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 2gnx_1_A DATA FIRST_RESID 101 DATA SEQUENCE ?????????? ?????????? ?XPHLSEQLC FFVQARXEIA DFYEKXYALS DATA SEQUENCE TQKFINTEEL VSTLDTILRK YSXXXXXXXX XPLESSFQLE VGVLSHLLKA DATA SEQUENCE QAQISEWKFL PSLVTLHNAH TKLQSWGQTF EKQRXXXXXX XXXXXXXXXX DATA SEQUENCE PPHLFLWLXK LKTXLLAKFS FYFHEALSRQ TTASEXKALT AKANPDLFGK DATA SEQUENCE ISSFIRKYDA ANVSLIFDXX XXXXXXXXXX XXXXXXXXXX XXXXQYPAVV DATA SEQUENCE SLPSDRPVXH WPNVIXIXTD RASDLNSLEK VVHFYDDKVQ STYFLTRPEP DATA SEQUENCE HFTIVVIFES KKSERDSHFI SFLNELSLAL KNPKVFASLK 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 101 ? HA 0.000 nan 9999.000 nan 0.000 0.000 101 ? C 0.000 9998.920 9999.000 -0.130 0.000 0.000 101 ? CA 0.000 9998.940 9999.000 -0.107 0.000 0.000 101 ? CB 0.000 9998.920 9999.000 -0.139 0.000 0.000 124 H N -2.158 116.903 119.070 -0.016 0.000 3.264 124 H HA 0.180 4.736 4.556 0.000 0.000 0.224 124 H C -1.497 173.819 175.328 -0.020 0.000 1.628 124 H CA 0.734 56.772 56.048 -0.017 0.000 1.360 124 H CB -0.884 28.867 29.762 -0.018 0.000 1.705 124 H HN 0.416 nan 8.280 nan 0.000 0.809 125 L N -2.517 118.935 121.223 0.381 0.000 3.383 125 L HA 0.455 4.795 4.340 0.000 0.000 0.223 125 L C 1.498 178.406 176.870 0.063 0.000 1.403 125 L CA 1.638 56.577 54.840 0.166 0.000 1.603 125 L CB -1.054 41.092 42.059 0.145 0.000 1.637 125 L HN 1.059 nan 8.230 nan 0.000 0.525 126 S N -0.179 115.549 115.700 0.047 0.000 1.891 126 S HA -0.325 4.145 4.470 0.000 0.000 0.224 126 S C 0.681 175.259 174.600 -0.037 0.000 0.993 126 S CA 1.782 59.973 58.200 -0.014 0.000 1.595 126 S CB -2.275 60.880 63.200 -0.076 0.000 2.103 126 S HN 1.284 nan 8.310 nan 0.000 0.555 127 E N 2.763 122.934 120.200 -0.048 0.000 2.815 127 E HA 0.413 4.763 4.350 0.000 0.000 0.211 127 E C 1.231 177.785 176.600 -0.076 0.000 1.004 127 E CA 0.180 56.540 56.400 -0.067 0.000 1.173 127 E CB -0.087 29.566 29.700 -0.077 0.000 1.163 127 E HN 0.871 nan 8.360 nan 0.000 0.449 128 Q N 0.618 120.380 119.800 -0.063 0.000 2.084 128 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 128 Q C 0.486 176.416 176.000 -0.117 0.000 0.978 128 Q CA 0.739 56.501 55.803 -0.068 0.000 0.844 128 Q CB -0.340 28.370 28.738 -0.047 0.000 0.898 128 Q HN 0.393 nan 8.270 nan 0.000 0.426 129 L N 1.530 122.665 121.223 -0.147 0.000 2.638 129 L HA 0.053 4.393 4.340 0.000 0.000 0.273 129 L C -0.607 176.055 176.870 -0.348 0.000 1.147 129 L CA -0.418 54.262 54.840 -0.267 0.000 0.941 129 L CB 0.207 42.126 42.059 -0.232 0.000 1.251 129 L HN 0.371 nan 8.230 nan 0.000 0.479 130 C N 4.629 123.682 119.300 -0.412 0.000 2.892 130 C HA 0.333 4.793 4.460 0.000 0.000 0.360 130 C C 0.723 175.566 174.990 -0.245 0.000 1.054 130 C CA -0.763 58.076 59.018 -0.298 0.000 1.326 130 C CB -0.066 27.600 27.740 -0.123 0.000 1.806 130 C HN 0.762 nan 8.230 nan 0.000 0.490 131 F N 3.831 123.815 119.950 0.057 0.000 2.772 131 F HA 0.133 4.660 4.527 0.000 0.000 0.302 131 F C 1.454 177.166 175.800 -0.148 0.000 1.225 131 F CA 0.101 58.128 58.000 0.046 0.000 1.429 131 F CB -0.480 38.652 39.000 0.220 0.000 1.104 131 F HN 0.685 nan 8.300 nan 0.000 0.550 132 F N 0.637 120.500 119.950 -0.145 0.000 2.039 132 F HA -0.167 4.360 4.527 0.000 0.000 0.294 132 F C 2.138 177.796 175.800 -0.236 0.000 1.130 132 F CA 1.558 59.390 58.000 -0.279 0.000 1.189 132 F CB -0.559 38.316 39.000 -0.209 0.000 0.983 132 F HN -0.196 nan 8.300 nan 0.000 0.471 133 V N 0.664 120.581 119.914 0.005 0.000 2.867 133 V HA -0.293 3.827 4.120 0.000 0.000 0.260 133 V C 2.233 178.256 176.094 -0.119 0.000 1.099 133 V CA 1.977 64.239 62.300 -0.064 0.000 1.122 133 V CB -1.045 30.808 31.823 0.051 0.000 0.708 133 V HN 0.501 nan 8.190 nan 0.000 0.490 134 Q N 0.233 119.969 119.800 -0.107 0.000 2.020 134 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 134 Q C 2.348 178.202 176.000 -0.243 0.000 0.974 134 Q CA 1.687 57.464 55.803 -0.043 0.000 0.829 134 Q CB -0.256 28.584 28.738 0.170 0.000 0.894 134 Q HN 0.603 nan 8.270 nan 0.000 0.433 135 A N 1.129 123.505 122.820 -0.740 0.000 1.933 135 A HA -0.128 4.193 4.320 0.000 0.000 0.218 135 A C 1.512 178.853 177.584 -0.405 0.000 1.175 135 A CA 0.569 51.966 52.037 -1.067 0.000 0.628 135 A CB -0.486 17.620 19.000 -1.490 0.000 0.814 135 A HN 0.318 nan 8.150 nan 0.000 0.444 139 I N 0.260 120.805 120.570 -0.040 0.000 2.454 139 I HA 0.029 4.199 4.170 0.000 0.000 0.254 139 I C 2.294 178.387 176.117 -0.041 0.000 1.156 139 I CA 1.706 62.941 61.300 -0.109 0.000 1.433 139 I CB -0.201 37.686 38.000 -0.188 0.000 1.082 139 I HN 0.063 nan 8.210 nan 0.000 0.432 140 A N 0.655 123.513 122.820 0.065 0.000 2.014 140 A HA -0.154 4.166 4.320 0.000 0.000 0.218 140 A C 1.808 179.454 177.584 0.104 0.000 1.163 140 A CA 1.746 53.876 52.037 0.155 0.000 0.652 140 A CB -0.625 18.429 19.000 0.090 0.000 0.808 140 A HN 0.470 nan 8.150 nan 0.000 0.449 141 D N -1.842 118.601 120.400 0.071 0.000 2.277 141 D HA 0.006 4.646 4.640 0.000 0.000 0.208 141 D C 1.340 177.693 176.300 0.088 0.000 0.962 141 D CA 0.514 54.554 54.000 0.066 0.000 0.865 141 D CB -0.131 40.704 40.800 0.058 0.000 0.939 141 D HN 0.388 nan 8.370 nan 0.000 0.510 142 F N -0.288 119.588 119.950 -0.122 0.000 2.187 142 F HA -0.055 4.472 4.527 0.000 0.000 0.295 142 F C 1.620 177.305 175.800 -0.192 0.000 1.091 142 F CA 1.223 59.107 58.000 -0.194 0.000 1.308 142 F CB -0.544 38.254 39.000 -0.337 0.000 1.030 142 F HN 0.012 nan 8.300 nan 0.000 0.487 143 Y N 0.012 120.236 120.300 -0.128 0.000 2.293 143 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 143 Y C 2.457 178.217 175.900 -0.234 0.000 1.137 143 Y CA 1.119 59.039 58.100 -0.300 0.000 1.202 143 Y CB -0.280 38.029 38.460 -0.250 0.000 0.990 143 Y HN 0.103 nan 8.280 nan 0.000 0.537 144 E N 1.494 121.711 120.200 0.029 0.000 2.150 144 E HA -0.112 4.238 4.350 0.000 0.000 0.193 144 E C 0.921 177.537 176.600 0.027 0.000 0.985 144 E CA 0.651 57.072 56.400 0.035 0.000 0.814 144 E CB -0.030 29.690 29.700 0.033 0.000 0.752 144 E HN 0.197 nan 8.360 nan 0.000 0.466 148 A N 1.046 123.808 122.820 -0.097 0.000 1.929 148 A HA 0.050 4.371 4.320 0.000 0.000 0.216 148 A C 1.603 179.102 177.584 -0.141 0.000 1.176 148 A CA 1.605 53.552 52.037 -0.150 0.000 0.628 148 A CB -0.747 18.223 19.000 -0.051 0.000 0.816 148 A HN 0.391 nan 8.150 nan 0.000 0.444 149 L N 1.109 122.295 121.223 -0.062 0.000 2.650 149 L HA -0.044 4.296 4.340 0.000 0.000 0.235 149 L C 2.235 179.070 176.870 -0.059 0.000 1.149 149 L CA 0.747 55.557 54.840 -0.050 0.000 0.887 149 L CB -0.207 41.860 42.059 0.014 0.000 1.021 149 L HN 0.550 nan 8.230 nan 0.000 0.441 150 S N -2.173 113.479 115.700 -0.080 0.000 2.561 150 S HA -0.083 4.387 4.470 0.000 0.000 0.225 150 S C 1.717 176.252 174.600 -0.110 0.000 0.977 150 S CA 0.784 58.946 58.200 -0.063 0.000 0.926 150 S CB -0.446 62.707 63.200 -0.078 0.000 0.769 150 S HN 0.523 nan 8.310 nan 0.000 0.533 151 T N -1.858 112.613 114.554 -0.139 0.000 3.044 151 T HA 0.208 4.558 4.350 0.000 0.000 0.250 151 T C 0.613 175.251 174.700 -0.105 0.000 1.081 151 T CA -0.379 61.653 62.100 -0.115 0.000 1.040 151 T CB -0.095 68.701 68.868 -0.120 0.000 0.962 151 T HN 0.229 nan 8.240 nan 0.000 0.506 152 Q N 1.462 121.181 119.800 -0.135 0.000 2.368 152 Q HA 0.359 4.700 4.340 0.000 0.000 0.237 152 Q C 0.884 176.798 176.000 -0.143 0.000 0.987 152 Q CA -0.091 55.607 55.803 -0.175 0.000 0.896 152 Q CB 1.292 29.864 28.738 -0.277 0.000 1.241 152 Q HN 0.291 nan 8.270 nan 0.000 0.485 153 K N 0.298 120.624 120.400 -0.123 0.000 2.026 153 K HA -0.100 4.220 4.320 0.000 0.000 0.208 153 K C 0.812 177.454 176.600 0.070 0.000 1.048 153 K CA 1.581 57.871 56.287 0.005 0.000 0.929 153 K CB -0.001 32.560 32.500 0.102 0.000 0.713 153 K HN 0.523 nan 8.250 nan 0.000 0.439 154 F N -1.861 118.061 119.950 -0.048 0.000 2.814 154 F HA 0.650 5.178 4.527 0.000 0.000 0.353 154 F C -0.939 174.814 175.800 -0.078 0.000 1.177 154 F CA -1.544 56.420 58.000 -0.060 0.000 1.036 154 F CB 1.053 40.029 39.000 -0.041 0.000 1.455 154 F HN -0.351 nan 8.300 nan 0.000 0.520 155 I N 1.532 122.195 120.570 0.155 0.000 2.610 155 I HA 0.191 4.361 4.170 0.000 0.000 0.289 155 I C -1.124 175.139 176.117 0.243 0.000 1.163 155 I CA -0.733 60.558 61.300 -0.015 0.000 1.044 155 I CB 1.932 39.820 38.000 -0.186 0.000 1.251 155 I HN 0.614 nan 8.210 nan 0.000 0.424 156 N N 4.378 123.201 118.700 0.205 0.000 2.739 156 N HA 0.089 4.830 4.740 0.000 0.000 0.266 156 N C 0.843 176.469 175.510 0.195 0.000 1.168 156 N CA 0.165 53.370 53.050 0.258 0.000 1.055 156 N CB 0.712 39.337 38.487 0.231 0.000 1.393 156 N HN 0.587 nan 8.380 nan 0.000 0.514 157 T N 1.163 115.838 114.554 0.203 0.000 2.720 157 T HA -0.204 4.146 4.350 0.000 0.000 0.268 157 T C 1.527 176.346 174.700 0.197 0.000 1.037 157 T CA 1.143 63.371 62.100 0.213 0.000 1.144 157 T CB -0.004 68.993 68.868 0.215 0.000 0.864 157 T HN 0.617 nan 8.240 nan 0.000 0.444 158 E N 1.200 121.509 120.200 0.181 0.000 2.086 158 E HA -0.310 4.040 4.350 0.000 0.000 0.205 158 E C 2.188 178.872 176.600 0.140 0.000 1.027 158 E CA 1.817 58.310 56.400 0.155 0.000 0.830 158 E CB -0.158 29.632 29.700 0.149 0.000 0.751 158 E HN 0.623 nan 8.360 nan 0.000 0.456 159 E N -0.165 120.120 120.200 0.142 0.000 2.153 159 E HA -0.146 4.204 4.350 0.000 0.000 0.194 159 E C 2.224 178.913 176.600 0.148 0.000 0.988 159 E CA 0.783 57.258 56.400 0.126 0.000 0.811 159 E CB 0.001 29.771 29.700 0.117 0.000 0.746 159 E HN 0.347 nan 8.360 nan 0.000 0.466 160 L N -0.259 121.079 121.223 0.190 0.000 2.217 160 L HA -0.123 4.217 4.340 0.000 0.000 0.211 160 L C 2.208 179.236 176.870 0.264 0.000 1.107 160 L CA 0.331 55.336 54.840 0.275 0.000 0.783 160 L CB -0.026 42.208 42.059 0.292 0.000 0.919 160 L HN 0.110 nan 8.230 nan 0.000 0.442 161 V N -0.561 119.462 119.914 0.183 0.000 2.323 161 V HA -0.229 3.891 4.120 0.000 0.000 0.244 161 V C 2.576 178.701 176.094 0.052 0.000 1.041 161 V CA 1.944 64.316 62.300 0.119 0.000 1.025 161 V CB -0.587 31.303 31.823 0.112 0.000 0.656 161 V HN 0.599 nan 8.190 nan 0.000 0.451 162 S N -0.564 115.172 115.700 0.060 0.000 2.447 162 S HA -0.163 4.308 4.470 0.000 0.000 0.233 162 S C 1.757 176.359 174.600 0.004 0.000 1.006 162 S CA 1.601 59.818 58.200 0.028 0.000 0.957 162 S CB -0.586 62.639 63.200 0.041 0.000 0.773 162 S HN 0.569 nan 8.310 nan 0.000 0.507 163 T N 1.768 116.337 114.554 0.026 0.000 3.067 163 T HA 0.250 4.600 4.350 0.000 0.000 0.261 163 T C 1.393 176.006 174.700 -0.144 0.000 1.110 163 T CA 0.643 62.744 62.100 0.002 0.000 1.113 163 T CB -0.170 68.764 68.868 0.111 0.000 0.917 163 T HN 0.307 nan 8.240 nan 0.000 0.499 164 L N 0.816 121.901 121.223 -0.230 0.000 2.298 164 L HA 0.267 4.607 4.340 0.000 0.000 0.209 164 L C 1.262 177.967 176.870 -0.276 0.000 1.084 164 L CA 1.363 55.910 54.840 -0.489 0.000 0.816 164 L CB -0.013 41.681 42.059 -0.609 0.000 0.967 164 L HN -0.065 nan 8.230 nan 0.000 0.460 165 D N -0.913 119.393 120.400 -0.155 0.000 2.363 165 D HA -0.051 4.589 4.640 0.000 0.000 0.226 165 D C 1.785 178.032 176.300 -0.087 0.000 1.020 165 D CA 1.237 55.175 54.000 -0.105 0.000 0.892 165 D CB 0.225 40.986 40.800 -0.064 0.000 0.900 165 D HN 0.536 nan 8.370 nan 0.000 0.531 166 T N -1.671 112.824 114.554 -0.098 0.000 3.039 166 T HA 0.023 4.373 4.350 0.000 0.000 0.250 166 T C 2.073 176.714 174.700 -0.098 0.000 1.052 166 T CA -0.097 61.952 62.100 -0.085 0.000 1.125 166 T CB -0.306 68.522 68.868 -0.067 0.000 0.908 166 T HN 0.295 nan 8.240 nan 0.000 0.473 167 I N -1.313 119.195 120.570 -0.104 0.000 3.578 167 I HA 0.370 4.540 4.170 0.000 0.000 0.295 167 I C 1.831 177.975 176.117 0.046 0.000 1.280 167 I CA 0.060 61.329 61.300 -0.052 0.000 1.347 167 I CB -0.182 37.781 38.000 -0.062 0.000 1.051 167 I HN 0.093 nan 8.210 nan 0.000 0.460 168 L N 1.601 122.815 121.223 -0.015 0.000 2.185 168 L HA 0.199 4.539 4.340 0.000 0.000 0.198 168 L C 2.596 179.492 176.870 0.043 0.000 1.079 168 L CA 1.307 56.181 54.840 0.057 0.000 0.780 168 L CB -0.745 41.294 42.059 -0.032 0.000 0.955 168 L HN 0.133 nan 8.230 nan 0.000 0.462 169 R N -0.252 120.229 120.500 -0.031 0.000 2.249 169 R HA -0.202 4.139 4.340 0.000 0.000 0.230 169 R C 1.602 177.832 176.300 -0.115 0.000 1.121 169 R CA 1.067 57.136 56.100 -0.051 0.000 0.997 169 R CB -0.056 30.208 30.300 -0.060 0.000 0.867 169 R HN 0.142 nan 8.270 nan 0.000 0.465 170 K N -0.716 119.567 120.400 -0.195 0.000 2.505 170 K HA -0.063 4.258 4.320 0.000 0.000 0.192 170 K C -0.520 175.649 176.600 -0.718 0.000 1.025 170 K CA 0.689 56.713 56.287 -0.439 0.000 1.086 170 K CB 0.289 32.476 32.500 -0.522 0.000 0.840 170 K HN 0.206 nan 8.250 nan 0.000 0.514 171 Y N -0.955 119.295 120.300 -0.084 0.000 2.750 171 Y HA 0.246 4.796 4.550 0.000 0.000 0.247 171 Y C -0.165 175.715 175.900 -0.033 0.000 1.098 171 Y CA -0.733 57.318 58.100 -0.082 0.000 1.120 171 Y CB 0.034 38.461 38.460 -0.055 0.000 1.210 171 Y HN 0.001 nan 8.280 nan 0.000 0.601 183 L N 0.817 122.034 121.223 -0.010 0.000 2.447 183 L HA -0.098 4.242 4.340 0.000 0.000 0.225 183 L C 2.098 179.028 176.870 0.100 0.000 1.148 183 L CA 1.316 56.145 54.840 -0.020 0.000 0.808 183 L CB -0.042 41.810 42.059 -0.344 0.000 0.928 183 L HN 0.369 nan 8.230 nan 0.000 0.448 184 E N -0.184 120.065 120.200 0.082 0.000 2.166 184 E HA -0.102 4.248 4.350 0.000 0.000 0.192 184 E C 2.213 178.965 176.600 0.253 0.000 0.967 184 E CA 1.196 57.704 56.400 0.181 0.000 0.840 184 E CB 0.209 29.956 29.700 0.078 0.000 0.795 184 E HN 0.438 nan 8.360 nan 0.000 0.470 185 S N 0.216 116.027 115.700 0.185 0.000 2.368 185 S HA -0.132 4.338 4.470 0.000 0.000 0.224 185 S C 2.307 177.043 174.600 0.226 0.000 1.029 185 S CA 1.685 59.997 58.200 0.186 0.000 0.988 185 S CB -0.499 62.792 63.200 0.153 0.000 0.838 185 S HN 0.188 nan 8.310 nan 0.000 0.462 186 S N 1.014 116.865 115.700 0.253 0.000 2.343 186 S HA -0.141 4.329 4.470 0.000 0.000 0.219 186 S C 1.567 176.333 174.600 0.276 0.000 1.033 186 S CA 1.330 59.695 58.200 0.275 0.000 1.014 186 S CB -0.988 62.383 63.200 0.285 0.000 0.915 186 S HN 0.558 nan 8.310 nan 0.000 0.435 187 F N 2.111 122.184 119.950 0.204 0.000 2.063 187 F HA -0.215 4.312 4.527 0.000 0.000 0.298 187 F C 2.583 178.426 175.800 0.071 0.000 1.109 187 F CA 2.505 60.596 58.000 0.152 0.000 1.212 187 F CB -0.798 38.345 39.000 0.237 0.000 0.973 187 F HN 0.295 nan 8.300 nan 0.000 0.480 188 Q N 0.177 120.131 119.800 0.258 0.000 2.170 188 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 188 Q C 1.964 177.962 176.000 -0.004 0.000 0.976 188 Q CA 1.724 57.602 55.803 0.125 0.000 0.858 188 Q CB -0.483 28.362 28.738 0.178 0.000 0.907 188 Q HN 0.602 nan 8.270 nan 0.000 0.433 189 L N 0.180 121.415 121.223 0.020 0.000 1.993 189 L HA -0.128 4.213 4.340 0.000 0.000 0.206 189 L C 2.243 179.020 176.870 -0.155 0.000 1.074 189 L CA 2.253 57.082 54.840 -0.018 0.000 0.746 189 L CB -0.815 41.263 42.059 0.032 0.000 0.896 189 L HN 0.385 nan 8.230 nan 0.000 0.435 190 E N -0.466 119.585 120.200 -0.249 0.000 2.045 190 E HA -0.284 4.066 4.350 0.000 0.000 0.212 190 E C 1.970 178.369 176.600 -0.334 0.000 1.039 190 E CA 2.887 59.033 56.400 -0.423 0.000 0.860 190 E CB -0.396 29.029 29.700 -0.457 0.000 0.776 190 E HN 0.350 nan 8.360 nan 0.000 0.467 191 V N 0.897 120.550 119.914 -0.435 0.000 2.392 191 V HA -0.220 3.900 4.120 0.000 0.000 0.249 191 V C 2.472 178.396 176.094 -0.284 0.000 1.059 191 V CA 1.987 64.029 62.300 -0.429 0.000 1.051 191 V CB -1.025 30.387 31.823 -0.684 0.000 0.658 191 V HN 0.577 nan 8.190 nan 0.000 0.455 192 G N -0.454 108.206 108.800 -0.234 0.000 2.402 192 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 192 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 192 G C 1.630 176.394 174.900 -0.226 0.000 1.162 192 G CA 1.167 46.130 45.100 -0.228 0.000 0.777 192 G HN 0.402 nan 8.290 nan 0.000 0.539 193 V N 0.653 120.504 119.914 -0.106 0.000 2.453 193 V HA -0.058 4.062 4.120 0.000 0.000 0.247 193 V C 2.620 178.704 176.094 -0.016 0.000 1.048 193 V CA 1.349 63.643 62.300 -0.010 0.000 1.049 193 V CB -0.308 31.480 31.823 -0.058 0.000 0.672 193 V HN 0.338 nan 8.190 nan 0.000 0.457 194 L N 0.320 121.508 121.223 -0.059 0.000 2.042 194 L HA -0.148 4.192 4.340 0.000 0.000 0.210 194 L C 2.612 179.503 176.870 0.036 0.000 1.076 194 L CA 2.454 57.310 54.840 0.027 0.000 0.749 194 L CB -0.838 41.236 42.059 0.025 0.000 0.893 194 L HN 0.335 nan 8.230 nan 0.000 0.432 195 S N -1.430 114.231 115.700 -0.066 0.000 2.348 195 S HA -0.263 4.208 4.470 0.000 0.000 0.221 195 S C 2.004 176.600 174.600 -0.007 0.000 1.033 195 S CA 1.614 59.766 58.200 -0.081 0.000 1.010 195 S CB -0.514 62.559 63.200 -0.213 0.000 0.891 195 S HN 0.749 nan 8.310 nan 0.000 0.442 196 H N 0.649 119.720 119.070 0.001 0.000 2.290 196 H HA -0.013 4.543 4.556 0.000 0.000 0.298 196 H C 2.191 177.532 175.328 0.022 0.000 1.087 196 H CA 1.857 57.908 56.048 0.004 0.000 1.291 196 H CB -0.196 29.556 29.762 -0.017 0.000 1.369 196 H HN 0.283 nan 8.280 nan 0.000 0.492 197 L N 0.270 121.587 121.223 0.157 0.000 2.042 197 L HA -0.227 4.113 4.340 0.000 0.000 0.210 197 L C 2.288 179.242 176.870 0.139 0.000 1.076 197 L CA 0.984 55.886 54.840 0.104 0.000 0.749 197 L CB -0.373 41.718 42.059 0.054 0.000 0.893 197 L HN 0.325 nan 8.230 nan 0.000 0.432 198 L N -0.375 120.948 121.223 0.167 0.000 2.093 198 L HA -0.204 4.136 4.340 0.000 0.000 0.208 198 L C 2.678 179.656 176.870 0.179 0.000 1.085 198 L CA 1.142 56.108 54.840 0.210 0.000 0.755 198 L CB -0.449 41.752 42.059 0.237 0.000 0.904 198 L HN 0.269 nan 8.230 nan 0.000 0.435 199 K N 0.519 121.009 120.400 0.150 0.000 2.097 199 K HA -0.144 4.176 4.320 0.000 0.000 0.205 199 K C 2.126 178.809 176.600 0.137 0.000 1.050 199 K CA 1.201 57.571 56.287 0.138 0.000 0.938 199 K CB -0.000 32.577 32.500 0.129 0.000 0.718 199 K HN 0.250 nan 8.250 nan 0.000 0.442 200 A N 1.043 123.937 122.820 0.124 0.000 1.969 200 A HA -0.200 4.120 4.320 0.000 0.000 0.218 200 A C 2.033 179.704 177.584 0.146 0.000 1.169 200 A CA 1.419 53.522 52.037 0.110 0.000 0.635 200 A CB -0.507 18.526 19.000 0.055 0.000 0.810 200 A HN 0.531 nan 8.150 nan 0.000 0.445 201 Q N -0.512 119.377 119.800 0.148 0.000 2.124 201 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 201 Q C 2.089 178.202 176.000 0.188 0.000 0.977 201 Q CA 1.448 57.345 55.803 0.156 0.000 0.850 201 Q CB -0.288 28.555 28.738 0.175 0.000 0.901 201 Q HN 0.612 nan 8.270 nan 0.000 0.429 202 A N 0.376 123.313 122.820 0.194 0.000 1.929 202 A HA -0.172 4.148 4.320 0.000 0.000 0.216 202 A C 1.900 179.627 177.584 0.238 0.000 1.176 202 A CA 1.241 53.405 52.037 0.212 0.000 0.628 202 A CB -0.330 18.782 19.000 0.187 0.000 0.816 202 A HN 0.497 nan 8.150 nan 0.000 0.444 203 Q N -0.416 119.516 119.800 0.220 0.000 2.083 203 Q HA -0.004 4.337 4.340 0.000 0.000 0.198 203 Q C 1.956 178.156 176.000 0.334 0.000 0.969 203 Q CA 1.294 57.240 55.803 0.238 0.000 0.838 203 Q CB -0.291 28.553 28.738 0.176 0.000 0.900 203 Q HN 0.689 nan 8.270 nan 0.000 0.436 204 I N 1.237 122.013 120.570 0.343 0.000 2.361 204 I HA -0.241 3.929 4.170 0.000 0.000 0.251 204 I C 2.351 178.740 176.117 0.452 0.000 1.133 204 I CA 1.300 62.844 61.300 0.407 0.000 1.413 204 I CB -0.272 37.879 38.000 0.251 0.000 1.073 204 I HN 0.216 nan 8.210 nan 0.000 0.424 205 S N -0.638 115.329 115.700 0.445 0.000 2.562 205 S HA -0.061 4.409 4.470 0.000 0.000 0.221 205 S C 1.458 176.543 174.600 0.809 0.000 0.975 205 S CA 0.479 59.065 58.200 0.644 0.000 0.918 205 S CB 0.023 63.500 63.200 0.462 0.000 0.772 205 S HN 0.314 nan 8.310 nan 0.000 0.531 206 E N -0.042 120.514 120.200 0.594 0.000 2.548 206 E HA 0.234 4.584 4.350 0.000 0.000 0.206 206 E C -0.702 176.166 176.600 0.446 0.000 1.005 206 E CA -0.612 56.102 56.400 0.523 0.000 0.951 206 E CB -0.379 29.535 29.700 0.356 0.000 1.035 206 E HN 0.495 nan 8.360 nan 0.000 0.470 207 W N 1.428 122.847 121.300 0.198 0.000 6.486 207 W HA -0.320 4.340 4.660 0.000 0.000 0.411 207 W C -0.862 175.858 176.519 0.336 0.000 1.595 207 W CA 0.595 58.000 57.345 0.101 0.000 1.075 207 W CB -1.179 27.754 29.460 -0.877 0.000 2.798 207 W HN -0.048 nan 8.180 nan 0.000 1.534 208 K N 2.383 122.980 120.400 0.328 0.000 2.296 208 K HA 0.121 4.441 4.320 0.000 0.000 0.257 208 K C 0.973 177.453 176.600 -0.200 0.000 1.088 208 K CA -0.781 55.547 56.287 0.068 0.000 0.980 208 K CB 0.058 32.624 32.500 0.110 0.000 1.430 208 K HN 0.052 nan 8.250 nan 0.000 0.441 209 F N 3.188 122.594 119.950 -0.906 0.000 2.000 209 F HA -0.263 4.264 4.527 0.000 0.000 0.296 209 F C 1.371 176.802 175.800 -0.615 0.000 1.159 209 F CA 1.703 58.827 58.000 -1.461 0.000 1.183 209 F CB -0.331 37.866 39.000 -1.338 0.000 0.959 209 F HN 0.383 nan 8.300 nan 0.000 0.490 210 L N -0.012 120.779 121.223 -0.719 0.000 2.012 210 L HA -0.192 4.148 4.340 0.000 0.000 0.210 210 L C -0.266 176.393 176.870 -0.351 0.000 1.073 210 L CA 1.669 56.132 54.840 -0.628 0.000 0.748 210 L CB -2.324 39.492 42.059 -0.404 0.000 0.891 210 L HN 0.187 nan 8.230 nan 0.000 0.431 211 P HA -0.144 nan 4.420 nan 0.000 0.215 211 P C 1.921 179.170 177.300 -0.086 0.000 1.157 211 P CA 1.862 64.897 63.100 -0.109 0.000 0.863 211 P CB -0.025 31.650 31.700 -0.040 0.000 0.787 212 S N -0.280 115.392 115.700 -0.046 0.000 2.368 212 S HA -0.155 4.315 4.470 0.000 0.000 0.224 212 S C 1.921 176.433 174.600 -0.148 0.000 1.029 212 S CA 1.113 59.326 58.200 0.021 0.000 0.988 212 S CB -1.765 61.590 63.200 0.257 0.000 0.838 212 S HN -0.002 nan 8.310 nan 0.000 0.462 213 L N 2.481 123.588 121.223 -0.192 0.000 1.990 213 L HA -0.070 4.271 4.340 0.000 0.000 0.213 213 L C 2.403 179.083 176.870 -0.316 0.000 1.072 213 L CA 1.748 56.341 54.840 -0.411 0.000 0.755 213 L CB -1.219 40.635 42.059 -0.341 0.000 0.889 213 L HN 0.236 nan 8.230 nan 0.000 0.432 214 V N -0.244 119.533 119.914 -0.229 0.000 2.287 214 V HA -0.313 3.807 4.120 0.000 0.000 0.248 214 V C 2.495 178.525 176.094 -0.108 0.000 1.053 214 V CA 2.328 64.539 62.300 -0.147 0.000 1.027 214 V CB -1.170 30.575 31.823 -0.129 0.000 0.646 214 V HN 0.632 nan 8.190 nan 0.000 0.447 215 T N -0.105 114.380 114.554 -0.114 0.000 2.821 215 T HA -0.067 4.284 4.350 0.000 0.000 0.267 215 T C 1.921 176.520 174.700 -0.169 0.000 1.046 215 T CA 1.136 63.167 62.100 -0.116 0.000 1.139 215 T CB -0.215 68.648 68.868 -0.008 0.000 0.871 215 T HN 0.250 nan 8.240 nan 0.000 0.454 216 L N 0.382 121.500 121.223 -0.175 0.000 2.017 216 L HA -0.182 4.158 4.340 0.000 0.000 0.208 216 L C 2.653 179.432 176.870 -0.152 0.000 1.073 216 L CA 1.921 56.643 54.840 -0.197 0.000 0.745 216 L CB -0.456 41.372 42.059 -0.386 0.000 0.894 216 L HN 0.397 nan 8.230 nan 0.000 0.432 217 H N 0.075 119.005 119.070 -0.234 0.000 2.353 217 H HA -0.201 4.356 4.556 0.000 0.000 0.298 217 H C 2.099 177.361 175.328 -0.110 0.000 1.103 217 H CA 2.137 58.102 56.048 -0.138 0.000 1.293 217 H CB 0.024 29.695 29.762 -0.151 0.000 1.372 217 H HN 0.267 nan 8.280 nan 0.000 0.501 218 N N 0.363 118.851 118.700 -0.353 0.000 2.025 218 N HA -0.170 4.570 4.740 0.000 0.000 0.194 218 N C 2.124 177.400 175.510 -0.391 0.000 1.044 218 N CA 1.585 54.324 53.050 -0.520 0.000 0.851 218 N CB -0.873 37.010 38.487 -1.007 0.000 1.036 218 N HN 0.549 nan 8.380 nan 0.000 0.422 219 A N 0.682 123.321 122.820 -0.302 0.000 1.865 219 A HA -0.248 4.072 4.320 0.000 0.000 0.217 219 A C 2.125 179.672 177.584 -0.062 0.000 1.191 219 A CA 2.210 54.207 52.037 -0.067 0.000 0.623 219 A CB -1.276 17.724 19.000 -0.001 0.000 0.826 219 A HN 0.551 nan 8.150 nan 0.000 0.444 220 H N -0.349 118.627 119.070 -0.156 0.000 2.252 220 H HA -0.140 4.416 4.556 0.000 0.000 0.292 220 H C 2.178 177.431 175.328 -0.124 0.000 1.082 220 H CA 2.813 58.790 56.048 -0.119 0.000 1.229 220 H CB -0.722 28.966 29.762 -0.123 0.000 1.353 220 H HN 0.363 nan 8.280 nan 0.000 0.488 221 T N 0.684 115.053 114.554 -0.308 0.000 2.684 221 T HA -0.155 4.195 4.350 0.000 0.000 0.267 221 T C 1.961 176.545 174.700 -0.193 0.000 1.036 221 T CA 1.855 63.757 62.100 -0.330 0.000 1.148 221 T CB -0.176 68.395 68.868 -0.495 0.000 0.863 221 T HN 0.362 nan 8.240 nan 0.000 0.436 222 K N 0.379 120.701 120.400 -0.131 0.000 2.097 222 K HA 0.054 4.374 4.320 0.000 0.000 0.206 222 K C 2.267 178.896 176.600 0.050 0.000 1.049 222 K CA 0.875 57.157 56.287 -0.009 0.000 0.933 222 K CB -0.255 32.270 32.500 0.041 0.000 0.717 222 K HN 0.297 nan 8.250 nan 0.000 0.442 223 L N 0.897 122.119 121.223 -0.001 0.000 2.056 223 L HA -0.206 4.134 4.340 0.000 0.000 0.207 223 L C 2.635 179.566 176.870 0.102 0.000 1.078 223 L CA 1.051 55.938 54.840 0.080 0.000 0.749 223 L CB -0.294 41.774 42.059 0.015 0.000 0.901 223 L HN 0.247 nan 8.230 nan 0.000 0.433 224 Q N -0.759 118.979 119.800 -0.103 0.000 2.061 224 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 224 Q C 2.390 178.390 176.000 -0.000 0.000 0.984 224 Q CA 1.950 57.691 55.803 -0.103 0.000 0.846 224 Q CB -0.602 27.978 28.738 -0.264 0.000 0.902 224 Q HN 0.393 nan 8.270 nan 0.000 0.421 225 S N 0.020 115.725 115.700 0.008 0.000 2.374 225 S HA -0.194 4.276 4.470 0.000 0.000 0.227 225 S C 1.514 176.169 174.600 0.091 0.000 1.037 225 S CA 1.564 59.789 58.200 0.042 0.000 1.024 225 S CB -0.319 62.912 63.200 0.052 0.000 0.861 225 S HN 0.561 nan 8.310 nan 0.000 0.456 226 W N 1.785 123.095 121.300 0.018 0.000 2.408 226 W HA 0.131 4.791 4.660 0.000 0.000 0.311 226 W C 2.347 178.915 176.519 0.081 0.000 1.190 226 W CA 1.265 58.644 57.345 0.056 0.000 1.321 226 W CB -1.091 28.415 29.460 0.077 0.000 1.143 226 W HN 0.292 nan 8.180 nan 0.000 0.501 227 G N 0.095 108.950 108.800 0.091 0.000 2.485 227 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 227 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 227 G C 1.391 176.189 174.900 -0.170 0.000 1.115 227 G CA 1.256 46.299 45.100 -0.096 0.000 0.751 227 G HN 0.460 nan 8.290 nan 0.000 0.567 228 Q N -0.433 119.294 119.800 -0.122 0.000 1.984 228 Q HA -0.072 4.268 4.340 0.000 0.000 0.196 228 Q C 2.661 178.560 176.000 -0.169 0.000 0.975 228 Q CA 1.617 57.354 55.803 -0.109 0.000 0.827 228 Q CB -0.244 28.457 28.738 -0.061 0.000 0.894 228 Q HN 0.380 nan 8.270 nan 0.000 0.438 229 T N 1.031 115.480 114.554 -0.176 0.000 2.918 229 T HA -0.163 4.187 4.350 0.000 0.000 0.271 229 T C 1.087 175.630 174.700 -0.261 0.000 1.104 229 T CA 1.108 63.101 62.100 -0.179 0.000 1.114 229 T CB -0.288 68.510 68.868 -0.118 0.000 0.855 229 T HN 0.296 nan 8.240 nan 0.000 0.518 230 F N 1.948 121.531 119.950 -0.611 0.000 2.220 230 F HA 0.116 4.643 4.527 0.000 0.000 0.290 230 F C 2.158 177.730 175.800 -0.379 0.000 1.080 230 F CA 0.709 58.311 58.000 -0.665 0.000 1.318 230 F CB -0.055 38.180 39.000 -1.276 0.000 1.063 230 F HN -0.063 nan 8.300 nan 0.000 0.498 231 E N 0.649 120.583 120.200 -0.443 0.000 2.265 231 E HA -0.142 4.208 4.350 0.000 0.000 0.196 231 E C 1.680 178.087 176.600 -0.322 0.000 0.996 231 E CA 0.676 56.838 56.400 -0.397 0.000 0.832 231 E CB -0.327 29.266 29.700 -0.179 0.000 0.756 231 E HN 0.424 nan 8.360 nan 0.000 0.491 232 K N 0.461 120.702 120.400 -0.266 0.000 2.525 232 K HA 0.012 4.332 4.320 0.000 0.000 0.192 232 K C 1.310 177.788 176.600 -0.203 0.000 1.029 232 K CA 0.380 56.553 56.287 -0.190 0.000 1.029 232 K CB 0.289 32.705 32.500 -0.139 0.000 0.814 232 K HN 0.270 nan 8.250 nan 0.000 0.503 233 Q N -0.645 118.977 119.800 -0.297 0.000 2.185 233 Q HA 0.187 4.527 4.340 0.000 0.000 0.234 233 Q C 0.241 176.051 176.000 -0.318 0.000 0.819 233 Q CA 0.008 55.653 55.803 -0.262 0.000 0.961 233 Q CB 1.286 29.882 28.738 -0.236 0.000 1.140 233 Q HN 0.052 nan 8.270 nan 0.000 0.492 252 P HA 0.139 nan 4.420 nan 0.000 0.271 252 P C 0.951 178.354 177.300 0.173 0.000 1.216 252 P CA -0.145 63.025 63.100 0.117 0.000 0.771 252 P CB 0.490 32.268 31.700 0.129 0.000 0.864 253 H N 2.220 121.327 119.070 0.062 0.000 2.330 253 H HA -0.213 4.343 4.556 0.000 0.000 0.290 253 H C 1.539 176.901 175.328 0.058 0.000 1.111 253 H CA 2.231 58.309 56.048 0.051 0.000 1.226 253 H CB -0.153 29.605 29.762 -0.005 0.000 1.355 253 H HN 0.338 nan 8.280 nan 0.000 0.485 254 L N 0.297 121.617 121.223 0.161 0.000 2.042 254 L HA -0.176 4.164 4.340 0.000 0.000 0.210 254 L C 2.314 179.165 176.870 -0.032 0.000 1.076 254 L CA 1.750 56.581 54.840 -0.016 0.000 0.749 254 L CB -1.138 40.802 42.059 -0.198 0.000 0.893 254 L HN 0.146 nan 8.230 nan 0.000 0.432 255 F N -1.103 118.777 119.950 -0.116 0.000 2.325 255 F HA -0.110 4.417 4.527 0.000 0.000 0.299 255 F C 2.202 177.933 175.800 -0.116 0.000 1.090 255 F CA 0.926 58.796 58.000 -0.217 0.000 1.392 255 F CB -0.239 38.495 39.000 -0.443 0.000 1.053 255 F HN 0.039 nan 8.300 nan 0.000 0.521 256 L N -1.865 119.414 121.223 0.094 0.000 2.109 256 L HA -0.209 4.131 4.340 0.000 0.000 0.207 256 L C 2.225 179.081 176.870 -0.023 0.000 1.086 256 L CA 1.145 55.995 54.840 0.018 0.000 0.760 256 L CB -0.534 41.490 42.059 -0.058 0.000 0.910 256 L HN 0.346 nan 8.230 nan 0.000 0.437 257 W N 0.760 121.945 121.300 -0.192 0.000 2.409 257 W HA -0.047 4.613 4.660 0.000 0.000 0.299 257 W C 1.270 177.723 176.519 -0.109 0.000 1.203 257 W CA 0.526 57.775 57.345 -0.159 0.000 1.298 257 W CB -0.080 29.290 29.460 -0.151 0.000 1.127 257 W HN -0.160 nan 8.180 nan 0.000 0.528 261 L N 2.943 123.829 121.223 -0.563 0.000 2.141 261 L HA 0.060 4.400 4.340 0.000 0.000 0.209 261 L C 2.112 178.834 176.870 -0.247 0.000 1.094 261 L CA 1.852 56.380 54.840 -0.521 0.000 0.763 261 L CB -0.311 41.233 42.059 -0.859 0.000 0.908 261 L HN 0.223 nan 8.230 nan 0.000 0.437 262 K N -0.735 119.549 120.400 -0.194 0.000 2.025 262 K HA -0.117 4.203 4.320 0.000 0.000 0.207 262 K C 1.240 177.812 176.600 -0.047 0.000 1.049 262 K CA 1.285 57.522 56.287 -0.083 0.000 0.933 262 K CB -0.367 32.113 32.500 -0.034 0.000 0.714 262 K HN 0.520 nan 8.250 nan 0.000 0.438 266 L N 1.583 122.824 121.223 0.029 0.000 2.109 266 L HA 0.131 4.472 4.340 0.000 0.000 0.207 266 L C 2.444 179.411 176.870 0.162 0.000 1.086 266 L CA 2.417 57.300 54.840 0.072 0.000 0.760 266 L CB -0.407 41.652 42.059 0.000 0.000 0.910 266 L HN 0.231 nan 8.230 nan 0.000 0.437 267 A N -0.809 122.066 122.820 0.092 0.000 1.968 267 A HA -0.195 4.125 4.320 0.000 0.000 0.217 267 A C 2.430 180.077 177.584 0.105 0.000 1.169 267 A CA 1.619 53.716 52.037 0.099 0.000 0.638 267 A CB -0.479 18.548 19.000 0.045 0.000 0.812 267 A HN 0.466 nan 8.150 nan 0.000 0.446 268 K N -1.386 119.025 120.400 0.018 0.000 2.057 268 K HA -0.123 4.197 4.320 0.000 0.000 0.206 268 K C 1.785 178.303 176.600 -0.138 0.000 1.050 268 K CA 1.409 57.594 56.287 -0.171 0.000 0.935 268 K CB -0.335 31.960 32.500 -0.343 0.000 0.715 268 K HN 0.367 nan 8.250 nan 0.000 0.439 269 F N 1.742 121.641 119.950 -0.085 0.000 2.025 269 F HA -0.276 4.252 4.527 0.000 0.000 0.297 269 F C 2.173 178.089 175.800 0.193 0.000 1.132 269 F CA 2.185 60.247 58.000 0.103 0.000 1.191 269 F CB -0.699 38.401 39.000 0.168 0.000 0.963 269 F HN -0.012 nan 8.300 nan 0.000 0.481 270 S N 0.260 116.138 115.700 0.297 0.000 2.387 270 S HA -0.239 4.231 4.470 0.000 0.000 0.230 270 S C 1.759 176.508 174.600 0.248 0.000 1.035 270 S CA 1.557 59.884 58.200 0.212 0.000 1.014 270 S CB -0.880 62.486 63.200 0.277 0.000 0.836 270 S HN 0.536 nan 8.310 nan 0.000 0.466 271 F N 1.261 121.263 119.950 0.087 0.000 2.118 271 F HA 0.059 4.586 4.527 0.000 0.000 0.293 271 F C 1.898 177.816 175.800 0.196 0.000 1.102 271 F CA 0.654 58.751 58.000 0.161 0.000 1.247 271 F CB -0.920 38.163 39.000 0.139 0.000 1.017 271 F HN 0.102 nan 8.300 nan 0.000 0.475 272 Y N -0.574 119.454 120.300 -0.453 0.000 2.315 272 Y HA -0.161 4.390 4.550 0.000 0.000 0.288 272 Y C 1.566 177.078 175.900 -0.647 0.000 1.154 272 Y CA 0.977 58.641 58.100 -0.726 0.000 1.229 272 Y CB -1.161 36.768 38.460 -0.886 0.000 0.980 272 Y HN 0.070 nan 8.280 nan 0.000 0.540 273 F N -2.646 117.215 119.950 -0.148 0.000 2.698 273 F HA 0.194 4.721 4.527 0.000 0.000 0.304 273 F C 2.001 177.568 175.800 -0.388 0.000 1.108 273 F CA -0.884 56.850 58.000 -0.444 0.000 1.263 273 F CB -0.773 37.655 39.000 -0.953 0.000 1.013 273 F HN 0.109 nan 8.300 nan 0.000 0.532 274 H N 2.011 121.008 119.070 -0.121 0.000 2.325 274 H HA -0.251 4.306 4.556 0.000 0.000 0.293 274 H C 1.858 177.070 175.328 -0.193 0.000 1.106 274 H CA 2.668 58.625 56.048 -0.151 0.000 1.247 274 H CB 0.205 29.904 29.762 -0.106 0.000 1.359 274 H HN 0.550 nan 8.280 nan 0.000 0.488 275 E N 0.237 120.397 120.200 -0.066 0.000 2.031 275 E HA -0.133 4.217 4.350 0.000 0.000 0.193 275 E C 2.449 178.926 176.600 -0.205 0.000 0.994 275 E CA 1.112 57.457 56.400 -0.091 0.000 0.800 275 E CB -0.432 29.288 29.700 0.032 0.000 0.752 275 E HN 0.419 nan 8.360 nan 0.000 0.447 276 A N 1.769 124.402 122.820 -0.311 0.000 1.877 276 A HA -0.091 4.229 4.320 0.000 0.000 0.216 276 A C 2.380 179.744 177.584 -0.367 0.000 1.186 276 A CA 1.332 53.103 52.037 -0.444 0.000 0.620 276 A CB -0.820 17.573 19.000 -1.011 0.000 0.822 276 A HN 0.269 nan 8.150 nan 0.000 0.443 277 L N 0.496 121.465 121.223 -0.423 0.000 2.042 277 L HA -0.231 4.109 4.340 0.000 0.000 0.210 277 L C 3.042 179.788 176.870 -0.207 0.000 1.076 277 L CA 1.801 56.520 54.840 -0.203 0.000 0.749 277 L CB -0.504 41.437 42.059 -0.197 0.000 0.893 277 L HN 0.649 nan 8.230 nan 0.000 0.432 278 S N -0.582 114.919 115.700 -0.332 0.000 2.395 278 S HA -0.176 4.294 4.470 0.000 0.000 0.225 278 S C 2.065 176.573 174.600 -0.153 0.000 1.027 278 S CA 0.601 58.630 58.200 -0.285 0.000 0.965 278 S CB -0.230 62.724 63.200 -0.410 0.000 0.812 278 S HN 0.231 nan 8.310 nan 0.000 0.482 279 R N 1.177 121.597 120.500 -0.134 0.000 2.193 279 R HA 0.249 4.589 4.340 0.000 0.000 0.213 279 R C 1.664 177.936 176.300 -0.048 0.000 1.055 279 R CA 1.138 57.193 56.100 -0.075 0.000 0.995 279 R CB -0.458 29.803 30.300 -0.065 0.000 0.893 279 R HN 0.507 nan 8.270 nan 0.000 0.459 280 Q N -0.549 119.224 119.800 -0.044 0.000 2.188 280 Q HA 0.173 4.514 4.340 0.000 0.000 0.212 280 Q C -0.714 175.285 176.000 -0.001 0.000 0.846 280 Q CA 0.027 55.828 55.803 -0.003 0.000 0.989 280 Q CB 1.255 30.023 28.738 0.049 0.000 1.114 280 Q HN 0.366 nan 8.270 nan 0.000 0.488 281 T N -5.094 109.446 114.554 -0.023 0.000 2.654 281 T HA 0.530 4.880 4.350 0.000 0.000 0.289 281 T C -0.102 174.585 174.700 -0.021 0.000 1.062 281 T CA -0.766 61.324 62.100 -0.016 0.000 1.041 281 T CB 1.868 70.727 68.868 -0.016 0.000 1.417 281 T HN -0.228 nan 8.240 nan 0.000 0.510 282 T N 0.899 115.445 114.554 -0.013 0.000 2.824 282 T HA 0.633 4.984 4.350 0.000 0.000 0.280 282 T C 1.643 176.338 174.700 -0.008 0.000 0.995 282 T CA -0.040 62.055 62.100 -0.009 0.000 1.009 282 T CB 1.245 70.112 68.868 -0.002 0.000 0.955 282 T HN 0.916 nan 8.240 nan 0.000 0.452 283 A N 2.723 125.540 122.820 -0.005 0.000 1.929 283 A HA -0.178 4.142 4.320 0.000 0.000 0.221 283 A C 2.552 180.141 177.584 0.010 0.000 1.211 283 A CA 2.737 54.776 52.037 0.002 0.000 0.657 283 A CB -1.169 17.837 19.000 0.010 0.000 0.827 283 A HN 0.765 nan 8.150 nan 0.000 0.462 284 S N -0.302 115.404 115.700 0.011 0.000 2.351 284 S HA -0.154 4.316 4.470 0.000 0.000 0.220 284 S C 1.057 175.667 174.600 0.017 0.000 1.035 284 S CA 1.313 59.522 58.200 0.016 0.000 1.031 284 S CB -0.485 62.724 63.200 0.014 0.000 0.928 284 S HN 0.697 nan 8.310 nan 0.000 0.433 288 A N 1.428 124.273 122.820 0.040 0.000 1.872 288 A HA -0.039 4.281 4.320 0.000 0.000 0.214 288 A C 2.085 179.697 177.584 0.045 0.000 1.187 288 A CA 1.475 53.536 52.037 0.041 0.000 0.614 288 A CB -0.285 18.736 19.000 0.035 0.000 0.826 288 A HN 0.124 nan 8.150 nan 0.000 0.442 289 L N -0.202 121.050 121.223 0.049 0.000 2.027 289 L HA -0.082 4.259 4.340 0.000 0.000 0.206 289 L C 2.400 179.318 176.870 0.079 0.000 1.074 289 L CA 2.853 57.729 54.840 0.061 0.000 0.745 289 L CB -1.216 40.896 42.059 0.088 0.000 0.898 289 L HN 0.349 nan 8.230 nan 0.000 0.433 290 T N 0.302 114.908 114.554 0.087 0.000 2.699 290 T HA -0.259 4.091 4.350 0.000 0.000 0.268 290 T C 1.939 176.692 174.700 0.089 0.000 1.036 290 T CA 1.591 63.755 62.100 0.107 0.000 1.147 290 T CB -0.702 68.234 68.868 0.114 0.000 0.862 290 T HN 0.572 nan 8.240 nan 0.000 0.446 291 A N 1.821 124.684 122.820 0.072 0.000 1.903 291 A HA -0.243 4.077 4.320 0.000 0.000 0.219 291 A C 2.181 179.802 177.584 0.061 0.000 1.191 291 A CA 2.020 54.095 52.037 0.063 0.000 0.638 291 A CB -0.507 18.526 19.000 0.055 0.000 0.823 291 A HN 0.554 nan 8.150 nan 0.000 0.451 292 K N -0.325 120.110 120.400 0.057 0.000 2.432 292 K HA 0.239 4.559 4.320 0.000 0.000 0.196 292 K C 0.684 177.317 176.600 0.056 0.000 1.038 292 K CA 0.350 56.668 56.287 0.052 0.000 0.986 292 K CB -0.165 32.347 32.500 0.021 0.000 0.782 292 K HN 0.418 nan 8.250 nan 0.000 0.485 293 A N 2.424 125.287 122.820 0.072 0.000 2.410 293 A HA 0.141 4.461 4.320 0.000 0.000 0.292 293 A C -0.620 177.003 177.584 0.066 0.000 1.232 293 A CA -0.214 51.873 52.037 0.083 0.000 0.893 293 A CB -0.067 19.005 19.000 0.119 0.000 1.131 293 A HN 0.137 nan 8.150 nan 0.000 0.530 294 N N 3.795 122.525 118.700 0.050 0.000 2.519 294 N HA 0.426 5.166 4.740 0.000 0.000 0.286 294 N C -2.945 172.577 175.510 0.019 0.000 1.079 294 N CA -0.767 52.304 53.050 0.036 0.000 0.878 294 N CB 2.449 40.956 38.487 0.034 0.000 1.375 294 N HN 0.501 nan 8.380 nan 0.000 0.514 295 P HA 0.165 nan 4.420 nan 0.000 0.277 295 P C -0.564 176.747 177.300 0.018 0.000 1.240 295 P CA -0.280 62.825 63.100 0.009 0.000 0.798 295 P CB 1.311 33.001 31.700 -0.015 0.000 0.979 296 D N 2.055 122.476 120.400 0.034 0.000 2.470 296 D HA 0.058 4.698 4.640 0.000 0.000 0.226 296 D C 1.202 177.510 176.300 0.013 0.000 1.196 296 D CA -0.081 53.957 54.000 0.063 0.000 0.979 296 D CB -0.373 40.479 40.800 0.087 0.000 1.059 296 D HN 0.213 nan 8.370 nan 0.000 0.515 297 L N 2.483 123.670 121.223 -0.060 0.000 2.083 297 L HA -0.131 4.209 4.340 0.000 0.000 0.209 297 L C 2.056 178.760 176.870 -0.276 0.000 1.083 297 L CA 0.734 55.407 54.840 -0.279 0.000 0.752 297 L CB -0.436 41.261 42.059 -0.603 0.000 0.899 297 L HN 0.346 nan 8.230 nan 0.000 0.433 298 F N 0.955 120.778 119.950 -0.212 0.000 2.134 298 F HA -0.129 4.398 4.527 0.000 0.000 0.299 298 F C 2.275 178.013 175.800 -0.104 0.000 1.097 298 F CA 1.570 59.459 58.000 -0.185 0.000 1.264 298 F CB -0.568 38.212 39.000 -0.366 0.000 1.001 298 F HN -0.019 nan 8.300 nan 0.000 0.479 299 G N 0.050 108.896 108.800 0.076 0.000 2.418 299 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 299 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 299 G C 1.776 176.663 174.900 -0.022 0.000 1.158 299 G CA 0.864 45.990 45.100 0.043 0.000 0.771 299 G HN 0.309 nan 8.290 nan 0.000 0.545 300 K N -0.113 120.284 120.400 -0.005 0.000 2.020 300 K HA -0.047 4.273 4.320 0.000 0.000 0.212 300 K C 2.469 179.143 176.600 0.123 0.000 1.050 300 K CA 1.298 57.632 56.287 0.079 0.000 0.929 300 K CB -0.319 32.234 32.500 0.089 0.000 0.714 300 K HN 0.328 nan 8.250 nan 0.000 0.443 301 I N 0.463 121.049 120.570 0.026 0.000 2.264 301 I HA -0.306 3.864 4.170 0.000 0.000 0.248 301 I C 2.567 178.655 176.117 -0.047 0.000 1.111 301 I CA 0.922 62.247 61.300 0.043 0.000 1.382 301 I CB -0.253 37.666 38.000 -0.136 0.000 1.060 301 I HN 0.162 nan 8.210 nan 0.000 0.418 302 S N -0.002 115.583 115.700 -0.191 0.000 2.368 302 S HA -0.163 4.307 4.470 0.000 0.000 0.224 302 S C 2.238 176.801 174.600 -0.061 0.000 1.029 302 S CA 1.898 59.996 58.200 -0.171 0.000 0.988 302 S CB -0.070 63.017 63.200 -0.190 0.000 0.838 302 S HN 0.407 nan 8.310 nan 0.000 0.462 303 S N 0.677 116.362 115.700 -0.025 0.000 2.368 303 S HA -0.033 4.437 4.470 0.000 0.000 0.224 303 S C 1.470 176.025 174.600 -0.075 0.000 1.029 303 S CA 1.177 59.357 58.200 -0.034 0.000 0.988 303 S CB -0.544 62.657 63.200 0.000 0.000 0.838 303 S HN 0.661 nan 8.310 nan 0.000 0.462 304 F N 2.327 122.152 119.950 -0.210 0.000 2.095 304 F HA -0.119 4.408 4.527 0.000 0.000 0.298 304 F C 1.843 177.521 175.800 -0.203 0.000 1.104 304 F CA 1.338 59.151 58.000 -0.312 0.000 1.232 304 F CB -0.334 38.230 39.000 -0.727 0.000 0.987 304 F HN 0.098 nan 8.300 nan 0.000 0.475 305 I N 0.128 120.701 120.570 0.004 0.000 2.286 305 I HA -0.287 3.883 4.170 0.000 0.000 0.248 305 I C 2.686 178.719 176.117 -0.139 0.000 1.115 305 I CA 1.509 62.770 61.300 -0.065 0.000 1.392 305 I CB -0.537 37.453 38.000 -0.015 0.000 1.065 305 I HN 0.137 nan 8.210 nan 0.000 0.418 306 R N 1.217 121.633 120.500 -0.141 0.000 2.062 306 R HA -0.192 4.148 4.340 0.000 0.000 0.229 306 R C 2.298 178.467 176.300 -0.219 0.000 1.128 306 R CA 1.496 57.515 56.100 -0.135 0.000 0.960 306 R CB -0.028 30.210 30.300 -0.104 0.000 0.855 306 R HN 0.058 nan 8.270 nan 0.000 0.432 307 K N -0.549 119.625 120.400 -0.378 0.000 2.044 307 K HA -0.171 4.149 4.320 0.000 0.000 0.210 307 K C 1.107 177.294 176.600 -0.687 0.000 1.049 307 K CA 1.904 57.807 56.287 -0.641 0.000 0.927 307 K CB -0.081 31.785 32.500 -1.057 0.000 0.713 307 K HN 0.279 nan 8.250 nan 0.000 0.443 308 Y N -0.495 119.673 120.300 -0.219 0.000 2.531 308 Y HA 0.201 4.751 4.550 0.000 0.000 0.249 308 Y C -0.210 175.714 175.900 0.039 0.000 1.168 308 Y CA -0.590 57.468 58.100 -0.071 0.000 1.226 308 Y CB 0.237 38.682 38.460 -0.025 0.000 1.177 308 Y HN 0.101 nan 8.280 nan 0.000 0.527 309 D N 0.964 121.389 120.400 0.043 0.000 2.697 309 D HA -0.182 4.458 4.640 0.000 0.000 0.238 309 D C 0.113 176.473 176.300 0.101 0.000 1.152 309 D CA 0.542 54.578 54.000 0.061 0.000 0.666 309 D CB -0.829 40.019 40.800 0.080 0.000 1.037 309 D HN 0.389 nan 8.370 nan 0.000 0.423 310 A N 0.196 122.989 122.820 -0.045 0.000 2.386 310 A HA 0.650 4.971 4.320 0.000 0.000 0.248 310 A C 1.666 179.127 177.584 -0.205 0.000 1.082 310 A CA 0.401 52.211 52.037 -0.380 0.000 0.789 310 A CB 0.661 19.234 19.000 -0.711 0.000 1.025 310 A HN 0.732 nan 8.150 nan 0.000 0.490 311 A N 1.139 123.821 122.820 -0.230 0.000 2.016 311 A HA 0.231 4.551 4.320 0.000 0.000 0.217 311 A C 0.840 178.365 177.584 -0.098 0.000 1.162 311 A CA 1.618 53.590 52.037 -0.108 0.000 0.662 311 A CB -0.435 18.509 19.000 -0.092 0.000 0.812 311 A HN 1.102 nan 8.150 nan 0.000 0.450 312 N N -3.208 115.398 118.700 -0.158 0.000 3.171 312 N HA 0.382 5.123 4.740 0.000 0.000 0.239 312 N C -2.075 173.397 175.510 -0.064 0.000 1.275 312 N CA -0.294 52.715 53.050 -0.067 0.000 0.920 312 N CB 1.331 39.816 38.487 -0.004 0.000 1.554 312 N HN -0.057 nan 8.380 nan 0.000 0.504 313 V N 1.468 121.388 119.914 0.009 0.000 2.612 313 V HA 0.679 4.800 4.120 0.000 0.000 0.301 313 V C -0.822 175.333 176.094 0.102 0.000 1.059 313 V CA -0.501 61.824 62.300 0.042 0.000 0.886 313 V CB 1.392 33.238 31.823 0.038 0.000 1.007 313 V HN 0.754 nan 8.190 nan 0.000 0.426 314 S N 4.373 120.158 115.700 0.142 0.000 2.599 314 S HA 0.795 5.265 4.470 0.000 0.000 0.294 314 S C -1.098 173.599 174.600 0.163 0.000 1.094 314 S CA -0.609 57.698 58.200 0.179 0.000 0.931 314 S CB 2.243 65.618 63.200 0.293 0.000 1.093 314 S HN 0.599 nan 8.310 nan 0.000 0.488 315 L N 2.558 123.851 121.223 0.117 0.000 2.298 315 L HA 0.633 4.973 4.340 0.000 0.000 0.284 315 L C -1.424 175.458 176.870 0.020 0.000 1.013 315 L CA -0.303 54.560 54.840 0.038 0.000 0.824 315 L CB 0.260 42.224 42.059 -0.157 0.000 1.221 315 L HN 0.624 nan 8.230 nan 0.000 0.418 316 I N 5.214 125.811 120.570 0.045 0.000 2.377 316 I HA 0.308 4.479 4.170 0.000 0.000 0.293 316 I C -0.968 175.114 176.117 -0.058 0.000 0.987 316 I CA -0.543 60.784 61.300 0.045 0.000 1.185 316 I CB 1.448 39.480 38.000 0.054 0.000 1.341 316 I HN 0.515 nan 8.210 nan 0.000 0.455 317 F N 6.391 126.119 119.950 -0.370 0.000 2.427 317 F HA 0.412 4.939 4.527 0.000 0.000 0.346 317 F C -0.046 175.521 175.800 -0.389 0.000 1.120 317 F CA -0.599 57.001 58.000 -0.667 0.000 1.033 317 F CB 1.004 39.442 39.000 -0.937 0.000 1.126 317 F HN 0.466 nan 8.300 nan 0.000 0.462 346 Y N -1.729 118.513 120.300 -0.096 0.000 4.234 346 Y HA -0.174 4.377 4.550 0.000 0.000 0.239 346 Y C -2.042 173.960 175.900 0.171 0.000 1.197 346 Y CA 0.147 58.236 58.100 -0.019 0.000 2.027 346 Y CB -1.194 37.250 38.460 -0.027 0.000 1.619 346 Y HN 0.615 nan 8.280 nan 0.000 0.704 347 P HA 0.404 nan 4.420 nan 0.000 0.277 347 P C -0.410 176.939 177.300 0.081 0.000 1.271 347 P CA -0.046 63.106 63.100 0.087 0.000 0.795 347 P CB 1.109 32.785 31.700 -0.040 0.000 1.101 348 A N 0.824 123.604 122.820 -0.066 0.000 2.256 348 A HA 0.402 4.722 4.320 0.000 0.000 0.317 348 A C 1.027 178.534 177.584 -0.129 0.000 1.318 348 A CA -0.576 51.430 52.037 -0.052 0.000 0.894 348 A CB 0.022 18.934 19.000 -0.146 0.000 1.165 348 A HN 0.369 nan 8.150 nan 0.000 0.525 349 V N 1.467 121.262 119.914 -0.200 0.000 3.129 349 V HA 0.194 4.314 4.120 0.000 0.000 0.259 349 V C 0.410 176.486 176.094 -0.031 0.000 1.116 349 V CA 0.609 62.767 62.300 -0.237 0.000 1.127 349 V CB -0.841 30.582 31.823 -0.667 0.000 0.742 349 V HN 0.440 nan 8.190 nan 0.000 0.474 350 V N 0.008 119.911 119.914 -0.018 0.000 2.888 350 V HA 0.749 4.869 4.120 0.000 0.000 0.309 350 V C -0.719 175.442 176.094 0.112 0.000 1.114 350 V CA 0.081 62.437 62.300 0.092 0.000 0.940 350 V CB 1.737 33.616 31.823 0.094 0.000 1.021 350 V HN 0.331 nan 8.190 nan 0.000 0.426 351 S N 4.166 119.959 115.700 0.156 0.000 2.603 351 S HA 0.814 5.284 4.470 0.000 0.000 0.274 351 S C -1.657 173.023 174.600 0.134 0.000 1.168 351 S CA -0.394 57.873 58.200 0.113 0.000 0.963 351 S CB 0.955 64.178 63.200 0.038 0.000 1.078 351 S HN 0.616 nan 8.310 nan 0.000 0.477 352 L N 5.676 126.951 121.223 0.087 0.000 2.422 352 L HA 0.505 4.846 4.340 0.000 0.000 0.264 352 L C -1.968 174.917 176.870 0.024 0.000 0.984 352 L CA -2.266 52.604 54.840 0.050 0.000 0.819 352 L CB 2.750 44.780 42.059 -0.049 0.000 1.330 352 L HN 0.431 nan 8.230 nan 0.000 0.410 353 P HA 0.055 nan 4.420 nan 0.000 0.216 353 P C 0.425 177.766 177.300 0.069 0.000 1.154 353 P CA 0.530 63.657 63.100 0.045 0.000 0.857 353 P CB 0.418 32.136 31.700 0.030 0.000 0.787 354 S N -0.282 115.448 115.700 0.050 0.000 2.546 354 S HA 0.121 4.591 4.470 0.000 0.000 0.265 354 S C 0.353 174.975 174.600 0.038 0.000 1.190 354 S CA -0.409 57.818 58.200 0.045 0.000 1.014 354 S CB -0.435 62.784 63.200 0.033 0.000 1.087 354 S HN 0.039 nan 8.310 nan 0.000 0.525 355 D N 0.971 121.380 120.400 0.015 0.000 2.383 355 D HA 0.116 4.756 4.640 0.000 0.000 0.248 355 D C 0.359 176.627 176.300 -0.054 0.000 1.170 355 D CA -0.283 53.707 54.000 -0.017 0.000 0.977 355 D CB 0.289 41.071 40.800 -0.030 0.000 1.120 355 D HN 0.343 nan 8.370 nan 0.000 0.481 356 R N 1.750 122.171 120.500 -0.133 0.000 2.560 356 R HA -0.073 4.268 4.340 0.000 0.000 0.296 356 R C -1.959 174.229 176.300 -0.185 0.000 0.873 356 R CA -0.508 55.429 56.100 -0.271 0.000 1.140 356 R CB 0.096 30.093 30.300 -0.504 0.000 0.875 356 R HN 0.145 nan 8.270 nan 0.000 0.419 357 P HA 0.004 nan 4.420 nan 0.000 0.268 357 P C 0.029 177.399 177.300 0.117 0.000 1.485 357 P CA -0.124 63.039 63.100 0.106 0.000 1.102 357 P CB 0.456 32.319 31.700 0.271 0.000 1.501 361 W N 2.504 123.839 121.300 0.059 0.000 2.338 361 W HA -0.087 4.573 4.660 0.000 0.000 0.304 361 W C -1.145 175.315 176.519 -0.098 0.000 1.212 361 W CA 1.559 58.884 57.345 -0.033 0.000 1.264 361 W CB -0.849 28.595 29.460 -0.027 0.000 1.142 361 W HN 0.191 nan 8.180 nan 0.000 0.512 362 P HA -0.200 nan 4.420 nan 0.000 0.215 362 P C 1.261 178.436 177.300 -0.208 0.000 1.157 362 P CA 1.885 64.948 63.100 -0.062 0.000 0.874 362 P CB -0.182 31.507 31.700 -0.019 0.000 0.790 363 N N -0.952 117.610 118.700 -0.232 0.000 2.084 363 N HA -0.103 4.637 4.740 0.000 0.000 0.190 363 N C 1.760 176.868 175.510 -0.670 0.000 1.030 363 N CA 0.974 53.765 53.050 -0.431 0.000 0.849 363 N CB -1.158 37.050 38.487 -0.465 0.000 1.012 363 N HN -0.059 nan 8.380 nan 0.000 0.423 364 V N 1.830 121.315 119.914 -0.715 0.000 2.287 364 V HA -0.165 3.955 4.120 0.000 0.000 0.248 364 V C 1.631 177.258 176.094 -0.778 0.000 1.053 364 V CA 0.992 62.797 62.300 -0.824 0.000 1.027 364 V CB -0.240 30.956 31.823 -1.045 0.000 0.646 364 V HN 0.183 nan 8.190 nan 0.000 0.447 370 D N 1.407 121.706 120.400 -0.168 0.000 2.149 370 D HA 0.013 4.653 4.640 0.000 0.000 0.201 370 D C 1.580 177.817 176.300 -0.106 0.000 0.972 370 D CA 0.853 54.772 54.000 -0.136 0.000 0.835 370 D CB 0.137 40.834 40.800 -0.172 0.000 0.966 370 D HN 0.133 nan 8.370 nan 0.000 0.476 371 R N 0.573 121.000 120.500 -0.122 0.000 2.466 371 R HA 0.316 4.657 4.340 0.000 0.000 0.279 371 R C 1.558 177.819 176.300 -0.065 0.000 0.976 371 R CA -0.144 55.910 56.100 -0.078 0.000 1.081 371 R CB -0.147 30.110 30.300 -0.072 0.000 1.215 371 R HN 0.009 nan 8.270 nan 0.000 0.546 372 A N 0.889 123.666 122.820 -0.072 0.000 1.915 372 A HA -0.303 4.017 4.320 0.000 0.000 0.220 372 A C 2.344 179.911 177.584 -0.029 0.000 1.198 372 A CA 2.485 54.491 52.037 -0.052 0.000 0.647 372 A CB -0.592 18.384 19.000 -0.041 0.000 0.825 372 A HN 0.359 nan 8.150 nan 0.000 0.456 373 S N -0.172 115.515 115.700 -0.022 0.000 2.353 373 S HA -0.244 4.226 4.470 0.000 0.000 0.222 373 S C 1.613 176.213 174.600 0.001 0.000 1.035 373 S CA 2.079 60.274 58.200 -0.008 0.000 1.025 373 S CB -0.649 62.548 63.200 -0.006 0.000 0.902 373 S HN 0.644 nan 8.310 nan 0.000 0.440 374 D N 0.931 121.331 120.400 0.000 0.000 2.144 374 D HA -0.029 4.611 4.640 0.000 0.000 0.199 374 D C 1.964 178.272 176.300 0.013 0.000 0.984 374 D CA 1.120 55.128 54.000 0.012 0.000 0.834 374 D CB -0.182 40.629 40.800 0.019 0.000 0.955 374 D HN 0.355 nan 8.370 nan 0.000 0.465 375 L N 0.571 121.793 121.223 -0.002 0.000 2.027 375 L HA -0.097 4.243 4.340 0.000 0.000 0.206 375 L C 1.847 178.720 176.870 0.006 0.000 1.074 375 L CA 0.800 55.638 54.840 -0.003 0.000 0.745 375 L CB -0.358 41.682 42.059 -0.032 0.000 0.898 375 L HN 0.058 nan 8.230 nan 0.000 0.433 376 N N -0.125 118.575 118.700 0.001 0.000 2.573 376 N HA -0.125 4.615 4.740 0.000 0.000 0.187 376 N C 1.960 177.488 175.510 0.031 0.000 1.107 376 N CA 1.284 54.338 53.050 0.007 0.000 0.918 376 N CB -0.094 38.392 38.487 -0.002 0.000 0.966 376 N HN 0.381 nan 8.380 nan 0.000 0.448 377 S N 0.588 116.306 115.700 0.031 0.000 2.453 377 S HA -0.008 4.462 4.470 0.000 0.000 0.231 377 S C 1.184 175.813 174.600 0.049 0.000 1.005 377 S CA 0.225 58.449 58.200 0.040 0.000 0.949 377 S CB -0.221 62.998 63.200 0.032 0.000 0.774 377 S HN 0.380 nan 8.310 nan 0.000 0.510 378 L N -0.734 120.517 121.223 0.047 0.000 4.625 378 L HA -0.179 4.161 4.340 0.000 0.000 0.428 378 L C 0.351 177.250 176.870 0.048 0.000 1.129 378 L CA 1.118 55.990 54.840 0.055 0.000 0.978 378 L CB -1.862 40.243 42.059 0.077 0.000 2.043 378 L HN 0.416 nan 8.230 nan 0.000 0.847 379 E N -0.367 119.858 120.200 0.041 0.000 2.715 379 E HA 0.274 4.624 4.350 0.000 0.000 0.224 379 E C 0.248 176.871 176.600 0.039 0.000 0.962 379 E CA 0.098 56.520 56.400 0.036 0.000 1.145 379 E CB 0.953 30.671 29.700 0.031 0.000 1.083 379 E HN 0.454 nan 8.360 nan 0.000 0.506 380 K N 0.600 121.027 120.400 0.044 0.000 2.267 380 K HA 0.580 4.901 4.320 0.000 0.000 0.246 380 K C -0.530 176.113 176.600 0.071 0.000 0.954 380 K CA -0.800 55.520 56.287 0.055 0.000 0.824 380 K CB 2.943 35.474 32.500 0.052 0.000 1.167 380 K HN -0.250 nan 8.250 nan 0.000 0.431 381 V N 2.729 122.702 119.914 0.098 0.000 2.313 381 V HA 0.164 4.284 4.120 0.000 0.000 0.278 381 V C -0.227 175.983 176.094 0.192 0.000 1.017 381 V CA -0.895 61.493 62.300 0.146 0.000 0.823 381 V CB 1.293 33.217 31.823 0.168 0.000 1.010 381 V HN 0.476 nan 8.190 nan 0.000 0.443 382 V N 5.089 125.103 119.914 0.167 0.000 2.686 382 V HA 0.298 4.418 4.120 0.000 0.000 0.295 382 V C 0.127 176.359 176.094 0.229 0.000 1.055 382 V CA -0.210 62.188 62.300 0.164 0.000 1.050 382 V CB 1.139 33.009 31.823 0.077 0.000 0.984 382 V HN 0.883 nan 8.190 nan 0.000 0.482 383 H N 4.584 123.713 119.070 0.098 0.000 2.637 383 H HA 0.558 5.115 4.556 0.000 0.000 0.363 383 H C -2.103 173.267 175.328 0.071 0.000 1.131 383 H CA -0.968 55.051 56.048 -0.049 0.000 1.183 383 H CB 1.877 31.625 29.762 -0.023 0.000 1.637 383 H HN 0.526 nan 8.280 nan 0.000 0.531 384 F N 5.940 125.502 119.950 -0.646 0.000 2.630 384 F HA 0.255 4.782 4.527 0.000 0.000 0.325 384 F C -2.271 173.369 175.800 -0.267 0.000 1.184 384 F CA -0.721 57.117 58.000 -0.270 0.000 1.011 384 F CB 0.969 39.908 39.000 -0.102 0.000 1.268 384 F HN 0.509 nan 8.300 nan 0.000 0.480 385 Y N 4.988 124.710 120.300 -0.962 0.000 2.342 385 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 385 Y C -0.972 174.469 175.900 -0.764 0.000 1.067 385 Y CA -0.927 56.796 58.100 -0.629 0.000 1.128 385 Y CB 1.362 39.636 38.460 -0.309 0.000 1.200 385 Y HN 0.652 nan 8.280 nan 0.000 0.464 386 D N 4.380 124.223 120.400 -0.928 0.000 2.477 386 D HA 0.133 4.773 4.640 0.000 0.000 0.239 386 D C 0.362 176.128 176.300 -0.889 0.000 1.102 386 D CA -0.228 53.415 54.000 -0.594 0.000 0.901 386 D CB 0.614 41.428 40.800 0.024 0.000 1.026 386 D HN 0.698 nan 8.370 nan 0.000 0.515 387 D N 2.480 122.353 120.400 -0.879 0.000 2.104 387 D HA -0.205 4.435 4.640 0.000 0.000 0.194 387 D C 1.546 177.706 176.300 -0.233 0.000 0.994 387 D CA 1.193 54.875 54.000 -0.530 0.000 0.830 387 D CB 0.384 41.098 40.800 -0.144 0.000 0.959 387 D HN 0.152 nan 8.370 nan 0.000 0.452 388 K N -0.597 119.709 120.400 -0.157 0.000 2.144 388 K HA -0.074 4.246 4.320 0.000 0.000 0.209 388 K C 1.581 178.144 176.600 -0.061 0.000 1.047 388 K CA 0.767 57.010 56.287 -0.072 0.000 0.927 388 K CB -0.393 32.082 32.500 -0.041 0.000 0.716 388 K HN 0.142 nan 8.250 nan 0.000 0.454 389 V N -0.248 119.615 119.914 -0.085 0.000 3.477 389 V HA 0.059 4.179 4.120 0.000 0.000 0.297 389 V C -0.507 175.567 176.094 -0.034 0.000 1.433 389 V CA -0.066 62.211 62.300 -0.038 0.000 1.052 389 V CB -0.329 31.493 31.823 -0.002 0.000 0.895 389 V HN 0.420 nan 8.190 nan 0.000 0.438 390 Q N 0.651 120.378 119.800 -0.122 0.000 2.451 390 Q HA -0.160 4.180 4.340 0.000 0.000 0.305 390 Q C -0.025 176.015 176.000 0.067 0.000 1.345 390 Q CA 0.725 56.519 55.803 -0.015 0.000 0.854 390 Q CB -1.378 27.422 28.738 0.103 0.000 1.162 390 Q HN 0.571 nan 8.270 nan 0.000 0.440 391 S N -0.258 115.397 115.700 -0.075 0.000 2.526 391 S HA 0.622 5.092 4.470 0.000 0.000 0.293 391 S C -0.148 174.307 174.600 -0.242 0.000 1.092 391 S CA -0.651 57.498 58.200 -0.086 0.000 0.980 391 S CB 2.216 65.402 63.200 -0.024 0.000 1.048 391 S HN 0.182 nan 8.310 nan 0.000 0.483 392 T N 2.730 117.108 114.554 -0.293 0.000 2.855 392 T HA 0.614 4.964 4.350 0.000 0.000 0.281 392 T C -1.434 172.865 174.700 -0.667 0.000 1.007 392 T CA -0.312 61.583 62.100 -0.341 0.000 1.009 392 T CB 0.466 69.276 68.868 -0.098 0.000 0.983 392 T HN 0.454 nan 8.240 nan 0.000 0.455 393 Y N 1.043 121.130 120.300 -0.355 0.000 2.425 393 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 393 Y C -0.773 174.814 175.900 -0.522 0.000 0.969 393 Y CA -1.398 56.536 58.100 -0.276 0.000 1.052 393 Y CB 1.448 39.830 38.460 -0.130 0.000 1.215 393 Y HN 0.546 nan 8.280 nan 0.000 0.451 394 F N 3.643 123.680 119.950 0.144 0.000 2.518 394 F HA 0.687 5.214 4.527 0.000 0.000 0.323 394 F C -1.199 174.646 175.800 0.076 0.000 1.129 394 F CA -0.808 57.270 58.000 0.130 0.000 0.920 394 F CB 1.415 40.506 39.000 0.151 0.000 1.160 394 F HN 0.144 nan 8.300 nan 0.000 0.440 395 L N 2.150 123.499 121.223 0.210 0.000 2.409 395 L HA 0.810 5.150 4.340 0.000 0.000 0.262 395 L C -0.195 176.730 176.870 0.091 0.000 0.992 395 L CA -0.453 54.444 54.840 0.094 0.000 0.817 395 L CB 2.360 44.409 42.059 -0.017 0.000 1.350 395 L HN 0.561 nan 8.230 nan 0.000 0.411 396 T N 0.997 115.587 114.554 0.060 0.000 2.894 396 T HA 0.594 4.944 4.350 0.000 0.000 0.309 396 T C -1.405 173.321 174.700 0.044 0.000 1.208 396 T CA -0.653 61.479 62.100 0.053 0.000 1.016 396 T CB 1.493 70.391 68.868 0.051 0.000 1.192 396 T HN 0.647 nan 8.240 nan 0.000 0.491 397 R N 4.075 124.603 120.500 0.046 0.000 2.352 397 R HA 0.417 4.757 4.340 0.000 0.000 0.304 397 R C -2.229 174.122 176.300 0.085 0.000 1.104 397 R CA -1.891 54.247 56.100 0.063 0.000 0.991 397 R CB 1.160 31.481 30.300 0.035 0.000 1.140 397 R HN 0.345 nan 8.270 nan 0.000 0.540 398 P HA -0.129 nan 4.420 nan 0.000 0.217 398 P C -0.740 176.638 177.300 0.130 0.000 1.150 398 P CA 1.266 64.436 63.100 0.116 0.000 0.832 398 P CB 0.345 32.133 31.700 0.146 0.000 0.787 399 E N -2.901 117.405 120.200 0.176 0.000 2.433 399 E HA 0.229 4.579 4.350 0.000 0.000 0.273 399 E C -2.197 174.454 176.600 0.085 0.000 0.950 399 E CA -2.275 54.221 56.400 0.160 0.000 0.796 399 E CB 0.705 30.561 29.700 0.260 0.000 1.330 399 E HN -0.254 nan 8.360 nan 0.000 0.455 400 P HA -0.209 nan 4.420 nan 0.000 0.214 400 P C 0.667 177.822 177.300 -0.242 0.000 1.163 400 P CA 1.450 64.361 63.100 -0.315 0.000 0.889 400 P CB 0.125 31.387 31.700 -0.731 0.000 0.790 401 H N -3.106 115.970 119.070 0.010 0.000 2.539 401 H HA 0.235 4.791 4.556 0.000 0.000 0.269 401 H C 0.220 175.285 175.328 -0.437 0.000 0.980 401 H CA 0.146 56.037 56.048 -0.261 0.000 1.152 401 H CB -0.425 29.151 29.762 -0.310 0.000 1.407 401 H HN 0.187 nan 8.280 nan 0.000 0.564 402 F N 0.478 120.489 119.950 0.102 0.000 2.495 402 F HA 0.416 4.944 4.527 0.000 0.000 0.327 402 F C 0.328 176.127 175.800 -0.001 0.000 1.103 402 F CA -0.651 57.365 58.000 0.027 0.000 0.949 402 F CB 2.024 40.981 39.000 -0.071 0.000 1.142 402 F HN -0.331 nan 8.300 nan 0.000 0.457 403 T N 4.117 118.738 114.554 0.112 0.000 2.886 403 T HA 0.635 4.985 4.350 0.000 0.000 0.292 403 T C -0.598 174.134 174.700 0.053 0.000 1.012 403 T CA -0.492 61.636 62.100 0.045 0.000 0.982 403 T CB 1.435 70.266 68.868 -0.061 0.000 1.018 403 T HN 0.300 nan 8.240 nan 0.000 0.451 404 I N 2.549 123.157 120.570 0.063 0.000 2.377 404 I HA 0.638 4.808 4.170 0.000 0.000 0.293 404 I C -0.480 175.667 176.117 0.049 0.000 0.987 404 I CA -1.057 60.291 61.300 0.081 0.000 1.185 404 I CB 1.800 39.859 38.000 0.099 0.000 1.341 404 I HN 0.263 nan 8.210 nan 0.000 0.455 405 V N 7.618 127.565 119.914 0.055 0.000 2.656 405 V HA 0.584 4.704 4.120 0.000 0.000 0.307 405 V C -0.875 175.262 176.094 0.071 0.000 1.051 405 V CA -0.417 61.914 62.300 0.051 0.000 0.893 405 V CB 2.351 34.159 31.823 -0.024 0.000 0.999 405 V HN 0.414 nan 8.190 nan 0.000 0.426 406 V N 7.772 127.744 119.914 0.096 0.000 2.448 406 V HA 0.570 4.690 4.120 0.000 0.000 0.295 406 V C -0.272 175.788 176.094 -0.057 0.000 1.025 406 V CA -0.425 61.877 62.300 0.002 0.000 0.859 406 V CB 1.622 33.471 31.823 0.045 0.000 0.988 406 V HN 0.724 nan 8.190 nan 0.000 0.431 407 I N 4.930 125.335 120.570 -0.274 0.000 2.406 407 I HA 0.523 4.693 4.170 0.000 0.000 0.290 407 I C -1.149 174.625 176.117 -0.572 0.000 0.999 407 I CA -0.270 60.792 61.300 -0.397 0.000 1.124 407 I CB 1.712 39.488 38.000 -0.373 0.000 1.289 407 I HN 0.401 nan 8.210 nan 0.000 0.441 408 F N 3.557 123.324 119.950 -0.305 0.000 2.482 408 F HA 0.338 4.866 4.527 0.000 0.000 0.331 408 F C 0.608 176.302 175.800 -0.177 0.000 1.115 408 F CA -0.658 57.232 58.000 -0.183 0.000 0.955 408 F CB 1.684 40.614 39.000 -0.116 0.000 1.136 408 F HN 0.401 nan 8.300 nan 0.000 0.452 409 E N 2.674 122.937 120.200 0.104 0.000 2.122 409 E HA 0.336 4.686 4.350 0.000 0.000 0.288 409 E C -0.735 175.946 176.600 0.136 0.000 1.260 409 E CA -0.345 56.126 56.400 0.118 0.000 1.344 409 E CB 0.167 29.953 29.700 0.144 0.000 1.337 409 E HN 0.587 nan 8.360 nan 0.000 0.484 410 S N 0.072 115.862 115.700 0.150 0.000 2.683 410 S HA 0.124 4.594 4.470 0.000 0.000 0.278 410 S C -0.838 173.851 174.600 0.149 0.000 1.059 410 S CA -1.247 57.037 58.200 0.141 0.000 0.847 410 S CB 1.010 64.270 63.200 0.101 0.000 1.078 410 S HN 0.222 nan 8.310 nan 0.000 0.456 411 K N 1.102 121.563 120.400 0.101 0.000 2.416 411 K HA 0.232 4.552 4.320 0.000 0.000 0.283 411 K C -0.935 175.591 176.600 -0.122 0.000 1.037 411 K CA 0.033 56.231 56.287 -0.148 0.000 0.995 411 K CB 0.240 32.473 32.500 -0.445 0.000 0.938 411 K HN 0.460 nan 8.250 nan 0.000 0.475 412 K N 2.222 122.580 120.400 -0.069 0.000 2.378 412 K HA 0.151 4.472 4.320 0.000 0.000 0.252 412 K C -0.843 175.875 176.600 0.196 0.000 0.931 412 K CA -0.591 55.733 56.287 0.062 0.000 0.794 412 K CB 2.032 34.601 32.500 0.116 0.000 1.181 412 K HN 0.601 nan 8.250 nan 0.000 0.425 413 S N 1.149 116.931 115.700 0.136 0.000 2.548 413 S HA 0.016 4.486 4.470 0.000 0.000 0.277 413 S C 0.963 175.601 174.600 0.064 0.000 1.315 413 S CA -0.284 57.947 58.200 0.051 0.000 1.050 413 S CB 0.411 63.598 63.200 -0.022 0.000 0.918 413 S HN 0.563 nan 8.310 nan 0.000 0.497 414 E N 3.845 123.824 120.200 -0.370 0.000 2.520 414 E HA -0.035 4.315 4.350 0.000 0.000 0.201 414 E C 0.853 177.403 176.600 -0.083 0.000 1.122 414 E CA 0.448 56.546 56.400 -0.503 0.000 0.896 414 E CB -0.031 29.195 29.700 -0.790 0.000 0.891 414 E HN 0.601 nan 8.360 nan 0.000 0.533 415 R N 0.260 120.743 120.500 -0.027 0.000 2.476 415 R HA 0.101 4.441 4.340 0.000 0.000 0.276 415 R C -0.237 176.064 176.300 0.002 0.000 0.941 415 R CA -0.294 55.799 56.100 -0.011 0.000 1.088 415 R CB 0.513 30.792 30.300 -0.034 0.000 1.216 415 R HN 0.078 nan 8.270 nan 0.000 0.533 416 D N 2.485 122.896 120.400 0.017 0.000 2.482 416 D HA -0.037 4.603 4.640 0.000 0.000 0.244 416 D C 1.259 177.489 176.300 -0.116 0.000 1.242 416 D CA 0.356 54.316 54.000 -0.066 0.000 1.097 416 D CB 0.783 41.459 40.800 -0.207 0.000 1.109 416 D HN 0.179 nan 8.370 nan 0.000 0.510 417 S N 2.431 118.135 115.700 0.007 0.000 2.378 417 S HA -0.337 4.133 4.470 0.000 0.000 0.229 417 S C 1.949 176.549 174.600 0.001 0.000 1.052 417 S CA 1.590 59.799 58.200 0.015 0.000 1.084 417 S CB -0.640 62.574 63.200 0.023 0.000 0.950 417 S HN 0.682 nan 8.310 nan 0.000 0.440 418 H N 0.859 119.791 119.070 -0.230 0.000 2.460 418 H HA -0.046 4.510 4.556 0.000 0.000 0.297 418 H C 1.823 177.128 175.328 -0.038 0.000 1.103 418 H CA 1.496 57.432 56.048 -0.187 0.000 1.292 418 H CB -1.313 28.247 29.762 -0.337 0.000 1.376 418 H HN 0.655 nan 8.280 nan 0.000 0.531 419 F N 0.520 120.115 119.950 -0.591 0.000 2.234 419 F HA -0.039 4.488 4.527 0.000 0.000 0.296 419 F C 2.514 178.150 175.800 -0.274 0.000 1.089 419 F CA -0.188 57.537 58.000 -0.459 0.000 1.343 419 F CB 0.124 38.584 39.000 -0.900 0.000 1.040 419 F HN 0.049 nan 8.300 nan 0.000 0.498 420 I N 0.427 120.964 120.570 -0.055 0.000 2.163 420 I HA -0.254 3.916 4.170 0.000 0.000 0.240 420 I C 2.711 178.853 176.117 0.042 0.000 1.081 420 I CA 1.777 63.084 61.300 0.012 0.000 1.353 420 I CB -1.566 36.460 38.000 0.043 0.000 1.054 420 I HN 0.132 nan 8.210 nan 0.000 0.407 421 S N 1.342 117.079 115.700 0.061 0.000 2.382 421 S HA -0.248 4.223 4.470 0.000 0.000 0.228 421 S C 2.109 176.756 174.600 0.079 0.000 1.027 421 S CA 1.037 59.279 58.200 0.069 0.000 0.991 421 S CB -1.358 61.894 63.200 0.088 0.000 0.823 421 S HN 0.396 nan 8.310 nan 0.000 0.469 422 F N 2.525 122.487 119.950 0.019 0.000 2.095 422 F HA 0.022 4.549 4.527 0.000 0.000 0.298 422 F C 1.981 177.721 175.800 -0.101 0.000 1.104 422 F CA 1.258 59.252 58.000 -0.010 0.000 1.232 422 F CB -0.573 38.435 39.000 0.014 0.000 0.987 422 F HN 0.160 nan 8.300 nan 0.000 0.475 423 L N 0.220 121.300 121.223 -0.239 0.000 2.191 423 L HA -0.229 4.111 4.340 0.000 0.000 0.212 423 L C 2.063 178.805 176.870 -0.214 0.000 1.103 423 L CA 0.990 55.650 54.840 -0.299 0.000 0.769 423 L CB -0.679 41.336 42.059 -0.073 0.000 0.908 423 L HN 0.213 nan 8.230 nan 0.000 0.438 424 N N -0.202 118.424 118.700 -0.124 0.000 2.270 424 N HA -0.137 4.603 4.740 0.000 0.000 0.181 424 N C 1.651 177.096 175.510 -0.108 0.000 1.016 424 N CA 0.899 53.904 53.050 -0.074 0.000 0.870 424 N CB 0.064 38.539 38.487 -0.021 0.000 0.979 424 N HN 0.413 nan 8.380 nan 0.000 0.431 425 E N 0.751 120.854 120.200 -0.162 0.000 2.028 425 E HA -0.076 4.274 4.350 0.000 0.000 0.191 425 E C 2.034 178.508 176.600 -0.211 0.000 0.988 425 E CA 0.635 56.941 56.400 -0.157 0.000 0.799 425 E CB -0.126 29.486 29.700 -0.147 0.000 0.755 425 E HN 0.246 nan 8.360 nan 0.000 0.447 426 L N 0.662 121.663 121.223 -0.369 0.000 2.042 426 L HA -0.222 4.119 4.340 0.000 0.000 0.210 426 L C 2.722 179.498 176.870 -0.156 0.000 1.076 426 L CA 0.980 55.618 54.840 -0.337 0.000 0.749 426 L CB -0.400 41.361 42.059 -0.496 0.000 0.893 426 L HN 0.139 nan 8.230 nan 0.000 0.432 427 S N -0.043 115.586 115.700 -0.117 0.000 2.368 427 S HA -0.184 4.287 4.470 0.000 0.000 0.225 427 S C 1.912 176.503 174.600 -0.016 0.000 1.030 427 S CA 1.241 59.425 58.200 -0.027 0.000 0.999 427 S CB -0.220 62.971 63.200 -0.015 0.000 0.844 427 S HN 0.287 nan 8.310 nan 0.000 0.459 428 L N 1.885 123.086 121.223 -0.036 0.000 2.079 428 L HA 0.089 4.429 4.340 0.000 0.000 0.210 428 L C 2.288 179.147 176.870 -0.019 0.000 1.081 428 L CA 2.075 56.904 54.840 -0.018 0.000 0.752 428 L CB -0.966 41.081 42.059 -0.020 0.000 0.896 428 L HN 0.323 nan 8.230 nan 0.000 0.433 429 A N -1.289 121.506 122.820 -0.041 0.000 2.168 429 A HA 0.036 4.356 4.320 0.000 0.000 0.215 429 A C 1.911 179.476 177.584 -0.032 0.000 1.152 429 A CA 1.179 53.192 52.037 -0.040 0.000 0.716 429 A CB -0.585 18.374 19.000 -0.068 0.000 0.794 429 A HN 0.503 nan 8.150 nan 0.000 0.465 430 L N -1.251 119.965 121.223 -0.013 0.000 2.693 430 L HA 0.182 4.522 4.340 0.000 0.000 0.235 430 L C 0.052 176.920 176.870 -0.004 0.000 1.127 430 L CA -0.071 54.762 54.840 -0.012 0.000 0.914 430 L CB 0.219 42.321 42.059 0.072 0.000 1.193 430 L HN 0.080 nan 8.230 nan 0.000 0.502 431 K N 0.829 121.232 120.400 0.004 0.000 2.285 431 K HA 0.183 4.503 4.320 0.000 0.000 0.286 431 K C 0.321 176.908 176.600 -0.021 0.000 1.072 431 K CA -0.134 56.156 56.287 0.006 0.000 0.913 431 K CB 1.047 33.556 32.500 0.014 0.000 1.067 431 K HN 0.093 nan 8.250 nan 0.000 0.479 432 N N 3.093 121.758 118.700 -0.058 0.000 2.142 432 N HA -0.130 4.610 4.740 0.000 0.000 0.186 432 N C -1.269 174.082 175.510 -0.265 0.000 1.023 432 N CA 0.860 53.821 53.050 -0.149 0.000 0.852 432 N CB -0.377 37.984 38.487 -0.210 0.000 0.998 432 N HN 0.382 nan 8.380 nan 0.000 0.424 433 P HA -0.184 nan 4.420 nan 0.000 0.216 433 P C 0.843 178.148 177.300 0.009 0.000 1.153 433 P CA 1.346 64.325 63.100 -0.202 0.000 0.858 433 P CB 0.094 31.718 31.700 -0.126 0.000 0.789 434 K N -0.452 119.968 120.400 0.032 0.000 2.152 434 K HA -0.091 4.229 4.320 0.000 0.000 0.206 434 K C 2.069 178.782 176.600 0.189 0.000 1.048 434 K CA 0.926 57.268 56.287 0.092 0.000 0.933 434 K CB -1.522 31.014 32.500 0.060 0.000 0.721 434 K HN 0.148 nan 8.250 nan 0.000 0.447 435 V N 0.437 120.492 119.914 0.234 0.000 2.591 435 V HA -0.127 3.993 4.120 0.000 0.000 0.249 435 V C 1.776 178.333 176.094 0.773 0.000 1.053 435 V CA 1.005 63.527 62.300 0.369 0.000 1.068 435 V CB -0.396 31.560 31.823 0.222 0.000 0.689 435 V HN 0.016 nan 8.190 nan 0.000 0.462 436 F N 1.142 121.328 119.950 0.394 0.000 2.234 436 F HA 0.017 4.544 4.527 0.000 0.000 0.299 436 F C 2.456 178.411 175.800 0.258 0.000 1.087 436 F CA 0.925 59.158 58.000 0.388 0.000 1.340 436 F CB -1.346 37.767 39.000 0.188 0.000 1.031 436 F HN 0.249 nan 8.300 nan 0.000 0.500 437 A N -0.330 122.734 122.820 0.406 0.000 1.933 437 A HA -0.166 4.154 4.320 0.000 0.000 0.218 437 A C 2.257 180.049 177.584 0.345 0.000 1.175 437 A CA 1.786 53.996 52.037 0.289 0.000 0.628 437 A CB -1.070 18.032 19.000 0.170 0.000 0.814 437 A HN 0.360 nan 8.150 nan 0.000 0.444 438 S N -0.746 115.175 115.700 0.369 0.000 2.607 438 S HA 0.038 4.508 4.470 0.000 0.000 0.224 438 S C 1.525 176.325 174.600 0.333 0.000 0.969 438 S CA 0.718 59.125 58.200 0.345 0.000 0.927 438 S CB -0.359 63.053 63.200 0.353 0.000 0.772 438 S HN 0.281 nan 8.310 nan 0.000 0.533 439 L N 1.647 122.950 121.223 0.134 0.000 2.079 439 L HA 0.163 4.504 4.340 0.000 0.000 0.210 439 L C 1.119 177.814 176.870 -0.292 0.000 1.081 439 L CA 1.622 56.213 54.840 -0.414 0.000 0.752 439 L CB -0.735 40.964 42.059 -0.600 0.000 0.896 439 L HN 0.414 nan 8.230 nan 0.000 0.433 440 K N 0.000 120.243 120.400 -0.261 0.000 2.780 440 K HA 0.000 4.320 4.320 0.000 0.000 0.191 440 K CA 0.000 56.016 56.287 -0.451 0.000 0.838 440 K CB 0.000 32.072 32.500 -0.714 0.000 1.064 440 K HN 0.000 nan 8.250 nan 0.000 0.543