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 3e20_1_H DATA FIRST_RESID 5 DATA SEQUENCE AEKAIEIWKI RRLVKXXXXX XXXXXXXXTL IIPXXXXXXX YSNMLAEEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS TRERLXXXXX XXXXGLVIXX XXXXXXXXXX DATA SEQUENCE XXXXXDFXXX XXXXXXXXXX XXXXXTEALA ELLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXN VKYVQEKKLI QRFFDEISLD SGKYCFGVVD DATA SEQUENCE TMNALQEGAV ETLLCFADLD MIRYXXXXXX XXXXITYMTK EQEEKDSXXX DATA SEQUENCE XXXXXXXXXX XXXXSSMLLS EWLAEHYKDY GANLEFVSDR SQEGMQFVKG DATA SEQUENCE FGGIGAVMRY QLDLSMLDPE SDE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.006 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 5 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 6 E N 0.880 121.089 120.200 0.015 0.000 2.888 6 E HA 0.173 4.523 4.350 0.000 0.000 0.271 6 E C 0.376 177.000 176.600 0.040 0.000 1.527 6 E CA 0.826 57.248 56.400 0.038 0.000 1.700 6 E CB -0.139 29.582 29.700 0.034 0.000 1.410 6 E HN 0.477 nan 8.360 nan 0.000 0.445 7 K N -0.970 119.456 120.400 0.042 0.000 2.469 7 K HA 0.064 4.384 4.320 0.000 0.000 0.143 7 K C 1.248 177.877 176.600 0.048 0.000 2.062 7 K CA 0.542 56.854 56.287 0.042 0.000 1.292 7 K CB -0.589 31.927 32.500 0.027 0.000 2.267 7 K HN 0.095 nan 8.250 nan 0.000 0.535 8 A N 1.281 124.128 122.820 0.044 0.000 2.235 8 A HA 0.107 4.427 4.320 0.000 0.000 0.208 8 A C 1.658 179.310 177.584 0.114 0.000 1.172 8 A CA 0.595 52.666 52.037 0.057 0.000 0.786 8 A CB -0.330 18.687 19.000 0.029 0.000 0.804 8 A HN 0.365 nan 8.150 nan 0.000 0.479 9 I N -0.457 120.181 120.570 0.114 0.000 2.761 9 I HA -0.070 4.100 4.170 0.000 0.000 0.261 9 I C 1.772 178.017 176.117 0.212 0.000 1.198 9 I CA 1.242 62.648 61.300 0.177 0.000 1.482 9 I CB -0.095 37.983 38.000 0.129 0.000 1.100 9 I HN 0.274 nan 8.210 nan 0.000 0.445 10 E N 0.166 120.443 120.200 0.128 0.000 2.140 10 E HA 0.032 4.382 4.350 0.000 0.000 0.191 10 E C 2.266 178.883 176.600 0.029 0.000 0.973 10 E CA 0.908 57.350 56.400 0.070 0.000 0.829 10 E CB -0.077 29.650 29.700 0.045 0.000 0.781 10 E HN 0.492 nan 8.360 nan 0.000 0.466 11 I N 1.273 121.873 120.570 0.051 0.000 2.567 11 I HA -0.197 3.973 4.170 0.000 0.000 0.257 11 I C 2.457 178.580 176.117 0.010 0.000 1.184 11 I CA 0.787 62.098 61.300 0.018 0.000 1.451 11 I CB -0.371 37.646 38.000 0.028 0.000 1.089 11 I HN 0.259 nan 8.210 nan 0.000 0.441 12 W N 3.133 124.358 121.300 -0.125 0.000 2.379 12 W HA -0.161 4.499 4.660 0.000 0.000 0.307 12 W C 1.931 178.304 176.519 -0.243 0.000 1.200 12 W CA 1.097 58.302 57.345 -0.233 0.000 1.297 12 W CB -0.201 29.044 29.460 -0.359 0.000 1.140 12 W HN 0.011 nan 8.180 nan 0.000 0.507 13 K N 0.092 120.155 120.400 -0.562 0.000 2.288 13 K HA -0.134 4.186 4.320 0.000 0.000 0.201 13 K C 1.773 178.072 176.600 -0.501 0.000 1.048 13 K CA 0.942 56.823 56.287 -0.676 0.000 0.956 13 K CB -0.062 32.242 32.500 -0.328 0.000 0.746 13 K HN 0.164 nan 8.250 nan 0.000 0.461 14 I N 0.793 121.152 120.570 -0.351 0.000 2.500 14 I HA -0.154 4.016 4.170 0.000 0.000 0.252 14 I C 1.969 177.935 176.117 -0.251 0.000 1.142 14 I CA 1.188 62.333 61.300 -0.258 0.000 1.451 14 I CB -0.751 37.164 38.000 -0.142 0.000 1.093 14 I HN 0.135 nan 8.210 nan 0.000 0.430 15 R N 0.272 120.590 120.500 -0.303 0.000 2.115 15 R HA -0.006 4.334 4.340 0.000 0.000 0.226 15 R C 2.181 178.253 176.300 -0.380 0.000 1.100 15 R CA 0.459 56.391 56.100 -0.282 0.000 0.980 15 R CB -0.106 30.050 30.300 -0.241 0.000 0.875 15 R HN 0.225 nan 8.270 nan 0.000 0.445 16 R N 0.620 120.755 120.500 -0.609 0.000 2.235 16 R HA -0.018 4.322 4.340 0.000 0.000 0.213 16 R C 1.894 177.971 176.300 -0.371 0.000 1.059 16 R CA 0.528 56.259 56.100 -0.616 0.000 0.997 16 R CB -0.219 29.501 30.300 -0.966 0.000 0.884 16 R HN 0.141 nan 8.270 nan 0.000 0.462 17 L N 0.342 121.377 121.223 -0.314 0.000 2.179 17 L HA -0.087 4.253 4.340 0.000 0.000 0.208 17 L C 2.033 178.818 176.870 -0.142 0.000 1.096 17 L CA 1.031 55.744 54.840 -0.211 0.000 0.779 17 L CB -0.105 41.833 42.059 -0.201 0.000 0.922 17 L HN -0.080 nan 8.230 nan 0.000 0.443 18 V N -2.629 117.200 119.914 -0.141 0.000 2.403 18 V HA 0.111 4.231 4.120 0.000 0.000 0.228 18 V C 1.152 177.190 176.094 -0.094 0.000 1.082 18 V CA 0.432 62.675 62.300 -0.095 0.000 1.073 18 V CB -0.705 31.072 31.823 -0.077 0.000 0.696 18 V HN 0.262 nan 8.190 nan 0.000 0.485 34 L N 1.600 122.823 121.223 0.000 0.000 2.410 34 L HA 0.890 5.230 4.340 0.000 0.000 0.270 34 L C -1.736 175.118 176.870 -0.026 0.000 0.983 34 L CA -0.841 53.998 54.840 -0.000 0.000 0.822 34 L CB 1.423 43.486 42.059 0.006 0.000 1.285 34 L HN 0.874 nan 8.230 nan 0.000 0.409 35 I N 6.181 126.738 120.570 -0.021 0.000 2.534 35 I HA 0.429 4.599 4.170 0.000 0.000 0.288 35 I C -0.898 175.190 176.117 -0.048 0.000 1.077 35 I CA -0.465 60.801 61.300 -0.058 0.000 1.051 35 I CB 2.044 40.016 38.000 -0.047 0.000 1.234 35 I HN 0.485 nan 8.210 nan 0.000 0.425 36 I N 7.543 128.038 120.570 -0.125 0.000 2.330 36 I HA 0.377 4.547 4.170 0.000 0.000 0.289 36 I C -1.911 174.123 176.117 -0.139 0.000 1.001 36 I CA -1.523 59.673 61.300 -0.174 0.000 1.193 36 I CB 1.257 38.988 38.000 -0.449 0.000 1.345 36 I HN 0.373 nan 8.210 nan 0.000 0.461 46 S N 0.707 116.474 115.700 0.112 0.000 2.343 46 S HA 0.029 4.499 4.470 0.000 0.000 0.155 46 S C 0.576 175.195 174.600 0.031 0.000 1.261 46 S CA 0.142 58.380 58.200 0.065 0.000 2.081 46 S CB -0.480 62.749 63.200 0.048 0.000 0.460 46 S HN 0.258 nan 8.310 nan 0.000 0.370 47 N N 2.057 120.765 118.700 0.014 0.000 2.416 47 N HA 0.032 4.772 4.740 0.000 0.000 0.291 47 N C 0.186 175.692 175.510 -0.006 0.000 1.257 47 N CA 0.237 53.289 53.050 0.004 0.000 1.043 47 N CB 0.060 38.547 38.487 -0.000 0.000 1.441 47 N HN 0.539 nan 8.380 nan 0.000 0.490 48 M N 2.871 122.470 119.600 -0.002 0.000 2.069 48 M HA 0.185 4.665 4.480 0.000 0.000 0.208 48 M C -0.511 175.785 176.300 -0.006 0.000 1.459 48 M CA 0.372 55.666 55.300 -0.011 0.000 0.992 48 M CB -0.030 32.561 32.600 -0.015 0.000 1.566 48 M HN 0.210 nan 8.290 nan 0.000 0.571 49 L N 2.335 123.559 121.223 0.002 0.000 2.450 49 L HA 0.115 4.455 4.340 0.000 0.000 0.256 49 L C 1.474 178.344 176.870 0.000 0.000 1.374 49 L CA -0.143 54.698 54.840 0.003 0.000 1.210 49 L CB -0.499 41.564 42.059 0.007 0.000 1.394 49 L HN 0.344 nan 8.230 nan 0.000 0.438 50 A N 1.955 124.774 122.820 -0.003 0.000 1.911 50 A HA 0.078 4.398 4.320 0.000 0.000 0.212 50 A C 0.971 178.554 177.584 -0.003 0.000 1.189 50 A CA 0.580 52.615 52.037 -0.003 0.000 0.639 50 A CB 0.234 19.231 19.000 -0.006 0.000 0.839 50 A HN 0.568 nan 8.150 nan 0.000 0.449 51 E N 0.780 120.978 120.200 -0.003 0.000 2.914 51 E HA 0.243 4.593 4.350 0.000 0.000 0.246 51 E C -1.203 175.395 176.600 -0.002 0.000 1.146 51 E CA -0.293 56.106 56.400 -0.002 0.000 0.803 51 E CB 0.919 30.617 29.700 -0.003 0.000 1.409 51 E HN 0.438 nan 8.360 nan 0.000 0.392 75 T N 2.462 117.022 114.554 0.010 0.000 3.380 75 T HA 0.302 4.652 4.350 0.000 0.000 0.289 75 T C 1.134 175.840 174.700 0.010 0.000 1.012 75 T CA -0.466 61.640 62.100 0.010 0.000 0.944 75 T CB 0.396 69.271 68.868 0.011 0.000 1.172 75 T HN 0.258 nan 8.240 nan 0.000 0.502 76 R N 2.203 122.709 120.500 0.010 0.000 2.151 76 R HA -0.121 4.219 4.340 0.000 0.000 0.220 76 R C 2.255 178.561 176.300 0.009 0.000 1.120 76 R CA 1.838 57.944 56.100 0.010 0.000 0.882 76 R CB -0.413 29.892 30.300 0.009 0.000 0.806 76 R HN 0.550 nan 8.270 nan 0.000 0.440 77 E N 1.375 121.580 120.200 0.007 0.000 2.515 77 E HA -0.130 4.220 4.350 0.000 0.000 0.201 77 E C 1.819 178.422 176.600 0.005 0.000 1.071 77 E CA 0.542 56.946 56.400 0.006 0.000 0.880 77 E CB -0.096 29.608 29.700 0.006 0.000 0.828 77 E HN 0.254 nan 8.360 nan 0.000 0.540 78 R N 0.022 120.525 120.500 0.005 0.000 2.092 78 R HA -0.002 4.338 4.340 0.000 0.000 0.231 78 R C 1.076 177.376 176.300 -0.000 0.000 1.119 78 R CA 0.533 56.635 56.100 0.004 0.000 0.970 78 R CB -0.220 30.083 30.300 0.005 0.000 0.864 78 R HN 0.219 nan 8.270 nan 0.000 0.440 90 L N 0.145 121.196 121.223 -0.287 0.000 2.737 90 L HA 0.627 4.967 4.340 0.000 0.000 0.261 90 L C -1.433 175.240 176.870 -0.327 0.000 0.949 90 L CA -0.666 53.981 54.840 -0.321 0.000 0.952 90 L CB 1.755 43.678 42.059 -0.226 0.000 1.337 90 L HN 0.506 nan 8.230 nan 0.000 0.430 91 V N 5.836 125.466 119.914 -0.473 0.000 2.417 91 V HA 0.542 4.662 4.120 0.000 0.000 0.291 91 V C 0.336 176.354 176.094 -0.127 0.000 1.024 91 V CA -0.258 61.859 62.300 -0.305 0.000 0.861 91 V CB 1.559 33.167 31.823 -0.358 0.000 0.985 91 V HN 0.598 nan 8.190 nan 0.000 0.436 131 E N 0.614 120.815 120.200 0.000 0.000 2.153 131 E HA 0.135 4.486 4.350 0.000 0.000 0.194 131 E C 2.365 178.968 176.600 0.004 0.000 0.988 131 E CA 1.499 57.900 56.400 0.002 0.000 0.811 131 E CB -0.682 29.019 29.700 0.002 0.000 0.746 131 E HN 0.706 nan 8.360 nan 0.000 0.466 132 A N 0.418 123.241 122.820 0.004 0.000 1.940 132 A HA -0.255 4.065 4.320 0.000 0.000 0.221 132 A C 2.032 179.622 177.584 0.010 0.000 1.190 132 A CA 1.718 53.758 52.037 0.005 0.000 0.647 132 A CB -0.583 18.419 19.000 0.003 0.000 0.821 132 A HN 0.274 nan 8.150 nan 0.000 0.457 133 L N -2.314 118.920 121.223 0.017 0.000 2.470 133 L HA 0.163 4.503 4.340 0.000 0.000 0.219 133 L C 2.798 179.676 176.870 0.014 0.000 1.071 133 L CA 0.589 55.447 54.840 0.029 0.000 0.850 133 L CB -0.228 41.862 42.059 0.052 0.000 1.040 133 L HN 0.359 nan 8.230 nan 0.000 0.475 134 A N 1.042 123.865 122.820 0.004 0.000 2.014 134 A HA -0.184 4.136 4.320 0.000 0.000 0.218 134 A C 2.075 179.660 177.584 0.001 0.000 1.163 134 A CA 1.454 53.489 52.037 -0.004 0.000 0.652 134 A CB -0.377 18.619 19.000 -0.007 0.000 0.808 134 A HN 0.595 nan 8.150 nan 0.000 0.449 135 E N 0.137 120.340 120.200 0.005 0.000 2.482 135 E HA 0.017 4.367 4.350 0.000 0.000 0.196 135 E C 1.443 178.048 176.600 0.008 0.000 1.047 135 E CA 0.427 56.831 56.400 0.007 0.000 0.869 135 E CB -0.343 29.361 29.700 0.007 0.000 0.836 135 E HN 0.607 nan 8.360 nan 0.000 0.520 136 L N 0.731 121.960 121.223 0.010 0.000 2.131 136 L HA 0.082 4.422 4.340 0.000 0.000 0.206 136 L C 1.485 178.361 176.870 0.009 0.000 1.087 136 L CA 0.270 55.118 54.840 0.012 0.000 0.767 136 L CB -0.476 41.596 42.059 0.020 0.000 0.917 136 L HN 0.136 nan 8.230 nan 0.000 0.441 275 V N 0.951 120.949 119.914 0.139 0.000 2.277 275 V HA -0.362 3.758 4.120 0.000 0.000 0.255 275 V C 2.181 178.281 176.094 0.009 0.000 1.074 275 V CA 2.066 64.402 62.300 0.060 0.000 1.058 275 V CB -0.250 31.595 31.823 0.035 0.000 0.656 275 V HN 0.454 nan 8.190 nan 0.000 0.449 276 K N -0.998 119.355 120.400 -0.078 0.000 2.314 276 K HA -0.023 4.297 4.320 0.000 0.000 0.198 276 K C 1.922 178.350 176.600 -0.287 0.000 1.045 276 K CA 1.216 57.357 56.287 -0.243 0.000 0.988 276 K CB -0.462 31.806 32.500 -0.387 0.000 0.783 276 K HN 0.575 nan 8.250 nan 0.000 0.484 277 Y N 1.895 122.207 120.300 0.019 0.000 2.397 277 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 277 Y C 2.536 178.443 175.900 0.011 0.000 1.115 277 Y CA 0.391 58.503 58.100 0.020 0.000 1.208 277 Y CB -0.791 37.686 38.460 0.028 0.000 1.046 277 Y HN -0.133 nan 8.280 nan 0.000 0.552 278 V N -1.256 118.753 119.914 0.159 0.000 2.392 278 V HA -0.288 3.832 4.120 0.000 0.000 0.249 278 V C 1.938 178.058 176.094 0.044 0.000 1.059 278 V CA 1.915 64.270 62.300 0.091 0.000 1.051 278 V CB -0.722 31.144 31.823 0.071 0.000 0.658 278 V HN 0.385 nan 8.190 nan 0.000 0.455 279 Q N 0.208 120.017 119.800 0.016 0.000 2.083 279 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 279 Q C 2.387 178.366 176.000 -0.036 0.000 0.969 279 Q CA 1.749 57.542 55.803 -0.016 0.000 0.838 279 Q CB -0.159 28.559 28.738 -0.032 0.000 0.900 279 Q HN 0.883 nan 8.270 nan 0.000 0.436 280 E N 1.360 121.541 120.200 -0.032 0.000 2.086 280 E HA -0.266 4.084 4.350 0.000 0.000 0.205 280 E C 1.768 178.337 176.600 -0.052 0.000 1.027 280 E CA 1.738 58.110 56.400 -0.048 0.000 0.830 280 E CB 0.124 29.827 29.700 0.005 0.000 0.751 280 E HN 0.186 nan 8.360 nan 0.000 0.456 281 K N 0.445 120.852 120.400 0.012 0.000 1.973 281 K HA -0.184 4.136 4.320 0.000 0.000 0.212 281 K C 2.393 178.989 176.600 -0.007 0.000 1.047 281 K CA 1.583 57.882 56.287 0.021 0.000 0.937 281 K CB -0.268 32.273 32.500 0.069 0.000 0.721 281 K HN 0.023 nan 8.250 nan 0.000 0.440 282 K N 0.975 121.377 120.400 0.002 0.000 2.077 282 K HA -0.242 4.078 4.320 0.000 0.000 0.213 282 K C 2.168 178.747 176.600 -0.034 0.000 1.051 282 K CA 1.656 57.941 56.287 -0.003 0.000 0.929 282 K CB -0.206 32.292 32.500 -0.003 0.000 0.715 282 K HN 0.038 nan 8.250 nan 0.000 0.451 283 L N 1.124 122.301 121.223 -0.076 0.000 2.056 283 L HA -0.060 4.280 4.340 0.000 0.000 0.207 283 L C 1.934 178.703 176.870 -0.168 0.000 1.078 283 L CA 1.466 56.236 54.840 -0.117 0.000 0.749 283 L CB -0.201 41.765 42.059 -0.154 0.000 0.901 283 L HN 0.256 nan 8.230 nan 0.000 0.433 284 I N -0.806 119.617 120.570 -0.245 0.000 2.493 284 I HA -0.230 3.940 4.170 0.000 0.000 0.254 284 I C 2.300 178.241 176.117 -0.293 0.000 1.160 284 I CA 0.604 61.657 61.300 -0.411 0.000 1.445 284 I CB -0.374 37.320 38.000 -0.509 0.000 1.086 284 I HN 0.408 nan 8.210 nan 0.000 0.433 285 Q N 0.481 120.246 119.800 -0.059 0.000 2.119 285 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 285 Q C 2.232 178.282 176.000 0.083 0.000 0.972 285 Q CA 1.137 57.014 55.803 0.124 0.000 0.847 285 Q CB -0.435 28.376 28.738 0.122 0.000 0.903 285 Q HN 0.455 nan 8.270 nan 0.000 0.433 286 R N -0.042 120.466 120.500 0.014 0.000 2.103 286 R HA -0.177 4.163 4.340 0.000 0.000 0.242 286 R C 2.157 178.460 176.300 0.005 0.000 1.142 286 R CA 1.464 57.565 56.100 0.002 0.000 0.960 286 R CB -0.520 29.769 30.300 -0.018 0.000 0.858 286 R HN 0.263 nan 8.270 nan 0.000 0.439 287 F N 0.532 120.379 119.950 -0.172 0.000 2.146 287 F HA -0.162 4.365 4.527 0.000 0.000 0.298 287 F C 1.742 177.479 175.800 -0.105 0.000 1.096 287 F CA 1.183 59.071 58.000 -0.187 0.000 1.275 287 F CB -0.357 38.450 39.000 -0.320 0.000 1.008 287 F HN -0.077 nan 8.300 nan 0.000 0.480 288 F N 1.460 121.392 119.950 -0.030 0.000 2.171 288 F HA -0.182 4.345 4.527 0.000 0.000 0.300 288 F C 2.355 178.006 175.800 -0.248 0.000 1.090 288 F CA 1.398 59.314 58.000 -0.139 0.000 1.293 288 F CB -1.252 37.777 39.000 0.049 0.000 1.013 288 F HN 0.041 nan 8.300 nan 0.000 0.486 289 D N 0.010 120.418 120.400 0.013 0.000 2.221 289 D HA -0.142 4.498 4.640 0.000 0.000 0.204 289 D C 1.718 177.902 176.300 -0.194 0.000 0.982 289 D CA 0.957 54.915 54.000 -0.070 0.000 0.857 289 D CB -0.271 40.504 40.800 -0.042 0.000 0.934 289 D HN 0.311 nan 8.370 nan 0.000 0.475 290 E N -0.093 119.911 120.200 -0.328 0.000 2.494 290 E HA 0.059 4.409 4.350 0.000 0.000 0.193 290 E C 1.734 177.813 176.600 -0.868 0.000 1.074 290 E CA 0.054 56.161 56.400 -0.488 0.000 0.867 290 E CB 0.454 29.878 29.700 -0.459 0.000 0.924 290 E HN 0.493 nan 8.360 nan 0.000 0.502 291 I N -1.412 118.757 120.570 -0.668 0.000 4.124 291 I HA -0.001 4.169 4.170 0.000 0.000 0.311 291 I C 1.960 177.929 176.117 -0.247 0.000 1.259 291 I CA 0.067 61.024 61.300 -0.571 0.000 1.315 291 I CB 0.082 37.857 38.000 -0.376 0.000 1.223 291 I HN -0.128 nan 8.210 nan 0.000 0.441 292 S N 1.449 117.038 115.700 -0.185 0.000 2.368 292 S HA -0.072 4.398 4.470 0.000 0.000 0.224 292 S C 1.882 176.425 174.600 -0.095 0.000 1.029 292 S CA 1.449 59.583 58.200 -0.110 0.000 0.988 292 S CB -0.110 63.042 63.200 -0.080 0.000 0.838 292 S HN 0.217 nan 8.310 nan 0.000 0.462 293 L N 1.409 122.563 121.223 -0.114 0.000 2.341 293 L HA 0.158 4.498 4.340 0.000 0.000 0.214 293 L C 0.128 176.948 176.870 -0.084 0.000 1.115 293 L CA 0.745 55.535 54.840 -0.084 0.000 0.820 293 L CB -0.593 41.418 42.059 -0.079 0.000 0.944 293 L HN 0.370 nan 8.230 nan 0.000 0.452 294 D N -1.706 118.615 120.400 -0.131 0.000 3.133 294 D HA -0.211 4.429 4.640 0.000 0.000 0.239 294 D C 1.016 177.283 176.300 -0.056 0.000 1.136 294 D CA 0.687 54.630 54.000 -0.095 0.000 0.898 294 D CB -0.554 40.230 40.800 -0.027 0.000 0.959 294 D HN 0.409 nan 8.370 nan 0.000 0.415 295 S N 1.982 117.631 115.700 -0.085 0.000 2.460 295 S HA 0.421 4.891 4.470 0.000 0.000 0.226 295 S C 1.907 176.526 174.600 0.032 0.000 1.057 295 S CA 0.828 59.011 58.200 -0.028 0.000 0.948 295 S CB 0.875 64.048 63.200 -0.045 0.000 0.822 295 S HN 1.649 nan 8.310 nan 0.000 0.512 296 G N 1.453 110.299 108.800 0.076 0.000 2.145 296 G HA2 -0.087 3.873 3.960 0.000 0.000 0.145 296 G HA3 -0.087 3.873 3.960 0.000 0.000 0.145 296 G C -0.410 174.601 174.900 0.185 0.000 1.017 296 G CA -0.359 44.844 45.100 0.172 0.000 0.682 296 G HN 0.466 nan 8.290 nan 0.000 0.504 297 K N 0.600 121.107 120.400 0.178 0.000 2.414 297 K HA 0.622 4.942 4.320 0.000 0.000 0.251 297 K C -0.155 176.628 176.600 0.306 0.000 1.037 297 K CA -0.489 55.881 56.287 0.138 0.000 0.980 297 K CB 1.033 33.551 32.500 0.029 0.000 1.280 297 K HN 1.418 nan 8.250 nan 0.000 0.451 298 Y N -1.623 118.650 120.300 -0.045 0.000 2.987 298 Y HA -0.002 4.548 4.550 0.000 0.000 0.415 298 Y C -1.244 174.661 175.900 0.009 0.000 0.992 298 Y CA -1.287 56.819 58.100 0.009 0.000 1.579 298 Y CB -0.813 37.550 38.460 -0.161 0.000 1.832 298 Y HN 0.979 nan 8.280 nan 0.000 0.576 299 C N 1.187 120.151 119.300 -0.560 0.000 2.038 299 C HA 0.230 4.690 4.460 0.000 0.000 0.273 299 C C -0.474 174.681 174.990 0.275 0.000 0.675 299 C CA -0.406 58.541 59.018 -0.119 0.000 2.986 299 C CB -2.699 24.953 27.740 -0.147 0.000 1.731 299 C HN 2.730 nan 8.230 nan 0.000 0.354 300 F N 2.760 122.800 119.950 0.150 0.000 2.204 300 F HA 0.397 4.924 4.527 0.000 0.000 0.406 300 F C 0.506 176.290 175.800 -0.027 0.000 1.162 300 F CA 2.812 60.845 58.000 0.055 0.000 1.346 300 F CB -0.711 38.344 39.000 0.092 0.000 2.046 300 F HN 3.452 nan 8.300 nan 0.000 0.756 301 G N 3.415 112.260 108.800 0.075 0.000 2.521 301 G HA2 0.420 4.380 3.960 0.000 0.000 0.589 301 G HA3 0.420 4.380 3.960 0.000 0.000 0.589 301 G C -0.028 174.814 174.900 -0.097 0.000 1.501 301 G CA -0.371 44.678 45.100 -0.085 0.000 0.887 301 G HN 1.769 nan 8.290 nan 0.000 0.654 302 V N 1.113 120.959 119.914 -0.112 0.000 2.237 302 V HA -0.125 3.995 4.120 0.000 0.000 0.245 302 V C 2.805 178.742 176.094 -0.261 0.000 1.046 302 V CA 2.596 64.769 62.300 -0.212 0.000 1.007 302 V CB -1.502 30.191 31.823 -0.216 0.000 0.638 302 V HN 1.900 nan 8.190 nan 0.000 0.445 303 V N 0.979 120.787 119.914 -0.176 0.000 2.295 303 V HA -0.257 3.863 4.120 0.000 0.000 0.246 303 V C 2.380 178.402 176.094 -0.120 0.000 1.049 303 V CA 2.952 65.181 62.300 -0.118 0.000 1.024 303 V CB -0.747 31.042 31.823 -0.058 0.000 0.648 303 V HN 0.604 nan 8.190 nan 0.000 0.447 304 D N -0.212 120.101 120.400 -0.145 0.000 2.123 304 D HA -0.089 4.551 4.640 0.000 0.000 0.200 304 D C 2.316 178.539 176.300 -0.128 0.000 0.976 304 D CA 1.914 55.826 54.000 -0.147 0.000 0.831 304 D CB -0.509 40.160 40.800 -0.218 0.000 0.974 304 D HN 0.541 nan 8.370 nan 0.000 0.469 305 T N 0.933 115.408 114.554 -0.132 0.000 2.746 305 T HA -0.103 4.247 4.350 0.000 0.000 0.267 305 T C 1.929 176.560 174.700 -0.115 0.000 1.039 305 T CA 0.794 62.831 62.100 -0.104 0.000 1.142 305 T CB -0.005 68.811 68.868 -0.087 0.000 0.866 305 T HN 0.069 nan 8.240 nan 0.000 0.444 306 M N 1.625 121.134 119.600 -0.151 0.000 2.175 306 M HA 0.004 4.484 4.480 0.000 0.000 0.264 306 M C 1.976 178.227 176.300 -0.082 0.000 1.063 306 M CA 1.041 56.257 55.300 -0.140 0.000 1.119 306 M CB -1.207 31.282 32.600 -0.184 0.000 1.377 306 M HN 0.179 nan 8.290 nan 0.000 0.415 307 N N 0.822 119.484 118.700 -0.063 0.000 2.142 307 N HA -0.053 4.687 4.740 0.000 0.000 0.186 307 N C 1.751 177.244 175.510 -0.028 0.000 1.023 307 N CA 1.634 54.665 53.050 -0.031 0.000 0.852 307 N CB -0.294 38.174 38.487 -0.032 0.000 0.998 307 N HN 0.328 nan 8.380 nan 0.000 0.424 308 A N 0.943 123.731 122.820 -0.052 0.000 1.883 308 A HA -0.112 4.208 4.320 0.000 0.000 0.217 308 A C 2.235 179.796 177.584 -0.038 0.000 1.186 308 A CA 1.065 53.073 52.037 -0.049 0.000 0.624 308 A CB -0.720 18.239 19.000 -0.067 0.000 0.822 308 A HN 0.222 nan 8.150 nan 0.000 0.444 309 L N -0.501 120.682 121.223 -0.067 0.000 2.072 309 L HA -0.126 4.214 4.340 0.000 0.000 0.205 309 L C 2.532 179.371 176.870 -0.051 0.000 1.079 309 L CA 2.554 57.333 54.840 -0.102 0.000 0.752 309 L CB -0.841 41.080 42.059 -0.230 0.000 0.906 309 L HN 0.574 nan 8.230 nan 0.000 0.436 310 Q N 0.113 119.890 119.800 -0.038 0.000 1.956 310 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 310 Q C 0.552 176.637 176.000 0.142 0.000 0.998 310 Q CA 1.633 57.487 55.803 0.085 0.000 0.855 310 Q CB -0.352 28.417 28.738 0.051 0.000 0.928 310 Q HN 0.426 nan 8.270 nan 0.000 0.418 311 E N -0.207 120.047 120.200 0.090 0.000 2.392 311 E HA 0.211 4.561 4.350 0.000 0.000 0.256 311 E C 1.076 177.750 176.600 0.123 0.000 1.145 311 E CA 0.536 56.998 56.400 0.103 0.000 0.929 311 E CB -0.251 29.498 29.700 0.081 0.000 0.998 311 E HN 0.542 nan 8.360 nan 0.000 0.442 312 G N 1.604 110.499 108.800 0.159 0.000 2.699 312 G HA2 -0.210 3.750 3.960 0.000 0.000 0.408 312 G HA3 -0.210 3.750 3.960 0.000 0.000 0.408 312 G C 0.008 174.999 174.900 0.151 0.000 1.112 312 G CA 1.432 46.658 45.100 0.209 0.000 0.885 312 G HN 0.964 nan 8.290 nan 0.000 0.690 313 A N -1.971 120.885 122.820 0.060 0.000 2.604 313 A HA 0.758 5.078 4.320 0.000 0.000 0.295 313 A C -0.335 177.186 177.584 -0.106 0.000 1.067 313 A CA 0.358 52.410 52.037 0.024 0.000 0.683 313 A CB 1.503 20.546 19.000 0.072 0.000 1.281 313 A HN 2.275 nan 8.150 nan 0.000 0.407 314 V N -0.252 119.634 119.914 -0.047 0.000 2.630 314 V HA 0.624 4.744 4.120 0.000 0.000 0.305 314 V C 0.855 176.931 176.094 -0.030 0.000 1.046 314 V CA 0.078 62.337 62.300 -0.068 0.000 0.934 314 V CB 1.730 33.528 31.823 -0.042 0.000 1.003 314 V HN 1.088 nan 8.190 nan 0.000 0.451 315 E N 2.301 122.479 120.200 -0.037 0.000 2.042 315 E HA 0.063 4.413 4.350 0.000 0.000 0.189 315 E C 0.106 176.701 176.600 -0.009 0.000 0.974 315 E CA 1.229 57.620 56.400 -0.014 0.000 0.806 315 E CB 0.420 30.110 29.700 -0.016 0.000 0.769 315 E HN 0.865 nan 8.360 nan 0.000 0.451 316 T N 1.546 116.087 114.554 -0.023 0.000 2.879 316 T HA 0.367 4.717 4.350 0.000 0.000 0.290 316 T C -0.927 173.728 174.700 -0.076 0.000 0.993 316 T CA -0.616 61.453 62.100 -0.052 0.000 0.975 316 T CB 1.800 70.631 68.868 -0.063 0.000 0.981 316 T HN 0.020 nan 8.240 nan 0.000 0.439 317 L N 4.253 125.402 121.223 -0.123 0.000 2.307 317 L HA 0.619 4.959 4.340 0.000 0.000 0.282 317 L C -1.115 175.602 176.870 -0.254 0.000 1.051 317 L CA -0.682 54.066 54.840 -0.154 0.000 0.804 317 L CB 0.599 42.564 42.059 -0.158 0.000 1.197 317 L HN 0.593 nan 8.230 nan 0.000 0.431 318 L N 5.233 126.321 121.223 -0.225 0.000 2.333 318 L HA 0.503 4.843 4.340 0.000 0.000 0.280 318 L C -0.956 175.866 176.870 -0.080 0.000 1.004 318 L CA -0.523 54.123 54.840 -0.323 0.000 0.820 318 L CB 1.660 43.293 42.059 -0.710 0.000 1.247 318 L HN 0.673 nan 8.230 nan 0.000 0.416 319 C N 4.137 123.343 119.300 -0.157 0.000 2.551 319 C HA 0.454 4.914 4.460 0.000 0.000 0.332 319 C C -0.263 174.836 174.990 0.181 0.000 1.139 319 C CA -0.785 58.235 59.018 0.003 0.000 1.328 319 C CB 1.120 28.711 27.740 -0.249 0.000 1.903 319 C HN 0.646 nan 8.230 nan 0.000 0.459 320 F N 5.777 125.810 119.950 0.139 0.000 2.502 320 F HA 0.453 4.980 4.527 0.000 0.000 0.371 320 F C 1.169 177.020 175.800 0.085 0.000 1.083 320 F CA 0.167 58.241 58.000 0.124 0.000 1.174 320 F CB 0.742 39.801 39.000 0.098 0.000 1.096 320 F HN 0.895 nan 8.300 nan 0.000 0.545 321 A N 4.252 126.855 122.820 -0.363 0.000 1.894 321 A HA -0.298 4.022 4.320 0.000 0.000 0.220 321 A C 1.273 178.622 177.584 -0.392 0.000 1.237 321 A CA 2.336 54.102 52.037 -0.452 0.000 0.660 321 A CB -1.051 17.805 19.000 -0.240 0.000 0.835 321 A HN 0.784 nan 8.150 nan 0.000 0.461 322 D N -0.260 119.649 120.400 -0.819 0.000 3.134 322 D HA 0.338 4.978 4.640 0.000 0.000 0.248 322 D C -0.258 175.944 176.300 -0.162 0.000 1.273 322 D CA -0.106 53.648 54.000 -0.411 0.000 0.904 322 D CB -0.050 40.548 40.800 -0.337 0.000 1.089 322 D HN 0.355 nan 8.370 nan 0.000 0.478 323 L N 1.372 122.583 121.223 -0.019 0.000 2.500 323 L HA 0.017 4.357 4.340 0.000 0.000 0.272 323 L C 0.383 177.338 176.870 0.141 0.000 1.149 323 L CA -0.084 54.870 54.840 0.188 0.000 0.897 323 L CB 0.515 42.667 42.059 0.154 0.000 1.178 323 L HN 0.075 nan 8.230 nan 0.000 0.473 324 D N 6.746 127.244 120.400 0.162 0.000 2.541 324 D HA 0.123 4.763 4.640 0.000 0.000 0.231 324 D C -0.608 175.741 176.300 0.080 0.000 1.163 324 D CA 0.293 54.359 54.000 0.109 0.000 1.077 324 D CB 0.069 40.932 40.800 0.106 0.000 1.110 324 D HN 0.246 nan 8.370 nan 0.000 0.499 325 M N 4.032 123.674 119.600 0.070 0.000 2.234 325 M HA 0.254 4.734 4.480 0.000 0.000 0.267 325 M C -0.721 175.602 176.300 0.038 0.000 1.022 325 M CA -0.608 54.724 55.300 0.054 0.000 0.993 325 M CB 1.614 34.230 32.600 0.027 0.000 1.836 325 M HN 0.169 nan 8.290 nan 0.000 0.479 326 I N 0.390 120.963 120.570 0.006 0.000 2.577 326 I HA 0.700 4.870 4.170 0.000 0.000 0.305 326 I C -0.053 175.939 176.117 -0.207 0.000 0.986 326 I CA -0.932 60.284 61.300 -0.141 0.000 1.189 326 I CB 1.911 39.758 38.000 -0.254 0.000 1.355 326 I HN 0.726 nan 8.210 nan 0.000 0.476 327 R N 4.007 124.288 120.500 -0.365 0.000 2.337 327 R HA 0.471 4.811 4.340 0.000 0.000 0.319 327 R C -1.854 174.134 176.300 -0.520 0.000 0.954 327 R CA -0.351 55.553 56.100 -0.326 0.000 0.840 327 R CB 0.886 31.062 30.300 -0.207 0.000 1.164 327 R HN 0.685 nan 8.270 nan 0.000 0.472 340 T N 1.099 115.427 114.554 -0.378 0.000 2.797 340 T HA 0.723 5.073 4.350 0.000 0.000 0.279 340 T C -0.793 173.719 174.700 -0.312 0.000 0.991 340 T CA -0.657 61.268 62.100 -0.292 0.000 0.979 340 T CB 1.235 70.046 68.868 -0.095 0.000 0.943 340 T HN 0.249 nan 8.240 nan 0.000 0.444 341 Y N 3.140 123.434 120.300 -0.009 0.000 2.352 341 Y HA 0.704 5.254 4.550 0.000 0.000 0.326 341 Y C 0.626 176.544 175.900 0.031 0.000 1.166 341 Y CA -1.263 56.828 58.100 -0.015 0.000 1.182 341 Y CB 1.486 39.914 38.460 -0.054 0.000 1.216 341 Y HN 0.819 nan 8.280 nan 0.000 0.474 342 M N -0.152 119.571 119.600 0.204 0.000 2.578 342 M HA 0.676 5.156 4.480 0.000 0.000 0.276 342 M C -0.747 175.628 176.300 0.124 0.000 1.245 342 M CA -0.773 54.621 55.300 0.156 0.000 0.871 342 M CB 2.341 35.045 32.600 0.175 0.000 1.722 342 M HN 0.617 nan 8.290 nan 0.000 0.473 343 T N -1.793 112.819 114.554 0.097 0.000 2.235 343 T HA 0.445 4.795 4.350 0.000 0.000 0.194 343 T C 0.567 175.316 174.700 0.081 0.000 0.754 343 T CA -0.371 61.776 62.100 0.080 0.000 1.547 343 T CB 0.289 69.194 68.868 0.061 0.000 3.195 343 T HN 0.737 nan 8.240 nan 0.000 0.408 344 K N 2.250 122.689 120.400 0.065 0.000 2.811 344 K HA 0.188 4.508 4.320 0.000 0.000 0.217 344 K C 0.322 176.952 176.600 0.049 0.000 1.115 344 K CA -0.036 56.286 56.287 0.059 0.000 1.179 344 K CB 0.148 32.678 32.500 0.051 0.000 0.994 344 K HN 0.672 nan 8.250 nan 0.000 0.464 345 E N 0.421 120.653 120.200 0.052 0.000 2.511 345 E HA -0.017 4.333 4.350 0.000 0.000 0.214 345 E C 0.463 177.086 176.600 0.039 0.000 1.062 345 E CA -0.122 56.302 56.400 0.040 0.000 1.213 345 E CB 0.216 29.939 29.700 0.038 0.000 1.214 345 E HN 0.338 nan 8.360 nan 0.000 0.441 346 Q N 0.492 120.318 119.800 0.043 0.000 2.245 346 Q HA 0.009 4.349 4.340 0.000 0.000 0.236 346 Q C 1.522 177.533 176.000 0.018 0.000 0.842 346 Q CA -0.091 55.734 55.803 0.036 0.000 0.945 346 Q CB 0.029 28.808 28.738 0.068 0.000 1.122 346 Q HN 0.150 nan 8.270 nan 0.000 0.506 347 E N 2.629 122.841 120.200 0.021 0.000 2.371 347 E HA -0.157 4.193 4.350 0.000 0.000 0.194 347 E C 1.254 177.858 176.600 0.007 0.000 1.012 347 E CA 1.290 57.698 56.400 0.013 0.000 0.860 347 E CB 0.226 29.936 29.700 0.017 0.000 0.811 347 E HN 0.760 nan 8.360 nan 0.000 0.502 348 E N 0.815 121.020 120.200 0.008 0.000 2.094 348 E HA 0.040 4.390 4.350 0.000 0.000 0.193 348 E C 0.833 177.433 176.600 -0.001 0.000 0.950 348 E CA -0.183 56.219 56.400 0.004 0.000 0.842 348 E CB -0.207 29.497 29.700 0.007 0.000 0.816 348 E HN -0.077 nan 8.360 nan 0.000 0.465 349 K N 1.478 121.878 120.400 -0.001 0.000 2.202 349 K HA 0.082 4.402 4.320 0.000 0.000 0.264 349 K C -1.251 175.338 176.600 -0.018 0.000 1.010 349 K CA -0.107 56.176 56.287 -0.007 0.000 0.940 349 K CB 0.941 33.439 32.500 -0.002 0.000 0.983 349 K HN -0.031 nan 8.250 nan 0.000 0.475 350 D N 1.345 121.731 120.400 -0.022 0.000 2.440 350 D HA 0.286 4.926 4.640 0.000 0.000 0.239 350 D C -0.892 175.384 176.300 -0.041 0.000 1.084 350 D CA -0.121 53.858 54.000 -0.034 0.000 0.843 350 D CB 1.494 42.276 40.800 -0.028 0.000 1.097 350 D HN 0.427 nan 8.370 nan 0.000 0.531 370 S N 1.538 117.305 115.700 0.111 0.000 2.389 370 S HA 0.753 5.223 4.470 0.000 0.000 0.201 370 S C -0.682 173.902 174.600 -0.026 0.000 1.422 370 S CA -0.543 57.715 58.200 0.098 0.000 1.216 370 S CB 0.911 64.297 63.200 0.310 0.000 1.130 370 S HN 0.502 nan 8.310 nan 0.000 0.465 371 M N 2.716 122.237 119.600 -0.131 0.000 2.658 371 M HA 0.576 5.056 4.480 0.000 0.000 0.295 371 M C -1.695 174.565 176.300 -0.067 0.000 1.248 371 M CA -1.096 54.189 55.300 -0.024 0.000 0.843 371 M CB 1.932 34.601 32.600 0.115 0.000 1.749 371 M HN 0.633 nan 8.290 nan 0.000 0.464 372 L N 2.674 123.919 121.223 0.037 0.000 2.319 372 L HA 0.163 4.503 4.340 0.000 0.000 0.280 372 L C 1.111 178.064 176.870 0.139 0.000 1.099 372 L CA -0.055 54.822 54.840 0.062 0.000 0.828 372 L CB 0.956 43.073 42.059 0.098 0.000 1.150 372 L HN 0.808 nan 8.230 nan 0.000 0.442 373 L N 2.072 123.361 121.223 0.108 0.000 2.043 373 L HA -0.274 4.066 4.340 0.000 0.000 0.212 373 L C 2.564 179.571 176.870 0.228 0.000 1.075 373 L CA 1.767 56.700 54.840 0.154 0.000 0.752 373 L CB -0.007 42.091 42.059 0.065 0.000 0.891 373 L HN 0.906 nan 8.230 nan 0.000 0.432 374 S N -0.650 115.170 115.700 0.201 0.000 2.387 374 S HA -0.325 4.145 4.470 0.000 0.000 0.230 374 S C 1.889 176.709 174.600 0.368 0.000 1.035 374 S CA 2.134 60.488 58.200 0.257 0.000 1.014 374 S CB -0.216 63.119 63.200 0.225 0.000 0.836 374 S HN 0.633 nan 8.310 nan 0.000 0.466 375 E N -1.477 118.934 120.200 0.352 0.000 2.122 375 E HA -0.069 4.281 4.350 0.000 0.000 0.190 375 E C 1.759 178.586 176.600 0.378 0.000 0.977 375 E CA 0.638 57.259 56.400 0.369 0.000 0.820 375 E CB -0.383 29.472 29.700 0.259 0.000 0.770 375 E HN 0.770 nan 8.360 nan 0.000 0.462 376 W N 1.134 122.550 121.300 0.193 0.000 2.388 376 W HA -0.103 4.557 4.660 0.000 0.000 0.294 376 W C 1.570 178.250 176.519 0.269 0.000 1.212 376 W CA 1.237 58.701 57.345 0.199 0.000 1.271 376 W CB -0.014 29.493 29.460 0.078 0.000 1.126 376 W HN 0.061 nan 8.180 nan 0.000 0.535 377 L N 0.312 121.814 121.223 0.464 0.000 2.056 377 L HA -0.171 4.169 4.340 0.000 0.000 0.207 377 L C 2.677 179.710 176.870 0.271 0.000 1.078 377 L CA 1.308 56.332 54.840 0.307 0.000 0.749 377 L CB -1.351 40.824 42.059 0.193 0.000 0.901 377 L HN 0.059 nan 8.230 nan 0.000 0.433 378 A N -0.888 122.128 122.820 0.325 0.000 2.070 378 A HA -0.152 4.168 4.320 0.000 0.000 0.220 378 A C 2.095 179.910 177.584 0.385 0.000 1.159 378 A CA 1.329 53.606 52.037 0.401 0.000 0.656 378 A CB -0.197 19.113 19.000 0.517 0.000 0.800 378 A HN 0.333 nan 8.150 nan 0.000 0.453 379 E N -1.813 118.499 120.200 0.187 0.000 2.481 379 E HA 0.069 4.419 4.350 0.000 0.000 0.198 379 E C 0.172 176.565 176.600 -0.345 0.000 1.027 379 E CA 0.357 56.742 56.400 -0.024 0.000 0.900 379 E CB 0.204 29.909 29.700 0.008 0.000 0.993 379 E HN 0.830 nan 8.360 nan 0.000 0.482 380 H N -2.268 116.601 119.070 -0.334 0.000 3.680 380 H HA 0.033 4.589 4.556 0.000 0.000 0.260 380 H C 1.306 176.571 175.328 -0.105 0.000 1.183 380 H CA -0.074 55.710 56.048 -0.439 0.000 1.159 380 H CB 0.053 29.104 29.762 -1.185 0.000 1.567 380 H HN 0.140 nan 8.280 nan 0.000 0.648 381 Y N 1.150 121.455 120.300 0.010 0.000 2.207 381 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 381 Y C 1.773 177.745 175.900 0.119 0.000 1.156 381 Y CA 0.904 59.057 58.100 0.089 0.000 1.182 381 Y CB -0.183 38.271 38.460 -0.010 0.000 0.979 381 Y HN -0.187 nan 8.280 nan 0.000 0.521 382 K N 0.888 120.795 120.400 -0.821 0.000 2.074 382 K HA -0.177 4.143 4.320 0.000 0.000 0.209 382 K C 0.545 177.005 176.600 -0.234 0.000 1.048 382 K CA 1.794 57.725 56.287 -0.593 0.000 0.926 382 K CB -0.839 31.288 32.500 -0.622 0.000 0.713 382 K HN 0.559 nan 8.250 nan 0.000 0.444 383 D N -0.632 119.638 120.400 -0.218 0.000 2.494 383 D HA -0.023 4.617 4.640 0.000 0.000 0.249 383 D C 0.025 176.032 176.300 -0.488 0.000 1.223 383 D CA 0.355 54.161 54.000 -0.322 0.000 0.865 383 D CB -0.288 40.269 40.800 -0.405 0.000 0.974 383 D HN 0.257 nan 8.370 nan 0.000 0.491 384 Y N -1.780 118.509 120.300 -0.019 0.000 2.861 384 Y HA 0.312 4.862 4.550 0.000 0.000 0.284 384 Y C 1.747 177.661 175.900 0.024 0.000 1.006 384 Y CA -0.113 58.004 58.100 0.030 0.000 1.245 384 Y CB 1.130 39.633 38.460 0.071 0.000 1.415 384 Y HN 0.085 nan 8.280 nan 0.000 0.586 385 G N 1.004 109.874 108.800 0.117 0.000 2.850 385 G HA2 -0.192 3.768 3.960 0.000 0.000 0.207 385 G HA3 -0.192 3.768 3.960 0.000 0.000 0.207 385 G C 0.674 175.626 174.900 0.087 0.000 1.302 385 G CA -0.267 44.883 45.100 0.082 0.000 0.832 385 G HN 0.645 nan 8.290 nan 0.000 0.543 386 A N 0.340 123.234 122.820 0.124 0.000 2.547 386 A HA 0.451 4.771 4.320 0.000 0.000 0.233 386 A C 0.985 178.717 177.584 0.246 0.000 1.067 386 A CA 1.595 53.717 52.037 0.141 0.000 0.763 386 A CB -0.216 18.861 19.000 0.129 0.000 1.007 386 A HN 1.802 nan 8.150 nan 0.000 0.506 387 N N -1.669 117.209 118.700 0.296 0.000 2.890 387 N HA -0.111 4.629 4.740 0.000 0.000 0.257 387 N C -1.198 174.297 175.510 -0.026 0.000 1.111 387 N CA 0.840 53.956 53.050 0.110 0.000 0.669 387 N CB -1.381 37.135 38.487 0.049 0.000 0.950 387 N HN 0.813 nan 8.380 nan 0.000 0.568 388 L N 0.368 121.460 121.223 -0.219 0.000 2.342 388 L HA 0.739 5.079 4.340 0.000 0.000 0.271 388 L C -0.491 176.063 176.870 -0.526 0.000 1.008 388 L CA -0.121 54.393 54.840 -0.543 0.000 0.818 388 L CB 1.583 42.976 42.059 -1.110 0.000 1.296 388 L HN 0.117 nan 8.230 nan 0.000 0.427 389 E N 3.812 123.661 120.200 -0.584 0.000 2.287 389 E HA 0.274 4.624 4.350 0.000 0.000 0.274 389 E C -1.654 174.606 176.600 -0.567 0.000 0.896 389 E CA -0.235 55.891 56.400 -0.456 0.000 0.788 389 E CB 1.588 31.107 29.700 -0.301 0.000 1.244 389 E HN 0.376 nan 8.360 nan 0.000 0.408 390 F N 1.539 121.288 119.950 -0.335 0.000 2.384 390 F HA 0.355 4.882 4.527 0.000 0.000 0.338 390 F C 0.684 176.347 175.800 -0.229 0.000 1.103 390 F CA -0.625 57.157 58.000 -0.363 0.000 1.157 390 F CB 1.195 39.854 39.000 -0.568 0.000 1.167 390 F HN 0.102 nan 8.300 nan 0.000 0.529 391 V N -0.304 119.635 119.914 0.041 0.000 2.841 391 V HA 0.745 4.865 4.120 0.000 0.000 0.310 391 V C -0.435 175.794 176.094 0.226 0.000 1.090 391 V CA -0.860 61.477 62.300 0.061 0.000 0.930 391 V CB 1.187 32.983 31.823 -0.046 0.000 1.014 391 V HN 0.741 nan 8.190 nan 0.000 0.425 392 S N 1.374 117.204 115.700 0.217 0.000 2.713 392 S HA 0.484 4.954 4.470 0.000 0.000 0.283 392 S C 0.145 174.995 174.600 0.417 0.000 1.161 392 S CA 0.055 58.461 58.200 0.344 0.000 0.999 392 S CB 1.541 64.877 63.200 0.226 0.000 1.039 392 S HN 1.113 nan 8.310 nan 0.000 0.548 393 D N 1.314 122.018 120.400 0.507 0.000 2.722 393 D HA 0.233 4.873 4.640 0.000 0.000 0.239 393 D C 0.965 177.382 176.300 0.196 0.000 1.249 393 D CA -0.434 53.715 54.000 0.248 0.000 0.830 393 D CB 0.041 40.874 40.800 0.055 0.000 1.025 393 D HN 0.228 nan 8.370 nan 0.000 0.486 394 R N 0.728 121.365 120.500 0.230 0.000 2.066 394 R HA 0.039 4.379 4.340 0.000 0.000 0.224 394 R C 1.143 177.503 176.300 0.100 0.000 1.122 394 R CA 0.543 56.743 56.100 0.165 0.000 0.974 394 R CB -1.129 29.322 30.300 0.252 0.000 0.871 394 R HN 0.378 nan 8.270 nan 0.000 0.435 395 S N 0.989 116.781 115.700 0.153 0.000 2.584 395 S HA 0.008 4.478 4.470 0.000 0.000 0.270 395 S C 1.138 175.796 174.600 0.096 0.000 1.346 395 S CA -0.487 57.779 58.200 0.110 0.000 1.018 395 S CB 1.508 64.798 63.200 0.150 0.000 0.899 395 S HN 0.226 nan 8.310 nan 0.000 0.542 396 Q N 0.508 120.357 119.800 0.082 0.000 2.084 396 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 396 Q C 1.631 177.718 176.000 0.145 0.000 0.978 396 Q CA 1.843 57.699 55.803 0.088 0.000 0.844 396 Q CB -0.250 28.530 28.738 0.071 0.000 0.898 396 Q HN 0.874 nan 8.270 nan 0.000 0.426 397 E N -0.311 119.997 120.200 0.181 0.000 2.049 397 E HA -0.175 4.175 4.350 0.000 0.000 0.198 397 E C 1.781 178.511 176.600 0.216 0.000 1.007 397 E CA 1.452 58.015 56.400 0.272 0.000 0.809 397 E CB -0.754 29.056 29.700 0.183 0.000 0.749 397 E HN 0.566 nan 8.360 nan 0.000 0.450 398 G N 0.689 109.574 108.800 0.141 0.000 2.553 398 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 398 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 398 G C 1.578 176.553 174.900 0.126 0.000 1.195 398 G CA 1.549 46.738 45.100 0.148 0.000 0.779 398 G HN 0.201 nan 8.290 nan 0.000 0.577 399 M N 0.804 120.456 119.600 0.085 0.000 2.106 399 M HA -0.140 4.340 4.480 0.000 0.000 0.259 399 M C 2.631 178.940 176.300 0.015 0.000 1.068 399 M CA 1.831 57.139 55.300 0.015 0.000 1.100 399 M CB -0.617 31.995 32.600 0.020 0.000 1.351 399 M HN 0.440 nan 8.290 nan 0.000 0.404 400 Q N -1.559 118.317 119.800 0.126 0.000 2.020 400 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 400 Q C 2.064 178.176 176.000 0.186 0.000 0.982 400 Q CA 1.896 57.796 55.803 0.161 0.000 0.838 400 Q CB -0.664 28.310 28.738 0.394 0.000 0.899 400 Q HN 0.588 nan 8.270 nan 0.000 0.423 401 F N 0.991 121.041 119.950 0.168 0.000 2.236 401 F HA -0.218 4.309 4.527 0.000 0.000 0.302 401 F C 1.745 177.543 175.800 -0.004 0.000 1.073 401 F CA 0.945 59.027 58.000 0.136 0.000 1.336 401 F CB 0.049 38.981 39.000 -0.114 0.000 1.040 401 F HN -0.178 nan 8.300 nan 0.000 0.507 402 V N -0.258 119.548 119.914 -0.180 0.000 2.326 402 V HA -0.148 3.972 4.120 0.000 0.000 0.238 402 V C 2.218 178.112 176.094 -0.333 0.000 1.038 402 V CA 1.724 63.783 62.300 -0.400 0.000 1.032 402 V CB -0.565 30.903 31.823 -0.592 0.000 0.675 402 V HN 0.082 nan 8.190 nan 0.000 0.467 403 K N -0.011 120.232 120.400 -0.262 0.000 2.504 403 K HA -0.009 4.311 4.320 0.000 0.000 0.195 403 K C 1.681 178.104 176.600 -0.294 0.000 1.036 403 K CA 0.939 57.089 56.287 -0.229 0.000 0.984 403 K CB -0.021 32.379 32.500 -0.167 0.000 0.788 403 K HN 0.526 nan 8.250 nan 0.000 0.488 404 G N -0.855 107.686 108.800 -0.433 0.000 2.748 404 G HA2 0.058 4.018 3.960 0.000 0.000 0.204 404 G HA3 0.058 4.018 3.960 0.000 0.000 0.204 404 G C 0.422 174.618 174.900 -1.173 0.000 1.095 404 G CA -0.172 44.450 45.100 -0.797 0.000 0.775 404 G HN 0.185 nan 8.290 nan 0.000 0.531 405 F N 0.454 120.198 119.950 -0.344 0.000 2.790 405 F HA 0.440 4.967 4.527 0.000 0.000 0.371 405 F C 1.534 177.180 175.800 -0.257 0.000 1.293 405 F CA -0.738 57.013 58.000 -0.415 0.000 1.205 405 F CB 0.890 39.620 39.000 -0.450 0.000 1.047 405 F HN 0.157 nan 8.300 nan 0.000 0.510 406 G N 0.285 109.001 108.800 -0.140 0.000 2.205 406 G HA2 -0.160 3.800 3.960 0.000 0.000 0.269 406 G HA3 -0.160 3.800 3.960 0.000 0.000 0.269 406 G C 1.364 176.134 174.900 -0.216 0.000 0.977 406 G CA 0.478 45.507 45.100 -0.119 0.000 0.652 406 G HN 1.502 nan 8.290 nan 0.000 0.539 407 G N -1.063 107.463 108.800 -0.457 0.000 2.160 407 G HA2 -0.025 3.935 3.960 0.000 0.000 0.244 407 G HA3 -0.025 3.935 3.960 0.000 0.000 0.244 407 G C 0.183 174.831 174.900 -0.420 0.000 1.022 407 G CA 0.700 45.448 45.100 -0.585 0.000 0.741 407 G HN 2.063 nan 8.290 nan 0.000 0.508 408 I N -0.716 119.572 120.570 -0.469 0.000 2.667 408 I HA 0.651 4.821 4.170 0.000 0.000 0.288 408 I C 0.051 176.149 176.117 -0.032 0.000 1.267 408 I CA 0.176 61.407 61.300 -0.116 0.000 1.055 408 I CB 1.180 39.143 38.000 -0.062 0.000 1.294 408 I HN 0.649 nan 8.210 nan 0.000 0.429 409 G N 4.730 113.615 108.800 0.143 0.000 2.619 409 G HA2 0.898 4.858 3.960 0.000 0.000 0.305 409 G HA3 0.898 4.858 3.960 0.000 0.000 0.305 409 G C -2.111 172.852 174.900 0.107 0.000 1.330 409 G CA -0.172 45.016 45.100 0.148 0.000 0.789 409 G HN 1.037 nan 8.290 nan 0.000 0.487 410 A N -1.296 121.645 122.820 0.201 0.000 2.604 410 A HA 0.758 5.078 4.320 0.000 0.000 0.295 410 A C -0.741 176.995 177.584 0.253 0.000 1.067 410 A CA 0.041 52.160 52.037 0.136 0.000 0.683 410 A CB 1.439 20.460 19.000 0.035 0.000 1.281 410 A HN 2.214 nan 8.150 nan 0.000 0.407 411 V N 0.344 120.358 119.914 0.166 0.000 2.320 411 V HA 0.654 4.774 4.120 0.000 0.000 0.265 411 V C 0.170 176.280 176.094 0.027 0.000 1.048 411 V CA -0.375 61.995 62.300 0.117 0.000 0.865 411 V CB -0.329 31.537 31.823 0.073 0.000 1.043 411 V HN 0.817 nan 8.190 nan 0.000 0.474 412 M N 4.442 124.043 119.600 0.001 0.000 2.167 412 M HA 0.407 4.887 4.480 0.000 0.000 0.300 412 M C 1.045 177.280 176.300 -0.108 0.000 1.171 412 M CA 0.327 55.563 55.300 -0.106 0.000 1.171 412 M CB 0.506 33.005 32.600 -0.169 0.000 1.396 412 M HN 0.560 nan 8.290 nan 0.000 0.466 413 R N 0.070 120.451 120.500 -0.198 0.000 2.427 413 R HA 0.223 4.563 4.340 0.000 0.000 0.262 413 R C -1.381 174.960 176.300 0.068 0.000 0.943 413 R CA -0.045 56.023 56.100 -0.053 0.000 1.081 413 R CB -0.251 30.063 30.300 0.023 0.000 1.166 413 R HN 0.665 nan 8.270 nan 0.000 0.534 414 Y N -4.157 116.161 120.300 0.031 0.000 2.575 414 Y HA 0.131 4.681 4.550 0.000 0.000 0.346 414 Y C -1.281 174.637 175.900 0.031 0.000 1.260 414 Y CA -1.652 56.465 58.100 0.027 0.000 1.317 414 Y CB 0.472 38.946 38.460 0.022 0.000 1.352 414 Y HN -0.194 nan 8.280 nan 0.000 0.492 415 Q N 2.235 122.211 119.800 0.294 0.000 2.539 415 Q HA 0.455 4.795 4.340 0.000 0.000 0.268 415 Q C -1.459 174.704 176.000 0.272 0.000 1.109 415 Q CA 0.350 56.273 55.803 0.200 0.000 0.968 415 Q CB 0.372 29.191 28.738 0.135 0.000 1.309 415 Q HN 0.588 nan 8.270 nan 0.000 0.497 416 L N 1.656 122.967 121.223 0.146 0.000 2.929 416 L HA 0.092 4.432 4.340 0.000 0.000 0.246 416 L C -1.100 175.804 176.870 0.056 0.000 0.960 416 L CA -0.541 54.379 54.840 0.132 0.000 1.056 416 L CB 1.260 43.416 42.059 0.162 0.000 1.437 416 L HN 0.566 nan 8.230 nan 0.000 0.514 417 D N 3.546 123.972 120.400 0.043 0.000 2.730 417 D HA -0.058 4.582 4.640 0.000 0.000 0.225 417 D C -0.496 175.803 176.300 -0.001 0.000 1.107 417 D CA 0.402 54.411 54.000 0.014 0.000 0.837 417 D CB 0.881 41.690 40.800 0.015 0.000 1.171 417 D HN 0.249 nan 8.370 nan 0.000 0.498 418 L N 3.530 124.735 121.223 -0.029 0.000 2.281 418 L HA 0.265 4.605 4.340 0.000 0.000 0.285 418 L C 0.551 177.403 176.870 -0.031 0.000 1.074 418 L CA -0.211 54.604 54.840 -0.042 0.000 0.817 418 L CB 0.299 42.307 42.059 -0.085 0.000 1.168 418 L HN 0.327 nan 8.230 nan 0.000 0.434 419 S N 3.549 119.238 115.700 -0.018 0.000 2.671 419 S HA 0.587 5.057 4.470 0.000 0.000 0.299 419 S C -0.056 174.538 174.600 -0.010 0.000 1.116 419 S CA -0.790 57.403 58.200 -0.012 0.000 0.912 419 S CB 2.156 65.356 63.200 -0.000 0.000 1.130 419 S HN 0.700 nan 8.310 nan 0.000 0.501 420 M N 2.621 122.217 119.600 -0.007 0.000 3.988 420 M HA -0.140 4.340 4.480 0.000 0.000 0.157 420 M C -1.787 174.506 176.300 -0.011 0.000 1.524 420 M CA 0.461 55.758 55.300 -0.005 0.000 1.079 420 M CB -1.043 31.558 32.600 0.001 0.000 1.342 420 M HN 0.725 nan 8.290 nan 0.000 0.256 421 L N 2.566 123.781 121.223 -0.014 0.000 3.586 421 L HA 0.725 5.065 4.340 0.000 0.000 0.267 421 L C -1.881 174.981 176.870 -0.013 0.000 0.980 421 L CA -0.554 54.279 54.840 -0.012 0.000 1.199 421 L CB 1.112 43.167 42.059 -0.006 0.000 1.946 421 L HN 0.648 nan 8.230 nan 0.000 0.595 422 D N 2.900 123.290 120.400 -0.015 0.000 2.898 422 D HA 0.344 4.984 4.640 0.000 0.000 0.254 422 D C -2.964 173.327 176.300 -0.015 0.000 1.107 422 D CA 0.084 54.076 54.000 -0.013 0.000 0.729 422 D CB 1.985 42.777 40.800 -0.013 0.000 1.734 422 D HN 0.439 nan 8.370 nan 0.000 0.452 423 P HA -0.114 nan 4.420 nan 0.000 0.259 423 P C -0.384 176.909 177.300 -0.012 0.000 1.111 423 P CA 0.810 63.905 63.100 -0.008 0.000 0.758 423 P CB 0.229 31.925 31.700 -0.006 0.000 0.693 424 E N 1.483 121.677 120.200 -0.010 0.000 2.812 424 E HA -0.052 4.298 4.350 0.000 0.000 0.276 424 E C 1.195 177.791 176.600 -0.006 0.000 0.946 424 E CA 1.028 57.424 56.400 -0.006 0.000 0.971 424 E CB 0.083 29.780 29.700 -0.005 0.000 0.960 424 E HN 0.472 nan 8.360 nan 0.000 0.479 425 S N 1.884 117.582 115.700 -0.004 0.000 3.096 425 S HA 0.159 4.629 4.470 0.000 0.000 0.169 425 S C 0.405 175.004 174.600 -0.002 0.000 0.736 425 S CA -0.161 58.037 58.200 -0.003 0.000 0.976 425 S CB 0.031 63.230 63.200 -0.003 0.000 0.705 425 S HN 0.456 nan 8.310 nan 0.000 0.666 426 D N 0.235 120.634 120.400 -0.002 0.000 2.455 426 D HA 0.397 5.037 4.640 0.000 0.000 0.228 426 D C -0.268 176.031 176.300 -0.001 0.000 1.070 426 D CA 0.338 54.337 54.000 -0.001 0.000 0.881 426 D CB -0.060 40.739 40.800 -0.001 0.000 1.087 426 D HN 0.403 nan 8.370 nan 0.000 0.498 427 E N 0.000 120.199 120.200 -0.001 0.000 2.725 427 E HA 0.000 4.350 4.350 0.000 0.000 0.291 427 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 427 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 427 E HN 0.000 nan 8.360 nan 0.000 0.440