4.593 4.740 -0.008 0.000 0.248 252 N C -0.598 174.942 175.510 0.050 0.000 1.044 252 N CA 1.704 54.767 53.050 0.022 0.000 0.851 252 N CB -1.148 37.343 38.487 0.008 0.000 1.136 252 N HN 0.827 nan 8.380 nan 0.000 0.572 253 K N 1.134 121.580 120.400 0.078 0.000 2.354 253 K HA 0.319 4.634 4.320 -0.008 0.000 0.257 253 K C -2.488 174.266 176.600 0.256 0.000 1.062 253 K CA -1.498 54.854 56.287 0.109 0.000 0.971 253 K CB 1.336 33.848 32.500 0.020 0.000 1.305 253 K HN -0.075 nan 8.250 nan 0.000 0.449 254 P HA 0.044 nan 4.420 nan 0.000 0.266 254 P C 0.118 177.516 177.300 0.164 0.000 1.195 254 P CA 0.309 63.517 63.100 0.179 0.000 0.768 254 P CB 0.899 32.668 31.700 0.114 0.000 0.838 255 G N 0.424 109.231 108.800 0.011 0.000 2.353 255 G HA2 0.082 4.037 3.960 -0.008 0.000 0.424 255 G HA3 0.082 4.037 3.960 -0.008 0.000 0.424 255 G C -1.717 172.850 174.900 -0.554 0.000 1.320 255 G CA -0.836 44.132 45.100 -0.221 0.000 0.995 255 G HN 0.380 nan 8.290 nan 0.000 0.580 256 V N 2.548 122.179 119.914 -0.472 0.000 2.311 256 V HA 0.442 4.557 4.120 -0.008 0.000 0.275 256 V C -0.428 175.416 176.094 -0.417 0.000 1.022 256 V CA -0.774 61.304 62.300 -0.369 0.000 0.830 256 V CB 0.926 32.647 31.823 -0.170 0.000 1.012 256 V HN 0.663 nan 8.190 nan 0.000 0.452 257 H N 5.860 124.935 119.070 0.008 0.000 2.641 257 H HA 0.480 5.031 4.556 -0.007 0.000 0.295 257 H C -0.315 174.907 175.328 -0.176 0.000 1.070 257 H CA -0.405 55.591 56.048 -0.086 0.000 1.257 257 H CB 1.190 31.014 29.762 0.102 0.000 1.393 257 H HN 0.471 nan 8.280 nan 0.000 0.464 258 I N 4.057 124.459 120.570 -0.281 0.000 2.336 258 I HA 0.217 4.382 4.170 -0.008 0.000 0.292 258 I C -0.750 175.114 176.117 -0.422 0.000 0.991 258 I CA -0.525 60.645 61.300 -0.216 0.000 1.227 258 I CB 0.584 38.509 38.000 -0.125 0.000 1.366 258 I HN 0.350 nan 8.210 nan 0.000 0.466 259 Y N 3.907 124.252 120.300 0.073 0.000 2.433 259 Y HA 0.343 4.889 4.550 -0.007 0.000 0.337 259 Y C -0.102 175.868 175.900 0.116 0.000 1.026 259 Y CA -1.099 57.047 58.100 0.077 0.000 1.037 259 Y CB 1.522 39.986 38.460 0.006 0.000 1.245 259 Y HN 0.459 nan 8.280 nan 0.000 0.443 260 N N 3.463 122.380 118.700 0.363 0.000 2.488 260 N HA 0.361 5.096 4.740 -0.008 0.000 0.274 260 N C -1.093 174.620 175.510 0.337 0.000 1.111 260 N CA -0.156 53.148 53.050 0.423 0.000 0.974 260 N CB 1.016 39.757 38.487 0.422 0.000 1.089 260 N HN 0.559 nan 8.380 nan 0.000 0.465 261 L N 1.937 123.377 121.223 0.362 0.000 2.276 261 L HA 0.665 5.000 4.340 -0.008 0.000 0.286 261 L C 0.797 177.895 176.870 0.381 0.000 1.024 261 L CA -0.529 54.430 54.840 0.197 0.000 0.826 261 L CB 1.103 43.148 42.059 -0.023 0.000 1.211 261 L HN 0.564 nan 8.230 nan 0.000 0.422 262 G N 1.068 110.100 108.800 0.386 0.000 2.495 262 G HA2 0.450 4.405 3.960 -0.008 0.000 0.294 262 G HA3 0.450 4.405 3.960 -0.008 0.000 0.294 262 G C 0.006 175.000 174.900 0.157 0.000 1.397 262 G CA 0.130 45.333 45.100 0.172 0.000 0.790 262 G HN 0.449 nan 8.290 nan 0.000 0.486 263 A N -1.373 121.474 122.820 0.045 0.000 2.067 263 A HA 0.462 4.778 4.320 -0.008 0.000 0.217 263 A C 2.117 179.680 177.584 -0.035 0.000 1.156 263 A CA 1.845 53.881 52.037 -0.002 0.000 0.683 263 A CB -0.667 18.330 19.000 -0.004 0.000 0.808 263 A HN 2.776 nan 8.150 nan 0.000 0.455 264 G N -1.844 106.937 108.800 -0.032 0.000 2.157 264 G HA2 -0.093 3.863 3.960 -0.008 0.000 0.248 264 G HA3 -0.093 3.863 3.960 -0.008 0.000 0.248 264 G C 0.339 175.197 174.900 -0.070 0.000 0.979 264 G CA 0.766 45.884 45.100 0.030 0.000 0.650 264 G HN 1.904 nan 8.290 nan 0.000 0.529 265 V N -2.923 116.820 119.914 -0.286 0.000 3.159 265 V HA 1.028 5.143 4.120 -0.008 0.000 0.308 265 V C 0.391 176.054 176.094 -0.718 0.000 1.190 265 V CA -0.168 61.716 62.300 -0.693 0.000 1.037 265 V CB 1.693 33.272 31.823 -0.406 0.000 1.060 265 V HN 1.442 nan 8.190 nan 0.000 0.437 266 G N 0.534 108.728 108.800 -1.011 0.000 2.471 266 G HA2 0.740 4.695 3.960 -0.008 0.000 0.332 266 G HA3 0.740 4.695 3.960 -0.008 0.000 0.332 266 G C -1.279 173.451 174.900 -0.284 0.000 1.176 266 G CA -0.862 43.921 45.100 -0.529 0.000 0.949 266 G HN 0.925 nan 8.290 nan 0.000 0.488 267 N N -0.814 117.855 118.700 -0.051 0.000 2.260 267 N HA 0.487 5.223 4.740 -0.008 0.000 0.293 267 N C -0.018 175.535 175.510 0.071 0.000 1.058 267 N CA -0.658 52.399 53.050 0.011 0.000 0.824 267 N CB 2.311 40.833 38.487 0.058 0.000 1.551 267 N HN 0.668 nan 8.380 nan 0.000 0.475 268 S N 0.069 115.771 115.700 0.003 0.000 2.634 268 S HA 0.227 4.692 4.470 -0.008 0.000 0.261 268 S C 1.223 175.817 174.600 -0.010 0.000 1.271 268 S CA -0.703 57.503 58.200 0.010 0.000 0.985 268 S CB 0.755 63.952 63.200 -0.004 0.000 0.968 268 S HN 0.238 nan 8.310 nan 0.000 0.568 269 V N 1.240 121.143 119.914 -0.018 0.000 2.295 269 V HA -0.139 3.977 4.120 -0.008 0.000 0.246 269 V C 2.459 178.455 176.094 -0.162 0.000 1.049 269 V CA 1.805 64.053 62.300 -0.086 0.000 1.024 269 V CB -1.169 30.594 31.823 -0.100 0.000 0.648 269 V HN 0.788 nan 8.190 nan 0.000 0.447 270 L N -0.192 120.946 121.223 -0.142 0.000 2.083 270 L HA -0.201 4.134 4.340 -0.008 0.000 0.209 270 L C 2.435 179.229 176.870 -0.127 0.000 1.083 270 L CA 1.563 56.294 54.840 -0.182 0.000 0.752 270 L CB -0.772 41.228 42.059 -0.099 0.000 0.899 270 L HN 0.364 nan 8.230 nan 0.000 0.433 271 D N -0.293 120.052 120.400 -0.092 0.000 2.123 271 D HA -0.164 4.471 4.640 -0.008 0.000 0.196 271 D C 2.274 178.508 176.300 -0.109 0.000 0.992 271 D CA 1.228 55.178 54.000 -0.083 0.000 0.833 271 D CB -0.184 40.572 40.800 -0.072 0.000 0.954 271 D HN 0.131 nan 8.370 nan 0.000 0.455 272 V N 0.563 120.379 119.914 -0.163 0.000 2.307 272 V HA -0.183 3.933 4.120 -0.008 0.000 0.245 272 V C 2.687 178.715 176.094 -0.109 0.000 1.045 272 V CA 0.905 63.082 62.300 -0.206 0.000 1.024 272 V CB -0.464 31.125 31.823 -0.389 0.000 0.651 272 V HN 0.043 nan 8.190 nan 0.000 0.449 273 V N 0.979 120.812 119.914 -0.136 0.000 2.287 273 V HA -0.331 3.784 4.120 -0.008 0.000 0.248 273 V C 2.134 178.225 176.094 -0.005 0.000 1.053 273 V CA 2.684 64.932 62.300 -0.087 0.000 1.027 273 V CB -1.079 30.619 31.823 -0.210 0.000 0.646 273 V HN 0.659 nan 8.190 nan 0.000 0.447 274 N N 0.326 119.004 118.700 -0.036 0.000 2.149 274 N HA -0.179 4.557 4.740 -0.008 0.000 0.188 274 N C 1.912 177.414 175.510 -0.014 0.000 1.019 274 N CA 1.194 54.237 53.050 -0.011 0.000 0.857 274 N CB -0.333 38.143 38.487 -0.018 0.000 0.997 274 N HN 0.510 nan 8.380 nan 0.000 0.426 275 A N 0.738 123.547 122.820 -0.018 0.000 1.902 275 A HA -0.160 4.156 4.320 -0.008 0.000 0.217 275 A C 1.947 179.519 177.584 -0.021 0.000 1.181 275 A CA 1.117 53.139 52.037 -0.025 0.000 0.623 275 A CB -0.798 18.186 19.000 -0.027 0.000 0.818 275 A HN 0.326 nan 8.150 nan 0.000 0.443 276 F N 0.892 120.783 119.950 -0.099 0.000 2.163 276 F HA -0.098 4.424 4.527 -0.008 0.000 0.297 276 F C 2.708 178.410 175.800 -0.163 0.000 1.094 276 F CA 1.675 59.610 58.000 -0.108 0.000 1.290 276 F CB -0.156 38.795 39.000 -0.081 0.000 1.017 276 F HN 0.198 nan 8.300 nan 0.000 0.483 277 S N 0.117 115.852 115.700 0.059 0.000 2.374 277 S HA -0.304 4.161 4.470 -0.008 0.000 0.227 277 S C 2.014 176.514 174.600 -0.167 0.000 1.037 277 S CA 1.748 59.923 58.200 -0.040 0.000 1.024 277 S CB -0.447 62.752 63.200 -0.002 0.000 0.861 277 S HN 0.339 nan 8.310 nan 0.000 0.456 278 K N 1.212 121.523 120.400 -0.149 0.000 2.026 278 K HA -0.076 4.239 4.320 -0.008 0.000 0.208 278 K C 2.256 178.700 176.600 -0.259 0.000 1.048 278 K CA 1.248 57.436 56.287 -0.165 0.000 0.929 278 K CB -0.359 32.075 32.500 -0.110 0.000 0.713 278 K HN 0.312 nan 8.250 nan 0.000 0.439 279 A N 0.593 123.188 122.820 -0.374 0.000 1.930 279 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 279 A C 2.355 179.493 177.584 -0.743 0.000 1.175 279 A CA 1.588 53.338 52.037 -0.478 0.000 0.627 279 A CB -0.821 17.837 19.000 -0.570 0.000 0.815 279 A HN 0.725 nan 8.150 nan 0.000 0.443 280 C N -2.496 116.171 119.300 -1.056 0.000 2.791 280 C HA 0.545 5.000 4.460 -0.008 0.000 0.270 280 C C 1.689 176.215 174.990 -0.774 0.000 1.257 280 C CA 0.041 58.095 59.018 -1.607 0.000 1.699 280 C CB -0.930 25.597 27.740 -2.021 0.000 1.904 280 C HN 1.686 nan 8.230 nan 0.000 0.603 281 G N 1.534 110.068 108.800 -0.443 0.000 2.176 281 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.252 281 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.252 281 G C -0.202 174.593 174.900 -0.176 0.000 1.024 281 G CA 0.735 45.695 45.100 -0.235 0.000 0.755 281 G HN 1.205 nan 8.290 nan 0.000 0.507 282 K N -1.652 118.635 120.400 -0.187 0.000 2.610 282 K HA 0.549 4.865 4.320 -0.008 0.000 0.267 282 K C -3.330 173.222 176.600 -0.080 0.000 0.943 282 K CA -1.855 54.365 56.287 -0.111 0.000 0.862 282 K CB 1.638 34.081 32.500 -0.094 0.000 1.376 282 K HN -0.056 nan 8.250 nan 0.000 0.412 283 P HA -0.032 nan 4.420 nan 0.000 0.260 283 P C -0.195 177.107 177.300 0.003 0.000 1.185 283 P CA -0.274 62.816 63.100 -0.016 0.000 0.763 283 P CB 0.586 32.271 31.700 -0.024 0.000 0.776 284 V N 4.549 124.493 119.914 0.051 0.000 2.455 284 V HA 0.049 4.164 4.120 -0.008 0.000 0.273 284 V C 1.077 177.223 176.094 0.086 0.000 1.045 284 V CA -0.233 62.113 62.300 0.077 0.000 0.976 284 V CB 0.083 31.970 31.823 0.106 0.000 0.993 284 V HN 0.549 nan 8.190 nan 0.000 0.475 285 N N 4.907 123.626 118.700 0.032 0.000 2.497 285 N HA 0.289 5.024 4.740 -0.008 0.000 0.268 285 N C -0.825 174.719 175.510 0.056 0.000 1.171 285 N CA 0.120 53.154 53.050 -0.027 0.000 0.948 285 N CB 0.277 38.758 38.487 -0.010 0.000 1.069 285 N HN 0.622 nan 8.380 nan 0.000 0.460 286 Y N 0.134 120.398 120.300 -0.060 0.000 2.670 286 Y HA 0.574 5.120 4.550 -0.008 0.000 0.334 286 Y C -0.956 174.863 175.900 -0.135 0.000 1.185 286 Y CA -1.117 56.894 58.100 -0.147 0.000 1.053 286 Y CB 1.058 39.336 38.460 -0.304 0.000 1.298 286 Y HN 0.565 nan 8.280 nan 0.000 0.459 287 H N -0.788 118.239 119.070 -0.071 0.000 2.990 287 H HA 0.548 5.099 4.556 -0.008 0.000 0.336 287 H C -2.191 172.973 175.328 -0.274 0.000 1.306 287 H CA -1.359 54.589 56.048 -0.166 0.000 1.118 287 H CB 1.508 31.236 29.762 -0.057 0.000 1.856 287 H HN 0.613 nan 8.280 nan 0.000 0.538 288 F N 0.551 120.600 119.950 0.165 0.000 2.397 288 F HA 0.696 5.218 4.527 -0.008 0.000 0.331 288 F C 0.724 176.615 175.800 0.152 0.000 1.090 288 F CA 0.107 58.151 58.000 0.074 0.000 1.065 288 F CB 1.783 40.840 39.000 0.096 0.000 1.184 288 F HN 0.853 nan 8.300 nan 0.000 0.499 289 A N 2.765 125.775 122.820 0.318 0.000 2.437 289 A HA 0.955 5.270 4.320 -0.008 0.000 0.288 289 A C -2.889 174.851 177.584 0.261 0.000 1.201 289 A CA -1.830 50.390 52.037 0.305 0.000 0.795 289 A CB 1.631 20.846 19.000 0.359 0.000 1.359 289 A HN 0.423 nan 8.150 nan 0.000 0.435 290 P HA 0.422 nan 4.420 nan 0.000 0.290 290 P C -1.163 176.213 177.300 0.127 0.000 1.283 290 P CA -0.793 62.377 63.100 0.118 0.000 0.869 290 P CB 0.595 32.333 31.700 0.063 0.000 1.100 291 R N 1.060 121.611 120.500 0.085 0.000 3.150 291 R HA -0.140 4.195 4.340 -0.008 0.000 0.279 291 R C 0.902 177.251 176.300 0.081 0.000 0.742 291 R CA 0.418 56.599 56.100 0.136 0.000 1.080 291 R CB -0.494 29.854 30.300 0.079 0.000 0.918 291 R HN 0.533 nan 8.270 nan 0.000 0.386 292 R N 2.733 123.260 120.500 0.045 0.000 2.734 292 R HA -0.060 4.275 4.340 -0.008 0.000 0.266 292 R C -0.157 176.112 176.300 -0.051 0.000 1.044 292 R CA -0.163 55.827 56.100 -0.184 0.000 1.128 292 R CB 0.637 30.625 30.300 -0.520 0.000 1.010 292 R HN 0.485 nan 8.270 nan 0.000 0.461 293 E N 1.912 122.058 120.200 -0.090 0.000 2.341 293 E HA 0.016 4.361 4.350 -0.008 0.000 0.256 293 E C 0.435 177.034 176.600 -0.002 0.000 1.125 293 E CA 1.356 57.736 56.400 -0.033 0.000 0.939 293 E CB 0.599 30.273 29.700 -0.043 0.000 0.991 293 E HN 0.929 nan 8.360 nan 0.000 0.458 294 G N 4.323 113.144 108.800 0.034 0.000 2.176 294 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.232 294 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.232 294 G C 0.086 175.036 174.900 0.084 0.000 0.986 294 G CA -0.100 45.029 45.100 0.048 0.000 0.643 294 G HN 0.512 nan 8.290 nan 0.000 0.522 295 D N 0.467 120.935 120.400 0.113 0.000 2.341 295 D HA 0.603 5.238 4.640 -0.008 0.000 0.245 295 D C 0.905 177.299 176.300 0.156 0.000 1.106 295 D CA 0.107 54.200 54.000 0.154 0.000 0.905 295 D CB 1.180 42.084 40.800 0.175 0.000 1.202 295 D HN 0.326 nan 8.370 nan 0.000 0.426 296 L N 2.806 124.127 121.223 0.165 0.000 2.334 296 L HA 0.349 4.684 4.340 -0.008 0.000 0.270 296 L C -1.225 175.565 176.870 -0.132 0.000 1.018 296 L CA -1.586 53.327 54.840 0.121 0.000 0.811 296 L CB 1.366 43.579 42.059 0.257 0.000 1.271 296 L HN 0.245 nan 8.230 nan 0.000 0.443 297 P HA -0.041 nan 4.420 nan 0.000 0.216 297 P C -0.303 176.869 177.300 -0.213 0.000 1.153 297 P CA 0.913 63.740 63.100 -0.455 0.000 0.848 297 P CB 0.304 31.977 31.700 -0.045 0.000 0.787 298 A N -1.375 121.446 122.820 0.003 0.000 2.555 298 A HA 0.643 4.958 4.320 -0.008 0.000 0.297 298 A C -1.781 175.893 177.584 0.150 0.000 1.060 298 A CA -0.618 51.441 52.037 0.037 0.000 0.710 298 A CB 0.480 19.563 19.000 0.139 0.000 1.282 298 A HN 0.180 nan 8.150 nan 0.000 0.399 299 Y N -1.781 118.590 120.300 0.118 0.000 2.604 299 Y HA 0.774 5.319 4.550 -0.007 0.000 0.331 299 Y C -1.222 174.785 175.900 0.179 0.000 1.158 299 Y CA -1.450 56.591 58.100 -0.098 0.000 1.056 299 Y CB 0.237 38.554 38.460 -0.238 0.000 1.330 299 Y HN 1.569 nan 8.280 nan 0.000 0.457 300 W N 0.996 122.244 121.300 -0.087 0.000 2.989 300 W HA 0.937 5.593 4.660 -0.006 0.000 0.344 300 W C -1.828 174.555 176.519 -0.226 0.000 1.233 300 W CA -1.678 55.593 57.345 -0.122 0.000 1.187 300 W CB 0.931 30.267 29.460 -0.208 0.000 1.443 300 W HN 0.878 nan 8.180 nan 0.000 0.573 301 A N 1.676 124.290 122.820 -0.343 0.000 2.304 301 A HA 0.431 4.746 4.320 -0.008 0.000 0.301 301 A C -0.816 176.706 177.584 -0.103 0.000 1.132 301 A CA -0.296 51.504 52.037 -0.394 0.000 0.819 301 A CB 0.757 19.103 19.000 -1.089 0.000 1.094 301 A HN 0.607 nan 8.150 nan 0.000 0.492 302 D N 2.060 122.403 120.400 -0.094 0.000 2.359 302 D HA 0.455 5.091 4.640 -0.008 0.000 0.230 302 D C 0.250 176.579 176.300 0.047 0.000 1.118 302 D CA 0.104 54.089 54.000 -0.025 0.000 0.844 302 D CB 1.378 42.114 40.800 -0.107 0.000 1.059 302 D HN 0.440 nan 8.370 nan 0.000 0.493 303 A N 3.157 126.033 122.820 0.094 0.000 2.610 303 A HA 0.184 4.499 4.320 -0.008 0.000 0.286 303 A C 1.665 179.356 177.584 0.179 0.000 1.306 303 A CA -0.302 51.841 52.037 0.177 0.000 0.942 303 A CB 0.094 19.237 19.000 0.239 0.000 1.112 303 A HN 0.472 nan 8.150 nan 0.000 0.527 304 S N 0.377 116.152 115.700 0.125 0.000 2.382 304 S HA -0.165 4.300 4.470 -0.008 0.000 0.228 304 S C 1.989 176.680 174.600 0.151 0.000 1.027 304 S CA 1.610 59.877 58.200 0.112 0.000 0.991 304 S CB -0.127 63.120 63.200 0.078 0.000 0.823 304 S HN 0.760 nan 8.310 nan 0.000 0.469 305 K N 1.589 122.101 120.400 0.186 0.000 2.032 305 K HA -0.106 4.210 4.320 -0.008 0.000 0.209 305 K C 2.244 179.048 176.600 0.339 0.000 1.048 305 K CA 1.311 57.749 56.287 0.251 0.000 0.927 305 K CB -0.382 32.261 32.500 0.238 0.000 0.712 305 K HN 0.304 nan 8.250 nan 0.000 0.441 306 A N 1.435 124.462 122.820 0.346 0.000 1.902 306 A HA -0.210 4.106 4.320 -0.008 0.000 0.217 306 A C 1.941 179.643 177.584 0.196 0.000 1.181 306 A CA 1.952 54.096 52.037 0.178 0.000 0.623 306 A CB -0.724 18.424 19.000 0.245 0.000 0.818 306 A HN 0.534 nan 8.150 nan 0.000 0.443 307 D N -0.327 120.202 120.400 0.215 0.000 2.092 307 D HA -0.203 4.432 4.640 -0.008 0.000 0.193 307 D C 2.154 178.511 176.300 0.095 0.000 0.994 307 D CA 1.621 55.696 54.000 0.125 0.000 0.828 307 D CB -0.153 40.694 40.800 0.078 0.000 0.963 307 D HN 0.255 nan 8.370 nan 0.000 0.450 308 R N 0.968 121.533 120.500 0.108 0.000 2.061 308 R HA -0.032 4.303 4.340 -0.008 0.000 0.230 308 R C 2.261 178.620 176.300 0.098 0.000 1.140 308 R CA 1.843 58.000 56.100 0.094 0.000 0.940 308 R CB -0.614 29.750 30.300 0.106 0.000 0.839 308 R HN 0.269 nan 8.270 nan 0.000 0.429 309 E N -0.634 119.649 120.200 0.138 0.000 2.170 309 E HA -0.012 4.334 4.350 -0.008 0.000 0.191 309 E C 1.573 178.201 176.600 0.045 0.000 0.981 309 E CA 0.913 57.393 56.400 0.133 0.000 0.830 309 E CB 0.166 30.041 29.700 0.291 0.000 0.775 309 E HN 0.293 nan 8.360 nan 0.000 0.470 310 L N 0.064 121.279 121.223 -0.014 0.000 2.731 310 L HA 0.168 4.503 4.340 -0.008 0.000 0.240 310 L C 0.312 177.210 176.870 0.046 0.000 1.120 310 L CA -0.207 54.600 54.840 -0.055 0.000 0.913 310 L CB 0.306 42.237 42.059 -0.214 0.000 1.213 310 L HN 0.081 nan 8.230 nan 0.000 0.515 311 N N -0.252 118.490 118.700 0.070 0.000 2.747 311 N HA -0.255 4.480 4.740 -0.008 0.000 0.249 311 N C -0.698 174.871 175.510 0.100 0.000 1.107 311 N CA 0.490 53.578 53.050 0.064 0.000 0.707 311 N CB -1.122 37.389 38.487 0.039 0.000 1.054 311 N HN 0.505 nan 8.380 nan 0.000 0.555 312 W N 1.313 122.577 121.300 -0.060 0.000 2.606 312 W HA 0.667 5.322 4.660 -0.008 0.000 0.332 312 W C -0.071 176.429 176.519 -0.032 0.000 1.052 312 W CA -0.612 56.701 57.345 -0.053 0.000 1.223 312 W CB 0.826 30.236 29.460 -0.084 0.000 1.383 312 W HN 0.238 nan 8.180 nan 0.000 0.524 313 R N 4.100 123.864 120.500 -1.227 0.000 2.692 313 R HA 0.565 4.900 4.340 -0.008 0.000 0.269 313 R C -1.110 174.386 176.300 -1.340 0.000 1.030 313 R CA -0.910 54.459 56.100 -1.220 0.000 0.882 313 R CB 0.601 30.605 30.300 -0.494 0.000 1.250 313 R HN 0.563 nan 8.270 nan 0.000 0.465 314 V N -0.591 118.777 119.914 -0.910 0.000 2.924 314 V HA 0.361 4.476 4.120 -0.008 0.000 0.305 314 V C 0.872 176.765 176.094 -0.335 0.000 1.073 314 V CA 0.747 62.748 62.300 -0.497 0.000 1.098 314 V CB 1.158 32.859 31.823 -0.202 0.000 1.000 314 V HN 1.099 nan 8.190 nan 0.000 0.484 315 T N -0.065 114.350 114.554 -0.231 0.000 2.969 315 T HA 0.369 4.715 4.350 -0.008 0.000 0.258 315 T C 0.654 175.269 174.700 -0.141 0.000 0.962 315 T CA -0.412 61.580 62.100 -0.180 0.000 0.903 315 T CB 0.082 68.847 68.868 -0.172 0.000 1.177 315 T HN 0.652 nan 8.240 nan 0.000 0.511 316 R N 2.781 123.202 120.500 -0.131 0.000 2.457 316 R HA 0.635 4.970 4.340 -0.008 0.000 0.284 316 R C 0.491 176.771 176.300 -0.034 0.000 1.024 316 R CA -0.168 55.858 56.100 -0.123 0.000 1.025 316 R CB 1.111 31.248 30.300 -0.273 0.000 1.063 316 R HN 0.450 nan 8.270 nan 0.000 0.493 317 T N -0.904 113.640 114.554 -0.016 0.000 2.912 317 T HA 0.190 4.536 4.350 -0.008 0.000 0.280 317 T C 1.009 175.741 174.700 0.054 0.000 0.989 317 T CA -0.884 61.219 62.100 0.005 0.000 0.995 317 T CB 0.797 69.655 68.868 -0.018 0.000 1.077 317 T HN 0.413 nan 8.240 nan 0.000 0.531 318 L N 0.522 121.764 121.223 0.032 0.000 2.042 318 L HA -0.030 4.306 4.340 -0.008 0.000 0.210 318 L C 1.992 178.880 176.870 0.030 0.000 1.076 318 L CA 2.025 56.884 54.840 0.033 0.000 0.749 318 L CB -1.004 41.050 42.059 -0.009 0.000 0.893 318 L HN 0.709 nan 8.230 nan 0.000 0.432 319 D N -0.208 120.196 120.400 0.007 0.000 2.123 319 D HA -0.198 4.437 4.640 -0.008 0.000 0.196 319 D C 2.079 178.392 176.300 0.021 0.000 0.992 319 D CA 1.637 55.633 54.000 -0.007 0.000 0.833 319 D CB -0.032 40.751 40.800 -0.028 0.000 0.954 319 D HN 0.574 nan 8.370 nan 0.000 0.455 320 E N 0.042 120.271 120.200 0.048 0.000 2.110 320 E HA -0.121 4.224 4.350 -0.008 0.000 0.193 320 E C 2.249 178.970 176.600 0.202 0.000 0.988 320 E CA 0.641 57.095 56.400 0.090 0.000 0.804 320 E CB -0.149 29.575 29.700 0.041 0.000 0.745 320 E HN 0.308 nan 8.360 nan 0.000 0.458 321 M N 0.845 120.586 119.600 0.235 0.000 2.108 321 M HA -0.203 4.272 4.480 -0.008 0.000 0.261 321 M C 2.551 178.945 176.300 0.157 0.000 1.066 321 M CA 1.671 57.084 55.300 0.188 0.000 1.107 321 M CB -0.371 32.302 32.600 0.121 0.000 1.356 321 M HN 0.171 nan 8.290 nan 0.000 0.406 322 A N -0.058 122.840 122.820 0.129 0.000 1.873 322 A HA -0.196 4.120 4.320 -0.008 0.000 0.215 322 A C 1.999 179.594 177.584 0.017 0.000 1.186 322 A CA 1.554 53.659 52.037 0.114 0.000 0.616 322 A CB -0.698 18.309 19.000 0.011 0.000 0.823 322 A HN 0.539 nan 8.150 nan 0.000 0.442 323 Q N -0.378 119.437 119.800 0.024 0.000 2.084 323 Q HA -0.190 4.145 4.340 -0.008 0.000 0.202 323 Q C 1.554 177.675 176.000 0.201 0.000 0.978 323 Q CA 1.609 57.448 55.803 0.060 0.000 0.844 323 Q CB -0.215 28.541 28.738 0.029 0.000 0.898 323 Q HN 0.581 nan 8.270 nan 0.000 0.426 324 D N -0.430 120.107 120.400 0.227 0.000 2.144 324 D HA -0.111 4.524 4.640 -0.008 0.000 0.199 324 D C 1.813 178.337 176.300 0.373 0.000 0.984 324 D CA 1.327 55.517 54.000 0.316 0.000 0.834 324 D CB -0.258 40.752 40.800 0.351 0.000 0.955 324 D HN 0.174 nan 8.370 nan 0.000 0.465 325 T N -0.010 114.755 114.554 0.352 0.000 2.737 325 T HA -0.150 4.195 4.350 -0.008 0.000 0.265 325 T C 1.637 176.640 174.700 0.505 0.000 1.038 325 T CA 0.741 63.108 62.100 0.444 0.000 1.144 325 T CB -0.354 68.819 68.868 0.508 0.000 0.866 325 T HN 0.384 nan 8.240 nan 0.000 0.434 326 W N 1.671 123.100 121.300 0.216 0.000 2.342 326 W HA -0.200 4.455 4.660 -0.008 0.000 0.297 326 W C 2.177 178.803 176.519 0.178 0.000 1.213 326 W CA 1.413 58.830 57.345 0.120 0.000 1.251 326 W CB -0.412 28.927 29.460 -0.203 0.000 1.136 326 W HN 0.496 nan 8.180 nan 0.000 0.526 327 H N -0.630 118.501 119.070 0.101 0.000 2.326 327 H HA -0.253 4.298 4.556 -0.008 0.000 0.301 327 H C 2.334 177.680 175.328 0.030 0.000 1.081 327 H CA 2.008 58.061 56.048 0.008 0.000 1.334 327 H CB -1.203 28.642 29.762 0.137 0.000 1.385 327 H HN 0.348 nan 8.280 nan 0.000 0.504 328 W N 1.923 123.180 121.300 -0.072 0.000 2.381 328 W HA -0.194 4.461 4.660 -0.008 0.000 0.301 328 W C 2.137 178.569 176.519 -0.145 0.000 1.205 328 W CA 1.169 58.446 57.345 -0.114 0.000 1.285 328 W CB -0.213 29.245 29.460 -0.002 0.000 1.133 328 W HN 0.299 nan 8.180 nan 0.000 0.521 329 Q N 1.387 120.977 119.800 -0.350 0.000 2.135 329 Q HA -0.167 4.168 4.340 -0.008 0.000 0.204 329 Q C 2.204 177.826 176.000 -0.631 0.000 0.981 329 Q CA 2.951 58.426 55.803 -0.547 0.000 0.856 329 Q CB -0.606 28.019 28.738 -0.189 0.000 0.902 329 Q HN 0.134 nan 8.270 nan 0.000 0.425 330 S N -0.263 115.018 115.700 -0.699 0.000 2.377 330 S HA 0.022 4.487 4.470 -0.008 0.000 0.223 330 S C 1.700 176.002 174.600 -0.497 0.000 1.030 330 S CA 0.951 58.727 58.200 -0.706 0.000 0.970 330 S CB -0.081 62.574 63.200 -0.908 0.000 0.830 330 S HN 0.430 nan 8.310 nan 0.000 0.473 331 R N 0.303 120.521 120.500 -0.470 0.000 2.193 331 R HA 0.106 4.441 4.340 -0.008 0.000 0.213 331 R C 0.061 175.918 176.300 -0.739 0.000 1.055 331 R CA 0.786 56.577 56.100 -0.515 0.000 0.995 331 R CB 0.015 30.039 30.300 -0.460 0.000 0.893 331 R HN 0.440 nan 8.270 nan 0.000 0.459 332 H N -0.213 118.502 119.070 -0.591 0.000 2.514 332 H HA 0.150 4.702 4.556 -0.008 0.000 0.226 332 H C -2.007 172.875 175.328 -0.745 0.000 1.421 332 H CA -1.576 54.069 56.048 -0.673 0.000 1.394 332 H CB 1.440 30.657 29.762 -0.908 0.000 1.701 332 H HN -0.010 nan 8.280 nan 0.000 0.515 333 P HA -0.168 nan 4.420 nan 0.000 0.218 333 P C 1.007 178.134 177.300 -0.290 0.000 1.146 333 P CA 1.238 64.123 63.100 -0.358 0.000 0.813 333 P CB 0.511 32.053 31.700 -0.263 0.000 0.778 334 Q N -0.557 119.094 119.800 -0.249 0.000 2.204 334 Q HA 0.302 4.637 4.340 -0.008 0.000 0.209 334 Q C 1.337 177.237 176.000 -0.167 0.000 0.861 334 Q CA 0.208 55.912 55.803 -0.165 0.000 0.971 334 Q CB -0.117 28.560 28.738 -0.101 0.000 1.095 334 Q HN 0.227 nan 8.270 nan 0.000 0.486 335 G N 1.061 109.663 108.800 -0.330 0.000 2.578 335 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.275 335 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.275 335 G C -0.544 174.247 174.900 -0.182 0.000 1.271 335 G CA -0.286 44.616 45.100 -0.330 0.000 0.941 335 G HN 0.317 nan 8.290 nan 0.000 0.564 336 Y N 2.397 122.774 120.300 0.128 0.000 2.425 336 Y HA 0.425 4.970 4.550 -0.008 0.000 0.331 336 Y C -1.089 174.828 175.900 0.029 0.000 1.157 336 Y CA -0.682 57.469 58.100 0.085 0.000 1.372 336 Y CB 0.450 38.955 38.460 0.074 0.000 1.253 336 Y HN 0.410 nan 8.280 nan 0.000 0.536 337 P HA 0.053 nan 4.420 nan 0.000 0.275 337 P C -0.587 176.761 177.300 0.079 0.000 1.227 337 P CA -0.252 62.906 63.100 0.098 0.000 0.781 337 P CB 1.128 32.875 31.700 0.079 0.000 0.906 338 D N 0.000 120.431 120.400 0.051 0.000 6.856 338 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 338 D CA 0.000 54.021 54.000 0.035 0.000 0.868 338 D CB 0.000 40.817 40.800 0.028 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683