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 3agc_1_B DATA FIRST_RESID 51 DATA SEQUENCE KFMEFPYVSP TRKQLMVDLM STVENRLQSQ LLPCNLPPDV RNFNNPNGSA DATA SEQUENCE EASLHIRSGD KSSPIDFVIG SWIHCKIPTG VSLNITSISG FLNSSTKAPN DATA SEQUENCE FVVELIQSXX KSLVLILDLP HRKDLVLNPD YLKEYYQDTA LDSHRQSLLK DATA SEQUENCE LPEVNPYVSP SLFVRSAVSP TASMLKIDAE EEDKLEEILR DHVSPAAKEV DATA SEQUENCE LEVWLERCVK EXXXXXXVGE EERMELERRD KSFRRKSIED DLDLQFPRMF DATA SEQUENCE GEEVSSRVVH AIKEAFGV 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.725 176.600 0.208 0.000 0.988 51 K CA 0.000 56.360 56.287 0.121 0.000 0.838 51 K CB 0.000 32.535 32.500 0.058 0.000 1.064 52 F N 3.764 123.721 119.950 0.012 0.000 2.084 52 F HA -0.024 4.503 4.527 0.000 0.000 0.296 52 F C 1.243 176.928 175.800 -0.192 0.000 1.111 52 F CA 1.655 59.644 58.000 -0.018 0.000 1.224 52 F CB 0.037 38.941 39.000 -0.160 0.000 0.991 52 F HN 0.593 nan 8.300 nan 0.000 0.471 53 M N 1.059 120.486 119.600 -0.289 0.000 2.632 53 M HA -0.118 4.363 4.480 0.001 0.000 0.256 53 M C 1.836 178.051 176.300 -0.142 0.000 1.080 53 M CA 1.192 56.335 55.300 -0.263 0.000 1.084 53 M CB -1.508 31.111 32.600 0.032 0.000 1.439 53 M HN 0.529 nan 8.290 nan 0.000 0.509 54 E N -0.226 119.843 120.200 -0.217 0.000 2.371 54 E HA -0.101 4.250 4.350 0.001 0.000 0.194 54 E C -0.053 176.407 176.600 -0.233 0.000 1.012 54 E CA -0.139 56.167 56.400 -0.157 0.000 0.860 54 E CB -0.381 29.238 29.700 -0.134 0.000 0.811 54 E HN 0.280 nan 8.360 nan 0.000 0.502 55 F N 1.813 121.455 119.950 -0.514 0.000 2.584 55 F HA -0.155 4.372 4.527 0.001 0.000 0.186 55 F C -1.561 173.823 175.800 -0.694 0.000 1.051 55 F CA 0.448 57.972 58.000 -0.793 0.000 0.832 55 F CB -0.705 38.015 39.000 -0.466 0.000 0.688 55 F HN 0.272 nan 8.300 nan 0.000 0.842 56 P HA -0.093 nan 4.420 nan 0.000 0.245 56 P C 0.609 177.458 177.300 -0.751 0.000 1.206 56 P CA 1.300 63.992 63.100 -0.679 0.000 0.781 56 P CB 0.069 31.299 31.700 -0.783 0.000 0.994 57 Y N -0.273 119.759 120.300 -0.448 0.000 2.531 57 Y HA 0.175 4.726 4.550 0.001 0.000 0.249 57 Y C 1.333 177.148 175.900 -0.142 0.000 1.168 57 Y CA -0.515 57.403 58.100 -0.302 0.000 1.226 57 Y CB 0.370 38.621 38.460 -0.349 0.000 1.177 57 Y HN -0.194 nan 8.280 nan 0.000 0.527 58 V N -2.797 117.089 119.914 -0.046 0.000 3.113 58 V HA 0.700 4.820 4.120 0.001 0.000 0.316 58 V C 0.316 176.375 176.094 -0.059 0.000 1.125 58 V CA -1.274 61.014 62.300 -0.020 0.000 1.026 58 V CB 1.383 33.196 31.823 -0.016 0.000 1.080 58 V HN 0.083 nan 8.190 nan 0.000 0.444 59 S N 1.275 116.948 115.700 -0.046 0.000 2.573 59 S HA 0.290 4.761 4.470 0.001 0.000 0.277 59 S C -1.116 173.441 174.600 -0.071 0.000 1.346 59 S CA -0.025 58.144 58.200 -0.052 0.000 1.034 59 S CB 0.591 63.768 63.200 -0.037 0.000 0.879 59 S HN 0.826 nan 8.310 nan 0.000 0.528 60 P HA -0.118 nan 4.420 nan 0.000 0.216 60 P C 1.360 178.619 177.300 -0.069 0.000 1.150 60 P CA 1.557 64.617 63.100 -0.066 0.000 0.843 60 P CB -0.575 31.093 31.700 -0.052 0.000 0.787 61 T N -0.205 114.313 114.554 -0.060 0.000 2.737 61 T HA -0.126 4.224 4.350 0.001 0.000 0.265 61 T C 2.046 176.697 174.700 -0.081 0.000 1.038 61 T CA 1.225 63.291 62.100 -0.058 0.000 1.144 61 T CB -0.453 68.391 68.868 -0.039 0.000 0.866 61 T HN 0.152 nan 8.240 nan 0.000 0.434 62 R N 1.420 121.866 120.500 -0.091 0.000 2.066 62 R HA -0.100 4.240 4.340 0.001 0.000 0.232 62 R C 2.514 178.676 176.300 -0.231 0.000 1.131 62 R CA 1.679 57.702 56.100 -0.128 0.000 0.955 62 R CB -0.143 30.097 30.300 -0.099 0.000 0.851 62 R HN 0.473 nan 8.270 nan 0.000 0.432 63 K N -0.086 120.178 120.400 -0.227 0.000 2.057 63 K HA -0.246 4.074 4.320 0.001 0.000 0.207 63 K C 2.091 178.527 176.600 -0.273 0.000 1.049 63 K CA 1.814 57.908 56.287 -0.321 0.000 0.931 63 K CB -0.187 32.227 32.500 -0.144 0.000 0.714 63 K HN 0.064 nan 8.250 nan 0.000 0.440 64 Q N 0.894 120.601 119.800 -0.156 0.000 2.124 64 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 64 Q C 2.031 177.966 176.000 -0.108 0.000 0.977 64 Q CA 1.352 57.093 55.803 -0.102 0.000 0.850 64 Q CB -0.276 28.422 28.738 -0.066 0.000 0.901 64 Q HN 0.437 nan 8.270 nan 0.000 0.429 65 L N -0.628 120.518 121.223 -0.128 0.000 2.017 65 L HA -0.144 4.197 4.340 0.001 0.000 0.208 65 L C 1.861 178.654 176.870 -0.128 0.000 1.073 65 L CA 1.803 56.582 54.840 -0.102 0.000 0.745 65 L CB -0.519 41.487 42.059 -0.088 0.000 0.894 65 L HN 0.292 nan 8.230 nan 0.000 0.432 66 M N -0.635 118.795 119.600 -0.284 0.000 2.159 66 M HA -0.093 4.387 4.480 0.001 0.000 0.263 66 M C 2.363 178.571 176.300 -0.153 0.000 1.063 66 M CA 1.940 57.020 55.300 -0.366 0.000 1.110 66 M CB -1.629 30.304 32.600 -1.112 0.000 1.374 66 M HN 0.415 nan 8.290 nan 0.000 0.411 67 V N -1.409 118.423 119.914 -0.136 0.000 2.358 67 V HA -0.182 3.939 4.120 0.001 0.000 0.246 67 V C 1.760 177.890 176.094 0.061 0.000 1.047 67 V CA 1.979 64.310 62.300 0.052 0.000 1.035 67 V CB -1.137 30.721 31.823 0.059 0.000 0.658 67 V HN 0.165 nan 8.190 nan 0.000 0.452 68 D N 0.683 121.092 120.400 0.014 0.000 2.123 68 D HA -0.120 4.520 4.640 0.001 0.000 0.196 68 D C 2.021 178.348 176.300 0.045 0.000 0.992 68 D CA 1.513 55.528 54.000 0.024 0.000 0.833 68 D CB -0.362 40.438 40.800 0.001 0.000 0.954 68 D HN 0.385 nan 8.370 nan 0.000 0.455 69 L N 0.043 121.297 121.223 0.052 0.000 2.005 69 L HA -0.086 4.255 4.340 0.001 0.000 0.207 69 L C 2.305 179.247 176.870 0.120 0.000 1.072 69 L CA 1.276 56.162 54.840 0.077 0.000 0.744 69 L CB -0.956 41.168 42.059 0.108 0.000 0.895 69 L HN 0.059 nan 8.230 nan 0.000 0.433 70 M N -0.962 118.755 119.600 0.195 0.000 2.117 70 M HA -0.168 4.313 4.480 0.001 0.000 0.262 70 M C 2.385 178.812 176.300 0.211 0.000 1.065 70 M CA 1.600 57.066 55.300 0.277 0.000 1.114 70 M CB -0.520 32.358 32.600 0.463 0.000 1.361 70 M HN 0.162 nan 8.290 nan 0.000 0.408 71 S N -0.400 115.398 115.700 0.163 0.000 2.368 71 S HA -0.146 4.325 4.470 0.001 0.000 0.225 71 S C 1.833 176.488 174.600 0.092 0.000 1.030 71 S CA 1.882 60.155 58.200 0.122 0.000 0.999 71 S CB -0.754 62.501 63.200 0.091 0.000 0.844 71 S HN 0.626 nan 8.310 nan 0.000 0.459 72 T N 2.130 116.727 114.554 0.072 0.000 2.708 72 T HA -0.065 4.286 4.350 0.001 0.000 0.266 72 T C 1.958 176.689 174.700 0.052 0.000 1.037 72 T CA 1.246 63.373 62.100 0.045 0.000 1.146 72 T CB -0.524 68.356 68.868 0.019 0.000 0.865 72 T HN 0.173 nan 8.240 nan 0.000 0.435 73 V N 1.660 121.616 119.914 0.070 0.000 2.255 73 V HA -0.210 3.911 4.120 0.001 0.000 0.247 73 V C 2.533 178.693 176.094 0.109 0.000 1.051 73 V CA 1.822 64.179 62.300 0.095 0.000 1.018 73 V CB -0.567 31.327 31.823 0.118 0.000 0.641 73 V HN 0.563 nan 8.190 nan 0.000 0.445 74 E N -0.147 120.129 120.200 0.127 0.000 2.152 74 E HA -0.166 4.185 4.350 0.001 0.000 0.192 74 E C 2.068 178.720 176.600 0.087 0.000 0.983 74 E CA 1.053 57.527 56.400 0.124 0.000 0.818 74 E CB -0.189 29.610 29.700 0.165 0.000 0.758 74 E HN 0.576 nan 8.360 nan 0.000 0.467 75 N N 0.696 119.440 118.700 0.073 0.000 2.171 75 N HA -0.067 4.673 4.740 0.001 0.000 0.184 75 N C 1.671 177.201 175.510 0.033 0.000 1.021 75 N CA 0.784 53.864 53.050 0.050 0.000 0.854 75 N CB -0.045 38.469 38.487 0.044 0.000 0.994 75 N HN 0.087 nan 8.380 nan 0.000 0.426 76 R N 0.480 120.997 120.500 0.028 0.000 2.153 76 R HA 0.142 4.483 4.340 0.001 0.000 0.218 76 R C 1.174 177.473 176.300 -0.002 0.000 1.072 76 R CA 0.439 56.543 56.100 0.006 0.000 0.990 76 R CB -0.096 30.201 30.300 -0.005 0.000 0.889 76 R HN 0.284 nan 8.270 nan 0.000 0.452 77 L N 0.892 122.126 121.223 0.019 0.000 2.910 77 L HA 0.151 4.492 4.340 0.001 0.000 0.252 77 L C 1.749 178.635 176.870 0.027 0.000 1.195 77 L CA -0.213 54.635 54.840 0.013 0.000 1.003 77 L CB 0.175 42.253 42.059 0.031 0.000 1.328 77 L HN -0.083 nan 8.230 nan 0.000 0.540 78 Q N 0.954 120.772 119.800 0.030 0.000 2.062 78 Q HA -0.244 4.096 4.340 0.001 0.000 0.209 78 Q C 2.398 178.413 176.000 0.025 0.000 0.996 78 Q CA 2.387 58.211 55.803 0.035 0.000 0.859 78 Q CB -0.294 28.463 28.738 0.032 0.000 0.920 78 Q HN 0.656 nan 8.270 nan 0.000 0.415 79 S N 0.091 115.799 115.700 0.014 0.000 2.453 79 S HA -0.114 4.356 4.470 0.001 0.000 0.231 79 S C 1.544 176.148 174.600 0.007 0.000 1.005 79 S CA 0.919 59.124 58.200 0.009 0.000 0.949 79 S CB -0.118 63.083 63.200 0.001 0.000 0.774 79 S HN 0.497 nan 8.310 nan 0.000 0.510 80 Q N -0.253 119.551 119.800 0.006 0.000 2.247 80 Q HA 0.405 4.745 4.340 0.001 0.000 0.211 80 Q C -0.777 175.235 176.000 0.020 0.000 0.861 80 Q CA -0.394 55.412 55.803 0.006 0.000 0.949 80 Q CB 0.043 28.774 28.738 -0.010 0.000 1.115 80 Q HN 0.341 nan 8.270 nan 0.000 0.507 81 L N 1.923 123.164 121.223 0.029 0.000 2.282 81 L HA 0.337 4.677 4.340 0.001 0.000 0.288 81 L C -0.390 176.498 176.870 0.030 0.000 1.033 81 L CA -0.809 54.054 54.840 0.038 0.000 0.807 81 L CB 1.260 43.350 42.059 0.051 0.000 1.209 81 L HN 0.081 nan 8.230 nan 0.000 0.423 82 L N 5.759 126.996 121.223 0.024 0.000 2.466 82 L HA 0.411 4.752 4.340 0.001 0.000 0.257 82 L C -1.870 175.008 176.870 0.012 0.000 1.189 82 L CA -1.388 53.461 54.840 0.016 0.000 0.813 82 L CB -0.331 41.733 42.059 0.009 0.000 1.118 82 L HN 0.459 nan 8.230 nan 0.000 0.471 83 P HA 0.038 nan 4.420 nan 0.000 0.272 83 P C -0.699 176.598 177.300 -0.005 0.000 1.223 83 P CA -0.672 62.440 63.100 0.021 0.000 0.784 83 P CB 0.406 32.122 31.700 0.028 0.000 0.923 84 C N 3.251 122.546 119.300 -0.009 0.000 2.633 84 C HA 0.066 4.526 4.460 0.001 0.000 0.415 84 C C 1.152 176.131 174.990 -0.018 0.000 1.393 84 C CA 0.179 59.167 59.018 -0.050 0.000 1.700 84 C CB -1.975 25.744 27.740 -0.035 0.000 2.541 84 C HN 0.424 nan 8.230 nan 0.000 0.603 85 N N 4.333 123.010 118.700 -0.038 0.000 2.234 85 N HA 0.213 4.953 4.740 0.001 0.000 0.227 85 N C -0.338 175.154 175.510 -0.030 0.000 1.151 85 N CA 0.041 53.075 53.050 -0.026 0.000 0.865 85 N CB 0.188 38.657 38.487 -0.031 0.000 1.066 85 N HN 0.680 nan 8.380 nan 0.000 0.515 86 L N 1.880 123.084 121.223 -0.032 0.000 2.380 86 L HA 0.270 4.611 4.340 0.001 0.000 0.273 86 L C -1.861 175.004 176.870 -0.009 0.000 1.138 86 L CA -1.408 53.415 54.840 -0.029 0.000 0.832 86 L CB 0.223 42.264 42.059 -0.029 0.000 1.124 86 L HN -0.199 nan 8.230 nan 0.000 0.454 87 P HA 0.031 nan 4.420 nan 0.000 0.267 87 P C -2.071 175.235 177.300 0.011 0.000 1.200 87 P CA -0.930 62.168 63.100 -0.003 0.000 0.772 87 P CB 0.086 31.779 31.700 -0.013 0.000 0.855 88 P HA -0.199 nan 4.420 nan 0.000 0.217 88 P C 0.645 177.970 177.300 0.043 0.000 1.148 88 P CA 1.576 64.694 63.100 0.031 0.000 0.828 88 P CB -0.223 31.492 31.700 0.027 0.000 0.783 89 D N -1.883 118.535 120.400 0.031 0.000 2.328 89 D HA -0.019 4.622 4.640 0.001 0.000 0.226 89 D C 1.160 177.484 176.300 0.041 0.000 1.066 89 D CA 0.261 54.286 54.000 0.041 0.000 0.861 89 D CB -0.641 40.167 40.800 0.013 0.000 0.912 89 D HN 0.064 nan 8.370 nan 0.000 0.521 90 V N -0.365 119.575 119.914 0.044 0.000 3.484 90 V HA 0.150 4.270 4.120 0.001 0.000 0.252 90 V C 2.217 178.426 176.094 0.191 0.000 1.282 90 V CA 0.107 62.422 62.300 0.026 0.000 1.104 90 V CB 0.035 31.818 31.823 -0.066 0.000 0.868 90 V HN 0.026 nan 8.190 nan 0.000 0.457 91 R N 0.919 121.489 120.500 0.116 0.000 2.115 91 R HA 0.083 4.423 4.340 0.001 0.000 0.226 91 R C 0.317 176.630 176.300 0.021 0.000 1.100 91 R CA 0.888 57.031 56.100 0.073 0.000 0.980 91 R CB 0.071 30.401 30.300 0.051 0.000 0.875 91 R HN 0.380 nan 8.270 nan 0.000 0.445 92 N N -0.047 118.686 118.700 0.056 0.000 2.500 92 N HA 0.212 4.953 4.740 0.001 0.000 0.291 92 N C -1.534 173.993 175.510 0.028 0.000 1.092 92 N CA -0.359 52.641 53.050 -0.083 0.000 0.890 92 N CB 1.968 40.437 38.487 -0.030 0.000 1.466 92 N HN -0.066 nan 8.380 nan 0.000 0.507 93 F N 0.195 120.056 119.950 -0.147 0.000 2.685 93 F HA 0.635 5.162 4.527 0.000 0.000 0.315 93 F C -0.919 174.833 175.800 -0.081 0.000 1.126 93 F CA -1.013 56.909 58.000 -0.131 0.000 0.950 93 F CB 1.619 40.492 39.000 -0.210 0.000 1.360 93 F HN 0.273 nan 8.300 nan 0.000 0.469 94 N N 0.130 118.976 118.700 0.244 0.000 2.823 94 N HA 0.236 4.977 4.740 0.001 0.000 0.251 94 N C -2.286 173.439 175.510 0.358 0.000 1.392 94 N CA -0.840 52.388 53.050 0.297 0.000 0.864 94 N CB 2.031 40.632 38.487 0.190 0.000 1.481 94 N HN 0.896 nan 8.380 nan 0.000 0.508 95 N N 0.340 119.262 118.700 0.370 0.000 2.497 95 N HA 0.159 4.899 4.740 0.001 0.000 0.268 95 N C -1.569 174.023 175.510 0.137 0.000 1.171 95 N CA -1.371 51.813 53.050 0.224 0.000 0.948 95 N CB 1.076 39.623 38.487 0.100 0.000 1.069 95 N HN 0.296 nan 8.380 nan 0.000 0.460 96 P HA -0.243 nan 4.420 nan 0.000 0.217 96 P C 0.277 177.612 177.300 0.058 0.000 1.151 96 P CA 1.404 64.548 63.100 0.074 0.000 0.849 96 P CB -0.090 31.644 31.700 0.057 0.000 0.787 97 N N -1.971 116.758 118.700 0.047 0.000 2.515 97 N HA -0.023 4.718 4.740 0.001 0.000 0.185 97 N C 1.232 176.764 175.510 0.036 0.000 1.109 97 N CA 0.923 53.992 53.050 0.032 0.000 0.903 97 N CB -0.388 38.108 38.487 0.015 0.000 0.969 97 N HN 0.156 nan 8.380 nan 0.000 0.450 98 G N 0.903 109.734 108.800 0.053 0.000 2.176 98 G HA2 -0.361 3.599 3.960 0.001 0.000 0.253 98 G HA3 -0.361 3.599 3.960 0.001 0.000 0.253 98 G C 0.936 175.864 174.900 0.046 0.000 0.979 98 G CA 0.562 45.700 45.100 0.064 0.000 0.641 98 G HN 0.611 nan 8.290 nan 0.000 0.530 99 S N -0.934 114.768 115.700 0.003 0.000 2.489 99 S HA 0.650 5.120 4.470 0.001 0.000 0.228 99 S C 1.059 175.591 174.600 -0.114 0.000 0.995 99 S CA 1.438 59.606 58.200 -0.052 0.000 0.934 99 S CB 0.329 63.478 63.200 -0.084 0.000 0.771 99 S HN 2.072 nan 8.310 nan 0.000 0.522 100 A N 0.112 122.881 122.820 -0.085 0.000 2.539 100 A HA 0.800 5.120 4.320 0.001 0.000 0.296 100 A C -0.974 176.705 177.584 0.157 0.000 1.073 100 A CA -0.675 51.280 52.037 -0.137 0.000 0.700 100 A CB 1.647 20.292 19.000 -0.591 0.000 1.296 100 A HN 0.341 nan 8.150 nan 0.000 0.405 101 E N 0.161 120.504 120.200 0.239 0.000 2.343 101 E HA 0.692 5.043 4.350 0.001 0.000 0.278 101 E C -1.111 175.558 176.600 0.115 0.000 0.910 101 E CA -0.539 56.007 56.400 0.244 0.000 0.757 101 E CB 2.137 32.003 29.700 0.277 0.000 1.218 101 E HN 1.432 nan 8.360 nan 0.000 0.435 102 A N 2.226 124.749 122.820 -0.495 0.000 2.594 102 A HA 0.705 5.026 4.320 0.001 0.000 0.295 102 A C -1.372 175.296 177.584 -1.527 0.000 1.071 102 A CA -0.541 50.862 52.037 -1.055 0.000 0.685 102 A CB 2.181 20.575 19.000 -1.010 0.000 1.285 102 A HN 0.369 nan 8.150 nan 0.000 0.405 103 S N -0.183 114.541 115.700 -1.626 0.000 2.542 103 S HA 0.818 5.288 4.470 0.001 0.000 0.293 103 S C -1.760 172.555 174.600 -0.475 0.000 1.089 103 S CA -0.415 57.170 58.200 -1.024 0.000 0.961 103 S CB 1.254 63.842 63.200 -1.019 0.000 1.062 103 S HN 1.397 nan 8.310 nan 0.000 0.483 104 L N 3.624 124.730 121.223 -0.195 0.000 2.470 104 L HA 0.605 4.946 4.340 0.001 0.000 0.268 104 L C -1.574 175.227 176.870 -0.115 0.000 0.964 104 L CA -0.166 54.635 54.840 -0.065 0.000 0.839 104 L CB 2.025 44.146 42.059 0.104 0.000 1.276 104 L HN 0.912 nan 8.230 nan 0.000 0.403 105 H N 5.075 123.903 119.070 -0.403 0.000 2.906 105 H HA 0.698 5.255 4.556 0.001 0.000 0.324 105 H C -1.526 173.676 175.328 -0.209 0.000 0.973 105 H CA -0.391 55.391 56.048 -0.444 0.000 1.321 105 H CB 0.910 30.063 29.762 -1.015 0.000 1.535 105 H HN 0.533 nan 8.280 nan 0.000 0.518 106 I N 5.762 126.116 120.570 -0.360 0.000 2.439 106 I HA 0.408 4.578 4.170 0.001 0.000 0.285 106 I C -0.516 175.446 176.117 -0.259 0.000 1.021 106 I CA -0.822 60.343 61.300 -0.225 0.000 1.091 106 I CB 1.383 39.304 38.000 -0.131 0.000 1.242 106 I HN 0.377 nan 8.210 nan 0.000 0.439 107 R N 4.005 124.398 120.500 -0.178 0.000 2.310 107 R HA 0.420 4.760 4.340 0.001 0.000 0.324 107 R C -0.410 175.911 176.300 0.035 0.000 0.955 107 R CA -0.604 55.439 56.100 -0.095 0.000 0.830 107 R CB 2.046 32.295 30.300 -0.085 0.000 1.154 107 R HN 0.542 nan 8.270 nan 0.000 0.458 108 S N 1.147 116.861 115.700 0.023 0.000 2.585 108 S HA 0.353 4.823 4.470 0.001 0.000 0.273 108 S C 0.432 175.077 174.600 0.075 0.000 1.339 108 S CA -0.296 57.948 58.200 0.073 0.000 1.028 108 S CB 0.829 64.040 63.200 0.019 0.000 0.906 108 S HN 0.700 nan 8.310 nan 0.000 0.528 109 G N 2.062 110.921 108.800 0.098 0.000 2.448 109 G HA2 0.252 4.212 3.960 0.001 0.000 0.285 109 G HA3 0.252 4.212 3.960 0.001 0.000 0.285 109 G C -0.418 174.508 174.900 0.044 0.000 1.176 109 G CA -0.554 44.586 45.100 0.066 0.000 0.852 109 G HN 0.776 nan 8.290 nan 0.000 0.530 110 D N 0.465 120.882 120.400 0.028 0.000 2.443 110 D HA -0.040 4.601 4.640 0.001 0.000 0.239 110 D C 1.623 177.934 176.300 0.018 0.000 1.136 110 D CA -0.100 53.911 54.000 0.019 0.000 0.879 110 D CB 0.949 41.756 40.800 0.011 0.000 1.195 110 D HN 0.556 nan 8.370 nan 0.000 0.443 111 K N 0.773 121.183 120.400 0.016 0.000 2.280 111 K HA -0.123 4.198 4.320 0.001 0.000 0.202 111 K C 1.341 177.948 176.600 0.012 0.000 1.047 111 K CA 1.193 57.490 56.287 0.017 0.000 0.942 111 K CB -0.074 32.435 32.500 0.014 0.000 0.739 111 K HN 0.244 nan 8.250 nan 0.000 0.457 112 S N 0.254 115.958 115.700 0.007 0.000 2.556 112 S HA 0.030 4.500 4.470 0.001 0.000 0.216 112 S C 0.747 175.344 174.600 -0.004 0.000 0.970 112 S CA -0.295 57.906 58.200 0.002 0.000 0.912 112 S CB -0.023 63.178 63.200 0.001 0.000 0.790 112 S HN 0.410 nan 8.310 nan 0.000 0.504 113 S N 1.679 117.377 115.700 -0.004 0.000 2.730 113 S HA 0.542 5.013 4.470 0.001 0.000 0.284 113 S C -2.058 172.531 174.600 -0.017 0.000 1.153 113 S CA -1.346 56.844 58.200 -0.016 0.000 0.995 113 S CB 1.216 64.407 63.200 -0.015 0.000 1.058 113 S HN 0.105 nan 8.310 nan 0.000 0.552 114 P HA 0.242 nan 4.420 nan 0.000 0.241 114 P C -0.128 177.157 177.300 -0.026 0.000 1.191 114 P CA 0.293 63.367 63.100 -0.044 0.000 0.771 114 P CB -0.214 31.430 31.700 -0.093 0.000 0.929 115 I N 0.844 121.408 120.570 -0.011 0.000 2.342 115 I HA 0.120 4.291 4.170 0.001 0.000 0.291 115 I C 1.625 177.778 176.117 0.060 0.000 1.010 115 I CA -0.203 61.114 61.300 0.029 0.000 1.308 115 I CB 0.826 38.850 38.000 0.040 0.000 1.400 115 I HN -0.242 nan 8.210 nan 0.000 0.488 116 D N 6.243 126.683 120.400 0.068 0.000 2.113 116 D HA -0.006 4.635 4.640 0.001 0.000 0.206 116 D C -0.072 176.368 176.300 0.233 0.000 0.979 116 D CA 1.639 55.712 54.000 0.121 0.000 0.862 116 D CB 0.402 41.256 40.800 0.089 0.000 1.013 116 D HN 0.347 nan 8.370 nan 0.000 0.455 117 F N -1.454 118.532 119.950 0.059 0.000 2.741 117 F HA 0.454 4.981 4.527 0.000 0.000 0.311 117 F C -1.278 174.598 175.800 0.127 0.000 1.149 117 F CA -1.532 56.483 58.000 0.026 0.000 0.930 117 F CB 1.067 40.005 39.000 -0.104 0.000 1.312 117 F HN -0.178 nan 8.300 nan 0.000 0.450 118 V N 1.012 121.084 119.914 0.262 0.000 2.555 118 V HA 0.790 4.910 4.120 0.001 0.000 0.302 118 V C -0.923 175.345 176.094 0.291 0.000 1.038 118 V CA -0.824 61.609 62.300 0.222 0.000 0.887 118 V CB 1.588 33.518 31.823 0.179 0.000 0.991 118 V HN 1.061 nan 8.190 nan 0.000 0.434 119 I N 3.441 124.206 120.570 0.326 0.000 2.466 119 I HA 0.864 5.035 4.170 0.001 0.000 0.289 119 I C 0.212 176.489 176.117 0.265 0.000 1.026 119 I CA -0.302 61.178 61.300 0.300 0.000 1.078 119 I CB 1.497 39.774 38.000 0.462 0.000 1.249 119 I HN 0.980 nan 8.210 nan 0.000 0.429 120 G N 4.578 113.473 108.800 0.158 0.000 2.452 120 G HA2 0.664 4.625 3.960 0.001 0.000 0.324 120 G HA3 0.664 4.625 3.960 0.001 0.000 0.324 120 G C -1.294 173.754 174.900 0.247 0.000 1.214 120 G CA -0.396 44.871 45.100 0.279 0.000 0.947 120 G HN 0.714 nan 8.290 nan 0.000 0.478 121 S N 1.025 117.070 115.700 0.576 0.000 2.556 121 S HA 0.813 5.283 4.470 0.001 0.000 0.271 121 S C -1.158 173.834 174.600 0.653 0.000 1.135 121 S CA -1.000 57.502 58.200 0.503 0.000 0.858 121 S CB 1.715 65.100 63.200 0.309 0.000 1.114 121 S HN 1.223 nan 8.310 nan 0.000 0.468 122 W N 1.132 122.675 121.300 0.406 0.000 2.883 122 W HA 0.795 5.455 4.660 0.000 0.000 0.335 122 W C -2.411 174.227 176.519 0.199 0.000 1.083 122 W CA -1.293 56.231 57.345 0.300 0.000 1.233 122 W CB 0.533 30.150 29.460 0.262 0.000 1.412 122 W HN 0.533 nan 8.180 nan 0.000 0.490 123 I N 2.752 123.632 120.570 0.517 0.000 2.498 123 I HA 0.246 4.416 4.170 0.001 0.000 0.290 123 I C -0.742 175.608 176.117 0.388 0.000 1.032 123 I CA -0.701 60.813 61.300 0.358 0.000 1.073 123 I CB 2.122 40.273 38.000 0.251 0.000 1.251 123 I HN 0.553 nan 8.210 nan 0.000 0.426 124 H N 5.322 124.506 119.070 0.191 0.000 2.547 124 H HA 0.685 5.242 4.556 0.001 0.000 0.342 124 H C -1.613 173.614 175.328 -0.169 0.000 1.048 124 H CA -0.587 55.410 56.048 -0.085 0.000 1.204 124 H CB 1.559 30.994 29.762 -0.545 0.000 1.493 124 H HN 0.750 nan 8.280 nan 0.000 0.511 125 C N 5.112 123.998 119.300 -0.691 0.000 2.397 125 C HA 0.767 5.227 4.460 0.001 0.000 0.325 125 C C -0.484 174.135 174.990 -0.618 0.000 1.201 125 C CA -0.301 58.370 59.018 -0.578 0.000 1.377 125 C CB -0.696 26.802 27.740 -0.403 0.000 2.038 125 C HN 1.039 nan 8.230 nan 0.000 0.457 126 K N 6.287 126.403 120.400 -0.473 0.000 2.219 126 K HA 0.540 4.861 4.320 0.001 0.000 0.280 126 K C -0.262 176.231 176.600 -0.178 0.000 1.104 126 K CA -0.101 56.028 56.287 -0.264 0.000 0.925 126 K CB -0.130 32.304 32.500 -0.109 0.000 1.261 126 K HN 0.806 nan 8.250 nan 0.000 0.445 127 I N 4.186 124.661 120.570 -0.159 0.000 2.683 127 I HA 0.025 4.195 4.170 0.001 0.000 0.286 127 I C -0.896 175.176 176.117 -0.076 0.000 1.175 127 I CA -1.551 59.681 61.300 -0.113 0.000 1.429 127 I CB 1.362 39.306 38.000 -0.093 0.000 1.371 127 I HN 0.519 nan 8.210 nan 0.000 0.569 128 P HA -0.283 nan 4.420 nan 0.000 0.219 128 P C 1.462 178.744 177.300 -0.031 0.000 1.151 128 P CA 1.931 65.005 63.100 -0.043 0.000 0.850 128 P CB -0.403 31.273 31.700 -0.039 0.000 0.784 129 T N -4.974 109.561 114.554 -0.032 0.000 2.881 129 T HA 0.071 4.421 4.350 0.001 0.000 0.270 129 T C 1.715 176.404 174.700 -0.017 0.000 1.068 129 T CA 1.633 63.719 62.100 -0.022 0.000 1.131 129 T CB -0.796 68.059 68.868 -0.022 0.000 0.871 129 T HN 0.320 nan 8.240 nan 0.000 0.479 130 G N 0.133 108.921 108.800 -0.021 0.000 2.380 130 G HA2 -0.136 3.824 3.960 0.001 0.000 0.197 130 G HA3 -0.136 3.824 3.960 0.001 0.000 0.197 130 G C 0.012 174.907 174.900 -0.008 0.000 1.001 130 G CA -0.252 44.842 45.100 -0.010 0.000 0.668 130 G HN 0.769 nan 8.290 nan 0.000 0.483 131 V N 2.135 122.037 119.914 -0.019 0.000 2.686 131 V HA 0.667 4.788 4.120 0.001 0.000 0.295 131 V C 0.797 176.864 176.094 -0.046 0.000 1.057 131 V CA 0.040 62.330 62.300 -0.017 0.000 1.012 131 V CB 1.541 33.355 31.823 -0.015 0.000 1.006 131 V HN 1.053 nan 8.190 nan 0.000 0.477 132 S N 3.855 119.535 115.700 -0.033 0.000 2.451 132 S HA 0.672 5.142 4.470 0.001 0.000 0.301 132 S C -0.839 173.707 174.600 -0.091 0.000 1.116 132 S CA -0.680 57.458 58.200 -0.104 0.000 1.093 132 S CB 1.422 64.627 63.200 0.009 0.000 1.017 132 S HN 0.719 nan 8.310 nan 0.000 0.482 133 L N 3.248 124.373 121.223 -0.164 0.000 2.281 133 L HA 0.516 4.856 4.340 0.001 0.000 0.285 133 L C -0.910 175.923 176.870 -0.061 0.000 1.074 133 L CA 0.006 54.789 54.840 -0.094 0.000 0.817 133 L CB 0.090 42.088 42.059 -0.101 0.000 1.168 133 L HN 0.820 nan 8.230 nan 0.000 0.434 134 N N 5.845 124.568 118.700 0.039 0.000 2.443 134 N HA 0.562 5.303 4.740 0.001 0.000 0.269 134 N C -1.254 174.337 175.510 0.135 0.000 0.985 134 N CA -0.395 52.733 53.050 0.129 0.000 0.921 134 N CB 1.481 40.068 38.487 0.167 0.000 1.195 134 N HN 0.510 nan 8.380 nan 0.000 0.492 135 I N 1.634 122.319 120.570 0.192 0.000 2.378 135 I HA 0.363 4.533 4.170 0.001 0.000 0.291 135 I C -0.082 176.220 176.117 0.308 0.000 0.992 135 I CA -0.662 60.760 61.300 0.204 0.000 1.154 135 I CB 1.706 39.821 38.000 0.192 0.000 1.315 135 I HN 0.439 nan 8.210 nan 0.000 0.448 136 T N 1.822 116.536 114.554 0.267 0.000 2.841 136 T HA 0.784 5.134 4.350 0.001 0.000 0.283 136 T C -0.434 174.431 174.700 0.275 0.000 1.000 136 T CA -0.742 61.568 62.100 0.351 0.000 0.977 136 T CB 1.665 70.680 68.868 0.246 0.000 0.979 136 T HN 0.630 nan 8.240 nan 0.000 0.446 137 S N 2.233 118.150 115.700 0.362 0.000 2.541 137 S HA 0.771 5.241 4.470 0.001 0.000 0.271 137 S C -1.254 173.555 174.600 0.349 0.000 1.133 137 S CA -1.001 57.369 58.200 0.283 0.000 0.876 137 S CB 1.152 64.506 63.200 0.257 0.000 1.105 137 S HN 0.830 nan 8.310 nan 0.000 0.470 138 I N 1.969 122.694 120.570 0.259 0.000 2.499 138 I HA 0.505 4.676 4.170 0.001 0.000 0.288 138 I C -0.589 175.635 176.117 0.178 0.000 1.048 138 I CA -0.365 61.118 61.300 0.304 0.000 1.062 138 I CB 2.355 40.585 38.000 0.382 0.000 1.238 138 I HN 0.673 nan 8.210 nan 0.000 0.426 139 S N 3.067 118.883 115.700 0.192 0.000 2.542 139 S HA 0.802 5.273 4.470 0.001 0.000 0.293 139 S C -0.188 174.411 174.600 -0.003 0.000 1.089 139 S CA -0.755 57.461 58.200 0.027 0.000 0.961 139 S CB 2.159 65.449 63.200 0.151 0.000 1.062 139 S HN 0.785 nan 8.310 nan 0.000 0.483 140 G N 1.187 109.789 108.800 -0.330 0.000 2.544 140 G HA2 0.682 4.642 3.960 0.001 0.000 0.313 140 G HA3 0.682 4.642 3.960 0.001 0.000 0.313 140 G C -1.407 173.232 174.900 -0.435 0.000 1.316 140 G CA -0.454 44.431 45.100 -0.358 0.000 0.944 140 G HN 0.482 nan 8.290 nan 0.000 0.489 141 F N 1.763 121.496 119.950 -0.362 0.000 2.444 141 F HA 0.490 5.017 4.527 0.000 0.000 0.342 141 F C 0.455 176.143 175.800 -0.187 0.000 1.121 141 F CA -0.756 56.984 58.000 -0.433 0.000 0.997 141 F CB 2.043 40.374 39.000 -1.114 0.000 1.130 141 F HN 0.063 nan 8.300 nan 0.000 0.454 142 L N 3.187 124.469 121.223 0.097 0.000 2.360 142 L HA 0.422 4.763 4.340 0.001 0.000 0.271 142 L C -0.104 176.806 176.870 0.066 0.000 1.057 142 L CA -0.981 53.906 54.840 0.080 0.000 0.803 142 L CB 1.316 43.412 42.059 0.062 0.000 1.207 142 L HN 0.653 nan 8.230 nan 0.000 0.445 143 N N -1.040 117.691 118.700 0.052 0.000 2.476 143 N HA 0.083 4.823 4.740 0.001 0.000 0.287 143 N C 0.527 176.067 175.510 0.049 0.000 1.262 143 N CA -0.373 52.712 53.050 0.058 0.000 0.980 143 N CB 0.372 38.891 38.487 0.054 0.000 1.163 143 N HN 0.508 nan 8.380 nan 0.000 0.592 144 S N -2.338 113.392 115.700 0.049 0.000 2.607 144 S HA -0.062 4.409 4.470 0.001 0.000 0.224 144 S C 1.189 175.812 174.600 0.038 0.000 0.969 144 S CA 0.255 58.483 58.200 0.046 0.000 0.927 144 S CB -1.114 62.114 63.200 0.046 0.000 0.772 144 S HN 0.670 nan 8.310 nan 0.000 0.533 145 S N 0.222 115.940 115.700 0.030 0.000 2.562 145 S HA 0.132 4.603 4.470 0.001 0.000 0.221 145 S C 0.626 175.240 174.600 0.023 0.000 0.975 145 S CA 0.287 58.501 58.200 0.023 0.000 0.918 145 S CB -0.230 62.979 63.200 0.015 0.000 0.772 145 S HN 0.514 nan 8.310 nan 0.000 0.531 146 T N 0.866 115.436 114.554 0.026 0.000 2.909 146 T HA 0.452 4.803 4.350 0.001 0.000 0.299 146 T C 0.273 175.006 174.700 0.056 0.000 1.073 146 T CA -0.802 61.317 62.100 0.031 0.000 0.999 146 T CB 1.784 70.649 68.868 -0.006 0.000 1.098 146 T HN 0.319 nan 8.240 nan 0.000 0.477 147 K N 2.122 122.581 120.400 0.100 0.000 2.379 147 K HA 0.511 4.831 4.320 0.001 0.000 0.194 147 K C 0.907 177.614 176.600 0.178 0.000 1.031 147 K CA -0.141 56.250 56.287 0.174 0.000 1.037 147 K CB 0.134 32.802 32.500 0.281 0.000 0.824 147 K HN 0.513 nan 8.250 nan 0.000 0.516 148 A N 2.987 125.793 122.820 -0.023 0.000 2.507 148 A HA 0.224 4.544 4.320 0.001 0.000 0.235 148 A C -2.302 175.149 177.584 -0.222 0.000 1.070 148 A CA -1.076 50.727 52.037 -0.389 0.000 0.768 148 A CB -0.215 18.577 19.000 -0.347 0.000 1.011 148 A HN 0.161 nan 8.150 nan 0.000 0.502 149 P HA 0.111 nan 4.420 nan 0.000 0.270 149 P C -0.220 177.173 177.300 0.156 0.000 1.223 149 P CA -0.360 62.725 63.100 -0.026 0.000 0.785 149 P CB 0.483 32.151 31.700 -0.053 0.000 0.923 150 N N 0.383 119.111 118.700 0.046 0.000 2.366 150 N HA 0.401 5.142 4.740 0.001 0.000 0.277 150 N C -0.853 174.480 175.510 -0.294 0.000 1.275 150 N CA -0.007 53.005 53.050 -0.063 0.000 0.964 150 N CB -0.048 38.178 38.487 -0.436 0.000 1.167 150 N HN 0.357 nan 8.380 nan 0.000 0.568 151 F N -0.216 119.161 119.950 -0.956 0.000 2.565 151 F HA 0.607 5.135 4.527 0.002 0.000 0.313 151 F C -1.054 174.341 175.800 -0.674 0.000 1.091 151 F CA -0.732 56.646 58.000 -1.036 0.000 0.915 151 F CB 1.213 39.081 39.000 -1.885 0.000 1.208 151 F HN 0.074 nan 8.300 nan 0.000 0.453 152 V N 7.191 126.300 119.914 -1.342 0.000 2.777 152 V HA 0.749 4.869 4.120 0.001 0.000 0.306 152 V C -2.273 173.202 176.094 -1.031 0.000 1.112 152 V CA -0.556 61.154 62.300 -0.983 0.000 0.917 152 V CB 1.979 33.532 31.823 -0.449 0.000 1.018 152 V HN 0.830 nan 8.190 nan 0.000 0.426 153 V N 6.139 125.630 119.914 -0.706 0.000 2.577 153 V HA 0.760 4.881 4.120 0.001 0.000 0.303 153 V C -0.823 175.207 176.094 -0.107 0.000 1.042 153 V CA -0.031 62.069 62.300 -0.333 0.000 0.872 153 V CB 1.897 33.613 31.823 -0.178 0.000 0.998 153 V HN 1.066 nan 8.190 nan 0.000 0.423 154 E N 5.259 125.426 120.200 -0.056 0.000 2.290 154 E HA 0.586 4.937 4.350 0.001 0.000 0.274 154 E C -1.922 174.681 176.600 0.005 0.000 0.889 154 E CA -0.647 55.763 56.400 0.017 0.000 0.760 154 E CB 2.024 31.746 29.700 0.036 0.000 1.206 154 E HN 0.729 nan 8.360 nan 0.000 0.419 155 L N 5.610 126.851 121.223 0.031 0.000 2.333 155 L HA 0.566 4.906 4.340 0.001 0.000 0.280 155 L C -0.769 176.116 176.870 0.025 0.000 1.004 155 L CA -0.704 54.141 54.840 0.009 0.000 0.820 155 L CB 1.453 43.515 42.059 0.005 0.000 1.247 155 L HN 0.512 nan 8.230 nan 0.000 0.416 156 I N 3.559 124.119 120.570 -0.017 0.000 2.410 156 I HA 0.393 4.564 4.170 0.001 0.000 0.286 156 I C -0.524 175.577 176.117 -0.027 0.000 1.009 156 I CA -0.228 61.064 61.300 -0.012 0.000 1.111 156 I CB 1.828 39.800 38.000 -0.046 0.000 1.262 156 I HN 0.580 nan 8.210 nan 0.000 0.443 157 Q N 4.838 124.640 119.800 0.002 0.000 2.285 157 Q HA 0.603 4.943 4.340 0.001 0.000 0.269 157 Q C -1.459 174.543 176.000 0.005 0.000 1.030 157 Q CA -0.382 55.421 55.803 -0.001 0.000 0.788 157 Q CB 2.107 30.850 28.738 0.010 0.000 1.266 157 Q HN 0.711 nan 8.270 nan 0.000 0.438 162 S N 1.225 116.925 115.700 0.000 0.000 2.521 162 S HA 0.795 5.265 4.470 0.001 0.000 0.295 162 S C -1.461 173.131 174.600 -0.013 0.000 1.098 162 S CA -0.613 57.585 58.200 -0.004 0.000 0.999 162 S CB 1.483 64.683 63.200 -0.000 0.000 1.034 162 S HN 0.403 nan 8.310 nan 0.000 0.483 163 L N 4.524 125.732 121.223 -0.024 0.000 2.611 163 L HA 0.674 5.015 4.340 0.001 0.000 0.260 163 L C -1.808 175.016 176.870 -0.077 0.000 0.924 163 L CA -0.610 54.206 54.840 -0.041 0.000 0.901 163 L CB 1.729 43.773 42.059 -0.025 0.000 1.369 163 L HN 0.500 nan 8.230 nan 0.000 0.415 164 V N 4.825 124.659 119.914 -0.134 0.000 2.439 164 V HA 0.449 4.569 4.120 0.001 0.000 0.282 164 V C -0.310 175.686 176.094 -0.163 0.000 1.039 164 V CA -0.431 61.724 62.300 -0.242 0.000 0.913 164 V CB 1.544 33.058 31.823 -0.516 0.000 0.983 164 V HN 0.587 nan 8.190 nan 0.000 0.460 165 L N 7.213 128.364 121.223 -0.121 0.000 2.313 165 L HA 0.660 5.000 4.340 0.001 0.000 0.283 165 L C -0.644 176.201 176.870 -0.043 0.000 1.013 165 L CA 0.206 55.009 54.840 -0.062 0.000 0.816 165 L CB 1.259 43.304 42.059 -0.023 0.000 1.236 165 L HN 0.549 nan 8.230 nan 0.000 0.419 166 I N 6.465 127.013 120.570 -0.036 0.000 2.382 166 I HA 0.386 4.556 4.170 0.001 0.000 0.285 166 I C -1.213 174.865 176.117 -0.065 0.000 1.007 166 I CA -0.530 60.762 61.300 -0.014 0.000 1.142 166 I CB 1.660 39.668 38.000 0.012 0.000 1.289 166 I HN 0.481 nan 8.210 nan 0.000 0.453 167 L N 7.128 128.314 121.223 -0.061 0.000 2.404 167 L HA 0.684 5.025 4.340 0.001 0.000 0.272 167 L C -1.436 175.377 176.870 -0.094 0.000 0.980 167 L CA 0.211 54.982 54.840 -0.116 0.000 0.836 167 L CB 1.472 43.495 42.059 -0.060 0.000 1.238 167 L HN 0.531 nan 8.230 nan 0.000 0.408 168 D N 3.434 123.722 120.400 -0.187 0.000 2.623 168 D HA 0.459 5.100 4.640 0.001 0.000 0.241 168 D C -1.850 174.370 176.300 -0.133 0.000 1.241 168 D CA -0.364 53.582 54.000 -0.091 0.000 0.788 168 D CB 1.555 42.319 40.800 -0.059 0.000 1.413 168 D HN 0.354 nan 8.370 nan 0.000 0.429 169 L N 3.188 124.438 121.223 0.046 0.000 2.360 169 L HA 0.469 4.809 4.340 0.001 0.000 0.265 169 L C -2.224 174.742 176.870 0.160 0.000 1.066 169 L CA -1.913 52.971 54.840 0.073 0.000 0.929 169 L CB 0.483 42.630 42.059 0.148 0.000 1.306 169 L HN 0.211 nan 8.230 nan 0.000 0.434 170 P HA 0.050 nan 4.420 nan 0.000 0.267 170 P C -0.334 176.990 177.300 0.039 0.000 1.205 170 P CA 0.017 63.081 63.100 -0.060 0.000 0.765 170 P CB 0.163 31.650 31.700 -0.354 0.000 0.828 171 H N 3.102 122.223 119.070 0.085 0.000 2.771 171 H HA 0.220 4.776 4.556 -0.000 0.000 0.364 171 H C 0.298 175.625 175.328 -0.002 0.000 1.133 171 H CA 0.046 56.214 56.048 0.199 0.000 1.423 171 H CB 0.786 30.637 29.762 0.148 0.000 1.425 171 H HN 0.449 nan 8.280 nan 0.000 0.606 172 R N 0.492 121.005 120.500 0.023 0.000 2.509 172 R HA 0.224 4.564 4.340 0.001 0.000 0.297 172 R C -0.080 176.096 176.300 -0.206 0.000 0.951 172 R CA -0.223 55.811 56.100 -0.109 0.000 1.103 172 R CB 0.803 31.099 30.300 -0.006 0.000 1.283 172 R HN 0.489 nan 8.270 nan 0.000 0.534 173 K N 0.852 120.985 120.400 -0.446 0.000 2.385 173 K HA 0.141 4.462 4.320 0.001 0.000 0.248 173 K C -1.168 175.293 176.600 -0.232 0.000 0.955 173 K CA -0.756 55.269 56.287 -0.437 0.000 0.816 173 K CB 2.115 34.140 32.500 -0.792 0.000 1.250 173 K HN -0.060 nan 8.250 nan 0.000 0.434 174 D N 2.528 122.860 120.400 -0.113 0.000 2.434 174 D HA -0.046 4.595 4.640 0.001 0.000 0.252 174 D C 0.791 177.051 176.300 -0.068 0.000 1.185 174 D CA -0.116 53.862 54.000 -0.037 0.000 0.886 174 D CB 0.907 41.696 40.800 -0.019 0.000 1.148 174 D HN 0.171 nan 8.370 nan 0.000 0.483 175 L N 4.801 125.979 121.223 -0.075 0.000 2.291 175 L HA -0.097 4.243 4.340 0.001 0.000 0.214 175 L C 2.232 179.080 176.870 -0.037 0.000 1.120 175 L CA 0.678 55.472 54.840 -0.075 0.000 0.799 175 L CB -0.545 41.389 42.059 -0.208 0.000 0.925 175 L HN 0.403 nan 8.230 nan 0.000 0.446 176 V N -1.280 118.611 119.914 -0.038 0.000 2.446 176 V HA -0.142 3.978 4.120 0.001 0.000 0.244 176 V C 2.307 178.399 176.094 -0.004 0.000 1.039 176 V CA 0.831 63.119 62.300 -0.020 0.000 1.045 176 V CB -0.121 31.690 31.823 -0.021 0.000 0.681 176 V HN 0.293 nan 8.190 nan 0.000 0.459 177 L N 0.224 121.444 121.223 -0.005 0.000 2.156 177 L HA 0.033 4.374 4.340 0.001 0.000 0.208 177 L C 0.500 177.379 176.870 0.015 0.000 1.095 177 L CA 1.276 56.118 54.840 0.003 0.000 0.770 177 L CB -0.010 42.048 42.059 -0.002 0.000 0.914 177 L HN 0.464 nan 8.230 nan 0.000 0.439 178 N N 0.439 119.150 118.700 0.020 0.000 2.918 178 N HA 0.188 4.929 4.740 0.001 0.000 0.270 178 N C -2.033 173.543 175.510 0.109 0.000 1.536 178 N CA -0.914 52.173 53.050 0.062 0.000 0.877 178 N CB 1.072 39.589 38.487 0.050 0.000 1.190 178 N HN 0.159 nan 8.380 nan 0.000 0.492 179 P HA -0.056 nan 4.420 nan 0.000 0.223 179 P C 0.487 177.853 177.300 0.111 0.000 1.151 179 P CA 0.930 64.080 63.100 0.084 0.000 0.787 179 P CB 0.626 32.354 31.700 0.046 0.000 0.788 180 D N -0.912 119.556 120.400 0.113 0.000 2.117 180 D HA -0.173 4.467 4.640 0.001 0.000 0.198 180 D C 1.931 178.312 176.300 0.136 0.000 0.982 180 D CA 1.003 55.060 54.000 0.094 0.000 0.828 180 D CB -1.070 39.774 40.800 0.074 0.000 0.967 180 D HN 0.169 nan 8.370 nan 0.000 0.464 181 Y N 1.036 121.395 120.300 0.099 0.000 2.128 181 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 181 Y C 2.196 178.266 175.900 0.284 0.000 1.154 181 Y CA 1.179 59.408 58.100 0.215 0.000 1.149 181 Y CB -0.399 38.214 38.460 0.254 0.000 0.976 181 Y HN -0.053 nan 8.280 nan 0.000 0.505 182 L N 0.965 122.456 121.223 0.446 0.000 2.042 182 L HA -0.224 4.116 4.340 0.001 0.000 0.210 182 L C 2.431 179.456 176.870 0.258 0.000 1.076 182 L CA 2.333 57.393 54.840 0.367 0.000 0.749 182 L CB -0.876 41.283 42.059 0.167 0.000 0.893 182 L HN 0.252 nan 8.230 nan 0.000 0.432 183 K N -0.646 119.831 120.400 0.128 0.000 2.025 183 K HA -0.243 4.078 4.320 0.001 0.000 0.207 183 K C 2.182 178.759 176.600 -0.038 0.000 1.049 183 K CA 1.725 58.040 56.287 0.046 0.000 0.933 183 K CB -0.242 32.268 32.500 0.016 0.000 0.714 183 K HN 0.518 nan 8.250 nan 0.000 0.438 184 E N -0.729 119.382 120.200 -0.148 0.000 2.051 184 E HA -0.211 4.140 4.350 0.001 0.000 0.192 184 E C 1.481 177.783 176.600 -0.497 0.000 0.991 184 E CA 1.531 57.685 56.400 -0.409 0.000 0.799 184 E CB -0.058 29.220 29.700 -0.703 0.000 0.748 184 E HN 0.490 nan 8.360 nan 0.000 0.449 185 Y N -2.322 117.825 120.300 -0.255 0.000 2.497 185 Y HA 0.036 4.586 4.550 0.000 0.000 0.265 185 Y C 0.950 176.483 175.900 -0.612 0.000 1.111 185 Y CA 0.253 58.051 58.100 -0.503 0.000 1.288 185 Y CB 0.522 38.499 38.460 -0.805 0.000 1.082 185 Y HN 0.122 nan 8.280 nan 0.000 0.536 186 Y N -2.282 118.069 120.300 0.084 0.000 2.736 186 Y HA 0.038 4.590 4.550 0.003 0.000 0.272 186 Y C 2.308 178.231 175.900 0.038 0.000 1.118 186 Y CA -0.046 58.099 58.100 0.076 0.000 1.248 186 Y CB -0.345 38.163 38.460 0.080 0.000 1.437 186 Y HN -0.160 nan 8.280 nan 0.000 0.481 187 Q N 0.806 120.708 119.800 0.169 0.000 2.083 187 Q HA -0.160 4.180 4.340 0.001 0.000 0.198 187 Q C 0.441 176.461 176.000 0.034 0.000 0.969 187 Q CA 1.885 57.738 55.803 0.083 0.000 0.838 187 Q CB 0.027 28.800 28.738 0.060 0.000 0.900 187 Q HN 0.376 nan 8.270 nan 0.000 0.436 188 D N -0.425 119.975 120.400 0.000 0.000 2.349 188 D HA -0.048 4.593 4.640 0.001 0.000 0.224 188 D C 1.274 177.559 176.300 -0.024 0.000 1.029 188 D CA 1.168 55.151 54.000 -0.029 0.000 0.879 188 D CB 0.377 41.135 40.800 -0.070 0.000 0.906 188 D HN 0.414 nan 8.370 nan 0.000 0.528 189 T N -3.685 110.867 114.554 -0.004 0.000 3.010 189 T HA 0.454 4.804 4.350 0.001 0.000 0.257 189 T C 1.309 176.034 174.700 0.042 0.000 1.020 189 T CA 0.380 62.486 62.100 0.010 0.000 0.938 189 T CB 0.494 69.362 68.868 0.000 0.000 1.049 189 T HN 0.051 nan 8.240 nan 0.000 0.522 190 A N 0.903 123.744 122.820 0.035 0.000 2.826 190 A HA -0.170 4.151 4.320 0.001 0.000 0.274 190 A C 1.334 178.928 177.584 0.016 0.000 1.443 190 A CA 1.124 53.167 52.037 0.010 0.000 0.833 190 A CB -2.766 16.219 19.000 -0.025 0.000 1.023 190 A HN 0.597 nan 8.150 nan 0.000 0.600 191 L N -1.412 119.883 121.223 0.120 0.000 2.131 191 L HA -0.184 4.156 4.340 0.001 0.000 0.210 191 L C 2.199 179.181 176.870 0.188 0.000 1.092 191 L CA 1.849 56.835 54.840 0.243 0.000 0.759 191 L CB -0.283 41.931 42.059 0.260 0.000 0.903 191 L HN 0.602 nan 8.230 nan 0.000 0.435 192 D N -0.579 119.880 120.400 0.098 0.000 2.218 192 D HA -0.163 4.477 4.640 0.001 0.000 0.204 192 D C 2.302 178.601 176.300 -0.002 0.000 0.976 192 D CA 1.213 55.250 54.000 0.063 0.000 0.853 192 D CB 0.142 40.970 40.800 0.046 0.000 0.939 192 D HN 0.314 nan 8.370 nan 0.000 0.481 193 S N -0.879 114.754 115.700 -0.110 0.000 2.400 193 S HA -0.231 4.240 4.470 0.001 0.000 0.232 193 S C 1.873 176.367 174.600 -0.177 0.000 1.025 193 S CA 0.965 59.056 58.200 -0.181 0.000 0.993 193 S CB -0.629 62.410 63.200 -0.268 0.000 0.808 193 S HN 0.416 nan 8.310 nan 0.000 0.478 194 H N 1.469 120.571 119.070 0.054 0.000 2.326 194 H HA 0.078 4.634 4.556 0.000 0.000 0.301 194 H C 2.494 177.852 175.328 0.050 0.000 1.081 194 H CA 1.540 57.623 56.048 0.058 0.000 1.334 194 H CB -0.481 29.320 29.762 0.065 0.000 1.385 194 H HN 0.449 nan 8.280 nan 0.000 0.504 195 R N 1.227 121.820 120.500 0.156 0.000 2.094 195 R HA -0.181 4.160 4.340 0.001 0.000 0.239 195 R C 2.215 178.550 176.300 0.057 0.000 1.137 195 R CA 1.891 58.048 56.100 0.094 0.000 0.943 195 R CB 0.016 30.363 30.300 0.078 0.000 0.850 195 R HN 0.430 nan 8.270 nan 0.000 0.433 196 Q N -0.638 119.183 119.800 0.036 0.000 2.079 196 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 196 Q C 2.249 178.258 176.000 0.015 0.000 0.974 196 Q CA 1.658 57.471 55.803 0.017 0.000 0.840 196 Q CB -0.106 28.633 28.738 0.002 0.000 0.898 196 Q HN 0.257 nan 8.270 nan 0.000 0.430 197 S N 0.304 116.018 115.700 0.024 0.000 2.368 197 S HA -0.124 4.347 4.470 0.001 0.000 0.225 197 S C 1.809 176.420 174.600 0.018 0.000 1.030 197 S CA 0.760 58.981 58.200 0.034 0.000 0.999 197 S CB -0.039 63.202 63.200 0.068 0.000 0.844 197 S HN 0.166 nan 8.310 nan 0.000 0.459 198 L N 1.498 122.742 121.223 0.035 0.000 2.046 198 L HA 0.088 4.429 4.340 0.001 0.000 0.208 198 L C 2.217 179.070 176.870 -0.029 0.000 1.077 198 L CA 1.466 56.306 54.840 0.000 0.000 0.747 198 L CB -1.137 40.949 42.059 0.043 0.000 0.896 198 L HN 0.358 nan 8.230 nan 0.000 0.432 199 L N -1.040 120.180 121.223 -0.004 0.000 2.275 199 L HA -0.207 4.133 4.340 0.001 0.000 0.215 199 L C 2.414 179.272 176.870 -0.021 0.000 1.119 199 L CA 0.824 55.660 54.840 -0.007 0.000 0.790 199 L CB -0.365 41.699 42.059 0.008 0.000 0.919 199 L HN 0.270 nan 8.230 nan 0.000 0.443 200 K N -0.323 120.059 120.400 -0.030 0.000 2.152 200 K HA -0.113 4.208 4.320 0.001 0.000 0.206 200 K C 0.443 177.011 176.600 -0.053 0.000 1.048 200 K CA 0.504 56.770 56.287 -0.034 0.000 0.933 200 K CB -0.071 32.411 32.500 -0.030 0.000 0.721 200 K HN 0.092 nan 8.250 nan 0.000 0.447 201 L N 1.566 122.735 121.223 -0.091 0.000 2.455 201 L HA 0.029 4.369 4.340 0.001 0.000 0.272 201 L C -1.539 175.297 176.870 -0.057 0.000 1.174 201 L CA -1.282 53.495 54.840 -0.105 0.000 0.869 201 L CB 0.154 42.106 42.059 -0.179 0.000 1.130 201 L HN -0.096 nan 8.230 nan 0.000 0.474 202 P HA -0.153 nan 4.420 nan 0.000 0.218 202 P C 0.986 178.276 177.300 -0.016 0.000 1.148 202 P CA 1.097 64.184 63.100 -0.022 0.000 0.822 202 P CB 0.261 31.952 31.700 -0.016 0.000 0.784 203 E N -0.843 119.344 120.200 -0.021 0.000 2.478 203 E HA 0.030 4.380 4.350 0.001 0.000 0.194 203 E C 0.147 176.741 176.600 -0.009 0.000 1.045 203 E CA 0.343 56.736 56.400 -0.011 0.000 0.868 203 E CB -0.323 29.371 29.700 -0.010 0.000 0.885 203 E HN 0.077 nan 8.360 nan 0.000 0.505 204 V N 2.195 122.099 119.914 -0.017 0.000 2.383 204 V HA 0.262 4.383 4.120 0.001 0.000 0.275 204 V C -0.370 175.728 176.094 0.007 0.000 1.036 204 V CA -0.582 61.714 62.300 -0.006 0.000 0.889 204 V CB 0.667 32.478 31.823 -0.020 0.000 0.985 204 V HN 0.111 nan 8.190 nan 0.000 0.459 205 N N 4.683 123.398 118.700 0.026 0.000 2.380 205 N HA 0.586 5.327 4.740 0.001 0.000 0.290 205 N C -3.016 172.530 175.510 0.059 0.000 1.236 205 N CA -1.686 51.385 53.050 0.035 0.000 0.780 205 N CB 2.125 40.633 38.487 0.036 0.000 1.438 205 N HN 0.337 nan 8.380 nan 0.000 0.491 206 P HA -0.045 nan 4.420 nan 0.000 0.268 206 P C -1.421 175.950 177.300 0.117 0.000 1.204 206 P CA 0.318 63.459 63.100 0.069 0.000 0.768 206 P CB 0.121 31.840 31.700 0.031 0.000 0.842 207 Y N 4.310 124.617 120.300 0.011 0.000 2.341 207 Y HA 0.393 4.946 4.550 0.005 0.000 0.340 207 Y C -0.799 175.111 175.900 0.016 0.000 0.997 207 Y CA -0.729 57.380 58.100 0.015 0.000 1.149 207 Y CB 0.780 39.251 38.460 0.018 0.000 1.171 207 Y HN 0.053 nan 8.280 nan 0.000 0.494 208 V N 6.659 126.260 119.914 -0.521 0.000 2.294 208 V HA 0.185 4.305 4.120 0.001 0.000 0.272 208 V C 0.280 175.943 176.094 -0.719 0.000 1.027 208 V CA -0.744 61.279 62.300 -0.462 0.000 0.823 208 V CB 0.745 32.443 31.823 -0.209 0.000 1.030 208 V HN 0.892 nan 8.190 nan 0.000 0.457 209 S N 6.639 121.912 115.700 -0.712 0.000 2.558 209 S HA 0.103 4.574 4.470 0.001 0.000 0.293 209 S C -0.997 173.484 174.600 -0.198 0.000 1.292 209 S CA -0.546 57.377 58.200 -0.463 0.000 1.063 209 S CB 0.934 64.071 63.200 -0.106 0.000 0.831 209 S HN 0.623 nan 8.310 nan 0.000 0.499 210 P HA 0.001 nan 4.420 nan 0.000 0.222 210 P C 0.147 177.457 177.300 0.017 0.000 1.147 210 P CA 0.494 63.584 63.100 -0.018 0.000 0.790 210 P CB 0.074 31.790 31.700 0.027 0.000 0.780 211 S N -0.138 115.591 115.700 0.048 0.000 2.422 211 S HA 0.165 4.635 4.470 0.001 0.000 0.283 211 S C 1.214 175.869 174.600 0.092 0.000 1.163 211 S CA -0.496 57.760 58.200 0.094 0.000 1.054 211 S CB -0.492 62.797 63.200 0.149 0.000 0.967 211 S HN -0.078 nan 8.310 nan 0.000 0.499 212 L N 4.748 126.029 121.223 0.096 0.000 2.191 212 L HA -0.067 4.274 4.340 0.001 0.000 0.212 212 L C 1.947 178.904 176.870 0.144 0.000 1.103 212 L CA 1.275 56.169 54.840 0.091 0.000 0.769 212 L CB -0.470 41.639 42.059 0.082 0.000 0.908 212 L HN 0.726 nan 8.230 nan 0.000 0.438 213 F N 0.202 120.182 119.950 0.050 0.000 2.113 213 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 213 F C 2.324 178.195 175.800 0.119 0.000 1.103 213 F CA 1.274 59.322 58.000 0.080 0.000 1.248 213 F CB 0.015 39.057 39.000 0.071 0.000 0.999 213 F HN -0.276 nan 8.300 nan 0.000 0.475 214 V N 1.086 121.095 119.914 0.158 0.000 2.332 214 V HA -0.340 3.781 4.120 0.001 0.000 0.248 214 V C 2.403 178.502 176.094 0.008 0.000 1.055 214 V CA 2.256 64.613 62.300 0.094 0.000 1.038 214 V CB -0.723 31.199 31.823 0.165 0.000 0.651 214 V HN 0.299 nan 8.190 nan 0.000 0.450 215 R N 0.096 120.600 120.500 0.007 0.000 2.091 215 R HA -0.147 4.194 4.340 0.001 0.000 0.238 215 R C 2.433 178.711 176.300 -0.037 0.000 1.136 215 R CA 1.827 57.917 56.100 -0.017 0.000 0.959 215 R CB -0.493 29.797 30.300 -0.017 0.000 0.856 215 R HN 0.515 nan 8.270 nan 0.000 0.437 216 S N 0.421 116.079 115.700 -0.071 0.000 2.436 216 S HA 0.015 4.486 4.470 0.001 0.000 0.228 216 S C 1.948 176.475 174.600 -0.122 0.000 1.014 216 S CA 0.812 58.963 58.200 -0.082 0.000 0.950 216 S CB 0.224 63.372 63.200 -0.087 0.000 0.784 216 S HN 0.431 nan 8.310 nan 0.000 0.504 217 A N 1.773 124.441 122.820 -0.254 0.000 1.970 217 A HA 0.206 4.527 4.320 0.001 0.000 0.216 217 A C 1.316 178.752 177.584 -0.246 0.000 1.170 217 A CA 0.616 52.439 52.037 -0.356 0.000 0.645 217 A CB -0.711 18.084 19.000 -0.342 0.000 0.816 217 A HN 0.413 nan 8.150 nan 0.000 0.447 218 V N -0.756 119.109 119.914 -0.082 0.000 2.953 218 V HA 0.536 4.656 4.120 0.001 0.000 0.304 218 V C 0.529 176.680 176.094 0.094 0.000 1.073 218 V CA -0.554 61.735 62.300 -0.018 0.000 1.064 218 V CB 0.875 32.693 31.823 -0.009 0.000 1.047 218 V HN 0.578 nan 8.190 nan 0.000 0.478 219 S N 2.970 118.721 115.700 0.085 0.000 2.600 219 S HA 0.362 4.833 4.470 0.001 0.000 0.265 219 S C -1.146 173.352 174.600 -0.170 0.000 1.325 219 S CA -0.431 57.712 58.200 -0.096 0.000 1.002 219 S CB 0.678 63.796 63.200 -0.137 0.000 0.921 219 S HN 0.825 nan 8.310 nan 0.000 0.554 220 P HA -0.008 nan 4.420 nan 0.000 0.228 220 P C 1.069 178.320 177.300 -0.082 0.000 1.151 220 P CA 1.150 64.141 63.100 -0.180 0.000 0.770 220 P CB -0.539 31.030 31.700 -0.218 0.000 0.786 221 T N -4.356 110.173 114.554 -0.042 0.000 3.069 221 T HA 0.444 4.794 4.350 0.001 0.000 0.252 221 T C 0.953 175.703 174.700 0.084 0.000 1.053 221 T CA -0.213 61.926 62.100 0.066 0.000 0.964 221 T CB -0.484 68.493 68.868 0.182 0.000 1.005 221 T HN 0.075 nan 8.240 nan 0.000 0.532 222 A N 1.558 124.410 122.820 0.053 0.000 2.565 222 A HA 0.401 4.721 4.320 0.001 0.000 0.237 222 A C 0.601 178.220 177.584 0.058 0.000 1.053 222 A CA -0.130 51.939 52.037 0.054 0.000 0.755 222 A CB -0.138 18.879 19.000 0.029 0.000 0.980 222 A HN 0.397 nan 8.150 nan 0.000 0.506 223 S N 3.287 119.023 115.700 0.060 0.000 2.485 223 S HA 0.341 4.811 4.470 0.001 0.000 0.312 223 S C -0.135 174.503 174.600 0.064 0.000 1.102 223 S CA -0.164 58.074 58.200 0.063 0.000 1.066 223 S CB -0.246 62.993 63.200 0.065 0.000 1.102 223 S HN 0.546 nan 8.310 nan 0.000 0.519 224 M N 5.274 124.928 119.600 0.089 0.000 2.060 224 M HA 0.453 4.934 4.480 0.001 0.000 0.342 224 M C -0.924 175.485 176.300 0.182 0.000 1.031 224 M CA -0.042 55.352 55.300 0.156 0.000 0.981 224 M CB -0.146 32.556 32.600 0.170 0.000 1.376 224 M HN 0.355 nan 8.290 nan 0.000 0.397 225 L N 2.186 123.495 121.223 0.144 0.000 2.388 225 L HA 0.633 4.974 4.340 0.001 0.000 0.264 225 L C -0.341 176.566 176.870 0.062 0.000 0.998 225 L CA -0.883 54.021 54.840 0.106 0.000 0.817 225 L CB 2.775 44.868 42.059 0.056 0.000 1.338 225 L HN 0.450 nan 8.230 nan 0.000 0.414 226 K N 2.771 123.220 120.400 0.081 0.000 2.307 226 K HA 0.632 4.953 4.320 0.001 0.000 0.263 226 K C -1.324 175.288 176.600 0.021 0.000 0.973 226 K CA -0.113 56.196 56.287 0.037 0.000 0.846 226 K CB 0.977 33.541 32.500 0.107 0.000 1.100 226 K HN 0.478 nan 8.250 nan 0.000 0.438 227 I N 3.608 124.176 120.570 -0.003 0.000 2.330 227 I HA 0.264 4.434 4.170 0.001 0.000 0.289 227 I C -0.502 175.615 176.117 0.000 0.000 1.001 227 I CA -0.483 60.816 61.300 -0.001 0.000 1.193 227 I CB 1.488 39.485 38.000 -0.004 0.000 1.345 227 I HN 0.517 nan 8.210 nan 0.000 0.461 228 D N 6.704 127.106 120.400 0.004 0.000 2.432 228 D HA 0.427 5.067 4.640 0.001 0.000 0.265 228 D C -0.260 176.042 176.300 0.004 0.000 1.160 228 D CA -0.053 53.951 54.000 0.006 0.000 0.911 228 D CB 1.813 42.620 40.800 0.011 0.000 1.052 228 D HN 0.570 nan 8.370 nan 0.000 0.508 229 A N 1.598 124.420 122.820 0.003 0.000 2.271 229 A HA 0.297 4.617 4.320 0.001 0.000 0.288 229 A C 1.242 178.829 177.584 0.004 0.000 1.094 229 A CA -0.279 51.760 52.037 0.003 0.000 0.828 229 A CB 0.990 19.993 19.000 0.005 0.000 1.091 229 A HN 0.259 nan 8.150 nan 0.000 0.493 230 E N 0.313 120.516 120.200 0.004 0.000 2.299 230 E HA -0.006 4.344 4.350 0.001 0.000 0.193 230 E C 0.262 176.864 176.600 0.005 0.000 0.998 230 E CA 0.834 57.236 56.400 0.004 0.000 0.851 230 E CB 0.184 29.887 29.700 0.004 0.000 0.795 230 E HN 0.788 nan 8.360 nan 0.000 0.492 231 E N -1.746 118.457 120.200 0.005 0.000 2.458 231 E HA 0.385 4.736 4.350 0.001 0.000 0.278 231 E C 0.735 177.337 176.600 0.005 0.000 1.004 231 E CA 0.025 56.428 56.400 0.005 0.000 0.823 231 E CB 0.346 30.048 29.700 0.004 0.000 1.396 231 E HN -0.161 nan 8.360 nan 0.000 0.463 232 E N 1.093 121.295 120.200 0.004 0.000 2.106 232 E HA -0.201 4.150 4.350 0.001 0.000 0.192 232 E C 1.324 177.925 176.600 0.003 0.000 0.984 232 E CA 2.160 58.561 56.400 0.003 0.000 0.806 232 E CB -1.100 28.601 29.700 0.002 0.000 0.750 232 E HN 0.700 nan 8.360 nan 0.000 0.458 233 D N -0.235 120.167 120.400 0.003 0.000 2.224 233 D HA 0.032 4.673 4.640 0.001 0.000 0.205 233 D C 2.016 178.321 176.300 0.009 0.000 0.965 233 D CA 1.926 55.928 54.000 0.004 0.000 0.852 233 D CB -0.110 40.691 40.800 0.003 0.000 0.947 233 D HN 0.467 nan 8.370 nan 0.000 0.494 234 K N 0.827 121.233 120.400 0.010 0.000 2.025 234 K HA 0.081 4.402 4.320 0.001 0.000 0.207 234 K C 2.074 178.686 176.600 0.020 0.000 1.049 234 K CA 1.256 57.553 56.287 0.016 0.000 0.933 234 K CB -1.375 31.132 32.500 0.012 0.000 0.714 234 K HN 0.244 nan 8.250 nan 0.000 0.438 235 L N 1.149 122.380 121.223 0.013 0.000 2.046 235 L HA -0.119 4.221 4.340 0.001 0.000 0.208 235 L C 2.206 179.086 176.870 0.016 0.000 1.077 235 L CA 2.060 56.908 54.840 0.013 0.000 0.747 235 L CB -0.271 41.792 42.059 0.006 0.000 0.896 235 L HN 0.456 nan 8.230 nan 0.000 0.432 236 E N -0.099 120.107 120.200 0.010 0.000 2.077 236 E HA -0.287 4.064 4.350 0.001 0.000 0.193 236 E C 2.062 178.671 176.600 0.014 0.000 0.989 236 E CA 1.449 57.852 56.400 0.005 0.000 0.800 236 E CB -0.182 29.517 29.700 -0.002 0.000 0.746 236 E HN 0.714 nan 8.360 nan 0.000 0.452 237 E N 0.607 120.822 120.200 0.025 0.000 2.077 237 E HA -0.169 4.182 4.350 0.001 0.000 0.193 237 E C 2.225 178.873 176.600 0.079 0.000 0.989 237 E CA 0.727 57.151 56.400 0.039 0.000 0.800 237 E CB -0.068 29.659 29.700 0.044 0.000 0.746 237 E HN 0.198 nan 8.360 nan 0.000 0.452 238 I N 0.842 121.472 120.570 0.099 0.000 2.226 238 I HA -0.293 3.877 4.170 0.001 0.000 0.245 238 I C 2.446 178.635 176.117 0.120 0.000 1.100 238 I CA 0.780 62.174 61.300 0.156 0.000 1.374 238 I CB -0.171 37.876 38.000 0.079 0.000 1.057 238 I HN 0.188 nan 8.210 nan 0.000 0.413 239 L N 0.505 121.762 121.223 0.056 0.000 1.989 239 L HA -0.236 4.104 4.340 0.001 0.000 0.211 239 L C 2.855 179.734 176.870 0.015 0.000 1.071 239 L CA 1.733 56.590 54.840 0.028 0.000 0.749 239 L CB -0.515 41.545 42.059 0.001 0.000 0.890 239 L HN 0.311 nan 8.230 nan 0.000 0.431 240 R N -0.751 119.750 120.500 0.001 0.000 2.073 240 R HA -0.061 4.279 4.340 0.001 0.000 0.229 240 R C 1.460 177.732 176.300 -0.048 0.000 1.120 240 R CA 1.390 57.477 56.100 -0.022 0.000 0.967 240 R CB -0.724 29.561 30.300 -0.025 0.000 0.862 240 R HN 0.214 nan 8.270 nan 0.000 0.436 241 D N -0.608 119.746 120.400 -0.077 0.000 2.327 241 D HA 0.033 4.674 4.640 0.001 0.000 0.205 241 D C 1.249 177.303 176.300 -0.411 0.000 0.989 241 D CA 0.803 54.664 54.000 -0.231 0.000 0.873 241 D CB 0.195 40.827 40.800 -0.279 0.000 0.955 241 D HN 0.385 nan 8.370 nan 0.000 0.515 242 H N -0.825 118.254 119.070 0.015 0.000 2.143 242 H HA 0.178 4.735 4.556 0.001 0.000 0.238 242 H C 2.207 177.552 175.328 0.027 0.000 0.914 242 H CA 0.184 56.247 56.048 0.026 0.000 1.154 242 H CB 0.258 30.035 29.762 0.025 0.000 1.359 242 H HN -0.140 nan 8.280 nan 0.000 0.493 243 V N 1.485 121.484 119.914 0.141 0.000 2.295 243 V HA -0.233 3.887 4.120 0.001 0.000 0.246 243 V C 2.453 178.570 176.094 0.039 0.000 1.049 243 V CA 2.046 64.390 62.300 0.074 0.000 1.024 243 V CB -0.587 31.264 31.823 0.047 0.000 0.648 243 V HN 0.306 nan 8.190 nan 0.000 0.447 244 S N 0.118 115.831 115.700 0.021 0.000 2.351 244 S HA -0.143 4.328 4.470 0.001 0.000 0.220 244 S C 0.084 174.686 174.600 0.003 0.000 1.035 244 S CA 2.180 60.381 58.200 0.002 0.000 1.031 244 S CB -1.485 61.708 63.200 -0.013 0.000 0.928 244 S HN 0.495 nan 8.310 nan 0.000 0.433 245 P HA -0.051 nan 4.420 nan 0.000 0.215 245 P C 1.462 178.768 177.300 0.011 0.000 1.153 245 P CA 1.515 64.622 63.100 0.011 0.000 0.853 245 P CB -0.160 31.549 31.700 0.015 0.000 0.788 246 A N 0.212 123.047 122.820 0.024 0.000 1.865 246 A HA -0.162 4.159 4.320 0.001 0.000 0.217 246 A C 2.381 179.872 177.584 -0.155 0.000 1.191 246 A CA 2.439 54.444 52.037 -0.053 0.000 0.623 246 A CB -1.701 17.330 19.000 0.052 0.000 0.826 246 A HN 0.194 nan 8.150 nan 0.000 0.444 247 A N -0.373 122.422 122.820 -0.041 0.000 1.908 247 A HA -0.198 4.122 4.320 0.001 0.000 0.218 247 A C 2.114 179.718 177.584 0.033 0.000 1.181 247 A CA 1.977 54.024 52.037 0.016 0.000 0.627 247 A CB -0.463 18.566 19.000 0.049 0.000 0.818 247 A HN 0.577 nan 8.150 nan 0.000 0.445 248 K N -0.802 119.599 120.400 0.000 0.000 2.097 248 K HA -0.105 4.216 4.320 0.001 0.000 0.205 248 K C 1.997 178.586 176.600 -0.018 0.000 1.050 248 K CA 1.241 57.527 56.287 -0.002 0.000 0.938 248 K CB -0.067 32.432 32.500 -0.000 0.000 0.718 248 K HN 0.311 nan 8.250 nan 0.000 0.442 249 E N 0.576 120.744 120.200 -0.053 0.000 2.107 249 E HA -0.089 4.261 4.350 0.001 0.000 0.191 249 E C 2.069 178.636 176.600 -0.055 0.000 0.982 249 E CA 0.649 57.024 56.400 -0.043 0.000 0.809 249 E CB -0.023 29.686 29.700 0.014 0.000 0.756 249 E HN 0.014 nan 8.360 nan 0.000 0.459 250 V N 1.472 121.302 119.914 -0.140 0.000 2.343 250 V HA -0.244 3.876 4.120 0.001 0.000 0.247 250 V C 2.495 178.673 176.094 0.140 0.000 1.051 250 V CA 1.388 63.696 62.300 0.012 0.000 1.036 250 V CB -0.517 31.319 31.823 0.022 0.000 0.654 250 V HN 0.199 nan 8.190 nan 0.000 0.451 251 L N 0.235 121.502 121.223 0.074 0.000 2.046 251 L HA -0.130 4.210 4.340 0.001 0.000 0.208 251 L C 2.506 179.362 176.870 -0.022 0.000 1.077 251 L CA 1.904 56.654 54.840 -0.151 0.000 0.747 251 L CB -0.867 41.036 42.059 -0.260 0.000 0.896 251 L HN 0.287 nan 8.230 nan 0.000 0.432 252 E N -0.492 119.711 120.200 0.004 0.000 2.085 252 E HA -0.176 4.175 4.350 0.001 0.000 0.194 252 E C 2.332 178.952 176.600 0.033 0.000 0.994 252 E CA 1.555 57.963 56.400 0.013 0.000 0.801 252 E CB -0.644 29.064 29.700 0.013 0.000 0.743 252 E HN 0.425 nan 8.360 nan 0.000 0.453 253 V N 0.375 120.330 119.914 0.069 0.000 2.287 253 V HA -0.243 3.878 4.120 0.001 0.000 0.248 253 V C 2.048 178.200 176.094 0.095 0.000 1.053 253 V CA 1.957 64.304 62.300 0.079 0.000 1.027 253 V CB -0.621 31.265 31.823 0.105 0.000 0.646 253 V HN 0.353 nan 8.190 nan 0.000 0.447 254 W N 0.544 121.808 121.300 -0.059 0.000 2.354 254 W HA -0.171 4.489 4.660 0.001 0.000 0.315 254 W C 2.216 178.674 176.519 -0.102 0.000 1.206 254 W CA 1.835 59.131 57.345 -0.082 0.000 1.290 254 W CB -0.425 28.974 29.460 -0.101 0.000 1.152 254 W HN 0.156 nan 8.180 nan 0.000 0.489 255 L N 0.106 121.268 121.223 -0.101 0.000 2.046 255 L HA -0.205 4.135 4.340 0.001 0.000 0.208 255 L C 2.534 179.269 176.870 -0.225 0.000 1.077 255 L CA 1.467 56.154 54.840 -0.255 0.000 0.747 255 L CB -0.848 41.150 42.059 -0.103 0.000 0.896 255 L HN -0.070 nan 8.230 nan 0.000 0.432 256 E N -0.428 119.697 120.200 -0.125 0.000 2.140 256 E HA -0.008 4.343 4.350 0.001 0.000 0.191 256 E C 2.268 178.813 176.600 -0.093 0.000 0.973 256 E CA 0.651 56.994 56.400 -0.096 0.000 0.829 256 E CB 0.173 29.841 29.700 -0.053 0.000 0.781 256 E HN 0.312 nan 8.360 nan 0.000 0.466 257 R N -0.732 119.722 120.500 -0.076 0.000 2.254 257 R HA 0.197 4.537 4.340 0.001 0.000 0.193 257 R C 1.947 178.253 176.300 0.011 0.000 0.929 257 R CA 0.266 56.348 56.100 -0.031 0.000 1.038 257 R CB -0.139 30.160 30.300 -0.002 0.000 1.009 257 R HN 0.182 nan 8.270 nan 0.000 0.512 258 C N -0.670 118.548 119.300 -0.137 0.000 2.426 258 C HA 0.187 4.647 4.460 0.001 0.000 0.318 258 C C 2.624 177.392 174.990 -0.370 0.000 1.451 258 C CA -0.159 58.709 59.018 -0.251 0.000 2.090 258 C CB -0.545 26.983 27.740 -0.353 0.000 2.151 258 C HN 0.048 nan 8.230 nan 0.000 0.608 259 V N 1.263 120.815 119.914 -0.602 0.000 2.270 259 V HA -0.081 4.039 4.120 0.001 0.000 0.245 259 V C 1.024 176.944 176.094 -0.290 0.000 1.043 259 V CA 1.612 63.585 62.300 -0.545 0.000 1.014 259 V CB -0.542 30.828 31.823 -0.756 0.000 0.645 259 V HN 0.414 nan 8.190 nan 0.000 0.447 260 K N 0.677 120.934 120.400 -0.239 0.000 2.336 260 K HA 0.090 4.410 4.320 0.001 0.000 0.262 260 K C 0.360 176.900 176.600 -0.100 0.000 0.992 260 K CA 0.197 56.397 56.287 -0.145 0.000 0.927 260 K CB 0.089 32.517 32.500 -0.120 0.000 0.956 260 K HN 0.390 nan 8.250 nan 0.000 0.495 269 G N 0.875 109.695 108.800 0.034 0.000 2.573 269 G HA2 0.352 4.312 3.960 0.001 0.000 0.274 269 G HA3 0.352 4.312 3.960 0.001 0.000 0.274 269 G C 0.889 175.806 174.900 0.028 0.000 0.575 269 G CA 1.510 46.628 45.100 0.030 0.000 1.076 269 G HN 1.990 nan 8.290 nan 0.000 0.264 270 E N 2.012 122.226 120.200 0.023 0.000 2.048 270 E HA -0.241 4.109 4.350 0.001 0.000 0.202 270 E C 2.513 179.126 176.600 0.022 0.000 1.021 270 E CA 3.004 59.417 56.400 0.021 0.000 0.825 270 E CB -1.191 28.519 29.700 0.018 0.000 0.756 270 E HN 1.158 nan 8.360 nan 0.000 0.454 271 E N 0.364 120.577 120.200 0.022 0.000 2.208 271 E HA -0.089 4.261 4.350 0.001 0.000 0.193 271 E C 1.887 178.501 176.600 0.024 0.000 0.988 271 E CA 1.278 57.691 56.400 0.022 0.000 0.828 271 E CB -0.498 29.214 29.700 0.020 0.000 0.763 271 E HN 0.779 nan 8.360 nan 0.000 0.478 272 E N 0.009 120.226 120.200 0.028 0.000 2.077 272 E HA -0.221 4.129 4.350 0.001 0.000 0.193 272 E C 2.338 178.957 176.600 0.033 0.000 0.989 272 E CA 1.138 57.556 56.400 0.031 0.000 0.800 272 E CB -0.044 29.680 29.700 0.040 0.000 0.746 272 E HN 0.502 nan 8.360 nan 0.000 0.452 273 R N -0.551 119.969 120.500 0.033 0.000 2.115 273 R HA -0.038 4.302 4.340 0.001 0.000 0.226 273 R C 2.261 178.581 176.300 0.033 0.000 1.100 273 R CA 0.820 56.941 56.100 0.035 0.000 0.980 273 R CB -0.136 30.184 30.300 0.033 0.000 0.875 273 R HN 0.253 nan 8.270 nan 0.000 0.445 274 M N 0.807 120.425 119.600 0.030 0.000 2.175 274 M HA -0.105 4.376 4.480 0.001 0.000 0.264 274 M C 2.061 178.380 176.300 0.031 0.000 1.063 274 M CA 1.479 56.797 55.300 0.029 0.000 1.119 274 M CB -0.650 31.964 32.600 0.025 0.000 1.377 274 M HN 0.131 nan 8.290 nan 0.000 0.415 275 E N 0.324 120.541 120.200 0.029 0.000 2.107 275 E HA -0.116 4.235 4.350 0.001 0.000 0.191 275 E C 2.109 178.728 176.600 0.031 0.000 0.982 275 E CA 0.725 57.142 56.400 0.028 0.000 0.809 275 E CB -0.013 29.698 29.700 0.020 0.000 0.756 275 E HN 0.422 nan 8.360 nan 0.000 0.459 276 L N 0.762 122.004 121.223 0.031 0.000 1.990 276 L HA -0.241 4.099 4.340 0.001 0.000 0.213 276 L C 2.547 179.449 176.870 0.055 0.000 1.072 276 L CA 1.854 56.715 54.840 0.036 0.000 0.755 276 L CB -0.399 41.684 42.059 0.041 0.000 0.889 276 L HN 0.240 nan 8.230 nan 0.000 0.432 277 E N -0.691 119.543 120.200 0.056 0.000 2.072 277 E HA -0.212 4.138 4.350 0.001 0.000 0.191 277 E C 2.375 179.020 176.600 0.074 0.000 0.985 277 E CA 0.731 57.172 56.400 0.067 0.000 0.801 277 E CB -0.030 29.703 29.700 0.055 0.000 0.750 277 E HN 0.289 nan 8.360 nan 0.000 0.452 278 R N 0.658 121.195 120.500 0.061 0.000 2.083 278 R HA -0.141 4.200 4.340 0.001 0.000 0.237 278 R C 2.461 178.812 176.300 0.085 0.000 1.137 278 R CA 1.427 57.565 56.100 0.063 0.000 0.951 278 R CB -0.145 30.184 30.300 0.049 0.000 0.851 278 R HN 0.040 nan 8.270 nan 0.000 0.434 279 R N 0.294 120.843 120.500 0.082 0.000 2.075 279 R HA -0.124 4.216 4.340 0.001 0.000 0.232 279 R C 1.547 177.939 176.300 0.154 0.000 1.126 279 R CA 1.832 57.992 56.100 0.100 0.000 0.963 279 R CB -0.108 30.223 30.300 0.051 0.000 0.858 279 R HN 0.156 nan 8.270 nan 0.000 0.435 280 D N 0.433 120.919 120.400 0.143 0.000 2.104 280 D HA -0.203 4.438 4.640 0.001 0.000 0.194 280 D C 1.678 178.141 176.300 0.271 0.000 0.994 280 D CA 1.280 55.407 54.000 0.212 0.000 0.830 280 D CB -0.100 40.803 40.800 0.172 0.000 0.959 280 D HN 0.235 nan 8.370 nan 0.000 0.452 281 K N 0.432 120.944 120.400 0.187 0.000 2.057 281 K HA -0.118 4.203 4.320 0.001 0.000 0.207 281 K C 2.181 178.876 176.600 0.159 0.000 1.049 281 K CA 1.232 57.613 56.287 0.157 0.000 0.931 281 K CB -0.151 32.408 32.500 0.098 0.000 0.714 281 K HN -0.066 nan 8.250 nan 0.000 0.440 282 S N 0.149 115.949 115.700 0.167 0.000 2.365 282 S HA -0.210 4.260 4.470 0.001 0.000 0.225 282 S C 1.731 176.488 174.600 0.263 0.000 1.039 282 S CA 1.491 59.792 58.200 0.169 0.000 1.033 282 S CB -0.500 62.807 63.200 0.179 0.000 0.887 282 S HN 0.476 nan 8.310 nan 0.000 0.447 283 F N 2.040 122.147 119.950 0.263 0.000 2.075 283 F HA -0.080 4.446 4.527 -0.001 0.000 0.297 283 F C 2.379 178.378 175.800 0.332 0.000 1.113 283 F CA 1.816 60.052 58.000 0.395 0.000 1.218 283 F CB -0.298 38.867 39.000 0.276 0.000 0.984 283 F HN 0.120 nan 8.300 nan 0.000 0.472 284 R N -0.062 120.550 120.500 0.186 0.000 2.073 284 R HA -0.180 4.160 4.340 0.001 0.000 0.234 284 R C 2.442 178.694 176.300 -0.079 0.000 1.134 284 R CA 1.764 57.926 56.100 0.104 0.000 0.952 284 R CB -0.561 29.962 30.300 0.371 0.000 0.850 284 R HN 0.321 nan 8.270 nan 0.000 0.433 285 R N 1.108 121.584 120.500 -0.040 0.000 2.073 285 R HA -0.130 4.211 4.340 0.001 0.000 0.234 285 R C 2.190 178.380 176.300 -0.183 0.000 1.134 285 R CA 1.440 57.479 56.100 -0.102 0.000 0.952 285 R CB -0.039 30.227 30.300 -0.056 0.000 0.850 285 R HN -0.056 nan 8.270 nan 0.000 0.433 286 K N 0.478 120.739 120.400 -0.232 0.000 2.057 286 K HA -0.102 4.218 4.320 0.001 0.000 0.206 286 K C 2.168 178.545 176.600 -0.371 0.000 1.050 286 K CA 1.825 57.872 56.287 -0.400 0.000 0.935 286 K CB -0.200 31.826 32.500 -0.790 0.000 0.715 286 K HN 0.385 nan 8.250 nan 0.000 0.439 287 S N 0.781 116.275 115.700 -0.343 0.000 2.368 287 S HA -0.123 4.347 4.470 0.001 0.000 0.225 287 S C 2.238 176.705 174.600 -0.222 0.000 1.030 287 S CA 1.113 59.155 58.200 -0.263 0.000 0.999 287 S CB -0.619 62.311 63.200 -0.449 0.000 0.844 287 S HN 0.282 nan 8.310 nan 0.000 0.459 288 I N 2.016 122.421 120.570 -0.275 0.000 2.208 288 I HA -0.192 3.979 4.170 0.001 0.000 0.245 288 I C 2.921 178.913 176.117 -0.209 0.000 1.097 288 I CA 1.775 62.902 61.300 -0.287 0.000 1.363 288 I CB -0.482 37.304 38.000 -0.357 0.000 1.051 288 I HN 0.398 nan 8.210 nan 0.000 0.413 289 E N 0.651 120.738 120.200 -0.189 0.000 2.058 289 E HA -0.252 4.098 4.350 0.001 0.000 0.194 289 E C 1.697 178.229 176.600 -0.113 0.000 0.997 289 E CA 1.589 57.901 56.400 -0.147 0.000 0.801 289 E CB -0.043 29.563 29.700 -0.157 0.000 0.746 289 E HN 0.461 nan 8.360 nan 0.000 0.450 290 D N 0.066 120.395 120.400 -0.119 0.000 2.162 290 D HA -0.079 4.561 4.640 0.001 0.000 0.203 290 D C 1.226 177.516 176.300 -0.016 0.000 0.967 290 D CA 0.930 54.892 54.000 -0.063 0.000 0.840 290 D CB -0.009 40.758 40.800 -0.055 0.000 0.972 290 D HN 0.085 nan 8.370 nan 0.000 0.482 291 D N -0.979 119.407 120.400 -0.023 0.000 2.388 291 D HA 0.085 4.726 4.640 0.001 0.000 0.208 291 D C 1.650 177.985 176.300 0.059 0.000 1.035 291 D CA 0.108 54.128 54.000 0.034 0.000 0.875 291 D CB 0.885 41.712 40.800 0.045 0.000 0.984 291 D HN 0.100 nan 8.370 nan 0.000 0.508 292 L N 0.409 121.609 121.223 -0.038 0.000 2.515 292 L HA 0.106 4.447 4.340 0.001 0.000 0.202 292 L C 1.551 178.418 176.870 -0.004 0.000 1.056 292 L CA 0.651 55.441 54.840 -0.083 0.000 0.847 292 L CB 0.084 41.917 42.059 -0.376 0.000 1.131 292 L HN -0.273 nan 8.230 nan 0.000 0.484 293 D N -0.142 120.228 120.400 -0.050 0.000 2.182 293 D HA -0.145 4.496 4.640 0.001 0.000 0.201 293 D C 2.004 178.316 176.300 0.020 0.000 0.986 293 D CA 1.517 55.499 54.000 -0.030 0.000 0.847 293 D CB 0.169 40.935 40.800 -0.057 0.000 0.942 293 D HN 0.196 nan 8.370 nan 0.000 0.467 294 L N -0.656 120.589 121.223 0.038 0.000 2.362 294 L HA 0.094 4.434 4.340 0.001 0.000 0.204 294 L C 2.195 179.110 176.870 0.076 0.000 1.060 294 L CA 0.425 55.291 54.840 0.044 0.000 0.827 294 L CB -0.206 41.867 42.059 0.023 0.000 1.027 294 L HN -0.237 nan 8.230 nan 0.000 0.474 295 Q N -0.812 119.061 119.800 0.122 0.000 2.187 295 Q HA 0.024 4.364 4.340 0.001 0.000 0.199 295 Q C 2.011 178.114 176.000 0.172 0.000 0.957 295 Q CA 1.410 57.290 55.803 0.129 0.000 0.857 295 Q CB -0.148 28.683 28.738 0.155 0.000 0.929 295 Q HN 0.318 nan 8.270 nan 0.000 0.453 296 F N 0.429 120.426 119.950 0.078 0.000 2.163 296 F HA -0.064 4.463 4.527 0.000 0.000 0.297 296 F C -0.790 175.108 175.800 0.164 0.000 1.094 296 F CA 0.652 58.771 58.000 0.198 0.000 1.290 296 F CB -0.774 38.339 39.000 0.189 0.000 1.017 296 F HN 0.097 nan 8.300 nan 0.000 0.483 297 P HA -0.164 nan 4.420 nan 0.000 0.216 297 P C 1.216 178.547 177.300 0.052 0.000 1.150 297 P CA 1.623 64.798 63.100 0.125 0.000 0.837 297 P CB -0.097 31.650 31.700 0.079 0.000 0.786 298 R N -1.153 119.356 120.500 0.015 0.000 2.066 298 R HA -0.002 4.339 4.340 0.001 0.000 0.232 298 R C 2.384 178.595 176.300 -0.148 0.000 1.131 298 R CA 1.532 57.600 56.100 -0.052 0.000 0.955 298 R CB -0.690 29.579 30.300 -0.051 0.000 0.851 298 R HN 0.253 nan 8.270 nan 0.000 0.432 299 M N -0.971 118.461 119.600 -0.281 0.000 2.200 299 M HA -0.060 4.421 4.480 0.001 0.000 0.265 299 M C 1.054 176.924 176.300 -0.718 0.000 1.066 299 M CA 1.745 56.657 55.300 -0.646 0.000 1.127 299 M CB 0.178 32.104 32.600 -1.123 0.000 1.379 299 M HN 0.092 nan 8.290 nan 0.000 0.420 300 F N -0.656 119.255 119.950 -0.066 0.000 2.746 300 F HA 0.421 4.948 4.527 0.001 0.000 0.313 300 F C 1.058 176.866 175.800 0.014 0.000 1.095 300 F CA 0.043 58.040 58.000 -0.005 0.000 1.224 300 F CB 0.578 39.605 39.000 0.046 0.000 1.060 300 F HN 0.195 nan 8.300 nan 0.000 0.584 301 G N 1.227 110.107 108.800 0.134 0.000 2.692 301 G HA2 -0.232 3.728 3.960 0.001 0.000 0.686 301 G HA3 -0.232 3.728 3.960 0.001 0.000 0.686 301 G C 0.076 175.030 174.900 0.092 0.000 1.243 301 G CA -0.223 44.929 45.100 0.088 0.000 0.782 301 G HN 0.168 nan 8.290 nan 0.000 0.625 302 E N -0.244 119.988 120.200 0.053 0.000 2.118 302 E HA -0.133 4.218 4.350 0.001 0.000 0.195 302 E C 2.175 178.787 176.600 0.021 0.000 0.992 302 E CA 1.969 58.391 56.400 0.037 0.000 0.804 302 E CB 0.008 29.718 29.700 0.018 0.000 0.741 302 E HN 0.549 nan 8.360 nan 0.000 0.458 303 E N -0.074 120.137 120.200 0.017 0.000 2.031 303 E HA -0.151 4.199 4.350 0.001 0.000 0.193 303 E C 2.104 178.692 176.600 -0.021 0.000 0.994 303 E CA 1.496 57.894 56.400 -0.004 0.000 0.800 303 E CB -0.157 29.544 29.700 0.003 0.000 0.752 303 E HN 0.220 nan 8.360 nan 0.000 0.447 304 V N 0.830 120.745 119.914 0.001 0.000 2.407 304 V HA -0.209 3.912 4.120 0.001 0.000 0.248 304 V C 2.578 178.595 176.094 -0.127 0.000 1.055 304 V CA 1.791 64.057 62.300 -0.056 0.000 1.049 304 V CB -0.468 31.372 31.823 0.029 0.000 0.662 304 V HN 0.185 nan 8.190 nan 0.000 0.455 305 S N -0.355 115.346 115.700 0.002 0.000 2.368 305 S HA -0.188 4.283 4.470 0.001 0.000 0.225 305 S C 2.279 176.849 174.600 -0.050 0.000 1.030 305 S CA 1.682 59.906 58.200 0.041 0.000 0.999 305 S CB -0.283 63.017 63.200 0.166 0.000 0.844 305 S HN 0.575 nan 8.310 nan 0.000 0.459 306 S N 1.445 117.118 115.700 -0.046 0.000 2.370 306 S HA -0.189 4.281 4.470 0.001 0.000 0.226 306 S C 2.026 176.579 174.600 -0.079 0.000 1.033 306 S CA 1.644 59.809 58.200 -0.059 0.000 1.011 306 S CB -0.235 62.931 63.200 -0.056 0.000 0.852 306 S HN 0.680 nan 8.310 nan 0.000 0.457 307 R N 0.558 120.990 120.500 -0.113 0.000 2.093 307 R HA 0.080 4.421 4.340 0.001 0.000 0.224 307 R C 1.964 178.176 176.300 -0.146 0.000 1.101 307 R CA 1.163 57.192 56.100 -0.118 0.000 0.979 307 R CB -0.763 29.460 30.300 -0.128 0.000 0.877 307 R HN 0.216 nan 8.270 nan 0.000 0.441 308 V N 1.399 121.151 119.914 -0.271 0.000 2.307 308 V HA -0.186 3.934 4.120 0.001 0.000 0.245 308 V C 2.464 178.380 176.094 -0.297 0.000 1.045 308 V CA 1.600 63.667 62.300 -0.387 0.000 1.024 308 V CB -0.121 31.250 31.823 -0.753 0.000 0.651 308 V HN 0.208 nan 8.190 nan 0.000 0.449 309 V N -0.156 119.598 119.914 -0.267 0.000 2.407 309 V HA -0.302 3.819 4.120 0.001 0.000 0.248 309 V C 2.367 178.338 176.094 -0.205 0.000 1.055 309 V CA 2.454 64.583 62.300 -0.286 0.000 1.049 309 V CB -0.962 30.715 31.823 -0.244 0.000 0.662 309 V HN 0.723 nan 8.190 nan 0.000 0.455 310 H N 0.863 119.812 119.070 -0.203 0.000 2.321 310 H HA -0.127 4.430 4.556 0.001 0.000 0.300 310 H C 2.169 177.398 175.328 -0.164 0.000 1.087 310 H CA 2.017 57.967 56.048 -0.162 0.000 1.319 310 H CB -0.183 29.501 29.762 -0.129 0.000 1.379 310 H HN 0.356 nan 8.280 nan 0.000 0.501 311 A N 0.348 123.099 122.820 -0.115 0.000 1.930 311 A HA -0.080 4.241 4.320 0.001 0.000 0.217 311 A C 2.520 179.976 177.584 -0.213 0.000 1.175 311 A CA 1.518 53.462 52.037 -0.154 0.000 0.627 311 A CB -0.693 18.243 19.000 -0.107 0.000 0.815 311 A HN 0.521 nan 8.150 nan 0.000 0.443 312 I N -0.583 119.836 120.570 -0.250 0.000 2.202 312 I HA -0.252 3.918 4.170 0.001 0.000 0.242 312 I C 2.471 178.408 176.117 -0.300 0.000 1.091 312 I CA 1.478 62.604 61.300 -0.291 0.000 1.368 312 I CB -0.264 37.473 38.000 -0.438 0.000 1.058 312 I HN 0.261 nan 8.210 nan 0.000 0.410 313 K N 0.465 120.662 120.400 -0.338 0.000 2.044 313 K HA -0.279 4.041 4.320 0.001 0.000 0.210 313 K C 2.079 178.546 176.600 -0.222 0.000 1.049 313 K CA 1.844 57.962 56.287 -0.281 0.000 0.927 313 K CB -0.237 32.095 32.500 -0.280 0.000 0.713 313 K HN 0.313 nan 8.250 nan 0.000 0.443 314 E N 0.381 120.400 120.200 -0.302 0.000 2.085 314 E HA -0.209 4.142 4.350 0.001 0.000 0.194 314 E C 1.899 178.376 176.600 -0.206 0.000 0.994 314 E CA 1.174 57.416 56.400 -0.264 0.000 0.801 314 E CB -0.027 29.488 29.700 -0.308 0.000 0.743 314 E HN 0.354 nan 8.360 nan 0.000 0.453 315 A N -0.142 122.537 122.820 -0.234 0.000 1.930 315 A HA -0.099 4.222 4.320 0.001 0.000 0.217 315 A C 1.812 179.067 177.584 -0.549 0.000 1.175 315 A CA 0.894 52.701 52.037 -0.384 0.000 0.627 315 A CB -0.628 18.101 19.000 -0.451 0.000 0.815 315 A HN 0.362 nan 8.150 nan 0.000 0.443 316 F N -0.550 119.058 119.950 -0.569 0.000 2.710 316 F HA 0.255 4.782 4.527 0.000 0.000 0.298 316 F C 1.822 177.528 175.800 -0.157 0.000 1.137 316 F CA 0.706 58.481 58.000 -0.375 0.000 1.444 316 F CB 0.192 39.019 39.000 -0.288 0.000 1.111 316 F HN 0.386 nan 8.300 nan 0.000 0.580 317 G N 1.371 110.159 108.800 -0.019 0.000 2.198 317 G HA2 -0.201 3.759 3.960 0.001 0.000 0.257 317 G HA3 -0.201 3.759 3.960 0.001 0.000 0.257 317 G C -0.103 174.794 174.900 -0.006 0.000 1.042 317 G CA 0.208 45.296 45.100 -0.020 0.000 0.791 317 G HN 0.456 nan 8.290 nan 0.000 0.502 318 V N 0.000 119.898 119.914 -0.027 0.000 2.409 318 V HA 0.000 4.120 4.120 0.001 0.000 0.244 318 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 318 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556