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 2ou0_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.744 176.300 -0.927 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.903 0.000 0.988 1 M CB 0.000 31.614 32.600 -1.644 0.000 1.302 2 N N -0.251 117.955 118.700 -0.823 0.000 3.106 2 N HA 0.478 5.216 4.740 -0.002 0.000 0.253 2 N C 0.007 175.346 175.510 -0.286 0.000 1.506 2 N CA -0.821 51.987 53.050 -0.403 0.000 0.876 2 N CB 0.614 39.048 38.487 -0.088 0.000 1.452 2 N HN 0.443 nan 8.380 nan 0.000 0.542 3 I N -0.313 120.238 120.570 -0.032 0.000 2.264 3 I HA 0.000 4.169 4.170 -0.002 0.000 0.248 3 I C 1.114 177.111 176.117 -0.200 0.000 1.111 3 I CA 1.415 62.653 61.300 -0.105 0.000 1.382 3 I CB -0.484 37.425 38.000 -0.152 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.883 120.776 119.950 -0.096 0.000 2.113 4 F HA -0.156 4.369 4.527 -0.004 0.000 0.297 4 F C 2.510 178.362 175.800 0.087 0.000 1.103 4 F CA 1.795 59.805 58.000 0.016 0.000 1.248 4 F CB -0.636 38.356 39.000 -0.012 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.237 120.015 120.200 0.088 0.000 2.106 5 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 5 E C 2.206 178.726 176.600 -0.134 0.000 0.984 5 E CA 1.074 57.447 56.400 -0.045 0.000 0.806 5 E CB -0.249 29.354 29.700 -0.163 0.000 0.750 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.694 120.135 119.600 -0.265 0.000 2.077 6 M HA -0.160 4.319 4.480 -0.002 0.000 0.261 6 M C 2.127 178.320 176.300 -0.179 0.000 1.070 6 M CA 1.462 56.512 55.300 -0.416 0.000 1.125 6 M CB 0.021 32.332 32.600 -0.483 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.257 120.900 121.223 -0.111 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 7 L C 2.604 179.390 176.870 -0.139 0.000 1.094 7 L CA 0.813 55.583 54.840 -0.116 0.000 0.763 7 L CB -0.561 41.374 42.059 -0.207 0.000 0.908 7 L HN 0.313 nan 8.230 nan 0.000 0.437 8 R N 0.917 121.350 120.500 -0.111 0.000 2.081 8 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 8 R C 1.987 178.232 176.300 -0.091 0.000 1.131 8 R CA 1.674 57.655 56.100 -0.198 0.000 0.960 8 R CB -0.597 29.634 30.300 -0.115 0.000 0.856 8 R HN 0.268 nan 8.270 nan 0.000 0.436 9 I N 0.527 121.088 120.570 -0.015 0.000 2.179 9 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 9 I C 1.469 177.631 176.117 0.074 0.000 1.088 9 I CA 1.695 63.029 61.300 0.057 0.000 1.357 9 I CB -0.333 37.770 38.000 0.170 0.000 1.051 9 I HN 0.183 nan 8.210 nan 0.000 0.409 10 D N 0.330 120.795 120.400 0.109 0.000 2.178 10 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 10 D C 2.040 178.387 176.300 0.079 0.000 0.974 10 D CA 1.046 55.120 54.000 0.123 0.000 0.841 10 D CB -0.063 40.843 40.800 0.177 0.000 0.953 10 D HN 0.360 nan 8.370 nan 0.000 0.478 11 E N -0.089 120.126 120.200 0.024 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.199 11 E C 1.352 177.960 176.600 0.013 0.000 0.978 11 E CA 0.446 56.879 56.400 0.054 0.000 0.912 11 E CB 0.754 30.482 29.700 0.045 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.587 110.355 108.800 -0.053 0.000 2.782 12 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.228 12 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.228 12 G C -0.924 173.909 174.900 -0.111 0.000 1.372 12 G CA -0.125 44.925 45.100 -0.084 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.106 121.049 121.223 -0.113 0.000 2.404 13 L HA 0.878 5.217 4.340 -0.002 0.000 0.272 13 L C -0.076 176.733 176.870 -0.102 0.000 0.980 13 L CA -0.617 54.168 54.840 -0.091 0.000 0.836 13 L CB 1.620 43.630 42.059 -0.082 0.000 1.238 13 L HN 0.782 nan 8.230 nan 0.000 0.408 14 R N 5.281 125.735 120.500 -0.076 0.000 2.575 14 R HA 0.489 4.827 4.340 -0.002 0.000 0.293 14 R C -0.024 176.314 176.300 0.064 0.000 0.983 14 R CA -0.693 55.354 56.100 -0.088 0.000 0.887 14 R CB 1.935 32.009 30.300 -0.377 0.000 1.184 14 R HN 0.710 nan 8.270 nan 0.000 0.445 15 L N 0.931 122.183 121.223 0.048 0.000 2.607 15 L HA 0.140 4.479 4.340 -0.002 0.000 0.228 15 L C 0.038 176.961 176.870 0.088 0.000 1.123 15 L CA 0.276 55.155 54.840 0.066 0.000 0.890 15 L CB 0.131 42.210 42.059 0.034 0.000 1.103 15 L HN 0.254 nan 8.230 nan 0.000 0.468 16 K N 0.105 120.576 120.400 0.118 0.000 2.267 16 K HA 0.514 4.832 4.320 -0.002 0.000 0.246 16 K C -0.170 176.563 176.600 0.221 0.000 0.954 16 K CA -0.789 55.574 56.287 0.127 0.000 0.824 16 K CB 2.734 35.290 32.500 0.094 0.000 1.167 16 K HN -0.022 nan 8.250 nan 0.000 0.431 17 I N 3.137 123.804 120.570 0.162 0.000 2.741 17 I HA 0.041 4.210 4.170 -0.002 0.000 0.288 17 I C 0.076 176.360 176.117 0.278 0.000 1.192 17 I CA 0.406 61.806 61.300 0.167 0.000 1.426 17 I CB -0.208 37.824 38.000 0.052 0.000 1.367 17 I HN 0.725 nan 8.210 nan 0.000 0.563 18 Y N 4.776 125.175 120.300 0.165 0.000 2.638 18 Y HA 0.660 5.210 4.550 -0.000 0.000 0.339 18 Y C -1.020 174.985 175.900 0.175 0.000 1.084 18 Y CA -1.702 56.490 58.100 0.154 0.000 1.068 18 Y CB 0.851 39.367 38.460 0.093 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.480 19 K N 2.178 122.667 120.400 0.148 0.000 2.156 19 K HA 0.210 4.529 4.320 -0.002 0.000 0.271 19 K C -0.773 175.855 176.600 0.047 0.000 0.995 19 K CA -0.802 55.459 56.287 -0.042 0.000 0.890 19 K CB 0.961 33.397 32.500 -0.107 0.000 1.073 19 K HN 0.840 nan 8.250 nan 0.000 0.454 20 D N 0.542 120.909 120.400 -0.054 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.002 0.000 0.264 20 D C 1.146 177.459 176.300 0.022 0.000 1.263 20 D CA -0.180 53.856 54.000 0.061 0.000 1.037 20 D CB -0.035 40.794 40.800 0.047 0.000 1.101 20 D HN 0.559 nan 8.370 nan 0.000 0.551 21 T N -3.369 111.211 114.554 0.042 0.000 3.007 21 T HA -0.097 4.251 4.350 -0.002 0.000 0.270 21 T C 1.025 175.676 174.700 -0.082 0.000 1.107 21 T CA 0.765 62.868 62.100 0.004 0.000 1.118 21 T CB -0.204 68.689 68.868 0.042 0.000 0.889 21 T HN 0.361 nan 8.240 nan 0.000 0.506 22 E N 0.807 120.904 120.200 -0.172 0.000 2.474 22 E HA 0.255 4.604 4.350 -0.002 0.000 0.195 22 E C 1.545 177.751 176.600 -0.657 0.000 1.039 22 E CA 0.514 56.677 56.400 -0.394 0.000 0.881 22 E CB 0.208 29.634 29.700 -0.455 0.000 0.970 22 E HN 0.730 nan 8.360 nan 0.000 0.486 23 G N 1.265 109.805 108.800 -0.433 0.000 2.132 23 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.234 23 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.234 23 G C -0.365 174.294 174.900 -0.402 0.000 0.989 23 G CA -0.086 44.784 45.100 -0.383 0.000 0.676 23 G HN 0.121 nan 8.290 nan 0.000 0.522 24 Y N -0.144 120.044 120.300 -0.186 0.000 2.323 24 Y HA 0.614 5.162 4.550 -0.002 0.000 0.331 24 Y C 0.767 176.524 175.900 -0.237 0.000 1.092 24 Y CA -2.197 55.771 58.100 -0.220 0.000 1.150 24 Y CB 0.455 38.844 38.460 -0.119 0.000 1.200 24 Y HN 0.175 nan 8.280 nan 0.000 0.472 25 Y N 1.724 122.068 120.300 0.074 0.000 2.721 25 Y HA 0.189 4.738 4.550 -0.002 0.000 0.329 25 Y C 0.732 176.553 175.900 -0.132 0.000 1.211 25 Y CA 0.395 58.466 58.100 -0.047 0.000 1.512 25 Y CB -0.057 38.394 38.460 -0.014 0.000 1.249 25 Y HN 0.499 nan 8.280 nan 0.000 0.549 26 T N 4.642 119.110 114.554 -0.144 0.000 2.883 26 T HA 0.698 5.046 4.350 -0.002 0.000 0.301 26 T C -1.149 173.337 174.700 -0.357 0.000 1.158 26 T CA -0.715 61.181 62.100 -0.340 0.000 1.007 26 T CB 2.020 70.518 68.868 -0.617 0.000 1.186 26 T HN 0.512 nan 8.240 nan 0.000 0.499 27 I N -0.161 120.392 120.570 -0.028 0.000 3.102 27 I HA 0.600 4.769 4.170 -0.002 0.000 0.310 27 I C 0.663 176.984 176.117 0.339 0.000 1.246 27 I CA 0.271 61.704 61.300 0.222 0.000 0.979 27 I CB 1.721 39.822 38.000 0.169 0.000 1.267 27 I HN 0.908 nan 8.210 nan 0.000 0.451 28 G N 4.429 113.423 108.800 0.323 0.000 2.536 28 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.280 28 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.280 28 G C -0.098 174.912 174.900 0.184 0.000 1.152 28 G CA 0.306 45.527 45.100 0.202 0.000 0.970 28 G HN 0.708 nan 8.290 nan 0.000 0.549 29 I N 2.686 123.325 120.570 0.114 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 29 I C 1.421 177.675 176.117 0.228 0.000 1.128 29 I CA 0.674 61.951 61.300 -0.039 0.000 1.261 29 I CB 0.180 37.805 38.000 -0.624 0.000 1.529 29 I HN 1.776 nan 8.210 nan 0.000 0.557 30 G N 2.832 111.842 108.800 0.351 0.000 2.249 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G C 0.164 175.276 174.900 0.353 0.000 1.036 30 G CA 0.093 45.449 45.100 0.426 0.000 0.824 30 G HN 0.787 nan 8.290 nan 0.000 0.504 31 H N -0.358 118.841 119.070 0.215 0.000 3.067 31 H HA 0.489 5.044 4.556 -0.003 0.000 0.265 31 H C 0.761 176.096 175.328 0.013 0.000 1.234 31 H CA -0.871 55.240 56.048 0.105 0.000 1.452 31 H CB 0.261 30.100 29.762 0.129 0.000 1.527 31 H HN 0.346 nan 8.280 nan 0.000 0.486 32 L N 5.742 126.744 121.223 -0.368 0.000 2.534 32 L HA 0.012 4.351 4.340 -0.002 0.000 0.271 32 L C -0.043 176.631 176.870 -0.326 0.000 1.178 32 L CA 0.555 55.229 54.840 -0.277 0.000 0.907 32 L CB 0.153 42.071 42.059 -0.235 0.000 1.164 32 L HN 0.853 nan 8.230 nan 0.000 0.482 33 L N 3.213 124.378 121.223 -0.097 0.000 2.145 33 L HA 0.211 4.550 4.340 -0.002 0.000 0.201 33 L C 0.867 177.719 176.870 -0.030 0.000 1.075 33 L CA 0.862 55.700 54.840 -0.005 0.000 0.773 33 L CB -0.121 41.985 42.059 0.078 0.000 0.936 33 L HN 0.804 nan 8.230 nan 0.000 0.451 34 T N -1.994 112.545 114.554 -0.025 0.000 2.893 34 T HA 0.172 4.521 4.350 -0.002 0.000 0.337 34 T C -0.451 174.174 174.700 -0.124 0.000 1.587 34 T CA -0.671 61.395 62.100 -0.058 0.000 1.066 34 T CB 1.390 70.263 68.868 0.009 0.000 1.414 34 T HN -0.014 nan 8.240 nan 0.000 0.488 35 K N 1.141 121.376 120.400 -0.276 0.000 2.444 35 K HA 0.190 4.509 4.320 -0.002 0.000 0.193 35 K C 0.835 177.344 176.600 -0.152 0.000 1.024 35 K CA -0.090 55.875 56.287 -0.536 0.000 1.077 35 K CB 0.304 32.331 32.500 -0.789 0.000 0.833 35 K HN 0.426 nan 8.250 nan 0.000 0.517 36 S N 2.265 117.951 115.700 -0.022 0.000 2.549 36 S HA 0.085 4.554 4.470 -0.002 0.000 0.283 36 S C -1.549 173.151 174.600 0.167 0.000 1.320 36 S CA -1.409 56.829 58.200 0.064 0.000 1.058 36 S CB 0.700 63.937 63.200 0.062 0.000 0.882 36 S HN 0.054 nan 8.310 nan 0.000 0.498 37 P HA 0.042 nan 4.420 nan 0.000 0.242 37 P C 0.026 177.507 177.300 0.301 0.000 1.197 37 P CA 0.163 63.369 63.100 0.176 0.000 0.765 37 P CB -0.063 31.697 31.700 0.099 0.000 0.936 38 S N 0.392 116.238 115.700 0.243 0.000 2.430 38 S HA 0.200 4.669 4.470 -0.002 0.000 0.289 38 S C 1.021 175.649 174.600 0.046 0.000 1.143 38 S CA -0.753 57.535 58.200 0.146 0.000 1.067 38 S CB 0.214 63.453 63.200 0.064 0.000 0.964 38 S HN -0.111 nan 8.310 nan 0.000 0.485 39 L N 6.138 127.295 121.223 -0.110 0.000 2.083 39 L HA 0.005 4.343 4.340 -0.002 0.000 0.209 39 L C 1.927 178.622 176.870 -0.293 0.000 1.083 39 L CA 1.836 56.361 54.840 -0.525 0.000 0.752 39 L CB -0.728 41.092 42.059 -0.398 0.000 0.899 39 L HN 0.657 nan 8.230 nan 0.000 0.433 40 N N 0.226 118.845 118.700 -0.135 0.000 2.149 40 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 40 N C 1.838 177.306 175.510 -0.070 0.000 1.019 40 N CA 1.546 54.545 53.050 -0.085 0.000 0.857 40 N CB -0.422 38.039 38.487 -0.043 0.000 0.997 40 N HN 0.546 nan 8.380 nan 0.000 0.426 41 A N 0.911 123.700 122.820 -0.052 0.000 1.902 41 A HA 0.019 4.338 4.320 -0.002 0.000 0.217 41 A C 2.374 179.936 177.584 -0.037 0.000 1.181 41 A CA 1.902 53.924 52.037 -0.026 0.000 0.623 41 A CB -0.783 18.221 19.000 0.007 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 A N -0.234 122.537 122.820 -0.083 0.000 1.902 42 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 42 A C 2.106 179.640 177.584 -0.083 0.000 1.181 42 A CA 1.825 53.808 52.037 -0.089 0.000 0.623 42 A CB -0.424 18.426 19.000 -0.250 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 K N -0.484 119.847 120.400 -0.116 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 43 K C 2.422 178.999 176.600 -0.037 0.000 1.049 43 K CA 1.291 57.533 56.287 -0.073 0.000 0.933 43 K CB -0.172 32.280 32.500 -0.080 0.000 0.717 43 K HN 0.454 nan 8.250 nan 0.000 0.442 44 S N 0.858 116.538 115.700 -0.033 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 44 S C 1.766 176.364 174.600 -0.004 0.000 1.029 44 S CA 1.102 59.292 58.200 -0.016 0.000 0.988 44 S CB -0.053 63.138 63.200 -0.015 0.000 0.838 44 S HN 0.192 nan 8.310 nan 0.000 0.462 45 E N 0.961 121.163 120.200 0.002 0.000 2.077 45 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 45 E C 2.062 178.686 176.600 0.040 0.000 0.989 45 E CA 0.812 57.226 56.400 0.024 0.000 0.800 45 E CB -0.644 29.074 29.700 0.030 0.000 0.746 45 E HN 0.451 nan 8.360 nan 0.000 0.452 46 L N 1.921 123.162 121.223 0.029 0.000 2.017 46 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 46 L C 1.555 178.429 176.870 0.006 0.000 1.073 46 L CA 1.964 56.819 54.840 0.025 0.000 0.745 46 L CB -0.595 41.474 42.059 0.016 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.392 120.008 120.400 0.001 0.000 2.117 47 D HA -0.234 4.405 4.640 -0.002 0.000 0.197 47 D C 2.139 178.439 176.300 -0.001 0.000 0.987 47 D CA 1.468 55.467 54.000 -0.003 0.000 0.829 47 D CB -0.118 40.679 40.800 -0.005 0.000 0.961 47 D HN 0.400 nan 8.370 nan 0.000 0.460 48 K N 0.647 121.050 120.400 0.004 0.000 2.057 48 K HA -0.106 4.212 4.320 -0.002 0.000 0.207 48 K C 1.990 178.594 176.600 0.007 0.000 1.049 48 K CA 1.403 57.694 56.287 0.007 0.000 0.931 48 K CB -0.061 32.446 32.500 0.011 0.000 0.714 48 K HN 0.038 nan 8.250 nan 0.000 0.440 49 A N 0.987 123.813 122.820 0.009 0.000 1.930 49 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 49 A C 1.955 179.521 177.584 -0.029 0.000 1.175 49 A CA 1.220 53.252 52.037 -0.008 0.000 0.627 49 A CB -0.318 18.667 19.000 -0.026 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.624 118.931 120.570 -0.025 0.000 2.852 50 I HA 0.110 4.279 4.170 -0.002 0.000 0.264 50 I C 1.836 177.947 176.117 -0.010 0.000 1.179 50 I CA 1.377 62.664 61.300 -0.021 0.000 1.480 50 I CB -1.466 36.524 38.000 -0.018 0.000 1.111 50 I HN 0.523 nan 8.210 nan 0.000 0.441 51 G N 2.644 111.440 108.800 -0.006 0.000 2.132 51 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.228 51 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.228 51 G C 0.339 175.238 174.900 -0.003 0.000 1.000 51 G CA 0.401 45.500 45.100 -0.003 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.876 118.622 120.500 -0.003 0.000 2.752 52 R HA 0.555 4.893 4.340 -0.002 0.000 0.271 52 R C -0.816 175.482 176.300 -0.003 0.000 1.026 52 R CA -0.866 55.233 56.100 -0.002 0.000 0.901 52 R CB 0.362 30.661 30.300 -0.002 0.000 1.243 52 R HN 0.063 nan 8.270 nan 0.000 0.463 53 N N 0.377 119.075 118.700 -0.003 0.000 2.415 53 N HA 0.026 4.765 4.740 -0.002 0.000 0.250 53 N C 0.648 176.156 175.510 -0.003 0.000 1.127 53 N CA 0.067 53.115 53.050 -0.004 0.000 0.945 53 N CB 1.103 39.588 38.487 -0.004 0.000 1.196 53 N HN 0.690 nan 8.380 nan 0.000 0.499 54 T N 0.471 115.023 114.554 -0.004 0.000 3.035 54 T HA 0.005 4.353 4.350 -0.002 0.000 0.259 54 T C 0.894 175.594 174.700 -0.001 0.000 1.078 54 T CA -0.046 62.054 62.100 -0.001 0.000 1.132 54 T CB -0.109 68.760 68.868 0.002 0.000 0.900 54 T HN 0.542 nan 8.240 nan 0.000 0.480 55 N N 1.457 120.153 118.700 -0.006 0.000 2.725 55 N HA -0.176 4.562 4.740 -0.002 0.000 0.251 55 N C 0.968 176.474 175.510 -0.006 0.000 1.031 55 N CA 1.312 54.356 53.050 -0.009 0.000 0.720 55 N CB -1.672 36.812 38.487 -0.005 0.000 0.930 55 N HN 1.137 nan 8.380 nan 0.000 0.543 56 G N -2.680 106.115 108.800 -0.008 0.000 2.162 56 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 56 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 56 G C -0.075 174.839 174.900 0.023 0.000 0.976 56 G CA 0.519 45.618 45.100 -0.001 0.000 0.655 56 G HN 0.884 nan 8.290 nan 0.000 0.533 57 V N 1.633 121.560 119.914 0.021 0.000 2.588 57 V HA 0.782 4.901 4.120 -0.002 0.000 0.304 57 V C 0.418 176.527 176.094 0.025 0.000 1.042 57 V CA -0.412 61.905 62.300 0.029 0.000 0.877 57 V CB 1.822 33.659 31.823 0.023 0.000 0.996 57 V HN 0.739 nan 8.190 nan 0.000 0.425 58 I N 1.001 121.590 120.570 0.033 0.000 3.108 58 I HA 0.891 5.060 4.170 -0.002 0.000 0.312 58 I C 0.293 176.425 176.117 0.025 0.000 1.095 58 I CA -0.622 60.693 61.300 0.026 0.000 1.000 58 I CB 2.539 40.555 38.000 0.027 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -0.906 113.660 114.554 0.020 0.000 2.847 59 T HA 0.297 4.646 4.350 -0.002 0.000 0.279 59 T C 0.760 175.473 174.700 0.022 0.000 0.984 59 T CA -0.451 61.660 62.100 0.018 0.000 0.988 59 T CB 1.655 70.530 68.868 0.013 0.000 1.040 59 T HN 0.891 nan 8.240 nan 0.000 0.528 60 K N 0.016 120.427 120.400 0.018 0.000 2.057 60 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 60 K C 1.494 178.112 176.600 0.030 0.000 1.049 60 K CA 1.693 57.992 56.287 0.020 0.000 0.931 60 K CB -0.323 32.184 32.500 0.011 0.000 0.714 60 K HN 0.599 nan 8.250 nan 0.000 0.440 61 D N 0.831 121.245 120.400 0.024 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 61 D C 1.692 178.014 176.300 0.036 0.000 0.992 61 D CA 1.286 55.303 54.000 0.027 0.000 0.833 61 D CB -0.069 40.741 40.800 0.016 0.000 0.954 61 D HN 0.365 nan 8.370 nan 0.000 0.455 62 E N 0.386 120.603 120.200 0.028 0.000 2.072 62 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 62 E C 2.102 178.725 176.600 0.038 0.000 0.985 62 E CA 0.936 57.350 56.400 0.024 0.000 0.801 62 E CB -0.055 29.653 29.700 0.013 0.000 0.750 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.494 124.345 122.820 0.051 0.000 1.902 63 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 63 A C 1.928 179.598 177.584 0.142 0.000 1.181 63 A CA 1.568 53.652 52.037 0.078 0.000 0.623 63 A CB -0.415 18.623 19.000 0.065 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.613 119.671 120.200 0.140 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 64 E C 2.070 178.804 176.600 0.225 0.000 0.985 64 E CA 1.201 57.737 56.400 0.226 0.000 0.814 64 E CB -0.097 29.694 29.700 0.150 0.000 0.752 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 1.081 121.558 120.400 0.129 0.000 2.026 65 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 65 K C 2.102 178.770 176.600 0.113 0.000 1.048 65 K CA 0.997 57.341 56.287 0.095 0.000 0.929 65 K CB -0.038 32.490 32.500 0.047 0.000 0.713 65 K HN 0.079 nan 8.250 nan 0.000 0.439 66 L N 0.220 121.500 121.223 0.095 0.000 2.083 66 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 66 L C 2.481 179.507 176.870 0.261 0.000 1.083 66 L CA 0.933 55.812 54.840 0.065 0.000 0.752 66 L CB -0.543 41.430 42.059 -0.145 0.000 0.899 66 L HN 0.219 nan 8.230 nan 0.000 0.433 67 F N 1.611 121.662 119.950 0.168 0.000 2.095 67 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 67 F C 2.483 178.453 175.800 0.284 0.000 1.104 67 F CA 1.732 59.887 58.000 0.257 0.000 1.232 67 F CB -0.581 38.553 39.000 0.224 0.000 0.987 67 F HN 0.120 nan 8.300 nan 0.000 0.475 68 N N 0.535 119.350 118.700 0.193 0.000 2.120 68 N HA -0.200 4.539 4.740 -0.002 0.000 0.188 68 N C 1.839 177.409 175.510 0.099 0.000 1.024 68 N CA 1.725 54.875 53.050 0.167 0.000 0.852 68 N CB -0.359 38.218 38.487 0.151 0.000 1.003 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N -0.190 119.675 119.800 0.108 0.000 2.084 69 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 69 Q C 1.213 177.265 176.000 0.086 0.000 0.978 69 Q CA 1.371 57.225 55.803 0.085 0.000 0.844 69 Q CB -0.068 28.719 28.738 0.082 0.000 0.898 69 Q HN 0.407 nan 8.270 nan 0.000 0.426 70 D N -0.010 120.480 120.400 0.151 0.000 2.117 70 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 70 D C 2.019 178.405 176.300 0.144 0.000 0.982 70 D CA 0.843 54.944 54.000 0.167 0.000 0.828 70 D CB -0.172 40.831 40.800 0.339 0.000 0.967 70 D HN 0.032 nan 8.370 nan 0.000 0.464 71 V N 1.204 121.138 119.914 0.033 0.000 2.295 71 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 71 V C 2.180 178.215 176.094 -0.098 0.000 1.049 71 V CA 1.793 63.994 62.300 -0.166 0.000 1.024 71 V CB -0.447 30.913 31.823 -0.773 0.000 0.648 71 V HN 0.090 nan 8.190 nan 0.000 0.447 72 D N 0.342 120.713 120.400 -0.049 0.000 2.106 72 D HA -0.192 4.446 4.640 -0.002 0.000 0.191 72 D C 2.176 178.464 176.300 -0.019 0.000 0.997 72 D CA 1.892 55.886 54.000 -0.010 0.000 0.834 72 D CB -0.261 40.555 40.800 0.027 0.000 0.956 72 D HN 0.363 nan 8.370 nan 0.000 0.448 73 A N 0.548 123.363 122.820 -0.008 0.000 1.908 73 A HA -0.077 4.241 4.320 -0.002 0.000 0.218 73 A C 2.389 179.947 177.584 -0.043 0.000 1.181 73 A CA 2.781 54.805 52.037 -0.022 0.000 0.627 73 A CB -1.045 17.946 19.000 -0.015 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.445 74 A N -0.606 122.194 122.820 -0.032 0.000 1.877 74 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 74 A C 2.252 179.781 177.584 -0.091 0.000 1.186 74 A CA 1.841 53.854 52.037 -0.039 0.000 0.620 74 A CB -1.019 18.007 19.000 0.043 0.000 0.822 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 V N 0.172 120.023 119.914 -0.105 0.000 2.255 75 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 75 V C 2.632 178.614 176.094 -0.187 0.000 1.051 75 V CA 2.307 64.496 62.300 -0.184 0.000 1.018 75 V CB -0.902 30.852 31.823 -0.116 0.000 0.641 75 V HN 0.513 nan 8.190 nan 0.000 0.445 76 R N 0.150 120.586 120.500 -0.107 0.000 2.096 76 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 76 R C 2.476 178.722 176.300 -0.090 0.000 1.127 76 R CA 1.432 57.482 56.100 -0.083 0.000 0.968 76 R CB -0.851 29.422 30.300 -0.046 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 1.369 110.114 108.800 -0.090 0.000 2.421 77 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 77 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 77 G C 1.462 176.300 174.900 -0.103 0.000 1.171 77 G CA 0.580 45.630 45.100 -0.083 0.000 0.775 77 G HN 0.161 nan 8.290 nan 0.000 0.543 78 I N 0.550 121.025 120.570 -0.158 0.000 2.151 78 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 78 I C 2.653 178.664 176.117 -0.176 0.000 1.080 78 I CA 0.978 62.157 61.300 -0.202 0.000 1.339 78 I CB -0.180 37.582 38.000 -0.396 0.000 1.039 78 I HN 0.131 nan 8.210 nan 0.000 0.409 79 L N -0.245 120.862 121.223 -0.194 0.000 2.275 79 L HA -0.133 4.206 4.340 -0.002 0.000 0.215 79 L C 2.397 179.234 176.870 -0.055 0.000 1.119 79 L CA 1.022 55.795 54.840 -0.111 0.000 0.790 79 L CB -0.499 41.502 42.059 -0.095 0.000 0.919 79 L HN 0.166 nan 8.230 nan 0.000 0.443 80 R N -0.510 119.955 120.500 -0.058 0.000 2.276 80 R HA 0.046 4.385 4.340 -0.002 0.000 0.196 80 R C 0.747 177.030 176.300 -0.028 0.000 0.961 80 R CA -0.113 55.966 56.100 -0.035 0.000 1.024 80 R CB 0.037 30.316 30.300 -0.035 0.000 0.940 80 R HN 0.206 nan 8.270 nan 0.000 0.480 81 N N 0.568 119.247 118.700 -0.035 0.000 2.422 81 N HA 0.068 4.807 4.740 -0.002 0.000 0.264 81 N C 0.381 175.886 175.510 -0.008 0.000 1.063 81 N CA 0.054 53.090 53.050 -0.022 0.000 0.959 81 N CB 1.663 40.134 38.487 -0.028 0.000 1.087 81 N HN 0.062 nan 8.380 nan 0.000 0.483 82 A N 4.653 127.472 122.820 -0.002 0.000 2.019 82 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 82 A C 1.946 179.536 177.584 0.011 0.000 1.164 82 A CA 1.276 53.316 52.037 0.005 0.000 0.644 82 A CB -0.007 18.995 19.000 0.003 0.000 0.805 82 A HN 0.754 nan 8.150 nan 0.000 0.449 83 K N -0.703 119.704 120.400 0.011 0.000 2.137 83 K HA 0.194 4.513 4.320 -0.002 0.000 0.202 83 K C 1.703 178.319 176.600 0.027 0.000 1.052 83 K CA 0.760 57.058 56.287 0.018 0.000 0.961 83 K CB -0.141 32.369 32.500 0.017 0.000 0.741 83 K HN 0.436 nan 8.250 nan 0.000 0.452 84 L N 0.911 122.147 121.223 0.023 0.000 2.162 84 L HA -0.045 4.293 4.340 -0.002 0.000 0.205 84 L C 2.546 179.460 176.870 0.073 0.000 1.086 84 L CA 0.805 55.668 54.840 0.038 0.000 0.778 84 L CB -0.340 41.722 42.059 0.006 0.000 0.928 84 L HN 0.123 nan 8.230 nan 0.000 0.446 85 K N 0.816 121.245 120.400 0.049 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.002 0.000 0.212 85 K C -0.472 176.203 176.600 0.125 0.000 1.050 85 K CA 1.816 58.151 56.287 0.079 0.000 0.929 85 K CB -0.857 31.666 32.500 0.039 0.000 0.714 85 K HN 0.184 nan 8.250 nan 0.000 0.443 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.576 178.927 177.300 0.084 0.000 1.149 86 P CA 1.041 64.185 63.100 0.073 0.000 0.817 86 P CB -0.014 31.712 31.700 0.044 0.000 0.785 87 V N -0.735 119.235 119.914 0.094 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 87 V C 2.626 178.805 176.094 0.142 0.000 1.045 87 V CA 1.689 64.045 62.300 0.094 0.000 1.024 87 V CB -1.594 30.274 31.823 0.075 0.000 0.651 87 V HN -0.034 nan 8.190 nan 0.000 0.449 88 Y N 1.519 121.852 120.300 0.054 0.000 2.128 88 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 88 Y C 2.389 178.326 175.900 0.062 0.000 1.154 88 Y CA 2.186 60.326 58.100 0.066 0.000 1.149 88 Y CB -0.336 38.152 38.460 0.046 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.797 119.699 120.400 0.159 0.000 2.178 89 D HA -0.164 4.475 4.640 -0.002 0.000 0.201 89 D C 2.411 178.714 176.300 0.005 0.000 0.980 89 D CA 1.569 55.610 54.000 0.069 0.000 0.842 89 D CB -0.455 40.411 40.800 0.110 0.000 0.948 89 D HN 0.495 nan 8.370 nan 0.000 0.472 90 S N -0.481 115.236 115.700 0.028 0.000 2.481 90 S HA -0.031 4.438 4.470 -0.002 0.000 0.231 90 S C 1.049 175.678 174.600 0.047 0.000 0.996 90 S CA 0.031 58.252 58.200 0.035 0.000 0.942 90 S CB -0.236 62.990 63.200 0.044 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 2.956 124.182 121.223 0.006 0.000 2.421 91 L HA 0.356 4.695 4.340 -0.002 0.000 0.263 91 L C 0.607 177.437 176.870 -0.067 0.000 1.122 91 L CA -0.912 53.939 54.840 0.018 0.000 0.804 91 L CB 0.475 42.526 42.059 -0.013 0.000 1.150 91 L HN 0.384 nan 8.230 nan 0.000 0.457 92 D N 1.216 121.584 120.400 -0.053 0.000 2.377 92 D HA 0.072 4.711 4.640 -0.002 0.000 0.245 92 D C 0.760 176.970 176.300 -0.150 0.000 1.196 92 D CA -0.149 53.795 54.000 -0.093 0.000 0.962 92 D CB 1.389 42.129 40.800 -0.099 0.000 1.127 92 D HN 0.572 nan 8.370 nan 0.000 0.471 93 A N 0.747 123.498 122.820 -0.116 0.000 1.933 93 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 93 A C 2.346 179.856 177.584 -0.124 0.000 1.175 93 A CA 1.390 53.372 52.037 -0.091 0.000 0.628 93 A CB -0.798 18.195 19.000 -0.011 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N -0.085 119.691 119.914 -0.230 0.000 2.270 94 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 94 V C 2.587 178.351 176.094 -0.550 0.000 1.043 94 V CA 2.189 64.179 62.300 -0.516 0.000 1.014 94 V CB -0.812 30.573 31.823 -0.731 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.288 119.960 120.500 -0.419 0.000 2.115 95 R HA -0.084 4.255 4.340 -0.002 0.000 0.230 95 R C 2.511 178.676 176.300 -0.225 0.000 1.111 95 R CA 1.089 56.975 56.100 -0.356 0.000 0.976 95 R CB -0.340 29.860 30.300 -0.166 0.000 0.870 95 R HN 0.471 nan 8.270 nan 0.000 0.445 96 R N 0.417 120.798 120.500 -0.199 0.000 2.105 96 R HA -0.129 4.209 4.340 -0.002 0.000 0.239 96 R C 2.314 178.620 176.300 0.009 0.000 1.135 96 R CA 1.508 57.505 56.100 -0.171 0.000 0.967 96 R CB -0.368 29.692 30.300 -0.401 0.000 0.861 96 R HN 0.217 nan 8.270 nan 0.000 0.442 97 A N 1.080 123.858 122.820 -0.070 0.000 1.933 97 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 97 A C 2.358 179.875 177.584 -0.112 0.000 1.175 97 A CA 1.613 53.642 52.037 -0.013 0.000 0.628 97 A CB -0.564 18.526 19.000 0.150 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.080 122.532 122.820 -0.347 0.000 1.902 98 A HA 0.146 4.465 4.320 -0.002 0.000 0.217 98 A C 2.499 179.903 177.584 -0.299 0.000 1.181 98 A CA 2.095 53.793 52.037 -0.565 0.000 0.623 98 A CB -0.989 17.149 19.000 -1.436 0.000 0.818 98 A HN 1.040 nan 8.150 nan 0.000 0.443 99 A N -0.009 122.792 122.820 -0.032 0.000 1.902 99 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 99 A C 2.106 179.774 177.584 0.141 0.000 1.181 99 A CA 1.563 53.771 52.037 0.284 0.000 0.623 99 A CB -0.634 18.622 19.000 0.426 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N 0.001 120.644 120.570 0.121 0.000 2.179 100 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 100 I C 2.511 178.666 176.117 0.064 0.000 1.088 100 I CA 1.390 62.730 61.300 0.067 0.000 1.357 100 I CB -0.518 37.505 38.000 0.039 0.000 1.051 100 I HN 0.406 nan 8.210 nan 0.000 0.409 101 N N 1.318 120.036 118.700 0.031 0.000 2.037 101 N HA -0.239 4.500 4.740 -0.002 0.000 0.196 101 N C 1.963 177.535 175.510 0.102 0.000 1.034 101 N CA 2.003 55.088 53.050 0.059 0.000 0.861 101 N CB -0.180 38.336 38.487 0.049 0.000 1.039 101 N HN 0.278 nan 8.380 nan 0.000 0.427 102 M N 0.050 119.654 119.600 0.007 0.000 2.073 102 M HA -0.177 4.302 4.480 -0.002 0.000 0.258 102 M C 2.280 178.507 176.300 -0.122 0.000 1.070 102 M CA 1.374 56.569 55.300 -0.176 0.000 1.103 102 M CB -0.375 32.022 32.600 -0.338 0.000 1.321 102 M HN -0.015 nan 8.290 nan 0.000 0.405 103 V N -0.154 119.733 119.914 -0.045 0.000 2.343 103 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 103 V C 2.112 178.220 176.094 0.024 0.000 1.051 103 V CA 1.904 64.185 62.300 -0.032 0.000 1.036 103 V CB -0.825 30.980 31.823 -0.029 0.000 0.654 103 V HN 0.352 nan 8.190 nan 0.000 0.451 104 F N 0.615 120.539 119.950 -0.043 0.000 2.091 104 F HA -0.301 4.226 4.527 0.000 0.000 0.299 104 F C 2.611 178.421 175.800 0.017 0.000 1.103 104 F CA 2.556 60.553 58.000 -0.004 0.000 1.228 104 F CB -0.179 38.838 39.000 0.028 0.000 0.984 104 F HN 0.142 nan 8.300 nan 0.000 0.477 105 Q N -0.718 119.238 119.800 0.260 0.000 2.096 105 Q HA -0.105 4.234 4.340 -0.002 0.000 0.197 105 Q C 1.938 177.980 176.000 0.071 0.000 0.964 105 Q CA 1.383 57.310 55.803 0.206 0.000 0.838 105 Q CB 0.055 28.946 28.738 0.256 0.000 0.906 105 Q HN 0.487 nan 8.270 nan 0.000 0.444 106 M N -0.906 118.690 119.600 -0.007 0.000 2.331 106 M HA 0.236 4.715 4.480 -0.002 0.000 0.266 106 M C 0.255 176.536 176.300 -0.031 0.000 1.055 106 M CA 0.492 55.781 55.300 -0.019 0.000 1.048 106 M CB 1.708 34.252 32.600 -0.095 0.000 1.460 106 M HN 0.286 nan 8.290 nan 0.000 0.519 107 G N 1.976 110.740 108.800 -0.060 0.000 2.716 107 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.686 107 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.686 107 G C 0.166 175.034 174.900 -0.053 0.000 1.337 107 G CA 0.007 45.068 45.100 -0.065 0.000 0.829 107 G HN 0.626 nan 8.290 nan 0.000 0.599 108 E N -0.496 119.673 120.200 -0.052 0.000 2.208 108 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 108 E C 2.070 178.659 176.600 -0.019 0.000 0.988 108 E CA 1.745 58.119 56.400 -0.043 0.000 0.828 108 E CB -0.224 29.447 29.700 -0.048 0.000 0.763 108 E HN 0.502 nan 8.360 nan 0.000 0.478 109 T N 0.807 115.354 114.554 -0.012 0.000 2.737 109 T HA -0.071 4.278 4.350 -0.002 0.000 0.265 109 T C 1.902 176.624 174.700 0.037 0.000 1.038 109 T CA 1.338 63.442 62.100 0.008 0.000 1.144 109 T CB -0.757 68.112 68.868 0.002 0.000 0.866 109 T HN 0.479 nan 8.240 nan 0.000 0.434 110 G N 1.416 110.241 108.800 0.041 0.000 2.529 110 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 110 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 110 G C 1.693 176.695 174.900 0.170 0.000 1.177 110 G CA 1.309 46.467 45.100 0.096 0.000 0.773 110 G HN 0.449 nan 8.290 nan 0.000 0.573 111 V N 1.446 121.386 119.914 0.042 0.000 2.358 111 V HA -0.047 4.072 4.120 -0.002 0.000 0.246 111 V C 3.286 179.446 176.094 0.110 0.000 1.047 111 V CA 1.824 64.107 62.300 -0.028 0.000 1.035 111 V CB -0.842 30.883 31.823 -0.164 0.000 0.658 111 V HN 0.491 nan 8.190 nan 0.000 0.452 112 A N 0.612 123.475 122.820 0.073 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 112 A C 2.149 179.791 177.584 0.097 0.000 1.156 112 A CA 1.561 53.639 52.037 0.069 0.000 0.671 112 A CB -0.780 18.240 19.000 0.033 0.000 0.794 112 A HN 0.569 nan 8.150 nan 0.000 0.459 113 G N -2.389 106.492 108.800 0.134 0.000 3.088 113 G HA2 0.238 4.197 3.960 -0.002 0.000 0.212 113 G HA3 0.238 4.197 3.960 -0.002 0.000 0.212 113 G C 0.232 175.166 174.900 0.056 0.000 1.173 113 G CA -0.172 44.976 45.100 0.079 0.000 0.779 113 G HN 0.349 nan 8.290 nan 0.000 0.540 114 F N 1.860 121.796 119.950 -0.022 0.000 2.954 114 F HA 0.206 4.732 4.527 -0.002 0.000 0.300 114 F C 2.034 177.817 175.800 -0.028 0.000 1.206 114 F CA -0.246 57.741 58.000 -0.022 0.000 1.345 114 F CB -0.146 38.827 39.000 -0.044 0.000 1.206 114 F HN -0.031 nan 8.300 nan 0.000 0.537 115 T N -0.877 113.720 114.554 0.072 0.000 2.699 115 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 115 T C 1.993 176.708 174.700 0.025 0.000 1.036 115 T CA 1.703 63.826 62.100 0.039 0.000 1.147 115 T CB -0.069 68.805 68.868 0.009 0.000 0.862 115 T HN 0.324 nan 8.240 nan 0.000 0.446 116 N N 0.827 119.534 118.700 0.012 0.000 2.171 116 N HA 0.025 4.763 4.740 -0.002 0.000 0.184 116 N C 2.230 177.748 175.510 0.014 0.000 1.021 116 N CA 0.829 53.880 53.050 0.001 0.000 0.854 116 N CB -0.488 37.990 38.487 -0.015 0.000 0.994 116 N HN 0.260 nan 8.380 nan 0.000 0.426 117 S N 1.478 117.214 115.700 0.059 0.000 2.356 117 S HA 0.033 4.502 4.470 -0.002 0.000 0.223 117 S C 2.155 176.750 174.600 -0.008 0.000 1.032 117 S CA 0.606 58.843 58.200 0.061 0.000 1.005 117 S CB -0.279 63.038 63.200 0.194 0.000 0.867 117 S HN 0.222 nan 8.310 nan 0.000 0.449 118 L N 1.004 122.237 121.223 0.016 0.000 2.013 118 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 118 L C 2.753 179.606 176.870 -0.028 0.000 1.073 118 L CA 1.550 56.381 54.840 -0.016 0.000 0.753 118 L CB -0.496 41.575 42.059 0.019 0.000 0.890 118 L HN 0.279 nan 8.230 nan 0.000 0.432 119 R N 0.159 120.646 120.500 -0.022 0.000 2.083 119 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 119 R C 2.372 178.629 176.300 -0.071 0.000 1.137 119 R CA 1.712 57.789 56.100 -0.038 0.000 0.951 119 R CB -0.182 30.100 30.300 -0.031 0.000 0.851 119 R HN 0.273 nan 8.270 nan 0.000 0.434 120 M N 0.368 119.924 119.600 -0.074 0.000 2.159 120 M HA -0.187 4.292 4.480 -0.002 0.000 0.263 120 M C 2.230 178.423 176.300 -0.178 0.000 1.063 120 M CA 1.511 56.743 55.300 -0.113 0.000 1.110 120 M CB -0.167 32.389 32.600 -0.073 0.000 1.374 120 M HN 0.224 nan 8.290 nan 0.000 0.411 121 L N -0.425 120.724 121.223 -0.123 0.000 2.046 121 L HA -0.240 4.098 4.340 -0.002 0.000 0.208 121 L C 2.614 179.409 176.870 -0.125 0.000 1.077 121 L CA 1.459 56.250 54.840 -0.080 0.000 0.747 121 L CB -0.585 41.437 42.059 -0.062 0.000 0.896 121 L HN 0.377 nan 8.230 nan 0.000 0.432 122 Q N -0.047 119.699 119.800 -0.092 0.000 2.167 122 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 122 Q C 2.038 177.950 176.000 -0.147 0.000 0.970 122 Q CA 1.316 57.075 55.803 -0.074 0.000 0.855 122 Q CB 0.108 28.824 28.738 -0.035 0.000 0.911 122 Q HN 0.504 nan 8.270 nan 0.000 0.438 123 Q N 0.097 119.778 119.800 -0.198 0.000 2.472 123 Q HA -0.010 4.328 4.340 -0.002 0.000 0.208 123 Q C -0.363 175.400 176.000 -0.396 0.000 0.958 123 Q CA 0.468 56.135 55.803 -0.228 0.000 0.932 123 Q CB 0.312 28.940 28.738 -0.183 0.000 1.007 123 Q HN 0.221 nan 8.270 nan 0.000 0.508 124 K N 0.231 120.221 120.400 -0.683 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.002 0.000 0.269 124 K C -0.704 175.096 176.600 -1.333 0.000 1.098 124 K CA 0.468 55.867 56.287 -1.479 0.000 0.785 124 K CB -1.321 30.646 32.500 -0.889 0.000 1.242 124 K HN 0.193 nan 8.250 nan 0.000 0.491 125 R N 0.291 120.327 120.500 -0.773 0.000 3.235 125 R HA 0.106 4.444 4.340 -0.002 0.000 0.232 125 R C 0.684 176.842 176.300 -0.238 0.000 1.475 125 R CA -0.199 55.650 56.100 -0.419 0.000 1.405 125 R CB -0.256 29.909 30.300 -0.226 0.000 1.266 125 R HN 0.292 nan 8.270 nan 0.000 0.650 126 W N 0.404 121.708 121.300 0.007 0.000 2.358 126 W HA -0.138 4.523 4.660 0.001 0.000 0.303 126 W C 1.174 177.709 176.519 0.027 0.000 1.208 126 W CA 0.380 57.739 57.345 0.022 0.000 1.274 126 W CB 0.090 29.570 29.460 0.034 0.000 1.138 126 W HN 0.398 nan 8.180 nan 0.000 0.515 127 D N 0.255 120.794 120.400 0.231 0.000 2.117 127 D HA -0.152 4.486 4.640 -0.002 0.000 0.198 127 D C 1.800 178.152 176.300 0.088 0.000 0.982 127 D CA 1.436 55.519 54.000 0.138 0.000 0.828 127 D CB -0.402 40.455 40.800 0.096 0.000 0.967 127 D HN 0.258 nan 8.370 nan 0.000 0.464 128 E N 0.449 120.679 120.200 0.051 0.000 2.072 128 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 128 E C 2.129 178.748 176.600 0.033 0.000 0.985 128 E CA 0.920 57.333 56.400 0.020 0.000 0.801 128 E CB -0.091 29.599 29.700 -0.016 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.452 129 A N 1.786 124.634 122.820 0.047 0.000 1.892 129 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 129 A C 2.448 180.090 177.584 0.098 0.000 1.188 129 A CA 2.041 54.113 52.037 0.058 0.000 0.631 129 A CB -0.885 18.161 19.000 0.077 0.000 0.822 129 A HN 0.309 nan 8.150 nan 0.000 0.447 130 A N -0.766 122.137 122.820 0.138 0.000 1.883 130 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 130 A C 2.261 179.893 177.584 0.081 0.000 1.186 130 A CA 1.967 54.092 52.037 0.146 0.000 0.624 130 A CB -1.031 18.060 19.000 0.150 0.000 0.822 130 A HN 0.453 nan 8.150 nan 0.000 0.444 131 V N 1.032 120.973 119.914 0.045 0.000 2.343 131 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 131 V C 2.492 178.583 176.094 -0.005 0.000 1.051 131 V CA 2.135 64.432 62.300 -0.004 0.000 1.036 131 V CB -0.921 30.900 31.823 -0.004 0.000 0.654 131 V HN 0.741 nan 8.190 nan 0.000 0.451 132 N N 0.144 118.863 118.700 0.033 0.000 2.142 132 N HA -0.118 4.620 4.740 -0.002 0.000 0.186 132 N C 1.899 177.481 175.510 0.120 0.000 1.023 132 N CA 1.297 54.375 53.050 0.047 0.000 0.852 132 N CB -0.045 38.469 38.487 0.046 0.000 0.998 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.804 122.148 121.223 0.202 0.000 2.127 133 L HA -0.120 4.218 4.340 -0.002 0.000 0.211 133 L C 2.417 179.523 176.870 0.394 0.000 1.089 133 L CA 1.221 56.317 54.840 0.426 0.000 0.757 133 L CB -0.320 42.010 42.059 0.452 0.000 0.899 133 L HN 0.175 nan 8.230 nan 0.000 0.434 134 A N -0.653 122.197 122.820 0.051 0.000 2.167 134 A HA -0.063 4.255 4.320 -0.002 0.000 0.214 134 A C 1.251 178.692 177.584 -0.238 0.000 1.151 134 A CA 0.503 52.321 52.037 -0.364 0.000 0.735 134 A CB -0.215 18.261 19.000 -0.873 0.000 0.802 134 A HN 0.248 nan 8.150 nan 0.000 0.467 135 K N 1.898 122.270 120.400 -0.047 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 135 K C -0.618 176.007 176.600 0.042 0.000 1.249 135 K CA 0.214 56.490 56.287 -0.018 0.000 1.193 135 K CB -0.188 32.294 32.500 -0.031 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.175 114.606 115.700 0.136 0.000 2.547 136 S HA 0.274 4.743 4.470 -0.002 0.000 0.270 136 S C 0.509 175.261 174.600 0.254 0.000 1.150 136 S CA -1.173 57.149 58.200 0.203 0.000 0.850 136 S CB 2.013 65.491 63.200 0.465 0.000 1.118 136 S HN 0.471 nan 8.310 nan 0.000 0.461 137 R N 0.001 120.632 120.500 0.219 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 137 R C 1.868 178.350 176.300 0.303 0.000 1.136 137 R CA 2.194 58.422 56.100 0.212 0.000 0.959 137 R CB -0.493 29.908 30.300 0.169 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.709 122.147 121.300 0.229 0.000 2.302 138 W HA -0.335 4.324 4.660 -0.002 0.000 0.320 138 W C 1.911 178.559 176.519 0.216 0.000 1.241 138 W CA 2.072 59.563 57.345 0.244 0.000 1.264 138 W CB -1.124 28.548 29.460 0.354 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.495 121.750 120.300 -0.075 0.000 2.145 139 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 139 Y C 2.263 178.066 175.900 -0.161 0.000 1.145 139 Y CA 2.779 60.683 58.100 -0.326 0.000 1.148 139 Y CB -0.998 37.361 38.460 -0.168 0.000 0.981 139 Y HN 0.022 nan 8.280 nan 0.000 0.507 140 N N -0.494 118.258 118.700 0.087 0.000 2.166 140 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 140 N C 1.631 177.101 175.510 -0.066 0.000 1.019 140 N CA 1.496 54.555 53.050 0.015 0.000 0.856 140 N CB -0.095 38.452 38.487 0.099 0.000 0.993 140 N HN 0.381 nan 8.380 nan 0.000 0.426 141 Q N -0.613 119.171 119.800 -0.026 0.000 2.212 141 Q HA 0.057 4.395 4.340 -0.002 0.000 0.199 141 Q C 0.468 176.427 176.000 -0.069 0.000 0.950 141 Q CA 1.037 56.828 55.803 -0.020 0.000 0.863 141 Q CB 0.059 28.826 28.738 0.047 0.000 0.944 141 Q HN 0.452 nan 8.270 nan 0.000 0.465 142 T N -2.060 112.410 114.554 -0.140 0.000 3.504 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.286 142 T C -2.343 172.131 174.700 -0.378 0.000 1.530 142 T CA -1.535 60.459 62.100 -0.177 0.000 1.652 142 T CB 1.305 70.146 68.868 -0.044 0.000 0.895 142 T HN -0.121 nan 8.240 nan 0.000 0.674 143 P HA -0.058 nan 4.420 nan 0.000 0.216 143 P C 1.161 178.163 177.300 -0.497 0.000 1.153 143 P CA 1.045 63.690 63.100 -0.758 0.000 0.848 143 P CB 0.219 31.505 31.700 -0.689 0.000 0.787 144 N N -0.288 118.236 118.700 -0.292 0.000 2.106 144 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 144 N C 1.980 177.394 175.510 -0.160 0.000 1.029 144 N CA 0.876 53.811 53.050 -0.191 0.000 0.848 144 N CB -0.855 37.553 38.487 -0.132 0.000 1.007 144 N HN 0.074 nan 8.380 nan 0.000 0.423 145 R N 0.856 121.279 120.500 -0.128 0.000 2.073 145 R HA -0.009 4.329 4.340 -0.002 0.000 0.234 145 R C 1.880 178.150 176.300 -0.050 0.000 1.134 145 R CA 1.376 57.457 56.100 -0.032 0.000 0.952 145 R CB -0.370 29.967 30.300 0.061 0.000 0.850 145 R HN 0.205 nan 8.270 nan 0.000 0.433 146 A N 1.385 124.022 122.820 -0.305 0.000 1.908 146 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 146 A C 2.095 179.554 177.584 -0.209 0.000 1.181 146 A CA 1.740 53.400 52.037 -0.628 0.000 0.627 146 A CB -0.369 17.831 19.000 -1.332 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.445 147 K N -0.714 119.604 120.400 -0.136 0.000 2.063 147 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 147 K C 2.350 178.953 176.600 0.004 0.000 1.048 147 K CA 1.540 57.831 56.287 0.007 0.000 0.928 147 K CB -0.198 32.290 32.500 -0.020 0.000 0.713 147 K HN 0.412 nan 8.250 nan 0.000 0.442 148 R N 0.345 120.810 120.500 -0.057 0.000 2.073 148 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 148 R C 2.316 178.668 176.300 0.086 0.000 1.134 148 R CA 1.389 57.417 56.100 -0.120 0.000 0.952 148 R CB -0.462 29.604 30.300 -0.390 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.328 121.369 119.914 0.212 0.000 2.358 149 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 149 V C 2.249 178.499 176.094 0.260 0.000 1.047 149 V CA 1.609 64.081 62.300 0.286 0.000 1.035 149 V CB -0.356 31.766 31.823 0.499 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.010 120.765 120.570 0.342 0.000 2.226 150 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 150 I C 2.523 178.775 176.117 0.225 0.000 1.100 150 I CA 1.767 63.289 61.300 0.370 0.000 1.374 150 I CB -0.622 37.552 38.000 0.290 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.064 114.691 114.554 0.121 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 151 T C 1.885 176.585 174.700 -0.000 0.000 1.044 151 T CA 1.986 64.119 62.100 0.055 0.000 1.139 151 T CB -0.330 68.550 68.868 0.020 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 T N 1.688 116.224 114.554 -0.029 0.000 2.737 152 T HA -0.027 4.322 4.350 -0.002 0.000 0.265 152 T C 1.578 176.111 174.700 -0.277 0.000 1.038 152 T CA 0.964 62.941 62.100 -0.206 0.000 1.144 152 T CB -0.505 68.211 68.868 -0.253 0.000 0.866 152 T HN 0.252 nan 8.240 nan 0.000 0.434 153 F N 1.403 121.293 119.950 -0.100 0.000 2.171 153 F HA 0.035 4.561 4.527 -0.000 0.000 0.300 153 F C 2.584 178.268 175.800 -0.193 0.000 1.090 153 F CA 0.708 58.634 58.000 -0.124 0.000 1.293 153 F CB -0.451 38.587 39.000 0.063 0.000 1.013 153 F HN 0.000 nan 8.300 nan 0.000 0.486 154 R N -0.095 120.474 120.500 0.115 0.000 2.092 154 R HA -0.127 4.212 4.340 -0.002 0.000 0.231 154 R C 2.031 178.253 176.300 -0.131 0.000 1.119 154 R CA 1.992 58.139 56.100 0.078 0.000 0.970 154 R CB -0.288 30.081 30.300 0.115 0.000 0.864 154 R HN 0.424 nan 8.270 nan 0.000 0.440 155 T N -4.761 109.676 114.554 -0.195 0.000 3.000 155 T HA 0.205 4.554 4.350 -0.002 0.000 0.248 155 T C 1.268 175.765 174.700 -0.339 0.000 1.034 155 T CA 0.489 62.459 62.100 -0.217 0.000 1.060 155 T CB 0.617 69.412 68.868 -0.123 0.000 0.983 155 T HN 0.342 nan 8.240 nan 0.000 0.482 156 G N 2.083 110.623 108.800 -0.432 0.000 2.198 156 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 156 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 156 G C 0.203 174.862 174.900 -0.402 0.000 1.025 156 G CA 0.756 45.573 45.100 -0.472 0.000 0.769 156 G HN 1.248 nan 8.290 nan 0.000 0.507 157 T N -4.486 109.857 114.554 -0.352 0.000 2.926 157 T HA 0.589 4.938 4.350 -0.002 0.000 0.289 157 T C 0.373 174.891 174.700 -0.303 0.000 1.054 157 T CA -0.651 61.287 62.100 -0.269 0.000 1.015 157 T CB 1.442 70.253 68.868 -0.095 0.000 1.167 157 T HN 0.303 nan 8.240 nan 0.000 0.526 158 W N 0.353 121.656 121.300 0.005 0.000 3.305 158 W HA 0.263 4.920 4.660 -0.005 0.000 0.392 158 W C 0.781 177.358 176.519 0.097 0.000 1.121 158 W CA -0.601 56.784 57.345 0.067 0.000 1.909 158 W CB 0.052 29.534 29.460 0.037 0.000 1.065 158 W HN 0.742 nan 8.180 nan 0.000 0.714 159 D N 0.836 121.356 120.400 0.201 0.000 2.149 159 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 159 D C 2.248 178.607 176.300 0.098 0.000 0.990 159 D CA 1.652 55.728 54.000 0.126 0.000 0.839 159 D CB -0.470 40.363 40.800 0.055 0.000 0.948 159 D HN 0.174 nan 8.370 nan 0.000 0.460 160 A N -0.723 122.143 122.820 0.077 0.000 2.172 160 A HA -0.131 4.187 4.320 -0.002 0.000 0.216 160 A C 1.182 178.616 177.584 -0.250 0.000 1.154 160 A CA 0.816 52.797 52.037 -0.094 0.000 0.701 160 A CB -0.528 18.373 19.000 -0.166 0.000 0.789 160 A HN 0.299 nan 8.150 nan 0.000 0.465 161 Y N -1.573 118.801 120.300 0.124 0.000 2.481 161 Y HA 0.418 4.966 4.550 -0.003 0.000 0.247 161 Y C 0.547 176.476 175.900 0.048 0.000 1.151 161 Y CA 0.274 58.431 58.100 0.094 0.000 1.238 161 Y CB 0.546 39.087 38.460 0.136 0.000 1.179 161 Y HN 0.182 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.084 0.000 0.838 162 K CB 0.000 32.530 32.500 0.050 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543