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 1gmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.059 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 V N 1.418 121.372 119.914 0.066 0.000 2.509 2 V HA 0.262 4.382 4.120 0.000 0.000 0.284 2 V C 1.189 177.365 176.094 0.136 0.000 1.047 2 V CA -0.074 62.306 62.300 0.133 0.000 0.952 2 V CB 1.667 33.595 31.823 0.175 0.000 0.988 2 V HN 0.668 nan 8.190 nan 0.000 0.469 3 S N 2.716 118.511 115.700 0.158 0.000 2.402 3 S HA 0.209 4.679 4.470 0.000 0.000 0.229 3 S C 0.758 175.421 174.600 0.104 0.000 1.021 3 S CA 1.063 59.333 58.200 0.116 0.000 0.974 3 S CB 0.031 63.294 63.200 0.106 0.000 0.800 3 S HN 1.219 nan 8.310 nan 0.000 0.484 4 G N -0.557 108.316 108.800 0.121 0.000 2.333 4 G HA2 0.354 4.314 3.960 0.000 0.000 0.288 4 G HA3 0.354 4.314 3.960 0.000 0.000 0.288 4 G C -1.515 173.449 174.900 0.107 0.000 1.286 4 G CA -0.778 44.380 45.100 0.096 0.000 0.865 4 G HN 0.026 nan 8.290 nan 0.000 0.506 5 T N -0.004 114.595 114.554 0.076 0.000 2.823 5 T HA 0.677 5.027 4.350 0.000 0.000 0.279 5 T C -0.420 174.307 174.700 0.046 0.000 0.998 5 T CA -0.373 61.764 62.100 0.062 0.000 0.994 5 T CB 1.710 70.602 68.868 0.040 0.000 0.960 5 T HN 0.760 nan 8.240 nan 0.000 0.448 6 V N 1.679 121.617 119.914 0.039 0.000 2.735 6 V HA 0.353 4.473 4.120 0.000 0.000 0.310 6 V C 0.198 176.288 176.094 -0.007 0.000 1.061 6 V CA -1.053 61.256 62.300 0.015 0.000 0.913 6 V CB 1.921 33.752 31.823 0.013 0.000 1.005 6 V HN 1.047 nan 8.190 nan 0.000 0.428 7 c N 3.505 122.095 118.600 -0.017 0.000 2.662 7 c HA 0.143 4.713 4.570 0.000 0.000 0.420 7 c C 1.930 175.993 174.090 -0.045 0.000 1.314 7 c CA -0.104 56.210 56.329 -0.025 0.000 1.963 7 c CB 0.236 42.732 42.510 -0.023 0.000 2.686 7 c HN 0.942 nan 8.230 nan 0.000 0.609 8 L N 3.944 125.141 121.223 -0.043 0.000 2.079 8 L HA -0.117 4.223 4.340 0.000 0.000 0.210 8 L C 2.578 179.409 176.870 -0.066 0.000 1.081 8 L CA 2.581 57.386 54.840 -0.059 0.000 0.752 8 L CB -0.686 41.349 42.059 -0.041 0.000 0.896 8 L HN 0.872 nan 8.230 nan 0.000 0.433 9 S N -0.983 114.688 115.700 -0.049 0.000 2.447 9 S HA -0.033 4.437 4.470 0.000 0.000 0.233 9 S C 1.874 176.442 174.600 -0.053 0.000 1.006 9 S CA 0.644 58.818 58.200 -0.044 0.000 0.957 9 S CB -0.721 62.461 63.200 -0.031 0.000 0.773 9 S HN 0.489 nan 8.310 nan 0.000 0.507 10 A N 0.535 123.318 122.820 -0.061 0.000 2.218 10 A HA 0.522 4.842 4.320 0.000 0.000 0.209 10 A C 0.837 178.359 177.584 -0.105 0.000 1.168 10 A CA -0.194 51.804 52.037 -0.065 0.000 0.804 10 A CB -0.207 18.764 19.000 -0.048 0.000 0.834 10 A HN 0.522 nan 8.150 nan 0.000 0.482 11 L N 0.042 121.172 121.223 -0.155 0.000 2.400 11 L HA 0.362 4.702 4.340 0.000 0.000 0.264 11 L C -2.247 174.509 176.870 -0.189 0.000 1.061 11 L CA -2.431 52.246 54.840 -0.271 0.000 0.799 11 L CB 0.557 42.367 42.059 -0.417 0.000 1.240 11 L HN -0.027 nan 8.230 nan 0.000 0.461 12 P HA 0.026 nan 4.420 nan 0.000 0.267 12 P C -2.064 175.197 177.300 -0.066 0.000 1.200 12 P CA -0.943 62.105 63.100 -0.086 0.000 0.772 12 P CB -0.075 31.603 31.700 -0.036 0.000 0.855 13 P HA -0.180 nan 4.420 nan 0.000 0.219 13 P C 0.870 178.173 177.300 0.004 0.000 1.146 13 P CA 1.486 64.576 63.100 -0.017 0.000 0.808 13 P CB 0.138 31.834 31.700 -0.007 0.000 0.779 14 E N 0.232 120.446 120.200 0.024 0.000 2.265 14 E HA -0.090 4.260 4.350 0.000 0.000 0.196 14 E C 2.213 178.856 176.600 0.072 0.000 0.996 14 E CA 1.297 57.732 56.400 0.058 0.000 0.832 14 E CB -1.039 28.711 29.700 0.084 0.000 0.756 14 E HN 0.249 nan 8.360 nan 0.000 0.491 15 A N 0.163 123.009 122.820 0.044 0.000 1.930 15 A HA -0.176 4.144 4.320 0.000 0.000 0.217 15 A C 2.312 179.919 177.584 0.037 0.000 1.175 15 A CA 1.839 53.910 52.037 0.057 0.000 0.627 15 A CB -0.837 18.125 19.000 -0.065 0.000 0.815 15 A HN 0.242 nan 8.150 nan 0.000 0.443 16 T N 0.370 114.928 114.554 0.006 0.000 2.708 16 T HA -0.131 4.219 4.350 0.000 0.000 0.266 16 T C 1.526 176.236 174.700 0.018 0.000 1.037 16 T CA 1.572 63.673 62.100 0.002 0.000 1.146 16 T CB -0.432 68.429 68.868 -0.011 0.000 0.865 16 T HN 0.481 nan 8.240 nan 0.000 0.435 17 D N 0.935 121.354 120.400 0.032 0.000 2.104 17 D HA -0.082 4.558 4.640 0.000 0.000 0.194 17 D C 2.328 178.665 176.300 0.063 0.000 0.994 17 D CA 1.332 55.357 54.000 0.041 0.000 0.830 17 D CB -0.691 40.141 40.800 0.054 0.000 0.959 17 D HN 0.335 nan 8.370 nan 0.000 0.452 18 T N 1.361 115.972 114.554 0.095 0.000 2.708 18 T HA -0.085 4.265 4.350 0.000 0.000 0.266 18 T C 2.265 177.006 174.700 0.067 0.000 1.037 18 T CA 0.581 62.760 62.100 0.132 0.000 1.146 18 T CB -0.365 68.604 68.868 0.167 0.000 0.865 18 T HN 0.120 nan 8.240 nan 0.000 0.435 19 L N 1.112 122.354 121.223 0.032 0.000 2.079 19 L HA -0.139 4.201 4.340 0.000 0.000 0.210 19 L C 2.569 179.428 176.870 -0.018 0.000 1.081 19 L CA 0.985 55.818 54.840 -0.012 0.000 0.752 19 L CB -0.625 41.429 42.059 -0.009 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.433 20 N N 0.092 118.788 118.700 -0.006 0.000 2.166 20 N HA -0.137 4.603 4.740 0.000 0.000 0.186 20 N C 1.927 177.415 175.510 -0.037 0.000 1.019 20 N CA 1.182 54.219 53.050 -0.022 0.000 0.856 20 N CB -0.286 38.190 38.487 -0.018 0.000 0.993 20 N HN 0.296 nan 8.380 nan 0.000 0.426 21 L N 0.454 121.665 121.223 -0.021 0.000 2.056 21 L HA -0.054 4.286 4.340 0.000 0.000 0.207 21 L C 2.109 178.952 176.870 -0.044 0.000 1.078 21 L CA 0.795 55.582 54.840 -0.089 0.000 0.749 21 L CB -0.341 41.698 42.059 -0.033 0.000 0.901 21 L HN 0.101 nan 8.230 nan 0.000 0.433 22 I N 0.006 120.608 120.570 0.054 0.000 2.286 22 I HA -0.266 3.904 4.170 0.000 0.000 0.248 22 I C 2.776 178.877 176.117 -0.027 0.000 1.115 22 I CA 1.095 62.389 61.300 -0.010 0.000 1.392 22 I CB -0.404 37.426 38.000 -0.282 0.000 1.065 22 I HN 0.193 nan 8.210 nan 0.000 0.418 23 A N 0.424 123.216 122.820 -0.046 0.000 1.972 23 A HA -0.190 4.130 4.320 0.000 0.000 0.219 23 A C 2.300 179.859 177.584 -0.042 0.000 1.169 23 A CA 2.048 54.060 52.037 -0.042 0.000 0.635 23 A CB -0.573 18.402 19.000 -0.040 0.000 0.810 23 A HN 0.523 nan 8.150 nan 0.000 0.446 24 S N -1.944 113.717 115.700 -0.064 0.000 2.577 24 S HA 0.162 4.632 4.470 0.000 0.000 0.219 24 S C 0.159 174.704 174.600 -0.091 0.000 0.962 24 S CA 0.492 58.645 58.200 -0.078 0.000 0.921 24 S CB -0.108 63.033 63.200 -0.098 0.000 0.789 24 S HN 0.469 nan 8.310 nan 0.000 0.497 25 D N 1.485 121.850 120.400 -0.059 0.000 2.746 25 D HA -0.114 4.526 4.640 0.000 0.000 0.236 25 D C 0.744 176.920 176.300 -0.207 0.000 1.129 25 D CA 1.343 55.343 54.000 -0.000 0.000 0.691 25 D CB -1.465 39.351 40.800 0.027 0.000 1.077 25 D HN 1.017 nan 8.370 nan 0.000 0.432 26 G N -0.216 108.180 108.800 -0.673 0.000 2.615 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 26 G C -2.521 172.078 174.900 -0.502 0.000 1.339 26 G CA -0.253 44.145 45.100 -1.169 0.000 0.884 26 G HN 0.228 nan 8.290 nan 0.000 0.559 27 P HA 0.582 nan 4.420 nan 0.000 0.274 27 P C -0.799 176.203 177.300 -0.498 0.000 1.237 27 P CA -0.034 62.850 63.100 -0.360 0.000 0.793 27 P CB 0.427 32.044 31.700 -0.138 0.000 0.977 28 F N 1.107 121.098 119.950 0.069 0.000 2.458 28 F HA 0.338 4.865 4.527 0.000 0.000 0.330 28 F C -0.586 175.249 175.800 0.058 0.000 1.082 28 F CA -1.953 56.108 58.000 0.101 0.000 0.995 28 F CB 0.383 39.487 39.000 0.173 0.000 1.170 28 F HN 0.259 nan 8.300 nan 0.000 0.478 29 P HA -0.098 nan 4.420 nan 0.000 0.221 29 P C -0.627 176.583 177.300 -0.150 0.000 1.150 29 P CA 1.387 64.479 63.100 -0.013 0.000 0.800 29 P CB 0.207 31.866 31.700 -0.069 0.000 0.787 30 Y N -0.241 120.160 120.300 0.169 0.000 2.468 30 Y HA 0.212 4.762 4.550 0.000 0.000 0.342 30 Y C 2.004 177.966 175.900 0.103 0.000 1.021 30 Y CA -0.483 57.684 58.100 0.112 0.000 1.079 30 Y CB 1.621 40.133 38.460 0.086 0.000 1.226 30 Y HN -0.205 nan 8.280 nan 0.000 0.460 31 S N 0.037 115.887 115.700 0.250 0.000 2.423 31 S HA -0.184 4.286 4.470 0.000 0.000 0.231 31 S C 1.147 175.812 174.600 0.110 0.000 1.014 31 S CA 1.164 59.457 58.200 0.155 0.000 0.965 31 S CB -0.171 63.101 63.200 0.121 0.000 0.785 31 S HN 0.781 nan 8.310 nan 0.000 0.495 32 Q N 1.611 121.478 119.800 0.112 0.000 2.436 32 Q HA 0.186 4.526 4.340 0.000 0.000 0.209 32 Q C -0.371 175.587 176.000 -0.070 0.000 0.965 32 Q CA 0.490 56.309 55.803 0.026 0.000 0.910 32 Q CB -0.309 28.436 28.738 0.012 0.000 0.980 32 Q HN 0.532 nan 8.270 nan 0.000 0.491 33 D N 0.154 120.513 120.400 -0.069 0.000 2.434 33 D HA 0.256 4.896 4.640 0.000 0.000 0.252 33 D C 1.030 176.984 176.300 -0.577 0.000 1.185 33 D CA 1.170 54.967 54.000 -0.338 0.000 0.886 33 D CB 0.718 41.368 40.800 -0.250 0.000 1.148 33 D HN 0.350 nan 8.370 nan 0.000 0.483 34 G N 1.025 109.215 108.800 -1.018 0.000 2.176 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 34 G C 0.485 175.214 174.900 -0.284 0.000 0.986 34 G CA 0.156 44.770 45.100 -0.810 0.000 0.643 34 G HN 0.680 nan 8.290 nan 0.000 0.522 35 V N -0.967 118.824 119.914 -0.205 0.000 3.185 35 V HA 0.743 4.863 4.120 0.000 0.000 0.305 35 V C 1.345 177.440 176.094 0.002 0.000 1.090 35 V CA -0.655 61.624 62.300 -0.035 0.000 1.107 35 V CB 1.459 33.267 31.823 -0.024 0.000 1.061 35 V HN 0.606 nan 8.190 nan 0.000 0.480 36 V N 2.802 122.687 119.914 -0.047 0.000 2.655 36 V HA 0.147 4.267 4.120 0.000 0.000 0.300 36 V C 0.045 176.070 176.094 -0.115 0.000 1.044 36 V CA 0.180 62.323 62.300 -0.262 0.000 1.095 36 V CB 0.551 32.111 31.823 -0.438 0.000 0.952 36 V HN 0.781 nan 8.190 nan 0.000 0.485 37 F N 4.077 123.876 119.950 -0.252 0.000 2.405 37 F HA 0.331 4.858 4.527 -0.000 0.000 0.355 37 F C 1.202 176.903 175.800 -0.165 0.000 1.121 37 F CA -0.297 57.572 58.000 -0.218 0.000 1.112 37 F CB 1.304 40.178 39.000 -0.210 0.000 1.126 37 F HN 0.603 nan 8.300 nan 0.000 0.481 38 Q N 2.813 122.130 119.800 -0.805 0.000 2.297 38 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 38 Q C 0.564 176.208 176.000 -0.592 0.000 0.962 38 Q CA 0.836 56.340 55.803 -0.500 0.000 0.879 38 Q CB -0.149 28.402 28.738 -0.310 0.000 0.947 38 Q HN 0.807 nan 8.270 nan 0.000 0.462 39 N N 0.428 118.392 118.700 -1.226 0.000 2.735 39 N HA -0.235 4.505 4.740 0.000 0.000 0.248 39 N C 0.464 175.738 175.510 -0.395 0.000 1.083 39 N CA 0.800 53.434 53.050 -0.693 0.000 0.703 39 N CB -0.695 37.602 38.487 -0.316 0.000 1.005 39 N HN 0.301 nan 8.380 nan 0.000 0.550 40 R N 0.132 120.380 120.500 -0.420 0.000 2.105 40 R HA -0.106 4.234 4.340 0.000 0.000 0.239 40 R C 0.982 177.198 176.300 -0.140 0.000 1.135 40 R CA 1.955 57.917 56.100 -0.229 0.000 0.967 40 R CB 0.021 30.189 30.300 -0.219 0.000 0.861 40 R HN 0.368 nan 8.270 nan 0.000 0.442 41 E N -0.351 119.777 120.200 -0.120 0.000 2.489 41 E HA 0.054 4.404 4.350 0.000 0.000 0.193 41 E C 0.263 176.839 176.600 -0.040 0.000 1.057 41 E CA 0.517 56.891 56.400 -0.043 0.000 0.866 41 E CB 0.645 30.356 29.700 0.019 0.000 0.916 41 E HN 0.217 nan 8.360 nan 0.000 0.500 42 S N -0.758 114.895 115.700 -0.079 0.000 3.635 42 S HA -0.197 4.273 4.470 0.000 0.000 0.328 42 S C 1.078 175.639 174.600 -0.066 0.000 1.135 42 S CA 0.481 58.636 58.200 -0.074 0.000 0.942 42 S CB -1.584 61.584 63.200 -0.052 0.000 0.930 42 S HN 0.217 nan 8.310 nan 0.000 0.512 43 V N 0.202 120.080 119.914 -0.060 0.000 2.379 43 V HA 0.069 4.189 4.120 0.000 0.000 0.245 43 V C 1.563 177.537 176.094 -0.200 0.000 1.044 43 V CA 1.777 64.053 62.300 -0.040 0.000 1.036 43 V CB -0.309 31.611 31.823 0.162 0.000 0.664 43 V HN 0.556 nan 8.190 nan 0.000 0.453 44 L N -0.185 120.802 121.223 -0.394 0.000 2.431 44 L HA 0.388 4.728 4.340 0.000 0.000 0.260 44 L C -2.294 174.445 176.870 -0.218 0.000 1.098 44 L CA -1.999 52.534 54.840 -0.512 0.000 0.800 44 L CB 0.208 41.664 42.059 -1.005 0.000 1.210 44 L HN 0.008 nan 8.230 nan 0.000 0.465 45 P HA -0.009 nan 4.420 nan 0.000 0.266 45 P C -0.725 176.577 177.300 0.004 0.000 1.195 45 P CA 0.015 63.102 63.100 -0.022 0.000 0.768 45 P CB 0.233 31.943 31.700 0.016 0.000 0.838 46 T N 4.720 119.251 114.554 -0.040 0.000 2.867 46 T HA 0.143 4.493 4.350 0.000 0.000 0.297 46 T C 0.144 174.768 174.700 -0.126 0.000 0.989 46 T CA 0.192 62.263 62.100 -0.049 0.000 1.159 46 T CB -0.181 68.656 68.868 -0.051 0.000 0.928 46 T HN 0.327 nan 8.240 nan 0.000 0.538 47 Q N 1.158 120.873 119.800 -0.141 0.000 2.626 47 Q HA 0.428 4.768 4.340 0.000 0.000 0.300 47 Q C -0.206 175.706 176.000 -0.146 0.000 0.988 47 Q CA -0.772 54.830 55.803 -0.334 0.000 0.761 47 Q CB 1.877 30.041 28.738 -0.956 0.000 1.494 47 Q HN 0.774 nan 8.270 nan 0.000 0.439 48 S N -0.227 115.410 115.700 -0.105 0.000 2.576 48 S HA 0.178 4.648 4.470 0.000 0.000 0.272 48 S C -0.054 174.583 174.600 0.062 0.000 1.352 48 S CA -0.476 57.732 58.200 0.014 0.000 1.021 48 S CB 0.159 63.386 63.200 0.047 0.000 0.887 48 S HN 0.499 nan 8.310 nan 0.000 0.542 49 Y N 1.608 121.896 120.300 -0.020 0.000 2.632 49 Y HA 0.392 4.942 4.550 -0.000 0.000 0.329 49 Y C 1.387 177.278 175.900 -0.016 0.000 1.174 49 Y CA 0.956 59.041 58.100 -0.026 0.000 1.469 49 Y CB -0.308 38.131 38.460 -0.035 0.000 1.242 49 Y HN 1.242 nan 8.280 nan 0.000 0.540 50 G N 4.123 112.522 108.800 -0.667 0.000 2.176 50 G HA2 -0.401 3.559 3.960 0.000 0.000 0.232 50 G HA3 -0.401 3.559 3.960 0.000 0.000 0.232 50 G C 0.704 175.433 174.900 -0.286 0.000 0.986 50 G CA 0.391 45.143 45.100 -0.580 0.000 0.643 50 G HN 0.794 nan 8.290 nan 0.000 0.522 51 Y N 0.583 120.685 120.300 -0.330 0.000 2.242 51 Y HA 0.353 4.904 4.550 0.000 0.000 0.291 51 Y C 1.011 176.693 175.900 -0.363 0.000 1.137 51 Y CA 1.175 59.068 58.100 -0.345 0.000 1.181 51 Y CB 0.091 38.239 38.460 -0.521 0.000 0.989 51 Y HN 0.298 nan 8.280 nan 0.000 0.527 52 Y N 0.662 120.981 120.300 0.031 0.000 2.387 52 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 52 Y C -0.195 175.531 175.900 -0.290 0.000 1.067 52 Y CA -1.186 56.938 58.100 0.040 0.000 1.114 52 Y CB 0.817 39.406 38.460 0.216 0.000 1.208 52 Y HN -0.046 nan 8.280 nan 0.000 0.458 53 H N 0.986 120.210 119.070 0.257 0.000 2.821 53 H HA 0.346 4.902 4.556 0.000 0.000 0.373 53 H C -1.066 174.282 175.328 0.033 0.000 1.165 53 H CA -1.029 55.066 56.048 0.078 0.000 1.154 53 H CB 2.522 32.285 29.762 0.002 0.000 1.765 53 H HN 0.737 nan 8.280 nan 0.000 0.549 54 E N 1.411 121.563 120.200 -0.080 0.000 2.207 54 E HA 0.550 4.900 4.350 0.000 0.000 0.270 54 E C -1.509 174.778 176.600 -0.523 0.000 0.927 54 E CA -0.798 55.538 56.400 -0.107 0.000 0.799 54 E CB 1.974 31.691 29.700 0.029 0.000 1.172 54 E HN 0.371 nan 8.360 nan 0.000 0.404 55 Y N 0.201 120.507 120.300 0.010 0.000 2.492 55 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 55 Y C -0.203 175.704 175.900 0.012 0.000 0.997 55 Y CA -1.080 56.995 58.100 -0.042 0.000 1.025 55 Y CB 2.554 40.981 38.460 -0.055 0.000 1.263 55 Y HN 0.473 nan 8.280 nan 0.000 0.454 56 T N 2.481 117.127 114.554 0.152 0.000 2.919 56 T HA 0.353 4.703 4.350 0.000 0.000 0.302 56 T C -0.364 174.439 174.700 0.171 0.000 1.031 56 T CA -0.407 61.752 62.100 0.099 0.000 1.127 56 T CB 0.604 69.506 68.868 0.058 0.000 0.952 56 T HN 0.317 nan 8.240 nan 0.000 0.540 57 V N 4.725 124.713 119.914 0.122 0.000 2.328 57 V HA 0.295 4.415 4.120 0.000 0.000 0.278 57 V C 0.506 176.680 176.094 0.134 0.000 1.021 57 V CA -0.767 61.631 62.300 0.163 0.000 0.838 57 V CB 0.705 32.662 31.823 0.224 0.000 0.999 57 V HN 0.788 nan 8.190 nan 0.000 0.447 58 I N 3.986 124.653 120.570 0.162 0.000 2.775 58 I HA 0.018 4.188 4.170 0.000 0.000 0.290 58 I C 0.785 176.968 176.117 0.109 0.000 1.203 58 I CA 0.808 62.202 61.300 0.157 0.000 1.433 58 I CB 0.610 38.714 38.000 0.173 0.000 1.354 58 I HN 0.513 nan 8.210 nan 0.000 0.579 59 T N 7.796 122.402 114.554 0.088 0.000 2.733 59 T HA 0.279 4.629 4.350 0.000 0.000 0.294 59 T C -2.208 172.529 174.700 0.061 0.000 0.956 59 T CA -1.144 60.993 62.100 0.062 0.000 0.987 59 T CB 0.933 69.822 68.868 0.035 0.000 0.920 59 T HN 0.317 nan 8.240 nan 0.000 0.470 60 P HA 0.205 nan 4.420 nan 0.000 0.264 60 P C 1.133 178.455 177.300 0.037 0.000 1.183 60 P CA 0.858 63.985 63.100 0.044 0.000 0.763 60 P CB 0.354 32.075 31.700 0.034 0.000 0.807 61 G N 1.922 110.745 108.800 0.037 0.000 2.267 61 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 61 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 61 G C 0.503 175.424 174.900 0.033 0.000 0.998 61 G CA 0.066 45.185 45.100 0.031 0.000 0.620 61 G HN 0.875 nan 8.290 nan 0.000 0.529 62 A N 0.074 122.918 122.820 0.041 0.000 2.462 62 A HA 0.663 4.983 4.320 0.000 0.000 0.243 62 A C 1.283 178.902 177.584 0.057 0.000 1.076 62 A CA 0.916 52.977 52.037 0.040 0.000 0.773 62 A CB 0.194 19.216 19.000 0.036 0.000 1.010 62 A HN 0.505 nan 8.150 nan 0.000 0.493 63 R N 0.273 120.800 120.500 0.045 0.000 2.240 63 R HA 0.042 4.382 4.340 0.000 0.000 0.203 63 R C 0.806 177.151 176.300 0.074 0.000 1.011 63 R CA 1.204 57.337 56.100 0.055 0.000 1.007 63 R CB -0.076 30.246 30.300 0.035 0.000 0.911 63 R HN 0.894 nan 8.270 nan 0.000 0.468 64 T N -3.080 111.505 114.554 0.051 0.000 2.841 64 T HA 0.298 4.648 4.350 0.000 0.000 0.276 64 T C 0.836 175.532 174.700 -0.007 0.000 1.003 64 T CA -0.920 61.198 62.100 0.029 0.000 0.995 64 T CB 1.830 70.687 68.868 -0.018 0.000 1.260 64 T HN -0.117 nan 8.240 nan 0.000 0.581 65 R N -0.001 120.414 120.500 -0.142 0.000 2.280 65 R HA 0.279 4.619 4.340 0.000 0.000 0.207 65 R C 1.603 177.806 176.300 -0.161 0.000 1.043 65 R CA 0.760 56.673 56.100 -0.311 0.000 1.006 65 R CB -1.018 28.982 30.300 -0.501 0.000 0.885 65 R HN 1.007 nan 8.270 nan 0.000 0.467 66 G N 0.113 108.849 108.800 -0.107 0.000 2.601 66 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 66 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 66 G C 0.483 175.316 174.900 -0.111 0.000 1.294 66 G CA 0.368 45.414 45.100 -0.090 0.000 0.912 66 G HN 0.333 nan 8.290 nan 0.000 0.574 67 T N -2.228 112.264 114.554 -0.104 0.000 3.084 67 T HA 0.465 4.815 4.350 0.000 0.000 0.270 67 T C 0.813 175.388 174.700 -0.208 0.000 1.008 67 T CA 0.435 62.460 62.100 -0.126 0.000 0.900 67 T CB 0.165 68.957 68.868 -0.125 0.000 1.084 67 T HN 0.705 nan 8.240 nan 0.000 0.538 68 R N 1.485 121.884 120.500 -0.168 0.000 2.368 68 R HA 0.746 5.086 4.340 0.000 0.000 0.302 68 R C -0.274 175.902 176.300 -0.207 0.000 1.002 68 R CA -0.787 55.178 56.100 -0.225 0.000 0.929 68 R CB 0.936 31.221 30.300 -0.026 0.000 1.073 68 R HN 0.116 nan 8.270 nan 0.000 0.464 69 R N 2.144 122.450 120.500 -0.324 0.000 2.710 69 R HA 0.463 4.803 4.340 0.000 0.000 0.270 69 R C -0.907 175.361 176.300 -0.053 0.000 1.021 69 R CA -0.847 55.173 56.100 -0.133 0.000 0.889 69 R CB 1.671 31.881 30.300 -0.149 0.000 1.243 69 R HN 0.518 nan 8.270 nan 0.000 0.464 70 I N 2.445 123.093 120.570 0.131 0.000 2.433 70 I HA 0.374 4.544 4.170 0.000 0.000 0.292 70 I C -0.287 175.983 176.117 0.255 0.000 1.001 70 I CA -0.889 60.541 61.300 0.217 0.000 1.119 70 I CB 1.647 39.785 38.000 0.229 0.000 1.289 70 I HN 0.225 nan 8.210 nan 0.000 0.438 71 I N 5.536 126.254 120.570 0.246 0.000 2.378 71 I HA 0.295 4.465 4.170 0.000 0.000 0.291 71 I C -0.120 176.212 176.117 0.358 0.000 0.992 71 I CA -0.426 60.998 61.300 0.207 0.000 1.154 71 I CB 1.366 39.320 38.000 -0.077 0.000 1.315 71 I HN 0.540 nan 8.210 nan 0.000 0.448 72 C N 4.706 124.243 119.300 0.396 0.000 2.364 72 C HA 0.832 5.292 4.460 0.000 0.000 0.356 72 C C 0.945 176.174 174.990 0.398 0.000 1.201 72 C CA -0.406 58.804 59.018 0.320 0.000 2.227 72 C CB 1.131 29.012 27.740 0.236 0.000 2.387 72 C HN 0.948 nan 8.230 nan 0.000 0.546 73 G N 0.497 109.463 108.800 0.276 0.000 2.537 73 G HA2 0.467 4.427 3.960 0.000 0.000 0.323 73 G HA3 0.467 4.427 3.960 0.000 0.000 0.323 73 G C 0.120 174.794 174.900 -0.377 0.000 1.207 73 G CA -0.270 44.858 45.100 0.046 0.000 0.976 73 G HN 0.817 nan 8.290 nan 0.000 0.487 74 E N -0.336 119.185 120.200 -1.131 0.000 2.274 74 E HA 0.079 4.429 4.350 0.000 0.000 0.194 74 E C 1.654 178.075 176.600 -0.298 0.000 0.996 74 E CA 0.461 56.470 56.400 -0.652 0.000 0.840 74 E CB 0.143 29.422 29.700 -0.702 0.000 0.772 74 E HN 0.527 nan 8.360 nan 0.000 0.491 75 A N 1.177 123.895 122.820 -0.170 0.000 2.406 75 A HA 0.109 4.429 4.320 0.000 0.000 0.243 75 A C 0.315 177.880 177.584 -0.032 0.000 1.082 75 A CA -0.229 51.797 52.037 -0.019 0.000 0.786 75 A CB 0.280 19.331 19.000 0.085 0.000 1.029 75 A HN -0.002 nan 8.150 nan 0.000 0.495 76 T N 2.947 117.490 114.554 -0.018 0.000 2.871 76 T HA 0.207 4.557 4.350 0.000 0.000 0.296 76 T C 0.387 175.071 174.700 -0.026 0.000 0.998 76 T CA 0.737 62.824 62.100 -0.023 0.000 1.162 76 T CB 0.186 69.046 68.868 -0.013 0.000 0.947 76 T HN 0.704 nan 8.240 nan 0.000 0.536 77 Q N -0.348 119.429 119.800 -0.038 0.000 2.406 77 Q HA -0.207 4.133 4.340 0.000 0.000 0.236 77 Q C 0.072 176.024 176.000 -0.080 0.000 0.799 77 Q CA 0.976 56.749 55.803 -0.049 0.000 1.286 77 Q CB -1.498 27.216 28.738 -0.041 0.000 1.615 77 Q HN 0.903 nan 8.270 nan 0.000 0.621 78 E N 1.410 121.566 120.200 -0.074 0.000 1.996 78 E HA 0.161 4.511 4.350 0.000 0.000 0.280 78 E C -0.777 175.714 176.600 -0.181 0.000 1.092 78 E CA 0.014 56.330 56.400 -0.139 0.000 0.862 78 E CB 0.477 30.183 29.700 0.010 0.000 1.066 78 E HN 0.037 nan 8.360 nan 0.000 0.396 79 D N 3.945 124.141 120.400 -0.340 0.000 2.964 79 D HA 0.198 4.838 4.640 0.000 0.000 0.234 79 D C -1.158 174.940 176.300 -0.336 0.000 1.223 79 D CA -0.422 53.461 54.000 -0.195 0.000 0.889 79 D CB 1.297 42.062 40.800 -0.059 0.000 1.609 79 D HN 0.353 nan 8.370 nan 0.000 0.523 80 Y N 0.594 120.980 120.300 0.143 0.000 2.429 80 Y HA 0.364 4.914 4.550 -0.000 0.000 0.342 80 Y C -0.497 175.558 175.900 0.259 0.000 1.004 80 Y CA -1.053 57.161 58.100 0.190 0.000 1.075 80 Y CB 1.739 40.278 38.460 0.131 0.000 1.214 80 Y HN 0.336 nan 8.280 nan 0.000 0.455 81 Y N 1.273 121.751 120.300 0.296 0.000 2.360 81 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 81 Y C -0.489 175.479 175.900 0.113 0.000 1.039 81 Y CA -0.668 57.532 58.100 0.167 0.000 1.109 81 Y CB 1.833 40.344 38.460 0.086 0.000 1.201 81 Y HN 0.608 nan 8.280 nan 0.000 0.458 82 T N 3.705 117.782 114.554 -0.795 0.000 2.881 82 T HA 0.470 4.820 4.350 0.000 0.000 0.290 82 T C 0.418 174.473 174.700 -1.076 0.000 1.000 82 T CA -0.069 61.526 62.100 -0.841 0.000 0.978 82 T CB 0.728 69.036 68.868 -0.934 0.000 0.997 82 T HN 0.916 nan 8.240 nan 0.000 0.443 83 G N 2.232 110.644 108.800 -0.647 0.000 3.159 83 G HA2 0.177 4.137 3.960 0.000 0.000 0.232 83 G HA3 0.177 4.137 3.960 0.000 0.000 0.232 83 G C 0.330 175.083 174.900 -0.246 0.000 1.116 83 G CA -0.056 44.841 45.100 -0.339 0.000 0.767 83 G HN 0.773 nan 8.290 nan 0.000 0.547 84 D N -1.826 118.390 120.400 -0.306 0.000 2.804 84 D HA 0.069 4.709 4.640 0.000 0.000 0.308 84 D C 0.467 176.634 176.300 -0.222 0.000 1.371 84 D CA -1.141 52.732 54.000 -0.213 0.000 0.823 84 D CB -1.267 39.439 40.800 -0.156 0.000 1.126 84 D HN 0.253 nan 8.370 nan 0.000 0.467 85 H N 1.203 119.971 119.070 -0.503 0.000 2.677 85 H HA -0.293 4.263 4.556 0.000 0.000 0.321 85 H C -0.589 174.386 175.328 -0.589 0.000 1.171 85 H CA 1.186 56.814 56.048 -0.699 0.000 1.139 85 H CB -1.264 28.260 29.762 -0.398 0.000 1.515 85 H HN 0.391 nan 8.280 nan 0.000 0.423 86 Y N -4.039 115.975 120.300 -0.476 0.000 4.879 86 Y HA -0.345 4.205 4.550 0.000 0.000 0.247 86 Y C 1.646 177.333 175.900 -0.355 0.000 0.985 86 Y CA 1.126 58.909 58.100 -0.529 0.000 2.000 86 Y CB -2.132 36.277 38.460 -0.085 0.000 1.519 86 Y HN 0.463 nan 8.280 nan 0.000 0.613 87 A N -0.164 122.530 122.820 -0.211 0.000 1.898 87 A HA 0.231 4.551 4.320 0.000 0.000 0.214 87 A C 1.416 178.922 177.584 -0.130 0.000 1.183 87 A CA 1.880 53.862 52.037 -0.091 0.000 0.622 87 A CB -0.165 18.795 19.000 -0.067 0.000 0.824 87 A HN 0.749 nan 8.150 nan 0.000 0.444 88 T N -4.071 110.294 114.554 -0.314 0.000 2.903 88 T HA 0.699 5.049 4.350 0.000 0.000 0.299 88 T C -0.930 173.484 174.700 -0.477 0.000 1.093 88 T CA -0.691 61.287 62.100 -0.203 0.000 1.002 88 T CB 1.522 70.345 68.868 -0.075 0.000 1.127 88 T HN 0.095 nan 8.240 nan 0.000 0.488 89 F N 0.056 120.008 119.950 0.003 0.000 2.599 89 F HA 0.732 5.259 4.527 0.000 0.000 0.311 89 F C 0.197 176.071 175.800 0.123 0.000 1.076 89 F CA -0.784 57.239 58.000 0.038 0.000 0.937 89 F CB 2.881 41.861 39.000 -0.034 0.000 1.282 89 F HN 0.675 nan 8.300 nan 0.000 0.460 90 S N 1.779 117.721 115.700 0.405 0.000 2.542 90 S HA 0.620 5.090 4.470 0.000 0.000 0.293 90 S C -0.929 173.883 174.600 0.353 0.000 1.089 90 S CA -0.678 57.714 58.200 0.319 0.000 0.961 90 S CB 1.707 65.053 63.200 0.242 0.000 1.062 90 S HN 0.462 nan 8.310 nan 0.000 0.483 91 L N 2.932 124.302 121.223 0.244 0.000 2.349 91 L HA 0.433 4.773 4.340 0.000 0.000 0.275 91 L C -0.543 176.348 176.870 0.034 0.000 1.115 91 L CA -0.239 54.635 54.840 0.056 0.000 0.820 91 L CB 0.479 42.539 42.059 0.001 0.000 1.135 91 L HN 0.550 nan 8.230 nan 0.000 0.445 92 I N 2.954 123.512 120.570 -0.019 0.000 2.365 92 I HA 0.115 4.285 4.170 0.000 0.000 0.291 92 I C -0.187 175.912 176.117 -0.031 0.000 1.004 92 I CA -0.244 61.053 61.300 -0.004 0.000 1.311 92 I CB 1.237 39.242 38.000 0.008 0.000 1.401 92 I HN 0.485 nan 8.210 nan 0.000 0.491 93 D N 6.011 126.399 120.400 -0.020 0.000 2.412 93 D HA 0.148 4.788 4.640 0.000 0.000 0.224 93 D C 0.476 176.762 176.300 -0.023 0.000 1.093 93 D CA -0.207 53.780 54.000 -0.021 0.000 0.850 93 D CB 1.186 41.978 40.800 -0.012 0.000 1.046 93 D HN 0.473 nan 8.370 nan 0.000 0.507 94 Q N 1.297 121.081 119.800 -0.026 0.000 2.482 94 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 94 Q C 1.500 177.488 176.000 -0.021 0.000 0.961 94 Q CA 0.755 56.543 55.803 -0.025 0.000 0.945 94 Q CB 0.268 28.991 28.738 -0.026 0.000 1.012 94 Q HN 0.564 nan 8.270 nan 0.000 0.515 95 T N -2.974 111.569 114.554 -0.018 0.000 3.129 95 T HA 0.076 4.426 4.350 0.000 0.000 0.251 95 T C 0.816 175.507 174.700 -0.014 0.000 1.117 95 T CA 0.050 62.141 62.100 -0.015 0.000 1.034 95 T CB -0.376 68.485 68.868 -0.012 0.000 0.968 95 T HN 0.372 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.590 118.600 -0.016 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568