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 1yj9_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.870 175.800 0.117 0.000 0.967 10 F CA 0.000 58.080 58.000 0.133 0.000 1.383 10 F CB 0.000 39.070 39.000 0.117 0.000 1.145 11 H N 2.286 120.593 119.070 -1.272 0.000 2.267 11 H HA -0.224 4.332 4.556 0.000 0.000 0.291 11 H C 1.698 176.792 175.328 -0.390 0.000 1.094 11 H CA 2.218 57.654 56.048 -1.021 0.000 1.227 11 H CB -1.287 28.017 29.762 -0.764 0.000 1.351 11 H HN 0.717 nan 8.280 nan 0.000 0.483 12 E N 0.532 120.107 120.200 -1.040 0.000 2.086 12 E HA -0.180 4.170 4.350 0.000 0.000 0.205 12 E C 1.469 177.905 176.600 -0.273 0.000 1.027 12 E CA 1.887 57.934 56.400 -0.590 0.000 0.830 12 E CB 0.032 29.407 29.700 -0.540 0.000 0.751 12 E HN 0.357 nan 8.360 nan 0.000 0.456 13 M N 0.098 119.579 119.600 -0.198 0.000 2.608 13 M HA 0.115 4.595 4.480 0.000 0.000 0.224 13 M C 0.969 177.250 176.300 -0.032 0.000 1.204 13 M CA 0.585 55.842 55.300 -0.071 0.000 0.984 13 M CB 0.239 32.834 32.600 -0.009 0.000 1.691 13 M HN 0.089 nan 8.290 nan 0.000 0.469 14 R N 0.417 120.843 120.500 -0.123 0.000 2.650 14 R HA 0.128 4.468 4.340 0.000 0.000 0.212 14 R C 0.112 176.310 176.300 -0.170 0.000 0.904 14 R CA 0.152 56.179 56.100 -0.123 0.000 1.021 14 R CB 0.638 30.874 30.300 -0.106 0.000 1.519 14 R HN 0.555 nan 8.270 nan 0.000 0.639 15 E N 3.686 123.783 120.200 -0.171 0.000 2.417 15 E HA 0.161 4.511 4.350 0.000 0.000 0.261 15 E C -2.284 174.212 176.600 -0.174 0.000 1.000 15 E CA -1.758 54.568 56.400 -0.124 0.000 0.919 15 E CB 0.162 29.829 29.700 -0.055 0.000 0.955 15 E HN -0.125 nan 8.360 nan 0.000 0.455 16 P HA -0.143 nan 4.420 nan 0.000 0.275 16 P C -0.512 176.378 177.300 -0.683 0.000 1.271 16 P CA 0.454 63.211 63.100 -0.572 0.000 0.861 16 P CB 0.329 31.518 31.700 -0.852 0.000 1.071 17 R N -2.086 117.883 120.500 -0.885 0.000 2.979 17 R HA 0.482 4.822 4.340 0.000 0.000 0.286 17 R C -1.810 174.293 176.300 -0.327 0.000 0.972 17 R CA -0.820 54.998 56.100 -0.470 0.000 0.828 17 R CB 0.108 30.301 30.300 -0.178 0.000 1.368 17 R HN 0.185 nan 8.270 nan 0.000 0.511 18 I N 1.068 121.610 120.570 -0.046 0.000 2.378 18 I HA 0.230 4.400 4.170 0.000 0.000 0.291 18 I C 0.870 176.974 176.117 -0.021 0.000 0.992 18 I CA -0.426 60.883 61.300 0.013 0.000 1.154 18 I CB 1.982 40.070 38.000 0.147 0.000 1.315 18 I HN 0.877 nan 8.210 nan 0.000 0.448 19 E N 6.585 126.747 120.200 -0.064 0.000 2.166 19 E HA 0.056 4.406 4.350 0.000 0.000 0.192 19 E C -0.172 176.415 176.600 -0.022 0.000 0.967 19 E CA 0.515 56.875 56.400 -0.067 0.000 0.840 19 E CB 0.640 30.244 29.700 -0.159 0.000 0.795 19 E HN 0.663 nan 8.360 nan 0.000 0.470 20 K N -1.099 119.294 120.400 -0.012 0.000 2.622 20 K HA 0.327 4.647 4.320 0.000 0.000 0.273 20 K C -1.561 175.041 176.600 0.005 0.000 0.957 20 K CA -0.842 55.442 56.287 -0.004 0.000 0.861 20 K CB 1.749 34.239 32.500 -0.017 0.000 1.405 20 K HN -0.125 nan 8.250 nan 0.000 0.406 21 V N 1.642 121.547 119.914 -0.014 0.000 2.349 21 V HA 0.318 4.438 4.120 0.000 0.000 0.284 21 V C -0.416 175.604 176.094 -0.123 0.000 1.014 21 V CA -0.902 61.381 62.300 -0.028 0.000 0.826 21 V CB 1.271 33.116 31.823 0.037 0.000 1.009 21 V HN 0.576 nan 8.190 nan 0.000 0.431 22 V N 5.658 125.502 119.914 -0.117 0.000 2.465 22 V HA 0.477 4.597 4.120 0.000 0.000 0.279 22 V C 0.139 176.132 176.094 -0.168 0.000 1.045 22 V CA -0.446 61.773 62.300 -0.135 0.000 0.938 22 V CB 1.797 33.561 31.823 -0.099 0.000 0.986 22 V HN 0.773 nan 8.190 nan 0.000 0.467 23 V N 3.108 122.909 119.914 -0.190 0.000 2.376 23 V HA 0.676 4.796 4.120 0.000 0.000 0.287 23 V C -0.487 175.569 176.094 -0.062 0.000 1.015 23 V CA -0.350 61.844 62.300 -0.178 0.000 0.834 23 V CB 1.196 32.822 31.823 -0.329 0.000 1.001 23 V HN 1.028 nan 8.190 nan 0.000 0.428 24 H N 5.514 124.497 119.070 -0.146 0.000 2.894 24 H HA 0.741 5.297 4.556 0.000 0.000 0.368 24 H C -1.837 173.431 175.328 -0.100 0.000 1.181 24 H CA -1.679 54.301 56.048 -0.113 0.000 1.146 24 H CB 2.493 32.195 29.762 -0.100 0.000 1.839 24 H HN 0.685 nan 8.280 nan 0.000 0.557 25 M N 2.254 121.272 119.600 -0.970 0.000 2.093 25 M HA 0.273 4.753 4.480 0.000 0.000 0.297 25 M C 0.193 175.943 176.300 -0.916 0.000 0.938 25 M CA -0.798 54.024 55.300 -0.797 0.000 0.920 25 M CB 2.153 34.541 32.600 -0.352 0.000 1.517 25 M HN 0.831 nan 8.290 nan 0.000 0.427 26 G N 3.965 112.337 108.800 -0.713 0.000 2.621 26 G HA2 0.380 4.340 3.960 0.000 0.000 0.306 26 G HA3 0.380 4.340 3.960 0.000 0.000 0.306 26 G C 0.531 175.326 174.900 -0.175 0.000 0.893 26 G CA -0.225 44.757 45.100 -0.196 0.000 1.486 26 G HN 0.783 nan 8.290 nan 0.000 0.477 27 I N 1.563 122.002 120.570 -0.219 0.000 2.558 27 I HA 0.226 4.396 4.170 0.000 0.000 0.229 27 I C 1.978 177.875 176.117 -0.367 0.000 1.060 27 I CA 1.217 62.337 61.300 -0.301 0.000 1.396 27 I CB 0.049 37.830 38.000 -0.364 0.000 1.207 27 I HN 0.553 nan 8.210 nan 0.000 0.423 28 G N 0.456 109.010 108.800 -0.411 0.000 2.161 28 G HA2 -0.017 3.943 3.960 0.000 0.000 0.140 28 G HA3 -0.017 3.943 3.960 0.000 0.000 0.140 28 G C -0.196 174.537 174.900 -0.277 0.000 1.040 28 G CA -0.101 44.826 45.100 -0.288 0.000 0.735 28 G HN 0.878 nan 8.290 nan 0.000 0.496 36 N N 2.091 120.790 118.700 -0.001 0.000 2.609 36 N HA 0.089 4.829 4.740 0.000 0.000 0.190 36 N C 1.161 176.662 175.510 -0.015 0.000 1.157 36 N CA 1.428 54.475 53.050 -0.006 0.000 0.918 36 N CB -0.101 38.386 38.487 -0.000 0.000 0.978 36 N HN 0.699 nan 8.380 nan 0.000 0.448 37 A N 0.721 123.525 122.820 -0.026 0.000 2.132 37 A HA 0.046 4.366 4.320 0.000 0.000 0.213 37 A C 1.988 179.546 177.584 -0.043 0.000 1.154 37 A CA 0.146 52.159 52.037 -0.041 0.000 0.753 37 A CB -0.224 18.736 19.000 -0.066 0.000 0.826 37 A HN 0.301 nan 8.150 nan 0.000 0.469 38 E N 0.372 120.549 120.200 -0.037 0.000 2.204 38 E HA -0.178 4.172 4.350 0.000 0.000 0.195 38 E C 0.945 177.528 176.600 -0.028 0.000 0.990 38 E CA 1.033 57.411 56.400 -0.036 0.000 0.821 38 E CB -0.077 29.605 29.700 -0.029 0.000 0.750 38 E HN 0.545 nan 8.360 nan 0.000 0.477 39 D N 0.932 121.319 120.400 -0.022 0.000 2.078 39 D HA -0.169 4.471 4.640 0.000 0.000 0.193 39 D C 2.230 178.522 176.300 -0.013 0.000 0.990 39 D CA 1.326 55.317 54.000 -0.015 0.000 0.827 39 D CB -0.294 40.499 40.800 -0.011 0.000 0.975 39 D HN 0.312 nan 8.370 nan 0.000 0.451 40 I N -0.972 119.590 120.570 -0.014 0.000 2.208 40 I HA -0.220 3.950 4.170 0.000 0.000 0.245 40 I C 2.502 178.617 176.117 -0.004 0.000 1.097 40 I CA 1.195 62.491 61.300 -0.007 0.000 1.363 40 I CB -0.658 37.337 38.000 -0.009 0.000 1.051 40 I HN -0.064 nan 8.210 nan 0.000 0.413 41 L N 1.470 122.680 121.223 -0.022 0.000 2.131 41 L HA -0.071 4.269 4.340 0.000 0.000 0.210 41 L C 2.818 179.669 176.870 -0.030 0.000 1.092 41 L CA 1.487 56.307 54.840 -0.032 0.000 0.759 41 L CB -0.902 41.120 42.059 -0.061 0.000 0.903 41 L HN 0.449 nan 8.230 nan 0.000 0.435 42 G N -0.352 108.434 108.800 -0.025 0.000 2.402 42 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 42 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 42 G C 1.381 176.279 174.900 -0.004 0.000 1.162 42 G CA 0.528 45.616 45.100 -0.021 0.000 0.777 42 G HN 0.444 nan 8.290 nan 0.000 0.539 43 E N -0.192 120.012 120.200 0.007 0.000 2.076 43 E HA 0.078 4.428 4.350 0.000 0.000 0.190 43 E C 1.702 178.330 176.600 0.046 0.000 0.979 43 E CA 0.144 56.556 56.400 0.020 0.000 0.807 43 E CB -0.003 29.707 29.700 0.016 0.000 0.761 43 E HN 0.399 nan 8.360 nan 0.000 0.454 44 I N 2.149 122.757 120.570 0.064 0.000 3.648 44 I HA -0.043 4.127 4.170 0.000 0.000 0.305 44 I C 0.237 176.483 176.117 0.216 0.000 1.345 44 I CA 0.461 61.846 61.300 0.142 0.000 1.325 44 I CB -0.554 37.538 38.000 0.153 0.000 1.188 44 I HN 0.252 nan 8.210 nan 0.000 0.460 45 T N -3.593 111.029 114.554 0.114 0.000 3.466 45 T HA 0.367 4.717 4.350 0.000 0.000 0.129 45 T C 0.959 175.684 174.700 0.042 0.000 0.752 45 T CA 0.489 62.608 62.100 0.032 0.000 0.777 45 T CB 0.720 69.508 68.868 -0.133 0.000 1.036 45 T HN 0.084 nan 8.240 nan 0.000 0.252 46 G N 1.333 110.134 108.800 0.001 0.000 3.732 46 G HA2 0.231 4.191 3.960 0.000 0.000 0.220 46 G HA3 0.231 4.191 3.960 0.000 0.000 0.220 46 G C -0.236 174.657 174.900 -0.011 0.000 0.903 46 G CA 0.416 45.520 45.100 0.006 0.000 0.896 46 G HN 1.022 nan 8.290 nan 0.000 0.685 47 Q N -0.469 119.314 119.800 -0.029 0.000 2.648 47 Q HA 0.762 5.102 4.340 0.000 0.000 0.300 47 Q C -0.536 175.443 176.000 -0.035 0.000 0.954 47 Q CA -1.195 54.590 55.803 -0.030 0.000 0.757 47 Q CB 0.827 29.544 28.738 -0.034 0.000 1.482 47 Q HN 0.111 nan 8.270 nan 0.000 0.437 48 M N 2.212 121.794 119.600 -0.030 0.000 2.248 48 M HA 0.266 4.746 4.480 0.000 0.000 0.337 48 M C -1.905 174.372 176.300 -0.038 0.000 1.121 48 M CA -1.108 54.175 55.300 -0.030 0.000 1.155 48 M CB 0.299 32.886 32.600 -0.023 0.000 1.514 48 M HN 0.561 nan 8.290 nan 0.000 0.452 49 P HA 0.474 nan 4.420 nan 0.000 0.306 49 P C -1.349 175.932 177.300 -0.031 0.000 1.309 49 P CA -0.468 62.608 63.100 -0.040 0.000 0.759 49 P CB 0.975 32.651 31.700 -0.040 0.000 1.314 50 V N -0.170 119.728 119.914 -0.027 0.000 2.711 50 V HA 0.293 4.413 4.120 0.000 0.000 0.304 50 V C 0.287 176.373 176.094 -0.014 0.000 1.097 50 V CA -0.966 61.322 62.300 -0.020 0.000 0.906 50 V CB 1.735 33.546 31.823 -0.020 0.000 1.015 50 V HN 0.449 nan 8.190 nan 0.000 0.427 51 R N 1.701 122.193 120.500 -0.013 0.000 2.698 51 R HA 0.311 4.651 4.340 0.000 0.000 0.266 51 R C -0.009 176.289 176.300 -0.004 0.000 1.026 51 R CA 0.183 56.276 56.100 -0.011 0.000 1.102 51 R CB 0.419 30.712 30.300 -0.012 0.000 0.978 51 R HN 0.736 nan 8.270 nan 0.000 0.436 52 T N 4.131 118.687 114.554 0.003 0.000 2.786 52 T HA 0.345 4.695 4.350 0.000 0.000 0.283 52 T C 0.272 174.972 174.700 -0.000 0.000 0.992 52 T CA -0.689 61.418 62.100 0.011 0.000 0.954 52 T CB 1.654 70.553 68.868 0.053 0.000 0.934 52 T HN 0.251 nan 8.240 nan 0.000 0.440 53 K N 1.314 121.711 120.400 -0.005 0.000 2.502 53 K HA 0.891 5.211 4.320 0.000 0.000 0.252 53 K C -0.209 176.388 176.600 -0.006 0.000 1.043 53 K CA -1.002 55.282 56.287 -0.007 0.000 0.999 53 K CB 1.052 33.548 32.500 -0.007 0.000 1.343 53 K HN 0.596 nan 8.250 nan 0.000 0.513 54 A N 0.622 123.439 122.820 -0.004 0.000 2.430 54 A HA 0.610 4.930 4.320 0.000 0.000 0.300 54 A C -1.427 176.157 177.584 -0.001 0.000 1.124 54 A CA -0.748 51.288 52.037 -0.002 0.000 0.766 54 A CB 1.203 20.204 19.000 0.001 0.000 1.328 54 A HN 0.590 nan 8.150 nan 0.000 0.424 55 K N 0.961 121.362 120.400 0.001 0.000 2.690 55 K HA 0.585 4.905 4.320 0.000 0.000 0.243 55 K C -1.598 175.005 176.600 0.005 0.000 0.982 55 K CA -0.463 55.825 56.287 0.002 0.000 0.955 55 K CB 1.636 34.135 32.500 -0.002 0.000 1.185 55 K HN 0.739 nan 8.250 nan 0.000 0.467 56 R N 0.434 120.940 120.500 0.009 0.000 5.320 56 R HA -0.064 4.276 4.340 0.000 0.000 0.376 56 R C -1.000 175.311 176.300 0.019 0.000 0.927 56 R CA -0.218 55.890 56.100 0.012 0.000 1.370 56 R CB -0.820 29.486 30.300 0.010 0.000 2.080 56 R HN 0.593 nan 8.270 nan 0.000 0.767 57 T N 2.762 117.330 114.554 0.023 0.000 2.932 57 T HA 0.339 4.689 4.350 0.000 0.000 0.312 57 T C 0.341 175.063 174.700 0.036 0.000 1.071 57 T CA -0.121 62.000 62.100 0.034 0.000 1.128 57 T CB 0.742 69.632 68.868 0.037 0.000 0.984 57 T HN 0.251 nan 8.240 nan 0.000 0.549 58 V N 1.668 121.611 119.914 0.049 0.000 2.914 58 V HA 0.559 4.679 4.120 0.000 0.000 0.314 58 V C 1.450 177.583 176.094 0.065 0.000 1.084 58 V CA -0.706 61.624 62.300 0.049 0.000 0.963 58 V CB 1.868 33.719 31.823 0.047 0.000 1.025 58 V HN 0.967 nan 8.190 nan 0.000 0.432 59 G N 1.198 110.028 108.800 0.051 0.000 2.418 59 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 59 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 59 G C 0.566 175.512 174.900 0.076 0.000 1.158 59 G CA 0.634 45.763 45.100 0.048 0.000 0.771 59 G HN 0.923 nan 8.290 nan 0.000 0.545 60 E N 0.488 120.740 120.200 0.085 0.000 1.855 60 E HA 0.043 4.393 4.350 0.000 0.000 0.259 60 E C -0.141 176.581 176.600 0.202 0.000 1.229 60 E CA -0.810 55.660 56.400 0.117 0.000 1.042 60 E CB -1.075 28.678 29.700 0.088 0.000 1.079 60 E HN 0.380 nan 8.360 nan 0.000 0.434 61 F N 2.395 122.356 119.950 0.019 0.000 2.451 61 F HA -0.282 4.245 4.527 0.000 0.000 0.160 61 F C -0.362 175.454 175.800 0.026 0.000 1.098 61 F CA 0.486 58.497 58.000 0.019 0.000 0.774 61 F CB -0.171 38.838 39.000 0.015 0.000 0.594 61 F HN 0.504 nan 8.300 nan 0.000 0.818 62 D N 2.506 123.067 120.400 0.268 0.000 2.735 62 D HA 0.178 4.818 4.640 0.000 0.000 0.291 62 D C 0.918 177.286 176.300 0.113 0.000 1.205 62 D CA -0.212 53.859 54.000 0.119 0.000 0.777 62 D CB 0.044 40.888 40.800 0.073 0.000 1.234 62 D HN 0.379 nan 8.370 nan 0.000 0.520 63 I N -1.437 119.224 120.570 0.152 0.000 2.206 63 I HA 0.160 4.330 4.170 0.000 0.000 0.239 63 I C 1.309 177.464 176.117 0.064 0.000 1.078 63 I CA -0.061 61.305 61.300 0.110 0.000 1.367 63 I CB -0.259 37.822 38.000 0.134 0.000 1.078 63 I HN -0.040 nan 8.210 nan 0.000 0.413 64 R N 2.569 123.100 120.500 0.052 0.000 2.526 64 R HA -0.162 4.178 4.340 0.000 0.000 0.319 64 R C 1.271 177.582 176.300 0.019 0.000 0.888 64 R CA 0.576 56.692 56.100 0.026 0.000 1.127 64 R CB 0.225 30.529 30.300 0.006 0.000 0.888 64 R HN 0.590 nan 8.270 nan 0.000 0.410 65 E N 3.112 123.322 120.200 0.017 0.000 2.004 65 E HA -0.065 4.285 4.350 0.000 0.000 0.192 65 E C 0.424 177.028 176.600 0.006 0.000 0.987 65 E CA 1.106 57.513 56.400 0.012 0.000 0.822 65 E CB -0.130 29.577 29.700 0.011 0.000 0.779 65 E HN 0.750 nan 8.360 nan 0.000 0.458 66 G N 2.143 110.945 108.800 0.004 0.000 2.770 66 G HA2 0.208 4.168 3.960 0.000 0.000 0.307 66 G HA3 0.208 4.168 3.960 0.000 0.000 0.307 66 G C -1.161 173.738 174.900 -0.003 0.000 0.863 66 G CA -0.110 44.990 45.100 -0.000 0.000 1.595 66 G HN 0.375 nan 8.290 nan 0.000 0.496 67 D N 1.683 122.081 120.400 -0.005 0.000 2.837 67 D HA 0.264 4.904 4.640 0.000 0.000 0.220 67 D C -3.255 173.039 176.300 -0.010 0.000 1.236 67 D CA -1.937 52.058 54.000 -0.008 0.000 0.838 67 D CB 1.588 42.381 40.800 -0.011 0.000 1.647 67 D HN -0.026 nan 8.370 nan 0.000 0.486 68 P HA 0.074 nan 4.420 nan 0.000 0.259 68 P C 0.240 177.528 177.300 -0.020 0.000 1.163 68 P CA 0.451 63.543 63.100 -0.013 0.000 0.760 68 P CB 0.497 32.191 31.700 -0.011 0.000 0.762 69 I N 1.329 121.881 120.570 -0.030 0.000 4.864 69 I HA 0.280 4.450 4.170 0.000 0.000 0.337 69 I C 1.028 177.097 176.117 -0.080 0.000 1.283 69 I CA 0.168 61.434 61.300 -0.058 0.000 1.350 69 I CB 0.957 38.935 38.000 -0.036 0.000 1.412 69 I HN 0.491 nan 8.210 nan 0.000 0.487 70 G N 0.940 109.714 108.800 -0.043 0.000 2.561 70 G HA2 0.792 4.752 3.960 0.000 0.000 0.310 70 G HA3 0.792 4.752 3.960 0.000 0.000 0.310 70 G C -2.010 172.878 174.900 -0.019 0.000 1.292 70 G CA 0.175 45.245 45.100 -0.049 0.000 0.811 70 G HN 0.158 nan 8.290 nan 0.000 0.482 71 A N -0.740 122.073 122.820 -0.012 0.000 2.599 71 A HA 0.963 5.283 4.320 0.000 0.000 0.290 71 A C -0.922 176.684 177.584 0.037 0.000 1.101 71 A CA 0.127 52.163 52.037 -0.002 0.000 0.674 71 A CB 2.046 21.021 19.000 -0.041 0.000 1.277 71 A HN 1.641 nan 8.150 nan 0.000 0.419 72 K N -0.963 119.445 120.400 0.014 0.000 2.615 72 K HA 0.752 5.072 4.320 0.000 0.000 0.291 72 K C -2.021 174.553 176.600 -0.043 0.000 1.017 72 K CA -0.832 55.463 56.287 0.014 0.000 0.882 72 K CB 1.740 34.264 32.500 0.041 0.000 1.522 72 K HN 0.815 nan 8.250 nan 0.000 0.412 73 V N 1.124 120.991 119.914 -0.080 0.000 2.612 73 V HA 0.366 4.486 4.120 0.000 0.000 0.301 73 V C -0.887 175.128 176.094 -0.132 0.000 1.059 73 V CA -0.623 61.611 62.300 -0.110 0.000 0.886 73 V CB 1.847 33.579 31.823 -0.152 0.000 1.007 73 V HN 0.934 nan 8.190 nan 0.000 0.426 74 T N 3.616 118.111 114.554 -0.098 0.000 2.753 74 T HA 0.753 5.103 4.350 0.000 0.000 0.297 74 T C -0.552 174.095 174.700 -0.088 0.000 0.981 74 T CA -0.432 61.615 62.100 -0.089 0.000 0.956 74 T CB 0.494 69.329 68.868 -0.054 0.000 0.936 74 T HN 0.369 nan 8.240 nan 0.000 0.463 75 L N 3.651 124.808 121.223 -0.111 0.000 2.322 75 L HA 0.676 5.016 4.340 0.000 0.000 0.279 75 L C 0.692 177.541 176.870 -0.035 0.000 1.036 75 L CA -0.976 53.812 54.840 -0.086 0.000 0.807 75 L CB 1.495 43.471 42.059 -0.139 0.000 1.226 75 L HN 0.588 nan 8.230 nan 0.000 0.433 76 R N 1.264 121.756 120.500 -0.013 0.000 2.836 76 R HA 0.444 4.784 4.340 0.000 0.000 0.269 76 R C -0.872 175.440 176.300 0.021 0.000 1.010 76 R CA -0.930 55.174 56.100 0.008 0.000 0.930 76 R CB 1.715 32.019 30.300 0.005 0.000 1.218 76 R HN 0.683 nan 8.270 nan 0.000 0.473 77 D N 0.785 121.203 120.400 0.030 0.000 3.245 77 D HA -0.269 4.371 4.640 0.000 0.000 0.196 77 D C 0.899 177.226 176.300 0.046 0.000 1.370 77 D CA 1.558 55.580 54.000 0.036 0.000 1.087 77 D CB -0.183 40.632 40.800 0.026 0.000 0.612 77 D HN 0.731 nan 8.370 nan 0.000 0.704 78 E N -0.010 120.214 120.200 0.040 0.000 2.058 78 E HA -0.181 4.169 4.350 0.000 0.000 0.194 78 E C 2.224 178.856 176.600 0.054 0.000 0.997 78 E CA 1.349 57.776 56.400 0.044 0.000 0.801 78 E CB -0.175 29.546 29.700 0.033 0.000 0.746 78 E HN 0.357 nan 8.360 nan 0.000 0.450 79 M N 0.279 119.904 119.600 0.042 0.000 2.192 79 M HA -0.226 4.254 4.480 0.000 0.000 0.259 79 M C 2.381 178.725 176.300 0.073 0.000 1.071 79 M CA 1.466 56.793 55.300 0.044 0.000 1.082 79 M CB -0.916 31.691 32.600 0.012 0.000 1.373 79 M HN 0.141 nan 8.290 nan 0.000 0.408 80 A N -0.246 122.617 122.820 0.071 0.000 1.898 80 A HA -0.099 4.221 4.320 0.000 0.000 0.214 80 A C 2.065 179.759 177.584 0.183 0.000 1.183 80 A CA 1.171 53.273 52.037 0.108 0.000 0.622 80 A CB -0.430 18.615 19.000 0.076 0.000 0.824 80 A HN 0.529 nan 8.150 nan 0.000 0.444 81 E N 0.077 120.356 120.200 0.131 0.000 2.028 81 E HA -0.170 4.180 4.350 0.000 0.000 0.191 81 E C 1.656 178.316 176.600 0.099 0.000 0.988 81 E CA 1.175 57.643 56.400 0.113 0.000 0.799 81 E CB -0.238 29.508 29.700 0.077 0.000 0.755 81 E HN 0.668 nan 8.360 nan 0.000 0.447 82 E N -0.294 119.960 120.200 0.090 0.000 2.492 82 E HA -0.187 4.163 4.350 0.000 0.000 0.204 82 E C 1.252 177.920 176.600 0.113 0.000 1.073 82 E CA 0.469 56.911 56.400 0.070 0.000 0.887 82 E CB -0.048 29.689 29.700 0.063 0.000 0.813 82 E HN 0.223 nan 8.360 nan 0.000 0.562 83 F N -0.392 119.564 119.950 0.009 0.000 2.553 83 F HA 0.162 4.689 4.527 0.000 0.000 0.282 83 F C 1.499 177.319 175.800 0.033 0.000 1.089 83 F CA 0.182 58.191 58.000 0.014 0.000 1.411 83 F CB 0.212 39.220 39.000 0.013 0.000 1.125 83 F HN -0.128 nan 8.300 nan 0.000 0.610 84 L N 0.360 121.620 121.223 0.062 0.000 2.141 84 L HA -0.116 4.224 4.340 0.000 0.000 0.209 84 L C 1.482 178.295 176.870 -0.096 0.000 1.094 84 L CA 0.928 55.769 54.840 0.001 0.000 0.763 84 L CB -0.729 41.410 42.059 0.133 0.000 0.908 84 L HN 0.143 nan 8.230 nan 0.000 0.437 85 Q N 0.006 119.748 119.800 -0.096 0.000 2.362 85 Q HA -0.039 4.301 4.340 0.000 0.000 0.215 85 Q C 0.825 176.730 176.000 -0.158 0.000 0.944 85 Q CA 1.005 56.722 55.803 -0.143 0.000 0.964 85 Q CB -0.140 28.514 28.738 -0.140 0.000 0.998 85 Q HN 0.652 nan 8.270 nan 0.000 0.488 86 T N -6.541 107.895 114.554 -0.196 0.000 3.466 86 T HA 0.144 4.494 4.350 0.000 0.000 0.281 86 T C 1.573 176.125 174.700 -0.248 0.000 0.857 86 T CA 0.206 62.184 62.100 -0.203 0.000 0.961 86 T CB -0.525 68.217 68.868 -0.210 0.000 1.211 86 T HN 0.144 nan 8.240 nan 0.000 0.559 87 A N 2.621 125.196 122.820 -0.409 0.000 1.821 87 A HA 0.260 4.580 4.320 0.000 0.000 0.215 87 A C 2.184 179.751 177.584 -0.028 0.000 1.216 87 A CA 1.691 53.524 52.037 -0.340 0.000 0.615 87 A CB -1.311 17.324 19.000 -0.608 0.000 0.862 87 A HN 0.431 nan 8.150 nan 0.000 0.450 88 L N -0.177 121.027 121.223 -0.033 0.000 2.082 88 L HA -0.261 4.079 4.340 0.000 0.000 0.223 88 L C -0.245 176.522 176.870 -0.172 0.000 1.086 88 L CA 2.282 57.005 54.840 -0.196 0.000 0.793 88 L CB -2.083 39.919 42.059 -0.096 0.000 0.896 88 L HN 0.270 nan 8.230 nan 0.000 0.441 89 P HA -0.219 nan 4.420 nan 0.000 0.213 89 P C 1.461 178.727 177.300 -0.057 0.000 1.176 89 P CA 1.475 64.532 63.100 -0.072 0.000 0.919 89 P CB -0.097 31.560 31.700 -0.072 0.000 0.791 90 L N -2.115 119.086 121.223 -0.036 0.000 2.885 90 L HA 0.074 4.414 4.340 0.000 0.000 0.258 90 L C 0.759 177.644 176.870 0.024 0.000 1.146 90 L CA -0.233 54.607 54.840 0.000 0.000 0.922 90 L CB -1.313 40.755 42.059 0.015 0.000 1.138 90 L HN -0.042 nan 8.230 nan 0.000 0.431 91 A N 0.027 122.819 122.820 -0.046 0.000 2.393 91 A HA 0.524 4.844 4.320 0.000 0.000 0.306 91 A C -0.211 177.322 177.584 -0.085 0.000 1.050 91 A CA -0.571 51.417 52.037 -0.082 0.000 0.724 91 A CB 0.939 19.701 19.000 -0.396 0.000 1.248 91 A HN 0.288 nan 8.150 nan 0.000 0.424 92 E N 2.823 123.008 120.200 -0.026 0.000 2.282 92 E HA 0.265 4.615 4.350 0.000 0.000 0.247 92 E C -0.762 175.848 176.600 0.016 0.000 1.113 92 E CA -0.271 56.127 56.400 -0.004 0.000 1.095 92 E CB 0.199 29.909 29.700 0.017 0.000 1.328 92 E HN 0.607 nan 8.360 nan 0.000 0.463 93 L N 1.805 123.030 121.223 0.002 0.000 2.615 93 L HA -0.018 4.322 4.340 0.000 0.000 0.284 93 L C 0.599 177.546 176.870 0.127 0.000 1.237 93 L CA 0.207 55.101 54.840 0.091 0.000 0.905 93 L CB -0.109 42.031 42.059 0.134 0.000 1.149 93 L HN 0.393 nan 8.230 nan 0.000 0.499 94 A N 3.208 126.142 122.820 0.190 0.000 2.392 94 A HA 0.696 5.016 4.320 0.000 0.000 0.283 94 A C 0.749 178.452 177.584 0.197 0.000 1.197 94 A CA -0.283 51.844 52.037 0.150 0.000 0.895 94 A CB 1.051 20.127 19.000 0.126 0.000 1.400 94 A HN 0.694 nan 8.150 nan 0.000 0.461 95 T N 0.474 115.095 114.554 0.112 0.000 2.837 95 T HA -0.042 4.308 4.350 0.000 0.000 0.242 95 T C 2.179 176.984 174.700 0.175 0.000 1.044 95 T CA 1.890 64.029 62.100 0.065 0.000 1.202 95 T CB -0.736 68.129 68.868 -0.005 0.000 0.905 95 T HN 1.044 nan 8.240 nan 0.000 0.413 96 S N 2.262 118.041 115.700 0.132 0.000 2.461 96 S HA -0.251 4.219 4.470 0.000 0.000 0.249 96 S C 1.733 176.451 174.600 0.198 0.000 1.012 96 S CA 1.137 59.420 58.200 0.138 0.000 0.982 96 S CB -0.853 62.405 63.200 0.095 0.000 0.764 96 S HN 0.536 nan 8.310 nan 0.000 0.506 97 Q N -0.192 119.768 119.800 0.267 0.000 2.515 97 Q HA 0.190 4.530 4.340 0.000 0.000 0.212 97 Q C -0.690 175.489 176.000 0.299 0.000 0.970 97 Q CA 0.243 56.209 55.803 0.271 0.000 0.941 97 Q CB -0.128 28.781 28.738 0.286 0.000 0.998 97 Q HN 0.575 nan 8.270 nan 0.000 0.518 98 F N 0.385 120.409 119.950 0.123 0.000 2.399 98 F HA 0.128 4.655 4.527 0.000 0.000 0.334 98 F C 0.860 176.706 175.800 0.077 0.000 1.097 98 F CA -1.445 56.614 58.000 0.099 0.000 1.076 98 F CB 1.115 40.118 39.000 0.006 0.000 1.162 98 F HN -0.099 nan 8.300 nan 0.000 0.495 99 D N 0.789 121.283 120.400 0.157 0.000 2.080 99 D HA 0.010 4.650 4.640 0.000 0.000 0.267 99 D C 0.317 176.686 176.300 0.115 0.000 1.165 99 D CA 0.902 54.968 54.000 0.110 0.000 0.982 99 D CB 0.458 41.299 40.800 0.068 0.000 1.172 99 D HN 0.587 nan 8.370 nan 0.000 0.503 100 D N -2.617 117.831 120.400 0.080 0.000 2.448 100 D HA 0.144 4.784 4.640 0.000 0.000 0.256 100 D C 0.143 176.474 176.300 0.052 0.000 1.108 100 D CA 0.152 54.191 54.000 0.066 0.000 0.848 100 D CB 0.702 41.534 40.800 0.053 0.000 1.281 100 D HN 0.148 nan 8.370 nan 0.000 0.509 101 T N -0.107 114.475 114.554 0.046 0.000 3.223 101 T HA 0.408 4.758 4.350 0.000 0.000 0.259 101 T C 1.026 175.730 174.700 0.008 0.000 1.015 101 T CA 0.281 62.397 62.100 0.027 0.000 0.908 101 T CB 0.394 69.281 68.868 0.032 0.000 1.054 101 T HN 0.272 nan 8.240 nan 0.000 0.567 102 G N 2.267 111.089 108.800 0.037 0.000 2.298 102 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 102 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 102 G C -0.285 174.611 174.900 -0.008 0.000 1.075 102 G CA -0.349 44.776 45.100 0.040 0.000 0.960 102 G HN 0.593 nan 8.290 nan 0.000 0.502 103 N N -1.011 117.689 118.700 0.001 0.000 2.469 103 N HA 0.907 5.647 4.740 0.000 0.000 0.286 103 N C -0.423 175.103 175.510 0.027 0.000 1.275 103 N CA -0.708 52.363 53.050 0.034 0.000 0.790 103 N CB 1.905 40.425 38.487 0.056 0.000 1.446 103 N HN 0.577 nan 8.380 nan 0.000 0.501 104 F N -2.356 117.437 119.950 -0.262 0.000 2.746 104 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 104 F C -1.557 174.189 175.800 -0.090 0.000 1.135 104 F CA -1.027 56.795 58.000 -0.297 0.000 0.954 104 F CB 1.573 40.117 39.000 -0.761 0.000 1.276 104 F HN 0.341 nan 8.300 nan 0.000 0.440 105 S N 2.626 118.261 115.700 -0.108 0.000 2.672 105 S HA 0.736 5.206 4.470 0.000 0.000 0.291 105 S C -1.358 173.202 174.600 -0.066 0.000 1.145 105 S CA -0.574 57.515 58.200 -0.185 0.000 1.013 105 S CB 0.965 64.092 63.200 -0.121 0.000 1.017 105 S HN 0.801 nan 8.310 nan 0.000 0.487 106 F N 2.651 122.442 119.950 -0.265 0.000 2.458 106 F HA 0.960 5.487 4.527 -0.000 0.000 0.336 106 F C 0.503 176.257 175.800 -0.077 0.000 1.114 106 F CA -0.239 57.675 58.000 -0.143 0.000 0.987 106 F CB 0.919 39.828 39.000 -0.153 0.000 1.130 106 F HN 0.984 nan 8.300 nan 0.000 0.458 129 D N 4.202 124.542 120.400 -0.099 0.000 2.342 129 D HA 0.662 5.302 4.640 0.000 0.000 0.243 129 D C -0.950 175.207 176.300 -0.239 0.000 1.019 129 D CA -0.280 53.637 54.000 -0.139 0.000 0.864 129 D CB 3.181 43.972 40.800 -0.015 0.000 1.315 129 D HN 0.269 nan 8.370 nan 0.000 0.468 130 V N 1.567 121.185 119.914 -0.495 0.000 2.482 130 V HA 0.339 4.459 4.120 0.000 0.000 0.295 130 V C -0.233 175.508 176.094 -0.589 0.000 1.026 130 V CA -0.476 61.470 62.300 -0.590 0.000 0.856 130 V CB 1.860 33.080 31.823 -1.006 0.000 1.001 130 V HN 0.532 nan 8.190 nan 0.000 0.424 131 T N 4.146 118.520 114.554 -0.302 0.000 2.829 131 T HA 0.676 5.026 4.350 0.000 0.000 0.280 131 T C -0.441 174.197 174.700 -0.104 0.000 0.999 131 T CA -0.525 61.445 62.100 -0.217 0.000 0.983 131 T CB 1.999 70.784 68.868 -0.138 0.000 0.968 131 T HN 0.318 nan 8.240 nan 0.000 0.446 132 V N 3.381 123.271 119.914 -0.040 0.000 2.448 132 V HA 0.431 4.551 4.120 0.000 0.000 0.295 132 V C 0.053 176.252 176.094 0.175 0.000 1.025 132 V CA -0.978 61.412 62.300 0.150 0.000 0.859 132 V CB 1.573 33.648 31.823 0.419 0.000 0.988 132 V HN 0.874 nan 8.190 nan 0.000 0.431 133 N N 4.541 123.287 118.700 0.077 0.000 2.457 133 N HA 0.581 5.321 4.740 0.000 0.000 0.250 133 N C -1.205 174.273 175.510 -0.054 0.000 0.982 133 N CA -0.535 52.513 53.050 -0.003 0.000 0.941 133 N CB 0.852 39.306 38.487 -0.056 0.000 1.120 133 N HN 0.579 nan 8.380 nan 0.000 0.505 134 L N 3.316 124.489 121.223 -0.083 0.000 2.317 134 L HA 0.750 5.090 4.340 0.000 0.000 0.281 134 L C -0.338 176.371 176.870 -0.268 0.000 1.024 134 L CA -0.810 53.928 54.840 -0.170 0.000 0.810 134 L CB 1.723 43.696 42.059 -0.144 0.000 1.240 134 L HN 0.228 nan 8.230 nan 0.000 0.427 135 V N 2.855 122.572 119.914 -0.328 0.000 3.236 135 V HA 0.441 4.561 4.120 0.000 0.000 0.287 135 V C -1.145 174.778 176.094 -0.285 0.000 1.491 135 V CA -0.786 61.311 62.300 -0.338 0.000 1.037 135 V CB 2.656 34.142 31.823 -0.562 0.000 1.160 135 V HN 0.881 nan 8.190 nan 0.000 0.453 136 R N 3.552 123.909 120.500 -0.239 0.000 2.543 136 R HA 0.517 4.857 4.340 0.000 0.000 0.268 136 R C -2.174 174.079 176.300 -0.077 0.000 1.067 136 R CA -1.439 54.535 56.100 -0.210 0.000 1.142 136 R CB -0.316 29.786 30.300 -0.329 0.000 1.110 136 R HN 0.463 nan 8.270 nan 0.000 0.549 137 P HA -0.146 nan 4.420 nan 0.000 0.245 137 P C 0.476 177.838 177.300 0.103 0.000 1.203 137 P CA 1.415 64.530 63.100 0.025 0.000 0.754 137 P CB -0.183 31.520 31.700 0.004 0.000 0.896 138 G N -2.252 106.655 108.800 0.179 0.000 2.692 138 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 138 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 138 G C 1.030 176.047 174.900 0.196 0.000 1.166 138 G CA 0.061 45.291 45.100 0.215 0.000 0.844 138 G HN 0.041 nan 8.290 nan 0.000 0.596 139 Y N 1.412 121.746 120.300 0.057 0.000 2.624 139 Y HA -0.442 4.108 4.550 0.000 0.000 0.241 139 Y C 2.722 178.633 175.900 0.018 0.000 1.418 139 Y CA 2.853 60.970 58.100 0.028 0.000 0.956 139 Y CB -0.480 37.983 38.460 0.005 0.000 0.745 139 Y HN 0.264 nan 8.280 nan 0.000 0.550 140 R N -0.045 120.518 120.500 0.104 0.000 2.204 140 R HA -0.213 4.127 4.340 0.000 0.000 0.253 140 R C 1.861 178.135 176.300 -0.044 0.000 1.172 140 R CA 2.008 58.117 56.100 0.016 0.000 0.994 140 R CB -0.555 29.766 30.300 0.036 0.000 0.874 140 R HN 0.380 nan 8.270 nan 0.000 0.462 141 V N 0.516 120.409 119.914 -0.034 0.000 2.392 141 V HA -0.217 3.903 4.120 0.000 0.000 0.249 141 V C 2.372 178.408 176.094 -0.096 0.000 1.059 141 V CA 1.989 64.259 62.300 -0.049 0.000 1.051 141 V CB -0.690 31.116 31.823 -0.030 0.000 0.658 141 V HN 0.566 nan 8.190 nan 0.000 0.455 142 A N -1.402 121.310 122.820 -0.180 0.000 2.147 142 A HA 0.083 4.403 4.320 0.000 0.000 0.211 142 A C 2.018 179.441 177.584 -0.268 0.000 1.160 142 A CA 0.445 52.334 52.037 -0.246 0.000 0.781 142 A CB -0.035 18.746 19.000 -0.365 0.000 0.842 142 A HN 0.329 nan 8.150 nan 0.000 0.475 143 K N 0.431 120.675 120.400 -0.260 0.000 2.353 143 K HA 0.096 4.416 4.320 0.000 0.000 0.195 143 K C 0.781 177.330 176.600 -0.085 0.000 1.031 143 K CA 0.074 56.257 56.287 -0.173 0.000 1.079 143 K CB 0.158 32.574 32.500 -0.141 0.000 0.857 143 K HN 0.778 nan 8.250 nan 0.000 0.535 144 R N 0.253 120.709 120.500 -0.072 0.000 2.652 144 R HA 0.198 4.538 4.340 0.000 0.000 0.272 144 R C 0.126 176.402 176.300 -0.041 0.000 1.162 144 R CA -0.310 55.765 56.100 -0.043 0.000 1.199 144 R CB 0.347 30.627 30.300 -0.033 0.000 1.166 144 R HN -0.297 nan 8.270 nan 0.000 0.597 145 D N -0.027 120.356 120.400 -0.029 0.000 2.232 145 D HA -0.002 4.638 4.640 0.000 0.000 0.220 145 D C -0.208 176.078 176.300 -0.024 0.000 0.982 145 D CA 1.122 55.107 54.000 -0.025 0.000 0.892 145 D CB 0.023 40.812 40.800 -0.018 0.000 1.040 145 D HN 0.392 nan 8.370 nan 0.000 0.463 146 K N 0.927 121.314 120.400 -0.021 0.000 2.368 146 K HA 0.468 4.788 4.320 0.000 0.000 0.282 146 K C 0.419 177.006 176.600 -0.022 0.000 1.035 146 K CA 0.192 56.467 56.287 -0.019 0.000 0.973 146 K CB 0.969 33.460 32.500 -0.015 0.000 0.957 146 K HN 0.090 nan 8.250 nan 0.000 0.474 147 A N 1.640 124.448 122.820 -0.021 0.000 2.715 147 A HA -0.223 4.097 4.320 0.000 0.000 0.301 147 A C 0.609 178.176 177.584 -0.028 0.000 1.515 147 A CA 0.992 53.016 52.037 -0.022 0.000 0.816 147 A CB -2.422 16.567 19.000 -0.019 0.000 1.004 147 A HN 0.852 nan 8.150 nan 0.000 0.483 148 S N -1.413 114.266 115.700 -0.034 0.000 2.596 148 S HA 0.676 5.146 4.470 0.000 0.000 0.260 148 S C 0.181 174.754 174.600 -0.045 0.000 1.336 148 S CA 0.468 58.640 58.200 -0.046 0.000 0.993 148 S CB 1.177 64.343 63.200 -0.057 0.000 0.923 148 S HN 1.066 nan 8.310 nan 0.000 0.567 149 R N -0.726 119.740 120.500 -0.056 0.000 2.664 149 R HA 0.448 4.788 4.340 0.000 0.000 0.266 149 R C -1.092 175.173 176.300 -0.058 0.000 1.046 149 R CA -0.216 55.856 56.100 -0.047 0.000 0.885 149 R CB 2.006 32.284 30.300 -0.037 0.000 1.254 149 R HN 0.810 nan 8.270 nan 0.000 0.465 150 S N 2.542 118.216 115.700 -0.044 0.000 2.592 150 S HA 0.372 4.842 4.470 0.000 0.000 0.271 150 S C 0.243 174.835 174.600 -0.014 0.000 1.326 150 S CA -0.638 57.537 58.200 -0.041 0.000 1.024 150 S CB 0.419 63.606 63.200 -0.021 0.000 0.921 150 S HN 0.373 nan 8.310 nan 0.000 0.527 151 I N 4.894 125.471 120.570 0.011 0.000 2.533 151 I HA 0.222 4.392 4.170 0.000 0.000 0.284 151 I C -1.939 174.225 176.117 0.078 0.000 1.109 151 I CA -2.314 59.031 61.300 0.074 0.000 1.412 151 I CB -0.262 37.837 38.000 0.164 0.000 1.396 151 I HN 0.461 nan 8.210 nan 0.000 0.543 152 P HA 0.062 nan 4.420 nan 0.000 0.266 152 P C 1.024 178.382 177.300 0.096 0.000 1.195 152 P CA 0.046 63.182 63.100 0.060 0.000 0.768 152 P CB 0.369 32.088 31.700 0.032 0.000 0.838 153 T N 0.456 115.052 114.554 0.070 0.000 2.822 153 T HA -0.204 4.146 4.350 0.000 0.000 0.270 153 T C 0.907 175.657 174.700 0.084 0.000 1.064 153 T CA 1.256 63.398 62.100 0.070 0.000 1.131 153 T CB -0.595 68.302 68.868 0.049 0.000 0.858 153 T HN 0.312 nan 8.240 nan 0.000 0.483 154 K N 0.493 120.948 120.400 0.092 0.000 2.632 154 K HA 0.141 4.461 4.320 0.000 0.000 0.196 154 K C 0.982 177.693 176.600 0.184 0.000 1.023 154 K CA 0.416 56.766 56.287 0.105 0.000 1.098 154 K CB -0.207 32.342 32.500 0.081 0.000 0.862 154 K HN 0.520 nan 8.250 nan 0.000 0.504 155 H N -0.730 118.361 119.070 0.035 0.000 3.480 155 H HA 0.251 4.807 4.556 0.000 0.000 0.257 155 H C -0.415 174.934 175.328 0.035 0.000 1.196 155 H CA -0.329 55.741 56.048 0.036 0.000 1.100 155 H CB 0.518 30.303 29.762 0.038 0.000 1.683 155 H HN -0.132 nan 8.280 nan 0.000 0.702 156 R N 0.448 120.978 120.500 0.049 0.000 2.528 156 R HA 0.274 4.614 4.340 0.000 0.000 0.271 156 R C -0.366 175.910 176.300 -0.040 0.000 1.056 156 R CA -0.820 55.286 56.100 0.009 0.000 1.117 156 R CB 0.923 31.249 30.300 0.045 0.000 1.085 156 R HN 0.043 nan 8.270 nan 0.000 0.530 157 L N 1.334 122.523 121.223 -0.056 0.000 2.454 157 L HA 0.280 4.620 4.340 0.000 0.000 0.256 157 L C 0.151 177.013 176.870 -0.014 0.000 1.136 157 L CA 0.144 54.948 54.840 -0.061 0.000 0.804 157 L CB 0.396 42.399 42.059 -0.094 0.000 1.181 157 L HN 0.576 nan 8.230 nan 0.000 0.469 158 N N -0.778 117.920 118.700 -0.003 0.000 2.509 158 N HA 0.465 5.205 4.740 0.000 0.000 0.280 158 N C -2.248 173.282 175.510 0.033 0.000 1.306 158 N CA -1.230 51.831 53.050 0.018 0.000 0.782 158 N CB 0.837 39.331 38.487 0.011 0.000 1.493 158 N HN 0.154 nan 8.380 nan 0.000 0.498 159 P HA -0.167 nan 4.420 nan 0.000 0.218 159 P C 0.429 177.686 177.300 -0.072 0.000 1.146 159 P CA 1.457 64.584 63.100 0.043 0.000 0.813 159 P CB 0.217 31.936 31.700 0.032 0.000 0.778 160 A N 0.204 122.993 122.820 -0.051 0.000 1.826 160 A HA -0.180 4.140 4.320 0.000 0.000 0.214 160 A C 1.986 179.537 177.584 -0.054 0.000 1.212 160 A CA 1.748 53.742 52.037 -0.071 0.000 0.605 160 A CB -1.464 17.514 19.000 -0.037 0.000 0.861 160 A HN 0.080 nan 8.150 nan 0.000 0.447 161 D N 0.248 120.639 120.400 -0.016 0.000 2.357 161 D HA -0.087 4.553 4.640 0.000 0.000 0.216 161 D C 1.866 178.190 176.300 0.040 0.000 0.973 161 D CA 1.265 55.270 54.000 0.008 0.000 0.912 161 D CB -0.124 40.670 40.800 -0.009 0.000 0.900 161 D HN 0.463 nan 8.370 nan 0.000 0.501 162 A N 0.439 123.276 122.820 0.029 0.000 1.862 162 A HA -0.017 4.303 4.320 0.000 0.000 0.211 162 A C 2.432 180.023 177.584 0.011 0.000 1.220 162 A CA 0.293 52.399 52.037 0.115 0.000 0.616 162 A CB -0.613 18.552 19.000 0.275 0.000 0.878 162 A HN 0.096 nan 8.150 nan 0.000 0.453 163 V N 0.487 120.214 119.914 -0.311 0.000 2.636 163 V HA -0.269 3.851 4.120 0.000 0.000 0.258 163 V C 2.564 178.548 176.094 -0.184 0.000 1.092 163 V CA 1.822 63.837 62.300 -0.474 0.000 1.110 163 V CB -1.460 30.068 31.823 -0.491 0.000 0.685 163 V HN 0.647 nan 8.190 nan 0.000 0.481 164 A N -0.310 122.464 122.820 -0.076 0.000 2.478 164 A HA 0.057 4.377 4.320 0.000 0.000 0.210 164 A C 1.835 179.439 177.584 0.034 0.000 1.728 164 A CA 0.962 52.988 52.037 -0.019 0.000 0.622 164 A CB -0.997 18.012 19.000 0.014 0.000 1.231 164 A HN 0.366 nan 8.150 nan 0.000 0.497 165 F N 0.902 120.826 119.950 -0.042 0.000 2.115 165 F HA -0.393 4.134 4.527 0.000 0.000 0.279 165 F C 1.911 177.710 175.800 -0.002 0.000 1.092 165 F CA 2.708 60.696 58.000 -0.021 0.000 1.346 165 F CB -0.802 38.185 39.000 -0.021 0.000 0.919 165 F HN 0.291 nan 8.300 nan 0.000 0.505 166 I N -0.128 120.400 120.570 -0.071 0.000 2.113 166 I HA -0.304 3.866 4.170 0.000 0.000 0.238 166 I C 2.454 178.495 176.117 -0.127 0.000 1.070 166 I CA 1.931 63.151 61.300 -0.133 0.000 1.332 166 I CB -0.981 37.074 38.000 0.092 0.000 1.044 166 I HN 0.339 nan 8.210 nan 0.000 0.402 167 E N 0.885 121.043 120.200 -0.071 0.000 2.187 167 E HA -0.293 4.057 4.350 0.000 0.000 0.199 167 E C 1.688 178.225 176.600 -0.105 0.000 1.004 167 E CA 1.397 57.755 56.400 -0.071 0.000 0.813 167 E CB -0.064 29.588 29.700 -0.080 0.000 0.736 167 E HN 0.304 nan 8.360 nan 0.000 0.468 168 S N -0.226 115.384 115.700 -0.151 0.000 3.033 168 S HA 0.019 4.489 4.470 0.000 0.000 0.258 168 S C -0.714 173.773 174.600 -0.188 0.000 1.207 168 S CA 0.373 58.471 58.200 -0.170 0.000 1.248 168 S CB -0.315 62.783 63.200 -0.170 0.000 0.932 168 S HN 0.186 nan 8.310 nan 0.000 0.472 169 T N 2.342 116.825 114.554 -0.118 0.000 3.824 169 T HA 0.194 4.544 4.350 0.000 0.000 0.232 169 T C -1.555 173.309 174.700 0.273 0.000 0.927 169 T CA -0.535 61.599 62.100 0.057 0.000 1.620 169 T CB -0.309 68.555 68.868 -0.006 0.000 0.762 169 T HN 0.340 nan 8.240 nan 0.000 0.619 170 Y N 1.320 121.578 120.300 -0.071 0.000 2.973 170 Y HA -0.144 4.406 4.550 -0.000 0.000 0.153 170 Y C 0.400 176.270 175.900 -0.049 0.000 1.748 170 Y CA 0.757 58.825 58.100 -0.053 0.000 0.920 170 Y CB -2.054 36.378 38.460 -0.047 0.000 1.478 170 Y HN 0.943 nan 8.280 nan 0.000 0.366 171 D N -3.150 117.273 120.400 0.039 0.000 2.960 171 D HA 0.584 5.224 4.640 0.000 0.000 0.317 171 D C -1.606 174.687 176.300 -0.012 0.000 1.298 171 D CA -0.748 53.263 54.000 0.019 0.000 0.725 171 D CB 0.563 41.380 40.800 0.027 0.000 1.281 171 D HN 0.107 nan 8.370 nan 0.000 0.446 172 V N 0.332 120.240 119.914 -0.010 0.000 2.876 172 V HA 0.488 4.608 4.120 0.000 0.000 0.312 172 V C 0.935 177.017 176.094 -0.020 0.000 1.085 172 V CA -0.487 61.800 62.300 -0.023 0.000 0.945 172 V CB 1.334 33.144 31.823 -0.023 0.000 1.017 172 V HN 0.840 nan 8.190 nan 0.000 0.428 173 E N 2.637 122.807 120.200 -0.050 0.000 4.326 173 E HA 0.055 4.405 4.350 0.000 0.000 0.579 173 E C 0.449 177.018 176.600 -0.051 0.000 0.353 173 E CA -0.220 56.130 56.400 -0.084 0.000 3.853 173 E CB -0.360 29.256 29.700 -0.139 0.000 2.282 173 E HN 0.274 nan 8.360 nan 0.000 0.303 174 V N 0.000 119.868 119.914 -0.077 0.000 2.409 174 V HA 0.000 4.120 4.120 0.000 0.000 0.244 174 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556