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 1uw6_1_F DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.302 176.600 -0.497 0.000 1.382 0 E CA 0.000 56.217 56.400 -0.305 0.000 0.976 0 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 1 F N 2.626 122.615 119.950 0.065 0.000 2.546 1 F HA 0.444 4.971 4.527 0.000 0.000 0.320 1 F C 0.343 176.137 175.800 -0.010 0.000 1.076 1 F CA -0.741 57.262 58.000 0.005 0.000 0.928 1 F CB 1.332 40.304 39.000 -0.047 0.000 1.189 1 F HN 0.402 nan 8.300 nan 0.000 0.465 2 D N 0.251 120.743 120.400 0.154 0.000 2.478 2 D HA 0.350 4.990 4.640 0.000 0.000 0.263 2 D C 0.938 177.244 176.300 0.010 0.000 1.153 2 D CA -0.710 53.332 54.000 0.070 0.000 1.038 2 D CB 0.683 41.504 40.800 0.035 0.000 1.120 2 D HN 0.446 nan 8.370 nan 0.000 0.564 3 R N -0.417 120.074 120.500 -0.016 0.000 2.117 3 R HA -0.133 4.207 4.340 0.000 0.000 0.243 3 R C 2.071 178.322 176.300 -0.082 0.000 1.143 3 R CA 1.891 57.950 56.100 -0.067 0.000 0.968 3 R CB -0.563 29.716 30.300 -0.035 0.000 0.863 3 R HN 0.607 nan 8.270 nan 0.000 0.444 4 A N 1.195 123.989 122.820 -0.043 0.000 1.902 4 A HA -0.194 4.126 4.320 0.000 0.000 0.217 4 A C 1.525 179.095 177.584 -0.024 0.000 1.181 4 A CA 1.815 53.831 52.037 -0.035 0.000 0.623 4 A CB -0.346 18.633 19.000 -0.035 0.000 0.818 4 A HN 0.203 nan 8.150 nan 0.000 0.443 5 D N 0.113 120.501 120.400 -0.020 0.000 2.097 5 D HA -0.110 4.530 4.640 0.000 0.000 0.197 5 D C 1.885 178.108 176.300 -0.130 0.000 0.984 5 D CA 1.260 55.265 54.000 0.008 0.000 0.826 5 D CB -0.413 40.461 40.800 0.123 0.000 0.973 5 D HN 0.523 nan 8.370 nan 0.000 0.460 6 I N 0.641 121.028 120.570 -0.306 0.000 2.163 6 I HA -0.262 3.908 4.170 0.000 0.000 0.243 6 I C 2.449 178.327 176.117 -0.397 0.000 1.085 6 I CA 0.885 61.817 61.300 -0.613 0.000 1.347 6 I CB -0.208 37.205 38.000 -0.979 0.000 1.044 6 I HN -0.050 nan 8.210 nan 0.000 0.408 7 L N -0.949 120.133 121.223 -0.235 0.000 2.093 7 L HA -0.229 4.111 4.340 0.000 0.000 0.208 7 L C 2.629 179.463 176.870 -0.060 0.000 1.085 7 L CA 1.236 55.993 54.840 -0.138 0.000 0.755 7 L CB -0.712 41.295 42.059 -0.085 0.000 0.904 7 L HN 0.223 nan 8.230 nan 0.000 0.435 8 Y N 1.392 121.610 120.300 -0.136 0.000 2.097 8 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 8 Y C 2.497 178.333 175.900 -0.107 0.000 1.152 8 Y CA 1.826 59.867 58.100 -0.099 0.000 1.136 8 Y CB -0.254 38.159 38.460 -0.078 0.000 0.975 8 Y HN 0.221 nan 8.280 nan 0.000 0.498 9 N N 0.566 119.178 118.700 -0.147 0.000 2.084 9 N HA -0.201 4.539 4.740 0.000 0.000 0.190 9 N C 2.014 177.395 175.510 -0.215 0.000 1.030 9 N CA 1.994 54.905 53.050 -0.233 0.000 0.849 9 N CB -0.617 37.739 38.487 -0.217 0.000 1.012 9 N HN 0.458 nan 8.380 nan 0.000 0.423 10 I N 0.853 121.312 120.570 -0.185 0.000 2.163 10 I HA -0.266 3.904 4.170 0.000 0.000 0.243 10 I C 2.636 178.683 176.117 -0.117 0.000 1.085 10 I CA 1.059 62.288 61.300 -0.119 0.000 1.347 10 I CB -0.155 37.786 38.000 -0.099 0.000 1.044 10 I HN 0.125 nan 8.210 nan 0.000 0.408 11 R N 0.367 120.779 120.500 -0.147 0.000 2.075 11 R HA -0.177 4.163 4.340 0.000 0.000 0.232 11 R C 2.366 178.558 176.300 -0.179 0.000 1.126 11 R CA 1.251 57.272 56.100 -0.132 0.000 0.963 11 R CB -0.026 30.209 30.300 -0.109 0.000 0.858 11 R HN 0.298 nan 8.270 nan 0.000 0.435 12 Q N -0.357 119.255 119.800 -0.313 0.000 2.167 12 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 12 Q C 1.582 177.470 176.000 -0.188 0.000 0.970 12 Q CA 1.984 57.588 55.803 -0.331 0.000 0.855 12 Q CB 0.191 28.574 28.738 -0.591 0.000 0.911 12 Q HN 0.515 nan 8.270 nan 0.000 0.438 13 T N -2.388 112.077 114.554 -0.149 0.000 3.134 13 T HA 0.152 4.502 4.350 0.000 0.000 0.260 13 T C 0.499 175.170 174.700 -0.048 0.000 1.027 13 T CA -0.069 61.980 62.100 -0.085 0.000 0.913 13 T CB -0.058 68.768 68.868 -0.070 0.000 1.046 13 T HN 0.098 nan 8.240 nan 0.000 0.553 14 S N 2.244 117.914 115.700 -0.050 0.000 2.546 14 S HA 0.280 4.750 4.470 0.000 0.000 0.290 14 S C 0.163 174.769 174.600 0.009 0.000 1.290 14 S CA -0.669 57.526 58.200 -0.009 0.000 1.069 14 S CB 0.359 63.552 63.200 -0.011 0.000 0.846 14 S HN 0.271 nan 8.310 nan 0.000 0.495 15 R N 3.118 123.642 120.500 0.040 0.000 2.651 15 R HA 0.287 4.627 4.340 0.000 0.000 0.282 15 R C -2.313 174.053 176.300 0.110 0.000 1.565 15 R CA -2.156 53.974 56.100 0.051 0.000 1.661 15 R CB 0.545 30.863 30.300 0.029 0.000 1.189 15 R HN 0.519 nan 8.270 nan 0.000 0.621 16 P HA -0.081 nan 4.420 nan 0.000 0.223 16 P C 0.210 177.649 177.300 0.231 0.000 1.144 16 P CA 1.046 64.240 63.100 0.156 0.000 0.783 16 P CB 0.489 32.231 31.700 0.070 0.000 0.771 17 D N -1.371 119.145 120.400 0.192 0.000 2.369 17 D HA 0.067 4.707 4.640 0.000 0.000 0.211 17 D C 0.159 176.595 176.300 0.227 0.000 1.077 17 D CA 0.276 54.405 54.000 0.215 0.000 0.842 17 D CB 0.663 41.532 40.800 0.115 0.000 0.947 17 D HN 0.036 nan 8.370 nan 0.000 0.509 18 V N 2.550 122.548 119.914 0.140 0.000 2.333 18 V HA 0.215 4.335 4.120 0.000 0.000 0.274 18 V C 0.535 176.381 176.094 -0.413 0.000 1.028 18 V CA -0.952 61.318 62.300 -0.051 0.000 0.851 18 V CB 1.946 33.737 31.823 -0.052 0.000 1.000 18 V HN 0.046 nan 8.190 nan 0.000 0.456 19 I N 8.385 128.559 120.570 -0.661 0.000 2.741 19 I HA 0.143 4.313 4.170 0.000 0.000 0.288 19 I C -1.348 174.249 176.117 -0.867 0.000 1.192 19 I CA -1.178 59.295 61.300 -1.378 0.000 1.426 19 I CB 1.331 38.761 38.000 -0.949 0.000 1.367 19 I HN 0.493 nan 8.210 nan 0.000 0.563 20 P HA 0.059 nan 4.420 nan 0.000 0.225 20 P C -0.182 176.938 177.300 -0.299 0.000 1.768 20 P CA -0.184 62.675 63.100 -0.402 0.000 0.943 20 P CB -0.521 31.047 31.700 -0.220 0.000 1.936 21 T N 1.635 116.005 114.554 -0.305 0.000 2.853 21 T HA 0.081 4.431 4.350 0.000 0.000 0.298 21 T C 0.166 174.795 174.700 -0.118 0.000 0.978 21 T CA 0.667 62.647 62.100 -0.199 0.000 1.152 21 T CB 0.085 68.840 68.868 -0.188 0.000 0.914 21 T HN 0.268 nan 8.240 nan 0.000 0.539 22 Q N 2.429 122.180 119.800 -0.081 0.000 2.331 22 Q HA 0.495 4.835 4.340 0.000 0.000 0.267 22 Q C 0.040 176.018 176.000 -0.037 0.000 1.006 22 Q CA -0.749 55.024 55.803 -0.050 0.000 0.818 22 Q CB 1.345 30.063 28.738 -0.034 0.000 1.276 22 Q HN 0.589 nan 8.270 nan 0.000 0.450 23 R N 2.352 122.834 120.500 -0.030 0.000 3.405 23 R HA -0.256 4.084 4.340 0.000 0.000 0.258 23 R C -0.913 175.375 176.300 -0.021 0.000 1.030 23 R CA 0.715 56.802 56.100 -0.021 0.000 0.691 23 R CB -1.527 28.764 30.300 -0.015 0.000 1.093 23 R HN 0.889 nan 8.270 nan 0.000 0.448 24 D N -1.703 118.681 120.400 -0.027 0.000 2.860 24 D HA -0.237 4.403 4.640 0.000 0.000 0.229 24 D C -0.089 176.201 176.300 -0.018 0.000 1.169 24 D CA 1.606 55.592 54.000 -0.023 0.000 0.737 24 D CB -0.475 40.317 40.800 -0.012 0.000 1.080 24 D HN 0.539 nan 8.370 nan 0.000 0.424 25 R N 0.302 120.788 120.500 -0.024 0.000 2.643 25 R HA 0.480 4.820 4.340 0.000 0.000 0.272 25 R C -2.139 174.144 176.300 -0.029 0.000 0.995 25 R CA -1.522 54.569 56.100 -0.016 0.000 1.032 25 R CB 1.127 31.420 30.300 -0.011 0.000 1.126 25 R HN -0.096 nan 8.270 nan 0.000 0.505 26 P HA -0.005 nan 4.420 nan 0.000 0.271 26 P C -0.463 176.821 177.300 -0.026 0.000 1.218 26 P CA -0.154 62.931 63.100 -0.024 0.000 0.780 26 P CB 0.583 32.288 31.700 0.009 0.000 0.901 27 V N 2.597 122.476 119.914 -0.059 0.000 2.446 27 V HA 0.142 4.262 4.120 0.000 0.000 0.276 27 V C 1.118 177.252 176.094 0.066 0.000 1.030 27 V CA -0.020 62.268 62.300 -0.020 0.000 1.033 27 V CB -0.191 31.566 31.823 -0.109 0.000 0.993 27 V HN 0.683 nan 8.190 nan 0.000 0.477 28 A N 6.426 129.307 122.820 0.101 0.000 2.376 28 A HA 0.548 4.868 4.320 0.000 0.000 0.298 28 A C -0.229 177.471 177.584 0.193 0.000 1.271 28 A CA -0.228 51.882 52.037 0.122 0.000 0.926 28 A CB 0.032 19.091 19.000 0.098 0.000 1.141 28 A HN 0.652 nan 8.150 nan 0.000 0.539 29 V N 3.080 123.106 119.914 0.187 0.000 2.435 29 V HA 0.406 4.526 4.120 0.000 0.000 0.290 29 V C 0.370 176.579 176.094 0.193 0.000 1.030 29 V CA -0.339 62.104 62.300 0.238 0.000 0.881 29 V CB 1.693 33.629 31.823 0.187 0.000 0.983 29 V HN 0.848 nan 8.190 nan 0.000 0.445 30 S N 3.530 119.358 115.700 0.213 0.000 2.475 30 S HA 0.781 5.251 4.470 0.000 0.000 0.298 30 S C -0.446 174.252 174.600 0.163 0.000 1.119 30 S CA -0.586 57.709 58.200 0.158 0.000 1.085 30 S CB 1.726 65.007 63.200 0.135 0.000 1.028 30 S HN 0.513 nan 8.310 nan 0.000 0.489 31 V N 1.633 121.622 119.914 0.125 0.000 2.789 31 V HA 0.868 4.988 4.120 0.000 0.000 0.311 31 V C -0.327 175.815 176.094 0.079 0.000 1.073 31 V CA -0.687 61.681 62.300 0.114 0.000 0.921 31 V CB 1.888 33.773 31.823 0.103 0.000 1.009 31 V HN 0.807 nan 8.190 nan 0.000 0.426 32 S N 3.752 119.494 115.700 0.071 0.000 2.566 32 S HA 0.693 5.163 4.470 0.000 0.000 0.273 32 S C -1.484 173.124 174.600 0.013 0.000 1.157 32 S CA -0.573 57.652 58.200 0.041 0.000 0.938 32 S CB 1.159 64.398 63.200 0.066 0.000 1.087 32 S HN 0.660 nan 8.310 nan 0.000 0.474 33 L N 4.838 126.003 121.223 -0.097 0.000 2.272 33 L HA 0.568 4.908 4.340 0.000 0.000 0.289 33 L C -0.168 176.515 176.870 -0.313 0.000 1.032 33 L CA -0.847 53.824 54.840 -0.282 0.000 0.810 33 L CB 1.297 42.923 42.059 -0.722 0.000 1.205 33 L HN 0.499 nan 8.230 nan 0.000 0.422 34 K N 4.598 124.909 120.400 -0.149 0.000 2.292 34 K HA 0.381 4.701 4.320 0.000 0.000 0.270 34 K C -0.686 175.784 176.600 -0.216 0.000 1.062 34 K CA -0.396 55.840 56.287 -0.084 0.000 0.916 34 K CB 0.812 33.386 32.500 0.123 0.000 1.166 34 K HN 0.216 nan 8.250 nan 0.000 0.458 35 F N 2.784 122.754 119.950 0.033 0.000 2.495 35 F HA 0.051 4.578 4.527 0.000 0.000 0.365 35 F C 1.719 177.606 175.800 0.145 0.000 1.090 35 F CA -0.237 57.825 58.000 0.103 0.000 1.235 35 F CB 0.453 39.481 39.000 0.046 0.000 1.119 35 F HN 0.341 nan 8.300 nan 0.000 0.562 36 I N 0.941 121.640 120.570 0.213 0.000 3.565 36 I HA 0.129 4.299 4.170 0.000 0.000 0.287 36 I C 0.364 176.371 176.117 -0.184 0.000 1.193 36 I CA 0.650 61.912 61.300 -0.063 0.000 1.402 36 I CB -0.421 37.425 38.000 -0.256 0.000 1.284 36 I HN 0.476 nan 8.210 nan 0.000 0.454 37 N N 0.264 118.985 118.700 0.034 0.000 2.504 37 N HA 0.454 5.194 4.740 0.000 0.000 0.268 37 N C -1.525 174.115 175.510 0.216 0.000 1.184 37 N CA -0.323 52.686 53.050 -0.068 0.000 0.875 37 N CB 3.021 41.460 38.487 -0.080 0.000 1.630 37 N HN -0.146 nan 8.380 nan 0.000 0.486 38 I N 3.141 123.852 120.570 0.235 0.000 2.382 38 I HA 0.290 4.460 4.170 0.000 0.000 0.285 38 I C 1.142 177.353 176.117 0.157 0.000 1.007 38 I CA -0.309 61.032 61.300 0.070 0.000 1.142 38 I CB 1.602 39.454 38.000 -0.247 0.000 1.289 38 I HN 0.439 nan 8.210 nan 0.000 0.453 39 L N 4.390 125.682 121.223 0.115 0.000 2.408 39 L HA 0.352 4.692 4.340 0.000 0.000 0.215 39 L C 0.668 177.663 176.870 0.207 0.000 1.081 39 L CA 0.501 55.444 54.840 0.172 0.000 0.840 39 L CB 0.227 42.352 42.059 0.110 0.000 1.002 39 L HN 0.577 nan 8.230 nan 0.000 0.468 40 E N -0.065 120.213 120.200 0.130 0.000 2.354 40 E HA 0.478 4.829 4.350 0.000 0.000 0.283 40 E C -1.826 174.817 176.600 0.071 0.000 0.938 40 E CA -0.339 56.149 56.400 0.147 0.000 0.777 40 E CB 2.952 32.718 29.700 0.110 0.000 1.222 40 E HN -0.255 nan 8.360 nan 0.000 0.423 41 V N 3.825 123.823 119.914 0.141 0.000 2.709 41 V HA 0.494 4.614 4.120 0.000 0.000 0.308 41 V C -0.908 175.271 176.094 0.142 0.000 1.062 41 V CA -0.836 61.530 62.300 0.109 0.000 0.901 41 V CB 2.160 34.038 31.823 0.092 0.000 1.003 41 V HN 0.641 nan 8.190 nan 0.000 0.425 42 N N 2.871 121.635 118.700 0.108 0.000 2.540 42 N HA 0.272 5.012 4.740 0.000 0.000 0.275 42 N C 0.402 175.958 175.510 0.077 0.000 1.053 42 N CA -0.299 52.805 53.050 0.090 0.000 0.876 42 N CB 2.262 40.793 38.487 0.072 0.000 1.284 42 N HN 0.809 nan 8.380 nan 0.000 0.518 43 E N 3.215 123.458 120.200 0.071 0.000 2.285 43 E HA -0.014 4.336 4.350 0.000 0.000 0.194 43 E C 1.363 177.987 176.600 0.040 0.000 0.997 43 E CA 0.514 56.944 56.400 0.051 0.000 0.845 43 E CB 0.368 30.093 29.700 0.042 0.000 0.782 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.809 121.403 120.570 0.041 0.000 2.233 44 I HA -0.181 3.989 4.170 0.000 0.000 0.243 44 I C 2.610 178.748 176.117 0.035 0.000 1.093 44 I CA 1.634 62.955 61.300 0.034 0.000 1.380 44 I CB -1.568 36.452 38.000 0.032 0.000 1.067 44 I HN 0.194 nan 8.210 nan 0.000 0.413 45 T N -2.607 111.971 114.554 0.040 0.000 3.065 45 T HA 0.075 4.425 4.350 0.000 0.000 0.252 45 T C 0.769 175.497 174.700 0.047 0.000 1.099 45 T CA -0.088 62.036 62.100 0.040 0.000 1.063 45 T CB -0.247 68.645 68.868 0.039 0.000 0.948 45 T HN 0.229 nan 8.240 nan 0.000 0.506 46 N N 2.062 120.793 118.700 0.052 0.000 2.727 46 N HA -0.122 4.618 4.740 0.000 0.000 0.251 46 N C -1.016 174.539 175.510 0.075 0.000 1.040 46 N CA 0.785 53.871 53.050 0.061 0.000 0.712 46 N CB -1.166 37.352 38.487 0.052 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.675 119.572 120.200 0.079 0.000 2.293 47 E HA 0.682 5.032 4.350 0.000 0.000 0.270 47 E C -0.310 176.345 176.600 0.091 0.000 0.879 47 E CA -1.020 55.431 56.400 0.085 0.000 0.756 47 E CB 2.478 32.215 29.700 0.062 0.000 1.208 47 E HN 0.128 nan 8.360 nan 0.000 0.428 48 V N -0.984 118.996 119.914 0.109 0.000 2.925 48 V HA 0.605 4.725 4.120 0.000 0.000 0.311 48 V C -1.219 174.945 176.094 0.115 0.000 1.104 48 V CA -0.895 61.453 62.300 0.080 0.000 0.954 48 V CB 2.160 33.998 31.823 0.025 0.000 1.022 48 V HN 0.601 nan 8.190 nan 0.000 0.427 49 D N 2.184 122.628 120.400 0.073 0.000 2.344 49 D HA 0.732 5.372 4.640 0.000 0.000 0.239 49 D C -0.864 175.509 176.300 0.122 0.000 1.064 49 D CA -0.007 54.049 54.000 0.093 0.000 0.829 49 D CB 1.853 42.691 40.800 0.062 0.000 1.129 49 D HN 0.630 nan 8.370 nan 0.000 0.506 50 V N 2.849 122.908 119.914 0.241 0.000 3.040 50 V HA 0.526 4.646 4.120 0.000 0.000 0.312 50 V C -0.353 175.950 176.094 0.350 0.000 1.115 50 V CA -0.892 61.596 62.300 0.314 0.000 0.998 50 V CB 2.427 34.520 31.823 0.450 0.000 1.042 50 V HN 0.335 nan 8.190 nan 0.000 0.433 51 V N 3.948 124.045 119.914 0.305 0.000 2.444 51 V HA 0.643 4.763 4.120 0.000 0.000 0.294 51 V C -0.823 175.411 176.094 0.233 0.000 1.022 51 V CA -0.435 61.958 62.300 0.155 0.000 0.850 51 V CB 1.112 32.977 31.823 0.069 0.000 0.992 51 V HN 0.764 nan 8.190 nan 0.000 0.426 52 F N 1.836 121.814 119.950 0.047 0.000 2.588 52 F HA 0.823 5.350 4.527 0.000 0.000 0.314 52 F C -1.281 174.557 175.800 0.063 0.000 1.069 52 F CA -1.655 56.275 58.000 -0.116 0.000 0.931 52 F CB 1.217 39.987 39.000 -0.385 0.000 1.260 52 F HN 0.303 nan 8.300 nan 0.000 0.465 53 W N 2.433 123.741 121.300 0.013 0.000 2.335 53 W HA 0.400 5.060 4.660 0.000 0.000 0.306 53 W C -0.165 176.380 176.519 0.044 0.000 1.216 53 W CA -0.931 56.385 57.345 -0.048 0.000 1.237 53 W CB 0.926 30.358 29.460 -0.048 0.000 1.243 53 W HN 0.691 nan 8.180 nan 0.000 0.493 54 Q N 3.182 123.115 119.800 0.221 0.000 2.503 54 Q HA 0.095 4.435 4.340 0.000 0.000 0.227 54 Q C -0.008 176.046 176.000 0.091 0.000 1.109 54 Q CA -0.234 55.697 55.803 0.213 0.000 0.922 54 Q CB 0.576 29.465 28.738 0.253 0.000 1.249 54 Q HN 0.490 nan 8.270 nan 0.000 0.530 55 Q N 2.779 122.651 119.800 0.120 0.000 2.296 55 Q HA 0.158 4.498 4.340 0.000 0.000 0.263 55 Q C -1.189 174.886 176.000 0.124 0.000 1.026 55 Q CA 0.343 56.205 55.803 0.099 0.000 0.912 55 Q CB 0.709 29.522 28.738 0.126 0.000 1.198 55 Q HN 0.471 nan 8.270 nan 0.000 0.407 56 T N 3.226 117.873 114.554 0.155 0.000 2.848 56 T HA 0.453 4.803 4.350 0.000 0.000 0.285 56 T C -0.805 174.103 174.700 0.348 0.000 0.995 56 T CA -0.537 61.736 62.100 0.288 0.000 0.970 56 T CB 1.890 70.988 68.868 0.383 0.000 0.976 56 T HN 0.435 nan 8.240 nan 0.000 0.441 57 T N 3.231 118.020 114.554 0.391 0.000 2.916 57 T HA 0.747 5.097 4.350 0.000 0.000 0.298 57 T C -1.748 173.223 174.700 0.451 0.000 1.031 57 T CA -0.707 61.536 62.100 0.237 0.000 0.993 57 T CB 0.908 69.850 68.868 0.123 0.000 1.045 57 T HN 0.775 nan 8.240 nan 0.000 0.454 58 W N 1.439 122.807 121.300 0.114 0.000 2.926 58 W HA 0.714 5.374 4.660 0.000 0.000 0.361 58 W C -1.478 175.104 176.519 0.106 0.000 1.195 58 W CA -0.958 56.463 57.345 0.127 0.000 1.177 58 W CB 0.418 30.003 29.460 0.209 0.000 1.453 58 W HN 0.602 nan 8.180 nan 0.000 0.571 59 S N 1.302 117.179 115.700 0.294 0.000 2.472 59 S HA 0.516 4.986 4.470 0.000 0.000 0.303 59 S C -1.634 173.111 174.600 0.241 0.000 1.099 59 S CA -0.367 57.906 58.200 0.123 0.000 1.077 59 S CB 1.336 64.584 63.200 0.079 0.000 1.031 59 S HN 0.570 nan 8.310 nan 0.000 0.487 60 D N 2.649 123.133 120.400 0.139 0.000 2.358 60 D HA 0.327 4.967 4.640 0.000 0.000 0.253 60 D C 0.734 177.075 176.300 0.068 0.000 1.288 60 D CA -0.495 53.600 54.000 0.158 0.000 0.950 60 D CB 0.862 41.834 40.800 0.286 0.000 1.197 60 D HN 0.576 nan 8.370 nan 0.000 0.550 61 R N 1.135 121.655 120.500 0.034 0.000 2.307 61 R HA -0.008 4.332 4.340 0.000 0.000 0.199 61 R C 1.555 177.868 176.300 0.021 0.000 1.000 61 R CA 0.716 56.823 56.100 0.011 0.000 1.023 61 R CB -0.457 29.840 30.300 -0.005 0.000 0.908 61 R HN 0.456 nan 8.270 nan 0.000 0.473 62 T N -1.513 113.060 114.554 0.031 0.000 3.072 62 T HA 0.038 4.388 4.350 0.000 0.000 0.266 62 T C 1.881 176.616 174.700 0.059 0.000 1.127 62 T CA 0.554 62.674 62.100 0.033 0.000 1.107 62 T CB -0.119 68.762 68.868 0.022 0.000 0.910 62 T HN 0.146 nan 8.240 nan 0.000 0.513 63 L N 0.523 121.797 121.223 0.086 0.000 2.446 63 L HA 0.399 4.739 4.340 0.000 0.000 0.219 63 L C 1.815 178.820 176.870 0.225 0.000 1.116 63 L CA -0.219 54.705 54.840 0.140 0.000 0.844 63 L CB -0.640 41.508 42.059 0.149 0.000 0.970 63 L HN 0.292 nan 8.230 nan 0.000 0.457 64 A N 0.730 123.615 122.820 0.109 0.000 2.483 64 A HA 0.206 4.526 4.320 0.000 0.000 0.238 64 A C -0.762 176.925 177.584 0.171 0.000 1.070 64 A CA 0.063 52.113 52.037 0.023 0.000 0.770 64 A CB -0.197 18.769 19.000 -0.056 0.000 1.008 64 A HN 0.415 nan 8.150 nan 0.000 0.497 65 W N 1.483 122.758 121.300 -0.043 0.000 3.083 65 W HA 0.557 5.217 4.660 0.000 0.000 0.333 65 W C -0.711 175.842 176.519 0.056 0.000 1.217 65 W CA -1.174 56.144 57.345 -0.045 0.000 1.170 65 W CB 0.912 30.262 29.460 -0.184 0.000 1.437 65 W HN 0.537 nan 8.180 nan 0.000 0.557 66 N N 1.518 120.424 118.700 0.342 0.000 2.431 66 N HA 0.106 4.846 4.740 0.000 0.000 0.265 66 N C 0.099 175.829 175.510 0.366 0.000 1.184 66 N CA 0.669 53.873 53.050 0.257 0.000 0.943 66 N CB 1.019 39.675 38.487 0.281 0.000 1.080 66 N HN 0.577 nan 8.380 nan 0.000 0.477 67 S N 0.742 116.504 115.700 0.104 0.000 2.711 67 S HA 0.044 4.514 4.470 0.000 0.000 0.247 67 S C 1.413 176.036 174.600 0.038 0.000 1.079 67 S CA -0.164 58.133 58.200 0.162 0.000 1.050 67 S CB -0.404 62.840 63.200 0.073 0.000 0.885 67 S HN 0.465 nan 8.310 nan 0.000 0.498 68 S N 1.401 117.069 115.700 -0.053 0.000 2.374 68 S HA -0.175 4.295 4.470 0.000 0.000 0.227 68 S C 0.780 175.158 174.600 -0.371 0.000 1.037 68 S CA 0.995 59.042 58.200 -0.255 0.000 1.024 68 S CB -0.682 62.295 63.200 -0.372 0.000 0.861 68 S HN 0.735 nan 8.310 nan 0.000 0.456 69 H N 0.534 119.637 119.070 0.054 0.000 2.674 69 H HA 0.648 5.204 4.556 0.000 0.000 0.235 69 H C -0.678 174.692 175.328 0.069 0.000 1.330 69 H CA -0.458 55.612 56.048 0.037 0.000 1.052 69 H CB 0.283 30.041 29.762 -0.008 0.000 1.954 69 H HN 0.266 nan 8.280 nan 0.000 0.566 70 S N 0.746 116.585 115.700 0.231 0.000 2.607 70 S HA 0.426 4.896 4.470 0.000 0.000 0.273 70 S C -2.678 172.088 174.600 0.277 0.000 1.148 70 S CA -1.214 57.152 58.200 0.276 0.000 0.833 70 S CB 2.514 65.984 63.200 0.450 0.000 1.130 70 S HN 0.016 nan 8.310 nan 0.000 0.470 71 P HA 0.085 nan 4.420 nan 0.000 0.264 71 P C -0.053 177.494 177.300 0.412 0.000 1.183 71 P CA 0.241 63.490 63.100 0.248 0.000 0.763 71 P CB 0.296 32.106 31.700 0.183 0.000 0.807 72 D N 1.664 122.232 120.400 0.281 0.000 2.369 72 D HA -0.006 4.634 4.640 0.000 0.000 0.211 72 D C -0.088 176.340 176.300 0.214 0.000 1.077 72 D CA 0.437 54.557 54.000 0.201 0.000 0.842 72 D CB 0.470 41.282 40.800 0.021 0.000 0.947 72 D HN 0.414 nan 8.370 nan 0.000 0.509 73 Q N 0.112 120.101 119.800 0.314 0.000 2.345 73 Q HA 0.515 4.855 4.340 0.000 0.000 0.275 73 Q C -1.155 174.991 176.000 0.244 0.000 1.063 73 Q CA -1.016 54.948 55.803 0.268 0.000 0.819 73 Q CB 3.345 32.151 28.738 0.114 0.000 1.356 73 Q HN 0.099 nan 8.270 nan 0.000 0.418 74 V N -1.734 118.309 119.914 0.215 0.000 3.078 74 V HA 0.729 4.849 4.120 0.000 0.000 0.311 74 V C -0.548 175.575 176.094 0.048 0.000 1.138 74 V CA -0.792 61.554 62.300 0.077 0.000 1.007 74 V CB 2.168 33.973 31.823 -0.029 0.000 1.045 74 V HN 0.667 nan 8.190 nan 0.000 0.432 75 S N 1.460 117.169 115.700 0.015 0.000 2.499 75 S HA 0.780 5.250 4.470 0.000 0.000 0.279 75 S C -0.395 174.200 174.600 -0.008 0.000 1.219 75 S CA -0.471 57.732 58.200 0.005 0.000 1.062 75 S CB 1.278 64.477 63.200 -0.001 0.000 0.978 75 S HN 0.823 nan 8.310 nan 0.000 0.489 76 V N 5.247 125.156 119.914 -0.008 0.000 2.638 76 V HA 0.396 4.516 4.120 0.000 0.000 0.306 76 V C -2.513 173.563 176.094 -0.030 0.000 1.052 76 V CA -2.349 59.940 62.300 -0.020 0.000 0.885 76 V CB 1.744 33.560 31.823 -0.011 0.000 0.999 76 V HN 0.593 nan 8.190 nan 0.000 0.424 77 P HA 0.149 nan 4.420 nan 0.000 0.265 77 P C 1.183 178.436 177.300 -0.078 0.000 1.193 77 P CA 0.033 63.104 63.100 -0.049 0.000 0.765 77 P CB 0.445 32.123 31.700 -0.037 0.000 0.823 78 I N 0.954 121.438 120.570 -0.144 0.000 2.700 78 I HA -0.208 3.962 4.170 0.000 0.000 0.261 78 I C 1.615 177.660 176.117 -0.120 0.000 1.219 78 I CA 1.686 62.864 61.300 -0.204 0.000 1.463 78 I CB -0.832 36.899 38.000 -0.448 0.000 1.092 78 I HN 0.227 nan 8.210 nan 0.000 0.452 79 S N 0.430 116.078 115.700 -0.086 0.000 2.442 79 S HA -0.072 4.398 4.470 0.000 0.000 0.236 79 S C 1.773 176.356 174.600 -0.029 0.000 1.007 79 S CA 1.222 59.389 58.200 -0.054 0.000 0.965 79 S CB -0.623 62.551 63.200 -0.043 0.000 0.773 79 S HN 0.539 nan 8.310 nan 0.000 0.504 80 S N 0.792 116.477 115.700 -0.025 0.000 2.575 80 S HA 0.455 4.925 4.470 0.000 0.000 0.215 80 S C 0.190 174.807 174.600 0.028 0.000 0.966 80 S CA -0.259 57.938 58.200 -0.007 0.000 0.911 80 S CB -0.180 63.008 63.200 -0.019 0.000 0.780 80 S HN 0.428 nan 8.310 nan 0.000 0.514 81 L N -0.044 121.205 121.223 0.044 0.000 2.354 81 L HA 0.528 4.868 4.340 0.000 0.000 0.264 81 L C -0.726 176.246 176.870 0.170 0.000 1.008 81 L CA -1.012 53.908 54.840 0.133 0.000 0.819 81 L CB 1.439 43.589 42.059 0.152 0.000 1.339 81 L HN 0.324 nan 8.230 nan 0.000 0.420 82 W N 2.741 124.090 121.300 0.082 0.000 2.216 82 W HA 0.481 5.141 4.660 0.000 0.000 0.326 82 W C -1.090 175.439 176.519 0.016 0.000 1.319 82 W CA 0.072 57.434 57.345 0.028 0.000 1.213 82 W CB 0.768 30.232 29.460 0.007 0.000 1.171 82 W HN 0.082 nan 8.180 nan 0.000 0.557 83 V N 8.392 127.658 119.914 -1.079 0.000 2.760 83 V HA 0.337 4.457 4.120 0.000 0.000 0.309 83 V C -1.842 173.115 176.094 -1.896 0.000 1.077 83 V CA -2.121 59.434 62.300 -1.243 0.000 0.910 83 V CB 2.011 33.503 31.823 -0.552 0.000 1.008 83 V HN 0.469 nan 8.190 nan 0.000 0.424 84 P HA 0.113 nan 4.420 nan 0.000 0.266 84 P C -0.564 176.437 177.300 -0.497 0.000 1.195 84 P CA -0.031 62.394 63.100 -1.126 0.000 0.768 84 P CB 0.371 31.682 31.700 -0.649 0.000 0.838 85 D N 3.315 123.608 120.400 -0.178 0.000 2.994 85 D HA 0.073 4.713 4.640 0.000 0.000 0.240 85 D C 0.015 176.352 176.300 0.062 0.000 1.195 85 D CA -0.100 53.879 54.000 -0.035 0.000 0.957 85 D CB -0.642 40.215 40.800 0.095 0.000 1.105 85 D HN 0.251 nan 8.370 nan 0.000 0.477 86 L N 0.463 121.701 121.223 0.025 0.000 2.426 86 L HA 0.494 4.834 4.340 0.000 0.000 0.271 86 L C 0.558 177.488 176.870 0.101 0.000 1.169 86 L CA -0.429 54.475 54.840 0.107 0.000 0.836 86 L CB 0.962 43.080 42.059 0.099 0.000 1.112 86 L HN 0.292 nan 8.230 nan 0.000 0.465 87 A N 2.367 125.285 122.820 0.163 0.000 2.515 87 A HA 0.804 5.124 4.320 0.000 0.000 0.298 87 A C -0.728 176.981 177.584 0.209 0.000 1.059 87 A CA -0.563 51.518 52.037 0.074 0.000 0.698 87 A CB 1.657 20.569 19.000 -0.147 0.000 1.289 87 A HN 0.726 nan 8.150 nan 0.000 0.404 88 A N 0.805 123.740 122.820 0.191 0.000 2.276 88 A HA 0.561 4.881 4.320 0.000 0.000 0.300 88 A C -0.028 177.744 177.584 0.313 0.000 1.235 88 A CA -0.309 51.928 52.037 0.333 0.000 0.867 88 A CB -0.280 19.015 19.000 0.492 0.000 1.137 88 A HN 0.831 nan 8.150 nan 0.000 0.527 89 Y N 1.923 122.340 120.300 0.194 0.000 2.373 89 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 89 Y C 1.998 177.999 175.900 0.169 0.000 1.129 89 Y CA 1.829 60.050 58.100 0.201 0.000 1.226 89 Y CB 0.046 38.637 38.460 0.218 0.000 1.000 89 Y HN 0.825 nan 8.280 nan 0.000 0.549 90 N N 0.046 118.961 118.700 0.358 0.000 2.235 90 N HA 0.193 4.933 4.740 0.000 0.000 0.209 90 N C 0.187 175.865 175.510 0.280 0.000 1.122 90 N CA 0.336 53.556 53.050 0.284 0.000 0.845 90 N CB -0.238 38.403 38.487 0.256 0.000 1.004 90 N HN 0.037 nan 8.380 nan 0.000 0.499 91 A N 1.316 124.263 122.820 0.211 0.000 2.498 91 A HA 0.357 4.677 4.320 0.000 0.000 0.239 91 A C 1.160 178.682 177.584 -0.104 0.000 1.068 91 A CA -0.388 51.588 52.037 -0.103 0.000 0.766 91 A CB -0.133 18.763 19.000 -0.174 0.000 1.003 91 A HN 0.518 nan 8.150 nan 0.000 0.497 92 I N -0.189 120.279 120.570 -0.170 0.000 4.147 92 I HA 0.290 4.460 4.170 0.000 0.000 0.329 92 I C 0.306 176.346 176.117 -0.128 0.000 1.424 92 I CA 0.181 61.419 61.300 -0.104 0.000 1.127 92 I CB -0.076 37.894 38.000 -0.050 0.000 1.128 92 I HN 0.450 nan 8.210 nan 0.000 0.417 93 S N 0.950 116.538 115.700 -0.186 0.000 2.595 93 S HA 0.563 5.033 4.470 0.000 0.000 0.281 93 S C -0.540 173.960 174.600 -0.166 0.000 1.117 93 S CA -0.914 57.194 58.200 -0.154 0.000 0.873 93 S CB 1.829 64.943 63.200 -0.142 0.000 1.108 93 S HN 0.362 nan 8.310 nan 0.000 0.477 94 K N 0.620 120.941 120.400 -0.132 0.000 2.350 94 K HA 0.443 4.763 4.320 0.000 0.000 0.279 94 K C -2.609 173.924 176.600 -0.112 0.000 1.027 94 K CA -1.359 54.853 56.287 -0.126 0.000 0.969 94 K CB -0.471 31.963 32.500 -0.110 0.000 0.954 94 K HN 0.348 nan 8.250 nan 0.000 0.474 95 P HA -0.067 nan 4.420 nan 0.000 0.263 95 P C -0.998 176.256 177.300 -0.076 0.000 1.195 95 P CA 0.235 63.291 63.100 -0.073 0.000 0.762 95 P CB 0.627 32.309 31.700 -0.031 0.000 0.799 96 E N 2.813 122.961 120.200 -0.087 0.000 2.081 96 E HA 0.246 4.596 4.350 0.000 0.000 0.281 96 E C -0.685 175.861 176.600 -0.090 0.000 0.986 96 E CA -0.772 55.582 56.400 -0.076 0.000 0.796 96 E CB 0.651 30.311 29.700 -0.066 0.000 1.085 96 E HN 0.159 nan 8.360 nan 0.000 0.398 97 V N 7.097 126.971 119.914 -0.067 0.000 2.427 97 V HA 0.025 4.145 4.120 0.000 0.000 0.268 97 V C 1.187 177.248 176.094 -0.055 0.000 1.046 97 V CA 0.100 62.361 62.300 -0.065 0.000 0.970 97 V CB 0.850 32.661 31.823 -0.021 0.000 1.001 97 V HN 0.794 nan 8.190 nan 0.000 0.476 98 L N 3.816 124.999 121.223 -0.067 0.000 2.529 98 L HA 0.139 4.479 4.340 0.000 0.000 0.223 98 L C 1.105 177.947 176.870 -0.046 0.000 1.113 98 L CA 0.337 55.150 54.840 -0.046 0.000 0.861 98 L CB -0.155 41.884 42.059 -0.033 0.000 1.012 98 L HN 0.821 nan 8.230 nan 0.000 0.461 99 T N -3.299 111.219 114.554 -0.061 0.000 2.942 99 T HA 0.544 4.894 4.350 0.000 0.000 0.289 99 T C -2.613 172.067 174.700 -0.033 0.000 1.044 99 T CA -2.116 59.943 62.100 -0.069 0.000 1.023 99 T CB 1.241 70.029 68.868 -0.132 0.000 1.123 99 T HN -0.273 nan 8.240 nan 0.000 0.512 100 P HA 0.150 nan 4.420 nan 0.000 0.264 100 P C -0.482 176.845 177.300 0.045 0.000 1.183 100 P CA -0.062 63.036 63.100 -0.003 0.000 0.763 100 P CB 0.143 31.833 31.700 -0.017 0.000 0.807 101 Q N 2.257 122.093 119.800 0.060 0.000 3.181 101 Q HA 0.257 4.597 4.340 0.000 0.000 0.293 101 Q C -0.468 175.567 176.000 0.058 0.000 1.406 101 Q CA -0.037 55.840 55.803 0.122 0.000 1.026 101 Q CB -0.245 28.530 28.738 0.061 0.000 1.630 101 Q HN 0.411 nan 8.270 nan 0.000 0.553 102 L N 0.416 121.708 121.223 0.115 0.000 2.346 102 L HA 0.793 5.133 4.340 0.000 0.000 0.276 102 L C -0.265 176.688 176.870 0.138 0.000 1.006 102 L CA -1.003 53.869 54.840 0.054 0.000 0.817 102 L CB 1.684 43.760 42.059 0.028 0.000 1.272 102 L HN 0.255 nan 8.230 nan 0.000 0.421 103 A N 2.412 125.263 122.820 0.051 0.000 2.311 103 A HA 0.806 5.126 4.320 0.000 0.000 0.334 103 A C -0.694 176.907 177.584 0.027 0.000 1.139 103 A CA -0.610 51.483 52.037 0.092 0.000 0.830 103 A CB 1.421 20.423 19.000 0.003 0.000 1.234 103 A HN 0.690 nan 8.150 nan 0.000 0.483 104 R N 0.466 120.969 120.500 0.005 0.000 2.294 104 R HA 0.561 4.901 4.340 0.000 0.000 0.319 104 R C -1.534 174.746 176.300 -0.034 0.000 0.984 104 R CA -0.044 56.051 56.100 -0.008 0.000 0.861 104 R CB 0.997 31.288 30.300 -0.015 0.000 1.104 104 R HN 0.428 nan 8.270 nan 0.000 0.451 105 V N 5.701 125.631 119.914 0.027 0.000 2.409 105 V HA 0.391 4.511 4.120 0.000 0.000 0.291 105 V C -0.337 175.828 176.094 0.120 0.000 1.020 105 V CA -0.876 61.456 62.300 0.052 0.000 0.848 105 V CB 1.806 33.709 31.823 0.133 0.000 0.990 105 V HN 0.518 nan 8.190 nan 0.000 0.430 106 V N 3.993 123.891 119.914 -0.028 0.000 2.644 106 V HA 0.197 4.317 4.120 0.000 0.000 0.295 106 V C 1.572 177.384 176.094 -0.470 0.000 1.053 106 V CA 0.416 62.631 62.300 -0.143 0.000 0.987 106 V CB 1.731 33.468 31.823 -0.144 0.000 1.006 106 V HN 1.071 nan 8.190 nan 0.000 0.472 107 S N 1.595 116.742 115.700 -0.922 0.000 2.465 107 S HA -0.194 4.276 4.470 0.000 0.000 0.241 107 S C 1.160 175.252 174.600 -0.848 0.000 1.000 107 S CA 1.384 58.536 58.200 -1.747 0.000 0.964 107 S CB -0.494 61.712 63.200 -1.657 0.000 0.763 107 S HN 0.973 nan 8.310 nan 0.000 0.512 108 D N 0.120 120.240 120.400 -0.468 0.000 2.340 108 D HA 0.245 4.885 4.640 0.000 0.000 0.220 108 D C 1.407 177.596 176.300 -0.184 0.000 1.039 108 D CA 0.638 54.476 54.000 -0.270 0.000 0.866 108 D CB -0.629 40.059 40.800 -0.186 0.000 0.913 108 D HN 0.628 nan 8.370 nan 0.000 0.523 109 G N -0.210 108.475 108.800 -0.193 0.000 2.159 109 G HA2 -0.229 3.731 3.960 0.000 0.000 0.227 109 G HA3 -0.229 3.731 3.960 0.000 0.000 0.227 109 G C -0.159 174.675 174.900 -0.108 0.000 0.986 109 G CA -0.293 44.751 45.100 -0.093 0.000 0.651 109 G HN 0.278 nan 8.290 nan 0.000 0.523 110 E N 0.301 120.415 120.200 -0.143 0.000 2.360 110 E HA 0.485 4.835 4.350 0.000 0.000 0.269 110 E C 0.274 176.721 176.600 -0.255 0.000 1.022 110 E CA -0.059 56.236 56.400 -0.174 0.000 0.887 110 E CB 1.894 31.516 29.700 -0.131 0.000 0.990 110 E HN 0.311 nan 8.360 nan 0.000 0.426 111 V N 3.840 123.475 119.914 -0.467 0.000 2.604 111 V HA 0.359 4.479 4.120 0.000 0.000 0.305 111 V C -0.479 175.265 176.094 -0.583 0.000 1.043 111 V CA -1.011 60.907 62.300 -0.637 0.000 0.888 111 V CB 1.813 32.915 31.823 -1.201 0.000 0.995 111 V HN 0.435 nan 8.190 nan 0.000 0.429 112 L N 4.930 125.959 121.223 -0.322 0.000 2.349 112 L HA 0.662 5.002 4.340 0.000 0.000 0.278 112 L C -1.532 175.333 176.870 -0.008 0.000 0.996 112 L CA -0.353 54.397 54.840 -0.151 0.000 0.825 112 L CB 1.442 43.458 42.059 -0.072 0.000 1.243 112 L HN 0.667 nan 8.230 nan 0.000 0.412 113 Y N 6.096 126.360 120.300 -0.059 0.000 2.326 113 Y HA 0.637 5.187 4.550 0.000 0.000 0.329 113 Y C -0.992 174.945 175.900 0.062 0.000 0.973 113 Y CA -1.279 56.847 58.100 0.044 0.000 1.162 113 Y CB 1.802 40.388 38.460 0.211 0.000 1.147 113 Y HN 0.738 nan 8.280 nan 0.000 0.456 114 M N 10.434 129.803 119.600 -0.386 0.000 2.353 114 M HA 0.396 4.876 4.480 0.000 0.000 0.218 114 M C -2.940 173.074 176.300 -0.478 0.000 1.044 114 M CA -1.668 53.421 55.300 -0.352 0.000 0.615 114 M CB 0.786 33.272 32.600 -0.190 0.000 1.531 114 M HN 0.346 nan 8.290 nan 0.000 0.378 115 P HA 0.174 nan 4.420 nan 0.000 0.278 115 P C -0.707 176.437 177.300 -0.261 0.000 1.238 115 P CA -0.136 62.694 63.100 -0.449 0.000 0.794 115 P CB 1.493 32.904 31.700 -0.480 0.000 0.955 116 S N 2.132 117.711 115.700 -0.200 0.000 2.489 116 S HA 0.441 4.911 4.470 0.000 0.000 0.277 116 S C -0.149 174.344 174.600 -0.177 0.000 1.230 116 S CA -0.615 57.561 58.200 -0.039 0.000 1.053 116 S CB -0.680 62.562 63.200 0.071 0.000 0.955 116 S HN 0.258 nan 8.310 nan 0.000 0.488 117 I N 4.802 125.139 120.570 -0.389 0.000 2.436 117 I HA 0.443 4.613 4.170 0.000 0.000 0.289 117 I C 0.129 175.936 176.117 -0.515 0.000 1.010 117 I CA -0.699 60.283 61.300 -0.531 0.000 1.098 117 I CB 1.896 39.421 38.000 -0.792 0.000 1.266 117 I HN 0.513 nan 8.210 nan 0.000 0.434 118 R N 6.047 126.405 120.500 -0.238 0.000 2.294 118 R HA 0.549 4.889 4.340 0.000 0.000 0.319 118 R C -1.022 175.238 176.300 -0.068 0.000 0.984 118 R CA -0.248 55.789 56.100 -0.105 0.000 0.861 118 R CB 1.385 31.656 30.300 -0.047 0.000 1.104 118 R HN 0.710 nan 8.270 nan 0.000 0.451 119 Q N 2.939 122.760 119.800 0.034 0.000 2.522 119 Q HA 0.364 4.704 4.340 0.000 0.000 0.285 119 Q C -1.507 174.354 176.000 -0.232 0.000 0.982 119 Q CA -0.880 54.855 55.803 -0.114 0.000 0.805 119 Q CB 2.109 30.774 28.738 -0.121 0.000 1.457 119 Q HN 0.570 nan 8.270 nan 0.000 0.394 120 R N 1.333 121.564 120.500 -0.447 0.000 2.514 120 R HA 0.619 4.959 4.340 0.000 0.000 0.301 120 R C -1.314 174.635 176.300 -0.586 0.000 0.962 120 R CA -0.307 55.593 56.100 -0.332 0.000 0.882 120 R CB 1.225 31.443 30.300 -0.137 0.000 1.143 120 R HN 0.339 nan 8.270 nan 0.000 0.452 121 F N -0.247 119.733 119.950 0.049 0.000 2.576 121 F HA 0.333 4.860 4.527 0.000 0.000 0.313 121 F C 0.359 176.180 175.800 0.036 0.000 1.078 121 F CA -0.903 57.123 58.000 0.044 0.000 0.921 121 F CB 2.285 41.308 39.000 0.039 0.000 1.232 121 F HN 0.293 nan 8.300 nan 0.000 0.459 122 S N 2.578 118.416 115.700 0.230 0.000 2.438 122 S HA 0.768 5.238 4.470 0.000 0.000 0.293 122 S C -0.591 174.101 174.600 0.153 0.000 1.141 122 S CA -0.271 58.018 58.200 0.149 0.000 1.080 122 S CB -0.137 63.129 63.200 0.111 0.000 0.978 122 S HN 0.939 nan 8.310 nan 0.000 0.479 123 c N 2.520 121.191 118.600 0.118 0.000 3.249 123 c HA 0.573 5.143 4.570 0.000 0.000 0.350 123 c C -0.878 173.254 174.090 0.070 0.000 1.431 123 c CA -0.990 55.390 56.329 0.086 0.000 1.209 123 c CB 0.441 42.994 42.510 0.071 0.000 1.546 123 c HN 0.658 nan 8.230 nan 0.000 0.450 124 D N 0.827 121.257 120.400 0.049 0.000 2.348 124 D HA 0.336 4.976 4.640 0.000 0.000 0.259 124 D C 0.870 177.190 176.300 0.035 0.000 1.296 124 D CA 0.225 54.245 54.000 0.032 0.000 0.931 124 D CB 0.988 41.795 40.800 0.011 0.000 1.067 124 D HN 0.466 nan 8.370 nan 0.000 0.503 125 V N 2.717 122.653 119.914 0.037 0.000 3.649 125 V HA -0.028 4.092 4.120 0.000 0.000 0.275 125 V C 1.069 177.141 176.094 -0.037 0.000 1.281 125 V CA 0.286 62.602 62.300 0.026 0.000 1.143 125 V CB -0.646 31.220 31.823 0.072 0.000 0.892 125 V HN 0.611 nan 8.190 nan 0.000 0.441 126 S N 1.116 116.797 115.700 -0.030 0.000 2.558 126 S HA 0.382 4.852 4.470 0.000 0.000 0.288 126 S C 1.359 175.910 174.600 -0.082 0.000 1.318 126 S CA 0.471 58.646 58.200 -0.041 0.000 1.056 126 S CB 0.790 63.975 63.200 -0.025 0.000 0.853 126 S HN 1.305 nan 8.310 nan 0.000 0.505 127 G N 1.091 109.846 108.800 -0.076 0.000 2.179 127 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 127 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 127 G C 0.637 175.451 174.900 -0.144 0.000 0.977 127 G CA 0.249 45.292 45.100 -0.095 0.000 0.641 127 G HN 1.437 nan 8.290 nan 0.000 0.533 128 V N 0.414 120.223 119.914 -0.174 0.000 2.469 128 V HA -0.033 4.087 4.120 0.000 0.000 0.251 128 V C 1.523 177.550 176.094 -0.112 0.000 1.064 128 V CA 2.793 64.941 62.300 -0.253 0.000 1.066 128 V CB -0.015 31.677 31.823 -0.219 0.000 0.667 128 V HN 0.400 nan 8.190 nan 0.000 0.461 129 D N 0.541 120.911 120.400 -0.049 0.000 3.071 129 D HA 0.232 4.872 4.640 0.000 0.000 0.259 129 D C 0.202 176.481 176.300 -0.035 0.000 1.331 129 D CA 0.501 54.488 54.000 -0.022 0.000 0.861 129 D CB -0.149 40.653 40.800 0.002 0.000 1.059 129 D HN 0.733 nan 8.370 nan 0.000 0.486 130 T N -3.710 110.811 114.554 -0.056 0.000 2.865 130 T HA 0.316 4.666 4.350 0.000 0.000 0.294 130 T C 1.109 175.777 174.700 -0.054 0.000 1.119 130 T CA -0.653 61.418 62.100 -0.050 0.000 1.007 130 T CB 2.009 70.844 68.868 -0.054 0.000 1.225 130 T HN -0.214 nan 8.240 nan 0.000 0.515 131 E N 0.859 121.034 120.200 -0.043 0.000 2.118 131 E HA -0.128 4.222 4.350 0.000 0.000 0.195 131 E C 2.111 178.681 176.600 -0.051 0.000 0.992 131 E CA 2.200 58.576 56.400 -0.040 0.000 0.804 131 E CB -0.354 29.328 29.700 -0.031 0.000 0.741 131 E HN 0.721 nan 8.360 nan 0.000 0.458 132 S N -1.218 114.447 115.700 -0.058 0.000 2.501 132 S HA 0.270 4.740 4.470 0.000 0.000 0.220 132 S C 1.151 175.694 174.600 -0.095 0.000 0.997 132 S CA 0.286 58.447 58.200 -0.065 0.000 0.919 132 S CB -0.260 62.907 63.200 -0.055 0.000 0.778 132 S HN 0.506 nan 8.310 nan 0.000 0.523 133 G N 1.062 109.789 108.800 -0.122 0.000 2.796 133 G HA2 0.225 4.185 3.960 0.000 0.000 0.226 133 G HA3 0.225 4.185 3.960 0.000 0.000 0.226 133 G C -0.134 174.617 174.900 -0.248 0.000 1.381 133 G CA -0.536 44.441 45.100 -0.205 0.000 0.867 133 G HN 1.357 nan 8.290 nan 0.000 0.552 134 A N -1.046 121.512 122.820 -0.436 0.000 2.294 134 A HA 0.910 5.230 4.320 0.000 0.000 0.330 134 A C 0.341 177.778 177.584 -0.246 0.000 1.133 134 A CA 0.579 52.393 52.037 -0.371 0.000 0.836 134 A CB 1.376 20.060 19.000 -0.527 0.000 1.190 134 A HN 1.643 nan 8.150 nan 0.000 0.492 135 T N 1.016 115.512 114.554 -0.097 0.000 2.892 135 T HA 0.338 4.688 4.350 0.000 0.000 0.311 135 T C -0.765 173.946 174.700 0.017 0.000 1.033 135 T CA -0.221 61.865 62.100 -0.022 0.000 0.991 135 T CB 0.432 69.274 68.868 -0.043 0.000 0.981 135 T HN 0.785 nan 8.240 nan 0.000 0.457 136 c N 4.867 123.508 118.600 0.068 0.000 2.285 136 c HA 0.640 5.210 4.570 0.000 0.000 0.335 136 c C 0.525 174.567 174.090 -0.079 0.000 1.267 136 c CA -0.716 55.622 56.329 0.014 0.000 1.762 136 c CB -0.635 41.884 42.510 0.015 0.000 2.365 136 c HN 0.922 nan 8.230 nan 0.000 0.527 137 R N 4.878 125.340 120.500 -0.064 0.000 2.255 137 R HA 0.695 5.035 4.340 0.000 0.000 0.326 137 R C -1.073 175.158 176.300 -0.116 0.000 0.986 137 R CA -0.328 55.727 56.100 -0.076 0.000 0.847 137 R CB 0.605 30.884 30.300 -0.034 0.000 1.111 137 R HN 0.801 nan 8.270 nan 0.000 0.452 138 I N 3.808 124.272 120.570 -0.176 0.000 2.378 138 I HA 0.277 4.447 4.170 0.000 0.000 0.291 138 I C -0.240 175.818 176.117 -0.098 0.000 0.992 138 I CA -0.453 60.702 61.300 -0.242 0.000 1.154 138 I CB 1.766 39.426 38.000 -0.567 0.000 1.315 138 I HN 0.387 nan 8.210 nan 0.000 0.448 139 K N 7.534 127.938 120.400 0.007 0.000 2.240 139 K HA 0.597 4.917 4.320 0.000 0.000 0.271 139 K C -1.256 175.430 176.600 0.145 0.000 1.018 139 K CA -0.448 55.861 56.287 0.037 0.000 0.874 139 K CB 0.879 33.383 32.500 0.007 0.000 1.098 139 K HN 0.506 nan 8.250 nan 0.000 0.458 140 I N 3.200 123.841 120.570 0.117 0.000 2.498 140 I HA 0.537 4.707 4.170 0.000 0.000 0.290 140 I C 0.248 176.501 176.117 0.227 0.000 1.032 140 I CA -0.655 60.771 61.300 0.210 0.000 1.073 140 I CB 1.548 39.626 38.000 0.130 0.000 1.251 140 I HN 0.881 nan 8.210 nan 0.000 0.426 141 G N 2.654 111.675 108.800 0.369 0.000 2.608 141 G HA2 0.339 4.299 3.960 0.000 0.000 0.291 141 G HA3 0.339 4.299 3.960 0.000 0.000 0.291 141 G C -1.357 173.776 174.900 0.389 0.000 1.425 141 G CA -0.501 44.812 45.100 0.355 0.000 0.787 141 G HN 0.469 nan 8.290 nan 0.000 0.484 142 S N -0.216 115.691 115.700 0.345 0.000 2.533 142 S HA 0.077 4.547 4.470 0.000 0.000 0.282 142 S C 1.073 175.885 174.600 0.353 0.000 1.304 142 S CA -0.247 58.154 58.200 0.335 0.000 1.063 142 S CB 0.163 63.578 63.200 0.357 0.000 0.881 142 S HN 0.563 nan 8.310 nan 0.000 0.493 143 W N 3.949 125.275 121.300 0.043 0.000 2.388 143 W HA -0.116 4.544 4.660 0.000 0.000 0.294 143 W C 1.589 178.030 176.519 -0.129 0.000 1.212 143 W CA 1.686 58.960 57.345 -0.119 0.000 1.271 143 W CB -0.217 29.141 29.460 -0.169 0.000 1.126 143 W HN 0.896 nan 8.180 nan 0.000 0.535 144 T N -4.070 110.493 114.554 0.015 0.000 3.058 144 T HA 0.178 4.528 4.350 0.000 0.000 0.278 144 T C -0.081 174.588 174.700 -0.053 0.000 0.974 144 T CA -0.183 61.845 62.100 -0.119 0.000 0.893 144 T CB -0.363 68.404 68.868 -0.168 0.000 1.138 144 T HN -0.082 nan 8.240 nan 0.000 0.529 145 H N 2.836 122.051 119.070 0.242 0.000 2.551 145 H HA 0.401 4.957 4.556 0.000 0.000 0.321 145 H C 0.131 175.490 175.328 0.052 0.000 1.028 145 H CA -0.636 55.449 56.048 0.063 0.000 1.215 145 H CB 1.035 30.828 29.762 0.052 0.000 1.414 145 H HN 0.611 nan 8.280 nan 0.000 0.480 146 H N -0.225 118.827 119.070 -0.030 0.000 2.408 146 H HA 0.080 4.636 4.556 0.000 0.000 0.352 146 H C 1.371 176.604 175.328 -0.159 0.000 1.607 146 H CA -0.164 55.575 56.048 -0.515 0.000 1.445 146 H CB 0.372 29.665 29.762 -0.782 0.000 1.664 146 H HN 0.425 nan 8.280 nan 0.000 0.605 147 S N -0.836 114.908 115.700 0.073 0.000 2.474 147 S HA -0.126 4.344 4.470 0.000 0.000 0.235 147 S C 1.541 176.203 174.600 0.104 0.000 0.997 147 S CA 0.770 59.014 58.200 0.074 0.000 0.949 147 S CB -0.341 62.874 63.200 0.025 0.000 0.766 147 S HN 0.647 nan 8.310 nan 0.000 0.517 148 R N 0.571 121.210 120.500 0.231 0.000 2.297 148 R HA 0.232 4.572 4.340 0.000 0.000 0.197 148 R C 1.679 178.013 176.300 0.057 0.000 0.943 148 R CA 0.908 57.096 56.100 0.146 0.000 1.038 148 R CB 0.028 30.443 30.300 0.191 0.000 0.957 148 R HN 0.618 nan 8.270 nan 0.000 0.484 149 E N -0.353 119.834 120.200 -0.021 0.000 2.367 149 E HA 0.233 4.583 4.350 0.000 0.000 0.204 149 E C 0.095 176.633 176.600 -0.103 0.000 0.840 149 E CA 0.297 56.627 56.400 -0.116 0.000 1.051 149 E CB 1.014 30.598 29.700 -0.193 0.000 1.051 149 E HN 0.049 nan 8.360 nan 0.000 0.509 150 I N 1.792 122.355 120.570 -0.012 0.000 2.534 150 I HA 0.171 4.341 4.170 0.000 0.000 0.288 150 I C -0.754 175.411 176.117 0.080 0.000 1.077 150 I CA -0.704 60.623 61.300 0.044 0.000 1.051 150 I CB 2.099 40.166 38.000 0.112 0.000 1.234 150 I HN -0.023 nan 8.210 nan 0.000 0.425 151 S N 5.822 121.568 115.700 0.077 0.000 2.509 151 S HA 0.791 5.261 4.470 0.000 0.000 0.297 151 S C -0.479 174.183 174.600 0.104 0.000 1.118 151 S CA -0.680 57.572 58.200 0.086 0.000 1.074 151 S CB 2.025 65.264 63.200 0.066 0.000 1.038 151 S HN 0.442 nan 8.310 nan 0.000 0.498 152 V N -0.677 119.299 119.914 0.105 0.000 2.540 152 V HA 0.804 4.924 4.120 0.000 0.000 0.302 152 V C -1.404 174.743 176.094 0.088 0.000 1.035 152 V CA -0.664 61.702 62.300 0.109 0.000 0.873 152 V CB 1.068 32.964 31.823 0.123 0.000 0.992 152 V HN 0.853 nan 8.190 nan 0.000 0.428 153 D N 4.468 124.920 120.400 0.088 0.000 2.601 153 D HA 0.654 5.294 4.640 0.000 0.000 0.230 153 D C -3.006 173.335 176.300 0.070 0.000 1.106 153 D CA -1.279 52.763 54.000 0.070 0.000 0.873 153 D CB 2.660 43.499 40.800 0.065 0.000 1.515 153 D HN 0.424 nan 8.370 nan 0.000 0.468 154 P HA 0.096 nan 4.420 nan 0.000 0.267 154 P C -0.314 177.020 177.300 0.057 0.000 1.200 154 P CA -0.076 63.054 63.100 0.051 0.000 0.772 154 P CB 0.429 32.151 31.700 0.037 0.000 0.855 155 T N 0.959 115.550 114.554 0.060 0.000 2.701 155 T HA 0.103 4.453 4.350 0.000 0.000 0.303 155 T C 1.450 176.179 174.700 0.047 0.000 1.030 155 T CA 0.119 62.255 62.100 0.060 0.000 1.010 155 T CB -0.030 68.880 68.868 0.069 0.000 1.007 155 T HN 0.431 nan 8.240 nan 0.000 0.532 156 T N -0.647 113.933 114.554 0.044 0.000 2.983 156 T HA 0.027 4.377 4.350 0.000 0.000 0.250 156 T C 0.953 175.672 174.700 0.032 0.000 1.037 156 T CA -0.037 62.084 62.100 0.035 0.000 1.142 156 T CB -0.220 68.667 68.868 0.032 0.000 0.876 156 T HN 0.776 nan 8.240 nan 0.000 0.455 157 E N 2.661 122.883 120.200 0.037 0.000 2.492 157 E HA -0.129 4.221 4.350 0.000 0.000 0.266 157 E C -0.552 176.062 176.600 0.024 0.000 1.047 157 E CA 0.273 56.693 56.400 0.034 0.000 0.968 157 E CB 0.279 30.006 29.700 0.045 0.000 0.960 157 E HN 0.363 nan 8.360 nan 0.000 0.452 158 N N 1.286 119.996 118.700 0.018 0.000 3.131 158 N HA 0.084 4.824 4.740 0.000 0.000 0.312 158 N C -1.289 174.220 175.510 -0.001 0.000 1.433 158 N CA -0.167 52.887 53.050 0.008 0.000 1.141 158 N CB 0.306 38.797 38.487 0.007 0.000 1.431 158 N HN 0.289 nan 8.380 nan 0.000 0.523 159 S N 0.504 116.199 115.700 -0.007 0.000 2.557 159 S HA 0.195 4.665 4.470 0.000 0.000 0.291 159 S C -0.780 173.796 174.600 -0.041 0.000 1.116 159 S CA -1.012 57.169 58.200 -0.032 0.000 0.992 159 S CB 2.033 65.202 63.200 -0.051 0.000 1.028 159 S HN 0.435 nan 8.310 nan 0.000 0.484 160 D N 0.062 120.432 120.400 -0.050 0.000 2.253 160 D HA 0.320 4.960 4.640 0.000 0.000 0.249 160 D C 0.230 176.488 176.300 -0.070 0.000 1.049 160 D CA -0.547 53.425 54.000 -0.048 0.000 0.929 160 D CB 0.811 41.588 40.800 -0.038 0.000 1.176 160 D HN 0.316 nan 8.370 nan 0.000 0.437 161 D N 0.196 120.564 120.400 -0.052 0.000 2.269 161 D HA -0.080 4.560 4.640 0.000 0.000 0.208 161 D C 1.537 177.814 176.300 -0.040 0.000 0.963 161 D CA 0.710 54.687 54.000 -0.038 0.000 0.864 161 D CB 0.150 40.976 40.800 0.043 0.000 0.936 161 D HN 0.323 nan 8.370 nan 0.000 0.505 162 S N 0.261 115.931 115.700 -0.051 0.000 2.488 162 S HA -0.199 4.271 4.470 0.000 0.000 0.246 162 S C 1.619 176.222 174.600 0.005 0.000 0.992 162 S CA 0.414 58.634 58.200 0.034 0.000 0.963 162 S CB -0.218 62.995 63.200 0.021 0.000 0.754 162 S HN 0.324 nan 8.310 nan 0.000 0.519 163 E N 0.122 120.238 120.200 -0.140 0.000 2.149 163 E HA -0.224 4.126 4.350 0.000 0.000 0.215 163 E C 0.716 177.086 176.600 -0.384 0.000 1.055 163 E CA 1.696 57.886 56.400 -0.351 0.000 0.870 163 E CB -0.162 29.164 29.700 -0.623 0.000 0.764 163 E HN 0.679 nan 8.360 nan 0.000 0.463 164 Y N -2.189 118.095 120.300 -0.028 0.000 2.481 164 Y HA 0.188 4.738 4.550 0.000 0.000 0.247 164 Y C 0.229 176.063 175.900 -0.110 0.000 1.151 164 Y CA -0.828 57.187 58.100 -0.142 0.000 1.238 164 Y CB -0.074 38.111 38.460 -0.459 0.000 1.179 164 Y HN -0.080 nan 8.280 nan 0.000 0.524 165 F N 1.223 121.148 119.950 -0.041 0.000 2.484 165 F HA 0.254 4.781 4.527 0.000 0.000 0.360 165 F C 1.044 176.832 175.800 -0.019 0.000 1.101 165 F CA -0.583 57.403 58.000 -0.024 0.000 1.251 165 F CB 0.705 39.703 39.000 -0.004 0.000 1.132 165 F HN -0.173 nan 8.300 nan 0.000 0.570 166 S N 4.724 120.034 115.700 -0.650 0.000 2.544 166 S HA -0.021 4.449 4.470 0.000 0.000 0.290 166 S C 1.119 175.510 174.600 -0.349 0.000 1.276 166 S CA -0.069 57.871 58.200 -0.433 0.000 1.075 166 S CB 0.361 63.336 63.200 -0.375 0.000 0.849 166 S HN 0.828 nan 8.310 nan 0.000 0.494 167 Q N 3.937 123.528 119.800 -0.348 0.000 2.436 167 Q HA -0.105 4.235 4.340 0.000 0.000 0.209 167 Q C 0.262 176.018 176.000 -0.406 0.000 0.965 167 Q CA 1.414 56.986 55.803 -0.385 0.000 0.910 167 Q CB -0.268 28.161 28.738 -0.515 0.000 0.980 167 Q HN 0.906 nan 8.270 nan 0.000 0.491 168 Y N 0.696 120.968 120.300 -0.048 0.000 2.478 168 Y HA 0.265 4.815 4.550 0.000 0.000 0.261 168 Y C 1.192 177.070 175.900 -0.037 0.000 1.127 168 Y CA -0.464 57.615 58.100 -0.035 0.000 1.288 168 Y CB 0.276 38.716 38.460 -0.034 0.000 1.084 168 Y HN 0.042 nan 8.280 nan 0.000 0.530 169 S N 0.709 116.427 115.700 0.031 0.000 2.559 169 S HA -0.028 4.442 4.470 0.000 0.000 0.282 169 S C 1.547 176.194 174.600 0.078 0.000 1.336 169 S CA -0.270 57.971 58.200 0.068 0.000 1.037 169 S CB 0.688 63.905 63.200 0.028 0.000 0.853 169 S HN 0.452 nan 8.310 nan 0.000 0.523 170 R N 1.084 121.574 120.500 -0.017 0.000 2.276 170 R HA 0.136 4.476 4.340 0.000 0.000 0.203 170 R C -0.498 175.538 176.300 -0.440 0.000 1.017 170 R CA 0.542 56.450 56.100 -0.320 0.000 1.010 170 R CB 0.052 29.969 30.300 -0.637 0.000 0.900 170 R HN 0.549 nan 8.270 nan 0.000 0.469 171 F N 0.090 120.181 119.950 0.235 0.000 2.575 171 F HA 0.298 4.825 4.527 0.000 0.000 0.330 171 F C 0.051 176.048 175.800 0.329 0.000 1.056 171 F CA -1.184 56.987 58.000 0.286 0.000 0.964 171 F CB 1.327 40.560 39.000 0.388 0.000 1.258 171 F HN -0.098 nan 8.300 nan 0.000 0.484 172 E N 0.725 121.146 120.200 0.369 0.000 2.317 172 E HA 0.634 4.984 4.350 0.000 0.000 0.270 172 E C -1.544 175.035 176.600 -0.036 0.000 0.885 172 E CA -0.810 55.685 56.400 0.157 0.000 0.760 172 E CB 2.624 32.388 29.700 0.106 0.000 1.227 172 E HN 0.515 nan 8.360 nan 0.000 0.434 173 I N 3.170 123.568 120.570 -0.286 0.000 2.331 173 I HA 0.105 4.275 4.170 0.000 0.000 0.292 173 I C 0.837 176.864 176.117 -0.150 0.000 0.998 173 I CA -0.466 60.650 61.300 -0.306 0.000 1.267 173 I CB 1.008 38.679 38.000 -0.548 0.000 1.386 173 I HN 0.587 nan 8.210 nan 0.000 0.476 174 L N 4.052 125.215 121.223 -0.099 0.000 2.253 174 L HA 0.254 4.594 4.340 0.000 0.000 0.205 174 L C 0.166 176.991 176.870 -0.075 0.000 1.078 174 L CA 0.762 55.559 54.840 -0.072 0.000 0.805 174 L CB 0.021 42.044 42.059 -0.059 0.000 0.963 174 L HN 0.600 nan 8.230 nan 0.000 0.459 175 D N -1.609 118.738 120.400 -0.088 0.000 2.706 175 D HA 0.351 4.991 4.640 0.000 0.000 0.227 175 D C -1.536 174.711 176.300 -0.087 0.000 1.233 175 D CA -0.133 53.822 54.000 -0.074 0.000 0.768 175 D CB 2.776 43.543 40.800 -0.055 0.000 1.490 175 D HN -0.341 nan 8.370 nan 0.000 0.458 176 V N 2.053 121.933 119.914 -0.058 0.000 2.483 176 V HA 0.707 4.827 4.120 0.000 0.000 0.297 176 V C 0.083 176.171 176.094 -0.009 0.000 1.027 176 V CA -0.557 61.725 62.300 -0.030 0.000 0.855 176 V CB 1.603 33.448 31.823 0.038 0.000 0.995 176 V HN 0.723 nan 8.190 nan 0.000 0.424 177 T N 1.927 116.475 114.554 -0.011 0.000 2.907 177 T HA 0.787 5.137 4.350 0.000 0.000 0.292 177 T C -1.018 173.682 174.700 0.000 0.000 1.043 177 T CA -0.920 61.177 62.100 -0.006 0.000 1.003 177 T CB 2.339 71.198 68.868 -0.014 0.000 1.084 177 T HN 0.616 nan 8.240 nan 0.000 0.483 178 Q N 1.176 120.978 119.800 0.004 0.000 2.413 178 Q HA 0.624 4.964 4.340 0.000 0.000 0.276 178 Q C -1.374 174.627 176.000 0.003 0.000 1.099 178 Q CA -1.139 54.667 55.803 0.005 0.000 0.814 178 Q CB 2.952 31.699 28.738 0.014 0.000 1.379 178 Q HN 0.723 nan 8.270 nan 0.000 0.436 179 K N 1.536 121.936 120.400 0.000 0.000 2.501 179 K HA 0.278 4.598 4.320 0.000 0.000 0.252 179 K C -1.419 175.183 176.600 0.003 0.000 0.934 179 K CA -0.482 55.805 56.287 -0.001 0.000 0.797 179 K CB 2.369 34.864 32.500 -0.008 0.000 1.270 179 K HN 0.745 nan 8.250 nan 0.000 0.431 180 K N 2.965 123.369 120.400 0.008 0.000 2.130 180 K HA 0.385 4.705 4.320 0.000 0.000 0.268 180 K C -0.732 175.872 176.600 0.006 0.000 0.983 180 K CA -0.565 55.730 56.287 0.014 0.000 0.893 180 K CB 1.132 33.647 32.500 0.025 0.000 1.066 180 K HN 0.433 nan 8.250 nan 0.000 0.450 181 N N 0.906 119.609 118.700 0.006 0.000 2.321 181 N HA 0.203 4.943 4.740 0.000 0.000 0.290 181 N C -1.603 173.913 175.510 0.010 0.000 1.212 181 N CA -0.830 52.217 53.050 -0.005 0.000 0.767 181 N CB 2.201 40.672 38.487 -0.027 0.000 1.494 181 N HN 0.581 nan 8.380 nan 0.000 0.479 182 S N 0.790 116.489 115.700 -0.002 0.000 2.774 182 S HA 0.493 4.963 4.470 0.000 0.000 0.297 182 S C -1.042 173.544 174.600 -0.023 0.000 1.143 182 S CA -0.514 57.693 58.200 0.012 0.000 1.090 182 S CB 0.187 63.391 63.200 0.007 0.000 1.019 182 S HN 0.256 nan 8.310 nan 0.000 0.482 183 V N 4.147 124.049 119.914 -0.020 0.000 2.513 183 V HA 0.580 4.700 4.120 0.000 0.000 0.299 183 V C 0.168 176.151 176.094 -0.185 0.000 1.035 183 V CA -0.654 61.536 62.300 -0.184 0.000 0.889 183 V CB 2.101 33.709 31.823 -0.359 0.000 0.988 183 V HN 0.775 nan 8.190 nan 0.000 0.440 184 T N 4.156 118.543 114.554 -0.278 0.000 2.771 184 T HA 0.606 4.956 4.350 0.000 0.000 0.281 184 T C -0.887 173.619 174.700 -0.323 0.000 0.982 184 T CA -0.097 61.919 62.100 -0.139 0.000 0.978 184 T CB 0.425 69.255 68.868 -0.063 0.000 0.930 184 T HN 0.420 nan 8.240 nan 0.000 0.447 185 Y N 0.843 121.197 120.300 0.089 0.000 2.419 185 Y HA 0.264 4.814 4.550 0.000 0.000 0.328 185 Y C 1.991 177.901 175.900 0.016 0.000 1.162 185 Y CA -0.712 57.401 58.100 0.022 0.000 1.174 185 Y CB 1.133 39.559 38.460 -0.057 0.000 1.228 185 Y HN 0.624 nan 8.280 nan 0.000 0.473 186 S N 0.172 115.958 115.700 0.144 0.000 2.407 186 S HA -0.282 4.188 4.470 0.000 0.000 0.235 186 S C 1.916 176.561 174.600 0.074 0.000 1.036 186 S CA 1.829 60.079 58.200 0.083 0.000 1.013 186 S CB -0.642 62.600 63.200 0.070 0.000 0.820 186 S HN 0.934 nan 8.310 nan 0.000 0.476 187 C N 0.028 119.378 119.300 0.083 0.000 2.467 187 C HA 0.325 4.785 4.460 0.000 0.000 0.279 187 C C 1.070 176.090 174.990 0.050 0.000 1.347 187 C CA -1.189 57.850 59.018 0.035 0.000 1.748 187 C CB -1.545 26.177 27.740 -0.030 0.000 1.977 187 C HN 0.557 nan 8.230 nan 0.000 0.501 188 C N 0.040 119.402 119.300 0.103 0.000 2.994 188 C HA 0.535 4.995 4.460 0.000 0.000 0.305 188 C C -1.210 173.857 174.990 0.128 0.000 1.251 188 C CA -0.746 58.350 59.018 0.130 0.000 1.478 188 C CB 1.191 29.052 27.740 0.202 0.000 1.922 188 C HN 0.248 nan 8.230 nan 0.000 0.472 189 P HA -0.036 nan 4.420 nan 0.000 0.221 189 P C 0.226 177.518 177.300 -0.013 0.000 1.150 189 P CA 1.392 64.502 63.100 0.018 0.000 0.800 189 P CB 0.404 32.094 31.700 -0.018 0.000 0.787 190 E N -0.024 120.157 120.200 -0.033 0.000 2.280 190 E HA 0.486 4.836 4.350 0.000 0.000 0.261 190 E C -0.117 176.412 176.600 -0.119 0.000 1.088 190 E CA -0.714 55.565 56.400 -0.202 0.000 0.915 190 E CB 1.207 30.586 29.700 -0.535 0.000 1.141 190 E HN -0.011 nan 8.360 nan 0.000 0.433 191 A N 1.429 124.143 122.820 -0.177 0.000 2.310 191 A HA 0.487 4.807 4.320 0.000 0.000 0.299 191 A C -1.293 176.194 177.584 -0.160 0.000 1.147 191 A CA -0.312 51.687 52.037 -0.064 0.000 0.818 191 A CB 0.186 19.159 19.000 -0.046 0.000 1.096 191 A HN 0.473 nan 8.150 nan 0.000 0.495 192 Y N 0.567 120.960 120.300 0.155 0.000 2.409 192 Y HA 0.397 4.947 4.550 0.000 0.000 0.343 192 Y C 0.434 176.430 175.900 0.159 0.000 0.973 192 Y CA -0.471 57.757 58.100 0.214 0.000 1.064 192 Y CB 1.766 40.421 38.460 0.324 0.000 1.207 192 Y HN 0.703 nan 8.280 nan 0.000 0.452 193 E N 2.234 122.592 120.200 0.263 0.000 2.266 193 E HA 0.343 4.693 4.350 0.000 0.000 0.277 193 E C -1.266 175.437 176.600 0.171 0.000 1.018 193 E CA -0.666 55.834 56.400 0.166 0.000 0.840 193 E CB 1.264 31.037 29.700 0.121 0.000 1.082 193 E HN 0.689 nan 8.360 nan 0.000 0.395 194 D N -0.747 119.711 120.400 0.097 0.000 2.581 194 D HA 0.416 5.056 4.640 0.000 0.000 0.232 194 D C -1.282 175.046 176.300 0.046 0.000 1.143 194 D CA -0.769 53.272 54.000 0.068 0.000 0.881 194 D CB 1.204 41.982 40.800 -0.037 0.000 1.500 194 D HN 0.102 nan 8.370 nan 0.000 0.458 195 V N 0.512 120.455 119.914 0.049 0.000 2.435 195 V HA 0.360 4.480 4.120 0.000 0.000 0.290 195 V C -0.248 175.849 176.094 0.005 0.000 1.030 195 V CA -0.697 61.620 62.300 0.028 0.000 0.881 195 V CB 1.349 33.196 31.823 0.039 0.000 0.983 195 V HN 0.545 nan 8.190 nan 0.000 0.445 196 E N 3.036 123.231 120.200 -0.009 0.000 2.109 196 E HA 0.455 4.805 4.350 0.000 0.000 0.278 196 E C -1.165 175.420 176.600 -0.025 0.000 0.954 196 E CA -0.398 55.988 56.400 -0.024 0.000 0.779 196 E CB 1.961 31.646 29.700 -0.026 0.000 1.093 196 E HN 0.472 nan 8.360 nan 0.000 0.401 197 V N 3.302 123.191 119.914 -0.041 0.000 2.333 197 V HA 0.156 4.276 4.120 0.000 0.000 0.274 197 V C -0.159 175.907 176.094 -0.046 0.000 1.028 197 V CA -0.560 61.724 62.300 -0.026 0.000 0.851 197 V CB 1.397 33.210 31.823 -0.017 0.000 1.000 197 V HN 0.586 nan 8.190 nan 0.000 0.456 198 S N 5.953 121.629 115.700 -0.040 0.000 2.399 198 S HA 0.448 4.918 4.470 0.000 0.000 0.301 198 S C -0.350 174.189 174.600 -0.102 0.000 1.093 198 S CA -0.322 57.839 58.200 -0.065 0.000 1.077 198 S CB 0.710 63.883 63.200 -0.046 0.000 0.980 198 S HN 0.573 nan 8.310 nan 0.000 0.494 199 L N 5.197 126.309 121.223 -0.185 0.000 2.259 199 L HA 0.363 4.703 4.340 0.000 0.000 0.288 199 L C 0.029 176.848 176.870 -0.085 0.000 1.051 199 L CA -0.008 54.642 54.840 -0.317 0.000 0.824 199 L CB 0.248 41.851 42.059 -0.761 0.000 1.206 199 L HN 0.593 nan 8.230 nan 0.000 0.429 200 N N 5.510 124.168 118.700 -0.070 0.000 2.420 200 N HA 0.393 5.133 4.740 0.000 0.000 0.249 200 N C -1.368 174.159 175.510 0.028 0.000 1.033 200 N CA -0.398 52.640 53.050 -0.019 0.000 0.944 200 N CB 0.528 38.979 38.487 -0.061 0.000 1.113 200 N HN 0.498 nan 8.380 nan 0.000 0.502 201 F N 2.050 121.885 119.950 -0.192 0.000 2.643 201 F HA 0.655 5.182 4.527 0.000 0.000 0.314 201 F C -1.050 174.718 175.800 -0.053 0.000 1.096 201 F CA -1.216 56.683 58.000 -0.169 0.000 0.953 201 F CB 1.121 39.965 39.000 -0.259 0.000 1.345 201 F HN 0.389 nan 8.300 nan 0.000 0.468 202 R N 1.063 121.540 120.500 -0.038 0.000 2.734 202 R HA 0.542 4.882 4.340 0.000 0.000 0.271 202 R C -1.762 174.663 176.300 0.209 0.000 1.021 202 R CA -1.203 54.866 56.100 -0.052 0.000 0.893 202 R CB 1.729 31.982 30.300 -0.078 0.000 1.244 202 R HN 0.754 nan 8.270 nan 0.000 0.464 203 K N 1.686 122.177 120.400 0.151 0.000 2.350 203 K HA 0.147 4.467 4.320 0.000 0.000 0.279 203 K C -0.343 176.256 176.600 -0.001 0.000 1.027 203 K CA -0.152 56.157 56.287 0.037 0.000 0.969 203 K CB 0.871 33.347 32.500 -0.041 0.000 0.954 203 K HN 0.341 nan 8.250 nan 0.000 0.474 204 K N 0.997 121.378 120.400 -0.032 0.000 2.355 204 K HA 0.033 4.353 4.320 0.000 0.000 0.270 204 K C 0.648 177.233 176.600 -0.025 0.000 1.003 204 K CA -0.259 56.021 56.287 -0.012 0.000 0.957 204 K CB 0.557 33.052 32.500 -0.008 0.000 0.939 204 K HN 0.733 nan 8.250 nan 0.000 0.482 205 G N 0.926 109.719 108.800 -0.012 0.000 2.636 205 G HA2 -0.057 3.903 3.960 0.000 0.000 0.246 205 G HA3 -0.057 3.903 3.960 0.000 0.000 0.246 205 G C 0.536 175.427 174.900 -0.015 0.000 1.216 205 G CA -0.503 44.588 45.100 -0.014 0.000 0.854 205 G HN 0.793 nan 8.290 nan 0.000 0.572 206 R N 0.234 120.726 120.500 -0.014 0.000 2.346 206 R HA 0.130 4.470 4.340 0.000 0.000 0.199 206 R C 1.259 177.555 176.300 -0.007 0.000 1.015 206 R CA 0.458 56.551 56.100 -0.013 0.000 1.058 206 R CB -0.263 30.030 30.300 -0.012 0.000 0.921 206 R HN 0.273 nan 8.270 nan 0.000 0.475 207 S N 0.000 115.698 115.700 -0.004 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.200 58.200 0.000 0.000 1.107 207 S CB 0.000 63.201 63.200 0.001 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517