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 1z9p_1_B DATA FIRST_RESID 23 DATA SEQUENCE EKIVVPVQQL DPQNGNKDVG TVEITESAYG LVFTPKLHDL AHGLHGFHIH DATA SEQUENCE EKPScEPKEK DGKLVAGLGA GGHWDPKQTQ KHGYPWSDDA HMGDLPALFV DATA SEQUENCE MHDGSATTPV LAPRLKKLAE VKGHSLMIHA GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.588 176.600 -0.020 0.000 1.382 23 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 23 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 24 K N 2.964 123.350 120.400 -0.023 0.000 2.522 24 K HA 0.648 4.968 4.320 -0.000 0.000 0.275 24 K C -1.115 175.463 176.600 -0.036 0.000 1.006 24 K CA -0.913 55.353 56.287 -0.034 0.000 0.890 24 K CB 1.360 33.844 32.500 -0.027 0.000 1.475 24 K HN 0.279 nan 8.250 nan 0.000 0.441 25 I N 1.618 122.157 120.570 -0.051 0.000 2.404 25 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 25 I C -0.887 175.214 176.117 -0.028 0.000 0.992 25 I CA -1.411 59.864 61.300 -0.041 0.000 1.149 25 I CB 2.103 40.071 38.000 -0.054 0.000 1.315 25 I HN 0.294 nan 8.210 nan 0.000 0.446 26 V N 7.183 127.090 119.914 -0.011 0.000 2.347 26 V HA 0.264 4.384 4.120 -0.000 0.000 0.280 26 V C 0.019 176.120 176.094 0.011 0.000 1.021 26 V CA -0.633 61.670 62.300 0.004 0.000 0.847 26 V CB 1.563 33.390 31.823 0.006 0.000 0.990 26 V HN 0.394 nan 8.190 nan 0.000 0.444 27 V N 8.323 128.254 119.914 0.030 0.000 2.333 27 V HA 0.327 4.447 4.120 -0.000 0.000 0.274 27 V C -2.282 173.834 176.094 0.036 0.000 1.028 27 V CA -1.989 60.333 62.300 0.037 0.000 0.851 27 V CB 1.491 33.357 31.823 0.071 0.000 1.000 27 V HN 0.722 nan 8.190 nan 0.000 0.456 28 P HA 0.240 nan 4.420 nan 0.000 0.276 28 P C -0.658 176.645 177.300 0.006 0.000 1.235 28 P CA -0.008 63.099 63.100 0.013 0.000 0.772 28 P CB 0.915 32.618 31.700 0.005 0.000 0.871 29 V N 4.666 124.577 119.914 -0.004 0.000 2.513 29 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 29 V C 0.201 176.264 176.094 -0.052 0.000 1.035 29 V CA -0.420 61.867 62.300 -0.023 0.000 0.889 29 V CB 1.487 33.298 31.823 -0.020 0.000 0.988 29 V HN 0.547 nan 8.190 nan 0.000 0.440 30 Q N 3.311 123.075 119.800 -0.060 0.000 2.353 30 Q HA 0.593 4.932 4.340 -0.000 0.000 0.268 30 Q C -0.720 175.225 176.000 -0.090 0.000 1.045 30 Q CA -0.817 54.944 55.803 -0.071 0.000 0.811 30 Q CB 2.465 31.172 28.738 -0.052 0.000 1.305 30 Q HN 0.693 nan 8.270 nan 0.000 0.447 31 Q N 2.995 122.734 119.800 -0.102 0.000 2.313 31 Q HA 0.247 4.586 4.340 -0.000 0.000 0.266 31 Q C -1.163 174.789 176.000 -0.080 0.000 0.989 31 Q CA -0.180 55.560 55.803 -0.104 0.000 0.890 31 Q CB 0.622 29.294 28.738 -0.110 0.000 1.200 31 Q HN 0.654 nan 8.270 nan 0.000 0.396 32 L N 4.014 125.188 121.223 -0.081 0.000 2.276 32 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 32 L C -0.308 176.531 176.870 -0.051 0.000 1.061 32 L CA -0.349 54.451 54.840 -0.066 0.000 0.807 32 L CB 0.998 43.012 42.059 -0.075 0.000 1.177 32 L HN 0.665 nan 8.230 nan 0.000 0.429 33 D N 4.767 125.143 120.400 -0.040 0.000 2.323 33 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 33 D C -2.157 174.128 176.300 -0.024 0.000 1.347 33 D CA -1.442 52.540 54.000 -0.030 0.000 0.988 33 D CB 2.227 43.012 40.800 -0.026 0.000 1.314 33 D HN 0.115 nan 8.370 nan 0.000 0.564 34 P HA -0.079 nan 4.420 nan 0.000 0.222 34 P C 1.178 178.470 177.300 -0.014 0.000 1.147 34 P CA 0.950 64.039 63.100 -0.018 0.000 0.790 34 P CB 0.587 32.278 31.700 -0.016 0.000 0.780 35 Q N -1.212 118.581 119.800 -0.012 0.000 2.200 35 Q HA 0.086 4.426 4.340 -0.000 0.000 0.197 35 Q C 1.371 177.366 176.000 -0.010 0.000 0.953 35 Q CA 1.107 56.904 55.803 -0.009 0.000 0.851 35 Q CB -0.689 28.044 28.738 -0.008 0.000 0.938 35 Q HN 0.343 nan 8.270 nan 0.000 0.488 36 N N -0.080 118.614 118.700 -0.011 0.000 2.254 36 N HA 0.201 4.941 4.740 -0.000 0.000 0.190 36 N C 0.175 175.678 175.510 -0.012 0.000 1.107 36 N CA 0.907 53.951 53.050 -0.010 0.000 0.869 36 N CB 1.455 39.937 38.487 -0.009 0.000 0.983 36 N HN 0.234 nan 8.380 nan 0.000 0.487 37 G N 1.169 109.961 108.800 -0.015 0.000 2.770 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 37 G C -1.157 173.730 174.900 -0.022 0.000 1.180 37 G CA -0.981 44.109 45.100 -0.016 0.000 0.767 37 G HN 0.065 nan 8.290 nan 0.000 0.646 38 N N 1.196 119.881 118.700 -0.025 0.000 2.520 38 N HA 0.331 5.071 4.740 -0.000 0.000 0.273 38 N C 0.204 175.696 175.510 -0.031 0.000 1.155 38 N CA 0.167 53.198 53.050 -0.033 0.000 0.967 38 N CB 1.258 39.724 38.487 -0.036 0.000 1.092 38 N HN 0.545 nan 8.380 nan 0.000 0.457 39 K N 0.929 121.305 120.400 -0.040 0.000 2.185 39 K HA 0.108 4.428 4.320 -0.000 0.000 0.269 39 K C -0.558 176.012 176.600 -0.050 0.000 0.987 39 K CA -0.644 55.621 56.287 -0.036 0.000 0.865 39 K CB 1.528 34.002 32.500 -0.043 0.000 1.090 39 K HN 0.526 nan 8.250 nan 0.000 0.450 40 D N 2.906 123.289 120.400 -0.029 0.000 2.417 40 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 40 D C 0.392 176.642 176.300 -0.083 0.000 1.166 40 D CA 0.040 54.022 54.000 -0.029 0.000 0.881 40 D CB 0.964 41.773 40.800 0.016 0.000 1.164 40 D HN 0.298 nan 8.370 nan 0.000 0.467 41 V N 1.188 120.993 119.914 -0.181 0.000 3.159 41 V HA 0.568 4.688 4.120 -0.000 0.000 0.333 41 V C 0.780 176.656 176.094 -0.364 0.000 1.424 41 V CA 0.450 62.456 62.300 -0.491 0.000 1.125 41 V CB -0.103 31.471 31.823 -0.414 0.000 1.075 41 V HN 0.838 nan 8.190 nan 0.000 0.482 42 G N 1.001 109.765 108.800 -0.061 0.000 2.337 42 G HA2 0.252 4.212 3.960 -0.000 0.000 0.197 42 G HA3 0.252 4.212 3.960 -0.000 0.000 0.197 42 G C -0.211 174.703 174.900 0.024 0.000 1.238 42 G CA 0.290 45.422 45.100 0.053 0.000 1.119 42 G HN 1.522 nan 8.290 nan 0.000 0.514 43 T N -3.049 111.528 114.554 0.039 0.000 2.896 43 T HA 0.746 5.095 4.350 -0.000 0.000 0.297 43 T C -1.004 173.732 174.700 0.061 0.000 1.108 43 T CA -0.287 61.839 62.100 0.043 0.000 1.004 43 T CB 2.179 71.073 68.868 0.043 0.000 1.159 43 T HN 1.507 nan 8.240 nan 0.000 0.499 44 V N 1.559 121.526 119.914 0.090 0.000 2.487 44 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 44 V C -0.274 175.883 176.094 0.105 0.000 1.028 44 V CA -0.795 61.590 62.300 0.141 0.000 0.860 44 V CB 1.541 33.528 31.823 0.274 0.000 0.991 44 V HN 0.961 nan 8.190 nan 0.000 0.427 45 E N 5.040 125.287 120.200 0.079 0.000 2.167 45 E HA 0.510 4.859 4.350 -0.000 0.000 0.284 45 E C -0.932 175.644 176.600 -0.041 0.000 1.016 45 E CA -0.332 56.081 56.400 0.021 0.000 0.817 45 E CB 1.825 31.538 29.700 0.022 0.000 1.080 45 E HN 0.541 nan 8.360 nan 0.000 0.397 46 I N 2.808 123.302 120.570 -0.128 0.000 2.359 46 I HA 0.262 4.432 4.170 -0.000 0.000 0.294 46 I C 0.338 176.342 176.117 -0.188 0.000 0.987 46 I CA -0.470 60.643 61.300 -0.312 0.000 1.225 46 I CB 1.358 39.084 38.000 -0.456 0.000 1.366 46 I HN 0.487 nan 8.210 nan 0.000 0.466 47 T N 0.968 115.419 114.554 -0.172 0.000 2.901 47 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 47 T C -0.623 174.035 174.700 -0.070 0.000 1.084 47 T CA -1.049 61.000 62.100 -0.085 0.000 1.008 47 T CB 1.901 70.748 68.868 -0.035 0.000 1.170 47 T HN 0.467 nan 8.240 nan 0.000 0.509 48 E N 1.049 121.228 120.200 -0.034 0.000 2.227 48 E HA 0.528 4.878 4.350 -0.000 0.000 0.282 48 E C -0.030 176.574 176.600 0.008 0.000 1.015 48 E CA -0.624 55.769 56.400 -0.012 0.000 0.823 48 E CB 1.259 30.952 29.700 -0.012 0.000 1.081 48 E HN 0.764 nan 8.360 nan 0.000 0.396 49 S N 1.322 117.040 115.700 0.030 0.000 2.726 49 S HA 0.562 5.032 4.470 -0.000 0.000 0.308 49 S C 0.819 175.407 174.600 -0.019 0.000 1.115 49 S CA -0.323 57.904 58.200 0.045 0.000 0.965 49 S CB 1.621 64.896 63.200 0.126 0.000 1.145 49 S HN 0.489 nan 8.310 nan 0.000 0.532 50 A N -0.347 122.418 122.820 -0.092 0.000 2.172 50 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 50 A C 0.838 178.025 177.584 -0.661 0.000 1.154 50 A CA 0.804 52.619 52.037 -0.371 0.000 0.701 50 A CB -0.909 17.796 19.000 -0.491 0.000 0.789 50 A HN 0.837 nan 8.150 nan 0.000 0.465 51 Y N -1.395 118.931 120.300 0.043 0.000 2.500 51 Y HA 0.452 4.997 4.550 -0.008 0.000 0.246 51 Y C 1.253 177.196 175.900 0.072 0.000 1.146 51 Y CA 0.187 58.318 58.100 0.052 0.000 1.230 51 Y CB 0.598 39.088 38.460 0.050 0.000 1.214 51 Y HN 0.446 nan 8.280 nan 0.000 0.526 52 G N -0.023 108.860 108.800 0.138 0.000 2.331 52 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.402 52 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.402 52 G C -1.478 173.502 174.900 0.133 0.000 1.275 52 G CA -1.280 43.903 45.100 0.137 0.000 1.003 52 G HN -0.026 nan 8.290 nan 0.000 0.500 53 L N 0.178 121.491 121.223 0.149 0.000 2.416 53 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 53 L C 0.445 177.401 176.870 0.143 0.000 1.161 53 L CA -0.654 54.234 54.840 0.080 0.000 0.845 53 L CB 1.065 43.143 42.059 0.032 0.000 1.119 53 L HN 0.370 nan 8.230 nan 0.000 0.464 54 V N 3.721 123.651 119.914 0.026 0.000 2.398 54 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 54 V C -0.407 175.679 176.094 -0.013 0.000 1.026 54 V CA -0.390 61.984 62.300 0.124 0.000 0.868 54 V CB 1.421 33.307 31.823 0.106 0.000 0.982 54 V HN 0.340 nan 8.190 nan 0.000 0.443 55 F N 2.183 122.230 119.950 0.162 0.000 2.332 55 F HA 0.458 4.984 4.527 -0.002 0.000 0.368 55 F C 0.758 176.670 175.800 0.187 0.000 1.110 55 F CA -0.476 57.645 58.000 0.201 0.000 1.087 55 F CB 1.522 40.716 39.000 0.323 0.000 1.235 55 F HN 0.326 nan 8.300 nan 0.000 0.470 56 T N 5.686 120.378 114.554 0.230 0.000 2.853 56 T HA 0.320 4.670 4.350 -0.000 0.000 0.317 56 T C -2.603 172.181 174.700 0.140 0.000 1.059 56 T CA -1.570 60.627 62.100 0.162 0.000 0.954 56 T CB 0.846 69.774 68.868 0.100 0.000 0.994 56 T HN 0.148 nan 8.240 nan 0.000 0.479 57 P HA 0.406 nan 4.420 nan 0.000 0.278 57 P C -0.412 176.918 177.300 0.050 0.000 1.238 57 P CA -0.763 62.377 63.100 0.067 0.000 0.794 57 P CB 0.835 32.525 31.700 -0.017 0.000 0.955 58 K N 3.083 123.510 120.400 0.045 0.000 2.842 58 K HA 0.426 4.745 4.320 -0.000 0.000 0.176 58 K C -1.277 175.358 176.600 0.058 0.000 1.080 58 K CA -0.333 55.983 56.287 0.050 0.000 0.954 58 K CB -0.804 31.729 32.500 0.055 0.000 1.203 58 K HN 0.406 nan 8.250 nan 0.000 0.611 59 L N 2.551 123.790 121.223 0.027 0.000 2.333 59 L HA 0.664 5.003 4.340 -0.000 0.000 0.269 59 L C -0.223 176.663 176.870 0.026 0.000 1.010 59 L CA -1.304 53.523 54.840 -0.021 0.000 0.818 59 L CB 1.861 43.854 42.059 -0.111 0.000 1.306 59 L HN 0.593 nan 8.230 nan 0.000 0.430 60 H N -2.515 116.523 119.070 -0.053 0.000 2.985 60 H HA 0.444 5.000 4.556 -0.001 0.000 0.360 60 H C -1.034 174.262 175.328 -0.052 0.000 1.221 60 H CA -1.018 55.001 56.048 -0.047 0.000 1.121 60 H CB 1.360 31.104 29.762 -0.030 0.000 1.854 60 H HN 0.575 nan 8.280 nan 0.000 0.551 61 D N -0.014 120.408 120.400 0.036 0.000 2.837 61 D HA -0.168 4.472 4.640 -0.000 0.000 0.230 61 D C -0.538 175.711 176.300 -0.085 0.000 1.152 61 D CA 0.903 54.900 54.000 -0.005 0.000 0.736 61 D CB -0.872 39.959 40.800 0.052 0.000 1.084 61 D HN 0.450 nan 8.370 nan 0.000 0.429 62 L N -0.207 120.951 121.223 -0.108 0.000 2.358 62 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 62 L C 1.095 177.924 176.870 -0.069 0.000 1.032 62 L CA -0.930 53.828 54.840 -0.138 0.000 0.805 62 L CB 1.058 42.977 42.059 -0.233 0.000 1.253 62 L HN 0.008 nan 8.230 nan 0.000 0.452 63 A N 0.231 123.020 122.820 -0.051 0.000 2.488 63 A HA 0.110 4.430 4.320 -0.000 0.000 0.249 63 A C -0.242 177.429 177.584 0.146 0.000 1.083 63 A CA -0.027 52.049 52.037 0.066 0.000 0.768 63 A CB -0.405 18.658 19.000 0.106 0.000 1.017 63 A HN 0.768 nan 8.150 nan 0.000 0.496 64 H N 1.589 120.674 119.070 0.024 0.000 2.871 64 H HA 0.440 4.996 4.556 -0.001 0.000 0.355 64 H C 0.809 176.109 175.328 -0.047 0.000 1.092 64 H CA 1.535 57.540 56.048 -0.071 0.000 1.420 64 H CB 0.361 30.059 29.762 -0.106 0.000 1.400 64 H HN 1.526 nan 8.280 nan 0.000 0.604 65 G N 2.104 110.282 108.800 -1.036 0.000 2.343 65 G HA2 0.019 3.979 3.960 -0.000 0.000 0.562 65 G HA3 0.019 3.979 3.960 -0.000 0.000 0.562 65 G C -1.847 172.808 174.900 -0.407 0.000 1.269 65 G CA -0.540 44.103 45.100 -0.763 0.000 1.011 65 G HN 0.752 nan 8.290 nan 0.000 0.498 66 L N 1.472 122.502 121.223 -0.323 0.000 2.282 66 L HA 0.736 5.076 4.340 -0.000 0.000 0.288 66 L C -0.127 176.540 176.870 -0.339 0.000 1.033 66 L CA -0.663 54.090 54.840 -0.145 0.000 0.807 66 L CB 0.960 43.007 42.059 -0.020 0.000 1.209 66 L HN 0.668 nan 8.230 nan 0.000 0.423 67 H N 3.402 122.453 119.070 -0.032 0.000 2.495 67 H HA 0.409 4.965 4.556 -0.001 0.000 0.348 67 H C 0.006 175.330 175.328 -0.006 0.000 1.113 67 H CA -0.524 55.507 56.048 -0.030 0.000 1.195 67 H CB 1.790 31.510 29.762 -0.069 0.000 1.521 67 H HN 0.826 nan 8.280 nan 0.000 0.509 68 G N 1.680 110.551 108.800 0.118 0.000 2.353 68 G HA2 0.153 4.113 3.960 -0.000 0.000 0.239 68 G HA3 0.153 4.113 3.960 -0.000 0.000 0.239 68 G C -0.984 173.873 174.900 -0.073 0.000 1.295 68 G CA 0.186 45.282 45.100 -0.007 0.000 0.884 68 G HN 0.371 nan 8.290 nan 0.000 0.537 69 F N 2.882 122.487 119.950 -0.576 0.000 2.671 69 F HA 0.498 5.024 4.527 -0.002 0.000 0.332 69 F C -0.621 174.884 175.800 -0.491 0.000 1.189 69 F CA -1.251 56.509 58.000 -0.401 0.000 0.988 69 F CB 1.108 40.007 39.000 -0.169 0.000 1.258 69 F HN 0.662 nan 8.300 nan 0.000 0.471 70 H N 4.821 123.854 119.070 -0.062 0.000 2.961 70 H HA 0.587 5.143 4.556 -0.001 0.000 0.371 70 H C -0.821 174.436 175.328 -0.117 0.000 1.190 70 H CA -1.126 54.815 56.048 -0.178 0.000 1.138 70 H CB 2.094 31.660 29.762 -0.327 0.000 1.816 70 H HN 0.388 nan 8.280 nan 0.000 0.551 71 I N 2.880 123.464 120.570 0.024 0.000 2.371 71 I HA 0.118 4.287 4.170 -0.000 0.000 0.290 71 I C 0.264 176.482 176.117 0.168 0.000 1.028 71 I CA -0.009 61.345 61.300 0.091 0.000 1.345 71 I CB 0.257 38.318 38.000 0.101 0.000 1.407 71 I HN 0.485 nan 8.210 nan 0.000 0.501 72 H N 3.788 122.879 119.070 0.035 0.000 2.544 72 H HA 0.106 4.661 4.556 -0.001 0.000 0.342 72 H C 0.531 175.910 175.328 0.085 0.000 1.185 72 H CA -0.618 55.480 56.048 0.083 0.000 1.264 72 H CB 2.108 31.920 29.762 0.083 0.000 1.607 72 H HN 0.547 nan 8.280 nan 0.000 0.550 73 E N 1.662 122.005 120.200 0.238 0.000 2.051 73 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 73 E C -0.347 176.414 176.600 0.269 0.000 0.991 73 E CA 1.396 57.946 56.400 0.249 0.000 0.799 73 E CB 0.174 30.004 29.700 0.217 0.000 0.748 73 E HN 0.397 nan 8.360 nan 0.000 0.449 74 K N 1.151 121.654 120.400 0.172 0.000 2.143 74 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 74 K C -2.263 174.363 176.600 0.042 0.000 1.001 74 K CA -1.892 54.449 56.287 0.090 0.000 0.915 74 K CB 1.244 33.785 32.500 0.067 0.000 1.047 74 K HN 0.032 nan 8.250 nan 0.000 0.458 75 P HA 0.005 nan 4.420 nan 0.000 0.225 75 P C -0.946 176.338 177.300 -0.027 0.000 1.768 75 P CA 0.167 63.240 63.100 -0.046 0.000 0.943 75 P CB 0.100 31.744 31.700 -0.094 0.000 1.936 76 S N 0.020 115.713 115.700 -0.012 0.000 2.537 76 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 76 S C -0.012 174.573 174.600 -0.025 0.000 1.142 76 S CA -0.433 57.757 58.200 -0.016 0.000 0.870 76 S CB 0.831 64.026 63.200 -0.008 0.000 1.112 76 S HN 0.199 nan 8.310 nan 0.000 0.466 77 c N 2.879 121.459 118.600 -0.034 0.000 2.994 77 c HA 0.405 4.975 4.570 -0.000 0.000 0.284 77 c C 0.601 174.665 174.090 -0.045 0.000 1.404 77 c CA -0.453 55.845 56.329 -0.051 0.000 1.775 77 c CB -1.601 40.877 42.510 -0.055 0.000 2.458 77 c HN 0.786 nan 8.230 nan 0.000 0.593 78 E N 3.111 123.293 120.200 -0.031 0.000 2.373 78 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 78 E C -2.176 174.411 176.600 -0.023 0.000 1.073 78 E CA -1.088 55.297 56.400 -0.024 0.000 0.894 78 E CB 0.634 30.325 29.700 -0.016 0.000 1.008 78 E HN 0.264 nan 8.360 nan 0.000 0.420 79 P HA 0.121 nan 4.420 nan 0.000 0.276 79 P C -1.065 176.230 177.300 -0.008 0.000 1.252 79 P CA -0.257 62.833 63.100 -0.017 0.000 0.802 79 P CB 0.865 32.555 31.700 -0.016 0.000 1.035 80 K N 0.448 120.846 120.400 -0.003 0.000 2.501 80 K HA 0.186 4.505 4.320 -0.000 0.000 0.252 80 K C -0.434 176.168 176.600 0.003 0.000 0.934 80 K CA -0.635 55.653 56.287 0.002 0.000 0.797 80 K CB 1.745 34.250 32.500 0.008 0.000 1.270 80 K HN 0.352 nan 8.250 nan 0.000 0.431 81 E N 3.854 124.056 120.200 0.003 0.000 2.384 81 E HA 0.025 4.375 4.350 -0.000 0.000 0.266 81 E C -1.388 175.215 176.600 0.006 0.000 1.012 81 E CA 0.559 56.961 56.400 0.003 0.000 0.901 81 E CB 0.971 30.672 29.700 0.002 0.000 0.967 81 E HN 0.572 nan 8.360 nan 0.000 0.435 82 K N 3.671 124.074 120.400 0.006 0.000 2.535 82 K HA 0.123 4.443 4.320 -0.000 0.000 0.251 82 K C -1.001 175.602 176.600 0.005 0.000 0.942 82 K CA -0.477 55.814 56.287 0.007 0.000 0.798 82 K CB 0.878 33.384 32.500 0.009 0.000 1.267 82 K HN 0.410 nan 8.250 nan 0.000 0.434 83 D N 3.287 123.690 120.400 0.005 0.000 2.733 83 D HA -0.223 4.416 4.640 -0.000 0.000 0.232 83 D C 0.606 176.907 176.300 0.003 0.000 1.161 83 D CA 1.994 55.996 54.000 0.004 0.000 0.653 83 D CB -0.935 39.867 40.800 0.004 0.000 1.052 83 D HN 1.104 nan 8.370 nan 0.000 0.424 84 G N -0.723 108.078 108.800 0.003 0.000 2.175 84 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 84 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 84 G C 0.176 175.076 174.900 0.001 0.000 0.982 84 G CA 0.641 45.742 45.100 0.002 0.000 0.641 84 G HN 0.489 nan 8.290 nan 0.000 0.527 85 K N -0.296 120.105 120.400 0.002 0.000 2.422 85 K HA 0.692 5.011 4.320 -0.000 0.000 0.251 85 K C 0.063 176.664 176.600 0.001 0.000 0.933 85 K CA -0.948 55.340 56.287 0.001 0.000 0.798 85 K CB 2.229 34.730 32.500 0.002 0.000 1.238 85 K HN 0.076 nan 8.250 nan 0.000 0.428 86 L N 2.600 123.822 121.223 -0.001 0.000 2.410 86 L HA 0.171 4.510 4.340 -0.000 0.000 0.273 86 L C -0.502 176.366 176.870 -0.002 0.000 1.144 86 L CA -0.535 54.304 54.840 -0.002 0.000 0.863 86 L CB 0.634 42.690 42.059 -0.005 0.000 1.140 86 L HN 0.312 nan 8.230 nan 0.000 0.463 87 V N 4.056 123.970 119.914 -0.001 0.000 2.370 87 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 87 V C 0.642 176.731 176.094 -0.008 0.000 1.023 87 V CA -0.885 61.415 62.300 0.000 0.000 0.857 87 V CB 1.419 33.247 31.823 0.008 0.000 0.985 87 V HN 0.893 nan 8.190 nan 0.000 0.443 88 A N 4.161 126.972 122.820 -0.015 0.000 2.566 88 A HA 0.447 4.767 4.320 -0.000 0.000 0.245 88 A C 1.612 179.169 177.584 -0.045 0.000 1.056 88 A CA 0.833 52.851 52.037 -0.032 0.000 0.757 88 A CB -0.655 18.322 19.000 -0.038 0.000 0.979 88 A HN 2.222 nan 8.150 nan 0.000 0.508 89 G N 1.251 110.018 108.800 -0.056 0.000 2.184 89 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 89 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 89 G C 0.754 175.621 174.900 -0.055 0.000 0.975 89 G CA 0.690 45.741 45.100 -0.082 0.000 0.642 89 G HN 1.438 nan 8.290 nan 0.000 0.536 90 L N 1.550 122.762 121.223 -0.018 0.000 2.275 90 L HA 0.308 4.648 4.340 -0.000 0.000 0.215 90 L C 2.616 179.499 176.870 0.021 0.000 1.119 90 L CA 2.675 57.523 54.840 0.013 0.000 0.790 90 L CB -0.724 41.346 42.059 0.019 0.000 0.919 90 L HN 0.325 nan 8.230 nan 0.000 0.443 91 G N -1.181 107.622 108.800 0.005 0.000 2.498 91 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 91 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 91 G C 1.549 176.464 174.900 0.024 0.000 1.119 91 G CA 0.589 45.696 45.100 0.012 0.000 0.766 91 G HN 0.564 nan 8.290 nan 0.000 0.552 92 A N -0.120 122.711 122.820 0.019 0.000 2.121 92 A HA 0.448 4.768 4.320 -0.000 0.000 0.218 92 A C 1.887 179.559 177.584 0.147 0.000 1.154 92 A CA 1.510 53.579 52.037 0.052 0.000 0.679 92 A CB -0.653 18.327 19.000 -0.033 0.000 0.795 92 A HN 1.734 nan 8.150 nan 0.000 0.458 93 G N -1.956 106.929 108.800 0.141 0.000 2.645 93 G HA2 0.165 4.125 3.960 -0.000 0.000 0.239 93 G HA3 0.165 4.125 3.960 -0.000 0.000 0.239 93 G C 0.580 175.642 174.900 0.271 0.000 1.331 93 G CA -0.176 45.019 45.100 0.158 0.000 0.890 93 G HN 1.437 nan 8.290 nan 0.000 0.572 94 G N -1.906 106.984 108.800 0.150 0.000 2.563 94 G HA2 0.556 4.515 3.960 -0.000 0.000 0.283 94 G HA3 0.556 4.515 3.960 -0.000 0.000 0.283 94 G C 0.139 174.970 174.900 -0.115 0.000 1.309 94 G CA 0.010 45.138 45.100 0.048 0.000 1.022 94 G HN 0.885 nan 8.290 nan 0.000 0.501 95 H N -1.204 117.513 119.070 -0.589 0.000 2.928 95 H HA -0.010 4.546 4.556 -0.000 0.000 0.338 95 H C -0.397 174.706 175.328 -0.375 0.000 1.047 95 H CA -0.522 55.103 56.048 -0.704 0.000 1.435 95 H CB 0.942 30.189 29.762 -0.859 0.000 1.428 95 H HN 0.482 nan 8.280 nan 0.000 0.590 96 W N 4.752 125.891 121.300 -0.268 0.000 2.381 96 W HA 0.019 4.678 4.660 -0.001 0.000 0.321 96 W C -0.431 175.986 176.519 -0.170 0.000 1.407 96 W CA -0.461 56.750 57.345 -0.223 0.000 1.274 96 W CB 0.023 29.295 29.460 -0.314 0.000 1.310 96 W HN 0.551 nan 8.180 nan 0.000 0.551 97 D N 8.364 128.569 120.400 -0.325 0.000 2.846 97 D HA 0.209 4.849 4.640 -0.000 0.000 0.279 97 D C -1.447 174.692 176.300 -0.269 0.000 1.222 97 D CA -1.462 52.355 54.000 -0.305 0.000 0.769 97 D CB 0.919 41.645 40.800 -0.123 0.000 1.299 97 D HN 0.112 nan 8.370 nan 0.000 0.537 98 P HA -0.146 nan 4.420 nan 0.000 0.218 98 P C 0.967 178.198 177.300 -0.116 0.000 1.148 98 P CA 0.779 63.767 63.100 -0.187 0.000 0.822 98 P CB 0.406 31.983 31.700 -0.206 0.000 0.784 99 K N -0.554 119.752 120.400 -0.155 0.000 2.444 99 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 99 K C 0.612 177.175 176.600 -0.061 0.000 1.024 99 K CA 0.080 56.311 56.287 -0.092 0.000 1.077 99 K CB -0.330 32.109 32.500 -0.103 0.000 0.833 99 K HN 0.134 nan 8.250 nan 0.000 0.517 100 Q N 0.070 119.837 119.800 -0.056 0.000 2.463 100 Q HA -0.162 4.177 4.340 -0.000 0.000 0.299 100 Q C 0.921 176.910 176.000 -0.020 0.000 1.353 100 Q CA 1.240 57.029 55.803 -0.024 0.000 0.828 100 Q CB -2.698 26.030 28.738 -0.016 0.000 1.157 100 Q HN 0.564 nan 8.270 nan 0.000 0.436 101 T N -3.602 110.938 114.554 -0.024 0.000 2.833 101 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 101 T C 0.951 175.632 174.700 -0.033 0.000 1.054 101 T CA 1.235 63.309 62.100 -0.043 0.000 1.135 101 T CB -0.014 68.803 68.868 -0.084 0.000 0.869 101 T HN 0.518 nan 8.240 nan 0.000 0.466 102 Q N 0.177 119.994 119.800 0.028 0.000 2.481 102 Q HA -0.168 4.172 4.340 -0.000 0.000 0.272 102 Q C -0.296 175.682 176.000 -0.037 0.000 1.157 102 Q CA 0.811 56.642 55.803 0.048 0.000 0.935 102 Q CB -1.437 27.307 28.738 0.010 0.000 1.338 102 Q HN 0.727 nan 8.270 nan 0.000 0.494 103 K N 0.469 120.731 120.400 -0.230 0.000 2.565 103 K HA 0.316 4.636 4.320 -0.000 0.000 0.249 103 K C -1.323 174.779 176.600 -0.831 0.000 0.958 103 K CA -0.763 55.311 56.287 -0.355 0.000 0.806 103 K CB 1.084 33.446 32.500 -0.232 0.000 1.194 103 K HN 0.163 nan 8.250 nan 0.000 0.434 104 H N 1.982 120.623 119.070 -0.715 0.000 2.722 104 H HA 0.499 5.055 4.556 0.001 0.000 0.328 104 H C -0.025 175.080 175.328 -0.372 0.000 1.067 104 H CA 1.236 56.919 56.048 -0.607 0.000 1.447 104 H CB 1.203 30.797 29.762 -0.281 0.000 1.469 104 H HN 0.820 nan 8.280 nan 0.000 0.544 105 G N 2.940 111.208 108.800 -0.887 0.000 2.871 105 G HA2 0.190 4.150 3.960 -0.000 0.000 0.282 105 G HA3 0.190 4.150 3.960 -0.000 0.000 0.282 105 G C -1.503 172.986 174.900 -0.685 0.000 1.212 105 G CA -0.791 43.916 45.100 -0.655 0.000 0.812 105 G HN 0.514 nan 8.290 nan 0.000 0.547 106 Y N 0.479 120.441 120.300 -0.562 0.000 2.300 106 Y HA 0.339 4.890 4.550 0.002 0.000 0.328 106 Y C -1.221 174.072 175.900 -1.012 0.000 1.270 106 Y CA -1.358 56.101 58.100 -1.068 0.000 1.352 106 Y CB 1.576 39.222 38.460 -1.357 0.000 1.286 106 Y HN 0.210 nan 8.280 nan 0.000 0.536 107 P HA -0.137 nan 4.420 nan 0.000 0.222 107 P C -0.036 177.121 177.300 -0.239 0.000 1.147 107 P CA 1.433 64.240 63.100 -0.489 0.000 0.790 107 P CB -0.043 31.466 31.700 -0.319 0.000 0.780 108 W N -2.427 118.861 121.300 -0.019 0.000 3.102 108 W HA 0.507 5.172 4.660 0.008 0.000 0.401 108 W C -0.494 176.009 176.519 -0.026 0.000 1.070 108 W CA -0.405 56.923 57.345 -0.028 0.000 1.921 108 W CB -0.933 28.489 29.460 -0.062 0.000 1.118 108 W HN -0.324 nan 8.180 nan 0.000 0.647 109 S N 1.824 117.479 115.700 -0.075 0.000 2.449 109 S HA 0.089 4.559 4.470 -0.000 0.000 0.310 109 S C 0.549 175.122 174.600 -0.045 0.000 1.096 109 S CA -0.533 57.657 58.200 -0.018 0.000 1.095 109 S CB 1.453 64.640 63.200 -0.021 0.000 1.007 109 S HN 0.082 nan 8.310 nan 0.000 0.474 110 D N 1.784 122.175 120.400 -0.016 0.000 2.371 110 D HA -0.077 4.563 4.640 -0.000 0.000 0.221 110 D C 0.952 177.215 176.300 -0.061 0.000 0.986 110 D CA 0.729 54.708 54.000 -0.035 0.000 0.899 110 D CB 0.067 40.859 40.800 -0.014 0.000 0.902 110 D HN 0.653 nan 8.370 nan 0.000 0.530 111 D N -0.115 120.245 120.400 -0.066 0.000 2.325 111 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 111 D C 0.295 176.510 176.300 -0.141 0.000 1.096 111 D CA -0.279 53.670 54.000 -0.084 0.000 0.844 111 D CB 0.044 40.807 40.800 -0.061 0.000 0.925 111 D HN -0.035 nan 8.370 nan 0.000 0.513 112 A N -0.155 122.563 122.820 -0.171 0.000 2.350 112 A HA 0.519 4.839 4.320 -0.000 0.000 0.318 112 A C -0.638 176.820 177.584 -0.210 0.000 1.132 112 A CA -0.844 51.030 52.037 -0.271 0.000 0.811 112 A CB 0.320 19.137 19.000 -0.305 0.000 1.313 112 A HN 0.317 nan 8.150 nan 0.000 0.454 113 H N 0.527 119.500 119.070 -0.160 0.000 3.115 113 H HA -0.039 4.517 4.556 -0.000 0.000 0.324 113 H C 1.025 176.216 175.328 -0.229 0.000 1.007 113 H CA 0.419 56.365 56.048 -0.170 0.000 1.385 113 H CB 0.257 29.986 29.762 -0.056 0.000 1.351 113 H HN 0.698 nan 8.280 nan 0.000 0.592 114 M N 3.110 122.552 119.600 -0.263 0.000 2.279 114 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 114 M C 2.100 178.279 176.300 -0.201 0.000 1.062 114 M CA 1.671 56.724 55.300 -0.412 0.000 1.099 114 M CB -0.157 31.864 32.600 -0.963 0.000 1.394 114 M HN 0.746 nan 8.290 nan 0.000 0.426 115 G N -0.919 107.850 108.800 -0.051 0.000 2.985 115 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.209 115 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.209 115 G C -0.304 174.644 174.900 0.079 0.000 1.165 115 G CA -0.219 44.997 45.100 0.193 0.000 0.776 115 G HN 0.334 nan 8.290 nan 0.000 0.541 116 D N 1.142 121.575 120.400 0.054 0.000 2.338 116 D HA 0.317 4.957 4.640 -0.000 0.000 0.255 116 D C 0.493 176.801 176.300 0.012 0.000 1.237 116 D CA 0.296 54.344 54.000 0.079 0.000 0.883 116 D CB 1.373 42.141 40.800 -0.053 0.000 1.087 116 D HN 0.121 nan 8.370 nan 0.000 0.485 117 L N 3.227 124.469 121.223 0.031 0.000 2.332 117 L HA 0.494 4.833 4.340 -0.000 0.000 0.269 117 L C -2.168 174.784 176.870 0.138 0.000 1.016 117 L CA -2.323 52.477 54.840 -0.066 0.000 0.809 117 L CB 1.017 42.816 42.059 -0.433 0.000 1.280 117 L HN 0.025 nan 8.230 nan 0.000 0.447 118 P HA 0.053 nan 4.420 nan 0.000 0.267 118 P C -0.722 176.780 177.300 0.337 0.000 1.200 118 P CA -0.198 63.074 63.100 0.287 0.000 0.772 118 P CB 0.523 32.394 31.700 0.285 0.000 0.855 119 A N 2.902 125.906 122.820 0.307 0.000 2.425 119 A HA 0.280 4.600 4.320 -0.000 0.000 0.242 119 A C -0.235 177.436 177.584 0.145 0.000 1.077 119 A CA -0.152 52.008 52.037 0.204 0.000 0.781 119 A CB -0.444 18.634 19.000 0.129 0.000 1.020 119 A HN 0.625 nan 8.150 nan 0.000 0.494 120 L N 2.014 123.253 121.223 0.028 0.000 2.275 120 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 120 L C -0.797 176.107 176.870 0.058 0.000 1.046 120 L CA -0.401 54.366 54.840 -0.122 0.000 0.805 120 L CB 0.734 42.471 42.059 -0.538 0.000 1.193 120 L HN 0.617 nan 8.230 nan 0.000 0.426 121 F N 6.073 125.984 119.950 -0.066 0.000 2.410 121 F HA 0.561 5.088 4.527 0.001 0.000 0.349 121 F C -0.765 175.016 175.800 -0.031 0.000 1.117 121 F CA -0.595 57.379 58.000 -0.044 0.000 1.104 121 F CB 1.138 40.120 39.000 -0.029 0.000 1.122 121 F HN 0.158 nan 8.300 nan 0.000 0.483 122 V N 8.059 127.549 119.914 -0.706 0.000 2.370 122 V HA 0.289 4.409 4.120 -0.000 0.000 0.283 122 V C 0.478 175.991 176.094 -0.969 0.000 1.023 122 V CA -0.782 61.136 62.300 -0.636 0.000 0.857 122 V CB 1.280 32.956 31.823 -0.246 0.000 0.985 122 V HN 0.816 nan 8.190 nan 0.000 0.443 123 M N 2.536 121.719 119.600 -0.694 0.000 2.103 123 M HA 0.272 4.752 4.480 -0.000 0.000 0.291 123 M C 1.404 177.679 176.300 -0.041 0.000 1.216 123 M CA -0.062 55.038 55.300 -0.334 0.000 1.132 123 M CB 0.328 32.865 32.600 -0.105 0.000 1.396 123 M HN 0.680 nan 8.290 nan 0.000 0.479 124 H N 0.312 119.346 119.070 -0.060 0.000 2.422 124 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 124 H C 1.276 176.561 175.328 -0.072 0.000 1.098 124 H CA 1.864 57.782 56.048 -0.217 0.000 1.315 124 H CB -0.053 29.544 29.762 -0.275 0.000 1.382 124 H HN 0.674 nan 8.280 nan 0.000 0.523 125 D N -0.652 119.794 120.400 0.077 0.000 2.363 125 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 125 D C 1.618 177.938 176.300 0.033 0.000 1.020 125 D CA 0.774 54.802 54.000 0.047 0.000 0.892 125 D CB -0.372 40.451 40.800 0.039 0.000 0.900 125 D HN 0.474 nan 8.370 nan 0.000 0.531 126 G N -0.016 108.796 108.800 0.019 0.000 2.176 126 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 126 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 126 G C 0.317 175.200 174.900 -0.029 0.000 0.979 126 G CA 0.435 45.534 45.100 -0.002 0.000 0.641 126 G HN 0.852 nan 8.290 nan 0.000 0.530 127 S N -0.456 115.227 115.700 -0.029 0.000 2.585 127 S HA 0.832 5.302 4.470 -0.000 0.000 0.277 127 S C 0.041 174.586 174.600 -0.092 0.000 1.241 127 S CA 0.371 58.557 58.200 -0.023 0.000 1.041 127 S CB 2.328 65.535 63.200 0.012 0.000 0.987 127 S HN 1.903 nan 8.310 nan 0.000 0.512 128 A N 1.896 124.670 122.820 -0.076 0.000 2.332 128 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 128 A C 0.477 178.046 177.584 -0.026 0.000 1.153 128 A CA -0.424 51.555 52.037 -0.096 0.000 0.764 128 A CB 0.839 19.748 19.000 -0.152 0.000 1.174 128 A HN 1.289 nan 8.150 nan 0.000 0.467 129 T N -1.857 112.708 114.554 0.018 0.000 3.328 129 T HA 0.202 4.552 4.350 -0.000 0.000 0.305 129 T C 0.158 174.907 174.700 0.080 0.000 0.939 129 T CA 0.151 62.281 62.100 0.049 0.000 0.950 129 T CB -0.162 68.737 68.868 0.053 0.000 1.182 129 T HN 0.401 nan 8.240 nan 0.000 0.545 130 T N 5.891 120.505 114.554 0.101 0.000 2.728 130 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 130 T C -2.523 172.252 174.700 0.125 0.000 0.940 130 T CA -1.004 61.174 62.100 0.131 0.000 1.013 130 T CB 1.211 70.195 68.868 0.193 0.000 0.912 130 T HN 0.248 nan 8.240 nan 0.000 0.484 131 P HA 0.416 nan 4.420 nan 0.000 0.277 131 P C -0.788 176.630 177.300 0.196 0.000 1.240 131 P CA -0.489 62.712 63.100 0.168 0.000 0.798 131 P CB 0.969 32.755 31.700 0.143 0.000 0.979 132 V N -0.126 119.953 119.914 0.274 0.000 3.007 132 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 132 V C -0.891 175.410 176.094 0.345 0.000 1.120 132 V CA -1.246 61.227 62.300 0.289 0.000 0.980 132 V CB 1.832 33.840 31.823 0.309 0.000 1.033 132 V HN 0.406 nan 8.190 nan 0.000 0.429 133 L N 3.377 124.776 121.223 0.292 0.000 2.307 133 L HA 0.935 5.275 4.340 -0.000 0.000 0.284 133 L C 0.287 177.337 176.870 0.300 0.000 1.023 133 L CA -0.230 54.789 54.840 0.298 0.000 0.810 133 L CB 1.430 43.625 42.059 0.227 0.000 1.231 133 L HN 1.138 nan 8.230 nan 0.000 0.423 134 A N 7.036 130.058 122.820 0.337 0.000 2.511 134 A HA 0.576 4.896 4.320 -0.000 0.000 0.340 134 A C -1.954 175.773 177.584 0.239 0.000 1.396 134 A CA -1.152 51.044 52.037 0.265 0.000 0.887 134 A CB -0.023 19.161 19.000 0.306 0.000 1.145 134 A HN 0.709 nan 8.150 nan 0.000 0.497 135 P HA -0.128 nan 4.420 nan 0.000 0.223 135 P C 1.004 178.398 177.300 0.157 0.000 1.151 135 P CA 0.790 64.010 63.100 0.199 0.000 0.787 135 P CB 0.260 32.087 31.700 0.211 0.000 0.788 136 R N -0.646 119.934 120.500 0.134 0.000 2.236 136 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 136 R C 0.890 177.253 176.300 0.105 0.000 1.036 136 R CA 0.276 56.431 56.100 0.091 0.000 1.001 136 R CB -0.247 30.078 30.300 0.043 0.000 0.896 136 R HN 0.272 nan 8.270 nan 0.000 0.464 137 L N 1.313 122.628 121.223 0.154 0.000 2.275 137 L HA 0.254 4.594 4.340 -0.000 0.000 0.288 137 L C 0.801 177.760 176.870 0.148 0.000 1.046 137 L CA -0.442 54.508 54.840 0.184 0.000 0.805 137 L CB 1.357 43.578 42.059 0.271 0.000 1.193 137 L HN -0.165 nan 8.230 nan 0.000 0.426 138 K N 1.714 122.186 120.400 0.119 0.000 2.387 138 K HA 0.290 4.610 4.320 -0.000 0.000 0.197 138 K C 0.051 176.686 176.600 0.057 0.000 1.127 138 K CA 0.569 56.903 56.287 0.079 0.000 0.950 138 K CB 0.787 33.324 32.500 0.062 0.000 1.017 138 K HN 0.463 nan 8.250 nan 0.000 0.519 139 K N 0.809 121.249 120.400 0.067 0.000 2.422 139 K HA 0.377 4.697 4.320 -0.000 0.000 0.251 139 K C 0.916 177.540 176.600 0.041 0.000 0.933 139 K CA -0.350 55.962 56.287 0.042 0.000 0.798 139 K CB 2.358 34.881 32.500 0.039 0.000 1.238 139 K HN -0.227 nan 8.250 nan 0.000 0.428 140 L N 1.400 122.628 121.223 0.009 0.000 2.081 140 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 140 L C 2.292 179.164 176.870 0.004 0.000 1.080 140 L CA 1.728 56.562 54.840 -0.011 0.000 0.754 140 L CB -0.534 41.507 42.059 -0.031 0.000 0.893 140 L HN 0.861 nan 8.230 nan 0.000 0.433 141 A N -0.129 122.701 122.820 0.016 0.000 2.024 141 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 141 A C 2.162 179.772 177.584 0.044 0.000 1.164 141 A CA 1.718 53.766 52.037 0.019 0.000 0.643 141 A CB -0.419 18.595 19.000 0.024 0.000 0.806 141 A HN 0.516 nan 8.150 nan 0.000 0.451 142 E N -0.432 119.821 120.200 0.088 0.000 2.153 142 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 142 E C 1.786 178.442 176.600 0.094 0.000 0.988 142 E CA 1.602 58.104 56.400 0.169 0.000 0.811 142 E CB -0.230 29.628 29.700 0.264 0.000 0.746 142 E HN 0.699 nan 8.360 nan 0.000 0.466 143 V N -1.516 118.408 119.914 0.017 0.000 3.660 143 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 143 V C 0.622 176.676 176.094 -0.066 0.000 1.317 143 V CA -0.162 62.085 62.300 -0.089 0.000 1.097 143 V CB -0.197 31.628 31.823 0.004 0.000 0.863 143 V HN -0.069 nan 8.190 nan 0.000 0.438 144 K N 1.634 121.988 120.400 -0.077 0.000 2.382 144 K HA 0.462 4.782 4.320 -0.000 0.000 0.275 144 K C 1.150 177.569 176.600 -0.302 0.000 1.009 144 K CA 0.814 57.022 56.287 -0.130 0.000 0.970 144 K CB 0.579 33.027 32.500 -0.088 0.000 0.934 144 K HN 0.638 nan 8.250 nan 0.000 0.479 145 G N 1.961 110.567 108.800 -0.324 0.000 2.132 145 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.228 145 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.228 145 G C -0.249 174.193 174.900 -0.763 0.000 1.000 145 G CA -0.233 44.576 45.100 -0.485 0.000 0.693 145 G HN 0.695 nan 8.290 nan 0.000 0.515 146 H N -0.561 118.383 119.070 -0.210 0.000 2.960 146 H HA 0.788 5.344 4.556 -0.000 0.000 0.303 146 H C 0.178 175.430 175.328 -0.126 0.000 1.412 146 H CA 0.088 55.996 56.048 -0.232 0.000 1.227 146 H CB 1.523 30.997 29.762 -0.480 0.000 1.912 146 H HN 0.538 nan 8.280 nan 0.000 0.583 147 S N 0.602 116.346 115.700 0.073 0.000 2.566 147 S HA 0.531 5.001 4.470 -0.000 0.000 0.298 147 S C -0.880 173.745 174.600 0.043 0.000 1.083 147 S CA -0.866 57.356 58.200 0.037 0.000 0.978 147 S CB 2.167 65.378 63.200 0.019 0.000 1.073 147 S HN 0.334 nan 8.310 nan 0.000 0.491 148 L N 2.155 123.391 121.223 0.022 0.000 2.298 148 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 148 L C -0.886 175.986 176.870 0.003 0.000 1.013 148 L CA -0.665 54.183 54.840 0.014 0.000 0.824 148 L CB 1.299 43.404 42.059 0.077 0.000 1.221 148 L HN 0.927 nan 8.230 nan 0.000 0.418 149 M N 5.692 125.282 119.600 -0.017 0.000 2.364 149 M HA 0.613 5.093 4.480 -0.000 0.000 0.334 149 M C -1.350 174.956 176.300 0.010 0.000 1.107 149 M CA -0.124 55.109 55.300 -0.112 0.000 0.988 149 M CB 1.480 33.869 32.600 -0.352 0.000 1.673 149 M HN 0.466 nan 8.290 nan 0.000 0.441 150 I N 4.638 125.159 120.570 -0.083 0.000 2.389 150 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 150 I C -0.273 175.739 176.117 -0.177 0.000 0.999 150 I CA -0.711 60.561 61.300 -0.047 0.000 1.129 150 I CB 1.189 39.115 38.000 -0.123 0.000 1.288 150 I HN 0.588 nan 8.210 nan 0.000 0.444 151 H N 3.602 122.680 119.070 0.013 0.000 2.508 151 H HA 0.361 4.917 4.556 -0.001 0.000 0.344 151 H C 0.769 176.186 175.328 0.148 0.000 1.192 151 H CA -0.366 55.720 56.048 0.064 0.000 1.290 151 H CB 1.901 31.727 29.762 0.107 0.000 1.571 151 H HN 0.740 nan 8.280 nan 0.000 0.555 152 A N 2.278 125.244 122.820 0.243 0.000 1.898 152 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 152 A C 1.514 179.226 177.584 0.213 0.000 1.181 152 A CA 1.329 53.507 52.037 0.234 0.000 0.620 152 A CB -0.765 18.309 19.000 0.125 0.000 0.819 152 A HN 0.698 nan 8.150 nan 0.000 0.442 153 G N -1.785 107.102 108.800 0.146 0.000 2.563 153 G HA2 0.461 4.421 3.960 -0.000 0.000 0.283 153 G HA3 0.461 4.421 3.960 -0.000 0.000 0.283 153 G C 0.583 175.482 174.900 -0.001 0.000 1.309 153 G CA -0.044 45.077 45.100 0.034 0.000 1.022 153 G HN 0.611 nan 8.290 nan 0.000 0.501 154 G N -1.714 107.052 108.800 -0.057 0.000 2.582 154 G HA2 0.445 4.405 3.960 -0.000 0.000 0.232 154 G HA3 0.445 4.405 3.960 -0.000 0.000 0.232 154 G C -1.063 173.806 174.900 -0.052 0.000 1.458 154 G CA -0.033 45.026 45.100 -0.067 0.000 1.062 154 G HN 0.565 nan 8.290 nan 0.000 0.566 155 D N -0.732 119.615 120.400 -0.089 0.000 2.452 155 D HA 0.084 4.724 4.640 -0.000 0.000 0.226 155 D C 0.018 176.146 176.300 -0.287 0.000 1.366 155 D CA -0.617 53.284 54.000 -0.165 0.000 0.986 155 D CB 0.655 41.338 40.800 -0.194 0.000 1.420 155 D HN 0.270 nan 8.370 nan 0.000 0.583 156 N N 2.804 121.394 118.700 -0.183 0.000 2.313 156 N HA -0.058 4.681 4.740 -0.000 0.000 0.207 156 N C -0.076 175.333 175.510 -0.170 0.000 1.141 156 N CA 0.044 53.021 53.050 -0.121 0.000 0.830 156 N CB -0.380 38.087 38.487 -0.033 0.000 1.008 156 N HN 0.458 nan 8.380 nan 0.000 0.481 157 H N -1.444 117.547 119.070 -0.132 0.000 2.741 157 H HA -0.163 4.394 4.556 0.001 0.000 0.305 157 H C -0.676 174.340 175.328 -0.521 0.000 1.169 157 H CA 1.119 56.874 56.048 -0.488 0.000 1.144 157 H CB -1.905 27.269 29.762 -0.980 0.000 1.397 157 H HN 0.496 nan 8.280 nan 0.000 0.409 158 S N -1.023 114.625 115.700 -0.087 0.000 2.607 158 S HA 0.282 4.751 4.470 -0.000 0.000 0.273 158 S C 0.378 175.005 174.600 0.046 0.000 1.148 158 S CA -0.691 57.478 58.200 -0.052 0.000 0.833 158 S CB 1.686 64.871 63.200 -0.025 0.000 1.130 158 S HN 0.146 nan 8.310 nan 0.000 0.470 159 D N 0.988 121.398 120.400 0.017 0.000 2.340 159 D HA 0.076 4.716 4.640 -0.000 0.000 0.220 159 D C -0.068 176.248 176.300 0.026 0.000 1.039 159 D CA 0.486 54.483 54.000 -0.005 0.000 0.866 159 D CB -0.021 40.766 40.800 -0.022 0.000 0.913 159 D HN 0.500 nan 8.370 nan 0.000 0.523 160 H N 1.187 120.232 119.070 -0.041 0.000 2.466 160 H HA 0.164 4.719 4.556 -0.001 0.000 0.338 160 H C -1.837 173.476 175.328 -0.025 0.000 1.091 160 H CA -1.670 54.360 56.048 -0.030 0.000 1.207 160 H CB 2.816 32.565 29.762 -0.022 0.000 1.466 160 H HN -0.198 nan 8.280 nan 0.000 0.493 161 P HA 0.122 nan 4.420 nan 0.000 0.235 161 P C -0.100 177.034 177.300 -0.277 0.000 1.177 161 P CA 0.143 62.819 63.100 -0.707 0.000 0.785 161 P CB 0.715 32.081 31.700 -0.556 0.000 0.885 162 A N 1.084 123.797 122.820 -0.179 0.000 2.324 162 A HA 0.641 4.961 4.320 -0.000 0.000 0.330 162 A C -2.665 174.854 177.584 -0.109 0.000 1.165 162 A CA -2.160 49.805 52.037 -0.120 0.000 0.813 162 A CB 0.087 19.024 19.000 -0.105 0.000 1.197 162 A HN -0.086 nan 8.150 nan 0.000 0.484 163 P HA 0.184 nan 4.420 nan 0.000 0.265 163 P C -0.007 177.167 177.300 -0.209 0.000 1.187 163 P CA 0.408 63.432 63.100 -0.127 0.000 0.766 163 P CB 0.139 31.772 31.700 -0.111 0.000 0.820 164 L N 1.293 122.334 121.223 -0.303 0.000 3.634 164 L HA -0.296 4.044 4.340 -0.000 0.000 0.423 164 L C 1.238 177.698 176.870 -0.683 0.000 1.253 164 L CA 0.671 55.110 54.840 -0.668 0.000 0.885 164 L CB -2.609 39.075 42.059 -0.625 0.000 1.789 164 L HN 0.879 nan 8.230 nan 0.000 0.904 165 G N -1.429 107.183 108.800 -0.313 0.000 2.175 165 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.265 165 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.265 165 G C 1.155 175.978 174.900 -0.127 0.000 0.979 165 G CA 0.672 45.694 45.100 -0.130 0.000 0.663 165 G HN 1.977 nan 8.290 nan 0.000 0.533 166 G N -1.382 107.332 108.800 -0.143 0.000 2.143 166 G HA2 0.081 4.041 3.960 -0.000 0.000 0.248 166 G HA3 0.081 4.041 3.960 -0.000 0.000 0.248 166 G C 1.855 176.707 174.900 -0.081 0.000 0.991 166 G CA 1.143 46.183 45.100 -0.100 0.000 0.689 166 G HN 1.929 nan 8.290 nan 0.000 0.522 167 G N -0.148 108.576 108.800 -0.128 0.000 2.422 167 G HA2 0.409 4.369 3.960 -0.000 0.000 0.218 167 G HA3 0.409 4.369 3.960 -0.000 0.000 0.218 167 G C 1.929 176.854 174.900 0.042 0.000 1.140 167 G CA 1.727 46.765 45.100 -0.103 0.000 0.775 167 G HN 2.168 nan 8.290 nan 0.000 0.545 168 G N 0.277 109.092 108.800 0.025 0.000 2.566 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.280 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.280 168 G C -2.097 172.948 174.900 0.242 0.000 1.225 168 G CA -0.039 45.121 45.100 0.100 0.000 0.966 168 G HN 0.536 nan 8.290 nan 0.000 0.560 169 P HA 0.287 nan 4.420 nan 0.000 0.267 169 P C -0.006 177.366 177.300 0.120 0.000 1.201 169 P CA 0.281 63.458 63.100 0.128 0.000 0.775 169 P CB 0.222 31.962 31.700 0.066 0.000 0.854 170 R N 2.479 122.967 120.500 -0.020 0.000 2.210 170 R HA 0.248 4.587 4.340 -0.000 0.000 0.338 170 R C 1.044 177.249 176.300 -0.159 0.000 1.062 170 R CA -0.333 55.632 56.100 -0.224 0.000 0.902 170 R CB 0.463 30.621 30.300 -0.237 0.000 1.050 170 R HN 0.529 nan 8.270 nan 0.000 0.461 171 M N 1.633 121.127 119.600 -0.177 0.000 2.556 171 M HA 0.245 4.725 4.480 -0.000 0.000 0.264 171 M C -0.253 175.957 176.300 -0.150 0.000 1.163 171 M CA 1.180 56.402 55.300 -0.130 0.000 1.186 171 M CB 0.572 33.101 32.600 -0.118 0.000 1.321 171 M HN 0.582 nan 8.290 nan 0.000 0.485 172 A N -0.627 122.087 122.820 -0.177 0.000 2.587 172 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 172 A C -1.459 176.042 177.584 -0.138 0.000 1.087 172 A CA -0.585 51.363 52.037 -0.150 0.000 0.692 172 A CB 1.296 20.200 19.000 -0.160 0.000 1.291 172 A HN 0.478 nan 8.150 nan 0.000 0.407 173 c N 0.072 118.612 118.600 -0.101 0.000 3.171 173 c HA 0.891 5.461 4.570 -0.000 0.000 0.336 173 c C -0.028 174.035 174.090 -0.044 0.000 1.198 173 c CA 0.594 56.873 56.329 -0.084 0.000 1.319 173 c CB 1.053 43.492 42.510 -0.119 0.000 1.682 173 c HN 1.938 nan 8.230 nan 0.000 0.497 174 G N 2.571 111.362 108.800 -0.016 0.000 2.659 174 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 174 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 174 G C -1.532 173.368 174.900 -0.001 0.000 1.369 174 G CA -0.346 44.753 45.100 -0.003 0.000 0.937 174 G HN 0.922 nan 8.290 nan 0.000 0.485 175 V N 1.893 121.802 119.914 -0.009 0.000 2.498 175 V HA 0.304 4.423 4.120 -0.000 0.000 0.279 175 V C 0.261 176.347 176.094 -0.012 0.000 1.048 175 V CA -0.333 61.958 62.300 -0.015 0.000 0.967 175 V CB 1.186 32.994 31.823 -0.026 0.000 0.988 175 V HN 0.532 nan 8.190 nan 0.000 0.473 176 I N 6.080 126.639 120.570 -0.018 0.000 2.301 176 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 176 I C 0.369 176.452 176.117 -0.057 0.000 1.046 176 I CA -0.048 61.238 61.300 -0.023 0.000 1.282 176 I CB 0.325 38.319 38.000 -0.010 0.000 1.409 176 I HN 0.602 nan 8.210 nan 0.000 0.484 177 K N 0.000 120.372 120.400 -0.046 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 177 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543