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 2wtw_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKQSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPRGE VYKELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIADFGW DATA SEQUENCE SVHAPSXXXX XXCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS SK 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.059 176.519 -0.766 0.000 1.175 128 W CA 0.000 57.037 57.345 -0.513 0.000 1.226 128 W CB 0.000 29.101 29.460 -0.598 0.000 1.126 129 A N 2.567 125.206 122.820 -0.302 0.000 2.380 129 A HA 0.666 4.986 4.320 0.000 0.000 0.315 129 A C 0.078 177.699 177.584 0.061 0.000 1.101 129 A CA -0.772 51.208 52.037 -0.095 0.000 0.771 129 A CB 1.602 20.621 19.000 0.032 0.000 1.287 129 A HN 1.096 nan 8.150 nan 0.000 0.436 130 L N 0.561 121.985 121.223 0.336 0.000 2.642 130 L HA -0.016 4.324 4.340 0.000 0.000 0.236 130 L C 1.629 178.626 176.870 0.211 0.000 1.169 130 L CA 1.951 56.925 54.840 0.223 0.000 0.851 130 L CB -0.125 41.859 42.059 -0.124 0.000 0.968 130 L HN 0.889 nan 8.230 nan 0.000 0.453 131 E N -2.230 118.067 120.200 0.161 0.000 2.476 131 E HA -0.062 4.288 4.350 0.000 0.000 0.196 131 E C 0.288 176.911 176.600 0.038 0.000 1.029 131 E CA -0.052 56.403 56.400 0.092 0.000 0.896 131 E CB -0.002 29.731 29.700 0.055 0.000 1.012 131 E HN 0.520 nan 8.360 nan 0.000 0.475 132 D N 0.205 120.626 120.400 0.034 0.000 2.349 132 D HA 0.116 4.756 4.640 0.000 0.000 0.215 132 D C -0.410 175.611 176.300 -0.465 0.000 1.016 132 D CA 0.390 54.255 54.000 -0.224 0.000 0.870 132 D CB 0.190 40.835 40.800 -0.259 0.000 0.917 132 D HN 0.143 nan 8.370 nan 0.000 0.524 133 F N 0.483 120.450 119.950 0.029 0.000 2.579 133 F HA 0.353 4.880 4.527 0.000 0.000 0.324 133 F C 0.471 176.270 175.800 -0.001 0.000 1.058 133 F CA -1.000 57.011 58.000 0.019 0.000 0.944 133 F CB 1.647 40.657 39.000 0.017 0.000 1.245 133 F HN -0.419 nan 8.300 nan 0.000 0.477 134 E N 2.349 122.659 120.200 0.183 0.000 2.207 134 E HA 0.360 4.710 4.350 0.000 0.000 0.250 134 E C -0.848 175.792 176.600 0.066 0.000 0.890 134 E CA -0.404 56.046 56.400 0.084 0.000 0.749 134 E CB 1.418 31.142 29.700 0.040 0.000 1.193 134 E HN 0.426 nan 8.360 nan 0.000 0.423 135 I N 2.678 123.261 120.570 0.022 0.000 2.741 135 I HA -0.032 4.139 4.170 0.000 0.000 0.288 135 I C 1.193 177.293 176.117 -0.029 0.000 1.192 135 I CA 0.431 61.712 61.300 -0.032 0.000 1.426 135 I CB 0.342 38.230 38.000 -0.185 0.000 1.367 135 I HN 0.551 nan 8.210 nan 0.000 0.563 136 G N 6.258 115.066 108.800 0.014 0.000 2.882 136 G HA2 0.415 4.375 3.960 0.000 0.000 0.164 136 G HA3 0.415 4.375 3.960 0.000 0.000 0.164 136 G C -0.235 174.701 174.900 0.060 0.000 1.429 136 G CA -0.808 44.303 45.100 0.017 0.000 1.059 136 G HN 0.730 nan 8.290 nan 0.000 0.581 137 R N 0.160 120.707 120.500 0.078 0.000 2.490 137 R HA 0.415 4.756 4.340 0.000 0.000 0.280 137 R C -2.773 173.656 176.300 0.215 0.000 1.077 137 R CA -1.157 55.016 56.100 0.123 0.000 1.065 137 R CB 0.511 30.859 30.300 0.080 0.000 1.003 137 R HN 0.089 nan 8.270 nan 0.000 0.470 138 P HA -0.001 nan 4.420 nan 0.000 0.268 138 P C -0.285 177.058 177.300 0.071 0.000 1.204 138 P CA 0.016 63.245 63.100 0.214 0.000 0.768 138 P CB 0.585 32.412 31.700 0.211 0.000 0.842 139 L N 1.159 122.378 121.223 -0.006 0.000 2.717 139 L HA 0.470 4.810 4.340 0.000 0.000 0.239 139 L C 1.136 177.991 176.870 -0.024 0.000 1.086 139 L CA 0.148 54.999 54.840 0.018 0.000 0.897 139 L CB 0.157 42.250 42.059 0.057 0.000 1.214 139 L HN 0.500 nan 8.230 nan 0.000 0.508 140 G N -0.049 108.699 108.800 -0.087 0.000 2.623 140 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 140 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 140 G C -1.937 172.887 174.900 -0.126 0.000 1.437 140 G CA -0.471 44.575 45.100 -0.089 0.000 0.798 140 G HN -0.149 nan 8.290 nan 0.000 0.488 141 K N -0.959 119.385 120.400 -0.093 0.000 2.508 141 K HA 0.838 5.158 4.320 0.000 0.000 0.260 141 K C 0.301 176.854 176.600 -0.079 0.000 0.949 141 K CA -0.139 56.101 56.287 -0.079 0.000 0.834 141 K CB 2.246 34.720 32.500 -0.044 0.000 1.365 141 K HN 0.959 nan 8.250 nan 0.000 0.437 142 G N 0.123 108.882 108.800 -0.069 0.000 3.253 142 G HA2 0.463 4.423 3.960 0.000 0.000 0.175 142 G HA3 0.463 4.423 3.960 0.000 0.000 0.175 142 G C -1.157 173.659 174.900 -0.140 0.000 1.098 142 G CA -0.599 44.426 45.100 -0.125 0.000 0.790 142 G HN 0.633 nan 8.290 nan 0.000 0.648 143 K N -0.586 119.649 120.400 -0.275 0.000 5.728 143 K HA -0.176 4.144 4.320 0.000 0.000 0.427 143 K C -0.977 175.514 176.600 -0.181 0.000 1.056 143 K CA 0.396 56.285 56.287 -0.664 0.000 1.274 143 K CB -1.212 30.843 32.500 -0.742 0.000 1.831 143 K HN 0.320 nan 8.250 nan 0.000 0.384 144 F N 0.959 120.891 119.950 -0.030 0.000 2.798 144 F HA 0.363 4.891 4.527 0.000 0.000 0.328 144 F C 1.325 177.159 175.800 0.057 0.000 1.098 144 F CA 0.114 58.131 58.000 0.028 0.000 1.172 144 F CB 1.428 40.436 39.000 0.013 0.000 1.072 144 F HN 0.496 nan 8.300 nan 0.000 0.555 145 G N -0.477 108.400 108.800 0.128 0.000 2.871 145 G HA2 0.453 4.413 3.960 0.000 0.000 0.282 145 G HA3 0.453 4.413 3.960 0.000 0.000 0.282 145 G C -1.430 173.439 174.900 -0.052 0.000 1.212 145 G CA -0.566 44.505 45.100 -0.048 0.000 0.812 145 G HN -0.086 nan 8.290 nan 0.000 0.547 146 N N -1.166 117.441 118.700 -0.155 0.000 2.312 146 N HA 0.634 5.374 4.740 0.000 0.000 0.296 146 N C -1.090 174.144 175.510 -0.460 0.000 1.193 146 N CA -0.440 52.410 53.050 -0.333 0.000 0.773 146 N CB 2.346 40.526 38.487 -0.511 0.000 1.435 146 N HN 0.311 nan 8.380 nan 0.000 0.484 147 V N 1.800 121.414 119.914 -0.500 0.000 2.350 147 V HA 0.444 4.565 4.120 0.000 0.000 0.285 147 V C -1.076 174.780 176.094 -0.397 0.000 1.014 147 V CA -0.650 61.452 62.300 -0.330 0.000 0.831 147 V CB -0.368 31.373 31.823 -0.137 0.000 1.000 147 V HN 0.510 nan 8.190 nan 0.000 0.433 148 Y N 2.929 123.239 120.300 0.017 0.000 2.487 148 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 148 Y C 0.394 176.296 175.900 0.004 0.000 1.076 148 Y CA -1.013 57.096 58.100 0.015 0.000 1.115 148 Y CB 1.451 39.917 38.460 0.010 0.000 1.235 148 Y HN 0.429 nan 8.280 nan 0.000 0.468 149 L N 2.270 123.580 121.223 0.145 0.000 2.499 149 L HA 0.433 4.773 4.340 0.000 0.000 0.281 149 L C -0.144 176.749 176.870 0.037 0.000 1.234 149 L CA 0.137 54.979 54.840 0.002 0.000 0.839 149 L CB 0.504 42.517 42.059 -0.077 0.000 1.104 149 L HN 0.919 nan 8.230 nan 0.000 0.500 150 A N 4.844 127.663 122.820 -0.002 0.000 2.604 150 A HA 0.582 4.902 4.320 0.000 0.000 0.295 150 A C -1.177 176.465 177.584 0.097 0.000 1.067 150 A CA -0.723 51.359 52.037 0.074 0.000 0.683 150 A CB 1.503 20.573 19.000 0.118 0.000 1.281 150 A HN 0.744 nan 8.150 nan 0.000 0.407 151 R N 1.597 122.174 120.500 0.129 0.000 2.409 151 R HA 0.332 4.672 4.340 0.000 0.000 0.313 151 R C -0.787 175.586 176.300 0.123 0.000 0.953 151 R CA -0.453 55.710 56.100 0.105 0.000 0.849 151 R CB 1.095 31.411 30.300 0.027 0.000 1.171 151 R HN 0.767 nan 8.270 nan 0.000 0.458 152 E N 4.164 124.440 120.200 0.126 0.000 2.491 152 E HA -0.071 4.279 4.350 0.000 0.000 0.250 152 E C -0.006 176.534 176.600 -0.100 0.000 1.061 152 E CA 0.543 56.870 56.400 -0.123 0.000 0.942 152 E CB 0.707 30.364 29.700 -0.072 0.000 0.957 152 E HN 0.597 nan 8.360 nan 0.000 0.480 153 K N 3.157 123.459 120.400 -0.162 0.000 2.074 153 K HA -0.242 4.078 4.320 0.000 0.000 0.209 153 K C 1.863 178.423 176.600 -0.067 0.000 1.048 153 K CA 1.601 57.834 56.287 -0.090 0.000 0.926 153 K CB 0.083 32.525 32.500 -0.098 0.000 0.713 153 K HN 0.503 nan 8.250 nan 0.000 0.444 154 Q N 0.026 119.777 119.800 -0.082 0.000 2.269 154 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 154 Q C 1.340 177.323 176.000 -0.029 0.000 0.946 154 Q CA 1.202 56.969 55.803 -0.060 0.000 0.877 154 Q CB 0.436 29.125 28.738 -0.082 0.000 0.963 154 Q HN 0.296 nan 8.270 nan 0.000 0.472 155 S N -1.390 114.306 115.700 -0.006 0.000 2.559 155 S HA 0.210 4.680 4.470 0.000 0.000 0.226 155 S C 0.236 174.878 174.600 0.070 0.000 1.000 155 S CA -0.262 57.961 58.200 0.038 0.000 0.948 155 S CB 0.326 63.562 63.200 0.059 0.000 0.870 155 S HN 0.314 nan 8.310 nan 0.000 0.497 156 K N 0.175 120.600 120.400 0.042 0.000 3.104 156 K HA -0.232 4.088 4.320 0.000 0.000 0.285 156 K C -0.346 176.288 176.600 0.056 0.000 1.136 156 K CA 0.778 57.084 56.287 0.032 0.000 0.842 156 K CB -2.281 30.223 32.500 0.006 0.000 1.217 156 K HN 0.588 nan 8.250 nan 0.000 0.467 157 F N 2.172 122.097 119.950 -0.042 0.000 2.557 157 F HA 0.039 4.566 4.527 0.000 0.000 0.384 157 F C 0.867 176.653 175.800 -0.024 0.000 1.057 157 F CA -0.418 57.557 58.000 -0.043 0.000 1.169 157 F CB 0.345 39.299 39.000 -0.077 0.000 1.070 157 F HN -0.053 nan 8.300 nan 0.000 0.554 158 I N 7.748 128.085 120.570 -0.388 0.000 2.588 158 I HA 0.154 4.324 4.170 0.000 0.000 0.283 158 I C -0.214 175.824 176.117 -0.132 0.000 1.119 158 I CA 0.020 61.176 61.300 -0.240 0.000 1.419 158 I CB 0.538 38.378 38.000 -0.268 0.000 1.394 158 I HN 0.658 nan 8.210 nan 0.000 0.562 159 L N 4.910 126.154 121.223 0.035 0.000 2.933 159 L HA 0.860 5.200 4.340 0.000 0.000 0.271 159 L C -0.922 176.036 176.870 0.147 0.000 1.071 159 L CA -1.026 53.948 54.840 0.223 0.000 0.938 159 L CB 1.272 43.570 42.059 0.399 0.000 1.534 159 L HN 0.438 nan 8.230 nan 0.000 0.396 160 A N 0.925 123.895 122.820 0.250 0.000 2.288 160 A HA 0.827 5.147 4.320 0.000 0.000 0.320 160 A C -1.164 176.482 177.584 0.105 0.000 1.217 160 A CA -0.356 51.790 52.037 0.181 0.000 0.840 160 A CB 0.973 20.121 19.000 0.247 0.000 1.179 160 A HN 0.965 nan 8.150 nan 0.000 0.504 161 L N 2.477 123.731 121.223 0.052 0.000 2.319 161 L HA 0.518 4.858 4.340 0.000 0.000 0.281 161 L C -0.042 176.828 176.870 0.001 0.000 1.005 161 L CA -0.289 54.541 54.840 -0.017 0.000 0.828 161 L CB 1.261 43.262 42.059 -0.096 0.000 1.227 161 L HN 0.681 nan 8.230 nan 0.000 0.415 162 K N 4.445 124.832 120.400 -0.022 0.000 2.227 162 K HA 0.562 4.882 4.320 0.000 0.000 0.280 162 K C -1.397 175.176 176.600 -0.046 0.000 1.041 162 K CA -0.580 55.680 56.287 -0.046 0.000 0.905 162 K CB 1.400 33.873 32.500 -0.046 0.000 1.068 162 K HN 0.524 nan 8.250 nan 0.000 0.470 163 V N 5.607 125.477 119.914 -0.074 0.000 2.612 163 V HA 0.495 4.615 4.120 0.000 0.000 0.301 163 V C -0.909 174.979 176.094 -0.342 0.000 1.046 163 V CA -0.803 61.411 62.300 -0.144 0.000 0.946 163 V CB 1.417 33.208 31.823 -0.054 0.000 1.003 163 V HN 0.673 nan 8.190 nan 0.000 0.459 164 L N 4.598 125.512 121.223 -0.515 0.000 2.482 164 L HA 0.556 4.897 4.340 0.000 0.000 0.263 164 L C -0.989 175.530 176.870 -0.584 0.000 0.957 164 L CA -0.098 54.446 54.840 -0.493 0.000 0.836 164 L CB 1.736 43.614 42.059 -0.301 0.000 1.324 164 L HN 0.374 nan 8.230 nan 0.000 0.406 165 F N 1.187 121.106 119.950 -0.052 0.000 2.411 165 F HA 0.416 4.943 4.527 0.000 0.000 0.350 165 F C 1.482 177.238 175.800 -0.074 0.000 1.114 165 F CA -0.658 57.307 58.000 -0.058 0.000 1.135 165 F CB 1.091 40.090 39.000 -0.002 0.000 1.120 165 F HN 0.481 nan 8.300 nan 0.000 0.495 166 K N 2.069 122.497 120.400 0.046 0.000 2.281 166 K HA -0.194 4.126 4.320 0.000 0.000 0.203 166 K C 2.037 178.653 176.600 0.028 0.000 1.046 166 K CA 1.143 57.418 56.287 -0.019 0.000 0.938 166 K CB -0.250 32.218 32.500 -0.054 0.000 0.737 166 K HN 0.801 nan 8.250 nan 0.000 0.458 167 A N 1.899 124.772 122.820 0.089 0.000 1.829 167 A HA -0.307 4.013 4.320 0.000 0.000 0.216 167 A C 2.508 180.141 177.584 0.082 0.000 1.207 167 A CA 2.676 54.754 52.037 0.069 0.000 0.622 167 A CB -1.423 17.608 19.000 0.053 0.000 0.846 167 A HN 0.418 nan 8.150 nan 0.000 0.447 168 Q N -1.150 118.737 119.800 0.146 0.000 2.376 168 Q HA 0.122 4.462 4.340 0.000 0.000 0.211 168 Q C 2.384 178.481 176.000 0.161 0.000 0.986 168 Q CA 2.865 58.781 55.803 0.188 0.000 0.886 168 Q CB -1.942 26.981 28.738 0.307 0.000 0.927 168 Q HN 1.455 nan 8.270 nan 0.000 0.457 169 L N 0.193 121.451 121.223 0.058 0.000 1.937 169 L HA -0.149 4.192 4.340 0.000 0.000 0.213 169 L C 2.588 179.442 176.870 -0.027 0.000 1.077 169 L CA 2.756 57.558 54.840 -0.063 0.000 0.758 169 L CB -1.584 40.405 42.059 -0.116 0.000 0.888 169 L HN 0.579 nan 8.230 nan 0.000 0.433 170 E N 0.581 120.772 120.200 -0.016 0.000 2.204 170 E HA -0.064 4.286 4.350 0.000 0.000 0.195 170 E C 2.435 179.046 176.600 0.018 0.000 0.990 170 E CA 1.669 58.064 56.400 -0.007 0.000 0.821 170 E CB -0.498 29.195 29.700 -0.012 0.000 0.750 170 E HN 0.753 nan 8.360 nan 0.000 0.477 171 K N 0.520 120.942 120.400 0.037 0.000 2.360 171 K HA 0.085 4.405 4.320 0.000 0.000 0.201 171 K C 1.873 178.513 176.600 0.066 0.000 1.046 171 K CA 1.568 57.885 56.287 0.049 0.000 0.940 171 K CB -0.570 31.967 32.500 0.061 0.000 0.748 171 K HN 0.263 nan 8.250 nan 0.000 0.465 172 A N -2.138 120.729 122.820 0.078 0.000 2.287 172 A HA 0.503 4.824 4.320 0.000 0.000 0.214 172 A C 2.193 179.813 177.584 0.060 0.000 1.228 172 A CA 1.123 53.220 52.037 0.099 0.000 0.939 172 A CB 0.044 19.162 19.000 0.197 0.000 0.992 172 A HN 1.447 nan 8.150 nan 0.000 0.502 173 G N -0.093 108.723 108.800 0.026 0.000 2.196 173 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 173 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 173 G C 1.028 175.934 174.900 0.011 0.000 0.975 173 G CA 1.196 46.303 45.100 0.012 0.000 0.648 173 G HN 1.529 nan 8.290 nan 0.000 0.538 174 V N -1.364 118.550 119.914 0.001 0.000 3.559 174 V HA 0.233 4.353 4.120 0.000 0.000 0.272 174 V C 1.858 177.917 176.094 -0.059 0.000 1.235 174 V CA 1.763 64.059 62.300 -0.006 0.000 1.192 174 V CB -0.748 31.070 31.823 -0.007 0.000 0.930 174 V HN 0.569 nan 8.190 nan 0.000 0.492 175 E N 0.244 120.411 120.200 -0.055 0.000 2.153 175 E HA -0.219 4.131 4.350 0.000 0.000 0.194 175 E C 2.074 178.659 176.600 -0.024 0.000 0.988 175 E CA 1.449 57.802 56.400 -0.078 0.000 0.811 175 E CB -0.404 29.255 29.700 -0.069 0.000 0.746 175 E HN 0.864 nan 8.360 nan 0.000 0.466 176 H N 1.122 120.157 119.070 -0.058 0.000 2.387 176 H HA -0.104 4.452 4.556 0.000 0.000 0.299 176 H C 1.944 177.256 175.328 -0.026 0.000 1.090 176 H CA 1.517 57.543 56.048 -0.037 0.000 1.332 176 H CB 0.330 30.081 29.762 -0.017 0.000 1.386 176 H HN 0.228 nan 8.280 nan 0.000 0.516 177 Q N 0.086 119.827 119.800 -0.098 0.000 1.993 177 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 177 Q C 2.572 178.491 176.000 -0.135 0.000 0.984 177 Q CA 1.320 57.050 55.803 -0.122 0.000 0.837 177 Q CB -0.074 28.657 28.738 -0.010 0.000 0.902 177 Q HN 0.287 nan 8.270 nan 0.000 0.423 178 L N 1.156 122.294 121.223 -0.141 0.000 1.997 178 L HA -0.318 4.022 4.340 0.000 0.000 0.216 178 L C 2.662 179.435 176.870 -0.161 0.000 1.074 178 L CA 2.789 57.530 54.840 -0.165 0.000 0.763 178 L CB -0.882 41.045 42.059 -0.220 0.000 0.890 178 L HN 0.180 nan 8.230 nan 0.000 0.434 179 R N -0.410 119.991 120.500 -0.166 0.000 2.120 179 R HA -0.107 4.233 4.340 0.000 0.000 0.234 179 R C 2.422 178.640 176.300 -0.136 0.000 1.123 179 R CA 1.741 57.750 56.100 -0.152 0.000 0.975 179 R CB -1.275 28.962 30.300 -0.106 0.000 0.866 179 R HN 0.580 nan 8.270 nan 0.000 0.446 180 R N -0.425 119.953 120.500 -0.205 0.000 2.127 180 R HA -0.009 4.332 4.340 0.000 0.000 0.217 180 R C 2.154 178.407 176.300 -0.079 0.000 1.074 180 R CA 1.246 57.233 56.100 -0.188 0.000 0.991 180 R CB -0.038 30.038 30.300 -0.373 0.000 0.895 180 R HN 0.699 nan 8.270 nan 0.000 0.450 181 E N -0.053 120.105 120.200 -0.071 0.000 2.033 181 E HA -0.104 4.247 4.350 0.000 0.000 0.189 181 E C 1.828 178.400 176.600 -0.047 0.000 0.979 181 E CA 0.938 57.324 56.400 -0.022 0.000 0.802 181 E CB 0.151 29.853 29.700 0.003 0.000 0.763 181 E HN 0.083 nan 8.360 nan 0.000 0.449 182 V N 1.784 121.668 119.914 -0.051 0.000 2.380 182 V HA -0.290 3.830 4.120 0.000 0.000 0.251 182 V C 2.426 178.532 176.094 0.020 0.000 1.063 182 V CA 2.268 64.554 62.300 -0.023 0.000 1.055 182 V CB -0.665 31.124 31.823 -0.056 0.000 0.657 182 V HN 0.371 nan 8.190 nan 0.000 0.455 183 E N 0.799 121.009 120.200 0.016 0.000 2.021 183 E HA -0.231 4.119 4.350 0.000 0.000 0.200 183 E C 1.886 178.540 176.600 0.090 0.000 1.015 183 E CA 2.302 58.750 56.400 0.079 0.000 0.824 183 E CB -0.438 29.286 29.700 0.040 0.000 0.762 183 E HN 0.591 nan 8.360 nan 0.000 0.454 184 I N 0.313 120.884 120.570 0.002 0.000 2.076 184 I HA -0.312 3.858 4.170 0.000 0.000 0.237 184 I C 2.900 178.901 176.117 -0.194 0.000 1.059 184 I CA 1.879 63.141 61.300 -0.064 0.000 1.317 184 I CB -0.746 37.175 38.000 -0.132 0.000 1.037 184 I HN 0.284 nan 8.210 nan 0.000 0.398 185 Q N 1.254 120.802 119.800 -0.420 0.000 2.173 185 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 185 Q C 2.245 178.090 176.000 -0.258 0.000 0.989 185 Q CA 2.685 58.142 55.803 -0.577 0.000 0.872 185 Q CB -0.115 28.301 28.738 -0.537 0.000 0.909 185 Q HN 0.652 nan 8.270 nan 0.000 0.420 186 S N -1.312 114.307 115.700 -0.136 0.000 2.469 186 S HA -0.165 4.305 4.470 0.000 0.000 0.238 186 S C 0.425 174.857 174.600 -0.281 0.000 0.998 186 S CA 1.183 59.287 58.200 -0.160 0.000 0.957 186 S CB -0.245 62.902 63.200 -0.087 0.000 0.764 186 S HN 0.538 nan 8.310 nan 0.000 0.514 187 H N 0.398 119.438 119.070 -0.049 0.000 2.505 187 H HA 0.602 5.158 4.556 0.000 0.000 0.260 187 H C -0.824 174.518 175.328 0.024 0.000 1.232 187 H CA -0.332 55.715 56.048 -0.002 0.000 0.991 187 H CB 0.144 29.916 29.762 0.018 0.000 1.729 187 H HN 0.257 nan 8.280 nan 0.000 0.561 188 L N 0.902 122.165 121.223 0.066 0.000 2.431 188 L HA 0.572 4.912 4.340 0.000 0.000 0.266 188 L C -0.499 176.419 176.870 0.081 0.000 0.978 188 L CA -0.956 53.972 54.840 0.147 0.000 0.822 188 L CB 2.141 44.258 42.059 0.097 0.000 1.310 188 L HN 0.139 nan 8.230 nan 0.000 0.409 189 R N 2.788 123.348 120.500 0.099 0.000 2.422 189 R HA 0.503 4.844 4.340 0.000 0.000 0.307 189 R C -1.362 174.790 176.300 -0.246 0.000 1.004 189 R CA -0.638 55.442 56.100 -0.034 0.000 0.882 189 R CB 1.607 31.925 30.300 0.031 0.000 1.164 189 R HN 0.581 nan 8.270 nan 0.000 0.489 190 H N 2.977 121.876 119.070 -0.285 0.000 3.123 190 H HA 0.199 4.756 4.556 0.000 0.000 0.346 190 H C -2.201 173.040 175.328 -0.146 0.000 1.138 190 H CA -1.348 54.507 56.048 -0.323 0.000 1.273 190 H CB 2.748 32.206 29.762 -0.508 0.000 1.926 190 H HN 0.088 nan 8.280 nan 0.000 0.524 191 P HA -0.084 nan 4.420 nan 0.000 0.220 191 P C 0.596 177.967 177.300 0.118 0.000 1.144 191 P CA 1.123 64.203 63.100 -0.033 0.000 0.800 191 P CB 0.436 32.065 31.700 -0.117 0.000 0.772 192 N N -1.329 117.582 118.700 0.351 0.000 2.205 192 N HA 0.159 4.899 4.740 0.000 0.000 0.201 192 N C 0.140 175.699 175.510 0.081 0.000 1.128 192 N CA 0.132 53.295 53.050 0.188 0.000 0.867 192 N CB 0.667 39.249 38.487 0.158 0.000 0.996 192 N HN 0.220 nan 8.380 nan 0.000 0.503 193 I N 1.549 122.179 120.570 0.100 0.000 2.382 193 I HA 0.197 4.367 4.170 0.000 0.000 0.285 193 I C -0.144 176.024 176.117 0.084 0.000 1.007 193 I CA -0.976 60.384 61.300 0.101 0.000 1.142 193 I CB 1.817 39.899 38.000 0.137 0.000 1.289 193 I HN -0.170 nan 8.210 nan 0.000 0.453 194 L N 6.954 128.226 121.223 0.082 0.000 2.578 194 L HA 0.034 4.374 4.340 0.000 0.000 0.279 194 L C 0.563 177.427 176.870 -0.011 0.000 1.227 194 L CA 0.768 55.629 54.840 0.035 0.000 0.900 194 L CB 0.123 42.208 42.059 0.043 0.000 1.144 194 L HN 0.569 nan 8.230 nan 0.000 0.496 195 R N 4.042 124.463 120.500 -0.131 0.000 2.457 195 R HA 0.498 4.838 4.340 0.000 0.000 0.284 195 R C -1.005 175.032 176.300 -0.438 0.000 1.024 195 R CA -0.621 55.304 56.100 -0.292 0.000 1.025 195 R CB 0.843 30.901 30.300 -0.403 0.000 1.063 195 R HN 0.721 nan 8.270 nan 0.000 0.493 196 L N 5.176 126.184 121.223 -0.358 0.000 2.301 196 L HA 0.247 4.587 4.340 0.000 0.000 0.278 196 L C -0.261 176.437 176.870 -0.286 0.000 1.022 196 L CA -0.449 54.221 54.840 -0.284 0.000 0.854 196 L CB 0.675 42.658 42.059 -0.126 0.000 1.226 196 L HN 0.860 nan 8.230 nan 0.000 0.429 197 Y N 4.125 124.388 120.300 -0.061 0.000 2.114 197 Y HA 0.066 4.617 4.550 0.000 0.000 0.284 197 Y C 1.634 177.429 175.900 -0.174 0.000 1.143 197 Y CA 1.082 59.113 58.100 -0.115 0.000 1.135 197 Y CB -0.082 38.296 38.460 -0.137 0.000 0.980 197 Y HN 0.612 nan 8.280 nan 0.000 0.499 198 G N -2.389 106.384 108.800 -0.045 0.000 2.578 198 G HA2 0.509 4.469 3.960 0.000 0.000 0.302 198 G HA3 0.509 4.469 3.960 0.000 0.000 0.302 198 G C -1.851 172.965 174.900 -0.140 0.000 1.243 198 G CA -0.292 44.658 45.100 -0.250 0.000 0.843 198 G HN 0.226 nan 8.290 nan 0.000 0.486 199 Y N -2.495 117.840 120.300 0.059 0.000 2.818 199 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 199 Y C -1.391 174.709 175.900 0.335 0.000 1.283 199 Y CA -1.739 56.427 58.100 0.110 0.000 1.075 199 Y CB 1.343 39.819 38.460 0.026 0.000 1.370 199 Y HN 1.603 nan 8.280 nan 0.000 0.448 200 F N -0.774 119.412 119.950 0.394 0.000 2.728 200 F HA 0.507 5.034 4.527 0.000 0.000 0.315 200 F C -1.999 173.913 175.800 0.187 0.000 1.096 200 F CA -1.082 57.061 58.000 0.239 0.000 0.997 200 F CB 0.758 39.928 39.000 0.284 0.000 1.252 200 F HN 0.892 nan 8.300 nan 0.000 0.458 201 H N 0.949 120.148 119.070 0.215 0.000 2.621 201 H HA 0.741 5.297 4.556 0.000 0.000 0.360 201 H C -1.436 174.011 175.328 0.199 0.000 1.163 201 H CA -0.474 55.572 56.048 -0.003 0.000 1.194 201 H CB 2.599 32.312 29.762 -0.081 0.000 1.649 201 H HN 0.800 nan 8.280 nan 0.000 0.532 202 D N 1.373 121.937 120.400 0.273 0.000 2.707 202 D HA 0.234 4.874 4.640 0.000 0.000 0.223 202 D C 1.508 177.930 176.300 0.203 0.000 1.208 202 D CA -0.146 54.042 54.000 0.313 0.000 1.081 202 D CB -0.052 41.004 40.800 0.426 0.000 1.216 202 D HN 0.492 nan 8.370 nan 0.000 0.633 203 A N -0.530 122.400 122.820 0.183 0.000 1.881 203 A HA -0.184 4.136 4.320 0.000 0.000 0.219 203 A C 2.026 179.664 177.584 0.090 0.000 1.215 203 A CA 4.100 56.215 52.037 0.129 0.000 0.648 203 A CB -1.192 17.885 19.000 0.127 0.000 0.832 203 A HN 0.702 nan 8.150 nan 0.000 0.455 204 T N -3.679 110.924 114.554 0.081 0.000 3.186 204 T HA 0.340 4.690 4.350 0.000 0.000 0.292 204 T C 0.120 174.823 174.700 0.005 0.000 0.915 204 T CA -0.229 61.904 62.100 0.055 0.000 0.902 204 T CB 0.011 68.934 68.868 0.092 0.000 1.192 204 T HN 0.354 nan 8.240 nan 0.000 0.563 205 R N 0.531 120.967 120.500 -0.108 0.000 2.787 205 R HA 0.791 5.131 4.340 0.000 0.000 0.271 205 R C -1.053 174.870 176.300 -0.628 0.000 0.993 205 R CA -0.543 55.305 56.100 -0.420 0.000 0.993 205 R CB 1.827 31.727 30.300 -0.667 0.000 1.155 205 R HN 0.089 nan 8.270 nan 0.000 0.486 206 V N 2.702 122.194 119.914 -0.703 0.000 2.459 206 V HA 0.439 4.560 4.120 0.000 0.000 0.295 206 V C -1.142 174.466 176.094 -0.810 0.000 1.029 206 V CA -0.698 61.244 62.300 -0.595 0.000 0.874 206 V CB 1.118 32.728 31.823 -0.354 0.000 0.985 206 V HN 0.544 nan 8.190 nan 0.000 0.438 207 Y N 4.489 124.522 120.300 -0.446 0.000 2.364 207 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 207 Y C -0.384 175.299 175.900 -0.362 0.000 0.975 207 Y CA -1.367 56.375 58.100 -0.596 0.000 1.089 207 Y CB 1.772 39.426 38.460 -1.344 0.000 1.192 207 Y HN 0.375 nan 8.280 nan 0.000 0.454 208 L N 5.124 126.303 121.223 -0.073 0.000 2.353 208 L HA 0.502 4.842 4.340 0.000 0.000 0.270 208 L C -0.773 176.089 176.870 -0.013 0.000 1.003 208 L CA -0.943 53.891 54.840 -0.011 0.000 0.862 208 L CB 0.663 42.705 42.059 -0.028 0.000 1.221 208 L HN 0.558 nan 8.230 nan 0.000 0.430 209 I N 5.789 126.363 120.570 0.005 0.000 2.329 209 I HA 0.184 4.354 4.170 0.000 0.000 0.295 209 I C -0.219 175.968 176.117 0.116 0.000 1.109 209 I CA 0.216 61.521 61.300 0.008 0.000 1.297 209 I CB 0.133 38.101 38.000 -0.052 0.000 1.433 209 I HN 0.385 nan 8.210 nan 0.000 0.509 210 L N 5.662 126.969 121.223 0.141 0.000 2.319 210 L HA 0.429 4.769 4.340 0.000 0.000 0.267 210 L C 0.396 177.421 176.870 0.258 0.000 1.011 210 L CA -0.801 54.097 54.840 0.095 0.000 0.818 210 L CB 1.783 43.875 42.059 0.056 0.000 1.316 210 L HN 0.516 nan 8.230 nan 0.000 0.432 211 E N 1.076 121.316 120.200 0.066 0.000 2.384 211 E HA -0.034 4.316 4.350 0.000 0.000 0.266 211 E C -1.564 175.195 176.600 0.266 0.000 1.012 211 E CA -0.178 56.388 56.400 0.276 0.000 0.901 211 E CB 0.679 30.402 29.700 0.037 0.000 0.967 211 E HN 0.439 nan 8.360 nan 0.000 0.435 212 Y N 3.168 123.577 120.300 0.182 0.000 2.326 212 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 212 Y C -0.905 175.033 175.900 0.064 0.000 1.023 212 Y CA -0.776 57.383 58.100 0.098 0.000 1.143 212 Y CB 1.163 39.672 38.460 0.082 0.000 1.183 212 Y HN 0.516 nan 8.280 nan 0.000 0.485 213 A N 8.695 131.176 122.820 -0.565 0.000 2.280 213 A HA 0.434 4.754 4.320 0.000 0.000 0.320 213 A C -2.201 174.889 177.584 -0.823 0.000 1.366 213 A CA -1.748 49.970 52.037 -0.533 0.000 0.938 213 A CB 0.353 19.214 19.000 -0.232 0.000 1.157 213 A HN 0.772 nan 8.150 nan 0.000 0.536 214 P HA -0.151 nan 4.420 nan 0.000 0.215 214 P C 1.326 178.516 177.300 -0.182 0.000 1.157 214 P CA 1.071 63.898 63.100 -0.455 0.000 0.868 214 P CB 0.203 31.808 31.700 -0.158 0.000 0.788 215 R N -0.897 119.518 120.500 -0.142 0.000 2.276 215 R HA 0.200 4.540 4.340 0.000 0.000 0.203 215 R C 1.404 177.675 176.300 -0.049 0.000 1.017 215 R CA 1.017 57.077 56.100 -0.067 0.000 1.010 215 R CB -0.988 29.281 30.300 -0.052 0.000 0.900 215 R HN 0.287 nan 8.270 nan 0.000 0.469 216 G N 1.450 110.204 108.800 -0.077 0.000 2.512 216 G HA2 -0.230 3.730 3.960 0.000 0.000 0.210 216 G HA3 -0.230 3.730 3.960 0.000 0.000 0.210 216 G C -1.044 173.842 174.900 -0.022 0.000 1.295 216 G CA -0.291 44.790 45.100 -0.032 0.000 0.934 216 G HN 0.299 nan 8.290 nan 0.000 0.554 217 E N -0.191 120.020 120.200 0.018 0.000 2.231 217 E HA 0.583 4.933 4.350 0.000 0.000 0.277 217 E C 1.101 177.742 176.600 0.068 0.000 0.999 217 E CA -0.470 55.952 56.400 0.036 0.000 0.827 217 E CB 2.180 31.916 29.700 0.060 0.000 1.101 217 E HN 0.435 nan 8.360 nan 0.000 0.393 218 V N 2.255 122.198 119.914 0.049 0.000 2.490 218 V HA -0.283 3.837 4.120 0.000 0.000 0.250 218 V C 1.841 178.038 176.094 0.172 0.000 1.061 218 V CA 1.815 64.153 62.300 0.062 0.000 1.064 218 V CB -1.177 30.633 31.823 -0.022 0.000 0.670 218 V HN 0.764 nan 8.190 nan 0.000 0.461 219 Y N 1.253 121.582 120.300 0.048 0.000 2.089 219 Y HA -0.246 4.305 4.550 0.000 0.000 0.282 219 Y C 2.644 178.580 175.900 0.060 0.000 1.139 219 Y CA 1.983 60.112 58.100 0.048 0.000 1.123 219 Y CB -0.189 38.276 38.460 0.008 0.000 0.980 219 Y HN 0.043 nan 8.280 nan 0.000 0.493 220 K N -0.071 120.490 120.400 0.269 0.000 2.044 220 K HA -0.283 4.037 4.320 0.000 0.000 0.210 220 K C 2.039 178.675 176.600 0.061 0.000 1.049 220 K CA 1.944 58.323 56.287 0.153 0.000 0.927 220 K CB -0.293 32.305 32.500 0.163 0.000 0.713 220 K HN 0.318 nan 8.250 nan 0.000 0.443 221 E N 1.317 121.580 120.200 0.105 0.000 2.070 221 E HA -0.158 4.192 4.350 0.000 0.000 0.197 221 E C 1.892 178.625 176.600 0.223 0.000 1.004 221 E CA 1.013 57.504 56.400 0.151 0.000 0.805 221 E CB -0.243 29.556 29.700 0.165 0.000 0.744 221 E HN 0.195 nan 8.360 nan 0.000 0.451 222 L N 0.101 121.434 121.223 0.183 0.000 2.083 222 L HA -0.249 4.091 4.340 0.000 0.000 0.209 222 L C 2.557 179.349 176.870 -0.131 0.000 1.083 222 L CA 1.518 56.314 54.840 -0.072 0.000 0.752 222 L CB -0.213 41.681 42.059 -0.276 0.000 0.899 222 L HN 0.329 nan 8.230 nan 0.000 0.433 223 Q N -0.210 119.487 119.800 -0.171 0.000 2.050 223 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 223 Q C 2.144 178.115 176.000 -0.047 0.000 0.980 223 Q CA 1.816 57.527 55.803 -0.154 0.000 0.840 223 Q CB 0.142 28.784 28.738 -0.160 0.000 0.898 223 Q HN 0.423 nan 8.270 nan 0.000 0.424 224 K N -0.250 120.152 120.400 0.002 0.000 2.155 224 K HA -0.058 4.262 4.320 0.000 0.000 0.203 224 K C 1.806 178.429 176.600 0.037 0.000 1.052 224 K CA 0.859 57.161 56.287 0.026 0.000 0.948 224 K CB 0.141 32.666 32.500 0.041 0.000 0.728 224 K HN 0.240 nan 8.250 nan 0.000 0.448 225 L N -0.232 121.037 121.223 0.076 0.000 2.513 225 L HA 0.097 4.437 4.340 0.000 0.000 0.222 225 L C 0.923 177.819 176.870 0.044 0.000 1.096 225 L CA 0.002 54.901 54.840 0.099 0.000 0.857 225 L CB 0.049 42.251 42.059 0.238 0.000 1.026 225 L HN 0.109 nan 8.230 nan 0.000 0.469 226 S N -0.237 115.456 115.700 -0.011 0.000 1.402 226 S HA -0.247 4.224 4.470 0.000 0.000 0.247 226 S C 0.363 174.891 174.600 -0.121 0.000 0.661 226 S CA 2.121 60.285 58.200 -0.060 0.000 1.198 226 S CB -0.535 62.640 63.200 -0.041 0.000 1.282 226 S HN 0.658 nan 8.310 nan 0.000 0.501 227 K N 0.047 120.391 120.400 -0.093 0.000 2.430 227 K HA 0.761 5.081 4.320 0.000 0.000 0.268 227 K C -1.567 175.079 176.600 0.076 0.000 1.043 227 K CA -0.986 55.204 56.287 -0.162 0.000 0.899 227 K CB 0.900 33.343 32.500 -0.095 0.000 1.472 227 K HN 0.117 nan 8.250 nan 0.000 0.451 228 F N 1.697 121.671 119.950 0.040 0.000 2.480 228 F HA 0.233 4.760 4.527 0.000 0.000 0.329 228 F C 0.039 175.848 175.800 0.015 0.000 1.091 228 F CA -1.557 56.454 58.000 0.018 0.000 0.972 228 F CB 1.120 40.134 39.000 0.023 0.000 1.150 228 F HN 0.691 nan 8.300 nan 0.000 0.467 229 D N 0.465 120.967 120.400 0.170 0.000 2.354 229 D HA 0.003 4.643 4.640 0.000 0.000 0.238 229 D C 0.748 177.117 176.300 0.116 0.000 1.250 229 D CA -0.118 53.933 54.000 0.084 0.000 0.911 229 D CB 0.598 41.403 40.800 0.008 0.000 1.163 229 D HN 0.651 nan 8.370 nan 0.000 0.456 230 E N -0.216 120.053 120.200 0.115 0.000 2.110 230 E HA -0.248 4.102 4.350 0.000 0.000 0.193 230 E C 1.816 178.376 176.600 -0.067 0.000 0.988 230 E CA 1.119 57.612 56.400 0.155 0.000 0.804 230 E CB -0.139 29.672 29.700 0.186 0.000 0.745 230 E HN 0.461 nan 8.360 nan 0.000 0.458 231 Q N 0.621 120.350 119.800 -0.119 0.000 2.050 231 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 231 Q C 2.087 177.945 176.000 -0.237 0.000 0.980 231 Q CA 1.264 56.947 55.803 -0.201 0.000 0.840 231 Q CB -0.232 28.404 28.738 -0.171 0.000 0.898 231 Q HN 0.139 nan 8.270 nan 0.000 0.424 232 R N -0.301 120.061 120.500 -0.230 0.000 2.066 232 R HA -0.105 4.236 4.340 0.000 0.000 0.232 232 R C 1.921 178.000 176.300 -0.369 0.000 1.131 232 R CA 1.743 57.595 56.100 -0.413 0.000 0.955 232 R CB -0.259 29.784 30.300 -0.430 0.000 0.851 232 R HN 0.265 nan 8.270 nan 0.000 0.432 233 T N 0.794 115.341 114.554 -0.012 0.000 2.652 233 T HA -0.155 4.195 4.350 0.000 0.000 0.267 233 T C 1.814 176.623 174.700 0.181 0.000 1.039 233 T CA 1.590 63.829 62.100 0.232 0.000 1.153 233 T CB -0.376 68.770 68.868 0.463 0.000 0.863 233 T HN 0.466 nan 8.240 nan 0.000 0.428 234 A N 1.144 123.957 122.820 -0.011 0.000 1.978 234 A HA -0.143 4.177 4.320 0.000 0.000 0.220 234 A C 2.498 180.030 177.584 -0.086 0.000 1.170 234 A CA 2.152 54.085 52.037 -0.172 0.000 0.636 234 A CB -1.060 17.569 19.000 -0.618 0.000 0.810 234 A HN 0.545 nan 8.150 nan 0.000 0.448 235 T N -1.604 112.854 114.554 -0.161 0.000 2.809 235 T HA -0.054 4.296 4.350 0.000 0.000 0.260 235 T C 1.742 176.410 174.700 -0.054 0.000 1.039 235 T CA 1.271 63.275 62.100 -0.160 0.000 1.141 235 T CB -0.451 68.244 68.868 -0.289 0.000 0.869 235 T HN 0.442 nan 8.240 nan 0.000 0.437 236 Y N 1.722 121.993 120.300 -0.048 0.000 2.151 236 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 236 Y C 2.408 178.373 175.900 0.108 0.000 1.166 236 Y CA 0.006 58.098 58.100 -0.013 0.000 1.163 236 Y CB -0.844 37.532 38.460 -0.141 0.000 0.974 236 Y HN 0.141 nan 8.280 nan 0.000 0.511 237 I N -0.497 120.270 120.570 0.330 0.000 2.163 237 I HA -0.289 3.881 4.170 0.000 0.000 0.243 237 I C 2.190 178.413 176.117 0.177 0.000 1.085 237 I CA 1.907 63.373 61.300 0.277 0.000 1.347 237 I CB -1.786 36.396 38.000 0.302 0.000 1.044 237 I HN 0.205 nan 8.210 nan 0.000 0.408 238 T N 0.866 115.498 114.554 0.130 0.000 2.720 238 T HA -0.194 4.157 4.350 0.000 0.000 0.268 238 T C 1.727 176.485 174.700 0.095 0.000 1.037 238 T CA 1.487 63.643 62.100 0.093 0.000 1.144 238 T CB -0.303 68.593 68.868 0.046 0.000 0.864 238 T HN 0.477 nan 8.240 nan 0.000 0.444 239 E N 0.936 121.198 120.200 0.103 0.000 2.047 239 E HA 0.010 4.360 4.350 0.000 0.000 0.191 239 E C 2.285 178.931 176.600 0.077 0.000 0.987 239 E CA 0.677 57.140 56.400 0.105 0.000 0.799 239 E CB -0.341 29.431 29.700 0.121 0.000 0.752 239 E HN 0.360 nan 8.360 nan 0.000 0.449 240 L N 0.888 122.165 121.223 0.090 0.000 2.042 240 L HA -0.215 4.125 4.340 0.000 0.000 0.210 240 L C 2.605 179.489 176.870 0.024 0.000 1.076 240 L CA 1.063 55.927 54.840 0.040 0.000 0.749 240 L CB -0.422 41.684 42.059 0.079 0.000 0.893 240 L HN 0.169 nan 8.230 nan 0.000 0.432 241 A N 0.164 123.027 122.820 0.071 0.000 1.908 241 A HA -0.238 4.083 4.320 0.000 0.000 0.218 241 A C 1.986 179.612 177.584 0.069 0.000 1.181 241 A CA 2.089 54.175 52.037 0.082 0.000 0.627 241 A CB -0.570 18.494 19.000 0.106 0.000 0.818 241 A HN 0.483 nan 8.150 nan 0.000 0.445 242 N N 0.593 119.334 118.700 0.068 0.000 2.080 242 N HA -0.075 4.665 4.740 0.000 0.000 0.189 242 N C 1.917 177.392 175.510 -0.057 0.000 1.036 242 N CA 1.715 54.820 53.050 0.092 0.000 0.846 242 N CB -0.863 37.736 38.487 0.186 0.000 1.015 242 N HN 0.439 nan 8.380 nan 0.000 0.423 243 A N 1.182 123.821 122.820 -0.301 0.000 1.948 243 A HA -0.087 4.233 4.320 0.000 0.000 0.220 243 A C 2.348 179.821 177.584 -0.186 0.000 1.177 243 A CA 1.099 52.788 52.037 -0.579 0.000 0.636 243 A CB -0.692 18.064 19.000 -0.407 0.000 0.815 243 A HN 0.229 nan 8.150 nan 0.000 0.449 244 L N -1.390 119.761 121.223 -0.121 0.000 2.127 244 L HA -0.070 4.271 4.340 0.000 0.000 0.203 244 L C 2.886 179.653 176.870 -0.172 0.000 1.080 244 L CA 1.161 55.885 54.840 -0.194 0.000 0.768 244 L CB -0.383 41.600 42.059 -0.126 0.000 0.924 244 L HN 0.510 nan 8.230 nan 0.000 0.444 245 S N -0.476 115.247 115.700 0.038 0.000 2.374 245 S HA -0.302 4.168 4.470 0.000 0.000 0.227 245 S C 2.050 176.729 174.600 0.131 0.000 1.037 245 S CA 1.662 59.942 58.200 0.134 0.000 1.024 245 S CB -0.365 62.924 63.200 0.148 0.000 0.861 245 S HN 0.482 nan 8.310 nan 0.000 0.456 246 Y N 1.235 121.539 120.300 0.006 0.000 2.089 246 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 246 Y C 2.705 178.617 175.900 0.020 0.000 1.139 246 Y CA 1.816 59.944 58.100 0.047 0.000 1.123 246 Y CB -1.055 37.456 38.460 0.086 0.000 0.980 246 Y HN 0.391 nan 8.280 nan 0.000 0.493 247 C N 0.427 119.742 119.300 0.024 0.000 2.401 247 C HA -0.241 4.219 4.460 0.000 0.000 0.276 247 C C 1.265 176.196 174.990 -0.099 0.000 1.233 247 C CA 1.311 60.278 59.018 -0.085 0.000 1.753 247 C CB -1.998 25.707 27.740 -0.058 0.000 2.029 247 C HN 0.519 nan 8.230 nan 0.000 0.478 248 H N 0.325 119.405 119.070 0.016 0.000 2.998 248 H HA 0.223 4.779 4.556 0.000 0.000 0.241 248 H C 1.061 176.378 175.328 -0.018 0.000 1.852 248 H CA 0.339 56.394 56.048 0.013 0.000 1.419 248 H CB 0.062 29.851 29.762 0.045 0.000 1.793 248 H HN 0.660 nan 8.280 nan 0.000 0.553 249 S N -0.758 114.961 115.700 0.031 0.000 1.512 249 S HA -0.102 4.368 4.470 0.000 0.000 0.155 249 S C 1.420 175.971 174.600 -0.081 0.000 0.623 249 S CA -0.017 58.170 58.200 -0.022 0.000 1.671 249 S CB -0.452 62.723 63.200 -0.041 0.000 0.969 249 S HN 0.406 nan 8.310 nan 0.000 0.348 250 K N 1.288 121.590 120.400 -0.163 0.000 2.444 250 K HA 0.720 5.040 4.320 0.000 0.000 0.193 250 K C 1.369 177.955 176.600 -0.022 0.000 1.024 250 K CA 1.210 57.418 56.287 -0.132 0.000 1.077 250 K CB -1.323 31.033 32.500 -0.239 0.000 0.833 250 K HN 1.809 nan 8.250 nan 0.000 0.517 251 R N -1.381 119.128 120.500 0.014 0.000 3.656 251 R HA -0.097 4.243 4.340 0.000 0.000 0.297 251 R C 0.092 176.414 176.300 0.037 0.000 1.166 251 R CA 1.129 57.271 56.100 0.069 0.000 0.799 251 R CB -3.200 27.163 30.300 0.105 0.000 1.285 251 R HN 0.715 nan 8.270 nan 0.000 0.477 252 V N 0.250 120.171 119.914 0.011 0.000 2.555 252 V HA 0.788 4.908 4.120 0.000 0.000 0.302 252 V C 0.534 176.693 176.094 0.109 0.000 1.038 252 V CA -0.893 61.380 62.300 -0.045 0.000 0.887 252 V CB 2.207 33.987 31.823 -0.072 0.000 0.991 252 V HN 0.435 nan 8.190 nan 0.000 0.434 253 I N 3.658 124.304 120.570 0.127 0.000 2.389 253 I HA 0.373 4.543 4.170 0.000 0.000 0.288 253 I C 1.108 177.346 176.117 0.202 0.000 0.999 253 I CA -0.623 60.823 61.300 0.243 0.000 1.129 253 I CB 1.643 39.792 38.000 0.248 0.000 1.288 253 I HN 0.760 nan 8.210 nan 0.000 0.444 254 H N 7.414 126.551 119.070 0.111 0.000 2.261 254 H HA -0.018 4.539 4.556 0.000 0.000 0.301 254 H C 1.044 176.431 175.328 0.097 0.000 1.067 254 H CA 2.183 58.254 56.048 0.039 0.000 1.297 254 H CB 0.487 30.197 29.762 -0.086 0.000 1.377 254 H HN 0.634 nan 8.280 nan 0.000 0.492 255 R N -1.138 119.580 120.500 0.363 0.000 3.746 255 R HA -0.188 4.152 4.340 0.000 0.000 0.465 255 R C 0.149 176.688 176.300 0.398 0.000 0.725 255 R CA 1.437 57.722 56.100 0.308 0.000 1.545 255 R CB -1.662 28.784 30.300 0.243 0.000 2.197 255 R HN 0.337 nan 8.270 nan 0.000 0.438 256 D N 0.740 121.463 120.400 0.538 0.000 2.593 256 D HA 0.231 4.872 4.640 0.000 0.000 0.241 256 D C -0.452 175.887 176.300 0.064 0.000 1.257 256 D CA -0.365 53.800 54.000 0.274 0.000 0.828 256 D CB 0.218 41.001 40.800 -0.029 0.000 1.049 256 D HN 0.121 nan 8.370 nan 0.000 0.490 257 I N 2.108 122.609 120.570 -0.114 0.000 2.742 257 I HA 0.036 4.206 4.170 0.000 0.000 0.287 257 I C 0.587 176.393 176.117 -0.519 0.000 1.186 257 I CA 0.767 61.819 61.300 -0.414 0.000 1.417 257 I CB -0.067 37.749 38.000 -0.308 0.000 1.377 257 I HN 0.030 nan 8.210 nan 0.000 0.556 258 K N 5.023 125.070 120.400 -0.588 0.000 2.587 258 K HA 0.461 4.781 4.320 0.000 0.000 0.276 258 K C -2.912 173.444 176.600 -0.407 0.000 0.956 258 K CA -1.599 54.162 56.287 -0.878 0.000 0.857 258 K CB 1.188 33.005 32.500 -1.139 0.000 1.431 258 K HN -0.083 nan 8.250 nan 0.000 0.420 259 P HA -0.315 nan 4.420 nan 0.000 0.219 259 P C 0.710 178.036 177.300 0.045 0.000 1.161 259 P CA 1.817 64.927 63.100 0.017 0.000 0.909 259 P CB 0.039 31.843 31.700 0.173 0.000 0.793 260 E N -1.718 118.486 120.200 0.006 0.000 2.516 260 E HA -0.084 4.266 4.350 0.000 0.000 0.199 260 E C 0.607 177.132 176.600 -0.125 0.000 1.069 260 E CA 0.663 57.013 56.400 -0.084 0.000 0.876 260 E CB -0.910 28.624 29.700 -0.276 0.000 0.843 260 E HN 0.253 nan 8.360 nan 0.000 0.530 261 N N 0.534 119.146 118.700 -0.147 0.000 2.230 261 N HA 0.230 4.970 4.740 0.000 0.000 0.202 261 N C -0.494 174.939 175.510 -0.129 0.000 1.119 261 N CA 0.109 53.068 53.050 -0.152 0.000 0.851 261 N CB 0.627 38.998 38.487 -0.194 0.000 0.990 261 N HN 0.186 nan 8.380 nan 0.000 0.497 262 L N 0.831 121.999 121.223 -0.091 0.000 2.362 262 L HA 0.557 4.897 4.340 0.000 0.000 0.275 262 L C -0.428 176.411 176.870 -0.051 0.000 0.998 262 L CA -0.597 54.198 54.840 -0.076 0.000 0.820 262 L CB 2.152 44.170 42.059 -0.068 0.000 1.270 262 L HN -0.272 nan 8.230 nan 0.000 0.415 263 L N 2.892 124.082 121.223 -0.055 0.000 2.235 263 L HA 0.659 5.000 4.340 0.000 0.000 0.260 263 L C -0.936 175.899 176.870 -0.058 0.000 1.025 263 L CA -0.871 53.939 54.840 -0.051 0.000 0.836 263 L CB 2.253 44.280 42.059 -0.053 0.000 1.395 263 L HN 0.396 nan 8.230 nan 0.000 0.443 264 L N 0.307 121.492 121.223 -0.063 0.000 2.356 264 L HA 0.587 4.927 4.340 0.000 0.000 0.277 264 L C 0.413 177.240 176.870 -0.073 0.000 0.996 264 L CA -0.546 54.266 54.840 -0.046 0.000 0.822 264 L CB 1.706 43.747 42.059 -0.029 0.000 1.256 264 L HN 0.638 nan 8.230 nan 0.000 0.413 265 G N 0.328 109.101 108.800 -0.045 0.000 2.606 265 G HA2 0.189 4.149 3.960 0.000 0.000 0.252 265 G HA3 0.189 4.149 3.960 0.000 0.000 0.252 265 G C 1.027 175.892 174.900 -0.059 0.000 1.206 265 G CA 0.179 45.246 45.100 -0.056 0.000 0.861 265 G HN 0.775 nan 8.290 nan 0.000 0.561 266 S N -0.313 115.352 115.700 -0.059 0.000 2.442 266 S HA -0.046 4.424 4.470 0.000 0.000 0.236 266 S C 2.131 176.711 174.600 -0.033 0.000 1.007 266 S CA 1.340 59.513 58.200 -0.045 0.000 0.965 266 S CB -0.133 63.051 63.200 -0.027 0.000 0.773 266 S HN 1.022 nan 8.310 nan 0.000 0.504 267 A N 0.565 123.367 122.820 -0.030 0.000 2.251 267 A HA 0.577 4.897 4.320 0.000 0.000 0.209 267 A C 1.699 179.258 177.584 -0.041 0.000 1.187 267 A CA 0.478 52.495 52.037 -0.033 0.000 0.823 267 A CB -1.026 17.957 19.000 -0.028 0.000 0.846 267 A HN 1.540 nan 8.150 nan 0.000 0.486 268 G N -0.075 108.704 108.800 -0.035 0.000 2.141 268 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 268 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 268 G C 0.013 174.916 174.900 0.006 0.000 0.984 268 G CA 0.276 45.357 45.100 -0.032 0.000 0.660 268 G HN 0.905 nan 8.290 nan 0.000 0.525 269 E N 0.510 120.719 120.200 0.015 0.000 2.314 269 E HA 0.587 4.937 4.350 0.000 0.000 0.262 269 E C 0.113 176.773 176.600 0.100 0.000 1.093 269 E CA -0.943 55.491 56.400 0.057 0.000 0.908 269 E CB 1.636 31.352 29.700 0.027 0.000 1.091 269 E HN 0.509 nan 8.360 nan 0.000 0.425 270 L N 0.955 122.269 121.223 0.152 0.000 2.395 270 L HA 0.327 4.667 4.340 0.000 0.000 0.269 270 L C -0.348 176.546 176.870 0.040 0.000 1.133 270 L CA -0.147 54.747 54.840 0.091 0.000 0.812 270 L CB 0.466 42.609 42.059 0.140 0.000 1.125 270 L HN 0.531 nan 8.230 nan 0.000 0.452 271 K N 5.614 126.012 120.400 -0.003 0.000 2.565 271 K HA 0.432 4.752 4.320 0.000 0.000 0.249 271 K C -1.242 175.343 176.600 -0.026 0.000 0.958 271 K CA -0.485 55.801 56.287 -0.001 0.000 0.806 271 K CB 1.903 34.403 32.500 -0.000 0.000 1.194 271 K HN 0.486 nan 8.250 nan 0.000 0.434 272 I N 2.760 123.314 120.570 -0.026 0.000 2.533 272 I HA -0.002 4.168 4.170 0.000 0.000 0.284 272 I C 1.014 177.125 176.117 -0.010 0.000 1.109 272 I CA 0.308 61.565 61.300 -0.071 0.000 1.412 272 I CB 1.270 39.209 38.000 -0.101 0.000 1.396 272 I HN 0.851 nan 8.210 nan 0.000 0.543 273 A N 4.486 127.277 122.820 -0.049 0.000 1.970 273 A HA 0.081 4.401 4.320 0.000 0.000 0.204 273 A C 0.578 178.183 177.584 0.035 0.000 1.325 273 A CA 0.309 52.353 52.037 0.012 0.000 0.767 273 A CB 0.033 19.022 19.000 -0.020 0.000 0.949 273 A HN 0.680 nan 8.150 nan 0.000 0.481 274 D N -2.396 117.950 120.400 -0.090 0.000 2.217 274 D HA 0.567 5.207 4.640 0.000 0.000 0.248 274 D C -0.759 175.298 176.300 -0.404 0.000 1.008 274 D CA -0.365 53.573 54.000 -0.104 0.000 0.914 274 D CB 0.785 41.503 40.800 -0.136 0.000 1.182 274 D HN 0.083 nan 8.370 nan 0.000 0.451 275 F N 0.993 120.855 119.950 -0.147 0.000 2.811 275 F HA 0.323 4.850 4.527 0.000 0.000 0.342 275 F C 1.793 177.500 175.800 -0.156 0.000 1.203 275 F CA -0.617 57.251 58.000 -0.221 0.000 1.173 275 F CB 1.013 39.938 39.000 -0.124 0.000 1.094 275 F HN 0.562 nan 8.300 nan 0.000 0.510 276 G N -0.026 108.727 108.800 -0.078 0.000 2.485 276 G HA2 -0.250 3.710 3.960 0.000 0.000 0.221 276 G HA3 -0.250 3.710 3.960 0.000 0.000 0.221 276 G C 1.153 176.138 174.900 0.142 0.000 1.115 276 G CA 1.169 46.236 45.100 -0.055 0.000 0.751 276 G HN 0.366 nan 8.290 nan 0.000 0.567 277 W N 0.450 121.710 121.300 -0.067 0.000 3.298 277 W HA 0.258 4.919 4.660 0.000 0.000 0.239 277 W C 1.305 177.802 176.519 -0.037 0.000 1.082 277 W CA -0.111 57.209 57.345 -0.041 0.000 1.711 277 W CB -0.984 28.453 29.460 -0.038 0.000 0.944 277 W HN 0.141 nan 8.180 nan 0.000 0.712 278 S N 1.775 117.550 115.700 0.124 0.000 3.566 278 S HA 0.093 4.563 4.470 0.000 0.000 0.426 278 S C -0.267 174.389 174.600 0.093 0.000 1.154 278 S CA 0.036 58.279 58.200 0.072 0.000 0.946 278 S CB 0.278 63.517 63.200 0.064 0.000 0.666 278 S HN 0.024 nan 8.310 nan 0.000 0.494 279 V N 3.212 123.167 119.914 0.069 0.000 3.156 279 V HA 0.551 4.671 4.120 0.000 0.000 0.311 279 V C -0.913 175.149 176.094 -0.055 0.000 1.208 279 V CA -1.101 61.226 62.300 0.046 0.000 1.063 279 V CB 2.287 34.177 31.823 0.112 0.000 1.098 279 V HN 1.034 nan 8.190 nan 0.000 0.452 280 H N 0.948 120.057 119.070 0.066 0.000 2.481 280 H HA 0.872 5.429 4.556 0.000 0.000 0.339 280 H C 0.147 175.492 175.328 0.028 0.000 1.131 280 H CA 0.636 56.714 56.048 0.049 0.000 1.301 280 H CB 1.599 31.378 29.762 0.029 0.000 1.476 280 H HN 1.010 nan 8.280 nan 0.000 0.529 281 A N 1.675 124.573 122.820 0.130 0.000 2.506 281 A HA 0.520 4.840 4.320 0.000 0.000 0.305 281 A C -2.443 175.155 177.584 0.024 0.000 1.166 281 A CA -1.444 50.617 52.037 0.040 0.000 0.638 281 A CB -0.551 18.460 19.000 0.018 0.000 1.336 281 A HN 0.609 nan 8.150 nan 0.000 0.493 282 P HA 0.277 nan 4.420 nan 0.000 0.260 282 P C -0.016 177.207 177.300 -0.129 0.000 1.185 282 P CA 0.548 63.604 63.100 -0.074 0.000 0.763 282 P CB 0.595 32.256 31.700 -0.065 0.000 0.776 291 G N 0.488 109.517 108.800 0.381 0.000 2.890 291 G HA2 0.445 4.405 3.960 0.000 0.000 0.199 291 G HA3 0.445 4.405 3.960 0.000 0.000 0.199 291 G C -0.408 174.684 174.900 0.319 0.000 1.729 291 G CA 0.490 45.789 45.100 0.332 0.000 0.767 291 G HN 0.317 nan 8.290 nan 0.000 0.804 292 T N 1.843 116.562 114.554 0.275 0.000 2.771 292 T HA 0.338 4.688 4.350 0.000 0.000 0.291 292 T C 0.664 175.491 174.700 0.213 0.000 0.954 292 T CA -0.296 61.937 62.100 0.222 0.000 1.045 292 T CB 1.915 70.902 68.868 0.198 0.000 0.917 292 T HN 0.144 nan 8.240 nan 0.000 0.484 293 L N 2.360 123.626 121.223 0.072 0.000 2.558 293 L HA 0.148 4.488 4.340 0.000 0.000 0.225 293 L C 1.890 178.742 176.870 -0.030 0.000 1.128 293 L CA 0.998 55.807 54.840 -0.052 0.000 0.868 293 L CB -0.446 41.404 42.059 -0.348 0.000 1.006 293 L HN 0.602 nan 8.230 nan 0.000 0.454 294 D N -0.689 119.711 120.400 -0.000 0.000 2.123 294 D HA -0.230 4.411 4.640 0.000 0.000 0.196 294 D C 1.161 177.356 176.300 -0.176 0.000 0.992 294 D CA 1.695 55.604 54.000 -0.151 0.000 0.833 294 D CB 0.091 40.676 40.800 -0.359 0.000 0.954 294 D HN 0.417 nan 8.370 nan 0.000 0.455 295 Y N -0.183 120.195 120.300 0.130 0.000 2.485 295 Y HA 0.286 4.836 4.550 0.000 0.000 0.260 295 Y C 0.613 176.654 175.900 0.235 0.000 1.173 295 Y CA -0.267 57.940 58.100 0.178 0.000 1.252 295 Y CB 0.225 38.743 38.460 0.097 0.000 1.123 295 Y HN -0.207 nan 8.280 nan 0.000 0.524 296 L N 2.751 124.106 121.223 0.220 0.000 2.326 296 L HA 0.370 4.710 4.340 0.000 0.000 0.278 296 L C -2.363 174.303 176.870 -0.339 0.000 1.092 296 L CA -2.072 52.761 54.840 -0.011 0.000 0.810 296 L CB 0.966 42.975 42.059 -0.083 0.000 1.153 296 L HN -0.136 nan 8.230 nan 0.000 0.439 297 P HA 0.262 nan 4.420 nan 0.000 0.278 297 P C -2.208 174.448 177.300 -1.074 0.000 1.266 297 P CA -1.635 60.482 63.100 -1.639 0.000 0.807 297 P CB 0.243 31.179 31.700 -1.273 0.000 1.094 298 P HA -0.253 nan 4.420 nan 0.000 0.216 298 P C 1.524 178.495 177.300 -0.548 0.000 1.157 298 P CA 1.794 64.419 63.100 -0.791 0.000 0.880 298 P CB -0.293 30.848 31.700 -0.932 0.000 0.791 299 E N -0.427 119.473 120.200 -0.499 0.000 2.058 299 E HA -0.199 4.151 4.350 0.000 0.000 0.194 299 E C 1.827 178.262 176.600 -0.274 0.000 0.997 299 E CA 1.477 57.703 56.400 -0.291 0.000 0.801 299 E CB -1.279 28.308 29.700 -0.188 0.000 0.746 299 E HN 0.185 nan 8.360 nan 0.000 0.450 300 M N 0.518 119.875 119.600 -0.405 0.000 2.108 300 M HA -0.077 4.403 4.480 0.000 0.000 0.261 300 M C 2.632 178.757 176.300 -0.292 0.000 1.066 300 M CA 1.201 56.260 55.300 -0.403 0.000 1.107 300 M CB -0.710 31.624 32.600 -0.443 0.000 1.356 300 M HN 0.121 nan 8.290 nan 0.000 0.406 301 I N -0.136 120.219 120.570 -0.359 0.000 2.333 301 I HA -0.199 3.971 4.170 0.000 0.000 0.246 301 I C 1.415 177.391 176.117 -0.236 0.000 1.106 301 I CA 0.961 62.041 61.300 -0.365 0.000 1.411 301 I CB -0.099 37.510 38.000 -0.653 0.000 1.082 301 I HN 0.311 nan 8.210 nan 0.000 0.420 302 E N 1.010 121.075 120.200 -0.224 0.000 2.321 302 E HA 0.079 4.429 4.350 0.000 0.000 0.189 302 E C 1.123 177.708 176.600 -0.025 0.000 1.125 302 E CA 0.304 56.666 56.400 -0.064 0.000 1.005 302 E CB -0.165 29.491 29.700 -0.073 0.000 1.140 302 E HN 0.529 nan 8.360 nan 0.000 0.457 303 G N 2.267 111.045 108.800 -0.036 0.000 2.337 303 G HA2 -0.368 3.592 3.960 0.000 0.000 0.290 303 G HA3 -0.368 3.592 3.960 0.000 0.000 0.290 303 G C 0.348 175.245 174.900 -0.004 0.000 1.003 303 G CA 0.726 45.817 45.100 -0.014 0.000 0.825 303 G HN 0.247 nan 8.290 nan 0.000 0.509 304 R N -0.806 119.685 120.500 -0.015 0.000 2.531 304 R HA 0.648 4.989 4.340 0.000 0.000 0.260 304 R C 1.435 177.761 176.300 0.043 0.000 1.144 304 R CA -0.631 55.469 56.100 -0.000 0.000 1.171 304 R CB 0.206 30.491 30.300 -0.025 0.000 1.199 304 R HN 0.364 nan 8.270 nan 0.000 0.594 305 M N 2.064 121.671 119.600 0.012 0.000 2.162 305 M HA 0.245 4.725 4.480 0.000 0.000 0.356 305 M C -0.489 175.814 176.300 0.005 0.000 1.303 305 M CA 0.128 55.414 55.300 -0.024 0.000 1.116 305 M CB 0.695 33.267 32.600 -0.046 0.000 1.632 305 M HN 0.675 nan 8.290 nan 0.000 0.469 306 H N 1.146 120.180 119.070 -0.060 0.000 2.931 306 H HA 0.880 5.436 4.556 0.000 0.000 0.331 306 H C -1.618 173.684 175.328 -0.044 0.000 1.273 306 H CA -0.599 55.409 56.048 -0.066 0.000 1.171 306 H CB 1.754 31.461 29.762 -0.090 0.000 1.898 306 H HN 0.696 nan 8.280 nan 0.000 0.562 307 D N -1.642 118.811 120.400 0.089 0.000 3.703 307 D HA 0.129 4.770 4.640 0.000 0.000 0.315 307 D C 1.213 177.551 176.300 0.063 0.000 1.464 307 D CA 0.199 54.213 54.000 0.023 0.000 0.982 307 D CB -0.505 40.278 40.800 -0.028 0.000 1.391 307 D HN 0.577 nan 8.370 nan 0.000 0.625 308 E N -0.166 120.008 120.200 -0.043 0.000 2.333 308 E HA -0.126 4.224 4.350 0.000 0.000 0.198 308 E C 1.522 178.006 176.600 -0.193 0.000 1.007 308 E CA 1.167 57.444 56.400 -0.205 0.000 0.845 308 E CB -0.795 28.660 29.700 -0.408 0.000 0.766 308 E HN 0.302 nan 8.360 nan 0.000 0.507 309 K N 0.025 120.388 120.400 -0.062 0.000 2.432 309 K HA 0.061 4.381 4.320 0.000 0.000 0.196 309 K C 2.053 178.692 176.600 0.066 0.000 1.038 309 K CA 0.841 57.128 56.287 -0.000 0.000 0.986 309 K CB -0.193 32.318 32.500 0.017 0.000 0.782 309 K HN 0.357 nan 8.250 nan 0.000 0.485 310 V N 2.010 121.964 119.914 0.065 0.000 2.392 310 V HA -0.238 3.882 4.120 0.000 0.000 0.249 310 V C 1.212 177.402 176.094 0.159 0.000 1.059 310 V CA 2.022 64.360 62.300 0.064 0.000 1.051 310 V CB -0.125 31.702 31.823 0.007 0.000 0.658 310 V HN 0.211 nan 8.190 nan 0.000 0.455 311 D N -0.268 120.244 120.400 0.188 0.000 2.219 311 D HA -0.057 4.583 4.640 0.000 0.000 0.205 311 D C 1.982 178.404 176.300 0.204 0.000 0.970 311 D CA 0.771 54.908 54.000 0.229 0.000 0.851 311 D CB -0.076 40.933 40.800 0.347 0.000 0.943 311 D HN 0.345 nan 8.370 nan 0.000 0.488 312 L N -0.050 121.287 121.223 0.190 0.000 2.291 312 L HA -0.078 4.262 4.340 0.000 0.000 0.214 312 L C 2.123 179.092 176.870 0.165 0.000 1.120 312 L CA 0.724 55.658 54.840 0.156 0.000 0.799 312 L CB -0.873 41.263 42.059 0.128 0.000 0.925 312 L HN 0.335 nan 8.230 nan 0.000 0.446 313 W N 0.897 122.209 121.300 0.019 0.000 2.409 313 W HA -0.134 4.527 4.660 0.000 0.000 0.299 313 W C 2.255 178.784 176.519 0.016 0.000 1.203 313 W CA 1.266 58.612 57.345 0.002 0.000 1.298 313 W CB -0.135 29.306 29.460 -0.031 0.000 1.127 313 W HN 0.091 nan 8.180 nan 0.000 0.528 314 S N 1.701 117.568 115.700 0.278 0.000 2.368 314 S HA -0.235 4.235 4.470 0.000 0.000 0.225 314 S C 1.747 176.365 174.600 0.030 0.000 1.030 314 S CA 1.540 59.852 58.200 0.188 0.000 0.999 314 S CB -0.910 62.406 63.200 0.194 0.000 0.844 314 S HN 0.198 nan 8.310 nan 0.000 0.459 315 L N 1.983 123.220 121.223 0.024 0.000 2.127 315 L HA -0.034 4.307 4.340 0.000 0.000 0.211 315 L C 2.188 179.019 176.870 -0.065 0.000 1.089 315 L CA 1.723 56.561 54.840 -0.003 0.000 0.757 315 L CB -1.293 40.793 42.059 0.044 0.000 0.899 315 L HN 0.326 nan 8.230 nan 0.000 0.434 316 G N -1.554 107.158 108.800 -0.146 0.000 2.464 316 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 316 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 316 G C 1.557 176.266 174.900 -0.317 0.000 1.218 316 G CA 0.943 45.887 45.100 -0.261 0.000 0.794 316 G HN 0.257 nan 8.290 nan 0.000 0.542 317 V N 1.103 120.766 119.914 -0.419 0.000 2.250 317 V HA -0.233 3.887 4.120 0.000 0.000 0.250 317 V C 2.755 178.730 176.094 -0.199 0.000 1.060 317 V CA 1.880 63.952 62.300 -0.380 0.000 1.030 317 V CB -0.667 30.982 31.823 -0.290 0.000 0.643 317 V HN 0.348 nan 8.190 nan 0.000 0.445 318 L N -0.539 120.607 121.223 -0.127 0.000 1.989 318 L HA -0.288 4.052 4.340 0.000 0.000 0.211 318 L C 2.713 179.329 176.870 -0.423 0.000 1.071 318 L CA 2.491 57.163 54.840 -0.281 0.000 0.749 318 L CB -0.543 41.328 42.059 -0.314 0.000 0.890 318 L HN 0.627 nan 8.230 nan 0.000 0.431 319 C N -0.711 118.483 119.300 -0.177 0.000 2.376 319 C HA -0.317 4.143 4.460 0.000 0.000 0.275 319 C C 2.739 177.744 174.990 0.025 0.000 1.200 319 C CA 1.532 60.567 59.018 0.028 0.000 1.756 319 C CB -1.124 26.638 27.740 0.036 0.000 2.050 319 C HN 0.659 nan 8.230 nan 0.000 0.460 320 Y N 1.313 121.502 120.300 -0.184 0.000 2.128 320 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 320 Y C 2.483 178.305 175.900 -0.129 0.000 1.154 320 Y CA 2.578 60.571 58.100 -0.178 0.000 1.149 320 Y CB -0.660 37.585 38.460 -0.357 0.000 0.976 320 Y HN 0.531 nan 8.280 nan 0.000 0.505 321 E N -0.779 119.432 120.200 0.018 0.000 2.077 321 E HA -0.206 4.145 4.350 0.000 0.000 0.193 321 E C 1.976 178.542 176.600 -0.056 0.000 0.989 321 E CA 1.328 57.701 56.400 -0.045 0.000 0.800 321 E CB -0.350 29.293 29.700 -0.096 0.000 0.746 321 E HN 0.437 nan 8.360 nan 0.000 0.452 322 F N 0.507 120.413 119.950 -0.074 0.000 2.192 322 F HA -0.159 4.368 4.527 0.000 0.000 0.301 322 F C 2.014 177.746 175.800 -0.113 0.000 1.079 322 F CA 0.998 58.920 58.000 -0.129 0.000 1.303 322 F CB -0.352 38.742 39.000 0.156 0.000 1.024 322 F HN 0.120 nan 8.300 nan 0.000 0.494 323 L N -2.077 119.223 121.223 0.129 0.000 2.357 323 L HA 0.014 4.354 4.340 0.000 0.000 0.211 323 L C 2.022 178.941 176.870 0.082 0.000 1.075 323 L CA 0.177 55.084 54.840 0.111 0.000 0.830 323 L CB -0.111 42.002 42.059 0.089 0.000 0.996 323 L HN -0.189 nan 8.230 nan 0.000 0.467 324 V N -0.891 118.967 119.914 -0.092 0.000 2.825 324 V HA 0.236 4.357 4.120 0.000 0.000 0.246 324 V C 1.624 177.735 176.094 0.029 0.000 1.068 324 V CA 1.322 63.593 62.300 -0.049 0.000 1.088 324 V CB 0.377 31.910 31.823 -0.483 0.000 0.733 324 V HN 0.618 nan 8.190 nan 0.000 0.468 325 G N 0.821 109.592 108.800 -0.048 0.000 2.231 325 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 325 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 325 G C 0.172 175.041 174.900 -0.051 0.000 0.996 325 G CA 0.186 45.246 45.100 -0.068 0.000 0.645 325 G HN 0.675 nan 8.290 nan 0.000 0.498 326 K N -0.963 119.432 120.400 -0.008 0.000 2.607 326 K HA 0.578 4.898 4.320 0.000 0.000 0.287 326 K C -3.596 173.040 176.600 0.060 0.000 0.996 326 K CA -1.907 54.385 56.287 0.009 0.000 0.876 326 K CB 1.818 34.323 32.500 0.008 0.000 1.496 326 K HN -0.028 nan 8.250 nan 0.000 0.415 327 P HA 0.114 nan 4.420 nan 0.000 0.269 327 P C -2.145 174.931 177.300 -0.374 0.000 1.215 327 P CA -1.037 61.936 63.100 -0.212 0.000 0.780 327 P CB 0.138 31.634 31.700 -0.340 0.000 0.898 328 P HA -0.063 nan 4.420 nan 0.000 0.217 328 P C 0.184 176.879 177.300 -1.008 0.000 1.150 328 P CA 1.520 63.691 63.100 -1.547 0.000 0.832 328 P CB -0.111 30.259 31.700 -2.217 0.000 0.787 329 F N -0.698 119.046 119.950 -0.343 0.000 2.837 329 F HA 0.245 4.773 4.527 0.000 0.000 0.298 329 F C 0.938 176.648 175.800 -0.151 0.000 1.161 329 F CA -1.040 56.846 58.000 -0.191 0.000 1.353 329 F CB -0.817 38.105 39.000 -0.129 0.000 0.951 329 F HN -0.127 nan 8.300 nan 0.000 0.508 330 E N 1.921 122.083 120.200 -0.063 0.000 2.442 330 E HA 0.418 4.769 4.350 0.000 0.000 0.262 330 E C -0.396 176.204 176.600 0.001 0.000 1.004 330 E CA 0.036 56.415 56.400 -0.035 0.000 0.928 330 E CB 0.739 30.411 29.700 -0.046 0.000 0.937 330 E HN 0.334 nan 8.360 nan 0.000 0.446 331 A N 3.936 126.762 122.820 0.011 0.000 2.589 331 A HA 0.246 4.566 4.320 0.000 0.000 0.296 331 A C -0.176 177.427 177.584 0.031 0.000 1.062 331 A CA -0.781 51.270 52.037 0.022 0.000 0.686 331 A CB 1.306 20.323 19.000 0.028 0.000 1.282 331 A HN 0.721 nan 8.150 nan 0.000 0.404 332 N N 0.233 118.954 118.700 0.034 0.000 2.573 332 N HA 0.019 4.759 4.740 0.000 0.000 0.187 332 N C -0.089 175.455 175.510 0.056 0.000 1.107 332 N CA 1.230 54.304 53.050 0.040 0.000 0.918 332 N CB 0.290 38.797 38.487 0.033 0.000 0.966 332 N HN 0.592 nan 8.380 nan 0.000 0.448 333 T N -1.058 113.535 114.554 0.065 0.000 2.912 333 T HA 0.141 4.491 4.350 0.000 0.000 0.299 333 T C 0.449 175.228 174.700 0.131 0.000 1.052 333 T CA -0.676 61.482 62.100 0.097 0.000 0.996 333 T CB 1.630 70.547 68.868 0.081 0.000 1.070 333 T HN 0.069 nan 8.240 nan 0.000 0.465 334 Y N 2.975 123.302 120.300 0.045 0.000 2.097 334 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 334 Y C 2.352 178.297 175.900 0.076 0.000 1.152 334 Y CA 1.904 60.041 58.100 0.061 0.000 1.136 334 Y CB 0.097 38.591 38.460 0.056 0.000 0.975 334 Y HN 0.661 nan 8.280 nan 0.000 0.498 335 Q N 0.311 120.327 119.800 0.360 0.000 2.062 335 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 335 Q C 2.172 178.240 176.000 0.113 0.000 0.996 335 Q CA 2.256 58.193 55.803 0.223 0.000 0.859 335 Q CB -0.368 28.444 28.738 0.123 0.000 0.920 335 Q HN 0.441 nan 8.270 nan 0.000 0.415 336 E N -0.970 119.279 120.200 0.082 0.000 2.358 336 E HA -0.044 4.306 4.350 0.000 0.000 0.195 336 E C 1.592 178.221 176.600 0.048 0.000 1.010 336 E CA 0.917 57.353 56.400 0.059 0.000 0.856 336 E CB -0.049 29.679 29.700 0.047 0.000 0.795 336 E HN 0.309 nan 8.360 nan 0.000 0.504 337 T N -0.399 114.164 114.554 0.015 0.000 2.737 337 T HA -0.175 4.175 4.350 0.000 0.000 0.265 337 T C 1.382 176.051 174.700 -0.052 0.000 1.038 337 T CA 1.337 63.420 62.100 -0.029 0.000 1.144 337 T CB -0.612 68.193 68.868 -0.105 0.000 0.866 337 T HN 0.337 nan 8.240 nan 0.000 0.434 338 Y N 1.773 121.948 120.300 -0.208 0.000 2.062 338 Y HA -0.341 4.209 4.550 0.000 0.000 0.276 338 Y C 2.540 178.363 175.900 -0.129 0.000 1.189 338 Y CA 1.964 59.951 58.100 -0.189 0.000 1.130 338 Y CB -0.076 38.305 38.460 -0.132 0.000 0.959 338 Y HN 0.034 nan 8.280 nan 0.000 0.499 339 K N 0.039 120.564 120.400 0.208 0.000 2.002 339 K HA -0.161 4.159 4.320 0.000 0.000 0.209 339 K C 2.188 178.813 176.600 0.042 0.000 1.048 339 K CA 1.585 57.951 56.287 0.133 0.000 0.930 339 K CB -0.185 32.367 32.500 0.086 0.000 0.714 339 K HN 0.143 nan 8.250 nan 0.000 0.438 340 R N 0.202 120.723 120.500 0.034 0.000 2.105 340 R HA -0.111 4.230 4.340 0.000 0.000 0.239 340 R C 2.297 178.555 176.300 -0.071 0.000 1.135 340 R CA 1.469 57.611 56.100 0.071 0.000 0.967 340 R CB -0.472 29.921 30.300 0.155 0.000 0.861 340 R HN 0.338 nan 8.270 nan 0.000 0.442 341 I N -0.153 120.232 120.570 -0.309 0.000 2.333 341 I HA -0.197 3.973 4.170 0.000 0.000 0.246 341 I C 2.588 178.423 176.117 -0.469 0.000 1.106 341 I CA 0.904 61.782 61.300 -0.704 0.000 1.411 341 I CB -0.311 37.328 38.000 -0.603 0.000 1.082 341 I HN 0.139 nan 8.210 nan 0.000 0.420 342 S N 0.905 116.416 115.700 -0.314 0.000 2.382 342 S HA -0.144 4.326 4.470 0.000 0.000 0.228 342 S C 1.995 176.586 174.600 -0.015 0.000 1.027 342 S CA 1.334 59.421 58.200 -0.189 0.000 0.991 342 S CB -0.121 63.031 63.200 -0.080 0.000 0.823 342 S HN 0.330 nan 8.310 nan 0.000 0.469 343 R N 0.004 120.500 120.500 -0.007 0.000 2.334 343 R HA 0.295 4.635 4.340 0.000 0.000 0.216 343 R C 0.021 176.378 176.300 0.096 0.000 0.905 343 R CA 0.368 56.492 56.100 0.040 0.000 1.064 343 R CB 0.399 30.715 30.300 0.028 0.000 1.046 343 R HN 0.231 nan 8.270 nan 0.000 0.508 344 V N 2.340 122.323 119.914 0.114 0.000 5.915 344 V HA -0.261 3.859 4.120 0.000 0.000 0.250 344 V C -0.619 175.715 176.094 0.399 0.000 0.647 344 V CA 1.290 63.798 62.300 0.348 0.000 0.573 344 V CB -1.594 30.495 31.823 0.443 0.000 0.266 344 V HN 0.420 nan 8.190 nan 0.000 0.580 345 E N 2.148 122.609 120.200 0.435 0.000 2.063 345 E HA 0.616 4.966 4.350 0.000 0.000 0.265 345 E C -0.272 176.422 176.600 0.156 0.000 0.919 345 E CA -0.405 56.102 56.400 0.178 0.000 0.756 345 E CB 1.030 30.789 29.700 0.098 0.000 1.120 345 E HN 0.687 nan 8.360 nan 0.000 0.414 346 F N -0.292 119.554 119.950 -0.174 0.000 2.588 346 F HA 0.701 5.228 4.527 0.000 0.000 0.310 346 F C -0.480 175.041 175.800 -0.465 0.000 1.082 346 F CA -0.938 56.751 58.000 -0.518 0.000 0.929 346 F CB 1.624 40.017 39.000 -1.011 0.000 1.254 346 F HN 0.095 nan 8.300 nan 0.000 0.455 347 T N -0.669 113.712 114.554 -0.289 0.000 2.906 347 T HA 0.716 5.066 4.350 0.000 0.000 0.295 347 T C -1.208 173.354 174.700 -0.229 0.000 1.075 347 T CA -0.750 61.188 62.100 -0.270 0.000 1.005 347 T CB 1.674 70.459 68.868 -0.139 0.000 1.136 347 T HN 0.530 nan 8.240 nan 0.000 0.498 348 F N 1.153 121.150 119.950 0.079 0.000 2.425 348 F HA 0.591 5.118 4.527 0.000 0.000 0.331 348 F C -1.992 173.703 175.800 -0.174 0.000 1.085 348 F CA -2.281 55.709 58.000 -0.016 0.000 1.028 348 F CB 0.709 39.670 39.000 -0.064 0.000 1.177 348 F HN 0.386 nan 8.300 nan 0.000 0.487 349 P HA 0.081 nan 4.420 nan 0.000 0.272 349 P C 0.128 177.202 177.300 -0.378 0.000 1.223 349 P CA -0.113 62.739 63.100 -0.414 0.000 0.784 349 P CB 0.701 31.793 31.700 -1.013 0.000 0.923 350 D N 0.807 121.080 120.400 -0.211 0.000 2.190 350 D HA -0.166 4.474 4.640 0.000 0.000 0.200 350 D C 1.542 177.798 176.300 -0.072 0.000 0.992 350 D CA 1.362 55.306 54.000 -0.093 0.000 0.854 350 D CB -0.442 40.351 40.800 -0.012 0.000 0.936 350 D HN 0.575 nan 8.370 nan 0.000 0.462 351 F N 0.104 120.056 119.950 0.003 0.000 2.546 351 F HA 0.047 4.574 4.527 0.000 0.000 0.298 351 F C 0.719 176.505 175.800 -0.024 0.000 1.120 351 F CA -0.186 57.810 58.000 -0.007 0.000 1.456 351 F CB -0.416 38.581 39.000 -0.005 0.000 1.088 351 F HN -0.346 nan 8.300 nan 0.000 0.572 352 V N 3.097 122.919 119.914 -0.154 0.000 2.521 352 V HA 0.061 4.181 4.120 0.000 0.000 0.286 352 V C 0.887 176.915 176.094 -0.110 0.000 1.034 352 V CA -0.168 62.075 62.300 -0.095 0.000 1.045 352 V CB 0.470 32.120 31.823 -0.289 0.000 0.974 352 V HN 0.476 nan 8.190 nan 0.000 0.480 353 T N 1.275 115.801 114.554 -0.047 0.000 2.898 353 T HA 0.194 4.544 4.350 0.000 0.000 0.301 353 T C 0.964 175.555 174.700 -0.181 0.000 1.049 353 T CA -0.408 61.666 62.100 -0.043 0.000 1.095 353 T CB 0.926 69.850 68.868 0.093 0.000 0.976 353 T HN 0.714 nan 8.240 nan 0.000 0.539 354 E N 1.799 121.928 120.200 -0.119 0.000 2.153 354 E HA -0.035 4.315 4.350 0.000 0.000 0.194 354 E C 2.366 178.873 176.600 -0.155 0.000 0.988 354 E CA 0.977 57.286 56.400 -0.152 0.000 0.811 354 E CB -0.634 29.026 29.700 -0.066 0.000 0.746 354 E HN 0.920 nan 8.360 nan 0.000 0.466 355 G N 1.336 110.104 108.800 -0.054 0.000 2.469 355 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 355 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 355 G C 1.647 176.248 174.900 -0.497 0.000 1.150 355 G CA 1.033 46.157 45.100 0.040 0.000 0.763 355 G HN 0.372 nan 8.290 nan 0.000 0.561 356 A N 0.975 123.196 122.820 -0.997 0.000 1.840 356 A HA 0.049 4.369 4.320 0.000 0.000 0.214 356 A C 2.429 179.543 177.584 -0.783 0.000 1.198 356 A CA 1.554 52.783 52.037 -1.347 0.000 0.608 356 A CB -0.448 17.905 19.000 -1.079 0.000 0.839 356 A HN 0.340 nan 8.150 nan 0.000 0.443 357 R N -0.016 120.030 120.500 -0.757 0.000 2.134 357 R HA -0.231 4.109 4.340 0.000 0.000 0.248 357 R C 2.048 178.137 176.300 -0.351 0.000 1.143 357 R CA 1.737 57.288 56.100 -0.914 0.000 0.957 357 R CB -0.877 28.837 30.300 -0.977 0.000 0.867 357 R HN 0.746 nan 8.270 nan 0.000 0.441 358 D N 1.159 121.416 120.400 -0.238 0.000 2.103 358 D HA -0.198 4.442 4.640 0.000 0.000 0.190 358 D C 1.984 178.227 176.300 -0.095 0.000 0.997 358 D CA 1.296 55.260 54.000 -0.059 0.000 0.833 358 D CB -0.080 40.760 40.800 0.067 0.000 0.961 358 D HN 0.188 nan 8.370 nan 0.000 0.447 359 L N 0.688 121.734 121.223 -0.296 0.000 1.971 359 L HA -0.235 4.105 4.340 0.000 0.000 0.215 359 L C 2.779 179.512 176.870 -0.229 0.000 1.072 359 L CA 1.372 55.948 54.840 -0.440 0.000 0.758 359 L CB -0.395 41.261 42.059 -0.671 0.000 0.889 359 L HN 0.158 nan 8.230 nan 0.000 0.433 360 I N -0.838 119.599 120.570 -0.222 0.000 2.163 360 I HA -0.335 3.835 4.170 0.000 0.000 0.243 360 I C 2.577 178.651 176.117 -0.071 0.000 1.085 360 I CA 1.542 62.758 61.300 -0.139 0.000 1.347 360 I CB -0.492 37.501 38.000 -0.011 0.000 1.044 360 I HN 0.278 nan 8.210 nan 0.000 0.408 361 S N 0.492 116.262 115.700 0.118 0.000 2.368 361 S HA -0.157 4.313 4.470 0.000 0.000 0.225 361 S C 2.041 176.724 174.600 0.139 0.000 1.030 361 S CA 1.237 59.594 58.200 0.262 0.000 0.999 361 S CB -0.296 63.089 63.200 0.307 0.000 0.844 361 S HN 0.390 nan 8.310 nan 0.000 0.459 362 R N 0.137 120.679 120.500 0.069 0.000 2.120 362 R HA 0.010 4.350 4.340 0.000 0.000 0.234 362 R C 1.848 178.179 176.300 0.051 0.000 1.123 362 R CA 0.858 56.998 56.100 0.067 0.000 0.975 362 R CB -0.281 30.050 30.300 0.052 0.000 0.866 362 R HN 0.235 nan 8.270 nan 0.000 0.446 363 L N -0.011 121.205 121.223 -0.011 0.000 2.307 363 L HA 0.050 4.390 4.340 0.000 0.000 0.211 363 L C 1.426 178.255 176.870 -0.069 0.000 1.099 363 L CA 1.306 56.124 54.840 -0.036 0.000 0.816 363 L CB 0.182 42.181 42.059 -0.100 0.000 0.952 363 L HN 0.106 nan 8.230 nan 0.000 0.455 364 L N -0.669 120.478 121.223 -0.126 0.000 2.685 364 L HA 0.114 4.454 4.340 0.000 0.000 0.233 364 L C 0.507 177.513 176.870 0.227 0.000 1.173 364 L CA -0.307 54.382 54.840 -0.252 0.000 0.961 364 L CB -0.258 41.486 42.059 -0.525 0.000 1.217 364 L HN -0.052 nan 8.230 nan 0.000 0.478 365 K N 0.513 121.067 120.400 0.256 0.000 2.524 365 K HA -0.123 4.197 4.320 0.000 0.000 0.279 365 K C 1.169 178.011 176.600 0.403 0.000 0.993 365 K CA 0.326 56.793 56.287 0.300 0.000 1.030 365 K CB 0.536 33.158 32.500 0.204 0.000 0.891 365 K HN 0.134 nan 8.250 nan 0.000 0.488 366 H N 2.789 122.018 119.070 0.265 0.000 2.299 366 H HA -0.122 4.434 4.556 0.000 0.000 0.302 366 H C 0.186 175.550 175.328 0.061 0.000 1.078 366 H CA 1.187 57.332 56.048 0.161 0.000 1.323 366 H CB 0.375 30.186 29.762 0.082 0.000 1.381 366 H HN 0.500 nan 8.280 nan 0.000 0.498 367 N N 1.602 120.483 118.700 0.300 0.000 2.431 367 N HA -0.027 4.713 4.740 0.000 0.000 0.265 367 N C -1.884 173.685 175.510 0.098 0.000 1.184 367 N CA -1.243 51.918 53.050 0.185 0.000 0.943 367 N CB 1.328 39.907 38.487 0.153 0.000 1.080 367 N HN 0.133 nan 8.380 nan 0.000 0.477 368 P HA -0.082 nan 4.420 nan 0.000 0.218 368 P C 0.896 178.227 177.300 0.053 0.000 1.146 368 P CA 1.150 64.269 63.100 0.032 0.000 0.813 368 P CB 0.338 32.036 31.700 -0.003 0.000 0.778 369 S N -0.781 114.951 115.700 0.053 0.000 2.406 369 S HA -0.121 4.349 4.470 0.000 0.000 0.228 369 S C 1.782 176.420 174.600 0.063 0.000 1.020 369 S CA 0.855 59.085 58.200 0.050 0.000 0.965 369 S CB -0.637 62.588 63.200 0.042 0.000 0.798 369 S HN 0.242 nan 8.310 nan 0.000 0.488 370 Q N 1.125 120.973 119.800 0.080 0.000 2.224 370 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 370 Q C 0.609 176.666 176.000 0.095 0.000 0.970 370 Q CA 0.590 56.447 55.803 0.089 0.000 0.865 370 Q CB -0.478 28.324 28.738 0.107 0.000 0.922 370 Q HN 0.343 nan 8.270 nan 0.000 0.445 371 R N 2.912 123.475 120.500 0.103 0.000 2.486 371 R HA 0.009 4.349 4.340 0.000 0.000 0.303 371 R C -1.989 174.360 176.300 0.083 0.000 0.958 371 R CA -0.560 55.603 56.100 0.104 0.000 1.077 371 R CB -0.081 30.290 30.300 0.117 0.000 0.921 371 R HN 0.121 nan 8.270 nan 0.000 0.406 372 P HA -0.061 nan 4.420 nan 0.000 0.273 372 P C -0.502 176.843 177.300 0.076 0.000 1.258 372 P CA 0.122 63.270 63.100 0.080 0.000 0.802 372 P CB 0.517 32.269 31.700 0.087 0.000 1.040 373 M N -1.089 118.557 119.600 0.076 0.000 2.537 373 M HA 0.306 4.786 4.480 0.000 0.000 0.324 373 M C 0.937 177.294 176.300 0.094 0.000 1.187 373 M CA -0.888 54.459 55.300 0.077 0.000 0.993 373 M CB 0.865 33.504 32.600 0.065 0.000 1.666 373 M HN -0.060 nan 8.290 nan 0.000 0.461 374 L N 1.150 122.438 121.223 0.109 0.000 2.010 374 L HA -0.244 4.096 4.340 0.000 0.000 0.219 374 L C 2.579 179.516 176.870 0.111 0.000 1.077 374 L CA 2.252 57.165 54.840 0.121 0.000 0.773 374 L CB -1.260 40.885 42.059 0.144 0.000 0.892 374 L HN 0.792 nan 8.230 nan 0.000 0.436 375 R N -0.006 120.555 120.500 0.102 0.000 2.136 375 R HA -0.251 4.089 4.340 0.000 0.000 0.242 375 R C 2.207 178.566 176.300 0.099 0.000 1.131 375 R CA 2.084 58.240 56.100 0.094 0.000 0.937 375 R CB -0.830 29.519 30.300 0.081 0.000 0.863 375 R HN 0.538 nan 8.270 nan 0.000 0.435 376 E N 0.332 120.593 120.200 0.100 0.000 2.070 376 E HA -0.210 4.140 4.350 0.000 0.000 0.197 376 E C 2.141 178.831 176.600 0.151 0.000 1.004 376 E CA 1.710 58.179 56.400 0.115 0.000 0.805 376 E CB -0.274 29.491 29.700 0.108 0.000 0.744 376 E HN 0.146 nan 8.360 nan 0.000 0.451 377 V N 1.636 121.632 119.914 0.138 0.000 2.255 377 V HA -0.263 3.857 4.120 0.000 0.000 0.247 377 V C 2.365 178.559 176.094 0.167 0.000 1.051 377 V CA 1.666 64.054 62.300 0.146 0.000 1.018 377 V CB -0.481 31.413 31.823 0.118 0.000 0.641 377 V HN 0.248 nan 8.190 nan 0.000 0.445 378 L N -0.415 120.890 121.223 0.136 0.000 2.353 378 L HA -0.147 4.193 4.340 0.000 0.000 0.220 378 L C 1.653 178.592 176.870 0.116 0.000 1.133 378 L CA 1.370 56.281 54.840 0.119 0.000 0.798 378 L CB -0.335 41.784 42.059 0.101 0.000 0.922 378 L HN 0.442 nan 8.230 nan 0.000 0.445 379 E N -2.384 117.895 120.200 0.132 0.000 2.734 379 E HA 0.086 4.436 4.350 0.000 0.000 0.211 379 E C -0.000 176.680 176.600 0.133 0.000 0.991 379 E CA -0.181 56.284 56.400 0.108 0.000 1.065 379 E CB 0.356 30.104 29.700 0.080 0.000 1.047 379 E HN 0.247 nan 8.360 nan 0.000 0.470 380 H N 1.180 120.307 119.070 0.095 0.000 2.610 380 H HA 0.094 4.650 4.556 0.000 0.000 0.336 380 H C -1.833 173.569 175.328 0.123 0.000 1.087 380 H CA -1.809 54.310 56.048 0.118 0.000 1.405 380 H CB 1.478 31.335 29.762 0.160 0.000 1.460 380 H HN -0.133 nan 8.280 nan 0.000 0.538 381 P HA -0.230 nan 4.420 nan 0.000 0.216 381 P C 1.420 178.781 177.300 0.102 0.000 1.167 381 P CA 1.740 64.764 63.100 -0.127 0.000 0.914 381 P CB -0.290 31.268 31.700 -0.237 0.000 0.793 382 W N 0.030 121.411 121.300 0.135 0.000 2.338 382 W HA -0.196 4.464 4.660 0.000 0.000 0.304 382 W C 1.943 178.567 176.519 0.174 0.000 1.212 382 W CA 1.337 58.814 57.345 0.220 0.000 1.264 382 W CB -0.736 28.910 29.460 0.310 0.000 1.142 382 W HN -0.202 nan 8.180 nan 0.000 0.512 383 I N 0.337 121.123 120.570 0.360 0.000 2.226 383 I HA -0.288 3.882 4.170 0.000 0.000 0.245 383 I C 2.164 178.233 176.117 -0.081 0.000 1.100 383 I CA 2.094 63.432 61.300 0.063 0.000 1.374 383 I CB -1.724 36.410 38.000 0.222 0.000 1.057 383 I HN 0.009 nan 8.210 nan 0.000 0.413 384 T N 1.040 115.589 114.554 -0.008 0.000 2.857 384 T HA -0.005 4.345 4.350 0.000 0.000 0.266 384 T C 1.853 176.496 174.700 -0.096 0.000 1.048 384 T CA 1.189 63.265 62.100 -0.040 0.000 1.139 384 T CB -0.238 68.625 68.868 -0.008 0.000 0.874 384 T HN 0.417 nan 8.240 nan 0.000 0.455 385 A N 1.338 124.087 122.820 -0.118 0.000 2.239 385 A HA 0.053 4.373 4.320 0.000 0.000 0.209 385 A C 1.911 179.364 177.584 -0.217 0.000 1.171 385 A CA 0.748 52.704 52.037 -0.136 0.000 0.768 385 A CB -0.145 18.799 19.000 -0.093 0.000 0.790 385 A HN 0.372 nan 8.150 nan 0.000 0.478 386 N N -1.690 116.819 118.700 -0.320 0.000 2.075 386 N HA 0.068 4.808 4.740 0.000 0.000 0.226 386 N C 0.116 175.438 175.510 -0.314 0.000 1.343 386 N CA 0.153 52.971 53.050 -0.387 0.000 0.881 386 N CB 0.528 38.589 38.487 -0.710 0.000 1.100 386 N HN 0.253 nan 8.380 nan 0.000 0.495 387 S N -0.272 115.275 115.700 -0.255 0.000 2.617 387 S HA 0.346 4.817 4.470 0.000 0.000 0.269 387 S C 1.169 175.681 174.600 -0.147 0.000 1.292 387 S CA -0.228 57.858 58.200 -0.190 0.000 1.010 387 S CB 1.099 64.222 63.200 -0.130 0.000 0.944 387 S HN 0.135 nan 8.310 nan 0.000 0.536 388 S N 2.173 117.790 115.700 -0.138 0.000 2.468 388 S HA 0.150 4.620 4.470 0.000 0.000 0.226 388 S C 0.651 175.203 174.600 -0.081 0.000 1.051 388 S CA 0.040 58.170 58.200 -0.115 0.000 0.943 388 S CB -0.052 63.067 63.200 -0.135 0.000 0.810 388 S HN 0.582 nan 8.310 nan 0.000 0.509 389 K N 0.000 120.359 120.400 -0.069 0.000 2.780 389 K HA 0.000 4.320 4.320 0.000 0.000 0.191 389 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 389 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543