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 2nu3_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 S N 4.057 119.730 115.700 -0.046 0.000 2.794 17 S HA 0.796 5.266 4.470 0.001 0.000 0.299 17 S C -0.089 174.441 174.600 -0.116 0.000 1.179 17 S CA -0.262 57.901 58.200 -0.063 0.000 0.838 17 S CB 1.315 64.476 63.200 -0.066 0.000 1.206 17 S HN 1.091 nan 8.310 nan 0.000 0.523 18 G N -0.287 108.424 108.800 -0.148 0.000 2.305 18 G HA2 0.503 4.464 3.960 0.001 0.000 0.243 18 G HA3 0.503 4.464 3.960 0.001 0.000 0.243 18 G C 0.751 175.530 174.900 -0.202 0.000 1.288 18 G CA 0.419 45.372 45.100 -0.245 0.000 0.901 18 G HN 1.900 nan 8.290 nan 0.000 0.516 30 A N 0.777 123.547 122.820 -0.084 0.000 2.445 30 A HA 0.625 4.946 4.320 0.001 0.000 0.242 30 A C 0.304 177.795 177.584 -0.155 0.000 1.075 30 A CA -0.024 51.918 52.037 -0.159 0.000 0.777 30 A CB -0.098 18.814 19.000 -0.147 0.000 1.013 30 A HN 0.497 nan 8.150 nan 0.000 0.493 31 I N -1.362 119.065 120.570 -0.238 0.000 2.686 31 I HA 0.714 4.885 4.170 0.001 0.000 0.295 31 I C -1.744 174.430 176.117 0.095 0.000 1.114 31 I CA -0.908 60.404 61.300 0.020 0.000 1.038 31 I CB 1.987 39.946 38.000 -0.068 0.000 1.238 31 I HN 0.529 nan 8.210 nan 0.000 0.420 32 Y N 3.312 123.921 120.300 0.516 0.000 2.376 32 Y HA 0.648 5.200 4.550 0.003 0.000 0.340 32 Y C 0.607 176.668 175.900 0.268 0.000 0.965 32 Y CA -0.519 57.809 58.100 0.380 0.000 1.078 32 Y CB 2.251 40.859 38.460 0.248 0.000 1.193 32 Y HN 0.815 nan 8.280 nan 0.000 0.452 33 S N 0.392 116.072 115.700 -0.034 0.000 2.776 33 S HA 0.704 5.175 4.470 0.001 0.000 0.306 33 S C 0.063 174.648 174.600 -0.027 0.000 1.114 33 S CA -0.595 57.298 58.200 -0.511 0.000 0.973 33 S CB 0.817 63.348 63.200 -1.115 0.000 1.250 33 S HN 0.663 nan 8.310 nan 0.000 0.549 40 G N 0.962 109.780 108.800 0.030 0.000 2.578 40 G HA2 0.631 4.592 3.960 0.001 0.000 0.302 40 G HA3 0.631 4.592 3.960 0.001 0.000 0.302 40 G C -2.006 172.955 174.900 0.102 0.000 1.243 40 G CA -0.584 44.559 45.100 0.072 0.000 0.843 40 G HN 0.503 nan 8.290 nan 0.000 0.486 41 R N -1.078 119.449 120.500 0.045 0.000 2.599 41 R HA 0.719 5.060 4.340 0.001 0.000 0.295 41 R C -0.934 175.346 176.300 -0.034 0.000 0.963 41 R CA -0.379 55.664 56.100 -0.095 0.000 0.883 41 R CB 1.506 31.634 30.300 -0.287 0.000 1.171 41 R HN 0.650 nan 8.270 nan 0.000 0.450 42 c N 0.531 119.122 118.600 -0.017 0.000 3.277 42 c HA 0.698 5.269 4.570 0.001 0.000 0.367 42 c C -0.581 173.439 174.090 -0.118 0.000 1.949 42 c CA -0.510 55.801 56.329 -0.030 0.000 1.428 42 c CB 2.304 44.822 42.510 0.013 0.000 2.409 42 c HN 0.869 nan 8.230 nan 0.000 0.460 43 S N 0.080 115.700 115.700 -0.133 0.000 2.566 43 S HA 0.619 5.090 4.470 0.001 0.000 0.298 43 S C -0.987 173.476 174.600 -0.228 0.000 1.083 43 S CA -0.366 57.735 58.200 -0.165 0.000 0.978 43 S CB 1.381 64.514 63.200 -0.111 0.000 1.073 43 S HN 0.590 nan 8.310 nan 0.000 0.491 44 L N 2.570 123.615 121.223 -0.297 0.000 2.416 44 L HA 0.454 4.795 4.340 0.001 0.000 0.272 44 L C 1.250 177.962 176.870 -0.263 0.000 1.161 44 L CA 0.247 54.854 54.840 -0.388 0.000 0.845 44 L CB 0.478 42.236 42.059 -0.501 0.000 1.119 44 L HN 0.876 nan 8.230 nan 0.000 0.464 45 G N 4.217 112.910 108.800 -0.178 0.000 2.624 45 G HA2 0.056 4.017 3.960 0.001 0.000 0.216 45 G HA3 0.056 4.017 3.960 0.001 0.000 0.216 45 G C -0.358 174.212 174.900 -0.550 0.000 1.274 45 G CA 0.085 45.014 45.100 -0.284 0.000 0.856 45 G HN 0.443 nan 8.290 nan 0.000 0.555 46 F N -0.219 119.766 119.950 0.060 0.000 2.588 46 F HA 0.466 4.994 4.527 0.001 0.000 0.310 46 F C -0.093 175.778 175.800 0.119 0.000 1.082 46 F CA -1.151 56.870 58.000 0.036 0.000 0.929 46 F CB 1.727 40.739 39.000 0.021 0.000 1.254 46 F HN -0.039 nan 8.300 nan 0.000 0.455 47 N N -0.135 118.734 118.700 0.282 0.000 2.364 47 N HA 0.097 4.838 4.740 0.001 0.000 0.264 47 N C 0.901 176.620 175.510 0.347 0.000 1.263 47 N CA 0.235 53.508 53.050 0.372 0.000 0.959 47 N CB 0.868 39.530 38.487 0.291 0.000 1.204 47 N HN 0.623 nan 8.380 nan 0.000 0.550 48 S N -1.674 113.953 115.700 -0.123 0.000 2.626 48 S HA -0.051 4.420 4.470 0.001 0.000 0.245 48 S C 0.483 174.997 174.600 -0.144 0.000 0.973 48 S CA 0.337 58.462 58.200 -0.126 0.000 0.959 48 S CB -0.659 62.523 63.200 -0.030 0.000 0.762 48 S HN 0.399 nan 8.310 nan 0.000 0.539 49 T N 2.446 116.889 114.554 -0.185 0.000 2.744 49 T HA 0.443 4.794 4.350 0.001 0.000 0.291 49 T C -0.855 173.660 174.700 -0.308 0.000 0.957 49 T CA -0.295 61.694 62.100 -0.186 0.000 1.002 49 T CB 0.275 69.066 68.868 -0.129 0.000 0.919 49 T HN 0.247 nan 8.240 nan 0.000 0.468 50 Y N 2.411 122.598 120.300 -0.188 0.000 2.361 50 Y HA 0.577 5.128 4.550 0.001 0.000 0.332 50 Y C -0.224 175.652 175.900 -0.040 0.000 1.101 50 Y CA -0.539 57.565 58.100 0.008 0.000 1.137 50 Y CB 1.038 39.515 38.460 0.028 0.000 1.207 50 Y HN 0.602 nan 8.280 nan 0.000 0.463 51 Y N 1.611 122.163 120.300 0.420 0.000 2.715 51 Y HA 0.598 5.149 4.550 0.002 0.000 0.331 51 Y C -1.015 175.024 175.900 0.232 0.000 1.197 51 Y CA -1.748 56.435 58.100 0.138 0.000 1.079 51 Y CB 1.652 40.077 38.460 -0.058 0.000 1.298 51 Y HN 0.407 nan 8.280 nan 0.000 0.477 52 F N -0.485 119.515 119.950 0.082 0.000 2.588 52 F HA 0.837 5.364 4.527 0.000 0.000 0.310 52 F C -2.061 173.715 175.800 -0.040 0.000 1.082 52 F CA -1.523 56.498 58.000 0.034 0.000 0.929 52 F CB 0.802 39.749 39.000 -0.088 0.000 1.254 52 F HN 0.242 nan 8.300 nan 0.000 0.455 53 L N 2.493 123.888 121.223 0.287 0.000 2.360 53 L HA 0.795 5.136 4.340 0.001 0.000 0.271 53 L C 0.260 177.253 176.870 0.204 0.000 1.057 53 L CA -0.492 54.457 54.840 0.182 0.000 0.803 53 L CB 1.852 44.057 42.059 0.243 0.000 1.207 53 L HN 1.025 nan 8.230 nan 0.000 0.445 54 T N 0.384 114.993 114.554 0.091 0.000 2.648 54 T HA 0.627 4.977 4.350 0.001 0.000 0.304 54 T C -1.285 173.409 174.700 -0.010 0.000 1.312 54 T CA -0.117 61.984 62.100 0.002 0.000 1.023 54 T CB 1.332 70.131 68.868 -0.115 0.000 1.612 54 T HN 0.669 nan 8.240 nan 0.000 0.487 55 A N 0.203 122.946 122.820 -0.128 0.000 2.425 55 A HA 0.548 4.869 4.320 0.001 0.000 0.249 55 A C 1.575 179.024 177.584 -0.225 0.000 1.084 55 A CA 0.453 52.361 52.037 -0.215 0.000 0.781 55 A CB -0.212 18.437 19.000 -0.585 0.000 1.019 55 A HN 1.114 nan 8.150 nan 0.000 0.490 56 G N 0.548 109.286 108.800 -0.103 0.000 2.422 56 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 56 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 56 G C 1.224 176.020 174.900 -0.174 0.000 1.140 56 G CA 1.188 46.276 45.100 -0.019 0.000 0.775 56 G HN 1.052 nan 8.290 nan 0.000 0.545 57 H N -0.971 117.781 119.070 -0.531 0.000 2.546 57 H HA 0.044 4.601 4.556 0.001 0.000 0.277 57 H C 1.921 177.068 175.328 -0.302 0.000 1.004 57 H CA 1.043 56.571 56.048 -0.867 0.000 1.231 57 H CB -0.589 28.243 29.762 -1.551 0.000 1.382 57 H HN 0.322 nan 8.280 nan 0.000 0.580 58 c N 1.395 119.758 118.600 -0.395 0.000 2.518 58 c HA -0.018 4.553 4.570 0.001 0.000 0.283 58 c C 2.960 177.214 174.090 0.274 0.000 1.351 58 c CA 1.111 57.435 56.329 -0.009 0.000 1.745 58 c CB -0.378 42.117 42.510 -0.024 0.000 2.107 58 c HN 0.809 nan 8.230 nan 0.000 0.502 59 T N -0.994 113.668 114.554 0.180 0.000 3.055 59 T HA -0.055 4.295 4.350 0.001 0.000 0.265 59 T C 0.394 175.208 174.700 0.190 0.000 1.111 59 T CA 0.748 63.024 62.100 0.293 0.000 1.118 59 T CB -0.323 68.636 68.868 0.152 0.000 0.909 59 T HN 0.518 nan 8.240 nan 0.000 0.501 63 A N 0.222 123.055 122.820 0.023 0.000 2.324 63 A HA 0.830 5.150 4.320 0.001 0.000 0.330 63 A C 1.044 178.592 177.584 -0.060 0.000 1.165 63 A CA 0.527 52.511 52.037 -0.089 0.000 0.813 63 A CB 1.330 20.227 19.000 -0.171 0.000 1.197 63 A HN 0.696 nan 8.150 nan 0.000 0.484 64 T N -1.390 113.077 114.554 -0.144 0.000 3.205 64 T HA 0.211 4.561 4.350 0.001 0.000 0.238 64 T C 0.708 175.307 174.700 -0.169 0.000 0.974 64 T CA 1.001 63.046 62.100 -0.091 0.000 1.246 64 T CB -0.389 68.442 68.868 -0.061 0.000 1.007 64 T HN 0.524 nan 8.240 nan 0.000 0.414 65 T N 1.676 116.028 114.554 -0.338 0.000 2.902 65 T HA 0.561 4.912 4.350 0.001 0.000 0.283 65 T C -1.570 172.617 174.700 -0.855 0.000 1.009 65 T CA -0.526 61.239 62.100 -0.557 0.000 1.051 65 T CB 1.021 69.414 68.868 -0.793 0.000 0.999 65 T HN 0.412 nan 8.240 nan 0.000 0.474 66 W N 1.300 122.283 121.300 -0.528 0.000 2.736 66 W HA 0.618 5.280 4.660 0.003 0.000 0.335 66 W C -0.830 175.504 176.519 -0.307 0.000 1.059 66 W CA -0.740 56.483 57.345 -0.202 0.000 1.226 66 W CB 1.240 30.742 29.460 0.069 0.000 1.416 66 W HN 0.480 nan 8.180 nan 0.000 0.505 67 W N 1.309 122.830 121.300 0.369 0.000 2.799 67 W HA 0.710 5.369 4.660 -0.002 0.000 0.349 67 W C 0.003 176.723 176.519 0.335 0.000 1.100 67 W CA -1.468 56.037 57.345 0.267 0.000 1.174 67 W CB 1.428 30.971 29.460 0.138 0.000 1.427 67 W HN 0.424 nan 8.180 nan 0.000 0.547 79 S N -0.835 114.229 115.700 -1.061 0.000 2.419 79 S HA -0.066 4.405 4.470 0.001 0.000 0.233 79 S C 1.666 175.952 174.600 -0.523 0.000 1.016 79 S CA 1.064 58.669 58.200 -0.991 0.000 0.974 79 S CB -0.552 62.346 63.200 -0.503 0.000 0.786 79 S HN 0.884 nan 8.310 nan 0.000 0.492 80 A N 0.971 123.567 122.820 -0.373 0.000 2.168 80 A HA 0.300 4.621 4.320 0.001 0.000 0.215 80 A C 1.133 178.500 177.584 -0.361 0.000 1.152 80 A CA 0.435 52.303 52.037 -0.282 0.000 0.716 80 A CB -0.493 18.401 19.000 -0.177 0.000 0.794 80 A HN 0.369 nan 8.150 nan 0.000 0.465 81 R N -1.313 118.912 120.500 -0.458 0.000 3.423 81 R HA -0.133 4.208 4.340 0.001 0.000 0.271 81 R C 0.939 177.009 176.300 -0.384 0.000 1.093 81 R CA 1.202 56.821 56.100 -0.803 0.000 0.730 81 R CB -2.787 26.703 30.300 -1.350 0.000 1.190 81 R HN 0.782 nan 8.270 nan 0.000 0.437 82 T N -7.015 107.500 114.554 -0.064 0.000 2.990 82 T HA 0.148 4.499 4.350 0.001 0.000 0.249 82 T C 0.706 175.519 174.700 0.189 0.000 1.039 82 T CA 0.509 62.642 62.100 0.055 0.000 1.036 82 T CB 0.605 69.474 68.868 0.002 0.000 0.994 82 T HN 0.113 nan 8.240 nan 0.000 0.489 83 T N 3.268 117.973 114.554 0.252 0.000 2.801 83 T HA 0.609 4.959 4.350 0.001 0.000 0.306 83 T C -0.211 174.698 174.700 0.348 0.000 1.020 83 T CA -0.506 61.740 62.100 0.244 0.000 0.948 83 T CB 1.352 70.323 68.868 0.171 0.000 0.962 83 T HN 0.145 nan 8.240 nan 0.000 0.465 84 V N 5.087 125.148 119.914 0.244 0.000 2.775 84 V HA 0.293 4.414 4.120 0.001 0.000 0.299 84 V C 1.077 177.223 176.094 0.086 0.000 1.062 84 V CA -0.250 62.071 62.300 0.036 0.000 1.063 84 V CB 1.175 32.970 31.823 -0.047 0.000 0.994 84 V HN 0.824 nan 8.190 nan 0.000 0.483 85 L N 1.955 123.217 121.223 0.065 0.000 2.453 85 L HA 0.601 4.942 4.340 0.001 0.000 0.190 85 L C 1.085 178.049 176.870 0.157 0.000 1.093 85 L CA 1.064 56.034 54.840 0.217 0.000 0.834 85 L CB 0.236 42.471 42.059 0.294 0.000 1.090 85 L HN 0.888 nan 8.230 nan 0.000 0.489 86 G N -0.747 108.076 108.800 0.037 0.000 2.348 86 G HA2 0.366 4.327 3.960 0.001 0.000 0.296 86 G HA3 0.366 4.327 3.960 0.001 0.000 0.296 86 G C -1.407 173.468 174.900 -0.042 0.000 1.258 86 G CA 0.153 45.233 45.100 -0.032 0.000 0.868 86 G HN 0.014 nan 8.290 nan 0.000 0.488 87 T N -2.136 112.385 114.554 -0.054 0.000 2.893 87 T HA 0.635 4.986 4.350 0.001 0.000 0.291 87 T C -0.067 174.633 174.700 -0.001 0.000 1.028 87 T CA -0.316 61.779 62.100 -0.008 0.000 0.995 87 T CB 1.548 70.391 68.868 -0.043 0.000 1.051 87 T HN 0.679 nan 8.240 nan 0.000 0.470 88 T N 2.621 117.228 114.554 0.089 0.000 2.871 88 T HA 0.160 4.511 4.350 0.001 0.000 0.296 88 T C 1.040 175.732 174.700 -0.013 0.000 0.998 88 T CA -0.141 61.989 62.100 0.050 0.000 1.162 88 T CB 0.522 69.480 68.868 0.150 0.000 0.947 88 T HN 0.728 nan 8.240 nan 0.000 0.536 89 S N 1.472 117.128 115.700 -0.074 0.000 2.526 89 S HA 0.440 4.911 4.470 0.001 0.000 0.220 89 S C 0.812 175.349 174.600 -0.105 0.000 1.017 89 S CA -0.045 58.115 58.200 -0.067 0.000 0.930 89 S CB 0.583 63.760 63.200 -0.037 0.000 0.856 89 S HN 1.019 nan 8.310 nan 0.000 0.497 90 G N 0.050 108.772 108.800 -0.130 0.000 2.667 90 G HA2 0.554 4.515 3.960 0.001 0.000 0.294 90 G HA3 0.554 4.515 3.960 0.001 0.000 0.294 90 G C -1.229 173.713 174.900 0.070 0.000 1.467 90 G CA -0.217 44.864 45.100 -0.033 0.000 0.852 90 G HN 0.091 nan 8.290 nan 0.000 0.521 100 N N -1.550 117.022 118.700 -0.213 0.000 1.712 100 N HA -0.116 4.624 4.740 0.001 0.000 0.212 100 N C 0.276 175.824 175.510 0.063 0.000 0.853 100 N CA 1.992 55.066 53.050 0.040 0.000 4.255 100 N CB -1.420 37.100 38.487 0.056 0.000 0.684 100 N HN 0.588 nan 8.380 nan 0.000 0.241 101 N N 1.121 119.813 118.700 -0.013 0.000 2.741 101 N HA 0.409 5.150 4.740 0.001 0.000 0.310 101 N C -1.072 174.488 175.510 0.084 0.000 1.295 101 N CA -0.147 52.901 53.050 -0.002 0.000 0.893 101 N CB 0.902 39.225 38.487 -0.273 0.000 1.247 101 N HN 0.230 nan 8.380 nan 0.000 0.596 102 D N -0.024 120.456 120.400 0.133 0.000 2.714 102 D HA 0.197 4.838 4.640 0.001 0.000 0.264 102 D C -1.651 174.787 176.300 0.231 0.000 1.231 102 D CA -0.194 53.971 54.000 0.276 0.000 0.802 102 D CB -0.279 40.770 40.800 0.414 0.000 1.319 102 D HN 0.448 nan 8.370 nan 0.000 0.528 103 Y N -0.953 119.458 120.300 0.184 0.000 2.571 103 Y HA 0.862 5.412 4.550 0.001 0.000 0.341 103 Y C -0.368 175.634 175.900 0.170 0.000 1.076 103 Y CA -1.364 56.825 58.100 0.149 0.000 1.029 103 Y CB 1.223 39.774 38.460 0.151 0.000 1.308 103 Y HN 0.063 nan 8.280 nan 0.000 0.461 104 G N 1.262 110.287 108.800 0.376 0.000 2.692 104 G HA2 0.643 4.604 3.960 0.001 0.000 0.291 104 G HA3 0.643 4.604 3.960 0.001 0.000 0.291 104 G C -2.394 172.548 174.900 0.071 0.000 1.423 104 G CA -1.005 44.232 45.100 0.229 0.000 0.843 104 G HN 1.034 nan 8.290 nan 0.000 0.486 105 I N 0.232 120.688 120.570 -0.189 0.000 2.686 105 I HA 0.695 4.866 4.170 0.001 0.000 0.295 105 I C -1.260 174.586 176.117 -0.451 0.000 1.114 105 I CA -1.006 60.046 61.300 -0.413 0.000 1.038 105 I CB 2.288 39.800 38.000 -0.813 0.000 1.238 105 I HN 0.327 nan 8.210 nan 0.000 0.420 106 V N 7.074 126.585 119.914 -0.672 0.000 2.487 106 V HA 0.487 4.607 4.120 0.001 0.000 0.298 106 V C -0.148 175.640 176.094 -0.510 0.000 1.028 106 V CA -0.686 61.166 62.300 -0.746 0.000 0.860 106 V CB 1.743 32.641 31.823 -1.543 0.000 0.991 106 V HN 0.707 nan 8.190 nan 0.000 0.427 107 R N 3.280 123.644 120.500 -0.228 0.000 2.265 107 R HA 0.354 4.695 4.340 0.001 0.000 0.314 107 R C -1.124 175.040 176.300 -0.228 0.000 1.053 107 R CA -0.450 55.495 56.100 -0.257 0.000 0.931 107 R CB 0.437 30.622 30.300 -0.191 0.000 1.024 107 R HN 0.634 nan 8.270 nan 0.000 0.457 108 Y N 2.406 122.607 120.300 -0.165 0.000 2.526 108 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 108 Y C 1.545 177.406 175.900 -0.064 0.000 1.156 108 Y CA 0.922 59.000 58.100 -0.037 0.000 1.419 108 Y CB 1.476 39.951 38.460 0.026 0.000 1.250 108 Y HN 0.729 nan 8.280 nan 0.000 0.540 109 T N -1.866 112.774 114.554 0.144 0.000 3.003 109 T HA 0.087 4.438 4.350 0.001 0.000 0.261 109 T C 0.293 175.036 174.700 0.072 0.000 1.003 109 T CA -0.412 61.724 62.100 0.061 0.000 0.917 109 T CB 0.018 68.893 68.868 0.011 0.000 1.084 109 T HN 0.426 nan 8.240 nan 0.000 0.522 110 N N 2.999 121.778 118.700 0.132 0.000 2.406 110 N HA 0.115 4.855 4.740 0.001 0.000 0.251 110 N C 1.284 176.807 175.510 0.022 0.000 1.069 110 N CA 0.380 53.484 53.050 0.090 0.000 0.947 110 N CB 1.728 40.299 38.487 0.140 0.000 1.111 110 N HN 0.423 nan 8.380 nan 0.000 0.497 111 T N -0.577 113.974 114.554 -0.006 0.000 2.985 111 T HA -0.112 4.238 4.350 0.001 0.000 0.266 111 T C 1.591 176.246 174.700 -0.076 0.000 1.076 111 T CA 1.618 63.691 62.100 -0.046 0.000 1.135 111 T CB -0.295 68.556 68.868 -0.028 0.000 0.890 111 T HN 0.542 nan 8.240 nan 0.000 0.480 112 T N -0.690 113.833 114.554 -0.052 0.000 3.040 112 T HA 0.346 4.697 4.350 0.001 0.000 0.252 112 T C 0.888 175.544 174.700 -0.073 0.000 1.064 112 T CA -0.527 61.539 62.100 -0.058 0.000 1.110 112 T CB -0.631 68.220 68.868 -0.028 0.000 0.921 112 T HN 0.449 nan 8.240 nan 0.000 0.480 113 I N 4.220 124.752 120.570 -0.062 0.000 2.752 113 I HA 0.159 4.330 4.170 0.001 0.000 0.289 113 I C -2.258 173.777 176.117 -0.137 0.000 1.197 113 I CA -2.243 59.020 61.300 -0.061 0.000 1.432 113 I CB 0.824 38.823 38.000 -0.001 0.000 1.359 113 I HN 0.085 nan 8.210 nan 0.000 0.571 114 P HA 0.104 nan 4.420 nan 0.000 0.268 114 P C -1.550 175.664 177.300 -0.144 0.000 1.204 114 P CA -0.029 62.999 63.100 -0.120 0.000 0.768 114 P CB 0.299 31.962 31.700 -0.063 0.000 0.842 115 K N 2.240 122.528 120.400 -0.188 0.000 2.533 115 K HA 0.230 4.551 4.320 0.001 0.000 0.207 115 K C -0.652 175.985 176.600 0.062 0.000 1.052 115 K CA -0.470 55.738 56.287 -0.132 0.000 1.030 115 K CB 0.352 32.629 32.500 -0.371 0.000 1.522 115 K HN 0.359 nan 8.250 nan 0.000 0.543 116 D N 1.007 121.425 120.400 0.030 0.000 2.455 116 D HA -0.009 4.632 4.640 0.001 0.000 0.241 116 D C 0.942 177.218 176.300 -0.040 0.000 1.138 116 D CA 0.249 54.266 54.000 0.028 0.000 0.877 116 D CB 1.269 42.062 40.800 -0.011 0.000 1.187 116 D HN 0.566 nan 8.370 nan 0.000 0.451 117 G N 1.269 109.995 108.800 -0.124 0.000 3.581 117 G HA2 0.281 4.242 3.960 0.001 0.000 0.255 117 G HA3 0.281 4.242 3.960 0.001 0.000 0.255 117 G C 0.409 175.202 174.900 -0.178 0.000 1.121 117 G CA -0.219 44.642 45.100 -0.400 0.000 1.739 117 G HN 0.505 nan 8.290 nan 0.000 0.646 118 T N -3.595 110.891 114.554 -0.114 0.000 2.804 118 T HA 0.613 4.964 4.350 0.001 0.000 0.290 118 T C -1.042 173.579 174.700 -0.132 0.000 1.099 118 T CA -0.790 61.246 62.100 -0.107 0.000 1.011 118 T CB 2.454 71.270 68.868 -0.088 0.000 1.291 118 T HN 0.041 nan 8.240 nan 0.000 0.523 119 V N 1.927 121.714 119.914 -0.212 0.000 2.305 119 V HA 0.653 4.773 4.120 0.001 0.000 0.275 119 V C 1.238 177.211 176.094 -0.201 0.000 1.020 119 V CA 0.452 62.582 62.300 -0.283 0.000 0.811 119 V CB -0.133 31.336 31.823 -0.589 0.000 1.031 119 V HN 1.602 nan 8.190 nan 0.000 0.439 120 G N 4.873 113.600 108.800 -0.122 0.000 2.556 120 G HA2 -0.221 3.739 3.960 0.001 0.000 0.283 120 G HA3 -0.221 3.739 3.960 0.001 0.000 0.283 120 G C 1.050 175.910 174.900 -0.067 0.000 1.177 120 G CA 0.475 45.532 45.100 -0.072 0.000 0.978 120 G HN 1.247 nan 8.290 nan 0.000 0.554 121 G N -0.106 108.665 108.800 -0.048 0.000 2.511 121 G HA2 0.272 4.233 3.960 0.001 0.000 0.217 121 G HA3 0.272 4.233 3.960 0.001 0.000 0.217 121 G C 0.958 175.825 174.900 -0.054 0.000 1.133 121 G CA 1.474 46.550 45.100 -0.039 0.000 0.792 121 G HN 0.911 nan 8.290 nan 0.000 0.539 122 Q N 1.560 121.308 119.800 -0.087 0.000 2.262 122 Q HA 0.164 4.505 4.340 0.001 0.000 0.272 122 Q C -0.559 175.368 176.000 -0.122 0.000 1.076 122 Q CA -0.272 55.467 55.803 -0.106 0.000 0.905 122 Q CB 0.423 29.059 28.738 -0.170 0.000 1.182 122 Q HN 0.155 nan 8.270 nan 0.000 0.390 123 D N 3.284 123.645 120.400 -0.065 0.000 2.414 123 D HA 0.143 4.783 4.640 0.001 0.000 0.242 123 D C -0.614 175.649 176.300 -0.061 0.000 1.129 123 D CA -0.015 53.952 54.000 -0.056 0.000 0.885 123 D CB 0.517 41.302 40.800 -0.025 0.000 1.198 123 D HN 0.451 nan 8.370 nan 0.000 0.437 124 I N 2.684 123.215 120.570 -0.066 0.000 2.436 124 I HA 0.142 4.313 4.170 0.001 0.000 0.289 124 I C 1.220 177.301 176.117 -0.060 0.000 1.010 124 I CA -0.351 60.914 61.300 -0.058 0.000 1.098 124 I CB 1.203 39.172 38.000 -0.051 0.000 1.266 124 I HN 0.566 nan 8.210 nan 0.000 0.434 125 T N 0.509 115.037 114.554 -0.043 0.000 3.004 125 T HA 0.313 4.664 4.350 0.001 0.000 0.266 125 T C 0.421 175.099 174.700 -0.037 0.000 0.986 125 T CA 0.278 62.360 62.100 -0.029 0.000 0.902 125 T CB 0.242 69.105 68.868 -0.009 0.000 1.118 125 T HN 0.628 nan 8.240 nan 0.000 0.522 126 S N -0.151 115.511 115.700 -0.064 0.000 2.655 126 S HA 0.791 5.262 4.470 0.001 0.000 0.266 126 S C -1.500 173.030 174.600 -0.117 0.000 1.149 126 S CA -0.650 57.507 58.200 -0.072 0.000 0.818 126 S CB 1.092 64.267 63.200 -0.043 0.000 1.130 126 S HN 0.936 nan 8.310 nan 0.000 0.476 127 A N 0.038 122.790 122.820 -0.114 0.000 2.380 127 A HA 1.050 5.371 4.320 0.001 0.000 0.315 127 A C -0.150 177.385 177.584 -0.082 0.000 1.101 127 A CA -0.469 51.484 52.037 -0.140 0.000 0.771 127 A CB 1.232 20.128 19.000 -0.173 0.000 1.287 127 A HN 2.201 nan 8.150 nan 0.000 0.436 128 A N 1.077 123.857 122.820 -0.067 0.000 2.593 128 A HA 0.726 5.047 4.320 0.001 0.000 0.290 128 A C -0.826 176.743 177.584 -0.026 0.000 1.126 128 A CA -0.815 51.199 52.037 -0.038 0.000 0.695 128 A CB 0.853 19.837 19.000 -0.026 0.000 1.290 128 A HN 0.852 nan 8.150 nan 0.000 0.414 129 N N 0.300 118.991 118.700 -0.014 0.000 2.498 129 N HA 0.536 5.277 4.740 0.001 0.000 0.287 129 N C 0.135 175.646 175.510 0.001 0.000 1.097 129 N CA 0.050 53.100 53.050 -0.001 0.000 0.973 129 N CB 1.585 40.074 38.487 0.003 0.000 1.153 129 N HN 0.932 nan 8.380 nan 0.000 0.472 130 A N 1.249 124.075 122.820 0.011 0.000 2.425 130 A HA 0.423 4.743 4.320 0.001 0.000 0.242 130 A C 0.286 177.875 177.584 0.008 0.000 1.077 130 A CA -0.047 51.993 52.037 0.005 0.000 0.781 130 A CB 0.035 19.045 19.000 0.015 0.000 1.020 130 A HN 0.663 nan 8.150 nan 0.000 0.494 131 T N -1.551 113.003 114.554 -0.000 0.000 2.903 131 T HA 0.539 4.890 4.350 0.001 0.000 0.299 131 T C -0.477 174.223 174.700 0.001 0.000 1.093 131 T CA -0.761 61.341 62.100 0.003 0.000 1.002 131 T CB 0.917 69.784 68.868 -0.002 0.000 1.127 131 T HN 0.623 nan 8.240 nan 0.000 0.488 132 V N 2.389 122.307 119.914 0.006 0.000 2.599 132 V HA 0.437 4.558 4.120 0.001 0.000 0.300 132 V C 1.763 177.854 176.094 -0.004 0.000 1.034 132 V CA 1.643 63.945 62.300 0.004 0.000 1.115 132 V CB 0.054 31.883 31.823 0.010 0.000 0.934 132 V HN 1.563 nan 8.190 nan 0.000 0.485 133 G N 4.117 112.911 108.800 -0.010 0.000 2.194 133 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 133 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 133 G C 0.287 175.173 174.900 -0.023 0.000 0.987 133 G CA 0.199 45.291 45.100 -0.015 0.000 0.635 133 G HN 0.674 nan 8.290 nan 0.000 0.520 134 M N 1.830 121.414 119.600 -0.027 0.000 2.238 134 M HA 0.549 5.030 4.480 0.001 0.000 0.350 134 M C 0.801 177.068 176.300 -0.055 0.000 1.321 134 M CA 0.428 55.706 55.300 -0.037 0.000 1.097 134 M CB 0.588 33.165 32.600 -0.038 0.000 1.713 134 M HN 0.731 nan 8.290 nan 0.000 0.455 135 A N 5.828 128.613 122.820 -0.058 0.000 2.362 135 A HA 0.574 4.895 4.320 0.001 0.000 0.276 135 A C -0.492 177.023 177.584 -0.115 0.000 1.153 135 A CA -0.567 51.425 52.037 -0.076 0.000 0.813 135 A CB 0.016 18.979 19.000 -0.062 0.000 1.081 135 A HN 0.870 nan 8.150 nan 0.000 0.507 136 V N 0.069 119.890 119.914 -0.154 0.000 3.141 136 V HA 0.967 5.088 4.120 0.001 0.000 0.312 136 V C -0.264 175.647 176.094 -0.305 0.000 1.157 136 V CA -0.615 61.542 62.300 -0.240 0.000 1.041 136 V CB 1.718 33.385 31.823 -0.261 0.000 1.071 136 V HN 0.782 nan 8.190 nan 0.000 0.441 137 T N 1.622 115.883 114.554 -0.489 0.000 2.933 137 T HA 0.636 4.987 4.350 0.001 0.000 0.305 137 T C -0.849 173.583 174.700 -0.447 0.000 1.092 137 T CA -0.557 61.230 62.100 -0.522 0.000 1.008 137 T CB 1.941 70.272 68.868 -0.895 0.000 1.102 137 T HN 1.021 nan 8.240 nan 0.000 0.469 138 R N 1.555 121.978 120.500 -0.128 0.000 2.740 138 R HA 0.725 5.066 4.340 0.001 0.000 0.282 138 R C -1.046 175.355 176.300 0.168 0.000 0.969 138 R CA -0.902 55.240 56.100 0.069 0.000 0.918 138 R CB 1.609 32.021 30.300 0.188 0.000 1.175 138 R HN 0.625 nan 8.270 nan 0.000 0.464 139 R N 1.882 122.499 120.500 0.195 0.000 2.561 139 R HA 0.543 4.884 4.340 0.001 0.000 0.297 139 R C -1.389 174.958 176.300 0.080 0.000 0.969 139 R CA -0.539 55.648 56.100 0.145 0.000 0.879 139 R CB 2.114 32.491 30.300 0.128 0.000 1.178 139 R HN 0.827 nan 8.270 nan 0.000 0.445 140 G N -0.039 108.805 108.800 0.072 0.000 2.672 140 G HA2 0.211 4.171 3.960 0.001 0.000 0.292 140 G HA3 0.211 4.171 3.960 0.001 0.000 0.292 140 G C 0.258 175.168 174.900 0.016 0.000 1.375 140 G CA -0.395 44.723 45.100 0.030 0.000 0.890 140 G HN 0.595 nan 8.290 nan 0.000 0.476 141 S N -0.828 114.862 115.700 -0.017 0.000 2.481 141 S HA -0.034 4.437 4.470 0.001 0.000 0.231 141 S C 1.660 176.261 174.600 0.002 0.000 0.996 141 S CA 1.890 60.077 58.200 -0.020 0.000 0.942 141 S CB -0.013 63.149 63.200 -0.064 0.000 0.768 141 S HN 0.428 nan 8.310 nan 0.000 0.520 142 T N 1.960 116.520 114.554 0.009 0.000 2.988 142 T HA 0.141 4.492 4.350 0.001 0.000 0.240 142 T C 1.162 175.887 174.700 0.042 0.000 1.014 142 T CA 1.175 63.286 62.100 0.019 0.000 1.155 142 T CB -0.235 68.637 68.868 0.006 0.000 0.872 142 T HN 0.768 nan 8.240 nan 0.000 0.440 157 T N 1.691 116.282 114.554 0.062 0.000 2.767 157 T HA 0.713 5.064 4.350 0.001 0.000 0.284 157 T C -0.954 173.650 174.700 -0.160 0.000 0.973 157 T CA -0.146 61.974 62.100 0.034 0.000 0.996 157 T CB 0.678 69.551 68.868 0.008 0.000 0.927 157 T HN 0.444 nan 8.240 nan 0.000 0.456 158 H N 0.782 119.860 119.070 0.014 0.000 2.851 158 H HA 0.541 5.098 4.556 0.001 0.000 0.372 158 H C -0.631 174.673 175.328 -0.039 0.000 1.158 158 H CA -0.716 55.330 56.048 -0.003 0.000 1.159 158 H CB 2.336 32.108 29.762 0.016 0.000 1.757 158 H HN 0.498 nan 8.280 nan 0.000 0.546 159 S N 0.010 115.740 115.700 0.050 0.000 2.689 159 S HA 0.850 5.321 4.470 0.001 0.000 0.306 159 S C 0.258 174.851 174.600 -0.011 0.000 1.104 159 S CA -0.188 57.994 58.200 -0.030 0.000 0.973 159 S CB 2.485 65.643 63.200 -0.070 0.000 1.121 159 S HN 0.935 nan 8.310 nan 0.000 0.523 160 G N 0.310 109.079 108.800 -0.051 0.000 2.364 160 G HA2 0.518 4.478 3.960 0.001 0.000 0.286 160 G HA3 0.518 4.478 3.960 0.001 0.000 0.286 160 G C -1.704 173.160 174.900 -0.061 0.000 1.241 160 G CA -0.515 44.562 45.100 -0.037 0.000 0.887 160 G HN 0.724 nan 8.290 nan 0.000 0.484 161 S N -1.499 114.171 115.700 -0.050 0.000 2.595 161 S HA 0.669 5.140 4.470 0.001 0.000 0.281 161 S C -0.550 174.019 174.600 -0.051 0.000 1.117 161 S CA -0.546 57.621 58.200 -0.054 0.000 0.873 161 S CB 1.975 65.153 63.200 -0.037 0.000 1.108 161 S HN 0.827 nan 8.310 nan 0.000 0.477 162 V N 2.753 122.638 119.914 -0.050 0.000 2.455 162 V HA 0.217 4.338 4.120 0.001 0.000 0.273 162 V C 1.459 177.543 176.094 -0.016 0.000 1.045 162 V CA 0.338 62.619 62.300 -0.032 0.000 0.976 162 V CB 0.627 32.435 31.823 -0.026 0.000 0.993 162 V HN 1.186 nan 8.190 nan 0.000 0.475 163 T N 1.217 115.763 114.554 -0.013 0.000 3.014 163 T HA 0.609 4.960 4.350 0.001 0.000 0.250 163 T C 0.396 175.103 174.700 0.012 0.000 1.060 163 T CA 0.490 62.585 62.100 -0.008 0.000 1.040 163 T CB 0.521 69.376 68.868 -0.022 0.000 0.971 163 T HN 1.047 nan 8.240 nan 0.000 0.497 164 A N 0.308 123.145 122.820 0.028 0.000 2.586 164 A HA 0.710 5.031 4.320 0.001 0.000 0.291 164 A C -1.861 175.772 177.584 0.082 0.000 1.062 164 A CA -1.016 51.054 52.037 0.054 0.000 0.666 164 A CB 0.700 19.741 19.000 0.069 0.000 1.281 164 A HN 0.294 nan 8.150 nan 0.000 0.421 165 L N 0.659 121.932 121.223 0.084 0.000 2.279 165 L HA 0.582 4.922 4.340 0.001 0.000 0.262 165 L C 1.080 178.014 176.870 0.107 0.000 1.019 165 L CA -0.823 54.076 54.840 0.098 0.000 0.823 165 L CB 1.540 43.641 42.059 0.070 0.000 1.358 165 L HN 1.026 nan 8.230 nan 0.000 0.432 166 N N 0.599 119.367 118.700 0.115 0.000 2.721 166 N HA -0.186 4.555 4.740 0.001 0.000 0.249 166 N C -0.350 175.227 175.510 0.112 0.000 1.072 166 N CA 0.305 53.420 53.050 0.108 0.000 0.710 166 N CB -0.049 38.486 38.487 0.079 0.000 0.993 166 N HN 0.753 nan 8.380 nan 0.000 0.547 167 A N 0.222 123.125 122.820 0.138 0.000 2.340 167 A HA 0.502 4.823 4.320 0.001 0.000 0.268 167 A C 0.374 177.959 177.584 0.001 0.000 1.100 167 A CA 0.241 52.346 52.037 0.113 0.000 0.803 167 A CB 0.828 19.983 19.000 0.258 0.000 1.043 167 A HN 0.287 nan 8.150 nan 0.000 0.488 168 T N 1.540 116.046 114.554 -0.080 0.000 2.794 168 T HA 0.524 4.875 4.350 0.001 0.000 0.280 168 T C -0.516 173.923 174.700 -0.436 0.000 0.987 168 T CA -0.220 61.753 62.100 -0.211 0.000 0.993 168 T CB 0.955 69.768 68.868 -0.091 0.000 0.939 168 T HN 0.457 nan 8.240 nan 0.000 0.449 169 V N 4.150 123.686 119.914 -0.630 0.000 2.487 169 V HA 0.482 4.602 4.120 0.001 0.000 0.298 169 V C -0.132 175.475 176.094 -0.811 0.000 1.028 169 V CA -1.096 60.690 62.300 -0.855 0.000 0.860 169 V CB 1.695 32.814 31.823 -1.174 0.000 0.991 169 V HN 0.752 nan 8.190 nan 0.000 0.427 170 N N 2.918 121.239 118.700 -0.631 0.000 2.457 170 N HA 0.319 5.059 4.740 0.001 0.000 0.250 170 N C -0.247 175.025 175.510 -0.396 0.000 0.982 170 N CA -0.393 52.387 53.050 -0.451 0.000 0.941 170 N CB 0.913 39.240 38.487 -0.265 0.000 1.120 170 N HN 0.552 nan 8.380 nan 0.000 0.505 171 Y N 2.211 122.431 120.300 -0.133 0.000 2.466 171 Y HA 0.322 4.874 4.550 0.002 0.000 0.272 171 Y C 1.650 177.517 175.900 -0.056 0.000 1.169 171 Y CA 0.399 58.453 58.100 -0.076 0.000 1.285 171 Y CB -0.277 38.170 38.460 -0.021 0.000 1.078 171 Y HN 0.715 nan 8.280 nan 0.000 0.523 172 G N -0.732 108.089 108.800 0.036 0.000 2.746 172 G HA2 0.180 4.140 3.960 0.001 0.000 0.685 172 G HA3 0.180 4.140 3.960 0.001 0.000 0.685 172 G C 0.673 175.586 174.900 0.022 0.000 1.350 172 G CA -0.373 44.736 45.100 0.016 0.000 0.837 172 G HN 0.996 nan 8.290 nan 0.000 0.564 173 G N -1.108 107.696 108.800 0.007 0.000 2.187 173 G HA2 0.349 4.310 3.960 0.001 0.000 0.261 173 G HA3 0.349 4.310 3.960 0.001 0.000 0.261 173 G C 1.960 176.856 174.900 -0.007 0.000 1.000 173 G CA 1.119 46.223 45.100 0.007 0.000 0.718 173 G HN 3.176 nan 8.290 nan 0.000 0.519 174 G N -1.283 107.502 108.800 -0.025 0.000 2.157 174 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 174 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 174 G C -0.048 174.802 174.900 -0.083 0.000 0.979 174 G CA 0.513 45.587 45.100 -0.043 0.000 0.650 174 G HN 0.800 nan 8.290 nan 0.000 0.529 175 D N 1.130 121.486 120.400 -0.075 0.000 2.522 175 D HA 0.457 5.098 4.640 0.001 0.000 0.218 175 D C 0.253 176.452 176.300 -0.169 0.000 1.149 175 D CA 0.141 54.057 54.000 -0.140 0.000 0.981 175 D CB 1.154 41.967 40.800 0.022 0.000 1.041 175 D HN 0.189 nan 8.370 nan 0.000 0.518 176 V N 1.864 121.609 119.914 -0.281 0.000 2.459 176 V HA 0.435 4.555 4.120 0.001 0.000 0.295 176 V C 0.410 176.143 176.094 -0.602 0.000 1.029 176 V CA -0.946 61.082 62.300 -0.453 0.000 0.874 176 V CB 1.978 33.517 31.823 -0.473 0.000 0.985 176 V HN 0.247 nan 8.190 nan 0.000 0.438 177 V N 2.509 122.040 119.914 -0.639 0.000 2.715 177 V HA 0.763 4.884 4.120 0.001 0.000 0.310 177 V C -1.315 174.422 176.094 -0.594 0.000 1.054 177 V CA -0.676 61.357 62.300 -0.444 0.000 0.928 177 V CB 1.606 33.384 31.823 -0.074 0.000 1.007 177 V HN 0.672 nan 8.190 nan 0.000 0.437 178 Y N 1.351 121.624 120.300 -0.046 0.000 2.598 178 Y HA 0.786 5.337 4.550 0.001 0.000 0.340 178 Y C 1.217 177.128 175.900 0.019 0.000 1.038 178 Y CA -0.142 57.938 58.100 -0.034 0.000 1.100 178 Y CB 2.037 40.477 38.460 -0.032 0.000 1.281 178 Y HN 1.186 nan 8.280 nan 0.000 0.488 179 G N 1.215 110.134 108.800 0.198 0.000 2.221 179 G HA2 -0.223 3.738 3.960 0.001 0.000 0.265 179 G HA3 -0.223 3.738 3.960 0.001 0.000 0.265 179 G C -0.315 174.680 174.900 0.159 0.000 1.041 179 G CA -0.286 44.906 45.100 0.154 0.000 0.807 179 G HN 0.257 nan 8.290 nan 0.000 0.502 180 M N -0.315 119.381 119.600 0.159 0.000 2.288 180 M HA 0.480 4.961 4.480 0.001 0.000 0.334 180 M C 1.011 177.477 176.300 0.277 0.000 1.150 180 M CA -0.933 54.502 55.300 0.226 0.000 1.118 180 M CB 0.725 33.453 32.600 0.213 0.000 1.501 180 M HN 0.093 nan 8.290 nan 0.000 0.462 181 I N 1.909 122.670 120.570 0.318 0.000 2.325 181 I HA 0.282 4.453 4.170 0.001 0.000 0.291 181 I C 0.625 176.929 176.117 0.312 0.000 1.019 181 I CA -0.285 61.181 61.300 0.276 0.000 1.302 181 I CB 0.597 38.748 38.000 0.252 0.000 1.401 181 I HN 0.541 nan 8.210 nan 0.000 0.485 182 R N 5.135 125.741 120.500 0.178 0.000 2.368 182 R HA 0.606 4.947 4.340 0.001 0.000 0.302 182 R C -0.546 175.719 176.300 -0.059 0.000 1.002 182 R CA -0.201 55.856 56.100 -0.072 0.000 0.929 182 R CB 1.409 31.674 30.300 -0.058 0.000 1.073 182 R HN 0.833 nan 8.270 nan 0.000 0.464 183 T N 0.224 114.708 114.554 -0.117 0.000 2.812 183 T HA 0.382 4.733 4.350 0.001 0.000 0.294 183 T C -0.678 173.980 174.700 -0.069 0.000 1.159 183 T CA -1.104 60.977 62.100 -0.031 0.000 1.008 183 T CB 1.452 70.368 68.868 0.080 0.000 1.289 183 T HN 0.693 nan 8.240 nan 0.000 0.514 191 c N 2.587 121.184 118.600 -0.005 0.000 2.574 191 c HA 0.786 5.357 4.570 0.001 0.000 0.335 191 c C -2.314 171.729 174.090 -0.077 0.000 1.493 191 c CA -1.719 54.568 56.329 -0.070 0.000 2.217 191 c CB 0.263 42.685 42.510 -0.147 0.000 2.056 191 c HN 0.675 nan 8.230 nan 0.000 0.607 192 P HA 0.417 nan 4.420 nan 0.000 0.276 192 P C 0.815 178.108 177.300 -0.012 0.000 1.243 192 P CA 2.040 65.129 63.100 -0.018 0.000 0.768 192 P CB 0.648 32.338 31.700 -0.016 0.000 0.856 193 G N 3.290 112.083 108.800 -0.011 0.000 2.278 193 G HA2 -0.196 3.764 3.960 0.001 0.000 0.210 193 G HA3 -0.196 3.764 3.960 0.001 0.000 0.210 193 G C 0.844 175.728 174.900 -0.027 0.000 1.000 193 G CA -0.159 44.927 45.100 -0.023 0.000 0.635 193 G HN 0.440 nan 8.290 nan 0.000 0.495 194 D N 1.225 121.616 120.400 -0.014 0.000 2.347 194 D HA 0.216 4.856 4.640 0.001 0.000 0.213 194 D C 1.442 177.740 176.300 -0.005 0.000 0.985 194 D CA 0.752 54.748 54.000 -0.006 0.000 0.879 194 D CB 0.061 40.863 40.800 0.003 0.000 0.919 194 D HN 0.341 nan 8.370 nan 0.000 0.526 195 S N -0.636 115.068 115.700 0.005 0.000 2.573 195 S HA 0.245 4.715 4.470 0.001 0.000 0.297 195 S C 1.571 176.139 174.600 -0.053 0.000 1.280 195 S CA 0.925 59.137 58.200 0.021 0.000 1.061 195 S CB 0.653 63.930 63.200 0.129 0.000 0.812 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.534 111.302 108.800 -0.053 0.000 2.234 196 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 196 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 196 G C 0.473 175.348 174.900 -0.042 0.000 0.987 196 G CA 0.103 45.166 45.100 -0.062 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 1.058 109.843 108.800 -0.026 0.000 2.614 197 G HA2 0.508 4.469 3.960 0.001 0.000 0.239 197 G HA3 0.508 4.469 3.960 0.001 0.000 0.239 197 G C -1.582 173.300 174.900 -0.031 0.000 1.240 197 G CA 0.009 45.078 45.100 -0.051 0.000 0.842 197 G HN 0.379 nan 8.290 nan 0.000 0.584 198 P HA 0.236 nan 4.420 nan 0.000 0.278 198 P C -0.843 176.517 177.300 0.099 0.000 1.238 198 P CA -0.504 62.410 63.100 -0.309 0.000 0.794 198 P CB 1.735 32.897 31.700 -0.897 0.000 0.955 199 L N 5.351 126.689 121.223 0.192 0.000 2.305 199 L HA 0.519 4.860 4.340 0.001 0.000 0.284 199 L C -0.898 176.117 176.870 0.241 0.000 1.013 199 L CA -0.724 54.114 54.840 -0.003 0.000 0.819 199 L CB 0.568 42.330 42.059 -0.495 0.000 1.227 199 L HN 0.377 nan 8.230 nan 0.000 0.417 200 Y N 1.677 121.994 120.300 0.028 0.000 2.638 200 Y HA 0.820 5.371 4.550 0.001 0.000 0.339 200 Y C -0.851 175.050 175.900 0.002 0.000 1.084 200 Y CA -1.480 56.668 58.100 0.079 0.000 1.068 200 Y CB 1.656 40.214 38.460 0.162 0.000 1.294 200 Y HN 0.436 nan 8.280 nan 0.000 0.480 201 S N 1.645 117.404 115.700 0.099 0.000 2.620 201 S HA 0.622 5.093 4.470 0.001 0.000 0.244 201 S C -0.184 174.470 174.600 0.091 0.000 1.192 201 S CA 0.195 58.382 58.200 -0.021 0.000 1.148 201 S CB -0.430 62.748 63.200 -0.037 0.000 1.106 201 S HN 2.053 nan 8.310 nan 0.000 0.474 208 R N 1.571 122.118 120.500 0.078 0.000 2.265 208 R HA 0.808 5.149 4.340 0.001 0.000 0.319 208 R C 0.017 176.348 176.300 0.052 0.000 1.006 208 R CA -0.314 55.803 56.100 0.028 0.000 0.880 208 R CB 1.471 31.780 30.300 0.016 0.000 1.077 208 R HN 0.405 nan 8.270 nan 0.000 0.454 209 A N 4.206 126.964 122.820 -0.104 0.000 2.362 209 A HA 0.260 4.580 4.320 0.001 0.000 0.276 209 A C 0.746 178.262 177.584 -0.113 0.000 1.153 209 A CA -0.375 51.506 52.037 -0.259 0.000 0.813 209 A CB 0.215 18.582 19.000 -1.054 0.000 1.081 209 A HN 0.701 nan 8.150 nan 0.000 0.507 210 I N 1.400 122.016 120.570 0.077 0.000 3.443 210 I HA 0.270 4.440 4.170 0.001 0.000 0.277 210 I C 1.201 177.387 176.117 0.116 0.000 1.169 210 I CA 1.273 62.605 61.300 0.053 0.000 1.419 210 I CB -0.766 37.243 38.000 0.016 0.000 1.331 210 I HN 0.702 nan 8.210 nan 0.000 0.458 211 G N 1.192 110.138 108.800 0.244 0.000 2.606 211 G HA2 0.665 4.626 3.960 0.001 0.000 0.300 211 G HA3 0.665 4.626 3.960 0.001 0.000 0.300 211 G C -1.840 173.329 174.900 0.448 0.000 1.360 211 G CA -0.478 44.811 45.100 0.314 0.000 0.783 211 G HN -0.035 nan 8.290 nan 0.000 0.484 212 L N 0.654 122.147 121.223 0.450 0.000 2.362 212 L HA 0.450 4.791 4.340 0.001 0.000 0.275 212 L C 0.167 177.279 176.870 0.403 0.000 0.998 212 L CA -0.832 54.232 54.840 0.373 0.000 0.820 212 L CB 2.335 44.561 42.059 0.279 0.000 1.270 212 L HN 0.461 nan 8.230 nan 0.000 0.415 213 T N 0.638 115.379 114.554 0.311 0.000 2.867 213 T HA 0.003 4.354 4.350 0.001 0.000 0.297 213 T C 0.829 175.527 174.700 -0.005 0.000 0.989 213 T CA 0.289 62.384 62.100 -0.008 0.000 1.159 213 T CB 1.231 70.112 68.868 0.020 0.000 0.928 213 T HN 0.767 nan 8.240 nan 0.000 0.538 214 S N 2.150 117.813 115.700 -0.060 0.000 2.620 214 S HA 0.597 5.067 4.470 0.001 0.000 0.234 214 S C 0.852 175.508 174.600 0.093 0.000 1.064 214 S CA 0.664 58.958 58.200 0.156 0.000 0.920 214 S CB 0.067 63.425 63.200 0.262 0.000 0.826 214 S HN 1.101 nan 8.310 nan 0.000 0.557 215 G N -1.435 107.415 108.800 0.083 0.000 2.317 215 G HA2 0.509 4.470 3.960 0.001 0.000 0.293 215 G HA3 0.509 4.470 3.960 0.001 0.000 0.293 215 G C -0.218 174.839 174.900 0.262 0.000 1.287 215 G CA 0.002 45.170 45.100 0.112 0.000 0.850 215 G HN 1.270 nan 8.290 nan 0.000 0.515 216 G N -1.342 107.622 108.800 0.273 0.000 2.455 216 G HA2 0.731 4.691 3.960 0.001 0.000 0.223 216 G HA3 0.731 4.691 3.960 0.001 0.000 0.223 216 G C -0.313 174.693 174.900 0.177 0.000 1.226 216 G CA 1.022 46.319 45.100 0.328 0.000 0.948 216 G HN 2.267 nan 8.290 nan 0.000 0.478 217 S N -1.214 114.558 115.700 0.120 0.000 2.667 217 S HA 0.955 5.426 4.470 0.001 0.000 0.292 217 S C 0.629 175.245 174.600 0.027 0.000 1.126 217 S CA 0.544 58.785 58.200 0.069 0.000 0.881 217 S CB 1.486 64.731 63.200 0.075 0.000 1.132 217 S HN 2.885 nan 8.310 nan 0.000 0.492 218 G N 1.144 109.954 108.800 0.016 0.000 2.642 218 G HA2 0.088 4.049 3.960 0.001 0.000 0.231 218 G HA3 0.088 4.049 3.960 0.001 0.000 0.231 218 G C -0.737 174.155 174.900 -0.014 0.000 1.338 218 G CA 0.157 45.257 45.100 -0.000 0.000 0.883 218 G HN 1.973 nan 8.290 nan 0.000 0.570 219 N N -3.655 115.030 118.700 -0.025 0.000 3.277 219 N HA 0.503 5.244 4.740 0.001 0.000 0.278 219 N C 0.570 176.043 175.510 -0.062 0.000 1.544 219 N CA 0.120 53.144 53.050 -0.043 0.000 0.869 219 N CB 0.632 39.102 38.487 -0.030 0.000 1.584 219 N HN 0.817 nan 8.380 nan 0.000 0.564 220 c N -0.995 117.550 118.600 -0.092 0.000 2.481 220 c HA 0.190 4.761 4.570 0.001 0.000 0.275 220 c C 2.506 176.577 174.090 -0.031 0.000 1.419 220 c CA 0.880 57.137 56.329 -0.120 0.000 1.773 220 c CB -1.315 41.037 42.510 -0.263 0.000 1.862 220 c HN 0.796 nan 8.230 nan 0.000 0.530 221 S N 0.816 116.507 115.700 -0.015 0.000 2.356 221 S HA -0.069 4.402 4.470 0.001 0.000 0.219 221 S C 1.978 176.581 174.600 0.005 0.000 1.036 221 S CA 1.721 59.924 58.200 0.005 0.000 0.965 221 S CB -0.104 63.100 63.200 0.006 0.000 0.864 221 S HN 0.604 nan 8.310 nan 0.000 0.471 222 S N 0.449 116.148 115.700 -0.002 0.000 2.528 222 S HA 0.467 4.937 4.470 0.001 0.000 0.219 222 S C 0.866 175.465 174.600 -0.002 0.000 0.985 222 S CA 0.374 58.574 58.200 -0.000 0.000 0.914 222 S CB 0.024 63.224 63.200 -0.001 0.000 0.776 222 S HN 1.019 nan 8.310 nan 0.000 0.526 223 G N -0.227 108.568 108.800 -0.009 0.000 2.662 223 G HA2 0.379 4.339 3.960 0.001 0.000 0.686 223 G HA3 0.379 4.339 3.960 0.001 0.000 0.686 223 G C -0.363 174.527 174.900 -0.017 0.000 1.271 223 G CA -0.685 44.408 45.100 -0.011 0.000 0.816 223 G HN 0.877 nan 8.290 nan 0.000 0.608 224 G N -1.610 107.177 108.800 -0.021 0.000 2.489 224 G HA2 0.847 4.808 3.960 0.001 0.000 0.305 224 G HA3 0.847 4.808 3.960 0.001 0.000 0.305 224 G C -0.988 173.887 174.900 -0.041 0.000 1.311 224 G CA 0.640 45.726 45.100 -0.024 0.000 0.813 224 G HN 1.397 nan 8.290 nan 0.000 0.480 225 T N 1.024 115.542 114.554 -0.060 0.000 2.809 225 T HA 0.677 5.028 4.350 0.001 0.000 0.284 225 T C -0.609 173.966 174.700 -0.208 0.000 0.992 225 T CA -0.207 61.801 62.100 -0.154 0.000 0.957 225 T CB 1.511 70.273 68.868 -0.176 0.000 0.942 225 T HN 0.547 nan 8.240 nan 0.000 0.439 226 T N 3.441 117.848 114.554 -0.245 0.000 2.829 226 T HA 0.651 5.001 4.350 0.001 0.000 0.280 226 T C -0.795 173.664 174.700 -0.401 0.000 0.999 226 T CA -0.500 61.450 62.100 -0.250 0.000 0.983 226 T CB 0.650 69.406 68.868 -0.188 0.000 0.968 226 T HN 0.322 nan 8.240 nan 0.000 0.446 227 F N 2.020 121.841 119.950 -0.215 0.000 2.450 227 F HA 0.713 5.241 4.527 0.001 0.000 0.332 227 F C -0.385 175.217 175.800 -0.330 0.000 1.093 227 F CA -1.038 56.910 58.000 -0.087 0.000 1.003 227 F CB 1.114 40.107 39.000 -0.010 0.000 1.151 227 F HN 0.431 nan 8.300 nan 0.000 0.474 228 F N 0.440 120.558 119.950 0.280 0.000 2.563 228 F HA 0.435 4.962 4.527 0.001 0.000 0.316 228 F C -0.226 175.710 175.800 0.227 0.000 1.076 228 F CA -1.189 56.945 58.000 0.223 0.000 0.921 228 F CB 1.756 40.852 39.000 0.160 0.000 1.209 228 F HN 0.285 nan 8.300 nan 0.000 0.462 229 Q N 3.928 123.961 119.800 0.389 0.000 2.267 229 Q HA 0.416 4.756 4.340 0.001 0.000 0.255 229 Q C -2.783 173.395 176.000 0.297 0.000 0.923 229 Q CA -1.938 54.061 55.803 0.328 0.000 0.925 229 Q CB 1.361 30.303 28.738 0.340 0.000 1.195 229 Q HN 0.156 nan 8.270 nan 0.000 0.417 230 P HA -0.081 nan 4.420 nan 0.000 0.267 230 P C 0.083 177.453 177.300 0.116 0.000 1.209 230 P CA 0.048 63.242 63.100 0.157 0.000 0.763 230 P CB 1.012 32.781 31.700 0.116 0.000 0.816 231 V N 3.857 123.828 119.914 0.095 0.000 2.626 231 V HA -0.193 3.928 4.120 0.001 0.000 0.252 231 V C 1.993 178.048 176.094 -0.065 0.000 1.067 231 V CA 2.794 65.117 62.300 0.037 0.000 1.081 231 V CB -1.261 30.577 31.823 0.024 0.000 0.686 231 V HN 0.691 nan 8.190 nan 0.000 0.468 232 T N -2.379 112.141 114.554 -0.055 0.000 2.759 232 T HA -0.218 4.133 4.350 0.001 0.000 0.269 232 T C 1.704 176.335 174.700 -0.116 0.000 1.042 232 T CA 1.560 63.611 62.100 -0.081 0.000 1.140 232 T CB -0.433 68.405 68.868 -0.050 0.000 0.864 232 T HN 0.551 nan 8.240 nan 0.000 0.455 233 E N 2.072 122.207 120.200 -0.107 0.000 2.106 233 E HA 0.040 4.391 4.350 0.001 0.000 0.192 233 E C 2.158 178.500 176.600 -0.431 0.000 0.984 233 E CA 1.059 57.365 56.400 -0.157 0.000 0.806 233 E CB -0.466 29.224 29.700 -0.017 0.000 0.750 233 E HN 0.708 nan 8.360 nan 0.000 0.458 234 A N 1.191 123.658 122.820 -0.589 0.000 2.223 234 A HA 0.047 4.368 4.320 0.001 0.000 0.222 234 A C 1.609 178.877 177.584 -0.527 0.000 1.317 234 A CA 0.780 52.227 52.037 -0.983 0.000 0.985 234 A CB -0.640 17.969 19.000 -0.652 0.000 0.858 234 A HN 0.122 nan 8.150 nan 0.000 0.496 235 S N -1.083 114.503 115.700 -0.190 0.000 2.912 235 S HA -0.457 4.014 4.470 0.001 0.000 0.377 235 S C 2.040 176.529 174.600 -0.185 0.000 1.589 235 S CA 2.649 60.759 58.200 -0.150 0.000 1.063 235 S CB -1.066 62.059 63.200 -0.124 0.000 1.058 235 S HN 1.505 nan 8.310 nan 0.000 0.468 236 A N -0.800 121.823 122.820 -0.329 0.000 1.908 236 A HA -0.079 4.242 4.320 0.001 0.000 0.218 236 A C 1.681 179.074 177.584 -0.317 0.000 1.181 236 A CA 2.105 53.908 52.037 -0.389 0.000 0.627 236 A CB -0.678 17.939 19.000 -0.638 0.000 0.818 236 A HN 0.758 nan 8.150 nan 0.000 0.445 237 Y N -1.055 119.161 120.300 -0.140 0.000 2.457 237 Y HA 0.383 4.935 4.550 0.002 0.000 0.263 237 Y C 1.776 177.581 175.900 -0.158 0.000 1.164 237 Y CA -0.487 57.514 58.100 -0.165 0.000 1.274 237 Y CB -0.585 37.724 38.460 -0.253 0.000 1.097 237 Y HN 0.427 nan 8.280 nan 0.000 0.523 238 G N 1.119 109.916 108.800 -0.004 0.000 2.273 238 G HA2 -0.191 3.770 3.960 0.001 0.000 0.280 238 G HA3 -0.191 3.770 3.960 0.001 0.000 0.280 238 G C 0.035 174.925 174.900 -0.017 0.000 1.047 238 G CA 0.404 45.495 45.100 -0.016 0.000 0.869 238 G HN 0.442 nan 8.290 nan 0.000 0.502 239 V N -3.116 116.786 119.914 -0.020 0.000 3.103 239 V HA 1.024 5.144 4.120 0.001 0.000 0.318 239 V C 0.222 176.320 176.094 0.007 0.000 1.114 239 V CA -0.115 62.182 62.300 -0.005 0.000 1.020 239 V CB 2.041 33.853 31.823 -0.018 0.000 1.085 239 V HN 1.600 nan 8.190 nan 0.000 0.446 240 S N 0.081 115.807 115.700 0.042 0.000 2.588 240 S HA 0.798 5.269 4.470 0.001 0.000 0.275 240 S C -0.402 174.259 174.600 0.103 0.000 1.130 240 S CA -0.226 57.997 58.200 0.038 0.000 0.855 240 S CB 1.217 64.431 63.200 0.025 0.000 1.116 240 S HN 2.189 nan 8.310 nan 0.000 0.472 241 V N 0.182 120.115 119.914 0.032 0.000 3.185 241 V HA 0.811 4.932 4.120 0.001 0.000 0.305 241 V C -0.392 175.777 176.094 0.125 0.000 1.090 241 V CA -0.294 62.012 62.300 0.010 0.000 1.107 241 V CB -0.286 31.447 31.823 -0.150 0.000 1.061 241 V HN 1.350 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.323 120.300 0.039 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 242 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758