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 3eap_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGMWDQR LVRLALLQHL RAFYGIKVXX XXXXXXXXXX XXXXXXXGGK DATA SEQUENCE IFGVPFNALP HSAVPEYGHI PSFLVDACTS LEDHIHTXXX XXXXXSVIRL DATA SEQUENCE KALKNKVDHG XXXXXSAPPC DIAGLLKQFF RELPEPILPA DLHEALLKAQ DATA SEQUENCE QLGTEEKNKA TLLLSCLLAD HTVHVLRYFF NFLRNVSLRS SENKMDSSNL DATA SEQUENCE AVIFAPNLLQ TSEGHEKMSS NTEKKLRLQA AVVQTLIDYA SDIGRVPDFI DATA SEQUENCE LEKIPAM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.896 176.870 0.043 0.000 1.165 -4 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 -4 L CB 0.000 42.092 42.059 0.054 0.000 0.961 -3 Y N 0.155 120.537 120.300 0.136 0.000 2.145 -3 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 -3 Y C 2.296 178.319 175.900 0.205 0.000 1.145 -3 Y CA 2.156 60.341 58.100 0.142 0.000 1.148 -3 Y CB -0.330 38.202 38.460 0.121 0.000 0.981 -3 Y HN 0.453 nan 8.280 nan 0.000 0.507 -2 F N 1.730 121.843 119.950 0.272 0.000 2.120 -2 F HA -0.315 4.212 4.527 0.000 0.000 0.300 -2 F C 2.418 178.439 175.800 0.369 0.000 1.095 -2 F CA 2.213 60.371 58.000 0.264 0.000 1.249 -2 F CB -0.644 38.477 39.000 0.201 0.000 0.995 -2 F HN 0.315 nan 8.300 nan 0.000 0.480 -1 Q N -0.968 118.913 119.800 0.134 0.000 2.378 -1 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 -1 Q C 2.171 178.278 176.000 0.178 0.000 0.954 -1 Q CA 1.022 56.853 55.803 0.047 0.000 0.901 -1 Q CB -1.001 27.725 28.738 -0.021 0.000 0.981 -1 Q HN 0.417 nan 8.270 nan 0.000 0.483 0 G N 1.276 110.183 108.800 0.177 0.000 2.559 0 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 0 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 0 G C 1.320 176.286 174.900 0.111 0.000 1.126 0 G CA 0.196 45.392 45.100 0.160 0.000 0.778 0 G HN 0.274 nan 8.290 nan 0.000 0.543 1 M N -0.477 119.172 119.600 0.082 0.000 2.618 1 M HA 0.201 4.681 4.480 0.000 0.000 0.240 1 M C 0.138 176.213 176.300 -0.374 0.000 1.123 1 M CA 0.279 55.473 55.300 -0.176 0.000 1.060 1 M CB 0.191 32.574 32.600 -0.361 0.000 1.535 1 M HN 0.152 nan 8.290 nan 0.000 0.507 2 W N 0.910 122.133 121.300 -0.128 0.000 2.689 2 W HA 0.224 4.884 4.660 0.000 0.000 0.340 2 W C -0.317 176.165 176.519 -0.062 0.000 1.060 2 W CA -1.107 56.175 57.345 -0.105 0.000 1.218 2 W CB 0.954 30.331 29.460 -0.139 0.000 1.410 2 W HN -0.110 nan 8.180 nan 0.000 0.528 3 D N 2.262 122.749 120.400 0.144 0.000 2.389 3 D HA 0.038 4.678 4.640 0.000 0.000 0.263 3 D C 1.332 177.696 176.300 0.106 0.000 1.255 3 D CA 0.706 54.761 54.000 0.091 0.000 0.914 3 D CB 1.509 42.345 40.800 0.059 0.000 1.116 3 D HN 0.600 nan 8.370 nan 0.000 0.502 4 Q N 3.772 123.620 119.800 0.080 0.000 2.181 4 Q HA -0.266 4.074 4.340 0.000 0.000 0.205 4 Q C 2.391 178.415 176.000 0.041 0.000 0.980 4 Q CA 2.618 58.457 55.803 0.059 0.000 0.862 4 Q CB -1.034 27.734 28.738 0.050 0.000 0.905 4 Q HN 0.759 nan 8.270 nan 0.000 0.429 5 R N -0.271 120.254 120.500 0.041 0.000 2.094 5 R HA 0.102 4.443 4.340 0.000 0.000 0.239 5 R C 2.782 179.101 176.300 0.032 0.000 1.137 5 R CA 3.044 59.164 56.100 0.032 0.000 0.943 5 R CB -2.006 28.312 30.300 0.030 0.000 0.850 5 R HN 1.233 nan 8.270 nan 0.000 0.433 6 L N -0.217 121.032 121.223 0.044 0.000 2.109 6 L HA 0.155 4.495 4.340 0.000 0.000 0.207 6 L C 2.903 179.786 176.870 0.021 0.000 1.086 6 L CA 2.023 56.890 54.840 0.044 0.000 0.760 6 L CB -1.273 40.830 42.059 0.073 0.000 0.910 6 L HN 0.366 nan 8.230 nan 0.000 0.437 7 V N -0.159 119.765 119.914 0.015 0.000 2.392 7 V HA -0.291 3.829 4.120 0.000 0.000 0.249 7 V C 2.934 179.000 176.094 -0.046 0.000 1.059 7 V CA 2.287 64.555 62.300 -0.053 0.000 1.051 7 V CB -0.763 31.022 31.823 -0.063 0.000 0.658 7 V HN 0.844 nan 8.190 nan 0.000 0.455 8 R N 0.485 120.978 120.500 -0.012 0.000 2.066 8 R HA -0.045 4.295 4.340 0.000 0.000 0.232 8 R C 2.064 178.369 176.300 0.007 0.000 1.131 8 R CA 1.662 57.760 56.100 -0.002 0.000 0.955 8 R CB -0.876 29.431 30.300 0.011 0.000 0.851 8 R HN 0.474 nan 8.270 nan 0.000 0.432 9 L N 0.022 121.252 121.223 0.013 0.000 2.042 9 L HA -0.141 4.199 4.340 0.000 0.000 0.210 9 L C 2.514 179.398 176.870 0.023 0.000 1.076 9 L CA 1.621 56.473 54.840 0.021 0.000 0.749 9 L CB -0.723 41.350 42.059 0.023 0.000 0.893 9 L HN 0.329 nan 8.230 nan 0.000 0.432 10 A N -0.110 122.714 122.820 0.006 0.000 1.930 10 A HA -0.115 4.206 4.320 0.000 0.000 0.217 10 A C 2.267 179.861 177.584 0.016 0.000 1.175 10 A CA 1.205 53.243 52.037 0.002 0.000 0.627 10 A CB -0.596 18.376 19.000 -0.046 0.000 0.815 10 A HN 0.331 nan 8.150 nan 0.000 0.443 11 L N -0.686 120.532 121.223 -0.009 0.000 2.017 11 L HA -0.190 4.150 4.340 0.000 0.000 0.208 11 L C 2.546 179.470 176.870 0.090 0.000 1.073 11 L CA 1.227 56.077 54.840 0.016 0.000 0.745 11 L CB -0.501 41.548 42.059 -0.015 0.000 0.894 11 L HN 0.366 nan 8.230 nan 0.000 0.432 12 L N -0.918 120.345 121.223 0.066 0.000 2.083 12 L HA -0.210 4.130 4.340 0.000 0.000 0.209 12 L C 2.756 179.679 176.870 0.088 0.000 1.083 12 L CA 0.929 55.814 54.840 0.075 0.000 0.752 12 L CB -0.516 41.574 42.059 0.051 0.000 0.899 12 L HN 0.369 nan 8.230 nan 0.000 0.433 13 Q N -0.459 119.392 119.800 0.085 0.000 2.079 13 Q HA -0.248 4.093 4.340 0.000 0.000 0.200 13 Q C 2.186 178.251 176.000 0.109 0.000 0.974 13 Q CA 1.586 57.439 55.803 0.083 0.000 0.840 13 Q CB -0.219 28.561 28.738 0.071 0.000 0.898 13 Q HN 0.576 nan 8.270 nan 0.000 0.430 14 H N 0.063 119.166 119.070 0.056 0.000 2.423 14 H HA -0.021 4.535 4.556 0.000 0.000 0.297 14 H C 2.086 177.486 175.328 0.120 0.000 1.075 14 H CA 0.987 57.075 56.048 0.067 0.000 1.342 14 H CB 0.153 29.950 29.762 0.059 0.000 1.395 14 H HN 0.209 nan 8.280 nan 0.000 0.530 15 L N 0.222 121.572 121.223 0.211 0.000 2.141 15 L HA -0.160 4.180 4.340 0.000 0.000 0.209 15 L C 3.302 180.272 176.870 0.167 0.000 1.094 15 L CA 1.394 56.390 54.840 0.259 0.000 0.763 15 L CB -0.314 41.879 42.059 0.224 0.000 0.908 15 L HN 0.253 nan 8.230 nan 0.000 0.437 16 R N -0.149 120.406 120.500 0.092 0.000 2.057 16 R HA 0.141 4.481 4.340 0.000 0.000 0.224 16 R C 2.306 178.613 176.300 0.012 0.000 1.136 16 R CA 1.147 57.281 56.100 0.057 0.000 0.968 16 R CB -1.483 28.844 30.300 0.046 0.000 0.863 16 R HN 0.390 nan 8.270 nan 0.000 0.433 17 A N -0.607 122.205 122.820 -0.012 0.000 1.908 17 A HA 0.023 4.344 4.320 0.000 0.000 0.218 17 A C 2.149 179.666 177.584 -0.111 0.000 1.181 17 A CA 1.610 53.622 52.037 -0.042 0.000 0.627 17 A CB -0.457 18.536 19.000 -0.011 0.000 0.818 17 A HN 0.584 nan 8.150 nan 0.000 0.445 18 F N -3.031 116.657 119.950 -0.437 0.000 2.505 18 F HA 0.219 4.746 4.527 0.000 0.000 0.289 18 F C 1.272 176.680 175.800 -0.653 0.000 1.101 18 F CA 0.674 58.250 58.000 -0.707 0.000 1.446 18 F CB 0.575 38.780 39.000 -1.324 0.000 1.123 18 F HN 0.238 nan 8.300 nan 0.000 0.564 19 Y N -1.245 119.062 120.300 0.013 0.000 2.499 19 Y HA 0.380 4.930 4.550 0.001 0.000 0.253 19 Y C 1.715 177.610 175.900 -0.009 0.000 1.105 19 Y CA -0.193 57.910 58.100 0.005 0.000 1.240 19 Y CB 0.328 38.831 38.460 0.071 0.000 1.289 19 Y HN -0.016 nan 8.280 nan 0.000 0.534 20 G N 1.240 110.104 108.800 0.107 0.000 2.168 20 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 20 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 20 G C 0.113 175.061 174.900 0.080 0.000 0.977 20 G CA 0.271 45.411 45.100 0.066 0.000 0.659 20 G HN 0.310 nan 8.290 nan 0.000 0.533 21 I N 1.598 122.241 120.570 0.122 0.000 2.347 21 I HA 0.504 4.674 4.170 0.000 0.000 0.294 21 I C 0.888 177.055 176.117 0.084 0.000 1.090 21 I CA 0.562 61.921 61.300 0.099 0.000 1.314 21 I CB 0.672 38.740 38.000 0.114 0.000 1.423 21 I HN 0.286 nan 8.210 nan 0.000 0.503 22 K N 6.360 126.796 120.400 0.061 0.000 2.185 22 K HA 0.732 5.052 4.320 0.000 0.000 0.269 22 K C -0.654 175.974 176.600 0.046 0.000 0.987 22 K CA -0.486 55.831 56.287 0.051 0.000 0.865 22 K CB 1.402 33.925 32.500 0.038 0.000 1.090 22 K HN 0.387 nan 8.250 nan 0.000 0.450 44 G N -0.148 108.670 108.800 0.031 0.000 2.532 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 44 G C 0.913 175.825 174.900 0.021 0.000 1.349 44 G CA 0.897 46.019 45.100 0.036 0.000 1.038 44 G HN 0.705 nan 8.290 nan 0.000 0.518 45 K N -1.311 119.095 120.400 0.010 0.000 2.361 45 K HA 0.353 4.673 4.320 0.000 0.000 0.196 45 K C 1.665 178.223 176.600 -0.069 0.000 1.039 45 K CA 0.810 57.085 56.287 -0.020 0.000 1.001 45 K CB -0.160 32.331 32.500 -0.015 0.000 0.795 45 K HN 0.376 nan 8.250 nan 0.000 0.495 46 I N -1.293 119.204 120.570 -0.123 0.000 3.632 46 I HA 0.313 4.483 4.170 0.000 0.000 0.246 46 I C 0.152 176.068 176.117 -0.335 0.000 1.125 46 I CA -0.347 60.752 61.300 -0.335 0.000 1.519 46 I CB -0.657 36.927 38.000 -0.693 0.000 1.555 46 I HN 0.178 nan 8.210 nan 0.000 0.452 47 F N 1.812 121.694 119.950 -0.114 0.000 2.495 47 F HA 0.437 4.964 4.527 0.000 0.000 0.365 47 F C 1.540 177.289 175.800 -0.084 0.000 1.090 47 F CA 0.986 58.921 58.000 -0.108 0.000 1.235 47 F CB 0.424 39.358 39.000 -0.109 0.000 1.119 47 F HN 0.443 nan 8.300 nan 0.000 0.562 48 G N 1.549 110.382 108.800 0.054 0.000 2.199 48 G HA2 -0.252 3.709 3.960 0.000 0.000 0.254 48 G HA3 -0.252 3.709 3.960 0.000 0.000 0.254 48 G C -0.124 174.767 174.900 -0.015 0.000 0.982 48 G CA -0.060 45.047 45.100 0.012 0.000 0.632 48 G HN 0.573 nan 8.290 nan 0.000 0.529 49 V N 2.465 122.362 119.914 -0.027 0.000 2.614 49 V HA 0.400 4.520 4.120 0.000 0.000 0.291 49 V C -1.440 174.642 176.094 -0.021 0.000 1.049 49 V CA -1.214 61.073 62.300 -0.022 0.000 1.038 49 V CB 1.225 33.037 31.823 -0.018 0.000 0.980 49 V HN 0.132 nan 8.190 nan 0.000 0.481 50 P HA 0.031 nan 4.420 nan 0.000 0.263 50 P C 0.601 177.883 177.300 -0.031 0.000 1.195 50 P CA 0.008 63.071 63.100 -0.061 0.000 0.762 50 P CB 0.148 31.787 31.700 -0.101 0.000 0.799 51 F N 3.493 123.472 119.950 0.049 0.000 2.269 51 F HA -0.213 4.314 4.527 0.001 0.000 0.301 51 F C 1.632 177.609 175.800 0.295 0.000 1.082 51 F CA 1.122 59.202 58.000 0.133 0.000 1.360 51 F CB -1.231 37.856 39.000 0.145 0.000 1.041 51 F HN 0.179 nan 8.300 nan 0.000 0.512 52 N N 2.158 120.720 118.700 -0.230 0.000 2.309 52 N HA -0.130 4.610 4.740 0.000 0.000 0.182 52 N C 1.522 177.096 175.510 0.107 0.000 1.018 52 N CA 1.435 54.489 53.050 0.006 0.000 0.876 52 N CB -0.865 37.451 38.487 -0.285 0.000 0.972 52 N HN 0.469 nan 8.380 nan 0.000 0.434 53 A N 0.268 123.122 122.820 0.057 0.000 2.251 53 A HA 0.304 4.625 4.320 0.000 0.000 0.209 53 A C 1.041 178.684 177.584 0.098 0.000 1.187 53 A CA -0.342 51.722 52.037 0.044 0.000 0.823 53 A CB -0.239 18.757 19.000 -0.007 0.000 0.846 53 A HN 0.228 nan 8.150 nan 0.000 0.486 54 L N 0.081 121.406 121.223 0.170 0.000 2.456 54 L HA 0.289 4.629 4.340 0.000 0.000 0.257 54 L C -2.253 174.698 176.870 0.136 0.000 1.162 54 L CA -2.198 52.699 54.840 0.095 0.000 0.808 54 L CB 0.136 42.215 42.059 0.034 0.000 1.136 54 L HN -0.036 nan 8.230 nan 0.000 0.466 55 P HA 0.053 nan 4.420 nan 0.000 0.262 55 P C -1.226 176.085 177.300 0.018 0.000 1.199 55 P CA 0.308 63.449 63.100 0.067 0.000 0.763 55 P CB 0.233 31.943 31.700 0.016 0.000 0.790 56 H N 0.137 119.243 119.070 0.061 0.000 2.502 56 H HA 0.553 5.109 4.556 0.000 0.000 0.338 56 H C 0.029 175.418 175.328 0.101 0.000 1.155 56 H CA -0.109 56.000 56.048 0.100 0.000 1.237 56 H CB 1.212 31.066 29.762 0.154 0.000 1.534 56 H HN 0.220 nan 8.280 nan 0.000 0.523 57 S N 0.893 116.702 115.700 0.182 0.000 2.502 57 S HA 0.574 5.044 4.470 0.000 0.000 0.304 57 S C -0.411 174.260 174.600 0.118 0.000 1.097 57 S CA -0.891 57.383 58.200 0.124 0.000 1.045 57 S CB 1.542 64.746 63.200 0.007 0.000 1.019 57 S HN 0.851 nan 8.310 nan 0.000 0.481 58 A N 2.937 125.806 122.820 0.081 0.000 2.545 58 A HA 0.447 4.768 4.320 0.000 0.000 0.253 58 A C -0.177 177.342 177.584 -0.109 0.000 1.074 58 A CA -0.048 51.848 52.037 -0.235 0.000 0.760 58 A CB -0.291 18.570 19.000 -0.232 0.000 1.005 58 A HN 0.650 nan 8.150 nan 0.000 0.506 59 V N 6.369 126.221 119.914 -0.103 0.000 2.540 59 V HA 0.435 4.556 4.120 0.000 0.000 0.302 59 V C -2.150 173.977 176.094 0.056 0.000 1.035 59 V CA -1.564 60.747 62.300 0.017 0.000 0.873 59 V CB 1.898 33.752 31.823 0.052 0.000 0.992 59 V HN 0.868 nan 8.190 nan 0.000 0.428 60 P HA 0.339 nan 4.420 nan 0.000 0.275 60 P C 0.455 177.762 177.300 0.010 0.000 1.228 60 P CA 0.985 64.100 63.100 0.025 0.000 0.786 60 P CB 0.875 32.589 31.700 0.025 0.000 0.927 61 E N 0.139 120.272 120.200 -0.111 0.000 3.547 61 E HA -0.286 4.064 4.350 0.000 0.000 0.300 61 E C -0.091 176.172 176.600 -0.563 0.000 0.857 61 E CA 2.110 58.331 56.400 -0.299 0.000 1.039 61 E CB -3.159 26.345 29.700 -0.326 0.000 1.524 61 E HN 0.710 nan 8.360 nan 0.000 0.457 62 Y N -1.607 118.684 120.300 -0.015 0.000 2.441 62 Y HA 0.462 5.012 4.550 0.000 0.000 0.266 62 Y C 2.099 177.953 175.900 -0.078 0.000 1.093 62 Y CA 1.289 59.394 58.100 0.009 0.000 1.246 62 Y CB 1.354 39.923 38.460 0.181 0.000 1.262 62 Y HN 1.190 nan 8.280 nan 0.000 0.518 63 G N 0.304 109.107 108.800 0.005 0.000 2.475 63 G HA2 -0.230 3.730 3.960 0.000 0.000 0.223 63 G HA3 -0.230 3.730 3.960 0.000 0.000 0.223 63 G C -1.174 173.665 174.900 -0.101 0.000 1.201 63 G CA -0.541 44.515 45.100 -0.073 0.000 0.962 63 G HN 0.311 nan 8.290 nan 0.000 0.586 64 H N 0.415 119.587 119.070 0.171 0.000 2.552 64 H HA 0.654 5.210 4.556 0.000 0.000 0.311 64 H C 0.376 175.922 175.328 0.364 0.000 1.071 64 H CA -0.370 55.813 56.048 0.224 0.000 1.307 64 H CB 0.997 30.869 29.762 0.183 0.000 1.416 64 H HN 0.506 nan 8.280 nan 0.000 0.464 65 I N 4.379 125.125 120.570 0.294 0.000 2.608 65 I HA 0.274 4.444 4.170 0.000 0.000 0.295 65 I C -2.459 173.609 176.117 -0.082 0.000 1.049 65 I CA -3.120 58.236 61.300 0.093 0.000 1.063 65 I CB 1.794 39.556 38.000 -0.396 0.000 1.248 65 I HN 0.359 nan 8.210 nan 0.000 0.424 66 P HA 0.067 nan 4.420 nan 0.000 0.264 66 P C 0.660 177.768 177.300 -0.320 0.000 1.183 66 P CA 0.448 63.241 63.100 -0.511 0.000 0.763 66 P CB 0.566 32.073 31.700 -0.322 0.000 0.807 67 S N 2.612 118.175 115.700 -0.229 0.000 2.382 67 S HA -0.176 4.294 4.470 0.000 0.000 0.228 67 S C 1.473 175.958 174.600 -0.191 0.000 1.027 67 S CA 0.908 59.010 58.200 -0.162 0.000 0.991 67 S CB -1.016 62.135 63.200 -0.081 0.000 0.823 67 S HN 0.567 nan 8.310 nan 0.000 0.469 68 F N 2.543 122.292 119.950 -0.334 0.000 2.120 68 F HA -0.134 4.393 4.527 0.000 0.000 0.300 68 F C 1.794 177.312 175.800 -0.469 0.000 1.095 68 F CA 1.264 59.017 58.000 -0.411 0.000 1.249 68 F CB -0.412 38.244 39.000 -0.573 0.000 0.995 68 F HN 0.102 nan 8.300 nan 0.000 0.480 69 L N -0.656 120.182 121.223 -0.642 0.000 2.005 69 L HA -0.214 4.126 4.340 0.000 0.000 0.207 69 L C 2.460 179.061 176.870 -0.449 0.000 1.072 69 L CA 1.292 55.741 54.840 -0.651 0.000 0.744 69 L CB -0.866 40.922 42.059 -0.451 0.000 0.895 69 L HN 0.036 nan 8.230 nan 0.000 0.433 70 V N 0.097 119.773 119.914 -0.396 0.000 2.252 70 V HA -0.343 3.778 4.120 0.000 0.000 0.249 70 V C 2.096 178.062 176.094 -0.215 0.000 1.056 70 V CA 2.172 64.318 62.300 -0.257 0.000 1.022 70 V CB -0.573 31.097 31.823 -0.256 0.000 0.641 70 V HN 0.472 nan 8.190 nan 0.000 0.445 71 D N 0.000 120.232 120.400 -0.281 0.000 2.183 71 D HA -0.040 4.600 4.640 0.000 0.000 0.203 71 D C 2.187 178.299 176.300 -0.313 0.000 0.969 71 D CA 1.450 55.304 54.000 -0.243 0.000 0.842 71 D CB -0.329 40.355 40.800 -0.193 0.000 0.957 71 D HN 0.449 nan 8.370 nan 0.000 0.484 72 A N 0.443 122.946 122.820 -0.529 0.000 1.877 72 A HA -0.173 4.147 4.320 0.000 0.000 0.216 72 A C 2.508 179.845 177.584 -0.412 0.000 1.186 72 A CA 1.283 52.999 52.037 -0.534 0.000 0.620 72 A CB -0.932 17.526 19.000 -0.903 0.000 0.822 72 A HN 0.341 nan 8.150 nan 0.000 0.443 73 C N -1.209 117.793 119.300 -0.498 0.000 2.446 73 C HA -0.048 4.412 4.460 0.000 0.000 0.277 73 C C 3.003 177.764 174.990 -0.382 0.000 1.275 73 C CA 1.461 60.038 59.018 -0.735 0.000 1.727 73 C CB -1.454 25.827 27.740 -0.766 0.000 2.010 73 C HN 0.629 nan 8.230 nan 0.000 0.486 74 T N 0.759 115.184 114.554 -0.215 0.000 2.833 74 T HA -0.132 4.218 4.350 0.000 0.000 0.269 74 T C 1.935 176.568 174.700 -0.111 0.000 1.054 74 T CA 1.808 63.840 62.100 -0.113 0.000 1.135 74 T CB -0.231 68.593 68.868 -0.074 0.000 0.869 74 T HN 0.548 nan 8.240 nan 0.000 0.466 75 S N 0.872 116.495 115.700 -0.128 0.000 2.436 75 S HA 0.199 4.669 4.470 0.000 0.000 0.228 75 S C 1.787 176.330 174.600 -0.094 0.000 1.014 75 S CA 0.472 58.621 58.200 -0.085 0.000 0.950 75 S CB -0.146 63.026 63.200 -0.047 0.000 0.784 75 S HN 0.389 nan 8.310 nan 0.000 0.504 76 L N 1.358 122.547 121.223 -0.056 0.000 2.509 76 L HA 0.090 4.430 4.340 0.000 0.000 0.222 76 L C 2.842 179.727 176.870 0.025 0.000 1.123 76 L CA 0.805 55.680 54.840 0.058 0.000 0.856 76 L CB -0.805 41.379 42.059 0.208 0.000 0.985 76 L HN 0.396 nan 8.230 nan 0.000 0.456 77 E N 0.761 120.948 120.200 -0.021 0.000 2.130 77 E HA -0.316 4.035 4.350 0.000 0.000 0.196 77 E C 1.711 178.268 176.600 -0.073 0.000 0.998 77 E CA 1.926 58.327 56.400 0.001 0.000 0.806 77 E CB -1.252 28.433 29.700 -0.025 0.000 0.738 77 E HN 0.712 nan 8.360 nan 0.000 0.459 78 D N -1.028 119.214 120.400 -0.264 0.000 2.349 78 D HA 0.128 4.768 4.640 0.000 0.000 0.215 78 D C 1.351 177.587 176.300 -0.105 0.000 1.016 78 D CA 0.704 54.551 54.000 -0.255 0.000 0.870 78 D CB -0.547 40.045 40.800 -0.348 0.000 0.917 78 D HN 0.824 nan 8.370 nan 0.000 0.524 79 H N -1.442 117.685 119.070 0.095 0.000 2.923 79 H HA 0.388 4.945 4.556 0.001 0.000 0.268 79 H C 1.695 176.912 175.328 -0.186 0.000 1.148 79 H CA -0.486 55.517 56.048 -0.074 0.000 1.146 79 H CB 0.799 30.517 29.762 -0.073 0.000 1.607 79 H HN 0.212 nan 8.280 nan 0.000 0.566 80 I N 2.273 122.871 120.570 0.046 0.000 2.381 80 I HA -0.343 3.827 4.170 0.000 0.000 0.255 80 I C 2.681 178.785 176.117 -0.022 0.000 1.140 80 I CA 1.491 62.788 61.300 -0.005 0.000 1.404 80 I CB -0.310 37.678 38.000 -0.020 0.000 1.075 80 I HN 0.651 nan 8.210 nan 0.000 0.433 81 H N 0.634 119.723 119.070 0.031 0.000 2.423 81 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 81 H C 1.382 176.727 175.328 0.028 0.000 1.075 81 H CA 1.065 57.125 56.048 0.021 0.000 1.342 81 H CB -1.229 28.548 29.762 0.026 0.000 1.395 81 H HN 0.317 nan 8.280 nan 0.000 0.530 92 V N 0.065 119.972 119.914 -0.012 0.000 3.217 92 V HA 0.213 4.333 4.120 0.000 0.000 0.264 92 V C 2.319 178.400 176.094 -0.022 0.000 1.135 92 V CA 1.714 64.002 62.300 -0.019 0.000 1.142 92 V CB -1.372 30.438 31.823 -0.023 0.000 0.754 92 V HN 1.593 nan 8.190 nan 0.000 0.484 93 I N 0.904 121.464 120.570 -0.016 0.000 2.233 93 I HA 0.044 4.214 4.170 0.000 0.000 0.243 93 I C 2.768 178.878 176.117 -0.013 0.000 1.093 93 I CA 2.269 63.560 61.300 -0.016 0.000 1.380 93 I CB -1.050 36.943 38.000 -0.012 0.000 1.067 93 I HN 0.435 nan 8.210 nan 0.000 0.413 94 R N -0.155 120.340 120.500 -0.008 0.000 2.092 94 R HA -0.128 4.212 4.340 0.000 0.000 0.231 94 R C 2.252 178.552 176.300 -0.001 0.000 1.119 94 R CA 1.527 57.626 56.100 -0.002 0.000 0.970 94 R CB -0.409 29.891 30.300 0.001 0.000 0.864 94 R HN 0.558 nan 8.270 nan 0.000 0.440 95 L N 1.669 122.889 121.223 -0.005 0.000 2.017 95 L HA -0.133 4.207 4.340 0.000 0.000 0.208 95 L C 2.685 179.541 176.870 -0.023 0.000 1.073 95 L CA 2.739 57.576 54.840 -0.005 0.000 0.745 95 L CB -0.781 41.273 42.059 -0.009 0.000 0.894 95 L HN 0.208 nan 8.230 nan 0.000 0.432 96 K N -0.541 119.836 120.400 -0.038 0.000 2.097 96 K HA 0.000 4.320 4.320 0.000 0.000 0.206 96 K C 2.168 178.743 176.600 -0.041 0.000 1.049 96 K CA 1.576 57.828 56.287 -0.059 0.000 0.933 96 K CB -1.597 30.870 32.500 -0.054 0.000 0.717 96 K HN 0.617 nan 8.250 nan 0.000 0.442 97 A N 0.617 123.426 122.820 -0.019 0.000 1.877 97 A HA 0.025 4.345 4.320 0.000 0.000 0.216 97 A C 2.419 180.009 177.584 0.009 0.000 1.186 97 A CA 1.749 53.783 52.037 -0.005 0.000 0.620 97 A CB -0.446 18.555 19.000 0.001 0.000 0.822 97 A HN 0.542 nan 8.150 nan 0.000 0.443 98 L N -0.099 121.135 121.223 0.018 0.000 2.056 98 L HA -0.064 4.277 4.340 0.000 0.000 0.207 98 L C 2.814 179.725 176.870 0.069 0.000 1.078 98 L CA 2.922 57.791 54.840 0.048 0.000 0.749 98 L CB -0.759 41.336 42.059 0.060 0.000 0.901 98 L HN 0.415 nan 8.230 nan 0.000 0.433 99 K N -0.563 119.850 120.400 0.022 0.000 2.032 99 K HA -0.213 4.107 4.320 0.000 0.000 0.209 99 K C 1.936 178.554 176.600 0.029 0.000 1.048 99 K CA 1.961 58.234 56.287 -0.024 0.000 0.927 99 K CB -1.465 30.866 32.500 -0.281 0.000 0.712 99 K HN 0.553 nan 8.250 nan 0.000 0.441 100 N N 0.149 118.848 118.700 -0.003 0.000 2.166 100 N HA -0.108 4.632 4.740 0.000 0.000 0.186 100 N C 2.317 177.855 175.510 0.046 0.000 1.019 100 N CA 2.264 55.324 53.050 0.017 0.000 0.856 100 N CB -0.335 38.151 38.487 -0.002 0.000 0.993 100 N HN 0.686 nan 8.380 nan 0.000 0.426 101 K N 0.942 121.372 120.400 0.050 0.000 2.025 101 K HA 0.021 4.341 4.320 0.000 0.000 0.207 101 K C 2.327 178.971 176.600 0.074 0.000 1.049 101 K CA 1.411 57.730 56.287 0.053 0.000 0.933 101 K CB -1.200 31.329 32.500 0.049 0.000 0.714 101 K HN 0.048 nan 8.250 nan 0.000 0.438 102 V N 2.057 122.039 119.914 0.114 0.000 2.343 102 V HA -0.257 3.863 4.120 0.000 0.000 0.247 102 V C 2.263 178.419 176.094 0.104 0.000 1.051 102 V CA 2.181 64.562 62.300 0.136 0.000 1.036 102 V CB -0.470 31.494 31.823 0.235 0.000 0.654 102 V HN 0.598 nan 8.190 nan 0.000 0.451 103 D N -0.441 120.054 120.400 0.158 0.000 2.178 103 D HA -0.133 4.508 4.640 0.000 0.000 0.201 103 D C 2.212 178.548 176.300 0.060 0.000 0.980 103 D CA 1.684 55.763 54.000 0.132 0.000 0.842 103 D CB -0.085 40.828 40.800 0.189 0.000 0.948 103 D HN 0.729 nan 8.370 nan 0.000 0.472 104 H N -1.092 118.009 119.070 0.052 0.000 2.436 104 H HA 0.447 5.003 4.556 0.000 0.000 0.294 104 H C 1.431 176.775 175.328 0.026 0.000 1.048 104 H CA 1.543 57.611 56.048 0.033 0.000 1.353 104 H CB -0.338 29.441 29.762 0.029 0.000 1.414 104 H HN 0.403 nan 8.280 nan 0.000 0.536 112 A N 2.206 125.055 122.820 0.048 0.000 2.429 112 A HA 0.583 4.903 4.320 0.000 0.000 0.242 112 A C -2.452 175.150 177.584 0.031 0.000 1.088 112 A CA -0.455 51.608 52.037 0.043 0.000 0.784 112 A CB -0.841 18.192 19.000 0.055 0.000 1.038 112 A HN 0.290 nan 8.150 nan 0.000 0.501 113 P HA 0.203 nan 4.420 nan 0.000 0.271 113 P C -2.059 175.240 177.300 -0.002 0.000 1.216 113 P CA -1.108 61.982 63.100 -0.015 0.000 0.776 113 P CB 0.137 31.831 31.700 -0.011 0.000 0.881 114 P HA -0.164 nan 4.420 nan 0.000 0.216 114 P C 1.562 178.893 177.300 0.052 0.000 1.153 114 P CA 1.465 64.580 63.100 0.026 0.000 0.844 114 P CB -0.760 30.899 31.700 -0.068 0.000 0.787 115 C N 0.663 119.973 119.300 0.016 0.000 2.336 115 C HA -0.271 4.190 4.460 0.000 0.000 0.272 115 C C 2.372 177.393 174.990 0.051 0.000 1.160 115 C CA 2.466 61.501 59.018 0.029 0.000 1.783 115 C CB -1.899 25.845 27.740 0.007 0.000 2.050 115 C HN 0.172 nan 8.230 nan 0.000 0.443 116 D N 0.361 120.789 120.400 0.047 0.000 2.178 116 D HA -0.023 4.617 4.640 0.000 0.000 0.202 116 D C 2.040 178.399 176.300 0.098 0.000 0.974 116 D CA 0.941 54.977 54.000 0.061 0.000 0.841 116 D CB -0.419 40.410 40.800 0.049 0.000 0.953 116 D HN 0.704 nan 8.370 nan 0.000 0.478 117 I N 1.142 121.772 120.570 0.099 0.000 2.179 117 I HA -0.270 3.900 4.170 0.000 0.000 0.242 117 I C 2.470 178.676 176.117 0.149 0.000 1.088 117 I CA 1.116 62.482 61.300 0.109 0.000 1.357 117 I CB -0.293 37.748 38.000 0.068 0.000 1.051 117 I HN -0.062 nan 8.210 nan 0.000 0.409 118 A N 1.097 124.012 122.820 0.159 0.000 1.865 118 A HA -0.191 4.129 4.320 0.000 0.000 0.217 118 A C 2.470 180.168 177.584 0.190 0.000 1.191 118 A CA 2.143 54.309 52.037 0.216 0.000 0.623 118 A CB -1.641 17.470 19.000 0.186 0.000 0.826 118 A HN 0.476 nan 8.150 nan 0.000 0.444 119 G N -0.337 108.539 108.800 0.126 0.000 2.469 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 119 G C 1.529 176.517 174.900 0.147 0.000 1.136 119 G CA 1.181 46.337 45.100 0.094 0.000 0.759 119 G HN 0.458 nan 8.290 nan 0.000 0.562 120 L N -0.355 121.002 121.223 0.223 0.000 2.156 120 L HA 0.128 4.469 4.340 0.000 0.000 0.208 120 L C 2.844 180.036 176.870 0.537 0.000 1.095 120 L CA 0.128 55.190 54.840 0.370 0.000 0.770 120 L CB -0.286 42.072 42.059 0.498 0.000 0.914 120 L HN 0.181 nan 8.230 nan 0.000 0.439 121 L N -0.090 121.406 121.223 0.454 0.000 2.046 121 L HA -0.225 4.116 4.340 0.000 0.000 0.208 121 L C 2.681 179.924 176.870 0.622 0.000 1.077 121 L CA 1.458 56.614 54.840 0.527 0.000 0.747 121 L CB -0.369 42.016 42.059 0.542 0.000 0.896 121 L HN 0.249 nan 8.230 nan 0.000 0.432 122 K N -0.359 120.286 120.400 0.408 0.000 2.026 122 K HA -0.234 4.086 4.320 0.000 0.000 0.208 122 K C 2.406 179.168 176.600 0.270 0.000 1.048 122 K CA 1.759 58.189 56.287 0.237 0.000 0.929 122 K CB -0.514 31.954 32.500 -0.055 0.000 0.713 122 K HN 0.403 nan 8.250 nan 0.000 0.439 123 Q N 1.366 121.307 119.800 0.234 0.000 2.124 123 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 123 Q C 1.819 177.991 176.000 0.286 0.000 0.977 123 Q CA 1.791 57.693 55.803 0.165 0.000 0.850 123 Q CB -1.170 27.569 28.738 0.003 0.000 0.901 123 Q HN 0.458 nan 8.270 nan 0.000 0.429 124 F N 0.331 120.458 119.950 0.296 0.000 2.069 124 F HA -0.126 4.401 4.527 0.000 0.000 0.298 124 F C 1.923 177.672 175.800 -0.084 0.000 1.113 124 F CA 2.038 60.092 58.000 0.091 0.000 1.214 124 F CB -0.316 38.592 39.000 -0.153 0.000 0.978 124 F HN 0.254 nan 8.300 nan 0.000 0.474 125 F N 0.586 120.539 119.950 0.005 0.000 2.146 125 F HA -0.018 4.509 4.527 0.000 0.000 0.298 125 F C 2.918 178.671 175.800 -0.078 0.000 1.096 125 F CA 1.959 59.868 58.000 -0.151 0.000 1.275 125 F CB -1.592 37.416 39.000 0.013 0.000 1.008 125 F HN -0.043 nan 8.300 nan 0.000 0.480 126 R N 0.689 121.297 120.500 0.180 0.000 2.127 126 R HA -0.135 4.205 4.340 0.000 0.000 0.238 126 R C 1.772 178.101 176.300 0.049 0.000 1.134 126 R CA 2.003 58.168 56.100 0.108 0.000 0.975 126 R CB -1.586 28.769 30.300 0.090 0.000 0.865 126 R HN 0.486 nan 8.270 nan 0.000 0.447 127 E N -0.244 119.964 120.200 0.014 0.000 2.474 127 E HA 0.200 4.550 4.350 0.000 0.000 0.195 127 E C -0.167 176.406 176.600 -0.044 0.000 1.039 127 E CA -0.447 55.956 56.400 0.005 0.000 0.881 127 E CB 0.113 29.854 29.700 0.069 0.000 0.970 127 E HN 0.468 nan 8.360 nan 0.000 0.486 128 L N 2.338 123.494 121.223 -0.112 0.000 2.525 128 L HA -0.032 4.308 4.340 0.000 0.000 0.278 128 L C -1.336 175.524 176.870 -0.017 0.000 1.218 128 L CA -1.050 53.726 54.840 -0.106 0.000 0.878 128 L CB 0.123 42.128 42.059 -0.090 0.000 1.127 128 L HN -0.119 nan 8.230 nan 0.000 0.492 129 P HA -0.154 nan 4.420 nan 0.000 0.216 129 P C -0.329 176.982 177.300 0.019 0.000 1.157 129 P CA 1.445 64.546 63.100 0.002 0.000 0.880 129 P CB 0.256 31.951 31.700 -0.008 0.000 0.791 130 E N -0.944 119.279 120.200 0.038 0.000 2.212 130 E HA 0.349 4.699 4.350 0.000 0.000 0.268 130 E C -2.539 174.124 176.600 0.105 0.000 0.902 130 E CA -2.938 53.498 56.400 0.059 0.000 0.779 130 E CB 0.936 30.668 29.700 0.054 0.000 1.172 130 E HN -0.005 nan 8.360 nan 0.000 0.409 131 P HA -0.013 nan 4.420 nan 0.000 0.266 131 P C 0.373 177.797 177.300 0.206 0.000 1.195 131 P CA 0.273 63.474 63.100 0.168 0.000 0.768 131 P CB 0.617 32.441 31.700 0.206 0.000 0.838 132 I N 2.575 123.280 120.570 0.225 0.000 2.493 132 I HA -0.107 4.063 4.170 0.000 0.000 0.254 132 I C 0.406 176.651 176.117 0.212 0.000 1.160 132 I CA 0.934 62.377 61.300 0.238 0.000 1.445 132 I CB 0.142 38.233 38.000 0.151 0.000 1.086 132 I HN 0.211 nan 8.210 nan 0.000 0.433 133 L N 4.061 125.413 121.223 0.214 0.000 2.270 133 L HA 0.345 4.685 4.340 0.000 0.000 0.286 133 L C -2.214 174.840 176.870 0.306 0.000 1.059 133 L CA -1.963 53.020 54.840 0.239 0.000 0.839 133 L CB 0.294 42.480 42.059 0.211 0.000 1.221 133 L HN -0.024 nan 8.230 nan 0.000 0.431 134 P HA 0.056 nan 4.420 nan 0.000 0.275 134 P C 0.461 177.658 177.300 -0.171 0.000 1.227 134 P CA -0.262 62.869 63.100 0.051 0.000 0.781 134 P CB 1.537 33.268 31.700 0.052 0.000 0.906 135 A N 3.812 126.389 122.820 -0.404 0.000 1.986 135 A HA -0.242 4.079 4.320 0.000 0.000 0.220 135 A C 1.593 178.914 177.584 -0.439 0.000 1.171 135 A CA 2.237 53.777 52.037 -0.828 0.000 0.640 135 A CB -1.358 17.409 19.000 -0.389 0.000 0.811 135 A HN 0.632 nan 8.150 nan 0.000 0.451 136 D N -0.041 120.248 120.400 -0.184 0.000 2.310 136 D HA -0.096 4.544 4.640 0.000 0.000 0.212 136 D C 1.453 177.748 176.300 -0.009 0.000 0.965 136 D CA 0.810 54.769 54.000 -0.067 0.000 0.879 136 D CB -0.554 40.229 40.800 -0.029 0.000 0.921 136 D HN 0.497 nan 8.370 nan 0.000 0.510 137 L N -0.750 120.485 121.223 0.020 0.000 2.529 137 L HA 0.108 4.448 4.340 0.000 0.000 0.223 137 L C 2.217 179.196 176.870 0.182 0.000 1.113 137 L CA 0.111 55.011 54.840 0.100 0.000 0.861 137 L CB -0.299 41.831 42.059 0.120 0.000 1.012 137 L HN 0.100 nan 8.230 nan 0.000 0.461 138 H N -0.034 119.055 119.070 0.031 0.000 2.270 138 H HA -0.153 4.403 4.556 0.000 0.000 0.299 138 H C 1.928 177.269 175.328 0.021 0.000 1.077 138 H CA 1.090 57.155 56.048 0.029 0.000 1.294 138 H CB 0.346 30.129 29.762 0.034 0.000 1.371 138 H HN 0.255 nan 8.280 nan 0.000 0.491 139 E N 0.838 121.136 120.200 0.164 0.000 2.070 139 E HA -0.191 4.159 4.350 0.000 0.000 0.197 139 E C 2.486 179.123 176.600 0.063 0.000 1.004 139 E CA 0.966 57.419 56.400 0.088 0.000 0.805 139 E CB -0.367 29.371 29.700 0.064 0.000 0.744 139 E HN 0.466 nan 8.360 nan 0.000 0.451 140 A N 1.104 123.963 122.820 0.065 0.000 1.902 140 A HA -0.153 4.167 4.320 0.000 0.000 0.217 140 A C 2.415 180.015 177.584 0.028 0.000 1.181 140 A CA 1.202 53.267 52.037 0.047 0.000 0.623 140 A CB -0.710 18.322 19.000 0.053 0.000 0.818 140 A HN 0.168 nan 8.150 nan 0.000 0.443 141 L N -0.506 120.740 121.223 0.038 0.000 2.056 141 L HA -0.161 4.179 4.340 0.000 0.000 0.207 141 L C 2.541 179.404 176.870 -0.012 0.000 1.078 141 L CA 0.973 55.817 54.840 0.007 0.000 0.749 141 L CB -0.456 41.612 42.059 0.016 0.000 0.901 141 L HN 0.379 nan 8.230 nan 0.000 0.433 142 L N -0.878 120.347 121.223 0.004 0.000 2.046 142 L HA -0.225 4.115 4.340 0.000 0.000 0.208 142 L C 2.901 179.766 176.870 -0.008 0.000 1.077 142 L CA 1.159 55.997 54.840 -0.003 0.000 0.747 142 L CB -0.761 41.305 42.059 0.012 0.000 0.896 142 L HN 0.104 nan 8.230 nan 0.000 0.432 143 K N 0.171 120.571 120.400 -0.000 0.000 2.063 143 K HA -0.103 4.217 4.320 0.000 0.000 0.208 143 K C 2.259 178.839 176.600 -0.035 0.000 1.048 143 K CA 1.125 57.409 56.287 -0.005 0.000 0.928 143 K CB -0.948 31.558 32.500 0.011 0.000 0.713 143 K HN 0.517 nan 8.250 nan 0.000 0.442 144 A N 0.436 123.222 122.820 -0.056 0.000 2.032 144 A HA -0.226 4.094 4.320 0.000 0.000 0.221 144 A C 2.134 179.655 177.584 -0.105 0.000 1.165 144 A CA 1.925 53.891 52.037 -0.118 0.000 0.645 144 A CB -0.467 18.459 19.000 -0.123 0.000 0.807 144 A HN 0.402 nan 8.150 nan 0.000 0.453 145 Q N -0.690 119.071 119.800 -0.064 0.000 2.403 145 Q HA 0.111 4.452 4.340 0.000 0.000 0.203 145 Q C 1.558 177.536 176.000 -0.037 0.000 0.932 145 Q CA 0.768 56.540 55.803 -0.051 0.000 0.945 145 Q CB -0.013 28.703 28.738 -0.037 0.000 1.045 145 Q HN 0.785 nan 8.270 nan 0.000 0.511 146 Q N -1.165 118.613 119.800 -0.036 0.000 2.317 146 Q HA 0.232 4.572 4.340 0.000 0.000 0.220 146 Q C -0.086 175.900 176.000 -0.024 0.000 0.873 146 Q CA -0.189 55.600 55.803 -0.023 0.000 0.936 146 Q CB 0.731 29.460 28.738 -0.014 0.000 1.105 146 Q HN 0.280 nan 8.270 nan 0.000 0.520 147 L N 0.814 122.011 121.223 -0.043 0.000 2.473 147 L HA 0.099 4.440 4.340 0.000 0.000 0.265 147 L C 1.056 177.911 176.870 -0.025 0.000 1.243 147 L CA -0.234 54.584 54.840 -0.037 0.000 0.822 147 L CB -0.051 41.952 42.059 -0.094 0.000 1.101 147 L HN 0.142 nan 8.230 nan 0.000 0.507 148 G N -0.019 108.778 108.800 -0.005 0.000 2.559 148 G HA2 0.098 4.058 3.960 0.000 0.000 0.235 148 G HA3 0.098 4.058 3.960 0.000 0.000 0.235 148 G C 0.954 175.849 174.900 -0.009 0.000 1.266 148 G CA -0.005 45.095 45.100 0.000 0.000 0.847 148 G HN 0.787 nan 8.290 nan 0.000 0.583 149 T N 0.487 115.038 114.554 -0.004 0.000 2.592 149 T HA -0.286 4.065 4.350 0.000 0.000 0.267 149 T C 1.966 176.657 174.700 -0.014 0.000 1.060 149 T CA 1.889 63.986 62.100 -0.005 0.000 1.167 149 T CB -0.332 68.542 68.868 0.009 0.000 0.863 149 T HN 0.741 nan 8.240 nan 0.000 0.431 150 E N 0.783 120.984 120.200 0.002 0.000 2.153 150 E HA -0.177 4.173 4.350 0.000 0.000 0.194 150 E C 1.844 178.440 176.600 -0.007 0.000 0.988 150 E CA 1.088 57.489 56.400 0.003 0.000 0.811 150 E CB 0.042 29.758 29.700 0.027 0.000 0.746 150 E HN 0.528 nan 8.360 nan 0.000 0.466 151 E N -0.014 120.190 120.200 0.008 0.000 2.400 151 E HA -0.012 4.338 4.350 0.000 0.000 0.195 151 E C 1.580 178.092 176.600 -0.147 0.000 1.012 151 E CA 0.310 56.720 56.400 0.016 0.000 0.875 151 E CB 0.257 30.047 29.700 0.150 0.000 0.859 151 E HN 0.186 nan 8.360 nan 0.000 0.498 152 K N 0.727 121.051 120.400 -0.127 0.000 2.026 152 K HA -0.065 4.255 4.320 0.000 0.000 0.208 152 K C 1.575 178.063 176.600 -0.186 0.000 1.048 152 K CA 1.153 57.346 56.287 -0.157 0.000 0.929 152 K CB -0.149 32.291 32.500 -0.100 0.000 0.713 152 K HN 0.058 nan 8.250 nan 0.000 0.439 153 N N 1.107 119.686 118.700 -0.202 0.000 2.084 153 N HA -0.138 4.602 4.740 0.000 0.000 0.190 153 N C 1.911 177.250 175.510 -0.286 0.000 1.030 153 N CA 1.164 54.012 53.050 -0.337 0.000 0.849 153 N CB -0.321 37.855 38.487 -0.520 0.000 1.012 153 N HN 0.025 nan 8.380 nan 0.000 0.423 154 K N 1.072 121.363 120.400 -0.180 0.000 2.009 154 K HA 0.013 4.333 4.320 0.000 0.000 0.210 154 K C 2.309 178.882 176.600 -0.044 0.000 1.049 154 K CA 1.046 57.300 56.287 -0.055 0.000 0.929 154 K CB -1.069 31.482 32.500 0.085 0.000 0.714 154 K HN 0.446 nan 8.250 nan 0.000 0.440 155 A N 0.811 123.524 122.820 -0.178 0.000 1.902 155 A HA -0.166 4.154 4.320 0.000 0.000 0.217 155 A C 2.451 179.964 177.584 -0.117 0.000 1.181 155 A CA 2.299 54.196 52.037 -0.233 0.000 0.623 155 A CB -1.255 17.397 19.000 -0.581 0.000 0.818 155 A HN 0.498 nan 8.150 nan 0.000 0.443 156 T N 0.601 115.069 114.554 -0.143 0.000 2.684 156 T HA -0.119 4.231 4.350 0.000 0.000 0.267 156 T C 1.815 176.460 174.700 -0.091 0.000 1.036 156 T CA 1.586 63.619 62.100 -0.112 0.000 1.148 156 T CB -0.404 68.385 68.868 -0.132 0.000 0.863 156 T HN 0.361 nan 8.240 nan 0.000 0.436 157 L N 0.251 121.412 121.223 -0.103 0.000 2.056 157 L HA -0.004 4.336 4.340 0.000 0.000 0.207 157 L C 2.488 179.332 176.870 -0.044 0.000 1.078 157 L CA 0.928 55.721 54.840 -0.078 0.000 0.749 157 L CB -0.625 41.377 42.059 -0.094 0.000 0.901 157 L HN 0.235 nan 8.230 nan 0.000 0.433 158 L N -0.480 120.732 121.223 -0.018 0.000 2.043 158 L HA -0.275 4.065 4.340 0.000 0.000 0.212 158 L C 2.528 179.404 176.870 0.010 0.000 1.075 158 L CA 1.359 56.203 54.840 0.006 0.000 0.752 158 L CB -0.534 41.584 42.059 0.097 0.000 0.891 158 L HN 0.256 nan 8.230 nan 0.000 0.432 159 L N -0.437 120.791 121.223 0.009 0.000 2.083 159 L HA -0.214 4.126 4.340 0.000 0.000 0.209 159 L C 2.855 179.730 176.870 0.008 0.000 1.083 159 L CA 1.585 56.434 54.840 0.014 0.000 0.752 159 L CB -0.593 41.471 42.059 0.008 0.000 0.899 159 L HN 0.413 nan 8.230 nan 0.000 0.433 160 S N -1.541 114.152 115.700 -0.011 0.000 2.442 160 S HA -0.184 4.287 4.470 0.000 0.000 0.236 160 S C 1.849 176.451 174.600 0.003 0.000 1.007 160 S CA 1.072 59.268 58.200 -0.007 0.000 0.965 160 S CB -0.974 62.207 63.200 -0.031 0.000 0.773 160 S HN 0.473 nan 8.310 nan 0.000 0.504 161 C N 1.055 120.350 119.300 -0.008 0.000 2.522 161 C HA 0.367 4.828 4.460 0.000 0.000 0.271 161 C C 2.138 177.126 174.990 -0.004 0.000 1.425 161 C CA -0.136 58.873 59.018 -0.015 0.000 1.751 161 C CB -1.650 26.063 27.740 -0.044 0.000 1.775 161 C HN 0.595 nan 8.230 nan 0.000 0.557 162 L N -0.015 121.214 121.223 0.010 0.000 2.558 162 L HA 0.159 4.499 4.340 0.000 0.000 0.225 162 L C 0.743 177.630 176.870 0.029 0.000 1.128 162 L CA 0.274 55.126 54.840 0.020 0.000 0.868 162 L CB -0.206 41.871 42.059 0.030 0.000 1.006 162 L HN 0.307 nan 8.230 nan 0.000 0.454 163 L N 0.359 121.601 121.223 0.032 0.000 2.417 163 L HA 0.274 4.614 4.340 0.000 0.000 0.268 163 L C 0.918 177.810 176.870 0.037 0.000 1.158 163 L CA -0.460 54.409 54.840 0.048 0.000 0.819 163 L CB 0.665 42.758 42.059 0.058 0.000 1.112 163 L HN 0.017 nan 8.230 nan 0.000 0.458 164 A N 1.372 124.227 122.820 0.058 0.000 2.520 164 A HA 0.035 4.356 4.320 0.000 0.000 0.235 164 A C 0.791 178.389 177.584 0.024 0.000 1.065 164 A CA -0.054 52.016 52.037 0.055 0.000 0.764 164 A CB 0.088 19.141 19.000 0.088 0.000 1.002 164 A HN 0.880 nan 8.150 nan 0.000 0.502 165 D N 0.287 120.679 120.400 -0.014 0.000 2.317 165 D HA -0.165 4.476 4.640 0.000 0.000 0.211 165 D C 1.237 177.374 176.300 -0.272 0.000 0.966 165 D CA 1.598 55.483 54.000 -0.191 0.000 0.876 165 D CB -0.458 40.264 40.800 -0.130 0.000 0.927 165 D HN 0.793 nan 8.370 nan 0.000 0.519 166 H N 0.769 119.813 119.070 -0.043 0.000 2.326 166 H HA -0.040 4.517 4.556 0.000 0.000 0.301 166 H C 1.583 177.038 175.328 0.212 0.000 1.081 166 H CA 2.465 58.588 56.048 0.125 0.000 1.334 166 H CB -0.381 29.486 29.762 0.176 0.000 1.385 166 H HN 0.036 nan 8.280 nan 0.000 0.504 167 T N -0.034 114.623 114.554 0.172 0.000 2.684 167 T HA -0.158 4.192 4.350 0.000 0.000 0.267 167 T C 2.305 177.044 174.700 0.065 0.000 1.036 167 T CA 1.499 63.703 62.100 0.173 0.000 1.148 167 T CB -0.648 68.364 68.868 0.240 0.000 0.863 167 T HN 0.138 nan 8.240 nan 0.000 0.436 168 V N 1.214 121.125 119.914 -0.005 0.000 2.324 168 V HA -0.280 3.841 4.120 0.000 0.000 0.250 168 V C 2.162 178.320 176.094 0.107 0.000 1.060 168 V CA 1.957 64.252 62.300 -0.008 0.000 1.042 168 V CB -0.671 31.071 31.823 -0.135 0.000 0.650 168 V HN 0.707 nan 8.190 nan 0.000 0.450 169 H N -1.637 117.529 119.070 0.160 0.000 2.372 169 H HA -0.048 4.508 4.556 0.000 0.000 0.301 169 H C 2.247 177.686 175.328 0.185 0.000 1.065 169 H CA 1.085 57.254 56.048 0.202 0.000 1.364 169 H CB -0.021 29.869 29.762 0.212 0.000 1.406 169 H HN 0.259 nan 8.280 nan 0.000 0.521 170 V N 1.237 121.241 119.914 0.150 0.000 2.343 170 V HA -0.241 3.879 4.120 0.000 0.000 0.247 170 V C 2.353 178.557 176.094 0.183 0.000 1.051 170 V CA 1.546 63.874 62.300 0.047 0.000 1.036 170 V CB -0.433 31.238 31.823 -0.252 0.000 0.654 170 V HN 0.376 nan 8.190 nan 0.000 0.451 171 L N -0.812 120.534 121.223 0.205 0.000 2.109 171 L HA -0.114 4.226 4.340 0.000 0.000 0.207 171 L C 2.777 179.911 176.870 0.440 0.000 1.086 171 L CA 1.377 56.432 54.840 0.359 0.000 0.760 171 L CB -0.496 41.780 42.059 0.362 0.000 0.910 171 L HN 0.242 nan 8.230 nan 0.000 0.437 172 R N -1.124 119.591 120.500 0.358 0.000 2.096 172 R HA -0.216 4.124 4.340 0.000 0.000 0.235 172 R C 2.237 178.677 176.300 0.233 0.000 1.127 172 R CA 1.655 57.973 56.100 0.363 0.000 0.968 172 R CB -0.411 30.161 30.300 0.453 0.000 0.861 172 R HN 0.294 nan 8.270 nan 0.000 0.440 173 Y N 0.198 120.466 120.300 -0.053 0.000 2.133 173 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 173 Y C 2.017 177.799 175.900 -0.196 0.000 1.134 173 Y CA 1.539 59.332 58.100 -0.511 0.000 1.133 173 Y CB -0.345 37.893 38.460 -0.370 0.000 0.987 173 Y HN -0.029 nan 8.280 nan 0.000 0.502 174 F N -0.330 119.610 119.950 -0.017 0.000 2.146 174 F HA -0.149 4.378 4.527 0.000 0.000 0.298 174 F C 1.719 177.347 175.800 -0.285 0.000 1.096 174 F CA 1.434 59.352 58.000 -0.137 0.000 1.275 174 F CB -0.887 38.032 39.000 -0.135 0.000 1.008 174 F HN 0.057 nan 8.300 nan 0.000 0.480 175 F N 0.607 120.442 119.950 -0.193 0.000 2.234 175 F HA -0.140 4.387 4.527 0.000 0.000 0.299 175 F C 2.322 177.949 175.800 -0.288 0.000 1.087 175 F CA 1.528 59.350 58.000 -0.297 0.000 1.340 175 F CB -1.227 37.705 39.000 -0.112 0.000 1.031 175 F HN 0.089 nan 8.300 nan 0.000 0.500 176 N N 0.306 118.954 118.700 -0.088 0.000 2.069 176 N HA -0.282 4.458 4.740 0.000 0.000 0.191 176 N C 1.868 177.231 175.510 -0.246 0.000 1.031 176 N CA 1.530 54.497 53.050 -0.138 0.000 0.852 176 N CB -0.574 37.838 38.487 -0.125 0.000 1.018 176 N HN 0.213 nan 8.380 nan 0.000 0.423 177 F N 0.946 120.584 119.950 -0.519 0.000 2.095 177 F HA -0.055 4.472 4.527 0.000 0.000 0.298 177 F C 1.874 177.394 175.800 -0.466 0.000 1.104 177 F CA 1.300 58.998 58.000 -0.505 0.000 1.232 177 F CB -0.488 38.170 39.000 -0.571 0.000 0.987 177 F HN 0.082 nan 8.300 nan 0.000 0.475 178 L N 0.377 121.105 121.223 -0.824 0.000 2.042 178 L HA -0.246 4.095 4.340 0.000 0.000 0.210 178 L C 2.798 179.366 176.870 -0.505 0.000 1.076 178 L CA 1.954 56.306 54.840 -0.813 0.000 0.749 178 L CB -0.812 40.772 42.059 -0.791 0.000 0.893 178 L HN 0.208 nan 8.230 nan 0.000 0.432 179 R N 0.358 120.655 120.500 -0.338 0.000 2.105 179 R HA -0.187 4.154 4.340 0.000 0.000 0.239 179 R C 1.974 178.132 176.300 -0.235 0.000 1.135 179 R CA 1.838 57.808 56.100 -0.216 0.000 0.967 179 R CB -0.167 30.050 30.300 -0.139 0.000 0.861 179 R HN 0.380 nan 8.270 nan 0.000 0.442 180 N N 0.283 118.809 118.700 -0.291 0.000 2.188 180 N HA -0.109 4.631 4.740 0.000 0.000 0.184 180 N C 1.814 177.157 175.510 -0.278 0.000 1.018 180 N CA 1.362 54.262 53.050 -0.250 0.000 0.858 180 N CB -0.261 38.088 38.487 -0.230 0.000 0.989 180 N HN 0.068 nan 8.380 nan 0.000 0.426 181 V N 1.305 120.963 119.914 -0.427 0.000 2.287 181 V HA -0.231 3.889 4.120 0.000 0.000 0.248 181 V C 2.562 178.527 176.094 -0.215 0.000 1.053 181 V CA 2.082 64.171 62.300 -0.352 0.000 1.027 181 V CB -0.977 30.566 31.823 -0.468 0.000 0.646 181 V HN 0.459 nan 8.190 nan 0.000 0.447 182 S N 0.203 115.775 115.700 -0.214 0.000 2.382 182 S HA -0.134 4.336 4.470 0.000 0.000 0.228 182 S C 1.933 176.467 174.600 -0.111 0.000 1.027 182 S CA 1.466 59.582 58.200 -0.140 0.000 0.991 182 S CB -0.685 62.437 63.200 -0.131 0.000 0.823 182 S HN 0.530 nan 8.310 nan 0.000 0.469 183 L N 0.240 121.391 121.223 -0.121 0.000 2.456 183 L HA 0.114 4.455 4.340 0.000 0.000 0.224 183 L C 1.938 178.765 176.870 -0.073 0.000 1.148 183 L CA 0.825 55.609 54.840 -0.093 0.000 0.825 183 L CB -0.324 41.678 42.059 -0.094 0.000 0.937 183 L HN 0.282 nan 8.230 nan 0.000 0.450 184 R N -0.858 119.597 120.500 -0.075 0.000 2.767 184 R HA 0.086 4.426 4.340 0.000 0.000 0.377 184 R C 1.637 177.915 176.300 -0.037 0.000 1.151 184 R CA 0.144 56.215 56.100 -0.048 0.000 1.046 184 R CB 0.458 30.733 30.300 -0.042 0.000 1.404 184 R HN 0.211 nan 8.270 nan 0.000 0.580 185 S N -0.815 114.860 115.700 -0.042 0.000 2.489 185 S HA -0.124 4.347 4.470 0.000 0.000 0.228 185 S C 1.929 176.519 174.600 -0.018 0.000 0.995 185 S CA 0.953 59.134 58.200 -0.032 0.000 0.934 185 S CB 0.087 63.266 63.200 -0.036 0.000 0.771 185 S HN 0.315 nan 8.310 nan 0.000 0.522 186 S N 2.033 117.723 115.700 -0.016 0.000 2.400 186 S HA -0.171 4.299 4.470 0.000 0.000 0.232 186 S C 1.570 176.171 174.600 0.002 0.000 1.025 186 S CA 1.250 59.446 58.200 -0.008 0.000 0.993 186 S CB -0.463 62.732 63.200 -0.009 0.000 0.808 186 S HN 0.784 nan 8.310 nan 0.000 0.478 187 E N 2.059 122.263 120.200 0.007 0.000 2.083 187 E HA 0.013 4.364 4.350 0.000 0.000 0.193 187 E C 1.773 178.388 176.600 0.025 0.000 0.950 187 E CA 0.776 57.192 56.400 0.028 0.000 0.849 187 E CB -0.268 29.463 29.700 0.053 0.000 0.827 187 E HN 0.719 nan 8.360 nan 0.000 0.465 188 N N 0.455 119.161 118.700 0.010 0.000 2.467 188 N HA -0.044 4.696 4.740 0.000 0.000 0.184 188 N C 1.003 176.508 175.510 -0.009 0.000 1.106 188 N CA 1.507 54.554 53.050 -0.006 0.000 0.892 188 N CB -0.081 38.390 38.487 -0.027 0.000 0.969 188 N HN 0.164 nan 8.380 nan 0.000 0.454 189 K N -1.085 119.311 120.400 -0.007 0.000 3.584 189 K HA -0.175 4.145 4.320 0.000 0.000 0.300 189 K C 0.407 177.002 176.600 -0.009 0.000 1.285 189 K CA 1.724 58.007 56.287 -0.006 0.000 1.008 189 K CB -2.611 29.888 32.500 -0.001 0.000 1.271 189 K HN 0.309 nan 8.250 nan 0.000 0.447 190 M N 2.881 122.472 119.600 -0.016 0.000 2.261 190 M HA 0.323 4.803 4.480 0.000 0.000 0.349 190 M C 0.050 176.330 176.300 -0.032 0.000 1.305 190 M CA -1.188 54.103 55.300 -0.015 0.000 1.240 190 M CB 0.175 32.767 32.600 -0.012 0.000 1.394 190 M HN 0.571 nan 8.290 nan 0.000 0.438 191 D N 1.446 121.832 120.400 -0.023 0.000 2.423 191 D HA 0.260 4.900 4.640 0.000 0.000 0.255 191 D C 0.872 177.157 176.300 -0.024 0.000 1.174 191 D CA -0.563 53.419 54.000 -0.031 0.000 1.008 191 D CB 0.459 41.245 40.800 -0.024 0.000 1.101 191 D HN 0.436 nan 8.370 nan 0.000 0.516 192 S N -0.618 115.064 115.700 -0.031 0.000 2.423 192 S HA -0.189 4.281 4.470 0.000 0.000 0.231 192 S C 1.917 176.525 174.600 0.013 0.000 1.014 192 S CA 1.010 59.198 58.200 -0.020 0.000 0.965 192 S CB -0.585 62.598 63.200 -0.029 0.000 0.785 192 S HN 0.487 nan 8.310 nan 0.000 0.495 193 S N 2.549 118.255 115.700 0.011 0.000 2.345 193 S HA -0.129 4.341 4.470 0.000 0.000 0.220 193 S C 1.896 176.516 174.600 0.034 0.000 1.031 193 S CA 1.341 59.554 58.200 0.022 0.000 0.996 193 S CB -0.709 62.498 63.200 0.012 0.000 0.882 193 S HN 0.564 nan 8.310 nan 0.000 0.445 194 N N 1.534 120.250 118.700 0.027 0.000 2.104 194 N HA -0.027 4.713 4.740 0.000 0.000 0.190 194 N C 1.756 177.306 175.510 0.067 0.000 1.024 194 N CA 1.282 54.353 53.050 0.035 0.000 0.853 194 N CB -0.693 37.806 38.487 0.021 0.000 1.008 194 N HN 0.402 nan 8.380 nan 0.000 0.424 195 L N 0.381 121.652 121.223 0.081 0.000 2.056 195 L HA -0.060 4.280 4.340 0.000 0.000 0.207 195 L C 2.399 179.419 176.870 0.249 0.000 1.078 195 L CA 1.056 56.000 54.840 0.174 0.000 0.749 195 L CB -0.506 41.608 42.059 0.091 0.000 0.901 195 L HN 0.108 nan 8.230 nan 0.000 0.433 196 A N -0.239 122.675 122.820 0.157 0.000 1.908 196 A HA -0.172 4.148 4.320 0.000 0.000 0.218 196 A C 2.364 180.035 177.584 0.145 0.000 1.181 196 A CA 1.845 53.980 52.037 0.163 0.000 0.627 196 A CB -0.920 18.142 19.000 0.103 0.000 0.818 196 A HN 0.178 nan 8.150 nan 0.000 0.445 197 V N 0.195 120.167 119.914 0.098 0.000 2.332 197 V HA -0.293 3.827 4.120 0.000 0.000 0.248 197 V C 2.407 178.538 176.094 0.061 0.000 1.055 197 V CA 2.175 64.514 62.300 0.065 0.000 1.038 197 V CB -0.581 31.266 31.823 0.041 0.000 0.651 197 V HN 0.580 nan 8.190 nan 0.000 0.450 198 I N -1.760 118.853 120.570 0.071 0.000 2.233 198 I HA -0.166 4.005 4.170 0.000 0.000 0.243 198 I C 2.184 178.263 176.117 -0.063 0.000 1.093 198 I CA 1.690 62.981 61.300 -0.014 0.000 1.380 198 I CB -0.285 37.686 38.000 -0.048 0.000 1.067 198 I HN 0.225 nan 8.210 nan 0.000 0.413 199 F N 0.713 120.707 119.950 0.074 0.000 2.270 199 F HA 0.054 4.581 4.527 0.000 0.000 0.295 199 F C 2.572 178.409 175.800 0.062 0.000 1.087 199 F CA 0.917 58.968 58.000 0.086 0.000 1.365 199 F CB -0.605 38.453 39.000 0.098 0.000 1.056 199 F HN -0.059 nan 8.300 nan 0.000 0.506 200 A N 1.069 124.026 122.820 0.229 0.000 1.884 200 A HA -0.226 4.095 4.320 0.000 0.000 0.219 200 A C -0.213 177.425 177.584 0.090 0.000 1.197 200 A CA 2.201 54.320 52.037 0.137 0.000 0.637 200 A CB -2.130 16.923 19.000 0.088 0.000 0.827 200 A HN 0.220 nan 8.150 nan 0.000 0.450 201 P HA -0.120 nan 4.420 nan 0.000 0.218 201 P C 1.006 178.352 177.300 0.077 0.000 1.148 201 P CA 1.299 64.434 63.100 0.058 0.000 0.822 201 P CB -0.172 31.554 31.700 0.043 0.000 0.784 202 N N -0.983 117.775 118.700 0.097 0.000 2.300 202 N HA 0.012 4.752 4.740 0.000 0.000 0.179 202 N C 1.692 177.306 175.510 0.173 0.000 1.016 202 N CA 0.917 54.051 53.050 0.139 0.000 0.876 202 N CB -0.372 38.206 38.487 0.151 0.000 0.979 202 N HN 0.226 nan 8.380 nan 0.000 0.432 203 L N 0.458 121.761 121.223 0.133 0.000 2.162 203 L HA 0.064 4.404 4.340 0.000 0.000 0.205 203 L C 1.996 178.931 176.870 0.108 0.000 1.086 203 L CA 0.611 55.494 54.840 0.072 0.000 0.778 203 L CB -0.146 41.934 42.059 0.036 0.000 0.928 203 L HN 0.034 nan 8.230 nan 0.000 0.446 204 L N -1.307 119.963 121.223 0.078 0.000 2.446 204 L HA 0.053 4.393 4.340 0.000 0.000 0.219 204 L C 0.447 177.414 176.870 0.161 0.000 1.116 204 L CA 0.148 55.019 54.840 0.051 0.000 0.844 204 L CB -0.053 41.903 42.059 -0.172 0.000 0.970 204 L HN 0.300 nan 8.230 nan 0.000 0.457 205 Q N 1.041 120.915 119.800 0.124 0.000 2.461 205 Q HA -0.146 4.194 4.340 0.000 0.000 0.298 205 Q C 0.008 176.070 176.000 0.104 0.000 1.399 205 Q CA 0.631 56.504 55.803 0.116 0.000 0.778 205 Q CB -1.681 27.132 28.738 0.125 0.000 1.130 205 Q HN 0.641 nan 8.270 nan 0.000 0.407 206 T N -4.616 109.987 114.554 0.082 0.000 2.927 206 T HA 0.675 5.026 4.350 0.000 0.000 0.286 206 T C 0.311 175.046 174.700 0.059 0.000 1.040 206 T CA -0.363 61.780 62.100 0.070 0.000 1.010 206 T CB 2.180 71.081 68.868 0.055 0.000 1.177 206 T HN 0.122 nan 8.240 nan 0.000 0.546 207 S N -0.105 115.631 115.700 0.060 0.000 2.624 207 S HA 0.319 4.789 4.470 0.000 0.000 0.263 207 S C -0.015 174.624 174.600 0.065 0.000 1.287 207 S CA -0.653 57.584 58.200 0.063 0.000 0.990 207 S CB -0.039 63.208 63.200 0.078 0.000 0.950 207 S HN 0.688 nan 8.310 nan 0.000 0.561 208 E N 0.499 120.743 120.200 0.073 0.000 2.239 208 E HA 0.409 4.759 4.350 0.000 0.000 0.261 208 E C 0.313 176.972 176.600 0.098 0.000 1.016 208 E CA -0.807 55.633 56.400 0.066 0.000 0.882 208 E CB 0.467 30.197 29.700 0.051 0.000 1.190 208 E HN 0.683 nan 8.360 nan 0.000 0.415 209 G N 0.366 109.201 108.800 0.058 0.000 2.442 209 G HA2 0.337 4.297 3.960 0.000 0.000 0.249 209 G HA3 0.337 4.297 3.960 0.000 0.000 0.249 209 G C -0.443 174.508 174.900 0.084 0.000 1.263 209 G CA 0.127 45.239 45.100 0.021 0.000 0.846 209 G HN 0.645 nan 8.290 nan 0.000 0.555 210 H N -2.657 116.416 119.070 0.005 0.000 2.959 210 H HA 0.759 5.315 4.556 0.000 0.000 0.296 210 H C 1.019 176.350 175.328 0.004 0.000 1.421 210 H CA 0.134 56.184 56.048 0.004 0.000 1.206 210 H CB 0.643 30.407 29.762 0.004 0.000 1.891 210 H HN 0.416 nan 8.280 nan 0.000 0.573 211 E N -0.097 120.197 120.200 0.156 0.000 2.112 211 E HA 0.046 4.396 4.350 0.000 0.000 0.190 211 E C 1.858 178.485 176.600 0.045 0.000 0.979 211 E CA 1.404 57.843 56.400 0.065 0.000 0.814 211 E CB -0.921 28.826 29.700 0.078 0.000 0.762 211 E HN 0.820 nan 8.360 nan 0.000 0.460 212 K N 0.340 120.860 120.400 0.201 0.000 2.504 212 K HA 0.503 4.823 4.320 0.000 0.000 0.199 212 K C 0.891 177.527 176.600 0.060 0.000 1.028 212 K CA 0.070 56.445 56.287 0.146 0.000 1.164 212 K CB -0.849 31.767 32.500 0.193 0.000 0.877 212 K HN 0.512 nan 8.250 nan 0.000 0.508 213 M N 2.780 122.251 119.600 -0.216 0.000 2.269 213 M HA 0.023 4.503 4.480 0.000 0.000 0.350 213 M C 0.691 176.936 176.300 -0.091 0.000 1.429 213 M CA -0.114 55.020 55.300 -0.276 0.000 1.063 213 M CB 0.596 32.959 32.600 -0.394 0.000 1.841 213 M HN 0.498 nan 8.290 nan 0.000 0.455 214 S N 2.275 117.953 115.700 -0.037 0.000 2.569 214 S HA 0.126 4.597 4.470 0.000 0.000 0.274 214 S C 1.384 175.966 174.600 -0.030 0.000 1.353 214 S CA -0.172 58.019 58.200 -0.015 0.000 1.023 214 S CB 0.718 63.922 63.200 0.006 0.000 0.876 214 S HN 0.854 nan 8.310 nan 0.000 0.540 215 S N 1.707 117.397 115.700 -0.018 0.000 2.399 215 S HA -0.091 4.379 4.470 0.000 0.000 0.231 215 S C 2.044 176.635 174.600 -0.015 0.000 1.022 215 S CA 1.790 59.980 58.200 -0.018 0.000 0.983 215 S CB -1.744 61.450 63.200 -0.010 0.000 0.803 215 S HN 1.067 nan 8.310 nan 0.000 0.480 216 N N 0.601 119.296 118.700 -0.008 0.000 2.207 216 N HA 0.119 4.859 4.740 0.000 0.000 0.182 216 N C 2.255 177.763 175.510 -0.003 0.000 1.020 216 N CA 2.181 55.230 53.050 -0.002 0.000 0.858 216 N CB -1.782 36.709 38.487 0.005 0.000 0.991 216 N HN 0.672 nan 8.380 nan 0.000 0.427 217 T N -0.441 114.109 114.554 -0.007 0.000 2.821 217 T HA -0.091 4.259 4.350 0.000 0.000 0.267 217 T C 1.799 176.484 174.700 -0.025 0.000 1.046 217 T CA 1.723 63.820 62.100 -0.006 0.000 1.139 217 T CB -0.344 68.522 68.868 -0.003 0.000 0.871 217 T HN 0.633 nan 8.240 nan 0.000 0.454 218 E N 0.602 120.775 120.200 -0.044 0.000 2.076 218 E HA -0.047 4.303 4.350 0.000 0.000 0.190 218 E C 2.776 179.360 176.600 -0.028 0.000 0.979 218 E CA 1.150 57.520 56.400 -0.051 0.000 0.807 218 E CB -0.149 29.512 29.700 -0.066 0.000 0.761 218 E HN 0.546 nan 8.360 nan 0.000 0.454 219 K N 1.746 122.134 120.400 -0.020 0.000 2.032 219 K HA -0.210 4.110 4.320 0.000 0.000 0.209 219 K C 1.894 178.490 176.600 -0.007 0.000 1.048 219 K CA 1.833 58.113 56.287 -0.012 0.000 0.927 219 K CB -0.737 31.758 32.500 -0.008 0.000 0.712 219 K HN 0.080 nan 8.250 nan 0.000 0.441 220 K N -0.221 120.177 120.400 -0.004 0.000 2.032 220 K HA -0.037 4.283 4.320 0.000 0.000 0.209 220 K C 2.294 178.893 176.600 -0.002 0.000 1.048 220 K CA 1.503 57.791 56.287 0.001 0.000 0.927 220 K CB -0.339 32.167 32.500 0.010 0.000 0.712 220 K HN 0.346 nan 8.250 nan 0.000 0.441 221 L N 0.206 121.427 121.223 -0.004 0.000 2.013 221 L HA -0.306 4.034 4.340 0.000 0.000 0.212 221 L C 3.006 179.875 176.870 -0.001 0.000 1.073 221 L CA 2.036 56.874 54.840 -0.002 0.000 0.753 221 L CB -0.600 41.455 42.059 -0.008 0.000 0.890 221 L HN 0.309 nan 8.230 nan 0.000 0.432 222 R N -0.020 120.477 120.500 -0.005 0.000 2.081 222 R HA -0.123 4.217 4.340 0.000 0.000 0.235 222 R C 1.920 178.219 176.300 -0.002 0.000 1.131 222 R CA 1.820 57.918 56.100 -0.002 0.000 0.960 222 R CB -1.538 28.758 30.300 -0.006 0.000 0.856 222 R HN 0.389 nan 8.270 nan 0.000 0.436 223 L N 0.077 121.297 121.223 -0.005 0.000 2.109 223 L HA -0.144 4.196 4.340 0.000 0.000 0.207 223 L C 2.985 179.847 176.870 -0.014 0.000 1.086 223 L CA 1.312 56.147 54.840 -0.009 0.000 0.760 223 L CB -0.339 41.714 42.059 -0.010 0.000 0.910 223 L HN 0.480 nan 8.230 nan 0.000 0.437 224 Q N -0.137 119.654 119.800 -0.016 0.000 2.084 224 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 224 Q C 2.431 178.428 176.000 -0.005 0.000 0.978 224 Q CA 1.718 57.504 55.803 -0.028 0.000 0.844 224 Q CB -0.270 28.447 28.738 -0.034 0.000 0.898 224 Q HN 0.544 nan 8.270 nan 0.000 0.426 225 A N 0.955 123.782 122.820 0.012 0.000 1.933 225 A HA -0.136 4.185 4.320 0.000 0.000 0.218 225 A C 2.261 179.862 177.584 0.028 0.000 1.175 225 A CA 1.577 53.634 52.037 0.034 0.000 0.628 225 A CB -0.735 18.285 19.000 0.034 0.000 0.814 225 A HN 0.408 nan 8.150 nan 0.000 0.444 226 A N -0.490 122.337 122.820 0.011 0.000 1.898 226 A HA 0.033 4.353 4.320 0.000 0.000 0.216 226 A C 2.200 179.780 177.584 -0.006 0.000 1.181 226 A CA 1.614 53.654 52.037 0.004 0.000 0.620 226 A CB -0.967 18.030 19.000 -0.004 0.000 0.819 226 A HN 0.379 nan 8.150 nan 0.000 0.442 227 V N -0.287 119.616 119.914 -0.018 0.000 2.250 227 V HA -0.300 3.820 4.120 0.000 0.000 0.250 227 V C 2.553 178.624 176.094 -0.038 0.000 1.060 227 V CA 2.350 64.628 62.300 -0.037 0.000 1.030 227 V CB -0.924 30.872 31.823 -0.044 0.000 0.643 227 V HN 0.380 nan 8.190 nan 0.000 0.445 228 V N -0.541 119.381 119.914 0.013 0.000 2.427 228 V HA -0.297 3.824 4.120 0.000 0.000 0.248 228 V C 2.402 178.538 176.094 0.071 0.000 1.051 228 V CA 2.226 64.574 62.300 0.080 0.000 1.048 228 V CB -0.617 31.316 31.823 0.183 0.000 0.666 228 V HN 0.660 nan 8.190 nan 0.000 0.456 229 Q N -0.134 119.696 119.800 0.051 0.000 2.096 229 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 229 Q C 2.206 178.221 176.000 0.025 0.000 0.982 229 Q CA 2.423 58.250 55.803 0.040 0.000 0.850 229 Q CB -0.226 28.532 28.738 0.034 0.000 0.901 229 Q HN 0.635 nan 8.270 nan 0.000 0.422 230 T N 1.587 116.149 114.554 0.013 0.000 2.708 230 T HA -0.139 4.211 4.350 0.000 0.000 0.266 230 T C 1.807 176.511 174.700 0.007 0.000 1.037 230 T CA 1.400 63.528 62.100 0.047 0.000 1.146 230 T CB -0.283 68.571 68.868 -0.023 0.000 0.865 230 T HN 0.268 nan 8.240 nan 0.000 0.435 231 L N 0.227 121.343 121.223 -0.179 0.000 2.081 231 L HA -0.118 4.222 4.340 0.000 0.000 0.212 231 L C 2.436 179.086 176.870 -0.368 0.000 1.080 231 L CA 1.266 55.810 54.840 -0.493 0.000 0.754 231 L CB -0.645 40.728 42.059 -1.143 0.000 0.893 231 L HN 0.309 nan 8.230 nan 0.000 0.433 232 I N -0.436 120.080 120.570 -0.091 0.000 2.202 232 I HA -0.267 3.903 4.170 0.000 0.000 0.242 232 I C 2.090 178.186 176.117 -0.036 0.000 1.091 232 I CA 1.229 62.559 61.300 0.052 0.000 1.368 232 I CB -0.351 37.678 38.000 0.049 0.000 1.058 232 I HN 0.232 nan 8.210 nan 0.000 0.410 233 D N 0.095 120.467 120.400 -0.046 0.000 2.144 233 D HA -0.148 4.492 4.640 0.000 0.000 0.200 233 D C 0.952 177.039 176.300 -0.354 0.000 0.978 233 D CA 1.521 55.416 54.000 -0.176 0.000 0.833 233 D CB -0.070 40.645 40.800 -0.142 0.000 0.961 233 D HN 0.387 nan 8.370 nan 0.000 0.470 234 Y N 0.131 120.389 120.300 -0.070 0.000 2.801 234 Y HA 0.435 4.986 4.550 0.000 0.000 0.318 234 Y C 1.618 177.481 175.900 -0.061 0.000 1.073 234 Y CA -0.560 57.504 58.100 -0.060 0.000 1.360 234 Y CB 0.156 38.579 38.460 -0.061 0.000 1.220 234 Y HN -0.133 nan 8.280 nan 0.000 0.536 235 A N 0.243 123.074 122.820 0.019 0.000 1.927 235 A HA -0.288 4.033 4.320 0.000 0.000 0.220 235 A C 2.382 180.016 177.584 0.084 0.000 1.185 235 A CA 2.485 54.549 52.037 0.046 0.000 0.639 235 A CB -0.783 18.247 19.000 0.051 0.000 0.820 235 A HN 0.507 nan 8.150 nan 0.000 0.451 236 S N -1.009 114.732 115.700 0.068 0.000 2.489 236 S HA -0.045 4.425 4.470 0.000 0.000 0.228 236 S C 0.783 175.432 174.600 0.081 0.000 0.995 236 S CA 1.009 59.256 58.200 0.079 0.000 0.934 236 S CB -0.162 63.064 63.200 0.045 0.000 0.771 236 S HN 0.512 nan 8.310 nan 0.000 0.522 237 D N 0.980 121.436 120.400 0.092 0.000 2.349 237 D HA 0.321 4.962 4.640 0.000 0.000 0.214 237 D C 0.193 176.526 176.300 0.054 0.000 1.063 237 D CA -0.126 53.923 54.000 0.082 0.000 0.847 237 D CB 0.074 40.944 40.800 0.117 0.000 0.933 237 D HN 0.451 nan 8.370 nan 0.000 0.513 238 I N 0.698 121.303 120.570 0.058 0.000 2.683 238 I HA 0.028 4.198 4.170 0.000 0.000 0.286 238 I C 1.665 177.818 176.117 0.060 0.000 1.175 238 I CA 0.710 62.032 61.300 0.037 0.000 1.429 238 I CB 0.563 38.591 38.000 0.047 0.000 1.371 238 I HN 0.160 nan 8.210 nan 0.000 0.569 239 G N 4.869 113.688 108.800 0.032 0.000 2.184 239 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 239 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 239 G C 0.558 175.472 174.900 0.023 0.000 0.975 239 G CA -0.021 45.099 45.100 0.034 0.000 0.642 239 G HN 0.666 nan 8.290 nan 0.000 0.536 240 R N 0.650 121.159 120.500 0.014 0.000 2.196 240 R HA 0.491 4.831 4.340 0.000 0.000 0.340 240 R C 0.155 176.423 176.300 -0.053 0.000 1.043 240 R CA -0.487 55.615 56.100 0.004 0.000 0.883 240 R CB 0.660 30.974 30.300 0.023 0.000 1.078 240 R HN 0.057 nan 8.270 nan 0.000 0.462 241 V N 7.805 127.665 119.914 -0.091 0.000 2.508 241 V HA 0.167 4.287 4.120 0.000 0.000 0.281 241 V C -1.809 174.130 176.094 -0.258 0.000 1.041 241 V CA -1.400 60.780 62.300 -0.200 0.000 1.016 241 V CB 0.977 32.652 31.823 -0.247 0.000 0.984 241 V HN 0.776 nan 8.190 nan 0.000 0.478 242 P HA 0.199 nan 4.420 nan 0.000 0.272 242 P C 0.156 177.130 177.300 -0.545 0.000 1.223 242 P CA -0.296 62.529 63.100 -0.457 0.000 0.784 242 P CB 0.668 31.939 31.700 -0.715 0.000 0.923 243 D N 0.181 120.415 120.400 -0.277 0.000 2.218 243 D HA -0.135 4.505 4.640 0.000 0.000 0.204 243 D C 1.355 177.539 176.300 -0.194 0.000 0.976 243 D CA 1.129 55.030 54.000 -0.166 0.000 0.853 243 D CB -0.555 40.253 40.800 0.013 0.000 0.939 243 D HN 0.506 nan 8.370 nan 0.000 0.481 244 F N -0.503 119.356 119.950 -0.152 0.000 2.325 244 F HA 0.039 4.566 4.527 0.000 0.000 0.299 244 F C 1.684 177.349 175.800 -0.225 0.000 1.090 244 F CA 0.333 58.231 58.000 -0.171 0.000 1.392 244 F CB -0.381 38.502 39.000 -0.194 0.000 1.053 244 F HN -0.113 nan 8.300 nan 0.000 0.521 245 I N 1.264 121.322 120.570 -0.852 0.000 2.162 245 I HA -0.188 3.982 4.170 0.000 0.000 0.238 245 I C 2.505 178.353 176.117 -0.448 0.000 1.076 245 I CA 1.247 62.190 61.300 -0.596 0.000 1.353 245 I CB -1.237 36.348 38.000 -0.692 0.000 1.063 245 I HN 0.286 nan 8.210 nan 0.000 0.408 246 L N 0.875 121.745 121.223 -0.588 0.000 2.083 246 L HA -0.199 4.142 4.340 0.000 0.000 0.209 246 L C 2.966 179.547 176.870 -0.482 0.000 1.083 246 L CA 1.715 56.036 54.840 -0.866 0.000 0.752 246 L CB -1.122 40.194 42.059 -1.239 0.000 0.899 246 L HN 0.350 nan 8.230 nan 0.000 0.433 247 E N 1.076 121.141 120.200 -0.225 0.000 2.209 247 E HA -0.269 4.081 4.350 0.000 0.000 0.196 247 E C 2.039 178.657 176.600 0.029 0.000 0.993 247 E CA 1.679 58.071 56.400 -0.013 0.000 0.819 247 E CB -0.618 29.098 29.700 0.027 0.000 0.745 247 E HN 0.560 nan 8.360 nan 0.000 0.477 248 K N -1.020 119.368 120.400 -0.021 0.000 2.459 248 K HA 0.253 4.573 4.320 0.000 0.000 0.193 248 K C 0.295 176.927 176.600 0.053 0.000 1.030 248 K CA 0.221 56.521 56.287 0.021 0.000 1.026 248 K CB 0.117 32.621 32.500 0.006 0.000 0.809 248 K HN 0.439 nan 8.250 nan 0.000 0.504 249 I N 1.593 122.215 120.570 0.086 0.000 2.646 249 I HA 0.308 4.478 4.170 0.000 0.000 0.299 249 I C -2.462 173.901 176.117 0.409 0.000 1.036 249 I CA -2.858 58.566 61.300 0.206 0.000 1.074 249 I CB 1.827 39.946 38.000 0.198 0.000 1.258 249 I HN -0.200 nan 8.210 nan 0.000 0.430 250 P HA 0.381 nan 4.420 nan 0.000 0.284 250 P C -1.226 176.022 177.300 -0.086 0.000 1.258 250 P CA -0.478 62.698 63.100 0.127 0.000 0.824 250 P CB 1.594 33.318 31.700 0.040 0.000 1.038 251 A N 4.010 126.531 122.820 -0.497 0.000 2.288 251 A HA 0.598 4.918 4.320 0.000 0.000 0.320 251 A C 0.686 177.977 177.584 -0.488 0.000 1.217 251 A CA -0.579 50.858 52.037 -1.000 0.000 0.840 251 A CB 0.034 17.956 19.000 -1.797 0.000 1.179 251 A HN 0.526 nan 8.150 nan 0.000 0.504 252 M N 0.000 119.391 119.600 -0.348 0.000 2.572 252 M HA 0.000 4.480 4.480 0.000 0.000 0.227 252 M CA 0.000 55.184 55.300 -0.194 0.000 0.988 252 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 252 M HN 0.000 nan 8.290 nan 0.000 0.411