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 2hii_1_B DATA FIRST_RESID 3 DATA SEQUENCE KAKVIDAVSF SYILRTVGDF LSEANFIVTK EGIRVSGIDP SRVVFLDIFL DATA SEQUENCE PSSYFEGFEV SQEKEIIGFK LEDVNDILKR VLKDDTLILS SNESKLTLTF DATA SEQUENCE DGEFTRSFEL PLIQVESTQP PSVNLEFPFK AQLLTITFAD IIDELSDLGE DATA SEQUENCE VLNIHSKENK LYFEVIGDLS TAKVELSTDN GTLLEASGAD VSSSYGXEYV DATA SEQUENCE ANTTKXRRAS DSXELYFGSQ IPLKLRFKLP QEGYGDFYIA PR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.412 176.600 -0.314 0.000 0.988 3 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 3 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 4 A N 3.639 126.302 122.820 -0.262 0.000 2.435 4 A HA 0.659 4.979 4.320 -0.001 0.000 0.304 4 A C -1.532 176.004 177.584 -0.080 0.000 1.064 4 A CA -0.774 51.140 52.037 -0.205 0.000 0.727 4 A CB 1.810 20.549 19.000 -0.434 0.000 1.284 4 A HN 0.565 nan 8.150 nan 0.000 0.415 5 K N 1.963 122.391 120.400 0.047 0.000 2.483 5 K HA 0.577 4.896 4.320 -0.001 0.000 0.256 5 K C -1.553 175.094 176.600 0.078 0.000 0.961 5 K CA -0.380 55.923 56.287 0.028 0.000 0.873 5 K CB 1.389 33.888 32.500 -0.002 0.000 1.107 5 K HN 0.466 nan 8.250 nan 0.000 0.432 6 V N 7.000 126.899 119.914 -0.025 0.000 2.364 6 V HA 0.138 4.258 4.120 -0.001 0.000 0.272 6 V C 1.321 177.333 176.094 -0.137 0.000 1.036 6 V CA -0.529 61.667 62.300 -0.172 0.000 0.880 6 V CB 0.720 32.332 31.823 -0.353 0.000 0.991 6 V HN 0.863 nan 8.190 nan 0.000 0.460 7 I N 1.160 121.636 120.570 -0.156 0.000 2.286 7 I HA 0.067 4.237 4.170 -0.001 0.000 0.245 7 I C 1.194 177.278 176.117 -0.056 0.000 1.104 7 I CA 1.333 62.580 61.300 -0.089 0.000 1.397 7 I CB 0.036 37.984 38.000 -0.086 0.000 1.072 7 I HN 0.537 nan 8.210 nan 0.000 0.417 8 D N 1.535 121.883 120.400 -0.086 0.000 2.608 8 D HA 0.291 4.931 4.640 -0.001 0.000 0.224 8 D C 1.416 177.768 176.300 0.087 0.000 1.123 8 D CA 0.517 54.513 54.000 -0.006 0.000 1.030 8 D CB 0.937 41.724 40.800 -0.020 0.000 1.093 8 D HN 0.474 nan 8.370 nan 0.000 0.497 9 A N 2.204 125.091 122.820 0.111 0.000 1.933 9 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 9 A C 2.275 180.026 177.584 0.278 0.000 1.175 9 A CA 0.938 53.103 52.037 0.213 0.000 0.628 9 A CB -0.236 18.911 19.000 0.245 0.000 0.814 9 A HN 0.417 nan 8.150 nan 0.000 0.444 10 V N 0.736 120.768 119.914 0.198 0.000 2.237 10 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 10 V C 3.079 179.355 176.094 0.303 0.000 1.046 10 V CA 2.504 64.930 62.300 0.211 0.000 1.007 10 V CB -1.053 30.870 31.823 0.168 0.000 0.638 10 V HN 0.831 nan 8.190 nan 0.000 0.445 11 S N 0.268 116.120 115.700 0.254 0.000 2.359 11 S HA -0.308 4.162 4.470 -0.001 0.000 0.224 11 S C 2.021 176.798 174.600 0.295 0.000 1.035 11 S CA 1.975 60.324 58.200 0.248 0.000 1.018 11 S CB -0.953 62.340 63.200 0.156 0.000 0.876 11 S HN 0.492 nan 8.310 nan 0.000 0.448 12 F N 2.768 122.819 119.950 0.168 0.000 2.063 12 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 12 F C 2.831 178.718 175.800 0.145 0.000 1.109 12 F CA 1.893 59.994 58.000 0.169 0.000 1.212 12 F CB -1.210 37.888 39.000 0.162 0.000 0.973 12 F HN 0.364 nan 8.300 nan 0.000 0.480 13 S N -0.900 114.883 115.700 0.139 0.000 2.387 13 S HA -0.301 4.169 4.470 -0.001 0.000 0.230 13 S C 2.073 176.563 174.600 -0.183 0.000 1.035 13 S CA 1.800 59.967 58.200 -0.055 0.000 1.014 13 S CB -0.899 62.297 63.200 -0.007 0.000 0.836 13 S HN 0.560 nan 8.310 nan 0.000 0.466 14 Y N 1.426 121.693 120.300 -0.054 0.000 2.293 14 Y HA 0.027 4.577 4.550 -0.001 0.000 0.291 14 Y C 2.182 178.029 175.900 -0.089 0.000 1.137 14 Y CA 1.328 59.395 58.100 -0.056 0.000 1.202 14 Y CB -0.332 38.111 38.460 -0.028 0.000 0.990 14 Y HN 0.285 nan 8.280 nan 0.000 0.537 15 I N -0.951 119.612 120.570 -0.013 0.000 2.151 15 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 15 I C 1.782 177.851 176.117 -0.081 0.000 1.080 15 I CA 1.201 62.452 61.300 -0.082 0.000 1.339 15 I CB -0.436 37.448 38.000 -0.194 0.000 1.039 15 I HN 0.190 nan 8.210 nan 0.000 0.409 16 L N 0.089 121.196 121.223 -0.192 0.000 2.179 16 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 16 L C 2.500 179.360 176.870 -0.016 0.000 1.096 16 L CA 1.477 56.265 54.840 -0.088 0.000 0.779 16 L CB -0.907 41.063 42.059 -0.148 0.000 0.922 16 L HN 0.073 nan 8.230 nan 0.000 0.443 17 R N -1.114 119.344 120.500 -0.070 0.000 2.092 17 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 17 R C 2.125 178.425 176.300 0.001 0.000 1.119 17 R CA 1.671 57.730 56.100 -0.068 0.000 0.970 17 R CB -0.215 29.976 30.300 -0.182 0.000 0.864 17 R HN 0.336 nan 8.270 nan 0.000 0.440 18 T N -0.135 114.452 114.554 0.054 0.000 2.643 18 T HA -0.132 4.218 4.350 -0.001 0.000 0.264 18 T C 1.838 176.707 174.700 0.281 0.000 1.045 18 T CA 1.599 63.779 62.100 0.133 0.000 1.155 18 T CB -0.369 68.587 68.868 0.147 0.000 0.863 18 T HN -0.004 nan 8.240 nan 0.000 0.420 19 V N 1.734 121.821 119.914 0.289 0.000 2.380 19 V HA -0.173 3.946 4.120 -0.001 0.000 0.251 19 V C 2.867 179.109 176.094 0.247 0.000 1.063 19 V CA 1.961 64.458 62.300 0.329 0.000 1.055 19 V CB -1.474 30.457 31.823 0.181 0.000 0.657 19 V HN 0.657 nan 8.190 nan 0.000 0.455 20 G N -0.536 108.338 108.800 0.124 0.000 2.448 20 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 20 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 20 G C 1.177 176.070 174.900 -0.011 0.000 1.127 20 G CA 0.822 45.955 45.100 0.055 0.000 0.766 20 G HN 0.513 nan 8.290 nan 0.000 0.552 21 D N 0.084 120.422 120.400 -0.103 0.000 2.218 21 D HA -0.033 4.606 4.640 -0.001 0.000 0.204 21 D C 1.831 177.858 176.300 -0.455 0.000 0.976 21 D CA 0.708 54.493 54.000 -0.358 0.000 0.853 21 D CB -0.117 40.305 40.800 -0.631 0.000 0.939 21 D HN 0.470 nan 8.370 nan 0.000 0.481 22 F N -0.269 119.742 119.950 0.101 0.000 2.453 22 F HA 0.229 4.756 4.527 -0.001 0.000 0.284 22 F C 1.123 176.965 175.800 0.070 0.000 1.065 22 F CA -0.009 58.059 58.000 0.114 0.000 1.411 22 F CB 0.265 39.361 39.000 0.159 0.000 1.131 22 F HN -0.267 nan 8.300 nan 0.000 0.582 23 L N 0.096 121.448 121.223 0.214 0.000 2.334 23 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 23 L C 1.034 177.920 176.870 0.026 0.000 1.013 23 L CA -0.451 54.443 54.840 0.091 0.000 0.816 23 L CB 1.821 43.905 42.059 0.041 0.000 1.278 23 L HN -0.004 nan 8.230 nan 0.000 0.431 24 S N -0.448 115.250 115.700 -0.005 0.000 2.492 24 S HA 0.227 4.697 4.470 -0.001 0.000 0.218 24 S C 0.350 174.908 174.600 -0.071 0.000 1.016 24 S CA -0.211 57.976 58.200 -0.021 0.000 0.916 24 S CB 0.248 63.443 63.200 -0.008 0.000 0.791 24 S HN 0.705 nan 8.310 nan 0.000 0.513 25 E N -0.164 119.959 120.200 -0.128 0.000 2.383 25 E HA 0.784 5.133 4.350 -0.001 0.000 0.275 25 E C -1.277 175.102 176.600 -0.368 0.000 0.918 25 E CA -0.802 55.449 56.400 -0.249 0.000 0.764 25 E CB 2.431 32.032 29.700 -0.165 0.000 1.252 25 E HN 0.342 nan 8.360 nan 0.000 0.449 26 A N 1.932 124.340 122.820 -0.686 0.000 2.599 26 A HA 0.629 4.949 4.320 -0.001 0.000 0.290 26 A C -1.653 175.487 177.584 -0.740 0.000 1.101 26 A CA -0.869 50.766 52.037 -0.670 0.000 0.674 26 A CB 1.389 19.986 19.000 -0.672 0.000 1.277 26 A HN 0.629 nan 8.150 nan 0.000 0.419 27 N N -0.271 118.203 118.700 -0.376 0.000 2.372 27 N HA 0.599 5.339 4.740 -0.001 0.000 0.291 27 N C -1.326 174.172 175.510 -0.020 0.000 1.024 27 N CA -0.279 52.675 53.050 -0.161 0.000 0.873 27 N CB 1.322 39.793 38.487 -0.026 0.000 1.206 27 N HN 0.492 nan 8.380 nan 0.000 0.486 28 F N 2.190 122.326 119.950 0.309 0.000 2.472 28 F HA 0.229 4.756 4.527 -0.001 0.000 0.364 28 F C 0.867 176.765 175.800 0.164 0.000 1.090 28 F CA -0.891 57.265 58.000 0.259 0.000 1.188 28 F CB 0.317 39.474 39.000 0.261 0.000 1.105 28 F HN 0.356 nan 8.300 nan 0.000 0.536 29 I N 2.929 123.689 120.570 0.316 0.000 2.306 29 I HA 0.517 4.687 4.170 -0.001 0.000 0.288 29 I C -1.170 175.076 176.117 0.214 0.000 1.036 29 I CA -0.695 60.732 61.300 0.212 0.000 1.221 29 I CB 0.955 39.040 38.000 0.142 0.000 1.385 29 I HN 0.150 nan 8.210 nan 0.000 0.472 30 V N 5.791 125.817 119.914 0.187 0.000 2.364 30 V HA 0.478 4.597 4.120 -0.001 0.000 0.272 30 V C 0.497 176.687 176.094 0.161 0.000 1.036 30 V CA -0.067 62.344 62.300 0.184 0.000 0.880 30 V CB 0.903 32.793 31.823 0.111 0.000 0.991 30 V HN 0.914 nan 8.190 nan 0.000 0.460 31 T N 2.775 117.458 114.554 0.215 0.000 2.887 31 T HA 0.360 4.710 4.350 -0.001 0.000 0.292 31 T C 1.100 175.961 174.700 0.268 0.000 1.087 31 T CA -0.455 61.752 62.100 0.178 0.000 1.009 31 T CB 1.740 70.689 68.868 0.134 0.000 1.203 31 T HN 0.774 nan 8.240 nan 0.000 0.518 32 K N 0.967 121.488 120.400 0.203 0.000 2.218 32 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 32 K C 1.328 178.085 176.600 0.261 0.000 1.046 32 K CA 1.893 58.325 56.287 0.242 0.000 0.933 32 K CB -0.137 32.446 32.500 0.139 0.000 0.728 32 K HN 0.702 nan 8.250 nan 0.000 0.454 33 E N 0.973 121.290 120.200 0.194 0.000 2.478 33 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 33 E C 0.859 177.551 176.600 0.152 0.000 1.045 33 E CA 0.580 57.082 56.400 0.171 0.000 0.868 33 E CB 0.509 30.315 29.700 0.178 0.000 0.885 33 E HN 0.444 nan 8.360 nan 0.000 0.505 34 G N 0.785 109.634 108.800 0.081 0.000 2.320 34 G HA2 0.139 4.099 3.960 -0.001 0.000 0.274 34 G HA3 0.139 4.099 3.960 -0.001 0.000 0.274 34 G C -1.523 173.461 174.900 0.140 0.000 1.324 34 G CA -0.695 44.317 45.100 -0.146 0.000 0.957 34 G HN 0.074 nan 8.290 nan 0.000 0.481 35 I N 0.534 121.185 120.570 0.135 0.000 2.377 35 I HA 0.668 4.838 4.170 -0.001 0.000 0.293 35 I C 0.300 176.596 176.117 0.299 0.000 0.987 35 I CA -0.685 60.755 61.300 0.234 0.000 1.185 35 I CB 1.948 40.071 38.000 0.204 0.000 1.341 35 I HN 0.516 nan 8.210 nan 0.000 0.455 36 R N 4.601 125.277 120.500 0.293 0.000 2.599 36 R HA 0.770 5.110 4.340 -0.001 0.000 0.295 36 R C -1.817 174.618 176.300 0.225 0.000 0.963 36 R CA -0.481 55.763 56.100 0.240 0.000 0.883 36 R CB 1.908 32.303 30.300 0.159 0.000 1.171 36 R HN 0.410 nan 8.270 nan 0.000 0.450 37 V N 3.427 123.436 119.914 0.158 0.000 2.525 37 V HA 0.573 4.692 4.120 -0.001 0.000 0.299 37 V C -1.171 174.933 176.094 0.016 0.000 1.034 37 V CA -0.627 61.740 62.300 0.113 0.000 0.863 37 V CB 1.842 33.757 31.823 0.152 0.000 0.999 37 V HN 0.972 nan 8.190 nan 0.000 0.423 38 S N 2.458 118.169 115.700 0.019 0.000 2.540 38 S HA 1.006 5.476 4.470 -0.001 0.000 0.275 38 S C -0.314 174.325 174.600 0.065 0.000 1.123 38 S CA -0.334 57.879 58.200 0.021 0.000 0.907 38 S CB 2.316 65.589 63.200 0.121 0.000 1.081 38 S HN 1.435 nan 8.310 nan 0.000 0.476 39 G N 0.214 109.077 108.800 0.105 0.000 2.506 39 G HA2 0.582 4.541 3.960 -0.001 0.000 0.292 39 G HA3 0.582 4.541 3.960 -0.001 0.000 0.292 39 G C -2.180 172.867 174.900 0.244 0.000 1.425 39 G CA -0.700 44.486 45.100 0.143 0.000 0.788 39 G HN 0.965 nan 8.290 nan 0.000 0.490 40 I N 0.944 121.629 120.570 0.192 0.000 2.509 40 I HA 0.385 4.554 4.170 -0.001 0.000 0.293 40 I C -0.100 176.094 176.117 0.129 0.000 1.020 40 I CA -0.988 60.425 61.300 0.190 0.000 1.088 40 I CB 1.717 39.800 38.000 0.137 0.000 1.267 40 I HN 0.724 nan 8.210 nan 0.000 0.430 41 D N 7.523 128.007 120.400 0.141 0.000 2.368 41 D HA 0.072 4.712 4.640 -0.001 0.000 0.240 41 D C -2.060 174.301 176.300 0.102 0.000 1.169 41 D CA -1.043 53.052 54.000 0.158 0.000 0.906 41 D CB 1.212 42.147 40.800 0.225 0.000 1.187 41 D HN 0.275 nan 8.370 nan 0.000 0.435 42 P HA -0.165 nan 4.420 nan 0.000 0.216 42 P C 1.460 178.801 177.300 0.068 0.000 1.153 42 P CA 2.025 65.169 63.100 0.073 0.000 0.858 42 P CB -0.086 31.659 31.700 0.075 0.000 0.789 43 S N -1.563 114.187 115.700 0.084 0.000 2.607 43 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 43 S C 0.920 175.546 174.600 0.043 0.000 0.969 43 S CA -0.018 58.230 58.200 0.079 0.000 0.927 43 S CB -0.822 62.461 63.200 0.137 0.000 0.772 43 S HN -0.035 nan 8.310 nan 0.000 0.533 44 R N -0.577 119.941 120.500 0.031 0.000 3.641 44 R HA -0.118 4.222 4.340 -0.001 0.000 0.286 44 R C 0.299 176.605 176.300 0.009 0.000 1.153 44 R CA 0.808 56.921 56.100 0.021 0.000 0.775 44 R CB -2.492 27.817 30.300 0.016 0.000 1.215 44 R HN 0.502 nan 8.270 nan 0.000 0.474 45 V N -0.665 119.222 119.914 -0.046 0.000 2.922 45 V HA 0.051 4.170 4.120 -0.001 0.000 0.242 45 V C 0.897 176.955 176.094 -0.060 0.000 1.094 45 V CA 1.063 63.316 62.300 -0.078 0.000 1.106 45 V CB 0.905 32.596 31.823 -0.219 0.000 0.799 45 V HN 0.069 nan 8.190 nan 0.000 0.474 46 V N 1.304 121.158 119.914 -0.099 0.000 2.435 46 V HA 0.449 4.568 4.120 -0.001 0.000 0.290 46 V C -0.793 175.373 176.094 0.119 0.000 1.030 46 V CA -0.518 61.765 62.300 -0.029 0.000 0.881 46 V CB 1.505 33.233 31.823 -0.158 0.000 0.983 46 V HN 0.315 nan 8.190 nan 0.000 0.445 47 F N 7.809 127.775 119.950 0.027 0.000 2.460 47 F HA 0.800 5.327 4.527 -0.001 0.000 0.341 47 F C -0.839 174.988 175.800 0.045 0.000 1.130 47 F CA -1.509 56.519 58.000 0.046 0.000 0.962 47 F CB 1.394 40.431 39.000 0.063 0.000 1.171 47 F HN 0.414 nan 8.300 nan 0.000 0.436 48 L N 3.357 124.251 121.223 -0.548 0.000 2.331 48 L HA 0.820 5.160 4.340 -0.001 0.000 0.275 48 L C -1.432 174.933 176.870 -0.842 0.000 1.022 48 L CA -0.557 53.784 54.840 -0.831 0.000 0.812 48 L CB 1.784 43.385 42.059 -0.764 0.000 1.257 48 L HN 0.537 nan 8.230 nan 0.000 0.435 49 D N 2.047 122.015 120.400 -0.719 0.000 2.478 49 D HA 0.544 5.184 4.640 -0.001 0.000 0.240 49 D C -1.516 174.666 176.300 -0.198 0.000 1.364 49 D CA 0.032 53.821 54.000 -0.352 0.000 0.987 49 D CB 1.136 41.809 40.800 -0.211 0.000 1.328 49 D HN 0.553 nan 8.370 nan 0.000 0.584 50 I N 3.544 124.005 120.570 -0.182 0.000 2.377 50 I HA 0.483 4.653 4.170 -0.001 0.000 0.293 50 I C -0.938 175.083 176.117 -0.160 0.000 0.987 50 I CA -0.780 60.408 61.300 -0.186 0.000 1.185 50 I CB 1.287 39.204 38.000 -0.138 0.000 1.341 50 I HN 0.256 nan 8.210 nan 0.000 0.455 51 F N 7.702 127.277 119.950 -0.625 0.000 2.499 51 F HA 0.623 5.150 4.527 -0.001 0.000 0.333 51 F C -1.575 173.956 175.800 -0.450 0.000 1.138 51 F CA -1.161 56.489 58.000 -0.583 0.000 0.945 51 F CB 1.084 39.519 39.000 -0.941 0.000 1.181 51 F HN 0.158 nan 8.300 nan 0.000 0.435 52 L N 8.657 129.520 121.223 -0.600 0.000 2.337 52 L HA 0.449 4.789 4.340 -0.001 0.000 0.269 52 L C -2.409 174.081 176.870 -0.634 0.000 1.018 52 L CA -1.934 52.475 54.840 -0.719 0.000 0.876 52 L CB 1.195 42.985 42.059 -0.448 0.000 1.236 52 L HN 0.425 nan 8.230 nan 0.000 0.436 53 P HA 0.002 nan 4.420 nan 0.000 0.269 53 P C 0.921 178.074 177.300 -0.244 0.000 1.215 53 P CA 0.042 62.767 63.100 -0.625 0.000 0.780 53 P CB 1.034 32.456 31.700 -0.463 0.000 0.898 54 S N 2.157 117.638 115.700 -0.365 0.000 2.407 54 S HA -0.258 4.212 4.470 -0.001 0.000 0.244 54 S C 1.761 176.323 174.600 -0.064 0.000 1.077 54 S CA 2.603 60.503 58.200 -0.501 0.000 1.159 54 S CB -1.224 61.840 63.200 -0.226 0.000 1.045 54 S HN 0.548 nan 8.310 nan 0.000 0.438 55 S N -0.185 115.495 115.700 -0.033 0.000 2.442 55 S HA -0.111 4.359 4.470 -0.001 0.000 0.236 55 S C 1.474 176.056 174.600 -0.031 0.000 1.007 55 S CA 1.196 59.393 58.200 -0.004 0.000 0.965 55 S CB -0.756 62.435 63.200 -0.014 0.000 0.773 55 S HN 0.756 nan 8.310 nan 0.000 0.504 56 Y N 2.165 122.340 120.300 -0.209 0.000 2.224 56 Y HA -0.002 4.547 4.550 -0.001 0.000 0.289 56 Y C 0.305 175.923 175.900 -0.471 0.000 1.146 56 Y CA 0.693 58.547 58.100 -0.410 0.000 1.182 56 Y CB -0.207 37.855 38.460 -0.664 0.000 0.983 56 Y HN 0.129 nan 8.280 nan 0.000 0.524 57 F N 0.936 120.812 119.950 -0.123 0.000 2.411 57 F HA 0.321 4.848 4.527 -0.000 0.000 0.324 57 F C 0.078 175.826 175.800 -0.086 0.000 1.086 57 F CA -1.282 56.639 58.000 -0.131 0.000 1.028 57 F CB 0.515 39.523 39.000 0.013 0.000 1.284 57 F HN -0.033 nan 8.300 nan 0.000 0.501 58 E N -0.515 119.764 120.200 0.132 0.000 2.183 58 E HA 0.559 4.909 4.350 -0.001 0.000 0.271 58 E C 0.233 176.895 176.600 0.102 0.000 0.919 58 E CA -0.894 55.556 56.400 0.083 0.000 0.781 58 E CB 1.638 31.345 29.700 0.011 0.000 1.140 58 E HN 0.923 nan 8.360 nan 0.000 0.402 59 G N 2.708 111.563 108.800 0.092 0.000 2.225 59 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 59 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 59 G C -0.443 174.491 174.900 0.056 0.000 1.060 59 G CA 0.020 45.152 45.100 0.054 0.000 0.833 59 G HN 0.560 nan 8.290 nan 0.000 0.498 60 F N 1.387 121.310 119.950 -0.045 0.000 2.541 60 F HA 0.501 5.027 4.527 -0.001 0.000 0.378 60 F C 0.581 176.323 175.800 -0.096 0.000 1.068 60 F CA 0.016 57.947 58.000 -0.116 0.000 1.199 60 F CB 0.547 39.489 39.000 -0.097 0.000 1.091 60 F HN 0.255 nan 8.300 nan 0.000 0.555 61 E N 5.485 125.259 120.200 -0.710 0.000 2.260 61 E HA 0.404 4.754 4.350 -0.001 0.000 0.266 61 E C -1.171 175.047 176.600 -0.637 0.000 0.887 61 E CA -0.928 55.171 56.400 -0.501 0.000 0.777 61 E CB 2.099 31.633 29.700 -0.277 0.000 1.205 61 E HN 0.492 nan 8.360 nan 0.000 0.414 62 V N 0.086 119.718 119.914 -0.471 0.000 2.973 62 V HA 0.465 4.584 4.120 -0.001 0.000 0.314 62 V C 0.742 176.728 176.094 -0.180 0.000 1.066 62 V CA -0.318 61.788 62.300 -0.324 0.000 1.021 62 V CB 1.666 33.374 31.823 -0.192 0.000 1.076 62 V HN 0.744 nan 8.190 nan 0.000 0.462 63 S N 0.033 115.656 115.700 -0.128 0.000 2.539 63 S HA 0.222 4.692 4.470 -0.001 0.000 0.226 63 S C 0.465 175.036 174.600 -0.049 0.000 1.054 63 S CA 0.087 58.238 58.200 -0.082 0.000 0.910 63 S CB -0.137 63.018 63.200 -0.074 0.000 0.818 63 S HN 1.073 nan 8.310 nan 0.000 0.490 64 Q N 0.155 119.931 119.800 -0.039 0.000 2.626 64 Q HA 0.451 4.791 4.340 -0.001 0.000 0.300 64 Q C -0.433 175.567 176.000 0.000 0.000 0.988 64 Q CA -0.784 55.010 55.803 -0.015 0.000 0.761 64 Q CB 0.596 29.329 28.738 -0.008 0.000 1.494 64 Q HN -0.049 nan 8.270 nan 0.000 0.439 65 E N 0.353 120.560 120.200 0.012 0.000 2.085 65 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 65 E C -0.148 176.475 176.600 0.038 0.000 0.994 65 E CA 1.412 57.827 56.400 0.025 0.000 0.801 65 E CB 0.294 30.007 29.700 0.023 0.000 0.743 65 E HN 0.367 nan 8.360 nan 0.000 0.453 66 K N 0.240 120.661 120.400 0.035 0.000 2.565 66 K HA 0.169 4.488 4.320 -0.001 0.000 0.251 66 K C -1.750 174.877 176.600 0.045 0.000 0.956 66 K CA -0.235 56.082 56.287 0.049 0.000 0.809 66 K CB 1.922 34.451 32.500 0.048 0.000 1.267 66 K HN -0.157 nan 8.250 nan 0.000 0.438 67 E N 5.346 125.581 120.200 0.059 0.000 2.224 67 E HA 0.342 4.692 4.350 -0.001 0.000 0.265 67 E C -1.167 175.489 176.600 0.093 0.000 0.878 67 E CA -0.738 55.697 56.400 0.059 0.000 0.759 67 E CB 1.249 30.972 29.700 0.037 0.000 1.164 67 E HN 0.509 nan 8.360 nan 0.000 0.414 68 I N 6.200 126.822 120.570 0.087 0.000 2.328 68 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 68 I C -0.371 175.818 176.117 0.120 0.000 1.012 68 I CA -0.478 60.884 61.300 0.104 0.000 1.195 68 I CB 0.997 39.039 38.000 0.070 0.000 1.350 68 I HN 0.406 nan 8.210 nan 0.000 0.464 69 I N 6.039 126.722 120.570 0.188 0.000 2.359 69 I HA 0.381 4.551 4.170 -0.001 0.000 0.284 69 I C 0.767 177.023 176.117 0.231 0.000 1.018 69 I CA -0.378 61.062 61.300 0.233 0.000 1.173 69 I CB 1.307 39.525 38.000 0.362 0.000 1.326 69 I HN 0.580 nan 8.210 nan 0.000 0.462 70 G N 6.290 115.175 108.800 0.142 0.000 2.395 70 G HA2 0.632 4.592 3.960 -0.001 0.000 0.283 70 G HA3 0.632 4.592 3.960 -0.001 0.000 0.283 70 G C -0.930 174.059 174.900 0.148 0.000 1.178 70 G CA -0.199 44.930 45.100 0.049 0.000 0.837 70 G HN 0.583 nan 8.290 nan 0.000 0.518 71 F N -0.392 119.510 119.950 -0.080 0.000 2.628 71 F HA 0.624 5.150 4.527 -0.001 0.000 0.309 71 F C -0.572 175.189 175.800 -0.064 0.000 1.108 71 F CA -1.651 56.312 58.000 -0.061 0.000 0.971 71 F CB 1.662 40.623 39.000 -0.065 0.000 1.279 71 F HN 0.468 nan 8.300 nan 0.000 0.441 72 K N 2.914 123.381 120.400 0.111 0.000 2.322 72 K HA 0.344 4.664 4.320 -0.001 0.000 0.283 72 K C 0.344 177.060 176.600 0.194 0.000 1.042 72 K CA -0.396 55.923 56.287 0.052 0.000 0.958 72 K CB 1.122 33.658 32.500 0.059 0.000 0.984 72 K HN 0.944 nan 8.250 nan 0.000 0.473 73 L N 3.807 125.087 121.223 0.094 0.000 2.017 73 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 73 L C 2.267 179.215 176.870 0.131 0.000 1.073 73 L CA 1.670 56.623 54.840 0.188 0.000 0.745 73 L CB -0.355 41.758 42.059 0.090 0.000 0.894 73 L HN 0.839 nan 8.230 nan 0.000 0.432 74 E N -0.016 120.225 120.200 0.069 0.000 2.068 74 E HA -0.312 4.038 4.350 -0.001 0.000 0.207 74 E C 1.748 178.377 176.600 0.047 0.000 1.032 74 E CA 2.132 58.556 56.400 0.040 0.000 0.839 74 E CB -0.008 29.707 29.700 0.025 0.000 0.758 74 E HN 0.445 nan 8.360 nan 0.000 0.457 75 D N -0.368 120.074 120.400 0.070 0.000 2.097 75 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 75 D C 2.103 178.434 176.300 0.052 0.000 0.989 75 D CA 1.323 55.361 54.000 0.063 0.000 0.827 75 D CB -0.320 40.530 40.800 0.083 0.000 0.966 75 D HN 0.156 nan 8.370 nan 0.000 0.456 76 V N 1.775 121.742 119.914 0.089 0.000 2.358 76 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 76 V C 2.074 178.173 176.094 0.009 0.000 1.047 76 V CA 1.353 63.667 62.300 0.024 0.000 1.035 76 V CB -0.441 31.333 31.823 -0.082 0.000 0.658 76 V HN 0.168 nan 8.190 nan 0.000 0.452 77 N N 0.161 118.875 118.700 0.024 0.000 2.244 77 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 77 N C 1.557 177.038 175.510 -0.047 0.000 1.016 77 N CA 1.403 54.443 53.050 -0.017 0.000 0.866 77 N CB -0.340 38.137 38.487 -0.017 0.000 0.980 77 N HN 0.467 nan 8.380 nan 0.000 0.430 78 D N 1.135 121.514 120.400 -0.037 0.000 2.123 78 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 78 D C 2.059 178.286 176.300 -0.121 0.000 0.992 78 D CA 0.693 54.657 54.000 -0.059 0.000 0.833 78 D CB -0.134 40.649 40.800 -0.029 0.000 0.954 78 D HN 0.419 nan 8.370 nan 0.000 0.455 79 I N -1.170 119.312 120.570 -0.147 0.000 2.406 79 I HA -0.104 4.066 4.170 -0.001 0.000 0.249 79 I C 2.045 178.054 176.117 -0.181 0.000 1.122 79 I CA 1.060 62.163 61.300 -0.328 0.000 1.431 79 I CB -0.394 37.389 38.000 -0.362 0.000 1.087 79 I HN -0.126 nan 8.210 nan 0.000 0.424 80 L N 0.638 121.846 121.223 -0.026 0.000 2.191 80 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 80 L C 2.417 179.244 176.870 -0.072 0.000 1.103 80 L CA 1.221 56.105 54.840 0.073 0.000 0.769 80 L CB -0.641 41.455 42.059 0.062 0.000 0.908 80 L HN 0.224 nan 8.230 nan 0.000 0.438 81 K N -0.218 120.107 120.400 -0.124 0.000 2.442 81 K HA -0.091 4.229 4.320 -0.001 0.000 0.198 81 K C 1.490 177.983 176.600 -0.179 0.000 1.044 81 K CA 0.602 56.801 56.287 -0.146 0.000 0.948 81 K CB 0.059 32.488 32.500 -0.117 0.000 0.762 81 K HN 0.220 nan 8.250 nan 0.000 0.472 82 R N 0.815 121.163 120.500 -0.253 0.000 2.334 82 R HA 0.065 4.404 4.340 -0.001 0.000 0.220 82 R C 0.150 176.119 176.300 -0.551 0.000 0.917 82 R CA 0.093 56.004 56.100 -0.314 0.000 1.073 82 R CB -0.413 29.706 30.300 -0.302 0.000 1.056 82 R HN -0.028 nan 8.270 nan 0.000 0.506 83 V N 1.745 121.313 119.914 -0.576 0.000 2.763 83 V HA 0.063 4.182 4.120 -0.001 0.000 0.306 83 V C 0.986 176.892 176.094 -0.314 0.000 1.059 83 V CA 0.042 61.979 62.300 -0.605 0.000 1.138 83 V CB 0.555 32.231 31.823 -0.244 0.000 0.940 83 V HN 0.029 nan 8.190 nan 0.000 0.489 84 L N 2.985 124.049 121.223 -0.264 0.000 2.334 84 L HA 0.434 4.774 4.340 -0.001 0.000 0.272 84 L C 1.482 178.323 176.870 -0.049 0.000 1.020 84 L CA -0.751 54.021 54.840 -0.114 0.000 0.812 84 L CB 1.485 43.495 42.059 -0.081 0.000 1.264 84 L HN 0.706 nan 8.230 nan 0.000 0.439 85 K N 0.632 121.024 120.400 -0.013 0.000 2.032 85 K HA -0.200 4.120 4.320 -0.001 0.000 0.218 85 K C 0.408 177.019 176.600 0.018 0.000 1.054 85 K CA 1.916 58.210 56.287 0.012 0.000 0.941 85 K CB 0.171 32.681 32.500 0.016 0.000 0.720 85 K HN 0.601 nan 8.250 nan 0.000 0.449 86 D N 1.076 121.485 120.400 0.015 0.000 2.491 86 D HA 0.017 4.656 4.640 -0.001 0.000 0.228 86 D C -0.739 175.575 176.300 0.024 0.000 1.183 86 D CA 0.138 54.150 54.000 0.020 0.000 0.827 86 D CB 0.090 40.901 40.800 0.019 0.000 0.989 86 D HN 0.367 nan 8.370 nan 0.000 0.494 87 D N -0.545 119.871 120.400 0.027 0.000 2.269 87 D HA 0.260 4.899 4.640 -0.001 0.000 0.244 87 D C 0.285 176.639 176.300 0.090 0.000 0.992 87 D CA -0.629 53.400 54.000 0.048 0.000 0.894 87 D CB 1.157 41.976 40.800 0.032 0.000 1.248 87 D HN -0.150 nan 8.370 nan 0.000 0.468 88 T N -1.396 113.211 114.554 0.088 0.000 2.943 88 T HA 0.530 4.880 4.350 -0.001 0.000 0.284 88 T C -0.058 174.703 174.700 0.101 0.000 1.015 88 T CA -1.082 61.059 62.100 0.070 0.000 1.042 88 T CB 0.823 69.700 68.868 0.016 0.000 1.055 88 T HN 0.449 nan 8.240 nan 0.000 0.500 89 L N 2.480 123.722 121.223 0.031 0.000 2.305 89 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 89 L C -0.913 175.882 176.870 -0.124 0.000 1.013 89 L CA -1.149 53.651 54.840 -0.066 0.000 0.819 89 L CB 1.030 43.045 42.059 -0.073 0.000 1.227 89 L HN 0.729 nan 8.230 nan 0.000 0.417 90 I N 6.718 127.197 120.570 -0.152 0.000 2.306 90 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 90 I C -0.257 175.751 176.117 -0.181 0.000 1.036 90 I CA -0.507 60.709 61.300 -0.140 0.000 1.221 90 I CB 1.121 39.056 38.000 -0.108 0.000 1.385 90 I HN 0.449 nan 8.210 nan 0.000 0.472 91 L N 5.263 126.372 121.223 -0.190 0.000 2.313 91 L HA 0.842 5.182 4.340 -0.001 0.000 0.283 91 L C -0.270 176.490 176.870 -0.184 0.000 1.013 91 L CA -0.152 54.570 54.840 -0.196 0.000 0.816 91 L CB 1.758 43.682 42.059 -0.224 0.000 1.236 91 L HN 0.541 nan 8.230 nan 0.000 0.419 92 S N 1.872 117.486 115.700 -0.142 0.000 2.564 92 S HA 0.872 5.342 4.470 -0.001 0.000 0.274 92 S C -0.561 173.991 174.600 -0.081 0.000 1.124 92 S CA -0.164 57.960 58.200 -0.126 0.000 0.869 92 S CB 1.935 65.066 63.200 -0.114 0.000 1.105 92 S HN 1.051 nan 8.310 nan 0.000 0.472 93 S N 1.046 116.703 115.700 -0.071 0.000 2.599 93 S HA 0.848 5.318 4.470 -0.001 0.000 0.287 93 S C -0.532 174.051 174.600 -0.028 0.000 1.105 93 S CA -0.702 57.480 58.200 -0.029 0.000 0.899 93 S CB 1.224 64.421 63.200 -0.005 0.000 1.100 93 S HN 1.116 nan 8.310 nan 0.000 0.482 94 N N 0.455 119.151 118.700 -0.007 0.000 3.512 94 N HA 0.436 5.175 4.740 -0.001 0.000 0.360 94 N C 0.286 175.802 175.510 0.010 0.000 1.593 94 N CA -0.692 52.355 53.050 -0.006 0.000 0.672 94 N CB -0.138 38.344 38.487 -0.009 0.000 2.105 94 N HN 0.505 nan 8.380 nan 0.000 0.645 95 E N -0.287 119.919 120.200 0.010 0.000 2.076 95 E HA 0.143 4.492 4.350 -0.001 0.000 0.190 95 E C 1.329 177.944 176.600 0.025 0.000 0.979 95 E CA 1.292 57.702 56.400 0.017 0.000 0.807 95 E CB -0.263 29.444 29.700 0.012 0.000 0.761 95 E HN 0.414 nan 8.360 nan 0.000 0.454 96 S N -0.043 115.671 115.700 0.022 0.000 2.387 96 S HA 0.072 4.542 4.470 -0.001 0.000 0.221 96 S C 0.174 174.795 174.600 0.036 0.000 1.041 96 S CA 0.630 58.846 58.200 0.027 0.000 0.959 96 S CB 0.041 63.253 63.200 0.020 0.000 0.843 96 S HN 0.163 nan 8.310 nan 0.000 0.488 97 K N 0.613 121.033 120.400 0.033 0.000 2.501 97 K HA 0.585 4.905 4.320 -0.001 0.000 0.252 97 K C -1.487 175.136 176.600 0.038 0.000 0.934 97 K CA -0.763 55.548 56.287 0.040 0.000 0.797 97 K CB 1.747 34.267 32.500 0.034 0.000 1.270 97 K HN -0.007 nan 8.250 nan 0.000 0.431 98 L N 1.737 122.993 121.223 0.055 0.000 2.305 98 L HA 0.506 4.846 4.340 -0.001 0.000 0.281 98 L C -0.564 176.322 176.870 0.026 0.000 1.085 98 L CA 0.667 55.535 54.840 0.046 0.000 0.813 98 L CB 1.530 43.641 42.059 0.086 0.000 1.157 98 L HN 0.868 nan 8.230 nan 0.000 0.436 99 T N 5.121 119.671 114.554 -0.008 0.000 2.841 99 T HA 0.698 5.047 4.350 -0.001 0.000 0.283 99 T C -0.906 173.754 174.700 -0.066 0.000 1.000 99 T CA -0.624 61.465 62.100 -0.019 0.000 0.977 99 T CB 0.760 69.610 68.868 -0.029 0.000 0.979 99 T HN 0.458 nan 8.240 nan 0.000 0.446 100 L N 4.156 125.337 121.223 -0.070 0.000 2.313 100 L HA 0.587 4.927 4.340 -0.001 0.000 0.283 100 L C 0.295 176.990 176.870 -0.292 0.000 1.013 100 L CA -0.442 54.273 54.840 -0.209 0.000 0.816 100 L CB 2.071 43.988 42.059 -0.237 0.000 1.236 100 L HN 0.718 nan 8.230 nan 0.000 0.419 101 T N 2.856 117.185 114.554 -0.375 0.000 2.809 101 T HA 0.598 4.948 4.350 -0.001 0.000 0.284 101 T C -0.445 174.033 174.700 -0.369 0.000 0.992 101 T CA -0.325 61.593 62.100 -0.305 0.000 0.957 101 T CB 0.430 69.204 68.868 -0.158 0.000 0.942 101 T HN 0.066 nan 8.240 nan 0.000 0.439 102 F N 1.900 121.853 119.950 0.006 0.000 2.399 102 F HA 0.477 5.004 4.527 -0.000 0.000 0.334 102 F C 0.903 176.649 175.800 -0.089 0.000 1.097 102 F CA -0.670 57.311 58.000 -0.032 0.000 1.076 102 F CB 1.059 40.047 39.000 -0.021 0.000 1.162 102 F HN 0.383 nan 8.300 nan 0.000 0.495 103 D N 1.760 122.233 120.400 0.121 0.000 2.476 103 D HA 0.451 5.091 4.640 -0.001 0.000 0.251 103 D C -0.142 176.175 176.300 0.029 0.000 1.291 103 D CA 0.099 54.118 54.000 0.032 0.000 0.939 103 D CB 1.550 42.358 40.800 0.014 0.000 1.221 103 D HN 0.755 nan 8.370 nan 0.000 0.567 104 G N 2.437 111.239 108.800 0.004 0.000 3.551 104 G HA2 0.017 3.977 3.960 -0.001 0.000 0.174 104 G HA3 0.017 3.977 3.960 -0.001 0.000 0.174 104 G C 0.715 175.650 174.900 0.059 0.000 1.280 104 G CA -0.129 44.985 45.100 0.023 0.000 1.236 104 G HN 0.334 nan 8.290 nan 0.000 0.731 105 E N -0.305 119.955 120.200 0.101 0.000 2.160 105 E HA 0.068 4.418 4.350 -0.001 0.000 0.195 105 E C 0.278 177.087 176.600 0.347 0.000 0.991 105 E CA 1.307 57.831 56.400 0.207 0.000 0.810 105 E CB -0.159 29.699 29.700 0.263 0.000 0.742 105 E HN 0.409 nan 8.360 nan 0.000 0.466 106 F N -2.566 117.405 119.950 0.036 0.000 2.713 106 F HA 0.381 4.907 4.527 -0.001 0.000 0.311 106 F C -0.905 174.928 175.800 0.055 0.000 1.141 106 F CA -1.415 56.605 58.000 0.035 0.000 0.939 106 F CB 1.072 40.087 39.000 0.024 0.000 1.325 106 F HN -0.436 nan 8.300 nan 0.000 0.453 107 T N 2.027 116.581 114.554 -0.001 0.000 2.869 107 T HA 0.555 4.905 4.350 -0.001 0.000 0.295 107 T C -0.454 174.160 174.700 -0.143 0.000 0.987 107 T CA -0.562 61.492 62.100 -0.076 0.000 1.109 107 T CB 0.664 69.532 68.868 0.001 0.000 0.932 107 T HN 0.592 nan 8.240 nan 0.000 0.518 108 R N 1.579 121.996 120.500 -0.139 0.000 2.533 108 R HA 0.556 4.896 4.340 -0.001 0.000 0.288 108 R C -0.895 175.363 176.300 -0.071 0.000 1.039 108 R CA -0.694 55.334 56.100 -0.120 0.000 0.909 108 R CB 1.979 32.229 30.300 -0.083 0.000 1.195 108 R HN 0.821 nan 8.270 nan 0.000 0.438 109 S N 2.112 117.679 115.700 -0.222 0.000 2.536 109 S HA 0.703 5.173 4.470 -0.001 0.000 0.287 109 S C -0.911 173.459 174.600 -0.384 0.000 1.101 109 S CA -0.771 57.312 58.200 -0.197 0.000 0.950 109 S CB 1.247 64.371 63.200 -0.126 0.000 1.056 109 S HN 0.337 nan 8.310 nan 0.000 0.481 110 F N 0.734 120.658 119.950 -0.043 0.000 2.507 110 F HA 0.579 5.105 4.527 -0.000 0.000 0.325 110 F C 0.485 176.271 175.800 -0.024 0.000 1.116 110 F CA -0.659 57.340 58.000 -0.002 0.000 0.930 110 F CB 1.936 40.961 39.000 0.041 0.000 1.146 110 F HN 0.674 nan 8.300 nan 0.000 0.447 111 E N 2.882 123.170 120.200 0.146 0.000 2.204 111 E HA 0.585 4.935 4.350 -0.001 0.000 0.276 111 E C -1.504 175.159 176.600 0.105 0.000 0.974 111 E CA -0.648 55.803 56.400 0.086 0.000 0.815 111 E CB 1.478 31.205 29.700 0.046 0.000 1.119 111 E HN 0.435 nan 8.360 nan 0.000 0.393 112 L N 5.503 126.775 121.223 0.082 0.000 2.482 112 L HA 0.451 4.791 4.340 -0.001 0.000 0.269 112 L C -2.638 174.278 176.870 0.077 0.000 0.967 112 L CA -2.104 52.787 54.840 0.086 0.000 0.851 112 L CB 1.904 44.017 42.059 0.090 0.000 1.242 112 L HN 0.474 nan 8.230 nan 0.000 0.404 113 P HA 0.064 nan 4.420 nan 0.000 0.265 113 P C -0.357 176.991 177.300 0.080 0.000 1.193 113 P CA -0.337 62.802 63.100 0.064 0.000 0.765 113 P CB 0.478 32.211 31.700 0.055 0.000 0.823 114 L N 4.170 125.439 121.223 0.076 0.000 2.452 114 L HA 0.294 4.634 4.340 -0.001 0.000 0.267 114 L C 0.638 177.551 176.870 0.071 0.000 1.188 114 L CA 0.069 54.963 54.840 0.090 0.000 0.821 114 L CB -0.409 41.699 42.059 0.082 0.000 1.102 114 L HN 0.338 nan 8.230 nan 0.000 0.470 115 I N -0.953 119.660 120.570 0.071 0.000 2.934 115 I HA 0.462 4.632 4.170 -0.001 0.000 0.306 115 I C -0.661 175.472 176.117 0.026 0.000 1.110 115 I CA -1.112 60.213 61.300 0.042 0.000 1.019 115 I CB 1.951 39.972 38.000 0.035 0.000 1.227 115 I HN 0.313 nan 8.210 nan 0.000 0.434 116 Q N 3.105 122.913 119.800 0.014 0.000 2.294 116 Q HA 0.451 4.791 4.340 -0.001 0.000 0.257 116 Q C -0.869 175.123 176.000 -0.013 0.000 0.955 116 Q CA -0.348 55.458 55.803 0.005 0.000 0.936 116 Q CB 2.193 30.935 28.738 0.007 0.000 1.188 116 Q HN 0.545 nan 8.270 nan 0.000 0.420 117 V N 2.950 122.849 119.914 -0.025 0.000 2.495 117 V HA 0.148 4.268 4.120 -0.001 0.000 0.298 117 V C 0.379 176.452 176.094 -0.035 0.000 1.031 117 V CA -0.882 61.388 62.300 -0.050 0.000 0.871 117 V CB 1.978 33.738 31.823 -0.104 0.000 0.988 117 V HN 0.629 nan 8.190 nan 0.000 0.432 118 E N 2.154 122.335 120.200 -0.032 0.000 2.585 118 E HA -0.005 4.345 4.350 -0.001 0.000 0.252 118 E C 0.753 177.339 176.600 -0.022 0.000 0.981 118 E CA 0.703 57.090 56.400 -0.022 0.000 0.943 118 E CB 1.088 30.777 29.700 -0.019 0.000 0.923 118 E HN 0.861 nan 8.360 nan 0.000 0.486 119 S N 1.564 117.257 115.700 -0.012 0.000 3.019 119 S HA -0.109 4.361 4.470 -0.001 0.000 0.258 119 S C 1.731 176.330 174.600 -0.001 0.000 1.082 119 S CA 0.624 58.821 58.200 -0.005 0.000 0.836 119 S CB 0.020 63.221 63.200 0.002 0.000 0.834 119 S HN 0.487 nan 8.310 nan 0.000 0.457 120 T N 1.317 115.869 114.554 -0.003 0.000 2.969 120 T HA -0.047 4.303 4.350 -0.001 0.000 0.271 120 T C 0.439 175.133 174.700 -0.011 0.000 1.127 120 T CA 1.159 63.257 62.100 -0.004 0.000 1.102 120 T CB -0.418 68.448 68.868 -0.004 0.000 0.855 120 T HN 0.402 nan 8.240 nan 0.000 0.536 121 Q N 2.021 121.812 119.800 -0.015 0.000 2.851 121 Q HA 0.326 4.666 4.340 -0.001 0.000 0.331 121 Q C -2.688 173.290 176.000 -0.037 0.000 0.979 121 Q CA -1.369 54.418 55.803 -0.026 0.000 0.955 121 Q CB 1.440 30.162 28.738 -0.027 0.000 1.298 121 Q HN 0.510 nan 8.270 nan 0.000 0.432 122 P HA 0.290 nan 4.420 nan 0.000 0.281 122 P C -2.249 174.975 177.300 -0.127 0.000 1.252 122 P CA -1.092 61.981 63.100 -0.046 0.000 0.778 122 P CB 0.267 31.963 31.700 -0.006 0.000 0.895 123 P HA 0.128 nan 4.420 nan 0.000 0.276 123 P C -0.637 176.336 177.300 -0.546 0.000 1.230 123 P CA -0.208 62.642 63.100 -0.417 0.000 0.776 123 P CB 0.818 32.158 31.700 -0.601 0.000 0.888 124 S N 2.103 117.559 115.700 -0.406 0.000 2.429 124 S HA 0.413 4.882 4.470 -0.001 0.000 0.302 124 S C -0.606 173.774 174.600 -0.366 0.000 1.115 124 S CA -0.594 57.421 58.200 -0.308 0.000 1.095 124 S CB 0.226 63.325 63.200 -0.168 0.000 0.987 124 S HN 0.219 nan 8.310 nan 0.000 0.474 125 V N 5.545 125.265 119.914 -0.323 0.000 2.376 125 V HA 0.506 4.625 4.120 -0.001 0.000 0.287 125 V C -0.510 175.481 176.094 -0.173 0.000 1.015 125 V CA -0.811 61.290 62.300 -0.331 0.000 0.834 125 V CB 1.234 32.673 31.823 -0.639 0.000 1.001 125 V HN 0.935 nan 8.190 nan 0.000 0.428 126 N N 5.848 124.466 118.700 -0.137 0.000 2.577 126 N HA 0.639 5.378 4.740 -0.001 0.000 0.275 126 N C -1.646 173.806 175.510 -0.096 0.000 1.091 126 N CA -0.318 52.693 53.050 -0.066 0.000 0.843 126 N CB 1.093 39.547 38.487 -0.055 0.000 1.295 126 N HN 0.576 nan 8.380 nan 0.000 0.530 127 L N 1.240 122.411 121.223 -0.086 0.000 2.409 127 L HA 0.518 4.858 4.340 -0.001 0.000 0.262 127 L C -0.260 176.432 176.870 -0.297 0.000 0.992 127 L CA -0.886 53.799 54.840 -0.258 0.000 0.817 127 L CB 2.494 44.274 42.059 -0.466 0.000 1.350 127 L HN 0.463 nan 8.230 nan 0.000 0.411 128 E N 1.626 121.641 120.200 -0.308 0.000 2.216 128 E HA 0.459 4.809 4.350 -0.001 0.000 0.279 128 E C -1.542 174.856 176.600 -0.337 0.000 0.997 128 E CA -0.419 55.870 56.400 -0.186 0.000 0.817 128 E CB 1.634 31.297 29.700 -0.063 0.000 1.096 128 E HN 0.203 nan 8.360 nan 0.000 0.393 129 F N 2.935 122.927 119.950 0.069 0.000 2.458 129 F HA 0.258 4.785 4.527 -0.000 0.000 0.336 129 F C -1.096 174.764 175.800 0.100 0.000 1.114 129 F CA -1.826 56.249 58.000 0.126 0.000 0.987 129 F CB 1.270 40.431 39.000 0.269 0.000 1.130 129 F HN 0.417 nan 8.300 nan 0.000 0.458 130 P HA -0.079 nan 4.420 nan 0.000 0.225 130 P C -0.271 177.120 177.300 0.152 0.000 1.156 130 P CA 1.127 64.300 63.100 0.122 0.000 0.787 130 P CB 0.435 32.169 31.700 0.056 0.000 0.802 131 F N 0.286 120.239 119.950 0.005 0.000 2.547 131 F HA 0.562 5.088 4.527 -0.000 0.000 0.316 131 F C -0.421 175.401 175.800 0.037 0.000 1.121 131 F CA -1.041 56.937 58.000 -0.038 0.000 0.911 131 F CB 2.149 41.007 39.000 -0.237 0.000 1.179 131 F HN -0.413 nan 8.300 nan 0.000 0.443 132 K N 4.889 125.023 120.400 -0.443 0.000 2.468 132 K HA 0.875 5.194 4.320 -0.001 0.000 0.252 132 K C -2.072 174.196 176.600 -0.552 0.000 0.932 132 K CA -0.718 55.301 56.287 -0.446 0.000 0.794 132 K CB 1.914 34.220 32.500 -0.323 0.000 1.241 132 K HN 0.749 nan 8.250 nan 0.000 0.428 133 A N 3.621 126.232 122.820 -0.349 0.000 2.449 133 A HA 0.441 4.761 4.320 -0.001 0.000 0.302 133 A C -1.510 175.932 177.584 -0.236 0.000 1.048 133 A CA -0.753 51.162 52.037 -0.204 0.000 0.708 133 A CB 1.778 20.823 19.000 0.075 0.000 1.274 133 A HN 0.717 nan 8.150 nan 0.000 0.410 134 Q N 0.313 120.005 119.800 -0.181 0.000 2.282 134 Q HA 0.659 4.998 4.340 -0.001 0.000 0.260 134 Q C -1.376 174.557 176.000 -0.113 0.000 0.964 134 Q CA -0.658 55.051 55.803 -0.158 0.000 0.880 134 Q CB 2.451 31.112 28.738 -0.128 0.000 1.286 134 Q HN 0.703 nan 8.270 nan 0.000 0.445 135 L N 1.575 122.731 121.223 -0.112 0.000 2.506 135 L HA 0.445 4.785 4.340 -0.001 0.000 0.257 135 L C -1.835 175.002 176.870 -0.055 0.000 0.964 135 L CA -0.583 54.214 54.840 -0.073 0.000 0.836 135 L CB 1.653 43.675 42.059 -0.061 0.000 1.384 135 L HN 0.575 nan 8.230 nan 0.000 0.410 136 L N 3.271 124.483 121.223 -0.017 0.000 2.455 136 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 136 L C 1.588 178.488 176.870 0.050 0.000 1.174 136 L CA 0.412 55.257 54.840 0.009 0.000 0.869 136 L CB 0.842 42.911 42.059 0.017 0.000 1.130 136 L HN 0.922 nan 8.230 nan 0.000 0.474 137 T N 2.605 117.193 114.554 0.056 0.000 2.867 137 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 137 T C 1.680 176.506 174.700 0.209 0.000 1.057 137 T CA 1.281 63.458 62.100 0.129 0.000 1.136 137 T CB -0.047 68.909 68.868 0.147 0.000 0.874 137 T HN 0.433 nan 8.240 nan 0.000 0.466 138 I N 2.330 122.975 120.570 0.124 0.000 2.099 138 I HA -0.167 4.003 4.170 -0.001 0.000 0.239 138 I C 2.970 179.149 176.117 0.102 0.000 1.066 138 I CA 2.116 63.472 61.300 0.094 0.000 1.324 138 I CB -1.401 36.628 38.000 0.048 0.000 1.037 138 I HN 0.384 nan 8.210 nan 0.000 0.401 139 T N -0.743 113.864 114.554 0.089 0.000 2.737 139 T HA -0.288 4.061 4.350 -0.001 0.000 0.269 139 T C 1.863 176.635 174.700 0.120 0.000 1.040 139 T CA 1.581 63.724 62.100 0.073 0.000 1.142 139 T CB -1.187 67.704 68.868 0.038 0.000 0.861 139 T HN 0.334 nan 8.240 nan 0.000 0.456 140 F N 2.888 122.860 119.950 0.037 0.000 2.051 140 F HA 0.111 4.638 4.527 0.000 0.000 0.296 140 F C 2.680 178.536 175.800 0.093 0.000 1.122 140 F CA 1.298 59.350 58.000 0.087 0.000 1.201 140 F CB -0.929 38.109 39.000 0.064 0.000 0.978 140 F HN 0.242 nan 8.300 nan 0.000 0.472 141 A N -0.146 122.747 122.820 0.120 0.000 1.898 141 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 141 A C 1.916 179.447 177.584 -0.089 0.000 1.181 141 A CA 1.836 53.860 52.037 -0.021 0.000 0.620 141 A CB -1.181 17.917 19.000 0.163 0.000 0.819 141 A HN 0.482 nan 8.150 nan 0.000 0.442 142 D N 0.087 120.470 120.400 -0.029 0.000 2.126 142 D HA -0.218 4.422 4.640 -0.001 0.000 0.190 142 D C 1.827 178.088 176.300 -0.066 0.000 1.001 142 D CA 2.059 56.038 54.000 -0.035 0.000 0.841 142 D CB -0.376 40.417 40.800 -0.010 0.000 0.949 142 D HN 0.632 nan 8.370 nan 0.000 0.446 143 I N -1.354 119.169 120.570 -0.079 0.000 2.252 143 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 143 I C 1.967 178.009 176.117 -0.125 0.000 1.102 143 I CA 1.067 62.331 61.300 -0.060 0.000 1.385 143 I CB -0.386 37.627 38.000 0.022 0.000 1.064 143 I HN -0.124 nan 8.210 nan 0.000 0.414 144 I N 2.002 122.409 120.570 -0.271 0.000 2.226 144 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 144 I C 2.008 178.016 176.117 -0.182 0.000 1.100 144 I CA 1.651 62.759 61.300 -0.319 0.000 1.374 144 I CB -0.862 36.809 38.000 -0.548 0.000 1.057 144 I HN 0.291 nan 8.210 nan 0.000 0.413 145 D N 0.312 120.628 120.400 -0.139 0.000 2.104 145 D HA -0.199 4.441 4.640 -0.001 0.000 0.194 145 D C 2.116 178.376 176.300 -0.067 0.000 0.994 145 D CA 1.257 55.207 54.000 -0.084 0.000 0.830 145 D CB -0.382 40.383 40.800 -0.059 0.000 0.959 145 D HN 0.441 nan 8.370 nan 0.000 0.452 146 E N -0.024 120.139 120.200 -0.063 0.000 2.160 146 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 146 E C 2.185 178.759 176.600 -0.044 0.000 0.991 146 E CA 0.545 56.919 56.400 -0.044 0.000 0.810 146 E CB 0.015 29.696 29.700 -0.032 0.000 0.742 146 E HN 0.298 nan 8.360 nan 0.000 0.466 147 L N 0.383 121.569 121.223 -0.063 0.000 2.168 147 L HA -0.065 4.275 4.340 -0.001 0.000 0.203 147 L C 2.538 179.371 176.870 -0.063 0.000 1.078 147 L CA 0.751 55.556 54.840 -0.057 0.000 0.780 147 L CB -0.449 41.567 42.059 -0.071 0.000 0.939 147 L HN 0.154 nan 8.230 nan 0.000 0.451 148 S N -0.719 114.933 115.700 -0.080 0.000 2.434 148 S HA -0.315 4.154 4.470 -0.001 0.000 0.243 148 S C 1.524 176.090 174.600 -0.057 0.000 1.045 148 S CA 1.862 60.017 58.200 -0.074 0.000 1.019 148 S CB -0.595 62.558 63.200 -0.077 0.000 0.811 148 S HN 0.442 nan 8.310 nan 0.000 0.485 149 D N 1.158 121.530 120.400 -0.047 0.000 2.277 149 D HA 0.089 4.729 4.640 -0.001 0.000 0.208 149 D C 1.442 177.723 176.300 -0.032 0.000 0.962 149 D CA 0.744 54.722 54.000 -0.037 0.000 0.865 149 D CB 0.028 40.809 40.800 -0.031 0.000 0.939 149 D HN 0.471 nan 8.370 nan 0.000 0.510 150 L N -0.542 120.663 121.223 -0.031 0.000 2.607 150 L HA 0.324 4.664 4.340 -0.001 0.000 0.228 150 L C 1.072 177.929 176.870 -0.022 0.000 1.123 150 L CA -0.262 54.564 54.840 -0.022 0.000 0.890 150 L CB 0.733 42.783 42.059 -0.016 0.000 1.103 150 L HN -0.112 nan 8.230 nan 0.000 0.468 151 G N -0.695 108.088 108.800 -0.029 0.000 2.355 151 G HA2 0.166 4.126 3.960 -0.001 0.000 0.296 151 G HA3 0.166 4.126 3.960 -0.001 0.000 0.296 151 G C -0.481 174.398 174.900 -0.035 0.000 1.507 151 G CA -0.534 44.550 45.100 -0.027 0.000 0.823 151 G HN -0.028 nan 8.290 nan 0.000 0.569 152 E N -1.295 118.886 120.200 -0.031 0.000 2.385 152 E HA 0.198 4.548 4.350 -0.001 0.000 0.194 152 E C 0.509 177.095 176.600 -0.024 0.000 1.013 152 E CA 0.469 56.846 56.400 -0.039 0.000 0.866 152 E CB 0.756 30.434 29.700 -0.037 0.000 0.832 152 E HN 0.208 nan 8.360 nan 0.000 0.500 153 V N 2.100 122.007 119.914 -0.011 0.000 2.448 153 V HA 0.210 4.330 4.120 -0.001 0.000 0.295 153 V C -0.470 175.627 176.094 0.005 0.000 1.025 153 V CA -0.707 61.597 62.300 0.007 0.000 0.859 153 V CB 2.074 33.902 31.823 0.008 0.000 0.988 153 V HN 0.171 nan 8.190 nan 0.000 0.431 154 L N 5.269 126.504 121.223 0.021 0.000 2.265 154 L HA 0.504 4.843 4.340 -0.001 0.000 0.288 154 L C -0.351 176.546 176.870 0.046 0.000 1.058 154 L CA -0.121 54.720 54.840 0.001 0.000 0.809 154 L CB 0.977 43.004 42.059 -0.052 0.000 1.179 154 L HN 0.667 nan 8.230 nan 0.000 0.429 155 N N 6.543 125.272 118.700 0.049 0.000 2.426 155 N HA 0.426 5.165 4.740 -0.001 0.000 0.275 155 N C -0.737 174.872 175.510 0.166 0.000 1.019 155 N CA -0.220 52.877 53.050 0.078 0.000 0.941 155 N CB 2.604 41.120 38.487 0.049 0.000 1.123 155 N HN 0.633 nan 8.380 nan 0.000 0.486 156 I N 2.292 122.972 120.570 0.183 0.000 2.647 156 I HA 0.497 4.667 4.170 -0.001 0.000 0.295 156 I C -1.187 175.083 176.117 0.254 0.000 1.078 156 I CA -0.547 60.879 61.300 0.211 0.000 1.048 156 I CB 1.886 39.928 38.000 0.070 0.000 1.239 156 I HN 0.578 nan 8.210 nan 0.000 0.421 157 H N 3.186 122.313 119.070 0.095 0.000 2.981 157 H HA 0.611 5.167 4.556 -0.001 0.000 0.327 157 H C -1.992 173.471 175.328 0.226 0.000 1.342 157 H CA -0.714 55.471 56.048 0.228 0.000 1.123 157 H CB 1.329 31.185 29.762 0.157 0.000 1.851 157 H HN 0.619 nan 8.280 nan 0.000 0.531 158 S N 0.748 116.523 115.700 0.126 0.000 2.536 158 S HA 0.620 5.090 4.470 -0.001 0.000 0.298 158 S C -0.641 174.021 174.600 0.105 0.000 1.083 158 S CA -0.992 57.195 58.200 -0.023 0.000 0.995 158 S CB 2.861 65.879 63.200 -0.304 0.000 1.058 158 S HN 0.836 nan 8.310 nan 0.000 0.488 159 K N 0.902 121.403 120.400 0.168 0.000 2.513 159 K HA 0.287 4.607 4.320 -0.001 0.000 0.251 159 K C -0.982 175.726 176.600 0.179 0.000 0.939 159 K CA -0.245 56.143 56.287 0.169 0.000 0.793 159 K CB 1.139 33.720 32.500 0.134 0.000 1.241 159 K HN 0.877 nan 8.250 nan 0.000 0.431 160 E N 2.834 123.123 120.200 0.148 0.000 2.238 160 E HA -0.288 4.062 4.350 -0.001 0.000 0.219 160 E C -0.718 175.961 176.600 0.133 0.000 1.275 160 E CA 0.919 57.393 56.400 0.122 0.000 0.714 160 E CB -1.176 28.579 29.700 0.092 0.000 1.154 160 E HN 0.878 nan 8.360 nan 0.000 0.363 161 N N -1.605 117.219 118.700 0.207 0.000 2.828 161 N HA -0.196 4.544 4.740 -0.001 0.000 0.248 161 N C -0.775 174.852 175.510 0.195 0.000 1.044 161 N CA 1.810 55.006 53.050 0.243 0.000 0.851 161 N CB -0.536 38.009 38.487 0.096 0.000 1.136 161 N HN 0.393 nan 8.380 nan 0.000 0.572 162 K N 0.424 120.899 120.400 0.125 0.000 2.123 162 K HA 0.508 4.828 4.320 -0.001 0.000 0.259 162 K C -0.343 176.154 176.600 -0.172 0.000 0.960 162 K CA -0.624 55.626 56.287 -0.062 0.000 0.872 162 K CB 1.962 34.397 32.500 -0.109 0.000 1.079 162 K HN 0.025 nan 8.250 nan 0.000 0.440 163 L N 3.774 124.749 121.223 -0.413 0.000 2.333 163 L HA 0.421 4.761 4.340 -0.001 0.000 0.280 163 L C -1.585 174.860 176.870 -0.709 0.000 1.004 163 L CA -0.851 53.718 54.840 -0.451 0.000 0.820 163 L CB 0.820 42.672 42.059 -0.345 0.000 1.247 163 L HN 0.622 nan 8.230 nan 0.000 0.416 164 Y N 4.008 124.052 120.300 -0.427 0.000 2.328 164 Y HA 0.403 4.952 4.550 -0.001 0.000 0.336 164 Y C -0.368 175.505 175.900 -0.046 0.000 0.960 164 Y CA -0.442 57.480 58.100 -0.296 0.000 1.134 164 Y CB 1.647 39.879 38.460 -0.381 0.000 1.166 164 Y HN 0.332 nan 8.280 nan 0.000 0.464 165 F N 2.964 122.940 119.950 0.043 0.000 2.415 165 F HA 0.464 4.991 4.527 -0.001 0.000 0.348 165 F C 0.224 176.071 175.800 0.078 0.000 1.119 165 F CA -0.655 57.364 58.000 0.032 0.000 1.069 165 F CB 1.216 40.195 39.000 -0.035 0.000 1.124 165 F HN 0.431 nan 8.300 nan 0.000 0.472 166 E N 2.039 122.404 120.200 0.276 0.000 2.343 166 E HA 0.556 4.906 4.350 -0.001 0.000 0.270 166 E C -1.474 175.181 176.600 0.090 0.000 0.895 166 E CA -0.971 55.533 56.400 0.173 0.000 0.767 166 E CB 3.496 33.300 29.700 0.173 0.000 1.248 166 E HN 0.222 nan 8.360 nan 0.000 0.440 167 V N 3.312 123.261 119.914 0.058 0.000 2.419 167 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 167 V C -0.576 175.529 176.094 0.018 0.000 1.017 167 V CA -0.499 61.816 62.300 0.025 0.000 0.844 167 V CB 1.072 32.900 31.823 0.009 0.000 1.011 167 V HN 0.535 nan 8.190 nan 0.000 0.429 168 I N 4.237 124.813 120.570 0.010 0.000 2.331 168 I HA 0.727 4.897 4.170 -0.001 0.000 0.292 168 I C 0.864 176.980 176.117 -0.003 0.000 0.998 168 I CA 0.312 61.613 61.300 0.001 0.000 1.267 168 I CB 1.535 39.531 38.000 -0.008 0.000 1.386 168 I HN 0.686 nan 8.210 nan 0.000 0.476 169 G N 2.948 111.746 108.800 -0.003 0.000 2.642 169 G HA2 0.230 4.190 3.960 -0.001 0.000 0.293 169 G HA3 0.230 4.190 3.960 -0.001 0.000 0.293 169 G C -0.229 174.668 174.900 -0.005 0.000 1.341 169 G CA -0.331 44.766 45.100 -0.005 0.000 0.916 169 G HN 0.593 nan 8.290 nan 0.000 0.474 170 D N -0.305 120.091 120.400 -0.006 0.000 2.219 170 D HA -0.010 4.630 4.640 -0.001 0.000 0.205 170 D C 2.170 178.467 176.300 -0.005 0.000 0.970 170 D CA 0.904 54.900 54.000 -0.006 0.000 0.851 170 D CB 0.182 40.978 40.800 -0.006 0.000 0.943 170 D HN 0.225 nan 8.370 nan 0.000 0.488 171 L N -1.087 120.134 121.223 -0.004 0.000 2.556 171 L HA 0.235 4.575 4.340 -0.001 0.000 0.226 171 L C 0.412 177.281 176.870 -0.002 0.000 1.089 171 L CA -0.050 54.788 54.840 -0.003 0.000 0.864 171 L CB 0.334 42.390 42.059 -0.004 0.000 1.067 171 L HN 0.015 nan 8.230 nan 0.000 0.477 172 S N -2.268 113.432 115.700 -0.001 0.000 2.595 172 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 172 S C -0.765 173.837 174.600 0.004 0.000 1.145 172 S CA -0.600 57.601 58.200 0.002 0.000 0.825 172 S CB 2.301 65.502 63.200 0.002 0.000 1.107 172 S HN -0.120 nan 8.310 nan 0.000 0.461 173 T N 0.379 114.938 114.554 0.009 0.000 2.928 173 T HA 0.728 5.078 4.350 -0.001 0.000 0.296 173 T C -0.372 174.343 174.700 0.025 0.000 1.000 173 T CA 0.017 62.126 62.100 0.015 0.000 0.989 173 T CB 0.956 69.833 68.868 0.014 0.000 1.005 173 T HN 1.511 nan 8.240 nan 0.000 0.442 174 A N 4.387 127.225 122.820 0.030 0.000 2.310 174 A HA 0.805 5.124 4.320 -0.001 0.000 0.299 174 A C -0.160 177.465 177.584 0.069 0.000 1.147 174 A CA -0.588 51.473 52.037 0.040 0.000 0.818 174 A CB 0.719 19.737 19.000 0.030 0.000 1.096 174 A HN 0.819 nan 8.150 nan 0.000 0.495 175 K N 1.371 121.819 120.400 0.081 0.000 2.535 175 K HA 0.578 4.898 4.320 -0.001 0.000 0.251 175 K C -2.054 174.612 176.600 0.110 0.000 0.942 175 K CA -0.405 55.957 56.287 0.125 0.000 0.798 175 K CB 2.214 34.788 32.500 0.124 0.000 1.267 175 K HN 0.470 nan 8.250 nan 0.000 0.434 176 V N 2.912 122.901 119.914 0.125 0.000 2.482 176 V HA 0.276 4.395 4.120 -0.001 0.000 0.295 176 V C -0.671 175.371 176.094 -0.086 0.000 1.026 176 V CA -0.869 61.450 62.300 0.031 0.000 0.856 176 V CB 1.556 33.397 31.823 0.030 0.000 1.001 176 V HN 0.786 nan 8.190 nan 0.000 0.424 177 E N 4.941 125.047 120.200 -0.157 0.000 2.167 177 E HA 0.553 4.903 4.350 -0.001 0.000 0.284 177 E C -1.282 175.089 176.600 -0.383 0.000 1.016 177 E CA -0.441 55.703 56.400 -0.427 0.000 0.817 177 E CB 0.920 30.439 29.700 -0.301 0.000 1.080 177 E HN 0.609 nan 8.360 nan 0.000 0.397 178 L N 3.268 124.191 121.223 -0.500 0.000 2.317 178 L HA 0.557 4.897 4.340 -0.001 0.000 0.281 178 L C -0.259 176.427 176.870 -0.306 0.000 1.024 178 L CA -0.625 54.001 54.840 -0.357 0.000 0.810 178 L CB 1.814 43.631 42.059 -0.403 0.000 1.240 178 L HN 0.521 nan 8.230 nan 0.000 0.427 179 S N -1.054 114.531 115.700 -0.191 0.000 2.615 179 S HA 0.310 4.779 4.470 -0.001 0.000 0.269 179 S C 0.580 175.130 174.600 -0.084 0.000 1.161 179 S CA -0.362 57.760 58.200 -0.130 0.000 0.817 179 S CB 1.940 65.064 63.200 -0.126 0.000 1.131 179 S HN 0.755 nan 8.310 nan 0.000 0.467 180 T N 0.543 115.062 114.554 -0.058 0.000 2.698 180 T HA -0.127 4.223 4.350 -0.001 0.000 0.260 180 T C 1.290 175.965 174.700 -0.042 0.000 1.044 180 T CA 1.814 63.886 62.100 -0.046 0.000 1.149 180 T CB -0.854 67.992 68.868 -0.037 0.000 0.864 180 T HN 0.735 nan 8.240 nan 0.000 0.419 181 D N 1.692 122.069 120.400 -0.037 0.000 2.144 181 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 181 D C 1.888 178.166 176.300 -0.036 0.000 0.984 181 D CA 0.929 54.911 54.000 -0.031 0.000 0.834 181 D CB -1.128 39.658 40.800 -0.023 0.000 0.955 181 D HN 0.271 nan 8.370 nan 0.000 0.465 182 N N 0.487 119.158 118.700 -0.049 0.000 2.187 182 N HA -0.183 4.557 4.740 -0.001 0.000 0.194 182 N C 1.503 176.984 175.510 -0.048 0.000 1.002 182 N CA 2.897 55.913 53.050 -0.056 0.000 0.882 182 N CB -0.440 37.995 38.487 -0.087 0.000 1.003 182 N HN 0.514 nan 8.380 nan 0.000 0.443 183 G N -2.834 105.939 108.800 -0.046 0.000 2.199 183 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 183 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 183 G C 1.042 175.917 174.900 -0.042 0.000 0.982 183 G CA 1.187 46.264 45.100 -0.038 0.000 0.632 183 G HN 0.519 nan 8.290 nan 0.000 0.529 184 T N -1.771 112.749 114.554 -0.056 0.000 3.014 184 T HA 0.504 4.853 4.350 -0.001 0.000 0.263 184 T C 0.789 175.454 174.700 -0.058 0.000 1.078 184 T CA 0.872 62.937 62.100 -0.058 0.000 1.135 184 T CB 0.446 69.264 68.868 -0.084 0.000 0.895 184 T HN 0.266 nan 8.240 nan 0.000 0.480 185 L N 1.171 122.354 121.223 -0.066 0.000 2.317 185 L HA 0.518 4.858 4.340 -0.001 0.000 0.281 185 L C 0.948 177.786 176.870 -0.054 0.000 1.024 185 L CA -0.842 53.961 54.840 -0.062 0.000 0.810 185 L CB 1.425 43.444 42.059 -0.067 0.000 1.240 185 L HN 0.069 nan 8.230 nan 0.000 0.427 186 L N 1.211 122.401 121.223 -0.055 0.000 2.095 186 L HA 0.084 4.424 4.340 -0.001 0.000 0.204 186 L C 0.389 177.224 176.870 -0.059 0.000 1.080 186 L CA 1.000 55.809 54.840 -0.052 0.000 0.759 186 L CB 0.164 42.192 42.059 -0.051 0.000 0.914 186 L HN 0.649 nan 8.230 nan 0.000 0.439 187 E N -2.217 117.938 120.200 -0.075 0.000 2.430 187 E HA 0.715 5.065 4.350 -0.001 0.000 0.279 187 E C -1.511 175.023 176.600 -0.111 0.000 1.003 187 E CA -0.601 55.746 56.400 -0.088 0.000 0.801 187 E CB 2.605 32.247 29.700 -0.097 0.000 1.313 187 E HN 0.001 nan 8.360 nan 0.000 0.459 188 A N 1.080 123.818 122.820 -0.136 0.000 2.530 188 A HA 0.637 4.956 4.320 -0.001 0.000 0.297 188 A C -1.346 176.070 177.584 -0.280 0.000 1.059 188 A CA -0.462 51.452 52.037 -0.206 0.000 0.782 188 A CB 1.076 20.061 19.000 -0.025 0.000 1.301 188 A HN 0.577 nan 8.150 nan 0.000 0.394 189 S N 0.651 116.021 115.700 -0.550 0.000 2.588 189 S HA 1.017 5.486 4.470 -0.001 0.000 0.269 189 S C -0.028 174.194 174.600 -0.631 0.000 1.157 189 S CA 0.079 58.023 58.200 -0.427 0.000 0.824 189 S CB 1.167 64.233 63.200 -0.223 0.000 1.126 189 S HN 2.872 nan 8.310 nan 0.000 0.464 190 G N 0.075 108.722 108.800 -0.256 0.000 2.315 190 G HA2 0.545 4.505 3.960 -0.001 0.000 0.296 190 G HA3 0.545 4.505 3.960 -0.001 0.000 0.296 190 G C -0.334 174.642 174.900 0.127 0.000 1.289 190 G CA -0.109 44.941 45.100 -0.084 0.000 0.996 190 G HN 1.742 nan 8.290 nan 0.000 0.487 191 A N -0.846 122.077 122.820 0.171 0.000 2.259 191 A HA 0.647 4.967 4.320 -0.001 0.000 0.278 191 A C -0.265 177.440 177.584 0.202 0.000 1.107 191 A CA 0.083 52.210 52.037 0.151 0.000 0.828 191 A CB 0.294 19.347 19.000 0.088 0.000 1.111 191 A HN 0.595 nan 8.150 nan 0.000 0.498 192 D N 0.855 121.337 120.400 0.138 0.000 2.453 192 D HA 0.404 5.044 4.640 -0.001 0.000 0.223 192 D C -0.042 176.318 176.300 0.100 0.000 1.183 192 D CA 0.295 54.372 54.000 0.129 0.000 0.933 192 D CB 0.438 41.309 40.800 0.118 0.000 1.038 192 D HN 0.442 nan 8.370 nan 0.000 0.513 193 V N -0.373 119.586 119.914 0.075 0.000 2.919 193 V HA 0.907 5.027 4.120 -0.001 0.000 0.316 193 V C 0.001 176.226 176.094 0.219 0.000 1.077 193 V CA -1.021 61.315 62.300 0.060 0.000 0.977 193 V CB 2.075 33.843 31.823 -0.093 0.000 1.039 193 V HN 0.376 nan 8.190 nan 0.000 0.441 194 S N 0.938 116.782 115.700 0.240 0.000 2.549 194 S HA 0.892 5.362 4.470 -0.001 0.000 0.280 194 S C -0.659 174.102 174.600 0.269 0.000 1.109 194 S CA -0.369 58.032 58.200 0.334 0.000 0.905 194 S CB 1.814 65.114 63.200 0.167 0.000 1.081 194 S HN 1.436 nan 8.310 nan 0.000 0.477 195 S N 0.365 116.230 115.700 0.274 0.000 2.656 195 S HA 0.907 5.376 4.470 -0.001 0.000 0.273 195 S C -1.514 173.035 174.600 -0.085 0.000 1.168 195 S CA -0.324 57.925 58.200 0.083 0.000 0.817 195 S CB 1.489 64.811 63.200 0.204 0.000 1.146 195 S HN 1.635 nan 8.310 nan 0.000 0.475 196 S N 0.622 116.106 115.700 -0.360 0.000 2.564 196 S HA 0.871 5.340 4.470 -0.001 0.000 0.274 196 S C -1.978 172.273 174.600 -0.581 0.000 1.124 196 S CA -0.623 57.396 58.200 -0.303 0.000 0.869 196 S CB 1.211 64.344 63.200 -0.112 0.000 1.105 196 S HN 0.642 nan 8.310 nan 0.000 0.472 197 Y N -0.309 120.035 120.300 0.074 0.000 2.562 197 Y HA 0.676 5.226 4.550 -0.001 0.000 0.345 197 Y C 1.000 176.961 175.900 0.103 0.000 1.045 197 Y CA -0.669 57.496 58.100 0.109 0.000 1.028 197 Y CB 1.529 40.056 38.460 0.111 0.000 1.297 197 Y HN 1.086 nan 8.280 nan 0.000 0.463 201 Y N 0.695 121.059 120.300 0.106 0.000 2.263 201 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 201 Y C 2.341 178.372 175.900 0.217 0.000 1.130 201 Y CA 1.082 59.321 58.100 0.231 0.000 1.179 201 Y CB 0.234 38.872 38.460 0.296 0.000 0.998 201 Y HN -0.042 nan 8.280 nan 0.000 0.532 202 V N -0.208 119.860 119.914 0.256 0.000 2.626 202 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 202 V C 2.378 178.538 176.094 0.110 0.000 1.067 202 V CA 1.459 63.853 62.300 0.158 0.000 1.081 202 V CB -1.062 30.794 31.823 0.054 0.000 0.686 202 V HN 0.459 nan 8.190 nan 0.000 0.468 203 A N 0.640 123.488 122.820 0.047 0.000 1.855 203 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 203 A C 2.051 179.646 177.584 0.018 0.000 1.191 203 A CA 1.702 53.735 52.037 -0.007 0.000 0.613 203 A CB -0.749 18.221 19.000 -0.050 0.000 0.829 203 A HN 0.539 nan 8.150 nan 0.000 0.442 204 N N -0.078 118.629 118.700 0.011 0.000 2.187 204 N HA -0.166 4.574 4.740 -0.001 0.000 0.194 204 N C 1.557 177.070 175.510 0.005 0.000 1.002 204 N CA 1.893 54.919 53.050 -0.040 0.000 0.882 204 N CB -0.878 37.471 38.487 -0.230 0.000 1.003 204 N HN 0.498 nan 8.380 nan 0.000 0.443 205 T N 0.106 114.682 114.554 0.037 0.000 2.915 205 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 205 T C 1.827 176.528 174.700 0.000 0.000 1.071 205 T CA 1.108 63.138 62.100 -0.116 0.000 1.132 205 T CB -0.304 68.572 68.868 0.014 0.000 0.878 205 T HN 0.296 nan 8.240 nan 0.000 0.479 206 T N 1.518 116.135 114.554 0.104 0.000 2.721 206 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 206 T C 1.162 175.904 174.700 0.070 0.000 1.038 206 T CA 1.131 63.313 62.100 0.137 0.000 1.145 206 T CB -0.132 68.765 68.868 0.049 0.000 0.858 206 T HN 0.440 nan 8.240 nan 0.000 0.459 210 R N 0.490 120.899 120.500 -0.151 0.000 2.236 210 R HA 0.190 4.529 4.340 -0.001 0.000 0.208 210 R C 1.534 177.799 176.300 -0.060 0.000 1.036 210 R CA 1.184 57.147 56.100 -0.228 0.000 1.001 210 R CB 0.335 30.215 30.300 -0.699 0.000 0.896 210 R HN 0.188 nan 8.270 nan 0.000 0.464 211 A N 0.411 123.234 122.820 0.004 0.000 2.259 211 A HA 0.118 4.438 4.320 -0.001 0.000 0.213 211 A C 0.472 178.108 177.584 0.087 0.000 1.209 211 A CA 0.075 52.153 52.037 0.068 0.000 0.910 211 A CB 0.506 19.549 19.000 0.071 0.000 0.946 211 A HN 0.214 nan 8.150 nan 0.000 0.497 212 S N -0.959 114.798 115.700 0.095 0.000 2.546 212 S HA 0.573 5.043 4.470 -0.001 0.000 0.274 212 S C -0.831 173.832 174.600 0.104 0.000 1.121 212 S CA -0.579 57.696 58.200 0.125 0.000 0.887 212 S CB 1.820 65.151 63.200 0.217 0.000 1.094 212 S HN 0.016 nan 8.310 nan 0.000 0.474 213 D N 0.915 121.360 120.400 0.074 0.000 2.379 213 D HA 0.250 4.890 4.640 -0.001 0.000 0.218 213 D C 0.752 177.074 176.300 0.037 0.000 1.006 213 D CA 0.636 54.666 54.000 0.050 0.000 0.893 213 D CB 0.633 41.451 40.800 0.030 0.000 1.019 213 D HN 0.475 nan 8.370 nan 0.000 0.503 217 L N 3.472 124.416 121.223 -0.465 0.000 2.356 217 L HA 0.592 4.932 4.340 -0.001 0.000 0.277 217 L C -1.774 174.868 176.870 -0.380 0.000 0.996 217 L CA -0.534 54.125 54.840 -0.302 0.000 0.822 217 L CB 0.670 42.667 42.059 -0.104 0.000 1.256 217 L HN 0.635 nan 8.230 nan 0.000 0.413 218 Y N 5.751 125.995 120.300 -0.094 0.000 2.477 218 Y HA 0.681 5.230 4.550 -0.000 0.000 0.347 218 Y C -0.015 175.990 175.900 0.176 0.000 0.981 218 Y CA -0.626 57.390 58.100 -0.139 0.000 1.033 218 Y CB 2.018 39.883 38.460 -0.992 0.000 1.245 218 Y HN 0.588 nan 8.280 nan 0.000 0.455 219 F N -0.956 119.215 119.950 0.368 0.000 3.122 219 F HA 0.957 5.484 4.527 -0.000 0.000 0.325 219 F C -0.647 175.489 175.800 0.561 0.000 1.162 219 F CA -0.983 57.323 58.000 0.510 0.000 0.876 219 F CB 1.340 40.580 39.000 0.401 0.000 1.429 219 F HN 0.739 nan 8.300 nan 0.000 0.484 220 G N 0.062 108.989 108.800 0.212 0.000 2.328 220 G HA2 0.427 4.387 3.960 -0.001 0.000 0.295 220 G HA3 0.427 4.387 3.960 -0.001 0.000 0.295 220 G C -1.928 173.072 174.900 0.168 0.000 1.413 220 G CA -0.747 44.330 45.100 -0.038 0.000 0.817 220 G HN 0.751 nan 8.290 nan 0.000 0.546 221 S N 0.498 116.251 115.700 0.088 0.000 2.509 221 S HA 0.290 4.760 4.470 -0.001 0.000 0.287 221 S C 0.740 175.391 174.600 0.086 0.000 1.248 221 S CA 0.683 58.941 58.200 0.098 0.000 1.089 221 S CB 0.831 64.067 63.200 0.060 0.000 0.900 221 S HN 0.859 nan 8.310 nan 0.000 0.496 222 Q N 0.069 119.919 119.800 0.084 0.000 2.475 222 Q HA -0.206 4.134 4.340 -0.001 0.000 0.280 222 Q C -0.443 175.615 176.000 0.097 0.000 1.234 222 Q CA 1.140 56.981 55.803 0.064 0.000 0.873 222 Q CB -1.758 27.001 28.738 0.035 0.000 1.256 222 Q HN 0.822 nan 8.270 nan 0.000 0.475 223 I N -5.873 114.804 120.570 0.178 0.000 3.145 223 I HA 0.852 5.022 4.170 -0.001 0.000 0.313 223 I C -2.407 173.969 176.117 0.430 0.000 1.122 223 I CA -3.194 58.237 61.300 0.218 0.000 0.987 223 I CB 2.404 40.475 38.000 0.119 0.000 1.236 223 I HN -0.283 nan 8.210 nan 0.000 0.453 224 P HA 0.153 nan 4.420 nan 0.000 0.269 224 P C -0.870 176.822 177.300 0.653 0.000 1.215 224 P CA -0.131 63.316 63.100 0.577 0.000 0.780 224 P CB 0.529 32.529 31.700 0.500 0.000 0.898 225 L N 2.795 124.191 121.223 0.289 0.000 2.278 225 L HA 0.255 4.595 4.340 -0.001 0.000 0.287 225 L C 0.566 177.453 176.870 0.029 0.000 1.072 225 L CA -0.487 54.322 54.840 -0.052 0.000 0.819 225 L CB 0.217 41.753 42.059 -0.871 0.000 1.176 225 L HN 0.302 nan 8.230 nan 0.000 0.435 226 K N 6.224 126.604 120.400 -0.033 0.000 2.234 226 K HA 0.491 4.810 4.320 -0.001 0.000 0.277 226 K C -1.352 175.145 176.600 -0.173 0.000 1.038 226 K CA -0.572 55.589 56.287 -0.211 0.000 0.888 226 K CB 0.840 33.054 32.500 -0.477 0.000 1.091 226 K HN 0.575 nan 8.250 nan 0.000 0.467 227 L N 4.804 125.909 121.223 -0.196 0.000 2.280 227 L HA 0.484 4.824 4.340 -0.001 0.000 0.287 227 L C 0.218 176.946 176.870 -0.237 0.000 1.023 227 L CA -0.879 53.798 54.840 -0.273 0.000 0.819 227 L CB 1.348 43.252 42.059 -0.257 0.000 1.212 227 L HN 0.450 nan 8.230 nan 0.000 0.420 228 R N 3.120 123.422 120.500 -0.330 0.000 2.295 228 R HA 0.437 4.777 4.340 -0.001 0.000 0.324 228 R C -1.498 174.617 176.300 -0.309 0.000 0.968 228 R CA -0.561 55.435 56.100 -0.173 0.000 0.837 228 R CB 1.093 31.343 30.300 -0.084 0.000 1.133 228 R HN 0.336 nan 8.270 nan 0.000 0.450 229 F N 3.427 123.385 119.950 0.013 0.000 2.308 229 F HA 0.336 4.862 4.527 -0.001 0.000 0.370 229 F C 1.022 176.852 175.800 0.050 0.000 1.100 229 F CA -0.554 57.455 58.000 0.015 0.000 1.108 229 F CB 0.980 40.012 39.000 0.053 0.000 1.293 229 F HN 0.122 nan 8.300 nan 0.000 0.478 230 K N 4.350 124.833 120.400 0.139 0.000 2.447 230 K HA 0.281 4.601 4.320 -0.001 0.000 0.281 230 K C -0.622 176.059 176.600 0.134 0.000 1.031 230 K CA 0.088 56.450 56.287 0.124 0.000 1.019 230 K CB 0.442 32.980 32.500 0.063 0.000 0.918 230 K HN 0.628 nan 8.250 nan 0.000 0.476 231 L N 5.835 127.127 121.223 0.115 0.000 2.322 231 L HA 0.453 4.793 4.340 -0.001 0.000 0.269 231 L C -2.029 174.892 176.870 0.086 0.000 1.012 231 L CA -2.785 52.108 54.840 0.089 0.000 0.815 231 L CB 1.361 43.424 42.059 0.007 0.000 1.295 231 L HN 0.541 nan 8.230 nan 0.000 0.438 232 P HA -0.135 nan 4.420 nan 0.000 0.263 232 P C -0.485 176.858 177.300 0.072 0.000 1.162 232 P CA 0.453 63.602 63.100 0.081 0.000 0.758 232 P CB 0.152 31.890 31.700 0.064 0.000 0.773 233 Q N 1.893 121.707 119.800 0.023 0.000 2.460 233 Q HA -0.241 4.099 4.340 -0.001 0.000 0.311 233 Q C 0.181 176.181 176.000 0.001 0.000 1.396 233 Q CA 1.120 56.926 55.803 0.005 0.000 0.838 233 Q CB -1.726 27.001 28.738 -0.019 0.000 1.140 233 Q HN 0.587 nan 8.270 nan 0.000 0.415 234 E N -3.421 116.800 120.200 0.034 0.000 3.170 234 E HA -0.211 4.138 4.350 -0.001 0.000 0.284 234 E C 0.530 177.170 176.600 0.067 0.000 0.967 234 E CA 1.271 57.717 56.400 0.076 0.000 0.919 234 E CB -1.298 28.461 29.700 0.099 0.000 1.469 234 E HN 0.716 nan 8.360 nan 0.000 0.444 235 G N -0.265 108.507 108.800 -0.047 0.000 2.606 235 G HA2 0.430 4.389 3.960 -0.001 0.000 0.252 235 G HA3 0.430 4.389 3.960 -0.001 0.000 0.252 235 G C -0.319 174.605 174.900 0.040 0.000 1.206 235 G CA 0.164 45.144 45.100 -0.201 0.000 0.861 235 G HN 0.324 nan 8.290 nan 0.000 0.561 236 Y N -2.441 117.851 120.300 -0.014 0.000 2.552 236 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 236 Y C -0.180 175.726 175.900 0.009 0.000 1.094 236 Y CA -1.625 56.498 58.100 0.038 0.000 1.028 236 Y CB 1.155 39.656 38.460 0.068 0.000 1.321 236 Y HN 0.761 nan 8.280 nan 0.000 0.456 237 G N 2.355 111.305 108.800 0.250 0.000 2.788 237 G HA2 0.447 4.406 3.960 -0.001 0.000 0.327 237 G HA3 0.447 4.406 3.960 -0.001 0.000 0.327 237 G C -1.567 173.434 174.900 0.170 0.000 1.249 237 G CA -0.607 44.556 45.100 0.105 0.000 1.063 237 G HN 0.553 nan 8.290 nan 0.000 0.497 238 D N 1.411 121.794 120.400 -0.028 0.000 2.225 238 D HA 0.451 5.090 4.640 -0.001 0.000 0.248 238 D C -0.597 175.313 176.300 -0.651 0.000 1.096 238 D CA 0.258 54.108 54.000 -0.250 0.000 0.863 238 D CB 1.440 42.047 40.800 -0.322 0.000 1.156 238 D HN 0.191 nan 8.370 nan 0.000 0.450 239 F N 1.888 121.641 119.950 -0.329 0.000 2.477 239 F HA 0.315 4.842 4.527 -0.000 0.000 0.335 239 F C -0.458 175.111 175.800 -0.386 0.000 1.130 239 F CA -0.926 56.874 58.000 -0.334 0.000 0.948 239 F CB 1.075 39.965 39.000 -0.182 0.000 1.154 239 F HN 0.204 nan 8.300 nan 0.000 0.439 240 Y N 4.726 125.041 120.300 0.024 0.000 2.369 240 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 240 Y C -0.115 175.849 175.900 0.107 0.000 0.961 240 Y CA -1.086 57.080 58.100 0.111 0.000 1.186 240 Y CB 1.377 39.976 38.460 0.232 0.000 1.139 240 Y HN 0.466 nan 8.280 nan 0.000 0.494 241 I N 2.168 122.870 120.570 0.219 0.000 2.433 241 I HA 0.868 5.038 4.170 -0.001 0.000 0.292 241 I C -0.404 175.892 176.117 0.298 0.000 1.001 241 I CA -0.605 60.801 61.300 0.177 0.000 1.119 241 I CB 1.168 39.241 38.000 0.122 0.000 1.289 241 I HN 0.544 nan 8.210 nan 0.000 0.438 242 A N 8.442 131.433 122.820 0.286 0.000 2.351 242 A HA 0.712 5.032 4.320 -0.001 0.000 0.257 242 A C -2.340 175.493 177.584 0.415 0.000 1.087 242 A CA -1.151 51.075 52.037 0.316 0.000 0.798 242 A CB -0.609 18.500 19.000 0.182 0.000 1.033 242 A HN 0.713 nan 8.150 nan 0.000 0.488 243 P HA 0.332 nan 4.420 nan 0.000 0.286 243 P C -0.426 176.883 177.300 0.015 0.000 1.293 243 P CA -0.145 62.971 63.100 0.026 0.000 0.770 243 P CB 0.702 32.407 31.700 0.009 0.000 1.206 244 R N 0.000 120.454 120.500 -0.077 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 244 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 244 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535