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 2awi_1_L DATA FIRST_RESID 4 DATA SEQUENCE IGSVLKQIRQ ELNYHQIDLY SGIXSKSVYI KVEADSRPIS VEELSKFSER DATA SEQUENCE LGVNFFEILN RAGXNXXSVN ETGKEKLLIS KIFTNPDLFD KNFQRIEPKR DATA SEQUENCE LTSLQYFSIY LGYISIAHHY NIEVPTFNKT ITSDLKHLYD KRTTFFGIDC DATA SEQUENCE EIVSNLLNVL PYEEVSSIIK PXYPIVDSFG KDYDLTIQTV LKNALTISIX DATA SEQUENCE NRNLKEAQYY INQFEHLKTI KNISINGYYD LEINYLKQIY QFLTDKNIDS DATA SEQUENCE YLNAVNIINI FKIIGKEDIH RSLVEELTKI SAKEKFTPPK EVTMYYEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.129 176.117 0.021 0.000 1.063 4 I CA 0.000 61.306 61.300 0.010 0.000 1.566 4 I CB 0.000 38.008 38.000 0.013 0.000 1.214 5 G N 0.049 108.854 108.800 0.009 0.000 2.695 5 G HA2 0.120 4.079 3.960 -0.001 0.000 0.205 5 G HA3 0.120 4.079 3.960 -0.001 0.000 0.205 5 G C 1.295 176.177 174.900 -0.030 0.000 1.068 5 G CA 0.844 45.945 45.100 0.003 0.000 0.842 5 G HN 0.341 nan 8.290 nan 0.000 0.628 6 S N 0.765 116.449 115.700 -0.026 0.000 2.423 6 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 6 S C 2.173 176.763 174.600 -0.018 0.000 1.014 6 S CA 1.134 59.315 58.200 -0.031 0.000 0.965 6 S CB -0.205 62.981 63.200 -0.023 0.000 0.785 6 S HN 0.035 nan 8.310 nan 0.000 0.495 7 V N 2.115 122.026 119.914 -0.005 0.000 2.358 7 V HA -0.076 4.044 4.120 -0.001 0.000 0.246 7 V C 2.514 178.617 176.094 0.014 0.000 1.047 7 V CA 1.534 63.837 62.300 0.005 0.000 1.035 7 V CB -0.812 31.016 31.823 0.007 0.000 0.658 7 V HN 0.454 nan 8.190 nan 0.000 0.452 8 L N -0.173 121.061 121.223 0.018 0.000 2.042 8 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 8 L C 2.601 179.484 176.870 0.021 0.000 1.076 8 L CA 2.084 56.944 54.840 0.033 0.000 0.749 8 L CB -0.565 41.514 42.059 0.034 0.000 0.893 8 L HN 0.323 nan 8.230 nan 0.000 0.432 9 K N -0.502 119.886 120.400 -0.019 0.000 2.025 9 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 9 K C 2.285 178.886 176.600 0.002 0.000 1.049 9 K CA 1.178 57.450 56.287 -0.024 0.000 0.933 9 K CB -0.100 32.361 32.500 -0.065 0.000 0.714 9 K HN 0.158 nan 8.250 nan 0.000 0.438 10 Q N 1.264 121.063 119.800 -0.002 0.000 2.014 10 Q HA -0.216 4.123 4.340 -0.001 0.000 0.207 10 Q C 2.037 178.044 176.000 0.011 0.000 0.993 10 Q CA 2.070 57.874 55.803 0.001 0.000 0.850 10 Q CB -0.336 28.402 28.738 0.000 0.000 0.916 10 Q HN 0.458 nan 8.270 nan 0.000 0.417 11 I N 0.292 120.877 120.570 0.026 0.000 2.142 11 I HA -0.308 3.861 4.170 -0.001 0.000 0.240 11 I C 2.877 179.028 176.117 0.057 0.000 1.078 11 I CA 1.521 62.846 61.300 0.041 0.000 1.343 11 I CB -0.498 37.540 38.000 0.064 0.000 1.046 11 I HN 0.254 nan 8.210 nan 0.000 0.405 12 R N 1.092 121.646 120.500 0.090 0.000 2.112 12 R HA -0.255 4.085 4.340 -0.001 0.000 0.242 12 R C 2.271 178.606 176.300 0.059 0.000 1.137 12 R CA 2.020 58.207 56.100 0.144 0.000 0.944 12 R CB -0.225 30.159 30.300 0.139 0.000 0.857 12 R HN 0.467 nan 8.270 nan 0.000 0.435 13 Q N -0.531 119.280 119.800 0.017 0.000 2.230 13 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 13 Q C 1.883 177.849 176.000 -0.057 0.000 0.963 13 Q CA 1.296 57.085 55.803 -0.023 0.000 0.866 13 Q CB 0.036 28.768 28.738 -0.010 0.000 0.931 13 Q HN 0.359 nan 8.270 nan 0.000 0.452 14 E N 1.423 121.595 120.200 -0.047 0.000 2.106 14 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 14 E C 1.414 177.947 176.600 -0.112 0.000 0.984 14 E CA 0.953 57.316 56.400 -0.061 0.000 0.806 14 E CB -0.059 29.619 29.700 -0.036 0.000 0.750 14 E HN 0.303 nan 8.360 nan 0.000 0.458 15 L N 0.314 121.439 121.223 -0.164 0.000 2.611 15 L HA 0.258 4.597 4.340 -0.001 0.000 0.229 15 L C -0.070 176.509 176.870 -0.485 0.000 1.137 15 L CA 0.196 54.838 54.840 -0.331 0.000 0.901 15 L CB -0.764 41.044 42.059 -0.418 0.000 1.098 15 L HN 0.168 nan 8.230 nan 0.000 0.456 16 N N -0.909 117.609 118.700 -0.304 0.000 2.758 16 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 16 N C -0.915 174.400 175.510 -0.325 0.000 1.076 16 N CA 0.160 53.038 53.050 -0.287 0.000 0.696 16 N CB -0.975 37.366 38.487 -0.243 0.000 0.979 16 N HN 0.220 nan 8.380 nan 0.000 0.550 17 Y N 0.185 120.382 120.300 -0.172 0.000 2.387 17 Y HA 0.377 4.927 4.550 -0.001 0.000 0.330 17 Y C 1.074 176.856 175.900 -0.195 0.000 1.133 17 Y CA -0.576 57.428 58.100 -0.162 0.000 1.152 17 Y CB 0.717 39.137 38.460 -0.067 0.000 1.215 17 Y HN 0.101 nan 8.280 nan 0.000 0.466 18 H N 2.107 121.281 119.070 0.174 0.000 2.472 18 H HA 0.164 4.720 4.556 -0.001 0.000 0.335 18 H C 0.675 176.037 175.328 0.058 0.000 1.136 18 H CA -0.198 55.906 56.048 0.093 0.000 1.264 18 H CB 1.493 31.288 29.762 0.054 0.000 1.486 18 H HN 0.778 nan 8.280 nan 0.000 0.517 19 Q N 1.706 121.669 119.800 0.271 0.000 2.197 19 Q HA -0.179 4.160 4.340 -0.001 0.000 0.211 19 Q C 1.950 177.898 176.000 -0.086 0.000 0.993 19 Q CA 1.811 57.805 55.803 0.319 0.000 0.883 19 Q CB -0.066 28.973 28.738 0.502 0.000 0.916 19 Q HN 0.630 nan 8.270 nan 0.000 0.418 20 I N 1.234 121.700 120.570 -0.174 0.000 2.163 20 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 20 I C 1.501 177.280 176.117 -0.564 0.000 1.085 20 I CA 1.233 62.184 61.300 -0.582 0.000 1.347 20 I CB -0.557 37.328 38.000 -0.191 0.000 1.044 20 I HN 0.105 nan 8.210 nan 0.000 0.408 21 D N 0.805 121.045 120.400 -0.265 0.000 2.384 21 D HA -0.085 4.555 4.640 -0.001 0.000 0.222 21 D C 2.014 178.113 176.300 -0.335 0.000 0.976 21 D CA 0.908 54.755 54.000 -0.254 0.000 0.915 21 D CB 0.236 40.928 40.800 -0.179 0.000 0.896 21 D HN 0.303 nan 8.370 nan 0.000 0.523 22 L N -0.360 120.618 121.223 -0.409 0.000 2.379 22 L HA -0.033 4.306 4.340 -0.001 0.000 0.190 22 L C 2.403 179.083 176.870 -0.318 0.000 1.111 22 L CA 0.864 55.459 54.840 -0.407 0.000 0.820 22 L CB -1.258 40.447 42.059 -0.590 0.000 1.046 22 L HN 0.109 nan 8.230 nan 0.000 0.485 23 Y N 0.394 120.438 120.300 -0.426 0.000 2.337 23 Y HA 0.076 4.625 4.550 -0.001 0.000 0.293 23 Y C 1.702 177.573 175.900 -0.048 0.000 1.123 23 Y CA -0.050 57.934 58.100 -0.194 0.000 1.201 23 Y CB -1.244 37.051 38.460 -0.276 0.000 1.011 23 Y HN 0.174 nan 8.280 nan 0.000 0.545 24 S N 1.081 116.592 115.700 -0.315 0.000 2.642 24 S HA 0.210 4.679 4.470 -0.001 0.000 0.308 24 S C 1.404 175.998 174.600 -0.009 0.000 1.255 24 S CA 0.292 58.439 58.200 -0.089 0.000 1.057 24 S CB 0.169 63.235 63.200 -0.223 0.000 0.785 24 S HN 1.443 nan 8.310 nan 0.000 0.500 25 G N 2.630 111.455 108.800 0.041 0.000 2.189 25 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.267 25 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.267 25 G C 0.044 174.953 174.900 0.015 0.000 0.975 25 G CA 0.580 45.690 45.100 0.015 0.000 0.644 25 G HN 0.841 nan 8.290 nan 0.000 0.537 29 K N 1.197 121.096 120.400 -0.835 0.000 2.113 29 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 29 K C 2.095 178.520 176.600 -0.292 0.000 1.047 29 K CA 2.333 58.118 56.287 -0.837 0.000 0.928 29 K CB -0.561 31.686 32.500 -0.420 0.000 0.716 29 K HN 0.750 nan 8.250 nan 0.000 0.446 30 S N -0.126 115.466 115.700 -0.181 0.000 2.368 30 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 30 S C 2.045 176.612 174.600 -0.054 0.000 1.029 30 S CA 1.339 59.487 58.200 -0.087 0.000 0.988 30 S CB -0.563 62.602 63.200 -0.058 0.000 0.838 30 S HN 0.128 nan 8.310 nan 0.000 0.462 31 V N 0.810 120.700 119.914 -0.041 0.000 2.307 31 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 31 V C 2.240 178.383 176.094 0.083 0.000 1.045 31 V CA 1.959 64.274 62.300 0.024 0.000 1.024 31 V CB -1.143 30.710 31.823 0.049 0.000 0.651 31 V HN 0.606 nan 8.190 nan 0.000 0.449 32 Y N 0.475 120.731 120.300 -0.072 0.000 2.114 32 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 32 Y C 2.453 178.333 175.900 -0.033 0.000 1.165 32 Y CA 1.859 59.946 58.100 -0.021 0.000 1.148 32 Y CB -0.104 38.340 38.460 -0.027 0.000 0.972 32 Y HN 0.146 nan 8.280 nan 0.000 0.504 33 I N 0.415 120.911 120.570 -0.124 0.000 2.248 33 I HA -0.379 3.791 4.170 -0.001 0.000 0.248 33 I C 2.252 178.278 176.117 -0.152 0.000 1.107 33 I CA 1.669 62.859 61.300 -0.183 0.000 1.373 33 I CB -0.404 37.541 38.000 -0.091 0.000 1.055 33 I HN 0.268 nan 8.210 nan 0.000 0.418 34 K N 0.149 120.500 120.400 -0.081 0.000 2.148 34 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 34 K C 2.050 178.620 176.600 -0.049 0.000 1.050 34 K CA 1.020 57.278 56.287 -0.048 0.000 0.942 34 K CB -0.022 32.471 32.500 -0.012 0.000 0.724 34 K HN 0.174 nan 8.250 nan 0.000 0.446 35 V N 1.847 121.733 119.914 -0.047 0.000 2.244 35 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 35 V C 1.947 177.973 176.094 -0.114 0.000 1.042 35 V CA 1.742 64.035 62.300 -0.011 0.000 1.006 35 V CB -0.396 31.509 31.823 0.138 0.000 0.641 35 V HN 0.317 nan 8.190 nan 0.000 0.446 36 E N 0.318 120.330 120.200 -0.314 0.000 2.265 36 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 36 E C 2.037 178.541 176.600 -0.161 0.000 0.996 36 E CA 1.163 57.385 56.400 -0.298 0.000 0.832 36 E CB -0.196 29.219 29.700 -0.475 0.000 0.756 36 E HN 0.602 nan 8.360 nan 0.000 0.491 37 A N 0.965 123.706 122.820 -0.131 0.000 2.218 37 A HA -0.034 4.286 4.320 -0.001 0.000 0.209 37 A C 0.100 177.655 177.584 -0.048 0.000 1.168 37 A CA 0.245 52.235 52.037 -0.079 0.000 0.804 37 A CB 0.275 19.234 19.000 -0.069 0.000 0.834 37 A HN 0.072 nan 8.150 nan 0.000 0.482 38 D N -1.396 118.980 120.400 -0.040 0.000 2.947 38 D HA -0.119 4.521 4.640 -0.001 0.000 0.224 38 D C 0.953 177.249 176.300 -0.007 0.000 1.132 38 D CA 1.282 55.273 54.000 -0.015 0.000 0.801 38 D CB -1.530 39.262 40.800 -0.013 0.000 1.097 38 D HN 0.382 nan 8.370 nan 0.000 0.431 39 S N -1.059 114.635 115.700 -0.009 0.000 2.506 39 S HA 0.047 4.516 4.470 -0.001 0.000 0.230 39 S C 1.025 175.630 174.600 0.010 0.000 1.066 39 S CA -0.069 58.130 58.200 -0.003 0.000 0.940 39 S CB 1.128 64.322 63.200 -0.010 0.000 0.818 39 S HN 0.248 nan 8.310 nan 0.000 0.518 40 R N 3.106 123.617 120.500 0.018 0.000 2.255 40 R HA 0.284 4.624 4.340 -0.001 0.000 0.326 40 R C -2.995 173.336 176.300 0.053 0.000 0.986 40 R CA -1.977 54.145 56.100 0.036 0.000 0.847 40 R CB 0.783 31.111 30.300 0.046 0.000 1.111 40 R HN 0.108 nan 8.270 nan 0.000 0.452 41 P HA 0.035 nan 4.420 nan 0.000 0.271 41 P C -0.105 177.244 177.300 0.081 0.000 1.226 41 P CA 0.002 63.137 63.100 0.058 0.000 0.765 41 P CB 0.848 32.574 31.700 0.044 0.000 0.835 42 I N 2.510 123.142 120.570 0.104 0.000 2.532 42 I HA 0.153 4.322 4.170 -0.001 0.000 0.292 42 I C 0.628 176.806 176.117 0.102 0.000 1.014 42 I CA -0.355 61.026 61.300 0.136 0.000 1.340 42 I CB 1.335 39.457 38.000 0.203 0.000 1.422 42 I HN 0.445 nan 8.210 nan 0.000 0.528 43 S N 5.066 120.814 115.700 0.081 0.000 2.672 43 S HA 0.251 4.721 4.470 -0.001 0.000 0.276 43 S C 0.916 175.566 174.600 0.083 0.000 1.207 43 S CA -0.822 57.414 58.200 0.060 0.000 1.002 43 S CB 1.767 64.981 63.200 0.024 0.000 0.998 43 S HN 0.527 nan 8.310 nan 0.000 0.542 44 V N 1.211 121.181 119.914 0.094 0.000 2.490 44 V HA -0.130 3.990 4.120 -0.001 0.000 0.250 44 V C 2.696 178.834 176.094 0.073 0.000 1.061 44 V CA 2.258 64.652 62.300 0.156 0.000 1.064 44 V CB -1.214 30.689 31.823 0.133 0.000 0.670 44 V HN 1.044 nan 8.190 nan 0.000 0.461 45 E N 0.236 120.427 120.200 -0.014 0.000 2.107 45 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 45 E C 2.175 178.700 176.600 -0.126 0.000 0.982 45 E CA 1.196 57.547 56.400 -0.083 0.000 0.809 45 E CB -0.015 29.635 29.700 -0.083 0.000 0.756 45 E HN 0.714 nan 8.360 nan 0.000 0.459 46 E N 0.345 120.456 120.200 -0.148 0.000 2.077 46 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 46 E C 2.136 178.494 176.600 -0.402 0.000 0.989 46 E CA 0.867 57.040 56.400 -0.377 0.000 0.800 46 E CB -0.097 29.419 29.700 -0.307 0.000 0.746 46 E HN 0.203 nan 8.360 nan 0.000 0.452 47 L N 0.878 122.102 121.223 0.003 0.000 2.083 47 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 47 L C 2.347 179.423 176.870 0.344 0.000 1.083 47 L CA 1.739 56.734 54.840 0.258 0.000 0.752 47 L CB -0.642 41.634 42.059 0.363 0.000 0.899 47 L HN -0.019 nan 8.230 nan 0.000 0.433 48 S N -1.030 114.810 115.700 0.234 0.000 2.382 48 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 48 S C 2.050 176.647 174.600 -0.005 0.000 1.027 48 S CA 1.429 59.646 58.200 0.030 0.000 0.991 48 S CB -0.130 62.899 63.200 -0.284 0.000 0.823 48 S HN 0.549 nan 8.310 nan 0.000 0.469 49 K N -0.217 120.120 120.400 -0.105 0.000 2.001 49 K HA -0.001 4.318 4.320 -0.001 0.000 0.208 49 K C 1.790 178.385 176.600 -0.008 0.000 1.048 49 K CA 1.465 57.672 56.287 -0.133 0.000 0.932 49 K CB -0.376 31.960 32.500 -0.274 0.000 0.715 49 K HN 0.333 nan 8.250 nan 0.000 0.437 50 F N 1.456 121.420 119.950 0.024 0.000 2.161 50 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 50 F C 2.793 178.613 175.800 0.033 0.000 1.089 50 F CA 0.951 58.957 58.000 0.011 0.000 1.282 50 F CB -1.226 37.813 39.000 0.064 0.000 1.010 50 F HN 0.025 nan 8.300 nan 0.000 0.485 51 S N -0.347 115.517 115.700 0.273 0.000 2.359 51 S HA -0.289 4.181 4.470 -0.001 0.000 0.223 51 S C 2.199 176.874 174.600 0.125 0.000 1.039 51 S CA 1.793 60.117 58.200 0.207 0.000 1.042 51 S CB -0.454 62.919 63.200 0.289 0.000 0.915 51 S HN 0.551 nan 8.310 nan 0.000 0.439 52 E N -0.127 120.120 120.200 0.079 0.000 2.110 52 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 52 E C 2.217 178.825 176.600 0.014 0.000 0.988 52 E CA 0.761 57.179 56.400 0.031 0.000 0.804 52 E CB -0.014 29.682 29.700 -0.006 0.000 0.745 52 E HN 0.328 nan 8.360 nan 0.000 0.458 53 R N 0.092 120.594 120.500 0.003 0.000 2.115 53 R HA -0.044 4.295 4.340 -0.001 0.000 0.230 53 R C 2.358 178.564 176.300 -0.155 0.000 1.111 53 R CA 0.647 56.686 56.100 -0.102 0.000 0.976 53 R CB -0.409 29.825 30.300 -0.110 0.000 0.870 53 R HN 0.334 nan 8.270 nan 0.000 0.445 54 L N -0.552 120.679 121.223 0.013 0.000 2.418 54 L HA 0.128 4.468 4.340 -0.001 0.000 0.218 54 L C 1.219 178.218 176.870 0.215 0.000 1.125 54 L CA 0.669 55.614 54.840 0.174 0.000 0.835 54 L CB -0.213 41.951 42.059 0.175 0.000 0.953 54 L HN 0.370 nan 8.230 nan 0.000 0.454 55 G N 0.499 109.373 108.800 0.123 0.000 2.153 55 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.252 55 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.252 55 G C 0.090 175.046 174.900 0.093 0.000 0.994 55 G CA 0.213 45.376 45.100 0.104 0.000 0.698 55 G HN 0.150 nan 8.290 nan 0.000 0.521 56 V N 1.574 121.548 119.914 0.100 0.000 2.384 56 V HA 0.340 4.459 4.120 -0.001 0.000 0.287 56 V C 0.466 176.613 176.094 0.088 0.000 1.020 56 V CA -1.542 60.810 62.300 0.087 0.000 0.850 56 V CB 1.477 33.351 31.823 0.086 0.000 0.987 56 V HN 0.355 nan 8.190 nan 0.000 0.436 57 N N 3.374 122.121 118.700 0.079 0.000 2.217 57 N HA -0.128 4.611 4.740 -0.001 0.000 0.268 57 N C 0.863 176.439 175.510 0.111 0.000 1.290 57 N CA 0.393 53.494 53.050 0.085 0.000 0.831 57 N CB 0.464 39.004 38.487 0.089 0.000 1.057 57 N HN 0.745 nan 8.380 nan 0.000 0.481 58 F N 3.227 123.129 119.950 -0.081 0.000 2.043 58 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 58 F C 1.785 177.616 175.800 0.052 0.000 1.118 58 F CA 1.704 59.651 58.000 -0.087 0.000 1.202 58 F CB -0.371 38.460 39.000 -0.282 0.000 0.965 58 F HN 0.540 nan 8.300 nan 0.000 0.482 59 F N 0.165 120.217 119.950 0.169 0.000 2.161 59 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 59 F C 2.606 178.393 175.800 -0.022 0.000 1.089 59 F CA 1.142 59.173 58.000 0.050 0.000 1.282 59 F CB -0.558 38.527 39.000 0.142 0.000 1.010 59 F HN 0.125 nan 8.300 nan 0.000 0.485 60 E N 1.092 121.406 120.200 0.189 0.000 2.150 60 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 60 E C 2.170 178.794 176.600 0.040 0.000 0.985 60 E CA 0.969 57.431 56.400 0.102 0.000 0.814 60 E CB -0.079 29.674 29.700 0.089 0.000 0.752 60 E HN 0.446 nan 8.360 nan 0.000 0.466 61 I N 0.741 121.310 120.570 -0.002 0.000 2.252 61 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 61 I C 2.336 178.409 176.117 -0.073 0.000 1.102 61 I CA 0.732 62.008 61.300 -0.041 0.000 1.385 61 I CB -0.162 37.797 38.000 -0.069 0.000 1.064 61 I HN 0.200 nan 8.210 nan 0.000 0.414 62 L N 0.421 121.567 121.223 -0.128 0.000 2.056 62 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 62 L C 2.327 179.178 176.870 -0.032 0.000 1.078 62 L CA 1.248 56.025 54.840 -0.104 0.000 0.749 62 L CB -0.670 41.319 42.059 -0.116 0.000 0.901 62 L HN 0.350 nan 8.230 nan 0.000 0.433 63 N N 0.239 118.937 118.700 -0.003 0.000 2.188 63 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 63 N C 1.914 177.426 175.510 0.004 0.000 1.018 63 N CA 1.077 54.130 53.050 0.005 0.000 0.858 63 N CB -0.106 38.394 38.487 0.022 0.000 0.989 63 N HN 0.317 nan 8.380 nan 0.000 0.426 64 R N 0.739 121.242 120.500 0.005 0.000 2.148 64 R HA 0.054 4.394 4.340 -0.001 0.000 0.227 64 R C 1.923 178.223 176.300 -0.001 0.000 1.103 64 R CA 0.906 57.009 56.100 0.005 0.000 0.983 64 R CB -0.087 30.218 30.300 0.009 0.000 0.874 64 R HN 0.149 nan 8.270 nan 0.000 0.451 65 A N 0.543 123.358 122.820 -0.007 0.000 2.167 65 A HA 0.246 4.565 4.320 -0.001 0.000 0.214 65 A C 0.908 178.490 177.584 -0.003 0.000 1.151 65 A CA 0.980 53.013 52.037 -0.007 0.000 0.735 65 A CB -0.044 18.948 19.000 -0.015 0.000 0.802 65 A HN 0.444 nan 8.150 nan 0.000 0.467 72 V N 2.899 122.817 119.914 0.006 0.000 2.469 72 V HA 0.104 4.223 4.120 -0.001 0.000 0.251 72 V C 0.353 176.453 176.094 0.010 0.000 1.064 72 V CA 2.165 64.469 62.300 0.007 0.000 1.066 72 V CB -1.674 30.152 31.823 0.004 0.000 0.667 72 V HN 0.807 nan 8.190 nan 0.000 0.461 73 N N -2.446 116.260 118.700 0.011 0.000 3.411 73 N HA 0.121 4.861 4.740 -0.001 0.000 0.312 73 N C 0.418 175.942 175.510 0.023 0.000 1.454 73 N CA -0.059 53.002 53.050 0.018 0.000 0.863 73 N CB 0.701 39.200 38.487 0.020 0.000 1.747 73 N HN -0.067 nan 8.380 nan 0.000 0.474 74 E N -0.151 120.073 120.200 0.039 0.000 2.048 74 E HA -0.171 4.179 4.350 -0.001 0.000 0.202 74 E C 1.186 177.809 176.600 0.039 0.000 1.021 74 E CA 3.125 59.563 56.400 0.063 0.000 0.825 74 E CB -0.900 28.864 29.700 0.105 0.000 0.756 74 E HN 0.623 nan 8.360 nan 0.000 0.454 75 T N -0.386 114.160 114.554 -0.013 0.000 2.720 75 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 75 T C 1.731 176.367 174.700 -0.107 0.000 1.037 75 T CA 1.485 63.481 62.100 -0.173 0.000 1.144 75 T CB -0.937 67.801 68.868 -0.216 0.000 0.864 75 T HN 0.450 nan 8.240 nan 0.000 0.444 76 G N 1.723 110.495 108.800 -0.046 0.000 2.446 76 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 76 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 76 G C 1.600 176.496 174.900 -0.006 0.000 1.168 76 G CA 0.789 45.875 45.100 -0.024 0.000 0.771 76 G HN 0.444 nan 8.290 nan 0.000 0.551 77 K N 0.194 120.600 120.400 0.009 0.000 2.032 77 K HA -0.076 4.243 4.320 -0.001 0.000 0.209 77 K C 2.407 179.032 176.600 0.041 0.000 1.048 77 K CA 1.203 57.506 56.287 0.027 0.000 0.927 77 K CB -0.164 32.358 32.500 0.037 0.000 0.712 77 K HN 0.188 nan 8.250 nan 0.000 0.441 78 E N 1.075 121.303 120.200 0.047 0.000 2.118 78 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 78 E C 1.932 178.583 176.600 0.085 0.000 0.992 78 E CA 1.177 57.631 56.400 0.090 0.000 0.804 78 E CB 0.002 29.754 29.700 0.086 0.000 0.741 78 E HN 0.262 nan 8.360 nan 0.000 0.458 79 K N 0.226 120.642 120.400 0.026 0.000 2.025 79 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 79 K C 2.155 178.767 176.600 0.020 0.000 1.049 79 K CA 0.627 56.927 56.287 0.022 0.000 0.933 79 K CB 0.055 32.551 32.500 -0.007 0.000 0.714 79 K HN 0.025 nan 8.250 nan 0.000 0.438 80 L N 0.915 122.148 121.223 0.017 0.000 2.093 80 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 80 L C 2.308 179.189 176.870 0.017 0.000 1.085 80 L CA 1.051 55.898 54.840 0.011 0.000 0.755 80 L CB -0.994 41.073 42.059 0.012 0.000 0.904 80 L HN 0.294 nan 8.230 nan 0.000 0.435 81 L N 0.081 121.326 121.223 0.037 0.000 2.349 81 L HA -0.150 4.189 4.340 -0.001 0.000 0.220 81 L C 2.278 179.148 176.870 -0.000 0.000 1.130 81 L CA 1.383 56.249 54.840 0.042 0.000 0.791 81 L CB -0.423 41.689 42.059 0.088 0.000 0.918 81 L HN 0.131 nan 8.230 nan 0.000 0.444 82 I N -1.629 118.921 120.570 -0.033 0.000 2.394 82 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 82 I C 2.222 178.309 176.117 -0.050 0.000 1.136 82 I CA 1.014 62.231 61.300 -0.138 0.000 1.425 82 I CB -0.344 37.583 38.000 -0.121 0.000 1.079 82 I HN 0.191 nan 8.210 nan 0.000 0.425 83 S N 0.990 116.683 115.700 -0.013 0.000 2.355 83 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 83 S C 1.871 176.525 174.600 0.090 0.000 1.031 83 S CA 1.142 59.355 58.200 0.023 0.000 0.993 83 S CB -0.192 63.005 63.200 -0.005 0.000 0.859 83 S HN 0.424 nan 8.310 nan 0.000 0.453 84 K N 0.899 121.330 120.400 0.051 0.000 2.283 84 K HA 0.116 4.436 4.320 -0.001 0.000 0.202 84 K C 1.648 178.276 176.600 0.046 0.000 1.048 84 K CA 0.806 57.124 56.287 0.051 0.000 0.948 84 K CB -0.243 32.276 32.500 0.032 0.000 0.742 84 K HN 0.378 nan 8.250 nan 0.000 0.458 85 I N 0.041 120.633 120.570 0.037 0.000 2.876 85 I HA -0.137 4.033 4.170 -0.001 0.000 0.264 85 I C 1.930 178.072 176.117 0.041 0.000 1.204 85 I CA 0.461 61.773 61.300 0.019 0.000 1.485 85 I CB -0.037 37.942 38.000 -0.034 0.000 1.103 85 I HN 0.037 nan 8.210 nan 0.000 0.446 86 F N 2.065 122.004 119.950 -0.019 0.000 2.128 86 F HA -0.221 4.305 4.527 -0.001 0.000 0.295 86 F C 2.757 178.604 175.800 0.077 0.000 1.100 86 F CA 2.009 60.052 58.000 0.072 0.000 1.260 86 F CB -0.423 38.605 39.000 0.047 0.000 1.009 86 F HN 0.093 nan 8.300 nan 0.000 0.476 87 T N -1.281 113.349 114.554 0.126 0.000 2.708 87 T HA -0.210 4.139 4.350 -0.001 0.000 0.266 87 T C 1.088 175.718 174.700 -0.117 0.000 1.037 87 T CA 1.365 63.483 62.100 0.030 0.000 1.146 87 T CB -0.715 68.204 68.868 0.085 0.000 0.865 87 T HN 0.236 nan 8.240 nan 0.000 0.435 88 N N 2.219 120.852 118.700 -0.111 0.000 2.816 88 N HA 0.388 5.127 4.740 -0.001 0.000 0.236 88 N C -2.373 173.015 175.510 -0.203 0.000 1.076 88 N CA -2.600 50.362 53.050 -0.148 0.000 0.902 88 N CB 1.556 40.002 38.487 -0.068 0.000 1.149 88 N HN -0.001 nan 8.380 nan 0.000 0.506 89 P HA -0.154 nan 4.420 nan 0.000 0.217 89 P C 0.513 177.706 177.300 -0.179 0.000 1.148 89 P CA 1.080 63.893 63.100 -0.477 0.000 0.834 89 P CB 0.321 31.442 31.700 -0.964 0.000 0.783 90 D N -0.477 119.841 120.400 -0.137 0.000 2.133 90 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 90 D C 1.827 178.148 176.300 0.035 0.000 0.997 90 D CA 1.096 55.072 54.000 -0.041 0.000 0.840 90 D CB -0.664 40.110 40.800 -0.043 0.000 0.947 90 D HN 0.246 nan 8.370 nan 0.000 0.452 91 L N 0.170 121.411 121.223 0.029 0.000 2.549 91 L HA -0.128 4.212 4.340 -0.001 0.000 0.230 91 L C 2.010 178.959 176.870 0.132 0.000 1.162 91 L CA -0.065 54.814 54.840 0.065 0.000 0.834 91 L CB -0.381 41.704 42.059 0.043 0.000 0.947 91 L HN -0.069 nan 8.230 nan 0.000 0.452 92 F N 1.657 121.615 119.950 0.013 0.000 1.980 92 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 92 F C 2.071 177.984 175.800 0.189 0.000 1.255 92 F CA 2.133 60.184 58.000 0.086 0.000 1.179 92 F CB -0.472 38.527 39.000 -0.002 0.000 0.957 92 F HN 0.094 nan 8.300 nan 0.000 0.507 93 D N 0.472 121.036 120.400 0.275 0.000 2.347 93 D HA -0.325 4.314 4.640 -0.001 0.000 0.189 93 D C 2.122 178.474 176.300 0.087 0.000 1.020 93 D CA 2.617 56.734 54.000 0.195 0.000 0.875 93 D CB -0.435 40.513 40.800 0.247 0.000 0.928 93 D HN 0.401 nan 8.370 nan 0.000 0.454 94 K N 0.503 120.948 120.400 0.075 0.000 2.057 94 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 94 K C 1.500 178.115 176.600 0.025 0.000 1.049 94 K CA 1.507 57.822 56.287 0.046 0.000 0.931 94 K CB -0.667 31.861 32.500 0.047 0.000 0.714 94 K HN 0.211 nan 8.250 nan 0.000 0.440 95 N N 0.149 118.876 118.700 0.045 0.000 2.416 95 N HA -0.004 4.735 4.740 -0.001 0.000 0.177 95 N C 1.292 176.793 175.510 -0.016 0.000 1.036 95 N CA 0.354 53.446 53.050 0.070 0.000 0.901 95 N CB -0.245 38.364 38.487 0.203 0.000 0.976 95 N HN 0.129 nan 8.380 nan 0.000 0.444 96 F N 1.695 121.464 119.950 -0.303 0.000 2.325 96 F HA 0.027 4.553 4.527 -0.001 0.000 0.299 96 F C 1.731 177.375 175.800 -0.259 0.000 1.090 96 F CA 1.084 58.795 58.000 -0.481 0.000 1.392 96 F CB -0.064 38.473 39.000 -0.772 0.000 1.053 96 F HN 0.033 nan 8.300 nan 0.000 0.521 97 Q N -0.448 119.230 119.800 -0.203 0.000 2.369 97 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 97 Q C 2.141 178.008 176.000 -0.221 0.000 0.963 97 Q CA 0.916 56.590 55.803 -0.215 0.000 0.894 97 Q CB -0.060 28.632 28.738 -0.076 0.000 0.965 97 Q HN 0.427 nan 8.270 nan 0.000 0.475 98 R N -0.025 120.355 120.500 -0.200 0.000 2.146 98 R HA 0.021 4.360 4.340 -0.001 0.000 0.206 98 R C 1.754 177.926 176.300 -0.214 0.000 1.049 98 R CA 0.311 56.314 56.100 -0.161 0.000 1.029 98 R CB 0.342 30.592 30.300 -0.083 0.000 0.949 98 R HN 0.109 nan 8.270 nan 0.000 0.471 99 I N 1.642 122.037 120.570 -0.292 0.000 2.188 99 I HA -0.177 3.993 4.170 -0.001 0.000 0.237 99 I C 2.437 178.354 176.117 -0.332 0.000 1.073 99 I CA 1.089 62.213 61.300 -0.294 0.000 1.359 99 I CB -1.259 36.434 38.000 -0.511 0.000 1.083 99 I HN 0.309 nan 8.210 nan 0.000 0.412 100 E N 1.514 121.380 120.200 -0.557 0.000 2.172 100 E HA -0.250 4.099 4.350 -0.001 0.000 0.213 100 E C -0.505 175.843 176.600 -0.421 0.000 1.051 100 E CA 2.437 58.484 56.400 -0.588 0.000 0.860 100 E CB -1.401 27.651 29.700 -1.079 0.000 0.755 100 E HN 0.258 nan 8.360 nan 0.000 0.462 101 P HA -0.083 nan 4.420 nan 0.000 0.220 101 P C 0.658 177.809 177.300 -0.247 0.000 1.148 101 P CA 1.672 64.616 63.100 -0.259 0.000 0.803 101 P CB -0.033 31.538 31.700 -0.216 0.000 0.782 102 K N -0.501 119.738 120.400 -0.268 0.000 2.372 102 K HA 0.124 4.444 4.320 -0.001 0.000 0.200 102 K C 1.814 178.278 176.600 -0.227 0.000 1.022 102 K CA -0.160 55.948 56.287 -0.299 0.000 1.125 102 K CB 0.016 32.250 32.500 -0.443 0.000 0.855 102 K HN 0.138 nan 8.250 nan 0.000 0.524 103 R N 0.933 121.326 120.500 -0.178 0.000 2.211 103 R HA -0.129 4.210 4.340 -0.001 0.000 0.240 103 R C 1.173 177.542 176.300 0.114 0.000 1.144 103 R CA 1.304 57.386 56.100 -0.029 0.000 0.992 103 R CB -0.506 29.543 30.300 -0.418 0.000 0.869 103 R HN 0.177 nan 8.270 nan 0.000 0.462 104 L N 1.080 122.281 121.223 -0.037 0.000 2.667 104 L HA 0.159 4.499 4.340 -0.001 0.000 0.232 104 L C 1.246 178.108 176.870 -0.014 0.000 1.138 104 L CA -0.095 54.724 54.840 -0.034 0.000 0.921 104 L CB 0.264 42.223 42.059 -0.167 0.000 1.180 104 L HN 0.170 nan 8.230 nan 0.000 0.487 105 T N -0.011 114.521 114.554 -0.036 0.000 2.622 105 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 105 T C 0.996 175.742 174.700 0.077 0.000 1.047 105 T CA 1.717 63.784 62.100 -0.056 0.000 1.159 105 T CB -0.025 68.673 68.868 -0.282 0.000 0.863 105 T HN 0.542 nan 8.240 nan 0.000 0.422 106 S N -1.128 114.704 115.700 0.219 0.000 2.651 106 S HA 0.550 5.019 4.470 -0.001 0.000 0.279 106 S C 0.696 175.436 174.600 0.232 0.000 1.148 106 S CA -0.926 57.395 58.200 0.202 0.000 0.837 106 S CB 1.147 64.489 63.200 0.235 0.000 1.138 106 S HN 0.121 nan 8.310 nan 0.000 0.478 107 L N 0.812 122.137 121.223 0.170 0.000 2.083 107 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 107 L C 2.800 179.836 176.870 0.278 0.000 1.083 107 L CA 1.178 56.155 54.840 0.229 0.000 0.752 107 L CB -0.523 41.649 42.059 0.188 0.000 0.899 107 L HN 0.692 nan 8.230 nan 0.000 0.433 108 Q N -0.615 119.291 119.800 0.176 0.000 2.061 108 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 108 Q C 2.191 178.240 176.000 0.082 0.000 0.984 108 Q CA 1.880 57.734 55.803 0.085 0.000 0.846 108 Q CB -0.481 28.231 28.738 -0.044 0.000 0.902 108 Q HN 0.498 nan 8.270 nan 0.000 0.421 109 Y N -0.551 119.852 120.300 0.171 0.000 2.274 109 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 109 Y C 2.048 178.107 175.900 0.264 0.000 1.145 109 Y CA 1.029 59.232 58.100 0.172 0.000 1.203 109 Y CB -0.413 38.114 38.460 0.111 0.000 0.984 109 Y HN 0.101 nan 8.280 nan 0.000 0.533 110 F N -0.566 119.563 119.950 0.299 0.000 2.186 110 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 110 F C 2.630 178.647 175.800 0.361 0.000 1.090 110 F CA 1.420 59.615 58.000 0.326 0.000 1.307 110 F CB -0.678 38.483 39.000 0.269 0.000 1.019 110 F HN -0.044 nan 8.300 nan 0.000 0.489 111 S N 0.441 116.302 115.700 0.269 0.000 2.345 111 S HA -0.167 4.302 4.470 -0.001 0.000 0.220 111 S C 2.224 176.889 174.600 0.108 0.000 1.031 111 S CA 1.673 59.955 58.200 0.137 0.000 0.996 111 S CB -0.577 62.718 63.200 0.158 0.000 0.882 111 S HN 0.408 nan 8.310 nan 0.000 0.445 112 I N 0.541 121.209 120.570 0.164 0.000 2.151 112 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 112 I C 2.348 178.675 176.117 0.350 0.000 1.080 112 I CA 2.038 63.477 61.300 0.230 0.000 1.339 112 I CB -0.664 37.465 38.000 0.215 0.000 1.039 112 I HN 0.447 nan 8.210 nan 0.000 0.409 113 Y N 1.827 122.219 120.300 0.154 0.000 2.114 113 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 113 Y C 2.271 178.249 175.900 0.129 0.000 1.165 113 Y CA 1.643 59.815 58.100 0.119 0.000 1.148 113 Y CB -0.497 37.987 38.460 0.040 0.000 0.972 113 Y HN 0.036 nan 8.280 nan 0.000 0.504 114 L N -0.311 120.764 121.223 -0.246 0.000 2.275 114 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 114 L C 2.667 179.424 176.870 -0.188 0.000 1.119 114 L CA 0.982 55.613 54.840 -0.348 0.000 0.790 114 L CB -1.104 40.804 42.059 -0.252 0.000 0.919 114 L HN 0.443 nan 8.230 nan 0.000 0.443 115 G N -0.805 107.986 108.800 -0.014 0.000 2.418 115 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 115 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 115 G C 1.258 176.167 174.900 0.014 0.000 1.158 115 G CA 0.459 45.562 45.100 0.005 0.000 0.771 115 G HN 0.258 nan 8.290 nan 0.000 0.545 116 Y N 0.575 120.856 120.300 -0.032 0.000 2.293 116 Y HA 0.020 4.570 4.550 -0.001 0.000 0.291 116 Y C 2.737 178.581 175.900 -0.092 0.000 1.137 116 Y CA 0.224 58.380 58.100 0.093 0.000 1.202 116 Y CB -0.018 38.540 38.460 0.163 0.000 0.990 116 Y HN 0.096 nan 8.280 nan 0.000 0.537 117 I N -1.344 119.082 120.570 -0.240 0.000 2.439 117 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 117 I C 2.520 178.292 176.117 -0.575 0.000 1.139 117 I CA 1.313 62.245 61.300 -0.614 0.000 1.438 117 I CB -1.347 36.039 38.000 -1.023 0.000 1.085 117 I HN 0.183 nan 8.210 nan 0.000 0.427 118 S N 1.137 116.643 115.700 -0.323 0.000 2.355 118 S HA -0.090 4.380 4.470 -0.001 0.000 0.222 118 S C 2.133 176.701 174.600 -0.052 0.000 1.031 118 S CA 0.975 59.067 58.200 -0.179 0.000 0.993 118 S CB -0.109 63.017 63.200 -0.123 0.000 0.859 118 S HN 0.319 nan 8.310 nan 0.000 0.453 119 I N 1.698 122.264 120.570 -0.007 0.000 2.142 119 I HA -0.152 4.017 4.170 -0.001 0.000 0.240 119 I C 2.879 178.974 176.117 -0.037 0.000 1.078 119 I CA 1.192 62.563 61.300 0.119 0.000 1.343 119 I CB -0.588 37.502 38.000 0.150 0.000 1.046 119 I HN 0.409 nan 8.210 nan 0.000 0.405 120 A N -0.357 122.281 122.820 -0.304 0.000 1.978 120 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 120 A C 2.107 179.592 177.584 -0.166 0.000 1.170 120 A CA 1.671 53.392 52.037 -0.526 0.000 0.636 120 A CB -1.150 17.479 19.000 -0.618 0.000 0.810 120 A HN 0.517 nan 8.150 nan 0.000 0.448 121 H N -3.349 115.594 119.070 -0.211 0.000 2.470 121 H HA -0.093 4.462 4.556 -0.001 0.000 0.289 121 H C 2.148 177.420 175.328 -0.094 0.000 1.033 121 H CA 1.051 57.008 56.048 -0.152 0.000 1.331 121 H CB 0.113 29.785 29.762 -0.151 0.000 1.414 121 H HN 0.750 nan 8.280 nan 0.000 0.545 122 H N -0.002 119.023 119.070 -0.075 0.000 2.307 122 H HA -0.118 4.437 4.556 -0.001 0.000 0.303 122 H C 0.867 175.981 175.328 -0.358 0.000 1.073 122 H CA 1.481 57.391 56.048 -0.231 0.000 1.338 122 H CB -0.164 29.428 29.762 -0.283 0.000 1.389 122 H HN 0.255 nan 8.280 nan 0.000 0.503 123 Y N 0.555 120.722 120.300 -0.220 0.000 2.470 123 Y HA 0.105 4.655 4.550 -0.001 0.000 0.302 123 Y C 0.380 176.138 175.900 -0.237 0.000 1.194 123 Y CA 0.284 58.205 58.100 -0.298 0.000 1.271 123 Y CB -0.557 37.729 38.460 -0.290 0.000 1.092 123 Y HN 0.269 nan 8.280 nan 0.000 0.513 124 N N -0.355 118.282 118.700 -0.105 0.000 2.714 124 N HA -0.232 4.508 4.740 -0.001 0.000 0.250 124 N C -0.666 174.790 175.510 -0.090 0.000 1.117 124 N CA 0.700 53.694 53.050 -0.093 0.000 0.719 124 N CB -1.608 36.825 38.487 -0.091 0.000 1.081 124 N HN 0.359 nan 8.380 nan 0.000 0.557 125 I N 0.806 121.286 120.570 -0.151 0.000 2.588 125 I HA -0.012 4.157 4.170 -0.001 0.000 0.283 125 I C 0.850 176.893 176.117 -0.124 0.000 1.119 125 I CA -0.123 61.058 61.300 -0.198 0.000 1.419 125 I CB 0.463 38.175 38.000 -0.480 0.000 1.394 125 I HN 0.024 nan 8.210 nan 0.000 0.562 126 E N 6.056 126.235 120.200 -0.034 0.000 2.351 126 E HA 0.092 4.442 4.350 -0.001 0.000 0.266 126 E C -0.345 176.307 176.600 0.087 0.000 1.031 126 E CA 0.030 56.452 56.400 0.037 0.000 0.911 126 E CB 1.008 30.746 29.700 0.063 0.000 0.986 126 E HN 0.422 nan 8.360 nan 0.000 0.446 127 V N 1.647 121.634 119.914 0.122 0.000 2.384 127 V HA 0.212 4.332 4.120 -0.001 0.000 0.257 127 V C -1.682 174.587 176.094 0.291 0.000 0.969 127 V CA -1.287 61.138 62.300 0.208 0.000 0.910 127 V CB 1.121 33.005 31.823 0.102 0.000 1.150 127 V HN 0.408 nan 8.190 nan 0.000 0.481 128 P HA -0.120 nan 4.420 nan 0.000 0.219 128 P C 1.569 179.015 177.300 0.243 0.000 1.150 128 P CA 2.113 65.346 63.100 0.220 0.000 0.814 128 P CB 0.141 31.941 31.700 0.165 0.000 0.787 129 T N -3.863 110.866 114.554 0.291 0.000 2.962 129 T HA -0.137 4.213 4.350 -0.001 0.000 0.270 129 T C 1.690 176.586 174.700 0.326 0.000 1.088 129 T CA 0.310 62.571 62.100 0.268 0.000 1.127 129 T CB -1.227 67.801 68.868 0.266 0.000 0.883 129 T HN -0.065 nan 8.240 nan 0.000 0.493 130 F N 3.048 123.172 119.950 0.291 0.000 2.031 130 F HA 0.050 4.577 4.527 -0.001 0.000 0.295 130 F C 1.938 177.873 175.800 0.224 0.000 1.133 130 F CA 1.473 59.653 58.000 0.300 0.000 1.188 130 F CB -0.814 38.324 39.000 0.230 0.000 0.974 130 F HN 0.122 nan 8.300 nan 0.000 0.473 131 N N -0.271 118.541 118.700 0.186 0.000 2.635 131 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 131 N C 1.396 176.910 175.510 0.007 0.000 1.155 131 N CA 0.473 53.549 53.050 0.043 0.000 0.927 131 N CB -0.010 38.594 38.487 0.194 0.000 0.976 131 N HN 0.427 nan 8.380 nan 0.000 0.448 132 K N -0.594 119.828 120.400 0.038 0.000 2.214 132 K HA 0.026 4.346 4.320 -0.001 0.000 0.201 132 K C 1.806 178.410 176.600 0.006 0.000 1.049 132 K CA 1.119 57.428 56.287 0.036 0.000 0.978 132 K CB 0.365 32.907 32.500 0.069 0.000 0.842 132 K HN 0.185 nan 8.250 nan 0.000 0.474 133 T N -1.143 113.414 114.554 0.004 0.000 3.054 133 T HA 0.087 4.436 4.350 -0.001 0.000 0.255 133 T C 1.602 176.295 174.700 -0.011 0.000 1.035 133 T CA -0.224 61.877 62.100 0.001 0.000 0.941 133 T CB 0.085 68.965 68.868 0.019 0.000 1.026 133 T HN -0.054 nan 8.240 nan 0.000 0.533 134 I N 3.224 123.724 120.570 -0.117 0.000 2.099 134 I HA -0.142 4.027 4.170 -0.001 0.000 0.239 134 I C 2.310 178.432 176.117 0.008 0.000 1.066 134 I CA 1.718 62.948 61.300 -0.117 0.000 1.324 134 I CB -0.842 36.827 38.000 -0.551 0.000 1.037 134 I HN 0.212 nan 8.210 nan 0.000 0.401 135 T N -0.339 114.203 114.554 -0.021 0.000 2.684 135 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 135 T C 2.116 176.843 174.700 0.044 0.000 1.036 135 T CA 1.937 64.052 62.100 0.025 0.000 1.148 135 T CB -0.699 68.177 68.868 0.014 0.000 0.863 135 T HN 0.536 nan 8.240 nan 0.000 0.436 136 S N 1.253 116.970 115.700 0.028 0.000 2.370 136 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 136 S C 1.719 176.345 174.600 0.044 0.000 1.033 136 S CA 1.688 59.906 58.200 0.030 0.000 1.011 136 S CB -0.592 62.613 63.200 0.007 0.000 0.852 136 S HN 0.373 nan 8.310 nan 0.000 0.457 137 D N 1.449 121.875 120.400 0.044 0.000 2.097 137 D HA -0.032 4.607 4.640 -0.001 0.000 0.195 137 D C 2.025 178.343 176.300 0.029 0.000 0.989 137 D CA 1.181 55.197 54.000 0.027 0.000 0.827 137 D CB -0.540 40.334 40.800 0.124 0.000 0.966 137 D HN 0.408 nan 8.370 nan 0.000 0.456 138 L N 0.509 121.802 121.223 0.117 0.000 2.046 138 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 138 L C 2.378 179.353 176.870 0.176 0.000 1.077 138 L CA 1.154 56.109 54.840 0.191 0.000 0.747 138 L CB -0.340 41.847 42.059 0.213 0.000 0.896 138 L HN 0.010 nan 8.230 nan 0.000 0.432 139 K N -0.991 119.481 120.400 0.119 0.000 2.057 139 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 139 K C 2.177 178.811 176.600 0.057 0.000 1.049 139 K CA 1.144 57.487 56.287 0.093 0.000 0.931 139 K CB -0.321 32.221 32.500 0.071 0.000 0.714 139 K HN 0.385 nan 8.250 nan 0.000 0.440 140 H N 0.943 119.988 119.070 -0.042 0.000 2.457 140 H HA -0.048 4.507 4.556 -0.001 0.000 0.294 140 H C 1.697 176.934 175.328 -0.152 0.000 1.064 140 H CA 1.163 57.159 56.048 -0.087 0.000 1.330 140 H CB 0.204 29.906 29.762 -0.100 0.000 1.395 140 H HN 0.127 nan 8.280 nan 0.000 0.541 141 L N -0.928 120.192 121.223 -0.172 0.000 2.354 141 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 141 L C 1.077 177.561 176.870 -0.644 0.000 1.091 141 L CA 0.400 54.971 54.840 -0.448 0.000 0.828 141 L CB 0.054 41.782 42.059 -0.553 0.000 0.973 141 L HN 0.142 nan 8.230 nan 0.000 0.461 142 Y N -1.844 118.444 120.300 -0.019 0.000 2.588 142 Y HA 0.121 4.670 4.550 -0.001 0.000 0.247 142 Y C 1.383 177.307 175.900 0.040 0.000 1.157 142 Y CA -0.558 57.572 58.100 0.050 0.000 1.215 142 Y CB 0.158 38.702 38.460 0.140 0.000 1.245 142 Y HN -0.000 nan 8.280 nan 0.000 0.534 143 D N 0.701 121.150 120.400 0.082 0.000 2.123 143 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 143 D C 1.301 177.618 176.300 0.029 0.000 0.976 143 D CA 1.442 55.479 54.000 0.060 0.000 0.831 143 D CB 0.128 40.942 40.800 0.022 0.000 0.974 143 D HN 0.242 nan 8.370 nan 0.000 0.469 144 K N 0.206 120.588 120.400 -0.030 0.000 2.387 144 K HA 0.133 4.453 4.320 -0.001 0.000 0.198 144 K C 0.232 176.792 176.600 -0.067 0.000 1.022 144 K CA -0.284 55.975 56.287 -0.046 0.000 1.128 144 K CB 0.814 33.269 32.500 -0.076 0.000 0.853 144 K HN -0.088 nan 8.250 nan 0.000 0.523 145 R N 0.910 121.368 120.500 -0.068 0.000 2.594 145 R HA 0.038 4.377 4.340 -0.001 0.000 0.272 145 R C 1.297 177.481 176.300 -0.194 0.000 1.074 145 R CA 0.426 56.413 56.100 -0.188 0.000 1.105 145 R CB 0.838 30.991 30.300 -0.245 0.000 1.008 145 R HN 0.225 nan 8.270 nan 0.000 0.472 146 T N -3.193 111.176 114.554 -0.309 0.000 3.010 146 T HA 0.122 4.472 4.350 -0.001 0.000 0.252 146 T C 0.458 175.002 174.700 -0.260 0.000 0.963 146 T CA -0.007 61.989 62.100 -0.174 0.000 0.952 146 T CB 0.487 69.305 68.868 -0.083 0.000 1.182 146 T HN 0.443 nan 8.240 nan 0.000 0.495 147 T N 1.657 115.911 114.554 -0.500 0.000 2.924 147 T HA 0.761 5.110 4.350 -0.001 0.000 0.291 147 T C -1.481 172.640 174.700 -0.966 0.000 1.045 147 T CA -0.548 61.269 62.100 -0.472 0.000 1.015 147 T CB 1.663 70.326 68.868 -0.342 0.000 1.103 147 T HN 0.186 nan 8.240 nan 0.000 0.496 148 F N 0.255 119.909 119.950 -0.493 0.000 2.603 148 F HA 0.801 5.327 4.527 -0.001 0.000 0.317 148 F C -0.731 174.629 175.800 -0.733 0.000 1.066 148 F CA -1.372 56.344 58.000 -0.472 0.000 0.941 148 F CB 1.375 40.324 39.000 -0.085 0.000 1.291 148 F HN 0.478 nan 8.300 nan 0.000 0.472 149 F N -0.959 119.206 119.950 0.358 0.000 2.679 149 F HA 0.603 5.130 4.527 -0.001 0.000 0.341 149 F C 1.374 177.387 175.800 0.355 0.000 1.095 149 F CA -0.876 57.317 58.000 0.322 0.000 1.004 149 F CB 0.441 39.543 39.000 0.170 0.000 1.388 149 F HN 0.557 nan 8.300 nan 0.000 0.505 150 G N 0.403 109.565 108.800 0.604 0.000 2.529 150 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.219 150 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.219 150 G C 1.544 176.609 174.900 0.275 0.000 1.177 150 G CA 1.616 46.937 45.100 0.369 0.000 0.773 150 G HN 0.587 nan 8.290 nan 0.000 0.573 151 I N 1.332 122.080 120.570 0.298 0.000 2.248 151 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 151 I C 2.099 178.401 176.117 0.309 0.000 1.107 151 I CA 1.685 63.140 61.300 0.258 0.000 1.373 151 I CB -0.319 37.819 38.000 0.230 0.000 1.055 151 I HN 0.145 nan 8.210 nan 0.000 0.418 152 D N -0.071 120.566 120.400 0.395 0.000 2.123 152 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 152 D C 2.335 178.804 176.300 0.281 0.000 0.992 152 D CA 1.932 56.204 54.000 0.453 0.000 0.833 152 D CB -0.396 40.765 40.800 0.602 0.000 0.954 152 D HN 0.439 nan 8.370 nan 0.000 0.455 153 C N 0.860 120.281 119.300 0.202 0.000 2.446 153 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 153 C C 2.662 177.722 174.990 0.117 0.000 1.275 153 C CA 0.260 59.347 59.018 0.116 0.000 1.727 153 C CB -0.786 26.990 27.740 0.059 0.000 2.010 153 C HN 0.432 nan 8.230 nan 0.000 0.486 154 E N 0.780 121.062 120.200 0.137 0.000 2.070 154 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 154 E C 1.951 178.632 176.600 0.134 0.000 1.004 154 E CA 1.395 57.867 56.400 0.119 0.000 0.805 154 E CB -0.173 29.605 29.700 0.129 0.000 0.744 154 E HN 0.615 nan 8.360 nan 0.000 0.451 155 I N 0.393 121.087 120.570 0.205 0.000 2.264 155 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 155 I C 2.392 178.619 176.117 0.185 0.000 1.111 155 I CA 0.725 62.179 61.300 0.257 0.000 1.382 155 I CB -0.161 38.111 38.000 0.454 0.000 1.060 155 I HN 0.105 nan 8.210 nan 0.000 0.418 156 V N 0.101 120.092 119.914 0.127 0.000 2.343 156 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 156 V C 2.508 178.631 176.094 0.049 0.000 1.051 156 V CA 2.090 64.427 62.300 0.060 0.000 1.036 156 V CB -0.374 31.464 31.823 0.024 0.000 0.654 156 V HN 0.384 nan 8.190 nan 0.000 0.451 157 S N 0.237 115.964 115.700 0.044 0.000 2.356 157 S HA -0.210 4.260 4.470 -0.001 0.000 0.223 157 S C 1.735 176.344 174.600 0.015 0.000 1.032 157 S CA 1.917 60.124 58.200 0.011 0.000 1.005 157 S CB -0.572 62.629 63.200 0.001 0.000 0.867 157 S HN 0.727 nan 8.310 nan 0.000 0.449 158 N N 1.096 119.816 118.700 0.033 0.000 2.223 158 N HA -0.017 4.722 4.740 -0.001 0.000 0.185 158 N C 1.573 177.100 175.510 0.028 0.000 1.016 158 N CA 0.918 53.977 53.050 0.014 0.000 0.863 158 N CB -0.260 38.237 38.487 0.016 0.000 0.983 158 N HN 0.288 nan 8.380 nan 0.000 0.429 159 L N 0.574 121.842 121.223 0.075 0.000 2.109 159 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 159 L C 1.956 178.883 176.870 0.094 0.000 1.086 159 L CA 0.686 55.594 54.840 0.113 0.000 0.760 159 L CB -0.268 41.878 42.059 0.144 0.000 0.910 159 L HN 0.209 nan 8.230 nan 0.000 0.437 160 L N -0.147 121.114 121.223 0.064 0.000 2.275 160 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 160 L C 1.971 178.877 176.870 0.058 0.000 1.119 160 L CA 0.857 55.738 54.840 0.069 0.000 0.790 160 L CB -0.447 41.641 42.059 0.048 0.000 0.919 160 L HN 0.340 nan 8.230 nan 0.000 0.443 161 N N -0.252 118.467 118.700 0.032 0.000 2.412 161 N HA -0.079 4.661 4.740 -0.001 0.000 0.184 161 N C 0.847 176.380 175.510 0.038 0.000 1.101 161 N CA 0.745 53.803 53.050 0.013 0.000 0.881 161 N CB 0.558 39.029 38.487 -0.027 0.000 0.969 161 N HN 0.181 nan 8.380 nan 0.000 0.459 162 V N -2.976 116.978 119.914 0.067 0.000 3.265 162 V HA 0.501 4.620 4.120 -0.001 0.000 0.346 162 V C -0.726 175.512 176.094 0.240 0.000 1.447 162 V CA -0.550 61.813 62.300 0.105 0.000 1.179 162 V CB 0.069 31.777 31.823 -0.191 0.000 1.103 162 V HN -0.046 nan 8.190 nan 0.000 0.530 163 L N 1.021 122.369 121.223 0.209 0.000 2.556 163 L HA 0.836 5.176 4.340 -0.001 0.000 0.257 163 L C -2.829 174.140 176.870 0.164 0.000 0.955 163 L CA -1.517 53.462 54.840 0.232 0.000 0.850 163 L CB 2.501 44.706 42.059 0.244 0.000 1.398 163 L HN -0.045 nan 8.230 nan 0.000 0.412 164 P HA 0.063 nan 4.420 nan 0.000 0.267 164 P C 0.011 177.399 177.300 0.147 0.000 1.200 164 P CA 0.136 63.320 63.100 0.140 0.000 0.772 164 P CB 0.311 32.082 31.700 0.119 0.000 0.855 165 Y N 3.087 123.422 120.300 0.057 0.000 2.053 165 Y HA -0.324 4.225 4.550 -0.001 0.000 0.277 165 Y C 2.042 177.977 175.900 0.058 0.000 1.159 165 Y CA 2.002 60.135 58.100 0.054 0.000 1.125 165 Y CB -0.409 38.082 38.460 0.052 0.000 0.969 165 Y HN 0.349 nan 8.280 nan 0.000 0.492 166 E N 0.550 120.787 120.200 0.061 0.000 2.187 166 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 166 E C 1.819 178.370 176.600 -0.082 0.000 1.004 166 E CA 1.826 58.208 56.400 -0.030 0.000 0.813 166 E CB -0.403 29.339 29.700 0.071 0.000 0.736 166 E HN 0.708 nan 8.360 nan 0.000 0.468 167 E N -0.217 119.962 120.200 -0.034 0.000 2.502 167 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 167 E C 1.219 177.794 176.600 -0.040 0.000 1.062 167 E CA 0.078 56.470 56.400 -0.013 0.000 0.867 167 E CB 0.478 30.202 29.700 0.040 0.000 0.888 167 E HN 0.048 nan 8.360 nan 0.000 0.510 168 V N -0.771 119.061 119.914 -0.136 0.000 3.431 168 V HA -0.121 3.998 4.120 -0.001 0.000 0.255 168 V C 2.159 178.111 176.094 -0.236 0.000 1.403 168 V CA 0.768 62.982 62.300 -0.143 0.000 1.101 168 V CB 0.449 32.209 31.823 -0.104 0.000 0.891 168 V HN 0.261 nan 8.190 nan 0.000 0.446 169 S N 1.301 116.732 115.700 -0.449 0.000 2.380 169 S HA -0.378 4.091 4.470 -0.001 0.000 0.229 169 S C 2.169 176.667 174.600 -0.170 0.000 1.050 169 S CA 2.421 60.367 58.200 -0.423 0.000 1.100 169 S CB -1.128 61.771 63.200 -0.501 0.000 0.984 169 S HN 0.543 nan 8.310 nan 0.000 0.434 170 S N 1.495 117.116 115.700 -0.131 0.000 2.400 170 S HA -0.120 4.349 4.470 -0.001 0.000 0.234 170 S C 1.756 176.319 174.600 -0.061 0.000 1.049 170 S CA 1.639 59.797 58.200 -0.070 0.000 1.039 170 S CB -0.808 62.367 63.200 -0.040 0.000 0.856 170 S HN 0.627 nan 8.310 nan 0.000 0.465 171 I N 0.520 121.034 120.570 -0.094 0.000 2.500 171 I HA -0.066 4.104 4.170 -0.001 0.000 0.252 171 I C 2.016 178.017 176.117 -0.194 0.000 1.142 171 I CA 0.839 62.050 61.300 -0.148 0.000 1.451 171 I CB -0.268 37.594 38.000 -0.231 0.000 1.093 171 I HN 0.336 nan 8.210 nan 0.000 0.430 172 I N 0.525 121.036 120.570 -0.098 0.000 2.286 172 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 172 I C 2.433 178.604 176.117 0.090 0.000 1.104 172 I CA 0.801 62.110 61.300 0.016 0.000 1.397 172 I CB -0.386 37.710 38.000 0.160 0.000 1.072 172 I HN 0.100 nan 8.210 nan 0.000 0.417 173 K N 0.662 121.101 120.400 0.065 0.000 2.034 173 K HA -0.100 4.220 4.320 -0.001 0.000 0.214 173 K C -1.048 175.579 176.600 0.044 0.000 1.051 173 K CA 1.207 57.541 56.287 0.078 0.000 0.931 173 K CB -2.250 30.229 32.500 -0.034 0.000 0.715 173 K HN 0.303 nan 8.250 nan 0.000 0.446 177 P HA 0.372 nan 4.420 nan 0.000 0.276 177 P C -0.768 176.604 177.300 0.121 0.000 1.252 177 P CA -0.175 63.024 63.100 0.165 0.000 0.802 177 P CB 1.192 32.852 31.700 -0.068 0.000 1.035 178 I N 1.050 121.747 120.570 0.211 0.000 2.488 178 I HA 0.073 4.242 4.170 -0.001 0.000 0.299 178 I C 1.446 177.693 176.117 0.216 0.000 0.984 178 I CA -0.577 60.813 61.300 0.149 0.000 1.250 178 I CB 1.406 39.490 38.000 0.140 0.000 1.389 178 I HN 0.259 nan 8.210 nan 0.000 0.488 179 V N -0.054 119.932 119.914 0.121 0.000 3.539 179 V HA 0.404 4.523 4.120 -0.001 0.000 0.262 179 V C 0.011 176.080 176.094 -0.041 0.000 1.381 179 V CA 0.114 62.468 62.300 0.090 0.000 1.060 179 V CB 0.236 32.109 31.823 0.084 0.000 0.842 179 V HN 0.655 nan 8.190 nan 0.000 0.445 180 D N 0.378 120.684 120.400 -0.156 0.000 2.547 180 D HA 0.631 5.271 4.640 -0.001 0.000 0.231 180 D C -0.851 175.128 176.300 -0.534 0.000 1.099 180 D CA -0.171 53.588 54.000 -0.403 0.000 0.901 180 D CB 2.032 42.438 40.800 -0.656 0.000 1.478 180 D HN 0.155 nan 8.370 nan 0.000 0.471 181 S N 0.420 115.817 115.700 -0.504 0.000 2.462 181 S HA 0.481 4.950 4.470 -0.001 0.000 0.294 181 S C -1.096 173.206 174.600 -0.497 0.000 1.144 181 S CA -0.564 57.460 58.200 -0.293 0.000 1.088 181 S CB 0.154 63.300 63.200 -0.091 0.000 1.009 181 S HN 0.354 nan 8.310 nan 0.000 0.484 182 F N 3.625 123.537 119.950 -0.062 0.000 2.879 182 F HA 0.561 5.088 4.527 -0.001 0.000 0.354 182 F C 1.021 176.832 175.800 0.018 0.000 1.291 182 F CA 0.085 57.979 58.000 -0.177 0.000 1.238 182 F CB 0.592 39.224 39.000 -0.614 0.000 1.005 182 F HN 0.976 nan 8.300 nan 0.000 0.508 183 G N 0.219 109.159 108.800 0.234 0.000 2.619 183 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 183 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 183 G C 0.528 175.556 174.900 0.213 0.000 1.256 183 G CA -0.844 44.384 45.100 0.213 0.000 0.826 183 G HN 0.227 nan 8.290 nan 0.000 0.619 184 K N -0.349 120.139 120.400 0.148 0.000 2.097 184 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 184 K C 1.901 178.577 176.600 0.127 0.000 1.049 184 K CA 1.762 58.124 56.287 0.124 0.000 0.933 184 K CB -0.107 32.446 32.500 0.088 0.000 0.717 184 K HN 0.504 nan 8.250 nan 0.000 0.442 185 D N 0.135 120.604 120.400 0.114 0.000 2.097 185 D HA -0.193 4.447 4.640 -0.001 0.000 0.195 185 D C 1.741 178.147 176.300 0.175 0.000 0.989 185 D CA 1.154 55.221 54.000 0.112 0.000 0.827 185 D CB -0.384 40.461 40.800 0.075 0.000 0.966 185 D HN 0.210 nan 8.370 nan 0.000 0.456 186 Y N 1.844 122.213 120.300 0.114 0.000 2.145 186 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 186 Y C 1.693 177.688 175.900 0.158 0.000 1.145 186 Y CA 1.708 59.904 58.100 0.160 0.000 1.148 186 Y CB -0.126 38.470 38.460 0.227 0.000 0.981 186 Y HN -0.175 nan 8.280 nan 0.000 0.507 187 D N 0.636 121.182 120.400 0.243 0.000 2.133 187 D HA -0.252 4.388 4.640 -0.001 0.000 0.195 187 D C 2.355 178.707 176.300 0.087 0.000 0.997 187 D CA 1.581 55.662 54.000 0.135 0.000 0.840 187 D CB -0.645 40.259 40.800 0.172 0.000 0.947 187 D HN 0.463 nan 8.370 nan 0.000 0.452 188 L N 0.698 121.987 121.223 0.110 0.000 2.017 188 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 188 L C 2.105 179.067 176.870 0.154 0.000 1.073 188 L CA 1.533 56.461 54.840 0.146 0.000 0.745 188 L CB -0.536 41.583 42.059 0.100 0.000 0.894 188 L HN 0.064 nan 8.230 nan 0.000 0.432 189 T N 1.068 115.662 114.554 0.066 0.000 2.720 189 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 189 T C 1.787 176.490 174.700 0.005 0.000 1.037 189 T CA 1.995 64.117 62.100 0.038 0.000 1.144 189 T CB -0.473 68.401 68.868 0.010 0.000 0.864 189 T HN 0.605 nan 8.240 nan 0.000 0.444 190 I N -0.175 120.339 120.570 -0.095 0.000 2.676 190 I HA -0.079 4.091 4.170 -0.001 0.000 0.259 190 I C 2.146 178.353 176.117 0.149 0.000 1.194 190 I CA 1.204 62.492 61.300 -0.021 0.000 1.473 190 I CB -0.598 37.288 38.000 -0.190 0.000 1.096 190 I HN 0.209 nan 8.210 nan 0.000 0.443 191 Q N 1.210 121.102 119.800 0.154 0.000 2.212 191 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 191 Q C 2.130 178.067 176.000 -0.105 0.000 0.950 191 Q CA 1.726 57.632 55.803 0.172 0.000 0.863 191 Q CB -0.158 28.820 28.738 0.401 0.000 0.944 191 Q HN 0.504 nan 8.270 nan 0.000 0.465 192 T N 0.853 115.383 114.554 -0.040 0.000 2.803 192 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 192 T C 2.026 176.594 174.700 -0.220 0.000 1.052 192 T CA 1.185 63.156 62.100 -0.214 0.000 1.136 192 T CB -0.149 68.746 68.868 0.044 0.000 0.864 192 T HN 0.055 nan 8.240 nan 0.000 0.467 193 V N 1.365 121.219 119.914 -0.099 0.000 2.358 193 V HA -0.087 4.032 4.120 -0.001 0.000 0.246 193 V C 2.460 178.390 176.094 -0.273 0.000 1.047 193 V CA 1.345 63.583 62.300 -0.104 0.000 1.035 193 V CB -0.667 31.196 31.823 0.067 0.000 0.658 193 V HN 0.443 nan 8.190 nan 0.000 0.452 194 L N -0.103 120.943 121.223 -0.294 0.000 2.017 194 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 194 L C 2.710 179.305 176.870 -0.458 0.000 1.073 194 L CA 1.696 56.288 54.840 -0.413 0.000 0.745 194 L CB -0.754 41.158 42.059 -0.244 0.000 0.894 194 L HN 0.277 nan 8.230 nan 0.000 0.432 195 K N 0.664 120.769 120.400 -0.491 0.000 2.009 195 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 195 K C 1.825 178.196 176.600 -0.383 0.000 1.049 195 K CA 1.799 57.779 56.287 -0.512 0.000 0.929 195 K CB -0.267 31.768 32.500 -0.774 0.000 0.714 195 K HN 0.330 nan 8.250 nan 0.000 0.440 196 N N 0.873 119.365 118.700 -0.347 0.000 2.120 196 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 196 N C 1.816 177.167 175.510 -0.265 0.000 1.024 196 N CA 1.428 54.329 53.050 -0.249 0.000 0.852 196 N CB -0.437 37.941 38.487 -0.181 0.000 1.003 196 N HN 0.308 nan 8.380 nan 0.000 0.424 197 A N 1.260 123.840 122.820 -0.400 0.000 1.902 197 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 197 A C 2.223 179.478 177.584 -0.549 0.000 1.181 197 A CA 0.997 52.699 52.037 -0.558 0.000 0.623 197 A CB -0.711 17.582 19.000 -1.178 0.000 0.818 197 A HN 0.228 nan 8.150 nan 0.000 0.443 198 L N -0.219 120.702 121.223 -0.504 0.000 2.046 198 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 198 L C 2.395 179.180 176.870 -0.141 0.000 1.077 198 L CA 2.797 57.515 54.840 -0.204 0.000 0.747 198 L CB -1.289 40.670 42.059 -0.167 0.000 0.896 198 L HN 0.366 nan 8.230 nan 0.000 0.432 199 T N 0.213 114.669 114.554 -0.164 0.000 2.622 199 T HA -0.203 4.147 4.350 -0.001 0.000 0.266 199 T C 1.984 176.630 174.700 -0.091 0.000 1.047 199 T CA 2.295 64.334 62.100 -0.101 0.000 1.159 199 T CB -0.363 68.438 68.868 -0.112 0.000 0.863 199 T HN 0.351 nan 8.240 nan 0.000 0.422 200 I N 1.020 121.517 120.570 -0.122 0.000 2.208 200 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 200 I C 2.722 178.734 176.117 -0.174 0.000 1.097 200 I CA 0.982 62.212 61.300 -0.118 0.000 1.363 200 I CB -0.400 37.544 38.000 -0.093 0.000 1.051 200 I HN 0.198 nan 8.210 nan 0.000 0.413 201 S N 0.646 116.209 115.700 -0.227 0.000 2.353 201 S HA -0.075 4.395 4.470 -0.001 0.000 0.222 201 S C 1.241 175.795 174.600 -0.077 0.000 1.035 201 S CA 0.661 58.737 58.200 -0.206 0.000 1.025 201 S CB -0.174 62.983 63.200 -0.071 0.000 0.902 201 S HN 0.121 nan 8.310 nan 0.000 0.440 205 R N 0.947 121.446 120.500 -0.002 0.000 3.531 205 R HA -0.160 4.180 4.340 -0.001 0.000 0.280 205 R C -0.610 175.701 176.300 0.017 0.000 1.130 205 R CA 0.401 56.511 56.100 0.017 0.000 0.757 205 R CB -1.670 28.641 30.300 0.019 0.000 1.218 205 R HN 0.111 nan 8.270 nan 0.000 0.454 206 N N 1.300 120.000 118.700 0.001 0.000 3.083 206 N HA 0.093 4.832 4.740 -0.001 0.000 0.260 206 N C 1.277 176.817 175.510 0.051 0.000 1.163 206 N CA -0.132 52.921 53.050 0.006 0.000 1.060 206 N CB 0.315 38.772 38.487 -0.051 0.000 1.345 206 N HN 0.361 nan 8.380 nan 0.000 0.515 207 L N 0.892 122.175 121.223 0.100 0.000 2.127 207 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 207 L C 2.245 179.235 176.870 0.201 0.000 1.089 207 L CA 1.062 56.039 54.840 0.229 0.000 0.757 207 L CB -0.254 41.926 42.059 0.202 0.000 0.899 207 L HN 0.333 nan 8.230 nan 0.000 0.434 208 K N 0.407 120.868 120.400 0.100 0.000 2.009 208 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 208 K C 2.126 178.731 176.600 0.009 0.000 1.049 208 K CA 1.341 57.660 56.287 0.054 0.000 0.929 208 K CB 0.019 32.532 32.500 0.021 0.000 0.714 208 K HN 0.174 nan 8.250 nan 0.000 0.440 209 E N -0.067 120.132 120.200 -0.002 0.000 2.072 209 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 209 E C 2.027 178.627 176.600 -0.001 0.000 0.985 209 E CA 1.139 57.514 56.400 -0.041 0.000 0.801 209 E CB -0.317 29.400 29.700 0.028 0.000 0.750 209 E HN 0.425 nan 8.360 nan 0.000 0.452 210 A N 1.323 124.171 122.820 0.046 0.000 1.940 210 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 210 A C 2.157 179.633 177.584 -0.181 0.000 1.176 210 A CA 1.866 53.913 52.037 0.017 0.000 0.631 210 A CB -0.574 18.448 19.000 0.038 0.000 0.814 210 A HN 0.246 nan 8.150 nan 0.000 0.446 211 Q N -2.134 117.510 119.800 -0.260 0.000 2.167 211 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 211 Q C 1.893 177.800 176.000 -0.155 0.000 0.970 211 Q CA 1.690 57.284 55.803 -0.348 0.000 0.855 211 Q CB -0.271 28.359 28.738 -0.180 0.000 0.911 211 Q HN 0.828 nan 8.270 nan 0.000 0.438 212 Y N -0.378 119.767 120.300 -0.259 0.000 2.200 212 Y HA -0.260 4.290 4.550 -0.001 0.000 0.290 212 Y C 1.306 177.035 175.900 -0.284 0.000 1.137 212 Y CA 1.637 59.557 58.100 -0.301 0.000 1.163 212 Y CB -0.357 37.840 38.460 -0.438 0.000 0.988 212 Y HN 0.142 nan 8.280 nan 0.000 0.518 213 Y N -0.005 120.171 120.300 -0.208 0.000 2.293 213 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 213 Y C 2.377 178.139 175.900 -0.231 0.000 1.137 213 Y CA 1.245 59.144 58.100 -0.334 0.000 1.202 213 Y CB -0.610 37.734 38.460 -0.194 0.000 0.990 213 Y HN 0.167 nan 8.280 nan 0.000 0.537 214 I N -0.176 120.365 120.570 -0.049 0.000 2.286 214 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 214 I C 1.789 177.909 176.117 0.005 0.000 1.104 214 I CA 1.394 62.682 61.300 -0.020 0.000 1.397 214 I CB -0.413 37.511 38.000 -0.128 0.000 1.072 214 I HN 0.290 nan 8.210 nan 0.000 0.417 215 N N 0.131 118.782 118.700 -0.082 0.000 2.142 215 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 215 N C 1.842 177.316 175.510 -0.060 0.000 1.023 215 N CA 0.730 53.742 53.050 -0.064 0.000 0.852 215 N CB 0.030 38.470 38.487 -0.078 0.000 0.998 215 N HN 0.315 nan 8.380 nan 0.000 0.424 216 Q N 0.390 120.083 119.800 -0.179 0.000 2.119 216 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 216 Q C 1.785 177.815 176.000 0.050 0.000 0.972 216 Q CA 0.995 56.719 55.803 -0.132 0.000 0.847 216 Q CB -0.424 28.055 28.738 -0.433 0.000 0.903 216 Q HN 0.406 nan 8.270 nan 0.000 0.433 217 F N 2.149 122.048 119.950 -0.085 0.000 2.146 217 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 217 F C 1.971 177.770 175.800 -0.001 0.000 1.096 217 F CA 1.184 59.163 58.000 -0.034 0.000 1.275 217 F CB 0.102 39.072 39.000 -0.050 0.000 1.008 217 F HN -0.016 nan 8.300 nan 0.000 0.480 218 E N -0.452 119.678 120.200 -0.117 0.000 2.110 218 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 218 E C 2.110 178.616 176.600 -0.156 0.000 0.988 218 E CA 1.561 57.852 56.400 -0.182 0.000 0.804 218 E CB -0.850 28.830 29.700 -0.034 0.000 0.745 218 E HN 0.622 nan 8.360 nan 0.000 0.458 219 H N 0.935 119.926 119.070 -0.132 0.000 2.387 219 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 219 H C 2.139 177.404 175.328 -0.105 0.000 1.099 219 H CA 1.356 57.351 56.048 -0.089 0.000 1.315 219 H CB -0.361 29.374 29.762 -0.045 0.000 1.380 219 H HN 0.047 nan 8.280 nan 0.000 0.513 220 L N 0.294 121.338 121.223 -0.299 0.000 2.081 220 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 220 L C 2.353 179.022 176.870 -0.335 0.000 1.080 220 L CA 1.812 56.465 54.840 -0.312 0.000 0.754 220 L CB -0.417 41.515 42.059 -0.211 0.000 0.893 220 L HN 0.345 nan 8.230 nan 0.000 0.433 221 K N -0.566 119.618 120.400 -0.359 0.000 2.360 221 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 221 K C 1.861 178.339 176.600 -0.203 0.000 1.046 221 K CA 1.671 57.796 56.287 -0.269 0.000 0.945 221 K CB -0.226 32.116 32.500 -0.263 0.000 0.750 221 K HN 0.493 nan 8.250 nan 0.000 0.464 222 T N -1.573 112.834 114.554 -0.245 0.000 3.081 222 T HA 0.173 4.523 4.350 -0.001 0.000 0.250 222 T C 0.754 175.344 174.700 -0.184 0.000 1.100 222 T CA -0.246 61.745 62.100 -0.182 0.000 1.038 222 T CB -0.150 68.634 68.868 -0.141 0.000 0.962 222 T HN -0.054 nan 8.240 nan 0.000 0.516 223 I N 2.154 122.583 120.570 -0.235 0.000 2.575 223 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 223 I C 0.608 176.658 176.117 -0.112 0.000 1.085 223 I CA -0.719 60.476 61.300 -0.176 0.000 1.403 223 I CB 0.849 38.738 38.000 -0.185 0.000 1.409 223 I HN 0.125 nan 8.210 nan 0.000 0.557 224 K N 6.538 126.885 120.400 -0.088 0.000 2.416 224 K HA -0.003 4.317 4.320 -0.001 0.000 0.283 224 K C 0.214 176.779 176.600 -0.058 0.000 1.037 224 K CA 0.040 56.288 56.287 -0.064 0.000 0.995 224 K CB 0.238 32.706 32.500 -0.053 0.000 0.938 224 K HN 0.694 nan 8.250 nan 0.000 0.475 225 N N 1.332 120.009 118.700 -0.038 0.000 2.741 225 N HA -0.261 4.479 4.740 -0.001 0.000 0.251 225 N C -0.246 175.258 175.510 -0.010 0.000 1.112 225 N CA 0.827 53.867 53.050 -0.017 0.000 0.750 225 N CB -1.549 36.933 38.487 -0.008 0.000 1.119 225 N HN 0.532 nan 8.380 nan 0.000 0.561 226 I N 0.912 121.465 120.570 -0.028 0.000 2.696 226 I HA 0.083 4.252 4.170 -0.001 0.000 0.284 226 I C 0.205 176.326 176.117 0.006 0.000 1.129 226 I CA 0.165 61.457 61.300 -0.013 0.000 1.410 226 I CB 0.877 38.844 38.000 -0.054 0.000 1.399 226 I HN 0.079 nan 8.210 nan 0.000 0.579 227 S N 7.780 123.503 115.700 0.038 0.000 2.528 227 S HA 0.478 4.947 4.470 -0.001 0.000 0.303 227 S C -0.349 174.284 174.600 0.056 0.000 1.123 227 S CA -0.556 57.669 58.200 0.042 0.000 1.138 227 S CB 0.061 63.297 63.200 0.060 0.000 0.984 227 S HN 0.308 nan 8.310 nan 0.000 0.474 228 I N 3.607 124.200 120.570 0.038 0.000 2.496 228 I HA 0.150 4.319 4.170 -0.001 0.000 0.285 228 I C 0.821 176.994 176.117 0.093 0.000 1.080 228 I CA -0.303 61.048 61.300 0.085 0.000 1.404 228 I CB 0.188 38.209 38.000 0.035 0.000 1.403 228 I HN 0.522 nan 8.210 nan 0.000 0.539 229 N N 4.989 123.780 118.700 0.152 0.000 2.411 229 N HA 0.065 4.804 4.740 -0.001 0.000 0.259 229 N C 1.168 176.703 175.510 0.041 0.000 1.103 229 N CA 0.208 53.276 53.050 0.030 0.000 0.954 229 N CB 1.537 39.959 38.487 -0.108 0.000 1.085 229 N HN 0.801 nan 8.380 nan 0.000 0.485 230 G N 3.600 112.341 108.800 -0.099 0.000 2.476 230 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 230 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 230 G C 0.885 175.737 174.900 -0.079 0.000 1.164 230 G CA 0.905 45.921 45.100 -0.140 0.000 0.768 230 G HN 0.669 nan 8.290 nan 0.000 0.560 231 Y N -0.213 120.114 120.300 0.043 0.000 2.128 231 Y HA -0.112 4.437 4.550 -0.001 0.000 0.284 231 Y C 2.665 178.722 175.900 0.262 0.000 1.154 231 Y CA 1.167 59.358 58.100 0.151 0.000 1.149 231 Y CB -0.910 37.581 38.460 0.053 0.000 0.976 231 Y HN 0.334 nan 8.280 nan 0.000 0.505 232 Y N -0.518 119.907 120.300 0.208 0.000 2.181 232 Y HA -0.287 4.263 4.550 -0.001 0.000 0.288 232 Y C 2.445 178.314 175.900 -0.051 0.000 1.146 232 Y CA 0.600 58.716 58.100 0.027 0.000 1.164 232 Y CB -0.230 38.210 38.460 -0.033 0.000 0.982 232 Y HN 0.121 nan 8.280 nan 0.000 0.515 233 D N 0.649 121.214 120.400 0.275 0.000 2.123 233 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 233 D C 1.975 178.390 176.300 0.192 0.000 0.992 233 D CA 0.947 55.128 54.000 0.302 0.000 0.833 233 D CB -0.225 40.772 40.800 0.327 0.000 0.954 233 D HN 0.181 nan 8.370 nan 0.000 0.455 234 L N 0.804 122.142 121.223 0.190 0.000 2.056 234 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 234 L C 2.234 179.278 176.870 0.290 0.000 1.078 234 L CA 1.805 56.745 54.840 0.167 0.000 0.749 234 L CB -0.680 41.404 42.059 0.041 0.000 0.901 234 L HN 0.081 nan 8.230 nan 0.000 0.433 235 E N -0.562 119.865 120.200 0.378 0.000 2.072 235 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 235 E C 2.276 178.976 176.600 0.167 0.000 0.985 235 E CA 1.375 57.946 56.400 0.285 0.000 0.801 235 E CB -0.154 29.631 29.700 0.142 0.000 0.750 235 E HN 0.578 nan 8.360 nan 0.000 0.452 236 I N 1.301 121.872 120.570 0.001 0.000 2.252 236 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 236 I C 2.425 178.557 176.117 0.024 0.000 1.102 236 I CA 0.681 61.913 61.300 -0.113 0.000 1.385 236 I CB -0.327 37.383 38.000 -0.484 0.000 1.064 236 I HN 0.198 nan 8.210 nan 0.000 0.414 237 N N 0.248 119.003 118.700 0.092 0.000 2.223 237 N HA -0.250 4.490 4.740 -0.001 0.000 0.185 237 N C 1.907 177.481 175.510 0.106 0.000 1.016 237 N CA 1.424 54.539 53.050 0.108 0.000 0.863 237 N CB -0.105 38.454 38.487 0.121 0.000 0.983 237 N HN 0.436 nan 8.380 nan 0.000 0.429 238 Y N 1.440 121.765 120.300 0.041 0.000 2.200 238 Y HA -0.051 4.499 4.550 -0.001 0.000 0.290 238 Y C 2.196 178.097 175.900 0.003 0.000 1.137 238 Y CA 1.196 59.311 58.100 0.026 0.000 1.163 238 Y CB -0.507 37.992 38.460 0.064 0.000 0.988 238 Y HN -0.054 nan 8.280 nan 0.000 0.518 239 L N 0.677 121.904 121.223 0.006 0.000 2.131 239 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 239 L C 2.671 179.494 176.870 -0.078 0.000 1.092 239 L CA 1.728 56.512 54.840 -0.092 0.000 0.759 239 L CB -0.552 41.522 42.059 0.025 0.000 0.903 239 L HN 0.199 nan 8.230 nan 0.000 0.435 240 K N -0.388 119.997 120.400 -0.026 0.000 2.057 240 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 240 K C 2.236 178.880 176.600 0.073 0.000 1.049 240 K CA 1.145 57.456 56.287 0.041 0.000 0.931 240 K CB 0.117 32.644 32.500 0.045 0.000 0.714 240 K HN 0.237 nan 8.250 nan 0.000 0.440 241 Q N 0.614 120.387 119.800 -0.045 0.000 2.050 241 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 241 Q C 2.151 178.090 176.000 -0.102 0.000 0.980 241 Q CA 0.998 56.756 55.803 -0.075 0.000 0.840 241 Q CB -0.213 28.432 28.738 -0.155 0.000 0.898 241 Q HN 0.371 nan 8.270 nan 0.000 0.424 242 I N 0.220 120.633 120.570 -0.261 0.000 2.264 242 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 242 I C 2.279 178.414 176.117 0.031 0.000 1.111 242 I CA 1.169 62.351 61.300 -0.197 0.000 1.382 242 I CB -1.289 36.517 38.000 -0.324 0.000 1.060 242 I HN 0.194 nan 8.210 nan 0.000 0.418 243 Y N 2.321 122.581 120.300 -0.066 0.000 2.097 243 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 243 Y C 2.708 178.616 175.900 0.015 0.000 1.152 243 Y CA 2.002 60.092 58.100 -0.016 0.000 1.136 243 Y CB -0.563 37.886 38.460 -0.019 0.000 0.975 243 Y HN 0.254 nan 8.280 nan 0.000 0.498 244 Q N -1.292 118.491 119.800 -0.028 0.000 2.226 244 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 244 Q C 2.042 178.005 176.000 -0.062 0.000 0.975 244 Q CA 1.608 57.350 55.803 -0.102 0.000 0.866 244 Q CB -0.398 28.368 28.738 0.047 0.000 0.915 244 Q HN 0.572 nan 8.270 nan 0.000 0.440 245 F N 0.748 120.621 119.950 -0.128 0.000 2.149 245 F HA -0.046 4.480 4.527 -0.001 0.000 0.294 245 F C 1.620 177.359 175.800 -0.100 0.000 1.095 245 F CA 0.932 58.878 58.000 -0.090 0.000 1.276 245 F CB 0.029 38.991 39.000 -0.062 0.000 1.023 245 F HN -0.067 nan 8.300 nan 0.000 0.480 246 L N -0.626 120.562 121.223 -0.059 0.000 2.275 246 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 246 L C 2.024 178.755 176.870 -0.232 0.000 1.119 246 L CA 1.327 56.089 54.840 -0.130 0.000 0.790 246 L CB -0.945 41.090 42.059 -0.041 0.000 0.919 246 L HN 0.192 nan 8.230 nan 0.000 0.443 247 T N -1.491 112.875 114.554 -0.313 0.000 2.837 247 T HA -0.004 4.345 4.350 -0.001 0.000 0.242 247 T C 0.456 175.014 174.700 -0.237 0.000 1.044 247 T CA 0.598 62.507 62.100 -0.318 0.000 1.202 247 T CB 0.054 68.634 68.868 -0.481 0.000 0.905 247 T HN 0.186 nan 8.240 nan 0.000 0.413 248 D N 2.163 122.433 120.400 -0.217 0.000 2.590 248 D HA 0.159 4.799 4.640 -0.001 0.000 0.280 248 D C -0.491 175.696 176.300 -0.189 0.000 1.197 248 D CA -0.321 53.581 54.000 -0.162 0.000 0.967 248 D CB 0.443 41.182 40.800 -0.101 0.000 0.987 248 D HN 0.056 nan 8.370 nan 0.000 0.508 249 K N 2.043 122.250 120.400 -0.323 0.000 2.089 249 K HA -0.168 4.151 4.320 -0.001 0.000 0.237 249 K C 0.158 176.653 176.600 -0.174 0.000 1.366 249 K CA 0.439 56.426 56.287 -0.501 0.000 1.409 249 K CB -0.716 31.538 32.500 -0.410 0.000 0.758 249 K HN 0.323 nan 8.250 nan 0.000 0.488 250 N N 3.135 121.838 118.700 0.004 0.000 2.392 250 N HA 0.124 4.863 4.740 -0.001 0.000 0.283 250 N C 1.132 176.817 175.510 0.291 0.000 1.003 250 N CA -0.550 52.576 53.050 0.126 0.000 0.892 250 N CB 0.787 39.330 38.487 0.093 0.000 1.193 250 N HN 0.053 nan 8.380 nan 0.000 0.487 251 I N 2.273 122.970 120.570 0.210 0.000 2.208 251 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 251 I C 1.377 177.590 176.117 0.160 0.000 1.097 251 I CA 1.168 62.585 61.300 0.195 0.000 1.363 251 I CB -0.661 37.409 38.000 0.117 0.000 1.051 251 I HN 0.549 nan 8.210 nan 0.000 0.413 252 D N 0.747 121.218 120.400 0.119 0.000 2.123 252 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 252 D C 2.392 178.737 176.300 0.075 0.000 0.992 252 D CA 1.372 55.422 54.000 0.083 0.000 0.833 252 D CB -0.089 40.749 40.800 0.063 0.000 0.954 252 D HN 0.184 nan 8.370 nan 0.000 0.455 253 S N -0.543 115.220 115.700 0.105 0.000 2.399 253 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 253 S C 1.810 176.390 174.600 -0.034 0.000 1.022 253 S CA 0.506 58.745 58.200 0.066 0.000 0.983 253 S CB -0.317 62.963 63.200 0.133 0.000 0.803 253 S HN 0.353 nan 8.310 nan 0.000 0.480 254 Y N 2.006 122.207 120.300 -0.165 0.000 2.242 254 Y HA -0.006 4.543 4.550 -0.001 0.000 0.291 254 Y C 1.873 177.634 175.900 -0.232 0.000 1.137 254 Y CA 1.110 58.949 58.100 -0.435 0.000 1.181 254 Y CB -0.228 37.809 38.460 -0.706 0.000 0.989 254 Y HN 0.148 nan 8.280 nan 0.000 0.527 255 L N -0.218 121.023 121.223 0.029 0.000 2.056 255 L HA -0.260 4.079 4.340 -0.001 0.000 0.207 255 L C 2.050 178.904 176.870 -0.026 0.000 1.078 255 L CA 1.295 56.150 54.840 0.025 0.000 0.749 255 L CB -0.671 41.420 42.059 0.053 0.000 0.901 255 L HN 0.251 nan 8.230 nan 0.000 0.433 256 N N 0.444 119.126 118.700 -0.030 0.000 2.166 256 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 256 N C 1.869 177.362 175.510 -0.029 0.000 1.019 256 N CA 1.532 54.571 53.050 -0.019 0.000 0.856 256 N CB -0.282 38.201 38.487 -0.008 0.000 0.993 256 N HN 0.326 nan 8.380 nan 0.000 0.426 257 A N 0.852 123.594 122.820 -0.132 0.000 1.873 257 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 257 A C 2.520 180.125 177.584 0.036 0.000 1.186 257 A CA 1.327 53.293 52.037 -0.117 0.000 0.616 257 A CB -0.795 17.915 19.000 -0.484 0.000 0.823 257 A HN 0.098 nan 8.150 nan 0.000 0.442 258 V N 0.959 120.793 119.914 -0.134 0.000 2.407 258 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 258 V C 2.430 178.548 176.094 0.040 0.000 1.055 258 V CA 2.261 64.530 62.300 -0.051 0.000 1.049 258 V CB -1.121 30.659 31.823 -0.071 0.000 0.662 258 V HN 0.739 nan 8.190 nan 0.000 0.455 259 N N 0.430 119.148 118.700 0.030 0.000 2.188 259 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 259 N C 1.580 177.122 175.510 0.052 0.000 1.018 259 N CA 1.519 54.596 53.050 0.044 0.000 0.858 259 N CB -0.235 38.268 38.487 0.027 0.000 0.989 259 N HN 0.496 nan 8.380 nan 0.000 0.426 260 I N -0.059 120.558 120.570 0.078 0.000 2.353 260 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 260 I C 1.934 178.122 176.117 0.119 0.000 1.119 260 I CA 0.582 61.924 61.300 0.070 0.000 1.417 260 I CB -0.139 37.959 38.000 0.162 0.000 1.078 260 I HN 0.170 nan 8.210 nan 0.000 0.421 261 I N 0.950 121.619 120.570 0.164 0.000 2.179 261 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 261 I C 2.381 178.653 176.117 0.258 0.000 1.088 261 I CA 1.711 63.109 61.300 0.163 0.000 1.357 261 I CB -0.531 37.467 38.000 -0.004 0.000 1.051 261 I HN 0.332 nan 8.210 nan 0.000 0.409 262 N N 1.444 120.257 118.700 0.188 0.000 2.060 262 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 262 N C 1.777 177.357 175.510 0.118 0.000 1.028 262 N CA 1.666 54.828 53.050 0.186 0.000 0.861 262 N CB -0.128 38.434 38.487 0.126 0.000 1.029 262 N HN 0.137 nan 8.380 nan 0.000 0.428 263 I N 0.004 120.592 120.570 0.030 0.000 2.315 263 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 263 I C 1.465 177.524 176.117 -0.096 0.000 1.125 263 I CA 1.100 62.350 61.300 -0.082 0.000 1.392 263 I CB -1.194 36.684 38.000 -0.203 0.000 1.065 263 I HN 0.153 nan 8.210 nan 0.000 0.424 264 F N 0.964 120.950 119.950 0.059 0.000 2.234 264 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 264 F C 2.516 178.304 175.800 -0.020 0.000 1.087 264 F CA 1.267 59.295 58.000 0.047 0.000 1.340 264 F CB -0.487 38.544 39.000 0.052 0.000 1.031 264 F HN 0.054 nan 8.300 nan 0.000 0.500 265 K N 0.703 121.159 120.400 0.094 0.000 2.044 265 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 265 K C 2.136 178.657 176.600 -0.132 0.000 1.049 265 K CA 1.111 57.237 56.287 -0.268 0.000 0.945 265 K CB -0.270 31.867 32.500 -0.604 0.000 0.724 265 K HN 0.199 nan 8.250 nan 0.000 0.440 266 I N 2.024 122.560 120.570 -0.056 0.000 2.264 266 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 266 I C 2.181 178.282 176.117 -0.027 0.000 1.111 266 I CA 1.282 62.559 61.300 -0.037 0.000 1.382 266 I CB -0.213 37.776 38.000 -0.019 0.000 1.060 266 I HN 0.319 nan 8.210 nan 0.000 0.418 267 I N -2.219 118.345 120.570 -0.009 0.000 3.684 267 I HA 0.321 4.491 4.170 -0.001 0.000 0.304 267 I C 1.427 177.558 176.117 0.023 0.000 1.278 267 I CA 0.734 62.043 61.300 0.014 0.000 1.272 267 I CB -0.047 37.975 38.000 0.037 0.000 1.029 267 I HN 0.267 nan 8.210 nan 0.000 0.458 268 G N 1.700 110.498 108.800 -0.004 0.000 2.175 268 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 268 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 268 G C 0.202 175.087 174.900 -0.024 0.000 0.982 268 G CA -0.228 44.855 45.100 -0.027 0.000 0.641 268 G HN 0.326 nan 8.290 nan 0.000 0.527 269 K N 0.903 121.323 120.400 0.034 0.000 2.278 269 K HA 0.260 4.580 4.320 -0.001 0.000 0.237 269 K C 1.291 177.873 176.600 -0.030 0.000 1.229 269 K CA -0.046 56.236 56.287 -0.008 0.000 1.155 269 K CB 1.047 33.597 32.500 0.084 0.000 1.590 269 K HN 0.432 nan 8.250 nan 0.000 0.290 270 E N 1.617 121.772 120.200 -0.075 0.000 2.110 270 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 270 E C 0.858 177.413 176.600 -0.076 0.000 0.988 270 E CA 1.557 57.905 56.400 -0.087 0.000 0.804 270 E CB 0.249 29.881 29.700 -0.115 0.000 0.745 270 E HN 0.323 nan 8.360 nan 0.000 0.458 271 D N -0.145 120.185 120.400 -0.117 0.000 2.097 271 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 271 D C 2.105 178.292 176.300 -0.188 0.000 0.989 271 D CA 1.249 55.165 54.000 -0.140 0.000 0.827 271 D CB -0.162 40.547 40.800 -0.153 0.000 0.966 271 D HN 0.305 nan 8.370 nan 0.000 0.456 272 I N 0.754 121.165 120.570 -0.265 0.000 2.179 272 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 272 I C 2.579 178.439 176.117 -0.428 0.000 1.088 272 I CA 0.994 62.028 61.300 -0.443 0.000 1.357 272 I CB -0.378 37.165 38.000 -0.762 0.000 1.051 272 I HN 0.158 nan 8.210 nan 0.000 0.409 273 H N 1.793 120.646 119.070 -0.362 0.000 2.352 273 H HA -0.223 4.333 4.556 -0.001 0.000 0.299 273 H C 2.377 177.586 175.328 -0.198 0.000 1.097 273 H CA 1.941 57.849 56.048 -0.232 0.000 1.311 273 H CB -0.050 29.628 29.762 -0.139 0.000 1.377 273 H HN 0.241 nan 8.280 nan 0.000 0.504 274 R N 0.172 120.618 120.500 -0.089 0.000 2.070 274 R HA -0.133 4.207 4.340 -0.001 0.000 0.233 274 R C 2.788 178.998 176.300 -0.150 0.000 1.137 274 R CA 1.637 57.681 56.100 -0.094 0.000 0.945 274 R CB -0.423 29.835 30.300 -0.069 0.000 0.845 274 R HN 0.284 nan 8.270 nan 0.000 0.430 275 S N 0.265 115.856 115.700 -0.182 0.000 2.370 275 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 275 S C 1.986 176.467 174.600 -0.197 0.000 1.033 275 S CA 1.132 59.228 58.200 -0.175 0.000 1.011 275 S CB -0.201 62.876 63.200 -0.205 0.000 0.852 275 S HN 0.285 nan 8.310 nan 0.000 0.457 276 L N 1.425 122.456 121.223 -0.321 0.000 2.046 276 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 276 L C 2.631 179.353 176.870 -0.247 0.000 1.077 276 L CA 1.307 55.907 54.840 -0.401 0.000 0.747 276 L CB -1.090 40.583 42.059 -0.642 0.000 0.896 276 L HN 0.221 nan 8.230 nan 0.000 0.432 277 V N -0.607 119.165 119.914 -0.236 0.000 2.407 277 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 277 V C 2.392 178.553 176.094 0.111 0.000 1.055 277 V CA 1.591 63.845 62.300 -0.075 0.000 1.049 277 V CB -0.505 31.283 31.823 -0.058 0.000 0.662 277 V HN 0.500 nan 8.190 nan 0.000 0.455 278 E N -0.300 119.990 120.200 0.150 0.000 2.031 278 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 278 E C 2.335 179.020 176.600 0.141 0.000 0.994 278 E CA 1.184 57.783 56.400 0.331 0.000 0.800 278 E CB -0.247 29.564 29.700 0.185 0.000 0.752 278 E HN 0.566 nan 8.360 nan 0.000 0.447 279 E N 1.302 121.531 120.200 0.048 0.000 2.049 279 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 279 E C 2.226 178.853 176.600 0.045 0.000 1.007 279 E CA 1.072 57.495 56.400 0.038 0.000 0.809 279 E CB -0.173 29.541 29.700 0.025 0.000 0.749 279 E HN 0.147 nan 8.360 nan 0.000 0.450 280 L N 1.162 122.415 121.223 0.050 0.000 2.127 280 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 280 L C 2.336 179.194 176.870 -0.020 0.000 1.089 280 L CA 2.161 57.020 54.840 0.030 0.000 0.757 280 L CB -0.888 41.183 42.059 0.020 0.000 0.899 280 L HN 0.093 nan 8.230 nan 0.000 0.434 281 T N -0.354 114.147 114.554 -0.089 0.000 2.674 281 T HA -0.188 4.162 4.350 -0.001 0.000 0.265 281 T C 1.852 176.469 174.700 -0.139 0.000 1.039 281 T CA 1.828 63.792 62.100 -0.228 0.000 1.150 281 T CB -0.134 68.306 68.868 -0.713 0.000 0.864 281 T HN 0.374 nan 8.240 nan 0.000 0.427 282 K N 0.608 120.956 120.400 -0.085 0.000 2.057 282 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 282 K C 2.252 178.861 176.600 0.015 0.000 1.049 282 K CA 1.027 57.301 56.287 -0.022 0.000 0.931 282 K CB -0.287 32.222 32.500 0.015 0.000 0.714 282 K HN 0.226 nan 8.250 nan 0.000 0.440 283 I N 1.489 122.076 120.570 0.030 0.000 2.127 283 I HA -0.269 3.900 4.170 -0.001 0.000 0.241 283 I C 2.248 178.426 176.117 0.102 0.000 1.075 283 I CA 1.513 62.849 61.300 0.061 0.000 1.334 283 I CB -1.162 36.870 38.000 0.053 0.000 1.040 283 I HN 0.085 nan 8.210 nan 0.000 0.405 284 S N 1.033 116.795 115.700 0.103 0.000 2.356 284 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 284 S C 2.265 176.965 174.600 0.166 0.000 1.032 284 S CA 1.355 59.666 58.200 0.185 0.000 1.005 284 S CB -0.438 62.864 63.200 0.169 0.000 0.867 284 S HN 0.555 nan 8.310 nan 0.000 0.449 285 A N 1.746 124.612 122.820 0.076 0.000 1.917 285 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 285 A C 2.038 179.659 177.584 0.061 0.000 1.182 285 A CA 2.047 54.113 52.037 0.048 0.000 0.633 285 A CB -0.570 18.431 19.000 0.002 0.000 0.819 285 A HN 0.503 nan 8.150 nan 0.000 0.448 286 K N -0.609 119.832 120.400 0.068 0.000 2.097 286 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 286 K C 0.888 177.540 176.600 0.087 0.000 1.050 286 K CA 1.343 57.668 56.287 0.064 0.000 0.938 286 K CB -0.031 32.503 32.500 0.057 0.000 0.718 286 K HN 0.342 nan 8.250 nan 0.000 0.442 287 E N 1.215 121.503 120.200 0.148 0.000 2.445 287 E HA -0.007 4.343 4.350 -0.001 0.000 0.189 287 E C -0.526 176.190 176.600 0.192 0.000 1.069 287 E CA 0.113 56.632 56.400 0.198 0.000 0.871 287 E CB 0.470 30.367 29.700 0.328 0.000 0.991 287 E HN 0.137 nan 8.360 nan 0.000 0.481 288 K N 0.071 120.539 120.400 0.114 0.000 3.419 288 K HA -0.201 4.119 4.320 -0.001 0.000 0.272 288 K C -0.679 175.906 176.600 -0.026 0.000 0.973 288 K CA 0.602 56.902 56.287 0.022 0.000 0.749 288 K CB -2.167 30.308 32.500 -0.042 0.000 1.403 288 K HN 0.096 nan 8.250 nan 0.000 0.456 289 F N -0.586 119.380 119.950 0.027 0.000 2.578 289 F HA 0.249 4.776 4.527 -0.000 0.000 0.311 289 F C 0.394 176.192 175.800 -0.003 0.000 1.094 289 F CA -0.581 57.430 58.000 0.019 0.000 0.923 289 F CB 1.903 40.949 39.000 0.075 0.000 1.230 289 F HN -0.080 nan 8.300 nan 0.000 0.450 290 T N 6.228 120.929 114.554 0.244 0.000 2.727 290 T HA 0.308 4.657 4.350 -0.001 0.000 0.298 290 T C -2.406 172.393 174.700 0.165 0.000 0.942 290 T CA -1.088 61.095 62.100 0.138 0.000 0.997 290 T CB 0.547 69.449 68.868 0.057 0.000 0.917 290 T HN 0.225 nan 8.240 nan 0.000 0.487 291 P HA 0.177 nan 4.420 nan 0.000 0.269 291 P C -2.363 175.002 177.300 0.109 0.000 1.209 291 P CA -1.198 61.987 63.100 0.142 0.000 0.776 291 P CB -0.075 31.666 31.700 0.068 0.000 0.876 292 P HA -0.057 nan 4.420 nan 0.000 0.273 292 P C 0.941 178.270 177.300 0.049 0.000 1.258 292 P CA -0.001 63.158 63.100 0.098 0.000 0.802 292 P CB 0.579 32.362 31.700 0.138 0.000 1.040 293 K N 0.993 121.407 120.400 0.025 0.000 2.062 293 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 293 K C 1.601 178.165 176.600 -0.060 0.000 1.051 293 K CA 1.752 58.029 56.287 -0.016 0.000 0.941 293 K CB -1.298 31.191 32.500 -0.017 0.000 0.719 293 K HN 0.484 nan 8.250 nan 0.000 0.440 294 E N 1.552 121.738 120.200 -0.023 0.000 2.501 294 E HA -0.122 4.227 4.350 -0.001 0.000 0.203 294 E C 1.437 178.043 176.600 0.011 0.000 1.072 294 E CA 1.020 57.408 56.400 -0.019 0.000 0.885 294 E CB 0.108 29.853 29.700 0.075 0.000 0.813 294 E HN 0.349 nan 8.360 nan 0.000 0.556 295 V N -4.462 115.460 119.914 0.012 0.000 3.103 295 V HA 0.010 4.130 4.120 -0.001 0.000 0.229 295 V C 2.183 178.330 176.094 0.088 0.000 1.304 295 V CA 0.588 62.954 62.300 0.109 0.000 1.298 295 V CB -0.279 31.600 31.823 0.094 0.000 1.093 295 V HN 0.230 nan 8.190 nan 0.000 0.489 296 T N -0.370 114.207 114.554 0.037 0.000 2.737 296 T HA -0.289 4.061 4.350 -0.001 0.000 0.269 296 T C 1.862 176.605 174.700 0.072 0.000 1.040 296 T CA 2.436 64.573 62.100 0.062 0.000 1.142 296 T CB -0.681 68.201 68.868 0.023 0.000 0.861 296 T HN 0.414 nan 8.240 nan 0.000 0.456 297 M N 1.071 120.637 119.600 -0.056 0.000 2.065 297 M HA -0.029 4.450 4.480 -0.001 0.000 0.259 297 M C 1.968 178.276 176.300 0.013 0.000 1.069 297 M CA 1.571 56.814 55.300 -0.095 0.000 1.110 297 M CB -0.808 31.625 32.600 -0.278 0.000 1.328 297 M HN 0.399 nan 8.290 nan 0.000 0.405 298 Y N -2.176 118.195 120.300 0.119 0.000 2.224 298 Y HA -0.302 4.248 4.550 -0.001 0.000 0.289 298 Y C 2.303 178.268 175.900 0.108 0.000 1.146 298 Y CA 1.292 59.468 58.100 0.127 0.000 1.182 298 Y CB -0.550 38.031 38.460 0.200 0.000 0.983 298 Y HN 0.335 nan 8.280 nan 0.000 0.524 299 Y N 0.998 121.395 120.300 0.162 0.000 2.130 299 Y HA -0.240 4.310 4.550 -0.001 0.000 0.287 299 Y C 2.579 178.516 175.900 0.061 0.000 1.124 299 Y CA 1.892 60.044 58.100 0.085 0.000 1.118 299 Y CB -0.438 38.053 38.460 0.053 0.000 0.994 299 Y HN 0.124 nan 8.280 nan 0.000 0.497 300 E N 0.518 120.875 120.200 0.261 0.000 2.130 300 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 300 E C 0.480 177.110 176.600 0.050 0.000 0.998 300 E CA 0.855 57.345 56.400 0.150 0.000 0.806 300 E CB -0.243 29.533 29.700 0.126 0.000 0.738 300 E HN 0.441 nan 8.360 nan 0.000 0.459 301 N N 0.000 118.736 118.700 0.060 0.000 1.763 301 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 301 N CA 0.000 53.076 53.050 0.043 0.000 0.885 301 N CB 0.000 38.538 38.487 0.085 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667