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 3p24_1_D DATA FIRST_RESID 33 DATA SEQUENCE PVTASIDLQS VSYTDLATQL NDVSDFGKMI ILKDNGFNRQ VHVSMDKRTK DATA SEQUENCE IQLDNENVRL FNGRDKDSTN FILGDEFAVL RFYRNGESIS YIAYKEAQMM DATA SEQUENCE NEIAEFYAAP FKKTRAINEK EAFECIYDSR TRSAGKYPVS VKINVDKAKK DATA SEQUENCE ILNLPECDYI NDYIKTPQVP XXXXXXXXRA VPSEPKTVYV ICLRENGSTV DATA SEQUENCE YPNEVSAQMQ DAANSVYAVH GLKRYVNLHF VLYTTEYACP SGNADEGLDG DATA SEQUENCE FTASLKANPK AEGYDDQIYF LIRWGTWDNN ILGISWLNSY NVNTASDFKA DATA SEQUENCE SGMSTTQLMY PGVMAHELGH ILGANHADDP KDLMYSKYTG YLFHLSEKNM DATA SEQUENCE DIIAKNLGWE IADGD 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.287 177.300 -0.022 0.000 1.155 33 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 33 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 34 V N 3.235 123.134 119.914 -0.024 0.000 2.277 34 V HA 0.490 4.610 4.120 -0.001 0.000 0.269 34 V C -0.473 175.601 176.094 -0.032 0.000 1.036 34 V CA 0.039 62.322 62.300 -0.027 0.000 0.821 34 V CB 0.556 32.363 31.823 -0.027 0.000 1.052 34 V HN 0.281 nan 8.190 nan 0.000 0.462 35 T N 6.840 121.374 114.554 -0.033 0.000 2.888 35 T HA 0.423 4.772 4.350 -0.001 0.000 0.301 35 T C 0.630 175.301 174.700 -0.048 0.000 1.001 35 T CA 0.485 62.562 62.100 -0.038 0.000 1.147 35 T CB 0.921 69.768 68.868 -0.034 0.000 0.931 35 T HN 1.113 nan 8.240 nan 0.000 0.541 36 A N 3.784 126.569 122.820 -0.059 0.000 2.520 36 A HA 0.512 4.831 4.320 -0.001 0.000 0.235 36 A C 0.727 178.265 177.584 -0.077 0.000 1.065 36 A CA -0.398 51.595 52.037 -0.074 0.000 0.764 36 A CB 0.012 18.955 19.000 -0.095 0.000 1.002 36 A HN 1.024 nan 8.150 nan 0.000 0.502 37 S N 0.478 116.130 115.700 -0.080 0.000 2.579 37 S HA 0.740 5.210 4.470 -0.001 0.000 0.272 37 S C -0.905 173.644 174.600 -0.085 0.000 1.141 37 S CA -0.668 57.485 58.200 -0.078 0.000 0.843 37 S CB 1.118 64.280 63.200 -0.064 0.000 1.122 37 S HN 0.612 nan 8.310 nan 0.000 0.468 38 I N 1.913 122.430 120.570 -0.088 0.000 2.410 38 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 38 I C -1.047 175.017 176.117 -0.089 0.000 1.009 38 I CA -0.446 60.797 61.300 -0.094 0.000 1.111 38 I CB 1.715 39.654 38.000 -0.102 0.000 1.262 38 I HN 0.688 nan 8.210 nan 0.000 0.443 39 D N 7.016 127.375 120.400 -0.068 0.000 2.365 39 D HA 0.191 4.831 4.640 -0.001 0.000 0.237 39 D C 0.855 177.117 176.300 -0.064 0.000 1.190 39 D CA -0.008 53.964 54.000 -0.047 0.000 0.867 39 D CB 1.121 41.908 40.800 -0.021 0.000 1.050 39 D HN 0.458 nan 8.370 nan 0.000 0.491 40 L N 2.691 123.860 121.223 -0.090 0.000 2.465 40 L HA -0.075 4.264 4.340 -0.001 0.000 0.224 40 L C 2.013 178.891 176.870 0.014 0.000 1.145 40 L CA 0.453 55.193 54.840 -0.166 0.000 0.834 40 L CB -0.087 41.803 42.059 -0.282 0.000 0.944 40 L HN 0.378 nan 8.230 nan 0.000 0.451 41 Q N -0.148 119.674 119.800 0.037 0.000 2.472 41 Q HA -0.036 4.304 4.340 -0.001 0.000 0.208 41 Q C 1.513 177.550 176.000 0.061 0.000 0.958 41 Q CA 1.113 56.954 55.803 0.064 0.000 0.932 41 Q CB 0.315 29.085 28.738 0.054 0.000 1.007 41 Q HN 0.600 nan 8.270 nan 0.000 0.508 42 S N -2.322 113.403 115.700 0.043 0.000 3.067 42 S HA 0.128 4.597 4.470 -0.001 0.000 0.253 42 S C 0.010 174.633 174.600 0.037 0.000 0.942 42 S CA -0.520 57.709 58.200 0.048 0.000 1.197 42 S CB 0.079 63.305 63.200 0.043 0.000 1.143 42 S HN 0.009 nan 8.310 nan 0.000 0.638 43 V N 4.114 124.042 119.914 0.024 0.000 2.540 43 V HA 0.542 4.661 4.120 -0.001 0.000 0.297 43 V C 0.278 176.406 176.094 0.055 0.000 1.024 43 V CA 0.827 63.132 62.300 0.007 0.000 1.105 43 V CB 0.584 32.373 31.823 -0.058 0.000 0.938 43 V HN 0.778 nan 8.190 nan 0.000 0.482 44 S N 5.668 121.396 115.700 0.047 0.000 2.726 44 S HA 0.388 4.857 4.470 -0.001 0.000 0.308 44 S C 0.547 175.200 174.600 0.088 0.000 1.115 44 S CA -0.140 58.117 58.200 0.095 0.000 0.965 44 S CB 1.067 64.324 63.200 0.095 0.000 1.145 44 S HN 0.791 nan 8.310 nan 0.000 0.532 45 Y N 1.745 122.081 120.300 0.061 0.000 2.128 45 Y HA -0.191 4.359 4.550 -0.001 0.000 0.284 45 Y C 2.756 178.659 175.900 0.003 0.000 1.154 45 Y CA 2.904 61.028 58.100 0.039 0.000 1.149 45 Y CB -1.123 37.373 38.460 0.060 0.000 0.976 45 Y HN 0.905 nan 8.280 nan 0.000 0.505 46 T N -2.524 112.040 114.554 0.018 0.000 2.867 46 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 46 T C 1.547 176.155 174.700 -0.152 0.000 1.057 46 T CA 1.369 63.429 62.100 -0.067 0.000 1.136 46 T CB -0.517 68.388 68.868 0.062 0.000 0.874 46 T HN 0.327 nan 8.240 nan 0.000 0.466 47 D N 1.695 122.028 120.400 -0.111 0.000 2.092 47 D HA -0.022 4.617 4.640 -0.001 0.000 0.193 47 D C 2.184 178.365 176.300 -0.197 0.000 0.994 47 D CA 0.997 54.924 54.000 -0.122 0.000 0.828 47 D CB -0.454 40.299 40.800 -0.078 0.000 0.963 47 D HN 0.358 nan 8.370 nan 0.000 0.450 48 L N 0.677 121.758 121.223 -0.236 0.000 2.046 48 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 48 L C 2.574 179.198 176.870 -0.410 0.000 1.077 48 L CA 1.153 55.822 54.840 -0.285 0.000 0.747 48 L CB -0.375 41.556 42.059 -0.214 0.000 0.896 48 L HN -0.023 nan 8.230 nan 0.000 0.432 49 A N 0.172 122.672 122.820 -0.534 0.000 1.877 49 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 49 A C 2.455 179.854 177.584 -0.308 0.000 1.186 49 A CA 2.339 54.080 52.037 -0.493 0.000 0.620 49 A CB -1.090 17.525 19.000 -0.642 0.000 0.822 49 A HN 0.518 nan 8.150 nan 0.000 0.443 50 T N -2.674 111.733 114.554 -0.246 0.000 2.788 50 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 50 T C 1.880 176.461 174.700 -0.198 0.000 1.044 50 T CA 1.510 63.508 62.100 -0.171 0.000 1.139 50 T CB -0.348 68.447 68.868 -0.122 0.000 0.867 50 T HN 0.416 nan 8.240 nan 0.000 0.454 51 Q N 1.087 120.737 119.800 -0.249 0.000 2.049 51 Q HA 0.169 4.508 4.340 -0.001 0.000 0.198 51 Q C 2.616 178.383 176.000 -0.388 0.000 0.971 51 Q CA 1.083 56.715 55.803 -0.284 0.000 0.833 51 Q CB -0.559 28.005 28.738 -0.290 0.000 0.896 51 Q HN 0.540 nan 8.270 nan 0.000 0.434 52 L N 1.094 121.992 121.223 -0.542 0.000 2.093 52 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 52 L C 1.881 178.474 176.870 -0.461 0.000 1.085 52 L CA 0.671 55.021 54.840 -0.818 0.000 0.755 52 L CB -0.455 40.871 42.059 -1.221 0.000 0.904 52 L HN 0.177 nan 8.230 nan 0.000 0.435 53 N N -0.042 118.498 118.700 -0.268 0.000 2.381 53 N HA -0.191 4.549 4.740 -0.001 0.000 0.182 53 N C 1.232 176.699 175.510 -0.071 0.000 1.025 53 N CA 1.157 54.147 53.050 -0.100 0.000 0.888 53 N CB -0.181 38.261 38.487 -0.075 0.000 0.965 53 N HN 0.325 nan 8.380 nan 0.000 0.438 54 D N -0.148 120.181 120.400 -0.119 0.000 2.349 54 D HA 0.007 4.646 4.640 -0.001 0.000 0.224 54 D C -0.317 175.942 176.300 -0.068 0.000 1.029 54 D CA 0.004 53.953 54.000 -0.085 0.000 0.879 54 D CB 0.401 41.139 40.800 -0.102 0.000 0.906 54 D HN -0.163 nan 8.370 nan 0.000 0.528 55 V N 1.904 121.774 119.914 -0.074 0.000 2.421 55 V HA 0.135 4.254 4.120 -0.001 0.000 0.271 55 V C 0.864 176.991 176.094 0.056 0.000 1.031 55 V CA -0.236 62.050 62.300 -0.022 0.000 1.032 55 V CB 0.491 32.313 31.823 -0.002 0.000 1.009 55 V HN 0.249 nan 8.190 nan 0.000 0.477 56 S N 2.982 118.718 115.700 0.061 0.000 2.671 56 S HA 0.236 4.705 4.470 -0.001 0.000 0.272 56 S C 0.891 175.556 174.600 0.108 0.000 1.174 56 S CA -0.558 57.706 58.200 0.105 0.000 1.004 56 S CB 0.869 64.164 63.200 0.158 0.000 1.077 56 S HN 0.609 nan 8.310 nan 0.000 0.553 57 D N 0.166 120.626 120.400 0.100 0.000 2.190 57 D HA -0.061 4.579 4.640 -0.001 0.000 0.200 57 D C 0.935 177.140 176.300 -0.158 0.000 0.992 57 D CA 1.374 55.329 54.000 -0.074 0.000 0.854 57 D CB -0.396 40.266 40.800 -0.231 0.000 0.936 57 D HN 0.595 nan 8.370 nan 0.000 0.462 58 F N -0.171 119.802 119.950 0.038 0.000 2.765 58 F HA 0.327 4.853 4.527 -0.001 0.000 0.302 58 F C 1.657 177.531 175.800 0.122 0.000 1.111 58 F CA 0.343 58.385 58.000 0.071 0.000 1.359 58 F CB 0.057 39.090 39.000 0.056 0.000 1.097 58 F HN -0.077 nan 8.300 nan 0.000 0.577 59 G N 1.302 110.211 108.800 0.181 0.000 2.795 59 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.664 59 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.664 59 G C -0.861 173.953 174.900 -0.143 0.000 1.381 59 G CA -0.595 44.486 45.100 -0.031 0.000 0.853 59 G HN 0.375 nan 8.290 nan 0.000 0.545 60 K N -0.529 119.610 120.400 -0.435 0.000 2.525 60 K HA 0.631 4.950 4.320 -0.001 0.000 0.254 60 K C -0.046 176.371 176.600 -0.306 0.000 0.934 60 K CA -1.000 55.135 56.287 -0.254 0.000 0.802 60 K CB 1.035 33.426 32.500 -0.181 0.000 1.295 60 K HN 0.485 nan 8.250 nan 0.000 0.433 61 M N 4.971 124.504 119.600 -0.111 0.000 2.162 61 M HA 0.359 4.838 4.480 -0.001 0.000 0.356 61 M C -0.566 175.691 176.300 -0.072 0.000 1.303 61 M CA -0.130 55.148 55.300 -0.036 0.000 1.116 61 M CB 0.160 32.783 32.600 0.039 0.000 1.632 61 M HN 0.542 nan 8.290 nan 0.000 0.469 62 I N 4.390 124.919 120.570 -0.068 0.000 2.533 62 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 62 I C -0.411 175.671 176.117 -0.058 0.000 1.056 62 I CA -0.650 60.602 61.300 -0.080 0.000 1.057 62 I CB 2.296 40.224 38.000 -0.118 0.000 1.240 62 I HN 0.539 nan 8.210 nan 0.000 0.423 63 I N 6.416 126.944 120.570 -0.070 0.000 2.325 63 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 63 I C -0.370 175.689 176.117 -0.097 0.000 1.019 63 I CA -0.446 60.803 61.300 -0.084 0.000 1.302 63 I CB 0.886 38.837 38.000 -0.082 0.000 1.401 63 I HN 0.282 nan 8.210 nan 0.000 0.485 64 L N 7.841 128.990 121.223 -0.124 0.000 2.264 64 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 64 L C -0.133 176.686 176.870 -0.084 0.000 1.044 64 L CA -0.514 54.248 54.840 -0.131 0.000 0.807 64 L CB 0.415 42.340 42.059 -0.224 0.000 1.192 64 L HN 0.508 nan 8.230 nan 0.000 0.425 65 K N 2.402 122.783 120.400 -0.031 0.000 2.270 65 K HA 0.466 4.786 4.320 -0.001 0.000 0.255 65 K C -1.245 175.434 176.600 0.133 0.000 0.936 65 K CA -0.789 55.517 56.287 0.031 0.000 0.809 65 K CB 2.370 34.864 32.500 -0.009 0.000 1.131 65 K HN 0.362 nan 8.250 nan 0.000 0.427 66 D N 2.923 123.484 120.400 0.268 0.000 2.328 66 D HA 0.194 4.833 4.640 -0.001 0.000 0.243 66 D C -0.045 176.367 176.300 0.188 0.000 1.324 66 D CA -0.017 54.115 54.000 0.221 0.000 0.966 66 D CB 0.154 41.096 40.800 0.236 0.000 1.324 66 D HN 0.586 nan 8.370 nan 0.000 0.549 67 N N 1.779 120.546 118.700 0.111 0.000 1.276 67 N HA -0.269 4.470 4.740 -0.001 0.000 0.137 67 N C 1.435 177.001 175.510 0.094 0.000 0.642 67 N CA 2.030 55.130 53.050 0.084 0.000 0.986 67 N CB -1.234 37.296 38.487 0.072 0.000 1.277 67 N HN 0.516 nan 8.380 nan 0.000 0.495 68 G N 0.212 109.073 108.800 0.102 0.000 2.509 68 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.218 68 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.218 68 G C 0.524 175.496 174.900 0.120 0.000 1.124 68 G CA 0.499 45.654 45.100 0.091 0.000 0.776 68 G HN 0.452 nan 8.290 nan 0.000 0.547 69 F N 1.011 120.976 119.950 0.024 0.000 2.399 69 F HA 0.581 5.107 4.527 -0.001 0.000 0.342 69 F C -0.346 175.461 175.800 0.012 0.000 1.106 69 F CA -1.114 56.905 58.000 0.031 0.000 1.196 69 F CB 0.985 40.021 39.000 0.061 0.000 1.163 69 F HN -0.014 nan 8.300 nan 0.000 0.547 70 N N 4.348 122.523 118.700 -0.875 0.000 2.537 70 N HA 0.319 5.058 4.740 -0.001 0.000 0.281 70 N C -1.892 173.183 175.510 -0.725 0.000 1.097 70 N CA -0.756 51.932 53.050 -0.603 0.000 0.964 70 N CB 1.162 39.487 38.487 -0.270 0.000 1.588 70 N HN 0.754 nan 8.380 nan 0.000 0.511 71 R N 2.514 122.664 120.500 -0.583 0.000 2.538 71 R HA 0.332 4.672 4.340 -0.001 0.000 0.292 71 R C -1.411 174.781 176.300 -0.181 0.000 1.008 71 R CA -0.577 55.310 56.100 -0.355 0.000 0.896 71 R CB 1.356 31.483 30.300 -0.290 0.000 1.187 71 R HN 0.575 nan 8.270 nan 0.000 0.440 72 Q N 3.794 123.529 119.800 -0.109 0.000 2.256 72 Q HA 0.434 4.773 4.340 -0.001 0.000 0.254 72 Q C -0.944 175.054 176.000 -0.003 0.000 0.916 72 Q CA -0.677 55.096 55.803 -0.051 0.000 0.932 72 Q CB 1.513 30.230 28.738 -0.034 0.000 1.207 72 Q HN 0.509 nan 8.270 nan 0.000 0.426 73 V N 0.908 120.835 119.914 0.023 0.000 2.876 73 V HA 0.458 4.577 4.120 -0.001 0.000 0.312 73 V C -1.022 175.137 176.094 0.109 0.000 1.085 73 V CA -0.954 61.395 62.300 0.081 0.000 0.945 73 V CB 1.838 33.720 31.823 0.098 0.000 1.017 73 V HN 0.882 nan 8.190 nan 0.000 0.428 74 H N 3.035 122.141 119.070 0.060 0.000 2.597 74 H HA 0.656 5.211 4.556 -0.001 0.000 0.303 74 H C -1.343 174.038 175.328 0.088 0.000 1.057 74 H CA -0.206 55.876 56.048 0.056 0.000 1.261 74 H CB 1.736 31.528 29.762 0.049 0.000 1.397 74 H HN 0.678 nan 8.280 nan 0.000 0.461 75 V N 5.187 124.954 119.914 -0.246 0.000 2.472 75 V HA 0.263 4.383 4.120 -0.001 0.000 0.290 75 V C 0.090 176.123 176.094 -0.101 0.000 1.037 75 V CA -0.519 61.738 62.300 -0.071 0.000 0.908 75 V CB 1.470 33.195 31.823 -0.163 0.000 0.985 75 V HN 0.875 nan 8.190 nan 0.000 0.454 76 S N 4.447 120.205 115.700 0.098 0.000 2.568 76 S HA 0.793 5.262 4.470 -0.001 0.000 0.293 76 S C -0.668 174.033 174.600 0.168 0.000 1.089 76 S CA -0.882 57.385 58.200 0.113 0.000 0.945 76 S CB 1.854 65.125 63.200 0.117 0.000 1.077 76 S HN 0.617 nan 8.310 nan 0.000 0.485 77 M N 2.663 122.301 119.600 0.064 0.000 2.228 77 M HA 0.330 4.810 4.480 -0.001 0.000 0.351 77 M C -0.530 175.653 176.300 -0.194 0.000 1.233 77 M CA -0.172 54.986 55.300 -0.236 0.000 1.129 77 M CB 0.129 32.581 32.600 -0.247 0.000 1.604 77 M HN 0.754 nan 8.290 nan 0.000 0.457 78 D N 3.631 123.869 120.400 -0.270 0.000 2.365 78 D HA 0.154 4.793 4.640 -0.001 0.000 0.237 78 D C -0.161 176.041 176.300 -0.163 0.000 1.190 78 D CA 0.189 54.104 54.000 -0.141 0.000 0.867 78 D CB 0.546 41.303 40.800 -0.071 0.000 1.050 78 D HN 0.691 nan 8.370 nan 0.000 0.491 79 K N 2.371 122.688 120.400 -0.139 0.000 2.404 79 K HA 0.157 4.476 4.320 -0.001 0.000 0.194 79 K C 1.572 178.093 176.600 -0.131 0.000 1.023 79 K CA 0.108 56.315 56.287 -0.134 0.000 1.094 79 K CB 0.773 33.201 32.500 -0.120 0.000 0.841 79 K HN 0.234 nan 8.250 nan 0.000 0.523 80 R N -0.147 120.261 120.500 -0.153 0.000 2.140 80 R HA 0.080 4.419 4.340 -0.001 0.000 0.213 80 R C 0.217 176.497 176.300 -0.033 0.000 1.059 80 R CA 0.715 56.688 56.100 -0.211 0.000 1.000 80 R CB 0.393 30.337 30.300 -0.593 0.000 0.910 80 R HN -0.077 nan 8.270 nan 0.000 0.455 81 T N 1.291 115.869 114.554 0.041 0.000 2.807 81 T HA 0.371 4.721 4.350 -0.001 0.000 0.279 81 T C -0.633 174.072 174.700 0.009 0.000 0.993 81 T CA -0.672 61.515 62.100 0.145 0.000 0.970 81 T CB 2.240 71.291 68.868 0.304 0.000 0.950 81 T HN -0.055 nan 8.240 nan 0.000 0.441 82 K N 2.479 122.832 120.400 -0.080 0.000 2.203 82 K HA 0.743 5.062 4.320 -0.001 0.000 0.251 82 K C -0.867 175.715 176.600 -0.030 0.000 0.944 82 K CA -0.753 55.385 56.287 -0.248 0.000 0.829 82 K CB 1.912 33.925 32.500 -0.811 0.000 1.125 82 K HN 0.473 nan 8.250 nan 0.000 0.430 83 I N 2.381 122.979 120.570 0.046 0.000 2.534 83 I HA 0.192 4.361 4.170 -0.001 0.000 0.288 83 I C -1.181 175.059 176.117 0.205 0.000 1.077 83 I CA -0.863 60.562 61.300 0.208 0.000 1.051 83 I CB 2.247 40.346 38.000 0.165 0.000 1.234 83 I HN 0.417 nan 8.210 nan 0.000 0.425 84 Q N 5.883 125.858 119.800 0.293 0.000 2.353 84 Q HA 0.677 5.017 4.340 -0.001 0.000 0.268 84 Q C -1.302 174.846 176.000 0.247 0.000 1.045 84 Q CA -0.365 55.592 55.803 0.256 0.000 0.811 84 Q CB 2.966 31.871 28.738 0.278 0.000 1.305 84 Q HN 0.509 nan 8.270 nan 0.000 0.447 85 L N 2.798 124.149 121.223 0.214 0.000 2.318 85 L HA 0.417 4.756 4.340 -0.001 0.000 0.277 85 L C -0.617 176.359 176.870 0.176 0.000 1.008 85 L CA -0.555 54.399 54.840 0.191 0.000 0.846 85 L CB 1.099 43.264 42.059 0.177 0.000 1.220 85 L HN 0.721 nan 8.230 nan 0.000 0.423 86 D N 3.023 123.537 120.400 0.189 0.000 2.708 86 D HA -0.235 4.405 4.640 -0.001 0.000 0.236 86 D C 0.301 176.688 176.300 0.144 0.000 1.146 86 D CA 0.819 54.920 54.000 0.168 0.000 0.662 86 D CB -0.667 40.209 40.800 0.126 0.000 1.059 86 D HN 0.889 nan 8.370 nan 0.000 0.428 87 N N -1.166 117.633 118.700 0.165 0.000 2.948 87 N HA -0.191 4.549 4.740 -0.001 0.000 0.239 87 N C -0.412 175.180 175.510 0.136 0.000 0.954 87 N CA 1.292 54.428 53.050 0.144 0.000 0.941 87 N CB -0.844 37.706 38.487 0.104 0.000 1.101 87 N HN 0.609 nan 8.380 nan 0.000 0.579 88 E N 1.182 121.470 120.200 0.146 0.000 2.167 88 E HA 0.194 4.544 4.350 -0.001 0.000 0.284 88 E C 0.194 176.884 176.600 0.150 0.000 1.016 88 E CA -0.421 56.062 56.400 0.139 0.000 0.817 88 E CB 1.128 30.919 29.700 0.152 0.000 1.080 88 E HN 0.154 nan 8.360 nan 0.000 0.397 89 N N 2.889 121.662 118.700 0.121 0.000 2.488 89 N HA 0.117 4.856 4.740 -0.001 0.000 0.274 89 N C -1.188 174.377 175.510 0.092 0.000 1.111 89 N CA -0.165 52.948 53.050 0.106 0.000 0.974 89 N CB 0.799 39.333 38.487 0.079 0.000 1.089 89 N HN 0.112 nan 8.380 nan 0.000 0.465 90 V N 4.293 124.264 119.914 0.094 0.000 2.487 90 V HA 0.432 4.551 4.120 -0.001 0.000 0.298 90 V C -0.038 176.077 176.094 0.036 0.000 1.028 90 V CA -0.724 61.622 62.300 0.076 0.000 0.860 90 V CB 1.544 33.465 31.823 0.163 0.000 0.991 90 V HN 0.669 nan 8.190 nan 0.000 0.427 91 R N 4.178 124.686 120.500 0.014 0.000 2.604 91 R HA 0.780 5.119 4.340 -0.001 0.000 0.287 91 R C -1.200 175.065 176.300 -0.059 0.000 0.970 91 R CA -0.694 55.361 56.100 -0.075 0.000 0.946 91 R CB 1.912 32.145 30.300 -0.111 0.000 1.127 91 R HN 0.558 nan 8.270 nan 0.000 0.473 92 L N 2.680 123.781 121.223 -0.204 0.000 2.334 92 L HA 0.610 4.949 4.340 -0.001 0.000 0.273 92 L C -0.930 175.743 176.870 -0.328 0.000 1.013 92 L CA -0.720 54.084 54.840 -0.061 0.000 0.816 92 L CB 1.016 43.089 42.059 0.024 0.000 1.278 92 L HN 0.426 nan 8.230 nan 0.000 0.431 93 F N 0.199 120.230 119.950 0.135 0.000 2.576 93 F HA 0.492 5.019 4.527 -0.001 0.000 0.313 93 F C -0.033 175.911 175.800 0.240 0.000 1.078 93 F CA -0.857 57.227 58.000 0.139 0.000 0.921 93 F CB 1.807 40.840 39.000 0.056 0.000 1.232 93 F HN 0.348 nan 8.300 nan 0.000 0.459 94 N N 0.267 119.182 118.700 0.359 0.000 2.319 94 N HA 0.535 5.275 4.740 -0.001 0.000 0.305 94 N C -0.035 175.658 175.510 0.305 0.000 1.103 94 N CA -0.515 52.715 53.050 0.301 0.000 0.815 94 N CB 2.194 40.804 38.487 0.205 0.000 1.288 94 N HN 0.823 nan 8.380 nan 0.000 0.493 95 G N 0.299 109.269 108.800 0.282 0.000 2.563 95 G HA2 0.362 4.322 3.960 -0.001 0.000 0.283 95 G HA3 0.362 4.322 3.960 -0.001 0.000 0.283 95 G C 0.180 175.199 174.900 0.199 0.000 1.309 95 G CA -0.416 44.829 45.100 0.242 0.000 1.022 95 G HN 0.419 nan 8.290 nan 0.000 0.501 96 R N -0.897 119.711 120.500 0.179 0.000 2.726 96 R HA 0.144 4.483 4.340 -0.001 0.000 0.272 96 R C 0.912 177.277 176.300 0.109 0.000 1.097 96 R CA -0.454 55.724 56.100 0.130 0.000 1.198 96 R CB 0.359 30.720 30.300 0.101 0.000 1.114 96 R HN 0.448 nan 8.270 nan 0.000 0.550 97 D N 1.362 121.805 120.400 0.072 0.000 2.116 97 D HA -0.207 4.433 4.640 -0.001 0.000 0.193 97 D C 1.614 177.943 176.300 0.049 0.000 0.998 97 D CA 1.768 55.795 54.000 0.046 0.000 0.836 97 D CB -0.104 40.696 40.800 0.000 0.000 0.951 97 D HN 0.530 nan 8.370 nan 0.000 0.449 98 K N 0.478 120.906 120.400 0.046 0.000 2.442 98 K HA -0.107 4.212 4.320 -0.001 0.000 0.198 98 K C 0.723 177.370 176.600 0.078 0.000 1.044 98 K CA 1.161 57.477 56.287 0.047 0.000 0.948 98 K CB 0.121 32.642 32.500 0.035 0.000 0.762 98 K HN -0.023 nan 8.250 nan 0.000 0.472 99 D N 1.057 121.518 120.400 0.102 0.000 2.289 99 D HA -0.072 4.567 4.640 -0.001 0.000 0.207 99 D C 0.169 176.576 176.300 0.179 0.000 0.966 99 D CA 0.548 54.627 54.000 0.131 0.000 0.868 99 D CB 0.064 40.946 40.800 0.138 0.000 0.943 99 D HN 0.204 nan 8.370 nan 0.000 0.514 100 S N 0.262 116.066 115.700 0.173 0.000 3.378 100 S HA -0.179 4.291 4.470 -0.001 0.000 0.365 100 S C -0.544 174.256 174.600 0.333 0.000 0.951 100 S CA 0.533 58.876 58.200 0.239 0.000 1.274 100 S CB -1.219 62.098 63.200 0.196 0.000 0.915 100 S HN 0.214 nan 8.310 nan 0.000 0.513 101 T N 3.178 117.873 114.554 0.234 0.000 2.971 101 T HA 0.533 4.882 4.350 -0.001 0.000 0.304 101 T C -0.624 174.127 174.700 0.085 0.000 1.038 101 T CA -0.718 61.460 62.100 0.131 0.000 1.007 101 T CB 1.584 70.483 68.868 0.051 0.000 1.055 101 T HN 0.515 nan 8.240 nan 0.000 0.451 102 N N 1.051 119.731 118.700 -0.034 0.000 2.262 102 N HA 0.781 5.520 4.740 -0.001 0.000 0.295 102 N C -1.583 173.850 175.510 -0.129 0.000 1.161 102 N CA -0.724 52.365 53.050 0.064 0.000 0.767 102 N CB 1.990 40.560 38.487 0.138 0.000 1.499 102 N HN 0.409 nan 8.380 nan 0.000 0.476 103 F N 0.688 120.752 119.950 0.190 0.000 2.603 103 F HA 0.652 5.179 4.527 -0.001 0.000 0.317 103 F C -0.438 175.499 175.800 0.228 0.000 1.066 103 F CA -0.855 57.244 58.000 0.166 0.000 0.941 103 F CB 1.633 40.676 39.000 0.073 0.000 1.291 103 F HN 0.052 nan 8.300 nan 0.000 0.472 104 I N 2.615 123.411 120.570 0.377 0.000 2.582 104 I HA 0.483 4.652 4.170 -0.001 0.000 0.292 104 I C -1.700 174.480 176.117 0.106 0.000 1.066 104 I CA -0.908 60.551 61.300 0.264 0.000 1.053 104 I CB 2.436 40.590 38.000 0.257 0.000 1.241 104 I HN 0.313 nan 8.210 nan 0.000 0.421 105 L N 5.109 126.359 121.223 0.044 0.000 2.441 105 L HA 0.834 5.174 4.340 -0.001 0.000 0.270 105 L C -0.339 176.399 176.870 -0.219 0.000 0.973 105 L CA 0.186 54.954 54.840 -0.120 0.000 0.842 105 L CB 1.584 43.668 42.059 0.042 0.000 1.239 105 L HN 0.663 nan 8.230 nan 0.000 0.406 106 G N 2.197 110.677 108.800 -0.534 0.000 2.667 106 G HA2 0.342 4.302 3.960 -0.001 0.000 0.310 106 G HA3 0.342 4.302 3.960 -0.001 0.000 0.310 106 G C -0.196 174.659 174.900 -0.076 0.000 1.259 106 G CA -0.366 44.544 45.100 -0.316 0.000 1.019 106 G HN 0.565 nan 8.290 nan 0.000 0.496 107 D N -0.571 119.839 120.400 0.017 0.000 2.219 107 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 107 D C 1.921 178.178 176.300 -0.072 0.000 0.970 107 D CA 0.875 54.909 54.000 0.057 0.000 0.851 107 D CB 0.431 41.262 40.800 0.051 0.000 0.943 107 D HN 0.350 nan 8.370 nan 0.000 0.488 108 E N -0.779 119.402 120.200 -0.032 0.000 2.415 108 E HA 0.128 4.478 4.350 -0.001 0.000 0.197 108 E C 0.267 176.806 176.600 -0.103 0.000 1.007 108 E CA 0.010 56.384 56.400 -0.043 0.000 0.890 108 E CB 0.510 30.323 29.700 0.189 0.000 0.891 108 E HN 0.344 nan 8.360 nan 0.000 0.496 109 F N -1.258 118.573 119.950 -0.198 0.000 2.719 109 F HA 0.745 5.271 4.527 -0.001 0.000 0.309 109 F C -1.718 174.172 175.800 0.150 0.000 1.138 109 F CA -1.722 56.129 58.000 -0.249 0.000 0.943 109 F CB 0.902 39.331 39.000 -0.952 0.000 1.304 109 F HN -0.190 nan 8.300 nan 0.000 0.445 110 A N 1.405 124.288 122.820 0.105 0.000 2.515 110 A HA 0.866 5.186 4.320 -0.001 0.000 0.298 110 A C -2.084 175.621 177.584 0.201 0.000 1.059 110 A CA -0.875 51.169 52.037 0.012 0.000 0.698 110 A CB 1.854 20.807 19.000 -0.077 0.000 1.289 110 A HN 1.196 nan 8.150 nan 0.000 0.404 111 V N 1.703 121.742 119.914 0.208 0.000 2.638 111 V HA 0.595 4.715 4.120 -0.001 0.000 0.306 111 V C -1.089 175.129 176.094 0.205 0.000 1.052 111 V CA -0.503 61.942 62.300 0.240 0.000 0.885 111 V CB 1.565 33.550 31.823 0.270 0.000 0.999 111 V HN 0.923 nan 8.190 nan 0.000 0.424 112 L N 4.971 126.290 121.223 0.160 0.000 2.305 112 L HA 0.729 5.069 4.340 -0.001 0.000 0.284 112 L C -0.408 176.508 176.870 0.077 0.000 1.013 112 L CA -0.166 54.656 54.840 -0.030 0.000 0.819 112 L CB 1.288 43.330 42.059 -0.030 0.000 1.227 112 L HN 0.750 nan 8.230 nan 0.000 0.417 113 R N 5.363 125.848 120.500 -0.025 0.000 2.513 113 R HA 0.720 5.059 4.340 -0.001 0.000 0.301 113 R C -1.649 174.707 176.300 0.093 0.000 0.968 113 R CA -0.507 55.603 56.100 0.016 0.000 0.872 113 R CB 1.135 31.408 30.300 -0.045 0.000 1.177 113 R HN 0.741 nan 8.270 nan 0.000 0.444 114 F N 0.906 120.752 119.950 -0.175 0.000 2.754 114 F HA 0.545 5.071 4.527 -0.001 0.000 0.320 114 F C -1.947 173.729 175.800 -0.207 0.000 1.156 114 F CA -1.335 56.617 58.000 -0.080 0.000 0.950 114 F CB 1.111 40.111 39.000 0.001 0.000 1.388 114 F HN 0.232 nan 8.300 nan 0.000 0.485 115 Y N 0.795 121.102 120.300 0.012 0.000 2.377 115 Y HA 0.720 5.269 4.550 -0.001 0.000 0.339 115 Y C -0.376 175.501 175.900 -0.037 0.000 1.011 115 Y CA -0.843 57.198 58.100 -0.098 0.000 1.093 115 Y CB 2.011 40.473 38.460 0.002 0.000 1.201 115 Y HN 0.393 nan 8.280 nan 0.000 0.455 116 R N 2.312 122.784 120.500 -0.046 0.000 2.513 116 R HA 0.328 4.668 4.340 -0.001 0.000 0.301 116 R C -0.601 175.710 176.300 0.017 0.000 0.968 116 R CA -0.946 55.163 56.100 0.016 0.000 0.872 116 R CB 1.250 31.461 30.300 -0.148 0.000 1.177 116 R HN 0.764 nan 8.270 nan 0.000 0.444 117 N N 1.523 120.265 118.700 0.070 0.000 2.735 117 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 117 N C 0.603 176.143 175.510 0.050 0.000 1.083 117 N CA 1.477 54.556 53.050 0.049 0.000 0.703 117 N CB -0.816 37.680 38.487 0.016 0.000 1.005 117 N HN 1.165 nan 8.380 nan 0.000 0.550 118 G N -0.899 107.956 108.800 0.092 0.000 2.184 118 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 118 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 118 G C -0.180 174.825 174.900 0.176 0.000 0.975 118 G CA 0.812 45.974 45.100 0.104 0.000 0.642 118 G HN 0.584 nan 8.290 nan 0.000 0.536 119 E N 0.214 120.486 120.200 0.120 0.000 2.195 119 E HA 0.534 4.883 4.350 -0.001 0.000 0.271 119 E C -0.420 176.033 176.600 -0.245 0.000 0.923 119 E CA -0.440 55.946 56.400 -0.023 0.000 0.790 119 E CB 1.695 31.335 29.700 -0.100 0.000 1.155 119 E HN 0.088 nan 8.360 nan 0.000 0.402 120 S N 3.117 118.573 115.700 -0.406 0.000 2.448 120 S HA 0.313 4.782 4.470 -0.001 0.000 0.279 120 S C -0.405 173.863 174.600 -0.553 0.000 1.195 120 S CA -0.410 57.324 58.200 -0.777 0.000 1.051 120 S CB -0.144 62.711 63.200 -0.575 0.000 0.948 120 S HN 0.337 nan 8.310 nan 0.000 0.493 121 I N 4.213 124.387 120.570 -0.660 0.000 2.406 121 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 121 I C -0.143 175.714 176.117 -0.434 0.000 0.999 121 I CA -0.383 60.570 61.300 -0.577 0.000 1.124 121 I CB 2.118 39.665 38.000 -0.756 0.000 1.289 121 I HN 0.437 nan 8.210 nan 0.000 0.441 122 S N 5.135 120.639 115.700 -0.325 0.000 2.454 122 S HA 0.547 5.016 4.470 -0.001 0.000 0.306 122 S C -1.007 173.467 174.600 -0.210 0.000 1.100 122 S CA -0.477 57.627 58.200 -0.161 0.000 1.087 122 S CB 0.782 63.905 63.200 -0.128 0.000 1.019 122 S HN 0.263 nan 8.310 nan 0.000 0.480 123 Y N 2.336 122.626 120.300 -0.016 0.000 2.335 123 Y HA 0.534 5.083 4.550 -0.001 0.000 0.339 123 Y C 0.067 176.006 175.900 0.065 0.000 0.987 123 Y CA -0.667 57.443 58.100 0.017 0.000 1.140 123 Y CB 0.590 39.084 38.460 0.056 0.000 1.173 123 Y HN 0.471 nan 8.280 nan 0.000 0.486 124 I N 3.504 124.188 120.570 0.189 0.000 2.410 124 I HA 0.653 4.822 4.170 -0.001 0.000 0.286 124 I C -0.581 175.727 176.117 0.318 0.000 1.009 124 I CA -0.724 60.730 61.300 0.257 0.000 1.111 124 I CB 1.471 39.620 38.000 0.249 0.000 1.262 124 I HN 0.664 nan 8.210 nan 0.000 0.443 125 A N 6.233 129.254 122.820 0.335 0.000 2.332 125 A HA 0.721 5.041 4.320 -0.001 0.000 0.300 125 A C -1.474 176.347 177.584 0.395 0.000 1.153 125 A CA -0.344 51.907 52.037 0.356 0.000 0.764 125 A CB 0.529 19.699 19.000 0.284 0.000 1.174 125 A HN 0.538 nan 8.150 nan 0.000 0.467 126 Y N 1.368 121.834 120.300 0.277 0.000 2.334 126 Y HA 0.341 4.890 4.550 -0.001 0.000 0.328 126 Y C 1.551 177.492 175.900 0.068 0.000 1.130 126 Y CA -0.307 57.914 58.100 0.202 0.000 1.163 126 Y CB 1.923 40.479 38.460 0.160 0.000 1.207 126 Y HN 0.861 nan 8.280 nan 0.000 0.471 127 K N 0.906 121.221 120.400 -0.142 0.000 2.026 127 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 127 K C -0.165 176.414 176.600 -0.036 0.000 1.048 127 K CA 1.211 57.291 56.287 -0.345 0.000 0.929 127 K CB 0.161 32.164 32.500 -0.827 0.000 0.713 127 K HN 0.573 nan 8.250 nan 0.000 0.439 128 E N 0.207 120.424 120.200 0.027 0.000 2.289 128 E HA 0.070 4.420 4.350 -0.001 0.000 0.278 128 E C 0.533 177.201 176.600 0.113 0.000 1.032 128 E CA 0.193 56.629 56.400 0.059 0.000 0.854 128 E CB 1.579 31.311 29.700 0.055 0.000 1.046 128 E HN 0.331 nan 8.360 nan 0.000 0.409 129 A N 3.408 126.293 122.820 0.109 0.000 1.908 129 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 129 A C 2.029 179.773 177.584 0.267 0.000 1.181 129 A CA 1.949 54.098 52.037 0.187 0.000 0.627 129 A CB -0.353 18.685 19.000 0.064 0.000 0.818 129 A HN 0.693 nan 8.150 nan 0.000 0.445 130 Q N -1.606 118.303 119.800 0.183 0.000 2.050 130 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 130 Q C 2.063 178.114 176.000 0.085 0.000 0.980 130 Q CA 2.066 57.967 55.803 0.163 0.000 0.840 130 Q CB -0.216 28.579 28.738 0.096 0.000 0.898 130 Q HN 0.558 nan 8.270 nan 0.000 0.424 131 M N -0.035 119.599 119.600 0.057 0.000 2.117 131 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 131 M C 1.981 178.238 176.300 -0.072 0.000 1.065 131 M CA 1.554 56.839 55.300 -0.026 0.000 1.114 131 M CB -0.307 32.304 32.600 0.019 0.000 1.361 131 M HN 0.375 nan 8.290 nan 0.000 0.408 132 M N 0.062 119.700 119.600 0.064 0.000 2.117 132 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 132 M C 1.774 178.097 176.300 0.038 0.000 1.065 132 M CA 1.930 57.288 55.300 0.096 0.000 1.114 132 M CB -0.852 31.867 32.600 0.198 0.000 1.361 132 M HN 0.476 nan 8.290 nan 0.000 0.408 133 N N 0.051 118.771 118.700 0.034 0.000 2.084 133 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 133 N C 1.541 177.011 175.510 -0.066 0.000 1.030 133 N CA 2.008 55.008 53.050 -0.082 0.000 0.849 133 N CB -0.140 38.226 38.487 -0.202 0.000 1.012 133 N HN 0.568 nan 8.380 nan 0.000 0.423 134 E N -0.388 119.774 120.200 -0.064 0.000 2.085 134 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 134 E C 1.800 178.338 176.600 -0.103 0.000 0.994 134 E CA 0.864 57.210 56.400 -0.089 0.000 0.801 134 E CB -0.038 29.593 29.700 -0.115 0.000 0.743 134 E HN 0.402 nan 8.360 nan 0.000 0.453 135 I N 0.894 121.374 120.570 -0.151 0.000 2.252 135 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 135 I C 2.502 178.686 176.117 0.111 0.000 1.102 135 I CA 0.961 62.176 61.300 -0.141 0.000 1.385 135 I CB -1.186 36.637 38.000 -0.295 0.000 1.064 135 I HN 0.042 nan 8.210 nan 0.000 0.414 136 A N 0.701 123.597 122.820 0.127 0.000 1.883 136 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 136 A C 2.230 179.926 177.584 0.187 0.000 1.186 136 A CA 1.664 53.834 52.037 0.221 0.000 0.624 136 A CB -0.649 18.417 19.000 0.110 0.000 0.822 136 A HN 0.470 nan 8.150 nan 0.000 0.444 137 E N -1.371 118.869 120.200 0.068 0.000 2.077 137 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 137 E C 1.805 178.387 176.600 -0.030 0.000 0.989 137 E CA 1.338 57.748 56.400 0.016 0.000 0.800 137 E CB -0.320 29.369 29.700 -0.018 0.000 0.746 137 E HN 0.744 nan 8.360 nan 0.000 0.452 138 F N 0.432 120.247 119.950 -0.226 0.000 2.095 138 F HA -0.285 4.241 4.527 -0.001 0.000 0.298 138 F C 1.916 177.472 175.800 -0.406 0.000 1.104 138 F CA 1.600 59.360 58.000 -0.400 0.000 1.232 138 F CB -0.225 38.398 39.000 -0.628 0.000 0.987 138 F HN 0.001 nan 8.300 nan 0.000 0.475 139 Y N -0.288 119.841 120.300 -0.284 0.000 2.337 139 Y HA -0.022 4.528 4.550 -0.001 0.000 0.293 139 Y C 2.497 178.002 175.900 -0.658 0.000 1.123 139 Y CA 0.515 58.356 58.100 -0.433 0.000 1.201 139 Y CB -0.510 37.924 38.460 -0.042 0.000 1.011 139 Y HN 0.182 nan 8.280 nan 0.000 0.545 140 A N 0.035 122.614 122.820 -0.402 0.000 1.968 140 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 140 A C 2.346 179.795 177.584 -0.227 0.000 1.169 140 A CA 1.283 53.039 52.037 -0.469 0.000 0.638 140 A CB -0.936 18.060 19.000 -0.008 0.000 0.812 140 A HN 0.390 nan 8.150 nan 0.000 0.446 141 A N 0.590 123.262 122.820 -0.247 0.000 1.908 141 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 141 A C 0.188 177.621 177.584 -0.251 0.000 1.181 141 A CA 1.803 53.715 52.037 -0.207 0.000 0.627 141 A CB -1.628 17.243 19.000 -0.215 0.000 0.818 141 A HN 0.444 nan 8.150 nan 0.000 0.445 142 P HA -0.126 nan 4.420 nan 0.000 0.218 142 P C 0.814 177.805 177.300 -0.514 0.000 1.148 142 P CA 1.017 63.813 63.100 -0.506 0.000 0.822 142 P CB -0.191 31.067 31.700 -0.738 0.000 0.784 143 F N -0.603 119.207 119.950 -0.233 0.000 2.710 143 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 143 F C 2.014 177.748 175.800 -0.109 0.000 1.137 143 F CA 0.761 58.661 58.000 -0.166 0.000 1.444 143 F CB -0.491 38.398 39.000 -0.185 0.000 1.111 143 F HN -0.158 nan 8.300 nan 0.000 0.580 144 K N 0.583 120.992 120.400 0.016 0.000 2.167 144 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 144 K C 1.645 178.227 176.600 -0.030 0.000 1.052 144 K CA 0.742 57.029 56.287 -0.000 0.000 0.956 144 K CB -0.047 32.443 32.500 -0.018 0.000 0.735 144 K HN 0.168 nan 8.250 nan 0.000 0.451 145 K N 0.180 120.537 120.400 -0.072 0.000 2.439 145 K HA -0.019 4.300 4.320 -0.001 0.000 0.197 145 K C 1.208 177.772 176.600 -0.059 0.000 1.041 145 K CA 0.649 56.891 56.287 -0.074 0.000 0.970 145 K CB 0.210 32.646 32.500 -0.107 0.000 0.773 145 K HN 0.035 nan 8.250 nan 0.000 0.479 146 T N -0.460 114.067 114.554 -0.045 0.000 2.735 146 T HA 0.359 4.709 4.350 -0.001 0.000 0.262 146 T C -0.448 174.260 174.700 0.013 0.000 0.955 146 T CA -0.805 61.282 62.100 -0.021 0.000 1.022 146 T CB 0.823 69.674 68.868 -0.028 0.000 1.455 146 T HN -0.117 nan 8.240 nan 0.000 0.583 147 R N 0.073 120.588 120.500 0.025 0.000 2.531 147 R HA 0.761 5.100 4.340 -0.001 0.000 0.260 147 R C -0.716 175.614 176.300 0.050 0.000 1.144 147 R CA -0.424 55.693 56.100 0.028 0.000 1.171 147 R CB 0.375 30.686 30.300 0.018 0.000 1.199 147 R HN 0.604 nan 8.270 nan 0.000 0.594 148 A N 0.449 123.289 122.820 0.033 0.000 2.499 148 A HA 0.576 4.895 4.320 -0.001 0.000 0.280 148 A C -0.348 177.242 177.584 0.010 0.000 1.135 148 A CA -0.495 51.559 52.037 0.028 0.000 0.744 148 A CB 0.270 19.287 19.000 0.028 0.000 1.213 148 A HN 0.743 nan 8.150 nan 0.000 0.434 149 I N 0.791 121.363 120.570 0.003 0.000 3.486 149 I HA 0.085 4.254 4.170 -0.001 0.000 0.263 149 I C 0.777 176.883 176.117 -0.018 0.000 1.088 149 I CA 0.000 61.297 61.300 -0.006 0.000 1.548 149 I CB 0.195 38.193 38.000 -0.003 0.000 1.776 149 I HN 0.649 nan 8.210 nan 0.000 0.397 150 N N 1.527 120.214 118.700 -0.022 0.000 2.378 150 N HA 0.003 4.742 4.740 -0.001 0.000 0.243 150 N C 0.733 176.204 175.510 -0.064 0.000 1.137 150 N CA 0.095 53.122 53.050 -0.038 0.000 0.862 150 N CB -0.154 38.314 38.487 -0.031 0.000 1.116 150 N HN 0.433 nan 8.380 nan 0.000 0.499 151 E N 0.873 121.032 120.200 -0.070 0.000 2.072 151 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 151 E C 1.220 177.719 176.600 -0.168 0.000 0.982 151 E CA 0.756 57.081 56.400 -0.125 0.000 0.803 151 E CB 0.197 29.846 29.700 -0.085 0.000 0.755 151 E HN 0.142 nan 8.360 nan 0.000 0.453 152 K N 1.066 121.390 120.400 -0.127 0.000 2.074 152 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 152 K C 1.814 178.308 176.600 -0.176 0.000 1.048 152 K CA 1.804 58.002 56.287 -0.149 0.000 0.926 152 K CB 0.014 32.454 32.500 -0.100 0.000 0.713 152 K HN 0.185 nan 8.250 nan 0.000 0.444 153 E N -0.975 119.139 120.200 -0.144 0.000 2.110 153 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 153 E C 1.867 178.356 176.600 -0.184 0.000 0.988 153 E CA 1.131 57.442 56.400 -0.149 0.000 0.804 153 E CB -0.086 29.549 29.700 -0.109 0.000 0.745 153 E HN 0.410 nan 8.360 nan 0.000 0.458 154 A N 0.497 123.203 122.820 -0.190 0.000 1.911 154 A HA 0.079 4.398 4.320 -0.001 0.000 0.212 154 A C 0.621 178.055 177.584 -0.250 0.000 1.189 154 A CA 0.418 52.337 52.037 -0.197 0.000 0.639 154 A CB 0.235 19.139 19.000 -0.161 0.000 0.839 154 A HN 0.249 nan 8.150 nan 0.000 0.449 155 F N -0.752 118.868 119.950 -0.550 0.000 2.588 155 F HA 0.607 5.133 4.527 -0.001 0.000 0.314 155 F C -1.087 174.481 175.800 -0.387 0.000 1.134 155 F CA -0.766 56.895 58.000 -0.565 0.000 0.961 155 F CB 1.507 39.901 39.000 -1.009 0.000 1.239 155 F HN 0.133 nan 8.300 nan 0.000 0.448 156 E N 5.471 124.976 120.200 -1.157 0.000 2.290 156 E HA 0.439 4.788 4.350 -0.001 0.000 0.274 156 E C -1.584 174.425 176.600 -0.984 0.000 0.889 156 E CA -0.726 55.130 56.400 -0.906 0.000 0.760 156 E CB 1.583 31.014 29.700 -0.450 0.000 1.206 156 E HN 0.798 nan 8.360 nan 0.000 0.419 157 C N 5.049 123.904 119.300 -0.741 0.000 2.585 157 C HA 0.353 4.812 4.460 -0.001 0.000 0.406 157 C C 0.168 174.890 174.990 -0.446 0.000 1.312 157 C CA -0.662 58.044 59.018 -0.520 0.000 1.924 157 C CB -0.820 26.692 27.740 -0.380 0.000 2.578 157 C HN 0.496 nan 8.230 nan 0.000 0.580 158 I N 3.795 124.118 120.570 -0.412 0.000 2.359 158 I HA 0.404 4.573 4.170 -0.001 0.000 0.294 158 I C -0.064 175.861 176.117 -0.319 0.000 0.987 158 I CA -0.230 60.936 61.300 -0.224 0.000 1.225 158 I CB 0.364 38.333 38.000 -0.052 0.000 1.366 158 I HN 0.632 nan 8.210 nan 0.000 0.466 159 Y N 3.455 123.771 120.300 0.027 0.000 2.650 159 Y HA 0.401 4.950 4.550 -0.001 0.000 0.331 159 Y C 0.581 176.511 175.900 0.048 0.000 1.082 159 Y CA -0.109 58.017 58.100 0.044 0.000 1.171 159 Y CB 0.960 39.440 38.460 0.032 0.000 1.326 159 Y HN 0.823 nan 8.280 nan 0.000 0.513 160 D N -0.438 120.126 120.400 0.273 0.000 3.507 160 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 160 D C -0.637 175.732 176.300 0.114 0.000 1.323 160 D CA 1.038 55.135 54.000 0.161 0.000 1.106 160 D CB -1.315 39.556 40.800 0.118 0.000 0.619 160 D HN 0.682 nan 8.370 nan 0.000 0.732 161 S N -2.787 112.962 115.700 0.081 0.000 2.703 161 S HA 0.500 4.970 4.470 -0.001 0.000 0.273 161 S C 0.550 175.174 174.600 0.041 0.000 1.178 161 S CA 0.169 58.405 58.200 0.060 0.000 0.838 161 S CB 1.152 64.387 63.200 0.058 0.000 1.178 161 S HN 0.624 nan 8.310 nan 0.000 0.494 162 R N 0.748 121.264 120.500 0.027 0.000 2.134 162 R HA -0.123 4.216 4.340 -0.001 0.000 0.248 162 R C 1.700 178.009 176.300 0.016 0.000 1.143 162 R CA 2.410 58.518 56.100 0.014 0.000 0.957 162 R CB -1.634 28.668 30.300 0.004 0.000 0.867 162 R HN 0.854 nan 8.270 nan 0.000 0.441 163 T N -1.556 113.010 114.554 0.020 0.000 3.145 163 T HA 0.171 4.520 4.350 -0.001 0.000 0.255 163 T C 0.108 174.822 174.700 0.023 0.000 1.039 163 T CA -0.018 62.093 62.100 0.018 0.000 0.928 163 T CB -0.164 68.713 68.868 0.015 0.000 1.029 163 T HN 0.392 nan 8.240 nan 0.000 0.554 164 R N 0.208 120.727 120.500 0.032 0.000 2.873 164 R HA -0.178 4.161 4.340 -0.001 0.000 0.281 164 R C 0.298 176.621 176.300 0.039 0.000 0.933 164 R CA 0.814 56.937 56.100 0.038 0.000 0.712 164 R CB -2.467 27.850 30.300 0.029 0.000 1.780 164 R HN 0.202 nan 8.270 nan 0.000 0.488 165 S N 1.380 117.111 115.700 0.051 0.000 2.507 165 S HA 0.171 4.640 4.470 -0.001 0.000 0.235 165 S C 1.740 176.373 174.600 0.055 0.000 0.988 165 S CA 1.459 59.690 58.200 0.052 0.000 0.944 165 S CB -0.193 63.046 63.200 0.065 0.000 0.762 165 S HN 1.786 nan 8.310 nan 0.000 0.526 166 A N -1.425 121.431 122.820 0.059 0.000 1.528 166 A HA 0.117 4.436 4.320 -0.001 0.000 0.214 166 A C 1.674 179.296 177.584 0.062 0.000 0.567 166 A CA 1.044 53.108 52.037 0.044 0.000 1.144 166 A CB -1.896 17.120 19.000 0.027 0.000 1.446 166 A HN 1.896 nan 8.150 nan 0.000 0.716 167 G N -2.690 106.174 108.800 0.107 0.000 2.217 167 G HA2 0.446 4.405 3.960 -0.001 0.000 0.126 167 G HA3 0.446 4.405 3.960 -0.001 0.000 0.126 167 G C 0.573 175.587 174.900 0.191 0.000 1.293 167 G CA 1.267 46.474 45.100 0.179 0.000 1.219 167 G HN 1.912 nan 8.290 nan 0.000 0.477 168 K N -2.764 117.712 120.400 0.126 0.000 6.211 168 K HA -0.220 4.099 4.320 -0.001 0.000 0.464 168 K C -0.055 176.810 176.600 0.442 0.000 0.365 168 K CA 2.300 58.720 56.287 0.221 0.000 1.948 168 K CB -1.621 31.013 32.500 0.223 0.000 0.668 168 K HN 0.927 nan 8.250 nan 0.000 0.711 169 Y N 1.472 121.912 120.300 0.232 0.000 2.352 169 Y HA 0.436 4.986 4.550 -0.001 0.000 0.339 169 Y C -2.107 173.926 175.900 0.222 0.000 0.992 169 Y CA -2.562 55.672 58.100 0.223 0.000 1.100 169 Y CB 1.457 39.993 38.460 0.126 0.000 1.192 169 Y HN 0.008 nan 8.280 nan 0.000 0.458 170 P HA 0.045 nan 4.420 nan 0.000 0.272 170 P C 0.576 177.863 177.300 -0.020 0.000 1.223 170 P CA 0.003 62.920 63.100 -0.305 0.000 0.784 170 P CB 1.492 32.905 31.700 -0.478 0.000 0.923 171 V N -1.150 118.746 119.914 -0.030 0.000 3.644 171 V HA 0.205 4.324 4.120 -0.001 0.000 0.267 171 V C 0.580 176.734 176.094 0.099 0.000 1.277 171 V CA 0.913 63.260 62.300 0.079 0.000 1.096 171 V CB -0.674 31.205 31.823 0.094 0.000 0.828 171 V HN 0.754 nan 8.190 nan 0.000 0.446 172 S N -0.253 115.468 115.700 0.034 0.000 2.636 172 S HA 0.761 5.231 4.470 -0.001 0.000 0.268 172 S C -0.985 173.603 174.600 -0.020 0.000 1.159 172 S CA -0.101 58.151 58.200 0.087 0.000 0.815 172 S CB 1.692 64.984 63.200 0.153 0.000 1.130 172 S HN 1.471 nan 8.310 nan 0.000 0.471 173 V N -1.342 118.576 119.914 0.006 0.000 2.769 173 V HA 0.818 4.938 4.120 -0.001 0.000 0.312 173 V C -0.678 175.262 176.094 -0.257 0.000 1.061 173 V CA -0.810 61.397 62.300 -0.157 0.000 0.931 173 V CB 1.635 33.452 31.823 -0.010 0.000 1.010 173 V HN 1.164 nan 8.190 nan 0.000 0.433 174 K N 3.896 124.008 120.400 -0.480 0.000 2.265 174 K HA 0.709 5.029 4.320 -0.001 0.000 0.267 174 K C -1.472 174.822 176.600 -0.510 0.000 0.994 174 K CA -0.703 55.166 56.287 -0.697 0.000 0.860 174 K CB 1.373 33.381 32.500 -0.821 0.000 1.099 174 K HN 0.869 nan 8.250 nan 0.000 0.448 175 I N 3.573 123.888 120.570 -0.424 0.000 2.439 175 I HA 0.165 4.334 4.170 -0.001 0.000 0.285 175 I C -0.375 175.567 176.117 -0.292 0.000 1.021 175 I CA -0.998 60.148 61.300 -0.257 0.000 1.091 175 I CB 1.643 39.519 38.000 -0.207 0.000 1.242 175 I HN 0.514 nan 8.210 nan 0.000 0.439 176 N N 5.911 124.460 118.700 -0.251 0.000 2.469 176 N HA 0.157 4.896 4.740 -0.001 0.000 0.239 176 N C 0.652 176.064 175.510 -0.162 0.000 1.053 176 N CA -0.004 52.901 53.050 -0.242 0.000 0.937 176 N CB 1.669 40.017 38.487 -0.232 0.000 1.163 176 N HN 0.432 nan 8.380 nan 0.000 0.509 177 V N 3.083 122.891 119.914 -0.176 0.000 2.358 177 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 177 V C 1.569 177.597 176.094 -0.109 0.000 1.047 177 V CA 1.525 63.746 62.300 -0.133 0.000 1.035 177 V CB -0.241 31.494 31.823 -0.147 0.000 0.658 177 V HN 0.607 nan 8.190 nan 0.000 0.452 178 D N 0.040 120.369 120.400 -0.118 0.000 2.144 178 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 178 D C 2.211 178.472 176.300 -0.065 0.000 0.984 178 D CA 1.159 55.107 54.000 -0.085 0.000 0.834 178 D CB -0.130 40.619 40.800 -0.085 0.000 0.955 178 D HN 0.443 nan 8.370 nan 0.000 0.465 179 K N 0.712 121.068 120.400 -0.073 0.000 2.103 179 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 179 K C 2.185 178.781 176.600 -0.007 0.000 1.052 179 K CA 0.834 57.091 56.287 -0.049 0.000 0.945 179 K CB 0.015 32.471 32.500 -0.073 0.000 0.722 179 K HN -0.007 nan 8.250 nan 0.000 0.443 180 A N 2.010 124.838 122.820 0.014 0.000 1.902 180 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 180 A C 1.894 179.493 177.584 0.025 0.000 1.181 180 A CA 1.461 53.575 52.037 0.128 0.000 0.623 180 A CB -0.302 18.808 19.000 0.184 0.000 0.818 180 A HN 0.178 nan 8.150 nan 0.000 0.443 181 K N -0.193 120.176 120.400 -0.051 0.000 2.160 181 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 181 K C 1.871 178.435 176.600 -0.060 0.000 1.047 181 K CA 1.494 57.723 56.287 -0.096 0.000 0.930 181 K CB -0.039 32.401 32.500 -0.100 0.000 0.720 181 K HN 0.383 nan 8.250 nan 0.000 0.450 182 K N 0.365 120.749 120.400 -0.027 0.000 2.076 182 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 182 K C 2.107 178.702 176.600 -0.008 0.000 1.051 182 K CA 0.956 57.234 56.287 -0.016 0.000 0.949 182 K CB -0.090 32.404 32.500 -0.009 0.000 0.726 182 K HN 0.186 nan 8.250 nan 0.000 0.443 183 I N 1.357 121.938 120.570 0.019 0.000 2.286 183 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 183 I C 2.163 178.274 176.117 -0.010 0.000 1.104 183 I CA 1.013 62.338 61.300 0.041 0.000 1.397 183 I CB -0.238 37.848 38.000 0.145 0.000 1.072 183 I HN -0.011 nan 8.210 nan 0.000 0.417 184 L N 0.074 121.258 121.223 -0.065 0.000 2.478 184 L HA 0.004 4.343 4.340 -0.001 0.000 0.223 184 L C 0.226 177.025 176.870 -0.118 0.000 1.140 184 L CA 0.278 55.022 54.840 -0.160 0.000 0.842 184 L CB -0.746 41.148 42.059 -0.276 0.000 0.953 184 L HN 0.348 nan 8.230 nan 0.000 0.452 185 N N 1.881 120.533 118.700 -0.079 0.000 2.629 185 N HA -0.176 4.564 4.740 -0.001 0.000 0.278 185 N C -0.153 175.315 175.510 -0.070 0.000 1.102 185 N CA 0.079 53.093 53.050 -0.061 0.000 0.759 185 N CB -0.633 37.826 38.487 -0.046 0.000 0.911 185 N HN 0.286 nan 8.380 nan 0.000 0.553 186 L N 1.082 122.258 121.223 -0.078 0.000 2.474 186 L HA 0.064 4.403 4.340 -0.001 0.000 0.259 186 L C -0.634 176.221 176.870 -0.024 0.000 1.232 186 L CA -1.166 53.632 54.840 -0.069 0.000 0.821 186 L CB -0.088 41.909 42.059 -0.105 0.000 1.108 186 L HN 0.148 nan 8.230 nan 0.000 0.495 187 P HA -0.112 nan 4.420 nan 0.000 0.236 187 P C -0.091 177.199 177.300 -0.017 0.000 1.172 187 P CA 0.457 63.543 63.100 -0.023 0.000 0.759 187 P CB 0.037 31.710 31.700 -0.045 0.000 0.843 188 E N -1.011 119.199 120.200 0.017 0.000 2.260 188 E HA -0.169 4.181 4.350 -0.001 0.000 0.204 188 E C -0.802 175.773 176.600 -0.042 0.000 1.319 188 E CA 0.018 56.430 56.400 0.020 0.000 0.679 188 E CB -1.652 28.052 29.700 0.007 0.000 1.158 188 E HN 0.224 nan 8.360 nan 0.000 0.376 189 C N 1.240 120.482 119.300 -0.097 0.000 2.604 189 C HA 0.546 5.005 4.460 -0.001 0.000 0.396 189 C C 0.916 175.699 174.990 -0.345 0.000 1.282 189 C CA -0.329 58.502 59.018 -0.311 0.000 2.292 189 C CB 0.638 27.970 27.740 -0.680 0.000 2.633 189 C HN 0.530 nan 8.230 nan 0.000 0.620 190 D N -1.659 118.520 120.400 -0.368 0.000 2.895 190 D HA 0.418 5.057 4.640 -0.001 0.000 0.320 190 D C -1.098 174.997 176.300 -0.341 0.000 1.249 190 D CA -0.336 53.447 54.000 -0.362 0.000 0.997 190 D CB 0.758 41.461 40.800 -0.163 0.000 1.430 190 D HN 0.508 nan 8.370 nan 0.000 0.558 191 Y N -0.042 120.207 120.300 -0.085 0.000 2.750 191 Y HA 0.274 4.824 4.550 -0.001 0.000 0.247 191 Y C 1.248 177.120 175.900 -0.047 0.000 1.098 191 Y CA -0.451 57.615 58.100 -0.056 0.000 1.120 191 Y CB -0.479 37.900 38.460 -0.135 0.000 1.210 191 Y HN 0.281 nan 8.280 nan 0.000 0.601 192 I N -1.248 119.362 120.570 0.066 0.000 2.060 192 I HA -0.170 3.999 4.170 -0.001 0.000 0.233 192 I C 0.888 177.029 176.117 0.041 0.000 1.054 192 I CA 1.471 62.781 61.300 0.017 0.000 1.318 192 I CB -0.192 37.792 38.000 -0.028 0.000 1.054 192 I HN -0.018 nan 8.210 nan 0.000 0.395 193 N N 1.833 120.519 118.700 -0.024 0.000 2.714 193 N HA 0.047 4.787 4.740 -0.001 0.000 0.298 193 N C -0.247 175.180 175.510 -0.138 0.000 1.298 193 N CA 0.103 53.073 53.050 -0.133 0.000 1.007 193 N CB -0.185 38.232 38.487 -0.116 0.000 1.318 193 N HN 0.569 nan 8.380 nan 0.000 0.516 194 D N -0.538 119.838 120.400 -0.039 0.000 2.395 194 D HA -0.046 4.593 4.640 -0.001 0.000 0.226 194 D C -0.138 176.178 176.300 0.026 0.000 1.146 194 D CA -0.323 53.713 54.000 0.060 0.000 0.830 194 D CB -0.385 40.605 40.800 0.318 0.000 0.958 194 D HN 0.321 nan 8.370 nan 0.000 0.501 195 Y N -0.864 119.329 120.300 -0.178 0.000 2.544 195 Y HA 0.612 5.161 4.550 -0.001 0.000 0.342 195 Y C -0.917 174.838 175.900 -0.242 0.000 1.062 195 Y CA -1.880 56.056 58.100 -0.274 0.000 1.023 195 Y CB 0.878 39.051 38.460 -0.478 0.000 1.308 195 Y HN -0.065 nan 8.280 nan 0.000 0.457 196 I N -0.086 120.431 120.570 -0.088 0.000 3.108 196 I HA 0.802 4.972 4.170 -0.001 0.000 0.312 196 I C -1.245 174.955 176.117 0.138 0.000 1.095 196 I CA -1.377 59.840 61.300 -0.138 0.000 1.000 196 I CB 2.704 40.408 38.000 -0.494 0.000 1.229 196 I HN 0.701 nan 8.210 nan 0.000 0.454 197 K N 1.360 121.912 120.400 0.255 0.000 2.523 197 K HA 0.486 4.806 4.320 -0.001 0.000 0.257 197 K C -1.178 175.658 176.600 0.393 0.000 0.932 197 K CA -0.496 56.022 56.287 0.385 0.000 0.812 197 K CB 2.467 35.097 32.500 0.217 0.000 1.326 197 K HN 0.932 nan 8.250 nan 0.000 0.433 198 T N 0.696 115.434 114.554 0.307 0.000 2.907 198 T HA 0.475 4.825 4.350 -0.001 0.000 0.284 198 T C -2.301 172.435 174.700 0.060 0.000 1.004 198 T CA -1.644 60.531 62.100 0.125 0.000 1.063 198 T CB 1.002 69.826 68.868 -0.074 0.000 0.992 198 T HN 0.285 nan 8.240 nan 0.000 0.483 199 P HA 0.112 nan 4.420 nan 0.000 0.267 199 P C -0.138 177.158 177.300 -0.007 0.000 1.201 199 P CA -0.374 62.737 63.100 0.019 0.000 0.775 199 P CB 0.288 31.996 31.700 0.014 0.000 0.854 200 Q N 0.502 120.297 119.800 -0.008 0.000 2.327 200 Q HA 0.365 4.705 4.340 -0.001 0.000 0.254 200 Q C -0.814 175.170 176.000 -0.027 0.000 0.952 200 Q CA -0.812 54.977 55.803 -0.023 0.000 0.884 200 Q CB 0.438 29.166 28.738 -0.018 0.000 1.224 200 Q HN 0.114 nan 8.270 nan 0.000 0.422 201 V N 3.084 122.975 119.914 -0.038 0.000 2.644 201 V HA 0.343 4.462 4.120 -0.001 0.000 0.295 201 V C -1.231 174.843 176.094 -0.033 0.000 1.053 201 V CA -1.386 60.891 62.300 -0.037 0.000 0.987 201 V CB 0.432 32.227 31.823 -0.048 0.000 1.006 201 V HN 0.936 nan 8.190 nan 0.000 0.472 212 A N 2.131 124.969 122.820 0.032 0.000 2.540 212 A HA 0.499 4.818 4.320 -0.001 0.000 0.291 212 A C -1.295 176.331 177.584 0.070 0.000 1.083 212 A CA -0.545 51.510 52.037 0.031 0.000 0.650 212 A CB 1.338 20.341 19.000 0.005 0.000 1.292 212 A HN 0.298 nan 8.150 nan 0.000 0.435 213 V N 2.948 122.880 119.914 0.029 0.000 2.599 213 V HA 0.278 4.397 4.120 -0.001 0.000 0.300 213 V C -1.624 174.415 176.094 -0.091 0.000 1.034 213 V CA -0.325 61.916 62.300 -0.098 0.000 1.115 213 V CB 0.163 31.869 31.823 -0.195 0.000 0.934 213 V HN 0.774 nan 8.190 nan 0.000 0.485 214 P HA 0.153 nan 4.420 nan 0.000 0.274 214 P C 0.857 178.119 177.300 -0.063 0.000 1.231 214 P CA -0.253 62.822 63.100 -0.042 0.000 0.790 214 P CB 0.869 32.569 31.700 0.000 0.000 0.951 215 S N 0.759 116.439 115.700 -0.033 0.000 2.399 215 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 215 S C 0.413 174.993 174.600 -0.033 0.000 1.022 215 S CA 0.828 59.009 58.200 -0.032 0.000 0.983 215 S CB -0.506 62.684 63.200 -0.016 0.000 0.803 215 S HN 0.638 nan 8.310 nan 0.000 0.480 216 E N 1.418 121.605 120.200 -0.023 0.000 2.293 216 E HA 0.487 4.837 4.350 -0.001 0.000 0.270 216 E C -3.108 173.488 176.600 -0.007 0.000 0.879 216 E CA -2.936 53.454 56.400 -0.017 0.000 0.756 216 E CB 1.594 31.294 29.700 0.000 0.000 1.208 216 E HN 0.107 nan 8.360 nan 0.000 0.428 217 P HA -0.047 nan 4.420 nan 0.000 0.266 217 P C -0.766 176.571 177.300 0.063 0.000 1.195 217 P CA -0.093 63.025 63.100 0.030 0.000 0.768 217 P CB 0.486 32.203 31.700 0.029 0.000 0.838 218 K N 1.974 122.435 120.400 0.102 0.000 2.379 218 K HA 0.135 4.454 4.320 -0.001 0.000 0.284 218 K C -0.441 176.225 176.600 0.109 0.000 1.044 218 K CA -0.064 56.291 56.287 0.112 0.000 0.974 218 K CB 0.014 32.601 32.500 0.145 0.000 0.962 218 K HN 0.371 nan 8.250 nan 0.000 0.474 219 T N 3.610 118.224 114.554 0.101 0.000 2.779 219 T HA 0.150 4.500 4.350 -0.001 0.000 0.296 219 T C -0.511 174.249 174.700 0.100 0.000 0.938 219 T CA -0.437 61.714 62.100 0.084 0.000 1.119 219 T CB 0.615 69.547 68.868 0.107 0.000 0.891 219 T HN 0.285 nan 8.240 nan 0.000 0.526 220 V N 5.041 124.972 119.914 0.027 0.000 2.409 220 V HA 0.320 4.439 4.120 -0.001 0.000 0.291 220 V C -0.686 175.354 176.094 -0.091 0.000 1.020 220 V CA -1.041 61.259 62.300 0.001 0.000 0.848 220 V CB 0.767 32.532 31.823 -0.097 0.000 0.990 220 V HN 0.753 nan 8.190 nan 0.000 0.430 221 Y N 3.189 123.419 120.300 -0.116 0.000 2.319 221 Y HA 0.404 4.953 4.550 -0.001 0.000 0.328 221 Y C 0.414 176.146 175.900 -0.278 0.000 1.133 221 Y CA -0.146 57.846 58.100 -0.179 0.000 1.265 221 Y CB 1.525 39.889 38.460 -0.161 0.000 1.218 221 Y HN 0.376 nan 8.280 nan 0.000 0.508 222 V N 6.522 126.310 119.914 -0.211 0.000 2.293 222 V HA 0.258 4.377 4.120 -0.001 0.000 0.275 222 V C -0.125 175.967 176.094 -0.003 0.000 1.021 222 V CA -0.714 61.477 62.300 -0.182 0.000 0.815 222 V CB 0.238 31.823 31.823 -0.397 0.000 1.025 222 V HN 0.562 nan 8.190 nan 0.000 0.448 223 I N 4.360 124.853 120.570 -0.128 0.000 2.281 223 I HA 0.254 4.423 4.170 -0.001 0.000 0.293 223 I C 0.067 176.217 176.117 0.054 0.000 1.085 223 I CA 0.059 61.283 61.300 -0.127 0.000 1.257 223 I CB 0.551 38.309 38.000 -0.405 0.000 1.430 223 I HN 0.498 nan 8.210 nan 0.000 0.489 224 C N 7.339 126.705 119.300 0.111 0.000 2.307 224 C HA 0.519 4.978 4.460 -0.001 0.000 0.340 224 C C 0.291 175.298 174.990 0.028 0.000 1.275 224 C CA -0.656 58.472 59.018 0.184 0.000 1.811 224 C CB -0.055 27.817 27.740 0.219 0.000 2.372 224 C HN 0.565 nan 8.230 nan 0.000 0.531 225 L N 4.124 125.412 121.223 0.108 0.000 2.342 225 L HA 0.483 4.822 4.340 -0.001 0.000 0.276 225 L C 0.485 177.406 176.870 0.083 0.000 0.997 225 L CA -0.402 54.475 54.840 0.061 0.000 0.838 225 L CB 0.693 42.879 42.059 0.211 0.000 1.224 225 L HN 0.676 nan 8.230 nan 0.000 0.416 226 R N 3.651 124.192 120.500 0.069 0.000 2.446 226 R HA 0.021 4.360 4.340 -0.001 0.000 0.314 226 R C 0.186 176.534 176.300 0.080 0.000 1.003 226 R CA -0.141 55.997 56.100 0.063 0.000 1.018 226 R CB 0.516 30.843 30.300 0.044 0.000 0.945 226 R HN 0.631 nan 8.270 nan 0.000 0.419 227 E N 3.556 123.798 120.200 0.070 0.000 2.442 227 E HA -0.148 4.202 4.350 -0.001 0.000 0.262 227 E C -0.381 176.247 176.600 0.047 0.000 1.004 227 E CA -0.296 56.152 56.400 0.080 0.000 0.928 227 E CB 0.544 30.282 29.700 0.064 0.000 0.937 227 E HN 0.504 nan 8.360 nan 0.000 0.446 228 N N 2.567 121.295 118.700 0.047 0.000 2.411 228 N HA -0.036 4.703 4.740 -0.001 0.000 0.265 228 N C 0.542 176.044 175.510 -0.014 0.000 1.266 228 N CA 1.460 54.522 53.050 0.019 0.000 0.889 228 N CB 0.474 38.967 38.487 0.010 0.000 1.069 228 N HN 0.756 nan 8.380 nan 0.000 0.476 229 G N 1.548 110.336 108.800 -0.020 0.000 2.195 229 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 229 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 229 G C 0.194 175.064 174.900 -0.050 0.000 0.984 229 G CA 0.458 45.535 45.100 -0.038 0.000 0.633 229 G HN 0.868 nan 8.290 nan 0.000 0.525 230 S N 0.367 116.041 115.700 -0.043 0.000 2.562 230 S HA 0.654 5.123 4.470 -0.001 0.000 0.275 230 S C 0.309 174.843 174.600 -0.111 0.000 1.281 230 S CA 0.807 58.977 58.200 -0.051 0.000 1.045 230 S CB 1.067 64.256 63.200 -0.018 0.000 0.962 230 S HN 0.487 nan 8.310 nan 0.000 0.503 231 T N 4.231 118.675 114.554 -0.183 0.000 2.771 231 T HA 0.563 4.913 4.350 -0.001 0.000 0.281 231 T C -0.326 174.068 174.700 -0.510 0.000 0.982 231 T CA -0.584 61.285 62.100 -0.385 0.000 0.978 231 T CB 0.973 69.548 68.868 -0.489 0.000 0.930 231 T HN 0.722 nan 8.240 nan 0.000 0.447 232 V N 1.235 120.831 119.914 -0.530 0.000 2.960 232 V HA 0.753 4.873 4.120 -0.001 0.000 0.315 232 V C -1.650 174.027 176.094 -0.695 0.000 1.087 232 V CA -1.259 60.782 62.300 -0.432 0.000 0.982 232 V CB 1.336 33.112 31.823 -0.079 0.000 1.039 232 V HN 0.761 nan 8.190 nan 0.000 0.437 233 Y N 2.321 122.581 120.300 -0.067 0.000 2.335 233 Y HA 0.552 5.101 4.550 -0.001 0.000 0.338 233 Y C -1.733 174.115 175.900 -0.088 0.000 0.977 233 Y CA -2.281 55.747 58.100 -0.120 0.000 1.114 233 Y CB 2.026 40.382 38.460 -0.174 0.000 1.182 233 Y HN 0.428 nan 8.280 nan 0.000 0.463 234 P HA -0.196 nan 4.420 nan 0.000 0.216 234 P C 0.972 177.921 177.300 -0.584 0.000 1.150 234 P CA 1.725 64.620 63.100 -0.341 0.000 0.837 234 P CB 0.267 31.660 31.700 -0.511 0.000 0.786 235 N N 0.621 118.946 118.700 -0.625 0.000 2.223 235 N HA -0.178 4.561 4.740 -0.001 0.000 0.185 235 N C 1.448 176.999 175.510 0.069 0.000 1.016 235 N CA 1.282 54.187 53.050 -0.242 0.000 0.863 235 N CB -0.644 37.888 38.487 0.074 0.000 0.983 235 N HN 0.269 nan 8.380 nan 0.000 0.429 236 E N 0.575 120.858 120.200 0.138 0.000 2.051 236 E HA -0.024 4.325 4.350 -0.001 0.000 0.189 236 E C 2.227 178.896 176.600 0.115 0.000 0.979 236 E CA 0.771 57.288 56.400 0.194 0.000 0.803 236 E CB 0.074 29.974 29.700 0.332 0.000 0.761 236 E HN 0.125 nan 8.360 nan 0.000 0.451 237 V N 1.411 121.373 119.914 0.081 0.000 2.295 237 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 237 V C 2.317 178.407 176.094 -0.006 0.000 1.049 237 V CA 1.921 64.243 62.300 0.036 0.000 1.024 237 V CB -0.493 31.349 31.823 0.031 0.000 0.648 237 V HN 0.185 nan 8.190 nan 0.000 0.447 238 S N 0.202 115.921 115.700 0.032 0.000 2.368 238 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 238 S C 2.218 176.827 174.600 0.014 0.000 1.030 238 S CA 1.419 59.650 58.200 0.053 0.000 0.999 238 S CB -0.516 62.833 63.200 0.248 0.000 0.844 238 S HN 0.660 nan 8.310 nan 0.000 0.459 239 A N 1.501 124.355 122.820 0.057 0.000 1.902 239 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 239 A C 2.174 179.748 177.584 -0.016 0.000 1.181 239 A CA 1.161 53.224 52.037 0.043 0.000 0.623 239 A CB -0.508 18.535 19.000 0.072 0.000 0.818 239 A HN 0.382 nan 8.150 nan 0.000 0.443 240 Q N -0.749 119.030 119.800 -0.035 0.000 2.084 240 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 240 Q C 2.188 178.083 176.000 -0.174 0.000 0.978 240 Q CA 1.667 57.426 55.803 -0.072 0.000 0.844 240 Q CB -0.395 28.307 28.738 -0.060 0.000 0.898 240 Q HN 0.785 nan 8.270 nan 0.000 0.426 241 M N 0.225 119.636 119.600 -0.315 0.000 2.099 241 M HA -0.202 4.277 4.480 -0.001 0.000 0.262 241 M C 2.379 178.373 176.300 -0.509 0.000 1.067 241 M CA 1.508 56.347 55.300 -0.769 0.000 1.124 241 M CB -0.335 31.556 32.600 -1.182 0.000 1.353 241 M HN 0.174 nan 8.290 nan 0.000 0.410 242 Q N 0.806 120.460 119.800 -0.244 0.000 2.061 242 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 242 Q C 1.360 177.349 176.000 -0.018 0.000 0.984 242 Q CA 2.002 57.770 55.803 -0.059 0.000 0.846 242 Q CB 0.006 28.757 28.738 0.022 0.000 0.902 242 Q HN 0.417 nan 8.270 nan 0.000 0.421 243 D N 0.061 120.434 120.400 -0.045 0.000 2.144 243 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 243 D C 1.730 177.992 176.300 -0.063 0.000 0.984 243 D CA 1.332 55.297 54.000 -0.058 0.000 0.834 243 D CB -0.310 40.451 40.800 -0.066 0.000 0.955 243 D HN 0.434 nan 8.370 nan 0.000 0.465 244 A N 1.197 123.991 122.820 -0.045 0.000 1.858 244 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 244 A C 2.348 179.954 177.584 0.038 0.000 1.190 244 A CA 2.360 54.407 52.037 0.017 0.000 0.617 244 A CB -0.855 18.190 19.000 0.075 0.000 0.827 244 A HN 0.233 nan 8.150 nan 0.000 0.443 245 A N 0.366 123.238 122.820 0.087 0.000 1.883 245 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 245 A C 1.863 179.265 177.584 -0.303 0.000 1.186 245 A CA 1.973 53.959 52.037 -0.085 0.000 0.624 245 A CB -0.718 18.397 19.000 0.193 0.000 0.822 245 A HN 0.548 nan 8.150 nan 0.000 0.444 246 N N 0.448 119.153 118.700 0.009 0.000 2.309 246 N HA -0.118 4.621 4.740 -0.001 0.000 0.182 246 N C 1.948 177.569 175.510 0.185 0.000 1.018 246 N CA 1.575 54.730 53.050 0.175 0.000 0.876 246 N CB -0.470 38.165 38.487 0.246 0.000 0.972 246 N HN 0.677 nan 8.380 nan 0.000 0.434 247 S N -0.395 115.338 115.700 0.055 0.000 2.402 247 S HA -0.033 4.436 4.470 -0.001 0.000 0.229 247 S C 2.031 176.741 174.600 0.183 0.000 1.021 247 S CA 0.752 59.024 58.200 0.120 0.000 0.974 247 S CB -0.530 62.653 63.200 -0.028 0.000 0.800 247 S HN 0.025 nan 8.310 nan 0.000 0.484 248 V N 0.744 120.660 119.914 0.005 0.000 2.346 248 V HA -0.059 4.060 4.120 -0.001 0.000 0.244 248 V C 2.224 178.324 176.094 0.010 0.000 1.037 248 V CA 1.552 63.819 62.300 -0.055 0.000 1.029 248 V CB -1.107 30.595 31.823 -0.200 0.000 0.663 248 V HN 0.558 nan 8.190 nan 0.000 0.454 249 Y N 0.621 121.001 120.300 0.134 0.000 2.274 249 Y HA -0.157 4.392 4.550 -0.001 0.000 0.290 249 Y C 2.539 178.495 175.900 0.093 0.000 1.145 249 Y CA 0.667 58.835 58.100 0.113 0.000 1.203 249 Y CB -0.453 38.078 38.460 0.118 0.000 0.984 249 Y HN 0.242 nan 8.280 nan 0.000 0.533 250 A N 0.094 123.065 122.820 0.252 0.000 2.125 250 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 250 A C 0.900 178.503 177.584 0.031 0.000 1.156 250 A CA 0.715 52.839 52.037 0.145 0.000 0.671 250 A CB -0.747 18.378 19.000 0.208 0.000 0.794 250 A HN 0.108 nan 8.150 nan 0.000 0.459 251 V N 1.128 121.047 119.914 0.008 0.000 2.383 251 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 251 V C 0.331 176.322 176.094 -0.172 0.000 1.036 251 V CA -0.556 61.640 62.300 -0.174 0.000 0.889 251 V CB 0.212 31.917 31.823 -0.196 0.000 0.985 251 V HN 0.626 nan 8.190 nan 0.000 0.459 252 H N 3.144 122.078 119.070 -0.227 0.000 2.655 252 H HA -0.200 4.356 4.556 -0.001 0.000 0.313 252 H C 1.516 176.788 175.328 -0.094 0.000 1.141 252 H CA 1.006 56.852 56.048 -0.336 0.000 1.138 252 H CB -1.142 27.992 29.762 -1.045 0.000 1.446 252 H HN 1.316 nan 8.280 nan 0.000 0.415 253 G N 0.328 109.202 108.800 0.123 0.000 2.395 253 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.300 253 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.300 253 G C 1.172 176.248 174.900 0.294 0.000 0.998 253 G CA 0.513 45.728 45.100 0.191 0.000 1.046 253 G HN 0.585 nan 8.290 nan 0.000 0.513 254 L N -0.665 120.724 121.223 0.276 0.000 2.465 254 L HA -0.008 4.331 4.340 -0.001 0.000 0.224 254 L C 2.844 179.973 176.870 0.431 0.000 1.145 254 L CA 1.643 56.715 54.840 0.387 0.000 0.834 254 L CB -0.183 42.009 42.059 0.223 0.000 0.944 254 L HN 0.682 nan 8.230 nan 0.000 0.451 255 K N 0.117 120.696 120.400 0.300 0.000 2.280 255 K HA -0.186 4.134 4.320 -0.001 0.000 0.202 255 K C 1.897 178.535 176.600 0.062 0.000 1.047 255 K CA 1.065 57.408 56.287 0.094 0.000 0.942 255 K CB -0.197 32.196 32.500 -0.178 0.000 0.739 255 K HN 0.258 nan 8.250 nan 0.000 0.457 256 R N -0.462 120.081 120.500 0.071 0.000 2.148 256 R HA -0.090 4.249 4.340 -0.001 0.000 0.227 256 R C 1.214 177.374 176.300 -0.233 0.000 1.103 256 R CA 1.564 57.583 56.100 -0.136 0.000 0.983 256 R CB -0.196 29.935 30.300 -0.282 0.000 0.874 256 R HN 0.374 nan 8.270 nan 0.000 0.451 257 Y N -0.945 119.427 120.300 0.121 0.000 2.558 257 Y HA 0.143 4.693 4.550 -0.001 0.000 0.273 257 Y C 0.739 176.715 175.900 0.127 0.000 1.100 257 Y CA -0.356 57.822 58.100 0.129 0.000 1.276 257 Y CB 0.870 39.428 38.460 0.163 0.000 1.196 257 Y HN -0.191 nan 8.280 nan 0.000 0.527 258 V N -1.780 118.318 119.914 0.307 0.000 2.971 258 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 258 V C -1.262 174.979 176.094 0.246 0.000 1.130 258 V CA -1.119 61.327 62.300 0.243 0.000 0.964 258 V CB 2.007 33.969 31.823 0.233 0.000 1.029 258 V HN 0.153 nan 8.190 nan 0.000 0.427 259 N N 3.163 121.963 118.700 0.167 0.000 2.399 259 N HA 0.634 5.374 4.740 -0.001 0.000 0.284 259 N C -1.223 174.350 175.510 0.105 0.000 1.025 259 N CA -0.723 52.420 53.050 0.156 0.000 0.885 259 N CB 2.218 40.731 38.487 0.043 0.000 1.339 259 N HN 0.655 nan 8.380 nan 0.000 0.487 260 L N 2.007 123.323 121.223 0.156 0.000 2.326 260 L HA 0.287 4.627 4.340 -0.001 0.000 0.278 260 L C 0.052 176.850 176.870 -0.120 0.000 1.092 260 L CA -0.303 54.486 54.840 -0.084 0.000 0.810 260 L CB 0.580 42.530 42.059 -0.181 0.000 1.153 260 L HN 0.519 nan 8.230 nan 0.000 0.439 261 H N 3.311 122.113 119.070 -0.447 0.000 2.860 261 H HA 0.404 4.959 4.556 -0.001 0.000 0.312 261 H C -1.173 173.915 175.328 -0.401 0.000 0.995 261 H CA -0.778 55.004 56.048 -0.442 0.000 1.311 261 H CB 0.785 30.025 29.762 -0.869 0.000 1.478 261 H HN 0.367 nan 8.280 nan 0.000 0.508 262 F N 4.824 124.904 119.950 0.216 0.000 2.394 262 F HA 0.326 4.852 4.527 -0.001 0.000 0.340 262 F C 0.092 176.060 175.800 0.280 0.000 1.105 262 F CA -0.602 57.516 58.000 0.197 0.000 1.124 262 F CB 1.341 40.425 39.000 0.140 0.000 1.145 262 F HN 0.245 nan 8.300 nan 0.000 0.505 263 V N 2.202 122.349 119.914 0.388 0.000 2.876 263 V HA 0.807 4.927 4.120 -0.001 0.000 0.312 263 V C -1.591 174.633 176.094 0.216 0.000 1.085 263 V CA -1.054 61.444 62.300 0.330 0.000 0.945 263 V CB 1.866 33.896 31.823 0.345 0.000 1.017 263 V HN 0.648 nan 8.190 nan 0.000 0.428 264 L N 5.157 126.508 121.223 0.213 0.000 2.381 264 L HA 0.920 5.260 4.340 -0.001 0.000 0.274 264 L C -0.931 176.061 176.870 0.203 0.000 0.988 264 L CA -0.227 54.683 54.840 0.116 0.000 0.824 264 L CB 1.698 43.837 42.059 0.133 0.000 1.263 264 L HN 0.944 nan 8.230 nan 0.000 0.410 265 Y N 0.198 120.578 120.300 0.133 0.000 2.728 265 Y HA 0.801 5.350 4.550 -0.001 0.000 0.330 265 Y C -0.634 175.332 175.900 0.110 0.000 1.234 265 Y CA -1.178 56.985 58.100 0.104 0.000 1.070 265 Y CB 0.826 39.339 38.460 0.087 0.000 1.300 265 Y HN 0.415 nan 8.280 nan 0.000 0.467 266 T N 1.220 115.964 114.554 0.317 0.000 2.882 266 T HA 0.432 4.782 4.350 -0.001 0.000 0.287 266 T C -0.374 174.475 174.700 0.248 0.000 0.992 266 T CA -0.422 61.800 62.100 0.202 0.000 1.076 266 T CB 1.352 70.302 68.868 0.136 0.000 0.961 266 T HN 0.769 nan 8.240 nan 0.000 0.490 267 T N 1.044 115.722 114.554 0.207 0.000 2.925 267 T HA 0.236 4.586 4.350 -0.001 0.000 0.285 267 T C 1.065 175.876 174.700 0.185 0.000 1.021 267 T CA -0.739 61.501 62.100 0.232 0.000 1.042 267 T CB 1.054 70.104 68.868 0.304 0.000 1.037 267 T HN 0.489 nan 8.240 nan 0.000 0.481 268 E N 1.772 122.076 120.200 0.174 0.000 2.347 268 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 268 E C -0.040 176.650 176.600 0.150 0.000 1.008 268 E CA 0.341 56.820 56.400 0.131 0.000 0.852 268 E CB -0.076 29.688 29.700 0.107 0.000 0.783 268 E HN 0.670 nan 8.360 nan 0.000 0.505 269 Y N 1.087 121.456 120.300 0.114 0.000 2.511 269 Y HA 0.228 4.777 4.550 -0.001 0.000 0.332 269 Y C -0.231 175.736 175.900 0.112 0.000 1.177 269 Y CA -0.336 57.842 58.100 0.131 0.000 1.422 269 Y CB 0.519 39.109 38.460 0.217 0.000 1.271 269 Y HN -0.128 nan 8.280 nan 0.000 0.550 270 A N 4.695 127.078 122.820 -0.728 0.000 2.475 270 A HA 0.545 4.864 4.320 -0.001 0.000 0.301 270 A C -1.037 176.018 177.584 -0.882 0.000 1.059 270 A CA -0.795 50.898 52.037 -0.574 0.000 0.710 270 A CB 0.354 19.209 19.000 -0.243 0.000 1.288 270 A HN 0.853 nan 8.150 nan 0.000 0.408 271 C N 3.240 122.326 119.300 -0.356 0.000 2.596 271 C HA 0.253 4.712 4.460 -0.001 0.000 0.414 271 C C -0.381 174.566 174.990 -0.070 0.000 1.396 271 C CA 0.071 59.052 59.018 -0.061 0.000 1.698 271 C CB -0.191 27.700 27.740 0.252 0.000 2.572 271 C HN 0.746 nan 8.230 nan 0.000 0.604 272 P HA -0.002 nan 4.420 nan 0.000 0.236 272 P C 0.329 177.644 177.300 0.024 0.000 1.177 272 P CA 0.918 64.017 63.100 -0.002 0.000 0.773 272 P CB 0.246 31.968 31.700 0.037 0.000 0.878 273 S N -2.370 113.366 115.700 0.059 0.000 2.776 273 S HA 0.572 5.042 4.470 -0.001 0.000 0.292 273 S C 1.161 175.820 174.600 0.098 0.000 1.187 273 S CA -0.091 58.145 58.200 0.060 0.000 0.834 273 S CB 0.734 63.970 63.200 0.059 0.000 1.199 273 S HN -0.061 nan 8.310 nan 0.000 0.514 274 G N 0.395 109.247 108.800 0.086 0.000 2.744 274 G HA2 0.064 4.023 3.960 -0.001 0.000 0.211 274 G HA3 0.064 4.023 3.960 -0.001 0.000 0.211 274 G C 0.419 175.453 174.900 0.223 0.000 1.143 274 G CA -0.196 44.977 45.100 0.122 0.000 0.788 274 G HN 0.709 nan 8.290 nan 0.000 0.534 275 N N 0.921 119.718 118.700 0.161 0.000 2.442 275 N HA 0.276 5.015 4.740 -0.001 0.000 0.265 275 N C 1.515 177.072 175.510 0.079 0.000 1.138 275 N CA 0.282 53.398 53.050 0.111 0.000 0.956 275 N CB 1.435 39.953 38.487 0.050 0.000 1.067 275 N HN 0.002 nan 8.380 nan 0.000 0.474 276 A N 4.271 127.068 122.820 -0.037 0.000 1.902 276 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 276 A C 1.514 178.926 177.584 -0.288 0.000 1.181 276 A CA 1.610 53.419 52.037 -0.380 0.000 0.623 276 A CB -0.249 18.482 19.000 -0.448 0.000 0.818 276 A HN 0.742 nan 8.150 nan 0.000 0.443 277 D N -0.748 119.542 120.400 -0.185 0.000 2.097 277 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 277 D C 1.921 178.153 176.300 -0.113 0.000 0.989 277 D CA 1.474 55.361 54.000 -0.189 0.000 0.827 277 D CB -0.288 40.424 40.800 -0.147 0.000 0.966 277 D HN 0.713 nan 8.370 nan 0.000 0.456 278 E N 0.192 120.372 120.200 -0.034 0.000 2.077 278 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 278 E C 2.188 178.845 176.600 0.096 0.000 0.989 278 E CA 1.223 57.646 56.400 0.038 0.000 0.800 278 E CB -0.265 29.471 29.700 0.059 0.000 0.746 278 E HN 0.285 nan 8.360 nan 0.000 0.452 279 G N 1.403 110.256 108.800 0.088 0.000 2.446 279 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 279 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 279 G C 1.485 176.494 174.900 0.182 0.000 1.168 279 G CA 0.935 46.154 45.100 0.199 0.000 0.771 279 G HN 0.313 nan 8.290 nan 0.000 0.551 280 L N 0.857 122.075 121.223 -0.008 0.000 2.072 280 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 280 L C 2.171 179.121 176.870 0.134 0.000 1.079 280 L CA 2.351 57.199 54.840 0.013 0.000 0.752 280 L CB -0.753 41.155 42.059 -0.252 0.000 0.906 280 L HN 0.205 nan 8.230 nan 0.000 0.436 281 D N -0.712 119.742 120.400 0.089 0.000 2.104 281 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 281 D C 2.149 178.543 176.300 0.156 0.000 0.994 281 D CA 1.538 55.667 54.000 0.215 0.000 0.830 281 D CB -0.429 40.463 40.800 0.154 0.000 0.959 281 D HN 0.433 nan 8.370 nan 0.000 0.452 282 G N -0.811 108.081 108.800 0.153 0.000 2.408 282 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 282 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 282 G C 1.626 176.365 174.900 -0.268 0.000 1.150 282 G CA 0.543 45.724 45.100 0.135 0.000 0.776 282 G HN 0.409 nan 8.290 nan 0.000 0.542 283 F N 1.780 121.378 119.950 -0.586 0.000 2.075 283 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 283 F C 2.907 178.455 175.800 -0.419 0.000 1.113 283 F CA 1.941 59.432 58.000 -0.848 0.000 1.218 283 F CB -0.171 38.603 39.000 -0.377 0.000 0.984 283 F HN 0.117 nan 8.300 nan 0.000 0.472 284 T N 0.736 115.118 114.554 -0.287 0.000 2.720 284 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 284 T C 2.126 176.609 174.700 -0.361 0.000 1.037 284 T CA 1.344 63.248 62.100 -0.326 0.000 1.144 284 T CB -0.799 68.101 68.868 0.054 0.000 0.864 284 T HN 0.418 nan 8.240 nan 0.000 0.444 285 A N 1.874 124.565 122.820 -0.215 0.000 1.940 285 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 285 A C 2.595 180.022 177.584 -0.261 0.000 1.176 285 A CA 2.287 54.215 52.037 -0.181 0.000 0.631 285 A CB -0.940 18.022 19.000 -0.065 0.000 0.814 285 A HN 0.622 nan 8.150 nan 0.000 0.446 286 S N -0.188 115.313 115.700 -0.331 0.000 2.402 286 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 286 S C 1.878 176.225 174.600 -0.422 0.000 1.021 286 S CA 1.300 59.328 58.200 -0.286 0.000 0.974 286 S CB -0.659 62.399 63.200 -0.236 0.000 0.800 286 S HN 0.461 nan 8.310 nan 0.000 0.484 287 L N 0.867 121.665 121.223 -0.707 0.000 2.027 287 L HA -0.013 4.327 4.340 -0.001 0.000 0.206 287 L C 2.830 178.984 176.870 -1.194 0.000 1.074 287 L CA 1.466 55.662 54.840 -1.073 0.000 0.745 287 L CB -0.472 40.680 42.059 -1.512 0.000 0.898 287 L HN 0.282 nan 8.230 nan 0.000 0.433 288 K N 0.192 120.068 120.400 -0.874 0.000 2.147 288 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 288 K C 1.949 178.391 176.600 -0.262 0.000 1.049 288 K CA 1.297 57.304 56.287 -0.466 0.000 0.936 288 K CB -0.180 32.195 32.500 -0.209 0.000 0.722 288 K HN 0.276 nan 8.250 nan 0.000 0.446 289 A N 1.167 123.839 122.820 -0.246 0.000 2.251 289 A HA -0.012 4.307 4.320 -0.001 0.000 0.209 289 A C 0.539 178.057 177.584 -0.109 0.000 1.187 289 A CA 0.063 52.022 52.037 -0.131 0.000 0.823 289 A CB -0.108 18.836 19.000 -0.093 0.000 0.846 289 A HN 0.111 nan 8.150 nan 0.000 0.486 290 N N 0.442 119.045 118.700 -0.163 0.000 2.462 290 N HA 0.303 5.042 4.740 -0.001 0.000 0.242 290 N C -2.156 173.328 175.510 -0.043 0.000 1.010 290 N CA -2.225 50.766 53.050 -0.097 0.000 0.939 290 N CB 1.429 39.844 38.487 -0.121 0.000 1.127 290 N HN -0.097 nan 8.380 nan 0.000 0.509 291 P HA -0.190 nan 4.420 nan 0.000 0.217 291 P C 1.219 178.557 177.300 0.063 0.000 1.148 291 P CA 1.001 64.119 63.100 0.030 0.000 0.828 291 P CB 0.374 32.088 31.700 0.023 0.000 0.783 292 K N 0.395 120.826 120.400 0.050 0.000 2.211 292 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 292 K C 1.634 178.312 176.600 0.130 0.000 1.047 292 K CA 1.658 57.986 56.287 0.069 0.000 0.935 292 K CB -0.564 31.955 32.500 0.032 0.000 0.728 292 K HN 0.071 nan 8.250 nan 0.000 0.452 293 A N 0.961 123.866 122.820 0.141 0.000 2.218 293 A HA 0.010 4.329 4.320 -0.001 0.000 0.209 293 A C 0.626 178.521 177.584 0.519 0.000 1.168 293 A CA -0.134 52.077 52.037 0.290 0.000 0.804 293 A CB -0.198 18.863 19.000 0.102 0.000 0.834 293 A HN 0.472 nan 8.150 nan 0.000 0.482 294 E N -0.553 119.847 120.200 0.334 0.000 2.502 294 E HA 0.262 4.611 4.350 -0.001 0.000 0.261 294 E C 1.285 178.003 176.600 0.196 0.000 0.974 294 E CA 0.863 57.416 56.400 0.254 0.000 0.936 294 E CB 0.025 29.807 29.700 0.136 0.000 0.926 294 E HN 0.662 nan 8.360 nan 0.000 0.459 295 G N 3.661 112.476 108.800 0.026 0.000 2.199 295 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 295 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 295 G C 0.142 174.785 174.900 -0.429 0.000 0.982 295 G CA 0.497 45.459 45.100 -0.229 0.000 0.632 295 G HN 0.608 nan 8.290 nan 0.000 0.529 296 Y N 1.315 121.628 120.300 0.023 0.000 2.716 296 Y HA 0.264 4.814 4.550 -0.001 0.000 0.260 296 Y C 1.609 177.438 175.900 -0.120 0.000 1.141 296 Y CA -0.257 57.867 58.100 0.039 0.000 1.168 296 Y CB 0.340 38.915 38.460 0.190 0.000 1.189 296 Y HN 0.339 nan 8.280 nan 0.000 0.549 297 D N -0.449 119.686 120.400 -0.442 0.000 2.371 297 D HA -0.140 4.499 4.640 -0.001 0.000 0.221 297 D C 0.522 176.518 176.300 -0.506 0.000 0.986 297 D CA 0.849 54.101 54.000 -1.246 0.000 0.899 297 D CB -0.038 40.069 40.800 -1.154 0.000 0.902 297 D HN 0.483 nan 8.370 nan 0.000 0.530 298 D N -0.415 119.882 120.400 -0.171 0.000 2.368 298 D HA -0.018 4.622 4.640 -0.001 0.000 0.218 298 D C 0.464 176.866 176.300 0.171 0.000 1.112 298 D CA -0.115 53.875 54.000 -0.015 0.000 0.834 298 D CB 0.110 40.891 40.800 -0.032 0.000 0.953 298 D HN 0.005 nan 8.370 nan 0.000 0.505 299 Q N 0.130 120.048 119.800 0.197 0.000 2.207 299 Q HA 0.497 4.836 4.340 -0.001 0.000 0.237 299 Q C 0.321 176.383 176.000 0.102 0.000 0.998 299 Q CA -0.755 55.124 55.803 0.128 0.000 0.951 299 Q CB 1.677 30.413 28.738 -0.002 0.000 1.213 299 Q HN 0.168 nan 8.270 nan 0.000 0.499 300 I N 0.734 121.221 120.570 -0.139 0.000 2.437 300 I HA 0.306 4.476 4.170 -0.001 0.000 0.298 300 I C -0.945 175.016 176.117 -0.261 0.000 0.984 300 I CA -0.677 60.556 61.300 -0.113 0.000 1.214 300 I CB 0.758 38.627 38.000 -0.218 0.000 1.365 300 I HN 0.360 nan 8.210 nan 0.000 0.469 301 Y N 4.845 125.124 120.300 -0.035 0.000 2.442 301 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 301 Y C -0.777 175.114 175.900 -0.014 0.000 0.976 301 Y CA -0.645 57.510 58.100 0.092 0.000 1.040 301 Y CB 1.870 40.416 38.460 0.144 0.000 1.228 301 Y HN 0.290 nan 8.280 nan 0.000 0.451 302 F N 3.260 123.478 119.950 0.446 0.000 2.529 302 F HA 0.448 4.975 4.527 -0.001 0.000 0.320 302 F C -0.691 175.181 175.800 0.121 0.000 1.118 302 F CA -0.991 57.194 58.000 0.308 0.000 0.915 302 F CB 1.563 40.686 39.000 0.204 0.000 1.161 302 F HN 0.270 nan 8.300 nan 0.000 0.445 303 L N 6.186 127.292 121.223 -0.194 0.000 2.313 303 L HA 0.518 4.858 4.340 -0.001 0.000 0.282 303 L C -0.334 176.565 176.870 0.048 0.000 1.092 303 L CA -0.160 54.422 54.840 -0.429 0.000 0.831 303 L CB 0.083 41.520 42.059 -1.036 0.000 1.159 303 L HN 0.498 nan 8.230 nan 0.000 0.442 304 I N 2.984 123.614 120.570 0.099 0.000 2.693 304 I HA 0.843 5.012 4.170 -0.001 0.000 0.303 304 I C -0.540 175.641 176.117 0.107 0.000 1.025 304 I CA -0.813 60.572 61.300 0.141 0.000 1.086 304 I CB 1.903 39.969 38.000 0.111 0.000 1.268 304 I HN 0.779 nan 8.210 nan 0.000 0.440 305 R N 2.289 122.844 120.500 0.092 0.000 2.795 305 R HA 0.379 4.718 4.340 -0.001 0.000 0.268 305 R C -0.789 175.560 176.300 0.082 0.000 1.041 305 R CA -0.941 55.180 56.100 0.035 0.000 0.927 305 R CB 0.632 30.869 30.300 -0.105 0.000 1.235 305 R HN 0.830 nan 8.270 nan 0.000 0.463 306 W N 0.928 122.187 121.300 -0.067 0.000 2.525 306 W HA 0.371 5.030 4.660 -0.001 0.000 0.288 306 W C 0.741 177.229 176.519 -0.053 0.000 1.200 306 W CA 1.514 58.865 57.345 0.011 0.000 1.349 306 W CB -0.098 29.424 29.460 0.103 0.000 1.102 306 W HN 0.787 nan 8.180 nan 0.000 0.558 307 G N 0.102 108.842 108.800 -0.101 0.000 2.489 307 G HA2 0.422 4.381 3.960 -0.001 0.000 0.271 307 G HA3 0.422 4.381 3.960 -0.001 0.000 0.271 307 G C -0.300 174.282 174.900 -0.530 0.000 1.427 307 G CA 0.425 45.316 45.100 -0.348 0.000 1.057 307 G HN 0.146 nan 8.290 nan 0.000 0.532 308 T N -4.287 109.950 114.554 -0.528 0.000 2.742 308 T HA 0.626 4.975 4.350 -0.001 0.000 0.282 308 T C -0.706 173.683 174.700 -0.519 0.000 1.025 308 T CA -0.997 60.823 62.100 -0.467 0.000 1.020 308 T CB 1.759 70.445 68.868 -0.304 0.000 1.317 308 T HN 0.542 nan 8.240 nan 0.000 0.538 309 W N 0.030 121.262 121.300 -0.114 0.000 2.758 309 W HA 0.399 5.058 4.660 -0.001 0.000 0.355 309 W C -0.386 176.086 176.519 -0.079 0.000 1.223 309 W CA -0.438 56.862 57.345 -0.074 0.000 1.182 309 W CB 0.909 30.337 29.460 -0.054 0.000 1.464 309 W HN 0.643 nan 8.180 nan 0.000 0.630 310 D N 0.116 120.629 120.400 0.188 0.000 2.515 310 D HA -0.063 4.577 4.640 -0.001 0.000 0.232 310 D C 0.310 176.641 176.300 0.052 0.000 1.157 310 D CA 1.338 55.386 54.000 0.079 0.000 0.871 310 D CB 0.100 40.941 40.800 0.069 0.000 1.200 310 D HN 0.376 nan 8.370 nan 0.000 0.466 311 N N 1.246 119.951 118.700 0.008 0.000 2.741 311 N HA -0.239 4.501 4.740 -0.001 0.000 0.250 311 N C -0.836 174.654 175.510 -0.033 0.000 1.115 311 N CA 0.472 53.514 53.050 -0.013 0.000 0.724 311 N CB -0.953 37.527 38.487 -0.012 0.000 1.090 311 N HN 0.437 nan 8.380 nan 0.000 0.558 312 N N -1.033 117.640 118.700 -0.045 0.000 2.727 312 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 312 N C -0.667 174.775 175.510 -0.112 0.000 1.048 312 N CA 0.990 53.979 53.050 -0.101 0.000 0.714 312 N CB -0.659 37.755 38.487 -0.122 0.000 0.959 312 N HN 0.486 nan 8.380 nan 0.000 0.544 313 I N 1.202 121.767 120.570 -0.009 0.000 2.471 313 I HA 0.013 4.182 4.170 -0.001 0.000 0.286 313 I C 1.951 178.123 176.117 0.092 0.000 1.079 313 I CA -0.075 61.244 61.300 0.031 0.000 1.398 313 I CB 0.867 38.913 38.000 0.075 0.000 1.403 313 I HN 0.130 nan 8.210 nan 0.000 0.530 314 L N 5.693 126.902 121.223 -0.023 0.000 2.375 314 L HA 0.257 4.596 4.340 -0.001 0.000 0.215 314 L C 1.004 178.008 176.870 0.223 0.000 1.108 314 L CA 0.195 55.003 54.840 -0.054 0.000 0.830 314 L CB 0.008 41.856 42.059 -0.351 0.000 0.959 314 L HN 0.795 nan 8.230 nan 0.000 0.457 315 G N -0.517 108.394 108.800 0.184 0.000 2.451 315 G HA2 0.537 4.497 3.960 -0.001 0.000 0.292 315 G HA3 0.537 4.497 3.960 -0.001 0.000 0.292 315 G C -2.071 172.828 174.900 -0.002 0.000 1.427 315 G CA -0.331 44.822 45.100 0.090 0.000 0.792 315 G HN -0.136 nan 8.290 nan 0.000 0.498 316 I N -0.129 120.408 120.570 -0.054 0.000 2.882 316 I HA 0.679 4.848 4.170 -0.001 0.000 0.298 316 I C -0.862 175.253 176.117 -0.004 0.000 1.462 316 I CA -0.491 60.766 61.300 -0.072 0.000 1.000 316 I CB 2.248 40.072 38.000 -0.293 0.000 1.340 316 I HN 1.144 nan 8.210 nan 0.000 0.462 317 S N 3.070 118.774 115.700 0.005 0.000 2.570 317 S HA 0.550 5.020 4.470 -0.001 0.000 0.270 317 S C -1.874 172.700 174.600 -0.044 0.000 1.149 317 S CA -0.820 57.401 58.200 0.035 0.000 0.837 317 S CB 0.909 64.239 63.200 0.217 0.000 1.124 317 S HN 0.592 nan 8.310 nan 0.000 0.465 318 W N 1.593 122.929 121.300 0.061 0.000 2.356 318 W HA 0.485 5.144 4.660 -0.001 0.000 0.311 318 W C 0.195 176.726 176.519 0.020 0.000 1.328 318 W CA -0.460 56.910 57.345 0.042 0.000 1.251 318 W CB 0.570 30.047 29.460 0.028 0.000 1.280 318 W HN 0.595 nan 8.180 nan 0.000 0.524 319 L N 5.517 126.853 121.223 0.189 0.000 2.410 319 L HA 0.089 4.429 4.340 -0.001 0.000 0.273 319 L C 0.787 177.680 176.870 0.039 0.000 1.152 319 L CA 0.011 54.840 54.840 -0.019 0.000 0.855 319 L CB -0.049 41.881 42.059 -0.215 0.000 1.129 319 L HN 0.617 nan 8.230 nan 0.000 0.463 320 N N 1.907 120.617 118.700 0.016 0.000 2.714 320 N HA -0.227 4.513 4.740 -0.001 0.000 0.253 320 N C 0.270 175.806 175.510 0.044 0.000 1.024 320 N CA 1.056 54.118 53.050 0.020 0.000 0.726 320 N CB -0.877 37.600 38.487 -0.017 0.000 0.908 320 N HN 0.830 nan 8.380 nan 0.000 0.542 321 S N -1.861 113.893 115.700 0.090 0.000 2.540 321 S HA 0.154 4.623 4.470 -0.001 0.000 0.222 321 S C 0.080 174.734 174.600 0.090 0.000 1.008 321 S CA -0.387 57.859 58.200 0.078 0.000 0.939 321 S CB 0.272 63.553 63.200 0.135 0.000 0.865 321 S HN 0.412 nan 8.310 nan 0.000 0.499 322 Y N 2.784 123.089 120.300 0.008 0.000 2.328 322 Y HA 0.641 5.191 4.550 -0.001 0.000 0.336 322 Y C -0.832 175.067 175.900 -0.001 0.000 0.960 322 Y CA -1.069 57.033 58.100 0.003 0.000 1.134 322 Y CB 1.111 39.581 38.460 0.017 0.000 1.166 322 Y HN 0.217 nan 8.280 nan 0.000 0.464 323 N N 4.764 123.007 118.700 -0.761 0.000 2.310 323 N HA 0.164 4.903 4.740 -0.001 0.000 0.292 323 N C 0.549 175.617 175.510 -0.735 0.000 1.049 323 N CA -0.241 52.497 53.050 -0.521 0.000 0.849 323 N CB 2.214 40.554 38.487 -0.245 0.000 1.532 323 N HN 0.638 nan 8.380 nan 0.000 0.479 324 V N 1.606 121.278 119.914 -0.402 0.000 2.688 324 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 324 V C 1.086 177.092 176.094 -0.146 0.000 1.084 324 V CA 1.738 63.923 62.300 -0.191 0.000 1.103 324 V CB -0.721 31.145 31.823 0.071 0.000 0.688 324 V HN 0.628 nan 8.190 nan 0.000 0.480 325 N N 0.793 119.405 118.700 -0.147 0.000 2.405 325 N HA 0.017 4.756 4.740 -0.001 0.000 0.175 325 N C 1.441 176.877 175.510 -0.122 0.000 1.051 325 N CA 1.002 53.993 53.050 -0.099 0.000 0.899 325 N CB 0.211 38.658 38.487 -0.067 0.000 1.000 325 N HN 0.742 nan 8.380 nan 0.000 0.451 326 T N -2.940 111.507 114.554 -0.177 0.000 3.043 326 T HA 0.432 4.782 4.350 -0.001 0.000 0.272 326 T C 0.507 175.095 174.700 -0.188 0.000 0.990 326 T CA -0.563 61.443 62.100 -0.157 0.000 0.897 326 T CB 0.132 68.921 68.868 -0.132 0.000 1.111 326 T HN 0.085 nan 8.240 nan 0.000 0.529 327 A N 2.100 124.759 122.820 -0.268 0.000 2.567 327 A HA 0.557 4.877 4.320 -0.001 0.000 0.240 327 A C 0.703 178.198 177.584 -0.149 0.000 1.053 327 A CA 0.297 52.189 52.037 -0.242 0.000 0.755 327 A CB -0.404 18.417 19.000 -0.299 0.000 0.978 327 A HN 1.324 nan 8.150 nan 0.000 0.507 328 S N 0.885 116.498 115.700 -0.146 0.000 2.615 328 S HA 0.535 5.005 4.470 -0.001 0.000 0.268 328 S C -0.627 173.843 174.600 -0.217 0.000 1.146 328 S CA -0.143 57.947 58.200 -0.182 0.000 0.818 328 S CB 0.948 64.058 63.200 -0.151 0.000 1.111 328 S HN 0.876 nan 8.310 nan 0.000 0.465 329 D N -0.093 120.138 120.400 -0.281 0.000 2.911 329 D HA -0.193 4.446 4.640 -0.001 0.000 0.227 329 D C 0.148 176.392 176.300 -0.093 0.000 1.164 329 D CA 1.575 55.464 54.000 -0.185 0.000 0.782 329 D CB -2.002 38.729 40.800 -0.116 0.000 1.094 329 D HN 0.959 nan 8.370 nan 0.000 0.425 330 F N -2.259 117.604 119.950 -0.145 0.000 3.069 330 F HA -0.338 4.188 4.527 -0.001 0.000 0.285 330 F C 1.728 177.399 175.800 -0.214 0.000 0.827 330 F CA 1.346 59.218 58.000 -0.214 0.000 1.108 330 F CB -1.838 36.917 39.000 -0.408 0.000 1.252 330 F HN 0.151 nan 8.300 nan 0.000 0.483 331 K N 0.464 120.801 120.400 -0.106 0.000 2.097 331 K HA 0.126 4.445 4.320 -0.001 0.000 0.205 331 K C 1.544 178.099 176.600 -0.075 0.000 1.050 331 K CA 1.091 57.240 56.287 -0.230 0.000 0.938 331 K CB -0.112 32.260 32.500 -0.213 0.000 0.718 331 K HN 0.348 nan 8.250 nan 0.000 0.442 332 A N 2.401 125.269 122.820 0.081 0.000 3.037 332 A HA 0.130 4.450 4.320 -0.001 0.000 0.272 332 A C -0.315 177.368 177.584 0.165 0.000 1.723 332 A CA -0.232 51.908 52.037 0.172 0.000 1.413 332 A CB -0.491 18.679 19.000 0.284 0.000 1.112 332 A HN 0.204 nan 8.150 nan 0.000 0.606 333 S N -0.241 115.590 115.700 0.219 0.000 2.569 333 S HA 0.939 5.408 4.470 -0.001 0.000 0.280 333 S C -0.114 174.617 174.600 0.219 0.000 1.111 333 S CA -0.192 58.144 58.200 0.226 0.000 0.887 333 S CB 1.961 65.320 63.200 0.265 0.000 1.095 333 S HN 1.382 nan 8.310 nan 0.000 0.476 334 G N 0.495 109.327 108.800 0.053 0.000 2.663 334 G HA2 0.670 4.629 3.960 -0.001 0.000 0.299 334 G HA3 0.670 4.629 3.960 -0.001 0.000 0.299 334 G C -1.767 173.257 174.900 0.208 0.000 1.372 334 G CA -1.021 44.124 45.100 0.074 0.000 0.781 334 G HN 0.725 nan 8.290 nan 0.000 0.491 335 M N 0.335 120.052 119.600 0.196 0.000 2.501 335 M HA 0.684 5.163 4.480 -0.001 0.000 0.293 335 M C -0.828 175.599 176.300 0.213 0.000 1.192 335 M CA -0.875 54.498 55.300 0.122 0.000 0.886 335 M CB 2.477 34.904 32.600 -0.288 0.000 1.710 335 M HN 0.567 nan 8.290 nan 0.000 0.457 336 S N 0.333 116.231 115.700 0.331 0.000 2.543 336 S HA 0.427 4.897 4.470 -0.001 0.000 0.271 336 S C -0.857 173.933 174.600 0.317 0.000 1.148 336 S CA -0.441 57.924 58.200 0.275 0.000 0.914 336 S CB 2.153 65.368 63.200 0.024 0.000 1.096 336 S HN 0.772 nan 8.310 nan 0.000 0.471 337 T N 1.664 116.376 114.554 0.263 0.000 2.856 337 T HA 0.367 4.716 4.350 -0.001 0.000 0.306 337 T C 1.281 175.999 174.700 0.030 0.000 1.062 337 T CA 0.737 62.866 62.100 0.048 0.000 1.083 337 T CB 0.369 69.172 68.868 -0.107 0.000 0.984 337 T HN 0.887 nan 8.240 nan 0.000 0.542 338 T N 1.043 115.608 114.554 0.018 0.000 3.111 338 T HA 0.303 4.652 4.350 -0.001 0.000 0.284 338 T C 0.548 175.306 174.700 0.096 0.000 0.983 338 T CA -0.411 61.730 62.100 0.068 0.000 0.900 338 T CB 0.001 68.933 68.868 0.107 0.000 1.132 338 T HN 0.649 nan 8.240 nan 0.000 0.531 339 Q N 0.843 120.614 119.800 -0.047 0.000 2.310 339 Q HA 0.123 4.463 4.340 -0.001 0.000 0.315 339 Q C 1.077 177.112 176.000 0.059 0.000 1.081 339 Q CA -0.302 55.449 55.803 -0.087 0.000 0.981 339 Q CB 0.816 29.338 28.738 -0.359 0.000 1.184 339 Q HN 0.268 nan 8.270 nan 0.000 0.389 340 L N 3.657 124.979 121.223 0.164 0.000 2.131 340 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 340 L C 1.657 178.512 176.870 -0.025 0.000 1.092 340 L CA 1.768 56.681 54.840 0.123 0.000 0.759 340 L CB 0.005 42.195 42.059 0.220 0.000 0.903 340 L HN 0.769 nan 8.230 nan 0.000 0.435 341 M N -1.685 117.827 119.600 -0.147 0.000 2.619 341 M HA -0.046 4.433 4.480 -0.001 0.000 0.251 341 M C -0.053 175.876 176.300 -0.619 0.000 1.106 341 M CA 0.806 55.880 55.300 -0.376 0.000 1.086 341 M CB -0.611 31.670 32.600 -0.533 0.000 1.465 341 M HN 0.207 nan 8.290 nan 0.000 0.506 342 Y N 1.220 121.406 120.300 -0.190 0.000 2.638 342 Y HA 0.307 4.856 4.550 -0.001 0.000 0.367 342 Y C -2.022 173.851 175.900 -0.045 0.000 1.001 342 Y CA -2.422 55.491 58.100 -0.312 0.000 1.133 342 Y CB 0.144 38.281 38.460 -0.538 0.000 1.199 342 Y HN 0.052 nan 8.280 nan 0.000 0.642 343 P HA 0.098 nan 4.420 nan 0.000 0.269 343 P C 0.970 178.419 177.300 0.249 0.000 1.209 343 P CA 1.019 64.214 63.100 0.158 0.000 0.776 343 P CB 1.412 33.163 31.700 0.085 0.000 0.876 344 G N 1.180 110.069 108.800 0.148 0.000 2.157 344 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.248 344 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.248 344 G C 0.792 175.822 174.900 0.217 0.000 0.979 344 G CA 0.144 45.324 45.100 0.133 0.000 0.650 344 G HN 0.372 nan 8.290 nan 0.000 0.529 345 V N 0.863 120.924 119.914 0.245 0.000 2.358 345 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 345 V C 2.739 178.921 176.094 0.147 0.000 1.047 345 V CA 2.782 65.242 62.300 0.266 0.000 1.035 345 V CB -0.468 31.467 31.823 0.186 0.000 0.658 345 V HN 0.598 nan 8.190 nan 0.000 0.452 346 M N 0.065 119.672 119.600 0.011 0.000 2.159 346 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 346 M C 2.151 178.419 176.300 -0.052 0.000 1.063 346 M CA 2.113 57.311 55.300 -0.170 0.000 1.110 346 M CB -0.274 32.146 32.600 -0.299 0.000 1.374 346 M HN 0.353 nan 8.290 nan 0.000 0.411 347 A N -0.795 122.029 122.820 0.007 0.000 1.908 347 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 347 A C 1.811 179.414 177.584 0.033 0.000 1.181 347 A CA 2.241 54.289 52.037 0.018 0.000 0.627 347 A CB -1.235 17.742 19.000 -0.039 0.000 0.818 347 A HN 0.776 nan 8.150 nan 0.000 0.445 348 H N -0.489 118.541 119.070 -0.068 0.000 2.321 348 H HA -0.091 4.465 4.556 -0.001 0.000 0.300 348 H C 2.000 177.232 175.328 -0.161 0.000 1.087 348 H CA 1.840 57.776 56.048 -0.187 0.000 1.319 348 H CB 0.114 29.707 29.762 -0.282 0.000 1.379 348 H HN 0.376 nan 8.280 nan 0.000 0.501 349 E N 0.368 120.688 120.200 0.201 0.000 2.072 349 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 349 E C 2.357 179.161 176.600 0.340 0.000 0.985 349 E CA 0.636 57.228 56.400 0.320 0.000 0.801 349 E CB -0.554 29.432 29.700 0.476 0.000 0.750 349 E HN 0.406 nan 8.360 nan 0.000 0.452 350 L N 1.105 122.549 121.223 0.369 0.000 2.079 350 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 350 L C 2.119 179.087 176.870 0.163 0.000 1.081 350 L CA 2.272 57.321 54.840 0.349 0.000 0.752 350 L CB -1.046 41.189 42.059 0.294 0.000 0.896 350 L HN 0.147 nan 8.230 nan 0.000 0.433 351 G N -1.680 107.163 108.800 0.072 0.000 2.446 351 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 351 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 351 G C 1.498 176.368 174.900 -0.050 0.000 1.168 351 G CA 0.994 46.105 45.100 0.019 0.000 0.771 351 G HN 0.535 nan 8.290 nan 0.000 0.551 352 H N 0.455 119.485 119.070 -0.066 0.000 2.353 352 H HA 0.049 4.605 4.556 -0.001 0.000 0.300 352 H C 2.765 178.065 175.328 -0.046 0.000 1.090 352 H CA 0.973 56.940 56.048 -0.136 0.000 1.327 352 H CB -0.337 29.346 29.762 -0.131 0.000 1.383 352 H HN 0.330 nan 8.280 nan 0.000 0.508 353 I N 0.606 121.282 120.570 0.176 0.000 2.208 353 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 353 I C 1.838 178.037 176.117 0.136 0.000 1.097 353 I CA 1.096 62.490 61.300 0.157 0.000 1.363 353 I CB -0.186 37.902 38.000 0.146 0.000 1.051 353 I HN 0.115 nan 8.210 nan 0.000 0.413 354 L N 0.146 121.431 121.223 0.104 0.000 2.599 354 L HA 0.138 4.478 4.340 -0.001 0.000 0.230 354 L C 1.509 178.394 176.870 0.024 0.000 1.141 354 L CA 0.642 55.533 54.840 0.085 0.000 0.877 354 L CB -0.246 41.842 42.059 0.048 0.000 1.009 354 L HN 0.525 nan 8.230 nan 0.000 0.447 355 G N -0.545 108.259 108.800 0.006 0.000 2.201 355 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.212 355 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.212 355 G C 0.423 175.283 174.900 -0.066 0.000 0.994 355 G CA -0.175 44.906 45.100 -0.033 0.000 0.644 355 G HN 0.443 nan 8.290 nan 0.000 0.508 356 A N 0.040 122.817 122.820 -0.072 0.000 2.462 356 A HA 0.616 4.936 4.320 -0.001 0.000 0.243 356 A C 0.477 178.023 177.584 -0.063 0.000 1.076 356 A CA 0.890 52.877 52.037 -0.083 0.000 0.773 356 A CB 0.095 19.035 19.000 -0.100 0.000 1.010 356 A HN 0.615 nan 8.150 nan 0.000 0.493 357 N N -0.342 118.319 118.700 -0.065 0.000 2.502 357 N HA 0.417 5.156 4.740 -0.001 0.000 0.280 357 N C -0.708 174.819 175.510 0.030 0.000 1.223 357 N CA -0.624 52.375 53.050 -0.085 0.000 0.966 357 N CB 0.394 38.852 38.487 -0.047 0.000 1.203 357 N HN 0.790 nan 8.380 nan 0.000 0.565 358 H N -0.257 118.933 119.070 0.200 0.000 2.848 358 H HA 0.330 4.885 4.556 -0.001 0.000 0.341 358 H C -0.176 175.235 175.328 0.138 0.000 1.060 358 H CA -0.539 55.622 56.048 0.188 0.000 1.444 358 H CB 0.548 30.446 29.762 0.226 0.000 1.446 358 H HN 0.488 nan 8.280 nan 0.000 0.583 359 A N 2.386 125.381 122.820 0.292 0.000 2.281 359 A HA 0.170 4.489 4.320 -0.001 0.000 0.329 359 A C 0.435 178.186 177.584 0.278 0.000 1.122 359 A CA -0.718 51.452 52.037 0.222 0.000 0.850 359 A CB 0.779 19.884 19.000 0.176 0.000 1.207 359 A HN 0.790 nan 8.150 nan 0.000 0.495 360 D N -0.319 120.206 120.400 0.208 0.000 2.305 360 D HA 0.021 4.661 4.640 -0.001 0.000 0.206 360 D C -0.217 176.187 176.300 0.172 0.000 0.974 360 D CA 0.737 54.866 54.000 0.216 0.000 0.871 360 D CB 0.198 41.072 40.800 0.124 0.000 0.947 360 D HN 0.537 nan 8.370 nan 0.000 0.516 361 D N 0.350 120.784 120.400 0.057 0.000 2.343 361 D HA 0.048 4.687 4.640 -0.001 0.000 0.255 361 D C -1.763 174.281 176.300 -0.426 0.000 1.187 361 D CA -1.920 52.001 54.000 -0.132 0.000 0.875 361 D CB 1.904 42.638 40.800 -0.111 0.000 1.136 361 D HN -0.100 nan 8.370 nan 0.000 0.469 362 P HA -0.083 nan 4.420 nan 0.000 0.223 362 P C 0.453 177.282 177.300 -0.786 0.000 1.144 362 P CA 1.084 63.372 63.100 -1.354 0.000 0.783 362 P CB 0.258 31.470 31.700 -0.814 0.000 0.771 363 K N -1.265 118.733 120.400 -0.670 0.000 2.374 363 K HA 0.058 4.378 4.320 -0.001 0.000 0.196 363 K C 0.445 176.696 176.600 -0.581 0.000 1.023 363 K CA -0.104 55.558 56.287 -1.041 0.000 1.103 363 K CB 0.086 31.971 32.500 -1.025 0.000 0.848 363 K HN 0.137 nan 8.250 nan 0.000 0.528 364 D N 1.255 121.501 120.400 -0.257 0.000 2.304 364 D HA -0.019 4.620 4.640 -0.001 0.000 0.250 364 D C 1.038 177.367 176.300 0.047 0.000 1.107 364 D CA -0.213 53.756 54.000 -0.051 0.000 0.885 364 D CB 1.470 42.285 40.800 0.025 0.000 1.192 364 D HN -0.119 nan 8.370 nan 0.000 0.436 365 L N 4.494 125.723 121.223 0.011 0.000 2.089 365 L HA -0.192 4.147 4.340 -0.001 0.000 0.213 365 L C 1.690 178.630 176.870 0.117 0.000 1.079 365 L CA 1.757 56.592 54.840 -0.007 0.000 0.758 365 L CB -0.247 41.643 42.059 -0.283 0.000 0.891 365 L HN 0.495 nan 8.230 nan 0.000 0.433 366 M N -1.381 118.246 119.600 0.045 0.000 2.505 366 M HA 0.071 4.550 4.480 -0.001 0.000 0.230 366 M C 0.168 176.663 176.300 0.324 0.000 1.153 366 M CA -0.473 54.862 55.300 0.058 0.000 0.997 366 M CB -1.572 31.012 32.600 -0.026 0.000 1.606 366 M HN 0.222 nan 8.290 nan 0.000 0.481 367 Y N 1.349 121.749 120.300 0.166 0.000 2.652 367 Y HA -0.127 4.423 4.550 -0.001 0.000 0.344 367 Y C 1.594 177.585 175.900 0.151 0.000 1.254 367 Y CA 0.512 58.695 58.100 0.139 0.000 1.480 367 Y CB 0.919 39.427 38.460 0.081 0.000 1.345 367 Y HN 0.382 nan 8.280 nan 0.000 0.617 368 S N 2.201 117.591 115.700 -0.516 0.000 2.522 368 S HA 0.074 4.543 4.470 -0.001 0.000 0.227 368 S C 0.012 174.412 174.600 -0.335 0.000 0.986 368 S CA 0.342 58.190 58.200 -0.587 0.000 0.929 368 S CB -0.068 62.806 63.200 -0.544 0.000 0.769 368 S HN 0.487 nan 8.310 nan 0.000 0.529 369 K N 0.782 120.945 120.400 -0.396 0.000 2.156 369 K HA 0.307 4.626 4.320 -0.001 0.000 0.254 369 K C -1.215 175.486 176.600 0.167 0.000 0.950 369 K CA -0.892 55.356 56.287 -0.065 0.000 0.849 369 K CB 1.154 33.644 32.500 -0.017 0.000 1.100 369 K HN 0.207 nan 8.250 nan 0.000 0.434 370 Y N 2.255 122.487 120.300 -0.113 0.000 2.569 370 Y HA -0.108 4.442 4.550 -0.001 0.000 0.332 370 Y C 1.107 177.081 175.900 0.124 0.000 1.120 370 Y CA 0.890 58.925 58.100 -0.107 0.000 1.416 370 Y CB 0.457 38.689 38.460 -0.380 0.000 1.210 370 Y HN 0.753 nan 8.280 nan 0.000 0.528 371 T N 0.660 114.864 114.554 -0.583 0.000 2.955 371 T HA 0.282 4.632 4.350 -0.001 0.000 0.251 371 T C 1.435 175.887 174.700 -0.413 0.000 1.002 371 T CA 0.377 62.339 62.100 -0.231 0.000 0.970 371 T CB -0.041 68.917 68.868 0.150 0.000 1.091 371 T HN 1.224 nan 8.240 nan 0.000 0.495 372 G N 0.685 108.959 108.800 -0.877 0.000 2.179 372 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 372 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 372 G C -0.081 174.668 174.900 -0.251 0.000 0.977 372 G CA 0.126 44.976 45.100 -0.417 0.000 0.641 372 G HN 0.640 nan 8.290 nan 0.000 0.533 373 Y N -0.388 119.820 120.300 -0.153 0.000 2.336 373 Y HA 0.528 5.078 4.550 -0.001 0.000 0.331 373 Y C 1.722 177.543 175.900 -0.132 0.000 1.211 373 Y CA 0.208 58.257 58.100 -0.085 0.000 1.346 373 Y CB 0.790 39.217 38.460 -0.056 0.000 1.271 373 Y HN 0.027 nan 8.280 nan 0.000 0.538 374 L N 2.701 123.862 121.223 -0.102 0.000 2.906 374 L HA 0.304 4.644 4.340 -0.001 0.000 0.255 374 L C -1.115 175.301 176.870 -0.757 0.000 1.166 374 L CA 0.033 54.612 54.840 -0.435 0.000 0.977 374 L CB 0.140 41.853 42.059 -0.577 0.000 1.313 374 L HN 0.399 nan 8.230 nan 0.000 0.549 375 F N -1.581 118.361 119.950 -0.013 0.000 2.551 375 F HA 0.440 4.967 4.527 -0.001 0.000 0.316 375 F C 0.621 176.346 175.800 -0.125 0.000 1.089 375 F CA -1.073 56.892 58.000 -0.059 0.000 0.915 375 F CB 0.905 39.909 39.000 0.007 0.000 1.186 375 F HN -0.109 nan 8.300 nan 0.000 0.456 376 H N 3.969 123.143 119.070 0.174 0.000 2.886 376 H HA 0.198 4.753 4.556 -0.001 0.000 0.329 376 H C 0.544 175.897 175.328 0.042 0.000 1.044 376 H CA 0.606 56.691 56.048 0.060 0.000 1.456 376 H CB 1.291 31.052 29.762 -0.002 0.000 1.464 376 H HN 0.650 nan 8.280 nan 0.000 0.573 377 L N 1.595 122.888 121.223 0.117 0.000 2.717 377 L HA 0.068 4.407 4.340 -0.001 0.000 0.239 377 L C 1.155 178.044 176.870 0.030 0.000 1.086 377 L CA 0.101 54.967 54.840 0.043 0.000 0.897 377 L CB 0.385 42.443 42.059 -0.001 0.000 1.214 377 L HN 0.343 nan 8.230 nan 0.000 0.508 378 S N 0.750 116.484 115.700 0.058 0.000 2.481 378 S HA 0.023 4.493 4.470 -0.001 0.000 0.282 378 S C 1.085 175.693 174.600 0.013 0.000 1.243 378 S CA -0.239 57.986 58.200 0.041 0.000 1.078 378 S CB 0.663 63.900 63.200 0.063 0.000 0.916 378 S HN 0.251 nan 8.310 nan 0.000 0.495 379 E N 3.912 124.119 120.200 0.011 0.000 2.110 379 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 379 E C 1.811 178.429 176.600 0.030 0.000 0.988 379 E CA 1.189 57.597 56.400 0.013 0.000 0.804 379 E CB 0.059 29.779 29.700 0.034 0.000 0.745 379 E HN 0.698 nan 8.360 nan 0.000 0.458 380 K N 0.491 120.909 120.400 0.031 0.000 2.057 380 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 380 K C 1.925 178.528 176.600 0.005 0.000 1.050 380 K CA 0.974 57.279 56.287 0.031 0.000 0.935 380 K CB -0.050 32.469 32.500 0.032 0.000 0.715 380 K HN 0.014 nan 8.250 nan 0.000 0.439 381 N N 1.003 119.695 118.700 -0.014 0.000 2.120 381 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 381 N C 1.743 177.165 175.510 -0.147 0.000 1.024 381 N CA 1.373 54.383 53.050 -0.068 0.000 0.852 381 N CB -0.125 38.339 38.487 -0.039 0.000 1.003 381 N HN 0.182 nan 8.380 nan 0.000 0.424 382 M N 0.352 119.867 119.600 -0.141 0.000 2.159 382 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 382 M C 0.986 177.231 176.300 -0.093 0.000 1.063 382 M CA 1.272 56.449 55.300 -0.204 0.000 1.110 382 M CB -0.221 32.215 32.600 -0.273 0.000 1.374 382 M HN -0.013 nan 8.290 nan 0.000 0.411 383 D N 0.705 121.111 120.400 0.010 0.000 2.117 383 D HA -0.059 4.580 4.640 -0.001 0.000 0.198 383 D C 1.878 178.212 176.300 0.056 0.000 0.982 383 D CA 1.206 55.243 54.000 0.062 0.000 0.828 383 D CB -0.240 40.652 40.800 0.153 0.000 0.967 383 D HN 0.346 nan 8.370 nan 0.000 0.464 384 I N 0.448 121.023 120.570 0.009 0.000 2.179 384 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 384 I C 2.301 178.405 176.117 -0.022 0.000 1.088 384 I CA 0.746 62.045 61.300 -0.001 0.000 1.357 384 I CB -0.126 37.859 38.000 -0.024 0.000 1.051 384 I HN -0.044 nan 8.210 nan 0.000 0.409 385 I N 0.731 121.251 120.570 -0.084 0.000 2.179 385 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 385 I C 2.772 178.850 176.117 -0.064 0.000 1.088 385 I CA 1.534 62.775 61.300 -0.099 0.000 1.357 385 I CB -0.448 37.419 38.000 -0.221 0.000 1.051 385 I HN 0.191 nan 8.210 nan 0.000 0.409 386 A N 0.530 123.286 122.820 -0.106 0.000 1.898 386 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 386 A C 2.301 179.918 177.584 0.055 0.000 1.181 386 A CA 1.538 53.489 52.037 -0.144 0.000 0.620 386 A CB -0.428 18.238 19.000 -0.557 0.000 0.819 386 A HN 0.301 nan 8.150 nan 0.000 0.442 387 K N -0.193 120.304 120.400 0.162 0.000 2.057 387 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 387 K C 1.564 178.197 176.600 0.053 0.000 1.049 387 K CA 1.373 57.748 56.287 0.147 0.000 0.931 387 K CB -0.209 32.366 32.500 0.124 0.000 0.714 387 K HN 0.350 nan 8.250 nan 0.000 0.440 388 N N 0.791 119.514 118.700 0.038 0.000 2.443 388 N HA -0.096 4.644 4.740 -0.001 0.000 0.184 388 N C 1.113 176.661 175.510 0.063 0.000 1.037 388 N CA 0.929 53.997 53.050 0.029 0.000 0.896 388 N CB 0.105 38.619 38.487 0.044 0.000 0.959 388 N HN 0.185 nan 8.380 nan 0.000 0.442 389 L N -1.204 120.062 121.223 0.072 0.000 2.700 389 L HA 0.294 4.633 4.340 -0.001 0.000 0.234 389 L C 1.130 178.045 176.870 0.074 0.000 1.156 389 L CA 0.021 54.930 54.840 0.115 0.000 0.946 389 L CB 0.245 42.372 42.059 0.114 0.000 1.216 389 L HN 0.112 nan 8.230 nan 0.000 0.493 390 G N -0.796 108.019 108.800 0.024 0.000 2.179 390 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 390 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 390 G C -0.132 174.747 174.900 -0.035 0.000 0.990 390 G CA -0.296 44.840 45.100 0.059 0.000 0.646 390 G HN 0.341 nan 8.290 nan 0.000 0.517 391 W N 1.980 122.947 121.300 -0.555 0.000 2.202 391 W HA 0.658 5.318 4.660 -0.001 0.000 0.332 391 W C 0.038 176.415 176.519 -0.236 0.000 1.263 391 W CA -0.102 56.885 57.345 -0.596 0.000 1.223 391 W CB 0.704 29.699 29.460 -0.775 0.000 1.128 391 W HN 0.074 nan 8.180 nan 0.000 0.573 392 E N 4.285 123.847 120.200 -1.064 0.000 2.393 392 E HA 0.091 4.440 4.350 -0.001 0.000 0.273 392 E C 0.324 175.789 176.600 -1.892 0.000 0.918 392 E CA -0.774 54.860 56.400 -1.277 0.000 0.773 392 E CB 1.901 31.265 29.700 -0.561 0.000 1.275 392 E HN 0.585 nan 8.360 nan 0.000 0.451 393 I N 2.179 121.887 120.570 -1.437 0.000 2.248 393 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 393 I C 1.879 177.744 176.117 -0.419 0.000 1.107 393 I CA 2.130 62.935 61.300 -0.825 0.000 1.373 393 I CB -0.418 37.385 38.000 -0.329 0.000 1.055 393 I HN 0.678 nan 8.210 nan 0.000 0.418 394 A N -0.240 122.362 122.820 -0.364 0.000 2.024 394 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 394 A C 1.817 179.320 177.584 -0.136 0.000 1.164 394 A CA 1.969 53.891 52.037 -0.191 0.000 0.643 394 A CB -0.829 18.075 19.000 -0.161 0.000 0.806 394 A HN 0.528 nan 8.150 nan 0.000 0.451 395 D N -0.677 119.602 120.400 -0.202 0.000 2.347 395 D HA 0.281 4.921 4.640 -0.001 0.000 0.215 395 D C 1.416 177.787 176.300 0.118 0.000 0.976 395 D CA 1.130 55.116 54.000 -0.024 0.000 0.884 395 D CB -0.365 40.468 40.800 0.056 0.000 0.915 395 D HN 0.636 nan 8.370 nan 0.000 0.526 396 G N 0.736 109.618 108.800 0.136 0.000 2.697 396 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.240 396 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.240 396 G C -0.549 174.611 174.900 0.434 0.000 1.346 396 G CA -0.282 44.967 45.100 0.248 0.000 0.887 396 G HN 0.133 nan 8.290 nan 0.000 0.569 397 D N 0.000 120.592 120.400 0.320 0.000 6.856 397 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 397 D CA 0.000 54.178 54.000 0.297 0.000 0.868 397 D CB 0.000 40.935 40.800 0.225 0.000 0.688 397 D HN 0.000 nan 8.370 nan 0.000 0.683