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 1ekj_1_F DATA FIRST_RESID 116 DATA SEQUENCE IPKSEASERI KTGFLHFKKE KYDKNPALYG ELAKGQSPPF MVFACSDSRV DATA SEQUENCE CPSHVLDFQP GEAFVVRNVA NLVPPYDQAK YAGTGAAIEY AVLHLKVSNI DATA SEQUENCE VVIGHSACGG IKGLLSFPFD GTYSTDFIEE WVKIGLPAKA KVKAQHGDAP DATA SEQUENCE FAELCTHCEK EAVNASLGNL LTYPFVREGL VNKTLALKGG YYDFVKGSFE DATA SEQUENCE LWGLEFGLSS TFSV 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 116 I HA 0.000 nan 4.170 nan 0.000 0.288 116 I C 0.000 176.116 176.117 -0.001 0.000 1.063 116 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 116 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 117 P HA 0.237 nan 4.420 nan 0.000 0.271 117 P C -0.823 176.476 177.300 -0.002 0.000 1.218 117 P CA 0.289 63.388 63.100 -0.002 0.000 0.780 117 P CB 1.171 32.870 31.700 -0.002 0.000 0.901 118 K N 0.364 120.763 120.400 -0.001 0.000 2.676 118 K HA 0.238 4.558 4.320 0.000 0.000 0.205 118 K C -0.211 176.387 176.600 -0.003 0.000 1.084 118 K CA -0.169 56.117 56.287 -0.002 0.000 1.057 118 K CB -0.031 32.469 32.500 0.000 0.000 0.791 118 K HN 0.692 nan 8.250 nan 0.000 0.484 119 S N 0.342 116.040 115.700 -0.003 0.000 3.177 119 S HA -0.222 4.248 4.470 0.000 0.000 0.853 119 S C 1.081 175.679 174.600 -0.004 0.000 1.035 119 S CA 0.820 59.018 58.200 -0.005 0.000 1.238 119 S CB -0.584 62.612 63.200 -0.007 0.000 0.919 119 S HN 0.598 nan 8.310 nan 0.000 0.291 120 E N 4.087 124.285 120.200 -0.004 0.000 2.070 120 E HA -0.188 4.162 4.350 0.000 0.000 0.197 120 E C 2.293 178.891 176.600 -0.004 0.000 1.004 120 E CA 1.421 57.820 56.400 -0.003 0.000 0.805 120 E CB -0.906 28.792 29.700 -0.005 0.000 0.744 120 E HN 1.212 nan 8.360 nan 0.000 0.451 121 A N 1.721 124.537 122.820 -0.007 0.000 1.859 121 A HA -0.235 4.085 4.320 0.000 0.000 0.217 121 A C 2.495 180.074 177.584 -0.008 0.000 1.198 121 A CA 2.297 54.328 52.037 -0.010 0.000 0.629 121 A CB -0.915 18.076 19.000 -0.014 0.000 0.830 121 A HN 0.309 nan 8.150 nan 0.000 0.446 122 S N -0.612 115.083 115.700 -0.008 0.000 2.399 122 S HA -0.141 4.329 4.470 0.000 0.000 0.231 122 S C 1.914 176.516 174.600 0.003 0.000 1.022 122 S CA 1.542 59.738 58.200 -0.007 0.000 0.983 122 S CB -0.256 62.938 63.200 -0.010 0.000 0.803 122 S HN 0.638 nan 8.310 nan 0.000 0.480 123 E N 1.509 121.713 120.200 0.006 0.000 2.107 123 E HA -0.034 4.316 4.350 0.000 0.000 0.191 123 E C 2.080 178.694 176.600 0.022 0.000 0.982 123 E CA 0.694 57.103 56.400 0.015 0.000 0.809 123 E CB -0.151 29.556 29.700 0.011 0.000 0.756 123 E HN 0.192 nan 8.360 nan 0.000 0.459 124 R N 0.674 121.183 120.500 0.014 0.000 2.091 124 R HA -0.045 4.296 4.340 0.000 0.000 0.238 124 R C 2.068 178.385 176.300 0.028 0.000 1.136 124 R CA 1.642 57.751 56.100 0.016 0.000 0.959 124 R CB -0.856 29.445 30.300 0.002 0.000 0.856 124 R HN 0.324 nan 8.270 nan 0.000 0.437 125 I N 0.466 121.050 120.570 0.023 0.000 2.252 125 I HA -0.214 3.956 4.170 0.000 0.000 0.245 125 I C 2.513 178.679 176.117 0.081 0.000 1.102 125 I CA 1.424 62.745 61.300 0.035 0.000 1.385 125 I CB -0.370 37.631 38.000 0.002 0.000 1.064 125 I HN 0.240 nan 8.210 nan 0.000 0.414 126 K N 0.863 121.305 120.400 0.070 0.000 2.057 126 K HA -0.219 4.101 4.320 0.000 0.000 0.207 126 K C 2.209 178.895 176.600 0.142 0.000 1.049 126 K CA 2.209 58.561 56.287 0.109 0.000 0.931 126 K CB -0.162 32.379 32.500 0.068 0.000 0.714 126 K HN 0.449 nan 8.250 nan 0.000 0.440 127 T N -2.393 112.221 114.554 0.100 0.000 2.857 127 T HA -0.013 4.337 4.350 0.000 0.000 0.266 127 T C 2.055 176.833 174.700 0.131 0.000 1.048 127 T CA 1.081 63.241 62.100 0.099 0.000 1.139 127 T CB -0.735 68.175 68.868 0.070 0.000 0.874 127 T HN 0.311 nan 8.240 nan 0.000 0.455 128 G N 0.701 109.572 108.800 0.119 0.000 2.459 128 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 128 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 128 G C 1.289 176.307 174.900 0.196 0.000 1.183 128 G CA 0.836 46.007 45.100 0.117 0.000 0.776 128 G HN 0.506 nan 8.290 nan 0.000 0.552 129 F N 1.074 121.076 119.950 0.086 0.000 2.234 129 F HA 0.133 4.661 4.527 0.000 0.000 0.299 129 F C 2.339 178.241 175.800 0.171 0.000 1.087 129 F CA 0.836 58.913 58.000 0.128 0.000 1.340 129 F CB -0.084 38.945 39.000 0.049 0.000 1.031 129 F HN 0.039 nan 8.300 nan 0.000 0.500 130 L N -0.591 120.644 121.223 0.021 0.000 2.093 130 L HA -0.219 4.121 4.340 0.000 0.000 0.208 130 L C 2.699 179.504 176.870 -0.109 0.000 1.085 130 L CA 1.336 56.116 54.840 -0.100 0.000 0.755 130 L CB -1.012 41.062 42.059 0.024 0.000 0.904 130 L HN 0.281 nan 8.230 nan 0.000 0.435 131 H N 0.234 119.260 119.070 -0.073 0.000 2.293 131 H HA -0.277 4.279 4.556 0.000 0.000 0.300 131 H C 2.189 177.462 175.328 -0.090 0.000 1.082 131 H CA 2.253 58.270 56.048 -0.052 0.000 1.308 131 H CB -0.408 29.360 29.762 0.009 0.000 1.375 131 H HN 0.299 nan 8.280 nan 0.000 0.495 132 F N 1.983 121.971 119.950 0.063 0.000 2.120 132 F HA -0.185 4.342 4.527 0.000 0.000 0.300 132 F C 2.549 178.200 175.800 -0.248 0.000 1.095 132 F CA 1.901 59.870 58.000 -0.051 0.000 1.249 132 F CB -0.285 38.659 39.000 -0.094 0.000 0.995 132 F HN 0.005 nan 8.300 nan 0.000 0.480 133 K N 1.052 121.064 120.400 -0.647 0.000 2.032 133 K HA -0.187 4.133 4.320 0.000 0.000 0.209 133 K C 2.003 178.337 176.600 -0.442 0.000 1.048 133 K CA 2.059 57.916 56.287 -0.717 0.000 0.927 133 K CB -0.332 31.716 32.500 -0.752 0.000 0.712 133 K HN 0.358 nan 8.250 nan 0.000 0.441 134 K N 0.222 120.416 120.400 -0.344 0.000 2.067 134 K HA -0.021 4.299 4.320 0.000 0.000 0.203 134 K C 1.929 178.375 176.600 -0.257 0.000 1.048 134 K CA 0.982 57.120 56.287 -0.249 0.000 0.954 134 K CB -0.003 32.370 32.500 -0.211 0.000 0.737 134 K HN 0.052 nan 8.250 nan 0.000 0.444 135 E N 0.898 120.913 120.200 -0.309 0.000 2.285 135 E HA -0.066 4.284 4.350 0.000 0.000 0.194 135 E C 1.281 177.760 176.600 -0.203 0.000 0.997 135 E CA 1.081 57.322 56.400 -0.265 0.000 0.845 135 E CB 0.279 29.746 29.700 -0.389 0.000 0.782 135 E HN 0.294 nan 8.360 nan 0.000 0.491 136 K N -1.099 119.111 120.400 -0.317 0.000 2.509 136 K HA 0.079 4.399 4.320 0.000 0.000 0.205 136 K C 1.969 178.285 176.600 -0.474 0.000 1.336 136 K CA -0.116 55.991 56.287 -0.300 0.000 0.912 136 K CB -0.168 32.195 32.500 -0.229 0.000 1.568 136 K HN -0.092 nan 8.250 nan 0.000 0.475 137 Y N 3.364 122.978 120.300 -1.144 0.000 2.053 137 Y HA -0.301 4.249 4.550 0.000 0.000 0.277 137 Y C 1.700 177.275 175.900 -0.540 0.000 1.159 137 Y CA 2.117 59.493 58.100 -1.206 0.000 1.125 137 Y CB -0.130 37.621 38.460 -1.182 0.000 0.969 137 Y HN 0.105 nan 8.280 nan 0.000 0.492 138 D N -0.091 120.173 120.400 -0.226 0.000 2.264 138 D HA -0.150 4.491 4.640 0.000 0.000 0.208 138 D C 1.819 178.030 176.300 -0.148 0.000 0.966 138 D CA 1.059 54.975 54.000 -0.140 0.000 0.864 138 D CB -0.281 40.469 40.800 -0.083 0.000 0.933 138 D HN 0.391 nan 8.370 nan 0.000 0.499 139 K N 0.334 120.638 120.400 -0.160 0.000 2.439 139 K HA -0.016 4.304 4.320 0.000 0.000 0.197 139 K C -0.100 176.466 176.600 -0.057 0.000 1.041 139 K CA 0.550 56.778 56.287 -0.099 0.000 0.970 139 K CB 0.302 32.746 32.500 -0.094 0.000 0.773 139 K HN -0.010 nan 8.250 nan 0.000 0.479 140 N N 0.632 119.304 118.700 -0.047 0.000 2.697 140 N HA 0.077 4.817 4.740 0.000 0.000 0.253 140 N C -2.409 173.097 175.510 -0.006 0.000 1.604 140 N CA -0.811 52.245 53.050 0.009 0.000 0.772 140 N CB 1.622 40.162 38.487 0.087 0.000 1.267 140 N HN 0.046 nan 8.380 nan 0.000 0.510 141 P HA -0.161 nan 4.420 nan 0.000 0.218 141 P C 1.191 178.457 177.300 -0.056 0.000 1.148 141 P CA 1.108 64.151 63.100 -0.095 0.000 0.822 141 P CB 0.549 32.208 31.700 -0.068 0.000 0.784 142 A N -0.166 122.628 122.820 -0.043 0.000 1.897 142 A HA -0.108 4.212 4.320 0.000 0.000 0.215 142 A C 2.221 179.769 177.584 -0.059 0.000 1.181 142 A CA 1.270 53.282 52.037 -0.040 0.000 0.620 142 A CB -1.499 17.480 19.000 -0.036 0.000 0.821 142 A HN 0.183 nan 8.150 nan 0.000 0.443 143 L N -0.997 120.173 121.223 -0.088 0.000 1.961 143 L HA -0.119 4.221 4.340 0.000 0.000 0.210 143 L C 2.193 178.902 176.870 -0.269 0.000 1.072 143 L CA 2.049 56.775 54.840 -0.190 0.000 0.749 143 L CB -1.431 40.471 42.059 -0.261 0.000 0.889 143 L HN 0.445 nan 8.230 nan 0.000 0.432 144 Y N 0.233 120.452 120.300 -0.134 0.000 2.497 144 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 144 Y C 2.460 178.315 175.900 -0.074 0.000 1.137 144 Y CA 1.063 59.088 58.100 -0.125 0.000 1.285 144 Y CB -0.943 37.289 38.460 -0.379 0.000 0.991 144 Y HN 0.329 nan 8.280 nan 0.000 0.556 145 G N -0.392 108.414 108.800 0.010 0.000 2.422 145 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 145 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 145 G C 1.634 176.547 174.900 0.020 0.000 1.140 145 G CA 0.730 45.843 45.100 0.022 0.000 0.775 145 G HN 0.229 nan 8.290 nan 0.000 0.545 146 E N 0.072 120.266 120.200 -0.011 0.000 2.060 146 E HA 0.038 4.388 4.350 0.000 0.000 0.189 146 E C 2.626 179.227 176.600 0.003 0.000 0.974 146 E CA 0.198 56.591 56.400 -0.011 0.000 0.808 146 E CB -0.378 29.302 29.700 -0.033 0.000 0.768 146 E HN 0.251 nan 8.360 nan 0.000 0.453 147 L N 1.211 122.424 121.223 -0.016 0.000 2.189 147 L HA -0.147 4.194 4.340 0.000 0.000 0.214 147 L C 2.252 179.168 176.870 0.077 0.000 1.097 147 L CA 1.545 56.395 54.840 0.016 0.000 0.764 147 L CB -0.969 41.080 42.059 -0.017 0.000 0.900 147 L HN 0.042 nan 8.230 nan 0.000 0.436 148 A N -1.267 121.612 122.820 0.099 0.000 2.125 148 A HA -0.195 4.125 4.320 0.000 0.000 0.219 148 A C 2.327 179.959 177.584 0.081 0.000 1.156 148 A CA 1.465 53.573 52.037 0.119 0.000 0.671 148 A CB -0.359 18.720 19.000 0.132 0.000 0.794 148 A HN 0.422 nan 8.150 nan 0.000 0.459 149 K N -1.635 118.799 120.400 0.057 0.000 2.284 149 K HA 0.319 4.640 4.320 0.000 0.000 0.198 149 K C 0.832 177.458 176.600 0.042 0.000 1.048 149 K CA 0.602 56.915 56.287 0.043 0.000 0.987 149 K CB 0.278 32.795 32.500 0.028 0.000 0.800 149 K HN 0.495 nan 8.250 nan 0.000 0.486 150 G N 0.696 109.522 108.800 0.045 0.000 2.313 150 G HA2 0.114 4.074 3.960 0.000 0.000 0.296 150 G HA3 0.114 4.074 3.960 0.000 0.000 0.296 150 G C -2.102 172.824 174.900 0.044 0.000 1.356 150 G CA -0.946 44.181 45.100 0.045 0.000 0.833 150 G HN 0.087 nan 8.290 nan 0.000 0.552 151 Q N -1.532 118.295 119.800 0.046 0.000 2.356 151 Q HA 0.726 5.066 4.340 0.000 0.000 0.270 151 Q C -0.709 175.299 176.000 0.014 0.000 1.058 151 Q CA -0.664 55.167 55.803 0.047 0.000 0.802 151 Q CB 2.191 30.983 28.738 0.091 0.000 1.303 151 Q HN 1.164 nan 8.270 nan 0.000 0.444 152 S N 0.581 116.287 115.700 0.009 0.000 2.472 152 S HA 0.361 4.831 4.470 0.000 0.000 0.191 152 S C -2.425 172.176 174.600 0.002 0.000 1.244 152 S CA -0.986 57.204 58.200 -0.016 0.000 1.227 152 S CB 0.173 63.361 63.200 -0.021 0.000 1.381 152 S HN 0.663 nan 8.310 nan 0.000 0.394 153 P HA 0.241 nan 4.420 nan 0.000 0.267 153 P C -2.188 175.133 177.300 0.035 0.000 1.205 153 P CA -0.879 62.264 63.100 0.072 0.000 0.765 153 P CB 0.888 32.654 31.700 0.109 0.000 0.828 154 P HA 0.085 nan 4.420 nan 0.000 0.245 154 P C -0.220 176.899 177.300 -0.301 0.000 1.206 154 P CA 0.589 63.599 63.100 -0.151 0.000 0.781 154 P CB 0.246 31.816 31.700 -0.217 0.000 0.994 155 F N -0.049 119.889 119.950 -0.019 0.000 2.538 155 F HA 0.577 5.104 4.527 0.000 0.000 0.325 155 F C 0.564 176.335 175.800 -0.049 0.000 1.066 155 F CA -1.271 56.700 58.000 -0.049 0.000 0.946 155 F CB 1.849 40.758 39.000 -0.153 0.000 1.199 155 F HN -0.341 nan 8.300 nan 0.000 0.473 156 M N 3.235 122.956 119.600 0.202 0.000 2.197 156 M HA 0.724 5.204 4.480 0.000 0.000 0.301 156 M C -2.198 174.160 176.300 0.097 0.000 0.987 156 M CA -0.505 54.888 55.300 0.155 0.000 0.921 156 M CB 1.386 34.090 32.600 0.173 0.000 1.569 156 M HN 0.375 nan 8.290 nan 0.000 0.431 157 V N 4.940 124.824 119.914 -0.050 0.000 2.680 157 V HA 0.566 4.686 4.120 0.000 0.000 0.309 157 V C -1.199 174.821 176.094 -0.124 0.000 1.052 157 V CA -0.532 61.750 62.300 -0.030 0.000 0.908 157 V CB 2.052 33.800 31.823 -0.125 0.000 1.001 157 V HN 0.755 nan 8.190 nan 0.000 0.431 158 F N 2.756 122.731 119.950 0.042 0.000 2.402 158 F HA 0.805 5.332 4.527 0.000 0.000 0.355 158 F C 0.457 176.305 175.800 0.079 0.000 1.123 158 F CA -0.110 57.923 58.000 0.055 0.000 1.021 158 F CB 1.744 40.784 39.000 0.067 0.000 1.160 158 F HN 0.664 nan 8.300 nan 0.000 0.451 159 A N 2.241 125.192 122.820 0.217 0.000 2.532 159 A HA 0.663 4.983 4.320 0.000 0.000 0.290 159 A C -1.189 176.525 177.584 0.217 0.000 1.143 159 A CA -0.741 51.424 52.037 0.212 0.000 0.728 159 A CB 1.048 20.137 19.000 0.149 0.000 1.317 159 A HN 0.774 nan 8.150 nan 0.000 0.414 160 C N -0.197 119.256 119.300 0.254 0.000 2.520 160 C HA 0.472 4.933 4.460 0.000 0.000 0.376 160 C C 1.963 177.043 174.990 0.151 0.000 1.268 160 C CA 0.352 59.524 59.018 0.257 0.000 2.414 160 C CB 0.557 28.554 27.740 0.427 0.000 2.521 160 C HN 0.833 nan 8.230 nan 0.000 0.618 161 S N 1.297 117.072 115.700 0.126 0.000 2.447 161 S HA -0.082 4.388 4.470 0.000 0.000 0.233 161 S C 0.559 175.184 174.600 0.041 0.000 1.006 161 S CA 0.438 58.671 58.200 0.055 0.000 0.957 161 S CB -0.431 62.789 63.200 0.033 0.000 0.773 161 S HN 0.934 nan 8.310 nan 0.000 0.507 162 D N 2.396 122.843 120.400 0.078 0.000 2.877 162 D HA -0.083 4.558 4.640 0.000 0.000 0.220 162 D C 1.138 177.413 176.300 -0.040 0.000 1.089 162 D CA 0.504 54.519 54.000 0.025 0.000 0.811 162 D CB 0.597 41.380 40.800 -0.028 0.000 1.162 162 D HN 0.329 nan 8.370 nan 0.000 0.513 163 S N 3.917 119.582 115.700 -0.058 0.000 2.507 163 S HA -0.118 4.352 4.470 0.000 0.000 0.235 163 S C 1.510 176.030 174.600 -0.133 0.000 0.988 163 S CA 0.505 58.651 58.200 -0.091 0.000 0.944 163 S CB 0.087 63.234 63.200 -0.089 0.000 0.762 163 S HN 0.545 nan 8.310 nan 0.000 0.526 164 R N 0.883 121.288 120.500 -0.157 0.000 2.317 164 R HA 0.193 4.533 4.340 0.000 0.000 0.208 164 R C 0.670 176.953 176.300 -0.028 0.000 0.914 164 R CA 0.640 56.611 56.100 -0.216 0.000 1.060 164 R CB 0.462 30.451 30.300 -0.519 0.000 1.015 164 R HN 0.523 nan 8.270 nan 0.000 0.498 165 V N -3.241 116.674 119.914 0.001 0.000 2.841 165 V HA 0.224 4.345 4.120 0.000 0.000 0.363 165 V C 0.080 176.208 176.094 0.057 0.000 1.330 165 V CA -1.244 61.133 62.300 0.129 0.000 1.207 165 V CB -0.079 31.825 31.823 0.135 0.000 1.318 165 V HN 0.155 nan 8.190 nan 0.000 0.603 166 C N 5.277 124.569 119.300 -0.013 0.000 2.601 166 C HA 0.284 4.744 4.460 0.000 0.000 0.405 166 C C 0.575 175.596 174.990 0.052 0.000 1.441 166 C CA 0.033 59.052 59.018 0.001 0.000 1.555 166 C CB 0.568 28.284 27.740 -0.041 0.000 2.450 166 C HN 0.693 nan 8.230 nan 0.000 0.614 167 P HA -0.113 nan 4.420 nan 0.000 0.219 167 P C 1.526 178.932 177.300 0.178 0.000 1.146 167 P CA 1.567 64.734 63.100 0.111 0.000 0.808 167 P CB 0.057 31.812 31.700 0.093 0.000 0.779 168 S N -1.229 114.566 115.700 0.159 0.000 2.423 168 S HA -0.135 4.335 4.470 0.000 0.000 0.231 168 S C 1.759 176.400 174.600 0.068 0.000 1.014 168 S CA 1.136 59.434 58.200 0.164 0.000 0.965 168 S CB -0.758 62.524 63.200 0.138 0.000 0.785 168 S HN 0.347 nan 8.310 nan 0.000 0.495 169 H N 0.125 119.165 119.070 -0.050 0.000 2.320 169 H HA 0.173 4.729 4.556 0.000 0.000 0.309 169 H C 2.102 177.324 175.328 -0.176 0.000 1.057 169 H CA 1.199 57.192 56.048 -0.092 0.000 1.374 169 H CB -0.552 29.167 29.762 -0.071 0.000 1.421 169 H HN 0.102 nan 8.280 nan 0.000 0.532 170 V N 0.657 120.517 119.914 -0.090 0.000 2.660 170 V HA -0.179 3.941 4.120 0.000 0.000 0.257 170 V C 1.384 177.210 176.094 -0.447 0.000 1.088 170 V CA 1.595 63.677 62.300 -0.363 0.000 1.106 170 V CB -0.438 31.031 31.823 -0.590 0.000 0.686 170 V HN 0.351 nan 8.190 nan 0.000 0.481 171 L N -0.981 120.004 121.223 -0.397 0.000 3.298 171 L HA 0.352 4.692 4.340 0.000 0.000 0.296 171 L C 0.519 176.983 176.870 -0.676 0.000 1.237 171 L CA -0.010 54.454 54.840 -0.626 0.000 1.038 171 L CB 0.306 41.900 42.059 -0.775 0.000 1.423 171 L HN 0.250 nan 8.230 nan 0.000 0.605 172 D N 1.075 121.230 120.400 -0.407 0.000 2.708 172 D HA -0.253 4.387 4.640 0.000 0.000 0.236 172 D C -0.262 175.840 176.300 -0.330 0.000 1.146 172 D CA 0.664 54.471 54.000 -0.321 0.000 0.662 172 D CB -1.196 39.429 40.800 -0.292 0.000 1.059 172 D HN 0.135 nan 8.370 nan 0.000 0.428 173 F N 0.826 120.677 119.950 -0.164 0.000 2.467 173 F HA 0.222 4.749 4.527 0.000 0.000 0.362 173 F C 1.564 177.314 175.800 -0.082 0.000 1.090 173 F CA -0.175 57.736 58.000 -0.149 0.000 1.202 173 F CB 0.696 39.595 39.000 -0.168 0.000 1.113 173 F HN -0.093 nan 8.300 nan 0.000 0.541 174 Q N 5.181 125.069 119.800 0.146 0.000 2.212 174 Q HA 0.307 4.647 4.340 0.000 0.000 0.238 174 Q C -2.267 173.796 176.000 0.104 0.000 0.955 174 Q CA -2.168 53.691 55.803 0.093 0.000 0.906 174 Q CB 0.614 29.379 28.738 0.045 0.000 1.215 174 Q HN 0.300 nan 8.270 nan 0.000 0.478 175 P HA -0.003 nan 4.420 nan 0.000 0.264 175 P C 0.399 177.718 177.300 0.033 0.000 1.193 175 P CA 0.874 64.023 63.100 0.083 0.000 0.763 175 P CB 0.422 32.207 31.700 0.142 0.000 0.810 176 G N 2.754 111.588 108.800 0.057 0.000 2.194 176 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 176 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 176 G C 0.858 175.808 174.900 0.083 0.000 0.987 176 G CA 0.112 45.244 45.100 0.054 0.000 0.635 176 G HN 0.532 nan 8.290 nan 0.000 0.520 177 E N -0.095 120.168 120.200 0.105 0.000 2.099 177 E HA 0.438 4.788 4.350 0.000 0.000 0.191 177 E C 1.266 177.934 176.600 0.113 0.000 0.962 177 E CA 0.835 57.338 56.400 0.172 0.000 0.826 177 E CB 0.284 30.147 29.700 0.272 0.000 0.788 177 E HN 0.752 nan 8.360 nan 0.000 0.461 178 A N 1.050 123.822 122.820 -0.080 0.000 2.343 178 A HA 0.404 4.724 4.320 0.000 0.000 0.308 178 A C -1.319 176.231 177.584 -0.057 0.000 1.092 178 A CA -0.528 51.372 52.037 -0.229 0.000 0.751 178 A CB 0.459 18.903 19.000 -0.926 0.000 1.203 178 A HN 0.173 nan 8.150 nan 0.000 0.452 179 F N 4.002 123.878 119.950 -0.123 0.000 2.421 179 F HA 0.525 5.052 4.527 0.000 0.000 0.358 179 F C -0.360 175.338 175.800 -0.169 0.000 1.115 179 F CA -0.129 57.815 58.000 -0.095 0.000 1.160 179 F CB 0.852 39.828 39.000 -0.040 0.000 1.123 179 F HN 0.321 nan 8.300 nan 0.000 0.508 180 V N 6.831 126.476 119.914 -0.449 0.000 2.513 180 V HA 0.522 4.642 4.120 0.000 0.000 0.299 180 V C -0.569 175.200 176.094 -0.541 0.000 1.035 180 V CA -0.942 61.105 62.300 -0.421 0.000 0.889 180 V CB 1.587 33.241 31.823 -0.282 0.000 0.988 180 V HN 0.513 nan 8.190 nan 0.000 0.440 181 V N 5.348 124.938 119.914 -0.539 0.000 2.495 181 V HA 0.600 4.720 4.120 0.000 0.000 0.298 181 V C -0.138 175.803 176.094 -0.254 0.000 1.031 181 V CA -0.668 61.336 62.300 -0.493 0.000 0.871 181 V CB 1.889 33.238 31.823 -0.790 0.000 0.988 181 V HN 0.856 nan 8.190 nan 0.000 0.432 182 R N 3.933 124.356 120.500 -0.129 0.000 2.561 182 R HA 0.652 4.992 4.340 0.000 0.000 0.297 182 R C -0.991 175.319 176.300 0.016 0.000 0.969 182 R CA -0.663 55.428 56.100 -0.014 0.000 0.879 182 R CB 2.171 32.449 30.300 -0.037 0.000 1.178 182 R HN 0.980 nan 8.270 nan 0.000 0.445 183 N N -1.235 117.527 118.700 0.103 0.000 3.106 183 N HA 0.129 4.869 4.740 0.000 0.000 0.253 183 N C -1.196 174.413 175.510 0.165 0.000 1.506 183 N CA -0.891 52.202 53.050 0.072 0.000 0.876 183 N CB 0.809 39.352 38.487 0.093 0.000 1.452 183 N HN 0.094 nan 8.380 nan 0.000 0.542 184 V N 0.622 120.610 119.914 0.124 0.000 2.434 184 V HA 0.369 4.489 4.120 0.000 0.000 0.281 184 V C 1.202 177.566 176.094 0.451 0.000 1.005 184 V CA 0.890 63.347 62.300 0.261 0.000 1.089 184 V CB -0.719 31.235 31.823 0.219 0.000 0.978 184 V HN 1.270 nan 8.190 nan 0.000 0.474 185 A N 5.323 128.337 122.820 0.323 0.000 2.945 185 A HA -0.207 4.113 4.320 0.000 0.000 0.251 185 A C 1.092 178.821 177.584 0.241 0.000 1.355 185 A CA 0.729 52.918 52.037 0.252 0.000 0.905 185 A CB -2.159 16.971 19.000 0.217 0.000 1.104 185 A HN 2.052 nan 8.150 nan 0.000 0.733 186 N N -2.083 116.795 118.700 0.297 0.000 2.708 186 N HA -0.216 4.525 4.740 0.000 0.000 0.251 186 N C -0.244 175.393 175.510 0.212 0.000 1.017 186 N CA 1.458 54.686 53.050 0.297 0.000 0.742 186 N CB -1.920 36.728 38.487 0.268 0.000 0.943 186 N HN 0.896 nan 8.380 nan 0.000 0.539 187 L N 0.397 121.761 121.223 0.235 0.000 2.326 187 L HA 0.377 4.717 4.340 0.000 0.000 0.278 187 L C 0.573 177.406 176.870 -0.063 0.000 1.092 187 L CA -0.826 54.022 54.840 0.013 0.000 0.810 187 L CB 1.601 43.548 42.059 -0.186 0.000 1.153 187 L HN -0.032 nan 8.230 nan 0.000 0.439 188 V N 5.179 124.925 119.914 -0.279 0.000 2.293 188 V HA 0.283 4.403 4.120 0.000 0.000 0.275 188 V C -1.859 174.066 176.094 -0.282 0.000 1.021 188 V CA -1.504 60.571 62.300 -0.375 0.000 0.815 188 V CB 1.087 32.547 31.823 -0.604 0.000 1.025 188 V HN 0.616 nan 8.190 nan 0.000 0.448 189 P HA 0.293 nan 4.420 nan 0.000 0.274 189 P C -2.693 174.508 177.300 -0.165 0.000 1.246 189 P CA -1.586 61.181 63.100 -0.556 0.000 0.795 189 P CB 0.491 31.342 31.700 -1.415 0.000 1.006 190 P HA 0.062 nan 4.420 nan 0.000 0.276 190 P C -0.330 176.986 177.300 0.026 0.000 1.252 190 P CA -0.354 62.746 63.100 0.000 0.000 0.802 190 P CB 0.314 32.006 31.700 -0.014 0.000 1.035 191 Y N 1.450 121.416 120.300 -0.556 0.000 2.865 191 Y HA -0.022 4.528 4.550 0.000 0.000 0.338 191 Y C 0.164 176.018 175.900 -0.077 0.000 1.269 191 Y CA 1.104 58.833 58.100 -0.619 0.000 1.585 191 Y CB -0.112 37.825 38.460 -0.871 0.000 1.224 191 Y HN 0.304 nan 8.280 nan 0.000 0.554 192 D N 5.733 126.167 120.400 0.057 0.000 2.548 192 D HA 0.056 4.696 4.640 0.000 0.000 0.214 192 D C -0.269 176.040 176.300 0.014 0.000 1.345 192 D CA -0.369 53.712 54.000 0.135 0.000 0.945 192 D CB 1.387 42.306 40.800 0.197 0.000 1.499 192 D HN 0.791 nan 8.370 nan 0.000 0.579 193 Q N 1.405 121.198 119.800 -0.010 0.000 2.297 193 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 193 Q C 1.766 177.772 176.000 0.010 0.000 0.962 193 Q CA 1.375 57.171 55.803 -0.011 0.000 0.879 193 Q CB 0.399 29.153 28.738 0.027 0.000 0.947 193 Q HN 0.515 nan 8.270 nan 0.000 0.462 194 A N 0.715 123.533 122.820 -0.002 0.000 1.943 194 A HA -0.047 4.273 4.320 0.000 0.000 0.213 194 A C 1.671 179.211 177.584 -0.073 0.000 1.181 194 A CA 0.871 52.895 52.037 -0.023 0.000 0.653 194 A CB 0.187 19.176 19.000 -0.019 0.000 0.833 194 A HN 0.096 nan 8.150 nan 0.000 0.451 195 K N -2.285 118.007 120.400 -0.179 0.000 2.365 195 K HA 0.191 4.511 4.320 0.000 0.000 0.195 195 K C -0.388 175.960 176.600 -0.419 0.000 1.079 195 K CA 0.443 56.490 56.287 -0.400 0.000 0.979 195 K CB 0.386 32.425 32.500 -0.769 0.000 0.929 195 K HN 0.559 nan 8.250 nan 0.000 0.523 196 Y N -0.171 120.215 120.300 0.144 0.000 2.634 196 Y HA 0.325 4.875 4.550 0.000 0.000 0.292 196 Y C 1.169 177.162 175.900 0.156 0.000 0.996 196 Y CA -0.727 57.491 58.100 0.197 0.000 1.165 196 Y CB 0.834 39.430 38.460 0.227 0.000 1.194 196 Y HN -0.002 nan 8.280 nan 0.000 0.585 197 A N 0.271 123.207 122.820 0.194 0.000 1.972 197 A HA -0.091 4.229 4.320 0.000 0.000 0.219 197 A C 2.372 180.047 177.584 0.151 0.000 1.169 197 A CA 1.884 54.003 52.037 0.137 0.000 0.635 197 A CB -0.885 18.160 19.000 0.074 0.000 0.810 197 A HN 0.676 nan 8.150 nan 0.000 0.446 198 G N -0.743 108.154 108.800 0.161 0.000 2.459 198 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 198 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 198 G C 1.604 176.609 174.900 0.174 0.000 1.183 198 G CA 1.719 46.894 45.100 0.126 0.000 0.776 198 G HN 0.422 nan 8.290 nan 0.000 0.552 199 T N 0.985 115.702 114.554 0.272 0.000 2.674 199 T HA -0.043 4.307 4.350 0.000 0.000 0.265 199 T C 2.515 177.376 174.700 0.268 0.000 1.039 199 T CA 1.574 63.865 62.100 0.320 0.000 1.150 199 T CB -0.793 68.299 68.868 0.373 0.000 0.864 199 T HN 0.363 nan 8.240 nan 0.000 0.427 200 G N 1.000 109.981 108.800 0.302 0.000 2.450 200 G HA2 -0.070 3.890 3.960 0.000 0.000 0.220 200 G HA3 -0.070 3.890 3.960 0.000 0.000 0.220 200 G C 1.774 176.816 174.900 0.237 0.000 1.130 200 G CA 0.952 46.254 45.100 0.335 0.000 0.760 200 G HN 0.593 nan 8.290 nan 0.000 0.557 201 A N 0.915 123.837 122.820 0.171 0.000 1.969 201 A HA 0.384 4.704 4.320 0.000 0.000 0.218 201 A C 2.764 180.434 177.584 0.144 0.000 1.169 201 A CA 1.940 54.046 52.037 0.115 0.000 0.635 201 A CB -0.560 18.480 19.000 0.066 0.000 0.810 201 A HN 0.683 nan 8.150 nan 0.000 0.445 202 A N 0.095 123.024 122.820 0.182 0.000 1.898 202 A HA -0.024 4.297 4.320 0.000 0.000 0.216 202 A C 2.091 179.850 177.584 0.292 0.000 1.181 202 A CA 1.449 53.651 52.037 0.274 0.000 0.620 202 A CB -0.530 18.566 19.000 0.159 0.000 0.819 202 A HN 0.484 nan 8.150 nan 0.000 0.442 203 I N -0.797 119.903 120.570 0.216 0.000 2.233 203 I HA -0.212 3.958 4.170 0.000 0.000 0.243 203 I C 2.538 178.672 176.117 0.029 0.000 1.093 203 I CA 1.612 63.021 61.300 0.183 0.000 1.380 203 I CB -0.399 37.687 38.000 0.142 0.000 1.067 203 I HN 0.513 nan 8.210 nan 0.000 0.413 204 E N 0.752 120.885 120.200 -0.112 0.000 2.038 204 E HA -0.309 4.041 4.350 0.000 0.000 0.195 204 E C 2.308 178.821 176.600 -0.145 0.000 1.000 204 E CA 1.735 57.831 56.400 -0.507 0.000 0.803 204 E CB -0.231 29.263 29.700 -0.343 0.000 0.750 204 E HN 0.445 nan 8.360 nan 0.000 0.448 205 Y N 0.602 120.824 120.300 -0.130 0.000 2.145 205 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 205 Y C 2.106 177.849 175.900 -0.262 0.000 1.145 205 Y CA 1.777 59.783 58.100 -0.156 0.000 1.148 205 Y CB -0.681 37.659 38.460 -0.201 0.000 0.981 205 Y HN 0.173 nan 8.280 nan 0.000 0.507 206 A N -0.651 121.993 122.820 -0.293 0.000 1.859 206 A HA -0.217 4.103 4.320 0.000 0.000 0.217 206 A C 2.367 179.774 177.584 -0.294 0.000 1.198 206 A CA 2.608 54.364 52.037 -0.470 0.000 0.629 206 A CB -1.413 17.480 19.000 -0.178 0.000 0.830 206 A HN 0.315 nan 8.150 nan 0.000 0.446 207 V N -0.222 119.593 119.914 -0.164 0.000 2.283 207 V HA -0.191 3.929 4.120 0.000 0.000 0.243 207 V C 2.547 178.530 176.094 -0.184 0.000 1.039 207 V CA 1.943 64.172 62.300 -0.119 0.000 1.016 207 V CB -0.687 31.145 31.823 0.016 0.000 0.650 207 V HN 0.536 nan 8.190 nan 0.000 0.449 208 L N -1.256 119.813 121.223 -0.256 0.000 2.209 208 L HA -0.014 4.326 4.340 0.000 0.000 0.207 208 L C 2.504 179.049 176.870 -0.542 0.000 1.094 208 L CA 1.116 55.739 54.840 -0.363 0.000 0.790 208 L CB -0.570 41.231 42.059 -0.430 0.000 0.932 208 L HN 0.459 nan 8.230 nan 0.000 0.447 209 H N -0.695 118.125 119.070 -0.416 0.000 2.406 209 H HA 0.127 4.683 4.556 0.000 0.000 0.304 209 H C 2.203 177.219 175.328 -0.520 0.000 1.042 209 H CA 0.693 56.437 56.048 -0.507 0.000 1.360 209 H CB 0.458 29.743 29.762 -0.794 0.000 1.448 209 H HN 0.221 nan 8.280 nan 0.000 0.553 210 L N 0.788 121.705 121.223 -0.511 0.000 2.418 210 L HA -0.023 4.317 4.340 0.000 0.000 0.218 210 L C 0.361 177.077 176.870 -0.257 0.000 1.125 210 L CA 0.337 54.937 54.840 -0.400 0.000 0.835 210 L CB 0.052 41.816 42.059 -0.492 0.000 0.953 210 L HN 0.111 nan 8.230 nan 0.000 0.454 211 K N -0.035 120.220 120.400 -0.242 0.000 3.125 211 K HA -0.127 4.193 4.320 0.000 0.000 0.268 211 K C 0.014 176.529 176.600 -0.141 0.000 1.078 211 K CA 0.673 56.859 56.287 -0.169 0.000 0.775 211 K CB -2.713 29.704 32.500 -0.140 0.000 1.253 211 K HN 0.327 nan 8.250 nan 0.000 0.486 212 V N -2.124 117.700 119.914 -0.150 0.000 3.139 212 V HA 0.160 4.280 4.120 0.000 0.000 0.307 212 V C 1.461 177.490 176.094 -0.108 0.000 1.095 212 V CA 0.581 62.811 62.300 -0.117 0.000 1.160 212 V CB 1.529 33.302 31.823 -0.082 0.000 1.003 212 V HN 0.267 nan 8.190 nan 0.000 0.489 213 S N 1.476 117.090 115.700 -0.144 0.000 2.505 213 S HA 0.277 4.747 4.470 0.000 0.000 0.216 213 S C 0.437 174.954 174.600 -0.138 0.000 1.018 213 S CA -0.195 57.920 58.200 -0.142 0.000 0.911 213 S CB -0.261 62.834 63.200 -0.176 0.000 0.818 213 S HN 0.902 nan 8.310 nan 0.000 0.497 214 N N 0.728 119.330 118.700 -0.162 0.000 2.242 214 N HA 0.519 5.259 4.740 0.000 0.000 0.292 214 N C -1.600 173.941 175.510 0.051 0.000 1.125 214 N CA -0.356 52.649 53.050 -0.076 0.000 0.783 214 N CB 2.203 40.598 38.487 -0.153 0.000 1.558 214 N HN 0.048 nan 8.380 nan 0.000 0.472 215 I N 1.572 122.203 120.570 0.101 0.000 2.447 215 I HA 0.336 4.506 4.170 0.000 0.000 0.287 215 I C -0.763 175.458 176.117 0.173 0.000 1.023 215 I CA -0.863 60.538 61.300 0.168 0.000 1.083 215 I CB 2.034 40.133 38.000 0.165 0.000 1.245 215 I HN 0.051 nan 8.210 nan 0.000 0.434 216 V N 6.780 126.826 119.914 0.220 0.000 2.487 216 V HA 0.437 4.557 4.120 0.000 0.000 0.298 216 V C -0.175 176.036 176.094 0.196 0.000 1.028 216 V CA -0.785 61.618 62.300 0.173 0.000 0.860 216 V CB 2.033 33.984 31.823 0.213 0.000 0.991 216 V HN 0.373 nan 8.190 nan 0.000 0.427 217 V N 6.354 126.323 119.914 0.092 0.000 2.334 217 V HA 0.508 4.628 4.120 0.000 0.000 0.281 217 V C -0.249 175.869 176.094 0.040 0.000 1.016 217 V CA -0.233 62.130 62.300 0.105 0.000 0.832 217 V CB 1.302 33.123 31.823 -0.003 0.000 0.999 217 V HN 0.722 nan 8.190 nan 0.000 0.439 218 I N 4.344 124.997 120.570 0.138 0.000 2.362 218 I HA 0.651 4.821 4.170 0.000 0.000 0.289 218 I C 0.887 177.123 176.117 0.199 0.000 0.994 218 I CA -0.142 61.240 61.300 0.137 0.000 1.158 218 I CB 1.744 39.882 38.000 0.230 0.000 1.315 218 I HN 0.661 nan 8.210 nan 0.000 0.451 219 G N 3.528 112.451 108.800 0.204 0.000 2.511 219 G HA2 0.681 4.641 3.960 0.000 0.000 0.316 219 G HA3 0.681 4.641 3.960 0.000 0.000 0.316 219 G C -1.144 173.864 174.900 0.180 0.000 1.210 219 G CA -0.219 45.015 45.100 0.223 0.000 0.969 219 G HN 0.799 nan 8.290 nan 0.000 0.492 220 H N -2.539 116.544 119.070 0.021 0.000 3.008 220 H HA 0.656 5.212 4.556 0.000 0.000 0.354 220 H C -0.122 174.973 175.328 -0.388 0.000 1.252 220 H CA -0.448 55.391 56.048 -0.349 0.000 1.117 220 H CB 0.765 30.451 29.762 -0.127 0.000 1.857 220 H HN 0.629 nan 8.280 nan 0.000 0.547 221 S N 0.742 116.062 115.700 -0.634 0.000 2.562 221 S HA 0.409 4.879 4.470 0.000 0.000 0.281 221 S C 0.855 175.266 174.600 -0.315 0.000 1.333 221 S CA -0.332 57.584 58.200 -0.473 0.000 1.052 221 S CB 0.291 63.083 63.200 -0.680 0.000 0.884 221 S HN 1.946 nan 8.310 nan 0.000 0.506 222 A N 0.412 123.145 122.820 -0.144 0.000 2.667 222 A HA -0.172 4.148 4.320 0.000 0.000 0.298 222 A C 0.463 178.115 177.584 0.113 0.000 1.483 222 A CA 0.271 52.317 52.037 0.014 0.000 0.738 222 A CB -2.447 16.627 19.000 0.123 0.000 1.067 222 A HN 1.540 nan 8.150 nan 0.000 0.451 223 C N 0.609 119.857 119.300 -0.086 0.000 2.415 223 C HA 0.564 5.024 4.460 0.000 0.000 0.369 223 C C 2.013 177.031 174.990 0.047 0.000 1.279 223 C CA 0.460 59.408 59.018 -0.117 0.000 1.886 223 C CB -0.289 27.194 27.740 -0.428 0.000 2.468 223 C HN 1.286 nan 8.230 nan 0.000 0.553 224 G N 4.257 113.145 108.800 0.147 0.000 2.418 224 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 224 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 224 G C 1.596 176.572 174.900 0.127 0.000 1.158 224 G CA 1.052 46.230 45.100 0.130 0.000 0.771 224 G HN 1.028 nan 8.290 nan 0.000 0.545 225 G N 1.356 110.249 108.800 0.155 0.000 2.491 225 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 225 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 225 G C 1.665 176.652 174.900 0.146 0.000 1.180 225 G CA 1.054 46.268 45.100 0.190 0.000 0.774 225 G HN 0.307 nan 8.290 nan 0.000 0.562 226 I N 1.153 121.763 120.570 0.067 0.000 2.226 226 I HA -0.108 4.062 4.170 0.000 0.000 0.245 226 I C 2.521 178.647 176.117 0.015 0.000 1.100 226 I CA 1.373 62.687 61.300 0.024 0.000 1.374 226 I CB -0.994 36.980 38.000 -0.044 0.000 1.057 226 I HN 0.257 nan 8.210 nan 0.000 0.413 227 K N 1.075 121.478 120.400 0.006 0.000 2.063 227 K HA -0.165 4.155 4.320 0.000 0.000 0.208 227 K C 2.161 178.786 176.600 0.043 0.000 1.048 227 K CA 1.677 57.974 56.287 0.017 0.000 0.928 227 K CB -0.342 32.197 32.500 0.066 0.000 0.713 227 K HN 0.350 nan 8.250 nan 0.000 0.442 228 G N 1.808 110.608 108.800 0.000 0.000 2.421 228 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 228 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 228 G C 1.407 176.331 174.900 0.040 0.000 1.171 228 G CA 0.888 45.864 45.100 -0.207 0.000 0.775 228 G HN 0.337 nan 8.290 nan 0.000 0.543 229 L N 0.590 121.988 121.223 0.292 0.000 2.021 229 L HA -0.099 4.241 4.340 0.000 0.000 0.215 229 L C 2.677 179.771 176.870 0.372 0.000 1.074 229 L CA 1.712 56.814 54.840 0.437 0.000 0.760 229 L CB -0.603 41.581 42.059 0.208 0.000 0.889 229 L HN 0.239 nan 8.230 nan 0.000 0.433 230 L N -0.823 120.513 121.223 0.188 0.000 2.093 230 L HA -0.165 4.175 4.340 0.000 0.000 0.208 230 L C 2.495 179.535 176.870 0.283 0.000 1.085 230 L CA 1.409 56.363 54.840 0.190 0.000 0.755 230 L CB -0.557 41.512 42.059 0.017 0.000 0.904 230 L HN 0.516 nan 8.230 nan 0.000 0.435 231 S N -1.235 114.578 115.700 0.189 0.000 2.425 231 S HA 0.013 4.483 4.470 0.000 0.000 0.225 231 S C 0.753 175.336 174.600 -0.029 0.000 1.024 231 S CA -0.181 58.040 58.200 0.035 0.000 0.951 231 S CB -0.536 62.584 63.200 -0.133 0.000 0.796 231 S HN 0.099 nan 8.310 nan 0.000 0.498 232 F N 3.402 123.375 119.950 0.038 0.000 2.563 232 F HA 0.181 4.708 4.527 0.000 0.000 0.363 232 F C -0.814 174.936 175.800 -0.083 0.000 1.123 232 F CA -1.812 56.079 58.000 -0.182 0.000 1.307 232 F CB 0.595 39.261 39.000 -0.556 0.000 1.115 232 F HN 0.062 nan 8.300 nan 0.000 0.592 233 P HA -0.041 nan 4.420 nan 0.000 0.234 233 P C 0.156 177.589 177.300 0.221 0.000 1.175 233 P CA 0.506 63.687 63.100 0.136 0.000 0.801 233 P CB 0.102 31.852 31.700 0.084 0.000 0.891 234 F N 1.904 121.924 119.950 0.116 0.000 2.970 234 F HA -0.182 4.345 4.527 0.000 0.000 0.251 234 F C 0.571 176.450 175.800 0.133 0.000 0.993 234 F CA 1.080 59.158 58.000 0.132 0.000 0.869 234 F CB -2.224 36.843 39.000 0.112 0.000 0.762 234 F HN 0.169 nan 8.300 nan 0.000 0.817 235 D N -0.681 119.842 120.400 0.204 0.000 2.525 235 D HA 0.376 5.016 4.640 0.000 0.000 0.229 235 D C 1.594 177.968 176.300 0.123 0.000 1.202 235 D CA 0.522 54.612 54.000 0.149 0.000 0.828 235 D CB 0.356 41.219 40.800 0.105 0.000 1.008 235 D HN 0.544 nan 8.370 nan 0.000 0.493 236 G N 0.833 109.727 108.800 0.156 0.000 2.195 236 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 236 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 236 G C 0.435 175.377 174.900 0.070 0.000 0.984 236 G CA 0.351 45.501 45.100 0.083 0.000 0.633 236 G HN 0.768 nan 8.290 nan 0.000 0.525 237 T N -1.595 113.039 114.554 0.134 0.000 2.823 237 T HA 0.721 5.071 4.350 0.000 0.000 0.279 237 T C -0.886 173.973 174.700 0.264 0.000 0.998 237 T CA -0.846 61.328 62.100 0.124 0.000 0.994 237 T CB 2.459 71.366 68.868 0.066 0.000 0.960 237 T HN 0.362 nan 8.240 nan 0.000 0.448 238 Y N 1.327 121.555 120.300 -0.120 0.000 2.446 238 Y HA 0.550 5.100 4.550 0.000 0.000 0.345 238 Y C 1.051 176.862 175.900 -0.148 0.000 0.984 238 Y CA -1.547 56.438 58.100 -0.192 0.000 1.058 238 Y CB 2.649 41.001 38.460 -0.179 0.000 1.220 238 Y HN 0.896 nan 8.280 nan 0.000 0.455 239 S N -0.883 114.749 115.700 -0.113 0.000 2.629 239 S HA 0.239 4.709 4.470 0.000 0.000 0.236 239 S C -0.011 174.558 174.600 -0.052 0.000 1.010 239 S CA 0.101 58.276 58.200 -0.042 0.000 0.981 239 S CB -0.254 62.955 63.200 0.016 0.000 0.919 239 S HN 0.632 nan 8.310 nan 0.000 0.514 240 T N -1.639 112.842 114.554 -0.122 0.000 2.906 240 T HA 0.570 4.920 4.350 0.000 0.000 0.295 240 T C -0.374 174.304 174.700 -0.037 0.000 1.061 240 T CA -0.542 61.518 62.100 -0.066 0.000 1.000 240 T CB 1.666 70.463 68.868 -0.119 0.000 1.103 240 T HN -0.179 nan 8.240 nan 0.000 0.486 241 D N 0.011 120.394 120.400 -0.029 0.000 2.123 241 D HA 0.158 4.798 4.640 0.000 0.000 0.200 241 D C 0.735 176.783 176.300 -0.420 0.000 0.976 241 D CA 1.367 55.222 54.000 -0.241 0.000 0.831 241 D CB -0.060 40.609 40.800 -0.218 0.000 0.974 241 D HN 0.617 nan 8.370 nan 0.000 0.469 242 F N -1.277 118.725 119.950 0.087 0.000 2.671 242 F HA 0.326 4.854 4.527 0.000 0.000 0.303 242 F C 1.818 177.716 175.800 0.163 0.000 0.935 242 F CA -0.358 57.722 58.000 0.132 0.000 1.136 242 F CB 0.014 39.074 39.000 0.100 0.000 0.929 242 F HN -0.205 nan 8.300 nan 0.000 0.659 243 I N 1.087 121.842 120.570 0.309 0.000 2.113 243 I HA -0.361 3.809 4.170 0.000 0.000 0.242 243 I C 2.107 178.332 176.117 0.180 0.000 1.064 243 I CA 2.002 63.464 61.300 0.270 0.000 1.320 243 I CB -0.448 37.700 38.000 0.246 0.000 1.028 243 I HN 0.221 nan 8.210 nan 0.000 0.406 244 E N 0.160 120.224 120.200 -0.226 0.000 2.077 244 E HA -0.234 4.116 4.350 0.000 0.000 0.193 244 E C 2.190 178.867 176.600 0.128 0.000 0.989 244 E CA 0.918 57.046 56.400 -0.452 0.000 0.800 244 E CB -0.070 28.667 29.700 -1.605 0.000 0.746 244 E HN 0.323 nan 8.360 nan 0.000 0.452 245 E N 0.574 120.950 120.200 0.292 0.000 2.049 245 E HA -0.220 4.130 4.350 0.000 0.000 0.198 245 E C 1.575 178.448 176.600 0.455 0.000 1.007 245 E CA 1.033 57.731 56.400 0.496 0.000 0.809 245 E CB -0.405 29.574 29.700 0.466 0.000 0.749 245 E HN 0.465 nan 8.360 nan 0.000 0.450 246 W N 1.318 122.785 121.300 0.279 0.000 2.353 246 W HA -0.193 4.467 4.660 0.000 0.000 0.319 246 W C 2.004 178.644 176.519 0.200 0.000 1.207 246 W CA 2.368 59.862 57.345 0.248 0.000 1.291 246 W CB -0.154 29.439 29.460 0.221 0.000 1.159 246 W HN 0.028 nan 8.180 nan 0.000 0.478 247 V N 1.170 121.197 119.914 0.190 0.000 3.186 247 V HA -0.242 3.878 4.120 0.000 0.000 0.270 247 V C 2.107 178.171 176.094 -0.049 0.000 1.149 247 V CA 2.195 64.528 62.300 0.055 0.000 1.160 247 V CB -1.241 30.765 31.823 0.305 0.000 0.758 247 V HN 0.327 nan 8.190 nan 0.000 0.516 248 K N 0.917 121.306 120.400 -0.017 0.000 2.360 248 K HA -0.081 4.239 4.320 0.000 0.000 0.201 248 K C 1.898 178.340 176.600 -0.263 0.000 1.046 248 K CA 1.976 58.098 56.287 -0.275 0.000 0.945 248 K CB -0.628 31.859 32.500 -0.023 0.000 0.750 248 K HN 0.508 nan 8.250 nan 0.000 0.464 249 I N 1.878 122.284 120.570 -0.273 0.000 2.399 249 I HA -0.184 3.986 4.170 0.000 0.000 0.254 249 I C 2.216 178.176 176.117 -0.263 0.000 1.146 249 I CA 1.442 62.547 61.300 -0.325 0.000 1.412 249 I CB -0.375 37.279 38.000 -0.576 0.000 1.076 249 I HN 0.481 nan 8.210 nan 0.000 0.432 250 G N -0.115 108.538 108.800 -0.244 0.000 3.042 250 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 250 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 250 G C 1.529 176.322 174.900 -0.178 0.000 1.166 250 G CA -0.261 44.732 45.100 -0.178 0.000 0.767 250 G HN 0.224 nan 8.290 nan 0.000 0.546 251 L N 1.134 122.207 121.223 -0.250 0.000 2.021 251 L HA -0.127 4.213 4.340 0.000 0.000 0.215 251 L C 0.505 177.289 176.870 -0.143 0.000 1.074 251 L CA 1.757 56.445 54.840 -0.252 0.000 0.760 251 L CB -0.920 40.954 42.059 -0.308 0.000 0.889 251 L HN 0.195 nan 8.230 nan 0.000 0.433 252 P HA -0.191 nan 4.420 nan 0.000 0.216 252 P C 1.274 178.535 177.300 -0.065 0.000 1.150 252 P CA 2.025 65.078 63.100 -0.077 0.000 0.837 252 P CB 0.011 31.670 31.700 -0.069 0.000 0.786 253 A N 0.558 123.335 122.820 -0.071 0.000 1.968 253 A HA -0.148 4.173 4.320 0.000 0.000 0.217 253 A C 2.401 179.954 177.584 -0.051 0.000 1.169 253 A CA 1.648 53.651 52.037 -0.057 0.000 0.638 253 A CB -1.088 17.878 19.000 -0.056 0.000 0.812 253 A HN 0.180 nan 8.150 nan 0.000 0.446 254 K N -0.098 120.266 120.400 -0.058 0.000 2.097 254 K HA -0.017 4.303 4.320 0.000 0.000 0.205 254 K C 2.047 178.635 176.600 -0.021 0.000 1.050 254 K CA 1.154 57.419 56.287 -0.036 0.000 0.938 254 K CB -0.317 32.161 32.500 -0.036 0.000 0.718 254 K HN 0.315 nan 8.250 nan 0.000 0.442 255 A N 1.536 124.337 122.820 -0.032 0.000 1.969 255 A HA -0.163 4.157 4.320 0.000 0.000 0.218 255 A C 2.034 179.606 177.584 -0.019 0.000 1.169 255 A CA 1.574 53.599 52.037 -0.020 0.000 0.635 255 A CB -0.376 18.607 19.000 -0.028 0.000 0.810 255 A HN 0.390 nan 8.150 nan 0.000 0.445 256 K N 0.116 120.499 120.400 -0.028 0.000 1.991 256 K HA -0.089 4.231 4.320 0.000 0.000 0.207 256 K C 1.981 178.570 176.600 -0.017 0.000 1.045 256 K CA 1.664 57.932 56.287 -0.030 0.000 0.937 256 K CB -0.403 32.074 32.500 -0.039 0.000 0.720 256 K HN 0.375 nan 8.250 nan 0.000 0.438 257 V N -0.361 119.545 119.914 -0.013 0.000 2.453 257 V HA -0.238 3.882 4.120 0.000 0.000 0.252 257 V C 2.043 178.169 176.094 0.053 0.000 1.068 257 V CA 1.750 64.058 62.300 0.013 0.000 1.070 257 V CB -0.597 31.214 31.823 -0.020 0.000 0.664 257 V HN 0.275 nan 8.190 nan 0.000 0.461 258 K N 0.720 121.137 120.400 0.027 0.000 1.984 258 K HA 0.048 4.368 4.320 0.000 0.000 0.209 258 K C 2.482 179.095 176.600 0.021 0.000 1.046 258 K CA 1.524 57.833 56.287 0.037 0.000 0.934 258 K CB -0.573 31.947 32.500 0.033 0.000 0.717 258 K HN 0.568 nan 8.250 nan 0.000 0.438 259 A N 1.162 123.981 122.820 -0.002 0.000 1.972 259 A HA -0.221 4.099 4.320 0.000 0.000 0.219 259 A C 1.988 179.534 177.584 -0.064 0.000 1.169 259 A CA 1.411 53.432 52.037 -0.026 0.000 0.635 259 A CB -0.384 18.597 19.000 -0.031 0.000 0.810 259 A HN 0.354 nan 8.150 nan 0.000 0.446 260 Q N -1.306 118.447 119.800 -0.077 0.000 2.062 260 Q HA -0.077 4.263 4.340 0.000 0.000 0.196 260 Q C -0.077 175.666 176.000 -0.427 0.000 0.967 260 Q CA 1.078 56.742 55.803 -0.233 0.000 0.832 260 Q CB 0.035 28.644 28.738 -0.216 0.000 0.899 260 Q HN 0.866 nan 8.270 nan 0.000 0.442 261 H N -0.826 118.170 119.070 -0.123 0.000 2.418 261 H HA 0.268 4.824 4.556 0.000 0.000 0.238 261 H C 0.667 175.981 175.328 -0.024 0.000 1.403 261 H CA -0.082 55.917 56.048 -0.081 0.000 1.419 261 H CB 0.697 30.398 29.762 -0.101 0.000 1.463 261 H HN 0.280 nan 8.280 nan 0.000 0.515 262 G N 1.201 110.024 108.800 0.037 0.000 2.806 262 G HA2 -0.305 3.655 3.960 0.000 0.000 0.214 262 G HA3 -0.305 3.655 3.960 0.000 0.000 0.214 262 G C 0.511 175.449 174.900 0.064 0.000 1.331 262 G CA 0.983 46.107 45.100 0.040 0.000 0.807 262 G HN 0.535 nan 8.290 nan 0.000 0.644 263 D N 1.328 121.761 120.400 0.055 0.000 2.538 263 D HA 0.535 5.175 4.640 0.000 0.000 0.234 263 D C 0.763 177.108 176.300 0.074 0.000 1.191 263 D CA 0.254 54.290 54.000 0.060 0.000 0.828 263 D CB 0.397 41.222 40.800 0.041 0.000 0.981 263 D HN 0.457 nan 8.370 nan 0.000 0.490 264 A N 1.889 124.769 122.820 0.099 0.000 2.313 264 A HA 0.436 4.756 4.320 0.000 0.000 0.261 264 A C -1.995 175.642 177.584 0.089 0.000 1.090 264 A CA -1.248 50.851 52.037 0.103 0.000 0.807 264 A CB 0.086 19.178 19.000 0.153 0.000 1.055 264 A HN 0.057 nan 8.150 nan 0.000 0.492 265 P HA 0.023 nan 4.420 nan 0.000 0.271 265 P C 0.535 177.895 177.300 0.100 0.000 1.226 265 P CA -0.063 63.087 63.100 0.082 0.000 0.765 265 P CB 0.348 32.078 31.700 0.050 0.000 0.835 266 F N 4.790 124.736 119.950 -0.005 0.000 2.079 266 F HA -0.382 4.145 4.527 0.000 0.000 0.296 266 F C 2.264 178.046 175.800 -0.031 0.000 1.084 266 F CA 2.748 60.741 58.000 -0.012 0.000 1.236 266 F CB -0.932 38.059 39.000 -0.014 0.000 0.984 266 F HN 0.444 nan 8.300 nan 0.000 0.488 267 A N -0.701 122.153 122.820 0.056 0.000 1.940 267 A HA -0.238 4.082 4.320 0.000 0.000 0.219 267 A C 2.176 179.655 177.584 -0.175 0.000 1.176 267 A CA 1.960 53.962 52.037 -0.058 0.000 0.631 267 A CB -0.845 18.164 19.000 0.015 0.000 0.814 267 A HN 0.618 nan 8.150 nan 0.000 0.446 268 E N -0.790 119.312 120.200 -0.163 0.000 2.046 268 E HA -0.128 4.223 4.350 0.000 0.000 0.190 268 E C 1.840 178.219 176.600 -0.369 0.000 0.982 268 E CA 0.945 57.181 56.400 -0.273 0.000 0.800 268 E CB -0.199 29.396 29.700 -0.176 0.000 0.756 268 E HN 0.444 nan 8.360 nan 0.000 0.449 269 L N 0.709 121.797 121.223 -0.225 0.000 2.043 269 L HA -0.270 4.070 4.340 0.000 0.000 0.212 269 L C 2.480 179.184 176.870 -0.276 0.000 1.075 269 L CA 1.428 56.160 54.840 -0.181 0.000 0.752 269 L CB -1.023 40.928 42.059 -0.180 0.000 0.891 269 L HN 0.302 nan 8.230 nan 0.000 0.432 270 C N -1.140 117.919 119.300 -0.402 0.000 2.413 270 C HA -0.209 4.251 4.460 0.000 0.000 0.276 270 C C 2.818 177.660 174.990 -0.248 0.000 1.236 270 C CA 1.551 60.364 59.018 -0.343 0.000 1.735 270 C CB -1.101 26.428 27.740 -0.350 0.000 2.031 270 C HN 0.586 nan 8.230 nan 0.000 0.474 271 T N -0.734 113.646 114.554 -0.291 0.000 2.746 271 T HA -0.152 4.198 4.350 0.000 0.000 0.267 271 T C 1.623 176.098 174.700 -0.374 0.000 1.039 271 T CA 1.419 63.335 62.100 -0.305 0.000 1.142 271 T CB -0.394 68.263 68.868 -0.352 0.000 0.866 271 T HN 0.583 nan 8.240 nan 0.000 0.444 272 H N 0.063 118.945 119.070 -0.313 0.000 2.293 272 H HA -0.000 4.556 4.556 0.000 0.000 0.300 272 H C 2.773 177.944 175.328 -0.261 0.000 1.082 272 H CA 0.766 56.609 56.048 -0.341 0.000 1.308 272 H CB -0.991 28.521 29.762 -0.416 0.000 1.375 272 H HN 0.342 nan 8.280 nan 0.000 0.495 273 C N 1.386 120.637 119.300 -0.082 0.000 2.425 273 C HA -0.104 4.356 4.460 0.000 0.000 0.277 273 C C 2.595 177.539 174.990 -0.078 0.000 1.280 273 C CA 0.896 59.865 59.018 -0.082 0.000 1.744 273 C CB -0.787 26.898 27.740 -0.092 0.000 1.989 273 C HN 0.580 nan 8.230 nan 0.000 0.491 274 E N 0.055 120.198 120.200 -0.095 0.000 2.118 274 E HA -0.230 4.120 4.350 0.000 0.000 0.195 274 E C 2.178 178.778 176.600 -0.001 0.000 0.992 274 E CA 1.291 57.673 56.400 -0.029 0.000 0.804 274 E CB -0.059 29.672 29.700 0.051 0.000 0.741 274 E HN 0.647 nan 8.360 nan 0.000 0.458 275 K N 0.504 120.821 120.400 -0.137 0.000 2.021 275 K HA -0.127 4.193 4.320 0.000 0.000 0.205 275 K C 2.174 178.772 176.600 -0.002 0.000 1.047 275 K CA 0.984 57.206 56.287 -0.109 0.000 0.943 275 K CB 0.007 32.283 32.500 -0.375 0.000 0.725 275 K HN -0.115 nan 8.250 nan 0.000 0.439 276 E N 0.978 121.139 120.200 -0.066 0.000 2.153 276 E HA -0.138 4.212 4.350 0.000 0.000 0.194 276 E C 1.676 178.276 176.600 -0.000 0.000 0.988 276 E CA 1.326 57.701 56.400 -0.041 0.000 0.811 276 E CB -0.159 29.503 29.700 -0.063 0.000 0.746 276 E HN 0.324 nan 8.360 nan 0.000 0.466 277 A N -0.201 122.617 122.820 -0.003 0.000 1.933 277 A HA -0.155 4.165 4.320 0.000 0.000 0.218 277 A C 2.465 180.064 177.584 0.024 0.000 1.175 277 A CA 1.547 53.579 52.037 -0.009 0.000 0.628 277 A CB -0.680 18.311 19.000 -0.015 0.000 0.814 277 A HN 0.191 nan 8.150 nan 0.000 0.444 278 V N 0.964 120.937 119.914 0.097 0.000 2.343 278 V HA -0.268 3.852 4.120 0.000 0.000 0.247 278 V C 2.312 178.491 176.094 0.141 0.000 1.051 278 V CA 2.179 64.563 62.300 0.141 0.000 1.036 278 V CB -0.933 31.064 31.823 0.289 0.000 0.654 278 V HN 0.567 nan 8.190 nan 0.000 0.451 279 N N 0.686 119.496 118.700 0.184 0.000 2.120 279 N HA -0.125 4.615 4.740 0.000 0.000 0.188 279 N C 1.924 177.472 175.510 0.063 0.000 1.024 279 N CA 1.689 54.836 53.050 0.160 0.000 0.852 279 N CB -0.668 37.888 38.487 0.116 0.000 1.003 279 N HN 0.476 nan 8.380 nan 0.000 0.424 280 A N 0.554 123.385 122.820 0.018 0.000 1.917 280 A HA -0.149 4.171 4.320 0.000 0.000 0.219 280 A C 2.507 180.066 177.584 -0.040 0.000 1.182 280 A CA 1.969 53.992 52.037 -0.023 0.000 0.633 280 A CB -0.814 18.154 19.000 -0.054 0.000 0.819 280 A HN 0.282 nan 8.150 nan 0.000 0.448 281 S N -0.442 115.228 115.700 -0.051 0.000 2.383 281 S HA -0.042 4.428 4.470 0.000 0.000 0.227 281 S C 1.782 176.336 174.600 -0.077 0.000 1.026 281 S CA 1.283 59.421 58.200 -0.102 0.000 0.981 281 S CB -0.399 62.716 63.200 -0.142 0.000 0.818 281 S HN 0.525 nan 8.310 nan 0.000 0.472 282 L N 0.743 121.955 121.223 -0.018 0.000 2.093 282 L HA -0.046 4.295 4.340 0.000 0.000 0.208 282 L C 2.729 179.609 176.870 0.017 0.000 1.085 282 L CA 1.197 56.041 54.840 0.006 0.000 0.755 282 L CB -1.013 41.085 42.059 0.064 0.000 0.904 282 L HN 0.401 nan 8.230 nan 0.000 0.435 283 G N -0.312 108.500 108.800 0.020 0.000 2.422 283 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 283 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 283 G C 1.373 176.281 174.900 0.014 0.000 1.140 283 G CA 0.485 45.596 45.100 0.020 0.000 0.775 283 G HN 0.303 nan 8.290 nan 0.000 0.545 284 N N 0.208 118.910 118.700 0.004 0.000 2.409 284 N HA 0.069 4.809 4.740 0.000 0.000 0.179 284 N C 2.156 177.763 175.510 0.161 0.000 1.032 284 N CA 0.214 53.285 53.050 0.035 0.000 0.898 284 N CB -0.095 38.387 38.487 -0.008 0.000 0.971 284 N HN 0.276 nan 8.380 nan 0.000 0.441 285 L N 0.462 121.750 121.223 0.108 0.000 2.141 285 L HA -0.037 4.303 4.340 0.000 0.000 0.209 285 L C 1.743 178.723 176.870 0.183 0.000 1.094 285 L CA 0.643 55.576 54.840 0.155 0.000 0.763 285 L CB -0.236 41.827 42.059 0.005 0.000 0.908 285 L HN 0.136 nan 8.230 nan 0.000 0.437 286 L N -0.472 120.796 121.223 0.075 0.000 2.551 286 L HA -0.108 4.232 4.340 0.000 0.000 0.228 286 L C 2.391 179.254 176.870 -0.012 0.000 1.153 286 L CA 1.168 56.017 54.840 0.015 0.000 0.851 286 L CB -0.818 41.246 42.059 0.009 0.000 0.959 286 L HN 0.424 nan 8.230 nan 0.000 0.451 287 T N -4.311 110.240 114.554 -0.006 0.000 3.100 287 T HA -0.062 4.288 4.350 0.000 0.000 0.253 287 T C 0.374 174.890 174.700 -0.308 0.000 1.118 287 T CA 0.034 62.037 62.100 -0.161 0.000 1.058 287 T CB -0.299 68.455 68.868 -0.190 0.000 0.953 287 T HN 0.073 nan 8.240 nan 0.000 0.515 288 Y N 2.086 122.295 120.300 -0.151 0.000 2.404 288 Y HA 0.374 4.924 4.550 0.000 0.000 0.344 288 Y C -1.601 173.995 175.900 -0.508 0.000 0.970 288 Y CA -2.698 55.197 58.100 -0.342 0.000 1.180 288 Y CB 1.474 39.680 38.460 -0.423 0.000 1.138 288 Y HN 0.044 nan 8.280 nan 0.000 0.510 289 P HA -0.262 nan 4.420 nan 0.000 0.216 289 P C 1.262 178.467 177.300 -0.159 0.000 1.157 289 P CA 1.829 64.783 63.100 -0.243 0.000 0.880 289 P CB -0.070 31.535 31.700 -0.160 0.000 0.791 290 F N -1.982 118.054 119.950 0.143 0.000 2.333 290 F HA -0.059 4.468 4.527 0.000 0.000 0.300 290 F C 1.867 177.700 175.800 0.056 0.000 1.083 290 F CA 0.523 58.578 58.000 0.091 0.000 1.395 290 F CB -2.057 37.005 39.000 0.103 0.000 1.056 290 F HN -0.241 nan 8.300 nan 0.000 0.529 291 V N 1.057 121.006 119.914 0.058 0.000 2.346 291 V HA -0.166 3.954 4.120 0.000 0.000 0.244 291 V C 2.632 178.690 176.094 -0.060 0.000 1.037 291 V CA 1.697 64.030 62.300 0.054 0.000 1.029 291 V CB -0.591 31.251 31.823 0.031 0.000 0.663 291 V HN 0.257 nan 8.190 nan 0.000 0.454 292 R N -0.020 120.420 120.500 -0.100 0.000 2.091 292 R HA -0.231 4.109 4.340 0.000 0.000 0.238 292 R C 2.340 178.576 176.300 -0.107 0.000 1.136 292 R CA 1.852 57.857 56.100 -0.159 0.000 0.959 292 R CB -0.346 29.896 30.300 -0.097 0.000 0.856 292 R HN 0.658 nan 8.270 nan 0.000 0.437 293 E N 0.164 120.349 120.200 -0.024 0.000 2.110 293 E HA -0.148 4.202 4.350 0.000 0.000 0.193 293 E C 2.001 178.604 176.600 0.006 0.000 0.988 293 E CA 1.334 57.743 56.400 0.015 0.000 0.804 293 E CB -0.162 29.572 29.700 0.056 0.000 0.745 293 E HN 0.415 nan 8.360 nan 0.000 0.458 294 G N 0.950 109.750 108.800 0.000 0.000 2.408 294 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 294 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 294 G C 1.548 176.420 174.900 -0.048 0.000 1.150 294 G CA 0.631 45.725 45.100 -0.010 0.000 0.776 294 G HN 0.207 nan 8.290 nan 0.000 0.542 295 L N 0.146 121.283 121.223 -0.143 0.000 2.093 295 L HA -0.029 4.311 4.340 0.000 0.000 0.208 295 L C 2.937 179.788 176.870 -0.030 0.000 1.085 295 L CA 0.216 54.915 54.840 -0.234 0.000 0.755 295 L CB -0.421 41.172 42.059 -0.776 0.000 0.904 295 L HN 0.067 nan 8.230 nan 0.000 0.435 296 V N 0.274 120.202 119.914 0.024 0.000 2.261 296 V HA -0.247 3.873 4.120 0.000 0.000 0.246 296 V C 1.815 177.984 176.094 0.125 0.000 1.047 296 V CA 1.804 64.224 62.300 0.200 0.000 1.015 296 V CB -0.560 31.355 31.823 0.154 0.000 0.642 296 V HN 0.527 nan 8.190 nan 0.000 0.446 297 N N 0.130 118.869 118.700 0.065 0.000 2.571 297 N HA -0.038 4.702 4.740 0.000 0.000 0.189 297 N C 0.588 176.123 175.510 0.041 0.000 1.154 297 N CA 0.211 53.289 53.050 0.046 0.000 0.907 297 N CB -0.278 38.224 38.487 0.025 0.000 0.977 297 N HN 0.520 nan 8.380 nan 0.000 0.449 298 K N -0.695 119.738 120.400 0.055 0.000 3.035 298 K HA -0.164 4.156 4.320 0.000 0.000 0.262 298 K C 0.255 176.864 176.600 0.014 0.000 1.024 298 K CA 1.132 57.447 56.287 0.047 0.000 0.748 298 K CB -2.158 30.377 32.500 0.058 0.000 1.247 298 K HN 0.473 nan 8.250 nan 0.000 0.482 299 T N -2.528 112.026 114.554 -0.000 0.000 3.054 299 T HA 0.371 4.721 4.350 0.000 0.000 0.255 299 T C 0.128 174.810 174.700 -0.031 0.000 1.035 299 T CA -0.406 61.682 62.100 -0.019 0.000 0.941 299 T CB 0.333 69.188 68.868 -0.022 0.000 1.026 299 T HN 0.142 nan 8.240 nan 0.000 0.533 300 L N 1.163 122.371 121.223 -0.025 0.000 2.472 300 L HA 0.835 5.175 4.340 0.000 0.000 0.260 300 L C -1.675 175.180 176.870 -0.026 0.000 0.963 300 L CA -0.946 53.875 54.840 -0.032 0.000 0.829 300 L CB 2.030 44.073 42.059 -0.028 0.000 1.348 300 L HN 0.219 nan 8.230 nan 0.000 0.408 301 A N 3.798 126.607 122.820 -0.019 0.000 2.414 301 A HA 0.841 5.161 4.320 0.000 0.000 0.306 301 A C -1.970 175.624 177.584 0.017 0.000 1.054 301 A CA -0.459 51.581 52.037 0.005 0.000 0.724 301 A CB 1.408 20.418 19.000 0.016 0.000 1.267 301 A HN 0.495 nan 8.150 nan 0.000 0.418 302 L N 1.639 122.877 121.223 0.025 0.000 2.317 302 L HA 0.611 4.951 4.340 0.000 0.000 0.281 302 L C 0.095 176.984 176.870 0.033 0.000 1.024 302 L CA 0.162 55.021 54.840 0.031 0.000 0.810 302 L CB 1.431 43.502 42.059 0.020 0.000 1.240 302 L HN 0.752 nan 8.230 nan 0.000 0.427 303 K N 1.309 121.711 120.400 0.004 0.000 2.469 303 K HA 0.761 5.081 4.320 0.000 0.000 0.254 303 K C -0.474 175.968 176.600 -0.264 0.000 0.939 303 K CA -0.875 55.364 56.287 -0.081 0.000 0.812 303 K CB 2.374 34.873 32.500 -0.000 0.000 1.301 303 K HN 0.723 nan 8.250 nan 0.000 0.433 304 G N 0.209 108.572 108.800 -0.728 0.000 2.400 304 G HA2 0.683 4.643 3.960 0.000 0.000 0.333 304 G HA3 0.683 4.643 3.960 0.000 0.000 0.333 304 G C -0.699 173.237 174.900 -1.606 0.000 1.143 304 G CA -0.660 43.669 45.100 -1.285 0.000 0.914 304 G HN 0.584 nan 8.290 nan 0.000 0.480 305 G N -1.120 107.062 108.800 -1.031 0.000 2.642 305 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 305 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 305 G C -2.245 172.484 174.900 -0.284 0.000 1.341 305 G CA -0.734 43.975 45.100 -0.652 0.000 0.916 305 G HN 0.695 nan 8.290 nan 0.000 0.474 306 Y N 0.677 120.672 120.300 -0.507 0.000 2.323 306 Y HA 0.515 5.065 4.550 0.000 0.000 0.322 306 Y C -2.111 173.596 175.900 -0.320 0.000 1.133 306 Y CA -1.414 56.572 58.100 -0.190 0.000 1.093 306 Y CB 1.691 40.205 38.460 0.089 0.000 1.203 306 Y HN 0.637 nan 8.280 nan 0.000 0.427 307 Y N 6.492 126.435 120.300 -0.595 0.000 2.342 307 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 307 Y C -0.940 174.629 175.900 -0.551 0.000 0.965 307 Y CA -1.357 56.581 58.100 -0.271 0.000 1.159 307 Y CB 0.862 39.423 38.460 0.169 0.000 1.157 307 Y HN 0.648 nan 8.280 nan 0.000 0.486 308 D N 6.946 126.964 120.400 -0.638 0.000 2.467 308 D HA 0.065 4.705 4.640 0.000 0.000 0.220 308 D C 0.307 176.182 176.300 -0.708 0.000 1.103 308 D CA -0.448 53.116 54.000 -0.726 0.000 0.886 308 D CB -0.029 40.601 40.800 -0.283 0.000 1.025 308 D HN 0.495 nan 8.370 nan 0.000 0.514 309 F N 2.271 121.716 119.950 -0.840 0.000 2.802 309 F HA 0.088 4.615 4.527 0.000 0.000 0.300 309 F C 1.293 176.965 175.800 -0.213 0.000 1.168 309 F CA -0.325 57.319 58.000 -0.594 0.000 1.433 309 F CB -0.879 37.783 39.000 -0.564 0.000 1.115 309 F HN 0.113 nan 8.300 nan 0.000 0.582 310 V N 0.933 120.844 119.914 -0.004 0.000 2.273 310 V HA -0.145 3.975 4.120 0.000 0.000 0.242 310 V C 1.945 178.064 176.094 0.042 0.000 1.035 310 V CA 1.705 64.054 62.300 0.082 0.000 1.013 310 V CB -0.502 31.320 31.823 -0.002 0.000 0.652 310 V HN 0.123 nan 8.190 nan 0.000 0.452 311 K N 0.821 121.219 120.400 -0.004 0.000 2.444 311 K HA 0.317 4.637 4.320 0.000 0.000 0.193 311 K C 1.086 177.719 176.600 0.056 0.000 1.024 311 K CA 0.622 56.924 56.287 0.026 0.000 1.077 311 K CB -0.421 32.091 32.500 0.020 0.000 0.833 311 K HN 0.497 nan 8.250 nan 0.000 0.517 312 G N 1.563 110.404 108.800 0.068 0.000 2.350 312 G HA2 -0.285 3.675 3.960 0.000 0.000 0.298 312 G HA3 -0.285 3.675 3.960 0.000 0.000 0.298 312 G C -0.105 174.906 174.900 0.184 0.000 1.037 312 G CA 0.588 45.776 45.100 0.147 0.000 1.074 312 G HN 0.405 nan 8.290 nan 0.000 0.511 313 S N -1.170 114.642 115.700 0.188 0.000 2.704 313 S HA 0.883 5.353 4.470 0.000 0.000 0.296 313 S C -0.954 173.874 174.600 0.379 0.000 1.138 313 S CA -1.099 57.244 58.200 0.239 0.000 0.875 313 S CB 2.812 66.108 63.200 0.160 0.000 1.151 313 S HN 1.252 nan 8.310 nan 0.000 0.500 314 F N 0.384 120.449 119.950 0.192 0.000 2.607 314 F HA 0.490 5.017 4.527 0.000 0.000 0.322 314 F C -0.694 175.238 175.800 0.220 0.000 1.176 314 F CA -0.285 57.843 58.000 0.212 0.000 0.977 314 F CB 1.721 40.809 39.000 0.148 0.000 1.242 314 F HN 0.804 nan 8.300 nan 0.000 0.465 315 E N 5.085 125.224 120.200 -0.102 0.000 2.166 315 E HA 0.514 4.864 4.350 0.000 0.000 0.275 315 E C -1.834 174.817 176.600 0.084 0.000 0.941 315 E CA -1.005 55.476 56.400 0.135 0.000 0.784 315 E CB 2.177 32.044 29.700 0.279 0.000 1.115 315 E HN 0.570 nan 8.360 nan 0.000 0.399 316 L N 5.530 126.916 121.223 0.271 0.000 2.385 316 L HA 0.607 4.947 4.340 0.000 0.000 0.273 316 L C -1.773 175.322 176.870 0.373 0.000 0.990 316 L CA -0.368 54.604 54.840 0.221 0.000 0.821 316 L CB 0.893 43.118 42.059 0.276 0.000 1.279 316 L HN 0.580 nan 8.230 nan 0.000 0.412 317 W N 3.346 124.699 121.300 0.089 0.000 3.062 317 W HA 0.946 5.606 4.660 0.000 0.000 0.336 317 W C -0.694 175.880 176.519 0.091 0.000 1.224 317 W CA -0.840 56.551 57.345 0.076 0.000 1.159 317 W CB 1.178 30.665 29.460 0.045 0.000 1.454 317 W HN 0.814 nan 8.180 nan 0.000 0.569 318 G N 0.814 109.793 108.800 0.298 0.000 2.642 318 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 318 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 318 G C -2.434 172.595 174.900 0.215 0.000 1.341 318 G CA -1.344 43.859 45.100 0.173 0.000 0.916 318 G HN 0.840 nan 8.290 nan 0.000 0.474 319 L N 0.835 122.158 121.223 0.166 0.000 2.281 319 L HA 0.474 4.814 4.340 0.000 0.000 0.285 319 L C -0.076 176.904 176.870 0.183 0.000 1.074 319 L CA -0.634 54.314 54.840 0.179 0.000 0.817 319 L CB 0.851 43.004 42.059 0.157 0.000 1.168 319 L HN 0.326 nan 8.230 nan 0.000 0.434 320 E N 5.379 125.683 120.200 0.174 0.000 2.257 320 E HA 0.172 4.522 4.350 0.000 0.000 0.278 320 E C -1.393 175.334 176.600 0.212 0.000 1.049 320 E CA 0.311 56.805 56.400 0.156 0.000 0.876 320 E CB 0.889 30.650 29.700 0.102 0.000 1.035 320 E HN 0.503 nan 8.360 nan 0.000 0.419 321 F N 1.464 121.441 119.950 0.046 0.000 2.617 321 F HA 0.549 5.076 4.527 0.000 0.000 0.325 321 F C -0.090 175.730 175.800 0.035 0.000 1.179 321 F CA -0.028 57.995 58.000 0.039 0.000 0.965 321 F CB 1.653 40.676 39.000 0.038 0.000 1.232 321 F HN 0.476 nan 8.300 nan 0.000 0.461 322 G N 4.936 113.552 108.800 -0.306 0.000 2.340 322 G HA2 0.288 4.248 3.960 0.000 0.000 0.300 322 G HA3 0.288 4.248 3.960 0.000 0.000 0.300 322 G C -2.160 172.640 174.900 -0.166 0.000 1.488 322 G CA -1.159 43.858 45.100 -0.138 0.000 0.878 322 G HN 0.706 nan 8.290 nan 0.000 0.618 323 L N 1.401 122.573 121.223 -0.086 0.000 2.397 323 L HA 0.476 4.816 4.340 0.000 0.000 0.271 323 L C 1.530 178.393 176.870 -0.011 0.000 1.148 323 L CA -0.440 54.367 54.840 -0.056 0.000 0.825 323 L CB 1.294 43.339 42.059 -0.025 0.000 1.117 323 L HN 0.819 nan 8.230 nan 0.000 0.456 324 S N 1.246 116.957 115.700 0.019 0.000 2.671 324 S HA 0.336 4.806 4.470 0.000 0.000 0.272 324 S C 0.215 174.863 174.600 0.079 0.000 1.174 324 S CA -0.898 57.348 58.200 0.076 0.000 1.004 324 S CB 1.168 64.456 63.200 0.146 0.000 1.077 324 S HN 0.538 nan 8.310 nan 0.000 0.553 325 S N 0.756 116.501 115.700 0.075 0.000 2.584 325 S HA 0.281 4.751 4.470 0.000 0.000 0.270 325 S C 0.023 174.561 174.600 -0.105 0.000 1.346 325 S CA -0.370 57.766 58.200 -0.107 0.000 1.018 325 S CB 0.180 63.178 63.200 -0.338 0.000 0.899 325 S HN 0.744 nan 8.310 nan 0.000 0.542 326 T N 3.391 117.843 114.554 -0.170 0.000 2.728 326 T HA 0.355 4.705 4.350 0.000 0.000 0.296 326 T C -0.582 173.992 174.700 -0.210 0.000 0.940 326 T CA -0.068 61.996 62.100 -0.060 0.000 1.013 326 T CB -0.298 68.550 68.868 -0.033 0.000 0.912 326 T HN 0.292 nan 8.240 nan 0.000 0.484 327 F N 2.347 122.291 119.950 -0.009 0.000 2.371 327 F HA 0.363 4.890 4.527 0.000 0.000 0.363 327 F C 1.007 176.803 175.800 -0.007 0.000 1.122 327 F CA -0.737 57.258 58.000 -0.008 0.000 1.129 327 F CB 0.735 39.730 39.000 -0.009 0.000 1.173 327 F HN 0.380 nan 8.300 nan 0.000 0.489 328 S N 3.252 119.000 115.700 0.080 0.000 2.508 328 S HA 0.798 5.268 4.470 0.000 0.000 0.284 328 S C -0.167 174.469 174.600 0.060 0.000 1.192 328 S CA -0.708 57.525 58.200 0.055 0.000 1.070 328 S CB 1.496 64.703 63.200 0.012 0.000 1.004 328 S HN 0.460 nan 8.310 nan 0.000 0.493 329 V N 0.000 119.945 119.914 0.051 0.000 2.409 329 V HA 0.000 4.120 4.120 0.000 0.000 0.244 329 V CA 0.000 62.324 62.300 0.040 0.000 1.235 329 V CB 0.000 31.849 31.823 0.043 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556