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 3k75_1_D DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSENDENEY PHRRIDIRLI PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSEHHH 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.294 176.300 -0.009 0.000 2.045 91 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 91 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 92 D N -0.894 119.506 120.400 -0.000 0.000 2.443 92 D HA 0.441 5.053 4.640 -0.047 0.000 0.239 92 D C 1.309 177.612 176.300 0.006 0.000 1.136 92 D CA 0.982 54.985 54.000 0.005 0.000 0.879 92 D CB 0.371 41.178 40.800 0.012 0.000 1.195 92 D HN 0.562 nan 8.370 nan 0.000 0.443 93 T N 0.634 115.191 114.554 0.006 0.000 2.746 93 T HA -0.140 4.182 4.350 -0.047 0.000 0.267 93 T C 2.456 177.168 174.700 0.019 0.000 1.039 93 T CA 1.901 64.005 62.100 0.007 0.000 1.142 93 T CB -0.103 68.769 68.868 0.006 0.000 0.866 93 T HN 0.543 nan 8.240 nan 0.000 0.444 94 S N 1.464 117.178 115.700 0.023 0.000 2.423 94 S HA -0.054 4.388 4.470 -0.047 0.000 0.231 94 S C 2.412 177.040 174.600 0.047 0.000 1.014 94 S CA 0.811 59.031 58.200 0.033 0.000 0.965 94 S CB -0.266 62.951 63.200 0.028 0.000 0.785 94 S HN 0.428 nan 8.310 nan 0.000 0.495 95 S N 1.877 117.602 115.700 0.042 0.000 2.368 95 S HA -0.032 4.410 4.470 -0.047 0.000 0.224 95 S C 2.150 176.797 174.600 0.079 0.000 1.029 95 S CA 0.945 59.179 58.200 0.058 0.000 0.988 95 S CB -0.387 62.837 63.200 0.040 0.000 0.838 95 S HN 0.465 nan 8.310 nan 0.000 0.462 96 S N 1.314 117.040 115.700 0.044 0.000 2.368 96 S HA 0.022 4.463 4.470 -0.047 0.000 0.225 96 S C 1.790 176.449 174.600 0.099 0.000 1.030 96 S CA 0.783 59.001 58.200 0.031 0.000 0.999 96 S CB -0.305 62.884 63.200 -0.018 0.000 0.844 96 S HN 0.346 nan 8.310 nan 0.000 0.459 97 I N 2.415 123.034 120.570 0.082 0.000 2.202 97 I HA -0.133 4.009 4.170 -0.047 0.000 0.242 97 I C 1.833 178.022 176.117 0.119 0.000 1.091 97 I CA 1.078 62.431 61.300 0.089 0.000 1.368 97 I CB -1.355 36.679 38.000 0.057 0.000 1.058 97 I HN 0.294 nan 8.210 nan 0.000 0.410 98 N N 1.081 119.848 118.700 0.113 0.000 2.192 98 N HA -0.247 4.465 4.740 -0.047 0.000 0.188 98 N C 1.820 177.415 175.510 0.142 0.000 1.013 98 N CA 1.302 54.416 53.050 0.106 0.000 0.863 98 N CB -0.756 37.786 38.487 0.092 0.000 0.990 98 N HN 0.363 nan 8.380 nan 0.000 0.430 99 F N 1.610 121.584 119.950 0.041 0.000 2.084 99 F HA -0.036 4.464 4.527 -0.045 0.000 0.296 99 F C 2.130 177.967 175.800 0.061 0.000 1.111 99 F CA 0.958 58.990 58.000 0.054 0.000 1.224 99 F CB -0.250 38.764 39.000 0.024 0.000 0.991 99 F HN -0.110 nan 8.300 nan 0.000 0.471 100 L N -0.209 121.245 121.223 0.385 0.000 2.079 100 L HA -0.247 4.064 4.340 -0.047 0.000 0.210 100 L C 2.318 179.246 176.870 0.097 0.000 1.081 100 L CA 1.725 56.713 54.840 0.247 0.000 0.752 100 L CB -1.148 41.024 42.059 0.187 0.000 0.896 100 L HN 0.168 nan 8.230 nan 0.000 0.433 101 T N -0.615 113.985 114.554 0.076 0.000 2.849 101 T HA -0.177 4.145 4.350 -0.047 0.000 0.270 101 T C 1.922 176.649 174.700 0.044 0.000 1.066 101 T CA 1.117 63.247 62.100 0.050 0.000 1.130 101 T CB -0.178 68.716 68.868 0.043 0.000 0.864 101 T HN 0.340 nan 8.240 nan 0.000 0.481 102 R N 0.639 121.151 120.500 0.019 0.000 2.189 102 R HA 0.045 4.357 4.340 -0.047 0.000 0.223 102 R C 0.625 177.019 176.300 0.157 0.000 1.092 102 R CA 0.237 56.358 56.100 0.035 0.000 0.989 102 R CB -0.339 29.938 30.300 -0.038 0.000 0.876 102 R HN 0.245 nan 8.270 nan 0.000 0.457 103 V N 1.678 121.718 119.914 0.210 0.000 2.655 103 V HA -0.040 4.052 4.120 -0.047 0.000 0.300 103 V C 0.836 177.049 176.094 0.199 0.000 1.044 103 V CA 0.113 62.587 62.300 0.289 0.000 1.095 103 V CB 1.330 33.271 31.823 0.196 0.000 0.952 103 V HN 0.128 nan 8.190 nan 0.000 0.485 104 T N 3.774 118.480 114.554 0.253 0.000 2.888 104 T HA 0.422 4.744 4.350 -0.047 0.000 0.301 104 T C 1.171 176.004 174.700 0.222 0.000 1.001 104 T CA 1.030 63.270 62.100 0.233 0.000 1.147 104 T CB 0.018 69.063 68.868 0.295 0.000 0.931 104 T HN 1.604 nan 8.240 nan 0.000 0.541 105 G N 4.246 113.062 108.800 0.026 0.000 2.175 105 G HA2 -0.182 3.750 3.960 -0.047 0.000 0.244 105 G HA3 -0.182 3.750 3.960 -0.047 0.000 0.244 105 G C 0.267 175.077 174.900 -0.151 0.000 0.982 105 G CA 0.057 44.954 45.100 -0.338 0.000 0.641 105 G HN 0.768 nan 8.290 nan 0.000 0.527 106 I N 2.612 123.164 120.570 -0.029 0.000 2.442 106 I HA 0.447 4.589 4.170 -0.047 0.000 0.279 106 I C 1.348 177.464 176.117 -0.002 0.000 1.081 106 I CA -0.272 61.026 61.300 -0.004 0.000 1.197 106 I CB 0.614 38.637 38.000 0.039 0.000 1.394 106 I HN 0.174 nan 8.210 nan 0.000 0.488 107 G N 5.603 114.390 108.800 -0.022 0.000 2.653 107 G HA2 0.184 4.115 3.960 -0.047 0.000 0.265 107 G HA3 0.184 4.115 3.960 -0.047 0.000 0.265 107 G C -1.791 173.114 174.900 0.007 0.000 1.237 107 G CA -0.824 44.271 45.100 -0.008 0.000 0.946 107 G HN 0.319 nan 8.290 nan 0.000 0.522 108 P HA -0.110 nan 4.420 nan 0.000 0.216 108 P C 2.214 179.523 177.300 0.015 0.000 1.150 108 P CA 1.612 64.723 63.100 0.018 0.000 0.837 108 P CB 0.157 31.867 31.700 0.018 0.000 0.786 109 S N -0.438 115.268 115.700 0.009 0.000 2.343 109 S HA -0.163 4.279 4.470 -0.047 0.000 0.219 109 S C 2.024 176.628 174.600 0.007 0.000 1.033 109 S CA 1.517 59.721 58.200 0.007 0.000 1.014 109 S CB -1.138 62.064 63.200 0.004 0.000 0.915 109 S HN 0.084 nan 8.310 nan 0.000 0.435 110 A N 0.898 123.720 122.820 0.004 0.000 2.070 110 A HA 0.278 4.570 4.320 -0.047 0.000 0.220 110 A C 2.317 179.909 177.584 0.013 0.000 1.159 110 A CA 1.680 53.721 52.037 0.005 0.000 0.656 110 A CB -1.031 17.968 19.000 -0.002 0.000 0.800 110 A HN 0.745 nan 8.150 nan 0.000 0.453 111 A N -0.413 122.419 122.820 0.019 0.000 1.968 111 A HA -0.042 4.250 4.320 -0.047 0.000 0.217 111 A C 2.214 179.814 177.584 0.027 0.000 1.169 111 A CA 1.221 53.277 52.037 0.032 0.000 0.638 111 A CB -0.328 18.697 19.000 0.042 0.000 0.812 111 A HN 0.505 nan 8.150 nan 0.000 0.446 112 R N -0.253 120.259 120.500 0.020 0.000 2.115 112 R HA -0.017 4.295 4.340 -0.047 0.000 0.226 112 R C 1.935 178.241 176.300 0.010 0.000 1.100 112 R CA 1.337 57.446 56.100 0.015 0.000 0.980 112 R CB -0.138 30.170 30.300 0.013 0.000 0.875 112 R HN 0.465 nan 8.270 nan 0.000 0.445 113 K N 0.333 120.739 120.400 0.009 0.000 2.211 113 K HA -0.068 4.224 4.320 -0.047 0.000 0.203 113 K C 1.861 178.463 176.600 0.004 0.000 1.050 113 K CA 0.905 57.195 56.287 0.005 0.000 0.945 113 K CB 0.054 32.556 32.500 0.005 0.000 0.732 113 K HN 0.144 nan 8.250 nan 0.000 0.451 114 L N 0.221 121.448 121.223 0.007 0.000 2.179 114 L HA -0.113 4.199 4.340 -0.047 0.000 0.208 114 L C 2.183 179.051 176.870 -0.002 0.000 1.096 114 L CA 0.458 55.300 54.840 0.003 0.000 0.779 114 L CB -0.259 41.807 42.059 0.012 0.000 0.922 114 L HN -0.054 nan 8.230 nan 0.000 0.443 115 V N -0.322 119.593 119.914 0.002 0.000 2.244 115 V HA -0.286 3.806 4.120 -0.047 0.000 0.244 115 V C 2.128 178.216 176.094 -0.009 0.000 1.042 115 V CA 1.899 64.196 62.300 -0.005 0.000 1.006 115 V CB -0.452 31.372 31.823 0.002 0.000 0.641 115 V HN 0.440 nan 8.190 nan 0.000 0.446 116 D N -0.095 120.303 120.400 -0.005 0.000 2.158 116 D HA -0.201 4.411 4.640 -0.047 0.000 0.197 116 D C 1.900 178.194 176.300 -0.009 0.000 0.995 116 D CA 1.391 55.388 54.000 -0.006 0.000 0.846 116 D CB -0.083 40.715 40.800 -0.003 0.000 0.941 116 D HN 0.571 nan 8.370 nan 0.000 0.456 117 E N -0.613 119.582 120.200 -0.009 0.000 2.494 117 E HA 0.154 4.476 4.350 -0.047 0.000 0.193 117 E C 1.119 177.709 176.600 -0.017 0.000 1.074 117 E CA 0.144 56.537 56.400 -0.012 0.000 0.867 117 E CB 0.373 30.067 29.700 -0.010 0.000 0.924 117 E HN 0.325 nan 8.360 nan 0.000 0.502 118 G N 1.540 110.328 108.800 -0.020 0.000 2.175 118 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.244 118 G HA3 -0.273 3.659 3.960 -0.047 0.000 0.244 118 G C 0.349 175.225 174.900 -0.039 0.000 0.982 118 G CA -0.196 44.887 45.100 -0.029 0.000 0.641 118 G HN 0.273 nan 8.290 nan 0.000 0.527 119 I N 1.160 121.710 120.570 -0.034 0.000 2.243 119 I HA 0.252 4.394 4.170 -0.047 0.000 0.297 119 I C 1.358 177.444 176.117 -0.052 0.000 1.161 119 I CA -0.070 61.205 61.300 -0.043 0.000 1.298 119 I CB 0.657 38.640 38.000 -0.028 0.000 1.475 119 I HN 0.065 nan 8.210 nan 0.000 0.561 120 K N 2.248 122.595 120.400 -0.088 0.000 2.276 120 K HA 0.067 4.359 4.320 -0.047 0.000 0.198 120 K C 1.036 177.486 176.600 -0.250 0.000 1.052 120 K CA 0.562 56.777 56.287 -0.120 0.000 0.984 120 K CB 0.375 32.804 32.500 -0.119 0.000 0.836 120 K HN 0.669 nan 8.250 nan 0.000 0.490 121 T N -1.866 112.512 114.554 -0.293 0.000 2.938 121 T HA 0.201 4.523 4.350 -0.047 0.000 0.285 121 T C 0.875 175.380 174.700 -0.324 0.000 1.028 121 T CA -0.897 60.891 62.100 -0.521 0.000 1.005 121 T CB 1.374 69.999 68.868 -0.404 0.000 1.157 121 T HN -0.080 nan 8.240 nan 0.000 0.550 122 L N 0.662 121.688 121.223 -0.328 0.000 2.046 122 L HA 0.111 4.423 4.340 -0.047 0.000 0.208 122 L C 2.576 179.377 176.870 -0.115 0.000 1.077 122 L CA 2.068 56.850 54.840 -0.097 0.000 0.747 122 L CB -1.268 40.771 42.059 -0.034 0.000 0.896 122 L HN 0.982 nan 8.230 nan 0.000 0.432 123 E N -0.709 119.416 120.200 -0.125 0.000 2.097 123 E HA -0.271 4.051 4.350 -0.047 0.000 0.196 123 E C 1.625 178.173 176.600 -0.087 0.000 1.000 123 E CA 1.656 58.000 56.400 -0.093 0.000 0.804 123 E CB 0.001 29.647 29.700 -0.090 0.000 0.740 123 E HN 0.594 nan 8.360 nan 0.000 0.454 124 D N 0.347 120.686 120.400 -0.102 0.000 2.097 124 D HA -0.128 4.484 4.640 -0.047 0.000 0.197 124 D C 2.154 178.415 176.300 -0.065 0.000 0.984 124 D CA 0.609 54.561 54.000 -0.081 0.000 0.826 124 D CB -0.277 40.470 40.800 -0.089 0.000 0.973 124 D HN 0.246 nan 8.370 nan 0.000 0.460 125 L N 0.582 121.765 121.223 -0.066 0.000 2.079 125 L HA -0.137 4.175 4.340 -0.047 0.000 0.210 125 L C 2.431 179.268 176.870 -0.054 0.000 1.081 125 L CA 1.103 55.914 54.840 -0.049 0.000 0.752 125 L CB -0.138 41.897 42.059 -0.039 0.000 0.896 125 L HN -0.040 nan 8.230 nan 0.000 0.433 126 R N -0.209 120.252 120.500 -0.065 0.000 2.280 126 R HA -0.088 4.224 4.340 -0.047 0.000 0.207 126 R C 1.576 177.842 176.300 -0.056 0.000 1.043 126 R CA 0.592 56.653 56.100 -0.065 0.000 1.006 126 R CB -0.010 30.249 30.300 -0.069 0.000 0.885 126 R HN 0.371 nan 8.270 nan 0.000 0.467 127 K N -0.062 120.308 120.400 -0.050 0.000 2.374 127 K HA 0.119 4.411 4.320 -0.047 0.000 0.196 127 K C 0.352 176.930 176.600 -0.037 0.000 1.023 127 K CA 0.140 56.401 56.287 -0.043 0.000 1.103 127 K CB 0.535 33.010 32.500 -0.041 0.000 0.848 127 K HN 0.080 nan 8.250 nan 0.000 0.528 128 N N 1.183 119.861 118.700 -0.038 0.000 2.588 128 N HA 0.061 4.773 4.740 -0.047 0.000 0.298 128 N C -0.142 175.351 175.510 -0.029 0.000 1.718 128 N CA 0.105 53.137 53.050 -0.030 0.000 0.888 128 N CB 1.062 39.532 38.487 -0.028 0.000 1.389 128 N HN 0.167 nan 8.380 nan 0.000 0.491 129 E N 0.734 120.913 120.200 -0.035 0.000 2.204 129 E HA -0.164 4.158 4.350 -0.047 0.000 0.195 129 E C 1.297 177.882 176.600 -0.026 0.000 0.990 129 E CA 0.952 57.329 56.400 -0.037 0.000 0.821 129 E CB 0.188 29.856 29.700 -0.054 0.000 0.750 129 E HN 0.451 nan 8.360 nan 0.000 0.477 130 D N 1.076 121.463 120.400 -0.021 0.000 2.263 130 D HA -0.196 4.416 4.640 -0.047 0.000 0.208 130 D C 1.162 177.459 176.300 -0.005 0.000 0.971 130 D CA 0.870 54.863 54.000 -0.012 0.000 0.867 130 D CB -0.113 40.680 40.800 -0.011 0.000 0.929 130 D HN 0.124 nan 8.370 nan 0.000 0.492 131 K N 0.005 120.401 120.400 -0.007 0.000 2.444 131 K HA 0.221 4.513 4.320 -0.047 0.000 0.193 131 K C 0.498 177.099 176.600 0.003 0.000 1.024 131 K CA 0.030 56.315 56.287 -0.003 0.000 1.077 131 K CB 0.771 33.268 32.500 -0.006 0.000 0.833 131 K HN 0.244 nan 8.250 nan 0.000 0.517 132 L N 1.805 123.030 121.223 0.004 0.000 2.342 132 L HA 0.239 4.551 4.340 -0.047 0.000 0.271 132 L C 0.042 176.928 176.870 0.027 0.000 1.008 132 L CA -1.321 53.527 54.840 0.014 0.000 0.818 132 L CB 1.332 43.397 42.059 0.009 0.000 1.296 132 L HN 0.067 nan 8.230 nan 0.000 0.427 133 N N -1.052 117.676 118.700 0.048 0.000 2.347 133 N HA 0.001 4.713 4.740 -0.047 0.000 0.253 133 N C 0.752 176.334 175.510 0.121 0.000 1.274 133 N CA -0.115 52.984 53.050 0.082 0.000 0.941 133 N CB 0.302 38.843 38.487 0.089 0.000 1.200 133 N HN 0.634 nan 8.380 nan 0.000 0.514 134 H N -1.133 117.972 119.070 0.058 0.000 2.251 134 H HA -0.248 4.279 4.556 -0.047 0.000 0.294 134 H C 1.779 177.166 175.328 0.097 0.000 1.078 134 H CA 2.321 58.402 56.048 0.055 0.000 1.246 134 H CB -0.291 29.492 29.762 0.036 0.000 1.358 134 H HN 0.706 nan 8.280 nan 0.000 0.488 135 H N 0.674 119.896 119.070 0.253 0.000 2.304 135 H HA -0.239 4.289 4.556 -0.047 0.000 0.287 135 H C 2.141 177.530 175.328 0.101 0.000 1.112 135 H CA 2.617 58.764 56.048 0.164 0.000 1.200 135 H CB -0.276 29.539 29.762 0.088 0.000 1.349 135 H HN 0.627 nan 8.280 nan 0.000 0.477 136 Q N -0.248 119.726 119.800 0.290 0.000 2.083 136 Q HA -0.079 4.233 4.340 -0.047 0.000 0.198 136 Q C 2.694 178.748 176.000 0.090 0.000 0.969 136 Q CA 1.010 56.919 55.803 0.177 0.000 0.838 136 Q CB -0.046 28.745 28.738 0.087 0.000 0.900 136 Q HN 0.345 nan 8.270 nan 0.000 0.436 137 R N 0.557 121.066 120.500 0.015 0.000 2.103 137 R HA -0.141 4.171 4.340 -0.047 0.000 0.242 137 R C 2.032 178.257 176.300 -0.124 0.000 1.142 137 R CA 1.334 57.386 56.100 -0.079 0.000 0.960 137 R CB -0.081 30.129 30.300 -0.151 0.000 0.858 137 R HN 0.279 nan 8.270 nan 0.000 0.439 138 I N -0.951 119.546 120.570 -0.122 0.000 2.400 138 I HA -0.074 4.068 4.170 -0.047 0.000 0.248 138 I C 2.323 178.471 176.117 0.051 0.000 1.109 138 I CA 0.993 62.231 61.300 -0.102 0.000 1.425 138 I CB -0.482 37.499 38.000 -0.031 0.000 1.094 138 I HN 0.372 nan 8.210 nan 0.000 0.425 139 G N 1.442 110.359 108.800 0.194 0.000 2.475 139 G HA2 -0.283 3.649 3.960 -0.047 0.000 0.220 139 G HA3 -0.283 3.649 3.960 -0.047 0.000 0.220 139 G C 1.737 176.774 174.900 0.229 0.000 1.125 139 G CA 0.881 46.184 45.100 0.338 0.000 0.755 139 G HN 0.419 nan 8.290 nan 0.000 0.565 140 L N -0.211 121.074 121.223 0.103 0.000 2.162 140 L HA 0.279 4.591 4.340 -0.047 0.000 0.205 140 L C 2.609 179.448 176.870 -0.052 0.000 1.086 140 L CA 1.761 56.637 54.840 0.060 0.000 0.778 140 L CB -0.284 41.771 42.059 -0.006 0.000 0.928 140 L HN 0.193 nan 8.230 nan 0.000 0.446 141 K N -0.336 119.939 120.400 -0.208 0.000 2.074 141 K HA -0.238 4.054 4.320 -0.047 0.000 0.209 141 K C 0.961 177.229 176.600 -0.554 0.000 1.048 141 K CA 2.116 58.133 56.287 -0.451 0.000 0.926 141 K CB -0.256 31.818 32.500 -0.709 0.000 0.713 141 K HN 0.465 nan 8.250 nan 0.000 0.444 142 Y N -0.508 119.598 120.300 -0.323 0.000 2.571 142 Y HA 0.114 4.636 4.550 -0.045 0.000 0.275 142 Y C 1.071 176.642 175.900 -0.548 0.000 1.179 142 Y CA -0.847 56.872 58.100 -0.635 0.000 1.242 142 Y CB -0.354 37.313 38.460 -1.321 0.000 1.126 142 Y HN 0.067 nan 8.280 nan 0.000 0.524 143 F N 2.190 122.014 119.950 -0.210 0.000 2.085 143 F HA -0.360 4.140 4.527 -0.045 0.000 0.299 143 F C 2.165 177.941 175.800 -0.041 0.000 1.096 143 F CA 2.758 60.715 58.000 -0.071 0.000 1.227 143 F CB -0.478 38.500 39.000 -0.036 0.000 0.983 143 F HN 0.233 nan 8.300 nan 0.000 0.482 144 E N -0.130 120.095 120.200 0.042 0.000 2.051 144 E HA -0.220 4.102 4.350 -0.047 0.000 0.192 144 E C 1.825 178.389 176.600 -0.061 0.000 0.991 144 E CA 1.640 58.033 56.400 -0.012 0.000 0.799 144 E CB -1.223 28.522 29.700 0.075 0.000 0.748 144 E HN 0.533 nan 8.360 nan 0.000 0.449 145 D N -0.694 119.672 120.400 -0.057 0.000 2.219 145 D HA -0.039 4.573 4.640 -0.047 0.000 0.205 145 D C 1.325 177.693 176.300 0.113 0.000 0.970 145 D CA 0.617 54.619 54.000 0.003 0.000 0.851 145 D CB -0.218 40.587 40.800 0.008 0.000 0.943 145 D HN 0.435 nan 8.370 nan 0.000 0.488 146 F N 0.914 120.842 119.950 -0.038 0.000 2.780 146 F HA 0.095 4.595 4.527 -0.046 0.000 0.299 146 F C 2.042 177.756 175.800 -0.143 0.000 1.146 146 F CA 0.194 58.148 58.000 -0.077 0.000 1.428 146 F CB -0.054 38.910 39.000 -0.060 0.000 1.115 146 F HN -0.076 nan 8.300 nan 0.000 0.583 147 E N 0.286 120.464 120.200 -0.035 0.000 2.447 147 E HA 0.019 4.340 4.350 -0.047 0.000 0.195 147 E C 0.571 177.146 176.600 -0.042 0.000 1.028 147 E CA 0.172 56.501 56.400 -0.118 0.000 0.876 147 E CB 0.234 29.770 29.700 -0.274 0.000 0.885 147 E HN 0.323 nan 8.360 nan 0.000 0.500 148 K N 1.320 121.721 120.400 0.001 0.000 2.202 148 K HA 0.187 4.479 4.320 -0.047 0.000 0.264 148 K C 0.550 177.166 176.600 0.027 0.000 1.010 148 K CA -0.414 55.885 56.287 0.019 0.000 0.940 148 K CB 0.916 33.439 32.500 0.039 0.000 0.983 148 K HN -0.219 nan 8.250 nan 0.000 0.475 149 R N 1.377 121.892 120.500 0.025 0.000 2.528 149 R HA 0.362 4.674 4.340 -0.047 0.000 0.271 149 R C 0.143 176.464 176.300 0.035 0.000 1.056 149 R CA -0.416 55.700 56.100 0.026 0.000 1.117 149 R CB 0.382 30.697 30.300 0.025 0.000 1.085 149 R HN 0.554 nan 8.270 nan 0.000 0.530 150 I N 3.694 124.282 120.570 0.031 0.000 2.354 150 I HA 0.241 4.383 4.170 -0.047 0.000 0.286 150 I C -2.079 174.063 176.117 0.042 0.000 1.007 150 I CA -2.371 58.947 61.300 0.030 0.000 1.167 150 I CB 1.783 39.787 38.000 0.006 0.000 1.320 150 I HN 0.112 nan 8.210 nan 0.000 0.458 151 P HA 0.080 nan 4.420 nan 0.000 0.269 151 P C 0.517 177.858 177.300 0.068 0.000 1.209 151 P CA -0.281 62.854 63.100 0.058 0.000 0.776 151 P CB 0.757 32.495 31.700 0.063 0.000 0.876 152 R N 2.166 122.720 120.500 0.091 0.000 2.120 152 R HA -0.173 4.139 4.340 -0.047 0.000 0.234 152 R C 1.507 177.878 176.300 0.119 0.000 1.123 152 R CA 1.594 57.781 56.100 0.145 0.000 0.975 152 R CB -0.128 30.253 30.300 0.135 0.000 0.866 152 R HN 0.499 nan 8.270 nan 0.000 0.446 153 E N 0.211 120.457 120.200 0.076 0.000 2.085 153 E HA -0.215 4.107 4.350 -0.047 0.000 0.194 153 E C 1.861 178.473 176.600 0.020 0.000 0.994 153 E CA 1.690 58.123 56.400 0.055 0.000 0.801 153 E CB 0.012 29.745 29.700 0.055 0.000 0.743 153 E HN 0.497 nan 8.360 nan 0.000 0.453 154 E N 0.083 120.284 120.200 0.002 0.000 2.072 154 E HA -0.156 4.166 4.350 -0.047 0.000 0.190 154 E C 2.152 178.696 176.600 -0.093 0.000 0.982 154 E CA 0.725 57.078 56.400 -0.078 0.000 0.803 154 E CB -0.033 29.622 29.700 -0.075 0.000 0.755 154 E HN 0.210 nan 8.360 nan 0.000 0.453 155 M N 0.730 120.292 119.600 -0.064 0.000 2.110 155 M HA -0.220 4.232 4.480 -0.047 0.000 0.257 155 M C 2.502 178.685 176.300 -0.195 0.000 1.071 155 M CA 1.553 56.746 55.300 -0.177 0.000 1.096 155 M CB -1.200 31.310 32.600 -0.149 0.000 1.300 155 M HN 0.163 nan 8.290 nan 0.000 0.411 156 L N -0.307 120.905 121.223 -0.019 0.000 1.990 156 L HA -0.301 4.011 4.340 -0.047 0.000 0.213 156 L C 2.654 179.486 176.870 -0.063 0.000 1.072 156 L CA 1.596 56.449 54.840 0.023 0.000 0.755 156 L CB -0.782 41.332 42.059 0.092 0.000 0.889 156 L HN 0.424 nan 8.230 nan 0.000 0.432 157 Q N -0.834 118.918 119.800 -0.080 0.000 2.096 157 Q HA -0.263 4.049 4.340 -0.047 0.000 0.204 157 Q C 2.287 178.184 176.000 -0.172 0.000 0.982 157 Q CA 1.838 57.571 55.803 -0.117 0.000 0.850 157 Q CB -0.224 28.430 28.738 -0.140 0.000 0.901 157 Q HN 0.487 nan 8.270 nan 0.000 0.422 158 M N 0.227 119.732 119.600 -0.159 0.000 2.067 158 M HA -0.266 4.186 4.480 -0.047 0.000 0.260 158 M C 2.393 178.541 176.300 -0.253 0.000 1.069 158 M CA 1.711 56.922 55.300 -0.148 0.000 1.117 158 M CB -0.252 32.345 32.600 -0.006 0.000 1.334 158 M HN 0.209 nan 8.290 nan 0.000 0.407 159 Q N 0.472 120.138 119.800 -0.223 0.000 2.112 159 Q HA -0.253 4.059 4.340 -0.047 0.000 0.206 159 Q C 1.200 177.094 176.000 -0.176 0.000 0.987 159 Q CA 2.070 57.753 55.803 -0.200 0.000 0.858 159 Q CB -0.043 28.597 28.738 -0.163 0.000 0.905 159 Q HN 0.475 nan 8.270 nan 0.000 0.420 160 D N 0.372 120.671 120.400 -0.167 0.000 2.097 160 D HA -0.137 4.475 4.640 -0.047 0.000 0.197 160 D C 1.946 178.114 176.300 -0.220 0.000 0.984 160 D CA 1.263 55.175 54.000 -0.147 0.000 0.826 160 D CB -0.310 40.423 40.800 -0.112 0.000 0.973 160 D HN 0.373 nan 8.370 nan 0.000 0.460 161 I N 0.565 120.926 120.570 -0.350 0.000 2.118 161 I HA -0.272 3.870 4.170 -0.047 0.000 0.241 161 I C 2.448 178.294 176.117 -0.453 0.000 1.070 161 I CA 0.825 61.836 61.300 -0.481 0.000 1.327 161 I CB -0.407 37.055 38.000 -0.897 0.000 1.034 161 I HN -0.097 nan 8.210 nan 0.000 0.405 162 V N 1.032 120.652 119.914 -0.490 0.000 2.237 162 V HA -0.283 3.809 4.120 -0.047 0.000 0.245 162 V C 2.390 178.369 176.094 -0.192 0.000 1.046 162 V CA 1.862 63.977 62.300 -0.309 0.000 1.007 162 V CB -0.582 31.118 31.823 -0.205 0.000 0.638 162 V HN 0.373 nan 8.190 nan 0.000 0.445 163 L N -0.128 121.006 121.223 -0.149 0.000 2.187 163 L HA -0.211 4.101 4.340 -0.047 0.000 0.213 163 L C 2.246 179.072 176.870 -0.074 0.000 1.100 163 L CA 1.706 56.495 54.840 -0.086 0.000 0.765 163 L CB -0.773 41.258 42.059 -0.047 0.000 0.904 163 L HN 0.457 nan 8.230 nan 0.000 0.437 164 N N -0.449 118.192 118.700 -0.099 0.000 2.051 164 N HA -0.163 4.549 4.740 -0.047 0.000 0.192 164 N C 1.774 177.247 175.510 -0.061 0.000 1.049 164 N CA 0.999 54.005 53.050 -0.074 0.000 0.845 164 N CB 0.026 38.459 38.487 -0.090 0.000 1.031 164 N HN 0.142 nan 8.380 nan 0.000 0.425 165 E N 0.404 120.549 120.200 -0.091 0.000 2.130 165 E HA -0.150 4.172 4.350 -0.047 0.000 0.196 165 E C 2.061 178.635 176.600 -0.043 0.000 0.998 165 E CA 0.794 57.154 56.400 -0.068 0.000 0.806 165 E CB -0.543 29.099 29.700 -0.096 0.000 0.738 165 E HN 0.219 nan 8.360 nan 0.000 0.459 166 V N 1.337 121.205 119.914 -0.076 0.000 2.515 166 V HA -0.231 3.861 4.120 -0.047 0.000 0.250 166 V C 2.669 178.815 176.094 0.087 0.000 1.058 166 V CA 2.406 64.656 62.300 -0.083 0.000 1.064 166 V CB -0.878 30.827 31.823 -0.197 0.000 0.675 166 V HN 0.375 nan 8.190 nan 0.000 0.461 167 K N 0.463 120.893 120.400 0.049 0.000 2.062 167 K HA -0.122 4.169 4.320 -0.047 0.000 0.205 167 K C 2.070 178.713 176.600 0.071 0.000 1.051 167 K CA 1.429 57.759 56.287 0.072 0.000 0.941 167 K CB -0.514 32.005 32.500 0.031 0.000 0.719 167 K HN 0.548 nan 8.250 nan 0.000 0.440 168 K N -0.323 120.104 120.400 0.045 0.000 2.217 168 K HA 0.043 4.335 4.320 -0.047 0.000 0.202 168 K C 2.097 178.733 176.600 0.060 0.000 1.051 168 K CA 0.868 57.177 56.287 0.037 0.000 0.952 168 K CB -0.149 32.359 32.500 0.014 0.000 0.736 168 K HN 0.150 nan 8.250 nan 0.000 0.453 169 L N 1.187 122.468 121.223 0.098 0.000 1.988 169 L HA -0.051 4.261 4.340 -0.047 0.000 0.207 169 L C 0.282 177.236 176.870 0.139 0.000 1.071 169 L CA 1.768 56.687 54.840 0.133 0.000 0.744 169 L CB 0.023 42.202 42.059 0.200 0.000 0.893 169 L HN 0.087 nan 8.230 nan 0.000 0.433 170 D N -2.547 117.975 120.400 0.204 0.000 2.891 170 D HA 0.212 4.824 4.640 -0.047 0.000 0.224 170 D C -2.315 174.043 176.300 0.096 0.000 1.321 170 D CA -1.505 52.538 54.000 0.071 0.000 0.929 170 D CB 1.986 42.710 40.800 -0.127 0.000 1.551 170 D HN -0.128 nan 8.370 nan 0.000 0.574 171 P HA 0.052 nan 4.420 nan 0.000 0.227 171 P C 0.746 178.039 177.300 -0.011 0.000 1.161 171 P CA 0.608 63.728 63.100 0.033 0.000 0.788 171 P CB 0.521 32.227 31.700 0.011 0.000 0.822 172 E N -1.507 118.629 120.200 -0.107 0.000 2.418 172 E HA -0.092 4.230 4.350 -0.047 0.000 0.197 172 E C 0.099 176.523 176.600 -0.293 0.000 1.026 172 E CA 0.119 56.364 56.400 -0.260 0.000 0.862 172 E CB -0.308 29.117 29.700 -0.459 0.000 0.799 172 E HN 0.274 nan 8.360 nan 0.000 0.518 173 Y N 0.584 120.815 120.300 -0.115 0.000 2.652 173 Y HA -0.007 4.515 4.550 -0.048 0.000 0.344 173 Y C 0.650 176.495 175.900 -0.091 0.000 1.254 173 Y CA 0.424 58.498 58.100 -0.043 0.000 1.480 173 Y CB 0.352 38.833 38.460 0.035 0.000 1.345 173 Y HN -0.110 nan 8.280 nan 0.000 0.617 174 I N 2.768 123.394 120.570 0.093 0.000 2.497 174 I HA 0.459 4.601 4.170 -0.047 0.000 0.284 174 I C -0.858 175.239 176.117 -0.033 0.000 1.060 174 I CA -0.723 60.554 61.300 -0.039 0.000 1.071 174 I CB 1.277 39.138 38.000 -0.231 0.000 1.216 174 I HN 0.586 nan 8.210 nan 0.000 0.442 175 A N 4.040 126.896 122.820 0.061 0.000 2.318 175 A HA 0.827 5.119 4.320 -0.047 0.000 0.317 175 A C -0.418 177.266 177.584 0.166 0.000 1.159 175 A CA -0.440 51.654 52.037 0.096 0.000 0.799 175 A CB 1.128 20.125 19.000 -0.005 0.000 1.194 175 A HN 0.556 nan 8.150 nan 0.000 0.479 176 T N 2.543 117.239 114.554 0.237 0.000 2.892 176 T HA 0.366 4.688 4.350 -0.047 0.000 0.311 176 T C -0.125 174.663 174.700 0.146 0.000 1.033 176 T CA -0.296 61.926 62.100 0.203 0.000 0.991 176 T CB 0.849 69.851 68.868 0.224 0.000 0.981 176 T HN 0.462 nan 8.240 nan 0.000 0.457 177 V N 3.468 123.460 119.914 0.131 0.000 2.599 177 V HA 0.079 4.171 4.120 -0.047 0.000 0.300 177 V C 0.806 177.029 176.094 0.214 0.000 1.034 177 V CA 0.066 62.425 62.300 0.099 0.000 1.115 177 V CB -0.239 31.557 31.823 -0.045 0.000 0.934 177 V HN 1.041 nan 8.190 nan 0.000 0.485 178 C N 3.085 122.482 119.300 0.161 0.000 3.462 178 C HA 0.953 5.385 4.460 -0.047 0.000 0.298 178 C C 1.197 176.299 174.990 0.186 0.000 3.205 178 C CA 0.205 59.329 59.018 0.177 0.000 1.845 178 C CB 0.475 28.302 27.740 0.144 0.000 3.397 178 C HN 1.344 nan 8.230 nan 0.000 0.473 179 G N 0.852 109.733 108.800 0.135 0.000 2.749 179 G HA2 -0.226 3.705 3.960 -0.047 0.000 0.242 179 G HA3 -0.226 3.705 3.960 -0.047 0.000 0.242 179 G C 0.910 175.875 174.900 0.108 0.000 1.364 179 G CA 0.823 45.987 45.100 0.106 0.000 0.888 179 G HN 1.751 nan 8.290 nan 0.000 0.566 180 S N -0.957 114.792 115.700 0.082 0.000 2.413 180 S HA -0.278 4.164 4.470 -0.047 0.000 0.237 180 S C 2.125 176.773 174.600 0.080 0.000 1.044 180 S CA 2.548 60.784 58.200 0.060 0.000 1.024 180 S CB -0.478 62.756 63.200 0.056 0.000 0.829 180 S HN 1.704 nan 8.310 nan 0.000 0.475 181 F N 2.859 122.807 119.950 -0.004 0.000 2.095 181 F HA -0.080 4.454 4.527 0.012 0.000 0.298 181 F C 2.661 178.460 175.800 -0.002 0.000 1.104 181 F CA 1.825 59.824 58.000 -0.002 0.000 1.232 181 F CB -0.412 38.588 39.000 0.001 0.000 0.987 181 F HN 0.143 nan 8.300 nan 0.000 0.475 182 R N 0.517 120.997 120.500 -0.034 0.000 2.152 182 R HA -0.068 4.243 4.340 -0.047 0.000 0.232 182 R C 1.923 178.114 176.300 -0.182 0.000 1.117 182 R CA 1.240 57.249 56.100 -0.151 0.000 0.981 182 R CB -0.204 30.125 30.300 0.048 0.000 0.870 182 R HN 0.283 nan 8.270 nan 0.000 0.451 183 R N -0.499 119.925 120.500 -0.127 0.000 2.319 183 R HA 0.102 4.414 4.340 -0.047 0.000 0.204 183 R C 0.427 176.643 176.300 -0.141 0.000 0.954 183 R CA 0.580 56.604 56.100 -0.126 0.000 1.066 183 R CB 0.444 30.690 30.300 -0.090 0.000 0.991 183 R HN 0.431 nan 8.270 nan 0.000 0.486 184 G N 1.189 109.864 108.800 -0.208 0.000 2.225 184 G HA2 -0.300 3.631 3.960 -0.047 0.000 0.264 184 G HA3 -0.300 3.631 3.960 -0.047 0.000 0.264 184 G C 0.091 174.928 174.900 -0.105 0.000 1.060 184 G CA 0.153 45.139 45.100 -0.191 0.000 0.833 184 G HN 0.490 nan 8.290 nan 0.000 0.498 185 A N -0.435 122.344 122.820 -0.068 0.000 2.354 185 A HA 0.693 4.985 4.320 -0.047 0.000 0.269 185 A C 1.341 178.933 177.584 0.014 0.000 1.109 185 A CA 0.282 52.313 52.037 -0.010 0.000 0.800 185 A CB 0.456 19.469 19.000 0.021 0.000 1.045 185 A HN 0.268 nan 8.150 nan 0.000 0.489 186 E N 0.529 120.740 120.200 0.018 0.000 2.204 186 E HA -0.055 4.266 4.350 -0.047 0.000 0.194 186 E C 0.673 177.306 176.600 0.056 0.000 0.989 186 E CA 1.420 57.839 56.400 0.031 0.000 0.824 186 E CB -0.110 29.603 29.700 0.022 0.000 0.756 186 E HN 0.740 nan 8.360 nan 0.000 0.477 187 S N -1.309 114.426 115.700 0.058 0.000 2.588 187 S HA 0.653 5.094 4.470 -0.047 0.000 0.275 187 S C -0.226 174.417 174.600 0.072 0.000 1.130 187 S CA -0.887 57.352 58.200 0.065 0.000 0.855 187 S CB 2.578 65.805 63.200 0.046 0.000 1.116 187 S HN -0.117 nan 8.310 nan 0.000 0.472 188 S N -0.283 115.458 115.700 0.068 0.000 2.759 188 S HA 0.779 5.221 4.470 -0.047 0.000 0.310 188 S C 1.028 175.643 174.600 0.026 0.000 1.123 188 S CA -0.401 57.834 58.200 0.058 0.000 0.959 188 S CB 1.316 64.553 63.200 0.061 0.000 1.172 188 S HN 1.078 nan 8.310 nan 0.000 0.539 189 G N 0.008 108.814 108.800 0.010 0.000 2.784 189 G HA2 0.308 4.239 3.960 -0.047 0.000 0.208 189 G HA3 0.308 4.239 3.960 -0.047 0.000 0.208 189 G C -0.266 174.611 174.900 -0.038 0.000 1.120 189 G CA 0.047 45.141 45.100 -0.010 0.000 0.774 189 G HN 0.776 nan 8.290 nan 0.000 0.528 190 D N -1.620 118.754 120.400 -0.044 0.000 2.728 190 D HA 0.114 4.726 4.640 -0.047 0.000 0.249 190 D C -0.950 175.306 176.300 -0.073 0.000 1.225 190 D CA -0.707 53.243 54.000 -0.082 0.000 0.748 190 D CB 0.715 41.441 40.800 -0.123 0.000 1.326 190 D HN 0.030 nan 8.370 nan 0.000 0.426 191 M N 1.276 120.818 119.600 -0.096 0.000 2.084 191 M HA 0.269 4.721 4.480 -0.047 0.000 0.351 191 M C -1.170 175.084 176.300 -0.077 0.000 1.240 191 M CA -0.230 55.008 55.300 -0.102 0.000 1.083 191 M CB 0.635 33.170 32.600 -0.108 0.000 1.593 191 M HN 0.247 nan 8.290 nan 0.000 0.463 192 D N 5.162 125.526 120.400 -0.061 0.000 2.473 192 D HA 0.325 4.937 4.640 -0.047 0.000 0.226 192 D C -1.185 175.092 176.300 -0.039 0.000 1.089 192 D CA -0.149 53.816 54.000 -0.059 0.000 0.883 192 D CB 1.007 41.777 40.800 -0.050 0.000 1.029 192 D HN 0.406 nan 8.370 nan 0.000 0.517 193 V N 4.513 124.405 119.914 -0.036 0.000 2.509 193 V HA 0.379 4.471 4.120 -0.047 0.000 0.284 193 V C 0.401 176.501 176.094 0.010 0.000 1.047 193 V CA -0.631 61.665 62.300 -0.006 0.000 0.952 193 V CB 1.481 33.297 31.823 -0.012 0.000 0.988 193 V HN 0.382 nan 8.190 nan 0.000 0.469 194 L N 5.473 126.739 121.223 0.073 0.000 2.346 194 L HA 0.638 4.950 4.340 -0.047 0.000 0.276 194 L C -0.732 176.303 176.870 0.275 0.000 1.006 194 L CA -0.614 54.317 54.840 0.152 0.000 0.817 194 L CB 1.740 43.882 42.059 0.138 0.000 1.272 194 L HN 0.445 nan 8.230 nan 0.000 0.421 195 L N 2.012 123.378 121.223 0.238 0.000 2.354 195 L HA 0.834 5.146 4.340 -0.047 0.000 0.269 195 L C -0.350 176.600 176.870 0.133 0.000 1.005 195 L CA 0.258 55.174 54.840 0.128 0.000 0.819 195 L CB 2.331 44.396 42.059 0.010 0.000 1.311 195 L HN 0.664 nan 8.230 nan 0.000 0.423 196 T N 1.834 116.383 114.554 -0.008 0.000 2.749 196 T HA 0.449 4.771 4.350 -0.047 0.000 0.310 196 T C -2.201 172.589 174.700 0.151 0.000 1.496 196 T CA -0.445 61.656 62.100 0.001 0.000 1.006 196 T CB 0.760 69.341 68.868 -0.479 0.000 1.457 196 T HN 0.759 nan 8.240 nan 0.000 0.497 197 H N 1.308 120.423 119.070 0.074 0.000 3.029 197 H HA 0.320 4.848 4.556 -0.046 0.000 0.358 197 H C -2.461 172.881 175.328 0.023 0.000 1.129 197 H CA -1.421 54.646 56.048 0.033 0.000 1.230 197 H CB 2.669 32.441 29.762 0.017 0.000 1.827 197 H HN 0.308 nan 8.280 nan 0.000 0.530 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 0.939 178.324 177.300 0.140 0.000 1.150 198 P CA 1.147 64.236 63.100 -0.018 0.000 0.843 198 P CB 0.445 32.074 31.700 -0.118 0.000 0.787 199 N N -1.590 117.337 118.700 0.377 0.000 2.512 199 N HA -0.062 4.650 4.740 -0.047 0.000 0.183 199 N C 0.024 175.682 175.510 0.248 0.000 1.073 199 N CA 0.426 53.633 53.050 0.262 0.000 0.911 199 N CB -0.393 38.219 38.487 0.208 0.000 0.964 199 N HN 0.165 nan 8.380 nan 0.000 0.447 200 F N 1.950 121.960 119.950 0.101 0.000 2.311 200 F HA 0.326 4.824 4.527 -0.048 0.000 0.371 200 F C 0.329 176.164 175.800 0.058 0.000 1.083 200 F CA -1.129 56.904 58.000 0.055 0.000 1.113 200 F CB 0.069 39.098 39.000 0.048 0.000 1.349 200 F HN -0.209 nan 8.300 nan 0.000 0.470 201 T N 0.425 114.859 114.554 -0.202 0.000 2.922 201 T HA 0.342 4.663 4.350 -0.047 0.000 0.281 201 T C 1.137 175.622 174.700 -0.360 0.000 1.005 201 T CA 0.005 61.922 62.100 -0.305 0.000 0.982 201 T CB 1.260 70.067 68.868 -0.101 0.000 1.158 201 T HN 0.467 nan 8.240 nan 0.000 0.566 202 S N -0.402 115.150 115.700 -0.246 0.000 2.453 202 S HA -0.034 4.408 4.470 -0.047 0.000 0.231 202 S C 1.313 175.876 174.600 -0.062 0.000 1.005 202 S CA 0.234 58.340 58.200 -0.157 0.000 0.949 202 S CB -0.440 62.693 63.200 -0.112 0.000 0.774 202 S HN 0.709 nan 8.310 nan 0.000 0.510 203 E N 2.114 122.288 120.200 -0.044 0.000 2.385 203 E HA 0.113 4.435 4.350 -0.047 0.000 0.194 203 E C 1.380 177.991 176.600 0.018 0.000 1.013 203 E CA 0.541 56.936 56.400 -0.009 0.000 0.866 203 E CB -0.044 29.653 29.700 -0.006 0.000 0.832 203 E HN 0.750 nan 8.360 nan 0.000 0.500 204 S N 0.890 116.609 115.700 0.032 0.000 2.632 204 S HA 0.237 4.679 4.470 -0.047 0.000 0.267 204 S C 0.610 175.284 174.600 0.124 0.000 1.193 204 S CA -0.535 57.714 58.200 0.081 0.000 1.003 204 S CB 1.060 64.329 63.200 0.116 0.000 1.073 204 S HN 0.063 nan 8.310 nan 0.000 0.553 205 S N 0.046 115.825 115.700 0.131 0.000 2.545 205 S HA 0.305 4.747 4.470 -0.047 0.000 0.275 205 S C -0.326 174.366 174.600 0.154 0.000 1.299 205 S CA -1.007 57.260 58.200 0.112 0.000 1.048 205 S CB -0.254 62.982 63.200 0.060 0.000 0.938 205 S HN 0.796 nan 8.310 nan 0.000 0.496 206 K N 2.614 123.085 120.400 0.118 0.000 2.530 206 K HA -0.022 4.270 4.320 -0.047 0.000 0.280 206 K C -0.238 176.302 176.600 -0.101 0.000 1.004 206 K CA 0.554 56.867 56.287 0.043 0.000 1.071 206 K CB -0.245 32.273 32.500 0.030 0.000 0.876 206 K HN 0.735 nan 8.250 nan 0.000 0.487 207 Q N 2.551 122.145 119.800 -0.343 0.000 3.230 207 Q HA 0.129 4.441 4.340 -0.047 0.000 0.303 207 Q C -2.134 173.647 176.000 -0.364 0.000 0.884 207 Q CA -1.649 53.959 55.803 -0.326 0.000 0.859 207 Q CB 1.334 29.866 28.738 -0.343 0.000 1.432 207 Q HN 0.520 nan 8.270 nan 0.000 0.403 208 P HA -0.236 nan 4.420 nan 0.000 0.217 208 P C 1.082 178.169 177.300 -0.356 0.000 1.148 208 P CA 1.208 64.118 63.100 -0.316 0.000 0.834 208 P CB 0.409 32.069 31.700 -0.065 0.000 0.783 209 K N -0.481 119.852 120.400 -0.112 0.000 2.365 209 K HA 0.003 4.295 4.320 -0.047 0.000 0.199 209 K C 1.791 178.358 176.600 -0.056 0.000 1.045 209 K CA 0.748 57.032 56.287 -0.005 0.000 0.962 209 K CB -1.052 31.458 32.500 0.016 0.000 0.759 209 K HN 0.102 nan 8.250 nan 0.000 0.469 210 L N -0.198 120.942 121.223 -0.139 0.000 2.093 210 L HA -0.123 4.189 4.340 -0.047 0.000 0.208 210 L C 1.986 178.860 176.870 0.006 0.000 1.085 210 L CA 0.614 55.424 54.840 -0.050 0.000 0.755 210 L CB -0.342 41.632 42.059 -0.142 0.000 0.904 210 L HN 0.216 nan 8.230 nan 0.000 0.435 211 L N -1.621 119.497 121.223 -0.175 0.000 2.202 211 L HA -0.070 4.242 4.340 -0.047 0.000 0.205 211 L C 2.569 179.348 176.870 -0.152 0.000 1.083 211 L CA 1.622 56.344 54.840 -0.198 0.000 0.790 211 L CB -0.670 41.222 42.059 -0.278 0.000 0.942 211 L HN 0.181 nan 8.230 nan 0.000 0.452 212 H N -0.322 118.733 119.070 -0.025 0.000 2.428 212 H HA -0.046 4.482 4.556 -0.046 0.000 0.296 212 H C 2.278 177.587 175.328 -0.031 0.000 1.062 212 H CA 1.415 57.450 56.048 -0.022 0.000 1.350 212 H CB -0.152 29.606 29.762 -0.006 0.000 1.403 212 H HN 0.331 nan 8.280 nan 0.000 0.533 213 R N 0.762 121.319 120.500 0.095 0.000 2.091 213 R HA -0.097 4.215 4.340 -0.047 0.000 0.238 213 R C 2.097 178.411 176.300 0.023 0.000 1.136 213 R CA 1.192 57.334 56.100 0.069 0.000 0.959 213 R CB -0.119 30.239 30.300 0.098 0.000 0.856 213 R HN 0.050 nan 8.270 nan 0.000 0.437 214 V N -0.181 119.712 119.914 -0.036 0.000 2.453 214 V HA -0.174 3.918 4.120 -0.047 0.000 0.247 214 V C 2.220 178.232 176.094 -0.137 0.000 1.048 214 V CA 1.397 63.612 62.300 -0.141 0.000 1.049 214 V CB 0.008 31.656 31.823 -0.291 0.000 0.672 214 V HN 0.187 nan 8.190 nan 0.000 0.457 215 V N 0.074 119.909 119.914 -0.131 0.000 2.307 215 V HA -0.225 3.867 4.120 -0.047 0.000 0.245 215 V C 2.339 178.357 176.094 -0.126 0.000 1.045 215 V CA 1.972 64.142 62.300 -0.217 0.000 1.024 215 V CB -0.634 31.082 31.823 -0.178 0.000 0.651 215 V HN 0.587 nan 8.190 nan 0.000 0.449 216 E N -0.289 119.887 120.200 -0.040 0.000 2.208 216 E HA -0.242 4.079 4.350 -0.047 0.000 0.193 216 E C 2.173 178.765 176.600 -0.014 0.000 0.988 216 E CA 0.927 57.318 56.400 -0.015 0.000 0.828 216 E CB -0.082 29.622 29.700 0.007 0.000 0.763 216 E HN 0.526 nan 8.360 nan 0.000 0.478 217 Q N 1.020 120.807 119.800 -0.021 0.000 2.049 217 Q HA -0.076 4.236 4.340 -0.047 0.000 0.198 217 Q C 1.934 177.927 176.000 -0.012 0.000 0.971 217 Q CA 1.257 57.051 55.803 -0.014 0.000 0.833 217 Q CB -0.165 28.563 28.738 -0.017 0.000 0.896 217 Q HN 0.281 nan 8.270 nan 0.000 0.434 218 L N 0.446 121.653 121.223 -0.027 0.000 2.261 218 L HA -0.231 4.081 4.340 -0.047 0.000 0.216 218 L C 2.402 179.298 176.870 0.043 0.000 1.114 218 L CA 1.209 56.066 54.840 0.027 0.000 0.777 218 L CB -0.429 41.648 42.059 0.030 0.000 0.910 218 L HN 0.380 nan 8.230 nan 0.000 0.440 219 Q N -0.085 119.716 119.800 0.002 0.000 2.062 219 Q HA -0.146 4.166 4.340 -0.047 0.000 0.196 219 Q C 2.108 178.126 176.000 0.030 0.000 0.967 219 Q CA 0.943 56.756 55.803 0.017 0.000 0.832 219 Q CB -0.038 28.706 28.738 0.010 0.000 0.899 219 Q HN 0.490 nan 8.270 nan 0.000 0.442 220 K N 0.848 121.261 120.400 0.021 0.000 1.987 220 K HA -0.154 4.138 4.320 -0.047 0.000 0.216 220 K C 2.037 178.656 176.600 0.030 0.000 1.051 220 K CA 1.934 58.234 56.287 0.022 0.000 0.942 220 K CB -0.611 31.898 32.500 0.014 0.000 0.722 220 K HN 0.198 nan 8.250 nan 0.000 0.444 221 V N -0.413 119.520 119.914 0.031 0.000 3.546 221 V HA 0.007 4.099 4.120 -0.047 0.000 0.272 221 V C -0.016 176.120 176.094 0.069 0.000 1.228 221 V CA 0.469 62.790 62.300 0.035 0.000 1.184 221 V CB -1.544 30.286 31.823 0.012 0.000 0.886 221 V HN 0.357 nan 8.190 nan 0.000 0.508 222 R N -2.104 118.440 120.500 0.074 0.000 3.333 222 R HA -0.239 4.073 4.340 -0.047 0.000 0.256 222 R C 0.484 176.861 176.300 0.129 0.000 1.010 222 R CA 1.008 57.157 56.100 0.081 0.000 0.680 222 R CB -2.328 28.012 30.300 0.065 0.000 1.102 222 R HN 0.667 nan 8.270 nan 0.000 0.440 223 F N 0.243 120.170 119.950 -0.038 0.000 2.343 223 F HA 0.314 4.812 4.527 -0.048 0.000 0.286 223 F C 1.007 176.777 175.800 -0.050 0.000 1.057 223 F CA 0.257 58.220 58.000 -0.061 0.000 1.365 223 F CB 0.518 39.467 39.000 -0.084 0.000 1.114 223 F HN 0.019 nan 8.300 nan 0.000 0.545 224 I N 2.055 122.546 120.570 -0.132 0.000 2.308 224 I HA 0.052 4.194 4.170 -0.047 0.000 0.293 224 I C 1.518 177.610 176.117 -0.041 0.000 1.078 224 I CA 0.251 61.443 61.300 -0.180 0.000 1.292 224 I CB 1.036 38.965 38.000 -0.119 0.000 1.423 224 I HN 0.250 nan 8.210 nan 0.000 0.493 225 T N 1.689 116.226 114.554 -0.028 0.000 2.851 225 T HA 0.045 4.367 4.350 -0.047 0.000 0.262 225 T C 0.608 175.393 174.700 0.140 0.000 1.043 225 T CA 0.725 62.876 62.100 0.084 0.000 1.140 225 T CB 0.221 69.194 68.868 0.176 0.000 0.872 225 T HN 0.445 nan 8.240 nan 0.000 0.446 226 D N -0.064 120.434 120.400 0.163 0.000 2.570 226 D HA 0.422 5.034 4.640 -0.047 0.000 0.244 226 D C -1.195 175.249 176.300 0.240 0.000 1.178 226 D CA -0.436 53.697 54.000 0.223 0.000 0.881 226 D CB 2.468 43.456 40.800 0.312 0.000 1.453 226 D HN 0.128 nan 8.370 nan 0.000 0.447 227 T N 0.904 115.586 114.554 0.212 0.000 2.859 227 T HA 0.385 4.707 4.350 -0.047 0.000 0.281 227 T C 1.324 176.009 174.700 -0.026 0.000 1.005 227 T CA -0.411 61.729 62.100 0.066 0.000 1.025 227 T CB 1.576 70.464 68.868 0.032 0.000 0.977 227 T HN 0.183 nan 8.240 nan 0.000 0.458 228 L N 1.212 122.265 121.223 -0.284 0.000 2.362 228 L HA 0.373 4.685 4.340 -0.047 0.000 0.204 228 L C 0.993 177.621 176.870 -0.403 0.000 1.060 228 L CA 0.146 54.758 54.840 -0.380 0.000 0.827 228 L CB 0.523 42.168 42.059 -0.690 0.000 1.027 228 L HN 0.604 nan 8.230 nan 0.000 0.474 229 S N 0.064 115.489 115.700 -0.458 0.000 2.614 229 S HA 0.181 4.623 4.470 -0.047 0.000 0.259 229 S C -0.864 173.533 174.600 -0.339 0.000 1.118 229 S CA -0.715 57.319 58.200 -0.275 0.000 1.065 229 S CB 0.777 63.917 63.200 -0.100 0.000 1.121 229 S HN 0.080 nan 8.310 nan 0.000 0.458 230 K N 4.059 124.349 120.400 -0.183 0.000 2.150 230 K HA 0.406 4.698 4.320 -0.047 0.000 0.261 230 K C 0.691 177.349 176.600 0.097 0.000 1.127 230 K CA -0.198 56.093 56.287 0.005 0.000 0.989 230 K CB -0.163 32.377 32.500 0.065 0.000 1.475 230 K HN 0.724 nan 8.250 nan 0.000 0.391 231 G N 1.928 110.790 108.800 0.103 0.000 2.557 231 G HA2 0.046 3.978 3.960 -0.047 0.000 0.292 231 G HA3 0.046 3.978 3.960 -0.047 0.000 0.292 231 G C 0.294 175.289 174.900 0.159 0.000 1.237 231 G CA -0.394 44.771 45.100 0.107 0.000 0.978 231 G HN 0.664 nan 8.290 nan 0.000 0.498 232 E N -1.266 118.990 120.200 0.094 0.000 2.158 232 E HA -0.078 4.244 4.350 -0.047 0.000 0.191 232 E C 2.292 178.859 176.600 -0.054 0.000 0.982 232 E CA 1.571 57.992 56.400 0.035 0.000 0.823 232 E CB 0.171 29.895 29.700 0.040 0.000 0.766 232 E HN 0.585 nan 8.360 nan 0.000 0.468 233 T N -2.030 112.530 114.554 0.009 0.000 2.964 233 T HA 0.139 4.460 4.350 -0.047 0.000 0.249 233 T C 0.565 175.297 174.700 0.053 0.000 1.000 233 T CA -0.314 61.803 62.100 0.028 0.000 0.992 233 T CB 0.448 69.372 68.868 0.093 0.000 1.087 233 T HN -0.144 nan 8.240 nan 0.000 0.489 234 K N 0.367 120.804 120.400 0.062 0.000 2.397 234 K HA 0.561 4.853 4.320 -0.047 0.000 0.253 234 K C -1.842 174.820 176.600 0.104 0.000 0.932 234 K CA -1.159 55.171 56.287 0.071 0.000 0.795 234 K CB 1.610 34.136 32.500 0.044 0.000 1.159 234 K HN 0.155 nan 8.250 nan 0.000 0.424 235 F N 5.124 125.066 119.950 -0.014 0.000 2.404 235 F HA 0.473 4.971 4.527 -0.048 0.000 0.339 235 F C -0.856 174.927 175.800 -0.030 0.000 1.105 235 F CA -0.471 57.525 58.000 -0.006 0.000 1.087 235 F CB 0.989 39.986 39.000 -0.003 0.000 1.143 235 F HN 0.415 nan 8.300 nan 0.000 0.491 236 M N 5.715 124.859 119.600 -0.760 0.000 2.321 236 M HA 0.654 5.106 4.480 -0.047 0.000 0.315 236 M C -0.139 175.586 176.300 -0.958 0.000 1.052 236 M CA -0.511 54.456 55.300 -0.556 0.000 0.936 236 M CB 1.893 34.303 32.600 -0.316 0.000 1.639 236 M HN 0.851 nan 8.290 nan 0.000 0.433 237 G N 1.434 110.011 108.800 -0.371 0.000 2.490 237 G HA2 0.627 4.559 3.960 -0.047 0.000 0.308 237 G HA3 0.627 4.559 3.960 -0.047 0.000 0.308 237 G C -2.033 172.902 174.900 0.059 0.000 1.286 237 G CA -0.574 44.462 45.100 -0.105 0.000 0.825 237 G HN 0.520 nan 8.290 nan 0.000 0.479 238 V N -0.369 119.621 119.914 0.127 0.000 2.715 238 V HA 0.736 4.828 4.120 -0.047 0.000 0.310 238 V C 0.399 176.447 176.094 -0.077 0.000 1.054 238 V CA -0.454 61.878 62.300 0.053 0.000 0.928 238 V CB 0.773 32.644 31.823 0.081 0.000 1.007 238 V HN 1.557 nan 8.190 nan 0.000 0.437 239 C N 2.397 121.559 119.300 -0.230 0.000 3.236 239 C HA 0.916 5.348 4.460 -0.047 0.000 0.312 239 C C -0.967 173.729 174.990 -0.490 0.000 1.374 239 C CA -0.599 58.097 59.018 -0.535 0.000 1.455 239 C CB 1.633 28.679 27.740 -1.157 0.000 1.834 239 C HN 1.008 nan 8.230 nan 0.000 0.460 240 Q N 0.626 120.103 119.800 -0.540 0.000 2.340 240 Q HA 0.585 4.896 4.340 -0.047 0.000 0.276 240 Q C -1.685 174.221 176.000 -0.157 0.000 1.048 240 Q CA -0.577 54.990 55.803 -0.392 0.000 0.832 240 Q CB 2.025 30.422 28.738 -0.569 0.000 1.373 240 Q HN 0.875 nan 8.270 nan 0.000 0.409 241 L N 4.199 125.343 121.223 -0.132 0.000 2.426 241 L HA 0.324 4.636 4.340 -0.047 0.000 0.271 241 L C -2.052 174.846 176.870 0.046 0.000 1.169 241 L CA -1.586 53.179 54.840 -0.125 0.000 0.836 241 L CB 0.452 42.095 42.059 -0.692 0.000 1.112 241 L HN 0.497 nan 8.230 nan 0.000 0.465 242 P HA 0.039 nan 4.420 nan 0.000 0.271 242 P C -0.855 176.585 177.300 0.232 0.000 1.216 242 P CA -0.134 63.046 63.100 0.132 0.000 0.776 242 P CB 0.896 32.647 31.700 0.085 0.000 0.881 243 S N 1.941 117.742 115.700 0.169 0.000 2.259 243 S HA 0.144 4.586 4.470 -0.047 0.000 0.181 243 S C -0.252 174.382 174.600 0.057 0.000 1.589 243 S CA -0.497 57.773 58.200 0.117 0.000 1.234 243 S CB -0.399 62.827 63.200 0.043 0.000 1.119 243 S HN 0.247 nan 8.310 nan 0.000 0.458 244 E N 3.099 123.332 120.200 0.055 0.000 2.415 244 E HA 0.051 4.373 4.350 -0.047 0.000 0.262 244 E C 0.260 176.871 176.600 0.019 0.000 1.038 244 E CA 0.009 56.430 56.400 0.035 0.000 0.921 244 E CB 0.395 30.114 29.700 0.032 0.000 0.950 244 E HN 0.743 nan 8.360 nan 0.000 0.438 245 N N 2.301 121.010 118.700 0.016 0.000 2.416 245 N HA -0.083 4.629 4.740 -0.047 0.000 0.246 245 N C 0.301 175.813 175.510 0.002 0.000 1.260 245 N CA 0.490 53.546 53.050 0.010 0.000 0.897 245 N CB 0.630 39.125 38.487 0.012 0.000 1.110 245 N HN 0.576 nan 8.380 nan 0.000 0.439 246 D N -3.467 116.932 120.400 -0.001 0.000 2.876 246 D HA -0.191 4.421 4.640 -0.047 0.000 0.196 246 D C -0.876 175.414 176.300 -0.017 0.000 1.014 246 D CA 1.011 55.007 54.000 -0.006 0.000 1.012 246 D CB -1.350 39.448 40.800 -0.004 0.000 1.080 246 D HN 0.545 nan 8.370 nan 0.000 0.438 247 E N 0.614 120.800 120.200 -0.022 0.000 2.151 247 E HA 0.412 4.733 4.350 -0.047 0.000 0.275 247 E C -0.188 176.372 176.600 -0.067 0.000 0.936 247 E CA -0.802 55.570 56.400 -0.048 0.000 0.777 247 E CB 0.777 30.450 29.700 -0.046 0.000 1.108 247 E HN 0.177 nan 8.360 nan 0.000 0.401 248 N N 3.297 121.943 118.700 -0.090 0.000 2.434 248 N HA -0.019 4.693 4.740 -0.047 0.000 0.268 248 N C -0.067 175.349 175.510 -0.155 0.000 1.256 248 N CA 0.097 53.090 53.050 -0.095 0.000 0.914 248 N CB 0.455 38.889 38.487 -0.088 0.000 1.088 248 N HN 0.232 nan 8.380 nan 0.000 0.478 249 E N 1.640 121.788 120.200 -0.087 0.000 2.437 249 E HA -0.048 4.274 4.350 -0.047 0.000 0.263 249 E C -0.033 176.508 176.600 -0.099 0.000 1.030 249 E CA 0.315 56.675 56.400 -0.067 0.000 0.934 249 E CB 0.289 30.001 29.700 0.021 0.000 0.943 249 E HN 0.363 nan 8.360 nan 0.000 0.444 250 Y N 1.307 121.588 120.300 -0.032 0.000 2.379 250 Y HA 0.108 4.631 4.550 -0.045 0.000 0.337 250 Y C -1.520 174.344 175.900 -0.061 0.000 1.238 250 Y CA -1.535 56.539 58.100 -0.043 0.000 1.405 250 Y CB -0.201 38.224 38.460 -0.059 0.000 1.310 250 Y HN 0.317 nan 8.280 nan 0.000 0.569 251 P HA 0.024 nan 4.420 nan 0.000 0.270 251 P C -0.722 176.592 177.300 0.024 0.000 1.223 251 P CA 0.104 63.269 63.100 0.108 0.000 0.785 251 P CB 0.474 32.239 31.700 0.109 0.000 0.923 252 H N 2.196 121.248 119.070 -0.030 0.000 2.525 252 H HA 0.334 4.862 4.556 -0.046 0.000 0.339 252 H C 0.436 175.803 175.328 0.066 0.000 1.109 252 H CA -0.013 55.959 56.048 -0.126 0.000 1.352 252 H CB 0.894 30.355 29.762 -0.502 0.000 1.461 252 H HN 0.211 nan 8.280 nan 0.000 0.533 253 R N 2.151 122.741 120.500 0.149 0.000 2.750 253 R HA 0.330 4.642 4.340 -0.047 0.000 0.281 253 R C 0.005 176.268 176.300 -0.060 0.000 0.972 253 R CA -1.107 55.054 56.100 0.100 0.000 0.912 253 R CB 1.707 31.982 30.300 -0.043 0.000 1.187 253 R HN 0.519 nan 8.270 nan 0.000 0.464 254 R N 1.565 121.855 120.500 -0.350 0.000 2.442 254 R HA 0.316 4.627 4.340 -0.047 0.000 0.291 254 R C 0.022 176.173 176.300 -0.249 0.000 1.069 254 R CA -0.147 55.635 56.100 -0.531 0.000 1.022 254 R CB 0.381 30.295 30.300 -0.644 0.000 0.976 254 R HN 0.605 nan 8.270 nan 0.000 0.443 255 I N 2.428 122.897 120.570 -0.169 0.000 2.465 255 I HA 0.228 4.370 4.170 -0.047 0.000 0.291 255 I C -1.030 175.091 176.117 0.006 0.000 1.014 255 I CA -0.649 60.612 61.300 -0.066 0.000 1.093 255 I CB 1.936 39.913 38.000 -0.039 0.000 1.267 255 I HN 0.384 nan 8.210 nan 0.000 0.431 256 D N 7.737 128.133 120.400 -0.006 0.000 2.248 256 D HA 0.585 5.196 4.640 -0.047 0.000 0.246 256 D C -0.755 175.572 176.300 0.045 0.000 1.027 256 D CA 0.098 54.109 54.000 0.020 0.000 0.853 256 D CB 2.490 43.252 40.800 -0.064 0.000 1.243 256 D HN 0.315 nan 8.370 nan 0.000 0.462 257 I N 2.221 122.855 120.570 0.106 0.000 2.476 257 I HA 0.282 4.424 4.170 -0.047 0.000 0.281 257 I C -0.155 175.994 176.117 0.054 0.000 1.040 257 I CA -0.654 60.682 61.300 0.060 0.000 1.094 257 I CB 1.301 39.327 38.000 0.043 0.000 1.219 257 I HN -0.013 nan 8.210 nan 0.000 0.450 258 R N 4.934 125.441 120.500 0.012 0.000 2.265 258 R HA 0.508 4.820 4.340 -0.047 0.000 0.319 258 R C -0.837 175.521 176.300 0.098 0.000 1.006 258 R CA -0.955 55.164 56.100 0.031 0.000 0.880 258 R CB 2.056 32.328 30.300 -0.046 0.000 1.077 258 R HN 0.360 nan 8.270 nan 0.000 0.454 259 L N 5.167 126.457 121.223 0.112 0.000 2.276 259 L HA 0.459 4.771 4.340 -0.047 0.000 0.286 259 L C -0.816 176.243 176.870 0.316 0.000 1.061 259 L CA 0.083 55.023 54.840 0.167 0.000 0.807 259 L CB 0.725 42.812 42.059 0.047 0.000 1.177 259 L HN 0.534 nan 8.230 nan 0.000 0.429 260 I N 6.035 126.853 120.570 0.412 0.000 2.647 260 I HA 0.424 4.566 4.170 -0.047 0.000 0.295 260 I C -2.282 173.991 176.117 0.259 0.000 1.078 260 I CA -2.185 59.352 61.300 0.396 0.000 1.048 260 I CB 2.161 40.381 38.000 0.367 0.000 1.239 260 I HN 0.464 nan 8.210 nan 0.000 0.421 261 P HA -0.010 nan 4.420 nan 0.000 0.266 261 P C 0.207 177.407 177.300 -0.165 0.000 1.195 261 P CA -0.134 62.607 63.100 -0.598 0.000 0.768 261 P CB 0.755 32.150 31.700 -0.509 0.000 0.838 262 K N 3.786 124.086 120.400 -0.167 0.000 2.057 262 K HA -0.184 4.107 4.320 -0.047 0.000 0.207 262 K C 1.220 177.851 176.600 0.051 0.000 1.049 262 K CA 1.994 58.257 56.287 -0.041 0.000 0.931 262 K CB -0.795 31.684 32.500 -0.035 0.000 0.714 262 K HN 0.503 nan 8.250 nan 0.000 0.440 263 D N -0.484 119.924 120.400 0.014 0.000 2.378 263 D HA -0.140 4.472 4.640 -0.047 0.000 0.227 263 D C 0.688 177.051 176.300 0.104 0.000 1.012 263 D CA 0.731 54.774 54.000 0.070 0.000 0.905 263 D CB 0.082 40.898 40.800 0.028 0.000 0.895 263 D HN 0.454 nan 8.370 nan 0.000 0.532 264 Q N -1.344 118.516 119.800 0.101 0.000 2.189 264 Q HA 0.050 4.362 4.340 -0.047 0.000 0.223 264 Q C 0.796 176.894 176.000 0.164 0.000 0.828 264 Q CA -0.459 55.428 55.803 0.139 0.000 0.967 264 Q CB 0.276 29.103 28.738 0.148 0.000 1.139 264 Q HN 0.168 nan 8.270 nan 0.000 0.497 265 Y N 0.351 120.643 120.300 -0.013 0.000 2.089 265 Y HA -0.283 4.239 4.550 -0.047 0.000 0.282 265 Y C 1.267 177.081 175.900 -0.144 0.000 1.139 265 Y CA 1.788 59.807 58.100 -0.135 0.000 1.123 265 Y CB -0.119 38.126 38.460 -0.358 0.000 0.980 265 Y HN 0.092 nan 8.280 nan 0.000 0.493 266 Y N -1.910 118.446 120.300 0.093 0.000 2.616 266 Y HA -0.087 4.430 4.550 -0.054 0.000 0.296 266 Y C 2.587 178.503 175.900 0.028 0.000 1.154 266 Y CA 0.673 58.778 58.100 0.009 0.000 1.325 266 Y CB -0.820 37.713 38.460 0.121 0.000 1.007 266 Y HN 0.208 nan 8.280 nan 0.000 0.542 267 C N -0.722 118.661 119.300 0.139 0.000 2.485 267 C HA 0.036 4.468 4.460 -0.047 0.000 0.278 267 C C 2.950 177.946 174.990 0.010 0.000 1.356 267 C CA 1.210 60.272 59.018 0.073 0.000 1.747 267 C CB -1.211 26.561 27.740 0.054 0.000 2.001 267 C HN 0.737 nan 8.230 nan 0.000 0.501 268 G N 0.175 108.980 108.800 0.008 0.000 2.402 268 G HA2 -0.120 3.812 3.960 -0.047 0.000 0.216 268 G HA3 -0.120 3.812 3.960 -0.047 0.000 0.216 268 G C 1.709 176.688 174.900 0.131 0.000 1.162 268 G CA 1.174 46.320 45.100 0.076 0.000 0.777 268 G HN 0.352 nan 8.290 nan 0.000 0.539 269 V N 0.831 120.722 119.914 -0.040 0.000 2.287 269 V HA -0.165 3.927 4.120 -0.047 0.000 0.248 269 V C 2.703 178.856 176.094 0.098 0.000 1.053 269 V CA 1.734 64.031 62.300 -0.004 0.000 1.027 269 V CB -0.531 31.216 31.823 -0.126 0.000 0.646 269 V HN 0.357 nan 8.190 nan 0.000 0.447 270 L N -0.295 120.995 121.223 0.112 0.000 1.978 270 L HA -0.276 4.035 4.340 -0.047 0.000 0.218 270 L C 2.319 179.251 176.870 0.103 0.000 1.075 270 L CA 2.580 57.504 54.840 0.140 0.000 0.767 270 L CB -1.060 41.078 42.059 0.132 0.000 0.890 270 L HN 0.479 nan 8.230 nan 0.000 0.434 271 Y N -1.070 119.152 120.300 -0.130 0.000 2.224 271 Y HA -0.256 4.266 4.550 -0.046 0.000 0.289 271 Y C 1.964 177.667 175.900 -0.328 0.000 1.146 271 Y CA 1.848 59.764 58.100 -0.307 0.000 1.182 271 Y CB -0.293 37.803 38.460 -0.606 0.000 0.983 271 Y HN 0.251 nan 8.280 nan 0.000 0.524 272 F N -1.412 118.537 119.950 -0.002 0.000 2.754 272 F HA 0.044 4.540 4.527 -0.053 0.000 0.297 272 F C 2.213 177.981 175.800 -0.054 0.000 1.122 272 F CA 0.969 58.922 58.000 -0.078 0.000 1.400 272 F CB -0.632 38.383 39.000 0.024 0.000 1.117 272 F HN -0.110 nan 8.300 nan 0.000 0.587 273 T N -0.705 113.919 114.554 0.117 0.000 2.852 273 T HA 0.086 4.407 4.350 -0.047 0.000 0.256 273 T C 1.853 176.558 174.700 0.009 0.000 1.038 273 T CA 0.810 62.951 62.100 0.068 0.000 1.141 273 T CB -0.864 68.039 68.868 0.058 0.000 0.869 273 T HN 0.319 nan 8.240 nan 0.000 0.439 274 G N 1.805 110.607 108.800 0.003 0.000 2.497 274 G HA2 -0.057 3.874 3.960 -0.047 0.000 1.026 274 G HA3 -0.057 3.874 3.960 -0.047 0.000 1.026 274 G C 0.149 175.056 174.900 0.011 0.000 1.177 274 G CA 0.559 45.687 45.100 0.047 0.000 1.439 274 G HN 0.855 nan 8.290 nan 0.000 0.873 275 S N -1.916 113.844 115.700 0.101 0.000 2.548 275 S HA 0.430 4.872 4.470 -0.047 0.000 0.276 275 S C 0.528 175.175 174.600 0.079 0.000 1.129 275 S CA 0.203 58.442 58.200 0.065 0.000 0.931 275 S CB 2.259 65.507 63.200 0.080 0.000 1.068 275 S HN 0.458 nan 8.310 nan 0.000 0.480 276 D N 2.456 122.865 120.400 0.014 0.000 2.192 276 D HA -0.181 4.431 4.640 -0.047 0.000 0.189 276 D C 1.704 178.021 176.300 0.029 0.000 1.007 276 D CA 2.248 56.245 54.000 -0.005 0.000 0.859 276 D CB -0.332 40.462 40.800 -0.010 0.000 0.936 276 D HN 0.721 nan 8.370 nan 0.000 0.447 277 I N -0.310 120.292 120.570 0.053 0.000 2.315 277 I HA -0.202 3.940 4.170 -0.047 0.000 0.248 277 I C 2.326 178.497 176.117 0.090 0.000 1.117 277 I CA 0.489 61.819 61.300 0.049 0.000 1.404 277 I CB -0.270 37.755 38.000 0.042 0.000 1.071 277 I HN -0.091 nan 8.210 nan 0.000 0.419 278 F N 2.494 122.460 119.950 0.027 0.000 2.102 278 F HA -0.219 4.298 4.527 -0.017 0.000 0.298 278 F C 2.271 178.114 175.800 0.071 0.000 1.105 278 F CA 1.706 59.755 58.000 0.082 0.000 1.239 278 F CB -0.305 38.750 39.000 0.092 0.000 0.991 278 F HN 0.044 nan 8.300 nan 0.000 0.474 279 N N 0.758 119.520 118.700 0.103 0.000 2.223 279 N HA -0.182 4.530 4.740 -0.047 0.000 0.185 279 N C 1.754 177.196 175.510 -0.113 0.000 1.016 279 N CA 1.255 54.291 53.050 -0.024 0.000 0.863 279 N CB -0.420 38.088 38.487 0.035 0.000 0.983 279 N HN 0.367 nan 8.380 nan 0.000 0.429 280 K N 0.521 120.872 120.400 -0.082 0.000 2.062 280 K HA 0.045 4.337 4.320 -0.047 0.000 0.205 280 K C 1.379 177.884 176.600 -0.159 0.000 1.051 280 K CA 0.870 57.101 56.287 -0.094 0.000 0.941 280 K CB 0.128 32.593 32.500 -0.058 0.000 0.719 280 K HN 0.062 nan 8.250 nan 0.000 0.440 281 N N 0.515 119.097 118.700 -0.196 0.000 2.188 281 N HA -0.157 4.555 4.740 -0.047 0.000 0.184 281 N C 1.643 176.926 175.510 -0.378 0.000 1.018 281 N CA 1.182 54.076 53.050 -0.260 0.000 0.858 281 N CB -0.070 38.266 38.487 -0.252 0.000 0.989 281 N HN 0.267 nan 8.380 nan 0.000 0.426 282 M N 0.544 119.855 119.600 -0.481 0.000 2.156 282 M HA -0.038 4.414 4.480 -0.047 0.000 0.264 282 M C 1.963 177.992 176.300 -0.453 0.000 1.067 282 M CA 1.265 56.180 55.300 -0.643 0.000 1.131 282 M CB 0.144 32.392 32.600 -0.586 0.000 1.368 282 M HN -0.038 nan 8.290 nan 0.000 0.416 283 R N -0.088 120.235 120.500 -0.294 0.000 2.120 283 R HA -0.094 4.218 4.340 -0.047 0.000 0.234 283 R C 2.178 178.363 176.300 -0.192 0.000 1.123 283 R CA 1.361 57.340 56.100 -0.201 0.000 0.975 283 R CB -0.420 29.801 30.300 -0.132 0.000 0.866 283 R HN 0.496 nan 8.270 nan 0.000 0.446 284 A N -0.019 122.678 122.820 -0.205 0.000 1.898 284 A HA -0.210 4.082 4.320 -0.047 0.000 0.216 284 A C 1.866 179.338 177.584 -0.187 0.000 1.181 284 A CA 1.634 53.570 52.037 -0.168 0.000 0.620 284 A CB -0.611 18.298 19.000 -0.150 0.000 0.819 284 A HN 0.409 nan 8.150 nan 0.000 0.442 285 H N -0.161 118.670 119.070 -0.397 0.000 2.457 285 H HA 0.170 4.699 4.556 -0.045 0.000 0.294 285 H C 2.056 177.175 175.328 -0.348 0.000 1.064 285 H CA 1.323 57.097 56.048 -0.458 0.000 1.330 285 H CB -0.162 29.052 29.762 -0.914 0.000 1.395 285 H HN 0.389 nan 8.280 nan 0.000 0.541 286 A N 0.847 123.476 122.820 -0.318 0.000 1.851 286 A HA -0.163 4.129 4.320 -0.047 0.000 0.216 286 A C 2.432 179.941 177.584 -0.125 0.000 1.195 286 A CA 1.747 53.668 52.037 -0.193 0.000 0.622 286 A CB -1.049 17.875 19.000 -0.127 0.000 0.831 286 A HN 0.488 nan 8.150 nan 0.000 0.444 287 L N -0.772 120.369 121.223 -0.135 0.000 2.127 287 L HA -0.217 4.095 4.340 -0.047 0.000 0.211 287 L C 2.648 179.437 176.870 -0.134 0.000 1.089 287 L CA 1.698 56.471 54.840 -0.112 0.000 0.757 287 L CB -0.512 41.486 42.059 -0.102 0.000 0.899 287 L HN 0.636 nan 8.230 nan 0.000 0.434 288 E N 0.549 120.633 120.200 -0.193 0.000 2.031 288 E HA -0.214 4.108 4.350 -0.047 0.000 0.193 288 E C 1.642 178.133 176.600 -0.181 0.000 0.994 288 E CA 1.041 57.327 56.400 -0.191 0.000 0.800 288 E CB 0.205 29.762 29.700 -0.239 0.000 0.752 288 E HN 0.226 nan 8.360 nan 0.000 0.447 289 K N -0.299 119.954 120.400 -0.244 0.000 2.551 289 K HA 0.015 4.306 4.320 -0.047 0.000 0.192 289 K C 0.546 177.167 176.600 0.035 0.000 1.027 289 K CA 0.761 57.004 56.287 -0.074 0.000 1.059 289 K CB 0.351 32.816 32.500 -0.058 0.000 0.831 289 K HN 0.380 nan 8.250 nan 0.000 0.508 290 G N 1.393 110.144 108.800 -0.080 0.000 2.291 290 G HA2 -0.249 3.683 3.960 -0.047 0.000 0.271 290 G HA3 -0.249 3.683 3.960 -0.047 0.000 0.271 290 G C -0.395 174.201 174.900 -0.506 0.000 1.099 290 G CA -0.250 44.702 45.100 -0.247 0.000 0.919 290 G HN 0.210 nan 8.290 nan 0.000 0.496 291 F N -1.387 118.488 119.950 -0.126 0.000 2.643 291 F HA 0.786 5.288 4.527 -0.042 0.000 0.314 291 F C 0.262 175.987 175.800 -0.125 0.000 1.096 291 F CA -0.482 57.445 58.000 -0.121 0.000 0.953 291 F CB 2.460 41.390 39.000 -0.117 0.000 1.345 291 F HN 0.098 nan 8.300 nan 0.000 0.468 292 T N 2.986 117.592 114.554 0.087 0.000 2.906 292 T HA 0.640 4.962 4.350 -0.047 0.000 0.302 292 T C -0.907 173.788 174.700 -0.008 0.000 1.002 292 T CA -0.265 61.836 62.100 0.002 0.000 0.988 292 T CB 0.032 68.882 68.868 -0.029 0.000 0.972 292 T HN 0.420 nan 8.240 nan 0.000 0.447 293 I N 5.936 126.482 120.570 -0.039 0.000 2.488 293 I HA 0.533 4.675 4.170 -0.047 0.000 0.299 293 I C 0.350 176.418 176.117 -0.082 0.000 0.984 293 I CA -0.737 60.527 61.300 -0.060 0.000 1.250 293 I CB 1.309 39.258 38.000 -0.086 0.000 1.389 293 I HN 0.719 nan 8.210 nan 0.000 0.488 294 N N 3.149 121.784 118.700 -0.108 0.000 3.344 294 N HA 0.085 4.797 4.740 -0.047 0.000 0.296 294 N C 0.213 175.502 175.510 -0.368 0.000 1.571 294 N CA -0.764 52.163 53.050 -0.205 0.000 0.844 294 N CB 0.699 39.104 38.487 -0.138 0.000 1.718 294 N HN 0.588 nan 8.380 nan 0.000 0.589 295 E N -0.988 118.758 120.200 -0.758 0.000 2.171 295 E HA -0.200 4.122 4.350 -0.047 0.000 0.197 295 E C 0.377 176.556 176.600 -0.701 0.000 0.997 295 E CA 1.731 57.462 56.400 -1.116 0.000 0.810 295 E CB -0.099 28.571 29.700 -1.717 0.000 0.738 295 E HN 0.572 nan 8.360 nan 0.000 0.467 296 Y N -0.454 119.752 120.300 -0.157 0.000 2.500 296 Y HA 0.188 4.711 4.550 -0.045 0.000 0.284 296 Y C 0.817 176.697 175.900 -0.033 0.000 1.118 296 Y CA 0.692 58.752 58.100 -0.066 0.000 1.241 296 Y CB 0.658 39.084 38.460 -0.056 0.000 1.171 296 Y HN -0.003 nan 8.280 nan 0.000 0.540 297 T N -2.203 112.400 114.554 0.083 0.000 2.802 297 T HA 0.507 4.829 4.350 -0.047 0.000 0.311 297 T C -1.379 173.325 174.700 0.007 0.000 1.405 297 T CA -0.712 61.421 62.100 0.055 0.000 1.016 297 T CB 1.651 70.555 68.868 0.059 0.000 1.352 297 T HN 0.057 nan 8.240 nan 0.000 0.498 298 I N 0.932 121.494 120.570 -0.013 0.000 2.418 298 I HA 0.702 4.844 4.170 -0.047 0.000 0.287 298 I C -1.030 175.053 176.117 -0.055 0.000 1.008 298 I CA -0.969 60.306 61.300 -0.042 0.000 1.104 298 I CB 1.149 39.098 38.000 -0.083 0.000 1.264 298 I HN 0.694 nan 8.210 nan 0.000 0.438 299 R N 7.328 127.831 120.500 0.005 0.000 2.621 299 R HA 0.559 4.871 4.340 -0.047 0.000 0.292 299 R C -2.696 173.613 176.300 0.014 0.000 0.969 299 R CA -1.729 54.367 56.100 -0.007 0.000 0.887 299 R CB 1.609 31.893 30.300 -0.028 0.000 1.180 299 R HN 0.335 nan 8.270 nan 0.000 0.450 300 P HA 0.094 nan 4.420 nan 0.000 0.272 300 P C -0.814 176.321 177.300 -0.274 0.000 1.230 300 P CA -0.259 62.628 63.100 -0.354 0.000 0.788 300 P CB 0.655 32.165 31.700 -0.317 0.000 0.949 301 L N 1.676 122.688 121.223 -0.352 0.000 2.280 301 L HA 0.479 4.791 4.340 -0.047 0.000 0.287 301 L C 1.297 178.049 176.870 -0.197 0.000 1.023 301 L CA -0.544 54.165 54.840 -0.219 0.000 0.819 301 L CB 1.026 42.968 42.059 -0.194 0.000 1.212 301 L HN 0.456 nan 8.230 nan 0.000 0.420 302 G N 1.313 110.030 108.800 -0.138 0.000 2.712 302 G HA2 0.153 4.085 3.960 -0.047 0.000 0.258 302 G HA3 0.153 4.085 3.960 -0.047 0.000 0.258 302 G C 0.978 175.819 174.900 -0.097 0.000 1.241 302 G CA -0.402 44.632 45.100 -0.110 0.000 0.923 302 G HN 0.428 nan 8.290 nan 0.000 0.548 303 V N -0.051 119.817 119.914 -0.077 0.000 2.720 303 V HA -0.100 3.992 4.120 -0.047 0.000 0.256 303 V C 2.783 178.843 176.094 -0.057 0.000 1.082 303 V CA 2.814 65.075 62.300 -0.066 0.000 1.101 303 V CB -0.500 31.292 31.823 -0.051 0.000 0.693 303 V HN 0.968 nan 8.190 nan 0.000 0.479 304 T N -3.384 111.138 114.554 -0.054 0.000 3.086 304 T HA 0.338 4.660 4.350 -0.047 0.000 0.250 304 T C 1.329 175.997 174.700 -0.052 0.000 1.074 304 T CA 0.778 62.850 62.100 -0.047 0.000 0.988 304 T CB 0.524 69.369 68.868 -0.039 0.000 0.988 304 T HN 1.325 nan 8.240 nan 0.000 0.530 305 G N 0.681 109.442 108.800 -0.065 0.000 2.140 305 G HA2 -0.154 3.778 3.960 -0.047 0.000 0.211 305 G HA3 -0.154 3.778 3.960 -0.047 0.000 0.211 305 G C -0.177 174.684 174.900 -0.066 0.000 1.013 305 G CA -0.222 44.835 45.100 -0.071 0.000 0.705 305 G HN 0.672 nan 8.290 nan 0.000 0.508 306 V N 1.179 121.054 119.914 -0.065 0.000 2.383 306 V HA 0.691 4.782 4.120 -0.047 0.000 0.275 306 V C 1.146 177.200 176.094 -0.067 0.000 1.036 306 V CA -0.300 61.965 62.300 -0.057 0.000 0.889 306 V CB 1.187 32.981 31.823 -0.048 0.000 0.985 306 V HN 1.265 nan 8.190 nan 0.000 0.459 307 A N 4.733 127.516 122.820 -0.061 0.000 2.566 307 A HA 0.493 4.785 4.320 -0.047 0.000 0.245 307 A C 1.043 178.592 177.584 -0.058 0.000 1.056 307 A CA 0.705 52.703 52.037 -0.064 0.000 0.757 307 A CB -0.128 18.843 19.000 -0.048 0.000 0.979 307 A HN 1.056 nan 8.150 nan 0.000 0.508 308 G N 1.490 110.249 108.800 -0.069 0.000 2.504 308 G HA2 0.468 4.400 3.960 -0.047 0.000 0.257 308 G HA3 0.468 4.400 3.960 -0.047 0.000 0.257 308 G C 0.140 175.014 174.900 -0.042 0.000 1.451 308 G CA -0.059 45.007 45.100 -0.057 0.000 1.059 308 G HN 1.008 nan 8.290 nan 0.000 0.550 309 E N 0.184 120.364 120.200 -0.035 0.000 2.373 309 E HA 0.280 4.602 4.350 -0.047 0.000 0.267 309 E C -2.524 174.059 176.600 -0.029 0.000 1.032 309 E CA -1.497 54.889 56.400 -0.025 0.000 0.889 309 E CB 0.673 30.364 29.700 -0.014 0.000 0.984 309 E HN 0.009 nan 8.360 nan 0.000 0.425 310 P HA -0.062 nan 4.420 nan 0.000 0.262 310 P C -0.790 176.493 177.300 -0.027 0.000 1.182 310 P CA 0.497 63.585 63.100 -0.020 0.000 0.761 310 P CB 0.332 32.033 31.700 0.002 0.000 0.795 311 L N 6.283 127.456 121.223 -0.083 0.000 2.357 311 L HA 0.368 4.680 4.340 -0.047 0.000 0.273 311 L C -1.845 175.062 176.870 0.061 0.000 1.080 311 L CA -2.287 52.492 54.840 -0.103 0.000 0.803 311 L CB 0.403 42.126 42.059 -0.559 0.000 1.174 311 L HN 0.200 nan 8.230 nan 0.000 0.443 312 P HA 0.047 nan 4.420 nan 0.000 0.263 312 P C -1.075 176.398 177.300 0.288 0.000 1.195 312 P CA 0.111 63.332 63.100 0.201 0.000 0.762 312 P CB 0.561 32.366 31.700 0.175 0.000 0.799 313 V N 3.996 124.049 119.914 0.230 0.000 2.524 313 V HA 0.187 4.279 4.120 -0.047 0.000 0.297 313 V C 0.267 176.496 176.094 0.225 0.000 1.035 313 V CA -0.071 62.373 62.300 0.240 0.000 0.867 313 V CB 1.995 33.978 31.823 0.267 0.000 1.004 313 V HN 0.491 nan 8.190 nan 0.000 0.426 314 D N 2.463 122.927 120.400 0.107 0.000 2.479 314 D HA 0.258 4.870 4.640 -0.047 0.000 0.218 314 D C 0.331 176.388 176.300 -0.405 0.000 1.177 314 D CA 0.623 54.650 54.000 0.045 0.000 0.830 314 D CB 1.232 42.048 40.800 0.027 0.000 1.014 314 D HN 0.722 nan 8.370 nan 0.000 0.503 315 S N -1.694 113.744 115.700 -0.437 0.000 2.633 315 S HA 0.159 4.601 4.470 -0.047 0.000 0.271 315 S C 0.597 175.116 174.600 -0.136 0.000 1.112 315 S CA -0.711 57.080 58.200 -0.682 0.000 0.828 315 S CB 1.203 64.154 63.200 -0.415 0.000 1.086 315 S HN -0.127 nan 8.310 nan 0.000 0.461 316 E N 0.463 120.685 120.200 0.036 0.000 2.160 316 E HA -0.210 4.112 4.350 -0.047 0.000 0.195 316 E C 1.552 178.417 176.600 0.441 0.000 0.991 316 E CA 1.633 58.226 56.400 0.322 0.000 0.810 316 E CB -0.227 29.779 29.700 0.510 0.000 0.742 316 E HN 0.601 nan 8.360 nan 0.000 0.466 317 Q N 0.825 120.764 119.800 0.231 0.000 2.096 317 Q HA -0.185 4.127 4.340 -0.047 0.000 0.204 317 Q C 1.694 177.792 176.000 0.163 0.000 0.982 317 Q CA 1.528 57.445 55.803 0.190 0.000 0.850 317 Q CB -0.112 28.543 28.738 -0.138 0.000 0.901 317 Q HN 0.224 nan 8.270 nan 0.000 0.422 318 D N -0.057 120.362 120.400 0.032 0.000 2.133 318 D HA -0.187 4.425 4.640 -0.047 0.000 0.192 318 D C 1.749 178.036 176.300 -0.023 0.000 1.001 318 D CA 1.211 55.162 54.000 -0.082 0.000 0.844 318 D CB -0.243 40.526 40.800 -0.051 0.000 0.944 318 D HN 0.305 nan 8.370 nan 0.000 0.447 319 I N -0.311 120.354 120.570 0.158 0.000 2.179 319 I HA -0.247 3.895 4.170 -0.047 0.000 0.242 319 I C 2.142 178.322 176.117 0.106 0.000 1.088 319 I CA 0.762 62.165 61.300 0.171 0.000 1.357 319 I CB -0.349 37.687 38.000 0.059 0.000 1.051 319 I HN -0.108 nan 8.210 nan 0.000 0.409 320 F N 1.446 121.507 119.950 0.185 0.000 2.095 320 F HA -0.259 4.243 4.527 -0.041 0.000 0.298 320 F C 2.342 178.223 175.800 0.135 0.000 1.104 320 F CA 1.716 59.856 58.000 0.234 0.000 1.232 320 F CB -0.629 38.550 39.000 0.298 0.000 0.987 320 F HN 0.101 nan 8.300 nan 0.000 0.475 321 D N -0.712 119.811 120.400 0.205 0.000 2.106 321 D HA -0.230 4.382 4.640 -0.047 0.000 0.191 321 D C 2.170 178.445 176.300 -0.042 0.000 0.997 321 D CA 1.587 55.606 54.000 0.032 0.000 0.834 321 D CB -0.865 39.866 40.800 -0.114 0.000 0.956 321 D HN 0.221 nan 8.370 nan 0.000 0.448 322 Y N 1.038 121.274 120.300 -0.107 0.000 2.096 322 Y HA -0.188 4.334 4.550 -0.047 0.000 0.278 322 Y C 2.338 177.891 175.900 -0.577 0.000 1.192 322 Y CA 1.043 58.917 58.100 -0.378 0.000 1.143 322 Y CB -0.750 37.393 38.460 -0.529 0.000 0.963 322 Y HN 0.157 nan 8.280 nan 0.000 0.505 323 I N -2.367 118.083 120.570 -0.200 0.000 3.793 323 I HA 0.103 4.245 4.170 -0.047 0.000 0.315 323 I C 0.192 176.407 176.117 0.164 0.000 1.275 323 I CA 0.194 61.417 61.300 -0.127 0.000 1.214 323 I CB -0.512 37.441 38.000 -0.078 0.000 1.018 323 I HN 0.092 nan 8.210 nan 0.000 0.439 324 Q N 0.515 120.431 119.800 0.193 0.000 2.451 324 Q HA -0.216 4.096 4.340 -0.047 0.000 0.305 324 Q C -0.992 175.272 176.000 0.440 0.000 1.345 324 Q CA 0.577 56.536 55.803 0.261 0.000 0.854 324 Q CB -1.348 27.515 28.738 0.209 0.000 1.162 324 Q HN 0.737 nan 8.270 nan 0.000 0.440 325 W N 1.658 123.106 121.300 0.247 0.000 2.666 325 W HA 0.370 5.006 4.660 -0.039 0.000 0.334 325 W C 0.145 176.811 176.519 0.244 0.000 1.051 325 W CA -1.399 56.089 57.345 0.238 0.000 1.224 325 W CB 0.862 30.488 29.460 0.277 0.000 1.405 325 W HN 0.153 nan 8.180 nan 0.000 0.513 326 R N 3.565 124.045 120.500 -0.032 0.000 2.537 326 R HA 0.084 4.396 4.340 -0.047 0.000 0.280 326 R C -0.592 175.496 176.300 -0.354 0.000 1.058 326 R CA -0.348 55.659 56.100 -0.156 0.000 1.057 326 R CB 0.283 30.440 30.300 -0.238 0.000 0.973 326 R HN 0.546 nan 8.270 nan 0.000 0.438 327 Y N 3.027 122.987 120.300 -0.566 0.000 2.569 327 Y HA 0.102 4.591 4.550 -0.101 0.000 0.332 327 Y C -0.330 175.105 175.900 -0.775 0.000 1.120 327 Y CA -0.250 57.161 58.100 -1.149 0.000 1.416 327 Y CB 0.478 38.491 38.460 -0.746 0.000 1.210 327 Y HN 0.555 nan 8.280 nan 0.000 0.528 328 R N 5.217 124.901 120.500 -1.361 0.000 2.254 328 R HA 0.205 4.517 4.340 -0.047 0.000 0.318 328 R C -0.321 175.324 176.300 -1.092 0.000 1.031 328 R CA -0.472 55.130 56.100 -0.830 0.000 0.905 328 R CB 0.435 30.487 30.300 -0.413 0.000 1.050 328 R HN 0.682 nan 8.270 nan 0.000 0.456 329 E N 4.384 124.219 120.200 -0.609 0.000 2.418 329 E HA 0.003 4.325 4.350 -0.047 0.000 0.261 329 E C -1.605 174.788 176.600 -0.345 0.000 1.070 329 E CA -1.450 54.739 56.400 -0.351 0.000 0.931 329 E CB 0.401 30.028 29.700 -0.121 0.000 0.954 329 E HN 0.379 nan 8.360 nan 0.000 0.439 330 P HA -0.189 nan 4.420 nan 0.000 0.216 330 P C 0.930 178.102 177.300 -0.214 0.000 1.150 330 P CA 1.536 64.505 63.100 -0.219 0.000 0.843 330 P CB 0.263 31.893 31.700 -0.117 0.000 0.787 331 K N -0.499 119.798 120.400 -0.172 0.000 2.211 331 K HA -0.109 4.183 4.320 -0.047 0.000 0.204 331 K C 0.777 177.291 176.600 -0.143 0.000 1.047 331 K CA 1.169 57.371 56.287 -0.143 0.000 0.935 331 K CB -0.871 31.555 32.500 -0.122 0.000 0.728 331 K HN 0.306 nan 8.250 nan 0.000 0.452 332 D N 0.709 120.997 120.400 -0.186 0.000 2.427 332 D HA 0.033 4.645 4.640 -0.047 0.000 0.224 332 D C 0.042 176.230 176.300 -0.186 0.000 1.157 332 D CA 0.056 53.961 54.000 -0.158 0.000 0.828 332 D CB 0.222 40.917 40.800 -0.174 0.000 0.974 332 D HN 0.082 nan 8.370 nan 0.000 0.498 333 R N 0.956 121.284 120.500 -0.286 0.000 4.048 333 R HA 0.160 4.471 4.340 -0.047 0.000 0.290 333 R C 0.774 177.006 176.300 -0.113 0.000 1.519 333 R CA -0.201 55.643 56.100 -0.426 0.000 1.446 333 R CB 0.391 30.153 30.300 -0.898 0.000 1.455 333 R HN 0.041 nan 8.270 nan 0.000 0.706 334 S N 0.021 115.738 115.700 0.028 0.000 2.477 334 S HA 0.068 4.510 4.470 -0.047 0.000 0.261 334 S C 0.657 175.334 174.600 0.129 0.000 1.197 334 S CA -0.663 57.603 58.200 0.109 0.000 1.015 334 S CB 0.433 63.773 63.200 0.233 0.000 1.077 334 S HN 0.358 nan 8.310 nan 0.000 0.505 335 E N -0.510 119.734 120.200 0.074 0.000 2.411 335 E HA 0.264 4.585 4.350 -0.047 0.000 0.204 335 E C -0.646 175.810 176.600 -0.240 0.000 1.059 335 E CA -0.295 56.072 56.400 -0.054 0.000 1.112 335 E CB -0.515 29.117 29.700 -0.113 0.000 1.168 335 E HN 0.574 nan 8.360 nan 0.000 0.445 336 H N 0.732 119.857 119.070 0.092 0.000 2.708 336 H HA 0.279 4.806 4.556 -0.049 0.000 0.320 336 H C -1.037 174.365 175.328 0.125 0.000 0.991 336 H CA -0.931 55.162 56.048 0.075 0.000 1.243 336 H CB 0.923 30.728 29.762 0.073 0.000 1.446 336 H HN 0.285 nan 8.280 nan 0.000 0.502 337 H N 3.043 122.141 119.070 0.046 0.000 2.533 337 H HA 0.372 4.898 4.556 -0.049 0.000 0.343 337 H C -0.741 174.494 175.328 -0.156 0.000 1.160 337 H CA -0.164 55.919 56.048 0.058 0.000 1.218 337 H CB 1.203 31.016 29.762 0.085 0.000 1.566 337 H HN 0.590 nan 8.280 nan 0.000 0.522 338 H N 0.000 118.580 119.070 -0.816 0.000 2.539 338 H HA 0.000 4.528 4.556 -0.047 0.000 0.296 338 H CA 0.000 55.664 56.048 -0.641 0.000 1.023 338 H CB 0.000 29.585 29.762 -0.295 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496