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 2vgy_1_A DATA FIRST_RESID 29 DATA SEQUENCE NEISSDTLEQ LYSLAFNQYQ SGXYEDAHXV FQALCVLDHY DSRFFLGLGA DATA SEQUENCE CRQAMGQYDL AIHSYEEGAV MDIXEPRFPF HAAECLLQXG ELAEAESGLF DATA SEQUENCE LAQELIANXP EFXELSTRVS SMLEAIXLXX EM 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.553 175.510 0.072 0.000 1.280 29 N CA 0.000 53.105 53.050 0.092 0.000 0.885 29 N CB 0.000 38.554 38.487 0.111 0.000 1.341 30 E N 1.792 122.030 120.200 0.063 0.000 2.405 30 E HA 0.250 4.601 4.350 0.002 0.000 0.214 30 E C 0.574 177.198 176.600 0.040 0.000 1.101 30 E CA -0.180 56.251 56.400 0.051 0.000 1.254 30 E CB 0.105 29.833 29.700 0.048 0.000 1.240 30 E HN 0.316 nan 8.360 nan 0.000 0.439 31 I N 0.330 120.922 120.570 0.037 0.000 3.793 31 I HA 0.054 4.225 4.170 0.002 0.000 0.315 31 I C 0.900 177.032 176.117 0.025 0.000 1.275 31 I CA 0.113 61.429 61.300 0.028 0.000 1.214 31 I CB -0.539 37.476 38.000 0.025 0.000 1.018 31 I HN 0.102 nan 8.210 nan 0.000 0.439 32 S N -0.219 115.499 115.700 0.030 0.000 2.532 32 S HA 0.534 5.006 4.470 0.002 0.000 0.301 32 S C 0.064 174.683 174.600 0.032 0.000 1.083 32 S CA -0.321 57.895 58.200 0.027 0.000 1.025 32 S CB 2.437 65.653 63.200 0.026 0.000 1.056 32 S HN 0.179 nan 8.310 nan 0.000 0.494 33 S N 0.847 116.564 115.700 0.028 0.000 2.546 33 S HA 0.191 4.662 4.470 0.002 0.000 0.265 33 S C 0.426 175.050 174.600 0.040 0.000 1.190 33 S CA 0.316 58.534 58.200 0.031 0.000 1.014 33 S CB -0.145 63.069 63.200 0.024 0.000 1.087 33 S HN 0.893 nan 8.310 nan 0.000 0.525 34 D N -0.020 120.404 120.400 0.041 0.000 2.355 34 D HA 0.050 4.691 4.640 0.002 0.000 0.253 34 D C 1.077 177.409 176.300 0.053 0.000 1.187 34 D CA 0.270 54.301 54.000 0.053 0.000 0.900 34 D CB -0.745 40.082 40.800 0.046 0.000 0.915 34 D HN 0.330 nan 8.370 nan 0.000 0.516 35 T N 0.522 115.099 114.554 0.040 0.000 2.897 35 T HA -0.132 4.219 4.350 0.002 0.000 0.271 35 T C 1.808 176.529 174.700 0.035 0.000 1.084 35 T CA 0.666 62.784 62.100 0.029 0.000 1.123 35 T CB -0.268 68.608 68.868 0.013 0.000 0.865 35 T HN 0.316 nan 8.240 nan 0.000 0.496 36 L N 0.807 122.061 121.223 0.052 0.000 2.089 36 L HA -0.163 4.178 4.340 0.002 0.000 0.213 36 L C 2.755 179.709 176.870 0.140 0.000 1.079 36 L CA 1.182 56.064 54.840 0.069 0.000 0.758 36 L CB -0.644 41.511 42.059 0.160 0.000 0.891 36 L HN 0.191 nan 8.230 nan 0.000 0.433 37 E N 0.060 120.346 120.200 0.144 0.000 2.072 37 E HA -0.179 4.172 4.350 0.002 0.000 0.190 37 E C 2.213 178.908 176.600 0.159 0.000 0.982 37 E CA 0.950 57.462 56.400 0.187 0.000 0.803 37 E CB -0.232 29.543 29.700 0.124 0.000 0.755 37 E HN 0.607 nan 8.360 nan 0.000 0.453 38 Q N 0.349 120.199 119.800 0.082 0.000 2.050 38 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 38 Q C 2.506 178.516 176.000 0.017 0.000 0.980 38 Q CA 0.970 56.797 55.803 0.041 0.000 0.840 38 Q CB -0.156 28.593 28.738 0.019 0.000 0.898 38 Q HN 0.260 nan 8.270 nan 0.000 0.424 39 L N -0.620 120.604 121.223 0.002 0.000 2.056 39 L HA -0.201 4.140 4.340 0.002 0.000 0.207 39 L C 2.444 179.264 176.870 -0.083 0.000 1.078 39 L CA 1.184 55.984 54.840 -0.066 0.000 0.749 39 L CB -0.601 41.393 42.059 -0.109 0.000 0.901 39 L HN 0.244 nan 8.230 nan 0.000 0.433 40 Y N 0.258 120.501 120.300 -0.095 0.000 2.181 40 Y HA -0.293 4.259 4.550 0.003 0.000 0.288 40 Y C 2.943 178.871 175.900 0.047 0.000 1.146 40 Y CA 1.649 59.746 58.100 -0.005 0.000 1.164 40 Y CB -0.306 38.289 38.460 0.225 0.000 0.982 40 Y HN 0.093 nan 8.280 nan 0.000 0.515 41 S N -0.418 115.266 115.700 -0.026 0.000 2.383 41 S HA -0.153 4.319 4.470 0.002 0.000 0.227 41 S C 2.015 176.581 174.600 -0.057 0.000 1.026 41 S CA 1.247 59.395 58.200 -0.086 0.000 0.981 41 S CB -0.716 62.479 63.200 -0.009 0.000 0.818 41 S HN 0.491 nan 8.310 nan 0.000 0.472 42 L N 1.943 123.118 121.223 -0.079 0.000 2.005 42 L HA 0.214 4.555 4.340 0.002 0.000 0.207 42 L C 2.495 179.285 176.870 -0.134 0.000 1.072 42 L CA 2.209 56.999 54.840 -0.083 0.000 0.744 42 L CB -1.342 40.663 42.059 -0.091 0.000 0.895 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 A N -1.078 121.558 122.820 -0.307 0.000 1.933 43 A HA -0.240 4.081 4.320 0.002 0.000 0.218 43 A C 2.272 179.708 177.584 -0.247 0.000 1.175 43 A CA 1.784 53.503 52.037 -0.530 0.000 0.628 43 A CB -1.185 16.966 19.000 -1.414 0.000 0.814 43 A HN 0.566 nan 8.150 nan 0.000 0.444 44 F N 1.402 121.173 119.950 -0.299 0.000 2.075 44 F HA -0.205 4.323 4.527 0.003 0.000 0.297 44 F C 2.088 177.921 175.800 0.055 0.000 1.113 44 F CA 2.107 60.073 58.000 -0.057 0.000 1.218 44 F CB -0.201 38.639 39.000 -0.268 0.000 0.984 44 F HN 0.214 nan 8.300 nan 0.000 0.472 45 N N 0.391 119.229 118.700 0.229 0.000 2.120 45 N HA -0.191 4.550 4.740 0.002 0.000 0.188 45 N C 1.783 177.320 175.510 0.044 0.000 1.024 45 N CA 1.538 54.676 53.050 0.145 0.000 0.852 45 N CB -0.597 37.947 38.487 0.094 0.000 1.003 45 N HN 0.506 nan 8.380 nan 0.000 0.424 46 Q N -0.707 119.104 119.800 0.018 0.000 2.124 46 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 46 Q C 1.721 177.713 176.000 -0.015 0.000 0.977 46 Q CA 1.214 57.006 55.803 -0.018 0.000 0.850 46 Q CB -0.245 28.480 28.738 -0.022 0.000 0.901 46 Q HN 0.496 nan 8.270 nan 0.000 0.429 47 Y N 1.379 121.660 120.300 -0.032 0.000 2.224 47 Y HA -0.233 4.318 4.550 0.003 0.000 0.289 47 Y C 2.177 178.061 175.900 -0.025 0.000 1.146 47 Y CA 1.373 59.502 58.100 0.048 0.000 1.182 47 Y CB 0.143 38.652 38.460 0.082 0.000 0.983 47 Y HN 0.054 nan 8.280 nan 0.000 0.524 48 Q N -0.469 119.309 119.800 -0.037 0.000 2.167 48 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 48 Q C 2.181 178.097 176.000 -0.139 0.000 0.970 48 Q CA 1.530 57.281 55.803 -0.087 0.000 0.855 48 Q CB -0.386 28.355 28.738 0.005 0.000 0.911 48 Q HN 0.401 nan 8.270 nan 0.000 0.438 49 S N -0.205 115.404 115.700 -0.150 0.000 2.593 49 S HA 0.277 4.749 4.470 0.002 0.000 0.217 49 S C 0.798 175.221 174.600 -0.295 0.000 0.966 49 S CA 0.423 58.524 58.200 -0.166 0.000 0.914 49 S CB 0.120 63.252 63.200 -0.113 0.000 0.776 49 S HN 0.606 nan 8.310 nan 0.000 0.523 53 E N 1.216 121.515 120.200 0.165 0.000 2.152 53 E HA -0.143 4.208 4.350 0.002 0.000 0.192 53 E C 0.681 177.353 176.600 0.120 0.000 0.983 53 E CA 1.786 58.246 56.400 0.099 0.000 0.818 53 E CB 0.189 29.904 29.700 0.025 0.000 0.758 53 E HN 0.373 nan 8.360 nan 0.000 0.467 54 D N 0.139 120.588 120.400 0.081 0.000 2.120 54 D HA -0.044 4.597 4.640 0.002 0.000 0.202 54 D C 1.824 178.168 176.300 0.072 0.000 0.972 54 D CA 1.310 55.341 54.000 0.052 0.000 0.837 54 D CB -0.408 40.392 40.800 -0.000 0.000 0.989 54 D HN 0.240 nan 8.370 nan 0.000 0.469 55 A N 0.971 123.858 122.820 0.112 0.000 1.940 55 A HA -0.188 4.133 4.320 0.002 0.000 0.219 55 A C 1.461 179.199 177.584 0.255 0.000 1.176 55 A CA 1.162 53.279 52.037 0.132 0.000 0.631 55 A CB -0.877 18.309 19.000 0.310 0.000 0.814 55 A HN 0.364 nan 8.150 nan 0.000 0.446 59 F N 1.582 121.458 119.950 -0.124 0.000 2.134 59 F HA -0.158 4.370 4.527 0.002 0.000 0.299 59 F C 2.531 178.180 175.800 -0.252 0.000 1.097 59 F CA 2.529 60.432 58.000 -0.162 0.000 1.264 59 F CB -0.366 38.575 39.000 -0.098 0.000 1.001 59 F HN 0.221 nan 8.300 nan 0.000 0.479 60 Q N -0.298 119.447 119.800 -0.092 0.000 2.124 60 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 60 Q C 2.287 178.211 176.000 -0.128 0.000 0.977 60 Q CA 1.428 57.129 55.803 -0.169 0.000 0.850 60 Q CB -0.203 28.413 28.738 -0.204 0.000 0.901 60 Q HN 0.377 nan 8.270 nan 0.000 0.429 61 A N 0.191 122.939 122.820 -0.119 0.000 1.968 61 A HA -0.096 4.226 4.320 0.002 0.000 0.217 61 A C 1.941 179.427 177.584 -0.162 0.000 1.169 61 A CA 0.760 52.730 52.037 -0.112 0.000 0.638 61 A CB -0.465 18.474 19.000 -0.101 0.000 0.812 61 A HN 0.409 nan 8.150 nan 0.000 0.446 62 L N -0.839 120.217 121.223 -0.280 0.000 2.093 62 L HA -0.216 4.125 4.340 0.002 0.000 0.208 62 L C 2.453 179.143 176.870 -0.300 0.000 1.085 62 L CA 0.962 55.476 54.840 -0.543 0.000 0.755 62 L CB -0.621 40.741 42.059 -1.162 0.000 0.904 62 L HN 0.445 nan 8.230 nan 0.000 0.435 63 C N -1.005 118.189 119.300 -0.177 0.000 2.422 63 C HA -0.084 4.378 4.460 0.002 0.000 0.286 63 C C 2.676 177.694 174.990 0.047 0.000 1.412 63 C CA 0.316 59.260 59.018 -0.123 0.000 1.786 63 C CB -0.686 26.769 27.740 -0.476 0.000 1.835 63 C HN 0.348 nan 8.230 nan 0.000 0.533 64 V N 0.338 120.258 119.914 0.012 0.000 2.500 64 V HA -0.057 4.064 4.120 0.002 0.000 0.243 64 V C 2.219 178.382 176.094 0.114 0.000 1.039 64 V CA 1.307 63.641 62.300 0.057 0.000 1.053 64 V CB -0.423 31.402 31.823 0.004 0.000 0.695 64 V HN 0.491 nan 8.190 nan 0.000 0.463 65 L N -0.043 121.217 121.223 0.061 0.000 2.131 65 L HA -0.030 4.312 4.340 0.002 0.000 0.210 65 L C 0.716 177.679 176.870 0.155 0.000 1.092 65 L CA 1.385 56.273 54.840 0.079 0.000 0.759 65 L CB -0.126 41.941 42.059 0.013 0.000 0.903 65 L HN 0.369 nan 8.230 nan 0.000 0.435 66 D N -1.446 119.095 120.400 0.235 0.000 2.411 66 D HA 0.103 4.744 4.640 0.002 0.000 0.239 66 D C 0.359 176.811 176.300 0.254 0.000 1.307 66 D CA -0.463 53.679 54.000 0.237 0.000 0.930 66 D CB 0.352 41.370 40.800 0.363 0.000 1.395 66 D HN 0.270 nan 8.370 nan 0.000 0.536 67 H N 0.426 119.554 119.070 0.096 0.000 2.556 67 H HA 0.146 4.704 4.556 0.003 0.000 0.273 67 H C 0.105 175.447 175.328 0.023 0.000 1.030 67 H CA 0.390 56.525 56.048 0.145 0.000 1.156 67 H CB -0.133 29.628 29.762 -0.003 0.000 1.326 67 H HN 0.205 nan 8.280 nan 0.000 0.609 68 Y N -0.162 120.143 120.300 0.009 0.000 2.467 68 Y HA 0.164 4.715 4.550 0.002 0.000 0.250 68 Y C 0.452 176.345 175.900 -0.013 0.000 1.155 68 Y CA -0.823 57.253 58.100 -0.041 0.000 1.249 68 Y CB 0.574 38.952 38.460 -0.138 0.000 1.146 68 Y HN 0.286 nan 8.280 nan 0.000 0.524 69 D N 0.184 120.659 120.400 0.125 0.000 2.396 69 D HA 0.067 4.709 4.640 0.002 0.000 0.225 69 D C 1.079 177.362 176.300 -0.028 0.000 1.121 69 D CA 0.164 54.063 54.000 -0.170 0.000 0.853 69 D CB 1.222 41.569 40.800 -0.754 0.000 1.043 69 D HN 0.212 nan 8.370 nan 0.000 0.500 70 S N 3.728 119.474 115.700 0.077 0.000 2.481 70 S HA -0.108 4.363 4.470 0.002 0.000 0.231 70 S C 1.646 176.440 174.600 0.322 0.000 0.996 70 S CA 0.309 58.707 58.200 0.330 0.000 0.942 70 S CB 0.033 63.448 63.200 0.359 0.000 0.768 70 S HN 0.463 nan 8.310 nan 0.000 0.520 71 R N 0.188 120.676 120.500 -0.020 0.000 2.105 71 R HA -0.010 4.331 4.340 0.002 0.000 0.239 71 R C 1.649 178.079 176.300 0.217 0.000 1.135 71 R CA 1.687 57.781 56.100 -0.011 0.000 0.967 71 R CB -0.538 29.562 30.300 -0.332 0.000 0.861 71 R HN 0.466 nan 8.270 nan 0.000 0.442 72 F N -0.420 119.646 119.950 0.192 0.000 2.206 72 F HA -0.016 4.512 4.527 0.001 0.000 0.298 72 F C 1.889 177.624 175.800 -0.109 0.000 1.090 72 F CA 0.443 58.512 58.000 0.115 0.000 1.323 72 F CB -0.865 38.144 39.000 0.015 0.000 1.028 72 F HN -0.117 nan 8.300 nan 0.000 0.492 73 F N -0.675 119.432 119.950 0.262 0.000 2.293 73 F HA -0.072 4.456 4.527 0.002 0.000 0.297 73 F C 2.247 178.182 175.800 0.225 0.000 1.089 73 F CA 0.428 58.553 58.000 0.208 0.000 1.377 73 F CB -0.636 38.498 39.000 0.223 0.000 1.051 73 F HN -0.085 nan 8.300 nan 0.000 0.511 74 L N 0.310 121.779 121.223 0.411 0.000 2.056 74 L HA 0.038 4.379 4.340 0.002 0.000 0.207 74 L C 2.358 179.194 176.870 -0.057 0.000 1.078 74 L CA 2.038 56.998 54.840 0.201 0.000 0.749 74 L CB -1.442 40.602 42.059 -0.026 0.000 0.901 74 L HN 0.104 nan 8.230 nan 0.000 0.433 75 G N -0.635 107.952 108.800 -0.355 0.000 2.404 75 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 75 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 75 G C 1.565 175.874 174.900 -0.985 0.000 1.174 75 G CA 0.802 45.246 45.100 -1.094 0.000 0.780 75 G HN 0.390 nan 8.290 nan 0.000 0.537 76 L N 1.739 122.551 121.223 -0.685 0.000 2.012 76 L HA 0.080 4.422 4.340 0.002 0.000 0.210 76 L C 2.787 179.539 176.870 -0.197 0.000 1.073 76 L CA 2.490 57.148 54.840 -0.303 0.000 0.748 76 L CB -1.032 40.895 42.059 -0.221 0.000 0.891 76 L HN 0.177 nan 8.230 nan 0.000 0.431 77 G N -1.261 107.394 108.800 -0.243 0.000 2.442 77 G HA2 -0.256 3.705 3.960 0.002 0.000 0.219 77 G HA3 -0.256 3.705 3.960 0.002 0.000 0.219 77 G C 1.583 176.307 174.900 -0.293 0.000 1.141 77 G CA 0.846 45.635 45.100 -0.518 0.000 0.763 77 G HN 0.666 nan 8.290 nan 0.000 0.554 78 A N -0.103 122.636 122.820 -0.135 0.000 1.930 78 A HA -0.029 4.292 4.320 0.002 0.000 0.217 78 A C 2.576 180.173 177.584 0.021 0.000 1.175 78 A CA 1.691 53.667 52.037 -0.102 0.000 0.627 78 A CB -0.898 17.840 19.000 -0.437 0.000 0.815 78 A HN 0.417 nan 8.150 nan 0.000 0.443 79 C N -0.869 118.456 119.300 0.041 0.000 2.432 79 C HA -0.078 4.384 4.460 0.002 0.000 0.277 79 C C 2.865 177.897 174.990 0.071 0.000 1.249 79 C CA 1.129 60.276 59.018 0.215 0.000 1.725 79 C CB -1.317 26.637 27.740 0.357 0.000 2.028 79 C HN 0.608 nan 8.230 nan 0.000 0.477 80 R N 0.384 120.918 120.500 0.057 0.000 2.092 80 R HA -0.171 4.170 4.340 0.002 0.000 0.231 80 R C 2.319 178.547 176.300 -0.119 0.000 1.119 80 R CA 1.372 57.460 56.100 -0.021 0.000 0.970 80 R CB -0.435 29.865 30.300 -0.000 0.000 0.864 80 R HN 0.649 nan 8.270 nan 0.000 0.440 81 Q N 0.586 120.343 119.800 -0.072 0.000 2.084 81 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 81 Q C 1.984 177.901 176.000 -0.138 0.000 0.978 81 Q CA 1.643 57.430 55.803 -0.027 0.000 0.844 81 Q CB -0.064 28.759 28.738 0.141 0.000 0.898 81 Q HN 0.376 nan 8.270 nan 0.000 0.426 82 A N 0.299 122.989 122.820 -0.216 0.000 2.019 82 A HA -0.104 4.218 4.320 0.002 0.000 0.219 82 A C 1.765 179.084 177.584 -0.442 0.000 1.164 82 A CA 1.259 53.002 52.037 -0.490 0.000 0.644 82 A CB -0.298 18.018 19.000 -1.141 0.000 0.805 82 A HN 0.481 nan 8.150 nan 0.000 0.449 83 M N -1.171 118.246 119.600 -0.306 0.000 2.494 83 M HA 0.210 4.691 4.480 0.002 0.000 0.232 83 M C 1.210 177.348 176.300 -0.271 0.000 1.137 83 M CA 0.622 55.800 55.300 -0.203 0.000 1.012 83 M CB 0.335 32.861 32.600 -0.124 0.000 1.567 83 M HN 0.555 nan 8.290 nan 0.000 0.486 84 G N 1.204 109.743 108.800 -0.434 0.000 2.153 84 G HA2 -0.273 3.689 3.960 0.002 0.000 0.252 84 G HA3 -0.273 3.689 3.960 0.002 0.000 0.252 84 G C -0.027 174.339 174.900 -0.890 0.000 0.994 84 G CA -0.004 44.597 45.100 -0.832 0.000 0.698 84 G HN 0.573 nan 8.290 nan 0.000 0.521 85 Q N -0.155 119.323 119.800 -0.538 0.000 2.844 85 Q HA 0.436 4.778 4.340 0.002 0.000 0.235 85 Q C 0.895 176.763 176.000 -0.220 0.000 1.336 85 Q CA -0.633 54.984 55.803 -0.309 0.000 1.026 85 Q CB 0.037 28.671 28.738 -0.173 0.000 1.513 85 Q HN 0.586 nan 8.270 nan 0.000 0.577 86 Y N 0.347 120.648 120.300 0.002 0.000 2.220 86 Y HA -0.186 4.365 4.550 0.002 0.000 0.291 86 Y C 1.619 177.539 175.900 0.033 0.000 1.129 86 Y CA 0.866 58.978 58.100 0.021 0.000 1.161 86 Y CB 0.133 38.605 38.460 0.020 0.000 0.997 86 Y HN 0.441 nan 8.280 nan 0.000 0.522 87 D N -0.009 120.490 120.400 0.166 0.000 2.117 87 D HA -0.145 4.496 4.640 0.002 0.000 0.197 87 D C 2.235 178.594 176.300 0.097 0.000 0.987 87 D CA 1.202 55.270 54.000 0.114 0.000 0.829 87 D CB -0.446 40.395 40.800 0.068 0.000 0.961 87 D HN 0.272 nan 8.370 nan 0.000 0.460 88 L N 0.434 121.690 121.223 0.055 0.000 2.093 88 L HA -0.094 4.248 4.340 0.002 0.000 0.208 88 L C 2.496 179.393 176.870 0.045 0.000 1.085 88 L CA 0.936 55.808 54.840 0.054 0.000 0.755 88 L CB -0.413 41.659 42.059 0.022 0.000 0.904 88 L HN -0.027 nan 8.230 nan 0.000 0.435 89 A N 0.605 123.420 122.820 -0.007 0.000 1.877 89 A HA -0.180 4.142 4.320 0.002 0.000 0.216 89 A C 2.205 179.660 177.584 -0.216 0.000 1.186 89 A CA 1.556 53.484 52.037 -0.181 0.000 0.620 89 A CB -0.656 18.328 19.000 -0.026 0.000 0.822 89 A HN 0.345 nan 8.150 nan 0.000 0.443 90 I N -1.385 119.250 120.570 0.107 0.000 2.286 90 I HA -0.255 3.916 4.170 0.002 0.000 0.248 90 I C 2.461 178.685 176.117 0.179 0.000 1.115 90 I CA 1.731 63.169 61.300 0.230 0.000 1.392 90 I CB -0.434 37.689 38.000 0.206 0.000 1.065 90 I HN 0.543 nan 8.210 nan 0.000 0.418 91 H N 0.611 119.710 119.070 0.049 0.000 2.353 91 H HA -0.117 4.440 4.556 0.002 0.000 0.300 91 H C 2.373 177.733 175.328 0.054 0.000 1.090 91 H CA 1.998 58.074 56.048 0.046 0.000 1.327 91 H CB 0.122 29.907 29.762 0.038 0.000 1.383 91 H HN 0.118 nan 8.280 nan 0.000 0.508 92 S N -0.573 115.152 115.700 0.042 0.000 2.387 92 S HA -0.109 4.362 4.470 0.002 0.000 0.226 92 S C 1.640 176.323 174.600 0.138 0.000 1.026 92 S CA 0.910 59.149 58.200 0.064 0.000 0.972 92 S CB -0.310 62.884 63.200 -0.010 0.000 0.814 92 S HN 0.460 nan 8.310 nan 0.000 0.477 93 Y N 2.032 122.465 120.300 0.223 0.000 2.293 93 Y HA -0.002 4.549 4.550 0.002 0.000 0.291 93 Y C 2.310 178.244 175.900 0.057 0.000 1.137 93 Y CA 0.195 58.500 58.100 0.340 0.000 1.202 93 Y CB -0.628 38.031 38.460 0.331 0.000 0.990 93 Y HN 0.353 nan 8.280 nan 0.000 0.537 94 E N -0.077 120.175 120.200 0.086 0.000 2.072 94 E HA -0.152 4.199 4.350 0.002 0.000 0.190 94 E C 1.983 178.422 176.600 -0.268 0.000 0.982 94 E CA 0.975 57.321 56.400 -0.090 0.000 0.803 94 E CB -0.057 29.598 29.700 -0.075 0.000 0.755 94 E HN 0.547 nan 8.360 nan 0.000 0.453 95 E N 0.017 120.022 120.200 -0.325 0.000 2.077 95 E HA -0.155 4.196 4.350 0.002 0.000 0.193 95 E C 2.149 178.311 176.600 -0.730 0.000 0.989 95 E CA 0.986 57.092 56.400 -0.490 0.000 0.800 95 E CB -0.169 29.256 29.700 -0.458 0.000 0.746 95 E HN 0.294 nan 8.360 nan 0.000 0.452 96 G N 0.975 109.362 108.800 -0.690 0.000 2.421 96 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 96 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 96 G C 1.667 175.751 174.900 -1.359 0.000 1.143 96 G CA 0.651 45.216 45.100 -0.891 0.000 0.784 96 G HN 0.319 nan 8.290 nan 0.000 0.541 97 A N 0.400 122.442 122.820 -1.297 0.000 1.933 97 A HA 0.073 4.394 4.320 0.002 0.000 0.218 97 A C 2.552 179.877 177.584 -0.433 0.000 1.175 97 A CA 1.647 53.187 52.037 -0.828 0.000 0.628 97 A CB -0.558 18.197 19.000 -0.409 0.000 0.814 97 A HN 0.235 nan 8.150 nan 0.000 0.444 98 V N 0.044 119.728 119.914 -0.382 0.000 2.392 98 V HA -0.282 3.840 4.120 0.002 0.000 0.249 98 V C 2.428 178.401 176.094 -0.202 0.000 1.059 98 V CA 1.970 64.124 62.300 -0.243 0.000 1.051 98 V CB -0.654 31.034 31.823 -0.226 0.000 0.658 98 V HN 0.541 nan 8.190 nan 0.000 0.455 99 M N -0.822 118.617 119.600 -0.269 0.000 2.558 99 M HA 0.201 4.682 4.480 0.002 0.000 0.255 99 M C 0.283 176.527 176.300 -0.093 0.000 1.113 99 M CA 0.719 55.932 55.300 -0.145 0.000 1.097 99 M CB -0.491 32.021 32.600 -0.148 0.000 1.426 99 M HN 0.321 nan 8.290 nan 0.000 0.488 100 D N 1.199 121.520 120.400 -0.132 0.000 2.445 100 D HA 0.252 4.894 4.640 0.002 0.000 0.236 100 D C -0.570 175.718 176.300 -0.019 0.000 1.315 100 D CA -0.185 53.806 54.000 -0.016 0.000 0.924 100 D CB 0.511 41.390 40.800 0.132 0.000 1.447 100 D HN 0.223 nan 8.370 nan 0.000 0.532 104 P HA -0.015 nan 4.420 nan 0.000 0.219 104 P C 0.798 177.976 177.300 -0.203 0.000 1.150 104 P CA 0.752 63.691 63.100 -0.269 0.000 0.814 104 P CB 0.236 31.562 31.700 -0.623 0.000 0.787 105 R N -1.766 118.581 120.500 -0.256 0.000 2.193 105 R HA -0.060 4.281 4.340 0.002 0.000 0.229 105 R C 1.955 178.038 176.300 -0.361 0.000 1.110 105 R CA 0.983 56.872 56.100 -0.351 0.000 0.988 105 R CB -0.675 29.435 30.300 -0.316 0.000 0.871 105 R HN 0.224 nan 8.270 nan 0.000 0.458 106 F N 0.702 120.592 119.950 -0.101 0.000 2.060 106 F HA -0.033 4.495 4.527 0.002 0.000 0.295 106 F C -0.587 175.133 175.800 -0.134 0.000 1.120 106 F CA 0.807 58.748 58.000 -0.097 0.000 1.205 106 F CB -1.429 37.581 39.000 0.016 0.000 0.986 106 F HN -0.038 nan 8.300 nan 0.000 0.470 107 P HA -0.172 nan 4.420 nan 0.000 0.220 107 P C 1.621 178.904 177.300 -0.030 0.000 1.148 107 P CA 1.242 64.365 63.100 0.039 0.000 0.803 107 P CB -0.235 31.489 31.700 0.040 0.000 0.782 108 F N 0.156 119.965 119.950 -0.235 0.000 2.060 108 F HA -0.180 4.348 4.527 0.002 0.000 0.295 108 F C 2.379 178.003 175.800 -0.294 0.000 1.120 108 F CA 1.732 59.552 58.000 -0.300 0.000 1.205 108 F CB -0.797 37.946 39.000 -0.429 0.000 0.986 108 F HN -0.052 nan 8.300 nan 0.000 0.470 109 H N 0.103 118.946 119.070 -0.378 0.000 2.423 109 H HA 0.037 4.594 4.556 0.002 0.000 0.297 109 H C 2.341 177.438 175.328 -0.385 0.000 1.075 109 H CA 1.124 56.844 56.048 -0.546 0.000 1.342 109 H CB -0.998 28.281 29.762 -0.806 0.000 1.395 109 H HN 0.414 nan 8.280 nan 0.000 0.530 110 A N 1.089 123.790 122.820 -0.198 0.000 1.933 110 A HA -0.054 4.268 4.320 0.002 0.000 0.218 110 A C 2.686 180.255 177.584 -0.026 0.000 1.175 110 A CA 1.525 53.609 52.037 0.078 0.000 0.628 110 A CB -0.675 18.410 19.000 0.143 0.000 0.814 110 A HN 0.423 nan 8.150 nan 0.000 0.444 111 A N -0.148 122.584 122.820 -0.147 0.000 1.930 111 A HA -0.156 4.165 4.320 0.002 0.000 0.217 111 A C 1.894 179.341 177.584 -0.227 0.000 1.175 111 A CA 1.588 53.513 52.037 -0.187 0.000 0.627 111 A CB -0.493 18.369 19.000 -0.231 0.000 0.815 111 A HN 0.629 nan 8.150 nan 0.000 0.443 112 E N -0.745 119.271 120.200 -0.307 0.000 2.085 112 E HA -0.200 4.151 4.350 0.002 0.000 0.194 112 E C 2.063 178.552 176.600 -0.186 0.000 0.994 112 E CA 1.426 57.672 56.400 -0.256 0.000 0.801 112 E CB -0.366 29.186 29.700 -0.246 0.000 0.743 112 E HN 0.709 nan 8.360 nan 0.000 0.453 113 C N 0.533 119.777 119.300 -0.093 0.000 2.446 113 C HA -0.062 4.399 4.460 0.002 0.000 0.277 113 C C 2.571 177.427 174.990 -0.223 0.000 1.275 113 C CA 0.282 59.224 59.018 -0.128 0.000 1.727 113 C CB -0.859 26.986 27.740 0.176 0.000 2.010 113 C HN 0.389 nan 8.230 nan 0.000 0.486 114 L N 0.311 121.463 121.223 -0.119 0.000 2.131 114 L HA -0.142 4.199 4.340 0.002 0.000 0.210 114 L C 2.499 179.280 176.870 -0.148 0.000 1.092 114 L CA 1.213 55.990 54.840 -0.105 0.000 0.759 114 L CB -0.537 41.482 42.059 -0.068 0.000 0.903 114 L HN 0.390 nan 8.230 nan 0.000 0.435 115 L N -1.136 119.980 121.223 -0.178 0.000 2.093 115 L HA -0.142 4.200 4.340 0.002 0.000 0.208 115 L C 1.697 178.442 176.870 -0.208 0.000 1.085 115 L CA 0.650 55.388 54.840 -0.171 0.000 0.755 115 L CB -0.298 41.663 42.059 -0.164 0.000 0.904 115 L HN 0.324 nan 8.230 nan 0.000 0.435 119 E N 1.246 121.409 120.200 -0.062 0.000 2.373 119 E HA 0.339 4.691 4.350 0.002 0.000 0.233 119 E C 0.934 177.498 176.600 -0.060 0.000 1.035 119 E CA -0.573 55.798 56.400 -0.049 0.000 0.930 119 E CB 1.130 30.808 29.700 -0.037 0.000 1.278 119 E HN 0.111 nan 8.360 nan 0.000 0.452 120 L N 1.296 122.483 121.223 -0.060 0.000 2.141 120 L HA -0.143 4.198 4.340 0.002 0.000 0.209 120 L C 2.264 179.088 176.870 -0.075 0.000 1.094 120 L CA 1.633 56.429 54.840 -0.073 0.000 0.763 120 L CB -0.430 41.591 42.059 -0.064 0.000 0.908 120 L HN 0.490 nan 8.230 nan 0.000 0.437 121 A N -0.509 122.281 122.820 -0.050 0.000 1.873 121 A HA -0.205 4.117 4.320 0.002 0.000 0.215 121 A C 2.225 179.783 177.584 -0.043 0.000 1.186 121 A CA 1.595 53.609 52.037 -0.038 0.000 0.616 121 A CB -0.478 18.515 19.000 -0.013 0.000 0.823 121 A HN 0.489 nan 8.150 nan 0.000 0.442 122 E N -0.073 120.105 120.200 -0.036 0.000 2.110 122 E HA -0.130 4.221 4.350 0.002 0.000 0.193 122 E C 2.256 178.821 176.600 -0.058 0.000 0.988 122 E CA 0.962 57.344 56.400 -0.030 0.000 0.804 122 E CB -0.313 29.376 29.700 -0.018 0.000 0.745 122 E HN 0.621 nan 8.360 nan 0.000 0.458 123 A N 1.518 124.286 122.820 -0.086 0.000 1.898 123 A HA -0.240 4.081 4.320 0.002 0.000 0.216 123 A C 2.082 179.560 177.584 -0.177 0.000 1.181 123 A CA 1.501 53.464 52.037 -0.123 0.000 0.620 123 A CB -0.404 18.515 19.000 -0.135 0.000 0.819 123 A HN 0.241 nan 8.150 nan 0.000 0.442 124 E N -0.104 119.968 120.200 -0.214 0.000 2.077 124 E HA -0.144 4.208 4.350 0.002 0.000 0.193 124 E C 2.129 178.444 176.600 -0.475 0.000 0.989 124 E CA 1.296 57.449 56.400 -0.411 0.000 0.800 124 E CB -0.067 29.404 29.700 -0.381 0.000 0.746 124 E HN 0.558 nan 8.360 nan 0.000 0.452 125 S N -0.240 115.363 115.700 -0.162 0.000 2.368 125 S HA -0.115 4.356 4.470 0.002 0.000 0.225 125 S C 1.874 176.488 174.600 0.023 0.000 1.030 125 S CA 0.984 59.203 58.200 0.032 0.000 0.999 125 S CB -0.460 62.779 63.200 0.065 0.000 0.844 125 S HN 0.529 nan 8.310 nan 0.000 0.459 126 G N 1.619 110.397 108.800 -0.037 0.000 2.418 126 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 126 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 126 G C 1.328 176.213 174.900 -0.025 0.000 1.158 126 G CA 0.643 45.730 45.100 -0.022 0.000 0.771 126 G HN 0.440 nan 8.290 nan 0.000 0.545 127 L N -0.681 120.479 121.223 -0.105 0.000 2.093 127 L HA 0.028 4.370 4.340 0.002 0.000 0.208 127 L C 2.656 179.529 176.870 0.005 0.000 1.085 127 L CA 0.491 55.280 54.840 -0.085 0.000 0.755 127 L CB -0.400 41.543 42.059 -0.193 0.000 0.904 127 L HN 0.055 nan 8.230 nan 0.000 0.435 128 F N -0.332 119.617 119.950 -0.001 0.000 2.171 128 F HA -0.221 4.307 4.527 0.002 0.000 0.300 128 F C 2.238 178.029 175.800 -0.014 0.000 1.090 128 F CA 1.026 59.022 58.000 -0.007 0.000 1.293 128 F CB -0.806 38.189 39.000 -0.008 0.000 1.013 128 F HN 0.000 nan 8.300 nan 0.000 0.486 129 L N 0.361 121.689 121.223 0.176 0.000 2.005 129 L HA -0.040 4.301 4.340 0.002 0.000 0.207 129 L C 2.443 179.334 176.870 0.036 0.000 1.072 129 L CA 2.010 56.900 54.840 0.084 0.000 0.744 129 L CB -1.372 40.722 42.059 0.058 0.000 0.895 129 L HN 0.042 nan 8.230 nan 0.000 0.433 130 A N -1.028 121.807 122.820 0.026 0.000 1.908 130 A HA -0.330 3.992 4.320 0.002 0.000 0.218 130 A C 2.332 179.882 177.584 -0.057 0.000 1.181 130 A CA 2.045 54.064 52.037 -0.030 0.000 0.627 130 A CB -0.820 18.189 19.000 0.014 0.000 0.818 130 A HN 0.670 nan 8.150 nan 0.000 0.445 131 Q N -0.505 119.303 119.800 0.014 0.000 2.096 131 Q HA -0.249 4.093 4.340 0.002 0.000 0.204 131 Q C 1.870 177.868 176.000 -0.003 0.000 0.982 131 Q CA 2.022 57.837 55.803 0.020 0.000 0.850 131 Q CB -0.134 28.669 28.738 0.109 0.000 0.901 131 Q HN 0.806 nan 8.270 nan 0.000 0.422 132 E N -0.046 120.160 120.200 0.010 0.000 2.152 132 E HA -0.107 4.244 4.350 0.002 0.000 0.192 132 E C 1.988 178.565 176.600 -0.039 0.000 0.983 132 E CA 0.753 57.147 56.400 -0.010 0.000 0.818 132 E CB 0.073 29.772 29.700 -0.000 0.000 0.758 132 E HN 0.377 nan 8.360 nan 0.000 0.467 133 L N 0.539 121.724 121.223 -0.064 0.000 2.156 133 L HA -0.094 4.247 4.340 0.002 0.000 0.208 133 L C 2.257 179.024 176.870 -0.173 0.000 1.095 133 L CA 0.715 55.492 54.840 -0.105 0.000 0.770 133 L CB -0.225 41.763 42.059 -0.120 0.000 0.914 133 L HN 0.183 nan 8.230 nan 0.000 0.439 134 I N 0.070 120.516 120.570 -0.208 0.000 2.233 134 I HA -0.149 4.022 4.170 0.002 0.000 0.243 134 I C 1.561 177.641 176.117 -0.061 0.000 1.093 134 I CA 0.720 61.878 61.300 -0.237 0.000 1.380 134 I CB -0.286 37.586 38.000 -0.215 0.000 1.067 134 I HN 0.293 nan 8.210 nan 0.000 0.413 135 A N 2.055 124.853 122.820 -0.038 0.000 2.791 135 A HA -0.251 4.070 4.320 0.002 0.000 0.292 135 A C 0.424 178.018 177.584 0.017 0.000 1.487 135 A CA 0.578 52.611 52.037 -0.006 0.000 0.760 135 A CB -2.257 16.740 19.000 -0.005 0.000 1.031 135 A HN 0.695 nan 8.150 nan 0.000 0.503 139 E N -0.014 120.127 120.200 -0.097 0.000 2.333 139 E HA -0.054 4.297 4.350 0.002 0.000 0.198 139 E C 0.057 176.386 176.600 -0.451 0.000 1.007 139 E CA 0.739 56.965 56.400 -0.290 0.000 0.845 139 E CB -0.219 29.234 29.700 -0.412 0.000 0.766 139 E HN 0.283 nan 8.360 nan 0.000 0.507 143 L N 1.902 123.088 121.223 -0.061 0.000 2.131 143 L HA 0.049 4.390 4.340 0.002 0.000 0.210 143 L C 2.294 179.052 176.870 -0.188 0.000 1.092 143 L CA 2.431 57.138 54.840 -0.221 0.000 0.759 143 L CB -0.447 41.478 42.059 -0.222 0.000 0.903 143 L HN 0.192 nan 8.230 nan 0.000 0.435 144 S N -1.713 113.949 115.700 -0.064 0.000 2.355 144 S HA -0.195 4.276 4.470 0.002 0.000 0.222 144 S C 1.938 176.537 174.600 -0.003 0.000 1.031 144 S CA 1.832 60.015 58.200 -0.029 0.000 0.993 144 S CB -0.512 62.693 63.200 0.009 0.000 0.859 144 S HN 0.613 nan 8.310 nan 0.000 0.453 145 T N 1.730 116.287 114.554 0.004 0.000 2.759 145 T HA -0.081 4.271 4.350 0.002 0.000 0.269 145 T C 1.954 176.676 174.700 0.036 0.000 1.042 145 T CA 1.403 63.515 62.100 0.020 0.000 1.140 145 T CB -0.310 68.569 68.868 0.019 0.000 0.864 145 T HN 0.384 nan 8.240 nan 0.000 0.455 146 R N 0.257 120.780 120.500 0.038 0.000 2.092 146 R HA -0.033 4.308 4.340 0.002 0.000 0.231 146 R C 2.348 178.743 176.300 0.158 0.000 1.119 146 R CA 0.875 57.038 56.100 0.106 0.000 0.970 146 R CB -0.321 30.065 30.300 0.144 0.000 0.864 146 R HN 0.243 nan 8.270 nan 0.000 0.440 147 V N 0.047 120.038 119.914 0.128 0.000 2.358 147 V HA -0.198 3.923 4.120 0.002 0.000 0.246 147 V C 2.079 178.216 176.094 0.071 0.000 1.047 147 V CA 1.983 64.367 62.300 0.140 0.000 1.035 147 V CB -0.182 31.696 31.823 0.092 0.000 0.658 147 V HN 0.347 nan 8.190 nan 0.000 0.452 148 S N -0.411 115.322 115.700 0.055 0.000 2.382 148 S HA -0.215 4.256 4.470 0.002 0.000 0.228 148 S C 2.175 176.798 174.600 0.038 0.000 1.027 148 S CA 1.755 59.983 58.200 0.047 0.000 0.991 148 S CB -0.334 62.891 63.200 0.042 0.000 0.823 148 S HN 0.559 nan 8.310 nan 0.000 0.469 149 S N 1.038 116.762 115.700 0.041 0.000 2.377 149 S HA 0.081 4.552 4.470 0.002 0.000 0.223 149 S C 1.894 176.505 174.600 0.019 0.000 1.030 149 S CA 0.826 59.045 58.200 0.032 0.000 0.970 149 S CB -0.296 62.929 63.200 0.041 0.000 0.830 149 S HN 0.437 nan 8.310 nan 0.000 0.473 150 M N 0.794 120.407 119.600 0.022 0.000 2.175 150 M HA -0.026 4.456 4.480 0.002 0.000 0.264 150 M C 1.997 178.269 176.300 -0.048 0.000 1.063 150 M CA 1.212 56.503 55.300 -0.015 0.000 1.119 150 M CB -0.492 32.094 32.600 -0.024 0.000 1.377 150 M HN 0.287 nan 8.290 nan 0.000 0.415 151 L N -0.222 120.974 121.223 -0.046 0.000 2.046 151 L HA -0.201 4.141 4.340 0.002 0.000 0.208 151 L C 2.511 179.363 176.870 -0.029 0.000 1.077 151 L CA 1.123 55.919 54.840 -0.074 0.000 0.747 151 L CB -0.558 41.474 42.059 -0.046 0.000 0.896 151 L HN 0.257 nan 8.230 nan 0.000 0.432 152 E N 0.320 120.519 120.200 -0.002 0.000 2.150 152 E HA -0.160 4.191 4.350 0.002 0.000 0.193 152 E C 2.049 178.647 176.600 -0.003 0.000 0.985 152 E CA 1.241 57.645 56.400 0.007 0.000 0.814 152 E CB 0.001 29.710 29.700 0.016 0.000 0.752 152 E HN 0.380 nan 8.360 nan 0.000 0.466 153 A N 0.654 123.466 122.820 -0.013 0.000 1.855 153 A HA -0.023 4.299 4.320 0.002 0.000 0.215 153 A C 1.421 178.989 177.584 -0.026 0.000 1.191 153 A CA 0.865 52.891 52.037 -0.018 0.000 0.613 153 A CB -0.647 18.339 19.000 -0.023 0.000 0.829 153 A HN 0.283 nan 8.150 nan 0.000 0.442 160 M N 0.000 119.603 119.600 0.006 0.000 2.572 160 M HA 0.000 4.481 4.480 0.002 0.000 0.227 160 M CA 0.000 55.303 55.300 0.004 0.000 0.988 160 M CB 0.000 32.602 32.600 0.003 0.000 1.302 160 M HN 0.000 nan 8.290 nan 0.000 0.411