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 2dyk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHKVVIVGRP NVGKSSLFNR LLKKRSXXXX XXXXXXXDLK EGVVETDRGR DATA SEQUENCE FLLVDTGGLW SGDKWEKKIQ EKVDRALEDA EVVLFAVDGR AELTQADYEV DATA SEQUENCE AEYLRRKGKP VILVATKVDD PKHELYLGPL YGLGFGDPIP TSSEHARGLE DATA SEQUENCE ELLEAIWERL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 H N 1.537 120.652 119.070 0.075 0.000 2.871 2 H HA 0.334 4.887 4.556 -0.005 0.000 0.355 2 H C -1.008 174.346 175.328 0.043 0.000 1.092 2 H CA 0.291 56.343 56.048 0.006 0.000 1.420 2 H CB 0.865 30.556 29.762 -0.119 0.000 1.400 2 H HN 0.478 nan 8.280 nan 0.000 0.604 3 K N 1.976 122.452 120.400 0.127 0.000 2.376 3 K HA 0.426 4.743 4.320 -0.004 0.000 0.257 3 K C -1.536 175.079 176.600 0.025 0.000 0.939 3 K CA -0.616 55.732 56.287 0.103 0.000 0.809 3 K CB 1.218 33.764 32.500 0.076 0.000 1.121 3 K HN 0.252 nan 8.250 nan 0.000 0.425 4 V N 4.457 124.409 119.914 0.062 0.000 2.487 4 V HA 0.435 4.553 4.120 -0.004 0.000 0.298 4 V C -0.765 175.375 176.094 0.077 0.000 1.028 4 V CA -0.869 61.413 62.300 -0.029 0.000 0.860 4 V CB 1.821 33.527 31.823 -0.195 0.000 0.991 4 V HN 0.526 nan 8.190 nan 0.000 0.427 5 V N 5.914 125.853 119.914 0.042 0.000 2.540 5 V HA 0.526 4.644 4.120 -0.004 0.000 0.302 5 V C -0.199 175.941 176.094 0.077 0.000 1.035 5 V CA -0.550 61.798 62.300 0.081 0.000 0.873 5 V CB 2.055 33.920 31.823 0.071 0.000 0.992 5 V HN 0.680 nan 8.190 nan 0.000 0.428 6 I N 4.512 125.148 120.570 0.110 0.000 2.365 6 I HA 0.527 4.694 4.170 -0.004 0.000 0.291 6 I C -0.552 175.633 176.117 0.114 0.000 1.004 6 I CA -0.453 60.909 61.300 0.103 0.000 1.311 6 I CB 1.584 39.655 38.000 0.119 0.000 1.401 6 I HN 0.273 nan 8.210 nan 0.000 0.491 7 V N 4.547 124.538 119.914 0.129 0.000 2.789 7 V HA 0.965 5.082 4.120 -0.004 0.000 0.311 7 V C 0.120 176.351 176.094 0.229 0.000 1.073 7 V CA -0.440 61.968 62.300 0.180 0.000 0.921 7 V CB 1.805 33.709 31.823 0.135 0.000 1.009 7 V HN 1.040 nan 8.190 nan 0.000 0.426 8 G N 3.152 112.079 108.800 0.211 0.000 2.340 8 G HA2 0.376 4.334 3.960 -0.004 0.000 0.300 8 G HA3 0.376 4.334 3.960 -0.004 0.000 0.300 8 G C -1.096 173.653 174.900 -0.251 0.000 1.488 8 G CA -0.859 44.319 45.100 0.129 0.000 0.878 8 G HN 0.934 nan 8.290 nan 0.000 0.618 9 R N -0.104 120.154 120.500 -0.404 0.000 2.774 9 R HA 0.484 4.822 4.340 -0.004 0.000 0.269 9 R C -2.435 173.397 176.300 -0.780 0.000 1.068 9 R CA -0.921 54.581 56.100 -0.998 0.000 1.180 9 R CB -0.156 29.865 30.300 -0.465 0.000 1.077 9 R HN 0.233 nan 8.270 nan 0.000 0.513 10 P HA -0.018 nan 4.420 nan 0.000 0.268 10 P C -0.785 176.362 177.300 -0.254 0.000 1.208 10 P CA 0.134 62.978 63.100 -0.427 0.000 0.777 10 P CB 0.318 31.849 31.700 -0.281 0.000 0.875 11 N N -0.710 117.881 118.700 -0.183 0.000 2.741 11 N HA -0.149 4.589 4.740 -0.004 0.000 0.251 11 N C 0.648 176.081 175.510 -0.127 0.000 1.112 11 N CA 0.712 53.685 53.050 -0.128 0.000 0.750 11 N CB -1.816 36.611 38.487 -0.100 0.000 1.119 11 N HN 0.275 nan 8.380 nan 0.000 0.561 12 V N -0.487 119.336 119.914 -0.150 0.000 3.608 12 V HA 0.345 4.462 4.120 -0.004 0.000 0.269 12 V C 1.511 177.539 176.094 -0.109 0.000 1.245 12 V CA 1.824 64.041 62.300 -0.139 0.000 1.138 12 V CB -0.246 31.478 31.823 -0.165 0.000 0.841 12 V HN 0.705 nan 8.190 nan 0.000 0.451 13 G N 0.350 109.094 108.800 -0.092 0.000 2.141 13 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.164 13 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.164 13 G C 0.615 175.496 174.900 -0.032 0.000 1.009 13 G CA 0.389 45.454 45.100 -0.059 0.000 0.677 13 G HN 0.471 nan 8.290 nan 0.000 0.508 14 K N 0.828 121.204 120.400 -0.041 0.000 2.026 14 K HA -0.072 4.245 4.320 -0.004 0.000 0.208 14 K C 2.888 179.520 176.600 0.054 0.000 1.048 14 K CA 1.891 58.178 56.287 -0.000 0.000 0.929 14 K CB -0.267 32.215 32.500 -0.030 0.000 0.713 14 K HN 0.597 nan 8.250 nan 0.000 0.439 15 S N 0.714 116.425 115.700 0.019 0.000 2.383 15 S HA -0.091 4.377 4.470 -0.004 0.000 0.227 15 S C 2.138 176.814 174.600 0.127 0.000 1.026 15 S CA 1.399 59.631 58.200 0.054 0.000 0.981 15 S CB -0.205 62.990 63.200 -0.009 0.000 0.818 15 S HN 0.074 nan 8.310 nan 0.000 0.472 16 S N 1.980 117.721 115.700 0.068 0.000 2.368 16 S HA 0.060 4.528 4.470 -0.004 0.000 0.224 16 S C 1.738 176.383 174.600 0.075 0.000 1.029 16 S CA 1.145 59.382 58.200 0.060 0.000 0.988 16 S CB -0.610 62.602 63.200 0.020 0.000 0.838 16 S HN 0.463 nan 8.310 nan 0.000 0.462 17 L N 1.068 122.336 121.223 0.075 0.000 2.093 17 L HA 0.053 4.390 4.340 -0.004 0.000 0.208 17 L C 1.893 178.828 176.870 0.108 0.000 1.085 17 L CA 1.550 56.433 54.840 0.072 0.000 0.755 17 L CB -0.779 41.314 42.059 0.057 0.000 0.904 17 L HN 0.310 nan 8.230 nan 0.000 0.435 18 F N 0.494 120.453 119.950 0.014 0.000 2.095 18 F HA -0.254 4.272 4.527 -0.003 0.000 0.298 18 F C 2.248 178.058 175.800 0.017 0.000 1.104 18 F CA 1.963 59.978 58.000 0.024 0.000 1.232 18 F CB -0.404 38.608 39.000 0.021 0.000 0.987 18 F HN 0.233 nan 8.300 nan 0.000 0.475 19 N N 0.516 119.305 118.700 0.148 0.000 2.166 19 N HA -0.141 4.597 4.740 -0.004 0.000 0.186 19 N C 1.935 177.410 175.510 -0.058 0.000 1.019 19 N CA 0.950 54.020 53.050 0.033 0.000 0.856 19 N CB -0.401 38.154 38.487 0.113 0.000 0.993 19 N HN 0.266 nan 8.380 nan 0.000 0.426 20 R N 0.971 121.457 120.500 -0.024 0.000 2.075 20 R HA 0.053 4.391 4.340 -0.004 0.000 0.232 20 R C 2.351 178.615 176.300 -0.061 0.000 1.126 20 R CA 0.513 56.598 56.100 -0.025 0.000 0.963 20 R CB -0.956 29.347 30.300 0.005 0.000 0.858 20 R HN 0.311 nan 8.270 nan 0.000 0.435 21 L N 0.323 121.490 121.223 -0.092 0.000 2.093 21 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 21 L C 2.342 179.093 176.870 -0.199 0.000 1.085 21 L CA 0.533 55.311 54.840 -0.103 0.000 0.755 21 L CB -0.425 41.596 42.059 -0.064 0.000 0.904 21 L HN 0.093 nan 8.230 nan 0.000 0.435 22 L N -0.175 120.850 121.223 -0.330 0.000 2.141 22 L HA -0.150 4.187 4.340 -0.004 0.000 0.209 22 L C 2.363 179.121 176.870 -0.186 0.000 1.094 22 L CA 1.738 56.372 54.840 -0.344 0.000 0.763 22 L CB -0.541 41.233 42.059 -0.475 0.000 0.908 22 L HN 0.063 nan 8.230 nan 0.000 0.437 23 K N -0.152 120.169 120.400 -0.132 0.000 2.365 23 K HA 0.030 4.348 4.320 -0.004 0.000 0.197 23 K C 0.475 177.041 176.600 -0.057 0.000 1.042 23 K CA 0.085 56.328 56.287 -0.074 0.000 0.987 23 K CB -0.127 32.345 32.500 -0.046 0.000 0.779 23 K HN 0.213 nan 8.250 nan 0.000 0.484 24 K N 2.026 122.389 120.400 -0.060 0.000 2.527 24 K HA -0.025 4.293 4.320 -0.004 0.000 0.278 24 K C 0.587 177.168 176.600 -0.031 0.000 0.981 24 K CA 0.674 56.941 56.287 -0.032 0.000 1.009 24 K CB 0.464 32.955 32.500 -0.015 0.000 0.895 24 K HN 0.090 nan 8.250 nan 0.000 0.493 25 R N 0.198 120.689 120.500 -0.016 0.000 2.950 25 R HA 0.416 4.753 4.340 -0.004 0.000 0.253 25 R C -0.140 176.155 176.300 -0.008 0.000 1.168 25 R CA -0.726 55.364 56.100 -0.016 0.000 1.014 25 R CB 1.786 32.077 30.300 -0.016 0.000 1.228 25 R HN 0.584 nan 8.270 nan 0.000 0.487 39 L N 1.002 122.206 121.223 -0.031 0.000 2.309 39 L HA 0.561 4.898 4.340 -0.004 0.000 0.282 39 L C -0.451 176.360 176.870 -0.099 0.000 1.036 39 L CA -0.158 54.655 54.840 -0.045 0.000 0.806 39 L CB 1.380 43.431 42.059 -0.013 0.000 1.220 39 L HN -0.050 nan 8.230 nan 0.000 0.429 40 K N 4.399 124.676 120.400 -0.204 0.000 2.265 40 K HA 0.470 4.787 4.320 -0.004 0.000 0.267 40 K C -1.084 175.357 176.600 -0.265 0.000 0.994 40 K CA -0.483 55.584 56.287 -0.367 0.000 0.860 40 K CB 1.425 33.432 32.500 -0.821 0.000 1.099 40 K HN 0.577 nan 8.250 nan 0.000 0.448 41 E N 0.918 121.122 120.200 0.006 0.000 2.222 41 E HA 0.577 4.924 4.350 -0.004 0.000 0.267 41 E C -0.555 176.271 176.600 0.378 0.000 0.884 41 E CA -1.052 55.473 56.400 0.208 0.000 0.764 41 E CB 2.277 32.045 29.700 0.113 0.000 1.169 41 E HN 0.693 nan 8.360 nan 0.000 0.413 42 G N 0.611 109.635 108.800 0.375 0.000 2.742 42 G HA2 0.416 4.373 3.960 -0.004 0.000 0.296 42 G HA3 0.416 4.373 3.960 -0.004 0.000 0.296 42 G C -1.306 173.580 174.900 -0.023 0.000 1.436 42 G CA -0.532 44.659 45.100 0.152 0.000 0.928 42 G HN 0.299 nan 8.290 nan 0.000 0.520 43 V N 1.527 121.394 119.914 -0.077 0.000 2.364 43 V HA 0.356 4.474 4.120 -0.004 0.000 0.272 43 V C 0.314 176.253 176.094 -0.258 0.000 1.036 43 V CA -0.564 61.653 62.300 -0.140 0.000 0.880 43 V CB 1.123 32.904 31.823 -0.070 0.000 0.991 43 V HN 0.536 nan 8.190 nan 0.000 0.460 44 V N 5.130 124.752 119.914 -0.487 0.000 2.465 44 V HA 0.436 4.553 4.120 -0.004 0.000 0.279 44 V C 0.109 175.979 176.094 -0.373 0.000 1.045 44 V CA -0.263 61.706 62.300 -0.553 0.000 0.938 44 V CB 1.480 32.688 31.823 -1.026 0.000 0.986 44 V HN 0.967 nan 8.190 nan 0.000 0.467 45 E N 2.963 123.060 120.200 -0.172 0.000 2.278 45 E HA 0.639 4.986 4.350 -0.004 0.000 0.272 45 E C -0.794 175.795 176.600 -0.017 0.000 0.890 45 E CA -0.376 55.994 56.400 -0.050 0.000 0.770 45 E CB 2.170 31.846 29.700 -0.041 0.000 1.212 45 E HN 0.900 nan 8.360 nan 0.000 0.415 46 T N 0.038 114.602 114.554 0.017 0.000 2.681 46 T HA 0.204 4.552 4.350 -0.004 0.000 0.296 46 T C 0.575 175.238 174.700 -0.062 0.000 1.157 46 T CA -0.172 61.922 62.100 -0.009 0.000 1.025 46 T CB 0.743 69.627 68.868 0.026 0.000 1.441 46 T HN 0.411 nan 8.240 nan 0.000 0.504 47 D N -0.305 120.046 120.400 -0.081 0.000 2.351 47 D HA -0.087 4.550 4.640 -0.004 0.000 0.216 47 D C 1.617 177.784 176.300 -0.221 0.000 0.968 47 D CA 0.718 54.648 54.000 -0.117 0.000 0.899 47 D CB -0.249 40.498 40.800 -0.089 0.000 0.907 47 D HN 0.529 nan 8.370 nan 0.000 0.514 48 R N -0.270 120.029 120.500 -0.335 0.000 2.236 48 R HA 0.334 4.672 4.340 -0.004 0.000 0.208 48 R C 1.056 176.727 176.300 -1.048 0.000 1.036 48 R CA 0.692 56.358 56.100 -0.725 0.000 1.001 48 R CB 0.212 29.910 30.300 -1.003 0.000 0.896 48 R HN 0.346 nan 8.270 nan 0.000 0.464 49 G N 0.803 109.299 108.800 -0.507 0.000 2.293 49 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.282 49 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.282 49 G C -1.573 173.506 174.900 0.299 0.000 1.299 49 G CA -0.779 44.200 45.100 -0.202 0.000 1.018 49 G HN 0.238 nan 8.290 nan 0.000 0.478 50 R N -0.998 119.818 120.500 0.526 0.000 2.807 50 R HA 0.886 5.224 4.340 -0.004 0.000 0.276 50 R C -0.927 175.684 176.300 0.518 0.000 0.979 50 R CA -0.775 55.558 56.100 0.388 0.000 0.928 50 R CB 2.022 32.419 30.300 0.161 0.000 1.191 50 R HN 1.557 nan 8.270 nan 0.000 0.471 51 F N -0.306 119.771 119.950 0.212 0.000 2.668 51 F HA 0.512 5.036 4.527 -0.005 0.000 0.309 51 F C -1.993 173.839 175.800 0.052 0.000 1.117 51 F CA -1.579 56.474 58.000 0.088 0.000 0.951 51 F CB 1.104 40.052 39.000 -0.086 0.000 1.323 51 F HN 0.406 nan 8.300 nan 0.000 0.451 52 L N 3.334 124.715 121.223 0.264 0.000 2.265 52 L HA 0.629 4.967 4.340 -0.004 0.000 0.288 52 L C -1.122 175.923 176.870 0.293 0.000 1.058 52 L CA -0.574 54.366 54.840 0.167 0.000 0.809 52 L CB 1.004 43.144 42.059 0.135 0.000 1.179 52 L HN 0.762 nan 8.230 nan 0.000 0.429 53 L N 6.455 127.811 121.223 0.222 0.000 2.282 53 L HA 0.649 4.986 4.340 -0.004 0.000 0.288 53 L C -0.979 176.132 176.870 0.403 0.000 1.033 53 L CA -0.113 54.925 54.840 0.330 0.000 0.807 53 L CB 1.629 43.808 42.059 0.200 0.000 1.209 53 L HN 0.401 nan 8.230 nan 0.000 0.423 54 V N 3.977 124.080 119.914 0.316 0.000 2.540 54 V HA 0.431 4.548 4.120 -0.004 0.000 0.302 54 V C -0.966 175.214 176.094 0.142 0.000 1.035 54 V CA -0.712 61.714 62.300 0.210 0.000 0.873 54 V CB 1.785 33.684 31.823 0.127 0.000 0.992 54 V HN 0.743 nan 8.190 nan 0.000 0.428 55 D N 2.609 122.981 120.400 -0.046 0.000 2.303 55 D HA 0.338 4.976 4.640 -0.004 0.000 0.236 55 D C 1.000 177.271 176.300 -0.049 0.000 1.068 55 D CA -0.114 53.837 54.000 -0.082 0.000 0.830 55 D CB 2.103 42.712 40.800 -0.319 0.000 1.109 55 D HN 0.669 nan 8.370 nan 0.000 0.496 56 T N 0.140 114.722 114.554 0.047 0.000 3.107 56 T HA 0.188 4.535 4.350 -0.004 0.000 0.249 56 T C 1.849 176.649 174.700 0.168 0.000 1.096 56 T CA 0.254 62.422 62.100 0.113 0.000 1.012 56 T CB 0.144 69.126 68.868 0.190 0.000 0.977 56 T HN 0.321 nan 8.240 nan 0.000 0.527 57 G N 1.892 110.729 108.800 0.061 0.000 2.469 57 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.220 57 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.220 57 G C 1.579 176.526 174.900 0.078 0.000 1.136 57 G CA 0.543 45.644 45.100 0.002 0.000 0.759 57 G HN 0.629 nan 8.290 nan 0.000 0.562 58 G N 0.464 109.295 108.800 0.051 0.000 2.509 58 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.218 58 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.218 58 G C 1.630 176.598 174.900 0.114 0.000 1.124 58 G CA 0.342 45.475 45.100 0.056 0.000 0.776 58 G HN 0.455 nan 8.290 nan 0.000 0.547 59 L N -1.173 120.157 121.223 0.178 0.000 2.376 59 L HA 0.137 4.474 4.340 -0.004 0.000 0.219 59 L C 0.795 177.770 176.870 0.174 0.000 1.133 59 L CA -0.285 54.640 54.840 0.143 0.000 0.816 59 L CB -0.109 42.017 42.059 0.111 0.000 0.933 59 L HN 0.189 nan 8.230 nan 0.000 0.449 60 W N -0.679 120.619 121.300 -0.002 0.000 2.316 60 W HA 0.216 4.874 4.660 -0.004 0.000 0.321 60 W C 1.526 178.040 176.519 -0.008 0.000 1.203 60 W CA -0.389 56.959 57.345 0.004 0.000 1.214 60 W CB 0.835 30.320 29.460 0.043 0.000 1.169 60 W HN -0.197 nan 8.180 nan 0.000 0.561 61 S N 1.223 117.041 115.700 0.197 0.000 2.355 61 S HA 0.241 4.709 4.470 -0.004 0.000 0.216 61 S C 0.820 175.503 174.600 0.138 0.000 1.037 61 S CA 0.798 59.065 58.200 0.111 0.000 0.955 61 S CB -0.303 62.922 63.200 0.042 0.000 0.877 61 S HN 0.603 nan 8.310 nan 0.000 0.488 62 G N 1.257 110.165 108.800 0.180 0.000 3.262 62 G HA2 0.414 4.372 3.960 -0.004 0.000 0.229 62 G HA3 0.414 4.372 3.960 -0.004 0.000 0.229 62 G C -0.891 174.191 174.900 0.302 0.000 1.280 62 G CA -0.030 45.175 45.100 0.174 0.000 0.951 62 G HN 0.286 nan 8.290 nan 0.000 0.589 63 D N -0.806 119.736 120.400 0.236 0.000 2.328 63 D HA 0.036 4.674 4.640 -0.004 0.000 0.221 63 D C 0.524 177.083 176.300 0.432 0.000 1.072 63 D CA 0.024 54.195 54.000 0.285 0.000 0.850 63 D CB 0.391 41.263 40.800 0.120 0.000 0.922 63 D HN 0.282 nan 8.370 nan 0.000 0.516 64 K N 0.536 121.156 120.400 0.366 0.000 2.156 64 K HA 0.088 4.406 4.320 -0.004 0.000 0.271 64 K C -0.773 175.974 176.600 0.245 0.000 0.995 64 K CA -0.860 55.604 56.287 0.295 0.000 0.890 64 K CB 1.334 33.922 32.500 0.148 0.000 1.073 64 K HN 0.103 nan 8.250 nan 0.000 0.454 65 W N 6.559 127.862 121.300 0.006 0.000 2.345 65 W HA 0.087 4.745 4.660 -0.004 0.000 0.308 65 W C -0.759 175.633 176.519 -0.212 0.000 1.273 65 W CA -0.048 57.133 57.345 -0.272 0.000 1.243 65 W CB 0.551 29.929 29.460 -0.137 0.000 1.260 65 W HN 0.783 nan 8.180 nan 0.000 0.509 66 E N 3.294 123.074 120.200 -0.701 0.000 2.446 66 E HA 0.189 4.537 4.350 -0.004 0.000 0.276 66 E C 0.361 176.510 176.600 -0.752 0.000 0.969 66 E CA -0.876 55.195 56.400 -0.548 0.000 0.800 66 E CB 1.977 31.497 29.700 -0.300 0.000 1.341 66 E HN 0.352 nan 8.360 nan 0.000 0.460 67 K N 0.551 120.659 120.400 -0.487 0.000 2.089 67 K HA -0.227 4.091 4.320 -0.004 0.000 0.210 67 K C 1.781 178.121 176.600 -0.433 0.000 1.048 67 K CA 1.590 57.620 56.287 -0.428 0.000 0.926 67 K CB 0.027 32.381 32.500 -0.244 0.000 0.714 67 K HN 0.354 nan 8.250 nan 0.000 0.448 68 K N 0.962 121.139 120.400 -0.371 0.000 2.057 68 K HA -0.114 4.203 4.320 -0.004 0.000 0.207 68 K C 2.068 178.426 176.600 -0.403 0.000 1.049 68 K CA 1.546 57.648 56.287 -0.309 0.000 0.931 68 K CB -0.242 32.120 32.500 -0.231 0.000 0.714 68 K HN 0.289 nan 8.250 nan 0.000 0.440 69 I N 0.561 120.776 120.570 -0.590 0.000 2.286 69 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 69 I C 2.775 178.369 176.117 -0.872 0.000 1.104 69 I CA 0.981 61.840 61.300 -0.735 0.000 1.397 69 I CB -0.322 37.049 38.000 -1.048 0.000 1.072 69 I HN 0.281 nan 8.210 nan 0.000 0.417 70 Q N 1.389 120.453 119.800 -1.227 0.000 2.135 70 Q HA -0.251 4.086 4.340 -0.004 0.000 0.204 70 Q C 1.946 177.660 176.000 -0.477 0.000 0.981 70 Q CA 1.723 56.859 55.803 -1.111 0.000 0.856 70 Q CB 0.022 28.103 28.738 -1.095 0.000 0.902 70 Q HN 0.529 nan 8.270 nan 0.000 0.425 71 E N 0.023 120.003 120.200 -0.367 0.000 2.150 71 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 71 E C 1.921 178.438 176.600 -0.139 0.000 0.985 71 E CA 0.905 57.192 56.400 -0.189 0.000 0.814 71 E CB 0.135 29.736 29.700 -0.165 0.000 0.752 71 E HN 0.337 nan 8.360 nan 0.000 0.466 72 K N 0.350 120.641 120.400 -0.182 0.000 2.116 72 K HA -0.039 4.279 4.320 -0.004 0.000 0.203 72 K C 2.141 178.709 176.600 -0.054 0.000 1.052 72 K CA 0.644 56.867 56.287 -0.107 0.000 0.952 72 K CB 0.131 32.560 32.500 -0.119 0.000 0.729 72 K HN -0.058 nan 8.250 nan 0.000 0.446 73 V N 2.014 121.882 119.914 -0.078 0.000 2.427 73 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 73 V C 1.711 177.876 176.094 0.118 0.000 1.051 73 V CA 1.742 64.072 62.300 0.049 0.000 1.048 73 V CB -0.393 31.489 31.823 0.099 0.000 0.666 73 V HN 0.288 nan 8.190 nan 0.000 0.456 74 D N 0.087 120.550 120.400 0.104 0.000 2.123 74 D HA -0.166 4.472 4.640 -0.004 0.000 0.196 74 D C 2.452 178.802 176.300 0.085 0.000 0.992 74 D CA 1.379 55.472 54.000 0.155 0.000 0.833 74 D CB -0.147 40.719 40.800 0.111 0.000 0.954 74 D HN 0.411 nan 8.370 nan 0.000 0.455 75 R N 0.362 120.887 120.500 0.042 0.000 2.090 75 R HA 0.045 4.383 4.340 -0.004 0.000 0.228 75 R C 2.270 178.593 176.300 0.040 0.000 1.110 75 R CA 0.970 57.088 56.100 0.029 0.000 0.973 75 R CB -0.190 30.115 30.300 0.008 0.000 0.869 75 R HN 0.055 nan 8.270 nan 0.000 0.440 76 A N 1.066 123.915 122.820 0.049 0.000 2.019 76 A HA -0.065 4.252 4.320 -0.004 0.000 0.219 76 A C 1.955 179.579 177.584 0.066 0.000 1.164 76 A CA 1.009 53.080 52.037 0.057 0.000 0.644 76 A CB -0.270 18.771 19.000 0.068 0.000 0.805 76 A HN 0.183 nan 8.150 nan 0.000 0.449 77 L N -0.683 120.587 121.223 0.078 0.000 2.592 77 L HA -0.008 4.330 4.340 -0.004 0.000 0.227 77 L C 1.833 178.730 176.870 0.045 0.000 1.127 77 L CA -0.122 54.759 54.840 0.069 0.000 0.884 77 L CB -0.322 41.793 42.059 0.093 0.000 1.065 77 L HN 0.293 nan 8.230 nan 0.000 0.457 78 E N 1.606 121.831 120.200 0.042 0.000 2.160 78 E HA -0.288 4.059 4.350 -0.004 0.000 0.237 78 E C 0.856 177.469 176.600 0.022 0.000 1.069 78 E CA 2.143 58.561 56.400 0.029 0.000 0.950 78 E CB -0.403 29.312 29.700 0.026 0.000 0.832 78 E HN 0.609 nan 8.360 nan 0.000 0.496 79 D N -0.722 119.693 120.400 0.024 0.000 2.755 79 D HA 0.317 4.954 4.640 -0.004 0.000 0.257 79 D C -0.350 175.963 176.300 0.022 0.000 1.291 79 D CA -0.153 53.859 54.000 0.021 0.000 0.836 79 D CB -0.205 40.608 40.800 0.022 0.000 1.059 79 D HN 0.068 nan 8.370 nan 0.000 0.486 80 A N 0.483 123.314 122.820 0.018 0.000 2.440 80 A HA 0.253 4.570 4.320 -0.004 0.000 0.251 80 A C 0.887 178.462 177.584 -0.014 0.000 1.089 80 A CA -0.228 51.814 52.037 0.008 0.000 0.779 80 A CB 0.701 19.706 19.000 0.008 0.000 1.022 80 A HN 0.047 nan 8.150 nan 0.000 0.492 81 E N 0.527 120.707 120.200 -0.033 0.000 2.216 81 E HA 0.205 4.553 4.350 -0.004 0.000 0.192 81 E C -0.230 176.305 176.600 -0.108 0.000 0.973 81 E CA 0.882 57.246 56.400 -0.060 0.000 0.851 81 E CB 0.439 30.096 29.700 -0.072 0.000 0.804 81 E HN 0.425 nan 8.360 nan 0.000 0.477 82 V N 0.181 120.016 119.914 -0.132 0.000 3.012 82 V HA 0.369 4.487 4.120 -0.004 0.000 0.307 82 V C -0.910 175.114 176.094 -0.118 0.000 1.166 82 V CA -1.046 61.162 62.300 -0.153 0.000 0.974 82 V CB 2.424 34.099 31.823 -0.248 0.000 1.040 82 V HN -0.273 nan 8.190 nan 0.000 0.428 83 V N 4.578 124.427 119.914 -0.109 0.000 2.495 83 V HA 0.512 4.629 4.120 -0.004 0.000 0.298 83 V C -0.429 175.614 176.094 -0.084 0.000 1.031 83 V CA -0.543 61.707 62.300 -0.084 0.000 0.871 83 V CB 1.856 33.613 31.823 -0.109 0.000 0.988 83 V HN 0.643 nan 8.190 nan 0.000 0.432 84 L N 5.375 126.577 121.223 -0.035 0.000 2.277 84 L HA 0.445 4.783 4.340 -0.004 0.000 0.284 84 L C -0.708 176.194 176.870 0.054 0.000 1.028 84 L CA -0.330 54.500 54.840 -0.016 0.000 0.835 84 L CB 0.890 42.949 42.059 0.000 0.000 1.215 84 L HN 0.532 nan 8.230 nan 0.000 0.425 85 F N 4.168 124.002 119.950 -0.193 0.000 2.404 85 F HA 0.506 5.030 4.527 -0.004 0.000 0.359 85 F C 0.363 176.069 175.800 -0.156 0.000 1.134 85 F CA -1.477 56.396 58.000 -0.212 0.000 1.160 85 F CB 0.693 39.455 39.000 -0.396 0.000 1.186 85 F HN 0.438 nan 8.300 nan 0.000 0.526 86 A N 6.956 129.770 122.820 -0.010 0.000 2.309 86 A HA 0.634 4.952 4.320 -0.004 0.000 0.290 86 A C -0.844 176.524 177.584 -0.360 0.000 1.206 86 A CA -0.191 51.735 52.037 -0.185 0.000 0.850 86 A CB 0.150 19.105 19.000 -0.076 0.000 1.118 86 A HN 1.001 nan 8.150 nan 0.000 0.523 87 V N 0.654 120.306 119.914 -0.435 0.000 2.735 87 V HA 0.472 4.589 4.120 -0.004 0.000 0.310 87 V C -0.240 175.702 176.094 -0.254 0.000 1.061 87 V CA -1.109 60.944 62.300 -0.411 0.000 0.913 87 V CB 1.782 33.265 31.823 -0.567 0.000 1.005 87 V HN 0.801 nan 8.190 nan 0.000 0.428 88 D N 2.923 123.203 120.400 -0.200 0.000 2.487 88 D HA 0.122 4.759 4.640 -0.004 0.000 0.243 88 D C 1.233 177.453 176.300 -0.135 0.000 1.154 88 D CA 1.205 55.114 54.000 -0.152 0.000 0.876 88 D CB 1.845 42.566 40.800 -0.132 0.000 1.161 88 D HN 0.967 nan 8.370 nan 0.000 0.478 89 G N 3.801 112.531 108.800 -0.116 0.000 2.813 89 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.209 89 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.209 89 G C 1.487 176.345 174.900 -0.070 0.000 1.150 89 G CA 0.099 45.151 45.100 -0.080 0.000 0.785 89 G HN 0.459 nan 8.290 nan 0.000 0.535 90 R N -0.242 120.189 120.500 -0.115 0.000 2.167 90 R HA 0.372 4.710 4.340 -0.004 0.000 0.195 90 R C 1.391 177.631 176.300 -0.099 0.000 1.027 90 R CA 0.391 56.410 56.100 -0.136 0.000 1.114 90 R CB 0.071 30.236 30.300 -0.224 0.000 1.075 90 R HN 0.230 nan 8.270 nan 0.000 0.538 91 A N 2.173 124.935 122.820 -0.096 0.000 2.406 91 A HA 0.091 4.409 4.320 -0.004 0.000 0.243 91 A C 0.007 177.555 177.584 -0.059 0.000 1.082 91 A CA -0.179 51.813 52.037 -0.076 0.000 0.786 91 A CB 0.285 19.239 19.000 -0.076 0.000 1.029 91 A HN 0.087 nan 8.150 nan 0.000 0.495 92 E N 0.385 120.562 120.200 -0.038 0.000 2.373 92 E HA 0.243 4.591 4.350 -0.004 0.000 0.263 92 E C -0.227 176.357 176.600 -0.026 0.000 1.073 92 E CA -0.233 56.158 56.400 -0.014 0.000 0.894 92 E CB 0.561 30.268 29.700 0.011 0.000 1.008 92 E HN 0.523 nan 8.360 nan 0.000 0.420 93 L N 1.557 122.761 121.223 -0.031 0.000 2.483 93 L HA 0.012 4.349 4.340 -0.004 0.000 0.276 93 L C 1.147 178.012 176.870 -0.009 0.000 1.213 93 L CA 0.387 55.157 54.840 -0.117 0.000 0.843 93 L CB 0.029 41.911 42.059 -0.296 0.000 1.107 93 L HN 0.629 nan 8.230 nan 0.000 0.487 94 T N -1.429 113.104 114.554 -0.035 0.000 2.949 94 T HA 0.233 4.581 4.350 -0.004 0.000 0.287 94 T C 0.455 175.270 174.700 0.192 0.000 1.034 94 T CA -0.773 61.377 62.100 0.083 0.000 1.018 94 T CB 1.713 70.611 68.868 0.050 0.000 1.135 94 T HN 0.529 nan 8.240 nan 0.000 0.532 95 Q N 0.825 120.757 119.800 0.220 0.000 2.077 95 Q HA -0.072 4.266 4.340 -0.004 0.000 0.206 95 Q C 2.377 178.516 176.000 0.232 0.000 0.989 95 Q CA 2.584 58.539 55.803 0.253 0.000 0.853 95 Q CB -1.111 27.733 28.738 0.178 0.000 0.907 95 Q HN 0.914 nan 8.270 nan 0.000 0.418 96 A N 0.411 123.351 122.820 0.199 0.000 1.940 96 A HA -0.226 4.092 4.320 -0.004 0.000 0.219 96 A C 1.811 179.479 177.584 0.140 0.000 1.176 96 A CA 1.822 53.995 52.037 0.228 0.000 0.631 96 A CB -0.750 18.438 19.000 0.314 0.000 0.814 96 A HN 0.506 nan 8.150 nan 0.000 0.446 97 D N -1.237 119.209 120.400 0.077 0.000 2.117 97 D HA -0.157 4.481 4.640 -0.004 0.000 0.197 97 D C 1.677 178.006 176.300 0.048 0.000 0.987 97 D CA 1.447 55.467 54.000 0.032 0.000 0.829 97 D CB -0.368 40.326 40.800 -0.178 0.000 0.961 97 D HN 0.590 nan 8.370 nan 0.000 0.460 98 Y N 1.721 122.096 120.300 0.125 0.000 2.242 98 Y HA -0.084 4.464 4.550 -0.004 0.000 0.291 98 Y C 2.417 178.348 175.900 0.052 0.000 1.137 98 Y CA 0.825 58.989 58.100 0.107 0.000 1.181 98 Y CB -0.222 38.287 38.460 0.081 0.000 0.989 98 Y HN 0.047 nan 8.280 nan 0.000 0.527 99 E N -0.731 119.553 120.200 0.140 0.000 2.107 99 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 99 E C 2.261 178.680 176.600 -0.302 0.000 0.982 99 E CA 1.340 57.736 56.400 -0.007 0.000 0.809 99 E CB -0.244 29.477 29.700 0.035 0.000 0.756 99 E HN 0.231 nan 8.360 nan 0.000 0.459 100 V N 1.445 121.077 119.914 -0.471 0.000 2.427 100 V HA -0.225 3.892 4.120 -0.004 0.000 0.248 100 V C 2.308 178.138 176.094 -0.441 0.000 1.051 100 V CA 1.699 63.569 62.300 -0.718 0.000 1.048 100 V CB -0.536 30.965 31.823 -0.535 0.000 0.666 100 V HN 0.285 nan 8.190 nan 0.000 0.456 101 A N -0.066 122.652 122.820 -0.171 0.000 1.902 101 A HA -0.250 4.068 4.320 -0.004 0.000 0.217 101 A C 2.186 179.841 177.584 0.119 0.000 1.181 101 A CA 2.044 54.114 52.037 0.055 0.000 0.623 101 A CB -0.448 18.812 19.000 0.435 0.000 0.818 101 A HN 0.547 nan 8.150 nan 0.000 0.443 102 E N -1.138 119.114 120.200 0.086 0.000 2.072 102 E HA -0.204 4.144 4.350 -0.004 0.000 0.191 102 E C 1.763 178.410 176.600 0.079 0.000 0.985 102 E CA 1.570 58.021 56.400 0.086 0.000 0.801 102 E CB -0.520 29.242 29.700 0.103 0.000 0.750 102 E HN 0.677 nan 8.360 nan 0.000 0.452 103 Y N 0.653 120.923 120.300 -0.051 0.000 2.165 103 Y HA -0.173 4.375 4.550 -0.004 0.000 0.286 103 Y C 1.759 177.642 175.900 -0.028 0.000 1.155 103 Y CA 1.834 59.931 58.100 -0.005 0.000 1.164 103 Y CB -0.274 38.178 38.460 -0.013 0.000 0.978 103 Y HN 0.064 nan 8.280 nan 0.000 0.513 104 L N -0.213 120.860 121.223 -0.251 0.000 2.093 104 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 104 L C 2.657 179.480 176.870 -0.078 0.000 1.085 104 L CA 1.336 55.995 54.840 -0.301 0.000 0.755 104 L CB -0.509 41.321 42.059 -0.381 0.000 0.904 104 L HN 0.174 nan 8.230 nan 0.000 0.435 105 R N -0.119 120.431 120.500 0.084 0.000 2.081 105 R HA -0.142 4.195 4.340 -0.004 0.000 0.235 105 R C 2.437 178.719 176.300 -0.030 0.000 1.131 105 R CA 1.248 57.389 56.100 0.068 0.000 0.960 105 R CB -0.258 30.038 30.300 -0.006 0.000 0.856 105 R HN 0.313 nan 8.270 nan 0.000 0.436 106 R N 0.574 121.030 120.500 -0.072 0.000 2.081 106 R HA -0.077 4.260 4.340 -0.004 0.000 0.235 106 R C 2.187 178.405 176.300 -0.136 0.000 1.131 106 R CA 1.118 57.168 56.100 -0.084 0.000 0.960 106 R CB -0.025 30.241 30.300 -0.056 0.000 0.856 106 R HN -0.006 nan 8.270 nan 0.000 0.436 107 K N -0.695 119.544 120.400 -0.268 0.000 2.152 107 K HA -0.074 4.243 4.320 -0.004 0.000 0.206 107 K C 1.404 177.924 176.600 -0.134 0.000 1.048 107 K CA 1.332 57.461 56.287 -0.263 0.000 0.933 107 K CB -0.408 31.835 32.500 -0.430 0.000 0.721 107 K HN 0.500 nan 8.250 nan 0.000 0.447 108 G N 1.485 110.229 108.800 -0.095 0.000 2.155 108 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.257 108 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.257 108 G C 0.042 174.921 174.900 -0.036 0.000 0.983 108 G CA 0.772 45.846 45.100 -0.043 0.000 0.676 108 G HN 0.312 nan 8.290 nan 0.000 0.528 109 K N 0.729 121.094 120.400 -0.057 0.000 2.154 109 K HA 0.522 4.840 4.320 -0.004 0.000 0.264 109 K C -2.053 174.522 176.600 -0.041 0.000 1.008 109 K CA -1.802 54.454 56.287 -0.052 0.000 0.937 109 K CB 0.680 33.138 32.500 -0.070 0.000 1.002 109 K HN 0.003 nan 8.250 nan 0.000 0.469 110 P HA -0.021 nan 4.420 nan 0.000 0.265 110 P C -1.263 175.999 177.300 -0.064 0.000 1.193 110 P CA -0.110 62.969 63.100 -0.036 0.000 0.765 110 P CB 0.588 32.253 31.700 -0.057 0.000 0.823 111 V N 5.273 125.160 119.914 -0.045 0.000 2.588 111 V HA 0.388 4.505 4.120 -0.004 0.000 0.304 111 V C 0.093 176.132 176.094 -0.093 0.000 1.042 111 V CA -0.501 61.711 62.300 -0.146 0.000 0.877 111 V CB 1.863 33.437 31.823 -0.415 0.000 0.996 111 V HN 0.384 nan 8.190 nan 0.000 0.425 112 I N 5.297 125.803 120.570 -0.107 0.000 2.330 112 I HA 0.330 4.498 4.170 -0.004 0.000 0.289 112 I C -0.545 175.525 176.117 -0.078 0.000 1.001 112 I CA -0.707 60.551 61.300 -0.070 0.000 1.193 112 I CB 1.657 39.611 38.000 -0.077 0.000 1.345 112 I HN 0.399 nan 8.210 nan 0.000 0.461 113 L N 9.019 130.206 121.223 -0.060 0.000 2.315 113 L HA 0.323 4.660 4.340 -0.004 0.000 0.283 113 L C -0.455 176.334 176.870 -0.134 0.000 1.089 113 L CA 0.188 54.965 54.840 -0.105 0.000 0.833 113 L CB 0.890 42.921 42.059 -0.046 0.000 1.170 113 L HN 0.293 nan 8.230 nan 0.000 0.442 114 V N 5.947 125.762 119.914 -0.164 0.000 2.357 114 V HA 0.673 4.790 4.120 -0.004 0.000 0.284 114 V C 0.389 176.382 176.094 -0.169 0.000 1.018 114 V CA -0.561 61.661 62.300 -0.131 0.000 0.841 114 V CB 1.131 32.902 31.823 -0.087 0.000 0.991 114 V HN 0.954 nan 8.190 nan 0.000 0.437 115 A N 4.077 126.814 122.820 -0.138 0.000 2.289 115 A HA 0.734 5.052 4.320 -0.004 0.000 0.298 115 A C 0.520 178.046 177.584 -0.096 0.000 1.208 115 A CA -0.190 51.767 52.037 -0.134 0.000 0.845 115 A CB 0.553 19.492 19.000 -0.101 0.000 1.125 115 A HN 0.916 nan 8.150 nan 0.000 0.517 116 T N -0.513 113.976 114.554 -0.108 0.000 2.936 116 T HA 0.553 4.900 4.350 -0.004 0.000 0.282 116 T C 0.110 174.758 174.700 -0.088 0.000 1.003 116 T CA -0.554 61.494 62.100 -0.086 0.000 1.005 116 T CB 0.706 69.518 68.868 -0.093 0.000 1.097 116 T HN 0.775 nan 8.240 nan 0.000 0.532 117 K N -0.683 119.668 120.400 -0.083 0.000 3.088 117 K HA -0.113 4.204 4.320 -0.004 0.000 0.273 117 K C -0.269 176.270 176.600 -0.101 0.000 1.111 117 K CA 0.455 56.677 56.287 -0.108 0.000 0.803 117 K CB -2.440 29.979 32.500 -0.134 0.000 1.226 117 K HN 0.468 nan 8.250 nan 0.000 0.485 118 V N 2.100 121.996 119.914 -0.029 0.000 2.055 118 V HA -0.016 4.101 4.120 -0.004 0.000 0.248 118 V C 1.243 177.419 176.094 0.136 0.000 1.476 118 V CA 0.268 62.614 62.300 0.078 0.000 1.417 118 V CB 0.450 32.318 31.823 0.076 0.000 1.465 118 V HN 0.212 nan 8.190 nan 0.000 0.502 119 D N 1.172 121.661 120.400 0.148 0.000 2.219 119 D HA -0.052 4.585 4.640 -0.004 0.000 0.205 119 D C 0.794 177.233 176.300 0.232 0.000 0.970 119 D CA 1.177 55.194 54.000 0.029 0.000 0.851 119 D CB 0.414 41.084 40.800 -0.216 0.000 0.943 119 D HN 0.586 nan 8.370 nan 0.000 0.488 120 D N -1.473 119.066 120.400 0.232 0.000 2.671 120 D HA 0.135 4.773 4.640 -0.004 0.000 0.232 120 D C -2.145 174.108 176.300 -0.079 0.000 1.114 120 D CA -2.106 51.890 54.000 -0.008 0.000 0.858 120 D CB 2.906 43.582 40.800 -0.207 0.000 1.544 120 D HN -0.325 nan 8.370 nan 0.000 0.471 121 P HA -0.176 nan 4.420 nan 0.000 0.217 121 P C 1.167 178.421 177.300 -0.077 0.000 1.148 121 P CA 1.776 64.855 63.100 -0.035 0.000 0.828 121 P CB 0.098 31.781 31.700 -0.029 0.000 0.783 122 K N -1.266 119.039 120.400 -0.159 0.000 2.147 122 K HA -0.193 4.125 4.320 -0.004 0.000 0.205 122 K C 1.665 178.222 176.600 -0.071 0.000 1.049 122 K CA 1.354 57.551 56.287 -0.149 0.000 0.936 122 K CB -1.027 31.386 32.500 -0.145 0.000 0.722 122 K HN 0.236 nan 8.250 nan 0.000 0.446 123 H N 1.485 120.609 119.070 0.090 0.000 2.491 123 H HA -0.018 4.536 4.556 -0.004 0.000 0.290 123 H C 1.410 176.792 175.328 0.090 0.000 1.050 123 H CA 1.287 57.433 56.048 0.162 0.000 1.309 123 H CB -0.035 29.791 29.762 0.108 0.000 1.392 123 H HN 0.520 nan 8.280 nan 0.000 0.554 124 E N 0.252 120.518 120.200 0.110 0.000 2.204 124 E HA -0.113 4.235 4.350 -0.004 0.000 0.195 124 E C 1.829 178.421 176.600 -0.013 0.000 0.990 124 E CA 0.157 56.593 56.400 0.060 0.000 0.821 124 E CB -0.009 29.712 29.700 0.036 0.000 0.750 124 E HN 0.116 nan 8.360 nan 0.000 0.477 125 L N -0.014 121.100 121.223 -0.181 0.000 2.362 125 L HA -0.129 4.208 4.340 -0.004 0.000 0.219 125 L C 0.621 177.243 176.870 -0.414 0.000 1.134 125 L CA 1.412 56.032 54.840 -0.366 0.000 0.807 125 L CB -0.010 41.694 42.059 -0.592 0.000 0.927 125 L HN 0.128 nan 8.230 nan 0.000 0.447 126 Y N -1.708 118.638 120.300 0.076 0.000 2.708 126 Y HA 0.293 4.840 4.550 -0.004 0.000 0.287 126 Y C 1.212 177.160 175.900 0.080 0.000 1.145 126 Y CA -0.313 57.828 58.100 0.069 0.000 1.249 126 Y CB -0.301 38.198 38.460 0.065 0.000 1.152 126 Y HN 0.003 nan 8.280 nan 0.000 0.532 127 L N -1.105 120.241 121.223 0.205 0.000 2.607 127 L HA 0.218 4.556 4.340 -0.004 0.000 0.228 127 L C 2.260 179.314 176.870 0.306 0.000 1.123 127 L CA 0.317 55.284 54.840 0.212 0.000 0.890 127 L CB -0.197 41.971 42.059 0.183 0.000 1.103 127 L HN 0.460 nan 8.230 nan 0.000 0.468 128 G N 2.175 111.122 108.800 0.245 0.000 2.624 128 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.221 128 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.221 128 G C -0.582 174.468 174.900 0.250 0.000 1.169 128 G CA 1.006 46.221 45.100 0.192 0.000 0.771 128 G HN 0.317 nan 8.290 nan 0.000 0.598 129 P HA -0.048 nan 4.420 nan 0.000 0.218 129 P C 1.812 179.206 177.300 0.157 0.000 1.146 129 P CA 0.527 63.724 63.100 0.161 0.000 0.813 129 P CB -0.062 31.714 31.700 0.128 0.000 0.778 130 L N -2.560 118.748 121.223 0.141 0.000 2.093 130 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 130 L C 2.111 179.018 176.870 0.062 0.000 1.085 130 L CA 1.633 56.494 54.840 0.034 0.000 0.755 130 L CB -1.630 40.377 42.059 -0.086 0.000 0.904 130 L HN 0.041 nan 8.230 nan 0.000 0.435 131 Y N -0.871 119.451 120.300 0.037 0.000 2.569 131 Y HA -0.111 4.436 4.550 -0.004 0.000 0.293 131 Y C 2.277 178.197 175.900 0.034 0.000 1.144 131 Y CA 0.787 58.909 58.100 0.037 0.000 1.321 131 Y CB -0.466 38.010 38.460 0.026 0.000 0.982 131 Y HN 0.202 nan 8.280 nan 0.000 0.558 132 G N -0.907 108.009 108.800 0.193 0.000 2.939 132 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.210 132 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.210 132 G C 1.324 176.280 174.900 0.094 0.000 1.160 132 G CA -0.065 45.113 45.100 0.130 0.000 0.770 132 G HN 0.344 nan 8.290 nan 0.000 0.543 133 L N 0.176 121.457 121.223 0.097 0.000 2.362 133 L HA 0.150 4.488 4.340 -0.004 0.000 0.219 133 L C 2.048 178.760 176.870 -0.264 0.000 1.134 133 L CA 0.817 55.705 54.840 0.081 0.000 0.807 133 L CB -0.038 42.191 42.059 0.284 0.000 0.927 133 L HN 0.354 nan 8.230 nan 0.000 0.447 134 G N -1.033 107.608 108.800 -0.266 0.000 2.130 134 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.216 134 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.216 134 G C 0.167 174.672 174.900 -0.657 0.000 0.999 134 G CA -0.180 44.650 45.100 -0.450 0.000 0.686 134 G HN 0.280 nan 8.290 nan 0.000 0.515 135 F N 0.860 120.836 119.950 0.044 0.000 2.724 135 F HA 0.523 5.047 4.527 -0.004 0.000 0.310 135 F C 1.525 177.322 175.800 -0.005 0.000 1.107 135 F CA 0.237 58.253 58.000 0.027 0.000 1.218 135 F CB 0.633 39.670 39.000 0.062 0.000 1.042 135 F HN 0.962 nan 8.300 nan 0.000 0.540 136 G N 0.416 109.271 108.800 0.091 0.000 2.725 136 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.220 136 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.220 136 G C -1.026 173.849 174.900 -0.040 0.000 1.357 136 G CA -1.045 44.088 45.100 0.055 0.000 0.866 136 G HN 0.046 nan 8.290 nan 0.000 0.548 137 D N 2.668 123.030 120.400 -0.063 0.000 2.458 137 D HA 0.435 5.072 4.640 -0.004 0.000 0.243 137 D C -1.223 174.905 176.300 -0.286 0.000 1.146 137 D CA 0.037 53.874 54.000 -0.270 0.000 0.877 137 D CB 0.761 41.541 40.800 -0.033 0.000 1.176 137 D HN 0.415 nan 8.370 nan 0.000 0.461 138 P HA 0.245 nan 4.420 nan 0.000 0.277 138 P C -0.313 176.887 177.300 -0.167 0.000 1.240 138 P CA -0.407 62.530 63.100 -0.272 0.000 0.798 138 P CB 1.049 32.558 31.700 -0.319 0.000 0.979 139 I N 4.090 124.596 120.570 -0.108 0.000 2.307 139 I HA 0.214 4.381 4.170 -0.004 0.000 0.289 139 I C -1.921 174.165 176.117 -0.052 0.000 1.021 139 I CA -2.580 58.684 61.300 -0.060 0.000 1.224 139 I CB 1.606 39.582 38.000 -0.040 0.000 1.376 139 I HN 0.123 nan 8.210 nan 0.000 0.470 140 P HA 0.125 nan 4.420 nan 0.000 0.276 140 P C -0.509 176.790 177.300 -0.001 0.000 1.243 140 P CA 0.079 63.172 63.100 -0.012 0.000 0.768 140 P CB 0.975 32.684 31.700 0.015 0.000 0.856 141 T N -0.689 113.860 114.554 -0.007 0.000 2.883 141 T HA 0.638 4.985 4.350 -0.004 0.000 0.296 141 T C -0.852 173.848 174.700 0.001 0.000 1.117 141 T CA -0.994 61.108 62.100 0.003 0.000 1.006 141 T CB 1.536 70.402 68.868 -0.003 0.000 1.191 141 T HN 0.281 nan 8.240 nan 0.000 0.508 142 S N -0.113 115.595 115.700 0.012 0.000 2.720 142 S HA 0.468 4.936 4.470 -0.004 0.000 0.278 142 S C 0.607 175.213 174.600 0.011 0.000 1.172 142 S CA -0.628 57.569 58.200 -0.005 0.000 1.019 142 S CB 1.336 64.538 63.200 0.004 0.000 1.049 142 S HN 0.698 nan 8.310 nan 0.000 0.483 143 S N 3.235 118.931 115.700 -0.006 0.000 2.436 143 S HA -0.022 4.446 4.470 -0.004 0.000 0.228 143 S C 1.644 176.258 174.600 0.023 0.000 1.014 143 S CA 0.813 59.021 58.200 0.013 0.000 0.950 143 S CB -0.204 63.002 63.200 0.009 0.000 0.784 143 S HN 0.813 nan 8.310 nan 0.000 0.504 144 E N 1.488 121.682 120.200 -0.010 0.000 2.072 144 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 144 E C 1.097 177.795 176.600 0.163 0.000 0.985 144 E CA 1.397 57.803 56.400 0.009 0.000 0.801 144 E CB -0.116 29.511 29.700 -0.120 0.000 0.750 144 E HN 0.699 nan 8.360 nan 0.000 0.452 145 H N -1.509 117.573 119.070 0.020 0.000 2.594 145 H HA 0.478 5.031 4.556 -0.004 0.000 0.279 145 H C 0.013 175.351 175.328 0.016 0.000 1.042 145 H CA -0.147 55.913 56.048 0.020 0.000 1.177 145 H CB 0.649 30.427 29.762 0.027 0.000 1.524 145 H HN 0.206 nan 8.280 nan 0.000 0.537 146 A N 1.897 124.793 122.820 0.126 0.000 2.610 146 A HA -0.264 4.053 4.320 -0.004 0.000 0.299 146 A C 0.076 177.702 177.584 0.070 0.000 1.487 146 A CA 0.627 52.709 52.037 0.074 0.000 0.743 146 A CB -1.650 17.382 19.000 0.054 0.000 1.070 146 A HN 0.527 nan 8.150 nan 0.000 0.439 147 R N -0.827 119.719 120.500 0.077 0.000 2.604 147 R HA 0.604 4.941 4.340 -0.004 0.000 0.287 147 R C 1.394 177.721 176.300 0.044 0.000 0.970 147 R CA -0.197 55.942 56.100 0.065 0.000 0.946 147 R CB 1.216 31.566 30.300 0.084 0.000 1.127 147 R HN 1.614 nan 8.270 nan 0.000 0.473 148 G N 1.317 110.140 108.800 0.037 0.000 2.168 148 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.263 148 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.263 148 G C 0.682 175.601 174.900 0.032 0.000 0.977 148 G CA 0.413 45.531 45.100 0.030 0.000 0.659 148 G HN 0.556 nan 8.290 nan 0.000 0.533 149 L N -0.511 120.734 121.223 0.037 0.000 2.141 149 L HA 0.022 4.359 4.340 -0.004 0.000 0.209 149 L C 2.743 179.647 176.870 0.057 0.000 1.094 149 L CA 1.447 56.314 54.840 0.045 0.000 0.763 149 L CB -0.400 41.684 42.059 0.041 0.000 0.908 149 L HN 0.141 nan 8.230 nan 0.000 0.437 150 E N 0.307 120.536 120.200 0.049 0.000 2.072 150 E HA -0.235 4.112 4.350 -0.004 0.000 0.191 150 E C 1.992 178.627 176.600 0.058 0.000 0.985 150 E CA 0.987 57.419 56.400 0.055 0.000 0.801 150 E CB -0.052 29.671 29.700 0.039 0.000 0.750 150 E HN 0.485 nan 8.360 nan 0.000 0.452 151 E N 0.414 120.640 120.200 0.043 0.000 2.085 151 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 151 E C 2.128 178.751 176.600 0.039 0.000 0.994 151 E CA 0.687 57.109 56.400 0.036 0.000 0.801 151 E CB -0.011 29.703 29.700 0.024 0.000 0.743 151 E HN 0.035 nan 8.360 nan 0.000 0.453 152 L N 0.850 122.096 121.223 0.039 0.000 2.017 152 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 152 L C 2.144 179.047 176.870 0.056 0.000 1.073 152 L CA 1.531 56.390 54.840 0.032 0.000 0.745 152 L CB -0.500 41.579 42.059 0.032 0.000 0.894 152 L HN 0.218 nan 8.230 nan 0.000 0.432 153 L N -0.621 120.672 121.223 0.116 0.000 2.083 153 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 153 L C 2.576 179.599 176.870 0.254 0.000 1.083 153 L CA 1.599 56.573 54.840 0.223 0.000 0.752 153 L CB -0.487 41.740 42.059 0.281 0.000 0.899 153 L HN 0.463 nan 8.230 nan 0.000 0.433 154 E N 0.284 120.580 120.200 0.160 0.000 2.077 154 E HA -0.243 4.104 4.350 -0.004 0.000 0.193 154 E C 2.207 178.871 176.600 0.107 0.000 0.989 154 E CA 1.187 57.671 56.400 0.139 0.000 0.800 154 E CB 0.021 29.768 29.700 0.079 0.000 0.746 154 E HN 0.459 nan 8.360 nan 0.000 0.452 155 A N 1.081 123.930 122.820 0.049 0.000 1.902 155 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 155 A C 2.164 179.713 177.584 -0.057 0.000 1.181 155 A CA 1.183 53.220 52.037 -0.000 0.000 0.623 155 A CB -0.577 18.413 19.000 -0.017 0.000 0.818 155 A HN 0.330 nan 8.150 nan 0.000 0.443 156 I N -2.417 118.085 120.570 -0.113 0.000 2.179 156 I HA -0.303 3.864 4.170 -0.004 0.000 0.242 156 I C 2.429 178.309 176.117 -0.396 0.000 1.088 156 I CA 1.498 62.596 61.300 -0.337 0.000 1.357 156 I CB -0.374 37.299 38.000 -0.545 0.000 1.051 156 I HN 0.539 nan 8.210 nan 0.000 0.409 157 W N 1.234 122.436 121.300 -0.163 0.000 2.425 157 W HA -0.117 4.543 4.660 0.001 0.000 0.277 157 W C 2.398 178.848 176.519 -0.115 0.000 1.231 157 W CA 0.625 57.886 57.345 -0.139 0.000 1.248 157 W CB -0.201 29.226 29.460 -0.056 0.000 1.117 157 W HN 0.122 nan 8.180 nan 0.000 0.568 158 E N -0.168 120.087 120.200 0.091 0.000 2.338 158 E HA -0.126 4.222 4.350 -0.004 0.000 0.197 158 E C 1.722 178.313 176.600 -0.015 0.000 1.007 158 E CA 0.739 57.166 56.400 0.046 0.000 0.849 158 E CB -0.089 29.629 29.700 0.030 0.000 0.774 158 E HN 0.365 nan 8.360 nan 0.000 0.506 159 R N -0.158 120.290 120.500 -0.086 0.000 2.365 159 R HA 0.224 4.562 4.340 -0.004 0.000 0.223 159 R C 0.140 176.326 176.300 -0.190 0.000 0.899 159 R CA -0.148 55.880 56.100 -0.119 0.000 1.059 159 R CB 0.574 30.795 30.300 -0.132 0.000 1.086 159 R HN 0.006 nan 8.270 nan 0.000 0.522 160 L N 4.115 125.165 121.223 -0.287 0.000 2.278 160 L HA 0.275 4.612 4.340 -0.004 0.000 0.287 160 L C -1.683 175.029 176.870 -0.263 0.000 1.072 160 L CA -1.770 52.777 54.840 -0.488 0.000 0.819 160 L CB 0.502 41.959 42.059 -1.003 0.000 1.176 160 L HN -0.085 nan 8.230 nan 0.000 0.435 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.122 63.100 0.037 0.000 0.800 161 P CB 0.000 31.731 31.700 0.052 0.000 0.726