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 1h6p_1_A DATA FIRST_RESID 43 DATA SEQUENCE AGEARLEEAV NRWVLKFYFH EALRAFRGSR YGDFRQIRDI MQALLVRPLG DATA SEQUENCE XXXXVSRLLR VMQCLSRIEE GENLXXSFDM EAELTPLESA INVLEMIKTE DATA SEQUENCE FTLTEAVVES SRKLVKEAAV IICIKNKEFE KASKILKKHM XXXXXXXXXR DATA SEQUENCE NDLLNIIREK NLAHPVIQNF SYETFQQKML RFLESHLDDA EPYLLTMAKK DATA SEQUENCE ALK 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.571 177.584 -0.022 0.000 1.274 43 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 43 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 44 G N 0.384 109.172 108.800 -0.021 0.000 2.422 44 G HA2 -0.001 3.929 3.960 -0.050 0.000 0.218 44 G HA3 -0.001 3.929 3.960 -0.050 0.000 0.218 44 G C 1.053 175.936 174.900 -0.028 0.000 1.140 44 G CA 1.648 46.734 45.100 -0.024 0.000 0.775 44 G HN 0.530 nan 8.290 nan 0.000 0.545 45 E N 0.942 121.129 120.200 -0.022 0.000 2.106 45 E HA 0.099 4.419 4.350 -0.050 0.000 0.192 45 E C 2.729 179.311 176.600 -0.030 0.000 0.984 45 E CA 1.034 57.421 56.400 -0.022 0.000 0.806 45 E CB -0.436 29.255 29.700 -0.014 0.000 0.750 45 E HN 0.359 nan 8.360 nan 0.000 0.458 46 A N 0.926 123.728 122.820 -0.030 0.000 1.969 46 A HA -0.122 4.168 4.320 -0.050 0.000 0.218 46 A C 2.438 179.992 177.584 -0.050 0.000 1.169 46 A CA 2.148 54.164 52.037 -0.034 0.000 0.635 46 A CB -0.838 18.145 19.000 -0.028 0.000 0.810 46 A HN 0.261 nan 8.150 nan 0.000 0.445 47 R N -0.083 120.385 120.500 -0.054 0.000 2.090 47 R HA 0.193 4.503 4.340 -0.050 0.000 0.228 47 R C 2.075 178.314 176.300 -0.102 0.000 1.110 47 R CA 1.406 57.463 56.100 -0.072 0.000 0.973 47 R CB -1.399 28.863 30.300 -0.063 0.000 0.869 47 R HN 0.563 nan 8.270 nan 0.000 0.440 48 L N 0.047 121.217 121.223 -0.088 0.000 2.056 48 L HA -0.133 4.177 4.340 -0.050 0.000 0.207 48 L C 2.876 179.669 176.870 -0.129 0.000 1.078 48 L CA 1.914 56.688 54.840 -0.110 0.000 0.749 48 L CB -0.366 41.655 42.059 -0.063 0.000 0.901 48 L HN 0.544 nan 8.230 nan 0.000 0.433 49 E N 0.374 120.523 120.200 -0.085 0.000 2.110 49 E HA -0.253 4.067 4.350 -0.050 0.000 0.193 49 E C 1.961 178.503 176.600 -0.096 0.000 0.988 49 E CA 1.300 57.659 56.400 -0.069 0.000 0.804 49 E CB 0.130 29.807 29.700 -0.039 0.000 0.745 49 E HN 0.505 nan 8.360 nan 0.000 0.458 50 E N -0.034 120.099 120.200 -0.110 0.000 2.072 50 E HA -0.163 4.157 4.350 -0.050 0.000 0.191 50 E C 1.996 178.474 176.600 -0.203 0.000 0.985 50 E CA 0.870 57.198 56.400 -0.120 0.000 0.801 50 E CB -0.094 29.546 29.700 -0.101 0.000 0.750 50 E HN 0.327 nan 8.360 nan 0.000 0.452 51 A N 0.815 123.455 122.820 -0.301 0.000 1.902 51 A HA -0.154 4.136 4.320 -0.050 0.000 0.217 51 A C 2.477 179.591 177.584 -0.784 0.000 1.181 51 A CA 1.258 52.957 52.037 -0.563 0.000 0.623 51 A CB -0.630 17.997 19.000 -0.621 0.000 0.818 51 A HN 0.120 nan 8.150 nan 0.000 0.443 52 V N 0.780 120.401 119.914 -0.488 0.000 2.307 52 V HA -0.300 3.791 4.120 -0.050 0.000 0.245 52 V C 2.126 178.201 176.094 -0.032 0.000 1.045 52 V CA 2.184 64.354 62.300 -0.217 0.000 1.024 52 V CB -1.298 30.513 31.823 -0.018 0.000 0.651 52 V HN 0.642 nan 8.190 nan 0.000 0.449 53 N N -0.140 118.533 118.700 -0.045 0.000 2.137 53 N HA -0.233 4.477 4.740 -0.050 0.000 0.190 53 N C 2.062 177.607 175.510 0.059 0.000 1.017 53 N CA 1.394 54.461 53.050 0.028 0.000 0.859 53 N CB -0.195 38.291 38.487 -0.003 0.000 1.002 53 N HN 0.443 nan 8.380 nan 0.000 0.428 54 R N -0.138 120.347 120.500 -0.025 0.000 2.075 54 R HA -0.081 4.229 4.340 -0.050 0.000 0.232 54 R C 1.825 178.251 176.300 0.210 0.000 1.126 54 R CA 1.057 57.176 56.100 0.031 0.000 0.963 54 R CB -0.103 30.155 30.300 -0.070 0.000 0.858 54 R HN 0.366 nan 8.270 nan 0.000 0.435 55 W N 0.202 121.566 121.300 0.106 0.000 2.355 55 W HA -0.103 4.527 4.660 -0.049 0.000 0.309 55 W C 2.072 178.689 176.519 0.163 0.000 1.206 55 W CA 0.413 57.845 57.345 0.145 0.000 1.284 55 W CB -1.068 28.493 29.460 0.169 0.000 1.145 55 W HN -0.114 nan 8.180 nan 0.000 0.502 56 V N 0.575 120.731 119.914 0.403 0.000 2.295 56 V HA -0.297 3.793 4.120 -0.050 0.000 0.246 56 V C 2.281 178.629 176.094 0.424 0.000 1.049 56 V CA 1.814 64.332 62.300 0.364 0.000 1.024 56 V CB -1.377 30.654 31.823 0.346 0.000 0.648 56 V HN 0.050 nan 8.190 nan 0.000 0.447 57 L N 0.092 121.515 121.223 0.335 0.000 2.042 57 L HA -0.195 4.115 4.340 -0.050 0.000 0.210 57 L C 2.419 179.477 176.870 0.314 0.000 1.076 57 L CA 2.028 57.047 54.840 0.298 0.000 0.749 57 L CB -0.628 41.534 42.059 0.172 0.000 0.893 57 L HN 0.233 nan 8.230 nan 0.000 0.432 58 K N -1.587 118.992 120.400 0.298 0.000 2.097 58 K HA -0.178 4.112 4.320 -0.050 0.000 0.205 58 K C 2.056 178.840 176.600 0.307 0.000 1.050 58 K CA 1.563 58.039 56.287 0.316 0.000 0.938 58 K CB -0.417 32.256 32.500 0.287 0.000 0.718 58 K HN 0.277 nan 8.250 nan 0.000 0.442 59 F N 0.915 120.931 119.950 0.109 0.000 2.075 59 F HA -0.243 4.257 4.527 -0.044 0.000 0.297 59 F C 1.815 177.585 175.800 -0.051 0.000 1.113 59 F CA 1.497 59.458 58.000 -0.065 0.000 1.218 59 F CB -0.531 38.301 39.000 -0.280 0.000 0.984 59 F HN -0.018 nan 8.300 nan 0.000 0.472 60 Y N -1.357 119.012 120.300 0.115 0.000 2.333 60 Y HA -0.241 4.278 4.550 -0.052 0.000 0.290 60 Y C 2.314 178.239 175.900 0.041 0.000 1.144 60 Y CA 1.309 59.409 58.100 -0.001 0.000 1.228 60 Y CB -0.672 37.875 38.460 0.144 0.000 0.985 60 Y HN 0.229 nan 8.280 nan 0.000 0.542 61 F N 0.250 120.267 119.950 0.112 0.000 2.102 61 F HA -0.270 4.234 4.527 -0.038 0.000 0.298 61 F C 2.744 178.572 175.800 0.048 0.000 1.105 61 F CA 1.949 60.005 58.000 0.092 0.000 1.239 61 F CB -0.914 38.149 39.000 0.106 0.000 0.991 61 F HN 0.176 nan 8.300 nan 0.000 0.474 62 H N 0.267 119.224 119.070 -0.188 0.000 2.352 62 H HA -0.124 4.406 4.556 -0.043 0.000 0.299 62 H C 1.831 176.969 175.328 -0.318 0.000 1.097 62 H CA 1.939 57.801 56.048 -0.310 0.000 1.311 62 H CB -0.001 29.626 29.762 -0.224 0.000 1.377 62 H HN 0.259 nan 8.280 nan 0.000 0.504 63 E N 0.511 120.557 120.200 -0.257 0.000 2.152 63 E HA -0.042 4.278 4.350 -0.050 0.000 0.192 63 E C 2.361 178.910 176.600 -0.085 0.000 0.983 63 E CA 0.779 57.051 56.400 -0.213 0.000 0.818 63 E CB -0.342 29.198 29.700 -0.266 0.000 0.758 63 E HN 0.561 nan 8.360 nan 0.000 0.467 64 A N 1.183 123.985 122.820 -0.029 0.000 1.902 64 A HA -0.119 4.171 4.320 -0.050 0.000 0.217 64 A C 2.352 180.051 177.584 0.191 0.000 1.181 64 A CA 0.978 53.098 52.037 0.137 0.000 0.623 64 A CB -0.640 18.442 19.000 0.137 0.000 0.818 64 A HN 0.180 nan 8.150 nan 0.000 0.443 65 L N -1.295 119.854 121.223 -0.124 0.000 2.093 65 L HA -0.137 4.173 4.340 -0.050 0.000 0.208 65 L C 2.783 179.577 176.870 -0.126 0.000 1.085 65 L CA 1.624 56.350 54.840 -0.190 0.000 0.755 65 L CB -0.461 41.323 42.059 -0.459 0.000 0.904 65 L HN 0.443 nan 8.230 nan 0.000 0.435 66 R N 0.355 120.726 120.500 -0.214 0.000 2.081 66 R HA -0.158 4.152 4.340 -0.050 0.000 0.235 66 R C 2.375 178.637 176.300 -0.064 0.000 1.131 66 R CA 1.410 57.404 56.100 -0.176 0.000 0.960 66 R CB -0.212 29.951 30.300 -0.228 0.000 0.856 66 R HN 0.325 nan 8.270 nan 0.000 0.436 67 A N 0.266 123.090 122.820 0.007 0.000 1.877 67 A HA -0.195 4.095 4.320 -0.050 0.000 0.216 67 A C 2.036 179.617 177.584 -0.006 0.000 1.186 67 A CA 1.318 53.374 52.037 0.032 0.000 0.620 67 A CB -0.841 18.243 19.000 0.141 0.000 0.822 67 A HN 0.494 nan 8.150 nan 0.000 0.443 68 F N 0.074 119.999 119.950 -0.041 0.000 2.134 68 F HA -0.157 4.334 4.527 -0.060 0.000 0.299 68 F C 2.485 178.185 175.800 -0.166 0.000 1.097 68 F CA 1.987 59.908 58.000 -0.131 0.000 1.264 68 F CB -0.087 38.788 39.000 -0.207 0.000 1.001 68 F HN 0.143 nan 8.300 nan 0.000 0.479 69 R N -0.170 120.391 120.500 0.102 0.000 2.152 69 R HA -0.092 4.219 4.340 -0.050 0.000 0.232 69 R C 1.864 178.110 176.300 -0.090 0.000 1.117 69 R CA 1.199 57.306 56.100 0.012 0.000 0.981 69 R CB -0.712 29.565 30.300 -0.038 0.000 0.870 69 R HN 0.386 nan 8.270 nan 0.000 0.451 70 G N -1.424 107.290 108.800 -0.143 0.000 3.284 70 G HA2 0.020 3.950 3.960 -0.050 0.000 0.236 70 G HA3 0.020 3.950 3.960 -0.050 0.000 0.236 70 G C 0.133 174.851 174.900 -0.304 0.000 1.158 70 G CA 0.228 45.222 45.100 -0.176 0.000 0.774 70 G HN 0.218 nan 8.290 nan 0.000 0.545 71 S N -0.960 114.435 115.700 -0.508 0.000 3.445 71 S HA -0.187 4.253 4.470 -0.050 0.000 0.319 71 S C 0.949 174.930 174.600 -1.031 0.000 1.209 71 S CA 0.663 58.268 58.200 -0.991 0.000 0.934 71 S CB -0.958 61.919 63.200 -0.539 0.000 0.999 71 S HN 0.687 nan 8.310 nan 0.000 0.582 72 R N 0.409 120.518 120.500 -0.651 0.000 3.657 72 R HA 0.257 4.567 4.340 -0.050 0.000 0.220 72 R C 0.633 176.772 176.300 -0.269 0.000 1.548 72 R CA -0.192 55.693 56.100 -0.358 0.000 1.465 72 R CB -0.179 30.025 30.300 -0.159 0.000 1.330 72 R HN 0.533 nan 8.270 nan 0.000 0.707 73 Y N -0.269 119.986 120.300 -0.074 0.000 2.352 73 Y HA -0.143 4.385 4.550 -0.037 0.000 0.292 73 Y C 2.430 178.402 175.900 0.119 0.000 1.136 73 Y CA 0.683 58.775 58.100 -0.014 0.000 1.227 73 Y CB 0.125 38.517 38.460 -0.113 0.000 0.991 73 Y HN 0.558 nan 8.280 nan 0.000 0.545 74 G N 0.134 109.034 108.800 0.166 0.000 2.404 74 G HA2 -0.229 3.702 3.960 -0.050 0.000 0.215 74 G HA3 -0.229 3.702 3.960 -0.050 0.000 0.215 74 G C 1.221 176.190 174.900 0.116 0.000 1.174 74 G CA 1.278 46.453 45.100 0.125 0.000 0.780 74 G HN 0.272 nan 8.290 nan 0.000 0.537 75 D N 0.110 120.568 120.400 0.097 0.000 2.117 75 D HA -0.097 4.513 4.640 -0.050 0.000 0.198 75 D C 1.988 178.367 176.300 0.130 0.000 0.982 75 D CA 0.489 54.541 54.000 0.087 0.000 0.828 75 D CB -0.391 40.447 40.800 0.063 0.000 0.967 75 D HN 0.290 nan 8.370 nan 0.000 0.464 76 F N 2.422 122.417 119.950 0.075 0.000 2.065 76 F HA -0.217 4.283 4.527 -0.045 0.000 0.298 76 F C 2.324 178.202 175.800 0.131 0.000 1.112 76 F CA 1.619 59.703 58.000 0.138 0.000 1.212 76 F CB -0.067 39.085 39.000 0.253 0.000 0.975 76 F HN -0.208 nan 8.300 nan 0.000 0.476 77 R N -0.030 120.539 120.500 0.115 0.000 2.091 77 R HA -0.199 4.112 4.340 -0.050 0.000 0.238 77 R C 2.266 178.511 176.300 -0.092 0.000 1.136 77 R CA 2.036 58.130 56.100 -0.011 0.000 0.959 77 R CB -0.679 29.694 30.300 0.123 0.000 0.856 77 R HN 0.510 nan 8.270 nan 0.000 0.437 78 Q N 0.201 119.978 119.800 -0.038 0.000 2.119 78 Q HA -0.094 4.216 4.340 -0.050 0.000 0.201 78 Q C 2.213 178.151 176.000 -0.103 0.000 0.972 78 Q CA 1.148 56.920 55.803 -0.051 0.000 0.847 78 Q CB -0.046 28.684 28.738 -0.013 0.000 0.903 78 Q HN 0.400 nan 8.270 nan 0.000 0.433 79 I N 0.453 120.958 120.570 -0.109 0.000 2.252 79 I HA -0.238 3.902 4.170 -0.050 0.000 0.245 79 I C 2.666 178.673 176.117 -0.183 0.000 1.102 79 I CA 0.730 61.958 61.300 -0.120 0.000 1.385 79 I CB -0.292 37.705 38.000 -0.005 0.000 1.064 79 I HN 0.150 nan 8.210 nan 0.000 0.414 80 R N 1.271 121.588 120.500 -0.305 0.000 2.105 80 R HA -0.203 4.107 4.340 -0.050 0.000 0.239 80 R C 1.537 177.740 176.300 -0.161 0.000 1.135 80 R CA 1.938 57.855 56.100 -0.305 0.000 0.967 80 R CB -0.506 29.464 30.300 -0.550 0.000 0.861 80 R HN 0.357 nan 8.270 nan 0.000 0.442 81 D N 0.325 120.640 120.400 -0.141 0.000 2.178 81 D HA -0.100 4.510 4.640 -0.050 0.000 0.202 81 D C 2.023 178.263 176.300 -0.100 0.000 0.974 81 D CA 0.891 54.837 54.000 -0.091 0.000 0.841 81 D CB -0.155 40.603 40.800 -0.069 0.000 0.953 81 D HN 0.324 nan 8.370 nan 0.000 0.478 82 I N 0.492 120.970 120.570 -0.153 0.000 2.179 82 I HA -0.247 3.893 4.170 -0.050 0.000 0.242 82 I C 2.448 178.487 176.117 -0.130 0.000 1.088 82 I CA 0.885 62.064 61.300 -0.202 0.000 1.357 82 I CB -0.186 37.547 38.000 -0.446 0.000 1.051 82 I HN -0.065 nan 8.210 nan 0.000 0.409 83 M N -0.282 119.263 119.600 -0.092 0.000 2.159 83 M HA -0.251 4.199 4.480 -0.050 0.000 0.263 83 M C 2.355 178.654 176.300 -0.002 0.000 1.063 83 M CA 1.649 56.949 55.300 0.000 0.000 1.110 83 M CB -0.380 32.248 32.600 0.047 0.000 1.374 83 M HN 0.162 nan 8.290 nan 0.000 0.411 84 Q N 0.687 120.473 119.800 -0.023 0.000 2.124 84 Q HA -0.070 4.240 4.340 -0.050 0.000 0.202 84 Q C 1.963 177.957 176.000 -0.010 0.000 0.977 84 Q CA 2.222 58.017 55.803 -0.013 0.000 0.850 84 Q CB -0.333 28.394 28.738 -0.019 0.000 0.901 84 Q HN 0.487 nan 8.270 nan 0.000 0.429 85 A N -0.251 122.557 122.820 -0.021 0.000 1.969 85 A HA -0.073 4.217 4.320 -0.050 0.000 0.218 85 A C 2.074 179.657 177.584 -0.002 0.000 1.169 85 A CA 1.067 53.096 52.037 -0.014 0.000 0.635 85 A CB -0.589 18.396 19.000 -0.025 0.000 0.810 85 A HN 0.442 nan 8.150 nan 0.000 0.445 86 L N -0.518 120.708 121.223 0.005 0.000 2.093 86 L HA -0.100 4.210 4.340 -0.050 0.000 0.208 86 L C 2.239 179.122 176.870 0.022 0.000 1.085 86 L CA 0.737 55.593 54.840 0.027 0.000 0.755 86 L CB -0.334 41.761 42.059 0.060 0.000 0.904 86 L HN 0.371 nan 8.230 nan 0.000 0.435 87 L N -0.414 120.818 121.223 0.016 0.000 2.353 87 L HA -0.152 4.158 4.340 -0.050 0.000 0.220 87 L C 2.348 179.220 176.870 0.004 0.000 1.133 87 L CA 0.735 55.581 54.840 0.009 0.000 0.798 87 L CB -0.617 41.446 42.059 0.007 0.000 0.922 87 L HN 0.299 nan 8.230 nan 0.000 0.445 88 V N -3.522 116.395 119.914 0.004 0.000 3.129 88 V HA 0.064 4.154 4.120 -0.050 0.000 0.259 88 V C 1.486 177.580 176.094 -0.000 0.000 1.116 88 V CA 0.199 62.499 62.300 0.001 0.000 1.127 88 V CB -0.489 31.335 31.823 0.001 0.000 0.742 88 V HN 0.205 nan 8.190 nan 0.000 0.474 89 R N 1.983 122.484 120.500 0.002 0.000 2.560 89 R HA 0.403 4.714 4.340 -0.050 0.000 0.270 89 R C -2.407 173.889 176.300 -0.006 0.000 1.074 89 R CA -2.026 54.074 56.100 -0.001 0.000 1.140 89 R CB -0.174 30.129 30.300 0.005 0.000 1.073 89 R HN 0.295 nan 8.270 nan 0.000 0.527 90 P HA 0.052 nan 4.420 nan 0.000 0.267 90 P C -0.070 177.214 177.300 -0.027 0.000 1.205 90 P CA 0.242 63.330 63.100 -0.021 0.000 0.765 90 P CB 0.570 32.255 31.700 -0.025 0.000 0.828 91 L N 2.159 123.365 121.223 -0.029 0.000 2.910 91 L HA 0.296 4.607 4.340 -0.050 0.000 0.252 91 L C 1.291 178.131 176.870 -0.049 0.000 1.195 91 L CA -0.065 54.754 54.840 -0.035 0.000 1.003 91 L CB -0.308 41.737 42.059 -0.023 0.000 1.328 91 L HN 0.692 nan 8.230 nan 0.000 0.540 98 S N -0.232 115.404 115.700 -0.107 0.000 2.453 98 S HA 0.003 4.443 4.470 -0.050 0.000 0.231 98 S C 1.576 176.128 174.600 -0.080 0.000 1.005 98 S CA 1.574 59.723 58.200 -0.085 0.000 0.949 98 S CB -0.385 62.766 63.200 -0.081 0.000 0.774 98 S HN 0.785 nan 8.310 nan 0.000 0.510 99 R N 1.041 121.453 120.500 -0.146 0.000 2.062 99 R HA 0.161 4.471 4.340 -0.050 0.000 0.226 99 R C 2.400 178.716 176.300 0.027 0.000 1.125 99 R CA 0.829 56.880 56.100 -0.081 0.000 0.966 99 R CB -0.698 29.428 30.300 -0.291 0.000 0.861 99 R HN 0.313 nan 8.270 nan 0.000 0.433 100 L N 1.726 122.804 121.223 -0.241 0.000 2.081 100 L HA -0.214 4.096 4.340 -0.050 0.000 0.212 100 L C 2.721 179.361 176.870 -0.383 0.000 1.080 100 L CA 1.497 55.914 54.840 -0.705 0.000 0.754 100 L CB -0.532 41.002 42.059 -0.874 0.000 0.893 100 L HN 0.231 nan 8.230 nan 0.000 0.433 101 L N -1.122 120.003 121.223 -0.163 0.000 2.027 101 L HA -0.167 4.144 4.340 -0.050 0.000 0.206 101 L C 2.808 179.698 176.870 0.035 0.000 1.074 101 L CA 2.083 56.894 54.840 -0.048 0.000 0.745 101 L CB -1.553 40.489 42.059 -0.028 0.000 0.898 101 L HN 0.306 nan 8.230 nan 0.000 0.433 102 R N -0.137 120.415 120.500 0.086 0.000 2.092 102 R HA -0.048 4.262 4.340 -0.050 0.000 0.231 102 R C 2.273 178.642 176.300 0.114 0.000 1.119 102 R CA 1.372 57.549 56.100 0.127 0.000 0.970 102 R CB -1.044 29.392 30.300 0.227 0.000 0.864 102 R HN 0.566 nan 8.270 nan 0.000 0.440 103 V N 1.306 121.308 119.914 0.147 0.000 2.295 103 V HA -0.253 3.838 4.120 -0.050 0.000 0.246 103 V C 2.527 178.728 176.094 0.179 0.000 1.049 103 V CA 1.543 63.935 62.300 0.153 0.000 1.024 103 V CB -0.411 31.595 31.823 0.304 0.000 0.648 103 V HN 0.167 nan 8.190 nan 0.000 0.447 104 M N -0.617 119.131 119.600 0.247 0.000 2.149 104 M HA -0.232 4.218 4.480 -0.050 0.000 0.261 104 M C 2.205 178.636 176.300 0.219 0.000 1.064 104 M CA 1.702 57.174 55.300 0.287 0.000 1.102 104 M CB -1.231 31.505 32.600 0.226 0.000 1.369 104 M HN 0.444 nan 8.290 nan 0.000 0.408 105 Q N -0.992 118.893 119.800 0.140 0.000 2.020 105 Q HA -0.213 4.097 4.340 -0.050 0.000 0.202 105 Q C 2.477 178.538 176.000 0.102 0.000 0.982 105 Q CA 2.116 57.986 55.803 0.111 0.000 0.838 105 Q CB -0.166 28.620 28.738 0.081 0.000 0.899 105 Q HN 0.605 nan 8.270 nan 0.000 0.423 106 C N 0.232 119.574 119.300 0.069 0.000 2.413 106 C HA -0.148 4.283 4.460 -0.050 0.000 0.277 106 C C 2.557 177.547 174.990 0.000 0.000 1.228 106 C CA 0.876 59.910 59.018 0.026 0.000 1.731 106 C CB -1.158 26.576 27.740 -0.010 0.000 2.042 106 C HN 0.582 nan 8.230 nan 0.000 0.468 107 L N 0.428 121.631 121.223 -0.035 0.000 2.127 107 L HA -0.138 4.172 4.340 -0.050 0.000 0.211 107 L C 2.757 179.678 176.870 0.085 0.000 1.089 107 L CA 1.741 56.471 54.840 -0.183 0.000 0.757 107 L CB -0.652 41.197 42.059 -0.350 0.000 0.899 107 L HN 0.373 nan 8.230 nan 0.000 0.434 108 S N -0.709 115.156 115.700 0.275 0.000 2.368 108 S HA -0.095 4.345 4.470 -0.050 0.000 0.224 108 S C 2.064 176.788 174.600 0.207 0.000 1.029 108 S CA 0.841 59.248 58.200 0.345 0.000 0.988 108 S CB -0.091 63.273 63.200 0.274 0.000 0.838 108 S HN 0.337 nan 8.310 nan 0.000 0.462 109 R N 1.087 121.672 120.500 0.142 0.000 2.073 109 R HA 0.083 4.393 4.340 -0.050 0.000 0.234 109 R C 2.185 178.575 176.300 0.150 0.000 1.134 109 R CA 0.992 57.163 56.100 0.119 0.000 0.952 109 R CB -1.094 29.262 30.300 0.093 0.000 0.850 109 R HN 0.444 nan 8.270 nan 0.000 0.433 110 I N 1.115 121.771 120.570 0.143 0.000 2.179 110 I HA -0.235 3.905 4.170 -0.050 0.000 0.242 110 I C 2.657 178.918 176.117 0.240 0.000 1.088 110 I CA 1.198 62.619 61.300 0.203 0.000 1.357 110 I CB -0.348 37.661 38.000 0.015 0.000 1.051 110 I HN 0.174 nan 8.210 nan 0.000 0.409 111 E N 1.778 122.068 120.200 0.150 0.000 2.160 111 E HA -0.259 4.061 4.350 -0.050 0.000 0.195 111 E C 1.541 178.137 176.600 -0.006 0.000 0.991 111 E CA 1.729 58.124 56.400 -0.009 0.000 0.810 111 E CB 0.039 29.779 29.700 0.067 0.000 0.742 111 E HN 0.753 nan 8.360 nan 0.000 0.466 112 E N -1.606 118.635 120.200 0.069 0.000 2.476 112 E HA 0.168 4.488 4.350 -0.050 0.000 0.196 112 E C 1.716 178.314 176.600 -0.004 0.000 1.029 112 E CA 0.410 56.823 56.400 0.022 0.000 0.896 112 E CB 0.065 29.795 29.700 0.050 0.000 1.012 112 E HN 0.142 nan 8.360 nan 0.000 0.475 113 G N 1.848 110.685 108.800 0.062 0.000 2.485 113 G HA2 -0.281 3.649 3.960 -0.050 0.000 0.221 113 G HA3 -0.281 3.649 3.960 -0.050 0.000 0.221 113 G C 1.362 176.153 174.900 -0.181 0.000 1.115 113 G CA 0.688 45.830 45.100 0.069 0.000 0.751 113 G HN 0.310 nan 8.290 nan 0.000 0.567 114 E N 0.180 120.136 120.200 -0.407 0.000 2.400 114 E HA 0.031 4.352 4.350 -0.050 0.000 0.195 114 E C 0.316 176.788 176.600 -0.212 0.000 1.012 114 E CA -0.583 55.572 56.400 -0.409 0.000 0.875 114 E CB 0.150 29.507 29.700 -0.571 0.000 0.859 114 E HN 0.271 nan 8.360 nan 0.000 0.498 115 N N 1.621 120.230 118.700 -0.151 0.000 2.226 115 N HA -0.089 4.621 4.740 -0.050 0.000 0.232 115 N C 0.561 176.023 175.510 -0.079 0.000 1.255 115 N CA 0.501 53.495 53.050 -0.092 0.000 0.855 115 N CB 0.493 38.946 38.487 -0.057 0.000 1.095 115 N HN 0.022 nan 8.380 nan 0.000 0.444 120 F N 2.291 122.244 119.950 0.004 0.000 2.471 120 F HA 0.477 4.975 4.527 -0.049 0.000 0.365 120 F C 0.443 176.247 175.800 0.007 0.000 1.095 120 F CA 0.732 58.736 58.000 0.006 0.000 1.174 120 F CB -0.106 38.898 39.000 0.006 0.000 1.105 120 F HN 0.814 nan 8.300 nan 0.000 0.535 121 D N 6.672 126.752 120.400 -0.533 0.000 2.411 121 D HA 0.195 4.805 4.640 -0.050 0.000 0.225 121 D C 0.893 176.864 176.300 -0.548 0.000 1.156 121 D CA -0.493 53.285 54.000 -0.369 0.000 0.874 121 D CB 0.959 41.608 40.800 -0.252 0.000 1.034 121 D HN 0.908 nan 8.370 nan 0.000 0.502 122 M N 1.153 120.648 119.600 -0.176 0.000 2.557 122 M HA 0.051 4.501 4.480 -0.050 0.000 0.259 122 M C 2.371 178.662 176.300 -0.016 0.000 1.086 122 M CA 1.795 57.115 55.300 0.034 0.000 1.096 122 M CB 0.230 32.985 32.600 0.257 0.000 1.424 122 M HN 0.584 nan 8.290 nan 0.000 0.488 123 E N 0.301 120.469 120.200 -0.053 0.000 2.318 123 E HA 0.397 4.717 4.350 -0.050 0.000 0.193 123 E C 0.569 177.139 176.600 -0.049 0.000 0.998 123 E CA 0.847 57.229 56.400 -0.029 0.000 0.859 123 E CB 0.018 29.708 29.700 -0.017 0.000 0.812 123 E HN 0.604 nan 8.360 nan 0.000 0.492 124 A N 0.587 123.345 122.820 -0.102 0.000 2.375 124 A HA 0.574 4.865 4.320 -0.050 0.000 0.295 124 A C 0.187 177.689 177.584 -0.137 0.000 1.066 124 A CA -0.192 51.791 52.037 -0.089 0.000 0.722 124 A CB 1.261 20.221 19.000 -0.067 0.000 1.206 124 A HN 0.096 nan 8.150 nan 0.000 0.435 125 E N 1.823 121.972 120.200 -0.084 0.000 2.170 125 E HA 0.095 4.415 4.350 -0.050 0.000 0.191 125 E C 0.073 176.640 176.600 -0.054 0.000 0.981 125 E CA 0.486 56.840 56.400 -0.076 0.000 0.830 125 E CB -0.227 29.463 29.700 -0.016 0.000 0.775 125 E HN 0.463 nan 8.360 nan 0.000 0.470 126 L N 1.742 122.946 121.223 -0.031 0.000 2.357 126 L HA 0.293 4.604 4.340 -0.050 0.000 0.273 126 L C 0.552 177.410 176.870 -0.020 0.000 1.080 126 L CA -0.517 54.317 54.840 -0.009 0.000 0.803 126 L CB 1.121 43.189 42.059 0.015 0.000 1.174 126 L HN 0.073 nan 8.230 nan 0.000 0.443 127 T N -0.538 114.009 114.554 -0.010 0.000 2.868 127 T HA 0.267 4.587 4.350 -0.050 0.000 0.292 127 T C -1.881 172.822 174.700 0.006 0.000 1.028 127 T CA -1.402 60.689 62.100 -0.014 0.000 1.059 127 T CB 0.729 69.588 68.868 -0.015 0.000 0.991 127 T HN 0.425 nan 8.240 nan 0.000 0.531 128 P HA -0.093 nan 4.420 nan 0.000 0.216 128 P C 1.633 178.972 177.300 0.065 0.000 1.157 128 P CA 1.130 64.257 63.100 0.044 0.000 0.880 128 P CB -0.091 31.643 31.700 0.056 0.000 0.791 129 L N -0.899 120.368 121.223 0.075 0.000 2.141 129 L HA -0.141 4.170 4.340 -0.050 0.000 0.209 129 L C 2.367 179.245 176.870 0.012 0.000 1.094 129 L CA 1.346 56.237 54.840 0.084 0.000 0.763 129 L CB -0.855 41.260 42.059 0.093 0.000 0.908 129 L HN 0.035 nan 8.230 nan 0.000 0.437 130 E N -0.412 119.786 120.200 -0.003 0.000 2.077 130 E HA -0.230 4.090 4.350 -0.050 0.000 0.193 130 E C 2.348 178.942 176.600 -0.009 0.000 0.989 130 E CA 1.516 57.902 56.400 -0.024 0.000 0.800 130 E CB -0.074 29.648 29.700 0.037 0.000 0.746 130 E HN 0.303 nan 8.360 nan 0.000 0.452 131 S N 0.284 115.994 115.700 0.018 0.000 2.402 131 S HA -0.101 4.339 4.470 -0.050 0.000 0.229 131 S C 2.080 176.696 174.600 0.026 0.000 1.021 131 S CA 0.969 59.185 58.200 0.026 0.000 0.974 131 S CB -0.083 63.136 63.200 0.032 0.000 0.800 131 S HN 0.315 nan 8.310 nan 0.000 0.484 132 A N 1.567 124.407 122.820 0.032 0.000 1.940 132 A HA -0.009 4.281 4.320 -0.050 0.000 0.219 132 A C 2.075 179.663 177.584 0.006 0.000 1.176 132 A CA 1.498 53.557 52.037 0.037 0.000 0.631 132 A CB -0.784 18.264 19.000 0.079 0.000 0.814 132 A HN 0.639 nan 8.150 nan 0.000 0.446 133 I N 0.129 120.679 120.570 -0.034 0.000 2.163 133 I HA -0.313 3.827 4.170 -0.050 0.000 0.243 133 I C 2.226 178.329 176.117 -0.023 0.000 1.085 133 I CA 1.401 62.656 61.300 -0.076 0.000 1.347 133 I CB -0.527 37.340 38.000 -0.222 0.000 1.044 133 I HN 0.341 nan 8.210 nan 0.000 0.408 134 N N 0.703 119.405 118.700 0.002 0.000 2.058 134 N HA -0.142 4.568 4.740 -0.050 0.000 0.191 134 N C 1.946 177.474 175.510 0.029 0.000 1.037 134 N CA 1.369 54.436 53.050 0.028 0.000 0.848 134 N CB -0.772 37.737 38.487 0.037 0.000 1.021 134 N HN 0.169 nan 8.380 nan 0.000 0.422 135 V N 1.657 121.589 119.914 0.029 0.000 2.324 135 V HA -0.197 3.893 4.120 -0.050 0.000 0.250 135 V C 2.400 178.510 176.094 0.027 0.000 1.060 135 V CA 1.179 63.500 62.300 0.035 0.000 1.042 135 V CB -0.619 31.226 31.823 0.037 0.000 0.650 135 V HN 0.193 nan 8.190 nan 0.000 0.450 136 L N 0.114 121.346 121.223 0.014 0.000 2.083 136 L HA -0.110 4.200 4.340 -0.050 0.000 0.209 136 L C 2.466 179.348 176.870 0.019 0.000 1.083 136 L CA 1.842 56.687 54.840 0.009 0.000 0.752 136 L CB -0.846 41.204 42.059 -0.015 0.000 0.899 136 L HN 0.297 nan 8.230 nan 0.000 0.433 137 E N -0.672 119.542 120.200 0.023 0.000 2.106 137 E HA -0.211 4.110 4.350 -0.050 0.000 0.192 137 E C 2.170 178.800 176.600 0.050 0.000 0.984 137 E CA 1.623 58.043 56.400 0.034 0.000 0.806 137 E CB -0.282 29.439 29.700 0.035 0.000 0.750 137 E HN 0.585 nan 8.360 nan 0.000 0.458 138 M N 0.057 119.690 119.600 0.056 0.000 2.229 138 M HA -0.082 4.368 4.480 -0.050 0.000 0.264 138 M C 2.351 178.726 176.300 0.124 0.000 1.063 138 M CA 1.095 56.443 55.300 0.079 0.000 1.114 138 M CB -0.225 32.420 32.600 0.075 0.000 1.387 138 M HN 0.042 nan 8.290 nan 0.000 0.420 139 I N 0.209 120.831 120.570 0.087 0.000 2.252 139 I HA -0.277 3.863 4.170 -0.050 0.000 0.245 139 I C 2.615 178.783 176.117 0.086 0.000 1.102 139 I CA 1.218 62.543 61.300 0.041 0.000 1.385 139 I CB -0.462 37.395 38.000 -0.240 0.000 1.064 139 I HN 0.328 nan 8.210 nan 0.000 0.414 140 K N 0.802 121.235 120.400 0.055 0.000 2.009 140 K HA -0.207 4.083 4.320 -0.050 0.000 0.210 140 K C 2.085 178.744 176.600 0.098 0.000 1.049 140 K CA 2.233 58.558 56.287 0.065 0.000 0.929 140 K CB -0.166 32.366 32.500 0.054 0.000 0.714 140 K HN 0.171 nan 8.250 nan 0.000 0.440 141 T N 1.287 115.898 114.554 0.095 0.000 2.674 141 T HA -0.129 4.191 4.350 -0.050 0.000 0.265 141 T C 1.479 176.240 174.700 0.100 0.000 1.039 141 T CA 1.852 64.001 62.100 0.082 0.000 1.150 141 T CB -0.186 68.722 68.868 0.065 0.000 0.864 141 T HN 0.427 nan 8.240 nan 0.000 0.427 142 E N -0.185 120.110 120.200 0.158 0.000 2.274 142 E HA 0.007 4.328 4.350 -0.050 0.000 0.194 142 E C 1.074 177.718 176.600 0.075 0.000 0.996 142 E CA 0.620 57.091 56.400 0.119 0.000 0.840 142 E CB -0.039 29.746 29.700 0.142 0.000 0.772 142 E HN 0.460 nan 8.360 nan 0.000 0.491 143 F N 0.678 120.603 119.950 -0.041 0.000 2.695 143 F HA 0.058 4.556 4.527 -0.049 0.000 0.303 143 F C 0.418 176.168 175.800 -0.084 0.000 1.091 143 F CA 0.481 58.437 58.000 -0.073 0.000 1.300 143 F CB 0.008 38.933 39.000 -0.124 0.000 1.071 143 F HN -0.149 nan 8.300 nan 0.000 0.578 144 T N -0.117 114.493 114.554 0.093 0.000 3.506 144 T HA -0.265 4.055 4.350 -0.050 0.000 0.407 144 T C -0.355 174.358 174.700 0.022 0.000 0.766 144 T CA 0.141 62.265 62.100 0.040 0.000 2.070 144 T CB -2.454 66.421 68.868 0.011 0.000 1.712 144 T HN 0.191 nan 8.240 nan 0.000 0.692 145 L N 1.615 122.849 121.223 0.018 0.000 2.331 145 L HA 0.671 4.981 4.340 -0.050 0.000 0.275 145 L C 1.466 178.346 176.870 0.017 0.000 1.022 145 L CA -0.908 53.919 54.840 -0.021 0.000 0.812 145 L CB 1.801 43.807 42.059 -0.088 0.000 1.257 145 L HN 0.670 nan 8.230 nan 0.000 0.435 146 T N -2.598 111.972 114.554 0.026 0.000 2.802 146 T HA 0.012 4.332 4.350 -0.050 0.000 0.305 146 T C 0.836 175.562 174.700 0.045 0.000 1.053 146 T CA -0.399 61.722 62.100 0.036 0.000 1.058 146 T CB 1.320 70.212 68.868 0.040 0.000 0.988 146 T HN 0.691 nan 8.240 nan 0.000 0.539 147 E N 0.953 121.175 120.200 0.037 0.000 2.150 147 E HA 0.003 4.323 4.350 -0.050 0.000 0.193 147 E C 2.164 178.786 176.600 0.036 0.000 0.985 147 E CA 1.388 57.808 56.400 0.033 0.000 0.814 147 E CB -0.871 28.844 29.700 0.025 0.000 0.752 147 E HN 0.803 nan 8.360 nan 0.000 0.466 148 A N -0.122 122.723 122.820 0.042 0.000 2.067 148 A HA -0.040 4.250 4.320 -0.050 0.000 0.219 148 A C 2.242 179.868 177.584 0.069 0.000 1.158 148 A CA 1.278 53.341 52.037 0.045 0.000 0.661 148 A CB -0.207 18.819 19.000 0.042 0.000 0.801 148 A HN 0.206 nan 8.150 nan 0.000 0.452 149 V N -1.119 118.856 119.914 0.101 0.000 2.878 149 V HA -0.075 4.015 4.120 -0.050 0.000 0.250 149 V C 2.224 178.462 176.094 0.240 0.000 1.075 149 V CA 1.440 63.853 62.300 0.189 0.000 1.096 149 V CB 0.318 32.264 31.823 0.206 0.000 0.724 149 V HN 0.342 nan 8.190 nan 0.000 0.467 150 V N -0.133 119.854 119.914 0.122 0.000 3.125 150 V HA 0.003 4.093 4.120 -0.050 0.000 0.249 150 V C 2.819 178.843 176.094 -0.117 0.000 1.113 150 V CA 1.425 63.724 62.300 -0.001 0.000 1.106 150 V CB -0.226 31.623 31.823 0.044 0.000 0.768 150 V HN 0.661 nan 8.190 nan 0.000 0.468 151 E N 0.303 120.476 120.200 -0.045 0.000 2.086 151 E HA -0.396 3.924 4.350 -0.050 0.000 0.205 151 E C 2.412 178.966 176.600 -0.078 0.000 1.027 151 E CA 2.325 58.697 56.400 -0.047 0.000 0.830 151 E CB -1.236 28.457 29.700 -0.013 0.000 0.751 151 E HN 0.564 nan 8.360 nan 0.000 0.456 152 S N -0.303 115.348 115.700 -0.082 0.000 2.353 152 S HA -0.172 4.268 4.470 -0.050 0.000 0.222 152 S C 2.482 176.995 174.600 -0.145 0.000 1.035 152 S CA 1.876 60.025 58.200 -0.085 0.000 1.025 152 S CB -0.495 62.671 63.200 -0.057 0.000 0.902 152 S HN 0.563 nan 8.310 nan 0.000 0.440 153 S N 0.936 116.450 115.700 -0.311 0.000 2.382 153 S HA -0.044 4.396 4.470 -0.050 0.000 0.228 153 S C 1.933 176.391 174.600 -0.236 0.000 1.027 153 S CA 0.917 58.869 58.200 -0.413 0.000 0.991 153 S CB -0.395 62.164 63.200 -1.068 0.000 0.823 153 S HN 0.486 nan 8.310 nan 0.000 0.469 154 R N 1.373 121.749 120.500 -0.206 0.000 2.073 154 R HA -0.081 4.230 4.340 -0.050 0.000 0.234 154 R C 2.012 178.273 176.300 -0.064 0.000 1.134 154 R CA 1.404 57.436 56.100 -0.114 0.000 0.952 154 R CB -0.140 30.109 30.300 -0.085 0.000 0.850 154 R HN 0.327 nan 8.270 nan 0.000 0.433 155 K N 0.342 120.711 120.400 -0.053 0.000 2.097 155 K HA -0.113 4.177 4.320 -0.050 0.000 0.206 155 K C 2.203 178.793 176.600 -0.016 0.000 1.049 155 K CA 1.204 57.474 56.287 -0.029 0.000 0.933 155 K CB -0.147 32.340 32.500 -0.021 0.000 0.717 155 K HN 0.213 nan 8.250 nan 0.000 0.442 156 L N 0.707 121.938 121.223 0.013 0.000 2.012 156 L HA -0.223 4.087 4.340 -0.050 0.000 0.210 156 L C 2.410 179.324 176.870 0.074 0.000 1.073 156 L CA 1.158 56.053 54.840 0.092 0.000 0.748 156 L CB -0.625 41.552 42.059 0.196 0.000 0.891 156 L HN 0.008 nan 8.230 nan 0.000 0.431 157 V N -0.050 119.957 119.914 0.156 0.000 2.295 157 V HA -0.304 3.787 4.120 -0.050 0.000 0.246 157 V C 2.478 178.522 176.094 -0.083 0.000 1.049 157 V CA 1.840 64.218 62.300 0.131 0.000 1.024 157 V CB -0.565 31.336 31.823 0.129 0.000 0.648 157 V HN 0.427 nan 8.190 nan 0.000 0.447 158 K N -0.113 120.234 120.400 -0.087 0.000 2.063 158 K HA -0.233 4.058 4.320 -0.050 0.000 0.208 158 K C 2.135 178.663 176.600 -0.119 0.000 1.048 158 K CA 1.933 58.153 56.287 -0.111 0.000 0.928 158 K CB -0.246 32.214 32.500 -0.067 0.000 0.713 158 K HN 0.587 nan 8.250 nan 0.000 0.442 159 E N 0.474 120.598 120.200 -0.127 0.000 2.072 159 E HA -0.169 4.151 4.350 -0.050 0.000 0.191 159 E C 2.095 178.518 176.600 -0.295 0.000 0.985 159 E CA 1.014 57.316 56.400 -0.164 0.000 0.801 159 E CB -0.114 29.521 29.700 -0.109 0.000 0.750 159 E HN 0.339 nan 8.360 nan 0.000 0.452 160 A N 1.580 124.176 122.820 -0.374 0.000 1.930 160 A HA -0.088 4.202 4.320 -0.050 0.000 0.217 160 A C 2.413 179.825 177.584 -0.286 0.000 1.175 160 A CA 1.540 53.297 52.037 -0.466 0.000 0.627 160 A CB -0.619 17.736 19.000 -1.075 0.000 0.815 160 A HN 0.285 nan 8.150 nan 0.000 0.443 161 A N -0.486 122.210 122.820 -0.206 0.000 1.908 161 A HA -0.061 4.230 4.320 -0.050 0.000 0.218 161 A C 2.243 179.755 177.584 -0.121 0.000 1.181 161 A CA 2.062 54.031 52.037 -0.113 0.000 0.627 161 A CB -0.908 18.039 19.000 -0.088 0.000 0.818 161 A HN 0.413 nan 8.150 nan 0.000 0.445 162 V N 0.063 119.891 119.914 -0.144 0.000 2.323 162 V HA -0.197 3.893 4.120 -0.050 0.000 0.244 162 V C 2.410 178.389 176.094 -0.191 0.000 1.041 162 V CA 1.731 63.953 62.300 -0.130 0.000 1.025 162 V CB -0.667 31.095 31.823 -0.102 0.000 0.656 162 V HN 0.559 nan 8.190 nan 0.000 0.451 163 I N -0.102 120.285 120.570 -0.304 0.000 2.264 163 I HA -0.234 3.906 4.170 -0.050 0.000 0.248 163 I C 2.343 178.267 176.117 -0.322 0.000 1.111 163 I CA 1.358 62.417 61.300 -0.402 0.000 1.382 163 I CB -0.334 37.172 38.000 -0.823 0.000 1.060 163 I HN 0.241 nan 8.210 nan 0.000 0.418 164 I N 0.278 120.692 120.570 -0.260 0.000 2.315 164 I HA -0.262 3.878 4.170 -0.050 0.000 0.248 164 I C 2.692 178.711 176.117 -0.163 0.000 1.117 164 I CA 1.321 62.529 61.300 -0.154 0.000 1.404 164 I CB -1.298 36.657 38.000 -0.075 0.000 1.071 164 I HN 0.359 nan 8.210 nan 0.000 0.419 165 C N 0.632 119.833 119.300 -0.165 0.000 2.440 165 C HA -0.089 4.341 4.460 -0.050 0.000 0.278 165 C C 2.869 177.690 174.990 -0.282 0.000 1.295 165 C CA 0.336 59.246 59.018 -0.181 0.000 1.738 165 C CB -0.736 26.922 27.740 -0.137 0.000 1.987 165 C HN 0.396 nan 8.230 nan 0.000 0.492 166 I N 0.659 121.069 120.570 -0.268 0.000 2.202 166 I HA -0.204 3.936 4.170 -0.050 0.000 0.242 166 I C 2.433 178.396 176.117 -0.258 0.000 1.091 166 I CA 1.474 62.576 61.300 -0.331 0.000 1.368 166 I CB -0.498 37.428 38.000 -0.123 0.000 1.058 166 I HN 0.342 nan 8.210 nan 0.000 0.410 167 K N 0.682 120.977 120.400 -0.174 0.000 2.286 167 K HA -0.118 4.173 4.320 -0.050 0.000 0.203 167 K C 0.701 177.208 176.600 -0.155 0.000 1.045 167 K CA 0.713 56.906 56.287 -0.157 0.000 0.935 167 K CB -0.234 32.179 32.500 -0.145 0.000 0.737 167 K HN 0.404 nan 8.250 nan 0.000 0.460 168 N N 0.034 118.614 118.700 -0.199 0.000 2.593 168 N HA 0.070 4.780 4.740 -0.050 0.000 0.304 168 N C 0.915 176.259 175.510 -0.277 0.000 1.296 168 N CA 0.135 53.080 53.050 -0.175 0.000 0.950 168 N CB 0.330 38.721 38.487 -0.160 0.000 1.127 168 N HN -0.092 nan 8.380 nan 0.000 0.587 169 K N 0.039 120.318 120.400 -0.200 0.000 2.397 169 K HA 0.088 4.379 4.320 -0.050 0.000 0.202 169 K C 0.071 176.509 176.600 -0.271 0.000 1.022 169 K CA 0.244 56.418 56.287 -0.188 0.000 1.141 169 K CB -0.371 32.182 32.500 0.087 0.000 0.857 169 K HN 0.341 nan 8.250 nan 0.000 0.514 170 E N 0.718 120.710 120.200 -0.347 0.000 2.148 170 E HA 0.160 4.480 4.350 -0.050 0.000 0.308 170 E C -0.231 176.214 176.600 -0.259 0.000 1.278 170 E CA -0.388 55.891 56.400 -0.201 0.000 1.368 170 E CB -0.680 28.936 29.700 -0.139 0.000 1.229 170 E HN 0.556 nan 8.360 nan 0.000 0.494 171 F N 1.212 121.163 119.950 0.002 0.000 2.259 171 F HA -0.124 4.374 4.527 -0.049 0.000 0.298 171 F C 2.707 178.503 175.800 -0.005 0.000 1.088 171 F CA 1.297 59.294 58.000 -0.006 0.000 1.358 171 F CB -0.356 38.637 39.000 -0.011 0.000 1.040 171 F HN 0.353 nan 8.300 nan 0.000 0.505 172 E N 1.302 121.597 120.200 0.159 0.000 2.047 172 E HA -0.203 4.117 4.350 -0.050 0.000 0.191 172 E C 1.967 178.598 176.600 0.052 0.000 0.987 172 E CA 1.650 58.106 56.400 0.093 0.000 0.799 172 E CB -0.865 28.881 29.700 0.077 0.000 0.752 172 E HN 0.464 nan 8.360 nan 0.000 0.449 173 K N -0.055 120.361 120.400 0.027 0.000 2.063 173 K HA 0.001 4.291 4.320 -0.050 0.000 0.208 173 K C 2.658 179.259 176.600 0.001 0.000 1.048 173 K CA 1.056 57.348 56.287 0.008 0.000 0.928 173 K CB -0.316 32.176 32.500 -0.013 0.000 0.713 173 K HN 0.363 nan 8.250 nan 0.000 0.442 174 A N 1.159 123.969 122.820 -0.017 0.000 1.859 174 A HA -0.267 4.023 4.320 -0.050 0.000 0.217 174 A C 2.288 179.878 177.584 0.011 0.000 1.198 174 A CA 2.353 54.376 52.037 -0.023 0.000 0.629 174 A CB -1.067 17.909 19.000 -0.040 0.000 0.830 174 A HN 0.303 nan 8.150 nan 0.000 0.446 175 S N -0.592 115.130 115.700 0.036 0.000 2.370 175 S HA -0.195 4.245 4.470 -0.050 0.000 0.226 175 S C 2.315 176.927 174.600 0.020 0.000 1.033 175 S CA 2.556 60.776 58.200 0.033 0.000 1.011 175 S CB -0.536 62.692 63.200 0.046 0.000 0.852 175 S HN 0.831 nan 8.310 nan 0.000 0.457 176 K N 1.439 121.852 120.400 0.021 0.000 2.026 176 K HA -0.013 4.277 4.320 -0.050 0.000 0.208 176 K C 1.878 178.484 176.600 0.011 0.000 1.048 176 K CA 1.733 58.027 56.287 0.012 0.000 0.929 176 K CB -1.183 31.327 32.500 0.016 0.000 0.713 176 K HN 0.483 nan 8.250 nan 0.000 0.439 177 I N 0.867 121.457 120.570 0.034 0.000 2.226 177 I HA -0.160 3.980 4.170 -0.050 0.000 0.245 177 I C 2.453 178.622 176.117 0.086 0.000 1.100 177 I CA 0.990 62.344 61.300 0.090 0.000 1.374 177 I CB -1.101 36.948 38.000 0.081 0.000 1.057 177 I HN 0.348 nan 8.210 nan 0.000 0.413 178 L N 1.945 123.191 121.223 0.039 0.000 1.994 178 L HA -0.159 4.151 4.340 -0.050 0.000 0.208 178 L C 2.517 179.393 176.870 0.010 0.000 1.071 178 L CA 2.877 57.733 54.840 0.026 0.000 0.745 178 L CB -1.464 40.600 42.059 0.009 0.000 0.892 178 L HN 0.253 nan 8.230 nan 0.000 0.431 179 K N -0.125 120.272 120.400 -0.004 0.000 2.585 179 K HA -0.104 4.186 4.320 -0.050 0.000 0.194 179 K C 2.063 178.633 176.600 -0.050 0.000 1.037 179 K CA 1.502 57.778 56.287 -0.019 0.000 0.964 179 K CB -0.677 31.814 32.500 -0.015 0.000 0.787 179 K HN 0.479 nan 8.250 nan 0.000 0.488 180 K N -1.169 119.180 120.400 -0.084 0.000 2.344 180 K HA 0.061 4.351 4.320 -0.050 0.000 0.200 180 K C 1.165 177.595 176.600 -0.283 0.000 1.132 180 K CA 0.612 56.774 56.287 -0.210 0.000 0.935 180 K CB 0.352 32.665 32.500 -0.312 0.000 1.089 180 K HN 0.558 nan 8.250 nan 0.000 0.496 181 H N -0.573 118.492 119.070 -0.008 0.000 2.553 181 H HA 0.260 4.787 4.556 -0.048 0.000 0.276 181 H C 0.940 176.261 175.328 -0.011 0.000 0.979 181 H CA 0.218 56.261 56.048 -0.009 0.000 1.268 181 H CB 0.743 30.499 29.762 -0.011 0.000 1.450 181 H HN 0.099 nan 8.280 nan 0.000 0.527 193 N N 1.426 120.126 118.700 0.001 0.000 2.080 193 N HA -0.176 4.534 4.740 -0.050 0.000 0.189 193 N C 1.717 177.226 175.510 -0.001 0.000 1.036 193 N CA 1.831 54.882 53.050 0.000 0.000 0.846 193 N CB -0.523 37.966 38.487 0.002 0.000 1.015 193 N HN 0.621 nan 8.380 nan 0.000 0.423 194 D N -0.230 120.169 120.400 -0.001 0.000 2.158 194 D HA -0.115 4.495 4.640 -0.050 0.000 0.197 194 D C 1.843 178.138 176.300 -0.009 0.000 0.995 194 D CA 0.898 54.894 54.000 -0.005 0.000 0.846 194 D CB -0.204 40.593 40.800 -0.005 0.000 0.941 194 D HN 0.529 nan 8.370 nan 0.000 0.456 195 L N -0.325 120.894 121.223 -0.007 0.000 2.056 195 L HA -0.106 4.204 4.340 -0.050 0.000 0.207 195 L C 2.202 179.069 176.870 -0.005 0.000 1.078 195 L CA 0.924 55.761 54.840 -0.006 0.000 0.749 195 L CB -0.102 41.955 42.059 -0.002 0.000 0.901 195 L HN 0.168 nan 8.230 nan 0.000 0.433 196 L N -0.566 120.655 121.223 -0.003 0.000 2.109 196 L HA -0.168 4.142 4.340 -0.050 0.000 0.207 196 L C 2.324 179.192 176.870 -0.003 0.000 1.086 196 L CA 0.799 55.638 54.840 -0.003 0.000 0.760 196 L CB -0.874 41.184 42.059 -0.002 0.000 0.910 196 L HN 0.353 nan 8.230 nan 0.000 0.437 197 N N 0.680 119.378 118.700 -0.003 0.000 2.104 197 N HA -0.153 4.557 4.740 -0.050 0.000 0.190 197 N C 1.920 177.428 175.510 -0.003 0.000 1.024 197 N CA 1.460 54.509 53.050 -0.002 0.000 0.853 197 N CB -0.085 38.401 38.487 -0.002 0.000 1.008 197 N HN 0.367 nan 8.380 nan 0.000 0.424 198 I N 1.097 121.662 120.570 -0.008 0.000 2.286 198 I HA -0.169 3.972 4.170 -0.050 0.000 0.245 198 I C 2.114 178.234 176.117 0.006 0.000 1.104 198 I CA 0.715 62.010 61.300 -0.009 0.000 1.397 198 I CB -0.196 37.788 38.000 -0.026 0.000 1.072 198 I HN 0.013 nan 8.210 nan 0.000 0.417 199 I N 0.984 121.556 120.570 0.003 0.000 2.264 199 I HA -0.350 3.790 4.170 -0.050 0.000 0.248 199 I C 3.284 179.404 176.117 0.007 0.000 1.111 199 I CA 1.690 62.994 61.300 0.008 0.000 1.382 199 I CB -0.726 37.276 38.000 0.002 0.000 1.060 199 I HN 0.247 nan 8.210 nan 0.000 0.418 200 R N 0.971 121.472 120.500 0.001 0.000 2.062 200 R HA -0.125 4.186 4.340 -0.050 0.000 0.231 200 R C 2.352 178.651 176.300 -0.002 0.000 1.136 200 R CA 1.877 57.975 56.100 -0.004 0.000 0.948 200 R CB -1.900 28.397 30.300 -0.005 0.000 0.845 200 R HN 0.518 nan 8.270 nan 0.000 0.430 201 E N 0.583 120.789 120.200 0.009 0.000 2.085 201 E HA -0.027 4.294 4.350 -0.050 0.000 0.194 201 E C 1.872 178.499 176.600 0.046 0.000 0.994 201 E CA 1.543 57.956 56.400 0.022 0.000 0.801 201 E CB -1.196 28.523 29.700 0.032 0.000 0.743 201 E HN 0.968 nan 8.360 nan 0.000 0.453 202 K N 1.088 121.527 120.400 0.065 0.000 2.036 202 K HA 0.200 4.491 4.320 -0.050 0.000 0.246 202 K C -0.049 176.567 176.600 0.026 0.000 1.148 202 K CA 0.800 57.163 56.287 0.128 0.000 1.200 202 K CB -1.675 30.887 32.500 0.102 0.000 0.964 202 K HN 0.628 nan 8.250 nan 0.000 0.364 203 N N 1.087 119.739 118.700 -0.081 0.000 3.660 203 N HA 0.052 4.762 4.740 -0.050 0.000 0.128 203 N C -0.703 174.554 175.510 -0.421 0.000 1.022 203 N CA -0.335 52.549 53.050 -0.275 0.000 2.474 203 N CB -0.194 38.203 38.487 -0.149 0.000 1.518 203 N HN 0.463 nan 8.380 nan 0.000 0.750 204 L N 0.212 120.920 121.223 -0.858 0.000 3.737 204 L HA -0.291 4.019 4.340 -0.050 0.000 0.418 204 L C -0.445 176.236 176.870 -0.316 0.000 1.216 204 L CA 0.871 55.302 54.840 -0.683 0.000 0.915 204 L CB -0.987 40.719 42.059 -0.587 0.000 1.834 204 L HN 0.496 nan 8.230 nan 0.000 0.943 205 A N -0.954 121.740 122.820 -0.210 0.000 2.876 205 A HA 0.622 4.912 4.320 -0.050 0.000 0.309 205 A C 0.453 177.978 177.584 -0.098 0.000 1.168 205 A CA -0.259 51.655 52.037 -0.205 0.000 0.762 205 A CB 0.054 18.988 19.000 -0.111 0.000 1.262 205 A HN 0.481 nan 8.150 nan 0.000 0.435 206 H N -0.218 118.911 119.070 0.099 0.000 2.535 206 H HA 0.112 4.639 4.556 -0.048 0.000 0.273 206 H C -1.515 173.835 175.328 0.037 0.000 0.983 206 H CA 0.087 56.175 56.048 0.066 0.000 1.238 206 H CB -1.477 28.317 29.762 0.054 0.000 1.412 206 H HN 0.413 nan 8.280 nan 0.000 0.562 207 P HA -0.127 nan 4.420 nan 0.000 0.220 207 P C -0.012 177.341 177.300 0.088 0.000 1.144 207 P CA 1.055 64.245 63.100 0.149 0.000 0.800 207 P CB 0.105 31.874 31.700 0.116 0.000 0.772 208 V N 1.680 121.636 119.914 0.070 0.000 2.302 208 V HA 0.034 4.124 4.120 -0.050 0.000 0.244 208 V C 1.721 177.840 176.094 0.042 0.000 1.160 208 V CA 0.494 62.821 62.300 0.044 0.000 1.127 208 V CB -1.298 30.542 31.823 0.027 0.000 1.253 208 V HN 0.211 nan 8.190 nan 0.000 0.496 209 I N 2.291 122.888 120.570 0.044 0.000 3.899 209 I HA -0.401 3.739 4.170 -0.050 0.000 0.144 209 I C 1.719 177.854 176.117 0.030 0.000 0.379 209 I CA 1.882 63.206 61.300 0.040 0.000 1.237 209 I CB -0.392 37.622 38.000 0.024 0.000 1.087 209 I HN 0.688 nan 8.210 nan 0.000 0.213 210 Q N 1.568 121.384 119.800 0.027 0.000 3.151 210 Q HA 0.216 4.526 4.340 -0.050 0.000 0.277 210 Q C 0.308 176.322 176.000 0.023 0.000 1.343 210 Q CA 1.074 56.874 55.803 -0.004 0.000 0.925 210 Q CB -0.645 28.125 28.738 0.053 0.000 1.771 210 Q HN 0.543 nan 8.270 nan 0.000 0.514 211 N N 0.301 119.030 118.700 0.049 0.000 2.820 211 N HA 0.110 4.820 4.740 -0.050 0.000 0.209 211 N C -0.615 175.026 175.510 0.218 0.000 1.406 211 N CA -0.235 52.875 53.050 0.101 0.000 0.916 211 N CB -0.088 38.441 38.487 0.070 0.000 1.532 211 N HN 0.590 nan 8.380 nan 0.000 0.559 212 F N -0.252 119.700 119.950 0.003 0.000 2.266 212 F HA 0.626 5.130 4.527 -0.039 0.000 0.306 212 F C 0.552 176.371 175.800 0.031 0.000 1.016 212 F CA -0.933 57.073 58.000 0.010 0.000 1.127 212 F CB 0.610 39.606 39.000 -0.007 0.000 1.735 212 F HN 0.010 nan 8.300 nan 0.000 0.540 213 S N -0.085 115.337 115.700 -0.464 0.000 2.520 213 S HA 0.204 4.645 4.470 -0.050 0.000 0.324 213 S C 0.045 174.154 174.600 -0.818 0.000 1.069 213 S CA -0.681 57.232 58.200 -0.478 0.000 1.121 213 S CB 0.002 63.068 63.200 -0.223 0.000 0.971 213 S HN 0.684 nan 8.310 nan 0.000 0.463 214 Y N 4.017 123.947 120.300 -0.617 0.000 2.224 214 Y HA -0.091 4.429 4.550 -0.050 0.000 0.289 214 Y C 2.155 177.989 175.900 -0.110 0.000 1.146 214 Y CA 2.326 60.240 58.100 -0.310 0.000 1.182 214 Y CB 0.007 38.450 38.460 -0.029 0.000 0.983 214 Y HN 0.788 nan 8.280 nan 0.000 0.524 215 E N -0.563 119.622 120.200 -0.026 0.000 2.051 215 E HA -0.168 4.152 4.350 -0.050 0.000 0.192 215 E C 2.071 178.612 176.600 -0.098 0.000 0.991 215 E CA 2.309 58.695 56.400 -0.023 0.000 0.799 215 E CB -0.566 29.140 29.700 0.010 0.000 0.748 215 E HN 0.386 nan 8.360 nan 0.000 0.449 216 T N 0.480 114.953 114.554 -0.134 0.000 2.746 216 T HA -0.131 4.189 4.350 -0.050 0.000 0.267 216 T C 1.443 176.070 174.700 -0.122 0.000 1.039 216 T CA 1.265 63.295 62.100 -0.117 0.000 1.142 216 T CB -0.592 68.204 68.868 -0.119 0.000 0.866 216 T HN 0.292 nan 8.240 nan 0.000 0.444 217 F N 2.238 121.963 119.950 -0.375 0.000 2.069 217 F HA -0.167 4.333 4.527 -0.045 0.000 0.298 217 F C 2.396 178.021 175.800 -0.293 0.000 1.113 217 F CA 1.474 59.251 58.000 -0.372 0.000 1.214 217 F CB -0.714 37.943 39.000 -0.572 0.000 0.978 217 F HN 0.156 nan 8.300 nan 0.000 0.474 218 Q N -0.435 119.013 119.800 -0.587 0.000 2.061 218 Q HA -0.232 4.078 4.340 -0.050 0.000 0.204 218 Q C 2.172 178.093 176.000 -0.132 0.000 0.984 218 Q CA 1.695 57.231 55.803 -0.444 0.000 0.846 218 Q CB -0.377 28.247 28.738 -0.191 0.000 0.902 218 Q HN 0.477 nan 8.270 nan 0.000 0.421 219 Q N 0.714 120.470 119.800 -0.074 0.000 2.167 219 Q HA -0.075 4.235 4.340 -0.050 0.000 0.202 219 Q C 1.740 177.699 176.000 -0.068 0.000 0.970 219 Q CA 1.125 56.922 55.803 -0.010 0.000 0.855 219 Q CB -0.027 28.700 28.738 -0.019 0.000 0.911 219 Q HN 0.334 nan 8.270 nan 0.000 0.438 220 K N -0.316 120.013 120.400 -0.118 0.000 2.057 220 K HA -0.020 4.271 4.320 -0.050 0.000 0.206 220 K C 2.061 178.601 176.600 -0.101 0.000 1.050 220 K CA 0.857 57.090 56.287 -0.089 0.000 0.935 220 K CB 0.018 32.476 32.500 -0.071 0.000 0.715 220 K HN 0.114 nan 8.250 nan 0.000 0.439 221 M N 0.542 120.001 119.600 -0.236 0.000 2.117 221 M HA -0.131 4.319 4.480 -0.050 0.000 0.262 221 M C 2.282 178.502 176.300 -0.134 0.000 1.065 221 M CA 1.230 56.394 55.300 -0.226 0.000 1.114 221 M CB -0.914 31.396 32.600 -0.483 0.000 1.361 221 M HN 0.142 nan 8.290 nan 0.000 0.408 222 L N 0.739 121.845 121.223 -0.194 0.000 2.017 222 L HA -0.189 4.121 4.340 -0.050 0.000 0.208 222 L C 2.910 179.700 176.870 -0.135 0.000 1.073 222 L CA 2.673 57.380 54.840 -0.223 0.000 0.745 222 L CB -1.023 40.934 42.059 -0.170 0.000 0.894 222 L HN 0.300 nan 8.230 nan 0.000 0.432 223 R N -0.500 119.952 120.500 -0.081 0.000 2.091 223 R HA -0.254 4.056 4.340 -0.050 0.000 0.238 223 R C 2.187 178.435 176.300 -0.087 0.000 1.136 223 R CA 2.128 58.184 56.100 -0.074 0.000 0.959 223 R CB -2.289 27.986 30.300 -0.041 0.000 0.856 223 R HN 0.615 nan 8.270 nan 0.000 0.437 224 F N 1.222 121.072 119.950 -0.167 0.000 2.075 224 F HA -0.052 4.443 4.527 -0.055 0.000 0.297 224 F C 2.135 177.805 175.800 -0.216 0.000 1.113 224 F CA 1.826 59.720 58.000 -0.177 0.000 1.218 224 F CB -0.328 38.602 39.000 -0.116 0.000 0.984 224 F HN 0.119 nan 8.300 nan 0.000 0.472 225 L N 0.108 121.179 121.223 -0.254 0.000 2.042 225 L HA -0.226 4.085 4.340 -0.050 0.000 0.210 225 L C 2.465 179.160 176.870 -0.292 0.000 1.076 225 L CA 1.945 56.597 54.840 -0.314 0.000 0.749 225 L CB -0.858 41.112 42.059 -0.148 0.000 0.893 225 L HN 0.221 nan 8.230 nan 0.000 0.432 226 E N 0.034 120.089 120.200 -0.240 0.000 2.204 226 E HA -0.201 4.119 4.350 -0.050 0.000 0.195 226 E C 2.199 178.663 176.600 -0.227 0.000 0.990 226 E CA 1.169 57.460 56.400 -0.183 0.000 0.821 226 E CB 0.093 29.698 29.700 -0.158 0.000 0.750 226 E HN 0.488 nan 8.360 nan 0.000 0.477 227 S N -0.567 114.889 115.700 -0.405 0.000 2.474 227 S HA -0.140 4.300 4.470 -0.050 0.000 0.235 227 S C 1.170 175.478 174.600 -0.486 0.000 0.997 227 S CA 0.741 58.660 58.200 -0.469 0.000 0.949 227 S CB -0.198 62.640 63.200 -0.603 0.000 0.766 227 S HN 0.362 nan 8.310 nan 0.000 0.517 228 H N 0.388 119.360 119.070 -0.164 0.000 2.542 228 H HA 0.518 5.047 4.556 -0.045 0.000 0.283 228 H C 0.145 175.526 175.328 0.088 0.000 1.059 228 H CA -0.290 55.730 56.048 -0.045 0.000 1.162 228 H CB 0.016 29.727 29.762 -0.085 0.000 1.539 228 H HN 0.387 nan 8.280 nan 0.000 0.543 229 L N -0.024 121.272 121.223 0.122 0.000 2.335 229 L HA 0.285 4.595 4.340 -0.050 0.000 0.268 229 L C 0.585 177.519 176.870 0.105 0.000 1.016 229 L CA -0.987 53.950 54.840 0.162 0.000 0.805 229 L CB 1.354 43.524 42.059 0.185 0.000 1.311 229 L HN -0.039 nan 8.230 nan 0.000 0.456 230 D N 0.047 120.519 120.400 0.120 0.000 2.302 230 D HA -0.018 4.592 4.640 -0.050 0.000 0.248 230 D C -0.060 176.292 176.300 0.087 0.000 1.094 230 D CA 0.089 54.144 54.000 0.090 0.000 0.897 230 D CB 1.598 42.453 40.800 0.093 0.000 1.200 230 D HN 0.501 nan 8.370 nan 0.000 0.429 231 D N 1.856 122.292 120.400 0.060 0.000 2.348 231 D HA 0.029 4.639 4.640 -0.050 0.000 0.211 231 D C 0.070 176.411 176.300 0.068 0.000 0.998 231 D CA -0.004 54.028 54.000 0.054 0.000 0.873 231 D CB 0.256 41.074 40.800 0.030 0.000 0.925 231 D HN 0.483 nan 8.370 nan 0.000 0.524 232 A N 1.183 124.043 122.820 0.067 0.000 2.540 232 A HA 0.001 4.292 4.320 -0.050 0.000 0.239 232 A C 0.403 178.022 177.584 0.059 0.000 1.061 232 A CA 0.187 52.258 52.037 0.057 0.000 0.758 232 A CB 0.140 19.173 19.000 0.055 0.000 0.991 232 A HN 0.171 nan 8.150 nan 0.000 0.502 233 E N 2.126 122.333 120.200 0.012 0.000 2.398 233 E HA 0.219 4.539 4.350 -0.050 0.000 0.263 233 E C -2.201 174.365 176.600 -0.058 0.000 1.046 233 E CA -1.289 55.063 56.400 -0.079 0.000 0.908 233 E CB 0.039 29.673 29.700 -0.111 0.000 0.963 233 E HN 0.459 nan 8.360 nan 0.000 0.431 234 P HA -0.060 nan 4.420 nan 0.000 0.271 234 P C -0.086 177.208 177.300 -0.009 0.000 1.216 234 P CA 0.009 63.119 63.100 0.016 0.000 0.776 234 P CB 0.319 32.054 31.700 0.059 0.000 0.881 235 Y N 2.976 123.187 120.300 -0.149 0.000 2.139 235 Y HA -0.247 4.273 4.550 -0.050 0.000 0.282 235 Y C 1.562 177.255 175.900 -0.345 0.000 1.179 235 Y CA 1.887 59.794 58.100 -0.321 0.000 1.161 235 Y CB -0.793 37.286 38.460 -0.635 0.000 0.970 235 Y HN 0.190 nan 8.280 nan 0.000 0.511 236 L N -0.756 120.214 121.223 -0.421 0.000 2.141 236 L HA -0.160 4.150 4.340 -0.050 0.000 0.209 236 L C 2.321 178.924 176.870 -0.445 0.000 1.094 236 L CA 1.284 55.790 54.840 -0.557 0.000 0.763 236 L CB -1.289 40.444 42.059 -0.543 0.000 0.908 236 L HN 0.373 nan 8.230 nan 0.000 0.437 237 L N -1.220 119.905 121.223 -0.164 0.000 2.072 237 L HA -0.141 4.169 4.340 -0.050 0.000 0.205 237 L C 2.345 179.108 176.870 -0.179 0.000 1.079 237 L CA 1.919 56.715 54.840 -0.073 0.000 0.752 237 L CB -0.982 41.045 42.059 -0.053 0.000 0.906 237 L HN 0.236 nan 8.230 nan 0.000 0.436 238 T N -0.239 114.183 114.554 -0.220 0.000 2.720 238 T HA -0.183 4.138 4.350 -0.050 0.000 0.268 238 T C 1.903 176.441 174.700 -0.269 0.000 1.037 238 T CA 1.798 63.775 62.100 -0.205 0.000 1.144 238 T CB -0.198 68.570 68.868 -0.166 0.000 0.864 238 T HN 0.192 nan 8.240 nan 0.000 0.444 239 M N 1.061 120.392 119.600 -0.449 0.000 2.229 239 M HA 0.140 4.590 4.480 -0.050 0.000 0.264 239 M C 2.739 178.865 176.300 -0.289 0.000 1.063 239 M CA 0.921 55.960 55.300 -0.435 0.000 1.114 239 M CB -1.607 30.593 32.600 -0.666 0.000 1.387 239 M HN 0.311 nan 8.290 nan 0.000 0.420 240 A N 0.387 123.041 122.820 -0.276 0.000 1.873 240 A HA -0.170 4.121 4.320 -0.050 0.000 0.215 240 A C 2.315 179.821 177.584 -0.130 0.000 1.186 240 A CA 1.609 53.529 52.037 -0.195 0.000 0.616 240 A CB -0.495 18.395 19.000 -0.184 0.000 0.823 240 A HN 0.462 nan 8.150 nan 0.000 0.442 241 K N -0.070 120.259 120.400 -0.119 0.000 2.057 241 K HA -0.132 4.158 4.320 -0.050 0.000 0.207 241 K C 1.999 178.551 176.600 -0.081 0.000 1.049 241 K CA 1.651 57.889 56.287 -0.082 0.000 0.931 241 K CB -0.171 32.286 32.500 -0.072 0.000 0.714 241 K HN 0.416 nan 8.250 nan 0.000 0.440 242 K N 0.419 120.758 120.400 -0.101 0.000 2.211 242 K HA -0.067 4.223 4.320 -0.050 0.000 0.203 242 K C 2.095 178.648 176.600 -0.078 0.000 1.050 242 K CA 0.998 57.234 56.287 -0.085 0.000 0.945 242 K CB -0.070 32.371 32.500 -0.097 0.000 0.732 242 K HN 0.124 nan 8.250 nan 0.000 0.451 243 A N 1.236 124.001 122.820 -0.093 0.000 2.019 243 A HA -0.100 4.191 4.320 -0.050 0.000 0.219 243 A C 1.955 179.505 177.584 -0.057 0.000 1.164 243 A CA 1.111 53.101 52.037 -0.079 0.000 0.644 243 A CB -0.433 18.511 19.000 -0.094 0.000 0.805 243 A HN 0.177 nan 8.150 nan 0.000 0.449 244 L N -1.134 120.057 121.223 -0.053 0.000 2.418 244 L HA 0.001 4.311 4.340 -0.050 0.000 0.218 244 L C 1.002 177.853 176.870 -0.033 0.000 1.125 244 L CA 0.470 55.287 54.840 -0.039 0.000 0.835 244 L CB -0.209 41.829 42.059 -0.035 0.000 0.953 244 L HN 0.290 nan 8.230 nan 0.000 0.454 245 K N 0.000 120.378 120.400 -0.036 0.000 2.780 245 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 245 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 245 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543