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 1ny1_1_A DATA FIRST_RESID 24 DATA SEQUENCE VPNEPINWGF KRSVNHQPPD AGKQLNSLIE KYDAFYLGNT KEKTIYLTFD DATA SEQUENCE NGYENGYTPK VLDVLKKHRV TGTFFVTGHF VKDQPQLIKR XSDEGHIIGN DATA SEQUENCE HSFHHPDLTT KTADQIQDEL DSVNEEVYKI TGKQDNLYLR PPRGVFSEYV DATA SEQUENCE LKETKRLGYQ TVFWSVAFVD WKINNQKGKK YAYDHXIKQA HPGAIYLLHT DATA SEQUENCE VSRDNAEALD DAITDLKKQG YTFKSIDDLX FEKE 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.154 176.094 0.099 0.000 1.182 24 V CA 0.000 62.375 62.300 0.126 0.000 1.235 24 V CB 0.000 31.930 31.823 0.178 0.000 1.184 25 P HA 0.349 nan 4.420 nan 0.000 0.269 25 P C -0.611 176.726 177.300 0.062 0.000 1.215 25 P CA 0.211 63.341 63.100 0.050 0.000 0.780 25 P CB 0.726 32.451 31.700 0.042 0.000 0.898 26 N N 0.720 119.430 118.700 0.016 0.000 2.480 26 N HA 0.019 4.752 4.740 -0.013 0.000 0.281 26 N C -0.488 175.016 175.510 -0.010 0.000 1.381 26 N CA -0.126 52.938 53.050 0.023 0.000 0.903 26 N CB 0.068 38.502 38.487 -0.089 0.000 1.274 26 N HN 0.196 nan 8.380 nan 0.000 0.505 27 E N 1.290 121.476 120.200 -0.023 0.000 2.257 27 E HA 0.194 4.536 4.350 -0.013 0.000 0.278 27 E C -2.259 174.287 176.600 -0.090 0.000 1.049 27 E CA -1.788 54.582 56.400 -0.051 0.000 0.876 27 E CB 0.610 30.280 29.700 -0.050 0.000 1.035 27 E HN 0.328 nan 8.360 nan 0.000 0.419 28 P HA 0.026 nan 4.420 nan 0.000 0.264 28 P C -0.418 176.759 177.300 -0.205 0.000 1.183 28 P CA 0.645 63.675 63.100 -0.118 0.000 0.763 28 P CB 0.395 32.056 31.700 -0.065 0.000 0.807 29 I N 2.780 123.133 120.570 -0.363 0.000 2.499 29 I HA 0.269 4.432 4.170 -0.013 0.000 0.288 29 I C 0.022 175.921 176.117 -0.362 0.000 1.048 29 I CA -0.504 60.495 61.300 -0.502 0.000 1.062 29 I CB 2.018 39.426 38.000 -0.987 0.000 1.238 29 I HN 0.196 nan 8.210 nan 0.000 0.426 30 N N 5.689 124.313 118.700 -0.127 0.000 2.425 30 N HA 0.167 4.900 4.740 -0.013 0.000 0.268 30 N C -0.839 174.744 175.510 0.121 0.000 0.991 30 N CA -0.638 52.453 53.050 0.069 0.000 0.931 30 N CB 1.655 40.165 38.487 0.038 0.000 1.130 30 N HN 0.570 nan 8.380 nan 0.000 0.493 31 W N 3.474 124.850 121.300 0.126 0.000 2.489 31 W HA 0.190 4.841 4.660 -0.015 0.000 0.327 31 W C -0.356 176.076 176.519 -0.146 0.000 1.436 31 W CA 0.019 57.273 57.345 -0.151 0.000 1.315 31 W CB 0.516 29.656 29.460 -0.533 0.000 1.373 31 W HN 0.562 nan 8.180 nan 0.000 0.557 32 G N 5.392 113.640 108.800 -0.921 0.000 2.692 32 G HA2 0.747 4.700 3.960 -0.013 0.000 0.291 32 G HA3 0.747 4.700 3.960 -0.013 0.000 0.291 32 G C -2.051 172.400 174.900 -0.750 0.000 1.423 32 G CA -0.871 43.823 45.100 -0.677 0.000 0.843 32 G HN 0.677 nan 8.290 nan 0.000 0.486 33 F N -1.641 117.985 119.950 -0.540 0.000 2.746 33 F HA 0.604 5.123 4.527 -0.013 0.000 0.311 33 F C -0.690 174.979 175.800 -0.219 0.000 1.135 33 F CA -1.650 56.079 58.000 -0.450 0.000 0.954 33 F CB 1.033 39.700 39.000 -0.554 0.000 1.276 33 F HN 0.338 nan 8.300 nan 0.000 0.440 34 K N 2.852 123.225 120.400 -0.045 0.000 2.412 34 K HA 0.218 4.531 4.320 -0.013 0.000 0.281 34 K C 0.093 176.768 176.600 0.125 0.000 1.027 34 K CA -0.255 56.011 56.287 -0.035 0.000 0.989 34 K CB 0.706 33.206 32.500 -0.001 0.000 0.935 34 K HN 0.746 nan 8.250 nan 0.000 0.475 35 R N 0.790 121.308 120.500 0.030 0.000 2.811 35 R HA -0.034 4.299 4.340 -0.013 0.000 0.265 35 R C 0.709 177.110 176.300 0.168 0.000 1.026 35 R CA 0.113 56.315 56.100 0.170 0.000 1.142 35 R CB 0.289 30.638 30.300 0.082 0.000 1.027 35 R HN 0.570 nan 8.270 nan 0.000 0.465 36 S N 0.840 116.655 115.700 0.191 0.000 2.560 36 S HA 0.214 4.676 4.470 -0.013 0.000 0.284 36 S C -0.150 174.469 174.600 0.030 0.000 1.327 36 S CA -0.785 57.450 58.200 0.059 0.000 1.055 36 S CB 0.364 63.618 63.200 0.090 0.000 0.868 36 S HN 0.393 nan 8.310 nan 0.000 0.506 37 V N 2.618 122.526 119.914 -0.010 0.000 2.789 37 V HA 0.604 4.716 4.120 -0.013 0.000 0.311 37 V C -0.016 176.044 176.094 -0.058 0.000 1.073 37 V CA -1.102 61.174 62.300 -0.041 0.000 0.921 37 V CB 1.491 33.301 31.823 -0.022 0.000 1.009 37 V HN 0.962 nan 8.190 nan 0.000 0.426 38 N N 2.293 120.919 118.700 -0.123 0.000 2.725 38 N HA -0.251 4.481 4.740 -0.013 0.000 0.249 38 N C 0.350 175.859 175.510 -0.002 0.000 1.103 38 N CA 1.486 54.482 53.050 -0.090 0.000 0.707 38 N CB -1.813 36.670 38.487 -0.007 0.000 1.043 38 N HN 1.327 nan 8.380 nan 0.000 0.553 39 H N -2.673 116.453 119.070 0.094 0.000 2.861 39 H HA -0.185 4.363 4.556 -0.013 0.000 0.289 39 H C 0.008 175.428 175.328 0.154 0.000 1.176 39 H CA 1.418 57.559 56.048 0.155 0.000 1.146 39 H CB -0.638 29.218 29.762 0.155 0.000 1.330 39 H HN 0.335 nan 8.280 nan 0.000 0.379 40 Q N 0.305 120.186 119.800 0.135 0.000 2.245 40 Q HA 0.336 4.668 4.340 -0.013 0.000 0.256 40 Q C -2.320 173.628 176.000 -0.086 0.000 0.942 40 Q CA -2.317 53.526 55.803 0.066 0.000 0.896 40 Q CB 1.235 29.992 28.738 0.031 0.000 1.272 40 Q HN 0.114 nan 8.270 nan 0.000 0.442 41 P HA 0.047 nan 4.420 nan 0.000 0.265 41 P C -2.201 174.964 177.300 -0.226 0.000 1.193 41 P CA -0.517 62.389 63.100 -0.322 0.000 0.765 41 P CB 0.059 31.736 31.700 -0.039 0.000 0.823 42 P HA 0.178 nan 4.420 nan 0.000 0.276 42 P C -1.022 176.316 177.300 0.064 0.000 1.261 42 P CA 0.089 63.159 63.100 -0.049 0.000 0.800 42 P CB 1.102 32.810 31.700 0.013 0.000 1.066 43 D N -0.521 119.930 120.400 0.086 0.000 2.863 43 D HA 0.329 4.961 4.640 -0.013 0.000 0.245 43 D C 0.075 176.393 176.300 0.029 0.000 1.211 43 D CA -0.648 53.432 54.000 0.134 0.000 0.888 43 D CB 2.162 43.016 40.800 0.091 0.000 1.483 43 D HN 0.278 nan 8.370 nan 0.000 0.533 44 A N 2.399 125.187 122.820 -0.053 0.000 2.238 44 A HA 0.494 4.807 4.320 -0.013 0.000 0.208 44 A C 1.077 178.578 177.584 -0.139 0.000 1.177 44 A CA 0.934 52.806 52.037 -0.276 0.000 0.804 44 A CB -0.505 18.086 19.000 -0.683 0.000 0.823 44 A HN 0.972 nan 8.150 nan 0.000 0.482 45 G N -0.339 108.447 108.800 -0.022 0.000 2.662 45 G HA2 -0.100 3.852 3.960 -0.013 0.000 0.686 45 G HA3 -0.100 3.852 3.960 -0.013 0.000 0.686 45 G C 0.336 175.255 174.900 0.032 0.000 1.271 45 G CA -0.187 44.909 45.100 -0.007 0.000 0.816 45 G HN 0.244 nan 8.290 nan 0.000 0.608 46 K N 0.453 120.872 120.400 0.030 0.000 2.057 46 K HA -0.122 4.190 4.320 -0.013 0.000 0.207 46 K C 2.281 178.912 176.600 0.052 0.000 1.049 46 K CA 2.044 58.358 56.287 0.045 0.000 0.931 46 K CB -0.493 32.025 32.500 0.030 0.000 0.714 46 K HN 0.712 nan 8.250 nan 0.000 0.440 47 Q N 0.690 120.511 119.800 0.035 0.000 2.050 47 Q HA -0.021 4.311 4.340 -0.013 0.000 0.202 47 Q C 2.429 178.475 176.000 0.077 0.000 0.980 47 Q CA 1.221 57.051 55.803 0.044 0.000 0.840 47 Q CB -0.166 28.583 28.738 0.018 0.000 0.898 47 Q HN 0.272 nan 8.270 nan 0.000 0.424 48 L N 0.660 121.922 121.223 0.065 0.000 2.109 48 L HA -0.167 4.165 4.340 -0.013 0.000 0.207 48 L C 1.962 178.955 176.870 0.206 0.000 1.086 48 L CA 0.580 55.494 54.840 0.125 0.000 0.760 48 L CB -0.356 41.708 42.059 0.007 0.000 0.910 48 L HN 0.262 nan 8.230 nan 0.000 0.437 49 N N -0.436 118.375 118.700 0.185 0.000 2.120 49 N HA -0.147 4.585 4.740 -0.013 0.000 0.188 49 N C 2.005 177.624 175.510 0.182 0.000 1.024 49 N CA 1.493 54.684 53.050 0.235 0.000 0.852 49 N CB -0.243 38.360 38.487 0.193 0.000 1.003 49 N HN 0.160 nan 8.380 nan 0.000 0.424 50 S N 1.191 116.973 115.700 0.136 0.000 2.368 50 S HA 0.026 4.488 4.470 -0.013 0.000 0.224 50 S C 2.011 176.691 174.600 0.133 0.000 1.029 50 S CA 0.345 58.610 58.200 0.107 0.000 0.988 50 S CB -0.193 63.054 63.200 0.079 0.000 0.838 50 S HN 0.257 nan 8.310 nan 0.000 0.462 51 L N 1.830 123.164 121.223 0.185 0.000 1.994 51 L HA -0.132 4.201 4.340 -0.013 0.000 0.208 51 L C 2.359 179.432 176.870 0.339 0.000 1.071 51 L CA 1.765 56.766 54.840 0.270 0.000 0.745 51 L CB -0.529 41.714 42.059 0.307 0.000 0.892 51 L HN 0.425 nan 8.230 nan 0.000 0.431 52 I N -2.834 117.924 120.570 0.314 0.000 2.226 52 I HA -0.236 3.927 4.170 -0.013 0.000 0.245 52 I C 2.192 178.450 176.117 0.236 0.000 1.100 52 I CA 1.341 62.820 61.300 0.297 0.000 1.374 52 I CB -0.659 37.505 38.000 0.272 0.000 1.057 52 I HN 0.196 nan 8.210 nan 0.000 0.413 53 E N 1.697 122.005 120.200 0.180 0.000 2.150 53 E HA -0.214 4.129 4.350 -0.013 0.000 0.193 53 E C 2.054 178.675 176.600 0.036 0.000 0.985 53 E CA 1.062 57.529 56.400 0.112 0.000 0.814 53 E CB -0.322 29.430 29.700 0.087 0.000 0.752 53 E HN 0.614 nan 8.360 nan 0.000 0.466 54 K N -0.115 120.272 120.400 -0.021 0.000 2.280 54 K HA -0.137 4.176 4.320 -0.013 0.000 0.202 54 K C 0.469 176.782 176.600 -0.478 0.000 1.047 54 K CA 0.910 57.041 56.287 -0.260 0.000 0.942 54 K CB 0.101 32.383 32.500 -0.364 0.000 0.739 54 K HN 0.115 nan 8.250 nan 0.000 0.457 55 Y N 0.421 120.771 120.300 0.083 0.000 2.682 55 Y HA 0.164 4.708 4.550 -0.011 0.000 0.251 55 Y C -0.297 175.641 175.900 0.063 0.000 1.172 55 Y CA -0.679 57.462 58.100 0.069 0.000 1.186 55 Y CB 0.735 39.238 38.460 0.072 0.000 1.216 55 Y HN 0.103 nan 8.280 nan 0.000 0.540 56 D N -0.773 119.719 120.400 0.153 0.000 3.059 56 D HA -0.195 4.437 4.640 -0.013 0.000 0.213 56 D C 0.591 177.011 176.300 0.199 0.000 1.144 56 D CA 1.090 55.187 54.000 0.162 0.000 0.975 56 D CB -1.028 39.859 40.800 0.145 0.000 1.125 56 D HN 0.367 nan 8.370 nan 0.000 0.412 57 A N -0.065 122.839 122.820 0.140 0.000 2.332 57 A HA 0.570 4.883 4.320 -0.013 0.000 0.258 57 A C 0.191 177.824 177.584 0.082 0.000 1.087 57 A CA -0.025 51.990 52.037 -0.038 0.000 0.802 57 A CB 0.381 19.349 19.000 -0.054 0.000 1.042 57 A HN 0.294 nan 8.150 nan 0.000 0.489 58 F N -2.219 117.722 119.950 -0.015 0.000 2.662 58 F HA 0.613 5.134 4.527 -0.011 0.000 0.312 58 F C -0.371 175.443 175.800 0.024 0.000 1.113 58 F CA -1.057 56.941 58.000 -0.003 0.000 0.951 58 F CB 1.086 40.028 39.000 -0.096 0.000 1.344 58 F HN 0.531 nan 8.300 nan 0.000 0.462 59 Y N -0.516 119.872 120.300 0.146 0.000 2.610 59 Y HA 0.733 5.276 4.550 -0.011 0.000 0.254 59 Y C -1.223 174.770 175.900 0.154 0.000 1.110 59 Y CA -0.848 57.273 58.100 0.035 0.000 1.238 59 Y CB 0.128 38.558 38.460 -0.050 0.000 1.322 59 Y HN 0.422 nan 8.280 nan 0.000 0.547 60 L N 0.327 121.498 121.223 -0.086 0.000 2.376 60 L HA 0.847 5.179 4.340 -0.013 0.000 0.258 60 L C 0.465 177.240 176.870 -0.158 0.000 1.013 60 L CA -0.970 53.819 54.840 -0.084 0.000 0.822 60 L CB 2.342 44.256 42.059 -0.240 0.000 1.388 60 L HN 0.241 nan 8.230 nan 0.000 0.413 61 G N -0.415 108.314 108.800 -0.119 0.000 2.945 61 G HA2 0.077 4.030 3.960 -0.013 0.000 0.156 61 G HA3 0.077 4.030 3.960 -0.013 0.000 0.156 61 G C -0.460 174.414 174.900 -0.042 0.000 1.375 61 G CA -0.310 44.606 45.100 -0.307 0.000 1.039 61 G HN 0.492 nan 8.290 nan 0.000 0.586 62 N N 1.040 119.806 118.700 0.111 0.000 2.402 62 N HA 0.096 4.829 4.740 -0.013 0.000 0.259 62 N C 1.408 176.969 175.510 0.085 0.000 1.167 62 N CA 0.369 53.457 53.050 0.064 0.000 0.949 62 N CB 0.855 39.382 38.487 0.067 0.000 1.212 62 N HN 0.394 nan 8.380 nan 0.000 0.493 63 T N 0.305 114.889 114.554 0.051 0.000 3.160 63 T HA 0.067 4.409 4.350 -0.013 0.000 0.257 63 T C 0.927 175.649 174.700 0.037 0.000 1.147 63 T CA 0.699 62.840 62.100 0.068 0.000 1.064 63 T CB -0.079 68.821 68.868 0.054 0.000 0.949 63 T HN 0.396 nan 8.240 nan 0.000 0.526 64 K N 1.299 121.708 120.400 0.015 0.000 2.404 64 K HA 0.177 4.489 4.320 -0.013 0.000 0.194 64 K C 0.521 177.109 176.600 -0.020 0.000 1.023 64 K CA 0.071 56.355 56.287 -0.005 0.000 1.094 64 K CB 0.233 32.725 32.500 -0.013 0.000 0.841 64 K HN 0.774 nan 8.250 nan 0.000 0.523 65 E N -0.126 120.062 120.200 -0.020 0.000 2.390 65 E HA 0.240 4.582 4.350 -0.013 0.000 0.277 65 E C -1.302 175.248 176.600 -0.083 0.000 0.939 65 E CA -1.055 55.310 56.400 -0.058 0.000 0.769 65 E CB 1.133 30.802 29.700 -0.051 0.000 1.251 65 E HN -0.202 nan 8.360 nan 0.000 0.450 66 K N 1.779 122.071 120.400 -0.179 0.000 2.121 66 K HA 0.188 4.501 4.320 -0.013 0.000 0.235 66 K C -0.876 175.619 176.600 -0.176 0.000 1.200 66 K CA 0.257 56.352 56.287 -0.321 0.000 1.115 66 K CB 0.209 32.291 32.500 -0.696 0.000 1.474 66 K HN 0.381 nan 8.250 nan 0.000 0.295 67 T N 1.993 116.495 114.554 -0.087 0.000 2.876 67 T HA 0.543 4.886 4.350 -0.013 0.000 0.289 67 T C -0.276 174.172 174.700 -0.421 0.000 1.014 67 T CA -0.603 61.330 62.100 -0.278 0.000 0.986 67 T CB 1.487 70.152 68.868 -0.338 0.000 1.021 67 T HN 0.220 nan 8.240 nan 0.000 0.458 68 I N 2.153 122.285 120.570 -0.730 0.000 2.608 68 I HA 0.450 4.612 4.170 -0.013 0.000 0.295 68 I C -1.432 174.269 176.117 -0.695 0.000 1.049 68 I CA -1.086 59.784 61.300 -0.717 0.000 1.063 68 I CB 2.066 39.503 38.000 -0.938 0.000 1.248 68 I HN 0.626 nan 8.210 nan 0.000 0.424 69 Y N 5.697 125.943 120.300 -0.090 0.000 2.328 69 Y HA 0.515 5.057 4.550 -0.013 0.000 0.333 69 Y C -0.342 175.546 175.900 -0.021 0.000 0.958 69 Y CA -0.742 57.358 58.100 -0.001 0.000 1.167 69 Y CB 1.129 39.604 38.460 0.025 0.000 1.151 69 Y HN 0.221 nan 8.280 nan 0.000 0.470 70 L N 4.471 125.740 121.223 0.075 0.000 2.305 70 L HA 0.579 4.911 4.340 -0.013 0.000 0.281 70 L C 0.273 177.048 176.870 -0.158 0.000 1.085 70 L CA -0.384 54.393 54.840 -0.106 0.000 0.813 70 L CB 1.176 43.148 42.059 -0.144 0.000 1.157 70 L HN 0.742 nan 8.230 nan 0.000 0.436 71 T N -0.585 113.766 114.554 -0.338 0.000 2.906 71 T HA 0.739 5.082 4.350 -0.013 0.000 0.295 71 T C -0.804 173.519 174.700 -0.627 0.000 1.061 71 T CA -0.634 61.320 62.100 -0.244 0.000 1.000 71 T CB 1.698 70.605 68.868 0.064 0.000 1.103 71 T HN 0.159 nan 8.240 nan 0.000 0.486 72 F N 0.171 119.935 119.950 -0.309 0.000 2.588 72 F HA 0.619 5.138 4.527 -0.013 0.000 0.314 72 F C -0.486 175.185 175.800 -0.215 0.000 1.069 72 F CA -1.001 56.793 58.000 -0.343 0.000 0.931 72 F CB 2.084 40.821 39.000 -0.438 0.000 1.260 72 F HN 0.491 nan 8.300 nan 0.000 0.465 73 D N 1.480 121.785 120.400 -0.158 0.000 2.308 73 D HA 0.312 4.944 4.640 -0.013 0.000 0.242 73 D C -0.924 175.355 176.300 -0.034 0.000 1.059 73 D CA -0.446 53.461 54.000 -0.156 0.000 0.830 73 D CB 1.085 41.733 40.800 -0.255 0.000 1.161 73 D HN 0.360 nan 8.370 nan 0.000 0.494 74 N N 1.389 120.037 118.700 -0.087 0.000 2.573 74 N HA 0.290 5.022 4.740 -0.013 0.000 0.262 74 N C 0.520 175.887 175.510 -0.238 0.000 1.029 74 N CA -0.318 52.495 53.050 -0.395 0.000 0.882 74 N CB 2.160 39.979 38.487 -1.113 0.000 1.204 74 N HN 0.482 nan 8.380 nan 0.000 0.519 75 G N 0.872 109.657 108.800 -0.025 0.000 2.709 75 G HA2 0.084 4.036 3.960 -0.013 0.000 0.208 75 G HA3 0.084 4.036 3.960 -0.013 0.000 0.208 75 G C -0.066 175.130 174.900 0.494 0.000 1.129 75 G CA 0.582 45.797 45.100 0.191 0.000 0.793 75 G HN 0.579 nan 8.290 nan 0.000 0.524 76 Y N -1.608 118.912 120.300 0.366 0.000 2.689 76 Y HA 0.764 5.306 4.550 -0.013 0.000 0.333 76 Y C -1.454 174.703 175.900 0.429 0.000 1.208 76 Y CA -2.183 56.190 58.100 0.456 0.000 1.055 76 Y CB 0.997 39.635 38.460 0.296 0.000 1.304 76 Y HN -0.088 nan 8.280 nan 0.000 0.455 77 E N 0.811 121.252 120.200 0.402 0.000 2.179 77 E HA 0.378 4.720 4.350 -0.013 0.000 0.275 77 E C -1.135 175.593 176.600 0.214 0.000 0.945 77 E CA -0.439 56.102 56.400 0.234 0.000 0.792 77 E CB 1.370 31.141 29.700 0.119 0.000 1.125 77 E HN 0.675 nan 8.360 nan 0.000 0.397 78 N N 2.502 121.264 118.700 0.104 0.000 2.238 78 N HA 0.222 4.954 4.740 -0.013 0.000 0.235 78 N C 0.200 175.562 175.510 -0.247 0.000 1.209 78 N CA 0.621 53.707 53.050 0.060 0.000 0.879 78 N CB 0.733 39.337 38.487 0.195 0.000 1.136 78 N HN 0.660 nan 8.380 nan 0.000 0.517 79 G N -0.054 108.605 108.800 -0.235 0.000 2.176 79 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.232 79 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.232 79 G C 0.180 174.813 174.900 -0.444 0.000 0.986 79 G CA 0.440 45.310 45.100 -0.383 0.000 0.643 79 G HN 0.370 nan 8.290 nan 0.000 0.522 80 Y N 0.078 120.411 120.300 0.054 0.000 2.445 80 Y HA 0.266 4.808 4.550 -0.013 0.000 0.247 80 Y C 2.605 178.525 175.900 0.033 0.000 1.129 80 Y CA 0.832 58.961 58.100 0.049 0.000 1.251 80 Y CB -0.122 38.379 38.460 0.067 0.000 1.176 80 Y HN 0.190 nan 8.280 nan 0.000 0.522 81 T N 1.298 115.930 114.554 0.130 0.000 2.788 81 T HA -0.110 4.232 4.350 -0.013 0.000 0.268 81 T C -0.666 174.034 174.700 -0.000 0.000 1.044 81 T CA 1.430 63.562 62.100 0.055 0.000 1.139 81 T CB -1.019 67.883 68.868 0.055 0.000 0.867 81 T HN 0.189 nan 8.240 nan 0.000 0.454 82 P HA -0.032 nan 4.420 nan 0.000 0.216 82 P C 1.463 178.772 177.300 0.016 0.000 1.153 82 P CA 1.115 64.209 63.100 -0.010 0.000 0.848 82 P CB 0.011 31.706 31.700 -0.009 0.000 0.787 83 K N -0.681 119.756 120.400 0.061 0.000 2.097 83 K HA -0.060 4.252 4.320 -0.013 0.000 0.205 83 K C 1.945 178.584 176.600 0.065 0.000 1.050 83 K CA 1.067 57.400 56.287 0.076 0.000 0.938 83 K CB -0.805 31.770 32.500 0.125 0.000 0.718 83 K HN 0.001 nan 8.250 nan 0.000 0.442 84 V N 1.984 121.935 119.914 0.061 0.000 2.343 84 V HA -0.242 3.870 4.120 -0.013 0.000 0.247 84 V C 2.207 178.296 176.094 -0.008 0.000 1.051 84 V CA 1.581 63.902 62.300 0.035 0.000 1.036 84 V CB -0.365 31.454 31.823 -0.007 0.000 0.654 84 V HN 0.283 nan 8.190 nan 0.000 0.451 85 L N -0.338 120.855 121.223 -0.050 0.000 2.083 85 L HA -0.171 4.161 4.340 -0.013 0.000 0.209 85 L C 2.354 179.247 176.870 0.038 0.000 1.083 85 L CA 1.444 56.255 54.840 -0.048 0.000 0.752 85 L CB -0.689 41.314 42.059 -0.094 0.000 0.899 85 L HN 0.354 nan 8.230 nan 0.000 0.433 86 D N -0.397 120.021 120.400 0.029 0.000 2.117 86 D HA -0.143 4.489 4.640 -0.013 0.000 0.198 86 D C 2.339 178.664 176.300 0.041 0.000 0.982 86 D CA 1.074 55.093 54.000 0.032 0.000 0.828 86 D CB -0.179 40.635 40.800 0.023 0.000 0.967 86 D HN 0.101 nan 8.370 nan 0.000 0.464 87 V N 1.151 121.103 119.914 0.063 0.000 2.343 87 V HA -0.201 3.912 4.120 -0.013 0.000 0.247 87 V C 2.631 178.816 176.094 0.151 0.000 1.051 87 V CA 1.103 63.465 62.300 0.103 0.000 1.036 87 V CB -0.431 31.475 31.823 0.139 0.000 0.654 87 V HN 0.192 nan 8.190 nan 0.000 0.451 88 L N -0.223 121.081 121.223 0.135 0.000 2.093 88 L HA -0.191 4.142 4.340 -0.013 0.000 0.208 88 L C 2.565 179.538 176.870 0.172 0.000 1.085 88 L CA 1.772 56.714 54.840 0.170 0.000 0.755 88 L CB -0.572 41.603 42.059 0.193 0.000 0.904 88 L HN 0.327 nan 8.230 nan 0.000 0.435 89 K N 0.927 121.407 120.400 0.134 0.000 2.057 89 K HA -0.231 4.081 4.320 -0.013 0.000 0.206 89 K C 2.256 178.867 176.600 0.019 0.000 1.050 89 K CA 1.374 57.708 56.287 0.079 0.000 0.935 89 K CB 0.004 32.538 32.500 0.057 0.000 0.715 89 K HN 0.096 nan 8.250 nan 0.000 0.439 90 K N -0.158 120.224 120.400 -0.031 0.000 2.063 90 K HA -0.196 4.116 4.320 -0.013 0.000 0.208 90 K C 1.414 177.891 176.600 -0.205 0.000 1.048 90 K CA 1.578 57.777 56.287 -0.147 0.000 0.928 90 K CB -0.109 32.243 32.500 -0.247 0.000 0.713 90 K HN 0.366 nan 8.250 nan 0.000 0.442 91 H N -0.105 118.967 119.070 0.003 0.000 2.539 91 H HA 0.110 4.659 4.556 -0.013 0.000 0.269 91 H C 0.158 175.488 175.328 0.004 0.000 0.980 91 H CA 0.322 56.364 56.048 -0.011 0.000 1.152 91 H CB 0.253 29.974 29.762 -0.067 0.000 1.407 91 H HN 0.221 nan 8.280 nan 0.000 0.564 92 R N 0.830 121.390 120.500 0.099 0.000 3.333 92 R HA -0.146 4.186 4.340 -0.013 0.000 0.256 92 R C -1.209 175.147 176.300 0.093 0.000 1.010 92 R CA 0.058 56.203 56.100 0.074 0.000 0.680 92 R CB -1.589 28.741 30.300 0.051 0.000 1.102 92 R HN -0.025 nan 8.270 nan 0.000 0.440 93 V N 0.833 120.816 119.914 0.115 0.000 2.483 93 V HA 0.330 4.443 4.120 -0.013 0.000 0.295 93 V C 0.616 176.825 176.094 0.191 0.000 1.035 93 V CA -0.384 61.980 62.300 0.107 0.000 0.896 93 V CB 2.127 33.933 31.823 -0.029 0.000 0.986 93 V HN 0.201 nan 8.190 nan 0.000 0.447 94 T N 3.841 118.507 114.554 0.186 0.000 2.744 94 T HA 0.560 4.902 4.350 -0.013 0.000 0.291 94 T C 0.410 175.299 174.700 0.315 0.000 0.957 94 T CA -0.152 62.109 62.100 0.268 0.000 1.002 94 T CB 1.137 70.093 68.868 0.147 0.000 0.919 94 T HN 0.943 nan 8.240 nan 0.000 0.468 95 G N 1.738 110.827 108.800 0.481 0.000 2.461 95 G HA2 0.581 4.534 3.960 -0.013 0.000 0.329 95 G HA3 0.581 4.534 3.960 -0.013 0.000 0.329 95 G C -0.699 174.250 174.900 0.081 0.000 1.170 95 G CA -0.563 44.631 45.100 0.156 0.000 0.935 95 G HN 0.571 nan 8.290 nan 0.000 0.492 96 T N 0.946 115.439 114.554 -0.102 0.000 2.815 96 T HA 0.440 4.782 4.350 -0.013 0.000 0.289 96 T C -1.172 173.366 174.700 -0.270 0.000 1.000 96 T CA -0.037 61.989 62.100 -0.124 0.000 0.958 96 T CB 0.566 69.337 68.868 -0.161 0.000 0.944 96 T HN 0.251 nan 8.240 nan 0.000 0.442 97 F N 2.896 122.770 119.950 -0.128 0.000 2.388 97 F HA 0.511 5.030 4.527 -0.013 0.000 0.358 97 F C -0.176 175.474 175.800 -0.249 0.000 1.122 97 F CA -1.370 56.566 58.000 -0.107 0.000 1.056 97 F CB 0.616 39.522 39.000 -0.158 0.000 1.155 97 F HN 0.483 nan 8.300 nan 0.000 0.461 98 F N 3.859 123.821 119.950 0.019 0.000 2.404 98 F HA 0.442 4.962 4.527 -0.012 0.000 0.359 98 F C 0.335 176.128 175.800 -0.011 0.000 1.134 98 F CA -0.898 57.077 58.000 -0.042 0.000 1.160 98 F CB 0.614 39.454 39.000 -0.267 0.000 1.186 98 F HN 0.230 nan 8.300 nan 0.000 0.526 99 V N 0.444 120.467 119.914 0.181 0.000 2.732 99 V HA 0.825 4.937 4.120 -0.013 0.000 0.310 99 V C 0.043 176.278 176.094 0.235 0.000 1.053 99 V CA -0.678 61.713 62.300 0.151 0.000 0.957 99 V CB 1.402 33.322 31.823 0.162 0.000 1.018 99 V HN 0.702 nan 8.190 nan 0.000 0.452 100 T N 0.460 115.134 114.554 0.200 0.000 2.936 100 T HA 0.591 4.933 4.350 -0.013 0.000 0.282 100 T C 1.321 175.959 174.700 -0.104 0.000 1.003 100 T CA 0.054 62.208 62.100 0.091 0.000 1.005 100 T CB 1.216 70.139 68.868 0.092 0.000 1.097 100 T HN 1.250 nan 8.240 nan 0.000 0.532 101 G N -0.115 108.382 108.800 -0.505 0.000 2.440 101 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.218 101 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.218 101 G C 1.335 175.826 174.900 -0.682 0.000 1.154 101 G CA 1.403 45.726 45.100 -1.295 0.000 0.767 101 G HN 1.028 nan 8.290 nan 0.000 0.552 102 H N -0.391 118.428 119.070 -0.417 0.000 2.319 102 H HA -0.087 4.462 4.556 -0.012 0.000 0.299 102 H C 2.077 177.379 175.328 -0.042 0.000 1.092 102 H CA 1.791 57.752 56.048 -0.146 0.000 1.302 102 H CB -0.449 29.299 29.762 -0.022 0.000 1.373 102 H HN 0.278 nan 8.280 nan 0.000 0.497 103 F N 0.228 120.058 119.950 -0.199 0.000 2.095 103 F HA -0.193 4.326 4.527 -0.013 0.000 0.298 103 F C 2.329 178.007 175.800 -0.203 0.000 1.104 103 F CA 1.601 59.491 58.000 -0.184 0.000 1.232 103 F CB -0.655 38.325 39.000 -0.034 0.000 0.987 103 F HN 0.089 nan 8.300 nan 0.000 0.475 104 V N 0.834 120.707 119.914 -0.069 0.000 2.295 104 V HA -0.309 3.803 4.120 -0.013 0.000 0.246 104 V C 2.471 178.446 176.094 -0.198 0.000 1.049 104 V CA 2.078 64.312 62.300 -0.109 0.000 1.024 104 V CB -0.681 31.133 31.823 -0.016 0.000 0.648 104 V HN 0.242 nan 8.190 nan 0.000 0.447 105 K N -0.112 120.166 120.400 -0.203 0.000 2.097 105 K HA -0.179 4.133 4.320 -0.013 0.000 0.205 105 K C 1.855 178.316 176.600 -0.231 0.000 1.050 105 K CA 1.719 57.914 56.287 -0.153 0.000 0.938 105 K CB -0.385 32.071 32.500 -0.074 0.000 0.718 105 K HN 0.530 nan 8.250 nan 0.000 0.442 106 D N 0.322 120.480 120.400 -0.404 0.000 2.249 106 D HA -0.071 4.561 4.640 -0.013 0.000 0.205 106 D C 0.318 176.384 176.300 -0.390 0.000 0.962 106 D CA 0.709 54.465 54.000 -0.406 0.000 0.860 106 D CB 0.454 40.887 40.800 -0.612 0.000 0.955 106 D HN -0.064 nan 8.370 nan 0.000 0.505 107 Q N -0.186 119.290 119.800 -0.540 0.000 2.656 107 Q HA 0.215 4.547 4.340 -0.013 0.000 0.389 107 Q C -2.032 173.735 176.000 -0.388 0.000 0.883 107 Q CA -1.444 54.037 55.803 -0.537 0.000 1.056 107 Q CB 1.449 29.625 28.738 -0.937 0.000 1.391 107 Q HN 0.253 nan 8.270 nan 0.000 0.399 108 P HA -0.203 nan 4.420 nan 0.000 0.216 108 P C 1.252 178.470 177.300 -0.137 0.000 1.153 108 P CA 1.553 64.557 63.100 -0.159 0.000 0.858 108 P CB 0.409 32.040 31.700 -0.114 0.000 0.789 109 Q N -0.882 118.835 119.800 -0.137 0.000 2.124 109 Q HA -0.119 4.213 4.340 -0.013 0.000 0.202 109 Q C 2.235 178.166 176.000 -0.115 0.000 0.977 109 Q CA 1.127 56.864 55.803 -0.110 0.000 0.850 109 Q CB -0.695 27.984 28.738 -0.098 0.000 0.901 109 Q HN 0.315 nan 8.270 nan 0.000 0.429 110 L N 0.238 121.371 121.223 -0.150 0.000 2.056 110 L HA -0.174 4.159 4.340 -0.013 0.000 0.207 110 L C 2.282 179.082 176.870 -0.116 0.000 1.078 110 L CA 0.513 55.272 54.840 -0.135 0.000 0.749 110 L CB -0.342 41.635 42.059 -0.137 0.000 0.901 110 L HN 0.277 nan 8.230 nan 0.000 0.433 111 I N 0.296 120.807 120.570 -0.099 0.000 2.208 111 I HA -0.297 3.865 4.170 -0.013 0.000 0.245 111 I C 2.535 178.615 176.117 -0.061 0.000 1.097 111 I CA 1.509 62.779 61.300 -0.051 0.000 1.363 111 I CB -0.837 37.144 38.000 -0.032 0.000 1.051 111 I HN 0.238 nan 8.210 nan 0.000 0.413 112 K N 0.676 121.033 120.400 -0.071 0.000 2.097 112 K HA -0.096 4.217 4.320 -0.013 0.000 0.206 112 K C 1.369 177.936 176.600 -0.056 0.000 1.049 112 K CA 0.776 57.025 56.287 -0.062 0.000 0.933 112 K CB 0.073 32.533 32.500 -0.066 0.000 0.717 112 K HN 0.140 nan 8.250 nan 0.000 0.442 116 D N 1.641 122.023 120.400 -0.031 0.000 2.219 116 D HA 0.028 4.660 4.640 -0.013 0.000 0.205 116 D C 0.960 177.227 176.300 -0.054 0.000 0.970 116 D CA 0.961 54.937 54.000 -0.041 0.000 0.851 116 D CB -0.118 40.659 40.800 -0.039 0.000 0.943 116 D HN 0.615 nan 8.370 nan 0.000 0.488 117 E N -0.489 119.677 120.200 -0.058 0.000 2.403 117 E HA 0.256 4.598 4.350 -0.013 0.000 0.188 117 E C 0.937 177.339 176.600 -0.329 0.000 1.056 117 E CA -0.017 56.308 56.400 -0.126 0.000 0.892 117 E CB 0.301 29.986 29.700 -0.026 0.000 1.049 117 E HN 0.227 nan 8.360 nan 0.000 0.465 118 G N 1.550 110.218 108.800 -0.220 0.000 2.148 118 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.254 118 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.254 118 G C 0.100 174.870 174.900 -0.217 0.000 0.981 118 G CA -0.002 44.972 45.100 -0.210 0.000 0.670 118 G HN 0.371 nan 8.290 nan 0.000 0.528 119 H N -0.607 118.508 119.070 0.075 0.000 2.509 119 H HA 0.573 5.122 4.556 -0.013 0.000 0.359 119 H C 0.837 176.240 175.328 0.125 0.000 1.253 119 H CA -0.107 56.029 56.048 0.146 0.000 1.373 119 H CB 0.910 30.828 29.762 0.260 0.000 1.555 119 H HN 0.213 nan 8.280 nan 0.000 0.586 120 I N 1.847 122.590 120.570 0.288 0.000 2.377 120 I HA 0.193 4.356 4.170 -0.013 0.000 0.293 120 I C 0.224 176.430 176.117 0.148 0.000 0.987 120 I CA -0.338 61.065 61.300 0.173 0.000 1.185 120 I CB 1.184 39.257 38.000 0.121 0.000 1.341 120 I HN 0.183 nan 8.210 nan 0.000 0.455 121 I N 5.442 126.073 120.570 0.101 0.000 2.307 121 I HA 0.360 4.522 4.170 -0.013 0.000 0.289 121 I C 0.760 176.863 176.117 -0.023 0.000 1.021 121 I CA -0.155 61.178 61.300 0.056 0.000 1.224 121 I CB 1.184 39.231 38.000 0.078 0.000 1.376 121 I HN 0.639 nan 8.210 nan 0.000 0.470 122 G N 4.639 113.281 108.800 -0.263 0.000 2.488 122 G HA2 0.200 4.152 3.960 -0.013 0.000 0.318 122 G HA3 0.200 4.152 3.960 -0.013 0.000 0.318 122 G C -0.621 174.282 174.900 0.005 0.000 1.188 122 G CA -0.501 44.366 45.100 -0.387 0.000 0.944 122 G HN 0.529 nan 8.290 nan 0.000 0.495 123 N N -0.742 118.115 118.700 0.262 0.000 2.425 123 N HA 0.153 4.885 4.740 -0.013 0.000 0.268 123 N C -0.415 175.329 175.510 0.391 0.000 0.991 123 N CA -0.279 52.947 53.050 0.293 0.000 0.931 123 N CB 1.013 39.639 38.487 0.231 0.000 1.130 123 N HN 0.697 nan 8.380 nan 0.000 0.493 124 H N 2.122 121.321 119.070 0.215 0.000 2.486 124 H HA 0.088 4.636 4.556 -0.012 0.000 0.284 124 H C -0.170 175.235 175.328 0.128 0.000 1.103 124 H CA 0.035 56.196 56.048 0.188 0.000 1.089 124 H CB 0.213 30.119 29.762 0.239 0.000 1.603 124 H HN 0.819 nan 8.280 nan 0.000 0.557 125 S N -1.455 114.338 115.700 0.155 0.000 3.377 125 S HA -0.255 4.207 4.470 -0.013 0.000 0.846 125 S C 0.305 174.971 174.600 0.110 0.000 1.142 125 S CA 0.319 58.575 58.200 0.093 0.000 1.051 125 S CB -1.300 61.916 63.200 0.025 0.000 0.704 125 S HN 0.341 nan 8.310 nan 0.000 0.286 126 F N 2.261 122.205 119.950 -0.010 0.000 2.084 126 F HA 0.120 4.638 4.527 -0.015 0.000 0.296 126 F C 2.245 177.933 175.800 -0.186 0.000 1.111 126 F CA 2.250 60.174 58.000 -0.126 0.000 1.224 126 F CB -0.222 38.617 39.000 -0.267 0.000 0.991 126 F HN 0.853 nan 8.300 nan 0.000 0.471 127 H N -2.097 117.172 119.070 0.330 0.000 2.549 127 H HA 0.122 4.671 4.556 -0.012 0.000 0.279 127 H C 0.121 175.555 175.328 0.178 0.000 1.018 127 H CA 0.594 56.784 56.048 0.237 0.000 1.175 127 H CB -0.297 29.601 29.762 0.228 0.000 1.485 127 H HN 0.207 nan 8.280 nan 0.000 0.543 128 H N 0.344 119.456 119.070 0.071 0.000 2.626 128 H HA -0.110 4.438 4.556 -0.013 0.000 0.317 128 H C -2.426 172.906 175.328 0.006 0.000 1.140 128 H CA 0.125 56.145 56.048 -0.047 0.000 1.134 128 H CB -0.498 29.191 29.762 -0.122 0.000 1.486 128 H HN 0.419 nan 8.280 nan 0.000 0.417 129 P HA 0.143 nan 4.420 nan 0.000 0.284 129 P C -0.172 177.096 177.300 -0.054 0.000 1.292 129 P CA -0.412 62.697 63.100 0.014 0.000 0.800 129 P CB 0.997 32.738 31.700 0.068 0.000 1.188 130 D N 0.573 120.967 120.400 -0.010 0.000 2.352 130 D HA 0.077 4.709 4.640 -0.013 0.000 0.245 130 D C 1.375 177.690 176.300 0.026 0.000 1.224 130 D CA -0.096 53.904 54.000 0.000 0.000 0.879 130 D CB 0.181 40.990 40.800 0.016 0.000 1.057 130 D HN 0.195 nan 8.370 nan 0.000 0.491 131 L N 2.892 124.131 121.223 0.027 0.000 2.187 131 L HA -0.189 4.144 4.340 -0.013 0.000 0.213 131 L C 2.479 179.422 176.870 0.120 0.000 1.100 131 L CA 1.448 56.320 54.840 0.053 0.000 0.765 131 L CB -0.645 41.428 42.059 0.023 0.000 0.904 131 L HN 0.488 nan 8.230 nan 0.000 0.437 132 T N -4.464 110.162 114.554 0.119 0.000 3.098 132 T HA -0.108 4.235 4.350 -0.013 0.000 0.266 132 T C 1.524 176.287 174.700 0.106 0.000 1.145 132 T CA 1.229 63.425 62.100 0.160 0.000 1.092 132 T CB -0.501 68.422 68.868 0.090 0.000 0.908 132 T HN 0.469 nan 8.240 nan 0.000 0.526 133 T N -2.006 112.594 114.554 0.077 0.000 3.054 133 T HA 0.343 4.685 4.350 -0.013 0.000 0.255 133 T C 0.418 175.150 174.700 0.052 0.000 1.035 133 T CA -0.650 61.474 62.100 0.040 0.000 0.941 133 T CB 0.132 69.013 68.868 0.023 0.000 1.026 133 T HN 0.082 nan 8.240 nan 0.000 0.533 134 K N 3.046 123.508 120.400 0.103 0.000 2.156 134 K HA 0.465 4.777 4.320 -0.013 0.000 0.254 134 K C 0.512 177.214 176.600 0.169 0.000 0.950 134 K CA -0.390 55.960 56.287 0.105 0.000 0.849 134 K CB 1.702 34.258 32.500 0.093 0.000 1.100 134 K HN 0.441 nan 8.250 nan 0.000 0.434 135 T N -2.010 112.617 114.554 0.121 0.000 2.788 135 T HA 0.284 4.627 4.350 -0.013 0.000 0.287 135 T C 1.498 176.305 174.700 0.178 0.000 1.007 135 T CA -0.048 62.141 62.100 0.148 0.000 1.005 135 T CB 0.967 69.881 68.868 0.076 0.000 1.012 135 T HN 0.463 nan 8.240 nan 0.000 0.530 136 A N 0.916 123.852 122.820 0.194 0.000 1.883 136 A HA -0.124 4.188 4.320 -0.013 0.000 0.217 136 A C 2.057 179.684 177.584 0.071 0.000 1.186 136 A CA 1.909 54.020 52.037 0.122 0.000 0.624 136 A CB -1.138 17.933 19.000 0.117 0.000 0.822 136 A HN 0.917 nan 8.150 nan 0.000 0.444 137 D N -0.528 119.912 120.400 0.066 0.000 2.117 137 D HA -0.157 4.475 4.640 -0.013 0.000 0.197 137 D C 2.177 178.504 176.300 0.045 0.000 0.987 137 D CA 1.539 55.567 54.000 0.047 0.000 0.829 137 D CB -0.460 40.363 40.800 0.038 0.000 0.961 137 D HN 0.648 nan 8.370 nan 0.000 0.460 138 Q N 0.032 119.863 119.800 0.052 0.000 2.084 138 Q HA -0.062 4.271 4.340 -0.013 0.000 0.202 138 Q C 2.498 178.529 176.000 0.052 0.000 0.978 138 Q CA 0.688 56.522 55.803 0.051 0.000 0.844 138 Q CB 0.022 28.794 28.738 0.055 0.000 0.898 138 Q HN 0.344 nan 8.270 nan 0.000 0.426 139 I N 0.569 121.167 120.570 0.047 0.000 2.226 139 I HA -0.328 3.835 4.170 -0.013 0.000 0.245 139 I C 2.675 178.798 176.117 0.011 0.000 1.100 139 I CA 1.287 62.596 61.300 0.015 0.000 1.374 139 I CB -0.369 37.618 38.000 -0.022 0.000 1.057 139 I HN 0.344 nan 8.210 nan 0.000 0.413 140 Q N 0.923 120.740 119.800 0.029 0.000 2.096 140 Q HA -0.313 4.020 4.340 -0.013 0.000 0.204 140 Q C 1.772 177.802 176.000 0.051 0.000 0.982 140 Q CA 2.470 58.301 55.803 0.048 0.000 0.850 140 Q CB -0.068 28.699 28.738 0.049 0.000 0.901 140 Q HN 0.481 nan 8.270 nan 0.000 0.422 141 D N -0.375 120.049 120.400 0.041 0.000 2.117 141 D HA -0.168 4.464 4.640 -0.013 0.000 0.198 141 D C 1.758 178.084 176.300 0.044 0.000 0.982 141 D CA 1.045 55.064 54.000 0.031 0.000 0.828 141 D CB 0.080 40.892 40.800 0.019 0.000 0.967 141 D HN 0.205 nan 8.370 nan 0.000 0.464 142 E N -0.102 120.139 120.200 0.070 0.000 2.118 142 E HA -0.137 4.206 4.350 -0.013 0.000 0.195 142 E C 2.274 178.942 176.600 0.113 0.000 0.992 142 E CA 0.686 57.157 56.400 0.117 0.000 0.804 142 E CB -0.084 29.681 29.700 0.109 0.000 0.741 142 E HN 0.470 nan 8.360 nan 0.000 0.458 143 L N -0.074 121.178 121.223 0.048 0.000 2.145 143 L HA -0.066 4.267 4.340 -0.013 0.000 0.201 143 L C 2.332 179.291 176.870 0.148 0.000 1.075 143 L CA 0.958 55.815 54.840 0.027 0.000 0.773 143 L CB -0.380 41.562 42.059 -0.195 0.000 0.936 143 L HN 0.022 nan 8.230 nan 0.000 0.451 144 D N 0.445 120.930 120.400 0.142 0.000 2.149 144 D HA -0.199 4.433 4.640 -0.013 0.000 0.198 144 D C 2.245 178.622 176.300 0.127 0.000 0.990 144 D CA 1.540 55.623 54.000 0.139 0.000 0.839 144 D CB 0.180 41.033 40.800 0.088 0.000 0.948 144 D HN 0.272 nan 8.370 nan 0.000 0.460 145 S N -0.750 115.015 115.700 0.108 0.000 2.383 145 S HA -0.176 4.286 4.470 -0.013 0.000 0.229 145 S C 2.175 176.960 174.600 0.308 0.000 1.030 145 S CA 1.296 59.559 58.200 0.104 0.000 1.002 145 S CB -0.814 62.301 63.200 -0.142 0.000 0.829 145 S HN 0.175 nan 8.310 nan 0.000 0.467 146 V N 3.251 123.374 119.914 0.348 0.000 2.307 146 V HA -0.195 3.917 4.120 -0.013 0.000 0.245 146 V C 2.439 178.664 176.094 0.218 0.000 1.045 146 V CA 2.191 64.667 62.300 0.293 0.000 1.024 146 V CB -1.279 30.674 31.823 0.217 0.000 0.651 146 V HN 0.576 nan 8.190 nan 0.000 0.449 147 N N -0.017 118.804 118.700 0.202 0.000 2.120 147 N HA -0.250 4.482 4.740 -0.013 0.000 0.188 147 N C 1.885 177.500 175.510 0.174 0.000 1.024 147 N CA 1.330 54.486 53.050 0.177 0.000 0.852 147 N CB -0.137 38.445 38.487 0.158 0.000 1.003 147 N HN 0.578 nan 8.380 nan 0.000 0.424 148 E N 1.573 121.863 120.200 0.151 0.000 2.038 148 E HA -0.262 4.080 4.350 -0.013 0.000 0.195 148 E C 1.796 178.501 176.600 0.174 0.000 1.000 148 E CA 1.389 57.867 56.400 0.131 0.000 0.803 148 E CB -0.068 29.686 29.700 0.089 0.000 0.750 148 E HN 0.204 nan 8.360 nan 0.000 0.448 149 E N -0.423 119.887 120.200 0.183 0.000 2.106 149 E HA -0.100 4.242 4.350 -0.013 0.000 0.192 149 E C 2.007 178.686 176.600 0.132 0.000 0.984 149 E CA 1.245 57.744 56.400 0.164 0.000 0.806 149 E CB -0.248 29.573 29.700 0.202 0.000 0.750 149 E HN 0.223 nan 8.360 nan 0.000 0.458 150 V N 0.330 120.330 119.914 0.142 0.000 2.343 150 V HA -0.255 3.858 4.120 -0.013 0.000 0.247 150 V C 2.084 178.240 176.094 0.104 0.000 1.051 150 V CA 2.066 64.431 62.300 0.108 0.000 1.036 150 V CB -0.718 31.177 31.823 0.121 0.000 0.654 150 V HN 0.395 nan 8.190 nan 0.000 0.451 151 Y N 1.186 121.511 120.300 0.042 0.000 2.224 151 Y HA -0.248 4.294 4.550 -0.013 0.000 0.289 151 Y C 2.634 178.546 175.900 0.020 0.000 1.146 151 Y CA 2.243 60.360 58.100 0.028 0.000 1.182 151 Y CB -0.163 38.314 38.460 0.028 0.000 0.983 151 Y HN 0.156 nan 8.280 nan 0.000 0.524 152 K N 0.157 120.662 120.400 0.176 0.000 2.152 152 K HA -0.186 4.126 4.320 -0.013 0.000 0.206 152 K C 1.710 178.299 176.600 -0.019 0.000 1.048 152 K CA 1.941 58.284 56.287 0.093 0.000 0.933 152 K CB -0.285 32.276 32.500 0.101 0.000 0.721 152 K HN 0.475 nan 8.250 nan 0.000 0.447 153 I N 0.026 120.577 120.570 -0.032 0.000 2.429 153 I HA -0.154 4.008 4.170 -0.013 0.000 0.247 153 I C 2.347 178.401 176.117 -0.105 0.000 1.099 153 I CA 1.323 62.588 61.300 -0.058 0.000 1.422 153 I CB -0.116 37.861 38.000 -0.039 0.000 1.112 153 I HN 0.286 nan 8.210 nan 0.000 0.430 154 T N -2.410 112.062 114.554 -0.137 0.000 3.037 154 T HA 0.220 4.562 4.350 -0.013 0.000 0.252 154 T C 1.673 176.198 174.700 -0.291 0.000 1.073 154 T CA 0.591 62.594 62.100 -0.162 0.000 1.091 154 T CB 0.424 69.230 68.868 -0.103 0.000 0.935 154 T HN 0.477 nan 8.240 nan 0.000 0.488 155 G N 1.521 109.975 108.800 -0.577 0.000 2.155 155 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.257 155 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.257 155 G C -0.064 174.374 174.900 -0.770 0.000 0.983 155 G CA 0.636 45.145 45.100 -0.984 0.000 0.676 155 G HN 0.738 nan 8.290 nan 0.000 0.528 156 K N -1.001 119.153 120.400 -0.410 0.000 2.409 156 K HA 0.743 5.055 4.320 -0.013 0.000 0.252 156 K C -0.447 176.236 176.600 0.139 0.000 1.036 156 K CA -0.862 55.396 56.287 -0.048 0.000 0.871 156 K CB 1.980 34.456 32.500 -0.040 0.000 1.374 156 K HN 0.139 nan 8.250 nan 0.000 0.459 157 Q N 1.485 121.373 119.800 0.146 0.000 2.296 157 Q HA 0.153 4.485 4.340 -0.013 0.000 0.254 157 Q C -1.520 174.516 176.000 0.060 0.000 0.936 157 Q CA -0.485 55.396 55.803 0.130 0.000 0.834 157 Q CB 1.545 30.374 28.738 0.152 0.000 1.340 157 Q HN 0.537 nan 8.270 nan 0.000 0.428 158 D N 1.678 122.108 120.400 0.051 0.000 2.384 158 D HA 0.127 4.759 4.640 -0.013 0.000 0.244 158 D C -0.069 176.203 176.300 -0.047 0.000 1.251 158 D CA -0.029 53.992 54.000 0.034 0.000 0.961 158 D CB 0.745 41.595 40.800 0.084 0.000 1.116 158 D HN 0.514 nan 8.370 nan 0.000 0.484 159 N N 0.311 118.953 118.700 -0.095 0.000 2.416 159 N HA 0.032 4.764 4.740 -0.013 0.000 0.246 159 N C -0.160 175.043 175.510 -0.511 0.000 1.260 159 N CA 0.039 52.905 53.050 -0.306 0.000 0.897 159 N CB 0.431 38.701 38.487 -0.363 0.000 1.110 159 N HN 0.234 nan 8.380 nan 0.000 0.439 160 L N 2.936 123.825 121.223 -0.556 0.000 2.485 160 L HA 0.124 4.456 4.340 -0.013 0.000 0.279 160 L C -0.657 175.961 176.870 -0.420 0.000 1.124 160 L CA 0.118 54.643 54.840 -0.524 0.000 0.888 160 L CB -0.628 40.918 42.059 -0.856 0.000 1.217 160 L HN 0.313 nan 8.230 nan 0.000 0.464 161 Y N 3.741 124.170 120.300 0.216 0.000 2.446 161 Y HA 0.636 5.178 4.550 -0.014 0.000 0.345 161 Y C -0.238 175.917 175.900 0.424 0.000 0.984 161 Y CA -1.030 57.234 58.100 0.275 0.000 1.058 161 Y CB 2.107 40.669 38.460 0.171 0.000 1.220 161 Y HN 0.341 nan 8.280 nan 0.000 0.455 162 L N 3.332 124.842 121.223 0.479 0.000 2.401 162 L HA 0.728 5.061 4.340 -0.013 0.000 0.266 162 L C -1.252 175.563 176.870 -0.092 0.000 0.991 162 L CA -0.938 54.033 54.840 0.218 0.000 0.818 162 L CB 2.159 44.181 42.059 -0.061 0.000 1.321 162 L HN 0.718 nan 8.230 nan 0.000 0.413 163 R N 4.561 124.955 120.500 -0.177 0.000 2.473 163 R HA 0.603 4.936 4.340 -0.013 0.000 0.303 163 R C -2.656 173.595 176.300 -0.081 0.000 1.002 163 R CA -1.748 54.076 56.100 -0.461 0.000 0.884 163 R CB 1.776 31.474 30.300 -1.004 0.000 1.173 163 R HN 0.436 nan 8.270 nan 0.000 0.464 164 P HA 0.047 nan 4.420 nan 0.000 0.264 164 P C -2.494 174.861 177.300 0.092 0.000 1.193 164 P CA -0.816 62.305 63.100 0.034 0.000 0.763 164 P CB 0.330 32.107 31.700 0.128 0.000 0.810 165 P HA -0.009 nan 4.420 nan 0.000 0.261 165 P C 0.465 177.666 177.300 -0.166 0.000 1.183 165 P CA 0.491 63.242 63.100 -0.583 0.000 0.761 165 P CB 0.141 31.239 31.700 -1.003 0.000 0.785 166 R N 3.519 124.061 120.500 0.069 0.000 3.953 166 R HA -0.243 4.089 4.340 -0.013 0.000 0.340 166 R C 1.046 177.511 176.300 0.274 0.000 1.195 166 R CA 0.835 57.038 56.100 0.171 0.000 0.929 166 R CB -2.105 28.257 30.300 0.104 0.000 1.402 166 R HN 0.903 nan 8.270 nan 0.000 0.540 167 G N -1.086 107.954 108.800 0.400 0.000 2.168 167 G HA2 -0.320 3.632 3.960 -0.013 0.000 0.257 167 G HA3 -0.320 3.632 3.960 -0.013 0.000 0.257 167 G C 0.055 175.293 174.900 0.563 0.000 0.997 167 G CA 0.299 45.776 45.100 0.630 0.000 0.708 167 G HN 0.323 nan 8.290 nan 0.000 0.520 168 V N 1.117 121.254 119.914 0.372 0.000 2.432 168 V HA 0.781 4.894 4.120 -0.013 0.000 0.275 168 V C 0.369 176.689 176.094 0.377 0.000 1.043 168 V CA 0.224 62.698 62.300 0.291 0.000 0.925 168 V CB 0.573 32.472 31.823 0.126 0.000 0.985 168 V HN 0.711 nan 8.190 nan 0.000 0.466 169 F N 2.205 122.230 119.950 0.125 0.000 3.049 169 F HA 0.969 5.492 4.527 -0.007 0.000 0.329 169 F C -0.296 175.556 175.800 0.086 0.000 1.208 169 F CA -0.696 57.368 58.000 0.107 0.000 0.956 169 F CB 1.494 40.599 39.000 0.174 0.000 1.469 169 F HN 0.521 nan 8.300 nan 0.000 0.516 170 S N -1.613 114.132 115.700 0.074 0.000 2.643 170 S HA 0.241 4.703 4.470 -0.013 0.000 0.266 170 S C 0.019 174.686 174.600 0.111 0.000 1.130 170 S CA -0.155 58.025 58.200 -0.033 0.000 0.817 170 S CB 1.264 64.487 63.200 0.037 0.000 1.107 170 S HN 1.050 nan 8.310 nan 0.000 0.471 171 E N -0.028 120.216 120.200 0.073 0.000 2.110 171 E HA -0.183 4.159 4.350 -0.013 0.000 0.193 171 E C 1.683 178.226 176.600 -0.096 0.000 0.988 171 E CA 1.648 58.053 56.400 0.009 0.000 0.804 171 E CB -0.360 29.419 29.700 0.130 0.000 0.745 171 E HN 0.661 nan 8.360 nan 0.000 0.458 172 Y N 0.539 120.800 120.300 -0.065 0.000 2.165 172 Y HA -0.219 4.327 4.550 -0.007 0.000 0.286 172 Y C 1.920 177.777 175.900 -0.071 0.000 1.155 172 Y CA 1.676 59.742 58.100 -0.056 0.000 1.164 172 Y CB -0.473 37.975 38.460 -0.020 0.000 0.978 172 Y HN -0.067 nan 8.280 nan 0.000 0.513 173 V N 0.704 120.454 119.914 -0.274 0.000 2.358 173 V HA -0.299 3.814 4.120 -0.013 0.000 0.246 173 V C 2.536 178.463 176.094 -0.278 0.000 1.047 173 V CA 1.962 64.067 62.300 -0.326 0.000 1.035 173 V CB -0.742 31.069 31.823 -0.020 0.000 0.658 173 V HN 0.470 nan 8.190 nan 0.000 0.452 174 L N -0.230 120.843 121.223 -0.251 0.000 2.056 174 L HA -0.176 4.156 4.340 -0.013 0.000 0.207 174 L C 2.602 179.169 176.870 -0.505 0.000 1.078 174 L CA 1.788 56.413 54.840 -0.357 0.000 0.749 174 L CB -0.575 41.220 42.059 -0.440 0.000 0.901 174 L HN 0.313 nan 8.230 nan 0.000 0.433 175 K N -0.061 119.935 120.400 -0.674 0.000 2.026 175 K HA -0.194 4.118 4.320 -0.013 0.000 0.208 175 K C 2.098 178.616 176.600 -0.137 0.000 1.048 175 K CA 1.226 57.319 56.287 -0.324 0.000 0.929 175 K CB 0.111 32.527 32.500 -0.140 0.000 0.713 175 K HN 0.130 nan 8.250 nan 0.000 0.439 176 E N 0.189 120.236 120.200 -0.255 0.000 2.047 176 E HA -0.134 4.208 4.350 -0.013 0.000 0.191 176 E C 2.087 178.625 176.600 -0.104 0.000 0.987 176 E CA 1.892 58.170 56.400 -0.204 0.000 0.799 176 E CB -0.390 29.064 29.700 -0.411 0.000 0.752 176 E HN 0.585 nan 8.360 nan 0.000 0.449 177 T N -0.661 113.817 114.554 -0.126 0.000 2.788 177 T HA -0.131 4.211 4.350 -0.013 0.000 0.268 177 T C 1.944 176.702 174.700 0.096 0.000 1.044 177 T CA 1.532 63.620 62.100 -0.019 0.000 1.139 177 T CB -0.090 68.724 68.868 -0.090 0.000 0.867 177 T HN 0.060 nan 8.240 nan 0.000 0.454 178 K N 1.055 121.484 120.400 0.049 0.000 2.097 178 K HA -0.041 4.271 4.320 -0.013 0.000 0.205 178 K C 2.694 179.343 176.600 0.082 0.000 1.050 178 K CA 0.820 57.164 56.287 0.095 0.000 0.938 178 K CB -0.188 32.404 32.500 0.153 0.000 0.718 178 K HN 0.325 nan 8.250 nan 0.000 0.442 179 R N 0.601 121.140 120.500 0.065 0.000 2.120 179 R HA -0.033 4.299 4.340 -0.013 0.000 0.234 179 R C 1.780 178.111 176.300 0.051 0.000 1.123 179 R CA 0.952 57.085 56.100 0.055 0.000 0.975 179 R CB -0.061 30.265 30.300 0.044 0.000 0.866 179 R HN 0.242 nan 8.270 nan 0.000 0.446 180 L N -0.328 120.945 121.223 0.083 0.000 2.599 180 L HA 0.176 4.508 4.340 -0.013 0.000 0.230 180 L C 1.047 177.933 176.870 0.026 0.000 1.141 180 L CA 0.552 55.458 54.840 0.110 0.000 0.877 180 L CB 0.288 42.493 42.059 0.242 0.000 1.009 180 L HN 0.567 nan 8.230 nan 0.000 0.447 181 G N -1.161 107.635 108.800 -0.005 0.000 2.141 181 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.242 181 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.242 181 G C -0.096 174.675 174.900 -0.215 0.000 0.982 181 G CA -0.407 44.621 45.100 -0.119 0.000 0.662 181 G HN 0.264 nan 8.290 nan 0.000 0.527 182 Y N -0.023 120.256 120.300 -0.035 0.000 2.308 182 Y HA 0.601 5.145 4.550 -0.011 0.000 0.329 182 Y C 0.672 176.553 175.900 -0.033 0.000 1.111 182 Y CA -0.502 57.572 58.100 -0.044 0.000 1.179 182 Y CB 1.514 39.953 38.460 -0.034 0.000 1.201 182 Y HN 0.168 nan 8.280 nan 0.000 0.483 183 Q N 1.713 121.597 119.800 0.139 0.000 2.340 183 Q HA 0.330 4.662 4.340 -0.013 0.000 0.259 183 Q C -0.938 175.090 176.000 0.046 0.000 0.964 183 Q CA -0.356 55.520 55.803 0.122 0.000 0.900 183 Q CB 0.966 29.851 28.738 0.244 0.000 1.228 183 Q HN 0.642 nan 8.270 nan 0.000 0.449 184 T N 3.536 117.982 114.554 -0.179 0.000 2.780 184 T HA 0.415 4.757 4.350 -0.013 0.000 0.294 184 T C -0.716 173.472 174.700 -0.852 0.000 0.949 184 T CA -0.398 61.414 62.100 -0.480 0.000 1.074 184 T CB 0.561 69.068 68.868 -0.602 0.000 0.910 184 T HN 0.380 nan 8.240 nan 0.000 0.501 185 V N 5.504 124.899 119.914 -0.865 0.000 2.357 185 V HA 0.469 4.581 4.120 -0.013 0.000 0.284 185 V C -0.389 175.123 176.094 -0.970 0.000 1.018 185 V CA -0.700 61.022 62.300 -0.963 0.000 0.841 185 V CB 0.496 32.041 31.823 -0.464 0.000 0.991 185 V HN 0.710 nan 8.190 nan 0.000 0.437 186 F N 3.107 122.645 119.950 -0.686 0.000 2.537 186 F HA 0.795 5.314 4.527 -0.014 0.000 0.232 186 F C 0.290 176.005 175.800 -0.141 0.000 1.007 186 F CA -0.529 57.021 58.000 -0.749 0.000 1.042 186 F CB 0.467 38.324 39.000 -1.905 0.000 2.119 186 F HN 0.608 nan 8.300 nan 0.000 0.625 187 W N -2.098 119.217 121.300 0.024 0.000 3.005 187 W HA 0.499 5.150 4.660 -0.015 0.000 0.343 187 W C -0.524 176.148 176.519 0.255 0.000 1.243 187 W CA -0.449 57.003 57.345 0.178 0.000 1.186 187 W CB 0.789 30.342 29.460 0.155 0.000 1.453 187 W HN 0.289 nan 8.180 nan 0.000 0.575 188 S N -0.572 115.348 115.700 0.367 0.000 2.632 188 S HA 0.469 4.932 4.470 -0.013 0.000 0.237 188 S C -0.647 174.185 174.600 0.388 0.000 1.037 188 S CA -0.035 58.194 58.200 0.048 0.000 1.009 188 S CB 0.347 63.753 63.200 0.342 0.000 0.974 188 S HN 0.465 nan 8.310 nan 0.000 0.544 189 V N 1.518 121.754 119.914 0.536 0.000 2.733 189 V HA 0.893 5.006 4.120 -0.013 0.000 0.306 189 V C -0.462 175.829 176.094 0.328 0.000 1.084 189 V CA -0.056 62.448 62.300 0.339 0.000 0.905 189 V CB 1.166 32.769 31.823 -0.367 0.000 1.010 189 V HN 0.667 nan 8.190 nan 0.000 0.424 190 A N 4.478 127.505 122.820 0.345 0.000 2.605 190 A HA 1.004 5.316 4.320 -0.013 0.000 0.294 190 A C -1.497 176.207 177.584 0.200 0.000 1.062 190 A CA -0.522 51.587 52.037 0.119 0.000 0.682 190 A CB 1.737 20.779 19.000 0.069 0.000 1.278 190 A HN 1.466 nan 8.150 nan 0.000 0.410 191 F N -1.270 118.672 119.950 -0.013 0.000 2.789 191 F HA 0.707 5.227 4.527 -0.012 0.000 0.319 191 F C -0.595 175.261 175.800 0.093 0.000 1.168 191 F CA -1.371 56.559 58.000 -0.117 0.000 0.934 191 F CB 0.982 39.662 39.000 -0.534 0.000 1.375 191 F HN 0.261 nan 8.300 nan 0.000 0.480 192 V N 2.146 122.193 119.914 0.221 0.000 2.287 192 V HA 0.164 4.276 4.120 -0.013 0.000 0.246 192 V C -0.380 175.644 176.094 -0.116 0.000 1.165 192 V CA 0.089 62.310 62.300 -0.132 0.000 1.088 192 V CB -0.867 30.810 31.823 -0.244 0.000 1.242 192 V HN 0.780 nan 8.190 nan 0.000 0.497 193 D N 2.838 123.145 120.400 -0.155 0.000 2.650 193 D HA 0.005 4.638 4.640 -0.013 0.000 0.265 193 D C 0.715 177.018 176.300 0.005 0.000 1.339 193 D CA -0.352 53.649 54.000 0.000 0.000 0.816 193 D CB 0.084 40.904 40.800 0.033 0.000 1.091 193 D HN 0.676 nan 8.370 nan 0.000 0.483 194 W N 0.053 121.282 121.300 -0.120 0.000 2.714 194 W HA 0.403 5.057 4.660 -0.011 0.000 0.353 194 W C -0.244 176.229 176.519 -0.076 0.000 0.999 194 W CA -0.646 56.557 57.345 -0.237 0.000 1.629 194 W CB 0.096 29.167 29.460 -0.648 0.000 1.106 194 W HN -0.231 nan 8.180 nan 0.000 0.545 195 K N 2.326 122.470 120.400 -0.427 0.000 2.250 195 K HA 0.114 4.427 4.320 -0.013 0.000 0.285 195 K C 1.209 177.755 176.600 -0.090 0.000 1.097 195 K CA -0.410 55.694 56.287 -0.304 0.000 0.913 195 K CB 1.278 33.428 32.500 -0.584 0.000 1.179 195 K HN -0.147 nan 8.250 nan 0.000 0.462 196 I N 2.215 122.816 120.570 0.050 0.000 2.493 196 I HA -0.260 3.903 4.170 -0.013 0.000 0.254 196 I C 1.816 177.949 176.117 0.027 0.000 1.160 196 I CA 1.245 62.591 61.300 0.077 0.000 1.445 196 I CB -0.863 37.219 38.000 0.137 0.000 1.086 196 I HN 0.630 nan 8.210 nan 0.000 0.433 197 N N 1.014 119.713 118.700 -0.002 0.000 2.521 197 N HA -0.158 4.574 4.740 -0.013 0.000 0.188 197 N C 0.382 175.865 175.510 -0.043 0.000 1.146 197 N CA 0.419 53.460 53.050 -0.014 0.000 0.893 197 N CB -0.464 38.016 38.487 -0.012 0.000 0.975 197 N HN 0.528 nan 8.380 nan 0.000 0.451 198 N N 0.044 118.698 118.700 -0.077 0.000 2.732 198 N HA 0.052 4.784 4.740 -0.013 0.000 0.235 198 N C -1.447 173.982 175.510 -0.134 0.000 1.466 198 N CA -0.217 52.767 53.050 -0.109 0.000 0.751 198 N CB 0.383 38.782 38.487 -0.147 0.000 1.317 198 N HN 0.085 nan 8.380 nan 0.000 0.525 199 Q N 2.104 121.857 119.800 -0.077 0.000 2.389 199 Q HA 0.167 4.500 4.340 -0.013 0.000 0.244 199 Q C 0.647 176.604 176.000 -0.073 0.000 1.056 199 Q CA -0.067 55.700 55.803 -0.060 0.000 0.908 199 Q CB 1.338 30.078 28.738 0.003 0.000 1.273 199 Q HN 0.348 nan 8.270 nan 0.000 0.471 200 K N 1.556 121.879 120.400 -0.128 0.000 2.365 200 K HA 0.032 4.345 4.320 -0.013 0.000 0.199 200 K C 0.763 177.362 176.600 -0.002 0.000 1.045 200 K CA 0.522 56.728 56.287 -0.135 0.000 0.962 200 K CB 0.107 32.357 32.500 -0.416 0.000 0.759 200 K HN 0.858 nan 8.250 nan 0.000 0.469 201 G N 1.235 110.059 108.800 0.041 0.000 2.498 201 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.651 201 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.651 201 G C 0.018 174.987 174.900 0.114 0.000 1.284 201 G CA -0.152 44.984 45.100 0.060 0.000 0.950 201 G HN 0.053 nan 8.290 nan 0.000 0.511 202 K N 0.200 120.647 120.400 0.079 0.000 2.025 202 K HA -0.051 4.262 4.320 -0.013 0.000 0.207 202 K C 2.541 179.222 176.600 0.134 0.000 1.049 202 K CA 1.794 58.137 56.287 0.093 0.000 0.933 202 K CB -0.267 32.255 32.500 0.036 0.000 0.714 202 K HN 0.480 nan 8.250 nan 0.000 0.438 203 K N -0.270 120.191 120.400 0.103 0.000 2.063 203 K HA -0.244 4.069 4.320 -0.013 0.000 0.208 203 K C 2.160 178.848 176.600 0.148 0.000 1.048 203 K CA 1.700 58.057 56.287 0.115 0.000 0.928 203 K CB -0.344 32.198 32.500 0.070 0.000 0.713 203 K HN 0.196 nan 8.250 nan 0.000 0.442 204 Y N 0.770 121.098 120.300 0.047 0.000 2.128 204 Y HA -0.273 4.269 4.550 -0.013 0.000 0.284 204 Y C 2.078 177.989 175.900 0.019 0.000 1.154 204 Y CA 1.996 60.116 58.100 0.032 0.000 1.149 204 Y CB -0.513 37.990 38.460 0.071 0.000 0.976 204 Y HN 0.195 nan 8.280 nan 0.000 0.505 205 A N -0.792 122.124 122.820 0.161 0.000 1.873 205 A HA -0.220 4.093 4.320 -0.013 0.000 0.215 205 A C 2.166 179.663 177.584 -0.146 0.000 1.186 205 A CA 1.552 53.603 52.037 0.023 0.000 0.616 205 A CB -1.620 17.606 19.000 0.377 0.000 0.823 205 A HN 0.726 nan 8.150 nan 0.000 0.442 206 Y N 1.246 121.500 120.300 -0.076 0.000 2.097 206 Y HA -0.272 4.271 4.550 -0.013 0.000 0.282 206 Y C 1.902 177.715 175.900 -0.146 0.000 1.152 206 Y CA 2.235 60.296 58.100 -0.065 0.000 1.136 206 Y CB -0.256 38.192 38.460 -0.019 0.000 0.975 206 Y HN 0.338 nan 8.280 nan 0.000 0.498 207 D N -0.606 119.708 120.400 -0.142 0.000 2.149 207 D HA -0.152 4.481 4.640 -0.013 0.000 0.198 207 D C 0.663 176.680 176.300 -0.472 0.000 0.990 207 D CA 1.471 55.290 54.000 -0.301 0.000 0.839 207 D CB -0.577 40.071 40.800 -0.253 0.000 0.948 207 D HN 0.496 nan 8.370 nan 0.000 0.460 211 K N 1.654 122.018 120.400 -0.061 0.000 2.097 211 K HA -0.061 4.251 4.320 -0.013 0.000 0.205 211 K C 1.660 178.266 176.600 0.011 0.000 1.050 211 K CA 1.741 58.017 56.287 -0.018 0.000 0.938 211 K CB 0.150 32.569 32.500 -0.135 0.000 0.718 211 K HN 0.348 nan 8.250 nan 0.000 0.442 212 Q N 0.094 119.914 119.800 0.033 0.000 2.444 212 Q HA 0.148 4.480 4.340 -0.013 0.000 0.206 212 Q C -0.037 176.111 176.000 0.247 0.000 0.948 212 Q CA -0.043 55.830 55.803 0.117 0.000 0.946 212 Q CB 0.472 29.253 28.738 0.071 0.000 1.027 212 Q HN 0.292 nan 8.270 nan 0.000 0.513 213 A N 1.939 124.901 122.820 0.237 0.000 2.531 213 A HA 0.183 4.495 4.320 -0.013 0.000 0.236 213 A C -0.314 177.475 177.584 0.341 0.000 1.062 213 A CA 0.272 52.410 52.037 0.168 0.000 0.760 213 A CB -0.219 18.732 19.000 -0.082 0.000 0.995 213 A HN 0.497 nan 8.150 nan 0.000 0.501 214 H N -1.319 117.888 119.070 0.229 0.000 3.037 214 H HA 0.605 5.153 4.556 -0.013 0.000 0.336 214 H C -3.386 172.119 175.328 0.295 0.000 1.323 214 H CA -2.224 54.000 56.048 0.293 0.000 1.159 214 H CB 0.299 30.198 29.762 0.228 0.000 1.882 214 H HN 0.304 nan 8.280 nan 0.000 0.535 215 P HA 0.123 nan 4.420 nan 0.000 0.264 215 P C 0.926 178.379 177.300 0.256 0.000 1.193 215 P CA 2.240 65.491 63.100 0.252 0.000 0.763 215 P CB 0.624 32.411 31.700 0.145 0.000 0.810 216 G N 2.382 111.292 108.800 0.184 0.000 2.162 216 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.260 216 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.260 216 G C 0.480 175.575 174.900 0.325 0.000 0.976 216 G CA -0.023 45.250 45.100 0.289 0.000 0.655 216 G HN 0.839 nan 8.290 nan 0.000 0.533 217 A N -0.148 122.739 122.820 0.111 0.000 2.511 217 A HA 0.574 4.887 4.320 -0.013 0.000 0.242 217 A C 0.515 178.284 177.584 0.308 0.000 1.069 217 A CA 0.459 52.497 52.037 0.001 0.000 0.763 217 A CB 0.205 18.897 19.000 -0.513 0.000 1.001 217 A HN 0.843 nan 8.150 nan 0.000 0.498 218 I N 2.889 123.689 120.570 0.384 0.000 2.354 218 I HA 0.206 4.368 4.170 -0.013 0.000 0.286 218 I C -0.800 175.589 176.117 0.453 0.000 1.007 218 I CA -0.124 61.419 61.300 0.406 0.000 1.167 218 I CB 0.771 38.965 38.000 0.324 0.000 1.320 218 I HN 0.662 nan 8.210 nan 0.000 0.458 219 Y N 6.201 126.553 120.300 0.087 0.000 2.299 219 Y HA 0.387 4.929 4.550 -0.013 0.000 0.326 219 Y C 0.132 175.956 175.900 -0.127 0.000 1.164 219 Y CA -0.822 57.287 58.100 0.014 0.000 1.234 219 Y CB 1.657 40.078 38.460 -0.064 0.000 1.219 219 Y HN 0.399 nan 8.280 nan 0.000 0.497 220 L N 6.179 127.348 121.223 -0.091 0.000 2.316 220 L HA 0.540 4.872 4.340 -0.013 0.000 0.280 220 L C -1.584 174.958 176.870 -0.548 0.000 1.006 220 L CA -0.375 54.214 54.840 -0.419 0.000 0.836 220 L CB 0.466 42.065 42.059 -0.766 0.000 1.221 220 L HN 0.641 nan 8.230 nan 0.000 0.418 221 L N 3.906 124.735 121.223 -0.657 0.000 2.301 221 L HA 0.632 4.965 4.340 -0.013 0.000 0.264 221 L C -0.603 175.922 176.870 -0.576 0.000 1.016 221 L CA -0.991 53.495 54.840 -0.590 0.000 0.821 221 L CB 2.171 43.923 42.059 -0.512 0.000 1.346 221 L HN 0.538 nan 8.230 nan 0.000 0.429 222 H N -0.472 118.564 119.070 -0.057 0.000 2.710 222 H HA 0.372 4.920 4.556 -0.013 0.000 0.361 222 H C -0.303 175.115 175.328 0.149 0.000 1.175 222 H CA -0.343 55.733 56.048 0.047 0.000 1.206 222 H CB 2.334 32.117 29.762 0.037 0.000 1.750 222 H HN 0.646 nan 8.280 nan 0.000 0.553 223 T N -1.928 112.771 114.554 0.242 0.000 3.252 223 T HA 0.132 4.474 4.350 -0.013 0.000 0.286 223 T C 1.105 175.950 174.700 0.242 0.000 1.013 223 T CA 0.073 62.307 62.100 0.224 0.000 0.914 223 T CB -0.812 68.160 68.868 0.173 0.000 1.131 223 T HN 0.322 nan 8.240 nan 0.000 0.529 224 V N -2.589 117.449 119.914 0.207 0.000 3.565 224 V HA 0.438 4.550 4.120 -0.013 0.000 0.260 224 V C 0.935 177.234 176.094 0.341 0.000 1.231 224 V CA -0.210 62.239 62.300 0.249 0.000 1.100 224 V CB -0.054 31.801 31.823 0.052 0.000 0.807 224 V HN 0.370 nan 8.190 nan 0.000 0.454 225 S N 1.172 116.986 115.700 0.191 0.000 2.562 225 S HA 0.434 4.896 4.470 -0.013 0.000 0.275 225 S C 0.275 174.777 174.600 -0.162 0.000 1.281 225 S CA -0.657 57.596 58.200 0.088 0.000 1.045 225 S CB 0.748 63.992 63.200 0.074 0.000 0.962 225 S HN 0.662 nan 8.310 nan 0.000 0.503 226 R N 2.485 122.900 120.500 -0.142 0.000 2.523 226 R HA -0.081 4.252 4.340 -0.013 0.000 0.281 226 R C -0.288 175.833 176.300 -0.298 0.000 0.969 226 R CA 1.005 56.910 56.100 -0.324 0.000 1.093 226 R CB -0.215 30.055 30.300 -0.050 0.000 0.917 226 R HN 0.791 nan 8.270 nan 0.000 0.408 227 D N 1.010 121.153 120.400 -0.427 0.000 3.077 227 D HA -0.267 4.366 4.640 -0.013 0.000 0.217 227 D C 0.895 177.138 176.300 -0.095 0.000 1.162 227 D CA 1.555 55.439 54.000 -0.193 0.000 0.943 227 D CB -1.049 39.713 40.800 -0.063 0.000 1.122 227 D HN 0.878 nan 8.370 nan 0.000 0.413 228 N N 0.094 118.716 118.700 -0.130 0.000 2.223 228 N HA -0.180 4.552 4.740 -0.013 0.000 0.185 228 N C 1.801 177.365 175.510 0.091 0.000 1.016 228 N CA 1.577 54.656 53.050 0.048 0.000 0.863 228 N CB -0.281 38.261 38.487 0.091 0.000 0.983 228 N HN 0.338 nan 8.380 nan 0.000 0.429 229 A N 1.147 123.994 122.820 0.046 0.000 1.898 229 A HA -0.109 4.203 4.320 -0.013 0.000 0.216 229 A C 2.086 179.726 177.584 0.094 0.000 1.181 229 A CA 1.402 53.496 52.037 0.095 0.000 0.620 229 A CB -0.443 18.615 19.000 0.097 0.000 0.819 229 A HN 0.309 nan 8.150 nan 0.000 0.442 230 E N 0.147 120.384 120.200 0.061 0.000 2.106 230 E HA 0.013 4.355 4.350 -0.013 0.000 0.192 230 E C 2.209 178.864 176.600 0.092 0.000 0.984 230 E CA 1.265 57.703 56.400 0.063 0.000 0.806 230 E CB -0.483 29.236 29.700 0.031 0.000 0.750 230 E HN 0.566 nan 8.360 nan 0.000 0.458 231 A N 0.627 123.517 122.820 0.116 0.000 1.902 231 A HA -0.145 4.167 4.320 -0.013 0.000 0.217 231 A C 2.152 179.868 177.584 0.220 0.000 1.181 231 A CA 1.282 53.434 52.037 0.191 0.000 0.623 231 A CB -0.659 18.472 19.000 0.218 0.000 0.818 231 A HN 0.281 nan 8.150 nan 0.000 0.443 232 L N 0.177 121.507 121.223 0.179 0.000 2.046 232 L HA -0.159 4.173 4.340 -0.013 0.000 0.208 232 L C 1.982 178.901 176.870 0.081 0.000 1.077 232 L CA 2.658 57.582 54.840 0.140 0.000 0.747 232 L CB -0.599 41.557 42.059 0.162 0.000 0.896 232 L HN 0.455 nan 8.230 nan 0.000 0.432 233 D N -0.489 119.985 120.400 0.123 0.000 2.092 233 D HA -0.222 4.410 4.640 -0.013 0.000 0.193 233 D C 1.677 178.061 176.300 0.140 0.000 0.994 233 D CA 1.636 55.740 54.000 0.172 0.000 0.828 233 D CB -0.056 40.849 40.800 0.175 0.000 0.963 233 D HN 0.406 nan 8.370 nan 0.000 0.450 234 D N -0.129 120.361 120.400 0.150 0.000 2.117 234 D HA -0.066 4.566 4.640 -0.013 0.000 0.198 234 D C 1.964 178.447 176.300 0.304 0.000 0.982 234 D CA 1.428 55.536 54.000 0.180 0.000 0.828 234 D CB -0.541 40.295 40.800 0.059 0.000 0.967 234 D HN 0.299 nan 8.370 nan 0.000 0.464 235 A N 0.702 123.699 122.820 0.294 0.000 1.877 235 A HA -0.139 4.173 4.320 -0.013 0.000 0.216 235 A C 2.368 179.971 177.584 0.031 0.000 1.186 235 A CA 0.968 53.085 52.037 0.133 0.000 0.620 235 A CB -0.735 18.304 19.000 0.065 0.000 0.822 235 A HN 0.188 nan 8.150 nan 0.000 0.443 236 I N -0.538 119.947 120.570 -0.142 0.000 2.179 236 I HA -0.226 3.936 4.170 -0.013 0.000 0.242 236 I C 2.641 178.649 176.117 -0.182 0.000 1.088 236 I CA 1.730 62.812 61.300 -0.365 0.000 1.357 236 I CB -0.775 36.648 38.000 -0.962 0.000 1.051 236 I HN 0.267 nan 8.210 nan 0.000 0.409 237 T N 0.322 114.780 114.554 -0.160 0.000 2.607 237 T HA -0.218 4.125 4.350 -0.013 0.000 0.267 237 T C 1.547 176.308 174.700 0.102 0.000 1.049 237 T CA 1.821 63.952 62.100 0.051 0.000 1.162 237 T CB -0.356 68.602 68.868 0.151 0.000 0.863 237 T HN 0.336 nan 8.240 nan 0.000 0.424 238 D N 0.864 121.344 120.400 0.132 0.000 2.178 238 D HA 0.022 4.654 4.640 -0.013 0.000 0.202 238 D C 2.181 178.554 176.300 0.121 0.000 0.974 238 D CA 0.639 54.724 54.000 0.142 0.000 0.841 238 D CB -0.249 40.677 40.800 0.211 0.000 0.953 238 D HN 0.313 nan 8.370 nan 0.000 0.478 239 L N 0.637 121.934 121.223 0.122 0.000 2.093 239 L HA -0.122 4.210 4.340 -0.013 0.000 0.208 239 L C 2.450 179.441 176.870 0.201 0.000 1.085 239 L CA 0.991 55.911 54.840 0.133 0.000 0.755 239 L CB -0.129 41.966 42.059 0.059 0.000 0.904 239 L HN -0.079 nan 8.230 nan 0.000 0.435 240 K N 0.157 120.684 120.400 0.213 0.000 2.057 240 K HA -0.233 4.079 4.320 -0.013 0.000 0.207 240 K C 2.158 178.822 176.600 0.107 0.000 1.049 240 K CA 1.306 57.700 56.287 0.178 0.000 0.931 240 K CB -0.083 32.529 32.500 0.186 0.000 0.714 240 K HN 0.138 nan 8.250 nan 0.000 0.440 241 K N 1.395 121.855 120.400 0.100 0.000 2.103 241 K HA -0.203 4.109 4.320 -0.013 0.000 0.207 241 K C 1.901 178.528 176.600 0.045 0.000 1.048 241 K CA 1.463 57.791 56.287 0.068 0.000 0.930 241 K CB 0.093 32.636 32.500 0.071 0.000 0.716 241 K HN 0.170 nan 8.250 nan 0.000 0.444 242 Q N -1.260 118.578 119.800 0.062 0.000 2.364 242 Q HA -0.035 4.298 4.340 -0.013 0.000 0.207 242 Q C 0.797 176.759 176.000 -0.064 0.000 0.970 242 Q CA 0.939 56.756 55.803 0.023 0.000 0.888 242 Q CB 0.356 29.148 28.738 0.090 0.000 0.951 242 Q HN 0.661 nan 8.270 nan 0.000 0.469 243 G N -0.815 107.953 108.800 -0.053 0.000 2.159 243 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.170 243 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.170 243 G C -0.543 174.220 174.900 -0.228 0.000 1.007 243 G CA -0.652 44.365 45.100 -0.138 0.000 0.672 243 G HN 0.195 nan 8.290 nan 0.000 0.507 244 Y N 1.175 121.374 120.300 -0.168 0.000 2.301 244 Y HA 0.613 5.155 4.550 -0.013 0.000 0.325 244 Y C 1.029 176.729 175.900 -0.333 0.000 1.203 244 Y CA 0.403 58.318 58.100 -0.308 0.000 1.255 244 Y CB 1.632 39.816 38.460 -0.460 0.000 1.232 244 Y HN 0.038 nan 8.280 nan 0.000 0.501 245 T N 4.172 118.590 114.554 -0.226 0.000 2.829 245 T HA 0.466 4.809 4.350 -0.013 0.000 0.280 245 T C -1.191 173.262 174.700 -0.412 0.000 0.999 245 T CA -0.637 61.346 62.100 -0.195 0.000 0.983 245 T CB 0.337 69.136 68.868 -0.115 0.000 0.968 245 T HN 0.203 nan 8.240 nan 0.000 0.446 246 F N 2.781 122.661 119.950 -0.116 0.000 2.404 246 F HA 0.526 5.045 4.527 -0.013 0.000 0.354 246 F C 0.861 176.577 175.800 -0.140 0.000 1.122 246 F CA -0.710 57.182 58.000 -0.179 0.000 1.080 246 F CB 1.136 40.054 39.000 -0.137 0.000 1.131 246 F HN 0.197 nan 8.300 nan 0.000 0.471 247 K N 1.073 121.420 120.400 -0.088 0.000 2.352 247 K HA 0.651 4.963 4.320 -0.013 0.000 0.240 247 K C -0.459 176.252 176.600 0.185 0.000 1.017 247 K CA -1.047 55.259 56.287 0.031 0.000 0.851 247 K CB 2.116 34.623 32.500 0.012 0.000 1.261 247 K HN 0.623 nan 8.250 nan 0.000 0.451 248 S N -0.006 115.831 115.700 0.228 0.000 2.730 248 S HA 0.272 4.734 4.470 -0.013 0.000 0.284 248 S C 1.292 176.027 174.600 0.226 0.000 1.153 248 S CA -0.729 57.603 58.200 0.219 0.000 0.995 248 S CB 0.487 63.774 63.200 0.145 0.000 1.058 248 S HN 0.463 nan 8.310 nan 0.000 0.552 249 I N 1.063 121.679 120.570 0.077 0.000 2.286 249 I HA -0.115 4.048 4.170 -0.013 0.000 0.248 249 I C 1.844 177.944 176.117 -0.029 0.000 1.115 249 I CA 1.271 62.520 61.300 -0.084 0.000 1.392 249 I CB -1.544 36.246 38.000 -0.350 0.000 1.065 249 I HN 0.670 nan 8.210 nan 0.000 0.418 250 D N 1.087 121.529 120.400 0.070 0.000 2.117 250 D HA -0.168 4.464 4.640 -0.013 0.000 0.197 250 D C 1.751 178.154 176.300 0.172 0.000 0.987 250 D CA 1.151 55.260 54.000 0.182 0.000 0.829 250 D CB -0.117 40.785 40.800 0.170 0.000 0.961 250 D HN 0.310 nan 8.370 nan 0.000 0.460 251 D N 0.494 120.991 120.400 0.162 0.000 2.117 251 D HA -0.076 4.556 4.640 -0.013 0.000 0.197 251 D C 1.559 177.977 176.300 0.196 0.000 0.987 251 D CA 0.103 54.230 54.000 0.211 0.000 0.829 251 D CB -0.207 40.717 40.800 0.207 0.000 0.961 251 D HN 0.226 nan 8.370 nan 0.000 0.460 255 E N 1.265 121.391 120.200 -0.124 0.000 2.204 255 E HA -0.197 4.145 4.350 -0.013 0.000 0.195 255 E C 1.622 178.089 176.600 -0.222 0.000 0.990 255 E CA 1.343 57.602 56.400 -0.235 0.000 0.821 255 E CB -0.115 29.573 29.700 -0.021 0.000 0.750 255 E HN 0.377 nan 8.360 nan 0.000 0.477 256 K N 1.158 121.453 120.400 -0.175 0.000 2.288 256 K HA -0.058 4.255 4.320 -0.013 0.000 0.201 256 K C 0.554 177.059 176.600 -0.159 0.000 1.048 256 K CA 0.444 56.631 56.287 -0.166 0.000 0.956 256 K CB 0.280 32.664 32.500 -0.193 0.000 0.746 256 K HN 0.055 nan 8.250 nan 0.000 0.461 257 E N 0.000 120.088 120.200 -0.187 0.000 2.725 257 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 257 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 257 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440