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 1r8q_1_E DATA FIRST_RESID 56 DATA SEQUENCE SKTLQRNRKM AMGRKKFNMD PKKGIQFLVE NELLQNTPEE IARFLYKGEG DATA SEQUENCE LNKTAIGDYL GEREELNLAV LHAFVDLHEF TDLNLVQALR QFLWSFRLPG DATA SEQUENCE EAQKIDRMME AFAQRYCLCN PGVFQSTDTC YVLSYSVIML NTDLHNPNVR DATA SEQUENCE DKMGLERFVA MNRGINEGGD LPEELLRNLY DSIRNEPFKI P 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.604 174.600 0.007 0.000 1.055 56 S CA 0.000 58.204 58.200 0.006 0.000 1.107 56 S CB 0.000 63.203 63.200 0.006 0.000 0.593 57 K N 1.597 122.000 120.400 0.005 0.000 2.010 57 K HA -0.058 4.260 4.320 -0.004 0.000 0.237 57 K C 0.302 176.905 176.600 0.006 0.000 1.338 57 K CA 1.047 57.337 56.287 0.005 0.000 1.419 57 K CB -1.202 31.300 32.500 0.002 0.000 0.779 57 K HN 0.708 nan 8.250 nan 0.000 0.455 58 T N 0.175 114.734 114.554 0.009 0.000 3.862 58 T HA -0.074 4.273 4.350 -0.004 0.000 0.336 58 T C 0.899 175.608 174.700 0.015 0.000 0.879 58 T CA -0.336 61.771 62.100 0.011 0.000 1.162 58 T CB -0.377 68.497 68.868 0.009 0.000 1.015 58 T HN 0.314 nan 8.240 nan 0.000 0.597 59 L N 2.243 123.474 121.223 0.014 0.000 2.127 59 L HA -0.059 4.279 4.340 -0.004 0.000 0.211 59 L C 2.417 179.301 176.870 0.022 0.000 1.089 59 L CA 2.204 57.054 54.840 0.017 0.000 0.757 59 L CB -0.894 41.174 42.059 0.015 0.000 0.899 59 L HN 0.519 nan 8.230 nan 0.000 0.434 60 Q N -0.268 119.544 119.800 0.021 0.000 2.123 60 Q HA -0.191 4.147 4.340 -0.004 0.000 0.199 60 Q C 2.339 178.359 176.000 0.032 0.000 0.966 60 Q CA 1.016 56.835 55.803 0.026 0.000 0.845 60 Q CB 0.041 28.790 28.738 0.018 0.000 0.907 60 Q HN 0.287 nan 8.270 nan 0.000 0.439 61 R N 0.266 120.781 120.500 0.025 0.000 2.081 61 R HA -0.119 4.218 4.340 -0.004 0.000 0.235 61 R C 1.637 177.962 176.300 0.043 0.000 1.131 61 R CA 1.893 58.010 56.100 0.028 0.000 0.960 61 R CB -0.193 30.118 30.300 0.018 0.000 0.856 61 R HN 0.510 nan 8.270 nan 0.000 0.436 62 N N -0.241 118.481 118.700 0.038 0.000 2.188 62 N HA -0.127 4.611 4.740 -0.004 0.000 0.184 62 N C 1.831 177.372 175.510 0.052 0.000 1.018 62 N CA 0.776 53.850 53.050 0.041 0.000 0.858 62 N CB -0.072 38.433 38.487 0.030 0.000 0.989 62 N HN 0.149 nan 8.380 nan 0.000 0.426 63 R N 1.115 121.646 120.500 0.052 0.000 2.096 63 R HA -0.010 4.328 4.340 -0.004 0.000 0.235 63 R C 1.675 178.034 176.300 0.098 0.000 1.127 63 R CA 1.100 57.236 56.100 0.060 0.000 0.968 63 R CB 0.054 30.387 30.300 0.054 0.000 0.861 63 R HN 0.214 nan 8.270 nan 0.000 0.440 64 K N -0.688 119.787 120.400 0.125 0.000 2.314 64 K HA 0.008 4.326 4.320 -0.004 0.000 0.198 64 K C 1.750 178.513 176.600 0.271 0.000 1.045 64 K CA 0.435 56.858 56.287 0.227 0.000 0.988 64 K CB 0.135 32.722 32.500 0.145 0.000 0.783 64 K HN -0.008 nan 8.250 nan 0.000 0.484 65 M N 0.913 120.606 119.600 0.156 0.000 2.160 65 M HA 0.023 4.501 4.480 -0.004 0.000 0.264 65 M C 1.993 178.365 176.300 0.119 0.000 1.073 65 M CA 1.335 56.719 55.300 0.141 0.000 1.142 65 M CB -0.277 32.381 32.600 0.098 0.000 1.358 65 M HN 0.079 nan 8.290 nan 0.000 0.422 66 A N -0.300 122.568 122.820 0.080 0.000 1.978 66 A HA -0.211 4.106 4.320 -0.004 0.000 0.220 66 A C 2.312 179.907 177.584 0.018 0.000 1.170 66 A CA 2.074 54.138 52.037 0.045 0.000 0.636 66 A CB -0.869 18.149 19.000 0.031 0.000 0.810 66 A HN 0.657 nan 8.150 nan 0.000 0.448 67 M N -0.522 119.082 119.600 0.007 0.000 2.200 67 M HA 0.001 4.479 4.480 -0.004 0.000 0.265 67 M C 1.995 178.134 176.300 -0.267 0.000 1.066 67 M CA 1.628 56.841 55.300 -0.144 0.000 1.127 67 M CB -0.274 32.238 32.600 -0.146 0.000 1.379 67 M HN 0.369 nan 8.290 nan 0.000 0.420 68 G N 0.058 108.851 108.800 -0.011 0.000 2.408 68 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.217 68 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.217 68 G C 1.607 176.593 174.900 0.142 0.000 1.150 68 G CA 0.517 45.697 45.100 0.134 0.000 0.776 68 G HN 0.423 nan 8.290 nan 0.000 0.542 69 R N 0.065 120.647 120.500 0.137 0.000 2.075 69 R HA 0.117 4.455 4.340 -0.004 0.000 0.226 69 R C 2.611 179.004 176.300 0.155 0.000 1.114 69 R CA 0.843 57.044 56.100 0.169 0.000 0.972 69 R CB -0.173 30.181 30.300 0.091 0.000 0.869 69 R HN 0.209 nan 8.270 nan 0.000 0.437 70 K N 0.831 121.264 120.400 0.057 0.000 2.063 70 K HA -0.166 4.152 4.320 -0.004 0.000 0.208 70 K C 1.972 178.588 176.600 0.026 0.000 1.048 70 K CA 1.390 57.692 56.287 0.024 0.000 0.928 70 K CB -0.018 32.465 32.500 -0.028 0.000 0.713 70 K HN 0.088 nan 8.250 nan 0.000 0.442 71 K N -0.148 120.246 120.400 -0.010 0.000 2.155 71 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 71 K C 1.896 178.516 176.600 0.034 0.000 1.052 71 K CA 0.864 57.123 56.287 -0.046 0.000 0.948 71 K CB -0.124 32.288 32.500 -0.147 0.000 0.728 71 K HN 0.056 nan 8.250 nan 0.000 0.448 72 F N 2.509 122.451 119.950 -0.013 0.000 2.134 72 F HA -0.196 4.328 4.527 -0.004 0.000 0.299 72 F C 1.598 177.403 175.800 0.008 0.000 1.097 72 F CA 1.420 59.434 58.000 0.024 0.000 1.264 72 F CB -0.068 38.986 39.000 0.090 0.000 1.001 72 F HN 0.033 nan 8.300 nan 0.000 0.479 73 N N 0.145 118.918 118.700 0.121 0.000 2.309 73 N HA -0.146 4.592 4.740 -0.004 0.000 0.182 73 N C 1.815 177.281 175.510 -0.072 0.000 1.018 73 N CA 1.588 54.651 53.050 0.021 0.000 0.876 73 N CB -0.362 38.168 38.487 0.072 0.000 0.972 73 N HN 0.414 nan 8.380 nan 0.000 0.434 74 M N -0.840 118.718 119.600 -0.069 0.000 2.287 74 M HA 0.019 4.496 4.480 -0.004 0.000 0.266 74 M C -0.173 176.065 176.300 -0.103 0.000 1.079 74 M CA 0.874 56.130 55.300 -0.073 0.000 1.146 74 M CB 0.344 32.910 32.600 -0.056 0.000 1.374 74 M HN -0.118 nan 8.290 nan 0.000 0.435 75 D N -0.966 119.348 120.400 -0.142 0.000 2.351 75 D HA 0.187 4.825 4.640 -0.004 0.000 0.235 75 D C -2.393 173.776 176.300 -0.218 0.000 1.331 75 D CA -1.253 52.662 54.000 -0.140 0.000 0.959 75 D CB 1.387 42.146 40.800 -0.067 0.000 1.432 75 D HN -0.199 nan 8.370 nan 0.000 0.544 76 P HA -0.169 nan 4.420 nan 0.000 0.215 76 P C 1.435 178.695 177.300 -0.067 0.000 1.157 76 P CA 1.105 63.814 63.100 -0.652 0.000 0.874 76 P CB 0.451 31.811 31.700 -0.568 0.000 0.790 77 K N 0.308 120.761 120.400 0.087 0.000 2.032 77 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 77 K C 1.918 178.591 176.600 0.121 0.000 1.048 77 K CA 1.662 58.054 56.287 0.176 0.000 0.927 77 K CB -0.211 32.362 32.500 0.122 0.000 0.712 77 K HN 0.034 nan 8.250 nan 0.000 0.441 78 K N -0.662 119.781 120.400 0.071 0.000 2.097 78 K HA -0.097 4.221 4.320 -0.004 0.000 0.206 78 K C 2.134 178.811 176.600 0.129 0.000 1.049 78 K CA 1.278 57.613 56.287 0.081 0.000 0.933 78 K CB -0.183 32.341 32.500 0.040 0.000 0.717 78 K HN 0.307 nan 8.250 nan 0.000 0.442 79 G N 1.495 110.375 108.800 0.133 0.000 2.403 79 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.216 79 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.216 79 G C 1.431 176.465 174.900 0.224 0.000 1.154 79 G CA 0.306 45.531 45.100 0.209 0.000 0.784 79 G HN 0.035 nan 8.290 nan 0.000 0.538 80 I N 0.861 121.543 120.570 0.187 0.000 2.179 80 I HA -0.167 4.001 4.170 -0.004 0.000 0.242 80 I C 2.675 178.820 176.117 0.048 0.000 1.088 80 I CA 1.323 62.647 61.300 0.041 0.000 1.357 80 I CB -1.198 36.821 38.000 0.033 0.000 1.051 80 I HN 0.255 nan 8.210 nan 0.000 0.409 81 Q N 0.654 120.515 119.800 0.101 0.000 2.050 81 Q HA -0.247 4.091 4.340 -0.004 0.000 0.202 81 Q C 2.309 178.361 176.000 0.086 0.000 0.980 81 Q CA 1.905 57.756 55.803 0.081 0.000 0.840 81 Q CB -0.495 28.298 28.738 0.092 0.000 0.898 81 Q HN 0.408 nan 8.270 nan 0.000 0.424 82 F N -0.017 119.932 119.950 -0.003 0.000 2.095 82 F HA -0.197 4.328 4.527 -0.004 0.000 0.298 82 F C 1.539 177.319 175.800 -0.033 0.000 1.104 82 F CA 1.452 59.448 58.000 -0.008 0.000 1.232 82 F CB -0.094 38.911 39.000 0.009 0.000 0.987 82 F HN 0.101 nan 8.300 nan 0.000 0.475 83 L N -0.663 120.636 121.223 0.126 0.000 2.093 83 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 83 L C 2.326 179.112 176.870 -0.141 0.000 1.085 83 L CA 0.801 55.616 54.840 -0.041 0.000 0.755 83 L CB -0.690 41.291 42.059 -0.130 0.000 0.904 83 L HN 0.049 nan 8.230 nan 0.000 0.435 84 V N -0.335 119.512 119.914 -0.111 0.000 2.307 84 V HA -0.260 3.858 4.120 -0.004 0.000 0.245 84 V C 2.339 178.363 176.094 -0.118 0.000 1.045 84 V CA 1.736 63.976 62.300 -0.101 0.000 1.024 84 V CB -0.409 31.378 31.823 -0.059 0.000 0.651 84 V HN 0.439 nan 8.190 nan 0.000 0.449 85 E N 0.270 120.385 120.200 -0.141 0.000 2.153 85 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 85 E C 1.283 177.759 176.600 -0.208 0.000 0.988 85 E CA 1.422 57.727 56.400 -0.157 0.000 0.811 85 E CB -0.167 29.436 29.700 -0.161 0.000 0.746 85 E HN 0.644 nan 8.360 nan 0.000 0.466 86 N N 0.512 119.032 118.700 -0.299 0.000 2.276 86 N HA 0.033 4.770 4.740 -0.004 0.000 0.212 86 N C -0.905 174.500 175.510 -0.175 0.000 1.127 86 N CA 0.022 52.897 53.050 -0.293 0.000 0.834 86 N CB 0.506 38.704 38.487 -0.481 0.000 1.014 86 N HN 0.056 nan 8.380 nan 0.000 0.491 87 E N -0.242 119.876 120.200 -0.137 0.000 2.494 87 E HA -0.247 4.101 4.350 -0.004 0.000 0.249 87 E C 0.137 176.690 176.600 -0.078 0.000 1.184 87 E CA 0.176 56.520 56.400 -0.092 0.000 0.727 87 E CB -1.479 28.179 29.700 -0.070 0.000 1.281 87 E HN 0.537 nan 8.360 nan 0.000 0.405 88 L N -0.534 120.633 121.223 -0.092 0.000 2.585 88 L HA 0.232 4.570 4.340 -0.004 0.000 0.226 88 L C 0.394 177.214 176.870 -0.085 0.000 1.113 88 L CA 0.078 54.878 54.840 -0.067 0.000 0.876 88 L CB 0.395 42.425 42.059 -0.048 0.000 1.072 88 L HN 0.145 nan 8.230 nan 0.000 0.468 89 L N -0.558 120.597 121.223 -0.114 0.000 2.565 89 L HA 0.302 4.640 4.340 -0.004 0.000 0.261 89 L C -0.909 175.899 176.870 -0.104 0.000 0.932 89 L CA -0.251 54.503 54.840 -0.144 0.000 0.878 89 L CB 1.847 43.723 42.059 -0.306 0.000 1.333 89 L HN -0.096 nan 8.230 nan 0.000 0.409 90 Q N 3.196 122.956 119.800 -0.067 0.000 2.313 90 Q HA 0.143 4.481 4.340 -0.004 0.000 0.266 90 Q C -0.061 175.918 176.000 -0.034 0.000 0.989 90 Q CA 0.159 55.938 55.803 -0.039 0.000 0.890 90 Q CB 0.731 29.460 28.738 -0.016 0.000 1.200 90 Q HN 0.617 nan 8.270 nan 0.000 0.396 91 N N 2.512 121.198 118.700 -0.022 0.000 3.111 91 N HA -0.005 4.733 4.740 -0.004 0.000 0.302 91 N C -0.865 174.657 175.510 0.019 0.000 1.317 91 N CA -0.128 52.920 53.050 -0.003 0.000 1.151 91 N CB 0.282 38.768 38.487 -0.001 0.000 1.456 91 N HN 0.480 nan 8.380 nan 0.000 0.547 92 T N -2.564 112.005 114.554 0.026 0.000 2.912 92 T HA 0.405 4.753 4.350 -0.004 0.000 0.288 92 T C -1.943 172.799 174.700 0.070 0.000 1.030 92 T CA -1.833 60.292 62.100 0.043 0.000 1.020 92 T CB 2.059 70.948 68.868 0.035 0.000 1.056 92 T HN -0.098 nan 8.240 nan 0.000 0.480 93 P HA -0.071 nan 4.420 nan 0.000 0.216 93 P C 1.013 178.389 177.300 0.126 0.000 1.150 93 P CA 1.143 64.316 63.100 0.121 0.000 0.837 93 P CB 0.144 31.913 31.700 0.116 0.000 0.786 94 E N -0.071 120.187 120.200 0.096 0.000 2.077 94 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 94 E C 2.056 178.709 176.600 0.087 0.000 0.989 94 E CA 1.084 57.535 56.400 0.086 0.000 0.800 94 E CB -0.652 29.082 29.700 0.058 0.000 0.746 94 E HN 0.319 nan 8.360 nan 0.000 0.452 95 E N 0.081 120.326 120.200 0.074 0.000 2.158 95 E HA -0.023 4.325 4.350 -0.004 0.000 0.191 95 E C 2.210 178.874 176.600 0.106 0.000 0.982 95 E CA 0.410 56.853 56.400 0.073 0.000 0.823 95 E CB -0.022 29.700 29.700 0.036 0.000 0.766 95 E HN 0.338 nan 8.360 nan 0.000 0.468 96 I N 1.381 122.011 120.570 0.101 0.000 2.226 96 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 96 I C 2.515 178.772 176.117 0.234 0.000 1.100 96 I CA 1.077 62.450 61.300 0.123 0.000 1.374 96 I CB -0.314 37.750 38.000 0.106 0.000 1.057 96 I HN -0.009 nan 8.210 nan 0.000 0.413 97 A N 0.978 123.941 122.820 0.238 0.000 1.908 97 A HA -0.223 4.095 4.320 -0.004 0.000 0.218 97 A C 2.400 180.174 177.584 0.315 0.000 1.181 97 A CA 1.585 53.816 52.037 0.324 0.000 0.627 97 A CB -0.595 18.573 19.000 0.279 0.000 0.818 97 A HN 0.323 nan 8.150 nan 0.000 0.445 98 R N -1.900 118.723 120.500 0.204 0.000 2.083 98 R HA -0.147 4.191 4.340 -0.004 0.000 0.237 98 R C 2.048 178.473 176.300 0.209 0.000 1.137 98 R CA 1.598 57.803 56.100 0.174 0.000 0.951 98 R CB -0.661 29.706 30.300 0.111 0.000 0.851 98 R HN 0.600 nan 8.270 nan 0.000 0.434 99 F N 1.944 121.923 119.950 0.049 0.000 2.091 99 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 99 F C 1.927 177.706 175.800 -0.035 0.000 1.103 99 F CA 1.553 59.539 58.000 -0.024 0.000 1.228 99 F CB -0.278 38.669 39.000 -0.088 0.000 0.984 99 F HN -0.102 nan 8.300 nan 0.000 0.477 100 L N -1.232 119.999 121.223 0.013 0.000 2.093 100 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 100 L C 2.369 179.367 176.870 0.213 0.000 1.085 100 L CA 1.545 56.379 54.840 -0.010 0.000 0.755 100 L CB -1.067 41.088 42.059 0.161 0.000 0.904 100 L HN 0.255 nan 8.230 nan 0.000 0.435 101 Y N 1.114 121.541 120.300 0.213 0.000 2.200 101 Y HA -0.254 4.294 4.550 -0.004 0.000 0.290 101 Y C 2.739 178.607 175.900 -0.053 0.000 1.137 101 Y CA 1.740 59.874 58.100 0.057 0.000 1.163 101 Y CB -0.043 38.308 38.460 -0.182 0.000 0.988 101 Y HN 0.009 nan 8.280 nan 0.000 0.518 102 K N -0.063 120.300 120.400 -0.061 0.000 2.097 102 K HA -0.038 4.279 4.320 -0.004 0.000 0.205 102 K C 1.450 177.909 176.600 -0.236 0.000 1.050 102 K CA 1.240 57.438 56.287 -0.149 0.000 0.938 102 K CB -0.633 31.827 32.500 -0.067 0.000 0.718 102 K HN 0.487 nan 8.250 nan 0.000 0.442 103 G N 2.144 110.758 108.800 -0.309 0.000 2.258 103 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.274 103 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.274 103 G C -0.304 174.417 174.900 -0.298 0.000 1.021 103 G CA 0.782 45.679 45.100 -0.338 0.000 0.798 103 G HN 0.646 nan 8.290 nan 0.000 0.507 104 E N -0.142 119.876 120.200 -0.303 0.000 2.366 104 E HA 0.415 4.763 4.350 -0.004 0.000 0.266 104 E C 1.555 178.043 176.600 -0.186 0.000 1.015 104 E CA 0.520 56.806 56.400 -0.189 0.000 0.906 104 E CB -0.196 29.424 29.700 -0.134 0.000 0.979 104 E HN 1.383 nan 8.360 nan 0.000 0.443 105 G N 4.166 112.895 108.800 -0.118 0.000 2.166 105 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.260 105 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.260 105 G C 0.089 174.949 174.900 -0.066 0.000 0.986 105 G CA 0.435 45.491 45.100 -0.073 0.000 0.683 105 G HN 0.468 nan 8.290 nan 0.000 0.527 106 L N 0.456 121.611 121.223 -0.114 0.000 2.307 106 L HA 0.382 4.720 4.340 -0.004 0.000 0.282 106 L C 0.532 177.397 176.870 -0.008 0.000 1.051 106 L CA -1.061 53.743 54.840 -0.061 0.000 0.804 106 L CB 1.296 43.215 42.059 -0.233 0.000 1.197 106 L HN 0.140 nan 8.230 nan 0.000 0.431 107 N N 2.555 121.297 118.700 0.070 0.000 2.475 107 N HA 0.016 4.754 4.740 -0.004 0.000 0.267 107 N C 0.596 176.127 175.510 0.034 0.000 1.169 107 N CA 0.179 53.244 53.050 0.025 0.000 0.947 107 N CB 1.236 39.739 38.487 0.027 0.000 1.061 107 N HN 0.566 nan 8.380 nan 0.000 0.466 108 K N 1.592 121.967 120.400 -0.041 0.000 2.283 108 K HA -0.058 4.260 4.320 -0.004 0.000 0.202 108 K C 1.364 177.963 176.600 -0.001 0.000 1.048 108 K CA 1.152 57.411 56.287 -0.047 0.000 0.948 108 K CB 0.247 32.640 32.500 -0.180 0.000 0.742 108 K HN 0.552 nan 8.250 nan 0.000 0.458 109 T N 0.627 115.170 114.554 -0.017 0.000 2.812 109 T HA -0.087 4.261 4.350 -0.004 0.000 0.264 109 T C 1.919 176.620 174.700 0.002 0.000 1.042 109 T CA 1.230 63.325 62.100 -0.010 0.000 1.140 109 T CB -0.103 68.748 68.868 -0.028 0.000 0.870 109 T HN 0.292 nan 8.240 nan 0.000 0.445 110 A N 1.175 123.991 122.820 -0.007 0.000 1.898 110 A HA 0.010 4.328 4.320 -0.004 0.000 0.216 110 A C 2.250 179.848 177.584 0.023 0.000 1.181 110 A CA 1.078 53.062 52.037 -0.089 0.000 0.620 110 A CB -0.749 18.119 19.000 -0.221 0.000 0.819 110 A HN 0.507 nan 8.150 nan 0.000 0.442 111 I N -0.234 120.457 120.570 0.201 0.000 2.127 111 I HA -0.240 3.928 4.170 -0.004 0.000 0.241 111 I C 2.754 178.917 176.117 0.076 0.000 1.075 111 I CA 1.296 62.728 61.300 0.219 0.000 1.334 111 I CB -0.785 37.294 38.000 0.131 0.000 1.040 111 I HN 0.395 nan 8.210 nan 0.000 0.405 112 G N 0.520 109.387 108.800 0.110 0.000 2.440 112 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.218 112 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.218 112 G C 1.246 176.168 174.900 0.036 0.000 1.154 112 G CA 1.109 46.291 45.100 0.137 0.000 0.767 112 G HN 0.312 nan 8.290 nan 0.000 0.552 113 D N -0.624 119.796 120.400 0.033 0.000 2.117 113 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 113 D C 1.930 178.233 176.300 0.006 0.000 0.987 113 D CA 0.769 54.771 54.000 0.003 0.000 0.829 113 D CB -0.364 40.422 40.800 -0.023 0.000 0.961 113 D HN 0.417 nan 8.370 nan 0.000 0.460 114 Y N 1.301 121.553 120.300 -0.081 0.000 2.145 114 Y HA -0.111 4.437 4.550 -0.004 0.000 0.286 114 Y C 2.198 178.054 175.900 -0.074 0.000 1.145 114 Y CA 1.245 59.314 58.100 -0.052 0.000 1.148 114 Y CB -0.276 38.207 38.460 0.039 0.000 0.981 114 Y HN -0.110 nan 8.280 nan 0.000 0.507 115 L N -0.796 120.417 121.223 -0.016 0.000 2.275 115 L HA -0.110 4.228 4.340 -0.004 0.000 0.215 115 L C 2.361 179.128 176.870 -0.173 0.000 1.119 115 L CA 1.062 55.793 54.840 -0.183 0.000 0.790 115 L CB -0.768 41.010 42.059 -0.469 0.000 0.919 115 L HN 0.378 nan 8.230 nan 0.000 0.443 116 G N -1.165 107.560 108.800 -0.125 0.000 2.985 116 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.209 116 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.209 116 G C 0.614 175.468 174.900 -0.077 0.000 1.165 116 G CA -0.220 44.838 45.100 -0.070 0.000 0.776 116 G HN 0.156 nan 8.290 nan 0.000 0.541 117 E N 0.048 120.165 120.200 -0.138 0.000 2.374 117 E HA 0.254 4.602 4.350 -0.004 0.000 0.260 117 E C 0.533 177.065 176.600 -0.114 0.000 1.101 117 E CA -0.249 56.068 56.400 -0.138 0.000 0.907 117 E CB 1.088 30.659 29.700 -0.214 0.000 1.014 117 E HN 0.141 nan 8.360 nan 0.000 0.427 118 R N 0.634 121.085 120.500 -0.083 0.000 2.362 118 R HA 0.063 4.401 4.340 -0.004 0.000 0.227 118 R C -0.109 176.156 176.300 -0.059 0.000 0.905 118 R CA -0.055 56.012 56.100 -0.056 0.000 1.067 118 R CB 0.325 30.604 30.300 -0.034 0.000 1.078 118 R HN 0.409 nan 8.270 nan 0.000 0.516 119 E N 1.167 121.320 120.200 -0.080 0.000 2.418 119 E HA -0.099 4.249 4.350 -0.004 0.000 0.261 119 E C 0.819 177.385 176.600 -0.056 0.000 1.070 119 E CA 0.150 56.511 56.400 -0.064 0.000 0.931 119 E CB 0.632 30.288 29.700 -0.073 0.000 0.954 119 E HN 0.111 nan 8.360 nan 0.000 0.439 120 E N 1.750 121.930 120.200 -0.032 0.000 2.070 120 E HA -0.277 4.070 4.350 -0.004 0.000 0.197 120 E C 1.700 178.293 176.600 -0.011 0.000 1.004 120 E CA 1.153 57.542 56.400 -0.019 0.000 0.805 120 E CB -0.007 29.687 29.700 -0.010 0.000 0.744 120 E HN 0.491 nan 8.360 nan 0.000 0.451 121 L N 1.729 122.946 121.223 -0.009 0.000 2.046 121 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 121 L C 1.742 178.616 176.870 0.007 0.000 1.077 121 L CA 1.894 56.745 54.840 0.019 0.000 0.747 121 L CB -0.656 41.430 42.059 0.045 0.000 0.896 121 L HN 0.174 nan 8.230 nan 0.000 0.432 122 N N -0.317 118.327 118.700 -0.094 0.000 2.166 122 N HA -0.196 4.541 4.740 -0.004 0.000 0.186 122 N C 1.894 177.365 175.510 -0.065 0.000 1.019 122 N CA 1.770 54.702 53.050 -0.197 0.000 0.856 122 N CB -0.271 37.971 38.487 -0.408 0.000 0.993 122 N HN 0.420 nan 8.380 nan 0.000 0.426 123 L N 1.047 122.250 121.223 -0.034 0.000 2.046 123 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 123 L C 2.685 179.597 176.870 0.070 0.000 1.077 123 L CA 0.963 55.811 54.840 0.013 0.000 0.747 123 L CB -0.582 41.478 42.059 0.002 0.000 0.896 123 L HN 0.138 nan 8.230 nan 0.000 0.432 124 A N -0.268 122.592 122.820 0.067 0.000 1.933 124 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 124 A C 2.350 180.034 177.584 0.165 0.000 1.175 124 A CA 1.653 53.754 52.037 0.107 0.000 0.628 124 A CB -0.755 18.288 19.000 0.072 0.000 0.814 124 A HN 0.193 nan 8.150 nan 0.000 0.444 125 V N -0.226 119.783 119.914 0.158 0.000 2.358 125 V HA -0.220 3.898 4.120 -0.004 0.000 0.246 125 V C 2.493 178.723 176.094 0.226 0.000 1.047 125 V CA 1.897 64.325 62.300 0.215 0.000 1.035 125 V CB -0.755 31.247 31.823 0.299 0.000 0.658 125 V HN 0.623 nan 8.190 nan 0.000 0.452 126 L N 0.050 121.370 121.223 0.162 0.000 2.042 126 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 126 L C 2.423 179.439 176.870 0.242 0.000 1.076 126 L CA 2.591 57.526 54.840 0.158 0.000 0.749 126 L CB -0.947 41.160 42.059 0.081 0.000 0.893 126 L HN 0.532 nan 8.230 nan 0.000 0.432 127 H N -0.346 118.810 119.070 0.142 0.000 2.290 127 H HA -0.096 4.458 4.556 -0.004 0.000 0.298 127 H C 2.084 177.496 175.328 0.140 0.000 1.087 127 H CA 2.088 58.210 56.048 0.123 0.000 1.291 127 H CB -0.255 29.550 29.762 0.071 0.000 1.369 127 H HN 0.438 nan 8.280 nan 0.000 0.492 128 A N -0.117 122.792 122.820 0.148 0.000 1.933 128 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 128 A C 2.399 180.043 177.584 0.099 0.000 1.175 128 A CA 1.473 53.565 52.037 0.092 0.000 0.628 128 A CB -1.286 17.807 19.000 0.154 0.000 0.814 128 A HN 0.607 nan 8.150 nan 0.000 0.444 129 F N 0.496 120.485 119.950 0.065 0.000 2.102 129 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 129 F C 2.194 178.120 175.800 0.210 0.000 1.105 129 F CA 2.031 60.118 58.000 0.144 0.000 1.239 129 F CB -0.097 39.018 39.000 0.191 0.000 0.991 129 F HN 0.033 nan 8.300 nan 0.000 0.474 130 V N 0.135 120.247 119.914 0.330 0.000 2.515 130 V HA -0.254 3.864 4.120 -0.004 0.000 0.250 130 V C 1.827 177.879 176.094 -0.070 0.000 1.058 130 V CA 1.989 64.422 62.300 0.221 0.000 1.064 130 V CB -0.685 31.226 31.823 0.148 0.000 0.675 130 V HN 0.267 nan 8.190 nan 0.000 0.461 131 D N 0.156 120.442 120.400 -0.190 0.000 2.218 131 D HA -0.090 4.548 4.640 -0.004 0.000 0.204 131 D C 1.965 178.090 176.300 -0.291 0.000 0.976 131 D CA 1.006 54.858 54.000 -0.248 0.000 0.853 131 D CB -0.114 40.544 40.800 -0.237 0.000 0.939 131 D HN 0.359 nan 8.370 nan 0.000 0.481 132 L N -0.330 120.663 121.223 -0.382 0.000 2.376 132 L HA -0.043 4.295 4.340 -0.004 0.000 0.219 132 L C 0.389 176.747 176.870 -0.854 0.000 1.133 132 L CA 0.305 54.729 54.840 -0.693 0.000 0.816 132 L CB -0.273 41.132 42.059 -1.090 0.000 0.933 132 L HN -0.020 nan 8.230 nan 0.000 0.449 133 H N 0.053 118.758 119.070 -0.608 0.000 2.722 133 H HA 0.159 4.713 4.556 -0.003 0.000 0.328 133 H C -0.268 174.644 175.328 -0.694 0.000 1.067 133 H CA 0.012 55.721 56.048 -0.566 0.000 1.447 133 H CB 0.616 29.966 29.762 -0.686 0.000 1.469 133 H HN -0.057 nan 8.280 nan 0.000 0.544 134 E N 2.456 122.428 120.200 -0.380 0.000 2.113 134 E HA 0.189 4.537 4.350 -0.004 0.000 0.273 134 E C -0.666 175.859 176.600 -0.125 0.000 0.924 134 E CA -0.219 56.026 56.400 -0.260 0.000 0.764 134 E CB 0.326 29.958 29.700 -0.114 0.000 1.104 134 E HN 0.493 nan 8.360 nan 0.000 0.406 135 F N 1.020 121.006 119.950 0.059 0.000 2.653 135 F HA 0.174 4.699 4.527 -0.003 0.000 0.304 135 F C 0.655 176.449 175.800 -0.010 0.000 1.092 135 F CA -0.429 57.616 58.000 0.075 0.000 1.279 135 F CB -0.005 39.032 39.000 0.061 0.000 1.044 135 F HN 0.250 nan 8.300 nan 0.000 0.564 136 T N 2.062 116.679 114.554 0.104 0.000 2.908 136 T HA -0.037 4.311 4.350 -0.004 0.000 0.301 136 T C 0.338 175.077 174.700 0.064 0.000 1.019 136 T CA 0.525 62.644 62.100 0.032 0.000 1.152 136 T CB 0.050 68.921 68.868 0.005 0.000 0.966 136 T HN 0.250 nan 8.240 nan 0.000 0.540 137 D N 0.931 121.353 120.400 0.036 0.000 2.870 137 D HA -0.151 4.486 4.640 -0.004 0.000 0.228 137 D C -0.377 175.990 176.300 0.111 0.000 1.147 137 D CA 0.715 54.750 54.000 0.058 0.000 0.757 137 D CB -1.197 39.631 40.800 0.047 0.000 1.091 137 D HN 0.448 nan 8.370 nan 0.000 0.429 138 L N 0.590 121.914 121.223 0.169 0.000 2.334 138 L HA 0.330 4.668 4.340 -0.004 0.000 0.276 138 L C 1.007 178.072 176.870 0.324 0.000 1.014 138 L CA -1.102 53.884 54.840 0.243 0.000 0.815 138 L CB 1.388 43.641 42.059 0.324 0.000 1.268 138 L HN -0.036 nan 8.230 nan 0.000 0.428 139 N N 1.765 120.617 118.700 0.253 0.000 2.326 139 N HA 0.010 4.747 4.740 -0.004 0.000 0.239 139 N C 0.595 176.248 175.510 0.239 0.000 1.301 139 N CA -0.432 52.768 53.050 0.249 0.000 0.909 139 N CB 0.650 39.221 38.487 0.141 0.000 1.156 139 N HN 0.562 nan 8.380 nan 0.000 0.462 140 L N 0.600 121.872 121.223 0.082 0.000 2.017 140 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 140 L C 2.100 178.984 176.870 0.024 0.000 1.073 140 L CA 1.455 56.204 54.840 -0.151 0.000 0.745 140 L CB -0.737 41.279 42.059 -0.073 0.000 0.894 140 L HN 0.597 nan 8.230 nan 0.000 0.432 141 V N -0.580 119.379 119.914 0.076 0.000 2.343 141 V HA -0.333 3.785 4.120 -0.004 0.000 0.247 141 V C 2.436 178.615 176.094 0.141 0.000 1.051 141 V CA 2.184 64.545 62.300 0.101 0.000 1.036 141 V CB -0.265 31.584 31.823 0.042 0.000 0.654 141 V HN 0.717 nan 8.190 nan 0.000 0.451 142 Q N -0.190 119.693 119.800 0.138 0.000 2.124 142 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 142 Q C 2.365 178.498 176.000 0.220 0.000 0.977 142 Q CA 1.829 57.730 55.803 0.164 0.000 0.850 142 Q CB -0.411 28.424 28.738 0.161 0.000 0.901 142 Q HN 0.769 nan 8.270 nan 0.000 0.429 143 A N 0.753 123.705 122.820 0.220 0.000 1.898 143 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 143 A C 2.049 179.698 177.584 0.107 0.000 1.181 143 A CA 0.924 53.057 52.037 0.161 0.000 0.620 143 A CB -0.614 18.433 19.000 0.078 0.000 0.819 143 A HN 0.283 nan 8.150 nan 0.000 0.442 144 L N -0.975 120.261 121.223 0.021 0.000 2.083 144 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 144 L C 2.897 179.790 176.870 0.037 0.000 1.083 144 L CA 1.293 56.023 54.840 -0.185 0.000 0.752 144 L CB -0.381 41.566 42.059 -0.186 0.000 0.899 144 L HN 0.377 nan 8.230 nan 0.000 0.433 145 R N -0.638 120.008 120.500 0.243 0.000 2.081 145 R HA -0.224 4.114 4.340 -0.004 0.000 0.235 145 R C 2.268 178.729 176.300 0.269 0.000 1.131 145 R CA 1.577 57.846 56.100 0.280 0.000 0.960 145 R CB -0.327 30.121 30.300 0.247 0.000 0.856 145 R HN 0.448 nan 8.270 nan 0.000 0.436 146 Q N 0.011 120.021 119.800 0.349 0.000 2.079 146 Q HA -0.198 4.139 4.340 -0.004 0.000 0.200 146 Q C 1.894 178.275 176.000 0.635 0.000 0.974 146 Q CA 1.445 57.548 55.803 0.499 0.000 0.840 146 Q CB -0.104 28.997 28.738 0.605 0.000 0.898 146 Q HN 0.231 nan 8.270 nan 0.000 0.430 147 F N 1.158 121.344 119.950 0.393 0.000 2.075 147 F HA -0.145 4.379 4.527 -0.004 0.000 0.297 147 F C 1.653 177.537 175.800 0.141 0.000 1.113 147 F CA 1.359 59.512 58.000 0.254 0.000 1.218 147 F CB -0.242 38.874 39.000 0.194 0.000 0.984 147 F HN 0.061 nan 8.300 nan 0.000 0.472 148 L N -0.992 120.139 121.223 -0.154 0.000 2.610 148 L HA -0.159 4.179 4.340 -0.004 0.000 0.232 148 L C 2.161 178.874 176.870 -0.261 0.000 1.149 148 L CA 0.229 54.740 54.840 -0.549 0.000 0.872 148 L CB -0.748 40.913 42.059 -0.664 0.000 0.992 148 L HN 0.451 nan 8.230 nan 0.000 0.447 149 W N 0.792 121.997 121.300 -0.157 0.000 2.576 149 W HA -0.119 4.538 4.660 -0.004 0.000 0.270 149 W C 2.285 178.788 176.519 -0.026 0.000 1.255 149 W CA 1.164 58.470 57.345 -0.065 0.000 1.314 149 W CB 0.305 29.785 29.460 0.033 0.000 1.101 149 W HN 0.317 nan 8.180 nan 0.000 0.595 150 S N 0.018 115.756 115.700 0.064 0.000 2.527 150 S HA 0.021 4.488 4.470 -0.004 0.000 0.222 150 S C 0.083 174.838 174.600 0.258 0.000 0.985 150 S CA 0.115 58.420 58.200 0.174 0.000 0.921 150 S CB -0.635 62.887 63.200 0.536 0.000 0.772 150 S HN 0.249 nan 8.310 nan 0.000 0.529 151 F N -1.215 118.675 119.950 -0.100 0.000 2.713 151 F HA 0.599 5.124 4.527 -0.004 0.000 0.311 151 F C -0.825 174.863 175.800 -0.188 0.000 1.141 151 F CA -1.551 56.358 58.000 -0.152 0.000 0.939 151 F CB 1.114 40.007 39.000 -0.178 0.000 1.325 151 F HN -0.191 nan 8.300 nan 0.000 0.453 152 R N 2.716 123.128 120.500 -0.146 0.000 2.234 152 R HA 0.470 4.808 4.340 -0.004 0.000 0.324 152 R C -1.035 175.184 176.300 -0.134 0.000 1.054 152 R CA -0.831 55.137 56.100 -0.220 0.000 0.912 152 R CB 1.112 31.346 30.300 -0.110 0.000 1.030 152 R HN 0.880 nan 8.270 nan 0.000 0.455 153 L N 7.746 128.787 121.223 -0.304 0.000 2.513 153 L HA 0.194 4.532 4.340 -0.004 0.000 0.272 153 L C -2.095 174.783 176.870 0.013 0.000 1.187 153 L CA -0.975 53.804 54.840 -0.102 0.000 0.895 153 L CB 0.376 42.307 42.059 -0.214 0.000 1.147 153 L HN 0.581 nan 8.230 nan 0.000 0.483 154 P HA 0.157 nan 4.420 nan 0.000 0.270 154 P C 0.335 177.650 177.300 0.026 0.000 1.227 154 P CA 0.028 63.156 63.100 0.047 0.000 0.788 154 P CB 0.506 32.241 31.700 0.058 0.000 0.926 155 G N -0.271 108.539 108.800 0.017 0.000 2.986 155 G HA2 0.004 3.962 3.960 -0.004 0.000 0.213 155 G HA3 0.004 3.962 3.960 -0.004 0.000 0.213 155 G C -0.005 174.908 174.900 0.023 0.000 1.156 155 G CA 0.076 45.183 45.100 0.012 0.000 0.763 155 G HN 0.424 nan 8.290 nan 0.000 0.547 156 E N 0.305 120.525 120.200 0.035 0.000 2.289 156 E HA 0.529 4.876 4.350 -0.004 0.000 0.278 156 E C 1.252 177.896 176.600 0.074 0.000 1.032 156 E CA 0.178 56.605 56.400 0.046 0.000 0.854 156 E CB 1.614 31.338 29.700 0.039 0.000 1.046 156 E HN 0.050 nan 8.360 nan 0.000 0.409 157 A N 3.598 126.474 122.820 0.094 0.000 1.972 157 A HA -0.298 4.020 4.320 -0.004 0.000 0.219 157 A C 1.922 179.618 177.584 0.187 0.000 1.169 157 A CA 1.843 53.977 52.037 0.163 0.000 0.635 157 A CB -0.505 18.609 19.000 0.191 0.000 0.810 157 A HN 0.711 nan 8.150 nan 0.000 0.446 158 Q N 0.413 120.286 119.800 0.122 0.000 2.124 158 Q HA -0.143 4.194 4.340 -0.004 0.000 0.202 158 Q C 1.676 177.743 176.000 0.112 0.000 0.977 158 Q CA 2.053 57.919 55.803 0.106 0.000 0.850 158 Q CB -0.455 28.322 28.738 0.064 0.000 0.901 158 Q HN 0.643 nan 8.270 nan 0.000 0.429 159 K N 0.497 120.958 120.400 0.101 0.000 2.031 159 K HA 0.037 4.355 4.320 -0.004 0.000 0.205 159 K C 2.145 178.833 176.600 0.146 0.000 1.049 159 K CA 1.412 57.756 56.287 0.096 0.000 0.939 159 K CB -0.170 32.369 32.500 0.065 0.000 0.717 159 K HN 0.217 nan 8.250 nan 0.000 0.438 160 I N 1.534 122.205 120.570 0.170 0.000 2.286 160 I HA -0.280 3.888 4.170 -0.004 0.000 0.248 160 I C 2.234 178.554 176.117 0.337 0.000 1.115 160 I CA 1.407 62.831 61.300 0.206 0.000 1.392 160 I CB -0.352 37.711 38.000 0.105 0.000 1.065 160 I HN 0.224 nan 8.210 nan 0.000 0.418 161 D N 1.027 121.670 120.400 0.406 0.000 2.092 161 D HA -0.265 4.373 4.640 -0.004 0.000 0.193 161 D C 2.389 178.858 176.300 0.282 0.000 0.994 161 D CA 1.474 55.729 54.000 0.424 0.000 0.828 161 D CB -0.082 40.880 40.800 0.270 0.000 0.963 161 D HN 0.054 nan 8.370 nan 0.000 0.450 162 R N -0.508 120.097 120.500 0.175 0.000 2.091 162 R HA -0.139 4.199 4.340 -0.004 0.000 0.238 162 R C 2.326 178.716 176.300 0.151 0.000 1.136 162 R CA 1.409 57.571 56.100 0.103 0.000 0.959 162 R CB -0.204 30.140 30.300 0.074 0.000 0.856 162 R HN 0.324 nan 8.270 nan 0.000 0.437 163 M N -0.376 119.358 119.600 0.222 0.000 2.175 163 M HA -0.146 4.332 4.480 -0.004 0.000 0.264 163 M C 2.194 178.730 176.300 0.392 0.000 1.063 163 M CA 1.323 56.819 55.300 0.327 0.000 1.119 163 M CB -0.067 32.753 32.600 0.367 0.000 1.377 163 M HN 0.125 nan 8.290 nan 0.000 0.415 164 M N -0.383 119.439 119.600 0.370 0.000 2.200 164 M HA -0.127 4.351 4.480 -0.004 0.000 0.265 164 M C 1.938 178.466 176.300 0.380 0.000 1.066 164 M CA 1.565 57.113 55.300 0.414 0.000 1.127 164 M CB -1.138 31.753 32.600 0.484 0.000 1.379 164 M HN 0.315 nan 8.290 nan 0.000 0.420 165 E N 0.145 120.439 120.200 0.156 0.000 2.077 165 E HA -0.134 4.213 4.350 -0.004 0.000 0.193 165 E C 1.991 178.582 176.600 -0.015 0.000 0.989 165 E CA 1.299 57.582 56.400 -0.196 0.000 0.800 165 E CB 0.130 29.475 29.700 -0.592 0.000 0.746 165 E HN 0.430 nan 8.360 nan 0.000 0.452 166 A N 0.720 123.584 122.820 0.074 0.000 1.877 166 A HA -0.198 4.120 4.320 -0.004 0.000 0.216 166 A C 2.012 179.639 177.584 0.073 0.000 1.186 166 A CA 1.394 53.493 52.037 0.103 0.000 0.620 166 A CB -0.995 18.103 19.000 0.164 0.000 0.822 166 A HN 0.512 nan 8.150 nan 0.000 0.443 167 F N 1.273 121.174 119.950 -0.082 0.000 2.087 167 F HA -0.243 4.281 4.527 -0.004 0.000 0.299 167 F C 2.459 178.241 175.800 -0.031 0.000 1.100 167 F CA 1.650 59.501 58.000 -0.248 0.000 1.226 167 F CB -0.520 38.233 39.000 -0.411 0.000 0.983 167 F HN 0.251 nan 8.300 nan 0.000 0.479 168 A N 0.089 122.888 122.820 -0.036 0.000 1.902 168 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 168 A C 2.165 179.719 177.584 -0.050 0.000 1.181 168 A CA 1.583 53.585 52.037 -0.058 0.000 0.623 168 A CB -0.810 18.268 19.000 0.131 0.000 0.818 168 A HN 0.556 nan 8.150 nan 0.000 0.443 169 Q N -0.716 119.072 119.800 -0.020 0.000 2.061 169 Q HA -0.237 4.100 4.340 -0.004 0.000 0.204 169 Q C 2.287 178.282 176.000 -0.008 0.000 0.984 169 Q CA 2.049 57.856 55.803 0.007 0.000 0.846 169 Q CB -0.358 28.400 28.738 0.033 0.000 0.902 169 Q HN 0.634 nan 8.270 nan 0.000 0.421 170 R N 0.061 120.534 120.500 -0.046 0.000 2.066 170 R HA -0.153 4.185 4.340 -0.004 0.000 0.232 170 R C 2.125 178.429 176.300 0.007 0.000 1.131 170 R CA 1.272 57.354 56.100 -0.030 0.000 0.955 170 R CB -0.943 29.342 30.300 -0.025 0.000 0.851 170 R HN 0.268 nan 8.270 nan 0.000 0.432 171 Y N -0.151 120.024 120.300 -0.207 0.000 2.114 171 Y HA -0.342 4.206 4.550 -0.003 0.000 0.282 171 Y C 2.163 178.060 175.900 -0.006 0.000 1.165 171 Y CA 2.077 60.061 58.100 -0.193 0.000 1.148 171 Y CB -0.524 37.569 38.460 -0.613 0.000 0.972 171 Y HN 0.169 nan 8.280 nan 0.000 0.504 172 C N -0.772 118.563 119.300 0.060 0.000 2.457 172 C HA -0.102 4.356 4.460 -0.004 0.000 0.278 172 C C 2.674 177.652 174.990 -0.020 0.000 1.309 172 C CA 0.713 59.786 59.018 0.091 0.000 1.735 172 C CB -1.494 26.347 27.740 0.168 0.000 1.992 172 C HN 0.692 nan 8.230 nan 0.000 0.493 173 L N 0.854 122.059 121.223 -0.031 0.000 2.046 173 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 173 L C 2.291 179.116 176.870 -0.076 0.000 1.077 173 L CA 2.076 56.894 54.840 -0.038 0.000 0.747 173 L CB -0.926 41.117 42.059 -0.028 0.000 0.896 173 L HN 0.382 nan 8.230 nan 0.000 0.432 174 C N 0.074 119.302 119.300 -0.121 0.000 2.456 174 C HA 0.067 4.524 4.460 -0.004 0.000 0.279 174 C C 0.794 175.676 174.990 -0.181 0.000 1.427 174 C CA 0.392 59.331 59.018 -0.132 0.000 1.778 174 C CB -1.726 25.955 27.740 -0.098 0.000 1.842 174 C HN 0.632 nan 8.230 nan 0.000 0.531 175 N N -0.087 118.457 118.700 -0.260 0.000 2.687 175 N HA 0.187 4.925 4.740 -0.004 0.000 0.275 175 N C -2.948 172.491 175.510 -0.119 0.000 1.789 175 N CA -0.664 52.239 53.050 -0.244 0.000 0.806 175 N CB 0.695 38.900 38.487 -0.471 0.000 1.256 175 N HN 0.296 nan 8.380 nan 0.000 0.500 176 P HA 0.130 nan 4.420 nan 0.000 0.269 176 P C 1.039 178.335 177.300 -0.006 0.000 1.209 176 P CA 0.671 63.763 63.100 -0.014 0.000 0.776 176 P CB 0.881 32.572 31.700 -0.013 0.000 0.876 177 G N 1.249 110.061 108.800 0.020 0.000 2.196 177 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.268 177 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.268 177 G C 0.878 175.758 174.900 -0.033 0.000 0.975 177 G CA 0.354 45.459 45.100 0.008 0.000 0.648 177 G HN 0.401 nan 8.290 nan 0.000 0.538 178 V N -0.866 119.007 119.914 -0.067 0.000 2.453 178 V HA 0.239 4.357 4.120 -0.004 0.000 0.247 178 V C 1.179 176.986 176.094 -0.480 0.000 1.048 178 V CA 1.734 63.883 62.300 -0.251 0.000 1.049 178 V CB -0.355 31.325 31.823 -0.237 0.000 0.672 178 V HN 0.307 nan 8.190 nan 0.000 0.457 179 F N -0.955 119.064 119.950 0.115 0.000 2.522 179 F HA 0.432 4.956 4.527 -0.005 0.000 0.324 179 F C 1.135 176.976 175.800 0.069 0.000 1.077 179 F CA -0.796 57.260 58.000 0.094 0.000 0.944 179 F CB 1.605 40.674 39.000 0.115 0.000 1.175 179 F HN -0.232 nan 8.300 nan 0.000 0.468 180 Q N 0.507 120.460 119.800 0.255 0.000 2.230 180 Q HA 0.011 4.349 4.340 -0.004 0.000 0.202 180 Q C -0.019 176.066 176.000 0.142 0.000 0.963 180 Q CA 1.031 56.925 55.803 0.151 0.000 0.866 180 Q CB 0.172 28.978 28.738 0.113 0.000 0.931 180 Q HN 0.667 nan 8.270 nan 0.000 0.452 181 S N -2.159 113.643 115.700 0.170 0.000 2.550 181 S HA 0.198 4.666 4.470 -0.004 0.000 0.270 181 S C 0.595 175.265 174.600 0.117 0.000 1.145 181 S CA -0.299 57.973 58.200 0.120 0.000 0.852 181 S CB 1.309 64.559 63.200 0.084 0.000 1.119 181 S HN 0.179 nan 8.310 nan 0.000 0.465 182 T N -1.349 113.262 114.554 0.094 0.000 2.881 182 T HA -0.115 4.233 4.350 -0.004 0.000 0.270 182 T C 0.919 175.669 174.700 0.084 0.000 1.068 182 T CA 1.755 63.902 62.100 0.077 0.000 1.131 182 T CB -0.761 68.144 68.868 0.063 0.000 0.871 182 T HN 0.559 nan 8.240 nan 0.000 0.479 183 D N 1.407 121.866 120.400 0.099 0.000 2.117 183 D HA -0.052 4.586 4.640 -0.004 0.000 0.197 183 D C 2.385 178.711 176.300 0.044 0.000 0.987 183 D CA 1.615 55.704 54.000 0.148 0.000 0.829 183 D CB -0.798 40.068 40.800 0.110 0.000 0.961 183 D HN 0.425 nan 8.370 nan 0.000 0.460 184 T N -0.176 114.371 114.554 -0.011 0.000 2.720 184 T HA -0.190 4.158 4.350 -0.004 0.000 0.268 184 T C 2.170 176.682 174.700 -0.313 0.000 1.037 184 T CA 1.213 63.258 62.100 -0.093 0.000 1.144 184 T CB -0.633 68.246 68.868 0.018 0.000 0.864 184 T HN 0.281 nan 8.240 nan 0.000 0.444 185 C N 0.773 119.799 119.300 -0.457 0.000 2.446 185 C HA -0.051 4.407 4.460 -0.004 0.000 0.277 185 C C 2.450 177.309 174.990 -0.219 0.000 1.275 185 C CA 0.536 59.106 59.018 -0.746 0.000 1.727 185 C CB -1.436 25.957 27.740 -0.578 0.000 2.010 185 C HN 0.649 nan 8.230 nan 0.000 0.486 186 Y N 1.737 121.949 120.300 -0.146 0.000 2.114 186 Y HA -0.089 4.460 4.550 -0.002 0.000 0.284 186 Y C 2.172 178.078 175.900 0.010 0.000 1.143 186 Y CA 2.260 60.350 58.100 -0.016 0.000 1.135 186 Y CB -1.030 37.427 38.460 -0.005 0.000 0.980 186 Y HN 0.186 nan 8.280 nan 0.000 0.499 187 V N 0.616 120.260 119.914 -0.450 0.000 2.343 187 V HA -0.266 3.851 4.120 -0.004 0.000 0.247 187 V C 2.483 178.483 176.094 -0.156 0.000 1.051 187 V CA 1.847 63.883 62.300 -0.441 0.000 1.036 187 V CB -1.042 30.571 31.823 -0.350 0.000 0.654 187 V HN 0.506 nan 8.190 nan 0.000 0.451 188 L N -0.026 121.120 121.223 -0.129 0.000 2.093 188 L HA -0.078 4.260 4.340 -0.004 0.000 0.208 188 L C 2.485 179.379 176.870 0.041 0.000 1.085 188 L CA 1.989 56.803 54.840 -0.044 0.000 0.755 188 L CB -0.628 41.384 42.059 -0.078 0.000 0.904 188 L HN 0.246 nan 8.230 nan 0.000 0.435 189 S N -1.376 114.341 115.700 0.028 0.000 2.368 189 S HA -0.241 4.227 4.470 -0.004 0.000 0.225 189 S C 1.867 176.540 174.600 0.122 0.000 1.030 189 S CA 1.566 59.815 58.200 0.082 0.000 0.999 189 S CB -0.651 62.637 63.200 0.146 0.000 0.844 189 S HN 0.625 nan 8.310 nan 0.000 0.459 190 Y N 2.542 122.842 120.300 0.000 0.000 2.181 190 Y HA -0.201 4.347 4.550 -0.004 0.000 0.288 190 Y C 2.741 178.666 175.900 0.041 0.000 1.146 190 Y CA 1.556 59.662 58.100 0.010 0.000 1.164 190 Y CB -0.425 37.993 38.460 -0.070 0.000 0.982 190 Y HN 0.383 nan 8.280 nan 0.000 0.515 191 S N -1.416 114.412 115.700 0.213 0.000 2.423 191 S HA -0.133 4.335 4.470 -0.004 0.000 0.231 191 S C 1.902 176.666 174.600 0.273 0.000 1.014 191 S CA 1.256 59.587 58.200 0.218 0.000 0.965 191 S CB -0.952 62.347 63.200 0.164 0.000 0.785 191 S HN 0.220 nan 8.310 nan 0.000 0.495 192 V N 2.086 122.135 119.914 0.225 0.000 2.453 192 V HA -0.066 4.052 4.120 -0.004 0.000 0.247 192 V C 2.497 178.672 176.094 0.136 0.000 1.048 192 V CA 1.248 63.655 62.300 0.179 0.000 1.049 192 V CB -0.609 31.320 31.823 0.177 0.000 0.672 192 V HN 0.474 nan 8.190 nan 0.000 0.457 193 I N -0.487 120.134 120.570 0.085 0.000 2.226 193 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 193 I C 2.406 178.506 176.117 -0.028 0.000 1.100 193 I CA 1.864 63.181 61.300 0.029 0.000 1.374 193 I CB -1.072 36.839 38.000 -0.149 0.000 1.057 193 I HN 0.315 nan 8.210 nan 0.000 0.413 194 M N -0.153 119.404 119.600 -0.072 0.000 2.117 194 M HA -0.227 4.251 4.480 -0.004 0.000 0.262 194 M C 2.316 178.625 176.300 0.015 0.000 1.065 194 M CA 1.650 56.930 55.300 -0.033 0.000 1.114 194 M CB -0.433 32.184 32.600 0.028 0.000 1.361 194 M HN 0.187 nan 8.290 nan 0.000 0.408 195 L N 0.801 122.046 121.223 0.036 0.000 2.046 195 L HA -0.206 4.131 4.340 -0.004 0.000 0.208 195 L C 2.119 178.914 176.870 -0.124 0.000 1.077 195 L CA 1.831 56.636 54.840 -0.058 0.000 0.747 195 L CB -0.958 40.969 42.059 -0.219 0.000 0.896 195 L HN 0.372 nan 8.230 nan 0.000 0.432 196 N N -1.257 117.408 118.700 -0.058 0.000 2.069 196 N HA -0.216 4.522 4.740 -0.004 0.000 0.191 196 N C 1.572 177.102 175.510 0.033 0.000 1.031 196 N CA 2.153 55.210 53.050 0.013 0.000 0.852 196 N CB -0.018 38.555 38.487 0.143 0.000 1.018 196 N HN 0.458 nan 8.380 nan 0.000 0.423 197 T N 0.996 115.564 114.554 0.023 0.000 2.652 197 T HA -0.165 4.183 4.350 -0.004 0.000 0.267 197 T C 1.497 176.181 174.700 -0.026 0.000 1.039 197 T CA 1.277 63.384 62.100 0.011 0.000 1.153 197 T CB -0.610 68.256 68.868 -0.004 0.000 0.863 197 T HN 0.343 nan 8.240 nan 0.000 0.428 198 D N 0.926 121.297 120.400 -0.049 0.000 2.104 198 D HA -0.101 4.537 4.640 -0.004 0.000 0.194 198 D C 2.131 178.351 176.300 -0.135 0.000 0.994 198 D CA 1.095 55.058 54.000 -0.062 0.000 0.830 198 D CB -0.112 40.669 40.800 -0.033 0.000 0.959 198 D HN 0.319 nan 8.370 nan 0.000 0.452 199 L N -0.626 120.433 121.223 -0.273 0.000 2.156 199 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 199 L C 1.935 178.465 176.870 -0.567 0.000 1.095 199 L CA 0.874 55.399 54.840 -0.525 0.000 0.770 199 L CB -0.268 41.256 42.059 -0.891 0.000 0.914 199 L HN 0.180 nan 8.230 nan 0.000 0.439 200 H N -2.360 116.667 119.070 -0.071 0.000 2.893 200 H HA 0.201 4.755 4.556 -0.003 0.000 0.270 200 H C 0.201 175.508 175.328 -0.035 0.000 1.095 200 H CA -0.214 55.798 56.048 -0.059 0.000 1.186 200 H CB 0.430 30.148 29.762 -0.073 0.000 1.562 200 H HN 0.125 nan 8.280 nan 0.000 0.536 201 N N 2.762 121.493 118.700 0.052 0.000 2.414 201 N HA 0.059 4.797 4.740 -0.004 0.000 0.256 201 N C -2.013 173.505 175.510 0.013 0.000 1.029 201 N CA -1.643 51.426 53.050 0.032 0.000 0.948 201 N CB 2.046 40.545 38.487 0.019 0.000 1.102 201 N HN -0.055 nan 8.380 nan 0.000 0.496 202 P HA 0.010 nan 4.420 nan 0.000 0.228 202 P C 0.572 177.874 177.300 0.004 0.000 1.151 202 P CA 0.698 63.803 63.100 0.008 0.000 0.770 202 P CB 0.356 32.062 31.700 0.010 0.000 0.786 203 N N -0.702 118.001 118.700 0.005 0.000 2.512 203 N HA -0.021 4.716 4.740 -0.004 0.000 0.183 203 N C 0.089 175.599 175.510 0.001 0.000 1.073 203 N CA 0.601 53.653 53.050 0.003 0.000 0.911 203 N CB -0.020 38.470 38.487 0.005 0.000 0.964 203 N HN 0.086 nan 8.380 nan 0.000 0.447 204 V N 1.668 121.581 119.914 -0.003 0.000 2.348 204 V HA 0.219 4.337 4.120 -0.004 0.000 0.270 204 V C 1.425 177.514 176.094 -0.009 0.000 1.037 204 V CA -0.394 61.902 62.300 -0.006 0.000 0.872 204 V CB 2.012 33.827 31.823 -0.013 0.000 1.002 204 V HN 0.054 nan 8.190 nan 0.000 0.464 205 R N 2.174 122.671 120.500 -0.005 0.000 2.112 205 R HA 0.038 4.376 4.340 -0.004 0.000 0.216 205 R C 0.391 176.688 176.300 -0.006 0.000 1.080 205 R CA 0.539 56.636 56.100 -0.005 0.000 0.996 205 R CB 0.333 30.633 30.300 -0.001 0.000 0.902 205 R HN 0.735 nan 8.270 nan 0.000 0.449 206 D N 1.905 122.303 120.400 -0.003 0.000 2.499 206 D HA 0.064 4.702 4.640 -0.004 0.000 0.225 206 D C -0.889 175.411 176.300 0.001 0.000 1.124 206 D CA -0.223 53.778 54.000 0.001 0.000 0.938 206 D CB 0.359 41.161 40.800 0.005 0.000 1.014 206 D HN -0.225 nan 8.370 nan 0.000 0.517 207 K N 2.576 122.973 120.400 -0.005 0.000 2.350 207 K HA 0.121 4.439 4.320 -0.004 0.000 0.279 207 K C 0.677 177.289 176.600 0.020 0.000 1.027 207 K CA -0.353 55.926 56.287 -0.013 0.000 0.969 207 K CB 0.782 33.260 32.500 -0.037 0.000 0.954 207 K HN 0.502 nan 8.250 nan 0.000 0.474 208 M N 2.027 121.651 119.600 0.039 0.000 2.252 208 M HA 0.027 4.505 4.480 -0.004 0.000 0.348 208 M C 0.582 176.975 176.300 0.156 0.000 1.334 208 M CA 0.477 55.833 55.300 0.093 0.000 1.071 208 M CB 0.373 33.056 32.600 0.137 0.000 1.763 208 M HN 0.721 nan 8.290 nan 0.000 0.452 209 G N 2.929 111.783 108.800 0.090 0.000 2.535 209 G HA2 0.345 4.303 3.960 -0.004 0.000 0.303 209 G HA3 0.345 4.303 3.960 -0.004 0.000 0.303 209 G C 0.282 175.023 174.900 -0.266 0.000 1.237 209 G CA -0.837 44.280 45.100 0.028 0.000 0.986 209 G HN 0.839 nan 8.290 nan 0.000 0.494 210 L N -0.497 120.329 121.223 -0.662 0.000 2.012 210 L HA -0.073 4.265 4.340 -0.004 0.000 0.210 210 L C 2.501 179.183 176.870 -0.314 0.000 1.073 210 L CA 2.423 56.725 54.840 -0.897 0.000 0.748 210 L CB -0.533 41.151 42.059 -0.625 0.000 0.891 210 L HN 0.776 nan 8.230 nan 0.000 0.431 211 E N -0.648 119.443 120.200 -0.181 0.000 2.058 211 E HA -0.287 4.060 4.350 -0.004 0.000 0.194 211 E C 2.365 178.931 176.600 -0.058 0.000 0.997 211 E CA 1.573 57.918 56.400 -0.093 0.000 0.801 211 E CB -0.052 29.610 29.700 -0.063 0.000 0.746 211 E HN 0.477 nan 8.360 nan 0.000 0.450 212 R N -0.545 119.935 120.500 -0.033 0.000 2.075 212 R HA -0.134 4.203 4.340 -0.004 0.000 0.232 212 R C 2.216 178.544 176.300 0.047 0.000 1.126 212 R CA 1.277 57.383 56.100 0.010 0.000 0.963 212 R CB -0.312 30.010 30.300 0.036 0.000 0.858 212 R HN 0.169 nan 8.270 nan 0.000 0.435 213 F N 0.760 120.661 119.950 -0.081 0.000 2.134 213 F HA -0.185 4.339 4.527 -0.006 0.000 0.299 213 F C 1.908 177.688 175.800 -0.034 0.000 1.097 213 F CA 1.201 59.185 58.000 -0.027 0.000 1.264 213 F CB -0.351 38.664 39.000 0.024 0.000 1.001 213 F HN -0.267 nan 8.300 nan 0.000 0.479 214 V N 0.661 120.501 119.914 -0.123 0.000 2.287 214 V HA -0.336 3.782 4.120 -0.004 0.000 0.248 214 V C 2.777 178.770 176.094 -0.168 0.000 1.053 214 V CA 1.953 64.148 62.300 -0.175 0.000 1.027 214 V CB -1.723 30.050 31.823 -0.082 0.000 0.646 214 V HN 0.471 nan 8.190 nan 0.000 0.447 215 A N -0.754 122.001 122.820 -0.108 0.000 1.972 215 A HA -0.252 4.066 4.320 -0.004 0.000 0.219 215 A C 2.270 179.796 177.584 -0.096 0.000 1.169 215 A CA 2.243 54.231 52.037 -0.082 0.000 0.635 215 A CB -0.537 18.434 19.000 -0.048 0.000 0.810 215 A HN 0.541 nan 8.150 nan 0.000 0.446 216 M N -0.385 119.142 119.600 -0.121 0.000 2.229 216 M HA -0.102 4.375 4.480 -0.004 0.000 0.264 216 M C 0.800 177.007 176.300 -0.155 0.000 1.063 216 M CA 1.516 56.749 55.300 -0.111 0.000 1.114 216 M CB -0.179 32.377 32.600 -0.074 0.000 1.387 216 M HN 0.354 nan 8.290 nan 0.000 0.420 217 N N 0.546 119.099 118.700 -0.245 0.000 2.336 217 N HA 0.056 4.794 4.740 -0.004 0.000 0.189 217 N C -0.311 175.119 175.510 -0.134 0.000 1.113 217 N CA 0.094 53.012 53.050 -0.219 0.000 0.858 217 N CB 0.042 38.328 38.487 -0.335 0.000 0.970 217 N HN 0.364 nan 8.380 nan 0.000 0.471 218 R N 0.185 120.619 120.500 -0.110 0.000 2.538 218 R HA 0.056 4.394 4.340 -0.004 0.000 0.282 218 R C 1.144 177.410 176.300 -0.055 0.000 1.009 218 R CA 1.003 57.060 56.100 -0.071 0.000 1.063 218 R CB 0.189 30.454 30.300 -0.058 0.000 0.945 218 R HN 0.277 nan 8.270 nan 0.000 0.414 219 G N 2.790 111.566 108.800 -0.040 0.000 2.225 219 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.254 219 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.254 219 G C 0.715 175.597 174.900 -0.030 0.000 0.988 219 G CA 0.467 45.549 45.100 -0.030 0.000 0.625 219 G HN 0.740 nan 8.290 nan 0.000 0.527 220 I N -1.353 119.192 120.570 -0.041 0.000 3.111 220 I HA 0.289 4.457 4.170 -0.004 0.000 0.272 220 I C 0.955 177.062 176.117 -0.017 0.000 1.268 220 I CA 0.868 62.141 61.300 -0.045 0.000 1.467 220 I CB -0.041 37.915 38.000 -0.075 0.000 1.087 220 I HN 0.084 nan 8.210 nan 0.000 0.467 221 N N 3.226 121.929 118.700 0.005 0.000 3.050 221 N HA -0.014 4.724 4.740 -0.004 0.000 0.289 221 N C -0.264 175.264 175.510 0.031 0.000 1.209 221 N CA 0.169 53.241 53.050 0.038 0.000 1.154 221 N CB -0.504 38.016 38.487 0.056 0.000 1.444 221 N HN 0.211 nan 8.380 nan 0.000 0.529 222 E N 0.646 120.861 120.200 0.024 0.000 2.360 222 E HA -0.239 4.109 4.350 -0.004 0.000 0.238 222 E C 0.870 177.478 176.600 0.013 0.000 1.186 222 E CA 1.033 57.446 56.400 0.023 0.000 0.719 222 E CB -1.686 28.034 29.700 0.034 0.000 1.236 222 E HN 0.820 nan 8.360 nan 0.000 0.386 223 G N -2.084 106.718 108.800 0.004 0.000 2.217 223 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.246 223 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.246 223 G C 0.578 175.477 174.900 -0.002 0.000 0.990 223 G CA 0.491 45.590 45.100 -0.001 0.000 0.627 223 G HN 0.885 nan 8.290 nan 0.000 0.522 224 G N -0.847 107.955 108.800 0.004 0.000 2.971 224 G HA2 0.593 4.551 3.960 -0.004 0.000 0.235 224 G HA3 0.593 4.551 3.960 -0.004 0.000 0.235 224 G C -1.359 173.541 174.900 0.001 0.000 1.351 224 G CA 0.009 45.111 45.100 0.003 0.000 1.039 224 G HN 0.139 nan 8.290 nan 0.000 0.563 225 D N -0.488 119.914 120.400 0.002 0.000 2.252 225 D HA 0.506 5.144 4.640 -0.004 0.000 0.245 225 D C 0.180 176.489 176.300 0.015 0.000 1.009 225 D CA -0.263 53.736 54.000 -0.003 0.000 0.870 225 D CB 2.107 42.901 40.800 -0.012 0.000 1.251 225 D HN 0.117 nan 8.370 nan 0.000 0.460 226 L N 1.691 122.925 121.223 0.018 0.000 2.456 226 L HA 0.363 4.701 4.340 -0.004 0.000 0.257 226 L C -1.870 175.015 176.870 0.026 0.000 1.162 226 L CA -1.586 53.280 54.840 0.044 0.000 0.808 226 L CB 0.115 42.218 42.059 0.074 0.000 1.136 226 L HN 0.140 nan 8.230 nan 0.000 0.466 227 P HA 0.027 nan 4.420 nan 0.000 0.271 227 P C 0.159 177.475 177.300 0.027 0.000 1.218 227 P CA -0.212 62.902 63.100 0.024 0.000 0.780 227 P CB 0.688 32.402 31.700 0.023 0.000 0.901 228 E N 1.435 121.646 120.200 0.018 0.000 2.110 228 E HA -0.261 4.087 4.350 -0.004 0.000 0.193 228 E C 1.490 178.115 176.600 0.042 0.000 0.988 228 E CA 1.091 57.504 56.400 0.021 0.000 0.804 228 E CB 0.016 29.721 29.700 0.007 0.000 0.745 228 E HN 0.403 nan 8.360 nan 0.000 0.458 229 E N 0.501 120.724 120.200 0.038 0.000 2.153 229 E HA -0.152 4.196 4.350 -0.004 0.000 0.194 229 E C 1.960 178.601 176.600 0.067 0.000 0.988 229 E CA 0.719 57.147 56.400 0.047 0.000 0.811 229 E CB -0.228 29.492 29.700 0.034 0.000 0.746 229 E HN 0.398 nan 8.360 nan 0.000 0.466 230 L N -0.331 120.934 121.223 0.070 0.000 2.056 230 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 230 L C 2.078 179.034 176.870 0.144 0.000 1.078 230 L CA 1.132 56.027 54.840 0.091 0.000 0.749 230 L CB -0.112 41.997 42.059 0.082 0.000 0.901 230 L HN 0.215 nan 8.230 nan 0.000 0.433 231 L N -0.468 120.847 121.223 0.154 0.000 2.093 231 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 231 L C 2.786 179.855 176.870 0.332 0.000 1.085 231 L CA 1.285 56.283 54.840 0.264 0.000 0.755 231 L CB -0.559 41.581 42.059 0.135 0.000 0.904 231 L HN 0.324 nan 8.230 nan 0.000 0.435 232 R N 0.479 121.098 120.500 0.198 0.000 2.081 232 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 232 R C 2.056 178.461 176.300 0.174 0.000 1.131 232 R CA 1.606 57.811 56.100 0.174 0.000 0.960 232 R CB -0.076 30.280 30.300 0.094 0.000 0.856 232 R HN 0.347 nan 8.270 nan 0.000 0.436 233 N N 0.580 119.359 118.700 0.130 0.000 2.244 233 N HA -0.117 4.621 4.740 -0.004 0.000 0.183 233 N C 1.779 177.334 175.510 0.075 0.000 1.016 233 N CA 1.036 54.139 53.050 0.089 0.000 0.866 233 N CB -0.097 38.433 38.487 0.070 0.000 0.980 233 N HN 0.279 nan 8.380 nan 0.000 0.430 234 L N -0.484 120.809 121.223 0.118 0.000 2.027 234 L HA -0.173 4.165 4.340 -0.004 0.000 0.206 234 L C 2.307 179.141 176.870 -0.061 0.000 1.074 234 L CA 1.085 55.967 54.840 0.069 0.000 0.745 234 L CB -0.535 41.642 42.059 0.196 0.000 0.898 234 L HN 0.123 nan 8.230 nan 0.000 0.433 235 Y N 1.300 121.505 120.300 -0.160 0.000 2.097 235 Y HA -0.327 4.224 4.550 0.002 0.000 0.282 235 Y C 2.345 178.119 175.900 -0.209 0.000 1.152 235 Y CA 1.997 59.892 58.100 -0.343 0.000 1.136 235 Y CB -0.209 38.122 38.460 -0.215 0.000 0.975 235 Y HN 0.233 nan 8.280 nan 0.000 0.498 236 D N -0.812 119.568 120.400 -0.033 0.000 2.117 236 D HA -0.193 4.445 4.640 -0.004 0.000 0.197 236 D C 2.418 178.624 176.300 -0.157 0.000 0.987 236 D CA 1.543 55.490 54.000 -0.088 0.000 0.829 236 D CB -0.601 40.214 40.800 0.025 0.000 0.961 236 D HN 0.368 nan 8.370 nan 0.000 0.460 237 S N -0.093 115.525 115.700 -0.136 0.000 2.356 237 S HA -0.108 4.360 4.470 -0.004 0.000 0.223 237 S C 1.964 176.425 174.600 -0.231 0.000 1.032 237 S CA 0.571 58.683 58.200 -0.147 0.000 1.005 237 S CB -0.090 63.043 63.200 -0.111 0.000 0.867 237 S HN 0.050 nan 8.310 nan 0.000 0.449 238 I N 1.878 122.261 120.570 -0.312 0.000 2.226 238 I HA -0.082 4.086 4.170 -0.004 0.000 0.245 238 I C 2.645 178.644 176.117 -0.197 0.000 1.100 238 I CA 1.321 62.403 61.300 -0.362 0.000 1.374 238 I CB -1.417 36.319 38.000 -0.439 0.000 1.057 238 I HN 0.409 nan 8.210 nan 0.000 0.413 239 R N 1.312 121.607 120.500 -0.341 0.000 2.091 239 R HA -0.184 4.154 4.340 -0.004 0.000 0.238 239 R C 1.734 177.994 176.300 -0.067 0.000 1.136 239 R CA 2.193 58.131 56.100 -0.270 0.000 0.959 239 R CB -0.127 29.876 30.300 -0.494 0.000 0.856 239 R HN 0.454 nan 8.270 nan 0.000 0.437 240 N N -0.507 118.119 118.700 -0.124 0.000 2.422 240 N HA -0.044 4.694 4.740 -0.004 0.000 0.181 240 N C -0.391 175.042 175.510 -0.128 0.000 1.080 240 N CA 0.304 53.296 53.050 -0.095 0.000 0.893 240 N CB 0.585 39.021 38.487 -0.084 0.000 0.973 240 N HN 0.203 nan 8.380 nan 0.000 0.456 241 E N 0.748 120.839 120.200 -0.181 0.000 2.528 241 E HA 0.226 4.574 4.350 -0.004 0.000 0.277 241 E C -2.828 173.567 176.600 -0.341 0.000 0.980 241 E CA -2.128 54.135 56.400 -0.229 0.000 0.796 241 E CB 1.307 30.899 29.700 -0.180 0.000 1.427 241 E HN -0.107 nan 8.360 nan 0.000 0.394 242 P HA 0.062 nan 4.420 nan 0.000 0.271 242 P C -0.504 176.611 177.300 -0.308 0.000 1.233 242 P CA -0.158 62.612 63.100 -0.550 0.000 0.789 242 P CB 0.337 31.583 31.700 -0.756 0.000 0.951 243 F N 0.254 120.131 119.950 -0.121 0.000 2.602 243 F HA 0.041 4.567 4.527 -0.003 0.000 0.385 243 F C 1.673 177.440 175.800 -0.055 0.000 1.063 243 F CA 0.552 58.507 58.000 -0.074 0.000 1.233 243 F CB -0.405 38.560 39.000 -0.059 0.000 1.067 243 F HN 0.126 nan 8.300 nan 0.000 0.564 244 K N 3.735 124.249 120.400 0.189 0.000 2.401 244 K HA 0.146 4.463 4.320 -0.004 0.000 0.278 244 K C -0.348 176.407 176.600 0.259 0.000 1.018 244 K CA -0.574 55.802 56.287 0.149 0.000 0.981 244 K CB 0.406 32.934 32.500 0.048 0.000 0.933 244 K HN 0.329 nan 8.250 nan 0.000 0.477 245 I N 6.810 127.493 120.570 0.189 0.000 2.452 245 I HA 0.099 4.267 4.170 -0.004 0.000 0.287 245 I C -1.617 174.614 176.117 0.189 0.000 1.079 245 I CA -2.484 58.896 61.300 0.134 0.000 1.387 245 I CB -0.243 37.796 38.000 0.064 0.000 1.404 245 I HN 0.550 nan 8.210 nan 0.000 0.522 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 62.858 63.100 -0.403 0.000 0.800 246 P CB 0.000 31.325 31.700 -0.625 0.000 0.726