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 3d0e_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITIXPPDX XXXXXXXXXX QRTHFPQFDY SASIR 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.465 176.600 -0.225 0.000 0.988 146 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 146 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 147 V N 3.445 123.148 119.914 -0.351 0.000 2.555 147 V HA 0.316 4.492 4.120 0.093 0.000 0.286 147 V C 0.609 176.248 176.094 -0.758 0.000 1.044 147 V CA 0.180 62.092 62.300 -0.646 0.000 1.026 147 V CB 0.894 32.146 31.823 -0.952 0.000 0.981 147 V HN 0.921 nan 8.190 nan 0.000 0.480 148 T N 1.639 115.826 114.554 -0.612 0.000 2.888 148 T HA 0.516 4.921 4.350 0.093 0.000 0.288 148 T C 0.606 175.247 174.700 -0.099 0.000 1.063 148 T CA -0.834 61.072 62.100 -0.324 0.000 1.010 148 T CB 1.602 70.400 68.868 -0.117 0.000 1.214 148 T HN 0.300 nan 8.240 nan 0.000 0.533 149 M N 1.929 121.646 119.600 0.195 0.000 2.117 149 M HA -0.015 4.521 4.480 0.093 0.000 0.262 149 M C 1.867 178.411 176.300 0.407 0.000 1.065 149 M CA 1.750 57.296 55.300 0.411 0.000 1.114 149 M CB -0.645 32.120 32.600 0.275 0.000 1.361 149 M HN 0.822 nan 8.290 nan 0.000 0.408 150 N N -1.107 117.711 118.700 0.196 0.000 2.515 150 N HA -0.102 4.694 4.740 0.093 0.000 0.191 150 N C 0.133 175.653 175.510 0.016 0.000 1.182 150 N CA 0.712 53.849 53.050 0.144 0.000 0.879 150 N CB -0.716 37.815 38.487 0.074 0.000 0.984 150 N HN 0.320 nan 8.380 nan 0.000 0.453 151 D N -0.402 119.940 120.400 -0.096 0.000 2.349 151 D HA 0.082 4.778 4.640 0.093 0.000 0.224 151 D C -0.562 175.292 176.300 -0.744 0.000 1.029 151 D CA 0.420 54.145 54.000 -0.458 0.000 0.879 151 D CB -0.001 40.371 40.800 -0.712 0.000 0.906 151 D HN 0.260 nan 8.370 nan 0.000 0.528 152 F N 0.540 120.449 119.950 -0.068 0.000 2.576 152 F HA 0.280 4.863 4.527 0.093 0.000 0.313 152 F C 0.438 176.077 175.800 -0.267 0.000 1.078 152 F CA -1.237 56.636 58.000 -0.211 0.000 0.921 152 F CB 1.603 40.382 39.000 -0.367 0.000 1.232 152 F HN -0.390 nan 8.300 nan 0.000 0.459 153 D N 1.092 121.442 120.400 -0.082 0.000 2.255 153 D HA 0.172 4.867 4.640 0.093 0.000 0.249 153 D C -1.115 175.057 176.300 -0.214 0.000 1.078 153 D CA 0.033 54.005 54.000 -0.046 0.000 0.896 153 D CB 1.308 42.110 40.800 0.002 0.000 1.194 153 D HN 0.361 nan 8.370 nan 0.000 0.429 154 Y N 1.576 121.938 120.300 0.103 0.000 2.417 154 Y HA 0.215 4.820 4.550 0.093 0.000 0.336 154 Y C 1.093 177.024 175.900 0.052 0.000 0.961 154 Y CA -0.469 57.677 58.100 0.077 0.000 1.215 154 Y CB 1.069 39.569 38.460 0.067 0.000 1.120 154 Y HN 0.200 nan 8.280 nan 0.000 0.499 155 L N 1.703 122.995 121.223 0.115 0.000 2.347 155 L HA 0.327 4.722 4.340 0.093 0.000 0.196 155 L C 0.172 177.068 176.870 0.043 0.000 1.072 155 L CA 0.520 55.401 54.840 0.069 0.000 0.817 155 L CB 0.276 42.360 42.059 0.043 0.000 1.029 155 L HN 0.314 nan 8.230 nan 0.000 0.478 156 K N 0.578 120.984 120.400 0.011 0.000 2.523 156 K HA 0.385 4.761 4.320 0.093 0.000 0.257 156 K C -1.625 174.970 176.600 -0.009 0.000 0.932 156 K CA -0.781 55.502 56.287 -0.008 0.000 0.812 156 K CB 3.146 35.607 32.500 -0.064 0.000 1.326 156 K HN -0.174 nan 8.250 nan 0.000 0.433 157 L N 4.221 125.464 121.223 0.033 0.000 2.361 157 L HA 0.170 4.565 4.340 0.093 0.000 0.278 157 L C 0.300 177.189 176.870 0.031 0.000 1.113 157 L CA 0.408 55.277 54.840 0.048 0.000 0.849 157 L CB 0.232 42.355 42.059 0.106 0.000 1.155 157 L HN 0.737 nan 8.230 nan 0.000 0.452 158 L N 4.620 125.811 121.223 -0.052 0.000 2.298 158 L HA 0.436 4.832 4.340 0.093 0.000 0.209 158 L C 0.976 177.807 176.870 -0.064 0.000 1.084 158 L CA 0.450 55.221 54.840 -0.114 0.000 0.816 158 L CB -0.220 41.683 42.059 -0.259 0.000 0.967 158 L HN 0.803 nan 8.230 nan 0.000 0.460 159 G N -0.241 108.398 108.800 -0.269 0.000 2.616 159 G HA2 0.436 4.452 3.960 0.093 0.000 0.294 159 G HA3 0.436 4.452 3.960 0.093 0.000 0.294 159 G C -1.950 172.677 174.900 -0.455 0.000 1.489 159 G CA -0.431 44.161 45.100 -0.846 0.000 0.836 159 G HN -0.186 nan 8.290 nan 0.000 0.527 160 K N -0.052 120.043 120.400 -0.508 0.000 2.523 160 K HA 0.753 5.129 4.320 0.093 0.000 0.257 160 K C -0.343 176.267 176.600 0.017 0.000 0.932 160 K CA -0.415 55.788 56.287 -0.141 0.000 0.812 160 K CB 2.382 34.911 32.500 0.049 0.000 1.326 160 K HN 1.153 nan 8.250 nan 0.000 0.433 161 G N -0.061 108.571 108.800 -0.280 0.000 2.749 161 G HA2 0.202 4.218 3.960 0.093 0.000 0.300 161 G HA3 0.202 4.218 3.960 0.093 0.000 0.300 161 G C 0.182 174.966 174.900 -0.195 0.000 1.352 161 G CA -0.432 44.666 45.100 -0.003 0.000 0.789 161 G HN 0.454 nan 8.290 nan 0.000 0.509 162 T N 0.759 115.338 114.554 0.043 0.000 2.915 162 T HA -0.080 4.325 4.350 0.093 0.000 0.269 162 T C 2.083 176.782 174.700 -0.001 0.000 1.071 162 T CA 2.167 64.278 62.100 0.018 0.000 1.132 162 T CB -0.464 68.455 68.868 0.085 0.000 0.878 162 T HN 0.518 nan 8.240 nan 0.000 0.479 163 F N 1.744 121.706 119.950 0.020 0.000 2.126 163 F HA 0.262 4.846 4.527 0.094 0.000 0.299 163 F C 1.236 177.041 175.800 0.008 0.000 1.096 163 F CA 0.677 58.685 58.000 0.014 0.000 1.255 163 F CB -0.802 38.200 39.000 0.003 0.000 0.997 163 F HN 0.332 nan 8.300 nan 0.000 0.479 164 G N 0.187 108.338 108.800 -1.082 0.000 2.441 164 G HA2 0.324 4.340 3.960 0.093 0.000 0.222 164 G HA3 0.324 4.340 3.960 0.093 0.000 0.222 164 G C -1.732 172.521 174.900 -1.077 0.000 1.254 164 G CA -0.513 44.129 45.100 -0.764 0.000 0.959 164 G HN 0.612 nan 8.290 nan 0.000 0.474 165 K N -1.381 118.735 120.400 -0.473 0.000 2.512 165 K HA 0.791 5.167 4.320 0.093 0.000 0.263 165 K C -1.647 174.969 176.600 0.026 0.000 0.966 165 K CA -0.970 55.176 56.287 -0.235 0.000 0.851 165 K CB 2.610 35.020 32.500 -0.150 0.000 1.395 165 K HN 0.638 nan 8.250 nan 0.000 0.440 166 V N 2.677 122.632 119.914 0.068 0.000 2.487 166 V HA 0.497 4.673 4.120 0.093 0.000 0.298 166 V C -0.596 175.528 176.094 0.050 0.000 1.028 166 V CA -0.700 61.663 62.300 0.105 0.000 0.860 166 V CB 1.299 33.208 31.823 0.143 0.000 0.991 166 V HN 0.671 nan 8.190 nan 0.000 0.427 167 I N 4.583 125.193 120.570 0.066 0.000 2.608 167 I HA 0.405 4.631 4.170 0.093 0.000 0.295 167 I C -0.704 175.413 176.117 -0.000 0.000 1.049 167 I CA -0.982 60.350 61.300 0.052 0.000 1.063 167 I CB 2.208 40.305 38.000 0.161 0.000 1.248 167 I HN 0.437 nan 8.210 nan 0.000 0.424 168 L N 8.142 129.311 121.223 -0.090 0.000 2.369 168 L HA 0.395 4.791 4.340 0.093 0.000 0.279 168 L C -0.228 176.594 176.870 -0.080 0.000 1.108 168 L CA 0.218 54.943 54.840 -0.191 0.000 0.852 168 L CB 0.627 42.458 42.059 -0.380 0.000 1.169 168 L HN 0.430 nan 8.230 nan 0.000 0.452 169 V N 3.175 123.060 119.914 -0.047 0.000 2.960 169 V HA 0.700 4.876 4.120 0.093 0.000 0.315 169 V C -0.396 175.726 176.094 0.047 0.000 1.087 169 V CA -1.069 61.196 62.300 -0.058 0.000 0.982 169 V CB 1.791 33.497 31.823 -0.195 0.000 1.039 169 V HN 0.868 nan 8.190 nan 0.000 0.437 170 R N 1.381 121.875 120.500 -0.009 0.000 2.387 170 R HA 0.429 4.825 4.340 0.093 0.000 0.314 170 R C -0.290 176.015 176.300 0.008 0.000 0.958 170 R CA -0.439 55.558 56.100 -0.172 0.000 0.846 170 R CB 1.533 31.641 30.300 -0.319 0.000 1.147 170 R HN 1.018 nan 8.270 nan 0.000 0.447 171 E N 3.807 124.047 120.200 0.067 0.000 2.217 171 E HA 0.004 4.410 4.350 0.093 0.000 0.279 171 E C 0.130 176.638 176.600 -0.154 0.000 1.068 171 E CA -0.021 56.383 56.400 0.007 0.000 0.882 171 E CB 0.873 30.710 29.700 0.228 0.000 1.039 171 E HN 0.550 nan 8.360 nan 0.000 0.418 172 K N 3.152 123.409 120.400 -0.238 0.000 2.044 172 K HA -0.237 4.138 4.320 0.093 0.000 0.210 172 K C 1.862 178.378 176.600 -0.140 0.000 1.049 172 K CA 1.558 57.740 56.287 -0.175 0.000 0.927 172 K CB -0.129 32.264 32.500 -0.178 0.000 0.713 172 K HN 0.578 nan 8.250 nan 0.000 0.443 173 A N 1.022 123.750 122.820 -0.153 0.000 1.902 173 A HA -0.168 4.208 4.320 0.093 0.000 0.217 173 A C 2.245 179.791 177.584 -0.064 0.000 1.181 173 A CA 2.325 54.301 52.037 -0.103 0.000 0.623 173 A CB -0.762 18.175 19.000 -0.105 0.000 0.818 173 A HN 0.518 nan 8.150 nan 0.000 0.443 174 T N -5.594 108.930 114.554 -0.051 0.000 3.015 174 T HA 0.413 4.819 4.350 0.093 0.000 0.250 174 T C 1.462 176.123 174.700 -0.066 0.000 1.057 174 T CA 1.117 63.201 62.100 -0.027 0.000 1.066 174 T CB 0.165 69.051 68.868 0.029 0.000 0.959 174 T HN 1.739 nan 8.240 nan 0.000 0.488 175 G N 1.893 110.620 108.800 -0.122 0.000 2.153 175 G HA2 -0.268 3.747 3.960 0.093 0.000 0.252 175 G HA3 -0.268 3.747 3.960 0.093 0.000 0.252 175 G C 0.113 174.799 174.900 -0.356 0.000 0.994 175 G CA 0.099 45.069 45.100 -0.216 0.000 0.698 175 G HN 0.693 nan 8.290 nan 0.000 0.521 176 R N -1.062 119.271 120.500 -0.278 0.000 2.500 176 R HA 0.590 4.986 4.340 0.093 0.000 0.277 176 R C -0.458 175.503 176.300 -0.566 0.000 1.026 176 R CA -0.559 55.337 56.100 -0.340 0.000 1.058 176 R CB 0.598 30.756 30.300 -0.236 0.000 1.078 176 R HN 0.235 nan 8.270 nan 0.000 0.509 177 Y N 1.071 121.154 120.300 -0.363 0.000 2.342 177 Y HA 0.357 4.962 4.550 0.092 0.000 0.334 177 Y C -0.395 175.209 175.900 -0.492 0.000 1.067 177 Y CA -0.251 57.673 58.100 -0.293 0.000 1.128 177 Y CB 1.081 39.431 38.460 -0.184 0.000 1.200 177 Y HN 0.430 nan 8.280 nan 0.000 0.464 178 Y N -0.009 120.394 120.300 0.172 0.000 2.644 178 Y HA 0.741 5.346 4.550 0.092 0.000 0.338 178 Y C -0.437 175.515 175.900 0.087 0.000 1.119 178 Y CA -1.747 56.450 58.100 0.161 0.000 1.060 178 Y CB 1.584 40.129 38.460 0.141 0.000 1.294 178 Y HN 0.584 nan 8.280 nan 0.000 0.472 179 A N 1.956 124.977 122.820 0.335 0.000 2.305 179 A HA 0.719 5.094 4.320 0.093 0.000 0.322 179 A C -0.937 176.742 177.584 0.159 0.000 1.187 179 A CA -0.618 51.546 52.037 0.211 0.000 0.825 179 A CB 0.714 19.887 19.000 0.287 0.000 1.164 179 A HN 0.766 nan 8.150 nan 0.000 0.498 180 M N 3.074 122.730 119.600 0.092 0.000 2.134 180 M HA 0.342 4.878 4.480 0.093 0.000 0.310 180 M C -0.584 175.788 176.300 0.120 0.000 0.966 180 M CA -0.369 54.971 55.300 0.067 0.000 0.922 180 M CB 0.961 33.543 32.600 -0.030 0.000 1.537 180 M HN 0.703 nan 8.290 nan 0.000 0.424 181 K N 6.218 126.728 120.400 0.182 0.000 2.285 181 K HA 0.465 4.841 4.320 0.093 0.000 0.286 181 K C -1.440 175.286 176.600 0.209 0.000 1.072 181 K CA -0.249 56.177 56.287 0.231 0.000 0.913 181 K CB 0.561 33.217 32.500 0.260 0.000 1.067 181 K HN 0.747 nan 8.250 nan 0.000 0.479 182 I N 6.819 127.461 120.570 0.120 0.000 2.355 182 I HA 0.272 4.498 4.170 0.093 0.000 0.288 182 I C -0.593 175.525 176.117 0.003 0.000 0.999 182 I CA -0.801 60.508 61.300 0.016 0.000 1.163 182 I CB 1.177 39.158 38.000 -0.031 0.000 1.316 182 I HN 0.390 nan 8.210 nan 0.000 0.454 183 L N 6.192 127.400 121.223 -0.024 0.000 2.346 183 L HA 0.594 4.990 4.340 0.093 0.000 0.274 183 L C -0.074 176.710 176.870 -0.144 0.000 1.007 183 L CA -0.871 53.946 54.840 -0.039 0.000 0.818 183 L CB 1.669 43.753 42.059 0.041 0.000 1.284 183 L HN 0.503 nan 8.230 nan 0.000 0.424 184 R N 1.708 122.135 120.500 -0.121 0.000 2.265 184 R HA 0.213 4.609 4.340 0.093 0.000 0.314 184 R C 0.590 176.804 176.300 -0.145 0.000 1.053 184 R CA -0.512 55.507 56.100 -0.136 0.000 0.931 184 R CB 1.498 31.744 30.300 -0.091 0.000 1.024 184 R HN 0.573 nan 8.270 nan 0.000 0.457 185 K N 1.968 122.247 120.400 -0.202 0.000 2.057 185 K HA -0.253 4.123 4.320 0.093 0.000 0.207 185 K C 1.750 178.340 176.600 -0.017 0.000 1.049 185 K CA 1.575 57.747 56.287 -0.192 0.000 0.931 185 K CB 0.075 32.451 32.500 -0.206 0.000 0.714 185 K HN 0.631 nan 8.250 nan 0.000 0.440 186 E N 1.024 121.217 120.200 -0.012 0.000 2.070 186 E HA -0.218 4.188 4.350 0.093 0.000 0.197 186 E C 1.875 178.491 176.600 0.026 0.000 1.004 186 E CA 1.627 58.039 56.400 0.020 0.000 0.805 186 E CB 0.093 29.798 29.700 0.009 0.000 0.744 186 E HN 0.059 nan 8.360 nan 0.000 0.451 187 V N 1.005 120.925 119.914 0.010 0.000 2.358 187 V HA -0.233 3.943 4.120 0.093 0.000 0.246 187 V C 2.416 178.540 176.094 0.051 0.000 1.047 187 V CA 1.633 63.947 62.300 0.024 0.000 1.035 187 V CB -0.414 31.415 31.823 0.010 0.000 0.658 187 V HN 0.321 nan 8.190 nan 0.000 0.452 188 I N -0.269 120.333 120.570 0.053 0.000 2.226 188 I HA -0.250 3.976 4.170 0.093 0.000 0.245 188 I C 2.278 178.469 176.117 0.122 0.000 1.100 188 I CA 1.793 63.151 61.300 0.097 0.000 1.374 188 I CB -0.284 37.770 38.000 0.089 0.000 1.057 188 I HN 0.227 nan 8.210 nan 0.000 0.413 189 I N 0.601 121.249 120.570 0.129 0.000 2.202 189 I HA -0.270 3.956 4.170 0.093 0.000 0.242 189 I C 2.800 178.957 176.117 0.067 0.000 1.091 189 I CA 1.338 62.704 61.300 0.109 0.000 1.368 189 I CB -0.520 37.547 38.000 0.111 0.000 1.058 189 I HN 0.162 nan 8.210 nan 0.000 0.410 190 A N 0.717 123.573 122.820 0.059 0.000 1.940 190 A HA -0.235 4.140 4.320 0.093 0.000 0.219 190 A C 2.195 179.809 177.584 0.050 0.000 1.176 190 A CA 1.744 53.809 52.037 0.046 0.000 0.631 190 A CB -0.474 18.550 19.000 0.041 0.000 0.814 190 A HN 0.374 nan 8.150 nan 0.000 0.446 191 K N -1.301 119.136 120.400 0.061 0.000 2.487 191 K HA 0.037 4.413 4.320 0.093 0.000 0.192 191 K C -0.016 176.622 176.600 0.063 0.000 1.027 191 K CA 0.522 56.850 56.287 0.068 0.000 1.054 191 K CB 0.092 32.642 32.500 0.085 0.000 0.824 191 K HN 0.438 nan 8.250 nan 0.000 0.510 192 D N 1.375 121.805 120.400 0.050 0.000 2.716 192 D HA -0.144 4.552 4.640 0.093 0.000 0.239 192 D C -0.298 176.010 176.300 0.013 0.000 1.125 192 D CA 0.574 54.588 54.000 0.023 0.000 0.681 192 D CB -0.617 40.188 40.800 0.010 0.000 1.070 192 D HN 0.171 nan 8.370 nan 0.000 0.432 193 E N -0.625 119.613 120.200 0.063 0.000 2.651 193 E HA 0.133 4.538 4.350 0.093 0.000 0.208 193 E C 1.797 178.479 176.600 0.138 0.000 0.997 193 E CA -0.036 56.423 56.400 0.099 0.000 1.020 193 E CB 0.541 30.342 29.700 0.169 0.000 1.052 193 E HN 0.310 nan 8.360 nan 0.000 0.465 194 V N 1.132 121.108 119.914 0.103 0.000 2.261 194 V HA -0.276 3.900 4.120 0.093 0.000 0.246 194 V C 2.474 178.646 176.094 0.130 0.000 1.047 194 V CA 2.290 64.680 62.300 0.150 0.000 1.015 194 V CB -0.713 31.097 31.823 -0.022 0.000 0.642 194 V HN 0.317 nan 8.190 nan 0.000 0.446 195 A N -1.135 121.700 122.820 0.025 0.000 1.940 195 A HA -0.282 4.094 4.320 0.093 0.000 0.219 195 A C 2.011 179.675 177.584 0.134 0.000 1.176 195 A CA 2.181 54.237 52.037 0.031 0.000 0.631 195 A CB -0.927 18.037 19.000 -0.059 0.000 0.814 195 A HN 0.754 nan 8.150 nan 0.000 0.446 196 H N -1.214 117.915 119.070 0.098 0.000 2.353 196 H HA -0.082 4.530 4.556 0.094 0.000 0.300 196 H C 2.244 177.663 175.328 0.152 0.000 1.090 196 H CA 1.448 57.552 56.048 0.093 0.000 1.327 196 H CB 0.102 29.902 29.762 0.063 0.000 1.383 196 H HN 0.494 nan 8.280 nan 0.000 0.508 197 T N -0.017 114.746 114.554 0.348 0.000 2.857 197 T HA -0.090 4.316 4.350 0.093 0.000 0.266 197 T C 2.247 177.265 174.700 0.530 0.000 1.048 197 T CA 0.864 63.216 62.100 0.421 0.000 1.139 197 T CB -0.185 68.922 68.868 0.398 0.000 0.874 197 T HN 0.081 nan 8.240 nan 0.000 0.455 198 V N 1.713 121.893 119.914 0.443 0.000 2.358 198 V HA -0.170 4.006 4.120 0.093 0.000 0.246 198 V C 2.801 179.037 176.094 0.235 0.000 1.047 198 V CA 1.875 64.416 62.300 0.402 0.000 1.035 198 V CB -1.185 30.803 31.823 0.274 0.000 0.658 198 V HN 0.485 nan 8.190 nan 0.000 0.452 199 T N -0.492 114.182 114.554 0.200 0.000 2.720 199 T HA -0.267 4.139 4.350 0.093 0.000 0.268 199 T C 1.862 176.634 174.700 0.121 0.000 1.037 199 T CA 1.909 64.090 62.100 0.136 0.000 1.144 199 T CB -0.230 68.725 68.868 0.146 0.000 0.864 199 T HN 0.647 nan 8.240 nan 0.000 0.444 200 E N 0.499 120.807 120.200 0.179 0.000 2.070 200 E HA -0.187 4.218 4.350 0.093 0.000 0.197 200 E C 2.416 179.084 176.600 0.114 0.000 1.004 200 E CA 1.496 57.986 56.400 0.150 0.000 0.805 200 E CB -0.216 29.574 29.700 0.149 0.000 0.744 200 E HN 0.390 nan 8.360 nan 0.000 0.451 201 S N -0.082 115.721 115.700 0.173 0.000 2.345 201 S HA -0.194 4.332 4.470 0.093 0.000 0.220 201 S C 2.097 176.592 174.600 -0.174 0.000 1.031 201 S CA 1.496 59.662 58.200 -0.056 0.000 0.996 201 S CB -0.301 62.595 63.200 -0.507 0.000 0.882 201 S HN 0.301 nan 8.310 nan 0.000 0.445 202 R N 0.155 120.593 120.500 -0.104 0.000 2.091 202 R HA -0.075 4.321 4.340 0.093 0.000 0.238 202 R C 2.110 178.334 176.300 -0.127 0.000 1.136 202 R CA 1.850 57.885 56.100 -0.110 0.000 0.959 202 R CB -0.537 29.744 30.300 -0.032 0.000 0.856 202 R HN 0.388 nan 8.270 nan 0.000 0.437 203 V N 1.199 121.056 119.914 -0.095 0.000 2.261 203 V HA -0.243 3.932 4.120 0.093 0.000 0.246 203 V C 2.350 178.316 176.094 -0.213 0.000 1.047 203 V CA 1.772 64.004 62.300 -0.113 0.000 1.015 203 V CB -0.396 31.394 31.823 -0.056 0.000 0.642 203 V HN 0.357 nan 8.190 nan 0.000 0.446 204 L N -0.440 120.609 121.223 -0.290 0.000 2.187 204 L HA -0.251 4.145 4.340 0.093 0.000 0.213 204 L C 2.648 179.316 176.870 -0.336 0.000 1.100 204 L CA 1.456 56.083 54.840 -0.354 0.000 0.765 204 L CB -0.571 41.303 42.059 -0.309 0.000 0.904 204 L HN 0.429 nan 8.230 nan 0.000 0.437 205 Q N -0.351 119.180 119.800 -0.447 0.000 2.226 205 Q HA -0.140 4.256 4.340 0.093 0.000 0.204 205 Q C 1.400 177.250 176.000 -0.249 0.000 0.975 205 Q CA 1.159 56.576 55.803 -0.644 0.000 0.866 205 Q CB 0.028 28.335 28.738 -0.719 0.000 0.915 205 Q HN 0.564 nan 8.270 nan 0.000 0.440 206 N N -0.071 118.536 118.700 -0.154 0.000 2.227 206 N HA 0.000 4.796 4.740 0.093 0.000 0.196 206 N C 0.013 175.528 175.510 0.009 0.000 1.142 206 N CA 0.438 53.458 53.050 -0.050 0.000 0.887 206 N CB 0.769 39.231 38.487 -0.042 0.000 1.022 206 N HN 0.192 nan 8.380 nan 0.000 0.500 207 T N -0.254 114.294 114.554 -0.010 0.000 2.869 207 T HA 0.495 4.900 4.350 0.093 0.000 0.295 207 T C 0.133 174.875 174.700 0.071 0.000 0.987 207 T CA -0.400 61.769 62.100 0.114 0.000 1.109 207 T CB 1.487 70.384 68.868 0.047 0.000 0.932 207 T HN -0.030 nan 8.240 nan 0.000 0.518 208 R N 1.840 122.401 120.500 0.101 0.000 2.512 208 R HA 0.388 4.784 4.340 0.093 0.000 0.291 208 R C -1.347 174.770 176.300 -0.306 0.000 1.097 208 R CA -0.729 55.328 56.100 -0.071 0.000 0.940 208 R CB 1.306 31.587 30.300 -0.032 0.000 1.198 208 R HN 0.836 nan 8.270 nan 0.000 0.429 209 H N 3.894 122.703 119.070 -0.435 0.000 3.112 209 H HA 0.157 4.766 4.556 0.089 0.000 0.347 209 H C -2.231 172.839 175.328 -0.429 0.000 1.188 209 H CA -1.548 54.150 56.048 -0.583 0.000 1.240 209 H CB 2.624 31.886 29.762 -0.832 0.000 1.920 209 H HN 0.284 nan 8.280 nan 0.000 0.535 210 P HA -0.092 nan 4.420 nan 0.000 0.219 210 P C 0.610 177.654 177.300 -0.427 0.000 1.146 210 P CA 1.166 63.811 63.100 -0.759 0.000 0.808 210 P CB 0.044 30.987 31.700 -1.262 0.000 0.779 211 F N -1.143 118.899 119.950 0.154 0.000 2.647 211 F HA 0.314 4.887 4.527 0.076 0.000 0.300 211 F C 0.957 176.843 175.800 0.142 0.000 1.106 211 F CA -0.756 57.340 58.000 0.159 0.000 1.313 211 F CB -0.589 38.511 39.000 0.166 0.000 1.007 211 F HN -0.238 nan 8.300 nan 0.000 0.536 212 L N 0.258 121.627 121.223 0.244 0.000 2.307 212 L HA 0.434 4.830 4.340 0.093 0.000 0.284 212 L C 0.412 177.388 176.870 0.178 0.000 1.023 212 L CA -0.718 54.263 54.840 0.236 0.000 0.810 212 L CB 1.550 43.719 42.059 0.184 0.000 1.231 212 L HN -0.123 nan 8.230 nan 0.000 0.423 213 T N 2.383 117.085 114.554 0.247 0.000 2.908 213 T HA 0.242 4.648 4.350 0.093 0.000 0.301 213 T C 0.358 175.112 174.700 0.091 0.000 1.019 213 T CA -0.307 61.903 62.100 0.185 0.000 1.152 213 T CB 0.770 69.779 68.868 0.235 0.000 0.966 213 T HN 0.655 nan 8.240 nan 0.000 0.540 214 A N 3.524 126.393 122.820 0.080 0.000 2.301 214 A HA 0.595 4.971 4.320 0.093 0.000 0.298 214 A C -0.170 177.453 177.584 0.066 0.000 1.185 214 A CA -0.697 51.367 52.037 0.045 0.000 0.830 214 A CB 0.295 19.324 19.000 0.049 0.000 1.112 214 A HN 0.749 nan 8.150 nan 0.000 0.508 215 L N 2.141 123.393 121.223 0.049 0.000 2.290 215 L HA 0.464 4.860 4.340 0.093 0.000 0.284 215 L C 1.052 177.983 176.870 0.101 0.000 1.078 215 L CA 0.057 54.956 54.840 0.098 0.000 0.815 215 L CB 1.043 43.159 42.059 0.096 0.000 1.162 215 L HN 0.862 nan 8.230 nan 0.000 0.435 216 K N 4.230 124.598 120.400 -0.053 0.000 2.063 216 K HA 0.144 4.519 4.320 0.093 0.000 0.204 216 K C -0.765 175.567 176.600 -0.448 0.000 1.039 216 K CA 1.209 57.268 56.287 -0.380 0.000 0.957 216 K CB 0.082 32.120 32.500 -0.769 0.000 0.764 216 K HN 0.537 nan 8.250 nan 0.000 0.447 217 Y N -0.811 119.541 120.300 0.087 0.000 2.512 217 Y HA 0.663 5.270 4.550 0.094 0.000 0.348 217 Y C -0.888 175.144 175.900 0.218 0.000 0.990 217 Y CA -1.509 56.692 58.100 0.167 0.000 1.033 217 Y CB 2.177 40.784 38.460 0.246 0.000 1.259 217 Y HN 0.048 nan 8.280 nan 0.000 0.461 218 A N 3.557 126.600 122.820 0.372 0.000 2.304 218 A HA 0.864 5.239 4.320 0.093 0.000 0.314 218 A C -1.289 176.439 177.584 0.240 0.000 1.187 218 A CA -0.509 51.548 52.037 0.033 0.000 0.810 218 A CB 0.043 18.799 19.000 -0.407 0.000 1.183 218 A HN 0.687 nan 8.150 nan 0.000 0.487 219 F N 0.392 120.418 119.950 0.126 0.000 2.692 219 F HA 0.832 5.415 4.527 0.092 0.000 0.320 219 F C -0.664 175.189 175.800 0.090 0.000 1.123 219 F CA -0.987 57.093 58.000 0.134 0.000 0.961 219 F CB 1.350 40.388 39.000 0.063 0.000 1.383 219 F HN 0.681 nan 8.300 nan 0.000 0.483 220 Q N 0.344 120.278 119.800 0.224 0.000 2.416 220 Q HA 0.690 5.086 4.340 0.093 0.000 0.281 220 Q C -1.478 174.571 176.000 0.082 0.000 1.067 220 Q CA -0.833 54.948 55.803 -0.036 0.000 0.809 220 Q CB 2.581 31.219 28.738 -0.166 0.000 1.418 220 Q HN 0.980 nan 8.270 nan 0.000 0.411 221 T N -3.185 111.337 114.554 -0.054 0.000 2.804 221 T HA 0.287 4.693 4.350 0.093 0.000 0.272 221 T C 1.205 175.840 174.700 -0.108 0.000 0.986 221 T CA 0.032 62.098 62.100 -0.056 0.000 0.999 221 T CB 0.453 69.226 68.868 -0.158 0.000 1.307 221 T HN 0.848 nan 8.240 nan 0.000 0.586 222 H N 0.612 119.693 119.070 0.019 0.000 2.422 222 H HA -0.049 4.562 4.556 0.093 0.000 0.298 222 H C 0.481 175.801 175.328 -0.012 0.000 1.098 222 H CA 1.947 58.005 56.048 0.016 0.000 1.315 222 H CB -0.308 29.467 29.762 0.022 0.000 1.382 222 H HN 0.768 nan 8.280 nan 0.000 0.523 223 D N -0.967 119.218 120.400 -0.358 0.000 2.539 223 D HA 0.233 4.929 4.640 0.093 0.000 0.232 223 D C 0.344 176.490 176.300 -0.257 0.000 1.256 223 D CA -0.443 53.441 54.000 -0.193 0.000 0.810 223 D CB 0.414 41.171 40.800 -0.071 0.000 1.090 223 D HN 0.155 nan 8.370 nan 0.000 0.519 224 R N -0.282 120.026 120.500 -0.320 0.000 2.808 224 R HA 0.727 5.123 4.340 0.093 0.000 0.272 224 R C -1.222 174.817 176.300 -0.434 0.000 0.995 224 R CA -0.812 55.092 56.100 -0.327 0.000 0.917 224 R CB 2.203 32.348 30.300 -0.259 0.000 1.217 224 R HN -0.063 nan 8.270 nan 0.000 0.471 225 L N 1.086 122.011 121.223 -0.497 0.000 2.362 225 L HA 0.616 5.011 4.340 0.093 0.000 0.275 225 L C -1.041 175.539 176.870 -0.483 0.000 0.998 225 L CA -0.851 53.588 54.840 -0.669 0.000 0.820 225 L CB 2.109 43.568 42.059 -1.000 0.000 1.270 225 L HN 0.600 nan 8.230 nan 0.000 0.415 226 C N 2.544 121.468 119.300 -0.628 0.000 2.396 226 C HA 0.571 5.087 4.460 0.093 0.000 0.321 226 C C -0.401 174.248 174.990 -0.568 0.000 1.233 226 C CA -0.912 57.715 59.018 -0.653 0.000 1.440 226 C CB 0.553 27.555 27.740 -1.230 0.000 2.110 226 C HN 0.451 nan 8.230 nan 0.000 0.473 227 F N 2.231 122.123 119.950 -0.096 0.000 2.385 227 F HA 0.493 5.076 4.527 0.093 0.000 0.360 227 F C 0.295 176.092 175.800 -0.005 0.000 1.122 227 F CA -0.560 57.442 58.000 0.003 0.000 1.090 227 F CB 1.057 40.094 39.000 0.061 0.000 1.150 227 F HN 0.247 nan 8.300 nan 0.000 0.472 228 V N 6.089 126.115 119.914 0.187 0.000 2.370 228 V HA 0.532 4.707 4.120 0.093 0.000 0.279 228 V C 0.138 176.272 176.094 0.067 0.000 1.029 228 V CA -0.490 61.865 62.300 0.093 0.000 0.870 228 V CB 1.103 32.987 31.823 0.102 0.000 0.984 228 V HN 0.823 nan 8.190 nan 0.000 0.451 229 M N 2.379 122.054 119.600 0.125 0.000 2.716 229 M HA 0.687 5.223 4.480 0.093 0.000 0.278 229 M C -0.786 175.708 176.300 0.324 0.000 1.281 229 M CA -0.894 54.509 55.300 0.171 0.000 0.814 229 M CB 2.195 34.904 32.600 0.182 0.000 1.719 229 M HN 0.416 nan 8.290 nan 0.000 0.457 230 E N 1.660 122.044 120.200 0.305 0.000 2.480 230 E HA -0.033 4.373 4.350 0.093 0.000 0.258 230 E C -1.498 175.309 176.600 0.346 0.000 0.984 230 E CA 0.289 56.895 56.400 0.342 0.000 0.930 230 E CB 0.296 30.133 29.700 0.228 0.000 0.936 230 E HN 0.450 nan 8.360 nan 0.000 0.466 231 Y N 2.581 123.011 120.300 0.216 0.000 2.480 231 Y HA 0.242 4.848 4.550 0.095 0.000 0.341 231 Y C -0.226 175.791 175.900 0.195 0.000 1.031 231 Y CA -1.165 57.046 58.100 0.186 0.000 1.295 231 Y CB 0.341 38.883 38.460 0.138 0.000 1.162 231 Y HN 0.474 nan 8.280 nan 0.000 0.523 232 A N 5.786 128.561 122.820 -0.075 0.000 2.671 232 A HA 0.179 4.555 4.320 0.093 0.000 0.306 232 A C 0.823 178.176 177.584 -0.384 0.000 1.473 232 A CA -0.441 51.520 52.037 -0.126 0.000 1.155 232 A CB -0.743 18.275 19.000 0.030 0.000 1.123 232 A HN 0.986 nan 8.150 nan 0.000 0.545 233 N N 2.149 120.538 118.700 -0.520 0.000 2.272 233 N HA -0.124 4.672 4.740 0.093 0.000 0.185 233 N C 1.661 177.187 175.510 0.026 0.000 1.014 233 N CA 1.712 54.508 53.050 -0.422 0.000 0.870 233 N CB 0.030 38.451 38.487 -0.109 0.000 0.975 233 N HN 0.660 nan 8.380 nan 0.000 0.433 234 G N -0.836 107.960 108.800 -0.006 0.000 2.920 234 G HA2 0.360 4.376 3.960 0.093 0.000 0.208 234 G HA3 0.360 4.376 3.960 0.093 0.000 0.208 234 G C 0.756 175.642 174.900 -0.023 0.000 1.159 234 G CA 0.272 45.375 45.100 0.005 0.000 0.784 234 G HN 0.571 nan 8.290 nan 0.000 0.535 235 G N -0.058 108.597 108.800 -0.240 0.000 2.750 235 G HA2 -0.216 3.800 3.960 0.093 0.000 0.228 235 G HA3 -0.216 3.800 3.960 0.093 0.000 0.228 235 G C -0.315 174.448 174.900 -0.229 0.000 1.367 235 G CA -0.299 44.424 45.100 -0.628 0.000 0.871 235 G HN 0.495 nan 8.290 nan 0.000 0.560 236 E N -0.445 119.637 120.200 -0.196 0.000 2.343 236 E HA 0.423 4.829 4.350 0.093 0.000 0.269 236 E C 1.579 178.291 176.600 0.187 0.000 1.047 236 E CA -0.549 55.866 56.400 0.026 0.000 0.874 236 E CB 1.105 30.866 29.700 0.102 0.000 1.033 236 E HN 0.421 nan 8.360 nan 0.000 0.409 237 L N 1.772 123.089 121.223 0.156 0.000 2.131 237 L HA -0.186 4.210 4.340 0.093 0.000 0.210 237 L C 2.124 179.127 176.870 0.223 0.000 1.092 237 L CA 0.842 55.799 54.840 0.196 0.000 0.759 237 L CB -0.299 41.795 42.059 0.058 0.000 0.903 237 L HN 0.654 nan 8.230 nan 0.000 0.435 238 F N 0.344 120.338 119.950 0.073 0.000 2.120 238 F HA -0.341 4.241 4.527 0.092 0.000 0.300 238 F C 2.323 178.148 175.800 0.042 0.000 1.095 238 F CA 1.680 59.710 58.000 0.049 0.000 1.249 238 F CB -0.373 38.663 39.000 0.061 0.000 0.995 238 F HN -0.023 nan 8.300 nan 0.000 0.480 239 F N 0.424 120.391 119.950 0.028 0.000 2.095 239 F HA -0.280 4.303 4.527 0.092 0.000 0.298 239 F C 2.771 178.415 175.800 -0.259 0.000 1.104 239 F CA 2.288 60.200 58.000 -0.147 0.000 1.232 239 F CB -0.709 38.147 39.000 -0.240 0.000 0.987 239 F HN 0.034 nan 8.300 nan 0.000 0.475 240 H N -0.722 118.428 119.070 0.134 0.000 2.395 240 H HA -0.093 4.520 4.556 0.095 0.000 0.299 240 H C 2.222 177.500 175.328 -0.084 0.000 1.070 240 H CA 1.574 57.642 56.048 0.032 0.000 1.356 240 H CB -0.570 29.211 29.762 0.031 0.000 1.401 240 H HN 0.302 nan 8.280 nan 0.000 0.524 241 L N 0.754 121.926 121.223 -0.086 0.000 2.109 241 L HA -0.076 4.320 4.340 0.093 0.000 0.207 241 L C 2.331 178.962 176.870 -0.399 0.000 1.086 241 L CA 1.092 55.690 54.840 -0.403 0.000 0.760 241 L CB -0.396 41.348 42.059 -0.525 0.000 0.910 241 L HN 0.004 nan 8.230 nan 0.000 0.437 242 S N -0.763 114.644 115.700 -0.488 0.000 2.399 242 S HA -0.187 4.339 4.470 0.093 0.000 0.231 242 S C 2.038 176.413 174.600 -0.376 0.000 1.022 242 S CA 1.333 59.229 58.200 -0.506 0.000 0.983 242 S CB -0.295 62.509 63.200 -0.660 0.000 0.803 242 S HN 0.454 nan 8.310 nan 0.000 0.480 243 R N 1.309 121.586 120.500 -0.372 0.000 2.057 243 R HA 0.009 4.404 4.340 0.093 0.000 0.229 243 R C 1.781 177.988 176.300 -0.156 0.000 1.136 243 R CA 1.426 57.365 56.100 -0.268 0.000 0.952 243 R CB -0.087 30.054 30.300 -0.265 0.000 0.848 243 R HN 0.376 nan 8.270 nan 0.000 0.430 244 E N -0.606 119.522 120.200 -0.119 0.000 2.385 244 E HA 0.016 4.422 4.350 0.093 0.000 0.194 244 E C 0.352 176.887 176.600 -0.107 0.000 1.013 244 E CA -0.026 56.340 56.400 -0.058 0.000 0.866 244 E CB 0.503 30.236 29.700 0.055 0.000 0.832 244 E HN 0.217 nan 8.360 nan 0.000 0.500 245 R N -1.294 119.091 120.500 -0.192 0.000 2.902 245 R HA -0.164 4.231 4.340 0.093 0.000 0.237 245 R C 0.098 176.251 176.300 -0.246 0.000 0.777 245 R CA 1.404 57.379 56.100 -0.207 0.000 1.747 245 R CB -1.851 28.364 30.300 -0.142 0.000 1.248 245 R HN 0.270 nan 8.270 nan 0.000 0.577 246 V N 0.889 120.677 119.914 -0.211 0.000 3.048 246 V HA 0.687 4.862 4.120 0.093 0.000 0.303 246 V C -1.310 174.749 176.094 -0.058 0.000 1.214 246 V CA -0.916 61.260 62.300 -0.207 0.000 0.984 246 V CB 2.064 33.820 31.823 -0.113 0.000 1.054 246 V HN 0.064 nan 8.190 nan 0.000 0.430 247 F N 2.462 122.397 119.950 -0.026 0.000 2.432 247 F HA 0.648 5.232 4.527 0.094 0.000 0.329 247 F C 1.068 176.859 175.800 -0.014 0.000 1.076 247 F CA -0.664 57.332 58.000 -0.006 0.000 1.018 247 F CB 1.616 40.647 39.000 0.052 0.000 1.201 247 F HN 0.676 nan 8.300 nan 0.000 0.489 248 T N -1.811 112.854 114.554 0.184 0.000 2.856 248 T HA 0.096 4.501 4.350 0.093 0.000 0.306 248 T C 0.980 175.742 174.700 0.104 0.000 1.062 248 T CA -0.450 61.700 62.100 0.083 0.000 1.083 248 T CB 0.592 69.471 68.868 0.018 0.000 0.984 248 T HN 0.669 nan 8.240 nan 0.000 0.542 249 E N 0.813 121.062 120.200 0.082 0.000 2.160 249 E HA -0.180 4.226 4.350 0.093 0.000 0.195 249 E C 2.018 178.677 176.600 0.098 0.000 0.991 249 E CA 1.407 57.897 56.400 0.149 0.000 0.810 249 E CB -0.064 29.727 29.700 0.152 0.000 0.742 249 E HN 0.744 nan 8.360 nan 0.000 0.466 250 E N 0.584 120.779 120.200 -0.009 0.000 2.077 250 E HA -0.161 4.245 4.350 0.093 0.000 0.193 250 E C 1.988 178.542 176.600 -0.077 0.000 0.989 250 E CA 0.930 57.283 56.400 -0.079 0.000 0.800 250 E CB -0.084 29.556 29.700 -0.101 0.000 0.746 250 E HN 0.082 nan 8.360 nan 0.000 0.452 251 R N 0.106 120.547 120.500 -0.098 0.000 2.090 251 R HA 0.009 4.405 4.340 0.093 0.000 0.228 251 R C 2.153 178.354 176.300 -0.165 0.000 1.110 251 R CA 1.103 57.050 56.100 -0.256 0.000 0.973 251 R CB -0.193 29.891 30.300 -0.359 0.000 0.869 251 R HN 0.208 nan 8.270 nan 0.000 0.440 252 A N 1.165 124.060 122.820 0.125 0.000 1.908 252 A HA -0.234 4.142 4.320 0.093 0.000 0.218 252 A C 2.158 179.939 177.584 0.328 0.000 1.181 252 A CA 1.683 53.911 52.037 0.319 0.000 0.627 252 A CB -0.595 18.603 19.000 0.330 0.000 0.818 252 A HN 0.407 nan 8.150 nan 0.000 0.445 253 R N -1.675 118.997 120.500 0.287 0.000 2.081 253 R HA -0.159 4.237 4.340 0.093 0.000 0.235 253 R C 1.939 178.386 176.300 0.245 0.000 1.131 253 R CA 1.857 58.134 56.100 0.296 0.000 0.960 253 R CB -0.490 29.734 30.300 -0.128 0.000 0.856 253 R HN 0.507 nan 8.270 nan 0.000 0.436 254 F N 0.280 120.177 119.950 -0.088 0.000 2.069 254 F HA -0.250 4.333 4.527 0.094 0.000 0.298 254 F C 1.504 177.238 175.800 -0.110 0.000 1.113 254 F CA 1.600 59.481 58.000 -0.198 0.000 1.214 254 F CB -0.484 38.264 39.000 -0.420 0.000 0.978 254 F HN 0.005 nan 8.300 nan 0.000 0.474 255 Y N 0.745 121.087 120.300 0.070 0.000 2.181 255 Y HA -0.041 4.565 4.550 0.093 0.000 0.288 255 Y C 2.793 178.681 175.900 -0.021 0.000 1.146 255 Y CA 0.889 58.962 58.100 -0.046 0.000 1.164 255 Y CB -1.582 36.931 38.460 0.090 0.000 0.982 255 Y HN 0.154 nan 8.280 nan 0.000 0.515 256 G N -0.340 108.653 108.800 0.321 0.000 2.440 256 G HA2 -0.260 3.755 3.960 0.093 0.000 0.218 256 G HA3 -0.260 3.755 3.960 0.093 0.000 0.218 256 G C 1.977 177.044 174.900 0.279 0.000 1.154 256 G CA 1.362 46.695 45.100 0.389 0.000 0.767 256 G HN 0.494 nan 8.290 nan 0.000 0.552 257 A N 0.870 123.804 122.820 0.189 0.000 1.883 257 A HA -0.064 4.312 4.320 0.093 0.000 0.217 257 A C 2.196 179.810 177.584 0.051 0.000 1.186 257 A CA 1.973 54.011 52.037 0.003 0.000 0.624 257 A CB -0.421 18.389 19.000 -0.316 0.000 0.822 257 A HN 0.475 nan 8.150 nan 0.000 0.444 258 E N -0.454 119.606 120.200 -0.234 0.000 2.106 258 E HA -0.129 4.277 4.350 0.093 0.000 0.192 258 E C 1.923 178.469 176.600 -0.090 0.000 0.984 258 E CA 1.159 57.294 56.400 -0.442 0.000 0.806 258 E CB -0.290 28.704 29.700 -1.177 0.000 0.750 258 E HN 0.721 nan 8.360 nan 0.000 0.458 259 I N 0.769 121.319 120.570 -0.032 0.000 2.252 259 I HA -0.233 3.992 4.170 0.093 0.000 0.245 259 I C 2.396 178.548 176.117 0.059 0.000 1.102 259 I CA 0.700 62.010 61.300 0.016 0.000 1.385 259 I CB -0.216 37.804 38.000 0.034 0.000 1.064 259 I HN -0.041 nan 8.210 nan 0.000 0.414 260 V N 0.020 120.017 119.914 0.138 0.000 2.332 260 V HA -0.319 3.856 4.120 0.093 0.000 0.248 260 V C 2.631 178.799 176.094 0.123 0.000 1.055 260 V CA 2.248 64.651 62.300 0.172 0.000 1.038 260 V CB -0.612 31.234 31.823 0.038 0.000 0.651 260 V HN 0.471 nan 8.190 nan 0.000 0.450 261 S N -0.255 115.573 115.700 0.213 0.000 2.359 261 S HA -0.218 4.308 4.470 0.093 0.000 0.224 261 S C 2.152 176.811 174.600 0.099 0.000 1.035 261 S CA 1.784 60.156 58.200 0.287 0.000 1.018 261 S CB -0.357 63.179 63.200 0.559 0.000 0.876 261 S HN 0.628 nan 8.310 nan 0.000 0.448 262 A N 1.343 124.163 122.820 -0.001 0.000 1.877 262 A HA 0.049 4.424 4.320 0.093 0.000 0.216 262 A C 2.260 179.732 177.584 -0.188 0.000 1.186 262 A CA 1.469 53.311 52.037 -0.325 0.000 0.620 262 A CB -0.856 18.077 19.000 -0.111 0.000 0.822 262 A HN 0.575 nan 8.150 nan 0.000 0.443 263 L N -0.842 120.269 121.223 -0.186 0.000 2.083 263 L HA -0.199 4.197 4.340 0.093 0.000 0.209 263 L C 2.680 179.361 176.870 -0.315 0.000 1.083 263 L CA 1.736 56.344 54.840 -0.387 0.000 0.752 263 L CB -0.470 41.170 42.059 -0.698 0.000 0.899 263 L HN 0.614 nan 8.230 nan 0.000 0.433 264 E N -0.216 119.959 120.200 -0.042 0.000 2.058 264 E HA -0.303 4.102 4.350 0.093 0.000 0.194 264 E C 2.197 178.842 176.600 0.074 0.000 0.997 264 E CA 1.660 58.097 56.400 0.062 0.000 0.801 264 E CB -0.208 29.531 29.700 0.066 0.000 0.746 264 E HN 0.457 nan 8.360 nan 0.000 0.450 265 Y N 1.177 121.433 120.300 -0.072 0.000 2.114 265 Y HA -0.214 4.390 4.550 0.090 0.000 0.284 265 Y C 2.027 177.918 175.900 -0.014 0.000 1.143 265 Y CA 1.772 59.842 58.100 -0.051 0.000 1.135 265 Y CB -0.360 37.998 38.460 -0.170 0.000 0.980 265 Y HN 0.020 nan 8.280 nan 0.000 0.499 266 L N -0.616 120.577 121.223 -0.049 0.000 2.012 266 L HA -0.296 4.100 4.340 0.093 0.000 0.210 266 L C 2.542 179.440 176.870 0.048 0.000 1.073 266 L CA 1.894 56.709 54.840 -0.041 0.000 0.748 266 L CB -0.833 41.288 42.059 0.103 0.000 0.891 266 L HN 0.404 nan 8.230 nan 0.000 0.431 267 H N -1.038 117.993 119.070 -0.064 0.000 2.387 267 H HA -0.137 4.477 4.556 0.096 0.000 0.299 267 H C 2.563 177.870 175.328 -0.036 0.000 1.090 267 H CA 1.202 57.236 56.048 -0.023 0.000 1.332 267 H CB 0.145 29.941 29.762 0.057 0.000 1.386 267 H HN 0.432 nan 8.280 nan 0.000 0.516 268 S N 1.284 117.023 115.700 0.064 0.000 2.419 268 S HA -0.132 4.394 4.470 0.093 0.000 0.233 268 S C 1.760 176.314 174.600 -0.077 0.000 1.016 268 S CA 0.845 59.039 58.200 -0.009 0.000 0.974 268 S CB -0.139 63.047 63.200 -0.025 0.000 0.786 268 S HN 0.357 nan 8.310 nan 0.000 0.492 269 R N 1.029 121.437 120.500 -0.153 0.000 2.426 269 R HA 0.190 4.586 4.340 0.093 0.000 0.263 269 R C -0.552 175.693 176.300 -0.090 0.000 0.961 269 R CA 0.363 56.368 56.100 -0.159 0.000 1.086 269 R CB -0.090 30.038 30.300 -0.287 0.000 1.186 269 R HN 0.266 nan 8.270 nan 0.000 0.537 270 D N -0.064 120.301 120.400 -0.059 0.000 2.837 270 D HA -0.129 4.566 4.640 0.093 0.000 0.230 270 D C -0.780 175.489 176.300 -0.052 0.000 1.152 270 D CA 0.864 54.830 54.000 -0.056 0.000 0.736 270 D CB -1.385 39.386 40.800 -0.049 0.000 1.084 270 D HN 0.037 nan 8.370 nan 0.000 0.429 271 V N 0.642 120.538 119.914 -0.028 0.000 2.370 271 V HA 0.393 4.568 4.120 0.093 0.000 0.283 271 V C 0.694 176.811 176.094 0.038 0.000 1.023 271 V CA -0.846 61.463 62.300 0.015 0.000 0.857 271 V CB 2.205 34.060 31.823 0.054 0.000 0.985 271 V HN -0.049 nan 8.190 nan 0.000 0.443 272 V N 5.201 125.115 119.914 -0.001 0.000 2.394 272 V HA 0.202 4.378 4.120 0.093 0.000 0.282 272 V C 0.501 176.652 176.094 0.095 0.000 1.031 272 V CA -0.249 62.054 62.300 0.006 0.000 0.881 272 V CB 1.123 32.908 31.823 -0.063 0.000 0.982 272 V HN 0.883 nan 8.190 nan 0.000 0.451 273 Y N 4.590 124.891 120.300 0.002 0.000 2.269 273 Y HA 0.019 4.627 4.550 0.097 0.000 0.294 273 Y C 1.941 177.779 175.900 -0.103 0.000 1.120 273 Y CA 1.301 59.370 58.100 -0.051 0.000 1.159 273 Y CB 0.085 38.485 38.460 -0.099 0.000 1.024 273 Y HN 0.684 nan 8.280 nan 0.000 0.532 274 R N -0.875 119.541 120.500 -0.141 0.000 3.953 274 R HA -0.251 4.144 4.340 0.093 0.000 0.448 274 R C -0.291 175.810 176.300 -0.332 0.000 1.016 274 R CA 1.333 57.308 56.100 -0.208 0.000 1.398 274 R CB -1.978 28.209 30.300 -0.189 0.000 2.021 274 R HN 0.363 nan 8.270 nan 0.000 0.538 275 D N 0.355 120.409 120.400 -0.576 0.000 2.804 275 D HA 0.209 4.905 4.640 0.093 0.000 0.308 275 D C -0.226 175.960 176.300 -0.190 0.000 1.371 275 D CA -0.271 53.439 54.000 -0.483 0.000 0.823 275 D CB 0.337 40.737 40.800 -0.667 0.000 1.126 275 D HN 0.068 nan 8.370 nan 0.000 0.467 276 I N 2.603 123.189 120.570 0.026 0.000 2.664 276 I HA 0.052 4.278 4.170 0.093 0.000 0.284 276 I C 0.653 176.614 176.117 -0.260 0.000 1.154 276 I CA 0.750 62.073 61.300 0.038 0.000 1.402 276 I CB -0.427 37.612 38.000 0.065 0.000 1.395 276 I HN 0.193 nan 8.210 nan 0.000 0.545 277 K N 4.795 124.983 120.400 -0.352 0.000 2.615 277 K HA 0.417 4.793 4.320 0.093 0.000 0.291 277 K C -0.046 176.420 176.600 -0.223 0.000 1.017 277 K CA -0.936 54.933 56.287 -0.696 0.000 0.882 277 K CB 1.082 32.781 32.500 -1.335 0.000 1.522 277 K HN 0.137 nan 8.250 nan 0.000 0.412 278 L N 0.517 121.726 121.223 -0.022 0.000 2.131 278 L HA -0.119 4.276 4.340 0.093 0.000 0.210 278 L C 2.388 179.308 176.870 0.084 0.000 1.092 278 L CA 1.537 56.450 54.840 0.121 0.000 0.759 278 L CB -0.348 41.892 42.059 0.301 0.000 0.903 278 L HN 0.818 nan 8.230 nan 0.000 0.435 279 E N 0.282 120.474 120.200 -0.013 0.000 2.153 279 E HA -0.202 4.203 4.350 0.093 0.000 0.194 279 E C 1.115 177.664 176.600 -0.084 0.000 0.988 279 E CA 0.949 57.299 56.400 -0.083 0.000 0.811 279 E CB 0.170 29.741 29.700 -0.215 0.000 0.746 279 E HN 0.467 nan 8.360 nan 0.000 0.466 280 N N -0.285 118.348 118.700 -0.112 0.000 2.280 280 N HA 0.100 4.896 4.740 0.093 0.000 0.192 280 N C -0.595 174.861 175.510 -0.090 0.000 1.109 280 N CA 0.224 53.210 53.050 -0.106 0.000 0.855 280 N CB 0.594 39.018 38.487 -0.104 0.000 0.974 280 N HN 0.067 nan 8.380 nan 0.000 0.482 281 L N 1.181 122.366 121.223 -0.064 0.000 2.297 281 L HA 0.432 4.828 4.340 0.093 0.000 0.277 281 L C -0.003 176.837 176.870 -0.049 0.000 1.040 281 L CA -0.092 54.708 54.840 -0.067 0.000 0.867 281 L CB 0.642 42.662 42.059 -0.065 0.000 1.244 281 L HN -0.155 nan 8.230 nan 0.000 0.433 282 M N 2.835 122.415 119.600 -0.033 0.000 2.649 282 M HA 0.595 5.130 4.480 0.093 0.000 0.294 282 M C -0.685 175.605 176.300 -0.017 0.000 1.206 282 M CA -0.676 54.612 55.300 -0.020 0.000 0.928 282 M CB 2.099 34.702 32.600 0.005 0.000 1.571 282 M HN 0.332 nan 8.290 nan 0.000 0.501 283 L N 0.880 122.097 121.223 -0.010 0.000 2.365 283 L HA 0.392 4.788 4.340 0.093 0.000 0.273 283 L C -0.639 176.249 176.870 0.030 0.000 1.000 283 L CA -1.061 53.789 54.840 0.017 0.000 0.819 283 L CB 1.769 43.819 42.059 -0.015 0.000 1.284 283 L HN 0.693 nan 8.230 nan 0.000 0.418 284 D N 1.330 121.779 120.400 0.082 0.000 2.414 284 D HA 0.035 4.731 4.640 0.093 0.000 0.259 284 D C 0.886 177.210 176.300 0.041 0.000 1.269 284 D CA -0.554 53.487 54.000 0.069 0.000 1.028 284 D CB 0.603 41.480 40.800 0.128 0.000 1.093 284 D HN 0.575 nan 8.370 nan 0.000 0.545 285 K N -0.986 119.437 120.400 0.038 0.000 2.280 285 K HA -0.136 4.240 4.320 0.093 0.000 0.202 285 K C 0.402 177.004 176.600 0.003 0.000 1.047 285 K CA 1.248 57.549 56.287 0.025 0.000 0.942 285 K CB -0.157 32.368 32.500 0.041 0.000 0.739 285 K HN 0.237 nan 8.250 nan 0.000 0.457 286 D N 0.100 120.530 120.400 0.049 0.000 2.348 286 D HA 0.045 4.741 4.640 0.093 0.000 0.211 286 D C 1.074 177.331 176.300 -0.073 0.000 0.998 286 D CA 1.075 55.095 54.000 0.034 0.000 0.873 286 D CB 0.813 41.728 40.800 0.192 0.000 0.925 286 D HN 0.546 nan 8.370 nan 0.000 0.524 287 G N 0.763 109.539 108.800 -0.040 0.000 2.159 287 G HA2 -0.197 3.819 3.960 0.093 0.000 0.227 287 G HA3 -0.197 3.819 3.960 0.093 0.000 0.227 287 G C 0.198 175.138 174.900 0.066 0.000 0.986 287 G CA -0.410 44.655 45.100 -0.057 0.000 0.651 287 G HN 0.350 nan 8.290 nan 0.000 0.523 288 H N 0.251 119.456 119.070 0.224 0.000 2.551 288 H HA 0.345 4.955 4.556 0.090 0.000 0.358 288 H C 1.070 176.502 175.328 0.173 0.000 1.151 288 H CA -0.220 55.989 56.048 0.268 0.000 1.374 288 H CB 0.937 30.893 29.762 0.324 0.000 1.473 288 H HN 0.042 nan 8.280 nan 0.000 0.574 289 I N 2.418 123.084 120.570 0.160 0.000 2.752 289 I HA -0.084 4.142 4.170 0.093 0.000 0.287 289 I C 0.653 176.893 176.117 0.206 0.000 1.188 289 I CA 0.526 61.866 61.300 0.066 0.000 1.427 289 I CB 0.089 38.024 38.000 -0.108 0.000 1.365 289 I HN 0.276 nan 8.210 nan 0.000 0.585 290 K N 7.316 127.797 120.400 0.134 0.000 2.640 290 K HA 0.469 4.845 4.320 0.093 0.000 0.245 290 K C -0.585 176.060 176.600 0.075 0.000 0.962 290 K CA -0.592 55.789 56.287 0.155 0.000 0.896 290 K CB 1.826 34.414 32.500 0.147 0.000 1.147 290 K HN 0.434 nan 8.250 nan 0.000 0.445 291 I N 2.876 123.476 120.570 0.050 0.000 2.556 291 I HA 0.014 4.240 4.170 0.093 0.000 0.284 291 I C 1.148 177.230 176.117 -0.058 0.000 1.114 291 I CA 0.474 61.703 61.300 -0.118 0.000 1.418 291 I CB 0.644 38.444 38.000 -0.334 0.000 1.394 291 I HN 0.561 nan 8.210 nan 0.000 0.552 292 T N 0.838 115.309 114.554 -0.138 0.000 2.907 292 T HA 0.367 4.773 4.350 0.093 0.000 0.290 292 T C -0.421 174.161 174.700 -0.196 0.000 1.066 292 T CA -0.754 61.317 62.100 -0.048 0.000 1.012 292 T CB 1.892 70.768 68.868 0.012 0.000 1.184 292 T HN 0.653 nan 8.240 nan 0.000 0.522 293 D N -0.036 120.302 120.400 -0.102 0.000 3.729 293 D HA -0.155 4.540 4.640 0.093 0.000 0.242 293 D C -0.763 175.393 176.300 -0.241 0.000 1.091 293 D CA 0.246 54.137 54.000 -0.183 0.000 1.096 293 D CB -1.184 39.458 40.800 -0.264 0.000 0.901 293 D HN 0.571 nan 8.370 nan 0.000 0.416 294 F N 0.112 120.014 119.950 -0.080 0.000 2.713 294 F HA 0.329 4.910 4.527 0.090 0.000 0.294 294 F C 2.252 177.955 175.800 -0.161 0.000 1.152 294 F CA 0.240 58.220 58.000 -0.034 0.000 1.385 294 F CB 0.635 39.653 39.000 0.030 0.000 0.981 294 F HN 0.347 nan 8.300 nan 0.000 0.514 295 G N -0.314 108.409 108.800 -0.129 0.000 2.848 295 G HA2 0.021 4.037 3.960 0.093 0.000 0.208 295 G HA3 0.021 4.037 3.960 0.093 0.000 0.208 295 G C 1.068 175.815 174.900 -0.255 0.000 1.152 295 G CA 0.306 45.331 45.100 -0.125 0.000 0.789 295 G HN 0.423 nan 8.290 nan 0.000 0.531 296 L N 0.284 121.280 121.223 -0.379 0.000 3.229 296 L HA 0.285 4.681 4.340 0.093 0.000 0.286 296 L C 0.362 177.006 176.870 -0.376 0.000 1.239 296 L CA -0.745 53.772 54.840 -0.539 0.000 1.035 296 L CB 0.464 42.217 42.059 -0.510 0.000 1.408 296 L HN 0.004 nan 8.230 nan 0.000 0.593 297 C N 1.165 120.345 119.300 -0.200 0.000 2.689 297 C HA 0.206 4.722 4.460 0.093 0.000 0.409 297 C C 0.755 175.739 174.990 -0.011 0.000 1.293 297 C CA 0.115 59.104 59.018 -0.048 0.000 2.136 297 C CB 0.417 28.222 27.740 0.109 0.000 2.719 297 C HN 0.223 nan 8.230 nan 0.000 0.644 298 K N 1.814 122.220 120.400 0.010 0.000 2.426 298 K HA 0.395 4.771 4.320 0.093 0.000 0.254 298 K C -0.536 176.069 176.600 0.009 0.000 0.936 298 K CA -0.074 56.224 56.287 0.019 0.000 0.801 298 K CB 0.869 33.368 32.500 -0.001 0.000 1.139 298 K HN 0.732 nan 8.250 nan 0.000 0.424 299 E N 1.032 121.238 120.200 0.011 0.000 2.280 299 E HA 0.429 4.835 4.350 0.093 0.000 0.264 299 E C 0.187 176.774 176.600 -0.021 0.000 1.064 299 E CA -0.112 56.285 56.400 -0.004 0.000 0.900 299 E CB 0.992 30.693 29.700 0.001 0.000 1.123 299 E HN 0.808 nan 8.360 nan 0.000 0.418 300 G N 1.330 110.112 108.800 -0.029 0.000 2.153 300 G HA2 -0.210 3.806 3.960 0.093 0.000 0.252 300 G HA3 -0.210 3.806 3.960 0.093 0.000 0.252 300 G C 0.021 174.894 174.900 -0.045 0.000 0.994 300 G CA -0.229 44.852 45.100 -0.033 0.000 0.698 300 G HN 0.292 nan 8.290 nan 0.000 0.521 301 I N 2.688 123.223 120.570 -0.059 0.000 2.313 301 I HA 0.334 4.560 4.170 0.093 0.000 0.286 301 I C 1.153 177.222 176.117 -0.081 0.000 1.091 301 I CA -0.581 60.672 61.300 -0.078 0.000 1.216 301 I CB -0.196 37.742 38.000 -0.103 0.000 1.434 301 I HN 0.317 nan 8.210 nan 0.000 0.487 302 S N 3.402 119.068 115.700 -0.056 0.000 2.671 302 S HA 0.292 4.818 4.470 0.093 0.000 0.272 302 S C -0.053 174.527 174.600 -0.033 0.000 1.174 302 S CA -0.830 57.346 58.200 -0.040 0.000 1.004 302 S CB 1.201 64.386 63.200 -0.025 0.000 1.077 302 S HN 0.539 nan 8.310 nan 0.000 0.553 303 D N -0.058 120.337 120.400 -0.009 0.000 2.520 303 D HA 0.361 5.057 4.640 0.093 0.000 0.243 303 D C 1.434 177.734 176.300 0.000 0.000 1.160 303 D CA 1.881 55.885 54.000 0.008 0.000 0.877 303 D CB -0.447 40.367 40.800 0.023 0.000 1.150 303 D HN 1.007 nan 8.370 nan 0.000 0.494 304 G N 2.356 111.158 108.800 0.002 0.000 2.217 304 G HA2 -0.182 3.834 3.960 0.093 0.000 0.246 304 G HA3 -0.182 3.834 3.960 0.093 0.000 0.246 304 G C 0.533 175.420 174.900 -0.022 0.000 0.990 304 G CA 0.330 45.428 45.100 -0.003 0.000 0.627 304 G HN 0.992 nan 8.290 nan 0.000 0.522 305 A N 0.339 123.137 122.820 -0.036 0.000 2.386 305 A HA 0.757 5.132 4.320 0.093 0.000 0.248 305 A C 0.824 178.359 177.584 -0.082 0.000 1.082 305 A CA 1.380 53.384 52.037 -0.056 0.000 0.789 305 A CB 0.391 19.355 19.000 -0.059 0.000 1.025 305 A HN 1.828 nan 8.150 nan 0.000 0.490 306 T N -0.952 113.536 114.554 -0.110 0.000 2.926 306 T HA 0.787 5.193 4.350 0.093 0.000 0.289 306 T C -0.313 174.231 174.700 -0.261 0.000 1.054 306 T CA -0.725 61.268 62.100 -0.177 0.000 1.015 306 T CB 1.172 69.953 68.868 -0.144 0.000 1.167 306 T HN 0.556 nan 8.240 nan 0.000 0.526 307 M N 0.754 120.058 119.600 -0.492 0.000 2.572 307 M HA 0.559 5.095 4.480 0.093 0.000 0.299 307 M C -0.583 175.314 176.300 -0.672 0.000 1.205 307 M CA -0.803 54.146 55.300 -0.585 0.000 0.876 307 M CB 2.880 35.038 32.600 -0.736 0.000 1.728 307 M HN 0.626 nan 8.290 nan 0.000 0.458 311 C N 2.303 121.409 119.300 -0.324 0.000 3.291 311 C HA 1.091 5.607 4.460 0.093 0.000 0.316 311 C C 0.191 174.950 174.990 -0.384 0.000 1.391 311 C CA -0.190 58.654 59.018 -0.290 0.000 1.394 311 C CB 1.257 28.939 27.740 -0.096 0.000 1.744 311 C HN 2.025 nan 8.230 nan 0.000 0.461 312 G N 0.475 109.093 108.800 -0.304 0.000 2.316 312 G HA2 0.414 4.430 3.960 0.093 0.000 0.349 312 G HA3 0.414 4.430 3.960 0.093 0.000 0.349 312 G C -0.956 173.826 174.900 -0.196 0.000 1.274 312 G CA -0.128 44.810 45.100 -0.269 0.000 1.018 312 G HN 1.293 nan 8.290 nan 0.000 0.486 313 T N 2.785 117.274 114.554 -0.109 0.000 2.771 313 T HA 0.560 4.965 4.350 0.093 0.000 0.281 313 T C -1.327 173.425 174.700 0.087 0.000 0.982 313 T CA -0.715 61.388 62.100 0.005 0.000 0.978 313 T CB 2.069 70.966 68.868 0.050 0.000 0.930 313 T HN 0.278 nan 8.240 nan 0.000 0.447 314 P HA -0.176 nan 4.420 nan 0.000 0.217 314 P C 1.171 178.598 177.300 0.212 0.000 1.162 314 P CA 1.253 64.409 63.100 0.094 0.000 0.901 314 P CB 0.238 31.746 31.700 -0.320 0.000 0.793 315 E N -2.499 117.822 120.200 0.202 0.000 2.265 315 E HA -0.153 4.253 4.350 0.093 0.000 0.196 315 E C 1.189 177.814 176.600 0.042 0.000 0.996 315 E CA 1.025 57.507 56.400 0.136 0.000 0.832 315 E CB -0.672 29.081 29.700 0.088 0.000 0.756 315 E HN 0.496 nan 8.360 nan 0.000 0.491 316 Y N -0.496 119.917 120.300 0.188 0.000 2.467 316 Y HA 0.252 4.857 4.550 0.092 0.000 0.250 316 Y C 0.327 176.374 175.900 0.245 0.000 1.155 316 Y CA -0.397 57.846 58.100 0.238 0.000 1.249 316 Y CB 0.376 38.915 38.460 0.133 0.000 1.146 316 Y HN -0.114 nan 8.280 nan 0.000 0.524 317 L N 1.145 122.475 121.223 0.178 0.000 2.455 317 L HA 0.235 4.631 4.340 0.093 0.000 0.272 317 L C 0.763 177.418 176.870 -0.358 0.000 1.174 317 L CA -0.541 54.221 54.840 -0.130 0.000 0.869 317 L CB 0.418 42.292 42.059 -0.307 0.000 1.130 317 L HN 0.130 nan 8.230 nan 0.000 0.474 318 A N 5.640 128.054 122.820 -0.677 0.000 2.386 318 A HA 0.323 4.699 4.320 0.093 0.000 0.248 318 A C -1.572 175.452 177.584 -0.934 0.000 1.082 318 A CA -1.149 50.087 52.037 -1.336 0.000 0.789 318 A CB 0.098 18.580 19.000 -0.864 0.000 1.025 318 A HN 0.604 nan 8.150 nan 0.000 0.490 319 P HA -0.216 nan 4.420 nan 0.000 0.215 319 P C 1.336 178.412 177.300 -0.374 0.000 1.153 319 P CA 1.687 64.439 63.100 -0.579 0.000 0.853 319 P CB 0.043 31.444 31.700 -0.499 0.000 0.788 320 E N 0.005 120.008 120.200 -0.329 0.000 2.204 320 E HA -0.117 4.289 4.350 0.093 0.000 0.195 320 E C 1.723 178.217 176.600 -0.178 0.000 0.990 320 E CA 1.324 57.615 56.400 -0.183 0.000 0.821 320 E CB -1.378 28.267 29.700 -0.091 0.000 0.750 320 E HN 0.116 nan 8.360 nan 0.000 0.477 321 V N 1.544 121.258 119.914 -0.334 0.000 2.667 321 V HA -0.147 4.029 4.120 0.093 0.000 0.252 321 V C 2.339 178.345 176.094 -0.147 0.000 1.065 321 V CA 1.085 63.169 62.300 -0.360 0.000 1.083 321 V CB -0.502 30.924 31.823 -0.662 0.000 0.692 321 V HN 0.223 nan 8.190 nan 0.000 0.468 322 L N -0.278 120.810 121.223 -0.225 0.000 2.612 322 L HA 0.185 4.581 4.340 0.093 0.000 0.230 322 L C 0.689 177.468 176.870 -0.152 0.000 1.140 322 L CA 0.350 55.066 54.840 -0.206 0.000 0.896 322 L CB -0.302 41.579 42.059 -0.296 0.000 1.065 322 L HN 0.400 nan 8.230 nan 0.000 0.447 323 E N -0.591 119.542 120.200 -0.113 0.000 2.232 323 E HA 0.238 4.643 4.350 0.093 0.000 0.264 323 E C -0.753 175.815 176.600 -0.054 0.000 0.973 323 E CA -1.012 55.339 56.400 -0.080 0.000 0.849 323 E CB 1.284 30.945 29.700 -0.064 0.000 1.198 323 E HN -0.023 nan 8.360 nan 0.000 0.407 324 D N 1.257 121.626 120.400 -0.052 0.000 2.378 324 D HA 0.044 4.740 4.640 0.093 0.000 0.238 324 D C 0.561 176.857 176.300 -0.006 0.000 1.180 324 D CA 0.517 54.494 54.000 -0.039 0.000 0.895 324 D CB 0.454 41.228 40.800 -0.043 0.000 1.192 324 D HN 0.457 nan 8.370 nan 0.000 0.438 325 N N -0.083 118.618 118.700 0.001 0.000 1.755 325 N HA -0.200 4.596 4.740 0.093 0.000 0.158 325 N C -1.436 174.098 175.510 0.040 0.000 0.881 325 N CA 1.334 54.388 53.050 0.007 0.000 0.957 325 N CB -0.702 37.783 38.487 -0.004 0.000 1.145 325 N HN 0.571 nan 8.380 nan 0.000 0.582 326 D N -0.771 119.638 120.400 0.014 0.000 2.340 326 D HA 0.574 5.270 4.640 0.093 0.000 0.243 326 D C -0.565 175.754 176.300 0.032 0.000 0.988 326 D CA -0.248 53.729 54.000 -0.039 0.000 0.959 326 D CB 0.650 41.381 40.800 -0.114 0.000 1.226 326 D HN 0.651 nan 8.370 nan 0.000 0.509 327 Y N -2.527 117.756 120.300 -0.029 0.000 2.609 327 Y HA 0.800 5.405 4.550 0.092 0.000 0.342 327 Y C 0.043 175.924 175.900 -0.031 0.000 1.058 327 Y CA -1.431 56.648 58.100 -0.036 0.000 1.055 327 Y CB 1.233 39.661 38.460 -0.054 0.000 1.292 327 Y HN 0.567 nan 8.280 nan 0.000 0.476 328 G N 0.399 109.289 108.800 0.150 0.000 2.753 328 G HA2 0.386 4.402 3.960 0.093 0.000 0.285 328 G HA3 0.386 4.402 3.960 0.093 0.000 0.285 328 G C 0.053 175.021 174.900 0.115 0.000 1.344 328 G CA -1.067 44.070 45.100 0.061 0.000 1.050 328 G HN 0.940 nan 8.290 nan 0.000 0.532 329 R N -1.215 119.300 120.500 0.025 0.000 2.285 329 R HA 0.107 4.502 4.340 0.093 0.000 0.213 329 R C 2.038 178.395 176.300 0.094 0.000 1.068 329 R CA 1.337 57.405 56.100 -0.053 0.000 1.004 329 R CB -0.399 29.718 30.300 -0.305 0.000 0.873 329 R HN 0.344 nan 8.270 nan 0.000 0.467 330 A N 2.116 125.067 122.820 0.219 0.000 2.076 330 A HA -0.123 4.253 4.320 0.093 0.000 0.220 330 A C 2.390 180.149 177.584 0.291 0.000 1.160 330 A CA 1.528 53.785 52.037 0.367 0.000 0.653 330 A CB -0.618 18.568 19.000 0.310 0.000 0.801 330 A HN 0.358 nan 8.150 nan 0.000 0.455 331 V N -1.905 118.111 119.914 0.171 0.000 2.453 331 V HA -0.279 3.897 4.120 0.093 0.000 0.252 331 V C 1.727 177.908 176.094 0.146 0.000 1.068 331 V CA 2.492 64.860 62.300 0.113 0.000 1.070 331 V CB -0.865 30.950 31.823 -0.014 0.000 0.664 331 V HN 0.416 nan 8.190 nan 0.000 0.461 332 D N -0.267 120.149 120.400 0.027 0.000 2.178 332 D HA -0.101 4.595 4.640 0.093 0.000 0.202 332 D C 1.816 178.017 176.300 -0.165 0.000 0.974 332 D CA 1.670 55.595 54.000 -0.126 0.000 0.841 332 D CB -0.297 40.335 40.800 -0.280 0.000 0.953 332 D HN 0.757 nan 8.370 nan 0.000 0.478 333 W N 0.312 121.749 121.300 0.228 0.000 2.453 333 W HA -0.031 4.683 4.660 0.089 0.000 0.289 333 W C 2.365 179.002 176.519 0.197 0.000 1.215 333 W CA -0.383 57.066 57.345 0.173 0.000 1.297 333 W CB -0.480 29.075 29.460 0.158 0.000 1.113 333 W HN 0.034 nan 8.180 nan 0.000 0.551 334 W N 1.724 123.185 121.300 0.269 0.000 2.335 334 W HA -0.180 4.536 4.660 0.093 0.000 0.311 334 W C 1.934 178.558 176.519 0.174 0.000 1.213 334 W CA 2.433 59.891 57.345 0.187 0.000 1.274 334 W CB -1.051 28.484 29.460 0.124 0.000 1.148 334 W HN -0.015 nan 8.180 nan 0.000 0.498 335 G N 1.565 110.587 108.800 0.370 0.000 2.446 335 G HA2 -0.336 3.679 3.960 0.093 0.000 0.217 335 G HA3 -0.336 3.679 3.960 0.093 0.000 0.217 335 G C 1.428 176.435 174.900 0.179 0.000 1.168 335 G CA 1.255 46.526 45.100 0.285 0.000 0.771 335 G HN 0.310 nan 8.290 nan 0.000 0.551 336 L N 1.713 123.028 121.223 0.154 0.000 2.042 336 L HA 0.073 4.468 4.340 0.093 0.000 0.210 336 L C 2.805 179.748 176.870 0.122 0.000 1.076 336 L CA 2.421 57.360 54.840 0.165 0.000 0.749 336 L CB -1.027 41.188 42.059 0.260 0.000 0.893 336 L HN 0.178 nan 8.230 nan 0.000 0.432 337 G N -0.974 107.854 108.800 0.047 0.000 2.476 337 G HA2 -0.253 3.763 3.960 0.093 0.000 0.218 337 G HA3 -0.253 3.763 3.960 0.093 0.000 0.218 337 G C 1.507 176.337 174.900 -0.117 0.000 1.164 337 G CA 1.343 46.389 45.100 -0.092 0.000 0.768 337 G HN 0.366 nan 8.290 nan 0.000 0.560 338 V N 1.239 121.054 119.914 -0.166 0.000 2.307 338 V HA -0.192 3.983 4.120 0.093 0.000 0.245 338 V C 3.200 179.350 176.094 0.094 0.000 1.045 338 V CA 1.818 64.054 62.300 -0.106 0.000 1.024 338 V CB -0.605 31.156 31.823 -0.104 0.000 0.651 338 V HN 0.429 nan 8.190 nan 0.000 0.449 339 V N -2.487 117.548 119.914 0.202 0.000 2.358 339 V HA -0.238 3.938 4.120 0.093 0.000 0.246 339 V C 2.391 178.581 176.094 0.159 0.000 1.047 339 V CA 1.834 64.267 62.300 0.222 0.000 1.035 339 V CB -0.855 31.095 31.823 0.211 0.000 0.658 339 V HN 0.355 nan 8.190 nan 0.000 0.452 340 M N -0.459 119.221 119.600 0.132 0.000 2.117 340 M HA -0.118 4.418 4.480 0.093 0.000 0.262 340 M C 2.330 178.657 176.300 0.045 0.000 1.065 340 M CA 2.232 57.584 55.300 0.088 0.000 1.114 340 M CB -1.410 31.203 32.600 0.022 0.000 1.361 340 M HN 0.598 nan 8.290 nan 0.000 0.408 341 Y N 1.539 121.800 120.300 -0.065 0.000 2.097 341 Y HA -0.238 4.367 4.550 0.092 0.000 0.282 341 Y C 2.299 178.152 175.900 -0.078 0.000 1.152 341 Y CA 2.068 60.120 58.100 -0.080 0.000 1.136 341 Y CB -0.265 38.114 38.460 -0.135 0.000 0.975 341 Y HN 0.337 nan 8.280 nan 0.000 0.498 342 E N -0.368 119.919 120.200 0.144 0.000 2.058 342 E HA -0.287 4.119 4.350 0.093 0.000 0.194 342 E C 2.237 178.771 176.600 -0.110 0.000 0.997 342 E CA 1.822 58.239 56.400 0.028 0.000 0.801 342 E CB -0.293 29.442 29.700 0.057 0.000 0.746 342 E HN 0.559 nan 8.360 nan 0.000 0.450 343 M N -0.352 119.207 119.600 -0.067 0.000 2.117 343 M HA -0.166 4.369 4.480 0.093 0.000 0.262 343 M C 2.227 178.467 176.300 -0.100 0.000 1.065 343 M CA 1.491 56.723 55.300 -0.113 0.000 1.114 343 M CB -0.094 32.638 32.600 0.220 0.000 1.361 343 M HN 0.168 nan 8.290 nan 0.000 0.408 344 M N -2.005 117.540 119.600 -0.092 0.000 2.501 344 M HA -0.024 4.512 4.480 0.093 0.000 0.261 344 M C 1.480 177.658 176.300 -0.204 0.000 1.129 344 M CA 0.530 55.763 55.300 -0.110 0.000 1.126 344 M CB 0.302 32.832 32.600 -0.117 0.000 1.359 344 M HN 0.335 nan 8.290 nan 0.000 0.471 345 C N -0.194 118.913 119.300 -0.322 0.000 3.228 345 C HA 0.412 4.928 4.460 0.093 0.000 0.290 345 C C 1.645 176.494 174.990 -0.235 0.000 1.301 345 C CA -0.011 58.783 59.018 -0.373 0.000 1.703 345 C CB -0.373 26.866 27.740 -0.834 0.000 2.141 345 C HN 0.794 nan 8.230 nan 0.000 0.656 346 G N 2.297 110.974 108.800 -0.206 0.000 2.179 346 G HA2 -0.254 3.761 3.960 0.093 0.000 0.257 346 G HA3 -0.254 3.761 3.960 0.093 0.000 0.257 346 G C -0.012 174.810 174.900 -0.129 0.000 1.010 346 G CA 0.774 45.766 45.100 -0.180 0.000 0.736 346 G HN 0.829 nan 8.290 nan 0.000 0.513 347 R N -1.916 118.544 120.500 -0.066 0.000 2.712 347 R HA 0.694 5.090 4.340 0.093 0.000 0.272 347 R C -0.490 175.861 176.300 0.085 0.000 1.032 347 R CA -1.341 54.750 56.100 -0.014 0.000 0.874 347 R CB 0.687 30.983 30.300 -0.007 0.000 1.256 347 R HN 0.131 nan 8.270 nan 0.000 0.468 348 L N 2.175 123.398 121.223 0.000 0.000 2.461 348 L HA 0.207 4.603 4.340 0.093 0.000 0.272 348 L C -1.188 175.554 176.870 -0.213 0.000 1.197 348 L CA -1.601 53.196 54.840 -0.072 0.000 0.836 348 L CB 0.725 42.743 42.059 -0.069 0.000 1.105 348 L HN 0.637 nan 8.230 nan 0.000 0.477 349 P HA -0.120 nan 4.420 nan 0.000 0.218 349 P C -0.281 176.348 177.300 -1.118 0.000 1.149 349 P CA 1.346 63.618 63.100 -1.379 0.000 0.817 349 P CB 0.163 30.721 31.700 -1.904 0.000 0.785 350 F N -1.201 118.651 119.950 -0.163 0.000 2.547 350 F HA 0.531 5.113 4.527 0.092 0.000 0.316 350 F C -0.399 175.448 175.800 0.077 0.000 1.121 350 F CA -1.198 56.782 58.000 -0.034 0.000 0.911 350 F CB 1.510 40.509 39.000 -0.002 0.000 1.179 350 F HN -0.236 nan 8.300 nan 0.000 0.443 351 Y N 3.120 123.487 120.300 0.113 0.000 2.482 351 Y HA 0.516 5.121 4.550 0.093 0.000 0.334 351 Y C -1.674 174.254 175.900 0.047 0.000 1.091 351 Y CA -0.905 57.234 58.100 0.064 0.000 1.027 351 Y CB 1.663 40.140 38.460 0.028 0.000 1.306 351 Y HN 0.701 nan 8.280 nan 0.000 0.446 352 N N 4.129 122.303 118.700 -0.877 0.000 2.367 352 N HA 0.102 4.897 4.740 0.093 0.000 0.278 352 N C -0.032 174.883 175.510 -0.992 0.000 1.117 352 N CA -0.182 52.404 53.050 -0.773 0.000 0.867 352 N CB 2.278 40.574 38.487 -0.318 0.000 1.649 352 N HN 0.983 nan 8.380 nan 0.000 0.479 353 Q N 0.901 120.310 119.800 -0.652 0.000 2.224 353 Q HA -0.080 4.316 4.340 0.093 0.000 0.203 353 Q C -0.448 175.372 176.000 -0.300 0.000 0.970 353 Q CA 1.178 56.774 55.803 -0.346 0.000 0.865 353 Q CB 0.011 28.704 28.738 -0.075 0.000 0.922 353 Q HN 0.476 nan 8.270 nan 0.000 0.445 354 D N -0.181 120.051 120.400 -0.279 0.000 2.295 354 D HA 0.078 4.774 4.640 0.093 0.000 0.248 354 D C 0.188 176.322 176.300 -0.276 0.000 1.154 354 D CA -0.188 53.656 54.000 -0.261 0.000 0.857 354 D CB 0.766 41.461 40.800 -0.175 0.000 1.117 354 D HN 0.226 nan 8.370 nan 0.000 0.468 355 H N 2.144 120.997 119.070 -0.361 0.000 2.387 355 H HA -0.096 4.516 4.556 0.093 0.000 0.299 355 H C 1.255 176.122 175.328 -0.768 0.000 1.090 355 H CA 0.897 56.522 56.048 -0.705 0.000 1.332 355 H CB 0.515 29.890 29.762 -0.645 0.000 1.386 355 H HN 0.590 nan 8.280 nan 0.000 0.516 356 E N 0.563 120.630 120.200 -0.222 0.000 2.118 356 E HA -0.158 4.248 4.350 0.093 0.000 0.195 356 E C 2.275 178.816 176.600 -0.098 0.000 0.992 356 E CA 0.604 56.950 56.400 -0.090 0.000 0.804 356 E CB 0.117 29.800 29.700 -0.028 0.000 0.741 356 E HN 0.415 nan 8.360 nan 0.000 0.458 357 R N 0.380 120.798 120.500 -0.138 0.000 2.073 357 R HA -0.093 4.303 4.340 0.093 0.000 0.229 357 R C 2.525 178.749 176.300 -0.127 0.000 1.120 357 R CA 0.600 56.632 56.100 -0.112 0.000 0.967 357 R CB -0.700 29.527 30.300 -0.121 0.000 0.862 357 R HN 0.168 nan 8.270 nan 0.000 0.436 358 L N 0.716 121.807 121.223 -0.221 0.000 2.012 358 L HA -0.123 4.273 4.340 0.093 0.000 0.210 358 L C 2.086 178.918 176.870 -0.063 0.000 1.073 358 L CA 1.728 56.451 54.840 -0.195 0.000 0.748 358 L CB -0.656 41.219 42.059 -0.307 0.000 0.891 358 L HN 0.046 nan 8.230 nan 0.000 0.431 359 F N -0.353 119.564 119.950 -0.055 0.000 2.186 359 F HA -0.188 4.395 4.527 0.093 0.000 0.299 359 F C 2.593 178.318 175.800 -0.124 0.000 1.090 359 F CA 0.985 58.931 58.000 -0.090 0.000 1.307 359 F CB -0.295 38.680 39.000 -0.041 0.000 1.019 359 F HN 0.265 nan 8.300 nan 0.000 0.489 360 E N 1.163 121.406 120.200 0.071 0.000 2.077 360 E HA -0.207 4.199 4.350 0.093 0.000 0.193 360 E C 2.239 178.800 176.600 -0.065 0.000 0.989 360 E CA 0.949 57.346 56.400 -0.004 0.000 0.800 360 E CB -0.112 29.584 29.700 -0.008 0.000 0.746 360 E HN 0.432 nan 8.360 nan 0.000 0.452 361 L N 0.498 121.674 121.223 -0.079 0.000 2.017 361 L HA -0.209 4.187 4.340 0.093 0.000 0.208 361 L C 2.558 179.137 176.870 -0.485 0.000 1.073 361 L CA 1.025 55.789 54.840 -0.127 0.000 0.745 361 L CB -0.358 41.706 42.059 0.009 0.000 0.894 361 L HN 0.238 nan 8.230 nan 0.000 0.432 362 I N -0.411 119.821 120.570 -0.563 0.000 2.226 362 I HA -0.320 3.905 4.170 0.093 0.000 0.245 362 I C 2.395 178.206 176.117 -0.510 0.000 1.100 362 I CA 1.367 62.164 61.300 -0.838 0.000 1.374 362 I CB -0.172 37.615 38.000 -0.355 0.000 1.057 362 I HN 0.223 nan 8.210 nan 0.000 0.413 363 L N -0.605 120.446 121.223 -0.286 0.000 2.109 363 L HA -0.146 4.250 4.340 0.093 0.000 0.207 363 L C 2.252 179.044 176.870 -0.130 0.000 1.086 363 L CA 1.011 55.738 54.840 -0.188 0.000 0.760 363 L CB -0.164 41.822 42.059 -0.122 0.000 0.910 363 L HN 0.286 nan 8.230 nan 0.000 0.437 364 M N -1.993 117.536 119.600 -0.119 0.000 2.470 364 M HA 0.173 4.708 4.480 0.093 0.000 0.262 364 M C 0.548 176.845 176.300 -0.004 0.000 1.211 364 M CA 0.178 55.450 55.300 -0.047 0.000 1.125 364 M CB -0.335 32.245 32.600 -0.032 0.000 1.480 364 M HN -0.084 nan 8.290 nan 0.000 0.541 365 E N 2.560 122.762 120.200 0.002 0.000 2.331 365 E HA 0.151 4.557 4.350 0.093 0.000 0.272 365 E C -0.636 176.099 176.600 0.225 0.000 1.036 365 E CA 0.080 56.557 56.400 0.129 0.000 0.864 365 E CB 0.841 30.676 29.700 0.224 0.000 1.035 365 E HN 0.152 nan 8.360 nan 0.000 0.408 366 E N 3.987 124.272 120.200 0.141 0.000 2.289 366 E HA 0.178 4.583 4.350 0.093 0.000 0.278 366 E C -0.003 176.604 176.600 0.013 0.000 1.032 366 E CA -0.518 55.936 56.400 0.090 0.000 0.854 366 E CB 0.424 30.147 29.700 0.038 0.000 1.046 366 E HN 0.583 nan 8.360 nan 0.000 0.409 367 I N 1.385 121.901 120.570 -0.091 0.000 2.696 367 I HA 0.322 4.548 4.170 0.093 0.000 0.284 367 I C -0.181 175.634 176.117 -0.503 0.000 1.129 367 I CA -0.511 60.552 61.300 -0.396 0.000 1.410 367 I CB 0.772 38.434 38.000 -0.564 0.000 1.399 367 I HN 0.411 nan 8.210 nan 0.000 0.579 368 R N 4.032 124.237 120.500 -0.491 0.000 2.787 368 R HA 0.715 5.111 4.340 0.093 0.000 0.271 368 R C -1.549 174.461 176.300 -0.483 0.000 0.993 368 R CA -0.606 55.252 56.100 -0.404 0.000 0.993 368 R CB 1.943 32.150 30.300 -0.155 0.000 1.155 368 R HN 0.505 nan 8.270 nan 0.000 0.486 369 F N 0.621 120.593 119.950 0.036 0.000 2.551 369 F HA 0.414 4.997 4.527 0.095 0.000 0.316 369 F C -1.859 173.911 175.800 -0.051 0.000 1.089 369 F CA -2.813 55.172 58.000 -0.025 0.000 0.915 369 F CB 0.988 39.969 39.000 -0.030 0.000 1.186 369 F HN 0.272 nan 8.300 nan 0.000 0.456 370 P HA 0.212 nan 4.420 nan 0.000 0.266 370 P C 0.618 177.948 177.300 0.049 0.000 1.195 370 P CA -0.156 62.965 63.100 0.035 0.000 0.768 370 P CB 0.753 32.439 31.700 -0.023 0.000 0.838 371 R N 0.838 121.357 120.500 0.032 0.000 2.127 371 R HA -0.107 4.289 4.340 0.093 0.000 0.238 371 R C 1.712 178.016 176.300 0.006 0.000 1.134 371 R CA 1.931 58.047 56.100 0.027 0.000 0.975 371 R CB -0.820 29.491 30.300 0.018 0.000 0.865 371 R HN 0.652 nan 8.270 nan 0.000 0.447 372 T N -1.161 113.389 114.554 -0.006 0.000 3.085 372 T HA 0.042 4.447 4.350 0.093 0.000 0.263 372 T C 0.791 175.474 174.700 -0.029 0.000 1.127 372 T CA -0.095 61.995 62.100 -0.017 0.000 1.103 372 T CB -0.045 68.812 68.868 -0.019 0.000 0.921 372 T HN -0.083 nan 8.240 nan 0.000 0.510 373 L N 3.812 125.010 121.223 -0.042 0.000 2.483 373 L HA 0.254 4.650 4.340 0.093 0.000 0.276 373 L C 0.845 177.671 176.870 -0.074 0.000 1.213 373 L CA 0.011 54.806 54.840 -0.075 0.000 0.843 373 L CB 0.499 42.477 42.059 -0.134 0.000 1.107 373 L HN 0.460 nan 8.230 nan 0.000 0.487 374 S N 4.101 119.768 115.700 -0.055 0.000 2.568 374 S HA 0.177 4.702 4.470 0.093 0.000 0.282 374 S C -1.744 172.816 174.600 -0.067 0.000 1.338 374 S CA -0.752 57.428 58.200 -0.033 0.000 1.045 374 S CB 0.432 63.644 63.200 0.021 0.000 0.873 374 S HN 0.594 nan 8.310 nan 0.000 0.516 375 P HA -0.186 nan 4.420 nan 0.000 0.216 375 P C 1.504 178.780 177.300 -0.039 0.000 1.150 375 P CA 1.498 64.566 63.100 -0.053 0.000 0.843 375 P CB -0.026 31.659 31.700 -0.026 0.000 0.787 376 E N -0.435 119.778 120.200 0.022 0.000 2.216 376 E HA -0.034 4.372 4.350 0.093 0.000 0.192 376 E C 1.927 178.592 176.600 0.108 0.000 0.988 376 E CA 1.181 57.655 56.400 0.124 0.000 0.834 376 E CB -1.185 28.613 29.700 0.163 0.000 0.772 376 E HN 0.150 nan 8.360 nan 0.000 0.479 377 A N 2.378 125.201 122.820 0.005 0.000 1.873 377 A HA -0.160 4.216 4.320 0.093 0.000 0.215 377 A C 2.202 179.516 177.584 -0.450 0.000 1.186 377 A CA 1.635 53.491 52.037 -0.302 0.000 0.616 377 A CB -0.397 18.482 19.000 -0.202 0.000 0.823 377 A HN 0.162 nan 8.150 nan 0.000 0.442 378 K N -0.323 119.780 120.400 -0.494 0.000 2.103 378 K HA -0.138 4.238 4.320 0.093 0.000 0.207 378 K C 2.440 178.738 176.600 -0.504 0.000 1.048 378 K CA 1.478 57.234 56.287 -0.885 0.000 0.930 378 K CB -0.235 31.841 32.500 -0.708 0.000 0.716 378 K HN 0.460 nan 8.250 nan 0.000 0.444 379 S N 1.091 116.672 115.700 -0.199 0.000 2.355 379 S HA -0.115 4.411 4.470 0.093 0.000 0.222 379 S C 1.948 176.518 174.600 -0.050 0.000 1.031 379 S CA 0.823 59.027 58.200 0.007 0.000 0.993 379 S CB -0.194 63.112 63.200 0.177 0.000 0.859 379 S HN 0.238 nan 8.310 nan 0.000 0.453 380 L N 1.734 122.798 121.223 -0.264 0.000 1.989 380 L HA -0.002 4.394 4.340 0.093 0.000 0.211 380 L C 2.209 178.887 176.870 -0.320 0.000 1.071 380 L CA 1.817 56.287 54.840 -0.616 0.000 0.749 380 L CB -0.600 41.010 42.059 -0.748 0.000 0.890 380 L HN 0.395 nan 8.230 nan 0.000 0.431 381 L N -0.855 120.217 121.223 -0.252 0.000 2.093 381 L HA -0.163 4.233 4.340 0.093 0.000 0.208 381 L C 2.676 179.603 176.870 0.095 0.000 1.085 381 L CA 1.090 55.905 54.840 -0.040 0.000 0.755 381 L CB -1.003 41.131 42.059 0.127 0.000 0.904 381 L HN 0.387 nan 8.230 nan 0.000 0.435 382 A N 0.381 123.282 122.820 0.135 0.000 1.933 382 A HA -0.112 4.264 4.320 0.093 0.000 0.218 382 A C 2.384 180.038 177.584 0.116 0.000 1.175 382 A CA 1.768 53.928 52.037 0.204 0.000 0.628 382 A CB -1.067 18.055 19.000 0.203 0.000 0.814 382 A HN 0.447 nan 8.150 nan 0.000 0.444 383 G N -0.465 108.365 108.800 0.051 0.000 2.396 383 G HA2 -0.043 3.973 3.960 0.093 0.000 0.214 383 G HA3 -0.043 3.973 3.960 0.093 0.000 0.214 383 G C 1.526 176.464 174.900 0.062 0.000 1.166 383 G CA 0.827 45.959 45.100 0.053 0.000 0.793 383 G HN 0.410 nan 8.290 nan 0.000 0.533 384 L N -0.119 121.115 121.223 0.019 0.000 2.141 384 L HA 0.159 4.555 4.340 0.093 0.000 0.209 384 L C 1.920 178.825 176.870 0.059 0.000 1.094 384 L CA 0.503 55.382 54.840 0.066 0.000 0.763 384 L CB -0.117 41.961 42.059 0.031 0.000 0.908 384 L HN 0.139 nan 8.230 nan 0.000 0.437 385 L N -0.320 120.882 121.223 -0.034 0.000 2.848 385 L HA 0.125 4.521 4.340 0.093 0.000 0.240 385 L C 0.328 177.337 176.870 0.231 0.000 1.232 385 L CA -0.308 54.427 54.840 -0.174 0.000 1.031 385 L CB -0.118 41.722 42.059 -0.366 0.000 1.338 385 L HN -0.035 nan 8.230 nan 0.000 0.509 386 K N 1.017 121.582 120.400 0.276 0.000 2.416 386 K HA 0.011 4.387 4.320 0.093 0.000 0.283 386 K C 1.093 177.927 176.600 0.390 0.000 1.037 386 K CA 0.294 56.750 56.287 0.281 0.000 0.995 386 K CB 0.678 33.298 32.500 0.200 0.000 0.938 386 K HN 0.042 nan 8.250 nan 0.000 0.475 387 K N 1.376 121.958 120.400 0.303 0.000 2.148 387 K HA -0.104 4.271 4.320 0.093 0.000 0.204 387 K C 0.166 176.811 176.600 0.075 0.000 1.050 387 K CA 0.827 57.224 56.287 0.183 0.000 0.942 387 K CB 0.065 32.624 32.500 0.100 0.000 0.724 387 K HN 0.585 nan 8.250 nan 0.000 0.446 388 D N 1.296 121.754 120.400 0.096 0.000 2.336 388 D HA 0.024 4.720 4.640 0.093 0.000 0.249 388 D C -1.659 174.701 176.300 0.100 0.000 1.213 388 D CA -2.378 51.664 54.000 0.070 0.000 0.870 388 D CB 1.345 42.184 40.800 0.065 0.000 1.076 388 D HN -0.083 nan 8.370 nan 0.000 0.483 389 P HA -0.158 nan 4.420 nan 0.000 0.218 389 P C 0.894 178.264 177.300 0.116 0.000 1.148 389 P CA 1.049 64.222 63.100 0.123 0.000 0.822 389 P CB 0.414 32.174 31.700 0.100 0.000 0.784 390 K N -0.245 120.206 120.400 0.085 0.000 2.211 390 K HA -0.086 4.290 4.320 0.093 0.000 0.203 390 K C 2.128 178.771 176.600 0.072 0.000 1.050 390 K CA 1.092 57.422 56.287 0.072 0.000 0.945 390 K CB -0.108 32.423 32.500 0.053 0.000 0.732 390 K HN 0.317 nan 8.250 nan 0.000 0.451 391 Q N 0.173 120.021 119.800 0.081 0.000 2.356 391 Q HA 0.050 4.446 4.340 0.093 0.000 0.205 391 Q C 0.354 176.412 176.000 0.097 0.000 0.901 391 Q CA -0.173 55.678 55.803 0.080 0.000 0.938 391 Q CB 0.530 29.315 28.738 0.077 0.000 1.081 391 Q HN 0.127 nan 8.270 nan 0.000 0.517 392 R N 1.409 121.982 120.500 0.123 0.000 2.543 392 R HA 0.106 4.502 4.340 0.093 0.000 0.277 392 R C -0.494 175.861 176.300 0.091 0.000 1.074 392 R CA -0.374 55.815 56.100 0.149 0.000 1.076 392 R CB 0.395 30.834 30.300 0.231 0.000 0.993 392 R HN 0.017 nan 8.270 nan 0.000 0.459 393 L N 4.760 126.020 121.223 0.062 0.000 2.584 393 L HA 0.091 4.487 4.340 0.093 0.000 0.272 393 L C 1.131 177.892 176.870 -0.182 0.000 1.195 393 L CA 2.174 56.995 54.840 -0.032 0.000 0.920 393 L CB 0.758 42.798 42.059 -0.032 0.000 1.173 393 L HN 1.001 nan 8.230 nan 0.000 0.489 394 G N 2.787 111.389 108.800 -0.331 0.000 2.195 394 G HA2 -0.255 3.761 3.960 0.093 0.000 0.246 394 G HA3 -0.255 3.761 3.960 0.093 0.000 0.246 394 G C 0.825 175.582 174.900 -0.239 0.000 0.984 394 G CA 0.225 44.894 45.100 -0.719 0.000 0.633 394 G HN 1.198 nan 8.290 nan 0.000 0.525 395 G N 0.452 109.253 108.800 0.001 0.000 2.985 395 G HA2 0.526 4.542 3.960 0.093 0.000 0.209 395 G HA3 0.526 4.542 3.960 0.093 0.000 0.209 395 G C 0.893 175.847 174.900 0.091 0.000 1.165 395 G CA 1.118 46.302 45.100 0.140 0.000 0.776 395 G HN 1.145 nan 8.290 nan 0.000 0.541 396 G N 0.271 109.094 108.800 0.038 0.000 2.535 396 G HA2 0.479 4.495 3.960 0.093 0.000 0.303 396 G HA3 0.479 4.495 3.960 0.093 0.000 0.303 396 G C -0.794 174.130 174.900 0.041 0.000 1.237 396 G CA -0.825 44.294 45.100 0.033 0.000 0.986 396 G HN -0.059 nan 8.290 nan 0.000 0.494 397 P HA -0.104 nan 4.420 nan 0.000 0.222 397 P C 1.665 178.983 177.300 0.030 0.000 1.147 397 P CA 1.638 64.758 63.100 0.033 0.000 0.790 397 P CB 0.129 31.842 31.700 0.022 0.000 0.780 398 S N -2.149 113.556 115.700 0.009 0.000 2.558 398 S HA 0.001 4.527 4.470 0.093 0.000 0.217 398 S C 0.945 175.534 174.600 -0.018 0.000 0.975 398 S CA 0.509 58.704 58.200 -0.009 0.000 0.912 398 S CB -0.890 62.291 63.200 -0.032 0.000 0.776 398 S HN 0.108 nan 8.310 nan 0.000 0.526 399 D N 2.181 122.585 120.400 0.007 0.000 3.996 399 D HA -0.376 4.320 4.640 0.093 0.000 0.140 399 D C 1.367 177.548 176.300 -0.199 0.000 0.829 399 D CA 2.199 56.242 54.000 0.071 0.000 1.111 399 D CB -1.523 39.440 40.800 0.270 0.000 0.516 399 D HN 0.527 nan 8.370 nan 0.000 0.517 400 A N -0.665 122.099 122.820 -0.093 0.000 2.070 400 A HA -0.173 4.203 4.320 0.093 0.000 0.220 400 A C 1.902 179.229 177.584 -0.428 0.000 1.159 400 A CA 2.161 53.976 52.037 -0.371 0.000 0.656 400 A CB -0.399 18.578 19.000 -0.038 0.000 0.800 400 A HN 0.384 nan 8.150 nan 0.000 0.453 401 K N 0.288 120.524 120.400 -0.274 0.000 2.097 401 K HA -0.159 4.217 4.320 0.093 0.000 0.206 401 K C 1.674 178.138 176.600 -0.226 0.000 1.049 401 K CA 1.569 57.707 56.287 -0.247 0.000 0.933 401 K CB -0.413 32.004 32.500 -0.139 0.000 0.717 401 K HN 0.719 nan 8.250 nan 0.000 0.442 402 E N 0.566 120.636 120.200 -0.217 0.000 2.085 402 E HA -0.140 4.265 4.350 0.093 0.000 0.194 402 E C 2.065 178.585 176.600 -0.133 0.000 0.994 402 E CA 1.219 57.528 56.400 -0.152 0.000 0.801 402 E CB -0.051 29.554 29.700 -0.159 0.000 0.743 402 E HN 0.013 nan 8.360 nan 0.000 0.453 403 V N 1.030 120.763 119.914 -0.302 0.000 2.379 403 V HA -0.233 3.943 4.120 0.093 0.000 0.245 403 V C 2.264 178.317 176.094 -0.068 0.000 1.044 403 V CA 1.527 63.704 62.300 -0.205 0.000 1.036 403 V CB -0.398 31.137 31.823 -0.480 0.000 0.664 403 V HN 0.273 nan 8.190 nan 0.000 0.453 404 M N -0.267 119.097 119.600 -0.392 0.000 2.159 404 M HA -0.190 4.346 4.480 0.093 0.000 0.263 404 M C 1.963 178.305 176.300 0.071 0.000 1.063 404 M CA 1.770 56.718 55.300 -0.587 0.000 1.110 404 M CB -0.439 31.364 32.600 -1.327 0.000 1.374 404 M HN 0.341 nan 8.290 nan 0.000 0.411 405 E N -0.845 119.378 120.200 0.039 0.000 2.502 405 E HA -0.045 4.361 4.350 0.093 0.000 0.194 405 E C 0.513 177.237 176.600 0.207 0.000 1.062 405 E CA -0.150 56.331 56.400 0.134 0.000 0.867 405 E CB -0.034 29.690 29.700 0.041 0.000 0.888 405 E HN 0.370 nan 8.360 nan 0.000 0.510 406 H N 0.940 120.146 119.070 0.226 0.000 2.815 406 H HA 0.075 4.684 4.556 0.089 0.000 0.350 406 H C 1.166 176.644 175.328 0.251 0.000 1.080 406 H CA 0.579 56.764 56.048 0.228 0.000 1.433 406 H CB 0.833 30.753 29.762 0.264 0.000 1.432 406 H HN -0.029 nan 8.280 nan 0.000 0.592 407 R N 3.181 123.529 120.500 -0.254 0.000 2.193 407 R HA -0.160 4.236 4.340 0.093 0.000 0.229 407 R C 1.846 178.205 176.300 0.099 0.000 1.110 407 R CA 1.160 57.218 56.100 -0.069 0.000 0.988 407 R CB -0.224 29.967 30.300 -0.182 0.000 0.871 407 R HN 0.603 nan 8.270 nan 0.000 0.458 408 F N -0.229 119.810 119.950 0.148 0.000 2.202 408 F HA -0.128 4.456 4.527 0.095 0.000 0.301 408 F C 0.645 176.295 175.800 -0.250 0.000 1.082 408 F CA 1.361 59.300 58.000 -0.100 0.000 1.313 408 F CB 0.040 38.876 39.000 -0.274 0.000 1.024 408 F HN -0.048 nan 8.300 nan 0.000 0.495 409 F N -0.386 119.690 119.950 0.211 0.000 2.730 409 F HA 0.148 4.734 4.527 0.098 0.000 0.295 409 F C 1.477 177.292 175.800 0.025 0.000 1.143 409 F CA -0.448 57.602 58.000 0.084 0.000 1.367 409 F CB -0.114 39.137 39.000 0.419 0.000 0.970 409 F HN -0.044 nan 8.300 nan 0.000 0.514 410 L N 0.815 122.092 121.223 0.090 0.000 2.127 410 L HA -0.213 4.182 4.340 0.093 0.000 0.211 410 L C 2.410 179.276 176.870 -0.006 0.000 1.089 410 L CA 2.184 57.054 54.840 0.048 0.000 0.757 410 L CB -0.795 41.260 42.059 -0.007 0.000 0.899 410 L HN 0.203 nan 8.230 nan 0.000 0.434 411 S N -1.385 114.273 115.700 -0.071 0.000 2.562 411 S HA 0.132 4.658 4.470 0.093 0.000 0.221 411 S C 0.806 175.330 174.600 -0.127 0.000 0.975 411 S CA -0.291 57.850 58.200 -0.098 0.000 0.918 411 S CB -0.561 62.559 63.200 -0.133 0.000 0.772 411 S HN 0.202 nan 8.310 nan 0.000 0.531 412 I N 3.651 124.118 120.570 -0.172 0.000 2.365 412 I HA 0.315 4.541 4.170 0.093 0.000 0.291 412 I C 0.137 176.009 176.117 -0.408 0.000 1.004 412 I CA -0.684 60.380 61.300 -0.394 0.000 1.311 412 I CB 0.543 38.071 38.000 -0.786 0.000 1.401 412 I HN 0.278 nan 8.210 nan 0.000 0.491 413 N N 5.638 124.145 118.700 -0.322 0.000 2.439 413 N HA 0.076 4.872 4.740 0.093 0.000 0.249 413 N C 0.341 175.719 175.510 -0.220 0.000 1.003 413 N CA -0.317 52.624 53.050 -0.182 0.000 0.942 413 N CB 0.808 39.255 38.487 -0.066 0.000 1.115 413 N HN 0.487 nan 8.380 nan 0.000 0.505 414 W N 2.224 123.535 121.300 0.018 0.000 2.519 414 W HA 0.030 4.700 4.660 0.017 0.000 0.266 414 W C 2.047 178.583 176.519 0.028 0.000 1.253 414 W CA 0.091 57.444 57.345 0.014 0.000 1.274 414 W CB 0.354 29.815 29.460 0.002 0.000 1.114 414 W HN 0.595 nan 8.180 nan 0.000 0.596 415 Q N -0.195 119.722 119.800 0.194 0.000 2.187 415 Q HA -0.138 4.257 4.340 0.093 0.000 0.199 415 Q C 1.454 177.496 176.000 0.069 0.000 0.957 415 Q CA 1.118 56.994 55.803 0.121 0.000 0.857 415 Q CB -0.228 28.565 28.738 0.090 0.000 0.929 415 Q HN 0.189 nan 8.270 nan 0.000 0.453 416 D N 0.227 120.650 120.400 0.039 0.000 2.178 416 D HA -0.111 4.585 4.640 0.093 0.000 0.202 416 D C 1.938 178.264 176.300 0.043 0.000 0.974 416 D CA 0.751 54.764 54.000 0.021 0.000 0.841 416 D CB 0.029 40.825 40.800 -0.007 0.000 0.953 416 D HN 0.037 nan 8.370 nan 0.000 0.478 417 V N 0.697 120.637 119.914 0.044 0.000 2.237 417 V HA -0.189 3.987 4.120 0.093 0.000 0.245 417 V C 2.551 178.784 176.094 0.231 0.000 1.046 417 V CA 1.266 63.628 62.300 0.103 0.000 1.007 417 V CB -0.600 31.270 31.823 0.079 0.000 0.638 417 V HN 0.075 nan 8.190 nan 0.000 0.445 418 V N -0.390 119.628 119.914 0.173 0.000 2.594 418 V HA -0.249 3.927 4.120 0.093 0.000 0.253 418 V C 2.205 178.204 176.094 -0.160 0.000 1.069 418 V CA 1.967 64.260 62.300 -0.012 0.000 1.082 418 V CB -0.347 31.477 31.823 0.001 0.000 0.680 418 V HN 0.667 nan 8.190 nan 0.000 0.469 419 Q N -0.704 119.063 119.800 -0.056 0.000 2.444 419 Q HA 0.078 4.473 4.340 0.093 0.000 0.206 419 Q C 0.557 176.518 176.000 -0.064 0.000 0.948 419 Q CA -0.001 55.755 55.803 -0.078 0.000 0.946 419 Q CB 0.134 28.852 28.738 -0.033 0.000 1.027 419 Q HN 0.596 nan 8.270 nan 0.000 0.513 420 K N -0.387 120.003 120.400 -0.016 0.000 3.160 420 K HA -0.246 4.129 4.320 0.093 0.000 0.280 420 K C 0.298 176.959 176.600 0.102 0.000 1.154 420 K CA 0.735 57.030 56.287 0.013 0.000 0.822 420 K CB -0.862 31.505 32.500 -0.222 0.000 1.239 420 K HN 0.190 nan 8.250 nan 0.000 0.489 421 K N 0.389 120.848 120.400 0.098 0.000 2.400 421 K HA 0.129 4.505 4.320 0.093 0.000 0.194 421 K C 0.621 177.296 176.600 0.125 0.000 1.033 421 K CA 0.215 56.555 56.287 0.088 0.000 1.021 421 K CB 0.234 32.759 32.500 0.042 0.000 0.808 421 K HN 0.188 nan 8.250 nan 0.000 0.505 422 L N 2.281 123.622 121.223 0.195 0.000 2.367 422 L HA 0.105 4.500 4.340 0.093 0.000 0.275 422 L C -0.119 176.935 176.870 0.306 0.000 1.129 422 L CA -0.702 54.280 54.840 0.237 0.000 0.839 422 L CB 0.433 42.658 42.059 0.276 0.000 1.133 422 L HN 0.050 nan 8.230 nan 0.000 0.453 423 L N 7.324 128.592 121.223 0.076 0.000 2.319 423 L HA 0.355 4.751 4.340 0.093 0.000 0.280 423 L C -2.174 174.385 176.870 -0.519 0.000 1.099 423 L CA -1.285 53.484 54.840 -0.118 0.000 0.828 423 L CB 0.527 42.502 42.059 -0.139 0.000 1.150 423 L HN 0.290 nan 8.230 nan 0.000 0.442 424 P HA 0.170 nan 4.420 nan 0.000 0.267 424 P C -2.147 174.663 177.300 -0.817 0.000 1.209 424 P CA -0.944 61.407 63.100 -1.249 0.000 0.763 424 P CB 0.238 31.490 31.700 -0.746 0.000 0.816 425 P HA -0.108 nan 4.420 nan 0.000 0.216 425 P C -0.046 177.085 177.300 -0.283 0.000 1.150 425 P CA 1.190 63.998 63.100 -0.488 0.000 0.837 425 P CB 0.060 31.463 31.700 -0.495 0.000 0.786 426 F N 0.112 119.794 119.950 -0.446 0.000 2.467 426 F HA 0.478 5.060 4.527 0.091 0.000 0.336 426 F C -0.149 175.485 175.800 -0.277 0.000 1.123 426 F CA -1.472 56.342 58.000 -0.309 0.000 0.964 426 F CB 1.279 40.095 39.000 -0.306 0.000 1.136 426 F HN -0.443 nan 8.300 nan 0.000 0.447 427 K N 8.181 128.030 120.400 -0.918 0.000 2.339 427 K HA 0.488 4.864 4.320 0.093 0.000 0.264 427 K C -2.718 173.248 176.600 -1.056 0.000 0.986 427 K CA -2.220 53.606 56.287 -0.768 0.000 0.866 427 K CB 1.300 33.557 32.500 -0.405 0.000 1.103 427 K HN 0.308 nan 8.250 nan 0.000 0.441 428 P HA -0.072 nan 4.420 nan 0.000 0.260 428 P C -0.664 176.597 177.300 -0.066 0.000 1.185 428 P CA 0.186 63.018 63.100 -0.446 0.000 0.763 428 P CB 0.545 32.148 31.700 -0.162 0.000 0.776 429 Q N 2.033 121.942 119.800 0.183 0.000 2.297 429 Q HA 0.103 4.499 4.340 0.093 0.000 0.265 429 Q C 0.367 176.463 176.000 0.160 0.000 0.904 429 Q CA -0.231 55.654 55.803 0.138 0.000 0.969 429 Q CB -0.406 28.420 28.738 0.146 0.000 1.115 429 Q HN 0.363 nan 8.270 nan 0.000 0.433 430 V N -1.081 118.955 119.914 0.203 0.000 2.843 430 V HA 0.231 4.407 4.120 0.093 0.000 0.305 430 V C 1.116 177.246 176.094 0.061 0.000 1.065 430 V CA 0.307 62.680 62.300 0.122 0.000 1.116 430 V CB 0.965 32.888 31.823 0.167 0.000 0.968 430 V HN 0.370 nan 8.190 nan 0.000 0.487 431 T N -0.965 113.608 114.554 0.032 0.000 3.091 431 T HA 0.473 4.879 4.350 0.093 0.000 0.277 431 T C 0.393 175.097 174.700 0.006 0.000 0.996 431 T CA 0.343 62.453 62.100 0.017 0.000 0.897 431 T CB -0.478 68.396 68.868 0.010 0.000 1.109 431 T HN 1.661 nan 8.240 nan 0.000 0.534 432 S N -0.375 115.326 115.700 0.002 0.000 2.636 432 S HA 0.497 5.023 4.470 0.093 0.000 0.268 432 S C -0.335 174.235 174.600 -0.049 0.000 1.159 432 S CA -0.728 57.455 58.200 -0.029 0.000 0.815 432 S CB 1.319 64.488 63.200 -0.051 0.000 1.130 432 S HN -0.068 nan 8.310 nan 0.000 0.471 433 E N 0.068 120.181 120.200 -0.146 0.000 2.358 433 E HA 0.120 4.526 4.350 0.093 0.000 0.195 433 E C 1.254 177.595 176.600 -0.431 0.000 1.010 433 E CA 0.779 57.027 56.400 -0.254 0.000 0.856 433 E CB 0.166 29.628 29.700 -0.397 0.000 0.795 433 E HN 0.484 nan 8.360 nan 0.000 0.504 434 V N 0.522 120.195 119.914 -0.402 0.000 3.483 434 V HA 0.043 4.219 4.120 0.093 0.000 0.301 434 V C -0.247 175.768 176.094 -0.132 0.000 1.389 434 V CA -0.091 61.994 62.300 -0.358 0.000 1.101 434 V CB 0.240 31.872 31.823 -0.318 0.000 0.971 434 V HN 0.048 nan 8.190 nan 0.000 0.434 435 D N 1.379 121.761 120.400 -0.029 0.000 2.358 435 D HA 0.084 4.779 4.640 0.093 0.000 0.258 435 D C 0.886 177.267 176.300 0.135 0.000 1.223 435 D CA 0.573 54.592 54.000 0.032 0.000 0.886 435 D CB 1.447 42.268 40.800 0.035 0.000 1.120 435 D HN 0.459 nan 8.370 nan 0.000 0.482 436 T N 0.720 115.333 114.554 0.098 0.000 3.308 436 T HA 0.150 4.556 4.350 0.093 0.000 0.270 436 T C 1.324 176.124 174.700 0.167 0.000 0.992 436 T CA -0.676 61.549 62.100 0.208 0.000 0.931 436 T CB -0.169 68.732 68.868 0.054 0.000 1.142 436 T HN 0.488 nan 8.240 nan 0.000 0.525 437 R N -0.039 120.440 120.500 -0.034 0.000 2.237 437 R HA 0.019 4.415 4.340 0.093 0.000 0.219 437 R C 0.443 176.486 176.300 -0.429 0.000 1.080 437 R CA 0.751 56.712 56.100 -0.231 0.000 0.995 437 R CB -0.722 29.339 30.300 -0.399 0.000 0.875 437 R HN 0.525 nan 8.270 nan 0.000 0.462 438 Y N 0.069 120.256 120.300 -0.189 0.000 2.625 438 Y HA 0.330 4.937 4.550 0.095 0.000 0.285 438 Y C -0.416 174.660 175.900 -1.373 0.000 1.168 438 Y CA -0.921 56.611 58.100 -0.946 0.000 1.250 438 Y CB 0.304 38.458 38.460 -0.510 0.000 1.130 438 Y HN -0.109 nan 8.280 nan 0.000 0.526 439 F N -0.168 119.492 119.950 -0.484 0.000 2.546 439 F HA 0.241 4.824 4.527 0.093 0.000 0.320 439 F C 0.124 175.985 175.800 0.101 0.000 1.076 439 F CA -1.675 56.249 58.000 -0.127 0.000 0.928 439 F CB 0.987 40.027 39.000 0.068 0.000 1.189 439 F HN -0.148 nan 8.300 nan 0.000 0.465 440 D N 2.009 122.716 120.400 0.511 0.000 2.425 440 D HA -0.024 4.672 4.640 0.093 0.000 0.247 440 D C 0.529 177.012 176.300 0.305 0.000 1.147 440 D CA 0.258 54.532 54.000 0.456 0.000 0.879 440 D CB 1.099 42.136 40.800 0.394 0.000 1.179 440 D HN 0.535 nan 8.370 nan 0.000 0.456 441 D N 2.643 123.165 120.400 0.203 0.000 2.158 441 D HA -0.219 4.477 4.640 0.093 0.000 0.197 441 D C 1.576 177.908 176.300 0.054 0.000 0.995 441 D CA 0.866 54.940 54.000 0.124 0.000 0.846 441 D CB -0.008 40.843 40.800 0.086 0.000 0.941 441 D HN 0.673 nan 8.370 nan 0.000 0.456 442 E N -0.600 119.568 120.200 -0.053 0.000 2.136 442 E HA -0.234 4.172 4.350 0.093 0.000 0.202 442 E C 1.795 178.261 176.600 -0.222 0.000 1.019 442 E CA 1.171 57.437 56.400 -0.222 0.000 0.819 442 E CB -0.144 29.281 29.700 -0.457 0.000 0.739 442 E HN 0.369 nan 8.360 nan 0.000 0.458 443 F N -0.196 119.827 119.950 0.122 0.000 2.188 443 F HA -0.044 4.539 4.527 0.093 0.000 0.289 443 F C 2.905 178.755 175.800 0.083 0.000 1.082 443 F CA 1.093 59.158 58.000 0.109 0.000 1.282 443 F CB -0.466 38.624 39.000 0.150 0.000 1.060 443 F HN 0.065 nan 8.300 nan 0.000 0.493 444 T N -1.598 113.125 114.554 0.282 0.000 3.035 444 T HA 0.015 4.421 4.350 0.093 0.000 0.268 444 T C 1.862 176.627 174.700 0.108 0.000 1.109 444 T CA 0.788 62.986 62.100 0.164 0.000 1.119 444 T CB -0.434 68.519 68.868 0.143 0.000 0.900 444 T HN 0.198 nan 8.240 nan 0.000 0.503 445 A N 1.066 123.945 122.820 0.098 0.000 2.066 445 A HA 0.130 4.506 4.320 0.093 0.000 0.218 445 A C 1.411 179.031 177.584 0.061 0.000 1.157 445 A CA 0.129 52.205 52.037 0.065 0.000 0.670 445 A CB -0.407 18.622 19.000 0.048 0.000 0.804 445 A HN 0.668 nan 8.150 nan 0.000 0.453 446 Q N 1.129 120.976 119.800 0.079 0.000 2.373 446 Q HA 0.338 4.734 4.340 0.093 0.000 0.255 446 Q C 0.244 176.281 176.000 0.062 0.000 0.980 446 Q CA 0.035 55.880 55.803 0.070 0.000 0.882 446 Q CB 0.737 29.531 28.738 0.094 0.000 1.249 446 Q HN 0.554 nan 8.270 nan 0.000 0.438 447 S N 1.399 117.127 115.700 0.047 0.000 2.601 447 S HA 0.419 4.945 4.470 0.093 0.000 0.271 447 S C 0.251 174.873 174.600 0.037 0.000 1.305 447 S CA -0.963 57.261 58.200 0.040 0.000 1.022 447 S CB 0.316 63.534 63.200 0.030 0.000 0.940 447 S HN 0.553 nan 8.310 nan 0.000 0.525 448 I N 0.804 121.396 120.570 0.037 0.000 2.471 448 I HA 0.529 4.754 4.170 0.093 0.000 0.286 448 I C -0.019 176.095 176.117 -0.005 0.000 1.079 448 I CA -0.403 60.909 61.300 0.021 0.000 1.398 448 I CB 0.303 38.327 38.000 0.040 0.000 1.403 448 I HN 0.766 nan 8.210 nan 0.000 0.530 449 T N 4.100 118.641 114.554 -0.023 0.000 2.921 449 T HA 0.626 5.032 4.350 0.093 0.000 0.297 449 T C -0.245 174.424 174.700 -0.052 0.000 1.013 449 T CA -0.710 61.372 62.100 -0.029 0.000 0.990 449 T CB 1.611 70.471 68.868 -0.013 0.000 1.023 449 T HN 0.552 nan 8.240 nan 0.000 0.447 453 P HA 0.448 nan 4.420 nan 0.000 0.293 453 P C -0.398 176.916 177.300 0.023 0.000 1.304 453 P CA -0.189 62.931 63.100 0.033 0.000 0.767 453 P CB 0.599 32.342 31.700 0.071 0.000 1.247 467 R N 0.639 121.173 120.500 0.056 0.000 2.202 467 R HA 0.368 4.764 4.340 0.093 0.000 0.334 467 R C 0.262 176.629 176.300 0.111 0.000 1.036 467 R CA 0.424 56.575 56.100 0.086 0.000 0.878 467 R CB 0.665 31.007 30.300 0.069 0.000 1.067 467 R HN 0.493 nan 8.270 nan 0.000 0.457 468 T N 3.109 117.754 114.554 0.152 0.000 3.269 468 T HA 0.102 4.508 4.350 0.093 0.000 0.269 468 T C -0.642 174.217 174.700 0.266 0.000 0.993 468 T CA -0.423 61.783 62.100 0.178 0.000 0.909 468 T CB -0.622 68.342 68.868 0.161 0.000 1.115 468 T HN 0.625 nan 8.240 nan 0.000 0.543 469 H N 0.547 119.704 119.070 0.145 0.000 2.722 469 H HA 0.406 5.018 4.556 0.093 0.000 0.328 469 H C -0.878 174.577 175.328 0.212 0.000 1.067 469 H CA -0.019 56.135 56.048 0.177 0.000 1.447 469 H CB 0.094 29.921 29.762 0.109 0.000 1.469 469 H HN 0.264 nan 8.280 nan 0.000 0.544 470 F N 7.186 126.818 119.950 -0.530 0.000 2.420 470 F HA 0.304 4.886 4.527 0.092 0.000 0.342 470 F C -1.701 173.804 175.800 -0.492 0.000 1.113 470 F CA -2.211 55.561 58.000 -0.380 0.000 1.059 470 F CB 1.486 40.278 39.000 -0.347 0.000 1.128 470 F HN 0.580 nan 8.300 nan 0.000 0.475 471 P HA 0.011 nan 4.420 nan 0.000 0.274 471 P C -0.739 176.713 177.300 0.252 0.000 1.246 471 P CA 0.046 63.224 63.100 0.131 0.000 0.795 471 P CB 0.943 32.725 31.700 0.136 0.000 1.006 472 Q N -1.835 118.075 119.800 0.183 0.000 2.424 472 Q HA -0.189 4.207 4.340 0.093 0.000 0.234 472 Q C -0.605 175.320 176.000 -0.125 0.000 0.748 472 Q CA 1.246 57.082 55.803 0.055 0.000 1.286 472 Q CB -2.664 26.078 28.738 0.006 0.000 1.494 472 Q HN 0.548 nan 8.270 nan 0.000 0.683 473 F N 0.281 120.253 119.950 0.036 0.000 2.739 473 F HA 0.313 4.896 4.527 0.094 0.000 0.345 473 F C 0.211 176.072 175.800 0.101 0.000 1.373 473 F CA -0.470 57.535 58.000 0.008 0.000 1.160 473 F CB 0.873 39.806 39.000 -0.111 0.000 1.137 473 F HN -0.201 nan 8.300 nan 0.000 0.524 474 D N -0.374 120.160 120.400 0.223 0.000 2.865 474 D HA 0.044 4.739 4.640 0.093 0.000 0.347 474 D C -0.877 175.544 176.300 0.202 0.000 1.498 474 D CA -0.062 54.068 54.000 0.217 0.000 0.787 474 D CB 0.170 41.093 40.800 0.206 0.000 1.190 474 D HN 0.165 nan 8.370 nan 0.000 0.445 475 Y N 0.853 121.197 120.300 0.072 0.000 2.310 475 Y HA 0.606 5.212 4.550 0.092 0.000 0.326 475 Y C -0.496 175.500 175.900 0.161 0.000 1.151 475 Y CA -0.369 57.769 58.100 0.064 0.000 1.195 475 Y CB 1.063 39.511 38.460 -0.019 0.000 1.210 475 Y HN -0.192 nan 8.280 nan 0.000 0.483 476 S N 3.889 119.140 115.700 -0.748 0.000 2.547 476 S HA 0.565 5.091 4.470 0.093 0.000 0.281 476 S C 0.337 174.341 174.600 -0.994 0.000 1.118 476 S CA -0.325 57.531 58.200 -0.573 0.000 0.947 476 S CB 1.724 64.892 63.200 -0.054 0.000 1.053 476 S HN 0.920 nan 8.310 nan 0.000 0.482 477 A N 1.930 124.319 122.820 -0.717 0.000 2.015 477 A HA -0.020 4.356 4.320 0.093 0.000 0.219 477 A C 1.878 179.352 177.584 -0.183 0.000 1.163 477 A CA 1.573 53.403 52.037 -0.345 0.000 0.646 477 A CB -0.579 18.330 19.000 -0.153 0.000 0.806 477 A HN 0.660 nan 8.150 nan 0.000 0.448 478 S N -0.435 115.166 115.700 -0.165 0.000 2.453 478 S HA 0.030 4.556 4.470 0.093 0.000 0.231 478 S C 1.540 176.102 174.600 -0.062 0.000 1.005 478 S CA 1.217 59.372 58.200 -0.075 0.000 0.949 478 S CB -0.271 62.910 63.200 -0.031 0.000 0.774 478 S HN 0.615 nan 8.310 nan 0.000 0.510 479 I N -0.510 119.998 120.570 -0.103 0.000 3.339 479 I HA 0.187 4.413 4.170 0.093 0.000 0.285 479 I C 0.771 176.874 176.117 -0.022 0.000 1.201 479 I CA 0.388 61.653 61.300 -0.059 0.000 1.434 479 I CB 0.291 38.254 38.000 -0.061 0.000 1.152 479 I HN 0.031 nan 8.210 nan 0.000 0.443 480 R N 0.000 120.488 120.500 -0.020 0.000 2.786 480 R HA 0.000 4.396 4.340 0.093 0.000 0.208 480 R CA 0.000 56.154 56.100 0.090 0.000 0.921 480 R CB 0.000 30.412 30.300 0.186 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535