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 3n59_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRREP AVYGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.597 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 L N 1.634 122.855 121.223 -0.004 0.000 2.272 3 L HA 0.679 5.019 4.340 0.001 0.000 0.289 3 L C -0.062 176.806 176.870 -0.002 0.000 1.032 3 L CA -0.864 53.975 54.840 -0.001 0.000 0.810 3 L CB 1.726 43.785 42.059 0.001 0.000 1.205 3 L HN 0.246 nan 8.230 nan 0.000 0.422 4 I N 3.720 124.289 120.570 -0.002 0.000 2.365 4 I HA 0.295 4.465 4.170 0.001 0.000 0.291 4 I C -0.317 175.798 176.117 -0.002 0.000 1.004 4 I CA -0.480 60.815 61.300 -0.007 0.000 1.311 4 I CB 1.607 39.600 38.000 -0.012 0.000 1.401 4 I HN 0.233 nan 8.210 nan 0.000 0.491 5 V N 6.471 126.382 119.914 -0.006 0.000 2.448 5 V HA 0.315 4.436 4.120 0.001 0.000 0.295 5 V C -0.188 175.896 176.094 -0.017 0.000 1.025 5 V CA -0.863 61.438 62.300 0.002 0.000 0.859 5 V CB 1.657 33.490 31.823 0.017 0.000 0.988 5 V HN 0.634 nan 8.190 nan 0.000 0.431 6 N N 3.487 122.177 118.700 -0.017 0.000 2.434 6 N HA 0.384 5.125 4.740 0.001 0.000 0.272 6 N C -0.706 174.789 175.510 -0.024 0.000 1.040 6 N CA -0.201 52.822 53.050 -0.045 0.000 0.956 6 N CB 2.218 40.677 38.487 -0.047 0.000 1.108 6 N HN 0.379 nan 8.380 nan 0.000 0.481 7 V N 4.400 124.286 119.914 -0.047 0.000 2.328 7 V HA 0.420 4.541 4.120 0.001 0.000 0.278 7 V C 0.324 176.406 176.094 -0.019 0.000 1.021 7 V CA -0.567 61.734 62.300 0.002 0.000 0.838 7 V CB 0.566 32.388 31.823 -0.003 0.000 0.999 7 V HN 0.477 nan 8.190 nan 0.000 0.447 8 I N 5.090 125.686 120.570 0.044 0.000 2.362 8 I HA 0.458 4.628 4.170 0.001 0.000 0.289 8 I C -0.306 175.893 176.117 0.135 0.000 0.994 8 I CA -0.364 60.983 61.300 0.078 0.000 1.158 8 I CB 1.535 39.612 38.000 0.129 0.000 1.315 8 I HN 0.485 nan 8.210 nan 0.000 0.451 9 N N 4.686 123.482 118.700 0.160 0.000 2.408 9 N HA 0.421 5.161 4.740 0.001 0.000 0.280 9 N C 0.121 175.707 175.510 0.127 0.000 1.002 9 N CA -0.176 52.969 53.050 0.158 0.000 0.907 9 N CB 2.402 41.009 38.487 0.201 0.000 1.161 9 N HN 0.763 nan 8.380 nan 0.000 0.488 10 G N 1.747 110.592 108.800 0.075 0.000 2.494 10 G HA2 0.321 4.281 3.960 0.001 0.000 0.270 10 G HA3 0.321 4.281 3.960 0.001 0.000 0.270 10 G C -2.519 172.388 174.900 0.011 0.000 1.423 10 G CA -1.018 44.106 45.100 0.041 0.000 1.055 10 G HN 0.281 nan 8.290 nan 0.000 0.536 11 P HA 0.034 nan 4.420 nan 0.000 0.263 11 P C 0.018 177.302 177.300 -0.026 0.000 1.175 11 P CA 0.504 63.595 63.100 -0.015 0.000 0.761 11 P CB 0.346 32.043 31.700 -0.005 0.000 0.794 12 N N 0.509 119.185 118.700 -0.041 0.000 2.965 12 N HA -0.179 4.562 4.740 0.001 0.000 0.232 12 N C 0.624 176.079 175.510 -0.092 0.000 0.913 12 N CA 0.904 53.920 53.050 -0.057 0.000 0.981 12 N CB -1.693 36.766 38.487 -0.046 0.000 1.077 12 N HN 0.355 nan 8.380 nan 0.000 0.589 13 L N 0.286 121.459 121.223 -0.083 0.000 2.492 13 L HA 0.128 4.468 4.340 0.001 0.000 0.223 13 L C 2.312 179.130 176.870 -0.087 0.000 1.132 13 L CA 1.108 55.910 54.840 -0.063 0.000 0.850 13 L CB -0.086 41.982 42.059 0.014 0.000 0.966 13 L HN 0.280 nan 8.230 nan 0.000 0.454 14 G N -0.564 108.121 108.800 -0.191 0.000 2.598 14 G HA2 -0.124 3.836 3.960 0.001 0.000 0.215 14 G HA3 -0.124 3.836 3.960 0.001 0.000 0.215 14 G C 1.542 176.386 174.900 -0.094 0.000 1.131 14 G CA -0.057 44.883 45.100 -0.266 0.000 0.785 14 G HN 0.144 nan 8.290 nan 0.000 0.539 15 R N -0.159 120.307 120.500 -0.058 0.000 2.317 15 R HA 0.253 4.594 4.340 0.001 0.000 0.208 15 R C 0.597 176.901 176.300 0.007 0.000 0.914 15 R CA -0.389 55.698 56.100 -0.021 0.000 1.060 15 R CB -0.364 29.923 30.300 -0.021 0.000 1.015 15 R HN 0.315 nan 8.270 nan 0.000 0.498 16 L N 0.139 121.373 121.223 0.019 0.000 2.543 16 L HA -0.057 4.283 4.340 0.001 0.000 0.285 16 L C 1.580 178.487 176.870 0.062 0.000 1.236 16 L CA 1.269 56.140 54.840 0.051 0.000 0.871 16 L CB 0.274 42.379 42.059 0.075 0.000 1.121 16 L HN 0.461 nan 8.230 nan 0.000 0.501 17 G N 2.451 111.296 108.800 0.075 0.000 3.178 17 G HA2 -0.228 3.732 3.960 0.001 0.000 0.200 17 G HA3 -0.228 3.732 3.960 0.001 0.000 0.200 17 G C 1.022 175.962 174.900 0.066 0.000 1.831 17 G CA 0.096 45.234 45.100 0.063 0.000 1.470 17 G HN 0.553 nan 8.290 nan 0.000 0.591 18 R N 1.075 121.611 120.500 0.060 0.000 2.265 18 R HA 0.204 4.544 4.340 0.001 0.000 0.194 18 R C 1.340 177.686 176.300 0.076 0.000 0.931 18 R CA 0.421 56.556 56.100 0.058 0.000 1.032 18 R CB 0.206 30.531 30.300 0.042 0.000 0.980 18 R HN 0.550 nan 8.270 nan 0.000 0.497 19 R N 1.947 122.503 120.500 0.093 0.000 2.316 19 R HA 0.050 4.390 4.340 0.001 0.000 0.314 19 R C -0.795 175.643 176.300 0.231 0.000 1.069 19 R CA -0.155 56.022 56.100 0.129 0.000 0.959 19 R CB 0.149 30.502 30.300 0.088 0.000 0.987 19 R HN -0.001 nan 8.270 nan 0.000 0.446 20 E N 3.045 123.360 120.200 0.192 0.000 2.024 20 E HA -0.194 4.156 4.350 0.001 0.000 0.163 20 E C -1.712 174.959 176.600 0.118 0.000 1.490 20 E CA -0.084 56.407 56.400 0.151 0.000 0.586 20 E CB -0.297 29.500 29.700 0.162 0.000 1.041 20 E HN 0.677 nan 8.360 nan 0.000 0.296 21 P HA -0.189 nan 4.420 nan 0.000 0.220 21 P C 1.103 178.416 177.300 0.022 0.000 1.148 21 P CA 1.523 64.665 63.100 0.070 0.000 0.803 21 P CB 0.245 31.977 31.700 0.053 0.000 0.782 22 A N -1.064 121.748 122.820 -0.013 0.000 2.167 22 A HA 0.130 4.450 4.320 0.001 0.000 0.214 22 A C 2.160 179.682 177.584 -0.103 0.000 1.151 22 A CA 1.703 53.714 52.037 -0.042 0.000 0.735 22 A CB -1.406 17.571 19.000 -0.038 0.000 0.802 22 A HN 0.195 nan 8.150 nan 0.000 0.467 23 V N -3.005 116.793 119.914 -0.193 0.000 2.908 23 V HA 0.167 4.287 4.120 0.001 0.000 0.240 23 V C 2.028 177.844 176.094 -0.462 0.000 1.117 23 V CA 1.227 63.268 62.300 -0.431 0.000 1.133 23 V CB -0.487 30.881 31.823 -0.758 0.000 0.857 23 V HN 0.400 nan 8.190 nan 0.000 0.478 24 Y N 0.415 120.742 120.300 0.045 0.000 2.444 24 Y HA 0.570 5.120 4.550 0.000 0.000 0.252 24 Y C 1.245 177.179 175.900 0.056 0.000 1.091 24 Y CA -0.188 57.948 58.100 0.060 0.000 1.276 24 Y CB 0.610 39.114 38.460 0.073 0.000 1.170 24 Y HN 0.590 nan 8.280 nan 0.000 0.517 25 G N -0.185 108.706 108.800 0.152 0.000 2.466 25 G HA2 0.085 4.045 3.960 0.001 0.000 0.316 25 G HA3 0.085 4.045 3.960 0.001 0.000 0.316 25 G C 0.510 175.467 174.900 0.096 0.000 1.270 25 G CA -0.440 44.722 45.100 0.103 0.000 0.982 25 G HN 0.492 nan 8.290 nan 0.000 0.506 26 G N -0.824 108.018 108.800 0.069 0.000 3.519 26 G HA2 0.494 4.455 3.960 0.001 0.000 0.269 26 G HA3 0.494 4.455 3.960 0.001 0.000 0.269 26 G C 0.444 175.373 174.900 0.047 0.000 1.028 26 G CA 1.204 46.337 45.100 0.056 0.000 0.809 26 G HN 0.989 nan 8.290 nan 0.000 0.521 27 T N 1.865 116.450 114.554 0.050 0.000 2.817 27 T HA 0.416 4.766 4.350 0.001 0.000 0.293 27 T C 0.394 175.113 174.700 0.031 0.000 0.964 27 T CA 0.050 62.169 62.100 0.031 0.000 1.085 27 T CB 1.549 70.430 68.868 0.022 0.000 0.921 27 T HN 0.013 nan 8.240 nan 0.000 0.502 28 T N 2.683 117.249 114.554 0.020 0.000 2.899 28 T HA 0.076 4.426 4.350 0.001 0.000 0.295 28 T C 1.493 176.205 174.700 0.020 0.000 1.033 28 T CA -0.581 61.539 62.100 0.033 0.000 1.084 28 T CB 0.735 69.620 68.868 0.028 0.000 0.979 28 T HN 0.686 nan 8.240 nan 0.000 0.532 29 H N 1.493 120.539 119.070 -0.039 0.000 2.387 29 H HA -0.115 4.442 4.556 0.001 0.000 0.299 29 H C 1.194 176.479 175.328 -0.072 0.000 1.090 29 H CA 1.703 57.711 56.048 -0.066 0.000 1.332 29 H CB 0.218 29.946 29.762 -0.057 0.000 1.386 29 H HN 0.573 nan 8.280 nan 0.000 0.516 30 D N 0.622 121.039 120.400 0.029 0.000 2.117 30 D HA -0.131 4.509 4.640 0.001 0.000 0.197 30 D C 2.065 178.317 176.300 -0.081 0.000 0.987 30 D CA 0.977 54.966 54.000 -0.019 0.000 0.829 30 D CB -0.171 40.638 40.800 0.014 0.000 0.961 30 D HN 0.603 nan 8.370 nan 0.000 0.460 31 E N 0.103 120.262 120.200 -0.069 0.000 2.150 31 E HA -0.133 4.217 4.350 0.001 0.000 0.193 31 E C 2.081 178.608 176.600 -0.123 0.000 0.985 31 E CA 0.161 56.517 56.400 -0.073 0.000 0.814 31 E CB -0.014 29.662 29.700 -0.041 0.000 0.752 31 E HN 0.103 nan 8.360 nan 0.000 0.466 32 L N 0.607 121.713 121.223 -0.195 0.000 2.046 32 L HA -0.151 4.189 4.340 0.001 0.000 0.208 32 L C 2.154 178.827 176.870 -0.329 0.000 1.077 32 L CA 1.318 55.980 54.840 -0.296 0.000 0.747 32 L CB -0.210 41.583 42.059 -0.443 0.000 0.896 32 L HN -0.060 nan 8.230 nan 0.000 0.432 33 V N 0.120 119.825 119.914 -0.348 0.000 2.343 33 V HA -0.289 3.831 4.120 0.001 0.000 0.247 33 V C 2.797 178.796 176.094 -0.158 0.000 1.051 33 V CA 1.629 63.772 62.300 -0.260 0.000 1.036 33 V CB -1.426 30.275 31.823 -0.203 0.000 0.654 33 V HN 0.610 nan 8.190 nan 0.000 0.451 34 A N -0.358 122.388 122.820 -0.124 0.000 1.902 34 A HA -0.141 4.179 4.320 0.001 0.000 0.217 34 A C 2.236 179.775 177.584 -0.075 0.000 1.181 34 A CA 1.741 53.729 52.037 -0.081 0.000 0.623 34 A CB -0.523 18.440 19.000 -0.061 0.000 0.818 34 A HN 0.482 nan 8.150 nan 0.000 0.443 35 L N -0.637 120.534 121.223 -0.086 0.000 2.046 35 L HA -0.173 4.168 4.340 0.001 0.000 0.208 35 L C 2.499 179.333 176.870 -0.061 0.000 1.077 35 L CA 1.311 56.112 54.840 -0.064 0.000 0.747 35 L CB -0.404 41.617 42.059 -0.062 0.000 0.896 35 L HN 0.390 nan 8.230 nan 0.000 0.432 36 I N -0.574 119.939 120.570 -0.094 0.000 2.202 36 I HA -0.273 3.898 4.170 0.001 0.000 0.242 36 I C 2.419 178.504 176.117 -0.054 0.000 1.091 36 I CA 1.300 62.556 61.300 -0.075 0.000 1.368 36 I CB -0.255 37.670 38.000 -0.126 0.000 1.058 36 I HN 0.266 nan 8.210 nan 0.000 0.410 37 E N 0.388 120.548 120.200 -0.067 0.000 2.110 37 E HA -0.273 4.077 4.350 0.001 0.000 0.193 37 E C 2.243 178.822 176.600 -0.035 0.000 0.988 37 E CA 1.061 57.430 56.400 -0.052 0.000 0.804 37 E CB -0.094 29.571 29.700 -0.058 0.000 0.745 37 E HN 0.333 nan 8.360 nan 0.000 0.458 38 R N 1.186 121.666 120.500 -0.034 0.000 2.070 38 R HA -0.199 4.141 4.340 0.001 0.000 0.233 38 R C 2.220 178.512 176.300 -0.014 0.000 1.137 38 R CA 1.809 57.896 56.100 -0.023 0.000 0.945 38 R CB -0.073 30.214 30.300 -0.022 0.000 0.845 38 R HN -0.040 nan 8.270 nan 0.000 0.430 39 E N 0.192 120.385 120.200 -0.012 0.000 2.110 39 E HA -0.139 4.211 4.350 0.001 0.000 0.193 39 E C 1.668 178.270 176.600 0.002 0.000 0.988 39 E CA 1.620 58.020 56.400 -0.000 0.000 0.804 39 E CB -0.190 29.515 29.700 0.009 0.000 0.745 39 E HN 0.484 nan 8.360 nan 0.000 0.458 40 A N 0.667 123.485 122.820 -0.003 0.000 1.898 40 A HA -0.027 4.294 4.320 0.001 0.000 0.216 40 A C 2.437 180.018 177.584 -0.004 0.000 1.181 40 A CA 1.907 53.943 52.037 -0.001 0.000 0.620 40 A CB -0.993 18.002 19.000 -0.008 0.000 0.819 40 A HN 0.386 nan 8.150 nan 0.000 0.442 41 A N -0.511 122.303 122.820 -0.009 0.000 1.933 41 A HA -0.143 4.177 4.320 0.001 0.000 0.218 41 A C 1.901 179.481 177.584 -0.006 0.000 1.175 41 A CA 1.940 53.971 52.037 -0.009 0.000 0.628 41 A CB -0.479 18.514 19.000 -0.012 0.000 0.814 41 A HN 0.548 nan 8.150 nan 0.000 0.444 42 E N -0.331 119.866 120.200 -0.004 0.000 2.160 42 E HA -0.105 4.246 4.350 0.001 0.000 0.195 42 E C 1.505 178.105 176.600 -0.001 0.000 0.991 42 E CA 1.052 57.451 56.400 -0.002 0.000 0.810 42 E CB -0.185 29.515 29.700 0.000 0.000 0.742 42 E HN 0.645 nan 8.360 nan 0.000 0.466 43 L N -1.662 119.561 121.223 0.001 0.000 2.607 43 L HA 0.282 4.622 4.340 0.001 0.000 0.228 43 L C 1.231 178.100 176.870 -0.002 0.000 1.123 43 L CA 0.276 55.117 54.840 0.002 0.000 0.890 43 L CB 0.391 42.455 42.059 0.009 0.000 1.103 43 L HN 0.298 nan 8.230 nan 0.000 0.468 44 G N 0.618 109.415 108.800 -0.004 0.000 2.137 44 G HA2 -0.239 3.721 3.960 0.001 0.000 0.237 44 G HA3 -0.239 3.721 3.960 0.001 0.000 0.237 44 G C -0.081 174.815 174.900 -0.005 0.000 1.002 44 G CA -0.089 45.007 45.100 -0.006 0.000 0.702 44 G HN 0.210 nan 8.290 nan 0.000 0.515 45 L N -0.956 120.264 121.223 -0.004 0.000 2.303 45 L HA 0.725 5.065 4.340 0.001 0.000 0.266 45 L C 0.389 177.254 176.870 -0.008 0.000 1.011 45 L CA -1.152 53.686 54.840 -0.003 0.000 0.818 45 L CB 1.994 44.055 42.059 0.004 0.000 1.326 45 L HN 0.051 nan 8.230 nan 0.000 0.435 46 K N 1.264 121.657 120.400 -0.011 0.000 2.339 46 K HA 0.672 4.993 4.320 0.001 0.000 0.264 46 K C -1.067 175.518 176.600 -0.024 0.000 0.986 46 K CA -0.445 55.831 56.287 -0.019 0.000 0.866 46 K CB 1.617 34.105 32.500 -0.019 0.000 1.103 46 K HN 0.687 nan 8.250 nan 0.000 0.441 47 A N 3.669 126.469 122.820 -0.032 0.000 2.276 47 A HA 0.434 4.755 4.320 0.001 0.000 0.316 47 A C -0.722 176.822 177.584 -0.066 0.000 1.229 47 A CA -0.653 51.359 52.037 -0.042 0.000 0.851 47 A CB 0.940 19.916 19.000 -0.040 0.000 1.165 47 A HN 0.469 nan 8.150 nan 0.000 0.513 48 V N 4.352 124.216 119.914 -0.083 0.000 2.311 48 V HA 0.276 4.396 4.120 0.001 0.000 0.275 48 V C -0.189 175.808 176.094 -0.161 0.000 1.022 48 V CA -0.426 61.800 62.300 -0.123 0.000 0.830 48 V CB 0.960 32.700 31.823 -0.138 0.000 1.012 48 V HN 0.596 nan 8.190 nan 0.000 0.452 49 V N 6.456 126.274 119.914 -0.160 0.000 2.370 49 V HA 0.581 4.702 4.120 0.001 0.000 0.279 49 V C 0.185 176.164 176.094 -0.191 0.000 1.029 49 V CA -0.553 61.648 62.300 -0.164 0.000 0.870 49 V CB 1.261 32.984 31.823 -0.167 0.000 0.984 49 V HN 0.826 nan 8.190 nan 0.000 0.451 50 R N 3.241 123.591 120.500 -0.248 0.000 2.673 50 R HA 0.558 4.898 4.340 0.001 0.000 0.281 50 R C -1.228 175.017 176.300 -0.092 0.000 0.991 50 R CA -0.738 55.139 56.100 -0.371 0.000 0.896 50 R CB 2.541 32.127 30.300 -1.191 0.000 1.201 50 R HN 0.634 nan 8.270 nan 0.000 0.457 51 Q N 1.662 121.511 119.800 0.081 0.000 2.375 51 Q HA 0.521 4.862 4.340 0.001 0.000 0.271 51 Q C -1.621 174.542 176.000 0.272 0.000 1.074 51 Q CA -0.262 55.626 55.803 0.141 0.000 0.808 51 Q CB 2.562 31.169 28.738 -0.219 0.000 1.327 51 Q HN 0.602 nan 8.270 nan 0.000 0.441 52 S N 2.271 118.101 115.700 0.217 0.000 2.536 52 S HA 0.326 4.797 4.470 0.001 0.000 0.271 52 S C -0.713 173.881 174.600 -0.010 0.000 1.134 52 S CA -0.470 57.771 58.200 0.069 0.000 0.897 52 S CB 1.121 64.260 63.200 -0.100 0.000 1.094 52 S HN 0.592 nan 8.310 nan 0.000 0.473 53 D N 1.642 122.018 120.400 -0.040 0.000 2.355 53 D HA 0.139 4.779 4.640 0.001 0.000 0.218 53 D C 0.383 176.646 176.300 -0.061 0.000 1.004 53 D CA 0.617 54.591 54.000 -0.044 0.000 0.880 53 D CB 0.389 41.166 40.800 -0.039 0.000 0.911 53 D HN 0.318 nan 8.370 nan 0.000 0.528 54 S N 0.261 115.903 115.700 -0.098 0.000 2.475 54 S HA 0.079 4.549 4.470 0.001 0.000 0.281 54 S C 1.104 175.616 174.600 -0.146 0.000 1.198 54 S CA -0.583 57.544 58.200 -0.121 0.000 1.063 54 S CB 1.608 64.719 63.200 -0.148 0.000 0.972 54 S HN 0.052 nan 8.310 nan 0.000 0.486 55 E N 4.288 124.421 120.200 -0.111 0.000 2.077 55 E HA -0.142 4.208 4.350 0.001 0.000 0.193 55 E C 1.998 178.508 176.600 -0.150 0.000 0.989 55 E CA 1.291 57.626 56.400 -0.110 0.000 0.800 55 E CB -0.235 29.419 29.700 -0.076 0.000 0.746 55 E HN 0.846 nan 8.360 nan 0.000 0.452 56 A N 0.837 123.569 122.820 -0.147 0.000 1.908 56 A HA -0.289 4.031 4.320 0.001 0.000 0.218 56 A C 2.131 179.559 177.584 -0.260 0.000 1.181 56 A CA 1.966 53.908 52.037 -0.158 0.000 0.627 56 A CB -0.719 18.209 19.000 -0.120 0.000 0.818 56 A HN 0.318 nan 8.150 nan 0.000 0.445 57 Q N -0.012 119.573 119.800 -0.360 0.000 2.084 57 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 57 Q C 1.834 177.322 176.000 -0.854 0.000 0.978 57 Q CA 1.771 57.177 55.803 -0.661 0.000 0.844 57 Q CB -0.537 27.759 28.738 -0.738 0.000 0.898 57 Q HN 0.667 nan 8.270 nan 0.000 0.426 58 L N -0.432 120.484 121.223 -0.512 0.000 2.017 58 L HA -0.184 4.156 4.340 0.001 0.000 0.208 58 L C 2.377 179.121 176.870 -0.210 0.000 1.073 58 L CA 1.035 55.730 54.840 -0.243 0.000 0.745 58 L CB -0.596 41.407 42.059 -0.093 0.000 0.894 58 L HN 0.254 nan 8.230 nan 0.000 0.432 59 L N -0.276 120.782 121.223 -0.275 0.000 2.042 59 L HA -0.272 4.069 4.340 0.001 0.000 0.210 59 L C 2.280 178.724 176.870 -0.710 0.000 1.076 59 L CA 1.530 56.120 54.840 -0.415 0.000 0.749 59 L CB -0.596 41.296 42.059 -0.277 0.000 0.893 59 L HN 0.306 nan 8.230 nan 0.000 0.432 60 D N -0.712 119.441 120.400 -0.412 0.000 2.097 60 D HA -0.223 4.417 4.640 0.001 0.000 0.195 60 D C 1.992 178.267 176.300 -0.041 0.000 0.989 60 D CA 1.238 55.121 54.000 -0.196 0.000 0.827 60 D CB -0.043 40.646 40.800 -0.185 0.000 0.966 60 D HN 0.197 nan 8.370 nan 0.000 0.456 61 W N 0.643 121.882 121.300 -0.102 0.000 2.363 61 W HA -0.077 4.584 4.660 0.001 0.000 0.296 61 W C 2.123 178.603 176.519 -0.065 0.000 1.212 61 W CA 0.164 57.474 57.345 -0.059 0.000 1.260 61 W CB -0.838 28.595 29.460 -0.046 0.000 1.131 61 W HN 0.134 nan 8.180 nan 0.000 0.530 62 I N -0.570 120.046 120.570 0.077 0.000 2.252 62 I HA -0.258 3.912 4.170 0.001 0.000 0.245 62 I C 2.069 178.220 176.117 0.056 0.000 1.102 62 I CA 1.543 62.853 61.300 0.016 0.000 1.385 62 I CB -1.607 36.353 38.000 -0.066 0.000 1.064 62 I HN 0.142 nan 8.210 nan 0.000 0.414 63 H N 0.559 119.672 119.070 0.072 0.000 2.319 63 H HA -0.200 4.356 4.556 0.001 0.000 0.299 63 H C 2.320 177.684 175.328 0.060 0.000 1.092 63 H CA 1.408 57.487 56.048 0.050 0.000 1.302 63 H CB -0.060 29.722 29.762 0.033 0.000 1.373 63 H HN 0.412 nan 8.280 nan 0.000 0.497 64 Q N 0.301 120.224 119.800 0.205 0.000 2.124 64 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 64 Q C 2.618 178.681 176.000 0.105 0.000 0.977 64 Q CA 1.047 56.937 55.803 0.146 0.000 0.850 64 Q CB -0.030 28.804 28.738 0.159 0.000 0.901 64 Q HN 0.499 nan 8.270 nan 0.000 0.429 65 A N 0.836 123.717 122.820 0.102 0.000 1.969 65 A HA -0.038 4.282 4.320 0.001 0.000 0.218 65 A C 2.228 179.852 177.584 0.067 0.000 1.169 65 A CA 1.370 53.449 52.037 0.070 0.000 0.635 65 A CB -0.560 18.478 19.000 0.062 0.000 0.810 65 A HN 0.384 nan 8.150 nan 0.000 0.445 66 A N 0.064 122.935 122.820 0.085 0.000 1.897 66 A HA -0.115 4.205 4.320 0.001 0.000 0.215 66 A C 1.750 179.371 177.584 0.061 0.000 1.181 66 A CA 1.703 53.785 52.037 0.076 0.000 0.620 66 A CB -0.452 18.606 19.000 0.097 0.000 0.821 66 A HN 0.412 nan 8.150 nan 0.000 0.443 67 D N 0.114 120.554 120.400 0.067 0.000 2.144 67 D HA 0.000 4.641 4.640 0.001 0.000 0.200 67 D C 1.974 178.298 176.300 0.040 0.000 0.978 67 D CA 1.474 55.503 54.000 0.049 0.000 0.833 67 D CB -0.271 40.560 40.800 0.051 0.000 0.961 67 D HN 0.424 nan 8.370 nan 0.000 0.470 68 A N 0.170 123.016 122.820 0.044 0.000 2.208 68 A HA 0.434 4.755 4.320 0.001 0.000 0.209 68 A C 1.354 178.955 177.584 0.029 0.000 1.161 68 A CA 1.007 53.064 52.037 0.033 0.000 0.782 68 A CB -0.128 18.891 19.000 0.032 0.000 0.816 68 A HN 0.222 nan 8.150 nan 0.000 0.477 69 A N -0.262 122.579 122.820 0.034 0.000 2.822 69 A HA -0.189 4.131 4.320 0.001 0.000 0.287 69 A C -0.040 177.562 177.584 0.030 0.000 1.479 69 A CA 1.250 53.306 52.037 0.032 0.000 0.779 69 A CB -2.318 16.698 19.000 0.027 0.000 1.022 69 A HN 0.673 nan 8.150 nan 0.000 0.532 70 E N -0.049 120.169 120.200 0.030 0.000 2.231 70 E HA 0.492 4.842 4.350 0.001 0.000 0.277 70 E C -2.461 174.157 176.600 0.030 0.000 0.999 70 E CA -2.294 54.121 56.400 0.025 0.000 0.827 70 E CB 0.796 30.506 29.700 0.017 0.000 1.101 70 E HN 0.334 nan 8.360 nan 0.000 0.393 71 P HA -0.016 nan 4.420 nan 0.000 0.268 71 P C -1.001 176.319 177.300 0.033 0.000 1.208 71 P CA -0.042 63.082 63.100 0.041 0.000 0.777 71 P CB 0.540 32.270 31.700 0.051 0.000 0.875 72 V N 3.684 123.619 119.914 0.034 0.000 2.588 72 V HA 0.388 4.508 4.120 0.001 0.000 0.304 72 V C 0.098 176.207 176.094 0.024 0.000 1.042 72 V CA -0.452 61.864 62.300 0.028 0.000 0.877 72 V CB 1.726 33.566 31.823 0.029 0.000 0.996 72 V HN 0.356 nan 8.190 nan 0.000 0.425 73 I N 5.664 126.251 120.570 0.029 0.000 2.328 73 I HA 0.428 4.598 4.170 0.001 0.000 0.287 73 I C -0.854 175.281 176.117 0.031 0.000 1.012 73 I CA -0.473 60.842 61.300 0.025 0.000 1.195 73 I CB 1.494 39.535 38.000 0.067 0.000 1.350 73 I HN 0.378 nan 8.210 nan 0.000 0.464 74 L N 7.737 128.948 121.223 -0.020 0.000 2.325 74 L HA 0.521 4.861 4.340 0.001 0.000 0.281 74 L C -0.686 176.126 176.870 -0.097 0.000 1.004 74 L CA -0.124 54.705 54.840 -0.020 0.000 0.823 74 L CB 1.367 43.414 42.059 -0.020 0.000 1.236 74 L HN 0.439 nan 8.230 nan 0.000 0.415 75 N N 3.774 122.447 118.700 -0.045 0.000 2.626 75 N HA 0.420 5.160 4.740 0.001 0.000 0.242 75 N C 0.245 175.719 175.510 -0.060 0.000 1.005 75 N CA 0.205 53.180 53.050 -0.125 0.000 0.905 75 N CB 1.748 40.224 38.487 -0.017 0.000 1.128 75 N HN 0.748 nan 8.380 nan 0.000 0.512 76 A N 2.142 124.899 122.820 -0.106 0.000 2.238 76 A HA 0.386 4.706 4.320 0.001 0.000 0.208 76 A C 1.397 178.965 177.584 -0.026 0.000 1.177 76 A CA 0.769 52.777 52.037 -0.048 0.000 0.804 76 A CB -0.795 18.171 19.000 -0.056 0.000 0.823 76 A HN 0.903 nan 8.150 nan 0.000 0.482 77 G N -0.740 108.047 108.800 -0.021 0.000 2.583 77 G HA2 -0.203 3.757 3.960 0.001 0.000 0.292 77 G HA3 -0.203 3.757 3.960 0.001 0.000 0.292 77 G C 1.369 176.309 174.900 0.066 0.000 1.203 77 G CA 0.415 45.536 45.100 0.036 0.000 0.987 77 G HN 1.283 nan 8.290 nan 0.000 0.554 78 G N -0.206 108.653 108.800 0.099 0.000 2.448 78 G HA2 0.098 4.058 3.960 0.001 0.000 0.219 78 G HA3 0.098 4.058 3.960 0.001 0.000 0.219 78 G C 1.859 176.820 174.900 0.102 0.000 1.127 78 G CA 1.340 46.540 45.100 0.166 0.000 0.766 78 G HN 0.795 nan 8.290 nan 0.000 0.552 79 L N 0.678 121.919 121.223 0.031 0.000 2.362 79 L HA -0.039 4.302 4.340 0.001 0.000 0.219 79 L C 2.952 179.817 176.870 -0.009 0.000 1.134 79 L CA 0.862 55.712 54.840 0.017 0.000 0.807 79 L CB -0.726 41.331 42.059 -0.004 0.000 0.927 79 L HN 0.133 nan 8.230 nan 0.000 0.447 80 T N -1.254 113.227 114.554 -0.122 0.000 2.665 80 T HA -0.201 4.150 4.350 0.001 0.000 0.268 80 T C 1.539 176.140 174.700 -0.165 0.000 1.035 80 T CA 1.441 63.407 62.100 -0.224 0.000 1.151 80 T CB -0.280 68.349 68.868 -0.400 0.000 0.862 80 T HN 0.461 nan 8.240 nan 0.000 0.438 81 H N 0.076 119.261 119.070 0.192 0.000 2.539 81 H HA 0.250 4.806 4.556 0.000 0.000 0.269 81 H C 2.106 177.654 175.328 0.367 0.000 0.980 81 H CA 1.312 57.493 56.048 0.222 0.000 1.152 81 H CB 0.090 29.985 29.762 0.223 0.000 1.407 81 H HN 0.563 nan 8.280 nan 0.000 0.564 82 T N -3.581 111.204 114.554 0.385 0.000 3.048 82 T HA 0.083 4.434 4.350 0.001 0.000 0.254 82 T C 0.964 175.706 174.700 0.070 0.000 0.942 82 T CA -0.201 62.066 62.100 0.277 0.000 0.931 82 T CB 0.060 69.016 68.868 0.146 0.000 1.220 82 T HN 0.039 nan 8.240 nan 0.000 0.503 83 S N 1.458 117.166 115.700 0.012 0.000 2.404 83 S HA 0.469 4.940 4.470 0.001 0.000 0.309 83 S C 1.113 175.554 174.600 -0.265 0.000 1.076 83 S CA -0.609 57.522 58.200 -0.115 0.000 1.095 83 S CB 0.655 63.823 63.200 -0.054 0.000 0.972 83 S HN 0.249 nan 8.310 nan 0.000 0.484 84 V N 5.711 125.384 119.914 -0.403 0.000 2.548 84 V HA -0.065 4.055 4.120 0.001 0.000 0.249 84 V C 2.630 178.626 176.094 -0.163 0.000 1.055 84 V CA 1.907 63.979 62.300 -0.381 0.000 1.065 84 V CB -1.120 30.482 31.823 -0.369 0.000 0.681 84 V HN 0.912 nan 8.190 nan 0.000 0.462 85 A N 0.128 122.876 122.820 -0.120 0.000 1.908 85 A HA -0.210 4.111 4.320 0.001 0.000 0.218 85 A C 2.161 179.719 177.584 -0.042 0.000 1.181 85 A CA 2.111 54.111 52.037 -0.061 0.000 0.627 85 A CB -0.545 18.424 19.000 -0.052 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.445 86 L N -0.121 121.069 121.223 -0.055 0.000 2.056 86 L HA -0.087 4.254 4.340 0.001 0.000 0.207 86 L C 2.468 179.326 176.870 -0.019 0.000 1.078 86 L CA 2.281 57.097 54.840 -0.040 0.000 0.749 86 L CB -0.650 41.386 42.059 -0.038 0.000 0.901 86 L HN 0.497 nan 8.230 nan 0.000 0.433 87 R N -0.534 119.955 120.500 -0.018 0.000 2.083 87 R HA -0.198 4.142 4.340 0.001 0.000 0.237 87 R C 1.849 178.160 176.300 0.017 0.000 1.137 87 R CA 2.065 58.173 56.100 0.014 0.000 0.951 87 R CB -0.422 29.897 30.300 0.031 0.000 0.851 87 R HN 0.409 nan 8.270 nan 0.000 0.434 88 D N 0.220 120.623 120.400 0.005 0.000 2.144 88 D HA -0.120 4.521 4.640 0.001 0.000 0.199 88 D C 1.759 178.088 176.300 0.047 0.000 0.984 88 D CA 1.468 55.481 54.000 0.022 0.000 0.834 88 D CB -0.259 40.547 40.800 0.011 0.000 0.955 88 D HN 0.417 nan 8.370 nan 0.000 0.465 89 A N 0.418 123.271 122.820 0.055 0.000 1.877 89 A HA -0.190 4.130 4.320 0.001 0.000 0.216 89 A C 2.505 180.130 177.584 0.068 0.000 1.186 89 A CA 1.320 53.413 52.037 0.093 0.000 0.620 89 A CB -0.944 18.066 19.000 0.016 0.000 0.822 89 A HN 0.355 nan 8.150 nan 0.000 0.443 90 C N -0.843 118.478 119.300 0.035 0.000 2.432 90 C HA 0.139 4.600 4.460 0.001 0.000 0.282 90 C C 3.153 178.167 174.990 0.039 0.000 1.388 90 C CA 0.445 59.482 59.018 0.033 0.000 1.777 90 C CB -1.397 26.354 27.740 0.020 0.000 1.882 90 C HN 0.686 nan 8.230 nan 0.000 0.520 91 A N 0.275 123.120 122.820 0.042 0.000 2.067 91 A HA -0.156 4.164 4.320 0.001 0.000 0.219 91 A C 2.058 179.667 177.584 0.042 0.000 1.158 91 A CA 1.203 53.264 52.037 0.040 0.000 0.661 91 A CB -0.448 18.574 19.000 0.038 0.000 0.801 91 A HN 0.703 nan 8.150 nan 0.000 0.452 92 E N -0.356 119.876 120.200 0.054 0.000 2.274 92 E HA 0.000 4.351 4.350 0.001 0.000 0.194 92 E C -0.201 176.430 176.600 0.051 0.000 0.996 92 E CA -0.113 56.320 56.400 0.055 0.000 0.840 92 E CB -0.177 29.569 29.700 0.077 0.000 0.772 92 E HN 0.592 nan 8.360 nan 0.000 0.491 93 L N 1.827 123.081 121.223 0.051 0.000 2.513 93 L HA -0.053 4.288 4.340 0.001 0.000 0.272 93 L C 1.641 178.535 176.870 0.040 0.000 1.187 93 L CA -0.235 54.633 54.840 0.047 0.000 0.895 93 L CB 0.673 42.758 42.059 0.043 0.000 1.147 93 L HN 0.094 nan 8.230 nan 0.000 0.483 94 S N 1.776 117.499 115.700 0.039 0.000 2.441 94 S HA 0.143 4.614 4.470 0.001 0.000 0.224 94 S C 0.910 175.533 174.600 0.038 0.000 1.043 94 S CA 0.118 58.340 58.200 0.035 0.000 0.948 94 S CB 0.179 63.398 63.200 0.032 0.000 0.810 94 S HN 0.643 nan 8.310 nan 0.000 0.504 95 A N 3.106 125.950 122.820 0.040 0.000 2.351 95 A HA 0.632 4.953 4.320 0.001 0.000 0.257 95 A C -2.523 175.090 177.584 0.049 0.000 1.087 95 A CA -1.590 50.474 52.037 0.044 0.000 0.798 95 A CB -0.589 18.435 19.000 0.041 0.000 1.033 95 A HN 0.283 nan 8.150 nan 0.000 0.488 96 P HA 0.186 nan 4.420 nan 0.000 0.265 96 P C -0.845 176.485 177.300 0.051 0.000 1.187 96 P CA 0.207 63.351 63.100 0.073 0.000 0.766 96 P CB 0.281 32.063 31.700 0.137 0.000 0.820 97 L N 4.617 125.855 121.223 0.024 0.000 2.325 97 L HA 0.476 4.817 4.340 0.001 0.000 0.281 97 L C -1.190 175.659 176.870 -0.035 0.000 1.004 97 L CA -0.280 54.562 54.840 0.003 0.000 0.823 97 L CB 0.784 42.845 42.059 0.003 0.000 1.236 97 L HN 0.136 nan 8.230 nan 0.000 0.415 98 I N 4.090 124.632 120.570 -0.047 0.000 2.362 98 I HA 0.394 4.564 4.170 0.001 0.000 0.289 98 I C 0.091 176.145 176.117 -0.105 0.000 0.994 98 I CA -0.381 60.860 61.300 -0.099 0.000 1.158 98 I CB 1.361 39.295 38.000 -0.109 0.000 1.315 98 I HN 0.713 nan 8.210 nan 0.000 0.451 99 E N 5.317 125.447 120.200 -0.117 0.000 2.259 99 E HA 0.494 4.844 4.350 0.001 0.000 0.281 99 E C -1.416 175.063 176.600 -0.201 0.000 1.027 99 E CA -0.393 55.919 56.400 -0.146 0.000 0.838 99 E CB 1.581 31.226 29.700 -0.093 0.000 1.066 99 E HN 0.390 nan 8.360 nan 0.000 0.401 100 V N 5.626 125.341 119.914 -0.331 0.000 2.531 100 V HA 0.278 4.398 4.120 0.001 0.000 0.301 100 V C -0.701 175.090 176.094 -0.506 0.000 1.034 100 V CA -0.774 61.286 62.300 -0.399 0.000 0.865 100 V CB 1.686 33.136 31.823 -0.621 0.000 0.995 100 V HN 0.686 nan 8.190 nan 0.000 0.424 101 H N 4.740 123.725 119.070 -0.141 0.000 2.529 101 H HA 0.490 5.046 4.556 0.000 0.000 0.348 101 H C 0.685 176.001 175.328 -0.021 0.000 1.079 101 H CA -0.465 55.553 56.048 -0.051 0.000 1.198 101 H CB 2.641 32.394 29.762 -0.014 0.000 1.521 101 H HN 0.502 nan 8.280 nan 0.000 0.514 102 I N 1.277 121.953 120.570 0.177 0.000 2.163 102 I HA -0.178 3.992 4.170 0.001 0.000 0.240 102 I C 1.320 177.543 176.117 0.177 0.000 1.081 102 I CA 0.894 62.313 61.300 0.198 0.000 1.353 102 I CB 0.012 38.204 38.000 0.320 0.000 1.054 102 I HN 0.406 nan 8.210 nan 0.000 0.407 103 S N 1.153 116.979 115.700 0.209 0.000 2.617 103 S HA 0.129 4.599 4.470 0.001 0.000 0.269 103 S C 0.154 174.770 174.600 0.026 0.000 1.292 103 S CA -0.732 57.498 58.200 0.051 0.000 1.010 103 S CB 1.008 64.161 63.200 -0.078 0.000 0.944 103 S HN 0.218 nan 8.310 nan 0.000 0.536 104 N N 1.690 120.378 118.700 -0.020 0.000 2.400 104 N HA 0.026 4.766 4.740 0.001 0.000 0.267 104 N C 0.706 176.155 175.510 -0.102 0.000 1.208 104 N CA -0.071 52.964 53.050 -0.026 0.000 0.951 104 N CB 0.418 38.904 38.487 -0.001 0.000 1.227 104 N HN 0.554 nan 8.380 nan 0.000 0.488 105 V N 4.478 124.263 119.914 -0.215 0.000 3.078 105 V HA -0.128 3.992 4.120 0.001 0.000 0.265 105 V C 1.248 177.067 176.094 -0.458 0.000 1.122 105 V CA 1.414 63.483 62.300 -0.384 0.000 1.141 105 V CB -0.705 30.756 31.823 -0.603 0.000 0.735 105 V HN 0.703 nan 8.190 nan 0.000 0.498 106 H N -1.033 117.967 119.070 -0.116 0.000 2.575 106 H HA 0.348 4.904 4.556 0.000 0.000 0.267 106 H C 1.818 177.085 175.328 -0.100 0.000 0.966 106 H CA 0.810 56.795 56.048 -0.105 0.000 1.165 106 H CB 0.361 30.077 29.762 -0.076 0.000 1.433 106 H HN 0.493 nan 8.280 nan 0.000 0.544 107 A N 0.929 123.736 122.820 -0.023 0.000 2.379 107 A HA 0.203 4.523 4.320 0.001 0.000 0.236 107 A C 1.212 178.742 177.584 -0.091 0.000 1.272 107 A CA -0.197 51.814 52.037 -0.044 0.000 0.886 107 A CB 0.176 19.154 19.000 -0.037 0.000 0.962 107 A HN 0.165 nan 8.150 nan 0.000 0.504 108 R N -0.505 119.911 120.500 -0.139 0.000 3.412 108 R HA 0.471 4.811 4.340 0.001 0.000 0.216 108 R C -0.755 175.397 176.300 -0.248 0.000 1.677 108 R CA -0.983 55.005 56.100 -0.186 0.000 0.931 108 R CB -0.004 30.168 30.300 -0.214 0.000 2.019 108 R HN 0.196 nan 8.270 nan 0.000 0.537 109 E N 1.018 120.988 120.200 -0.383 0.000 2.436 109 E HA -0.098 4.253 4.350 0.001 0.000 0.262 109 E C 0.721 177.004 176.600 -0.530 0.000 1.063 109 E CA 0.229 56.315 56.400 -0.524 0.000 0.944 109 E CB 0.740 29.861 29.700 -0.965 0.000 0.950 109 E HN 0.385 nan 8.360 nan 0.000 0.444 110 E N 1.820 121.815 120.200 -0.341 0.000 2.153 110 E HA -0.177 4.174 4.350 0.001 0.000 0.194 110 E C 1.515 178.014 176.600 -0.169 0.000 0.988 110 E CA 1.515 57.803 56.400 -0.186 0.000 0.811 110 E CB -0.419 29.242 29.700 -0.066 0.000 0.746 110 E HN 0.604 nan 8.360 nan 0.000 0.466 111 F N -0.160 119.730 119.950 -0.101 0.000 2.451 111 F HA 0.226 4.753 4.527 0.001 0.000 0.299 111 F C 2.054 177.681 175.800 -0.288 0.000 1.101 111 F CA 0.770 58.695 58.000 -0.125 0.000 1.436 111 F CB -0.538 38.407 39.000 -0.091 0.000 1.074 111 F HN -0.031 nan 8.300 nan 0.000 0.553 112 R N 0.562 120.709 120.500 -0.589 0.000 2.275 112 R HA 0.140 4.480 4.340 0.001 0.000 0.199 112 R C 1.642 177.714 176.300 -0.380 0.000 0.989 112 R CA 0.262 55.905 56.100 -0.762 0.000 1.016 112 R CB -0.197 29.706 30.300 -0.662 0.000 0.918 112 R HN 0.348 nan 8.270 nan 0.000 0.473 113 R N -0.309 120.064 120.500 -0.211 0.000 2.310 113 R HA 0.015 4.355 4.340 0.001 0.000 0.202 113 R C 0.031 176.382 176.300 0.084 0.000 0.933 113 R CA 0.223 56.282 56.100 -0.068 0.000 1.054 113 R CB -0.027 30.305 30.300 0.054 0.000 0.985 113 R HN 0.151 nan 8.270 nan 0.000 0.489 114 H N -0.254 118.819 119.070 0.006 0.000 2.469 114 H HA 0.353 4.909 4.556 0.001 0.000 0.342 114 H C -1.231 174.161 175.328 0.108 0.000 1.115 114 H CA -0.614 55.445 56.048 0.019 0.000 1.204 114 H CB 1.704 31.436 29.762 -0.050 0.000 1.492 114 H HN -0.161 nan 8.280 nan 0.000 0.499 115 S N 4.138 119.413 115.700 -0.708 0.000 2.594 115 S HA 0.191 4.661 4.470 0.001 0.000 0.296 115 S C -0.213 173.995 174.600 -0.654 0.000 1.124 115 S CA -0.613 57.304 58.200 -0.472 0.000 1.011 115 S CB 0.389 63.503 63.200 -0.143 0.000 1.016 115 S HN 0.672 nan 8.310 nan 0.000 0.485 116 Y N 3.683 123.801 120.300 -0.304 0.000 2.439 116 Y HA 0.151 4.701 4.550 0.000 0.000 0.292 116 Y C 1.709 177.567 175.900 -0.070 0.000 1.130 116 Y CA 0.935 58.967 58.100 -0.114 0.000 1.254 116 Y CB -0.038 38.422 38.460 0.000 0.000 1.000 116 Y HN 0.602 nan 8.280 nan 0.000 0.554 117 L N -2.037 119.217 121.223 0.052 0.000 2.162 117 L HA -0.108 4.233 4.340 0.001 0.000 0.205 117 L C 2.337 179.211 176.870 0.006 0.000 1.086 117 L CA 0.663 55.520 54.840 0.029 0.000 0.778 117 L CB -0.592 41.468 42.059 0.002 0.000 0.928 117 L HN -0.010 nan 8.230 nan 0.000 0.446 118 S N 0.600 116.290 115.700 -0.015 0.000 2.365 118 S HA -0.129 4.341 4.470 0.001 0.000 0.225 118 S C -0.399 174.199 174.600 -0.003 0.000 1.039 118 S CA 1.742 59.936 58.200 -0.011 0.000 1.033 118 S CB -1.188 62.005 63.200 -0.012 0.000 0.887 118 S HN 0.323 nan 8.310 nan 0.000 0.447 119 P HA 0.010 nan 4.420 nan 0.000 0.222 119 P C 1.122 178.436 177.300 0.023 0.000 1.147 119 P CA 0.758 63.870 63.100 0.021 0.000 0.790 119 P CB -0.179 31.546 31.700 0.042 0.000 0.780 120 I N -5.411 115.174 120.570 0.025 0.000 4.070 120 I HA 0.366 4.536 4.170 0.001 0.000 0.328 120 I C 0.924 177.048 176.117 0.012 0.000 1.298 120 I CA -0.680 60.635 61.300 0.025 0.000 1.173 120 I CB -0.867 37.154 38.000 0.036 0.000 1.051 120 I HN -0.271 nan 8.210 nan 0.000 0.409 121 A N 1.009 123.828 122.820 -0.000 0.000 2.332 121 A HA 0.480 4.800 4.320 0.001 0.000 0.258 121 A C 1.406 178.973 177.584 -0.028 0.000 1.087 121 A CA 0.339 52.365 52.037 -0.017 0.000 0.802 121 A CB 0.008 18.988 19.000 -0.033 0.000 1.042 121 A HN 0.332 nan 8.150 nan 0.000 0.489 122 T N 0.521 115.050 114.554 -0.042 0.000 2.737 122 T HA 0.269 4.619 4.350 0.001 0.000 0.265 122 T C 0.988 175.617 174.700 -0.118 0.000 1.038 122 T CA 1.535 63.599 62.100 -0.061 0.000 1.144 122 T CB -0.245 68.592 68.868 -0.052 0.000 0.866 122 T HN 1.256 nan 8.240 nan 0.000 0.434 123 G N -0.512 108.190 108.800 -0.163 0.000 2.649 123 G HA2 0.553 4.513 3.960 0.001 0.000 0.290 123 G HA3 0.553 4.513 3.960 0.001 0.000 0.290 123 G C -2.108 172.706 174.900 -0.144 0.000 1.426 123 G CA -0.613 44.376 45.100 -0.185 0.000 0.794 123 G HN 0.143 nan 8.290 nan 0.000 0.483 124 V N 0.481 120.329 119.914 -0.111 0.000 2.686 124 V HA 0.538 4.658 4.120 0.001 0.000 0.306 124 V C -0.579 175.483 176.094 -0.054 0.000 1.065 124 V CA -0.527 61.737 62.300 -0.061 0.000 0.894 124 V CB 1.698 33.525 31.823 0.007 0.000 1.004 124 V HN 0.653 nan 8.190 nan 0.000 0.424 125 I N 4.457 124.991 120.570 -0.060 0.000 2.389 125 I HA 0.622 4.793 4.170 0.001 0.000 0.288 125 I C -0.844 175.275 176.117 0.004 0.000 0.999 125 I CA -0.775 60.498 61.300 -0.046 0.000 1.129 125 I CB 1.996 39.943 38.000 -0.089 0.000 1.288 125 I HN 0.280 nan 8.210 nan 0.000 0.444 126 V N 4.766 124.705 119.914 0.043 0.000 2.638 126 V HA 0.610 4.730 4.120 0.001 0.000 0.306 126 V C 0.709 176.838 176.094 0.058 0.000 1.052 126 V CA -0.019 62.332 62.300 0.084 0.000 0.885 126 V CB 1.620 33.507 31.823 0.107 0.000 0.999 126 V HN 1.020 nan 8.190 nan 0.000 0.424 127 G N 4.142 112.978 108.800 0.060 0.000 2.159 127 G HA2 -0.214 3.746 3.960 0.001 0.000 0.256 127 G HA3 -0.214 3.746 3.960 0.001 0.000 0.256 127 G C 0.333 175.253 174.900 0.035 0.000 0.977 127 G CA 0.428 45.553 45.100 0.042 0.000 0.652 127 G HN 0.675 nan 8.290 nan 0.000 0.531 128 L N 0.692 121.934 121.223 0.032 0.000 2.791 128 L HA 0.473 4.813 4.340 0.001 0.000 0.239 128 L C 1.761 178.658 176.870 0.045 0.000 1.203 128 L CA 0.186 55.043 54.840 0.029 0.000 1.002 128 L CB -0.494 41.575 42.059 0.017 0.000 1.295 128 L HN 0.898 nan 8.230 nan 0.000 0.504 129 G N 1.712 110.550 108.800 0.063 0.000 2.645 129 G HA2 -0.352 3.608 3.960 0.001 0.000 0.246 129 G HA3 -0.352 3.608 3.960 0.001 0.000 0.246 129 G C 0.666 175.646 174.900 0.135 0.000 1.322 129 G CA 0.164 45.322 45.100 0.097 0.000 0.898 129 G HN 0.402 nan 8.290 nan 0.000 0.573 130 I N -1.995 118.679 120.570 0.173 0.000 2.756 130 I HA 0.022 4.193 4.170 0.001 0.000 0.262 130 I C 2.233 178.504 176.117 0.256 0.000 1.225 130 I CA 2.124 63.590 61.300 0.276 0.000 1.472 130 I CB -0.291 37.804 38.000 0.159 0.000 1.094 130 I HN 0.572 nan 8.210 nan 0.000 0.454 131 Q N 1.779 121.662 119.800 0.138 0.000 2.291 131 Q HA -0.076 4.264 4.340 0.001 0.000 0.205 131 Q C 2.256 178.306 176.000 0.083 0.000 0.970 131 Q CA 1.163 57.027 55.803 0.101 0.000 0.876 131 Q CB -0.138 28.638 28.738 0.063 0.000 0.935 131 Q HN 0.721 nan 8.270 nan 0.000 0.455 132 G N -0.064 108.764 108.800 0.046 0.000 2.469 132 G HA2 -0.291 3.669 3.960 0.001 0.000 0.219 132 G HA3 -0.291 3.669 3.960 0.001 0.000 0.219 132 G C 0.865 175.714 174.900 -0.086 0.000 1.150 132 G CA 0.972 46.039 45.100 -0.055 0.000 0.763 132 G HN 0.403 nan 8.290 nan 0.000 0.561 133 Y N 0.563 120.862 120.300 -0.001 0.000 2.128 133 Y HA -0.049 4.501 4.550 0.001 0.000 0.284 133 Y C 2.866 178.765 175.900 -0.002 0.000 1.154 133 Y CA 1.097 59.191 58.100 -0.011 0.000 1.149 133 Y CB -0.348 38.097 38.460 -0.024 0.000 0.976 133 Y HN 0.072 nan 8.280 nan 0.000 0.505 134 L N -0.648 120.677 121.223 0.169 0.000 2.093 134 L HA -0.212 4.129 4.340 0.001 0.000 0.208 134 L C 2.145 179.062 176.870 0.078 0.000 1.085 134 L CA 1.142 56.042 54.840 0.099 0.000 0.755 134 L CB -0.745 41.359 42.059 0.074 0.000 0.904 134 L HN 0.295 nan 8.230 nan 0.000 0.435 135 L N -0.233 121.029 121.223 0.065 0.000 2.201 135 L HA -0.113 4.227 4.340 0.001 0.000 0.212 135 L C 2.843 179.757 176.870 0.073 0.000 1.105 135 L CA 0.815 55.691 54.840 0.060 0.000 0.775 135 L CB -0.676 41.405 42.059 0.038 0.000 0.913 135 L HN 0.215 nan 8.230 nan 0.000 0.440 136 A N 0.185 123.035 122.820 0.050 0.000 1.929 136 A HA -0.095 4.225 4.320 0.001 0.000 0.216 136 A C 2.255 179.910 177.584 0.119 0.000 1.176 136 A CA 1.058 53.127 52.037 0.052 0.000 0.628 136 A CB -0.496 18.498 19.000 -0.010 0.000 0.816 136 A HN 0.321 nan 8.150 nan 0.000 0.444 137 L N -1.074 120.210 121.223 0.102 0.000 2.046 137 L HA -0.169 4.171 4.340 0.001 0.000 0.208 137 L C 2.770 179.701 176.870 0.101 0.000 1.077 137 L CA 1.760 56.657 54.840 0.094 0.000 0.747 137 L CB -0.380 41.721 42.059 0.069 0.000 0.896 137 L HN 0.427 nan 8.230 nan 0.000 0.432 138 R N -0.931 119.631 120.500 0.104 0.000 2.096 138 R HA -0.243 4.097 4.340 0.001 0.000 0.235 138 R C 2.427 178.809 176.300 0.137 0.000 1.127 138 R CA 1.561 57.719 56.100 0.097 0.000 0.968 138 R CB -0.380 29.971 30.300 0.086 0.000 0.861 138 R HN 0.320 nan 8.270 nan 0.000 0.440 139 Y N 0.841 121.179 120.300 0.063 0.000 2.181 139 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 139 Y C 1.714 177.705 175.900 0.151 0.000 1.146 139 Y CA 1.737 59.896 58.100 0.100 0.000 1.164 139 Y CB -0.162 38.303 38.460 0.008 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 L N -0.231 121.087 121.223 0.159 0.000 2.093 140 L HA -0.163 4.178 4.340 0.001 0.000 0.208 140 L C 2.748 179.625 176.870 0.011 0.000 1.085 140 L CA 1.022 55.906 54.840 0.072 0.000 0.755 140 L CB -0.876 41.256 42.059 0.121 0.000 0.904 140 L HN 0.341 nan 8.230 nan 0.000 0.435 141 A N -0.480 122.353 122.820 0.020 0.000 2.015 141 A HA -0.199 4.122 4.320 0.001 0.000 0.219 141 A C 2.137 179.694 177.584 -0.045 0.000 1.163 141 A CA 1.555 53.589 52.037 -0.005 0.000 0.646 141 A CB -0.258 18.747 19.000 0.008 0.000 0.806 141 A HN 0.324 nan 8.150 nan 0.000 0.448 142 E N -1.187 118.974 120.200 -0.065 0.000 2.385 142 E HA 0.115 4.465 4.350 0.001 0.000 0.194 142 E C 0.061 176.436 176.600 -0.376 0.000 1.013 142 E CA 0.364 56.663 56.400 -0.169 0.000 0.866 142 E CB 0.051 29.674 29.700 -0.127 0.000 0.832 142 E HN 0.784 nan 8.360 nan 0.000 0.500 143 H N 0.000 118.896 119.070 -0.291 0.000 2.539 143 H HA 0.000 4.556 4.556 0.001 0.000 0.296 143 H CA 0.000 55.883 56.048 -0.275 0.000 1.023 143 H CB 0.000 29.464 29.762 -0.497 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496