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 2fp3_1_A DATA FIRST_RESID 157 DATA SEQUENCE ALTPYVGVVD GPEVKKSKKI HGGDSAILGT YKMQSRFNRG VLLMVNIMDY DATA SEQUENCE PDQNRRRIGA EKDSKSLIHL FQELNFTIFP YGNVNQDQFF KLLTMVTSSS DATA SEQUENCE YVQNTECFVM VLMTHGNSVE GKEKVEFRDG SVVDMQKIKD HFQTAKCPYL DATA SEQUENCE VNKPKVLMFP FAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSTNVPSLAD TLVCYANTPG YVTHRDLDTG SWYIQKFCQV MADHAHDTDL DATA SEQUENCE EDILKKTSEA VGNKRTKKGS MQTGAYDNLG FNKKLYFNPG FFN 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 157 A HA 0.000 nan 4.320 nan 0.000 0.244 157 A C 0.000 177.657 177.584 0.121 0.000 1.274 157 A CA 0.000 52.090 52.037 0.088 0.000 0.836 157 A CB 0.000 19.048 19.000 0.080 0.000 0.831 158 L N 2.564 123.864 121.223 0.129 0.000 2.456 158 L HA 0.267 4.607 4.340 -0.000 0.000 0.277 158 L C -0.349 176.680 176.870 0.265 0.000 1.124 158 L CA 0.532 55.471 54.840 0.164 0.000 0.880 158 L CB 0.903 42.992 42.059 0.051 0.000 1.192 158 L HN 0.203 nan 8.230 nan 0.000 0.463 159 T N 5.144 119.854 114.554 0.261 0.000 2.874 159 T HA 0.303 4.653 4.350 -0.000 0.000 0.321 159 T C -2.263 172.495 174.700 0.096 0.000 1.075 159 T CA -1.238 60.956 62.100 0.157 0.000 0.966 159 T CB 1.116 70.017 68.868 0.056 0.000 1.001 159 T HN 0.274 nan 8.240 nan 0.000 0.476 160 P HA 0.043 nan 4.420 nan 0.000 0.265 160 P C -0.600 176.595 177.300 -0.175 0.000 1.193 160 P CA -0.374 62.504 63.100 -0.370 0.000 0.765 160 P CB 0.247 31.724 31.700 -0.371 0.000 0.823 161 Y N 4.703 124.833 120.300 -0.284 0.000 2.610 161 Y HA 0.271 4.821 4.550 -0.000 0.000 0.332 161 Y C 0.172 176.004 175.900 -0.113 0.000 1.201 161 Y CA 0.329 58.332 58.100 -0.162 0.000 1.465 161 Y CB 0.341 38.713 38.460 -0.147 0.000 1.283 161 Y HN 0.191 nan 8.280 nan 0.000 0.563 162 V N 3.306 122.845 119.914 -0.625 0.000 2.760 162 V HA 1.050 5.170 4.120 -0.000 0.000 0.309 162 V C -0.326 175.454 176.094 -0.523 0.000 1.077 162 V CA -0.143 61.934 62.300 -0.372 0.000 0.910 162 V CB 1.281 32.978 31.823 -0.209 0.000 1.008 162 V HN 1.390 nan 8.190 nan 0.000 0.424 163 G N 1.743 110.416 108.800 -0.211 0.000 2.312 163 G HA2 0.391 4.351 3.960 -0.000 0.000 0.347 163 G HA3 0.391 4.351 3.960 -0.000 0.000 0.347 163 G C -1.302 173.635 174.900 0.061 0.000 1.564 163 G CA -0.243 44.788 45.100 -0.116 0.000 0.981 163 G HN 1.429 nan 8.290 nan 0.000 0.678 164 V N 0.179 120.125 119.914 0.054 0.000 2.555 164 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 164 V C 0.438 176.600 176.094 0.113 0.000 1.044 164 V CA -0.352 61.996 62.300 0.081 0.000 1.026 164 V CB 1.253 33.103 31.823 0.046 0.000 0.981 164 V HN 0.848 nan 8.190 nan 0.000 0.480 165 V N 4.425 124.419 119.914 0.134 0.000 2.524 165 V HA 0.320 4.440 4.120 -0.000 0.000 0.297 165 V C -0.565 175.575 176.094 0.078 0.000 1.035 165 V CA -1.030 61.342 62.300 0.119 0.000 0.867 165 V CB 1.974 33.892 31.823 0.158 0.000 1.004 165 V HN 1.085 nan 8.190 nan 0.000 0.426 166 D N 3.073 123.453 120.400 -0.033 0.000 2.304 166 D HA 0.713 5.353 4.640 -0.000 0.000 0.247 166 D C 0.320 176.364 176.300 -0.427 0.000 1.089 166 D CA -0.006 53.907 54.000 -0.144 0.000 0.910 166 D CB 1.856 42.598 40.800 -0.097 0.000 1.199 166 D HN 0.849 nan 8.370 nan 0.000 0.426 167 G N 0.203 108.564 108.800 -0.731 0.000 2.441 167 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 167 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 167 G C -2.923 171.614 174.900 -0.606 0.000 1.393 167 G CA -1.235 43.235 45.100 -1.050 0.000 0.796 167 G HN 0.477 nan 8.290 nan 0.000 0.494 168 P HA 0.127 nan 4.420 nan 0.000 0.270 168 P C -0.206 177.126 177.300 0.053 0.000 1.216 168 P CA -0.050 63.003 63.100 -0.078 0.000 0.788 168 P CB 0.525 32.185 31.700 -0.067 0.000 0.883 169 E N 0.761 120.959 120.200 -0.004 0.000 2.259 169 E HA 0.194 4.543 4.350 -0.000 0.000 0.281 169 E C -1.150 175.429 176.600 -0.036 0.000 1.037 169 E CA -0.502 55.897 56.400 -0.002 0.000 0.854 169 E CB 0.457 30.136 29.700 -0.035 0.000 1.051 169 E HN 0.056 nan 8.360 nan 0.000 0.409 170 V N 6.394 126.278 119.914 -0.049 0.000 2.318 170 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 170 V C 0.445 176.490 176.094 -0.083 0.000 1.030 170 V CA -0.577 61.659 62.300 -0.108 0.000 0.844 170 V CB 0.950 32.662 31.823 -0.185 0.000 1.015 170 V HN 0.672 nan 8.190 nan 0.000 0.460 171 K N 4.671 125.020 120.400 -0.085 0.000 2.469 171 K HA 0.151 4.470 4.320 -0.000 0.000 0.274 171 K C -0.024 176.550 176.600 -0.042 0.000 0.983 171 K CA 0.146 56.359 56.287 -0.123 0.000 0.974 171 K CB 0.501 32.820 32.500 -0.302 0.000 0.913 171 K HN 0.590 nan 8.250 nan 0.000 0.493 172 K N 1.465 121.838 120.400 -0.046 0.000 2.156 172 K HA 0.242 4.561 4.320 -0.000 0.000 0.250 172 K C -0.444 176.203 176.600 0.078 0.000 0.955 172 K CA -0.858 55.457 56.287 0.046 0.000 0.855 172 K CB 1.815 34.346 32.500 0.052 0.000 1.101 172 K HN 0.471 nan 8.250 nan 0.000 0.434 173 S N 1.022 116.816 115.700 0.156 0.000 2.614 173 S HA 0.120 4.590 4.470 -0.000 0.000 0.265 173 S C 0.513 175.067 174.600 -0.076 0.000 1.303 173 S CA -0.405 57.880 58.200 0.143 0.000 1.000 173 S CB 0.642 63.973 63.200 0.219 0.000 0.935 173 S HN 0.478 nan 8.310 nan 0.000 0.551 174 K N 0.529 120.755 120.400 -0.289 0.000 2.469 174 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 174 K C -0.163 175.740 176.600 -1.162 0.000 1.047 174 K CA -0.026 55.942 56.287 -0.531 0.000 1.072 174 K CB 0.295 32.645 32.500 -0.250 0.000 0.863 174 K HN 0.640 nan 8.250 nan 0.000 0.530 175 K N -0.713 118.856 120.400 -1.386 0.000 2.755 175 K HA 0.294 4.614 4.320 -0.000 0.000 0.294 175 K C -1.358 174.816 176.600 -0.709 0.000 1.060 175 K CA -0.954 54.576 56.287 -1.262 0.000 0.845 175 K CB 0.725 32.789 32.500 -0.728 0.000 1.539 175 K HN -0.243 nan 8.250 nan 0.000 0.379 176 I N 2.976 123.365 120.570 -0.301 0.000 2.312 176 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 176 I C 0.108 176.058 176.117 -0.278 0.000 1.031 176 I CA -0.231 61.030 61.300 -0.064 0.000 1.293 176 I CB 0.290 38.337 38.000 0.078 0.000 1.403 176 I HN 0.497 nan 8.210 nan 0.000 0.484 177 H N 4.920 123.854 119.070 -0.228 0.000 2.646 177 H HA 0.272 4.829 4.556 0.000 0.000 0.325 177 H C 0.783 175.813 175.328 -0.496 0.000 1.075 177 H CA 0.002 55.730 56.048 -0.533 0.000 1.421 177 H CB 1.420 30.573 29.762 -1.015 0.000 1.461 177 H HN 0.797 nan 8.280 nan 0.000 0.525 178 G N 1.078 109.689 108.800 -0.316 0.000 4.379 178 G HA2 0.283 4.243 3.960 -0.000 0.000 0.290 178 G HA3 0.283 4.243 3.960 -0.000 0.000 0.290 178 G C 1.173 176.054 174.900 -0.032 0.000 1.065 178 G CA 0.180 45.215 45.100 -0.108 0.000 0.833 178 G HN 0.894 nan 8.290 nan 0.000 0.512 179 G N 1.309 110.073 108.800 -0.060 0.000 2.693 179 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.240 179 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.240 179 G C 0.956 175.884 174.900 0.048 0.000 1.102 179 G CA 1.226 46.404 45.100 0.130 0.000 0.694 179 G HN 0.734 nan 8.290 nan 0.000 0.531 180 D N -1.325 119.077 120.400 0.005 0.000 2.673 180 D HA -0.232 4.408 4.640 -0.000 0.000 0.186 180 D C 1.643 177.951 176.300 0.013 0.000 1.079 180 D CA 2.431 56.429 54.000 -0.004 0.000 1.050 180 D CB -1.535 39.256 40.800 -0.014 0.000 1.118 180 D HN 0.875 nan 8.370 nan 0.000 0.426 181 S N 0.085 115.806 115.700 0.034 0.000 2.374 181 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 181 S C 0.829 175.440 174.600 0.019 0.000 1.037 181 S CA 2.566 60.785 58.200 0.033 0.000 1.024 181 S CB -0.421 62.808 63.200 0.048 0.000 0.861 181 S HN 1.524 nan 8.310 nan 0.000 0.456 182 A N -0.030 122.799 122.820 0.015 0.000 1.507 182 A HA -0.086 4.234 4.320 -0.000 0.000 0.191 182 A C 0.556 178.142 177.584 0.004 0.000 1.258 182 A CA 0.982 53.022 52.037 0.005 0.000 0.630 182 A CB -1.841 17.160 19.000 0.001 0.000 1.129 182 A HN 1.537 nan 8.150 nan 0.000 0.175 183 I N -0.584 119.985 120.570 -0.001 0.000 5.193 183 I HA 0.050 4.220 4.170 -0.000 0.000 0.327 183 I C -1.280 174.831 176.117 -0.010 0.000 0.665 183 I CA -0.031 61.267 61.300 -0.002 0.000 1.654 183 I CB -0.563 37.441 38.000 0.005 0.000 3.083 183 I HN 0.608 nan 8.210 nan 0.000 0.988 184 L N 2.161 123.377 121.223 -0.012 0.000 2.342 184 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 184 L C 0.741 177.581 176.870 -0.051 0.000 1.008 184 L CA 0.151 54.971 54.840 -0.033 0.000 0.818 184 L CB 1.350 43.398 42.059 -0.020 0.000 1.296 184 L HN 0.204 nan 8.230 nan 0.000 0.427 185 G N 0.688 109.427 108.800 -0.103 0.000 2.563 185 G HA2 0.568 4.528 3.960 -0.000 0.000 0.283 185 G HA3 0.568 4.528 3.960 -0.000 0.000 0.283 185 G C -0.988 173.814 174.900 -0.164 0.000 1.309 185 G CA -0.217 44.808 45.100 -0.126 0.000 1.022 185 G HN 0.498 nan 8.290 nan 0.000 0.501 186 T N -0.133 114.329 114.554 -0.154 0.000 2.879 186 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 186 T C -1.168 173.453 174.700 -0.132 0.000 0.993 186 T CA -0.217 61.819 62.100 -0.107 0.000 0.975 186 T CB 1.073 69.976 68.868 0.060 0.000 0.981 186 T HN 0.296 nan 8.240 nan 0.000 0.439 187 Y N 2.236 122.508 120.300 -0.046 0.000 2.511 187 Y HA 0.160 4.710 4.550 0.000 0.000 0.332 187 Y C 1.187 177.092 175.900 0.010 0.000 1.177 187 Y CA -0.209 57.861 58.100 -0.050 0.000 1.422 187 Y CB 0.486 38.884 38.460 -0.103 0.000 1.271 187 Y HN 0.463 nan 8.280 nan 0.000 0.550 188 K N 3.982 124.492 120.400 0.183 0.000 2.436 188 K HA 0.100 4.420 4.320 -0.000 0.000 0.282 188 K C -0.707 175.979 176.600 0.142 0.000 1.044 188 K CA 0.165 56.532 56.287 0.133 0.000 1.028 188 K CB 0.158 32.719 32.500 0.102 0.000 0.919 188 K HN 0.607 nan 8.250 nan 0.000 0.474 189 M N 5.771 125.459 119.600 0.147 0.000 2.850 189 M HA 0.054 4.534 4.480 -0.000 0.000 0.288 189 M C -0.624 175.780 176.300 0.174 0.000 1.450 189 M CA 0.088 55.486 55.300 0.163 0.000 0.555 189 M CB 1.036 33.750 32.600 0.191 0.000 1.507 189 M HN 0.709 nan 8.290 nan 0.000 0.415 190 Q N -1.174 118.710 119.800 0.139 0.000 2.081 190 Q HA 0.239 4.579 4.340 -0.000 0.000 0.220 190 Q C 0.457 176.524 176.000 0.111 0.000 0.775 190 Q CA -0.153 55.738 55.803 0.147 0.000 0.983 190 Q CB 0.564 29.382 28.738 0.133 0.000 1.188 190 Q HN 0.401 nan 8.270 nan 0.000 0.458 191 S N 1.618 117.356 115.700 0.062 0.000 2.589 191 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 191 S C 0.894 175.421 174.600 -0.121 0.000 1.342 191 S CA -0.362 57.834 58.200 -0.007 0.000 1.005 191 S CB 0.991 64.193 63.200 0.004 0.000 0.909 191 S HN 0.537 nan 8.310 nan 0.000 0.555 192 R N -0.257 120.030 120.500 -0.355 0.000 2.397 192 R HA 0.322 4.662 4.340 -0.000 0.000 0.241 192 R C -0.074 175.538 176.300 -1.147 0.000 0.914 192 R CA 0.176 55.763 56.100 -0.856 0.000 1.071 192 R CB -0.220 29.165 30.300 -1.524 0.000 1.116 192 R HN 0.633 nan 8.270 nan 0.000 0.524 193 F N -0.392 119.503 119.950 -0.091 0.000 2.915 193 F HA 0.360 4.887 4.527 -0.000 0.000 0.347 193 F C 0.580 176.373 175.800 -0.011 0.000 1.104 193 F CA -0.624 57.347 58.000 -0.048 0.000 1.126 193 F CB 0.784 39.754 39.000 -0.051 0.000 1.145 193 F HN -0.075 nan 8.300 nan 0.000 0.541 194 N N 0.681 119.430 118.700 0.082 0.000 2.416 194 N HA 0.104 4.844 4.740 -0.000 0.000 0.267 194 N C 1.512 177.006 175.510 -0.027 0.000 1.294 194 N CA 0.058 53.139 53.050 0.052 0.000 0.891 194 N CB 0.579 39.105 38.487 0.064 0.000 1.238 194 N HN 0.015 nan 8.380 nan 0.000 0.508 195 R N 1.205 121.674 120.500 -0.052 0.000 2.081 195 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 195 R C 0.704 176.786 176.300 -0.364 0.000 1.131 195 R CA 1.245 57.307 56.100 -0.063 0.000 0.960 195 R CB -0.332 30.020 30.300 0.087 0.000 0.856 195 R HN 0.297 nan 8.270 nan 0.000 0.436 196 G N -2.664 105.647 108.800 -0.814 0.000 2.547 196 G HA2 0.457 4.416 3.960 -0.000 0.000 0.291 196 G HA3 0.457 4.416 3.960 -0.000 0.000 0.291 196 G C -1.978 172.310 174.900 -1.020 0.000 1.471 196 G CA -0.505 43.647 45.100 -1.580 0.000 0.798 196 G HN 0.017 nan 8.290 nan 0.000 0.504 197 V N 0.676 120.337 119.914 -0.421 0.000 2.540 197 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 197 V C -0.754 175.380 176.094 0.067 0.000 1.035 197 V CA -0.753 61.570 62.300 0.039 0.000 0.873 197 V CB 1.519 33.533 31.823 0.319 0.000 0.992 197 V HN 0.851 nan 8.190 nan 0.000 0.428 198 L N 6.424 127.694 121.223 0.078 0.000 2.313 198 L HA 0.715 5.055 4.340 -0.000 0.000 0.283 198 L C -1.007 175.814 176.870 -0.082 0.000 1.013 198 L CA -0.376 54.341 54.840 -0.205 0.000 0.816 198 L CB 1.515 43.306 42.059 -0.446 0.000 1.236 198 L HN 0.620 nan 8.230 nan 0.000 0.419 199 L N 6.265 127.396 121.223 -0.154 0.000 2.277 199 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 199 L C -0.854 176.038 176.870 0.036 0.000 1.028 199 L CA -0.003 54.904 54.840 0.112 0.000 0.835 199 L CB 0.933 43.127 42.059 0.225 0.000 1.215 199 L HN 0.803 nan 8.230 nan 0.000 0.425 200 M N 5.861 125.523 119.600 0.103 0.000 2.114 200 M HA 0.488 4.968 4.480 -0.000 0.000 0.332 200 M C -1.620 174.792 176.300 0.188 0.000 1.014 200 M CA -0.590 54.747 55.300 0.063 0.000 0.956 200 M CB 1.415 34.005 32.600 -0.015 0.000 1.551 200 M HN 0.404 nan 8.290 nan 0.000 0.427 201 V N 5.340 125.355 119.914 0.168 0.000 2.349 201 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 201 V C -0.399 175.770 176.094 0.125 0.000 1.014 201 V CA -0.788 61.639 62.300 0.211 0.000 0.826 201 V CB 1.450 33.443 31.823 0.284 0.000 1.009 201 V HN 0.741 nan 8.190 nan 0.000 0.431 202 N N 5.358 124.123 118.700 0.108 0.000 2.609 202 N HA 0.446 5.186 4.740 -0.000 0.000 0.234 202 N C -0.629 174.891 175.510 0.015 0.000 1.001 202 N CA -0.313 52.769 53.050 0.053 0.000 0.926 202 N CB 0.818 39.335 38.487 0.049 0.000 1.130 202 N HN 0.606 nan 8.380 nan 0.000 0.510 203 I N 4.044 124.596 120.570 -0.030 0.000 2.352 203 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 203 I C 1.440 177.461 176.117 -0.160 0.000 1.036 203 I CA -0.076 61.162 61.300 -0.103 0.000 1.336 203 I CB 0.866 38.793 38.000 -0.122 0.000 1.407 203 I HN 0.474 nan 8.210 nan 0.000 0.497 204 M N 1.928 121.412 119.600 -0.194 0.000 2.410 204 M HA 0.481 4.961 4.480 -0.000 0.000 0.376 204 M C -1.212 175.006 176.300 -0.136 0.000 1.051 204 M CA -0.228 55.004 55.300 -0.113 0.000 0.949 204 M CB 0.598 33.168 32.600 -0.049 0.000 1.577 204 M HN 0.218 nan 8.290 nan 0.000 0.560 205 D N 0.882 121.028 120.400 -0.422 0.000 2.787 205 D HA 0.574 5.214 4.640 -0.000 0.000 0.246 205 D C -1.516 174.412 176.300 -0.619 0.000 1.150 205 D CA 0.053 53.875 54.000 -0.298 0.000 0.864 205 D CB 1.782 42.495 40.800 -0.147 0.000 1.481 205 D HN 0.102 nan 8.370 nan 0.000 0.509 206 Y N 0.391 120.720 120.300 0.049 0.000 2.698 206 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 206 Y C -1.344 174.584 175.900 0.047 0.000 1.119 206 Y CA -1.882 56.255 58.100 0.061 0.000 1.109 206 Y CB 0.200 38.712 38.460 0.086 0.000 1.308 206 Y HN 0.167 nan 8.280 nan 0.000 0.499 207 P HA -0.264 nan 4.420 nan 0.000 0.230 207 P C -0.471 176.884 177.300 0.092 0.000 1.150 207 P CA 2.251 65.424 63.100 0.122 0.000 0.933 207 P CB 0.168 31.936 31.700 0.113 0.000 0.785 208 D N -4.162 116.299 120.400 0.103 0.000 2.661 208 D HA 0.141 4.781 4.640 -0.000 0.000 0.228 208 D C -0.454 175.896 176.300 0.082 0.000 1.183 208 D CA -0.567 53.476 54.000 0.072 0.000 0.844 208 D CB 0.779 41.608 40.800 0.048 0.000 1.555 208 D HN -0.157 nan 8.370 nan 0.000 0.453 209 Q N 1.260 121.095 119.800 0.059 0.000 2.185 209 Q HA 0.007 4.347 4.340 -0.000 0.000 0.179 209 Q C 0.467 176.497 176.000 0.049 0.000 0.810 209 Q CA 0.139 55.976 55.803 0.057 0.000 1.021 209 Q CB -0.152 28.609 28.738 0.038 0.000 1.244 209 Q HN 0.306 nan 8.270 nan 0.000 0.404 210 N N 0.794 119.527 118.700 0.054 0.000 2.591 210 N HA 0.001 4.741 4.740 -0.000 0.000 0.200 210 N C 0.891 176.413 175.510 0.020 0.000 1.040 210 N CA 0.441 53.505 53.050 0.023 0.000 0.911 210 N CB 0.434 38.924 38.487 0.005 0.000 1.259 210 N HN 0.190 nan 8.380 nan 0.000 0.438 211 R N 1.167 121.693 120.500 0.043 0.000 2.325 211 R HA 0.126 4.466 4.340 -0.000 0.000 0.214 211 R C 0.380 176.806 176.300 0.210 0.000 0.961 211 R CA -0.274 55.840 56.100 0.025 0.000 1.086 211 R CB -0.018 30.196 30.300 -0.144 0.000 1.037 211 R HN 0.154 nan 8.270 nan 0.000 0.493 212 R N 2.418 123.028 120.500 0.183 0.000 2.561 212 R HA -0.057 4.283 4.340 -0.000 0.000 0.347 212 R C -0.458 175.919 176.300 0.128 0.000 0.916 212 R CA 0.258 56.464 56.100 0.177 0.000 1.063 212 R CB 0.232 30.591 30.300 0.097 0.000 0.916 212 R HN 0.058 nan 8.270 nan 0.000 0.410 213 R N 5.527 126.105 120.500 0.132 0.000 2.605 213 R HA 0.084 4.424 4.340 -0.000 0.000 0.271 213 R C -0.076 176.236 176.300 0.019 0.000 1.418 213 R CA 0.100 56.220 56.100 0.033 0.000 1.102 213 R CB -0.042 30.196 30.300 -0.103 0.000 1.131 213 R HN 0.546 nan 8.270 nan 0.000 0.554 214 I N 1.454 122.044 120.570 0.032 0.000 2.471 214 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 214 I C 1.378 177.517 176.117 0.036 0.000 1.079 214 I CA 0.752 62.070 61.300 0.031 0.000 1.398 214 I CB 1.120 39.138 38.000 0.030 0.000 1.403 214 I HN 0.860 nan 8.210 nan 0.000 0.530 215 G N 4.152 112.974 108.800 0.037 0.000 2.195 215 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.224 215 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.224 215 G C 1.000 175.935 174.900 0.058 0.000 0.990 215 G CA 0.278 45.407 45.100 0.049 0.000 0.639 215 G HN 0.771 nan 8.290 nan 0.000 0.514 216 A N 1.231 124.075 122.820 0.040 0.000 1.902 216 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 216 A C 2.196 179.808 177.584 0.047 0.000 1.181 216 A CA 2.321 54.382 52.037 0.039 0.000 0.623 216 A CB -0.420 18.570 19.000 -0.017 0.000 0.818 216 A HN 0.956 nan 8.150 nan 0.000 0.443 217 E N 0.293 120.512 120.200 0.032 0.000 2.209 217 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 217 E C 1.597 178.215 176.600 0.030 0.000 0.993 217 E CA 1.424 57.841 56.400 0.028 0.000 0.819 217 E CB -0.465 29.249 29.700 0.022 0.000 0.745 217 E HN 0.455 nan 8.360 nan 0.000 0.477 218 K N 1.129 121.552 120.400 0.038 0.000 2.147 218 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 218 K C 1.334 177.958 176.600 0.040 0.000 1.049 218 K CA 1.300 57.607 56.287 0.033 0.000 0.936 218 K CB -0.108 32.416 32.500 0.040 0.000 0.722 218 K HN 0.143 nan 8.250 nan 0.000 0.446 219 D N -0.267 120.174 120.400 0.068 0.000 2.123 219 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 219 D C 1.906 178.239 176.300 0.056 0.000 0.976 219 D CA 0.861 54.911 54.000 0.084 0.000 0.831 219 D CB -0.115 40.775 40.800 0.150 0.000 0.974 219 D HN 0.061 nan 8.370 nan 0.000 0.469 220 S N 1.082 116.806 115.700 0.040 0.000 2.374 220 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 220 S C 1.830 176.413 174.600 -0.028 0.000 1.037 220 S CA 1.170 59.372 58.200 0.003 0.000 1.024 220 S CB -0.092 63.105 63.200 -0.005 0.000 0.861 220 S HN 0.318 nan 8.310 nan 0.000 0.456 221 K N 1.187 121.578 120.400 -0.015 0.000 2.026 221 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 221 K C 2.535 179.137 176.600 0.003 0.000 1.048 221 K CA 1.495 57.770 56.287 -0.021 0.000 0.929 221 K CB -0.348 32.145 32.500 -0.012 0.000 0.713 221 K HN 0.164 nan 8.250 nan 0.000 0.439 222 S N 1.641 117.347 115.700 0.010 0.000 2.353 222 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 222 S C 2.027 176.644 174.600 0.028 0.000 1.035 222 S CA 1.197 59.408 58.200 0.018 0.000 1.025 222 S CB -0.332 62.866 63.200 -0.004 0.000 0.902 222 S HN 0.166 nan 8.310 nan 0.000 0.440 223 L N 0.855 122.107 121.223 0.049 0.000 2.017 223 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 223 L C 2.289 179.233 176.870 0.124 0.000 1.073 223 L CA 1.203 56.121 54.840 0.130 0.000 0.745 223 L CB -0.587 41.550 42.059 0.131 0.000 0.894 223 L HN 0.285 nan 8.230 nan 0.000 0.432 224 I N -0.894 119.670 120.570 -0.010 0.000 2.127 224 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 224 I C 2.666 178.747 176.117 -0.059 0.000 1.075 224 I CA 1.614 62.847 61.300 -0.113 0.000 1.334 224 I CB -0.455 37.332 38.000 -0.354 0.000 1.040 224 I HN 0.332 nan 8.210 nan 0.000 0.405 225 H N 1.166 120.173 119.070 -0.105 0.000 2.289 225 H HA -0.267 4.289 4.556 -0.000 0.000 0.296 225 H C 1.965 177.204 175.328 -0.148 0.000 1.091 225 H CA 2.327 58.316 56.048 -0.098 0.000 1.274 225 H CB -0.429 29.275 29.762 -0.096 0.000 1.364 225 H HN 0.210 nan 8.280 nan 0.000 0.490 226 L N -0.468 120.501 121.223 -0.423 0.000 2.042 226 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 226 L C 1.888 178.305 176.870 -0.754 0.000 1.076 226 L CA 1.821 56.268 54.840 -0.654 0.000 0.749 226 L CB -0.939 40.725 42.059 -0.659 0.000 0.893 226 L HN 0.325 nan 8.230 nan 0.000 0.432 227 F N -0.736 118.980 119.950 -0.390 0.000 2.558 227 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 227 F C 2.505 178.177 175.800 -0.214 0.000 1.119 227 F CA 0.816 58.573 58.000 -0.404 0.000 1.451 227 F CB -0.329 38.424 39.000 -0.412 0.000 1.091 227 F HN 0.195 nan 8.300 nan 0.000 0.563 228 Q N 0.082 119.832 119.800 -0.084 0.000 2.123 228 Q HA -0.147 4.192 4.340 -0.000 0.000 0.199 228 Q C 1.848 177.806 176.000 -0.070 0.000 0.966 228 Q CA 1.083 56.872 55.803 -0.023 0.000 0.845 228 Q CB -0.086 28.646 28.738 -0.011 0.000 0.907 228 Q HN 0.352 nan 8.270 nan 0.000 0.439 229 E N 0.456 120.522 120.200 -0.223 0.000 2.274 229 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 229 E C 1.637 178.157 176.600 -0.134 0.000 0.996 229 E CA 0.614 56.894 56.400 -0.201 0.000 0.840 229 E CB 0.173 29.669 29.700 -0.340 0.000 0.772 229 E HN 0.396 nan 8.360 nan 0.000 0.491 230 L N 0.234 121.354 121.223 -0.173 0.000 2.592 230 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 230 L C -0.397 176.618 176.870 0.241 0.000 1.127 230 L CA -0.032 54.776 54.840 -0.053 0.000 0.884 230 L CB -0.565 41.275 42.059 -0.366 0.000 1.065 230 L HN 0.064 nan 8.230 nan 0.000 0.457 231 N N -1.067 117.743 118.700 0.183 0.000 2.754 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 231 N C -0.329 175.383 175.510 0.338 0.000 1.093 231 N CA 0.391 53.570 53.050 0.214 0.000 0.699 231 N CB -1.676 36.900 38.487 0.147 0.000 1.016 231 N HN 0.229 nan 8.380 nan 0.000 0.552 232 F N -0.062 119.941 119.950 0.088 0.000 2.378 232 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 232 F C 1.394 177.200 175.800 0.010 0.000 1.097 232 F CA -0.593 57.462 58.000 0.092 0.000 1.079 232 F CB 1.105 40.192 39.000 0.146 0.000 1.240 232 F HN -0.165 nan 8.300 nan 0.000 0.519 233 T N 4.174 118.766 114.554 0.065 0.000 2.743 233 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 233 T C -0.209 174.319 174.700 -0.286 0.000 0.945 233 T CA -0.245 61.766 62.100 -0.149 0.000 1.030 233 T CB 0.095 68.853 68.868 -0.183 0.000 0.912 233 T HN 0.231 nan 8.240 nan 0.000 0.483 234 I N 3.696 124.032 120.570 -0.391 0.000 2.404 234 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 234 I C -0.803 174.969 176.117 -0.575 0.000 0.992 234 I CA -0.778 60.308 61.300 -0.356 0.000 1.149 234 I CB 1.334 39.245 38.000 -0.150 0.000 1.315 234 I HN 0.566 nan 8.210 nan 0.000 0.446 235 F N 7.192 127.144 119.950 0.004 0.000 2.359 235 F HA 0.377 4.904 4.527 -0.000 0.000 0.370 235 F C -2.302 173.521 175.800 0.038 0.000 1.077 235 F CA -2.066 55.950 58.000 0.025 0.000 1.136 235 F CB 1.255 40.357 39.000 0.170 0.000 1.387 235 F HN 0.204 nan 8.300 nan 0.000 0.468 236 P HA 0.370 nan 4.420 nan 0.000 0.296 236 P C -1.535 175.632 177.300 -0.222 0.000 1.301 236 P CA -0.510 62.574 63.100 -0.026 0.000 0.862 236 P CB 1.820 33.465 31.700 -0.091 0.000 1.046 237 Y N 0.244 120.596 120.300 0.087 0.000 2.581 237 Y HA 0.580 5.129 4.550 -0.000 0.000 0.345 237 Y C 1.232 177.172 175.900 0.067 0.000 1.036 237 Y CA -0.344 57.809 58.100 0.088 0.000 1.042 237 Y CB 1.723 40.246 38.460 0.105 0.000 1.289 237 Y HN 0.471 nan 8.280 nan 0.000 0.471 238 G N 0.126 109.054 108.800 0.213 0.000 3.411 238 G HA2 0.095 4.055 3.960 -0.000 0.000 0.186 238 G HA3 0.095 4.055 3.960 -0.000 0.000 0.186 238 G C -0.477 174.487 174.900 0.106 0.000 1.766 238 G CA -0.682 44.489 45.100 0.117 0.000 0.971 238 G HN 0.511 nan 8.290 nan 0.000 0.590 239 N N 0.885 119.617 118.700 0.053 0.000 2.497 239 N HA 0.372 5.112 4.740 -0.000 0.000 0.268 239 N C -0.142 175.412 175.510 0.073 0.000 1.171 239 N CA 0.129 53.189 53.050 0.018 0.000 0.948 239 N CB 1.607 40.067 38.487 -0.045 0.000 1.069 239 N HN 0.464 nan 8.380 nan 0.000 0.460 240 V N -0.706 119.270 119.914 0.104 0.000 3.087 240 V HA 0.592 4.711 4.120 -0.000 0.000 0.306 240 V C -0.452 175.720 176.094 0.131 0.000 1.187 240 V CA -1.357 61.011 62.300 0.113 0.000 0.999 240 V CB 1.895 33.796 31.823 0.129 0.000 1.049 240 V HN 0.699 nan 8.190 nan 0.000 0.431 241 N N 1.000 119.719 118.700 0.033 0.000 2.458 241 N HA 0.332 5.072 4.740 -0.000 0.000 0.271 241 N C 0.859 176.156 175.510 -0.355 0.000 1.210 241 N CA -0.201 52.831 53.050 -0.030 0.000 0.978 241 N CB 0.943 39.428 38.487 -0.004 0.000 1.206 241 N HN 0.912 nan 8.380 nan 0.000 0.536 242 Q N -0.558 118.926 119.800 -0.527 0.000 2.133 242 Q HA -0.326 4.014 4.340 -0.000 0.000 0.208 242 Q C 0.691 176.580 176.000 -0.185 0.000 0.991 242 Q CA 2.311 57.668 55.803 -0.744 0.000 0.867 242 Q CB -0.245 28.376 28.738 -0.195 0.000 0.911 242 Q HN 0.834 nan 8.270 nan 0.000 0.417 243 D N -0.811 119.539 120.400 -0.084 0.000 2.117 243 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 243 D C 1.880 178.170 176.300 -0.017 0.000 0.982 243 D CA 1.378 55.374 54.000 -0.007 0.000 0.828 243 D CB 0.089 40.877 40.800 -0.019 0.000 0.967 243 D HN 0.356 nan 8.370 nan 0.000 0.464 244 Q N -0.907 118.860 119.800 -0.055 0.000 2.079 244 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 244 Q C 1.992 177.914 176.000 -0.129 0.000 0.974 244 Q CA 0.922 56.685 55.803 -0.068 0.000 0.840 244 Q CB -0.282 28.434 28.738 -0.038 0.000 0.898 244 Q HN 0.353 nan 8.270 nan 0.000 0.430 245 F N 0.785 120.564 119.950 -0.285 0.000 2.065 245 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 245 F C 1.624 177.197 175.800 -0.379 0.000 1.112 245 F CA 1.560 59.343 58.000 -0.361 0.000 1.212 245 F CB -0.387 38.297 39.000 -0.528 0.000 0.975 245 F HN -0.034 nan 8.300 nan 0.000 0.476 246 F N 0.388 120.120 119.950 -0.365 0.000 2.451 246 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 246 F C 2.405 177.976 175.800 -0.380 0.000 1.101 246 F CA 1.373 59.127 58.000 -0.409 0.000 1.436 246 F CB -0.492 38.408 39.000 -0.166 0.000 1.074 246 F HN -0.021 nan 8.300 nan 0.000 0.553 247 K N 0.634 120.939 120.400 -0.158 0.000 2.098 247 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 247 K C 1.972 178.427 176.600 -0.242 0.000 1.051 247 K CA 0.709 56.908 56.287 -0.148 0.000 0.957 247 K CB -0.078 32.364 32.500 -0.096 0.000 0.738 247 K HN 0.226 nan 8.250 nan 0.000 0.447 248 L N 1.052 122.060 121.223 -0.359 0.000 2.017 248 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 248 L C 2.486 179.094 176.870 -0.438 0.000 1.073 248 L CA 0.659 55.239 54.840 -0.433 0.000 0.745 248 L CB -0.625 41.021 42.059 -0.689 0.000 0.894 248 L HN 0.254 nan 8.230 nan 0.000 0.432 249 L N -0.167 120.682 121.223 -0.623 0.000 1.990 249 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 249 L C 2.473 179.077 176.870 -0.444 0.000 1.072 249 L CA 2.297 56.758 54.840 -0.631 0.000 0.755 249 L CB -0.954 40.485 42.059 -1.034 0.000 0.889 249 L HN 0.177 nan 8.230 nan 0.000 0.432 250 T N -0.651 113.686 114.554 -0.360 0.000 2.746 250 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 250 T C 1.926 176.561 174.700 -0.110 0.000 1.039 250 T CA 1.875 63.904 62.100 -0.118 0.000 1.142 250 T CB -0.279 68.556 68.868 -0.054 0.000 0.866 250 T HN 0.351 nan 8.240 nan 0.000 0.444 251 M N 0.573 120.089 119.600 -0.141 0.000 2.159 251 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 251 M C 2.168 178.402 176.300 -0.111 0.000 1.063 251 M CA 1.351 56.587 55.300 -0.107 0.000 1.110 251 M CB -0.187 32.345 32.600 -0.114 0.000 1.374 251 M HN 0.107 nan 8.290 nan 0.000 0.411 252 V N -0.078 119.741 119.914 -0.158 0.000 2.283 252 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 252 V C 2.434 178.525 176.094 -0.006 0.000 1.039 252 V CA 2.250 64.463 62.300 -0.145 0.000 1.016 252 V CB -1.146 30.614 31.823 -0.105 0.000 0.650 252 V HN 0.640 nan 8.190 nan 0.000 0.449 253 T N -3.094 111.431 114.554 -0.048 0.000 2.962 253 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 253 T C 1.702 176.386 174.700 -0.027 0.000 1.088 253 T CA 1.486 63.545 62.100 -0.069 0.000 1.127 253 T CB -0.192 68.582 68.868 -0.156 0.000 0.883 253 T HN 0.316 nan 8.240 nan 0.000 0.493 254 S N 1.416 117.093 115.700 -0.037 0.000 2.556 254 S HA 0.243 4.713 4.470 -0.000 0.000 0.216 254 S C 1.039 175.750 174.600 0.185 0.000 0.970 254 S CA -0.104 58.064 58.200 -0.053 0.000 0.912 254 S CB -0.134 63.006 63.200 -0.100 0.000 0.790 254 S HN 0.816 nan 8.310 nan 0.000 0.504 255 S N 1.705 117.519 115.700 0.189 0.000 2.579 255 S HA 0.120 4.590 4.470 -0.000 0.000 0.275 255 S C 1.477 176.206 174.600 0.215 0.000 1.345 255 S CA 0.039 58.363 58.200 0.206 0.000 1.031 255 S CB 1.137 64.478 63.200 0.235 0.000 0.892 255 S HN 0.340 nan 8.310 nan 0.000 0.529 256 S N 2.174 117.908 115.700 0.057 0.000 2.400 256 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 256 S C 1.430 175.980 174.600 -0.084 0.000 1.025 256 S CA 1.116 59.257 58.200 -0.098 0.000 0.993 256 S CB -1.232 61.839 63.200 -0.215 0.000 0.808 256 S HN 0.825 nan 8.310 nan 0.000 0.478 257 Y N 1.691 122.053 120.300 0.104 0.000 2.128 257 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 257 Y C 2.819 178.803 175.900 0.141 0.000 1.154 257 Y CA 1.278 59.473 58.100 0.157 0.000 1.149 257 Y CB -0.728 37.926 38.460 0.324 0.000 0.976 257 Y HN 0.146 nan 8.280 nan 0.000 0.505 258 V N 0.091 120.214 119.914 0.348 0.000 2.667 258 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 258 V C 2.280 178.456 176.094 0.136 0.000 1.065 258 V CA 1.827 64.301 62.300 0.289 0.000 1.083 258 V CB -0.603 31.416 31.823 0.326 0.000 0.692 258 V HN 0.452 nan 8.190 nan 0.000 0.468 259 Q N 0.562 120.319 119.800 -0.071 0.000 2.135 259 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 259 Q C 1.469 177.314 176.000 -0.259 0.000 0.981 259 Q CA 1.952 57.408 55.803 -0.579 0.000 0.856 259 Q CB 0.002 28.126 28.738 -1.023 0.000 0.902 259 Q HN 0.637 nan 8.270 nan 0.000 0.425 260 N N -0.201 118.433 118.700 -0.111 0.000 2.184 260 N HA 0.035 4.775 4.740 -0.000 0.000 0.206 260 N C -0.339 175.182 175.510 0.018 0.000 1.151 260 N CA 0.173 53.194 53.050 -0.048 0.000 0.878 260 N CB 0.819 39.278 38.487 -0.048 0.000 1.014 260 N HN 0.076 nan 8.380 nan 0.000 0.512 261 T N 0.294 114.882 114.554 0.057 0.000 2.868 261 T HA 0.120 4.469 4.350 -0.000 0.000 0.292 261 T C 1.138 175.865 174.700 0.045 0.000 1.028 261 T CA 0.094 62.229 62.100 0.057 0.000 1.059 261 T CB 1.281 70.204 68.868 0.093 0.000 0.991 261 T HN 0.092 nan 8.240 nan 0.000 0.531 262 E N 0.435 120.643 120.200 0.013 0.000 2.400 262 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 262 E C 0.240 176.865 176.600 0.042 0.000 1.012 262 E CA -0.075 56.347 56.400 0.036 0.000 0.875 262 E CB 0.429 30.156 29.700 0.045 0.000 0.859 262 E HN 0.462 nan 8.360 nan 0.000 0.498 263 C N -0.125 119.188 119.300 0.021 0.000 2.985 263 C HA 0.548 5.008 4.460 -0.000 0.000 0.332 263 C C -1.912 173.186 174.990 0.181 0.000 1.164 263 C CA -1.003 58.075 59.018 0.101 0.000 1.347 263 C CB 0.539 28.392 27.740 0.189 0.000 1.764 263 C HN 0.260 nan 8.230 nan 0.000 0.489 264 F N 5.207 125.238 119.950 0.134 0.000 2.493 264 F HA 0.788 5.315 4.527 -0.000 0.000 0.329 264 F C -0.894 175.014 175.800 0.180 0.000 1.126 264 F CA -0.443 57.660 58.000 0.172 0.000 0.937 264 F CB 1.655 40.758 39.000 0.173 0.000 1.146 264 F HN 0.469 nan 8.300 nan 0.000 0.442 265 V N 7.774 127.324 119.914 -0.607 0.000 2.531 265 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 265 V C -0.502 175.108 176.094 -0.807 0.000 1.034 265 V CA -0.714 61.294 62.300 -0.487 0.000 0.865 265 V CB 1.759 33.425 31.823 -0.262 0.000 0.995 265 V HN 0.890 nan 8.190 nan 0.000 0.424 266 M N 5.615 124.897 119.600 -0.531 0.000 2.383 266 M HA 0.757 5.237 4.480 -0.000 0.000 0.325 266 M C -1.946 174.169 176.300 -0.308 0.000 1.092 266 M CA -0.534 54.573 55.300 -0.321 0.000 0.961 266 M CB 1.934 34.572 32.600 0.063 0.000 1.672 266 M HN 0.431 nan 8.290 nan 0.000 0.438 267 V N 5.942 125.715 119.914 -0.235 0.000 2.409 267 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 267 V C -1.078 174.948 176.094 -0.114 0.000 1.017 267 V CA -0.746 61.421 62.300 -0.221 0.000 0.841 267 V CB 1.447 33.174 31.823 -0.159 0.000 1.003 267 V HN 0.766 nan 8.190 nan 0.000 0.426 268 L N 6.751 127.871 121.223 -0.172 0.000 2.280 268 L HA 0.695 5.035 4.340 -0.000 0.000 0.287 268 L C -0.393 176.513 176.870 0.059 0.000 1.023 268 L CA -0.030 54.790 54.840 -0.033 0.000 0.819 268 L CB 1.310 43.350 42.059 -0.030 0.000 1.212 268 L HN 0.653 nan 8.230 nan 0.000 0.420 269 M N 5.695 125.355 119.600 0.101 0.000 2.078 269 M HA 0.512 4.992 4.480 -0.000 0.000 0.320 269 M C -0.148 176.153 176.300 0.001 0.000 0.969 269 M CA -0.082 55.347 55.300 0.216 0.000 0.929 269 M CB 1.634 34.396 32.600 0.270 0.000 1.504 269 M HN 0.788 nan 8.290 nan 0.000 0.419 270 T N -0.060 114.470 114.554 -0.040 0.000 2.630 270 T HA 0.421 4.771 4.350 -0.000 0.000 0.300 270 T C -1.505 173.049 174.700 -0.242 0.000 1.261 270 T CA -0.698 61.281 62.100 -0.201 0.000 1.060 270 T CB 1.146 69.918 68.868 -0.161 0.000 1.670 270 T HN 0.605 nan 8.240 nan 0.000 0.473 271 H N -0.395 118.612 119.070 -0.105 0.000 2.467 271 H HA 0.618 5.174 4.556 -0.000 0.000 0.331 271 H C 0.420 175.690 175.328 -0.098 0.000 1.120 271 H CA -0.126 55.832 56.048 -0.149 0.000 1.270 271 H CB 1.200 30.759 29.762 -0.338 0.000 1.466 271 H HN 0.812 nan 8.280 nan 0.000 0.504 272 G N 1.475 110.327 108.800 0.086 0.000 2.495 272 G HA2 0.305 4.265 3.960 -0.000 0.000 0.318 272 G HA3 0.305 4.265 3.960 -0.000 0.000 0.318 272 G C -0.559 174.330 174.900 -0.019 0.000 1.257 272 G CA -0.575 44.531 45.100 0.011 0.000 0.962 272 G HN 0.518 nan 8.290 nan 0.000 0.483 273 N N -0.493 118.184 118.700 -0.038 0.000 2.292 273 N HA 0.537 5.277 4.740 -0.000 0.000 0.303 273 N C -0.277 175.203 175.510 -0.051 0.000 1.140 273 N CA -0.625 52.398 53.050 -0.045 0.000 0.788 273 N CB 2.102 40.568 38.487 -0.035 0.000 1.361 273 N HN 0.160 nan 8.380 nan 0.000 0.489 274 S N 0.861 116.528 115.700 -0.055 0.000 2.460 274 S HA 0.215 4.685 4.470 -0.000 0.000 0.211 274 S C -0.526 174.048 174.600 -0.045 0.000 1.312 274 S CA -0.581 57.583 58.200 -0.059 0.000 1.256 274 S CB -0.166 62.990 63.200 -0.073 0.000 1.086 274 S HN 0.393 nan 8.310 nan 0.000 0.507 275 V N 3.532 123.427 119.914 -0.033 0.000 2.458 275 V HA 0.051 4.171 4.120 -0.000 0.000 0.287 275 V C 0.998 177.078 176.094 -0.023 0.000 1.009 275 V CA 0.374 62.661 62.300 -0.023 0.000 1.091 275 V CB -0.770 31.047 31.823 -0.011 0.000 0.960 275 V HN 0.675 nan 8.190 nan 0.000 0.476 276 E N 3.966 124.152 120.200 -0.023 0.000 3.303 276 E HA -0.280 4.070 4.350 -0.000 0.000 0.309 276 E C 1.391 177.974 176.600 -0.028 0.000 1.470 276 E CA 1.461 57.848 56.400 -0.022 0.000 1.869 276 E CB -1.273 28.418 29.700 -0.015 0.000 1.914 276 E HN 0.850 nan 8.360 nan 0.000 0.498 277 G N 1.097 109.882 108.800 -0.025 0.000 3.042 277 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 277 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 277 G C 0.459 175.339 174.900 -0.033 0.000 1.166 277 G CA 0.203 45.285 45.100 -0.030 0.000 0.767 277 G HN 0.011 nan 8.290 nan 0.000 0.546 278 K N 0.163 120.546 120.400 -0.028 0.000 2.106 278 K HA 0.457 4.777 4.320 -0.000 0.000 0.246 278 K C -0.812 175.764 176.600 -0.041 0.000 0.987 278 K CA -0.520 55.752 56.287 -0.027 0.000 0.904 278 K CB 1.871 34.365 32.500 -0.010 0.000 1.071 278 K HN 0.111 nan 8.250 nan 0.000 0.453 279 E N 1.737 121.910 120.200 -0.046 0.000 2.210 279 E HA 0.224 4.573 4.350 -0.000 0.000 0.266 279 E C -1.342 175.230 176.600 -0.047 0.000 0.883 279 E CA -0.580 55.780 56.400 -0.067 0.000 0.761 279 E CB 1.167 30.803 29.700 -0.107 0.000 1.156 279 E HN 0.303 nan 8.360 nan 0.000 0.412 280 K N 1.715 122.089 120.400 -0.043 0.000 2.352 280 K HA 0.658 4.978 4.320 -0.000 0.000 0.240 280 K C -1.289 175.279 176.600 -0.052 0.000 1.017 280 K CA -1.054 55.221 56.287 -0.019 0.000 0.851 280 K CB 2.334 34.838 32.500 0.007 0.000 1.261 280 K HN 0.214 nan 8.250 nan 0.000 0.451 281 V N 1.378 121.256 119.914 -0.061 0.000 2.638 281 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 281 V C -0.616 175.306 176.094 -0.286 0.000 1.052 281 V CA -0.887 61.299 62.300 -0.190 0.000 0.885 281 V CB 1.830 33.483 31.823 -0.284 0.000 0.999 281 V HN 0.691 nan 8.190 nan 0.000 0.424 282 E N 2.510 122.547 120.200 -0.273 0.000 2.283 282 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 282 E C -1.416 174.943 176.600 -0.403 0.000 1.031 282 E CA -0.205 56.106 56.400 -0.148 0.000 0.868 282 E CB 1.709 31.452 29.700 0.070 0.000 1.094 282 E HN 0.490 nan 8.360 nan 0.000 0.401 283 F N -0.148 119.900 119.950 0.163 0.000 2.740 283 F HA 0.326 4.853 4.527 -0.000 0.000 0.357 283 F C 1.584 177.400 175.800 0.026 0.000 1.141 283 F CA -0.941 57.099 58.000 0.067 0.000 1.044 283 F CB 0.604 39.622 39.000 0.029 0.000 1.430 283 F HN 0.313 nan 8.300 nan 0.000 0.518 284 R N 0.901 121.468 120.500 0.113 0.000 2.113 284 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 284 R C 1.026 177.348 176.300 0.036 0.000 1.142 284 R CA 2.577 58.631 56.100 -0.076 0.000 0.953 284 R CB -0.809 29.470 30.300 -0.035 0.000 0.860 284 R HN 0.833 nan 8.270 nan 0.000 0.438 285 D N -1.318 119.149 120.400 0.113 0.000 2.371 285 D HA 0.029 4.669 4.640 -0.000 0.000 0.234 285 D C 1.166 177.557 176.300 0.150 0.000 1.049 285 D CA 0.935 55.002 54.000 0.110 0.000 0.907 285 D CB -0.206 40.650 40.800 0.093 0.000 0.891 285 D HN 0.540 nan 8.370 nan 0.000 0.531 286 G N 0.110 109.040 108.800 0.216 0.000 2.245 286 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 286 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 286 G C 0.557 175.580 174.900 0.204 0.000 0.985 286 G CA 0.694 45.932 45.100 0.230 0.000 0.625 286 G HN 0.877 nan 8.290 nan 0.000 0.536 287 S N -0.488 115.347 115.700 0.224 0.000 2.580 287 S HA 0.635 5.105 4.470 -0.000 0.000 0.266 287 S C 0.476 175.251 174.600 0.292 0.000 1.354 287 S CA 0.290 58.625 58.200 0.224 0.000 1.008 287 S CB 1.938 65.262 63.200 0.206 0.000 0.898 287 S HN 1.934 nan 8.310 nan 0.000 0.555 288 V N -1.919 118.140 119.914 0.242 0.000 3.102 288 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 288 V C -0.768 175.482 176.094 0.261 0.000 1.135 288 V CA -0.888 61.545 62.300 0.223 0.000 1.022 288 V CB 1.449 33.341 31.823 0.114 0.000 1.056 288 V HN 0.907 nan 8.190 nan 0.000 0.436 289 V N 0.289 120.359 119.914 0.261 0.000 3.087 289 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 289 V C -1.294 174.910 176.094 0.184 0.000 1.187 289 V CA -0.534 61.934 62.300 0.281 0.000 0.999 289 V CB 2.092 34.230 31.823 0.525 0.000 1.049 289 V HN 1.002 nan 8.190 nan 0.000 0.431 290 D N 1.945 122.438 120.400 0.154 0.000 2.371 290 D HA 0.198 4.838 4.640 -0.000 0.000 0.256 290 D C 0.882 177.257 176.300 0.125 0.000 1.193 290 D CA 0.149 54.209 54.000 0.101 0.000 0.881 290 D CB 1.369 42.218 40.800 0.081 0.000 1.143 290 D HN 0.623 nan 8.370 nan 0.000 0.473 291 M N 2.220 121.845 119.600 0.041 0.000 2.267 291 M HA -0.236 4.244 4.480 -0.000 0.000 0.263 291 M C 1.696 178.043 176.300 0.078 0.000 1.063 291 M CA 1.337 56.632 55.300 -0.008 0.000 1.090 291 M CB 0.200 32.677 32.600 -0.204 0.000 1.392 291 M HN 0.318 nan 8.290 nan 0.000 0.422 292 Q N 0.560 120.410 119.800 0.083 0.000 2.096 292 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 292 Q C 1.938 178.049 176.000 0.185 0.000 0.982 292 Q CA 1.877 57.749 55.803 0.114 0.000 0.850 292 Q CB -0.285 28.502 28.738 0.081 0.000 0.901 292 Q HN 0.476 nan 8.270 nan 0.000 0.422 293 K N 0.656 121.180 120.400 0.208 0.000 2.001 293 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 293 K C 2.064 178.923 176.600 0.432 0.000 1.050 293 K CA 1.532 57.980 56.287 0.269 0.000 0.934 293 K CB -0.533 32.133 32.500 0.277 0.000 0.718 293 K HN 0.190 nan 8.250 nan 0.000 0.443 294 I N 0.690 121.571 120.570 0.518 0.000 2.118 294 I HA -0.385 3.784 4.170 -0.000 0.000 0.241 294 I C 2.251 178.728 176.117 0.600 0.000 1.070 294 I CA 1.788 63.441 61.300 0.588 0.000 1.327 294 I CB -0.411 37.906 38.000 0.528 0.000 1.034 294 I HN 0.225 nan 8.210 nan 0.000 0.405 295 K N 0.695 121.380 120.400 0.474 0.000 2.032 295 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 295 K C 1.692 178.578 176.600 0.476 0.000 1.048 295 K CA 2.036 58.612 56.287 0.483 0.000 0.927 295 K CB -0.368 32.306 32.500 0.290 0.000 0.712 295 K HN 0.249 nan 8.250 nan 0.000 0.441 296 D N -0.129 120.466 120.400 0.326 0.000 2.228 296 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 296 D C 1.661 178.069 176.300 0.180 0.000 0.988 296 D CA 0.910 55.043 54.000 0.222 0.000 0.864 296 D CB -0.218 40.678 40.800 0.160 0.000 0.928 296 D HN 0.297 nan 8.370 nan 0.000 0.469 297 H N -0.620 118.529 119.070 0.132 0.000 2.489 297 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 297 H C 0.735 175.872 175.328 -0.318 0.000 1.082 297 H CA 0.860 56.839 56.048 -0.115 0.000 1.295 297 H CB -0.167 29.466 29.762 -0.216 0.000 1.380 297 H HN 0.217 nan 8.280 nan 0.000 0.548 298 F N 1.948 121.923 119.950 0.041 0.000 2.664 298 F HA 0.091 4.618 4.527 -0.000 0.000 0.301 298 F C 1.021 176.799 175.800 -0.037 0.000 1.126 298 F CA -0.379 57.606 58.000 -0.025 0.000 1.373 298 F CB 0.002 39.048 39.000 0.076 0.000 1.042 298 F HN 0.198 nan 8.300 nan 0.000 0.535 299 Q N -0.409 119.418 119.800 0.046 0.000 2.392 299 Q HA 0.094 4.434 4.340 -0.000 0.000 0.262 299 Q C 1.489 177.475 176.000 -0.023 0.000 1.003 299 Q CA 0.478 56.301 55.803 0.034 0.000 0.888 299 Q CB 0.758 29.503 28.738 0.013 0.000 1.260 299 Q HN 0.359 nan 8.270 nan 0.000 0.435 300 T N -0.025 114.533 114.554 0.007 0.000 2.714 300 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 300 T C 1.768 176.436 174.700 -0.054 0.000 1.036 300 T CA 1.567 63.662 62.100 -0.009 0.000 1.148 300 T CB -0.625 68.252 68.868 0.015 0.000 0.856 300 T HN 0.702 nan 8.240 nan 0.000 0.462 301 A N 2.204 124.988 122.820 -0.060 0.000 1.883 301 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 301 A C 2.462 179.961 177.584 -0.141 0.000 1.186 301 A CA 1.892 53.881 52.037 -0.081 0.000 0.624 301 A CB -0.591 18.370 19.000 -0.064 0.000 0.822 301 A HN 0.667 nan 8.150 nan 0.000 0.444 302 K N -1.858 118.424 120.400 -0.197 0.000 2.228 302 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 302 K C 0.064 176.427 176.600 -0.394 0.000 1.051 302 K CA 0.712 56.809 56.287 -0.318 0.000 0.960 302 K CB -0.014 32.218 32.500 -0.447 0.000 0.743 302 K HN 0.398 nan 8.250 nan 0.000 0.458 303 C N 1.947 121.056 119.300 -0.318 0.000 2.878 303 C HA 0.269 4.729 4.460 -0.000 0.000 0.313 303 C C -1.758 173.142 174.990 -0.150 0.000 1.397 303 C CA -1.506 57.344 59.018 -0.279 0.000 1.636 303 C CB 0.037 27.630 27.740 -0.244 0.000 2.075 303 C HN 0.242 nan 8.230 nan 0.000 0.518 304 P HA -0.187 nan 4.420 nan 0.000 0.216 304 P C 1.116 178.487 177.300 0.118 0.000 1.154 304 P CA 1.671 64.734 63.100 -0.062 0.000 0.865 304 P CB -0.070 31.550 31.700 -0.133 0.000 0.789 305 Y N -1.534 118.750 120.300 -0.026 0.000 2.574 305 Y HA -0.017 4.533 4.550 -0.000 0.000 0.294 305 Y C 1.779 177.688 175.900 0.015 0.000 1.142 305 Y CA -0.115 57.983 58.100 -0.002 0.000 1.314 305 Y CB -0.329 38.130 38.460 -0.001 0.000 0.991 305 Y HN -0.049 nan 8.280 nan 0.000 0.555 306 L N -0.533 120.781 121.223 0.151 0.000 2.766 306 L HA 0.140 4.480 4.340 -0.000 0.000 0.242 306 L C 0.240 177.173 176.870 0.105 0.000 1.136 306 L CA -0.265 54.647 54.840 0.121 0.000 0.933 306 L CB 0.533 42.655 42.059 0.105 0.000 1.241 306 L HN -0.142 nan 8.230 nan 0.000 0.522 307 V N 1.777 121.748 119.914 0.095 0.000 2.557 307 V HA -0.084 4.036 4.120 -0.000 0.000 0.301 307 V C 0.718 176.867 176.094 0.091 0.000 1.026 307 V CA 0.768 63.119 62.300 0.084 0.000 1.137 307 V CB 0.031 31.896 31.823 0.070 0.000 0.917 307 V HN 0.704 nan 8.190 nan 0.000 0.484 308 N N 1.879 120.638 118.700 0.099 0.000 2.741 308 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 308 N C -0.271 175.319 175.510 0.134 0.000 1.112 308 N CA 1.036 54.160 53.050 0.124 0.000 0.750 308 N CB -0.655 37.894 38.487 0.104 0.000 1.119 308 N HN 0.744 nan 8.380 nan 0.000 0.561 309 K N 0.088 120.530 120.400 0.071 0.000 2.259 309 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 309 K C -2.733 173.751 176.600 -0.192 0.000 0.942 309 K CA -2.061 54.220 56.287 -0.009 0.000 0.816 309 K CB 1.594 34.129 32.500 0.058 0.000 1.155 309 K HN -0.219 nan 8.250 nan 0.000 0.428 310 P HA 0.051 nan 4.420 nan 0.000 0.266 310 P C -1.336 175.962 177.300 -0.003 0.000 1.215 310 P CA 0.054 62.815 63.100 -0.564 0.000 0.763 310 P CB 0.368 31.667 31.700 -0.669 0.000 0.806 311 K N 2.290 122.771 120.400 0.134 0.000 2.413 311 K HA 0.484 4.804 4.320 -0.000 0.000 0.257 311 K C -1.118 175.536 176.600 0.089 0.000 0.946 311 K CA -0.869 55.523 56.287 0.175 0.000 0.823 311 K CB 1.920 34.486 32.500 0.110 0.000 1.109 311 K HN 0.104 nan 8.250 nan 0.000 0.427 312 V N 5.250 125.192 119.914 0.047 0.000 2.326 312 V HA 0.323 4.443 4.120 -0.000 0.000 0.281 312 V C -0.476 175.508 176.094 -0.183 0.000 1.015 312 V CA -0.820 61.424 62.300 -0.093 0.000 0.823 312 V CB 0.814 32.614 31.823 -0.039 0.000 1.009 312 V HN 0.609 nan 8.190 nan 0.000 0.436 313 L N 6.047 127.126 121.223 -0.241 0.000 2.265 313 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 313 L C -0.237 176.346 176.870 -0.478 0.000 1.033 313 L CA -0.172 54.460 54.840 -0.347 0.000 0.814 313 L CB 1.200 43.128 42.059 -0.218 0.000 1.203 313 L HN 0.497 nan 8.230 nan 0.000 0.423 314 M N 4.181 123.390 119.600 -0.652 0.000 2.243 314 M HA 0.428 4.908 4.480 -0.000 0.000 0.324 314 M C -1.229 174.628 176.300 -0.739 0.000 1.031 314 M CA -0.183 54.775 55.300 -0.569 0.000 0.949 314 M CB 1.773 34.147 32.600 -0.376 0.000 1.615 314 M HN 0.339 nan 8.290 nan 0.000 0.430 315 F N 3.428 123.287 119.950 -0.152 0.000 2.531 315 F HA 0.336 4.863 4.527 -0.000 0.000 0.333 315 F C -1.583 174.138 175.800 -0.132 0.000 1.292 315 F CA -1.644 56.320 58.000 -0.059 0.000 1.184 315 F CB 0.298 39.313 39.000 0.025 0.000 1.426 315 F HN 0.415 nan 8.300 nan 0.000 0.559 316 P HA -0.157 nan 4.420 nan 0.000 0.229 316 P C -0.131 176.788 177.300 -0.634 0.000 1.150 316 P CA 1.225 64.040 63.100 -0.475 0.000 0.765 316 P CB -0.067 31.386 31.700 -0.412 0.000 0.783 317 F N 0.183 120.158 119.950 0.042 0.000 2.564 317 F HA 0.564 5.091 4.527 -0.000 0.000 0.361 317 F C 0.700 176.530 175.800 0.050 0.000 1.161 317 F CA -0.904 57.125 58.000 0.050 0.000 1.198 317 F CB 0.735 39.765 39.000 0.050 0.000 1.424 317 F HN -0.096 nan 8.300 nan 0.000 0.517 359 T N -1.540 113.019 114.554 0.009 0.000 3.403 359 T HA 0.380 4.730 4.350 -0.000 0.000 0.308 359 T C -0.335 174.371 174.700 0.011 0.000 0.952 359 T CA -0.424 61.681 62.100 0.008 0.000 0.970 359 T CB -0.646 68.225 68.868 0.006 0.000 1.189 359 T HN 0.265 nan 8.240 nan 0.000 0.528 360 N N 1.807 120.515 118.700 0.013 0.000 2.414 360 N HA 0.438 5.178 4.740 -0.000 0.000 0.256 360 N C -0.194 175.329 175.510 0.020 0.000 1.029 360 N CA -0.633 52.427 53.050 0.018 0.000 0.948 360 N CB 1.629 40.128 38.487 0.019 0.000 1.102 360 N HN 0.093 nan 8.380 nan 0.000 0.496 361 V N 3.891 123.818 119.914 0.022 0.000 2.814 361 V HA -0.038 4.082 4.120 -0.000 0.000 0.307 361 V C -1.373 174.740 176.094 0.032 0.000 1.089 361 V CA -0.828 61.487 62.300 0.024 0.000 1.212 361 V CB -0.385 31.454 31.823 0.027 0.000 0.912 361 V HN 0.632 nan 8.190 nan 0.000 0.497 362 P HA 0.025 nan 4.420 nan 0.000 0.271 362 P C -0.171 177.160 177.300 0.052 0.000 1.212 362 P CA 0.347 63.469 63.100 0.037 0.000 0.788 362 P CB 0.294 32.013 31.700 0.031 0.000 0.865 363 S N -0.037 115.698 115.700 0.058 0.000 2.747 363 S HA 0.558 5.028 4.470 -0.000 0.000 0.300 363 S C -0.426 174.227 174.600 0.088 0.000 1.121 363 S CA -0.835 57.409 58.200 0.074 0.000 0.995 363 S CB 0.217 63.459 63.200 0.069 0.000 1.113 363 S HN 0.255 nan 8.310 nan 0.000 0.547 364 L N 1.677 122.965 121.223 0.108 0.000 2.439 364 L HA 0.772 5.111 4.340 -0.000 0.000 0.259 364 L C 0.291 177.236 176.870 0.126 0.000 1.129 364 L CA -0.647 54.269 54.840 0.127 0.000 0.803 364 L CB 1.213 43.361 42.059 0.149 0.000 1.161 364 L HN 0.797 nan 8.230 nan 0.000 0.462 365 A N -0.243 122.659 122.820 0.136 0.000 2.515 365 A HA 0.461 4.781 4.320 -0.000 0.000 0.296 365 A C -0.704 176.986 177.584 0.176 0.000 1.094 365 A CA -0.509 51.614 52.037 0.144 0.000 0.718 365 A CB 1.176 20.246 19.000 0.117 0.000 1.307 365 A HN 0.869 nan 8.150 nan 0.000 0.408 366 D N 0.386 120.914 120.400 0.213 0.000 2.702 366 D HA -0.130 4.509 4.640 -0.000 0.000 0.233 366 D C -0.292 176.220 176.300 0.354 0.000 1.164 366 D CA 1.896 56.042 54.000 0.243 0.000 0.638 366 D CB -1.185 39.694 40.800 0.131 0.000 1.041 366 D HN 0.538 nan 8.370 nan 0.000 0.422 367 T N 0.399 115.189 114.554 0.392 0.000 2.893 367 T HA 0.650 5.000 4.350 -0.000 0.000 0.293 367 T C 0.323 175.097 174.700 0.123 0.000 1.027 367 T CA -0.625 61.627 62.100 0.253 0.000 0.988 367 T CB 2.316 71.260 68.868 0.127 0.000 1.043 367 T HN 0.023 nan 8.240 nan 0.000 0.461 368 L N 2.411 123.571 121.223 -0.105 0.000 2.362 368 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 368 L C -0.871 175.898 176.870 -0.168 0.000 0.998 368 L CA -1.159 53.532 54.840 -0.247 0.000 0.820 368 L CB 2.042 43.727 42.059 -0.622 0.000 1.270 368 L HN 0.349 nan 8.230 nan 0.000 0.415 369 V N 2.002 121.842 119.914 -0.124 0.000 2.350 369 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 369 V C -0.310 175.507 176.094 -0.461 0.000 1.014 369 V CA -0.532 61.639 62.300 -0.215 0.000 0.831 369 V CB 1.491 33.239 31.823 -0.126 0.000 1.000 369 V HN 0.824 nan 8.190 nan 0.000 0.433 370 C N 5.465 124.491 119.300 -0.457 0.000 2.341 370 C HA 0.831 5.290 4.460 -0.000 0.000 0.338 370 C C -0.418 174.249 174.990 -0.539 0.000 1.257 370 C CA -0.983 57.786 59.018 -0.415 0.000 1.883 370 C CB 0.021 27.609 27.740 -0.254 0.000 2.334 370 C HN 0.770 nan 8.230 nan 0.000 0.524 371 Y N -0.102 120.120 120.300 -0.130 0.000 2.605 371 Y HA 0.625 5.174 4.550 -0.000 0.000 0.343 371 Y C 0.300 175.847 175.900 -0.588 0.000 1.036 371 Y CA -1.086 56.860 58.100 -0.256 0.000 1.065 371 Y CB 1.221 39.606 38.460 -0.125 0.000 1.288 371 Y HN 0.660 nan 8.280 nan 0.000 0.481 372 A N 1.328 123.892 122.820 -0.427 0.000 3.257 372 A HA 0.268 4.588 4.320 -0.000 0.000 0.308 372 A C -0.322 177.162 177.584 -0.165 0.000 1.175 372 A CA -0.621 51.101 52.037 -0.524 0.000 1.018 372 A CB -1.171 17.471 19.000 -0.597 0.000 1.088 372 A HN 0.729 nan 8.150 nan 0.000 0.567 373 N N 1.531 120.183 118.700 -0.080 0.000 2.328 373 N HA 0.042 4.782 4.740 -0.000 0.000 0.290 373 N C -0.674 174.813 175.510 -0.039 0.000 1.355 373 N CA 1.332 54.346 53.050 -0.061 0.000 1.009 373 N CB -0.087 38.374 38.487 -0.044 0.000 1.426 373 N HN 0.358 nan 8.380 nan 0.000 0.488 374 T N 3.771 118.296 114.554 -0.049 0.000 3.435 374 T HA 0.189 4.539 4.350 -0.000 0.000 0.344 374 T C -2.659 172.000 174.700 -0.070 0.000 1.211 374 T CA -0.748 61.331 62.100 -0.035 0.000 1.104 374 T CB 2.032 70.906 68.868 0.011 0.000 1.196 374 T HN 0.252 nan 8.240 nan 0.000 0.471 375 P HA 0.359 nan 4.420 nan 0.000 0.228 375 P C 0.077 177.240 177.300 -0.228 0.000 1.764 375 P CA -0.056 62.942 63.100 -0.170 0.000 0.929 375 P CB -0.190 31.428 31.700 -0.137 0.000 1.675 376 G N -0.329 108.371 108.800 -0.167 0.000 2.619 376 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 376 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 376 G C -0.432 174.480 174.900 0.020 0.000 1.334 376 G CA -0.752 44.284 45.100 -0.106 0.000 0.934 376 G HN 0.216 nan 8.290 nan 0.000 0.476 377 Y N -1.396 118.936 120.300 0.054 0.000 2.438 377 Y HA 0.441 4.991 4.550 -0.000 0.000 0.274 377 Y C 0.118 176.069 175.900 0.085 0.000 1.085 377 Y CA -0.720 57.435 58.100 0.093 0.000 1.199 377 Y CB 0.739 39.244 38.460 0.076 0.000 1.317 377 Y HN 0.210 nan 8.280 nan 0.000 0.545 378 V N 3.001 123.101 119.914 0.311 0.000 2.383 378 V HA 0.519 4.639 4.120 -0.000 0.000 0.275 378 V C -0.264 175.877 176.094 0.077 0.000 1.036 378 V CA 0.131 62.492 62.300 0.101 0.000 0.889 378 V CB 1.117 32.945 31.823 0.009 0.000 0.985 378 V HN 0.355 nan 8.190 nan 0.000 0.459 379 T N 2.619 117.196 114.554 0.038 0.000 2.853 379 T HA 0.416 4.766 4.350 -0.000 0.000 0.311 379 T C 0.056 174.720 174.700 -0.060 0.000 1.307 379 T CA -0.340 61.730 62.100 -0.050 0.000 1.019 379 T CB 1.092 69.904 68.868 -0.094 0.000 1.264 379 T HN 0.869 nan 8.240 nan 0.000 0.497 380 H N 1.892 120.767 119.070 -0.327 0.000 2.861 380 H HA -0.274 4.281 4.556 -0.000 0.000 0.289 380 H C 1.469 176.702 175.328 -0.158 0.000 1.176 380 H CA 1.960 57.807 56.048 -0.336 0.000 1.146 380 H CB -0.680 28.790 29.762 -0.486 0.000 1.330 380 H HN 0.997 nan 8.280 nan 0.000 0.379 381 R N -0.058 120.399 120.500 -0.071 0.000 4.070 381 R HA -0.240 4.100 4.340 -0.000 0.000 0.439 381 R C -0.613 175.704 176.300 0.028 0.000 0.831 381 R CA 2.776 58.853 56.100 -0.039 0.000 1.684 381 R CB -1.829 28.422 30.300 -0.082 0.000 2.331 381 R HN 0.539 nan 8.270 nan 0.000 0.477 382 D N 0.295 120.760 120.400 0.109 0.000 3.078 382 D HA 0.388 5.028 4.640 -0.000 0.000 0.363 382 D C -0.066 176.294 176.300 0.100 0.000 1.391 382 D CA -0.342 53.718 54.000 0.099 0.000 0.754 382 D CB 0.032 40.897 40.800 0.108 0.000 1.238 382 D HN 0.338 nan 8.370 nan 0.000 0.500 383 L N -0.936 120.342 121.223 0.091 0.000 2.801 383 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 383 L C -1.295 175.662 176.870 0.144 0.000 1.086 383 L CA -0.867 54.040 54.840 0.111 0.000 0.920 383 L CB 2.500 44.616 42.059 0.097 0.000 1.529 383 L HN -0.075 nan 8.230 nan 0.000 0.399 384 D N -1.016 119.527 120.400 0.239 0.000 2.374 384 D HA 0.273 4.913 4.640 -0.000 0.000 0.239 384 D C 0.696 177.203 176.300 0.344 0.000 0.991 384 D CA 0.158 54.351 54.000 0.322 0.000 0.960 384 D CB 2.500 43.581 40.800 0.469 0.000 1.284 384 D HN 0.707 nan 8.370 nan 0.000 0.512 385 T N -0.687 114.049 114.554 0.304 0.000 2.746 385 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 385 T C 1.861 176.655 174.700 0.157 0.000 1.039 385 T CA 1.293 63.536 62.100 0.238 0.000 1.142 385 T CB -0.563 68.403 68.868 0.163 0.000 0.866 385 T HN 0.454 nan 8.240 nan 0.000 0.444 386 G N 1.030 109.769 108.800 -0.101 0.000 2.422 386 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 386 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 386 G C 1.885 176.576 174.900 -0.347 0.000 1.146 386 G CA 0.896 45.492 45.100 -0.841 0.000 0.769 386 G HN 0.558 nan 8.290 nan 0.000 0.547 387 S N -0.783 115.018 115.700 0.168 0.000 2.382 387 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 387 S C 1.782 176.556 174.600 0.289 0.000 1.027 387 S CA 0.724 59.131 58.200 0.344 0.000 0.991 387 S CB -0.333 63.121 63.200 0.423 0.000 0.823 387 S HN 0.638 nan 8.310 nan 0.000 0.469 388 W N 0.825 122.180 121.300 0.091 0.000 2.418 388 W HA -0.160 4.500 4.660 0.000 0.000 0.292 388 W C 2.098 178.662 176.519 0.076 0.000 1.213 388 W CA 0.992 58.380 57.345 0.072 0.000 1.283 388 W CB -0.301 29.215 29.460 0.094 0.000 1.119 388 W HN 0.386 nan 8.180 nan 0.000 0.542 389 Y N 1.199 121.527 120.300 0.046 0.000 2.114 389 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 389 Y C 2.367 178.222 175.900 -0.074 0.000 1.143 389 Y CA 2.587 60.652 58.100 -0.058 0.000 1.135 389 Y CB -0.952 37.446 38.460 -0.103 0.000 0.980 389 Y HN -0.192 nan 8.280 nan 0.000 0.499 390 I N 0.142 120.741 120.570 0.048 0.000 2.163 390 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 390 I C 2.413 178.503 176.117 -0.045 0.000 1.085 390 I CA 1.362 62.678 61.300 0.028 0.000 1.347 390 I CB -0.484 37.582 38.000 0.110 0.000 1.044 390 I HN 0.352 nan 8.210 nan 0.000 0.408 391 Q N 0.534 120.267 119.800 -0.113 0.000 2.050 391 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 391 Q C 2.194 177.998 176.000 -0.326 0.000 0.980 391 Q CA 1.504 57.180 55.803 -0.212 0.000 0.840 391 Q CB -0.458 28.119 28.738 -0.268 0.000 0.898 391 Q HN 0.268 nan 8.270 nan 0.000 0.424 392 K N 0.504 120.630 120.400 -0.456 0.000 2.097 392 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 392 K C 1.777 178.202 176.600 -0.291 0.000 1.049 392 K CA 0.704 56.733 56.287 -0.431 0.000 0.933 392 K CB -0.558 31.656 32.500 -0.477 0.000 0.717 392 K HN 0.115 nan 8.250 nan 0.000 0.442 393 F N 0.353 120.027 119.950 -0.459 0.000 2.075 393 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 393 F C 1.929 177.541 175.800 -0.314 0.000 1.113 393 F CA 1.481 59.224 58.000 -0.429 0.000 1.218 393 F CB -0.820 37.864 39.000 -0.527 0.000 0.984 393 F HN 0.055 nan 8.300 nan 0.000 0.472 394 C N 0.739 119.778 119.300 -0.434 0.000 2.425 394 C HA -0.177 4.282 4.460 -0.000 0.000 0.277 394 C C 2.707 177.447 174.990 -0.417 0.000 1.280 394 C CA 1.162 59.879 59.018 -0.502 0.000 1.744 394 C CB -1.333 26.252 27.740 -0.259 0.000 1.989 394 C HN 0.571 nan 8.230 nan 0.000 0.491 395 Q N 0.215 119.823 119.800 -0.319 0.000 2.020 395 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 395 Q C 2.378 178.225 176.000 -0.254 0.000 0.982 395 Q CA 1.559 57.210 55.803 -0.254 0.000 0.838 395 Q CB -0.371 28.232 28.738 -0.224 0.000 0.899 395 Q HN 0.568 nan 8.270 nan 0.000 0.423 396 V N 0.921 120.688 119.914 -0.245 0.000 2.407 396 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 396 V C 2.297 178.269 176.094 -0.204 0.000 1.055 396 V CA 1.381 63.607 62.300 -0.123 0.000 1.049 396 V CB -0.465 31.302 31.823 -0.093 0.000 0.662 396 V HN 0.414 nan 8.190 nan 0.000 0.455 397 M N -0.148 119.170 119.600 -0.470 0.000 2.086 397 M HA -0.128 4.351 4.480 -0.000 0.000 0.261 397 M C 2.486 178.548 176.300 -0.396 0.000 1.067 397 M CA 2.250 57.218 55.300 -0.553 0.000 1.116 397 M CB -1.348 30.665 32.600 -0.979 0.000 1.348 397 M HN 0.412 nan 8.290 nan 0.000 0.407 398 A N 0.370 122.964 122.820 -0.376 0.000 1.908 398 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 398 A C 1.796 179.253 177.584 -0.211 0.000 1.181 398 A CA 2.074 53.948 52.037 -0.272 0.000 0.627 398 A CB -0.662 18.205 19.000 -0.221 0.000 0.818 398 A HN 0.496 nan 8.150 nan 0.000 0.445 399 D N -2.072 118.157 120.400 -0.286 0.000 2.305 399 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 399 D C 0.911 176.916 176.300 -0.491 0.000 0.974 399 D CA 1.100 54.856 54.000 -0.406 0.000 0.871 399 D CB -0.111 40.329 40.800 -0.600 0.000 0.947 399 D HN 0.758 nan 8.370 nan 0.000 0.516 400 H N -0.629 118.383 119.070 -0.097 0.000 3.170 400 H HA 0.395 4.950 4.556 -0.000 0.000 0.264 400 H C 1.790 176.901 175.328 -0.361 0.000 1.113 400 H CA 0.316 56.208 56.048 -0.259 0.000 1.194 400 H CB 0.680 30.326 29.762 -0.194 0.000 1.553 400 H HN -0.004 nan 8.280 nan 0.000 0.538 401 A N 1.234 123.973 122.820 -0.134 0.000 2.024 401 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 401 A C 1.887 179.440 177.584 -0.053 0.000 1.164 401 A CA 2.126 54.123 52.037 -0.067 0.000 0.643 401 A CB -0.851 18.068 19.000 -0.136 0.000 0.806 401 A HN 0.752 nan 8.150 nan 0.000 0.451 402 H N -3.146 115.909 119.070 -0.025 0.000 2.521 402 H HA 0.097 4.653 4.556 -0.000 0.000 0.286 402 H C 1.286 176.493 175.328 -0.201 0.000 1.034 402 H CA 1.434 57.461 56.048 -0.035 0.000 1.278 402 H CB -0.001 29.744 29.762 -0.027 0.000 1.386 402 H HN 0.375 nan 8.280 nan 0.000 0.567 403 D N -0.371 119.532 120.400 -0.829 0.000 2.415 403 D HA 0.034 4.674 4.640 -0.000 0.000 0.269 403 D C 0.104 176.257 176.300 -0.245 0.000 1.099 403 D CA 1.014 54.634 54.000 -0.634 0.000 0.865 403 D CB 0.869 41.351 40.800 -0.530 0.000 1.359 403 D HN 0.432 nan 8.370 nan 0.000 0.506 404 T N 0.063 114.531 114.554 -0.144 0.000 2.863 404 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 404 T C -0.518 174.077 174.700 -0.174 0.000 1.009 404 T CA -0.774 61.305 62.100 -0.036 0.000 0.989 404 T CB 1.897 70.706 68.868 -0.097 0.000 1.004 404 T HN 0.019 nan 8.240 nan 0.000 0.455 405 D N 2.940 123.035 120.400 -0.508 0.000 2.378 405 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 405 D C 1.477 177.626 176.300 -0.252 0.000 1.180 405 D CA -0.800 52.778 54.000 -0.704 0.000 0.895 405 D CB 0.556 40.859 40.800 -0.829 0.000 1.192 405 D HN 0.336 nan 8.370 nan 0.000 0.438 406 L N 0.805 121.931 121.223 -0.160 0.000 2.013 406 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 406 L C 1.962 178.766 176.870 -0.110 0.000 1.073 406 L CA 1.919 56.751 54.840 -0.013 0.000 0.753 406 L CB -0.884 41.188 42.059 0.022 0.000 0.890 406 L HN 0.623 nan 8.230 nan 0.000 0.432 407 E N -0.867 119.247 120.200 -0.144 0.000 2.160 407 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 407 E C 1.743 178.297 176.600 -0.076 0.000 0.991 407 E CA 1.277 57.567 56.400 -0.184 0.000 0.810 407 E CB -0.101 29.584 29.700 -0.024 0.000 0.742 407 E HN 0.586 nan 8.360 nan 0.000 0.466 408 D N 0.463 120.825 120.400 -0.064 0.000 2.123 408 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 408 D C 1.861 178.126 176.300 -0.059 0.000 0.976 408 D CA 0.652 54.622 54.000 -0.050 0.000 0.831 408 D CB -0.045 40.709 40.800 -0.077 0.000 0.974 408 D HN 0.122 nan 8.370 nan 0.000 0.469 409 I N 0.288 120.820 120.570 -0.062 0.000 2.226 409 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 409 I C 2.179 178.299 176.117 0.005 0.000 1.100 409 I CA 0.694 61.973 61.300 -0.034 0.000 1.374 409 I CB -0.077 37.927 38.000 0.007 0.000 1.057 409 I HN 0.036 nan 8.210 nan 0.000 0.413 410 L N 0.280 121.487 121.223 -0.027 0.000 2.093 410 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 410 L C 2.513 179.426 176.870 0.071 0.000 1.085 410 L CA 1.442 56.260 54.840 -0.037 0.000 0.755 410 L CB -0.511 41.348 42.059 -0.334 0.000 0.904 410 L HN 0.177 nan 8.230 nan 0.000 0.435 411 K N -0.384 120.070 120.400 0.090 0.000 2.057 411 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 411 K C 2.237 178.871 176.600 0.056 0.000 1.050 411 K CA 0.823 57.183 56.287 0.121 0.000 0.935 411 K CB -0.032 32.530 32.500 0.104 0.000 0.715 411 K HN 0.013 nan 8.250 nan 0.000 0.439 412 K N 0.732 121.135 120.400 0.005 0.000 2.057 412 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 412 K C 2.070 178.663 176.600 -0.012 0.000 1.049 412 K CA 1.561 57.831 56.287 -0.028 0.000 0.931 412 K CB -0.378 32.066 32.500 -0.094 0.000 0.714 412 K HN 0.119 nan 8.250 nan 0.000 0.440 413 T N 0.345 114.895 114.554 -0.007 0.000 2.708 413 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 413 T C 1.951 176.658 174.700 0.012 0.000 1.037 413 T CA 1.915 63.989 62.100 -0.043 0.000 1.146 413 T CB -0.375 68.440 68.868 -0.088 0.000 0.865 413 T HN 0.296 nan 8.240 nan 0.000 0.435 414 S N 0.561 116.316 115.700 0.092 0.000 2.399 414 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 414 S C 2.113 176.777 174.600 0.107 0.000 1.022 414 S CA 1.531 59.820 58.200 0.149 0.000 0.983 414 S CB -0.295 63.012 63.200 0.178 0.000 0.803 414 S HN 0.581 nan 8.310 nan 0.000 0.480 415 E N 0.254 120.498 120.200 0.073 0.000 2.072 415 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 415 E C 2.160 178.797 176.600 0.062 0.000 0.982 415 E CA 0.873 57.309 56.400 0.060 0.000 0.803 415 E CB -0.364 29.358 29.700 0.037 0.000 0.755 415 E HN 0.603 nan 8.360 nan 0.000 0.453 416 A N 1.220 124.066 122.820 0.043 0.000 1.835 416 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 416 A C 2.407 180.045 177.584 0.091 0.000 1.199 416 A CA 1.538 53.599 52.037 0.040 0.000 0.615 416 A CB -1.157 17.831 19.000 -0.020 0.000 0.838 416 A HN 0.265 nan 8.150 nan 0.000 0.444 417 V N 0.210 120.174 119.914 0.084 0.000 2.568 417 V HA -0.144 3.976 4.120 -0.000 0.000 0.253 417 V C 2.229 178.477 176.094 0.257 0.000 1.072 417 V CA 2.473 64.894 62.300 0.203 0.000 1.084 417 V CB -0.830 31.114 31.823 0.201 0.000 0.676 417 V HN 0.587 nan 8.190 nan 0.000 0.469 418 G N -0.512 108.391 108.800 0.170 0.000 2.404 418 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 418 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 418 G C 0.997 175.972 174.900 0.125 0.000 1.189 418 G CA 0.426 45.609 45.100 0.139 0.000 0.796 418 G HN 0.614 nan 8.290 nan 0.000 0.532 419 N N 0.693 119.462 118.700 0.115 0.000 2.454 419 N HA 0.191 4.931 4.740 -0.000 0.000 0.285 419 N C 0.357 175.943 175.510 0.127 0.000 1.233 419 N CA 0.097 53.206 53.050 0.099 0.000 1.036 419 N CB -0.144 38.391 38.487 0.080 0.000 1.423 419 N HN 0.593 nan 8.380 nan 0.000 0.495 420 K N 1.461 121.929 120.400 0.113 0.000 1.744 420 K HA 0.273 4.593 4.320 -0.000 0.000 0.258 420 K C -1.186 175.444 176.600 0.049 0.000 0.628 420 K CA -0.910 55.443 56.287 0.109 0.000 0.410 420 K CB 0.567 33.181 32.500 0.191 0.000 1.986 420 K HN 0.208 nan 8.250 nan 0.000 0.657 421 R N -0.178 120.327 120.500 0.008 0.000 2.919 421 R HA 0.452 4.792 4.340 -0.000 0.000 0.260 421 R C -0.630 175.649 176.300 -0.033 0.000 1.067 421 R CA -0.178 55.907 56.100 -0.025 0.000 1.003 421 R CB 1.120 31.384 30.300 -0.061 0.000 1.192 421 R HN 0.681 nan 8.270 nan 0.000 0.488 422 T N 0.454 114.993 114.554 -0.024 0.000 3.622 422 T HA -0.236 4.113 4.350 -0.000 0.000 0.380 422 T C 0.004 174.710 174.700 0.011 0.000 0.764 422 T CA 2.141 64.235 62.100 -0.010 0.000 1.908 422 T CB -1.184 67.671 68.868 -0.022 0.000 1.771 422 T HN 0.946 nan 8.240 nan 0.000 0.706 423 K N -0.945 119.467 120.400 0.021 0.000 2.055 423 K HA 0.081 4.401 4.320 -0.000 0.000 0.128 423 K C -0.016 176.609 176.600 0.040 0.000 1.918 423 K CA -0.368 55.941 56.287 0.036 0.000 0.985 423 K CB -0.248 32.288 32.500 0.060 0.000 1.971 423 K HN 0.265 nan 8.250 nan 0.000 0.385 424 K N 1.500 121.920 120.400 0.033 0.000 2.598 424 K HA 0.278 4.598 4.320 -0.000 0.000 0.226 424 K C 0.309 176.921 176.600 0.021 0.000 1.156 424 K CA -0.049 56.258 56.287 0.034 0.000 1.122 424 K CB 0.480 33.003 32.500 0.038 0.000 1.739 424 K HN 0.399 nan 8.250 nan 0.000 0.472 425 G N -0.288 108.521 108.800 0.016 0.000 2.805 425 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 425 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 425 G C 0.836 175.739 174.900 0.006 0.000 1.220 425 G CA 0.027 45.131 45.100 0.008 0.000 0.854 425 G HN 0.440 nan 8.290 nan 0.000 0.623 426 S N 0.697 116.399 115.700 0.003 0.000 2.710 426 S HA 0.386 4.856 4.470 -0.000 0.000 0.224 426 S C 0.536 175.139 174.600 0.005 0.000 0.948 426 S CA -0.081 58.118 58.200 -0.001 0.000 0.949 426 S CB -0.477 62.717 63.200 -0.009 0.000 0.778 426 S HN 0.315 nan 8.310 nan 0.000 0.498 427 M N 0.164 119.772 119.600 0.013 0.000 4.047 427 M HA -0.139 4.341 4.480 -0.000 0.000 0.157 427 M C -0.095 176.221 176.300 0.028 0.000 1.532 427 M CA 0.482 55.794 55.300 0.021 0.000 1.097 427 M CB -2.202 30.407 32.600 0.015 0.000 1.346 427 M HN 0.746 nan 8.290 nan 0.000 0.190 428 Q N -1.110 118.716 119.800 0.042 0.000 1.770 428 Q HA -0.222 4.118 4.340 -0.000 0.000 0.062 428 Q C 0.766 176.802 176.000 0.060 0.000 1.307 428 Q CA 2.036 57.873 55.803 0.057 0.000 0.199 428 Q CB -0.586 28.182 28.738 0.050 0.000 4.790 428 Q HN 1.060 nan 8.270 nan 0.000 0.301 429 T N -3.305 111.300 114.554 0.085 0.000 3.449 429 T HA 0.285 4.635 4.350 -0.000 0.000 0.268 429 T C 0.876 175.632 174.700 0.093 0.000 0.996 429 T CA 0.292 62.442 62.100 0.083 0.000 1.125 429 T CB -0.268 68.669 68.868 0.114 0.000 1.172 429 T HN 0.903 nan 8.240 nan 0.000 0.430 430 G N 1.639 110.535 108.800 0.160 0.000 2.484 430 G HA2 0.507 4.467 3.960 -0.000 0.000 0.235 430 G HA3 0.507 4.467 3.960 -0.000 0.000 0.235 430 G C -0.202 174.801 174.900 0.172 0.000 1.282 430 G CA 0.146 45.372 45.100 0.211 0.000 0.857 430 G HN 1.127 nan 8.290 nan 0.000 0.571 431 A N 1.098 124.033 122.820 0.192 0.000 2.612 431 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 431 A C -1.231 176.533 177.584 0.301 0.000 1.075 431 A CA -0.678 51.475 52.037 0.193 0.000 0.680 431 A CB 1.366 20.446 19.000 0.133 0.000 1.279 431 A HN 1.984 nan 8.150 nan 0.000 0.411 432 Y N -0.763 119.593 120.300 0.093 0.000 2.624 432 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 432 Y C -1.719 174.199 175.900 0.030 0.000 1.155 432 Y CA -1.381 56.706 58.100 -0.022 0.000 1.046 432 Y CB 1.075 39.466 38.460 -0.115 0.000 1.316 432 Y HN 0.466 nan 8.280 nan 0.000 0.457 433 D N 2.053 122.534 120.400 0.135 0.000 2.217 433 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 433 D C -1.149 175.238 176.300 0.145 0.000 1.054 433 D CA -0.423 53.633 54.000 0.094 0.000 0.838 433 D CB 1.827 42.711 40.800 0.139 0.000 1.162 433 D HN 0.581 nan 8.370 nan 0.000 0.472 434 N N 2.875 121.651 118.700 0.127 0.000 2.462 434 N HA 0.161 4.901 4.740 -0.000 0.000 0.242 434 N C -0.952 174.657 175.510 0.166 0.000 1.010 434 N CA -0.312 52.849 53.050 0.186 0.000 0.939 434 N CB 0.493 39.108 38.487 0.214 0.000 1.127 434 N HN 0.349 nan 8.380 nan 0.000 0.509 435 L N 2.987 124.320 121.223 0.183 0.000 2.407 435 L HA 0.339 4.679 4.340 -0.000 0.000 0.261 435 L C 1.363 178.353 176.870 0.201 0.000 1.108 435 L CA -0.751 54.188 54.840 0.165 0.000 0.995 435 L CB 0.547 42.693 42.059 0.144 0.000 1.349 435 L HN 0.705 nan 8.230 nan 0.000 0.423 436 G N 1.659 110.569 108.800 0.185 0.000 2.203 436 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 436 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 436 G C 0.080 175.128 174.900 0.247 0.000 1.012 436 G CA 0.026 45.232 45.100 0.176 0.000 0.749 436 G HN 0.549 nan 8.290 nan 0.000 0.512 437 F N 1.657 121.694 119.950 0.146 0.000 2.652 437 F HA 0.405 4.932 4.527 0.000 0.000 0.352 437 F C 0.938 176.841 175.800 0.172 0.000 1.259 437 F CA -0.799 57.326 58.000 0.209 0.000 1.249 437 F CB 0.094 39.197 39.000 0.173 0.000 1.628 437 F HN 0.049 nan 8.300 nan 0.000 0.654 438 N N 3.525 122.267 118.700 0.071 0.000 2.322 438 N HA 0.063 4.803 4.740 -0.000 0.000 0.194 438 N C -0.314 175.096 175.510 -0.166 0.000 1.126 438 N CA 0.259 53.305 53.050 -0.007 0.000 0.845 438 N CB 0.262 38.750 38.487 0.002 0.000 0.976 438 N HN 0.510 nan 8.380 nan 0.000 0.475 439 K N 0.313 120.459 120.400 -0.423 0.000 2.350 439 K HA 0.372 4.692 4.320 -0.000 0.000 0.241 439 K C -0.101 176.290 176.600 -0.348 0.000 0.994 439 K CA -0.820 55.141 56.287 -0.545 0.000 0.839 439 K CB 1.880 33.704 32.500 -1.126 0.000 1.244 439 K HN -0.261 nan 8.250 nan 0.000 0.443 440 K N 1.368 121.660 120.400 -0.180 0.000 2.237 440 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 440 K C -0.504 176.084 176.600 -0.021 0.000 1.015 440 K CA -0.554 55.693 56.287 -0.066 0.000 0.949 440 K CB 0.500 32.985 32.500 -0.026 0.000 0.976 440 K HN 0.296 nan 8.250 nan 0.000 0.472 441 L N 3.774 124.970 121.223 -0.045 0.000 2.324 441 L HA 0.297 4.637 4.340 -0.000 0.000 0.274 441 L C -1.612 175.036 176.870 -0.371 0.000 1.012 441 L CA -0.455 54.351 54.840 -0.057 0.000 0.859 441 L CB 0.170 42.286 42.059 0.095 0.000 1.224 441 L HN 0.387 nan 8.230 nan 0.000 0.429 442 Y N 4.168 124.403 120.300 -0.108 0.000 2.330 442 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 442 Y C 0.526 176.360 175.900 -0.110 0.000 1.036 442 Y CA -0.099 57.952 58.100 -0.081 0.000 1.125 442 Y CB 1.268 39.757 38.460 0.047 0.000 1.194 442 Y HN 0.531 nan 8.280 nan 0.000 0.469 443 F N 0.460 120.551 119.950 0.235 0.000 2.615 443 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 443 F C 0.635 176.575 175.800 0.234 0.000 1.124 443 F CA 0.180 58.311 58.000 0.218 0.000 1.451 443 F CB -0.098 38.967 39.000 0.108 0.000 1.103 443 F HN 0.523 nan 8.300 nan 0.000 0.569 444 N N 0.419 119.353 118.700 0.390 0.000 2.699 444 N HA -0.157 4.582 4.740 -0.000 0.000 0.256 444 N C -2.571 173.135 175.510 0.327 0.000 0.993 444 N CA 0.520 53.785 53.050 0.358 0.000 0.759 444 N CB -1.497 37.202 38.487 0.354 0.000 0.906 444 N HN 0.196 nan 8.380 nan 0.000 0.541 445 P HA 0.099 nan 4.420 nan 0.000 0.268 445 P C 1.048 178.467 177.300 0.200 0.000 1.204 445 P CA 1.102 64.318 63.100 0.194 0.000 0.768 445 P CB 0.584 32.332 31.700 0.079 0.000 0.842 446 G N 1.481 110.396 108.800 0.192 0.000 2.153 446 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 446 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 446 G C -0.407 174.659 174.900 0.278 0.000 0.994 446 G CA 0.018 45.235 45.100 0.195 0.000 0.698 446 G HN 0.580 nan 8.290 nan 0.000 0.521 447 F N 0.210 120.230 119.950 0.117 0.000 2.591 447 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 447 F C -0.492 175.373 175.800 0.109 0.000 1.098 447 F CA -1.713 56.288 58.000 0.002 0.000 0.937 447 F CB 1.298 40.282 39.000 -0.026 0.000 1.250 447 F HN 0.276 nan 8.300 nan 0.000 0.447 448 F N 2.182 121.797 119.950 -0.558 0.000 2.629 448 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 448 F C -1.264 174.322 175.800 -0.356 0.000 1.081 448 F CA -0.972 56.845 58.000 -0.304 0.000 0.954 448 F CB 1.560 40.398 39.000 -0.271 0.000 1.337 448 F HN 0.505 nan 8.300 nan 0.000 0.474 449 N N 0.000 118.752 118.700 0.087 0.000 1.763 449 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 449 N CA 0.000 53.076 53.050 0.043 0.000 0.885 449 N CB 0.000 38.535 38.487 0.080 0.000 1.341 449 N HN 0.000 nan 8.380 nan 0.000 0.667