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 3e8d_1_B 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 QSIXXXXXXX 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 0.000 176.500 176.600 -0.167 0.000 0.988 146 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 146 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 147 V N 2.622 122.379 119.914 -0.262 0.000 2.567 147 V HA 0.533 4.654 4.120 0.003 0.000 0.289 147 V C 0.429 176.180 176.094 -0.573 0.000 1.049 147 V CA -0.169 61.813 62.300 -0.529 0.000 0.969 147 V CB 1.233 32.539 31.823 -0.861 0.000 0.995 147 V HN 0.972 nan 8.190 nan 0.000 0.471 148 T N 1.000 115.247 114.554 -0.513 0.000 2.831 148 T HA 0.508 4.860 4.350 0.003 0.000 0.287 148 T C 0.572 175.272 174.700 0.000 0.000 1.070 148 T CA -0.746 61.242 62.100 -0.187 0.000 1.010 148 T CB 1.606 70.447 68.868 -0.044 0.000 1.264 148 T HN 0.307 nan 8.240 nan 0.000 0.532 149 M N 1.876 121.641 119.600 0.275 0.000 2.077 149 M HA 0.031 4.513 4.480 0.003 0.000 0.261 149 M C 1.611 178.188 176.300 0.463 0.000 1.070 149 M CA 1.802 57.374 55.300 0.453 0.000 1.125 149 M CB -0.679 32.105 32.600 0.307 0.000 1.339 149 M HN 0.815 nan 8.290 nan 0.000 0.409 150 N N -0.887 117.964 118.700 0.252 0.000 2.413 150 N HA -0.067 4.675 4.740 0.003 0.000 0.207 150 N C -0.083 175.465 175.510 0.063 0.000 1.206 150 N CA 0.465 53.638 53.050 0.205 0.000 0.832 150 N CB -0.842 37.717 38.487 0.120 0.000 1.037 150 N HN 0.390 nan 8.380 nan 0.000 0.467 151 D N -0.407 119.972 120.400 -0.035 0.000 2.349 151 D HA 0.062 4.704 4.640 0.003 0.000 0.215 151 D C -0.488 175.458 176.300 -0.591 0.000 1.016 151 D CA 0.454 54.224 54.000 -0.382 0.000 0.870 151 D CB 0.163 40.564 40.800 -0.665 0.000 0.917 151 D HN 0.271 nan 8.370 nan 0.000 0.524 152 F N 0.895 120.813 119.950 -0.054 0.000 2.546 152 F HA 0.270 4.798 4.527 0.002 0.000 0.320 152 F C 0.514 176.194 175.800 -0.200 0.000 1.076 152 F CA -1.213 56.675 58.000 -0.187 0.000 0.928 152 F CB 1.552 40.323 39.000 -0.382 0.000 1.189 152 F HN -0.380 nan 8.300 nan 0.000 0.465 153 D N 1.041 121.431 120.400 -0.017 0.000 2.210 153 D HA 0.171 4.813 4.640 0.003 0.000 0.249 153 D C -1.126 175.099 176.300 -0.125 0.000 1.062 153 D CA 0.015 54.031 54.000 0.027 0.000 0.891 153 D CB 1.307 42.133 40.800 0.042 0.000 1.186 153 D HN 0.341 nan 8.370 nan 0.000 0.432 154 Y N 1.314 121.678 120.300 0.108 0.000 2.356 154 Y HA 0.223 4.776 4.550 0.005 0.000 0.334 154 Y C 1.075 177.007 175.900 0.053 0.000 0.958 154 Y CA -0.495 57.652 58.100 0.078 0.000 1.196 154 Y CB 1.186 39.685 38.460 0.066 0.000 1.137 154 Y HN 0.197 nan 8.280 nan 0.000 0.485 155 L N 1.697 122.992 121.223 0.120 0.000 2.347 155 L HA 0.337 4.678 4.340 0.003 0.000 0.196 155 L C 0.196 177.089 176.870 0.039 0.000 1.072 155 L CA 0.505 55.387 54.840 0.070 0.000 0.817 155 L CB 0.281 42.364 42.059 0.041 0.000 1.029 155 L HN 0.331 nan 8.230 nan 0.000 0.478 156 K N 0.490 120.892 120.400 0.003 0.000 2.527 156 K HA 0.388 4.709 4.320 0.003 0.000 0.260 156 K C -1.678 174.911 176.600 -0.019 0.000 0.937 156 K CA -0.845 55.434 56.287 -0.013 0.000 0.826 156 K CB 3.123 35.586 32.500 -0.062 0.000 1.359 156 K HN -0.193 nan 8.250 nan 0.000 0.434 157 L N 3.785 125.021 121.223 0.022 0.000 2.361 157 L HA 0.180 4.521 4.340 0.003 0.000 0.278 157 L C 0.318 177.186 176.870 -0.003 0.000 1.113 157 L CA 0.435 55.295 54.840 0.034 0.000 0.849 157 L CB 0.228 42.349 42.059 0.103 0.000 1.155 157 L HN 0.725 nan 8.230 nan 0.000 0.452 158 L N 4.459 125.618 121.223 -0.106 0.000 2.357 158 L HA 0.426 4.767 4.340 0.003 0.000 0.211 158 L C 0.947 177.684 176.870 -0.221 0.000 1.075 158 L CA 0.420 55.129 54.840 -0.219 0.000 0.830 158 L CB -0.106 41.721 42.059 -0.386 0.000 0.996 158 L HN 0.793 nan 8.230 nan 0.000 0.467 159 G N 0.019 108.615 108.800 -0.339 0.000 2.703 159 G HA2 0.472 4.434 3.960 0.003 0.000 0.294 159 G HA3 0.472 4.434 3.960 0.003 0.000 0.294 159 G C -1.916 172.737 174.900 -0.412 0.000 1.451 159 G CA -0.408 44.219 45.100 -0.788 0.000 0.869 159 G HN -0.156 nan 8.290 nan 0.000 0.516 160 K N 0.422 120.589 120.400 -0.389 0.000 2.513 160 K HA 0.742 5.064 4.320 0.003 0.000 0.251 160 K C -0.171 176.481 176.600 0.087 0.000 0.939 160 K CA -0.430 55.865 56.287 0.014 0.000 0.793 160 K CB 2.050 34.674 32.500 0.206 0.000 1.241 160 K HN 1.018 nan 8.250 nan 0.000 0.431 161 G N 0.015 108.848 108.800 0.055 0.000 2.975 161 G HA2 0.252 4.213 3.960 0.003 0.000 0.291 161 G HA3 0.252 4.213 3.960 0.003 0.000 0.291 161 G C 0.487 175.419 174.900 0.053 0.000 1.334 161 G CA -0.184 44.955 45.100 0.065 0.000 0.843 161 G HN 0.572 nan 8.290 nan 0.000 0.548 162 T N -3.312 111.269 114.554 0.045 0.000 2.904 162 T HA 0.033 4.384 4.350 0.003 0.000 0.267 162 T C 2.315 177.031 174.700 0.026 0.000 1.059 162 T CA 2.336 64.458 62.100 0.037 0.000 1.137 162 T CB -0.676 68.214 68.868 0.036 0.000 0.879 162 T HN 0.940 nan 8.240 nan 0.000 0.467 163 F N 1.798 121.761 119.950 0.020 0.000 2.206 163 F HA 0.536 5.064 4.527 0.003 0.000 0.298 163 F C 1.791 177.599 175.800 0.014 0.000 1.090 163 F CA 0.488 58.498 58.000 0.017 0.000 1.323 163 F CB -0.957 38.051 39.000 0.014 0.000 1.028 163 F HN 0.784 nan 8.300 nan 0.000 0.492 164 G N -1.138 107.670 108.800 0.015 0.000 2.539 164 G HA2 0.465 4.426 3.960 0.003 0.000 0.138 164 G HA3 0.465 4.426 3.960 0.003 0.000 0.138 164 G C -1.067 173.841 174.900 0.013 0.000 1.148 164 G CA -0.053 45.054 45.100 0.011 0.000 1.057 164 G HN 0.887 nan 8.290 nan 0.000 0.511 165 K N -1.214 119.193 120.400 0.011 0.000 2.556 165 K HA 0.745 5.066 4.320 0.003 0.000 0.274 165 K C -1.802 174.802 176.600 0.006 0.000 0.966 165 K CA -0.885 55.404 56.287 0.003 0.000 0.865 165 K CB 2.394 34.905 32.500 0.019 0.000 1.444 165 K HN 0.520 nan 8.250 nan 0.000 0.433 166 V N 2.465 122.367 119.914 -0.019 0.000 2.555 166 V HA 0.558 4.680 4.120 0.003 0.000 0.302 166 V C -0.557 175.530 176.094 -0.011 0.000 1.038 166 V CA -0.727 61.571 62.300 -0.002 0.000 0.887 166 V CB 1.429 33.246 31.823 -0.010 0.000 0.991 166 V HN 0.681 nan 8.190 nan 0.000 0.434 167 I N 4.264 124.843 120.570 0.015 0.000 2.619 167 I HA 0.357 4.528 4.170 0.003 0.000 0.292 167 I C -0.902 175.191 176.117 -0.041 0.000 1.100 167 I CA -0.926 60.382 61.300 0.012 0.000 1.043 167 I CB 2.246 40.323 38.000 0.129 0.000 1.239 167 I HN 0.436 nan 8.210 nan 0.000 0.420 168 L N 8.370 129.517 121.223 -0.128 0.000 2.418 168 L HA 0.396 4.737 4.340 0.003 0.000 0.274 168 L C -0.296 176.515 176.870 -0.098 0.000 1.135 168 L CA 0.309 55.015 54.840 -0.223 0.000 0.870 168 L CB 0.654 42.468 42.059 -0.410 0.000 1.154 168 L HN 0.410 nan 8.230 nan 0.000 0.462 169 V N 3.168 123.048 119.914 -0.056 0.000 2.914 169 V HA 0.698 4.819 4.120 0.003 0.000 0.314 169 V C -0.472 175.677 176.094 0.092 0.000 1.084 169 V CA -1.087 61.182 62.300 -0.051 0.000 0.963 169 V CB 1.787 33.473 31.823 -0.229 0.000 1.025 169 V HN 0.875 nan 8.190 nan 0.000 0.432 170 R N 1.708 122.231 120.500 0.039 0.000 2.338 170 R HA 0.451 4.792 4.340 0.003 0.000 0.317 170 R C -0.186 176.137 176.300 0.039 0.000 0.968 170 R CA -0.408 55.625 56.100 -0.112 0.000 0.849 170 R CB 1.488 31.614 30.300 -0.290 0.000 1.128 170 R HN 1.018 nan 8.270 nan 0.000 0.448 171 E N 3.838 124.096 120.200 0.098 0.000 2.220 171 E HA -0.007 4.345 4.350 0.003 0.000 0.272 171 E C 0.078 176.591 176.600 -0.145 0.000 1.099 171 E CA -0.006 56.386 56.400 -0.013 0.000 0.907 171 E CB 0.837 30.643 29.700 0.176 0.000 1.022 171 E HN 0.572 nan 8.360 nan 0.000 0.428 172 K N 3.189 123.458 120.400 -0.218 0.000 2.063 172 K HA -0.219 4.102 4.320 0.003 0.000 0.208 172 K C 1.797 178.316 176.600 -0.134 0.000 1.048 172 K CA 1.489 57.682 56.287 -0.157 0.000 0.928 172 K CB -0.082 32.326 32.500 -0.153 0.000 0.713 172 K HN 0.575 nan 8.250 nan 0.000 0.442 173 A N 0.841 123.566 122.820 -0.157 0.000 2.015 173 A HA -0.126 4.195 4.320 0.003 0.000 0.219 173 A C 2.098 179.643 177.584 -0.066 0.000 1.163 173 A CA 2.021 53.992 52.037 -0.111 0.000 0.646 173 A CB -0.470 18.453 19.000 -0.128 0.000 0.806 173 A HN 0.491 nan 8.150 nan 0.000 0.448 174 T N -6.406 108.117 114.554 -0.051 0.000 2.959 174 T HA 0.424 4.776 4.350 0.003 0.000 0.254 174 T C 1.414 176.079 174.700 -0.058 0.000 1.003 174 T CA 1.080 63.165 62.100 -0.025 0.000 0.950 174 T CB 0.285 69.172 68.868 0.031 0.000 1.090 174 T HN 1.661 nan 8.240 nan 0.000 0.503 175 G N 1.998 110.733 108.800 -0.108 0.000 2.168 175 G HA2 -0.269 3.693 3.960 0.003 0.000 0.263 175 G HA3 -0.269 3.693 3.960 0.003 0.000 0.263 175 G C 0.135 174.835 174.900 -0.333 0.000 0.977 175 G CA 0.131 45.118 45.100 -0.190 0.000 0.659 175 G HN 0.701 nan 8.290 nan 0.000 0.533 176 R N -1.000 119.352 120.500 -0.245 0.000 2.500 176 R HA 0.586 4.927 4.340 0.003 0.000 0.277 176 R C -0.491 175.522 176.300 -0.478 0.000 1.026 176 R CA -0.550 55.369 56.100 -0.302 0.000 1.058 176 R CB 0.608 30.805 30.300 -0.172 0.000 1.078 176 R HN 0.237 nan 8.270 nan 0.000 0.509 177 Y N 0.954 121.084 120.300 -0.282 0.000 2.342 177 Y HA 0.358 4.909 4.550 0.002 0.000 0.334 177 Y C -0.405 175.245 175.900 -0.416 0.000 1.067 177 Y CA -0.257 57.709 58.100 -0.223 0.000 1.128 177 Y CB 1.102 39.477 38.460 -0.141 0.000 1.200 177 Y HN 0.427 nan 8.280 nan 0.000 0.464 178 Y N 0.010 120.427 120.300 0.195 0.000 2.644 178 Y HA 0.728 5.279 4.550 0.003 0.000 0.338 178 Y C -0.514 175.441 175.900 0.092 0.000 1.119 178 Y CA -1.708 56.497 58.100 0.174 0.000 1.060 178 Y CB 1.609 40.166 38.460 0.161 0.000 1.294 178 Y HN 0.578 nan 8.280 nan 0.000 0.472 179 A N 2.041 125.057 122.820 0.326 0.000 2.305 179 A HA 0.734 5.055 4.320 0.003 0.000 0.322 179 A C -0.955 176.708 177.584 0.133 0.000 1.187 179 A CA -0.607 51.544 52.037 0.191 0.000 0.825 179 A CB 0.747 19.906 19.000 0.265 0.000 1.164 179 A HN 0.763 nan 8.150 nan 0.000 0.498 180 M N 2.915 122.546 119.600 0.052 0.000 2.243 180 M HA 0.382 4.863 4.480 0.003 0.000 0.324 180 M C -0.606 175.737 176.300 0.073 0.000 1.031 180 M CA -0.414 54.902 55.300 0.026 0.000 0.949 180 M CB 1.253 33.801 32.600 -0.086 0.000 1.615 180 M HN 0.698 nan 8.290 nan 0.000 0.430 181 K N 6.239 126.716 120.400 0.129 0.000 2.240 181 K HA 0.509 4.830 4.320 0.003 0.000 0.271 181 K C -1.611 175.078 176.600 0.149 0.000 1.018 181 K CA -0.394 55.979 56.287 0.143 0.000 0.874 181 K CB 0.785 33.385 32.500 0.165 0.000 1.098 181 K HN 0.774 nan 8.250 nan 0.000 0.458 182 I N 7.077 127.691 120.570 0.073 0.000 2.405 182 I HA 0.225 4.396 4.170 0.003 0.000 0.280 182 I C -0.493 175.624 176.117 0.000 0.000 1.027 182 I CA -0.659 60.647 61.300 0.009 0.000 1.161 182 I CB 0.972 38.967 38.000 -0.008 0.000 1.300 182 I HN 0.389 nan 8.210 nan 0.000 0.463 183 L N 5.762 126.982 121.223 -0.006 0.000 2.325 183 L HA 0.553 4.895 4.340 0.003 0.000 0.279 183 L C 0.347 177.150 176.870 -0.111 0.000 1.054 183 L CA -0.794 54.031 54.840 -0.025 0.000 0.804 183 L CB 1.037 43.114 42.059 0.030 0.000 1.200 183 L HN 0.493 nan 8.230 nan 0.000 0.436 184 R N 1.683 122.129 120.500 -0.090 0.000 2.221 184 R HA 0.182 4.524 4.340 0.003 0.000 0.327 184 R C 0.696 176.921 176.300 -0.125 0.000 1.033 184 R CA -0.463 55.567 56.100 -0.116 0.000 0.887 184 R CB 1.456 31.713 30.300 -0.071 0.000 1.057 184 R HN 0.575 nan 8.270 nan 0.000 0.455 185 K N 1.793 122.079 120.400 -0.189 0.000 2.063 185 K HA -0.262 4.059 4.320 0.003 0.000 0.208 185 K C 1.591 178.182 176.600 -0.015 0.000 1.048 185 K CA 1.615 57.806 56.287 -0.160 0.000 0.928 185 K CB 0.105 32.489 32.500 -0.194 0.000 0.713 185 K HN 0.594 nan 8.250 nan 0.000 0.442 186 E N 0.666 120.852 120.200 -0.023 0.000 2.070 186 E HA -0.209 4.143 4.350 0.003 0.000 0.197 186 E C 1.872 178.485 176.600 0.021 0.000 1.004 186 E CA 1.456 57.861 56.400 0.009 0.000 0.805 186 E CB 0.133 29.832 29.700 -0.002 0.000 0.744 186 E HN 0.052 nan 8.360 nan 0.000 0.451 187 V N 0.917 120.836 119.914 0.009 0.000 2.427 187 V HA -0.234 3.888 4.120 0.003 0.000 0.248 187 V C 2.268 178.386 176.094 0.040 0.000 1.051 187 V CA 1.465 63.778 62.300 0.021 0.000 1.048 187 V CB -0.345 31.485 31.823 0.012 0.000 0.666 187 V HN 0.336 nan 8.190 nan 0.000 0.456 188 I N -0.281 120.318 120.570 0.047 0.000 2.202 188 I HA -0.238 3.933 4.170 0.003 0.000 0.242 188 I C 2.307 178.493 176.117 0.115 0.000 1.091 188 I CA 1.821 63.176 61.300 0.091 0.000 1.368 188 I CB -0.303 37.765 38.000 0.113 0.000 1.058 188 I HN 0.228 nan 8.210 nan 0.000 0.410 189 I N 0.846 121.489 120.570 0.123 0.000 2.286 189 I HA -0.281 3.890 4.170 0.003 0.000 0.248 189 I C 2.826 178.978 176.117 0.059 0.000 1.115 189 I CA 1.234 62.590 61.300 0.093 0.000 1.392 189 I CB -0.473 37.580 38.000 0.090 0.000 1.065 189 I HN 0.188 nan 8.210 nan 0.000 0.418 190 A N 1.005 123.857 122.820 0.053 0.000 1.883 190 A HA -0.222 4.099 4.320 0.003 0.000 0.217 190 A C 2.188 179.799 177.584 0.045 0.000 1.186 190 A CA 1.683 53.745 52.037 0.042 0.000 0.624 190 A CB -0.432 18.590 19.000 0.036 0.000 0.822 190 A HN 0.350 nan 8.150 nan 0.000 0.444 191 K N -0.879 119.553 120.400 0.053 0.000 2.487 191 K HA 0.024 4.345 4.320 0.003 0.000 0.192 191 K C -0.129 176.513 176.600 0.070 0.000 1.027 191 K CA 0.483 56.805 56.287 0.058 0.000 1.054 191 K CB 0.140 32.674 32.500 0.057 0.000 0.824 191 K HN 0.396 nan 8.250 nan 0.000 0.510 192 D N 1.767 122.207 120.400 0.067 0.000 2.699 192 D HA -0.148 4.493 4.640 0.003 0.000 0.239 192 D C -0.493 175.865 176.300 0.097 0.000 1.136 192 D CA 0.614 54.652 54.000 0.062 0.000 0.668 192 D CB -0.705 40.123 40.800 0.047 0.000 1.060 192 D HN 0.185 nan 8.370 nan 0.000 0.429 193 E N -0.413 119.864 120.200 0.127 0.000 2.609 193 E HA 0.143 4.494 4.350 0.003 0.000 0.208 193 E C 1.773 178.486 176.600 0.188 0.000 1.013 193 E CA -0.161 56.358 56.400 0.199 0.000 1.093 193 E CB 0.473 30.281 29.700 0.180 0.000 1.129 193 E HN 0.255 nan 8.360 nan 0.000 0.450 194 V N 0.731 120.713 119.914 0.113 0.000 2.270 194 V HA -0.252 3.869 4.120 0.003 0.000 0.245 194 V C 2.418 178.558 176.094 0.077 0.000 1.043 194 V CA 2.149 64.509 62.300 0.101 0.000 1.014 194 V CB -0.621 31.130 31.823 -0.120 0.000 0.645 194 V HN 0.342 nan 8.190 nan 0.000 0.447 195 A N -0.541 122.261 122.820 -0.030 0.000 1.883 195 A HA -0.307 4.014 4.320 0.003 0.000 0.217 195 A C 1.983 179.555 177.584 -0.019 0.000 1.186 195 A CA 2.453 54.444 52.037 -0.077 0.000 0.624 195 A CB -1.011 17.869 19.000 -0.200 0.000 0.822 195 A HN 0.732 nan 8.150 nan 0.000 0.444 196 H N -0.889 118.229 119.070 0.080 0.000 2.319 196 H HA -0.098 4.459 4.556 0.002 0.000 0.299 196 H C 2.362 177.776 175.328 0.144 0.000 1.092 196 H CA 1.939 58.038 56.048 0.084 0.000 1.302 196 H CB -0.214 29.580 29.762 0.054 0.000 1.373 196 H HN 0.473 nan 8.280 nan 0.000 0.497 197 T N -0.104 114.638 114.554 0.313 0.000 2.821 197 T HA -0.116 4.235 4.350 0.003 0.000 0.267 197 T C 2.238 177.229 174.700 0.484 0.000 1.046 197 T CA 1.210 63.536 62.100 0.375 0.000 1.139 197 T CB -0.267 68.809 68.868 0.346 0.000 0.871 197 T HN 0.100 nan 8.240 nan 0.000 0.454 198 V N 1.541 121.689 119.914 0.389 0.000 2.453 198 V HA -0.143 3.979 4.120 0.003 0.000 0.247 198 V C 2.770 179.024 176.094 0.267 0.000 1.048 198 V CA 1.744 64.283 62.300 0.397 0.000 1.049 198 V CB -1.183 30.797 31.823 0.262 0.000 0.672 198 V HN 0.494 nan 8.190 nan 0.000 0.457 199 T N -0.169 114.501 114.554 0.194 0.000 2.699 199 T HA -0.299 4.053 4.350 0.003 0.000 0.268 199 T C 1.856 176.646 174.700 0.150 0.000 1.036 199 T CA 2.053 64.236 62.100 0.138 0.000 1.147 199 T CB -0.250 68.693 68.868 0.125 0.000 0.862 199 T HN 0.671 nan 8.240 nan 0.000 0.446 200 E N 0.484 120.811 120.200 0.211 0.000 2.085 200 E HA -0.177 4.175 4.350 0.003 0.000 0.194 200 E C 2.397 179.089 176.600 0.154 0.000 0.994 200 E CA 1.459 57.975 56.400 0.192 0.000 0.801 200 E CB -0.218 29.585 29.700 0.170 0.000 0.743 200 E HN 0.404 nan 8.360 nan 0.000 0.453 201 S N -0.109 115.728 115.700 0.228 0.000 2.345 201 S HA -0.180 4.292 4.470 0.003 0.000 0.220 201 S C 2.110 176.649 174.600 -0.103 0.000 1.031 201 S CA 1.416 59.633 58.200 0.029 0.000 0.996 201 S CB -0.297 62.711 63.200 -0.320 0.000 0.882 201 S HN 0.312 nan 8.310 nan 0.000 0.445 202 R N 0.169 120.645 120.500 -0.040 0.000 2.091 202 R HA -0.060 4.281 4.340 0.003 0.000 0.238 202 R C 2.115 178.349 176.300 -0.110 0.000 1.136 202 R CA 1.779 57.835 56.100 -0.073 0.000 0.959 202 R CB -0.551 29.748 30.300 -0.002 0.000 0.856 202 R HN 0.382 nan 8.270 nan 0.000 0.437 203 V N 1.126 120.992 119.914 -0.081 0.000 2.295 203 V HA -0.245 3.876 4.120 0.003 0.000 0.246 203 V C 2.295 178.254 176.094 -0.226 0.000 1.049 203 V CA 1.764 63.995 62.300 -0.115 0.000 1.024 203 V CB -0.372 31.415 31.823 -0.060 0.000 0.648 203 V HN 0.356 nan 8.190 nan 0.000 0.447 204 L N -0.544 120.504 121.223 -0.292 0.000 2.191 204 L HA -0.226 4.115 4.340 0.003 0.000 0.212 204 L C 2.596 179.257 176.870 -0.348 0.000 1.103 204 L CA 1.384 56.011 54.840 -0.354 0.000 0.769 204 L CB -0.572 41.314 42.059 -0.288 0.000 0.908 204 L HN 0.397 nan 8.230 nan 0.000 0.438 205 Q N -0.197 119.330 119.800 -0.454 0.000 2.291 205 Q HA -0.167 4.175 4.340 0.003 0.000 0.206 205 Q C 1.263 177.055 176.000 -0.347 0.000 0.976 205 Q CA 1.505 56.865 55.803 -0.738 0.000 0.875 205 Q CB -0.025 28.263 28.738 -0.751 0.000 0.927 205 Q HN 0.646 nan 8.270 nan 0.000 0.450 206 N N -0.982 117.604 118.700 -0.190 0.000 2.297 206 N HA -0.010 4.732 4.740 0.003 0.000 0.208 206 N C -0.365 175.142 175.510 -0.005 0.000 1.176 206 N CA 0.224 53.233 53.050 -0.070 0.000 0.882 206 N CB 0.892 39.348 38.487 -0.052 0.000 1.134 206 N HN 0.074 nan 8.380 nan 0.000 0.489 207 T N -0.277 114.266 114.554 -0.018 0.000 2.916 207 T HA 0.378 4.729 4.350 0.003 0.000 0.303 207 T C -0.003 174.752 174.700 0.092 0.000 1.025 207 T CA -0.221 61.951 62.100 0.120 0.000 1.142 207 T CB 1.424 70.331 68.868 0.064 0.000 0.947 207 T HN -0.020 nan 8.240 nan 0.000 0.544 208 R N 1.310 121.896 120.500 0.143 0.000 2.510 208 R HA 0.466 4.808 4.340 0.003 0.000 0.294 208 R C -1.414 174.729 176.300 -0.261 0.000 1.056 208 R CA -0.578 55.501 56.100 -0.034 0.000 0.918 208 R CB 0.908 31.197 30.300 -0.017 0.000 1.187 208 R HN 0.911 nan 8.270 nan 0.000 0.437 209 H N 4.348 123.186 119.070 -0.386 0.000 3.112 209 H HA 0.190 4.747 4.556 0.002 0.000 0.347 209 H C -2.222 172.874 175.328 -0.387 0.000 1.188 209 H CA -1.573 54.145 56.048 -0.549 0.000 1.240 209 H CB 2.456 31.751 29.762 -0.779 0.000 1.920 209 H HN 0.356 nan 8.280 nan 0.000 0.535 210 P HA -0.100 nan 4.420 nan 0.000 0.217 210 P C 0.672 177.776 177.300 -0.326 0.000 1.148 210 P CA 1.201 63.902 63.100 -0.665 0.000 0.828 210 P CB 0.058 31.066 31.700 -1.152 0.000 0.783 211 F N -0.994 119.078 119.950 0.204 0.000 2.647 211 F HA 0.315 4.844 4.527 0.002 0.000 0.300 211 F C 0.999 176.890 175.800 0.151 0.000 1.106 211 F CA -0.745 57.361 58.000 0.176 0.000 1.313 211 F CB -0.641 38.461 39.000 0.170 0.000 1.007 211 F HN -0.227 nan 8.300 nan 0.000 0.536 212 L N 0.080 121.466 121.223 0.272 0.000 2.329 212 L HA 0.447 4.789 4.340 0.003 0.000 0.279 212 L C 0.352 177.346 176.870 0.206 0.000 1.014 212 L CA -0.777 54.219 54.840 0.260 0.000 0.814 212 L CB 1.645 43.828 42.059 0.206 0.000 1.257 212 L HN -0.142 nan 8.230 nan 0.000 0.424 213 T N 2.281 116.998 114.554 0.270 0.000 2.867 213 T HA 0.260 4.611 4.350 0.003 0.000 0.297 213 T C 0.393 175.171 174.700 0.129 0.000 0.989 213 T CA -0.372 61.854 62.100 0.210 0.000 1.159 213 T CB 0.792 69.815 68.868 0.258 0.000 0.928 213 T HN 0.647 nan 8.240 nan 0.000 0.538 214 A N 3.629 126.513 122.820 0.106 0.000 2.366 214 A HA 0.540 4.861 4.320 0.003 0.000 0.272 214 A C -0.058 177.581 177.584 0.091 0.000 1.135 214 A CA -0.647 51.432 52.037 0.071 0.000 0.804 214 A CB 0.139 19.182 19.000 0.072 0.000 1.064 214 A HN 0.743 nan 8.150 nan 0.000 0.499 215 L N 2.414 123.677 121.223 0.067 0.000 2.260 215 L HA 0.453 4.795 4.340 0.003 0.000 0.289 215 L C 0.984 177.921 176.870 0.112 0.000 1.057 215 L CA -0.014 54.889 54.840 0.105 0.000 0.811 215 L CB 0.908 43.020 42.059 0.087 0.000 1.184 215 L HN 0.858 nan 8.230 nan 0.000 0.429 216 K N 4.435 124.821 120.400 -0.023 0.000 1.995 216 K HA 0.097 4.419 4.320 0.003 0.000 0.207 216 K C -0.614 175.757 176.600 -0.380 0.000 1.041 216 K CA 1.399 57.494 56.287 -0.319 0.000 0.942 216 K CB 0.033 32.125 32.500 -0.681 0.000 0.731 216 K HN 0.534 nan 8.250 nan 0.000 0.439 217 Y N -0.783 119.570 120.300 0.088 0.000 2.462 217 Y HA 0.660 5.212 4.550 0.003 0.000 0.346 217 Y C -0.724 175.291 175.900 0.192 0.000 0.976 217 Y CA -1.541 56.653 58.100 0.156 0.000 1.044 217 Y CB 2.155 40.759 38.460 0.239 0.000 1.230 217 Y HN 0.077 nan 8.280 nan 0.000 0.455 218 A N 3.872 126.888 122.820 0.326 0.000 2.330 218 A HA 0.893 5.215 4.320 0.003 0.000 0.313 218 A C -1.294 176.413 177.584 0.205 0.000 1.124 218 A CA -0.502 51.507 52.037 -0.046 0.000 0.774 218 A CB 0.361 19.067 19.000 -0.490 0.000 1.198 218 A HN 0.720 nan 8.150 nan 0.000 0.465 219 F N 0.154 120.152 119.950 0.081 0.000 2.831 219 F HA 0.810 5.338 4.527 0.001 0.000 0.318 219 F C -0.876 175.006 175.800 0.138 0.000 1.174 219 F CA -0.912 57.182 58.000 0.157 0.000 0.918 219 F CB 1.077 40.121 39.000 0.073 0.000 1.364 219 F HN 0.741 nan 8.300 nan 0.000 0.475 220 Q N 0.166 120.088 119.800 0.204 0.000 2.534 220 Q HA 0.695 5.036 4.340 0.003 0.000 0.290 220 Q C -1.640 174.422 176.000 0.104 0.000 0.991 220 Q CA -0.769 55.000 55.803 -0.057 0.000 0.783 220 Q CB 2.586 31.192 28.738 -0.220 0.000 1.470 220 Q HN 0.988 nan 8.270 nan 0.000 0.406 221 T N -3.160 111.384 114.554 -0.017 0.000 2.804 221 T HA 0.295 4.646 4.350 0.003 0.000 0.272 221 T C 1.119 175.821 174.700 0.004 0.000 0.986 221 T CA 0.048 62.181 62.100 0.054 0.000 0.999 221 T CB 0.389 69.275 68.868 0.029 0.000 1.307 221 T HN 0.852 nan 8.240 nan 0.000 0.586 222 H N 0.659 119.740 119.070 0.018 0.000 2.489 222 H HA -0.025 4.533 4.556 0.003 0.000 0.293 222 H C 0.522 175.843 175.328 -0.012 0.000 1.066 222 H CA 1.912 57.970 56.048 0.018 0.000 1.305 222 H CB -0.284 29.493 29.762 0.025 0.000 1.386 222 H HN 0.770 nan 8.280 nan 0.000 0.551 223 D N -0.673 119.344 120.400 -0.637 0.000 2.510 223 D HA 0.158 4.800 4.640 0.003 0.000 0.234 223 D C 0.460 176.552 176.300 -0.346 0.000 1.178 223 D CA -0.347 53.374 54.000 -0.464 0.000 0.816 223 D CB 0.452 40.912 40.800 -0.566 0.000 1.143 223 D HN 0.186 nan 8.370 nan 0.000 0.526 224 R N 0.118 120.411 120.500 -0.345 0.000 2.807 224 R HA 0.694 5.035 4.340 0.003 0.000 0.276 224 R C -0.922 175.134 176.300 -0.406 0.000 0.979 224 R CA -0.849 55.065 56.100 -0.310 0.000 0.928 224 R CB 2.515 32.679 30.300 -0.227 0.000 1.191 224 R HN -0.069 nan 8.270 nan 0.000 0.471 225 L N 1.564 122.520 121.223 -0.445 0.000 2.313 225 L HA 0.531 4.872 4.340 0.003 0.000 0.283 225 L C -0.877 175.742 176.870 -0.418 0.000 1.013 225 L CA -0.820 53.677 54.840 -0.571 0.000 0.816 225 L CB 1.940 43.557 42.059 -0.737 0.000 1.236 225 L HN 0.608 nan 8.230 nan 0.000 0.419 226 C N 3.125 122.080 119.300 -0.575 0.000 2.369 226 C HA 0.593 5.054 4.460 0.003 0.000 0.322 226 C C -0.352 174.284 174.990 -0.589 0.000 1.258 226 C CA -0.835 57.808 59.018 -0.626 0.000 1.487 226 C CB 0.660 27.696 27.740 -1.173 0.000 2.165 226 C HN 0.449 nan 8.230 nan 0.000 0.483 227 F N 2.217 122.102 119.950 -0.107 0.000 2.436 227 F HA 0.576 5.104 4.527 0.003 0.000 0.340 227 F C 0.150 175.949 175.800 -0.002 0.000 1.113 227 F CA -0.713 57.273 58.000 -0.023 0.000 1.022 227 F CB 1.306 40.318 39.000 0.020 0.000 1.128 227 F HN 0.189 nan 8.300 nan 0.000 0.466 228 V N 5.330 125.377 119.914 0.220 0.000 2.350 228 V HA 0.482 4.604 4.120 0.003 0.000 0.285 228 V C -0.235 175.924 176.094 0.108 0.000 1.014 228 V CA -0.462 61.913 62.300 0.126 0.000 0.831 228 V CB 0.860 32.772 31.823 0.147 0.000 1.000 228 V HN 0.714 nan 8.190 nan 0.000 0.433 229 M N 2.681 122.386 119.600 0.176 0.000 2.796 229 M HA 0.581 5.063 4.480 0.003 0.000 0.303 229 M C -0.110 176.404 176.300 0.357 0.000 1.240 229 M CA -0.844 54.584 55.300 0.214 0.000 0.831 229 M CB 0.862 33.583 32.600 0.201 0.000 1.750 229 M HN 0.600 nan 8.290 nan 0.000 0.484 230 E N 0.593 120.997 120.200 0.340 0.000 2.376 230 E HA 0.047 4.399 4.350 0.003 0.000 0.266 230 E C -1.304 175.493 176.600 0.328 0.000 1.009 230 E CA -0.450 56.164 56.400 0.357 0.000 0.902 230 E CB 0.290 30.138 29.700 0.246 0.000 0.972 230 E HN 0.606 nan 8.360 nan 0.000 0.439 231 Y N 3.050 123.461 120.300 0.185 0.000 2.605 231 Y HA 0.207 4.759 4.550 0.003 0.000 0.336 231 Y C -0.244 175.764 175.900 0.180 0.000 1.111 231 Y CA -0.851 57.347 58.100 0.164 0.000 1.422 231 Y CB 0.262 38.793 38.460 0.118 0.000 1.193 231 Y HN 0.631 nan 8.280 nan 0.000 0.526 232 A N 5.896 128.674 122.820 -0.070 0.000 2.671 232 A HA 0.181 4.503 4.320 0.003 0.000 0.306 232 A C 0.859 178.214 177.584 -0.382 0.000 1.473 232 A CA -0.458 51.504 52.037 -0.124 0.000 1.155 232 A CB -0.644 18.378 19.000 0.037 0.000 1.123 232 A HN 0.969 nan 8.150 nan 0.000 0.545 233 N N 2.322 120.732 118.700 -0.484 0.000 2.272 233 N HA -0.125 4.616 4.740 0.003 0.000 0.185 233 N C 1.750 177.281 175.510 0.035 0.000 1.014 233 N CA 1.723 54.544 53.050 -0.380 0.000 0.870 233 N CB -0.027 38.404 38.487 -0.094 0.000 0.975 233 N HN 0.670 nan 8.380 nan 0.000 0.433 234 G N -0.676 108.136 108.800 0.019 0.000 2.534 234 G HA2 0.278 4.239 3.960 0.003 0.000 0.217 234 G HA3 0.278 4.239 3.960 0.003 0.000 0.217 234 G C 0.817 175.712 174.900 -0.009 0.000 1.128 234 G CA 0.516 45.649 45.100 0.056 0.000 0.784 234 G HN 0.620 nan 8.290 nan 0.000 0.542 235 G N -0.235 108.413 108.800 -0.253 0.000 2.642 235 G HA2 -0.203 3.759 3.960 0.003 0.000 0.231 235 G HA3 -0.203 3.759 3.960 0.003 0.000 0.231 235 G C -0.389 174.357 174.900 -0.258 0.000 1.338 235 G CA -0.195 44.476 45.100 -0.716 0.000 0.883 235 G HN 0.511 nan 8.290 nan 0.000 0.570 236 E N -0.249 119.811 120.200 -0.234 0.000 2.301 236 E HA 0.439 4.790 4.350 0.003 0.000 0.275 236 E C 1.201 177.887 176.600 0.143 0.000 1.030 236 E CA -0.963 55.447 56.400 0.016 0.000 0.852 236 E CB 1.293 31.063 29.700 0.117 0.000 1.060 236 E HN 0.327 nan 8.360 nan 0.000 0.401 237 L N 2.294 123.605 121.223 0.146 0.000 2.081 237 L HA -0.213 4.129 4.340 0.003 0.000 0.212 237 L C 1.809 178.822 176.870 0.238 0.000 1.080 237 L CA 1.499 56.453 54.840 0.189 0.000 0.754 237 L CB -0.760 41.336 42.059 0.062 0.000 0.893 237 L HN 0.670 nan 8.230 nan 0.000 0.433 238 F N -0.711 119.283 119.950 0.073 0.000 2.120 238 F HA -0.325 4.204 4.527 0.002 0.000 0.300 238 F C 2.389 178.214 175.800 0.042 0.000 1.095 238 F CA 1.423 59.456 58.000 0.054 0.000 1.249 238 F CB -0.715 38.323 39.000 0.064 0.000 0.995 238 F HN 0.150 nan 8.300 nan 0.000 0.480 239 F N 0.591 120.374 119.950 -0.278 0.000 2.075 239 F HA -0.234 4.294 4.527 0.003 0.000 0.297 239 F C 2.826 178.387 175.800 -0.398 0.000 1.113 239 F CA 2.345 60.079 58.000 -0.443 0.000 1.218 239 F CB -0.810 37.925 39.000 -0.441 0.000 0.984 239 F HN 0.028 nan 8.300 nan 0.000 0.472 240 H N -0.540 118.519 119.070 -0.018 0.000 2.326 240 H HA -0.120 4.438 4.556 0.003 0.000 0.301 240 H C 2.266 177.483 175.328 -0.184 0.000 1.081 240 H CA 1.737 57.736 56.048 -0.081 0.000 1.334 240 H CB -0.828 28.944 29.762 0.016 0.000 1.385 240 H HN 0.303 nan 8.280 nan 0.000 0.504 241 L N 0.921 122.091 121.223 -0.090 0.000 2.083 241 L HA -0.125 4.216 4.340 0.003 0.000 0.209 241 L C 2.377 179.030 176.870 -0.361 0.000 1.083 241 L CA 1.202 55.783 54.840 -0.432 0.000 0.752 241 L CB -0.493 41.341 42.059 -0.376 0.000 0.899 241 L HN 0.022 nan 8.230 nan 0.000 0.433 242 S N -0.836 114.633 115.700 -0.385 0.000 2.382 242 S HA -0.205 4.266 4.470 0.003 0.000 0.228 242 S C 2.106 176.477 174.600 -0.382 0.000 1.027 242 S CA 1.472 59.417 58.200 -0.424 0.000 0.991 242 S CB -0.281 62.525 63.200 -0.656 0.000 0.823 242 S HN 0.405 nan 8.310 nan 0.000 0.469 243 R N 1.098 121.339 120.500 -0.433 0.000 2.093 243 R HA 0.073 4.414 4.340 0.003 0.000 0.224 243 R C 1.846 178.017 176.300 -0.215 0.000 1.101 243 R CA 1.154 57.044 56.100 -0.351 0.000 0.979 243 R CB 0.027 30.071 30.300 -0.427 0.000 0.877 243 R HN 0.384 nan 8.270 nan 0.000 0.441 244 E N -0.564 119.518 120.200 -0.196 0.000 2.447 244 E HA 0.036 4.388 4.350 0.003 0.000 0.195 244 E C 0.335 176.826 176.600 -0.182 0.000 1.028 244 E CA -0.055 56.263 56.400 -0.137 0.000 0.876 244 E CB 0.520 30.191 29.700 -0.048 0.000 0.885 244 E HN 0.146 nan 8.360 nan 0.000 0.500 245 R N -1.249 119.105 120.500 -0.243 0.000 2.198 245 R HA -0.174 4.168 4.340 0.003 0.000 0.155 245 R C 0.156 176.292 176.300 -0.273 0.000 0.877 245 R CA 1.496 57.463 56.100 -0.221 0.000 1.870 245 R CB -1.774 28.436 30.300 -0.149 0.000 0.812 245 R HN 0.270 nan 8.270 nan 0.000 0.662 246 V N 0.596 120.336 119.914 -0.291 0.000 3.077 246 V HA 0.672 4.794 4.120 0.003 0.000 0.299 246 V C -1.358 174.612 176.094 -0.207 0.000 1.276 246 V CA -0.900 61.229 62.300 -0.284 0.000 0.993 246 V CB 2.087 33.824 31.823 -0.144 0.000 1.076 246 V HN 0.074 nan 8.190 nan 0.000 0.434 247 F N 2.184 122.124 119.950 -0.017 0.000 2.483 247 F HA 0.707 5.236 4.527 0.002 0.000 0.329 247 F C 1.008 176.800 175.800 -0.012 0.000 1.064 247 F CA -0.429 57.568 58.000 -0.005 0.000 0.986 247 F CB 1.691 40.721 39.000 0.050 0.000 1.218 247 F HN 0.670 nan 8.300 nan 0.000 0.484 248 T N -2.162 112.510 114.554 0.196 0.000 2.898 248 T HA 0.160 4.511 4.350 0.003 0.000 0.301 248 T C 0.929 175.687 174.700 0.096 0.000 1.049 248 T CA -0.521 61.630 62.100 0.087 0.000 1.095 248 T CB 0.729 69.612 68.868 0.025 0.000 0.976 248 T HN 0.668 nan 8.240 nan 0.000 0.539 249 E N 1.021 121.268 120.200 0.078 0.000 2.130 249 E HA -0.225 4.127 4.350 0.003 0.000 0.196 249 E C 1.927 178.583 176.600 0.093 0.000 0.998 249 E CA 1.666 58.146 56.400 0.133 0.000 0.806 249 E CB -0.053 29.721 29.700 0.124 0.000 0.738 249 E HN 0.754 nan 8.360 nan 0.000 0.459 250 E N 0.462 120.657 120.200 -0.007 0.000 2.031 250 E HA -0.179 4.172 4.350 0.003 0.000 0.193 250 E C 1.991 178.552 176.600 -0.064 0.000 0.994 250 E CA 1.045 57.404 56.400 -0.069 0.000 0.800 250 E CB -0.152 29.491 29.700 -0.095 0.000 0.752 250 E HN 0.100 nan 8.360 nan 0.000 0.447 251 R N 0.329 120.770 120.500 -0.098 0.000 2.081 251 R HA -0.105 4.237 4.340 0.003 0.000 0.235 251 R C 2.138 178.328 176.300 -0.183 0.000 1.131 251 R CA 1.425 57.372 56.100 -0.256 0.000 0.960 251 R CB -0.276 29.834 30.300 -0.317 0.000 0.856 251 R HN 0.219 nan 8.270 nan 0.000 0.436 252 A N 1.110 123.979 122.820 0.082 0.000 1.877 252 A HA -0.218 4.104 4.320 0.003 0.000 0.216 252 A C 2.180 179.943 177.584 0.299 0.000 1.186 252 A CA 1.626 53.819 52.037 0.258 0.000 0.620 252 A CB -0.654 18.519 19.000 0.288 0.000 0.822 252 A HN 0.464 nan 8.150 nan 0.000 0.443 253 R N -1.522 119.159 120.500 0.301 0.000 2.117 253 R HA -0.196 4.146 4.340 0.003 0.000 0.243 253 R C 1.910 178.373 176.300 0.271 0.000 1.143 253 R CA 2.043 58.346 56.100 0.338 0.000 0.968 253 R CB -0.516 29.739 30.300 -0.075 0.000 0.863 253 R HN 0.520 nan 8.270 nan 0.000 0.444 254 F N 0.144 120.055 119.950 -0.066 0.000 2.084 254 F HA -0.189 4.340 4.527 0.002 0.000 0.296 254 F C 1.426 177.164 175.800 -0.103 0.000 1.111 254 F CA 1.408 59.301 58.000 -0.179 0.000 1.224 254 F CB -0.389 38.374 39.000 -0.396 0.000 0.991 254 F HN -0.023 nan 8.300 nan 0.000 0.471 255 Y N 0.814 121.145 120.300 0.051 0.000 2.163 255 Y HA 0.004 4.556 4.550 0.003 0.000 0.288 255 Y C 2.792 178.662 175.900 -0.049 0.000 1.136 255 Y CA 0.858 58.911 58.100 -0.077 0.000 1.147 255 Y CB -1.535 36.956 38.460 0.052 0.000 0.987 255 Y HN 0.145 nan 8.280 nan 0.000 0.509 256 G N -0.227 108.753 108.800 0.299 0.000 2.476 256 G HA2 -0.290 3.671 3.960 0.003 0.000 0.218 256 G HA3 -0.290 3.671 3.960 0.003 0.000 0.218 256 G C 1.973 177.023 174.900 0.250 0.000 1.164 256 G CA 1.435 46.746 45.100 0.353 0.000 0.768 256 G HN 0.490 nan 8.290 nan 0.000 0.560 257 A N 0.727 123.649 122.820 0.170 0.000 1.902 257 A HA -0.043 4.279 4.320 0.003 0.000 0.217 257 A C 2.192 179.817 177.584 0.068 0.000 1.181 257 A CA 1.953 54.007 52.037 0.028 0.000 0.623 257 A CB -0.370 18.462 19.000 -0.280 0.000 0.818 257 A HN 0.490 nan 8.150 nan 0.000 0.443 258 E N -0.505 119.562 120.200 -0.220 0.000 2.152 258 E HA -0.088 4.264 4.350 0.003 0.000 0.192 258 E C 1.833 178.378 176.600 -0.093 0.000 0.983 258 E CA 1.011 57.142 56.400 -0.449 0.000 0.818 258 E CB -0.234 28.711 29.700 -1.258 0.000 0.758 258 E HN 0.723 nan 8.360 nan 0.000 0.467 259 I N 0.626 121.181 120.570 -0.025 0.000 2.353 259 I HA -0.212 3.960 4.170 0.003 0.000 0.248 259 I C 2.301 178.475 176.117 0.095 0.000 1.119 259 I CA 0.597 61.919 61.300 0.037 0.000 1.417 259 I CB -0.113 37.922 38.000 0.059 0.000 1.078 259 I HN -0.039 nan 8.210 nan 0.000 0.421 260 V N -0.047 119.962 119.914 0.159 0.000 2.343 260 V HA -0.298 3.824 4.120 0.003 0.000 0.247 260 V C 2.625 178.798 176.094 0.131 0.000 1.051 260 V CA 2.186 64.592 62.300 0.177 0.000 1.036 260 V CB -0.574 31.241 31.823 -0.013 0.000 0.654 260 V HN 0.464 nan 8.190 nan 0.000 0.451 261 S N -0.090 115.742 115.700 0.219 0.000 2.359 261 S HA -0.236 4.235 4.470 0.003 0.000 0.224 261 S C 2.140 176.828 174.600 0.146 0.000 1.035 261 S CA 1.866 60.245 58.200 0.298 0.000 1.018 261 S CB -0.361 63.182 63.200 0.571 0.000 0.876 261 S HN 0.626 nan 8.310 nan 0.000 0.448 262 A N 1.181 124.041 122.820 0.066 0.000 1.898 262 A HA 0.082 4.403 4.320 0.003 0.000 0.216 262 A C 2.256 179.759 177.584 -0.135 0.000 1.181 262 A CA 1.377 53.272 52.037 -0.236 0.000 0.620 262 A CB -0.775 18.185 19.000 -0.066 0.000 0.819 262 A HN 0.575 nan 8.150 nan 0.000 0.442 263 L N -0.850 120.302 121.223 -0.119 0.000 2.093 263 L HA -0.180 4.161 4.340 0.003 0.000 0.208 263 L C 2.669 179.389 176.870 -0.249 0.000 1.085 263 L CA 1.662 56.322 54.840 -0.300 0.000 0.755 263 L CB -0.445 41.257 42.059 -0.596 0.000 0.904 263 L HN 0.600 nan 8.230 nan 0.000 0.435 264 E N -0.220 119.976 120.200 -0.006 0.000 2.051 264 E HA -0.300 4.052 4.350 0.003 0.000 0.192 264 E C 2.195 178.852 176.600 0.095 0.000 0.991 264 E CA 1.578 58.023 56.400 0.075 0.000 0.799 264 E CB -0.187 29.559 29.700 0.076 0.000 0.748 264 E HN 0.433 nan 8.360 nan 0.000 0.449 265 Y N 1.311 121.583 120.300 -0.046 0.000 2.097 265 Y HA -0.234 4.317 4.550 0.002 0.000 0.282 265 Y C 2.040 177.942 175.900 0.003 0.000 1.152 265 Y CA 1.843 59.924 58.100 -0.031 0.000 1.136 265 Y CB -0.428 37.933 38.460 -0.165 0.000 0.975 265 Y HN 0.023 nan 8.280 nan 0.000 0.498 266 L N -0.757 120.434 121.223 -0.053 0.000 2.017 266 L HA -0.297 4.045 4.340 0.003 0.000 0.208 266 L C 2.550 179.440 176.870 0.034 0.000 1.073 266 L CA 1.873 56.682 54.840 -0.051 0.000 0.745 266 L CB -0.872 41.255 42.059 0.113 0.000 0.894 266 L HN 0.398 nan 8.230 nan 0.000 0.432 267 H N -0.824 118.198 119.070 -0.079 0.000 2.423 267 H HA -0.115 4.443 4.556 0.002 0.000 0.297 267 H C 2.521 177.825 175.328 -0.040 0.000 1.075 267 H CA 1.244 57.269 56.048 -0.038 0.000 1.342 267 H CB 0.191 29.968 29.762 0.025 0.000 1.395 267 H HN 0.444 nan 8.280 nan 0.000 0.530 268 S N 0.900 116.637 115.700 0.063 0.000 2.447 268 S HA -0.048 4.424 4.470 0.003 0.000 0.233 268 S C 1.740 176.292 174.600 -0.080 0.000 1.006 268 S CA 0.462 58.660 58.200 -0.004 0.000 0.957 268 S CB 0.012 63.210 63.200 -0.004 0.000 0.773 268 S HN 0.306 nan 8.310 nan 0.000 0.507 269 R N 1.270 121.673 120.500 -0.162 0.000 2.356 269 R HA 0.133 4.475 4.340 0.003 0.000 0.234 269 R C -0.612 175.625 176.300 -0.105 0.000 0.929 269 R CA 0.362 56.354 56.100 -0.180 0.000 1.084 269 R CB -0.573 29.535 30.300 -0.320 0.000 1.105 269 R HN 0.327 nan 8.270 nan 0.000 0.515 270 D N 0.473 120.828 120.400 -0.075 0.000 2.723 270 D HA -0.122 4.520 4.640 0.003 0.000 0.236 270 D C -0.805 175.449 176.300 -0.077 0.000 1.138 270 D CA 0.761 54.718 54.000 -0.072 0.000 0.676 270 D CB -1.371 39.395 40.800 -0.057 0.000 1.069 270 D HN 0.000 nan 8.370 nan 0.000 0.430 271 V N 0.308 120.177 119.914 -0.075 0.000 2.483 271 V HA 0.425 4.546 4.120 0.003 0.000 0.297 271 V C 0.453 176.517 176.094 -0.049 0.000 1.027 271 V CA -0.926 61.353 62.300 -0.035 0.000 0.855 271 V CB 2.450 34.280 31.823 0.012 0.000 0.995 271 V HN -0.022 nan 8.190 nan 0.000 0.424 272 V N 4.801 124.677 119.914 -0.062 0.000 2.394 272 V HA 0.236 4.358 4.120 0.003 0.000 0.282 272 V C 0.524 176.674 176.094 0.093 0.000 1.031 272 V CA -0.282 61.981 62.300 -0.062 0.000 0.881 272 V CB 1.165 32.926 31.823 -0.103 0.000 0.982 272 V HN 0.886 nan 8.190 nan 0.000 0.451 273 Y N 4.314 124.623 120.300 0.015 0.000 2.243 273 Y HA 0.025 4.576 4.550 0.003 0.000 0.293 273 Y C 1.947 177.826 175.900 -0.035 0.000 1.124 273 Y CA 1.355 59.458 58.100 0.005 0.000 1.159 273 Y CB 0.045 38.490 38.460 -0.026 0.000 1.008 273 Y HN 0.686 nan 8.280 nan 0.000 0.527 274 R N -0.476 119.977 120.500 -0.078 0.000 3.922 274 R HA -0.234 4.107 4.340 0.003 0.000 0.447 274 R C -0.577 175.557 176.300 -0.277 0.000 1.035 274 R CA 1.220 57.231 56.100 -0.149 0.000 1.289 274 R CB -1.832 28.400 30.300 -0.113 0.000 1.906 274 R HN 0.418 nan 8.270 nan 0.000 0.540 275 D N 0.082 120.203 120.400 -0.464 0.000 3.007 275 D HA 0.161 4.803 4.640 0.003 0.000 0.363 275 D C -0.389 175.787 176.300 -0.207 0.000 1.474 275 D CA -0.303 53.442 54.000 -0.424 0.000 0.767 275 D CB 0.323 40.785 40.800 -0.563 0.000 1.227 275 D HN 0.037 nan 8.370 nan 0.000 0.471 276 I N 2.640 123.235 120.570 0.042 0.000 2.664 276 I HA 0.086 4.257 4.170 0.003 0.000 0.284 276 I C 0.732 176.681 176.117 -0.280 0.000 1.154 276 I CA 0.782 62.121 61.300 0.065 0.000 1.402 276 I CB -0.377 37.682 38.000 0.098 0.000 1.395 276 I HN 0.247 nan 8.210 nan 0.000 0.545 277 K N 4.879 125.077 120.400 -0.337 0.000 2.615 277 K HA 0.426 4.748 4.320 0.003 0.000 0.291 277 K C -0.005 176.477 176.600 -0.197 0.000 1.017 277 K CA -0.926 54.985 56.287 -0.627 0.000 0.882 277 K CB 0.994 32.757 32.500 -1.228 0.000 1.522 277 K HN 0.135 nan 8.250 nan 0.000 0.412 278 L N 0.560 121.759 121.223 -0.040 0.000 2.131 278 L HA -0.161 4.180 4.340 0.003 0.000 0.210 278 L C 1.693 178.603 176.870 0.067 0.000 1.092 278 L CA 1.552 56.446 54.840 0.091 0.000 0.759 278 L CB -0.431 41.773 42.059 0.242 0.000 0.903 278 L HN 0.725 nan 8.230 nan 0.000 0.435 279 E N -0.046 120.117 120.200 -0.061 0.000 2.152 279 E HA -0.127 4.224 4.350 0.003 0.000 0.192 279 E C 1.382 177.964 176.600 -0.031 0.000 0.983 279 E CA 0.752 57.124 56.400 -0.047 0.000 0.818 279 E CB -0.040 29.557 29.700 -0.173 0.000 0.758 279 E HN 0.373 nan 8.360 nan 0.000 0.467 280 N N -0.158 118.498 118.700 -0.074 0.000 2.270 280 N HA 0.103 4.844 4.740 0.003 0.000 0.198 280 N C -0.654 174.824 175.510 -0.053 0.000 1.117 280 N CA 0.220 53.233 53.050 -0.061 0.000 0.845 280 N CB 0.494 38.945 38.487 -0.059 0.000 0.980 280 N HN 0.101 nan 8.380 nan 0.000 0.486 281 L N 1.033 122.236 121.223 -0.033 0.000 2.295 281 L HA 0.448 4.790 4.340 0.003 0.000 0.281 281 L C -0.045 176.813 176.870 -0.020 0.000 1.018 281 L CA -0.112 54.705 54.840 -0.040 0.000 0.841 281 L CB 1.000 43.031 42.059 -0.046 0.000 1.218 281 L HN -0.152 nan 8.230 nan 0.000 0.424 282 M N 3.334 122.930 119.600 -0.006 0.000 2.753 282 M HA 0.603 5.085 4.480 0.003 0.000 0.299 282 M C -0.830 175.472 176.300 0.004 0.000 1.219 282 M CA -0.764 54.541 55.300 0.007 0.000 0.900 282 M CB 2.430 35.054 32.600 0.041 0.000 1.628 282 M HN 0.357 nan 8.290 nan 0.000 0.502 283 L N 0.889 122.118 121.223 0.009 0.000 2.365 283 L HA 0.392 4.733 4.340 0.003 0.000 0.273 283 L C -0.723 176.175 176.870 0.047 0.000 1.000 283 L CA -0.993 53.865 54.840 0.031 0.000 0.819 283 L CB 1.824 43.882 42.059 -0.002 0.000 1.284 283 L HN 0.686 nan 8.230 nan 0.000 0.418 284 D N 0.731 121.189 120.400 0.097 0.000 2.433 284 D HA 0.098 4.740 4.640 0.003 0.000 0.255 284 D C 0.929 177.263 176.300 0.057 0.000 1.226 284 D CA -0.715 53.335 54.000 0.083 0.000 1.015 284 D CB 0.682 41.567 40.800 0.141 0.000 1.091 284 D HN 0.566 nan 8.370 nan 0.000 0.527 285 K N -0.639 119.788 120.400 0.046 0.000 2.211 285 K HA -0.205 4.117 4.320 0.003 0.000 0.204 285 K C 0.522 177.130 176.600 0.013 0.000 1.047 285 K CA 1.465 57.773 56.287 0.034 0.000 0.935 285 K CB -0.203 32.324 32.500 0.044 0.000 0.728 285 K HN 0.285 nan 8.250 nan 0.000 0.452 286 D N -0.088 120.344 120.400 0.053 0.000 2.305 286 D HA 0.025 4.667 4.640 0.003 0.000 0.206 286 D C 1.120 177.371 176.300 -0.082 0.000 0.974 286 D CA 1.311 55.328 54.000 0.028 0.000 0.871 286 D CB 0.684 41.590 40.800 0.178 0.000 0.947 286 D HN 0.567 nan 8.370 nan 0.000 0.516 287 G N 0.579 109.358 108.800 -0.034 0.000 2.159 287 G HA2 -0.165 3.796 3.960 0.003 0.000 0.170 287 G HA3 -0.165 3.796 3.960 0.003 0.000 0.170 287 G C 0.100 175.038 174.900 0.063 0.000 1.007 287 G CA -0.515 44.555 45.100 -0.050 0.000 0.672 287 G HN 0.304 nan 8.290 nan 0.000 0.507 288 H N 0.184 119.392 119.070 0.230 0.000 2.505 288 H HA 0.388 4.946 4.556 0.002 0.000 0.351 288 H C 0.951 176.372 175.328 0.156 0.000 1.151 288 H CA -0.300 55.904 56.048 0.261 0.000 1.339 288 H CB 1.121 31.073 29.762 0.317 0.000 1.483 288 H HN 0.031 nan 8.280 nan 0.000 0.558 289 I N 2.296 122.948 120.570 0.137 0.000 2.752 289 I HA -0.076 4.096 4.170 0.003 0.000 0.287 289 I C 0.623 176.842 176.117 0.170 0.000 1.188 289 I CA 0.496 61.816 61.300 0.033 0.000 1.427 289 I CB 0.111 38.029 38.000 -0.137 0.000 1.365 289 I HN 0.277 nan 8.210 nan 0.000 0.585 290 K N 7.386 127.859 120.400 0.120 0.000 2.656 290 K HA 0.460 4.782 4.320 0.003 0.000 0.241 290 K C -0.569 176.081 176.600 0.083 0.000 0.967 290 K CA -0.562 55.818 56.287 0.156 0.000 0.946 290 K CB 1.689 34.281 32.500 0.154 0.000 1.164 290 K HN 0.437 nan 8.250 nan 0.000 0.459 291 I N 2.547 123.153 120.570 0.060 0.000 2.648 291 I HA 0.034 4.206 4.170 0.003 0.000 0.284 291 I C 0.534 176.603 176.117 -0.080 0.000 1.153 291 I CA 0.704 61.941 61.300 -0.104 0.000 1.426 291 I CB 0.485 38.306 38.000 -0.298 0.000 1.381 291 I HN 0.418 nan 8.210 nan 0.000 0.571 292 T N 2.557 117.001 114.554 -0.184 0.000 2.901 292 T HA 0.349 4.701 4.350 0.003 0.000 0.293 292 T C -0.768 173.773 174.700 -0.265 0.000 1.084 292 T CA -0.681 61.354 62.100 -0.108 0.000 1.008 292 T CB 1.667 70.539 68.868 0.008 0.000 1.170 292 T HN 0.692 nan 8.240 nan 0.000 0.509 293 D N -0.026 120.281 120.400 -0.155 0.000 4.621 293 D HA -0.165 4.477 4.640 0.003 0.000 0.241 293 D C -0.916 175.225 176.300 -0.264 0.000 1.065 293 D CA 0.264 54.166 54.000 -0.162 0.000 1.247 293 D CB -1.110 39.595 40.800 -0.158 0.000 0.793 293 D HN 0.555 nan 8.370 nan 0.000 0.391 294 F N 1.080 121.026 119.950 -0.006 0.000 2.750 294 F HA 0.409 4.937 4.527 0.002 0.000 0.297 294 F C 2.095 177.870 175.800 -0.042 0.000 1.138 294 F CA 0.031 58.059 58.000 0.048 0.000 1.346 294 F CB 0.921 39.978 39.000 0.094 0.000 0.965 294 F HN 0.382 nan 8.300 nan 0.000 0.514 295 G N -0.247 108.556 108.800 0.005 0.000 3.026 295 G HA2 0.116 4.078 3.960 0.003 0.000 0.208 295 G HA3 0.116 4.078 3.960 0.003 0.000 0.208 295 G C 0.961 175.835 174.900 -0.043 0.000 1.169 295 G CA 0.255 45.367 45.100 0.019 0.000 0.788 295 G HN 0.409 nan 8.290 nan 0.000 0.533 296 L N 0.301 121.440 121.223 -0.141 0.000 3.122 296 L HA 0.292 4.633 4.340 0.003 0.000 0.274 296 L C 0.250 177.072 176.870 -0.080 0.000 1.222 296 L CA -0.671 54.063 54.840 -0.176 0.000 1.028 296 L CB 0.598 42.470 42.059 -0.313 0.000 1.386 296 L HN -0.013 nan 8.230 nan 0.000 0.578 297 C N 1.383 120.685 119.300 0.004 0.000 2.653 297 C HA 0.234 4.695 4.460 0.003 0.000 0.421 297 C C 0.791 175.832 174.990 0.085 0.000 1.334 297 C CA -0.101 58.961 59.018 0.072 0.000 1.885 297 C CB 0.227 28.076 27.740 0.181 0.000 2.645 297 C HN 0.204 nan 8.230 nan 0.000 0.601 298 K N 2.295 122.728 120.400 0.054 0.000 2.207 298 K HA 0.495 4.816 4.320 0.003 0.000 0.255 298 K C -0.396 176.207 176.600 0.005 0.000 0.941 298 K CA -0.111 56.193 56.287 0.029 0.000 0.825 298 K CB 0.843 33.347 32.500 0.007 0.000 1.119 298 K HN 0.732 nan 8.250 nan 0.000 0.430 299 E N 0.601 120.797 120.200 -0.006 0.000 2.243 299 E HA 0.494 4.845 4.350 0.003 0.000 0.260 299 E C -0.035 176.544 176.600 -0.036 0.000 0.985 299 E CA -0.328 56.060 56.400 -0.020 0.000 0.858 299 E CB 1.345 31.037 29.700 -0.013 0.000 1.210 299 E HN 0.739 nan 8.360 nan 0.000 0.411 300 G N 1.107 109.883 108.800 -0.041 0.000 2.160 300 G HA2 -0.210 3.751 3.960 0.003 0.000 0.251 300 G HA3 -0.210 3.751 3.960 0.003 0.000 0.251 300 G C -0.103 174.765 174.900 -0.053 0.000 1.008 300 G CA -0.155 44.919 45.100 -0.043 0.000 0.724 300 G HN 0.253 nan 8.290 nan 0.000 0.514 301 I N 2.220 122.749 120.570 -0.067 0.000 2.306 301 I HA 0.441 4.612 4.170 0.003 0.000 0.288 301 I C 0.886 176.951 176.117 -0.085 0.000 1.036 301 I CA -0.591 60.659 61.300 -0.083 0.000 1.221 301 I CB 0.354 38.290 38.000 -0.107 0.000 1.385 301 I HN 0.330 nan 8.210 nan 0.000 0.472 302 S N 3.386 119.051 115.700 -0.059 0.000 2.766 302 S HA 0.402 4.874 4.470 0.003 0.000 0.307 302 S C -0.322 174.264 174.600 -0.024 0.000 1.121 302 S CA -0.901 57.275 58.200 -0.039 0.000 0.980 302 S CB 1.719 64.905 63.200 -0.024 0.000 1.159 302 S HN 0.525 nan 8.310 nan 0.000 0.546 303 D N 0.081 120.483 120.400 0.003 0.000 2.554 303 D HA 0.365 5.007 4.640 0.003 0.000 0.251 303 D C 1.398 177.705 176.300 0.011 0.000 1.213 303 D CA 2.180 56.194 54.000 0.023 0.000 0.900 303 D CB -0.608 40.216 40.800 0.039 0.000 1.135 303 D HN 1.043 nan 8.370 nan 0.000 0.522 304 G N 2.462 111.268 108.800 0.010 0.000 2.313 304 G HA2 -0.159 3.802 3.960 0.003 0.000 0.215 304 G HA3 -0.159 3.802 3.960 0.003 0.000 0.215 304 G C 0.586 175.474 174.900 -0.020 0.000 1.023 304 G CA 0.194 45.294 45.100 0.001 0.000 0.626 304 G HN 1.012 nan 8.290 nan 0.000 0.503 305 A N 0.655 123.455 122.820 -0.034 0.000 2.448 305 A HA 0.652 4.974 4.320 0.003 0.000 0.239 305 A C 0.910 178.444 177.584 -0.084 0.000 1.080 305 A CA 1.830 53.833 52.037 -0.057 0.000 0.779 305 A CB 0.134 19.097 19.000 -0.061 0.000 1.026 305 A HN 1.989 nan 8.150 nan 0.000 0.499 306 T N -1.186 113.298 114.554 -0.117 0.000 2.907 306 T HA 0.791 5.142 4.350 0.003 0.000 0.290 306 T C -0.365 174.170 174.700 -0.274 0.000 1.066 306 T CA -0.783 61.203 62.100 -0.190 0.000 1.012 306 T CB 1.197 69.969 68.868 -0.160 0.000 1.184 306 T HN 0.589 nan 8.240 nan 0.000 0.522 307 M N 0.688 119.981 119.600 -0.511 0.000 2.550 307 M HA 0.545 5.026 4.480 0.003 0.000 0.292 307 M C -0.694 175.229 176.300 -0.628 0.000 1.221 307 M CA -0.811 54.149 55.300 -0.566 0.000 0.873 307 M CB 2.973 35.189 32.600 -0.639 0.000 1.727 307 M HN 0.615 nan 8.290 nan 0.000 0.459 311 C N 2.342 121.441 119.300 -0.335 0.000 3.291 311 C HA 1.087 5.548 4.460 0.003 0.000 0.316 311 C C 0.221 174.973 174.990 -0.398 0.000 1.391 311 C CA 0.038 58.845 59.018 -0.352 0.000 1.394 311 C CB 1.267 28.881 27.740 -0.211 0.000 1.744 311 C HN 1.857 nan 8.230 nan 0.000 0.461 312 G N 0.700 109.298 108.800 -0.336 0.000 2.247 312 G HA2 0.433 4.394 3.960 0.003 0.000 0.229 312 G HA3 0.433 4.394 3.960 0.003 0.000 0.229 312 G C -0.919 173.850 174.900 -0.218 0.000 1.345 312 G CA 0.097 45.030 45.100 -0.277 0.000 1.100 312 G HN 1.310 nan 8.290 nan 0.000 0.473 313 T N 2.658 117.135 114.554 -0.128 0.000 2.812 313 T HA 0.598 4.949 4.350 0.003 0.000 0.282 313 T C -1.619 173.120 174.700 0.064 0.000 0.990 313 T CA -0.688 61.395 62.100 -0.027 0.000 0.960 313 T CB 2.555 71.432 68.868 0.014 0.000 0.948 313 T HN 0.238 nan 8.240 nan 0.000 0.438 314 P HA -0.161 nan 4.420 nan 0.000 0.217 314 P C 1.125 178.538 177.300 0.188 0.000 1.162 314 P CA 1.292 64.427 63.100 0.059 0.000 0.901 314 P CB 0.260 31.753 31.700 -0.345 0.000 0.793 315 E N -2.546 117.763 120.200 0.182 0.000 2.333 315 E HA -0.149 4.202 4.350 0.003 0.000 0.198 315 E C 1.182 177.823 176.600 0.067 0.000 1.007 315 E CA 1.003 57.485 56.400 0.137 0.000 0.845 315 E CB -0.619 29.140 29.700 0.098 0.000 0.766 315 E HN 0.482 nan 8.360 nan 0.000 0.507 316 Y N -0.570 119.833 120.300 0.172 0.000 2.467 316 Y HA 0.254 4.806 4.550 0.003 0.000 0.250 316 Y C 0.271 176.339 175.900 0.280 0.000 1.155 316 Y CA -0.419 57.820 58.100 0.231 0.000 1.249 316 Y CB 0.411 38.944 38.460 0.121 0.000 1.146 316 Y HN -0.122 nan 8.280 nan 0.000 0.524 317 L N 1.246 122.609 121.223 0.232 0.000 2.499 317 L HA 0.165 4.507 4.340 0.003 0.000 0.273 317 L C 0.779 177.515 176.870 -0.223 0.000 1.195 317 L CA -0.454 54.359 54.840 -0.045 0.000 0.882 317 L CB 0.307 42.242 42.059 -0.206 0.000 1.133 317 L HN 0.129 nan 8.230 nan 0.000 0.483 318 A N 5.825 128.300 122.820 -0.576 0.000 2.407 318 A HA 0.321 4.643 4.320 0.003 0.000 0.248 318 A C -1.528 175.524 177.584 -0.888 0.000 1.082 318 A CA -1.151 50.099 52.037 -1.312 0.000 0.785 318 A CB 0.098 18.570 19.000 -0.881 0.000 1.020 318 A HN 0.613 nan 8.150 nan 0.000 0.489 319 P HA -0.190 nan 4.420 nan 0.000 0.218 319 P C 1.301 178.382 177.300 -0.365 0.000 1.148 319 P CA 1.553 64.320 63.100 -0.556 0.000 0.822 319 P CB 0.108 31.512 31.700 -0.493 0.000 0.784 320 E N 0.061 120.059 120.200 -0.337 0.000 2.150 320 E HA -0.098 4.254 4.350 0.003 0.000 0.193 320 E C 1.752 178.245 176.600 -0.179 0.000 0.985 320 E CA 1.244 57.531 56.400 -0.189 0.000 0.814 320 E CB -1.424 28.217 29.700 -0.098 0.000 0.752 320 E HN 0.097 nan 8.360 nan 0.000 0.466 321 V N 1.729 121.450 119.914 -0.322 0.000 2.594 321 V HA -0.182 3.940 4.120 0.003 0.000 0.253 321 V C 2.394 178.412 176.094 -0.127 0.000 1.069 321 V CA 1.219 63.316 62.300 -0.337 0.000 1.082 321 V CB -0.584 30.893 31.823 -0.578 0.000 0.680 321 V HN 0.217 nan 8.190 nan 0.000 0.469 322 L N -0.245 120.850 121.223 -0.214 0.000 2.645 322 L HA 0.149 4.490 4.340 0.003 0.000 0.235 322 L C 0.766 177.516 176.870 -0.200 0.000 1.150 322 L CA 0.392 55.091 54.840 -0.234 0.000 0.911 322 L CB -0.364 41.515 42.059 -0.301 0.000 1.077 322 L HN 0.440 nan 8.230 nan 0.000 0.438 323 E N -0.995 119.116 120.200 -0.148 0.000 2.299 323 E HA 0.273 4.624 4.350 0.003 0.000 0.260 323 E C -0.852 175.691 176.600 -0.094 0.000 0.944 323 E CA -1.063 55.268 56.400 -0.114 0.000 0.815 323 E CB 1.285 30.935 29.700 -0.083 0.000 1.252 323 E HN -0.052 nan 8.360 nan 0.000 0.418 324 D N 0.800 121.151 120.400 -0.081 0.000 2.384 324 D HA 0.060 4.701 4.640 0.003 0.000 0.244 324 D C 0.649 176.934 176.300 -0.025 0.000 1.251 324 D CA 0.197 54.157 54.000 -0.066 0.000 0.961 324 D CB 0.322 41.085 40.800 -0.063 0.000 1.116 324 D HN 0.394 nan 8.370 nan 0.000 0.484 325 N N -0.226 118.462 118.700 -0.020 0.000 1.243 325 N HA -0.214 4.527 4.740 0.003 0.000 0.121 325 N C -1.142 174.380 175.510 0.020 0.000 0.850 325 N CA 1.613 54.657 53.050 -0.010 0.000 0.883 325 N CB -0.772 37.704 38.487 -0.017 0.000 1.027 325 N HN 0.615 nan 8.380 nan 0.000 0.616 326 D N -0.905 119.495 120.400 0.001 0.000 2.374 326 D HA 0.595 5.237 4.640 0.003 0.000 0.239 326 D C -0.495 175.818 176.300 0.021 0.000 0.991 326 D CA -0.358 53.611 54.000 -0.051 0.000 0.960 326 D CB 0.628 41.342 40.800 -0.144 0.000 1.284 326 D HN 0.648 nan 8.370 nan 0.000 0.512 327 Y N -2.607 117.676 120.300 -0.029 0.000 2.638 327 Y HA 0.822 5.373 4.550 0.002 0.000 0.339 327 Y C 0.048 175.933 175.900 -0.025 0.000 1.084 327 Y CA -1.388 56.693 58.100 -0.032 0.000 1.068 327 Y CB 1.159 39.591 38.460 -0.046 0.000 1.294 327 Y HN 0.580 nan 8.280 nan 0.000 0.480 328 G N 0.053 108.947 108.800 0.158 0.000 3.075 328 G HA2 0.396 4.358 3.960 0.003 0.000 0.253 328 G HA3 0.396 4.358 3.960 0.003 0.000 0.253 328 G C -0.042 174.936 174.900 0.130 0.000 1.353 328 G CA -1.028 44.112 45.100 0.068 0.000 1.051 328 G HN 0.927 nan 8.290 nan 0.000 0.553 329 R N -1.256 119.270 120.500 0.043 0.000 2.237 329 R HA 0.145 4.487 4.340 0.003 0.000 0.219 329 R C 2.023 178.382 176.300 0.098 0.000 1.080 329 R CA 1.360 57.441 56.100 -0.030 0.000 0.995 329 R CB -0.343 29.810 30.300 -0.244 0.000 0.875 329 R HN 0.339 nan 8.270 nan 0.000 0.462 330 A N 2.087 125.033 122.820 0.210 0.000 2.131 330 A HA -0.102 4.220 4.320 0.003 0.000 0.220 330 A C 2.378 180.124 177.584 0.270 0.000 1.158 330 A CA 1.395 53.638 52.037 0.343 0.000 0.665 330 A CB -0.591 18.605 19.000 0.326 0.000 0.795 330 A HN 0.355 nan 8.150 nan 0.000 0.460 331 V N -1.746 118.268 119.914 0.167 0.000 2.453 331 V HA -0.293 3.828 4.120 0.003 0.000 0.252 331 V C 1.732 177.922 176.094 0.159 0.000 1.068 331 V CA 2.550 64.920 62.300 0.116 0.000 1.070 331 V CB -0.907 30.910 31.823 -0.011 0.000 0.664 331 V HN 0.416 nan 8.190 nan 0.000 0.461 332 D N -0.111 120.317 120.400 0.047 0.000 2.144 332 D HA -0.135 4.506 4.640 0.003 0.000 0.199 332 D C 1.809 178.069 176.300 -0.066 0.000 0.984 332 D CA 1.912 55.867 54.000 -0.074 0.000 0.834 332 D CB -0.362 40.296 40.800 -0.236 0.000 0.955 332 D HN 0.767 nan 8.370 nan 0.000 0.465 333 W N 0.329 121.770 121.300 0.234 0.000 2.418 333 W HA -0.049 4.613 4.660 0.003 0.000 0.292 333 W C 2.390 179.040 176.519 0.218 0.000 1.213 333 W CA -0.340 57.114 57.345 0.182 0.000 1.283 333 W CB -0.470 29.087 29.460 0.161 0.000 1.119 333 W HN 0.048 nan 8.180 nan 0.000 0.542 334 W N 1.721 123.196 121.300 0.291 0.000 2.338 334 W HA -0.182 4.479 4.660 0.002 0.000 0.304 334 W C 1.912 178.549 176.519 0.197 0.000 1.212 334 W CA 2.364 59.832 57.345 0.205 0.000 1.264 334 W CB -0.995 28.551 29.460 0.143 0.000 1.142 334 W HN -0.020 nan 8.180 nan 0.000 0.512 335 G N 1.545 110.580 108.800 0.393 0.000 2.446 335 G HA2 -0.329 3.632 3.960 0.003 0.000 0.217 335 G HA3 -0.329 3.632 3.960 0.003 0.000 0.217 335 G C 1.398 176.429 174.900 0.218 0.000 1.168 335 G CA 1.224 46.512 45.100 0.314 0.000 0.771 335 G HN 0.297 nan 8.290 nan 0.000 0.551 336 L N 1.788 123.131 121.223 0.200 0.000 2.012 336 L HA 0.065 4.406 4.340 0.003 0.000 0.210 336 L C 2.815 179.771 176.870 0.144 0.000 1.073 336 L CA 2.504 57.464 54.840 0.201 0.000 0.748 336 L CB -1.133 41.110 42.059 0.307 0.000 0.891 336 L HN 0.183 nan 8.230 nan 0.000 0.431 337 G N -0.948 107.901 108.800 0.080 0.000 2.513 337 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 337 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 337 G C 1.532 176.371 174.900 -0.102 0.000 1.160 337 G CA 1.400 46.466 45.100 -0.058 0.000 0.767 337 G HN 0.376 nan 8.290 nan 0.000 0.571 338 V N 1.158 120.972 119.914 -0.167 0.000 2.295 338 V HA -0.193 3.928 4.120 0.003 0.000 0.246 338 V C 3.194 179.322 176.094 0.057 0.000 1.049 338 V CA 1.834 64.042 62.300 -0.154 0.000 1.024 338 V CB -0.529 31.167 31.823 -0.212 0.000 0.648 338 V HN 0.442 nan 8.190 nan 0.000 0.447 339 V N -2.455 117.577 119.914 0.196 0.000 2.358 339 V HA -0.235 3.886 4.120 0.003 0.000 0.246 339 V C 2.360 178.555 176.094 0.168 0.000 1.047 339 V CA 1.865 64.301 62.300 0.227 0.000 1.035 339 V CB -0.778 31.186 31.823 0.234 0.000 0.658 339 V HN 0.358 nan 8.190 nan 0.000 0.452 340 M N -0.494 119.188 119.600 0.136 0.000 2.117 340 M HA -0.117 4.365 4.480 0.003 0.000 0.262 340 M C 2.347 178.679 176.300 0.054 0.000 1.065 340 M CA 2.313 57.667 55.300 0.090 0.000 1.114 340 M CB -1.332 31.279 32.600 0.019 0.000 1.361 340 M HN 0.611 nan 8.290 nan 0.000 0.408 341 Y N 1.492 121.754 120.300 -0.063 0.000 2.128 341 Y HA -0.240 4.312 4.550 0.002 0.000 0.284 341 Y C 2.253 178.112 175.900 -0.068 0.000 1.154 341 Y CA 2.044 60.096 58.100 -0.080 0.000 1.149 341 Y CB -0.244 38.124 38.460 -0.152 0.000 0.976 341 Y HN 0.340 nan 8.280 nan 0.000 0.505 342 E N -0.486 119.804 120.200 0.150 0.000 2.077 342 E HA -0.252 4.099 4.350 0.003 0.000 0.193 342 E C 2.208 178.787 176.600 -0.034 0.000 0.989 342 E CA 1.624 58.060 56.400 0.060 0.000 0.800 342 E CB -0.227 29.522 29.700 0.082 0.000 0.746 342 E HN 0.560 nan 8.360 nan 0.000 0.452 343 M N -0.439 119.178 119.600 0.028 0.000 2.175 343 M HA -0.120 4.362 4.480 0.003 0.000 0.264 343 M C 2.128 178.434 176.300 0.011 0.000 1.063 343 M CA 1.377 56.713 55.300 0.061 0.000 1.119 343 M CB 0.010 32.806 32.600 0.327 0.000 1.377 343 M HN 0.163 nan 8.290 nan 0.000 0.415 344 M N -1.980 117.595 119.600 -0.042 0.000 2.534 344 M HA -0.015 4.466 4.480 0.003 0.000 0.263 344 M C 1.562 177.756 176.300 -0.177 0.000 1.152 344 M CA 0.550 55.801 55.300 -0.080 0.000 1.145 344 M CB 0.307 32.850 32.600 -0.095 0.000 1.333 344 M HN 0.305 nan 8.290 nan 0.000 0.477 345 C N 0.062 119.182 119.300 -0.300 0.000 3.070 345 C HA 0.410 4.871 4.460 0.003 0.000 0.280 345 C C 1.690 176.553 174.990 -0.213 0.000 1.264 345 C CA 0.037 58.843 59.018 -0.355 0.000 1.690 345 C CB -0.568 26.686 27.740 -0.811 0.000 2.049 345 C HN 0.819 nan 8.230 nan 0.000 0.636 346 G N 2.172 110.870 108.800 -0.170 0.000 2.153 346 G HA2 -0.258 3.704 3.960 0.003 0.000 0.252 346 G HA3 -0.258 3.704 3.960 0.003 0.000 0.252 346 G C 0.020 174.865 174.900 -0.092 0.000 0.994 346 G CA 0.758 45.774 45.100 -0.140 0.000 0.698 346 G HN 0.813 nan 8.290 nan 0.000 0.521 347 R N -1.771 118.704 120.500 -0.041 0.000 2.716 347 R HA 0.706 5.047 4.340 0.003 0.000 0.271 347 R C -0.316 176.030 176.300 0.077 0.000 1.028 347 R CA -1.336 54.761 56.100 -0.005 0.000 0.883 347 R CB 0.707 31.005 30.300 -0.004 0.000 1.250 347 R HN 0.128 nan 8.270 nan 0.000 0.465 348 L N 1.857 123.070 121.223 -0.018 0.000 2.483 348 L HA 0.165 4.506 4.340 0.003 0.000 0.275 348 L C -1.149 175.584 176.870 -0.228 0.000 1.220 348 L CA -1.574 53.207 54.840 -0.098 0.000 0.833 348 L CB 0.648 42.643 42.059 -0.108 0.000 1.102 348 L HN 0.632 nan 8.230 nan 0.000 0.490 349 P HA -0.093 nan 4.420 nan 0.000 0.221 349 P C -0.328 176.241 177.300 -1.219 0.000 1.150 349 P CA 1.303 63.536 63.100 -1.445 0.000 0.800 349 P CB 0.195 30.733 31.700 -1.936 0.000 0.787 350 F N -1.492 118.347 119.950 -0.185 0.000 2.578 350 F HA 0.569 5.098 4.527 0.002 0.000 0.311 350 F C -0.447 175.391 175.800 0.064 0.000 1.094 350 F CA -1.235 56.734 58.000 -0.051 0.000 0.923 350 F CB 1.493 40.479 39.000 -0.023 0.000 1.230 350 F HN -0.256 nan 8.300 nan 0.000 0.450 351 Y N 2.455 122.814 120.300 0.098 0.000 2.482 351 Y HA 0.551 5.102 4.550 0.002 0.000 0.334 351 Y C -1.700 174.218 175.900 0.030 0.000 1.091 351 Y CA -1.045 57.082 58.100 0.044 0.000 1.027 351 Y CB 1.777 40.243 38.460 0.009 0.000 1.306 351 Y HN 0.726 nan 8.280 nan 0.000 0.446 352 N N 3.872 122.031 118.700 -0.901 0.000 2.516 352 N HA 0.083 4.824 4.740 0.003 0.000 0.268 352 N C -0.296 174.679 175.510 -0.893 0.000 1.096 352 N CA -0.132 52.438 53.050 -0.800 0.000 0.954 352 N CB 2.006 40.293 38.487 -0.334 0.000 1.676 352 N HN 0.944 nan 8.380 nan 0.000 0.490 353 Q N 0.303 119.705 119.800 -0.663 0.000 2.297 353 Q HA -0.001 4.340 4.340 0.003 0.000 0.204 353 Q C -0.278 175.538 176.000 -0.307 0.000 0.962 353 Q CA 0.923 56.507 55.803 -0.364 0.000 0.879 353 Q CB 0.096 28.750 28.738 -0.140 0.000 0.947 353 Q HN 0.356 nan 8.270 nan 0.000 0.462 354 D N 0.601 120.835 120.400 -0.277 0.000 2.336 354 D HA 0.043 4.685 4.640 0.003 0.000 0.249 354 D C 0.153 176.302 176.300 -0.250 0.000 1.213 354 D CA -0.023 53.833 54.000 -0.240 0.000 0.870 354 D CB 0.505 41.206 40.800 -0.165 0.000 1.076 354 D HN 0.282 nan 8.370 nan 0.000 0.483 355 H N 2.340 121.194 119.070 -0.359 0.000 2.352 355 H HA -0.123 4.434 4.556 0.002 0.000 0.299 355 H C 1.343 176.254 175.328 -0.694 0.000 1.097 355 H CA 1.083 56.711 56.048 -0.699 0.000 1.311 355 H CB 0.640 30.029 29.762 -0.621 0.000 1.377 355 H HN 0.564 nan 8.280 nan 0.000 0.504 356 E N 0.487 120.592 120.200 -0.157 0.000 2.097 356 E HA -0.185 4.166 4.350 0.003 0.000 0.196 356 E C 2.337 178.898 176.600 -0.066 0.000 1.000 356 E CA 0.754 57.132 56.400 -0.038 0.000 0.804 356 E CB 0.089 29.786 29.700 -0.005 0.000 0.740 356 E HN 0.385 nan 8.360 nan 0.000 0.454 357 R N 0.307 120.738 120.500 -0.115 0.000 2.073 357 R HA -0.092 4.250 4.340 0.003 0.000 0.229 357 R C 2.483 178.713 176.300 -0.117 0.000 1.120 357 R CA 0.612 56.653 56.100 -0.100 0.000 0.967 357 R CB -0.667 29.566 30.300 -0.111 0.000 0.862 357 R HN 0.187 nan 8.270 nan 0.000 0.436 358 L N 0.472 121.569 121.223 -0.210 0.000 2.046 358 L HA -0.058 4.283 4.340 0.003 0.000 0.208 358 L C 2.001 178.817 176.870 -0.090 0.000 1.077 358 L CA 1.622 56.343 54.840 -0.199 0.000 0.747 358 L CB -0.668 41.206 42.059 -0.309 0.000 0.896 358 L HN 0.030 nan 8.230 nan 0.000 0.432 359 F N -0.240 119.675 119.950 -0.058 0.000 2.293 359 F HA -0.164 4.364 4.527 0.002 0.000 0.300 359 F C 2.533 178.260 175.800 -0.122 0.000 1.086 359 F CA 0.883 58.829 58.000 -0.090 0.000 1.375 359 F CB -0.178 38.796 39.000 -0.044 0.000 1.045 359 F HN 0.283 nan 8.300 nan 0.000 0.516 360 E N 1.207 121.447 120.200 0.066 0.000 2.072 360 E HA -0.176 4.176 4.350 0.003 0.000 0.191 360 E C 2.237 178.793 176.600 -0.073 0.000 0.985 360 E CA 0.786 57.181 56.400 -0.008 0.000 0.801 360 E CB -0.087 29.607 29.700 -0.009 0.000 0.750 360 E HN 0.414 nan 8.360 nan 0.000 0.452 361 L N 0.646 121.812 121.223 -0.094 0.000 2.017 361 L HA -0.211 4.131 4.340 0.003 0.000 0.208 361 L C 2.562 179.108 176.870 -0.541 0.000 1.073 361 L CA 1.075 55.822 54.840 -0.155 0.000 0.745 361 L CB -0.383 41.670 42.059 -0.010 0.000 0.894 361 L HN 0.269 nan 8.230 nan 0.000 0.432 362 I N -0.396 119.800 120.570 -0.624 0.000 2.208 362 I HA -0.337 3.835 4.170 0.003 0.000 0.245 362 I C 2.374 178.204 176.117 -0.477 0.000 1.097 362 I CA 1.482 62.281 61.300 -0.835 0.000 1.363 362 I CB -0.167 37.641 38.000 -0.320 0.000 1.051 362 I HN 0.233 nan 8.210 nan 0.000 0.413 363 L N -0.770 120.290 121.223 -0.273 0.000 2.179 363 L HA -0.109 4.232 4.340 0.003 0.000 0.208 363 L C 2.282 179.084 176.870 -0.114 0.000 1.096 363 L CA 0.814 55.548 54.840 -0.175 0.000 0.779 363 L CB -0.136 41.849 42.059 -0.123 0.000 0.922 363 L HN 0.261 nan 8.230 nan 0.000 0.443 364 M N -1.768 117.769 119.600 -0.106 0.000 2.838 364 M HA 0.156 4.638 4.480 0.003 0.000 0.251 364 M C 0.700 177.000 176.300 0.000 0.000 1.393 364 M CA 0.261 55.536 55.300 -0.041 0.000 1.196 364 M CB -0.507 32.075 32.600 -0.030 0.000 1.276 364 M HN -0.096 nan 8.290 nan 0.000 0.541 365 E N 3.319 123.521 120.200 0.002 0.000 2.354 365 E HA 0.104 4.455 4.350 0.003 0.000 0.269 365 E C -0.371 176.365 176.600 0.225 0.000 1.036 365 E CA 0.016 56.487 56.400 0.117 0.000 0.876 365 E CB 0.699 30.517 29.700 0.196 0.000 1.009 365 E HN 0.305 nan 8.360 nan 0.000 0.416 366 E N 4.408 124.704 120.200 0.159 0.000 2.242 366 E HA 0.277 4.629 4.350 0.003 0.000 0.275 366 E C 0.126 176.741 176.600 0.026 0.000 1.002 366 E CA -0.795 55.678 56.400 0.123 0.000 0.841 366 E CB 0.898 30.636 29.700 0.063 0.000 1.109 366 E HN 0.573 nan 8.360 nan 0.000 0.394 367 I N -0.304 120.201 120.570 -0.108 0.000 2.696 367 I HA 0.329 4.500 4.170 0.003 0.000 0.284 367 I C -0.229 175.578 176.117 -0.518 0.000 1.129 367 I CA -0.731 60.305 61.300 -0.439 0.000 1.410 367 I CB 0.611 38.239 38.000 -0.620 0.000 1.399 367 I HN 0.458 nan 8.210 nan 0.000 0.579 368 R N 4.086 124.295 120.500 -0.486 0.000 2.720 368 R HA 0.711 5.052 4.340 0.003 0.000 0.272 368 R C -1.527 174.468 176.300 -0.509 0.000 0.991 368 R CA -0.594 55.272 56.100 -0.390 0.000 1.010 368 R CB 1.781 31.993 30.300 -0.147 0.000 1.141 368 R HN 0.512 nan 8.270 nan 0.000 0.494 369 F N 0.578 120.552 119.950 0.039 0.000 2.565 369 F HA 0.385 4.913 4.527 0.003 0.000 0.313 369 F C -1.877 173.895 175.800 -0.047 0.000 1.091 369 F CA -2.796 55.190 58.000 -0.023 0.000 0.915 369 F CB 1.077 40.062 39.000 -0.025 0.000 1.208 369 F HN 0.269 nan 8.300 nan 0.000 0.453 370 P HA 0.185 nan 4.420 nan 0.000 0.264 370 P C 0.666 177.998 177.300 0.053 0.000 1.183 370 P CA -0.076 63.048 63.100 0.039 0.000 0.763 370 P CB 0.758 32.449 31.700 -0.016 0.000 0.807 371 R N 0.991 121.512 120.500 0.035 0.000 2.105 371 R HA -0.128 4.213 4.340 0.003 0.000 0.239 371 R C 1.919 178.224 176.300 0.007 0.000 1.135 371 R CA 2.074 58.191 56.100 0.028 0.000 0.967 371 R CB -0.948 29.363 30.300 0.019 0.000 0.861 371 R HN 0.665 nan 8.270 nan 0.000 0.442 372 T N -0.793 113.760 114.554 -0.003 0.000 2.995 372 T HA -0.028 4.323 4.350 0.003 0.000 0.269 372 T C 0.886 175.572 174.700 -0.024 0.000 1.091 372 T CA 0.046 62.138 62.100 -0.014 0.000 1.128 372 T CB -0.146 68.712 68.868 -0.016 0.000 0.891 372 T HN -0.049 nan 8.240 nan 0.000 0.492 373 L N 3.928 125.133 121.223 -0.032 0.000 2.525 373 L HA 0.218 4.559 4.340 0.003 0.000 0.278 373 L C 0.783 177.611 176.870 -0.071 0.000 1.218 373 L CA -0.018 54.786 54.840 -0.060 0.000 0.878 373 L CB 0.304 42.309 42.059 -0.090 0.000 1.127 373 L HN 0.482 nan 8.230 nan 0.000 0.492 374 S N 5.729 121.396 115.700 -0.055 0.000 2.579 374 S HA 0.257 4.728 4.470 0.003 0.000 0.275 374 S C -1.626 172.931 174.600 -0.071 0.000 1.345 374 S CA -0.677 57.499 58.200 -0.040 0.000 1.031 374 S CB 0.461 63.661 63.200 0.000 0.000 0.892 374 S HN 0.639 nan 8.310 nan 0.000 0.529 375 P HA -0.194 nan 4.420 nan 0.000 0.215 375 P C 1.455 178.730 177.300 -0.041 0.000 1.153 375 P CA 1.477 64.540 63.100 -0.061 0.000 0.853 375 P CB -0.112 31.570 31.700 -0.030 0.000 0.788 376 E N 0.694 120.909 120.200 0.025 0.000 2.077 376 E HA -0.155 4.196 4.350 0.003 0.000 0.193 376 E C 2.127 178.791 176.600 0.107 0.000 0.989 376 E CA 1.509 57.986 56.400 0.130 0.000 0.800 376 E CB -1.378 28.425 29.700 0.171 0.000 0.746 376 E HN 0.160 nan 8.360 nan 0.000 0.452 377 A N 2.209 125.060 122.820 0.051 0.000 1.883 377 A HA -0.222 4.099 4.320 0.003 0.000 0.217 377 A C 2.227 179.581 177.584 -0.383 0.000 1.186 377 A CA 2.050 53.962 52.037 -0.209 0.000 0.624 377 A CB -0.514 18.417 19.000 -0.116 0.000 0.822 377 A HN 0.207 nan 8.150 nan 0.000 0.444 378 K N -0.517 119.622 120.400 -0.436 0.000 2.063 378 K HA -0.145 4.177 4.320 0.003 0.000 0.208 378 K C 2.475 178.785 176.600 -0.482 0.000 1.048 378 K CA 1.530 57.327 56.287 -0.816 0.000 0.928 378 K CB -0.262 31.790 32.500 -0.746 0.000 0.713 378 K HN 0.453 nan 8.250 nan 0.000 0.442 379 S N 0.817 116.400 115.700 -0.196 0.000 2.368 379 S HA -0.116 4.355 4.470 0.003 0.000 0.225 379 S C 1.885 176.479 174.600 -0.009 0.000 1.030 379 S CA 0.871 59.076 58.200 0.008 0.000 0.999 379 S CB -0.163 63.139 63.200 0.169 0.000 0.844 379 S HN 0.225 nan 8.310 nan 0.000 0.459 380 L N 1.639 122.698 121.223 -0.274 0.000 1.994 380 L HA 0.071 4.413 4.340 0.003 0.000 0.208 380 L C 2.188 178.894 176.870 -0.274 0.000 1.071 380 L CA 1.736 56.226 54.840 -0.584 0.000 0.745 380 L CB -0.660 40.910 42.059 -0.814 0.000 0.892 380 L HN 0.368 nan 8.230 nan 0.000 0.431 381 L N -0.647 120.447 121.223 -0.215 0.000 2.042 381 L HA -0.216 4.126 4.340 0.003 0.000 0.210 381 L C 2.677 179.618 176.870 0.118 0.000 1.076 381 L CA 1.213 56.051 54.840 -0.003 0.000 0.749 381 L CB -1.016 41.158 42.059 0.192 0.000 0.893 381 L HN 0.400 nan 8.230 nan 0.000 0.432 382 A N 0.294 123.205 122.820 0.152 0.000 1.940 382 A HA -0.135 4.187 4.320 0.003 0.000 0.219 382 A C 2.391 180.062 177.584 0.144 0.000 1.176 382 A CA 1.862 54.028 52.037 0.216 0.000 0.631 382 A CB -1.130 17.983 19.000 0.190 0.000 0.814 382 A HN 0.457 nan 8.150 nan 0.000 0.446 383 G N -0.477 108.378 108.800 0.092 0.000 2.395 383 G HA2 -0.041 3.920 3.960 0.003 0.000 0.214 383 G HA3 -0.041 3.920 3.960 0.003 0.000 0.214 383 G C 1.545 176.509 174.900 0.108 0.000 1.177 383 G CA 0.829 45.990 45.100 0.102 0.000 0.794 383 G HN 0.409 nan 8.290 nan 0.000 0.532 384 L N -0.013 121.247 121.223 0.060 0.000 2.093 384 L HA 0.121 4.462 4.340 0.003 0.000 0.208 384 L C 1.893 178.834 176.870 0.118 0.000 1.085 384 L CA 0.567 55.468 54.840 0.101 0.000 0.755 384 L CB -0.220 41.868 42.059 0.048 0.000 0.904 384 L HN 0.133 nan 8.230 nan 0.000 0.435 385 L N 0.055 121.287 121.223 0.014 0.000 2.851 385 L HA 0.115 4.456 4.340 0.003 0.000 0.237 385 L C 0.216 177.270 176.870 0.306 0.000 1.257 385 L CA -0.324 54.456 54.840 -0.100 0.000 1.061 385 L CB -0.274 41.572 42.059 -0.355 0.000 1.372 385 L HN -0.037 nan 8.230 nan 0.000 0.493 386 K N 1.202 121.807 120.400 0.342 0.000 2.383 386 K HA 0.045 4.367 4.320 0.003 0.000 0.286 386 K C 1.077 177.916 176.600 0.399 0.000 1.051 386 K CA 0.254 56.730 56.287 0.316 0.000 0.974 386 K CB 0.652 33.287 32.500 0.224 0.000 0.968 386 K HN 0.059 nan 8.250 nan 0.000 0.475 387 K N 1.455 122.047 120.400 0.320 0.000 2.097 387 K HA -0.132 4.190 4.320 0.003 0.000 0.206 387 K C 0.236 176.870 176.600 0.056 0.000 1.049 387 K CA 1.027 57.411 56.287 0.162 0.000 0.933 387 K CB 0.004 32.561 32.500 0.094 0.000 0.717 387 K HN 0.593 nan 8.250 nan 0.000 0.442 388 D N 1.073 121.527 120.400 0.090 0.000 2.339 388 D HA 0.017 4.659 4.640 0.003 0.000 0.256 388 D C -1.658 174.701 176.300 0.098 0.000 1.214 388 D CA -2.228 51.812 54.000 0.067 0.000 0.877 388 D CB 1.346 42.186 40.800 0.066 0.000 1.111 388 D HN -0.043 nan 8.370 nan 0.000 0.478 389 P HA -0.087 nan 4.420 nan 0.000 0.225 389 P C 0.930 178.303 177.300 0.122 0.000 1.156 389 P CA 0.719 63.892 63.100 0.122 0.000 0.787 389 P CB 0.495 32.254 31.700 0.099 0.000 0.802 390 K N -0.087 120.367 120.400 0.090 0.000 2.148 390 K HA -0.085 4.236 4.320 0.003 0.000 0.204 390 K C 1.882 178.531 176.600 0.082 0.000 1.050 390 K CA 1.155 57.490 56.287 0.079 0.000 0.942 390 K CB -0.081 32.453 32.500 0.058 0.000 0.724 390 K HN 0.285 nan 8.250 nan 0.000 0.446 391 Q N 0.095 119.949 119.800 0.089 0.000 2.219 391 Q HA 0.085 4.426 4.340 0.003 0.000 0.209 391 Q C -0.008 176.057 176.000 0.110 0.000 0.854 391 Q CA -0.256 55.599 55.803 0.088 0.000 0.960 391 Q CB 0.820 29.607 28.738 0.081 0.000 1.116 391 Q HN 0.105 nan 8.270 nan 0.000 0.500 392 R N 1.122 121.704 120.500 0.136 0.000 2.539 392 R HA 0.175 4.516 4.340 0.003 0.000 0.275 392 R C -0.571 175.800 176.300 0.119 0.000 1.077 392 R CA -0.502 55.699 56.100 0.168 0.000 1.097 392 R CB 0.502 30.948 30.300 0.244 0.000 1.018 392 R HN 0.038 nan 8.270 nan 0.000 0.483 393 L N 4.368 125.647 121.223 0.093 0.000 2.477 393 L HA 0.157 4.499 4.340 0.003 0.000 0.272 393 L C 1.016 177.784 176.870 -0.170 0.000 1.157 393 L CA 1.972 56.810 54.840 -0.003 0.000 0.889 393 L CB 0.823 42.889 42.059 0.013 0.000 1.158 393 L HN 0.993 nan 8.230 nan 0.000 0.473 394 G N 2.876 111.512 108.800 -0.274 0.000 2.175 394 G HA2 -0.267 3.694 3.960 0.003 0.000 0.244 394 G HA3 -0.267 3.694 3.960 0.003 0.000 0.244 394 G C 0.843 175.707 174.900 -0.061 0.000 0.982 394 G CA 0.291 45.054 45.100 -0.561 0.000 0.641 394 G HN 1.164 nan 8.290 nan 0.000 0.527 395 G N 0.464 109.323 108.800 0.098 0.000 2.712 395 G HA2 0.474 4.436 3.960 0.003 0.000 0.212 395 G HA3 0.474 4.436 3.960 0.003 0.000 0.212 395 G C 1.113 176.096 174.900 0.138 0.000 1.142 395 G CA 1.159 46.382 45.100 0.206 0.000 0.789 395 G HN 1.197 nan 8.290 nan 0.000 0.535 396 G N 0.517 109.366 108.800 0.081 0.000 2.553 396 G HA2 0.387 4.348 3.960 0.003 0.000 0.278 396 G HA3 0.387 4.348 3.960 0.003 0.000 0.278 396 G C -1.025 173.919 174.900 0.073 0.000 1.349 396 G CA -0.457 44.681 45.100 0.063 0.000 1.037 396 G HN 0.002 nan 8.290 nan 0.000 0.508 397 P HA -0.007 nan 4.420 nan 0.000 0.222 397 P C 1.891 179.223 177.300 0.054 0.000 1.153 397 P CA 1.421 64.554 63.100 0.055 0.000 0.798 397 P CB 0.128 31.850 31.700 0.038 0.000 0.796 398 S N -1.875 113.845 115.700 0.032 0.000 2.522 398 S HA -0.059 4.412 4.470 0.003 0.000 0.227 398 S C 0.956 175.566 174.600 0.016 0.000 0.986 398 S CA 0.679 58.887 58.200 0.012 0.000 0.929 398 S CB -1.102 62.088 63.200 -0.017 0.000 0.769 398 S HN 0.120 nan 8.310 nan 0.000 0.529 399 D N 1.984 122.421 120.400 0.061 0.000 4.134 399 D HA -0.360 4.282 4.640 0.003 0.000 0.141 399 D C 1.319 177.559 176.300 -0.101 0.000 0.779 399 D CA 2.105 56.199 54.000 0.157 0.000 1.126 399 D CB -1.556 39.429 40.800 0.309 0.000 0.523 399 D HN 0.454 nan 8.370 nan 0.000 0.513 400 A N -0.749 122.042 122.820 -0.048 0.000 2.119 400 A HA -0.075 4.247 4.320 0.003 0.000 0.217 400 A C 1.803 179.138 177.584 -0.414 0.000 1.153 400 A CA 1.660 53.483 52.037 -0.357 0.000 0.692 400 A CB -0.228 18.735 19.000 -0.061 0.000 0.799 400 A HN 0.342 nan 8.150 nan 0.000 0.458 401 K N 0.460 120.707 120.400 -0.256 0.000 2.147 401 K HA -0.142 4.179 4.320 0.003 0.000 0.205 401 K C 1.578 178.056 176.600 -0.204 0.000 1.049 401 K CA 1.378 57.525 56.287 -0.233 0.000 0.936 401 K CB -0.255 32.170 32.500 -0.124 0.000 0.722 401 K HN 0.702 nan 8.250 nan 0.000 0.446 402 E N 0.528 120.607 120.200 -0.202 0.000 2.051 402 E HA -0.131 4.221 4.350 0.003 0.000 0.192 402 E C 2.104 178.629 176.600 -0.126 0.000 0.991 402 E CA 1.181 57.496 56.400 -0.142 0.000 0.799 402 E CB -0.072 29.538 29.700 -0.149 0.000 0.748 402 E HN -0.018 nan 8.360 nan 0.000 0.449 403 V N 1.308 121.040 119.914 -0.303 0.000 2.358 403 V HA -0.270 3.852 4.120 0.003 0.000 0.246 403 V C 2.317 178.378 176.094 -0.055 0.000 1.047 403 V CA 1.643 63.816 62.300 -0.212 0.000 1.035 403 V CB -0.428 31.078 31.823 -0.529 0.000 0.658 403 V HN 0.292 nan 8.190 nan 0.000 0.452 404 M N -0.417 118.957 119.600 -0.376 0.000 2.117 404 M HA -0.185 4.297 4.480 0.003 0.000 0.262 404 M C 1.998 178.382 176.300 0.139 0.000 1.065 404 M CA 1.781 56.759 55.300 -0.536 0.000 1.114 404 M CB -0.435 31.380 32.600 -1.308 0.000 1.361 404 M HN 0.350 nan 8.290 nan 0.000 0.408 405 E N -0.869 119.372 120.200 0.068 0.000 2.502 405 E HA -0.054 4.297 4.350 0.003 0.000 0.194 405 E C 0.492 177.219 176.600 0.212 0.000 1.062 405 E CA -0.157 56.335 56.400 0.153 0.000 0.867 405 E CB -0.079 29.652 29.700 0.052 0.000 0.888 405 E HN 0.361 nan 8.360 nan 0.000 0.510 406 H N 1.101 120.303 119.070 0.220 0.000 2.790 406 H HA 0.073 4.631 4.556 0.003 0.000 0.358 406 H C 1.118 176.595 175.328 0.248 0.000 1.103 406 H CA 0.681 56.860 56.048 0.219 0.000 1.426 406 H CB 0.801 30.710 29.762 0.245 0.000 1.424 406 H HN -0.037 nan 8.280 nan 0.000 0.599 407 R N 3.038 123.548 120.500 0.016 0.000 2.193 407 R HA -0.150 4.192 4.340 0.003 0.000 0.229 407 R C 1.849 178.272 176.300 0.205 0.000 1.110 407 R CA 1.022 57.174 56.100 0.086 0.000 0.988 407 R CB -0.196 30.063 30.300 -0.068 0.000 0.871 407 R HN 0.582 nan 8.270 nan 0.000 0.458 408 F N -0.347 119.757 119.950 0.256 0.000 2.269 408 F HA -0.108 4.421 4.527 0.003 0.000 0.301 408 F C 0.504 176.123 175.800 -0.302 0.000 1.082 408 F CA 1.267 59.185 58.000 -0.136 0.000 1.360 408 F CB 0.119 38.867 39.000 -0.420 0.000 1.041 408 F HN -0.069 nan 8.300 nan 0.000 0.512 409 F N -0.307 119.754 119.950 0.185 0.000 2.819 409 F HA 0.167 4.695 4.527 0.002 0.000 0.294 409 F C 1.397 177.203 175.800 0.009 0.000 1.166 409 F CA -0.486 57.545 58.000 0.052 0.000 1.374 409 F CB -0.074 39.139 39.000 0.355 0.000 0.956 409 F HN -0.056 nan 8.300 nan 0.000 0.509 410 L N 0.957 122.231 121.223 0.085 0.000 2.043 410 L HA -0.226 4.116 4.340 0.003 0.000 0.212 410 L C 2.469 179.335 176.870 -0.007 0.000 1.075 410 L CA 2.376 57.245 54.840 0.048 0.000 0.752 410 L CB -0.877 41.181 42.059 -0.002 0.000 0.891 410 L HN 0.243 nan 8.230 nan 0.000 0.432 411 S N -1.334 114.324 115.700 -0.071 0.000 2.522 411 S HA 0.089 4.561 4.470 0.003 0.000 0.227 411 S C 0.929 175.453 174.600 -0.127 0.000 0.986 411 S CA -0.255 57.888 58.200 -0.094 0.000 0.929 411 S CB -0.617 62.510 63.200 -0.122 0.000 0.769 411 S HN 0.226 nan 8.310 nan 0.000 0.529 412 I N 3.692 124.156 120.570 -0.176 0.000 2.441 412 I HA 0.283 4.455 4.170 0.003 0.000 0.287 412 I C 0.128 175.983 176.117 -0.437 0.000 1.049 412 I CA -0.300 60.767 61.300 -0.390 0.000 1.381 412 I CB 0.414 37.975 38.000 -0.732 0.000 1.409 412 I HN 0.273 nan 8.210 nan 0.000 0.523 413 N N 5.802 124.295 118.700 -0.346 0.000 2.437 413 N HA 0.090 4.832 4.740 0.003 0.000 0.259 413 N C 0.338 175.701 175.510 -0.246 0.000 0.983 413 N CA -0.319 52.605 53.050 -0.211 0.000 0.937 413 N CB 0.850 39.291 38.487 -0.077 0.000 1.122 413 N HN 0.449 nan 8.380 nan 0.000 0.499 414 W N 1.955 123.264 121.300 0.015 0.000 2.678 414 W HA 0.062 4.723 4.660 0.002 0.000 0.256 414 W C 1.904 178.438 176.519 0.024 0.000 1.280 414 W CA 0.035 57.386 57.345 0.010 0.000 1.345 414 W CB 0.379 29.837 29.460 -0.003 0.000 1.118 414 W HN 0.582 nan 8.180 nan 0.000 0.629 415 Q N -0.264 119.650 119.800 0.190 0.000 2.269 415 Q HA -0.117 4.225 4.340 0.003 0.000 0.201 415 Q C 1.386 177.424 176.000 0.063 0.000 0.946 415 Q CA 0.946 56.818 55.803 0.115 0.000 0.877 415 Q CB -0.139 28.651 28.738 0.087 0.000 0.963 415 Q HN 0.194 nan 8.270 nan 0.000 0.472 416 D N 0.241 120.663 120.400 0.037 0.000 2.144 416 D HA -0.105 4.536 4.640 0.003 0.000 0.200 416 D C 1.954 178.282 176.300 0.046 0.000 0.978 416 D CA 0.775 54.788 54.000 0.021 0.000 0.833 416 D CB 0.092 40.888 40.800 -0.006 0.000 0.961 416 D HN 0.032 nan 8.370 nan 0.000 0.470 417 V N 0.782 120.727 119.914 0.051 0.000 2.237 417 V HA -0.189 3.932 4.120 0.003 0.000 0.245 417 V C 2.548 178.782 176.094 0.232 0.000 1.046 417 V CA 1.301 63.674 62.300 0.121 0.000 1.007 417 V CB -0.593 31.299 31.823 0.116 0.000 0.638 417 V HN 0.073 nan 8.190 nan 0.000 0.445 418 V N -0.500 119.511 119.914 0.161 0.000 2.626 418 V HA -0.219 3.903 4.120 0.003 0.000 0.252 418 V C 2.203 178.191 176.094 -0.177 0.000 1.067 418 V CA 1.842 64.117 62.300 -0.041 0.000 1.081 418 V CB -0.316 31.489 31.823 -0.030 0.000 0.686 418 V HN 0.654 nan 8.190 nan 0.000 0.468 419 Q N -0.663 119.097 119.800 -0.067 0.000 2.444 419 Q HA 0.058 4.399 4.340 0.003 0.000 0.206 419 Q C 0.703 176.660 176.000 -0.071 0.000 0.948 419 Q CA 0.033 55.786 55.803 -0.083 0.000 0.946 419 Q CB 0.100 28.816 28.738 -0.035 0.000 1.027 419 Q HN 0.564 nan 8.270 nan 0.000 0.513 420 K N -0.329 120.049 120.400 -0.036 0.000 3.160 420 K HA -0.241 4.080 4.320 0.003 0.000 0.280 420 K C 0.324 176.978 176.600 0.090 0.000 1.154 420 K CA 0.678 56.962 56.287 -0.005 0.000 0.822 420 K CB -0.641 31.747 32.500 -0.186 0.000 1.239 420 K HN 0.202 nan 8.250 nan 0.000 0.489 421 K N 0.346 120.797 120.400 0.084 0.000 2.418 421 K HA 0.085 4.406 4.320 0.003 0.000 0.195 421 K C 0.714 177.382 176.600 0.114 0.000 1.035 421 K CA 0.344 56.677 56.287 0.077 0.000 1.003 421 K CB 0.162 32.685 32.500 0.038 0.000 0.793 421 K HN 0.216 nan 8.250 nan 0.000 0.494 422 L N 2.192 123.525 121.223 0.183 0.000 2.380 422 L HA 0.140 4.482 4.340 0.003 0.000 0.273 422 L C -0.062 176.979 176.870 0.285 0.000 1.138 422 L CA -0.751 54.224 54.840 0.225 0.000 0.832 422 L CB 0.458 42.685 42.059 0.280 0.000 1.124 422 L HN 0.019 nan 8.230 nan 0.000 0.454 423 L N 6.710 127.990 121.223 0.094 0.000 2.281 423 L HA 0.412 4.754 4.340 0.003 0.000 0.285 423 L C -2.185 174.460 176.870 -0.375 0.000 1.074 423 L CA -1.289 53.511 54.840 -0.066 0.000 0.817 423 L CB 0.540 42.538 42.059 -0.102 0.000 1.168 423 L HN 0.290 nan 8.230 nan 0.000 0.434 424 P HA 0.124 nan 4.420 nan 0.000 0.265 424 P C -2.122 174.698 177.300 -0.800 0.000 1.193 424 P CA -0.842 61.590 63.100 -1.114 0.000 0.765 424 P CB 0.023 31.320 31.700 -0.672 0.000 0.823 425 P HA -0.021 nan 4.420 nan 0.000 0.225 425 P C -0.130 177.005 177.300 -0.276 0.000 1.156 425 P CA 1.011 63.810 63.100 -0.502 0.000 0.787 425 P CB 0.227 31.618 31.700 -0.515 0.000 0.802 426 F N 0.789 120.471 119.950 -0.447 0.000 2.507 426 F HA 0.521 5.049 4.527 0.002 0.000 0.328 426 F C -0.424 175.214 175.800 -0.270 0.000 1.136 426 F CA -1.456 56.361 58.000 -0.306 0.000 0.930 426 F CB 1.681 40.499 39.000 -0.304 0.000 1.166 426 F HN -0.421 nan 8.300 nan 0.000 0.436 427 K N 8.274 128.146 120.400 -0.880 0.000 2.293 427 K HA 0.488 4.809 4.320 0.003 0.000 0.267 427 K C -2.659 173.370 176.600 -0.952 0.000 1.010 427 K CA -2.112 53.746 56.287 -0.714 0.000 0.875 427 K CB 1.138 33.409 32.500 -0.382 0.000 1.106 427 K HN 0.304 nan 8.250 nan 0.000 0.450 428 P HA -0.097 nan 4.420 nan 0.000 0.260 428 P C -0.670 176.621 177.300 -0.015 0.000 1.172 428 P CA 0.250 63.154 63.100 -0.327 0.000 0.760 428 P CB 0.505 32.186 31.700 -0.030 0.000 0.773 429 Q N 1.886 121.824 119.800 0.230 0.000 2.414 429 Q HA 0.107 4.448 4.340 0.003 0.000 0.286 429 Q C 0.163 176.229 176.000 0.110 0.000 0.941 429 Q CA -0.200 55.680 55.803 0.128 0.000 0.951 429 Q CB -0.411 28.414 28.738 0.146 0.000 1.188 429 Q HN 0.348 nan 8.270 nan 0.000 0.418 430 V N -1.189 118.805 119.914 0.134 0.000 2.555 430 V HA 0.171 4.293 4.120 0.003 0.000 0.286 430 V C 1.424 177.539 176.094 0.035 0.000 1.044 430 V CA 0.182 62.525 62.300 0.073 0.000 1.026 430 V CB 0.865 32.760 31.823 0.119 0.000 0.981 430 V HN 0.343 nan 8.190 nan 0.000 0.480 431 T N 0.967 115.528 114.554 0.011 0.000 3.044 431 T HA 0.192 4.543 4.350 0.003 0.000 0.255 431 T C 0.857 175.557 174.700 -0.000 0.000 1.073 431 T CA 0.642 62.745 62.100 0.004 0.000 1.125 431 T CB -0.113 68.753 68.868 -0.002 0.000 0.908 431 T HN 1.256 nan 8.240 nan 0.000 0.480 432 S N -0.622 115.073 115.700 -0.008 0.000 2.732 432 S HA 0.533 5.005 4.470 0.003 0.000 0.293 432 S C 0.435 175.006 174.600 -0.049 0.000 1.159 432 S CA -0.865 57.317 58.200 -0.030 0.000 0.847 432 S CB 1.823 64.994 63.200 -0.049 0.000 1.169 432 S HN -0.041 nan 8.310 nan 0.000 0.501 433 E N 0.051 120.172 120.200 -0.131 0.000 2.208 433 E HA -0.007 4.345 4.350 0.003 0.000 0.193 433 E C 1.526 177.895 176.600 -0.385 0.000 0.988 433 E CA 0.788 57.048 56.400 -0.232 0.000 0.828 433 E CB -0.014 29.466 29.700 -0.365 0.000 0.763 433 E HN 0.462 nan 8.360 nan 0.000 0.478 434 V N 1.745 121.405 119.914 -0.423 0.000 3.577 434 V HA -0.027 4.094 4.120 0.003 0.000 0.294 434 V C 0.090 176.099 176.094 -0.142 0.000 1.317 434 V CA 0.082 62.162 62.300 -0.365 0.000 1.169 434 V CB -0.150 31.497 31.823 -0.294 0.000 1.011 434 V HN -0.020 nan 8.190 nan 0.000 0.426 435 D N 1.048 121.426 120.400 -0.037 0.000 2.383 435 D HA 0.102 4.744 4.640 0.003 0.000 0.252 435 D C 0.800 177.182 176.300 0.136 0.000 1.166 435 D CA 0.600 54.616 54.000 0.027 0.000 0.879 435 D CB 1.543 42.358 40.800 0.025 0.000 1.164 435 D HN 0.448 nan 8.370 nan 0.000 0.462 436 T N 0.573 115.185 114.554 0.098 0.000 3.415 436 T HA 0.164 4.516 4.350 0.003 0.000 0.282 436 T C 1.319 176.113 174.700 0.157 0.000 1.007 436 T CA -0.658 61.569 62.100 0.212 0.000 0.958 436 T CB -0.073 68.828 68.868 0.055 0.000 1.171 436 T HN 0.494 nan 8.240 nan 0.000 0.500 437 R N 0.194 120.672 120.500 -0.036 0.000 2.115 437 R HA -0.011 4.331 4.340 0.003 0.000 0.230 437 R C 0.594 176.686 176.300 -0.347 0.000 1.111 437 R CA 0.887 56.857 56.100 -0.216 0.000 0.976 437 R CB -0.851 29.208 30.300 -0.403 0.000 0.870 437 R HN 0.518 nan 8.270 nan 0.000 0.445 438 Y N 0.388 120.581 120.300 -0.179 0.000 2.547 438 Y HA 0.287 4.838 4.550 0.002 0.000 0.325 438 Y C -0.346 174.659 175.900 -1.493 0.000 1.165 438 Y CA -0.822 56.768 58.100 -0.851 0.000 1.300 438 Y CB 0.042 38.243 38.460 -0.431 0.000 1.126 438 Y HN -0.094 nan 8.280 nan 0.000 0.513 439 F N -0.882 118.674 119.950 -0.657 0.000 2.611 439 F HA 0.300 4.829 4.527 0.003 0.000 0.324 439 F C 0.147 175.862 175.800 -0.143 0.000 1.061 439 F CA -1.650 56.129 58.000 -0.368 0.000 0.954 439 F CB 0.951 39.924 39.000 -0.044 0.000 1.301 439 F HN -0.172 nan 8.300 nan 0.000 0.482 440 D N 1.151 121.768 120.400 0.361 0.000 2.345 440 D HA 0.034 4.675 4.640 0.003 0.000 0.247 440 D C 0.215 176.659 176.300 0.239 0.000 1.108 440 D CA 0.200 54.414 54.000 0.356 0.000 0.894 440 D CB 1.362 42.371 40.800 0.349 0.000 1.203 440 D HN 0.525 nan 8.370 nan 0.000 0.430 441 D N 1.495 121.982 120.400 0.144 0.000 2.182 441 D HA -0.185 4.456 4.640 0.003 0.000 0.201 441 D C 1.617 177.916 176.300 -0.001 0.000 0.986 441 D CA 0.831 54.876 54.000 0.075 0.000 0.847 441 D CB 0.024 40.855 40.800 0.051 0.000 0.942 441 D HN 0.627 nan 8.370 nan 0.000 0.467 442 E N -0.677 119.454 120.200 -0.114 0.000 2.136 442 E HA -0.233 4.119 4.350 0.003 0.000 0.202 442 E C 1.473 177.847 176.600 -0.377 0.000 1.019 442 E CA 1.265 57.462 56.400 -0.338 0.000 0.819 442 E CB -0.071 29.256 29.700 -0.621 0.000 0.739 442 E HN 0.352 nan 8.360 nan 0.000 0.458 443 F N -0.671 119.335 119.950 0.094 0.000 2.419 443 F HA 0.027 4.555 4.527 0.002 0.000 0.283 443 F C 2.811 178.643 175.800 0.053 0.000 1.044 443 F CA 0.794 58.840 58.000 0.078 0.000 1.376 443 F CB -0.512 38.548 39.000 0.100 0.000 1.131 443 F HN 0.033 nan 8.300 nan 0.000 0.585 444 T N -1.363 113.336 114.554 0.242 0.000 2.962 444 T HA -0.026 4.326 4.350 0.003 0.000 0.270 444 T C 1.886 176.636 174.700 0.084 0.000 1.088 444 T CA 0.899 63.079 62.100 0.132 0.000 1.127 444 T CB -0.474 68.460 68.868 0.110 0.000 0.883 444 T HN 0.201 nan 8.240 nan 0.000 0.493 445 A N 0.927 123.791 122.820 0.073 0.000 2.067 445 A HA 0.157 4.478 4.320 0.003 0.000 0.217 445 A C 1.418 179.030 177.584 0.047 0.000 1.156 445 A CA 0.075 52.140 52.037 0.047 0.000 0.683 445 A CB -0.380 18.637 19.000 0.029 0.000 0.808 445 A HN 0.671 nan 8.150 nan 0.000 0.455 446 Q N 0.508 120.346 119.800 0.063 0.000 2.394 446 Q HA 0.346 4.687 4.340 0.003 0.000 0.248 446 Q C 0.013 176.046 176.000 0.055 0.000 0.992 446 Q CA -0.368 55.471 55.803 0.060 0.000 0.888 446 Q CB 0.670 29.459 28.738 0.084 0.000 1.257 446 Q HN 0.401 nan 8.270 nan 0.000 0.462 447 S N 0.778 116.505 115.700 0.045 0.000 2.641 447 S HA 0.465 4.937 4.470 0.003 0.000 0.261 447 S C 0.354 174.980 174.600 0.042 0.000 1.257 447 S CA -0.565 57.659 58.200 0.040 0.000 0.983 447 S CB 0.338 63.556 63.200 0.031 0.000 0.990 447 S HN 0.511 nan 8.310 nan 0.000 0.572 467 R N 1.249 121.784 120.500 0.058 0.000 3.206 467 R HA 0.152 4.493 4.340 0.003 0.000 0.209 467 R C 0.252 176.620 176.300 0.113 0.000 1.632 467 R CA 0.588 56.736 56.100 0.080 0.000 1.234 467 R CB -0.543 29.786 30.300 0.048 0.000 1.270 467 R HN 0.399 nan 8.270 nan 0.000 0.665 468 T N 2.390 117.033 114.554 0.148 0.000 3.221 468 T HA 0.105 4.457 4.350 0.003 0.000 0.246 468 T C -0.852 173.993 174.700 0.242 0.000 0.952 468 T CA -0.555 61.642 62.100 0.161 0.000 0.994 468 T CB -0.610 68.343 68.868 0.142 0.000 1.127 468 T HN 0.609 nan 8.240 nan 0.000 0.549 469 H N 0.514 119.662 119.070 0.131 0.000 2.458 469 H HA 0.483 5.040 4.556 0.002 0.000 0.330 469 H C -1.072 174.379 175.328 0.204 0.000 1.111 469 H CA -0.841 55.306 56.048 0.166 0.000 1.245 469 H CB 0.573 30.395 29.762 0.100 0.000 1.456 469 H HN 0.294 nan 8.280 nan 0.000 0.488 470 F N 7.211 126.799 119.950 -0.603 0.000 2.371 470 F HA 0.278 4.805 4.527 0.001 0.000 0.363 470 F C -1.830 173.693 175.800 -0.461 0.000 1.122 470 F CA -2.085 55.649 58.000 -0.444 0.000 1.129 470 F CB 1.188 39.887 39.000 -0.502 0.000 1.173 470 F HN 0.521 nan 8.300 nan 0.000 0.489 471 P HA 0.038 nan 4.420 nan 0.000 0.276 471 P C -0.514 176.881 177.300 0.158 0.000 1.244 471 P CA -0.143 63.025 63.100 0.112 0.000 0.801 471 P CB 1.411 33.185 31.700 0.122 0.000 1.006 472 Q N -1.544 118.371 119.800 0.190 0.000 2.465 472 Q HA -0.203 4.139 4.340 0.003 0.000 0.248 472 Q C -1.149 174.991 176.000 0.234 0.000 0.819 472 Q CA 0.896 56.806 55.803 0.178 0.000 1.219 472 Q CB -2.293 26.524 28.738 0.131 0.000 1.472 472 Q HN 0.456 nan 8.270 nan 0.000 0.630 473 F N 0.293 120.287 119.950 0.075 0.000 2.808 473 F HA 0.410 4.940 4.527 0.004 0.000 0.257 473 F C 0.403 176.273 175.800 0.117 0.000 1.286 473 F CA 0.556 58.588 58.000 0.054 0.000 0.999 473 F CB 0.498 39.482 39.000 -0.026 0.000 2.005 473 F HN 0.085 nan 8.300 nan 0.000 0.528 474 D N 0.393 120.976 120.400 0.304 0.000 2.697 474 D HA -0.292 4.349 4.640 0.003 0.000 0.235 474 D C -1.257 175.181 176.300 0.230 0.000 1.167 474 D CA 0.893 55.063 54.000 0.283 0.000 0.656 474 D CB -1.688 39.294 40.800 0.302 0.000 1.025 474 D HN 0.379 nan 8.370 nan 0.000 0.419 475 Y N -0.387 119.943 120.300 0.050 0.000 2.496 475 Y HA 0.595 5.146 4.550 0.002 0.000 0.331 475 Y C -0.299 175.678 175.900 0.129 0.000 1.140 475 Y CA -0.637 57.495 58.100 0.052 0.000 1.166 475 Y CB 1.591 40.038 38.460 -0.021 0.000 1.249 475 Y HN -0.064 nan 8.280 nan 0.000 0.479 476 S N 2.647 117.827 115.700 -0.868 0.000 2.547 476 S HA 0.574 5.046 4.470 0.003 0.000 0.281 476 S C 0.181 174.154 174.600 -1.044 0.000 1.118 476 S CA -0.284 57.539 58.200 -0.629 0.000 0.947 476 S CB 1.671 64.795 63.200 -0.127 0.000 1.053 476 S HN 0.948 nan 8.310 nan 0.000 0.482 477 A N 1.897 124.354 122.820 -0.605 0.000 2.014 477 A HA 0.014 4.335 4.320 0.003 0.000 0.218 477 A C 1.925 179.413 177.584 -0.161 0.000 1.163 477 A CA 1.449 53.322 52.037 -0.274 0.000 0.652 477 A CB -0.485 18.453 19.000 -0.104 0.000 0.808 477 A HN 0.630 nan 8.150 nan 0.000 0.449 478 S N -0.465 115.146 115.700 -0.149 0.000 2.428 478 S HA 0.050 4.521 4.470 0.003 0.000 0.230 478 S C 1.634 176.195 174.600 -0.065 0.000 1.014 478 S CA 1.117 59.274 58.200 -0.070 0.000 0.957 478 S CB -0.256 62.927 63.200 -0.028 0.000 0.784 478 S HN 0.588 nan 8.310 nan 0.000 0.499 479 I N -0.422 120.082 120.570 -0.111 0.000 2.927 479 I HA 0.152 4.323 4.170 0.003 0.000 0.268 479 I C 0.932 177.020 176.117 -0.048 0.000 1.153 479 I CA 0.550 61.805 61.300 -0.074 0.000 1.459 479 I CB 0.217 38.170 38.000 -0.078 0.000 1.149 479 I HN 0.031 nan 8.210 nan 0.000 0.443 480 R N 0.000 120.452 120.500 -0.081 0.000 2.786 480 R HA 0.000 4.342 4.340 0.003 0.000 0.208 480 R CA 0.000 56.147 56.100 0.078 0.000 0.921 480 R CB 0.000 30.430 30.300 0.217 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535