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 3aga_1_B DATA FIRST_RESID 51 DATA SEQUENCE KFMEFPYVSP TRKQLMVDLM STVENRLQSQ LLPCNLPPDV RNFNNPNGSA DATA SEQUENCE EASLHIRSGD KSSPIDFVIG SWIHCKIPTG VSLNITSISG FLNSSTKAPN DATA SEQUENCE FVVELIQSSX XSLVLILDLP HRKDLVLNPD YLKEYYQDTA LDSHRQSLLK DATA SEQUENCE LPEVNPYVSP SLFVRSAFSP TASMLKIDAX EEDKLEEILR DHVSPAAKEV DATA SEQUENCE LEVWLERCVK EEEEKIVVGE 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 0.000 176.644 176.600 0.074 0.000 0.988 51 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 51 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 52 F N 0.058 119.878 119.950 -0.217 0.000 2.773 52 F HA 0.209 4.734 4.527 -0.002 0.000 0.304 52 F C 1.345 176.935 175.800 -0.350 0.000 1.129 52 F CA -0.487 57.417 58.000 -0.160 0.000 1.378 52 F CB 0.256 39.096 39.000 -0.266 0.000 1.095 52 F HN 0.424 nan 8.300 nan 0.000 0.565 53 M N 1.339 120.601 119.600 -0.562 0.000 2.763 53 M HA -0.082 4.396 4.480 -0.002 0.000 0.244 53 M C 0.792 176.743 176.300 -0.582 0.000 1.065 53 M CA 0.948 55.803 55.300 -0.742 0.000 1.070 53 M CB -1.177 31.314 32.600 -0.182 0.000 1.494 53 M HN 0.422 nan 8.290 nan 0.000 0.546 54 E N -0.072 119.820 120.200 -0.513 0.000 2.170 54 E HA -0.010 4.339 4.350 -0.002 0.000 0.191 54 E C 0.003 176.395 176.600 -0.348 0.000 0.981 54 E CA 0.038 56.259 56.400 -0.297 0.000 0.830 54 E CB -0.095 29.509 29.700 -0.161 0.000 0.775 54 E HN 0.303 nan 8.360 nan 0.000 0.470 55 F N 0.146 119.845 119.950 -0.418 0.000 2.594 55 F HA -0.191 4.335 4.527 -0.002 0.000 0.208 55 F C -1.860 173.545 175.800 -0.659 0.000 1.032 55 F CA -0.000 57.575 58.000 -0.708 0.000 0.877 55 F CB -1.314 37.447 39.000 -0.399 0.000 0.814 55 F HN 0.122 nan 8.300 nan 0.000 0.844 56 P HA -0.213 nan 4.420 nan 0.000 0.210 56 P C 1.499 178.327 177.300 -0.787 0.000 1.185 56 P CA 2.065 64.668 63.100 -0.829 0.000 0.924 56 P CB -0.059 30.917 31.700 -1.208 0.000 0.786 57 Y N -1.049 118.937 120.300 -0.522 0.000 2.571 57 Y HA -0.000 4.549 4.550 -0.002 0.000 0.294 57 Y C 1.513 177.284 175.900 -0.216 0.000 1.141 57 Y CA -0.250 57.612 58.100 -0.397 0.000 1.308 57 Y CB -1.451 36.628 38.460 -0.635 0.000 1.002 57 Y HN -0.151 nan 8.280 nan 0.000 0.551 58 V N -1.120 118.735 119.914 -0.099 0.000 3.385 58 V HA 0.340 4.459 4.120 -0.002 0.000 0.301 58 V C 0.636 176.684 176.094 -0.076 0.000 1.082 58 V CA -1.216 61.049 62.300 -0.059 0.000 1.085 58 V CB 0.910 32.685 31.823 -0.081 0.000 1.152 58 V HN 0.197 nan 8.190 nan 0.000 0.465 59 S N 1.139 116.802 115.700 -0.060 0.000 2.632 59 S HA 0.411 4.880 4.470 -0.002 0.000 0.267 59 S C -1.186 173.371 174.600 -0.072 0.000 1.276 59 S CA -0.577 57.588 58.200 -0.058 0.000 0.998 59 S CB 0.918 64.092 63.200 -0.043 0.000 0.953 59 S HN 0.809 nan 8.310 nan 0.000 0.547 60 P HA -0.126 nan 4.420 nan 0.000 0.215 60 P C 1.325 178.586 177.300 -0.065 0.000 1.153 60 P CA 1.591 64.653 63.100 -0.062 0.000 0.853 60 P CB -0.569 31.101 31.700 -0.051 0.000 0.788 61 T N 0.108 114.626 114.554 -0.059 0.000 2.708 61 T HA -0.158 4.191 4.350 -0.002 0.000 0.266 61 T C 2.095 176.747 174.700 -0.080 0.000 1.037 61 T CA 1.540 63.604 62.100 -0.060 0.000 1.146 61 T CB -0.536 68.303 68.868 -0.049 0.000 0.865 61 T HN 0.174 nan 8.240 nan 0.000 0.435 62 R N 1.090 121.536 120.500 -0.089 0.000 2.070 62 R HA -0.081 4.258 4.340 -0.002 0.000 0.233 62 R C 2.531 178.709 176.300 -0.202 0.000 1.137 62 R CA 1.397 57.425 56.100 -0.120 0.000 0.945 62 R CB -0.197 30.044 30.300 -0.099 0.000 0.845 62 R HN 0.087 nan 8.270 nan 0.000 0.430 63 K N 0.539 120.822 120.400 -0.195 0.000 2.160 63 K HA -0.257 4.062 4.320 -0.002 0.000 0.206 63 K C 1.945 178.413 176.600 -0.220 0.000 1.047 63 K CA 2.000 58.139 56.287 -0.247 0.000 0.930 63 K CB -0.042 32.401 32.500 -0.096 0.000 0.720 63 K HN 0.213 nan 8.250 nan 0.000 0.450 64 Q N 0.575 120.295 119.800 -0.134 0.000 2.123 64 Q HA -0.079 4.260 4.340 -0.002 0.000 0.199 64 Q C 1.999 177.941 176.000 -0.097 0.000 0.966 64 Q CA 0.958 56.710 55.803 -0.085 0.000 0.845 64 Q CB -0.277 28.427 28.738 -0.056 0.000 0.907 64 Q HN 0.273 nan 8.270 nan 0.000 0.439 65 L N -0.465 120.685 121.223 -0.121 0.000 2.017 65 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 65 L C 1.838 178.636 176.870 -0.120 0.000 1.073 65 L CA 1.766 56.549 54.840 -0.094 0.000 0.745 65 L CB -0.620 41.389 42.059 -0.083 0.000 0.894 65 L HN 0.286 nan 8.230 nan 0.000 0.432 66 M N -1.157 118.277 119.600 -0.275 0.000 2.144 66 M HA -0.176 4.303 4.480 -0.002 0.000 0.260 66 M C 2.246 178.465 176.300 -0.136 0.000 1.067 66 M CA 1.557 56.632 55.300 -0.375 0.000 1.095 66 M CB -1.485 30.395 32.600 -1.198 0.000 1.365 66 M HN 0.175 nan 8.290 nan 0.000 0.406 67 V N 0.400 120.265 119.914 -0.081 0.000 2.283 67 V HA -0.238 3.881 4.120 -0.002 0.000 0.243 67 V C 1.963 178.105 176.094 0.081 0.000 1.039 67 V CA 1.857 64.218 62.300 0.102 0.000 1.016 67 V CB -0.866 31.018 31.823 0.103 0.000 0.650 67 V HN 0.277 nan 8.190 nan 0.000 0.449 68 D N 0.205 120.626 120.400 0.035 0.000 2.106 68 D HA -0.171 4.468 4.640 -0.002 0.000 0.191 68 D C 2.016 178.350 176.300 0.057 0.000 0.997 68 D CA 1.163 55.186 54.000 0.038 0.000 0.834 68 D CB -0.461 40.350 40.800 0.017 0.000 0.956 68 D HN 0.156 nan 8.370 nan 0.000 0.448 69 L N 0.273 121.531 121.223 0.058 0.000 1.955 69 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 69 L C 2.358 179.300 176.870 0.120 0.000 1.072 69 L CA 1.511 56.401 54.840 0.084 0.000 0.755 69 L CB -1.200 40.920 42.059 0.102 0.000 0.888 69 L HN 0.106 nan 8.230 nan 0.000 0.432 70 M N -0.770 118.938 119.600 0.180 0.000 2.082 70 M HA -0.207 4.272 4.480 -0.002 0.000 0.258 70 M C 2.385 178.805 176.300 0.201 0.000 1.069 70 M CA 1.937 57.392 55.300 0.258 0.000 1.102 70 M CB -0.728 32.115 32.600 0.404 0.000 1.336 70 M HN 0.227 nan 8.290 nan 0.000 0.404 71 S N -0.210 115.586 115.700 0.161 0.000 2.359 71 S HA -0.187 4.281 4.470 -0.002 0.000 0.222 71 S C 1.860 176.516 174.600 0.092 0.000 1.038 71 S CA 2.078 60.351 58.200 0.123 0.000 1.051 71 S CB -1.073 62.182 63.200 0.093 0.000 0.944 71 S HN 0.655 nan 8.310 nan 0.000 0.433 72 T N 2.472 117.068 114.554 0.071 0.000 2.653 72 T HA -0.150 4.198 4.350 -0.002 0.000 0.268 72 T C 1.907 176.634 174.700 0.045 0.000 1.035 72 T CA 1.572 63.699 62.100 0.045 0.000 1.154 72 T CB -0.748 68.136 68.868 0.028 0.000 0.862 72 T HN 0.182 nan 8.240 nan 0.000 0.441 73 V N 1.408 121.358 119.914 0.060 0.000 2.219 73 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 73 V C 2.493 178.636 176.094 0.082 0.000 1.053 73 V CA 2.034 64.375 62.300 0.068 0.000 1.009 73 V CB -0.662 31.220 31.823 0.098 0.000 0.636 73 V HN 0.556 nan 8.190 nan 0.000 0.445 74 E N -0.117 120.150 120.200 0.112 0.000 2.153 74 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 74 E C 2.011 178.656 176.600 0.076 0.000 0.988 74 E CA 1.488 57.955 56.400 0.110 0.000 0.811 74 E CB -0.222 29.572 29.700 0.156 0.000 0.746 74 E HN 0.717 nan 8.360 nan 0.000 0.466 75 N N 0.391 119.129 118.700 0.064 0.000 2.124 75 N HA -0.119 4.620 4.740 -0.002 0.000 0.189 75 N C 1.844 177.370 175.510 0.026 0.000 1.050 75 N CA 0.437 53.513 53.050 0.044 0.000 0.848 75 N CB -0.076 38.435 38.487 0.040 0.000 1.027 75 N HN -0.117 nan 8.380 nan 0.000 0.435 76 R N 1.213 121.723 120.500 0.017 0.000 2.371 76 R HA -0.020 4.319 4.340 -0.002 0.000 0.226 76 R C 0.771 177.064 176.300 -0.013 0.000 1.132 76 R CA 1.047 57.145 56.100 -0.003 0.000 1.027 76 R CB -0.178 30.115 30.300 -0.013 0.000 0.848 76 R HN 0.338 nan 8.270 nan 0.000 0.479 77 L N -0.827 120.399 121.223 0.004 0.000 3.135 77 L HA 0.177 4.515 4.340 -0.002 0.000 0.279 77 L C 1.244 178.121 176.870 0.011 0.000 1.200 77 L CA -0.389 54.450 54.840 -0.003 0.000 1.016 77 L CB 0.180 42.243 42.059 0.006 0.000 1.391 77 L HN 0.019 nan 8.230 nan 0.000 0.588 78 Q N 0.984 120.796 119.800 0.020 0.000 2.118 78 Q HA -0.243 4.096 4.340 -0.002 0.000 0.211 78 Q C 2.335 178.344 176.000 0.014 0.000 0.998 78 Q CA 2.317 58.135 55.803 0.025 0.000 0.872 78 Q CB -0.500 28.253 28.738 0.026 0.000 0.925 78 Q HN 0.647 nan 8.270 nan 0.000 0.414 79 S N 0.272 115.975 115.700 0.004 0.000 2.488 79 S HA -0.192 4.277 4.470 -0.002 0.000 0.246 79 S C 1.373 175.970 174.600 -0.005 0.000 0.992 79 S CA 1.478 59.676 58.200 -0.002 0.000 0.963 79 S CB -0.218 62.976 63.200 -0.010 0.000 0.754 79 S HN 0.562 nan 8.310 nan 0.000 0.519 80 Q N -0.911 118.886 119.800 -0.005 0.000 2.113 80 Q HA 0.463 4.802 4.340 -0.002 0.000 0.225 80 Q C -0.816 175.189 176.000 0.007 0.000 0.786 80 Q CA -0.441 55.358 55.803 -0.007 0.000 0.989 80 Q CB 0.256 28.979 28.738 -0.026 0.000 1.174 80 Q HN 0.324 nan 8.270 nan 0.000 0.470 81 L N 1.530 122.764 121.223 0.017 0.000 2.322 81 L HA 0.386 4.725 4.340 -0.002 0.000 0.279 81 L C -0.591 176.295 176.870 0.026 0.000 1.036 81 L CA -0.697 54.160 54.840 0.028 0.000 0.807 81 L CB 1.319 43.402 42.059 0.039 0.000 1.226 81 L HN 0.035 nan 8.230 nan 0.000 0.433 82 L N 4.581 125.818 121.223 0.024 0.000 2.431 82 L HA 0.583 4.922 4.340 -0.002 0.000 0.260 82 L C -2.006 174.877 176.870 0.021 0.000 1.098 82 L CA -1.886 52.966 54.840 0.020 0.000 0.800 82 L CB 0.111 42.178 42.059 0.015 0.000 1.210 82 L HN 0.445 nan 8.230 nan 0.000 0.465 83 P HA 0.033 nan 4.420 nan 0.000 0.272 83 P C -0.818 176.496 177.300 0.024 0.000 1.223 83 P CA -0.521 62.600 63.100 0.036 0.000 0.784 83 P CB 0.391 32.111 31.700 0.033 0.000 0.923 84 C N 3.601 122.932 119.300 0.052 0.000 2.624 84 C HA 0.128 4.586 4.460 -0.002 0.000 0.397 84 C C 0.811 175.817 174.990 0.027 0.000 1.331 84 C CA -0.043 58.993 59.018 0.031 0.000 1.716 84 C CB -2.105 25.730 27.740 0.159 0.000 2.452 84 C HN 0.408 nan 8.230 nan 0.000 0.586 85 N N 5.380 124.078 118.700 -0.003 0.000 2.458 85 N HA 0.240 4.979 4.740 -0.002 0.000 0.274 85 N C -0.595 174.909 175.510 -0.010 0.000 1.242 85 N CA 0.074 53.122 53.050 -0.003 0.000 0.904 85 N CB 0.277 38.757 38.487 -0.011 0.000 1.206 85 N HN 0.667 nan 8.380 nan 0.000 0.510 86 L N 1.142 122.362 121.223 -0.004 0.000 2.357 86 L HA 0.461 4.799 4.340 -0.002 0.000 0.273 86 L C -2.060 174.812 176.870 0.003 0.000 1.080 86 L CA -1.742 53.093 54.840 -0.009 0.000 0.803 86 L CB 0.913 42.967 42.059 -0.009 0.000 1.174 86 L HN -0.233 nan 8.230 nan 0.000 0.443 87 P HA 0.050 nan 4.420 nan 0.000 0.269 87 P C -1.935 175.372 177.300 0.011 0.000 1.209 87 P CA -1.051 62.052 63.100 0.004 0.000 0.776 87 P CB 0.183 31.882 31.700 -0.001 0.000 0.876 88 P HA -0.227 nan 4.420 nan 0.000 0.221 88 P C 0.877 178.192 177.300 0.025 0.000 1.145 88 P CA 1.377 64.487 63.100 0.016 0.000 0.795 88 P CB 0.054 31.762 31.700 0.014 0.000 0.775 89 D N -0.318 120.095 120.400 0.021 0.000 2.310 89 D HA -0.084 4.555 4.640 -0.002 0.000 0.212 89 D C 1.516 177.845 176.300 0.048 0.000 0.965 89 D CA 0.725 54.741 54.000 0.026 0.000 0.879 89 D CB -0.092 40.709 40.800 0.002 0.000 0.921 89 D HN 0.004 nan 8.370 nan 0.000 0.510 90 V N -0.680 119.264 119.914 0.050 0.000 3.455 90 V HA 0.166 4.285 4.120 -0.002 0.000 0.250 90 V C 2.068 178.258 176.094 0.159 0.000 1.230 90 V CA 0.171 62.523 62.300 0.087 0.000 1.105 90 V CB -0.098 31.721 31.823 -0.005 0.000 0.850 90 V HN -0.015 nan 8.190 nan 0.000 0.461 91 R N 1.229 121.763 120.500 0.056 0.000 2.237 91 R HA 0.063 4.401 4.340 -0.002 0.000 0.219 91 R C 0.152 176.396 176.300 -0.093 0.000 1.080 91 R CA 0.792 56.888 56.100 -0.007 0.000 0.995 91 R CB -0.039 30.260 30.300 -0.002 0.000 0.875 91 R HN 0.421 nan 8.270 nan 0.000 0.462 92 N N -0.388 118.277 118.700 -0.058 0.000 2.493 92 N HA 0.203 4.942 4.740 -0.002 0.000 0.279 92 N C -1.618 173.851 175.510 -0.068 0.000 1.082 92 N CA -0.476 52.450 53.050 -0.206 0.000 0.963 92 N CB 2.012 40.432 38.487 -0.111 0.000 1.627 92 N HN -0.068 nan 8.380 nan 0.000 0.499 93 F N -0.103 119.757 119.950 -0.149 0.000 2.668 93 F HA 0.673 5.199 4.527 -0.002 0.000 0.309 93 F C -0.874 174.908 175.800 -0.029 0.000 1.117 93 F CA -1.034 56.891 58.000 -0.125 0.000 0.951 93 F CB 1.114 39.965 39.000 -0.249 0.000 1.323 93 F HN 0.454 nan 8.300 nan 0.000 0.451 94 N N -0.497 118.382 118.700 0.298 0.000 3.039 94 N HA 0.307 5.045 4.740 -0.002 0.000 0.257 94 N C -2.378 173.347 175.510 0.359 0.000 1.497 94 N CA -1.147 52.114 53.050 0.352 0.000 0.861 94 N CB 1.472 40.082 38.487 0.205 0.000 1.479 94 N HN 0.868 nan 8.380 nan 0.000 0.547 95 N N -0.504 118.355 118.700 0.266 0.000 2.499 95 N HA 0.247 4.985 4.740 -0.002 0.000 0.281 95 N C -1.753 173.816 175.510 0.100 0.000 1.098 95 N CA -1.874 51.268 53.050 0.153 0.000 0.979 95 N CB 1.180 39.680 38.487 0.021 0.000 1.121 95 N HN 0.372 nan 8.380 nan 0.000 0.466 96 P HA -0.223 nan 4.420 nan 0.000 0.216 96 P C 0.386 177.713 177.300 0.044 0.000 1.157 96 P CA 1.685 64.818 63.100 0.056 0.000 0.880 96 P CB -0.052 31.672 31.700 0.041 0.000 0.791 97 N N -2.002 116.716 118.700 0.031 0.000 2.550 97 N HA -0.004 4.735 4.740 -0.002 0.000 0.186 97 N C 1.044 176.569 175.510 0.025 0.000 1.110 97 N CA 0.692 53.755 53.050 0.021 0.000 0.912 97 N CB -0.559 37.932 38.487 0.006 0.000 0.968 97 N HN 0.113 nan 8.380 nan 0.000 0.448 98 G N 0.873 109.696 108.800 0.038 0.000 2.147 98 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.244 98 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.244 98 G C 0.796 175.708 174.900 0.019 0.000 1.005 98 G CA 0.510 45.639 45.100 0.049 0.000 0.713 98 G HN 0.602 nan 8.290 nan 0.000 0.515 99 S N -1.596 114.089 115.700 -0.025 0.000 2.528 99 S HA 0.676 5.145 4.470 -0.002 0.000 0.219 99 S C 0.949 175.456 174.600 -0.155 0.000 0.985 99 S CA 1.191 59.343 58.200 -0.081 0.000 0.914 99 S CB 0.643 63.788 63.200 -0.091 0.000 0.776 99 S HN 2.047 nan 8.310 nan 0.000 0.526 100 A N 0.539 123.286 122.820 -0.122 0.000 2.517 100 A HA 0.729 5.048 4.320 -0.002 0.000 0.297 100 A C -0.947 176.688 177.584 0.085 0.000 1.050 100 A CA -0.608 51.329 52.037 -0.166 0.000 0.694 100 A CB 1.497 20.201 19.000 -0.494 0.000 1.277 100 A HN 0.301 nan 8.150 nan 0.000 0.400 101 E N 1.124 121.454 120.200 0.217 0.000 2.317 101 E HA 0.808 5.157 4.350 -0.002 0.000 0.270 101 E C -0.778 176.011 176.600 0.316 0.000 0.885 101 E CA -0.568 56.023 56.400 0.318 0.000 0.760 101 E CB 2.220 32.171 29.700 0.418 0.000 1.227 101 E HN 1.409 nan 8.360 nan 0.000 0.434 102 A N 1.521 124.191 122.820 -0.250 0.000 2.602 102 A HA 0.728 5.047 4.320 -0.002 0.000 0.290 102 A C -1.450 175.252 177.584 -1.470 0.000 1.114 102 A CA -0.403 51.120 52.037 -0.858 0.000 0.683 102 A CB 1.771 20.348 19.000 -0.706 0.000 1.281 102 A HN 0.625 nan 8.150 nan 0.000 0.416 103 S N -0.303 114.466 115.700 -1.551 0.000 2.548 103 S HA 0.772 5.241 4.470 -0.002 0.000 0.276 103 S C -1.434 172.814 174.600 -0.587 0.000 1.129 103 S CA -0.551 57.016 58.200 -1.055 0.000 0.931 103 S CB 1.354 63.927 63.200 -1.044 0.000 1.068 103 S HN 1.217 nan 8.310 nan 0.000 0.480 104 L N 2.149 123.170 121.223 -0.336 0.000 2.354 104 L HA 0.749 5.087 4.340 -0.002 0.000 0.269 104 L C -1.297 175.422 176.870 -0.253 0.000 1.005 104 L CA -0.243 54.474 54.840 -0.205 0.000 0.819 104 L CB 2.106 44.176 42.059 0.019 0.000 1.311 104 L HN 1.043 nan 8.230 nan 0.000 0.423 105 H N 3.780 122.548 119.070 -0.502 0.000 3.018 105 H HA 0.656 5.210 4.556 -0.002 0.000 0.334 105 H C -1.603 173.600 175.328 -0.208 0.000 0.983 105 H CA -0.527 55.252 56.048 -0.450 0.000 1.363 105 H CB 0.932 30.180 29.762 -0.857 0.000 1.668 105 H HN 0.455 nan 8.280 nan 0.000 0.513 106 I N 5.567 125.932 120.570 -0.342 0.000 2.468 106 I HA 0.385 4.553 4.170 -0.002 0.000 0.285 106 I C -0.530 175.434 176.117 -0.254 0.000 1.039 106 I CA -0.781 60.374 61.300 -0.241 0.000 1.074 106 I CB 1.423 39.338 38.000 -0.142 0.000 1.228 106 I HN 0.323 nan 8.210 nan 0.000 0.436 107 R N 3.774 124.154 120.500 -0.199 0.000 2.310 107 R HA 0.428 4.767 4.340 -0.002 0.000 0.324 107 R C -0.342 175.979 176.300 0.035 0.000 0.955 107 R CA -0.461 55.579 56.100 -0.099 0.000 0.830 107 R CB 2.110 32.351 30.300 -0.098 0.000 1.154 107 R HN 0.593 nan 8.270 nan 0.000 0.458 108 S N 1.121 116.843 115.700 0.036 0.000 2.617 108 S HA 0.494 4.963 4.470 -0.002 0.000 0.269 108 S C 0.376 175.021 174.600 0.076 0.000 1.292 108 S CA -0.399 57.859 58.200 0.097 0.000 1.010 108 S CB 1.089 64.317 63.200 0.047 0.000 0.944 108 S HN 0.694 nan 8.310 nan 0.000 0.536 109 G N 1.716 110.569 108.800 0.088 0.000 2.448 109 G HA2 0.431 4.390 3.960 -0.002 0.000 0.285 109 G HA3 0.431 4.390 3.960 -0.002 0.000 0.285 109 G C -0.562 174.357 174.900 0.032 0.000 1.176 109 G CA -0.667 44.463 45.100 0.050 0.000 0.852 109 G HN 0.867 nan 8.290 nan 0.000 0.530 110 D N -0.826 119.585 120.400 0.017 0.000 2.371 110 D HA 0.320 4.959 4.640 -0.002 0.000 0.242 110 D C 0.597 176.901 176.300 0.007 0.000 1.218 110 D CA -0.506 53.500 54.000 0.010 0.000 0.945 110 D CB 0.715 41.518 40.800 0.005 0.000 1.137 110 D HN 0.545 nan 8.370 nan 0.000 0.464 111 K N -0.913 119.490 120.400 0.005 0.000 2.107 111 K HA 0.352 4.671 4.320 -0.002 0.000 0.251 111 K C 0.427 177.026 176.600 -0.003 0.000 1.012 111 K CA -0.424 55.865 56.287 0.003 0.000 0.920 111 K CB 1.244 33.746 32.500 0.003 0.000 1.033 111 K HN 0.560 nan 8.250 nan 0.000 0.478 112 S N -0.653 115.044 115.700 -0.005 0.000 1.961 112 S HA -0.221 4.247 4.470 -0.002 0.000 0.239 112 S C 0.281 174.871 174.600 -0.017 0.000 1.051 112 S CA 1.368 59.562 58.200 -0.010 0.000 1.476 112 S CB -1.493 61.701 63.200 -0.009 0.000 1.861 112 S HN 0.945 nan 8.310 nan 0.000 0.559 113 S N 2.432 118.121 115.700 -0.017 0.000 2.580 113 S HA 0.501 4.970 4.470 -0.002 0.000 0.274 113 S C -0.863 173.717 174.600 -0.033 0.000 1.329 113 S CA -0.468 57.715 58.200 -0.028 0.000 1.036 113 S CB 1.369 64.556 63.200 -0.021 0.000 0.919 113 S HN 0.440 nan 8.310 nan 0.000 0.515 114 P HA 0.100 nan 4.420 nan 0.000 0.233 114 P C 0.132 177.400 177.300 -0.053 0.000 1.167 114 P CA 0.481 63.544 63.100 -0.063 0.000 0.770 114 P CB -0.035 31.600 31.700 -0.108 0.000 0.837 115 I N 0.888 121.432 120.570 -0.044 0.000 2.474 115 I HA 0.071 4.240 4.170 -0.002 0.000 0.287 115 I C 1.686 177.811 176.117 0.014 0.000 1.048 115 I CA -0.008 61.287 61.300 -0.009 0.000 1.383 115 I CB 0.759 38.763 38.000 0.007 0.000 1.412 115 I HN -0.162 nan 8.210 nan 0.000 0.531 116 D N 5.545 125.945 120.400 -0.000 0.000 2.202 116 D HA 0.034 4.672 4.640 -0.002 0.000 0.214 116 D C -0.229 176.162 176.300 0.151 0.000 0.967 116 D CA 1.213 55.229 54.000 0.027 0.000 0.871 116 D CB 0.692 41.449 40.800 -0.073 0.000 1.020 116 D HN 0.373 nan 8.370 nan 0.000 0.474 117 F N -1.202 118.771 119.950 0.039 0.000 2.890 117 F HA 0.343 4.868 4.527 -0.002 0.000 0.326 117 F C -1.670 174.186 175.800 0.094 0.000 1.143 117 F CA -1.569 56.440 58.000 0.015 0.000 0.906 117 F CB 0.605 39.558 39.000 -0.078 0.000 1.303 117 F HN -0.195 nan 8.300 nan 0.000 0.447 118 V N 0.864 120.982 119.914 0.340 0.000 2.864 118 V HA 0.900 5.019 4.120 -0.002 0.000 0.314 118 V C -1.191 175.106 176.094 0.338 0.000 1.073 118 V CA -0.919 61.530 62.300 0.248 0.000 0.956 118 V CB 1.816 33.731 31.823 0.154 0.000 1.023 118 V HN 1.264 nan 8.190 nan 0.000 0.435 119 I N 1.861 122.615 120.570 0.306 0.000 2.644 119 I HA 0.848 5.017 4.170 -0.002 0.000 0.291 119 I C -0.136 176.120 176.117 0.232 0.000 1.180 119 I CA -0.239 61.221 61.300 0.267 0.000 1.040 119 I CB 1.863 40.135 38.000 0.452 0.000 1.255 119 I HN 1.087 nan 8.210 nan 0.000 0.422 120 G N 4.036 112.902 108.800 0.111 0.000 2.519 120 G HA2 0.783 4.741 3.960 -0.002 0.000 0.307 120 G HA3 0.783 4.741 3.960 -0.002 0.000 0.307 120 G C -1.435 173.517 174.900 0.087 0.000 1.266 120 G CA -0.285 44.955 45.100 0.233 0.000 0.970 120 G HN 0.873 nan 8.290 nan 0.000 0.481 121 S N -0.135 115.921 115.700 0.593 0.000 2.611 121 S HA 0.746 5.215 4.470 -0.002 0.000 0.270 121 S C -1.710 173.332 174.600 0.736 0.000 1.131 121 S CA -1.052 57.456 58.200 0.512 0.000 0.826 121 S CB 1.067 64.424 63.200 0.261 0.000 1.095 121 S HN 1.610 nan 8.310 nan 0.000 0.461 122 W N 0.494 122.100 121.300 0.511 0.000 3.042 122 W HA 0.729 5.388 4.660 -0.003 0.000 0.337 122 W C -2.603 174.103 176.519 0.310 0.000 1.086 122 W CA -1.146 56.446 57.345 0.412 0.000 1.236 122 W CB 0.540 30.272 29.460 0.454 0.000 1.381 122 W HN 0.492 nan 8.180 nan 0.000 0.472 123 I N 3.749 124.705 120.570 0.644 0.000 2.382 123 I HA 0.158 4.327 4.170 -0.002 0.000 0.285 123 I C -0.345 176.083 176.117 0.518 0.000 1.007 123 I CA -0.530 61.094 61.300 0.540 0.000 1.142 123 I CB 1.088 39.382 38.000 0.489 0.000 1.289 123 I HN 0.462 nan 8.210 nan 0.000 0.453 124 H N 5.940 125.259 119.070 0.414 0.000 2.476 124 H HA 0.691 5.246 4.556 -0.002 0.000 0.328 124 H C -1.141 174.172 175.328 -0.026 0.000 1.073 124 H CA -0.429 55.681 56.048 0.103 0.000 1.229 124 H CB 1.214 30.868 29.762 -0.180 0.000 1.432 124 H HN 0.723 nan 8.280 nan 0.000 0.477 125 C N 5.329 124.290 119.300 -0.565 0.000 3.080 125 C HA 0.578 5.037 4.460 -0.002 0.000 0.307 125 C C -1.462 173.215 174.990 -0.521 0.000 1.311 125 C CA -0.873 57.855 59.018 -0.482 0.000 1.533 125 C CB 1.202 28.790 27.740 -0.254 0.000 1.970 125 C HN 0.847 nan 8.230 nan 0.000 0.467 126 K N 4.433 124.625 120.400 -0.347 0.000 2.464 126 K HA 0.411 4.730 4.320 -0.002 0.000 0.252 126 K C -0.614 175.899 176.600 -0.144 0.000 1.000 126 K CA -0.038 56.113 56.287 -0.228 0.000 0.951 126 K CB 1.051 33.448 32.500 -0.172 0.000 1.183 126 K HN 0.666 nan 8.250 nan 0.000 0.445 127 I N 4.048 124.551 120.570 -0.112 0.000 2.683 127 I HA -0.029 4.140 4.170 -0.002 0.000 0.286 127 I C -1.198 174.886 176.117 -0.056 0.000 1.175 127 I CA -1.508 59.747 61.300 -0.074 0.000 1.429 127 I CB 0.365 38.334 38.000 -0.052 0.000 1.371 127 I HN 0.203 nan 8.210 nan 0.000 0.569 128 P HA -0.109 nan 4.420 nan 0.000 0.234 128 P C 0.770 178.055 177.300 -0.025 0.000 1.162 128 P CA 1.073 64.152 63.100 -0.035 0.000 0.759 128 P CB 0.032 31.713 31.700 -0.030 0.000 0.813 129 T N -2.221 112.318 114.554 -0.025 0.000 3.163 129 T HA 0.302 4.651 4.350 -0.002 0.000 0.252 129 T C 1.536 176.226 174.700 -0.016 0.000 1.056 129 T CA 0.533 62.623 62.100 -0.017 0.000 0.947 129 T CB -0.219 68.641 68.868 -0.014 0.000 1.016 129 T HN 0.225 nan 8.240 nan 0.000 0.554 130 G N 1.200 109.988 108.800 -0.020 0.000 2.205 130 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.261 130 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.261 130 G C 0.235 175.125 174.900 -0.017 0.000 0.980 130 G CA 0.133 45.224 45.100 -0.016 0.000 0.632 130 G HN 0.550 nan 8.290 nan 0.000 0.533 131 V N 1.357 121.258 119.914 -0.022 0.000 2.743 131 V HA 0.701 4.820 4.120 -0.002 0.000 0.301 131 V C 0.787 176.857 176.094 -0.041 0.000 1.057 131 V CA 0.059 62.347 62.300 -0.021 0.000 1.006 131 V CB 1.744 33.558 31.823 -0.015 0.000 1.024 131 V HN 1.048 nan 8.190 nan 0.000 0.473 132 S N 3.633 119.314 115.700 -0.031 0.000 2.449 132 S HA 0.699 5.167 4.470 -0.002 0.000 0.310 132 S C -0.967 173.608 174.600 -0.042 0.000 1.096 132 S CA -0.637 57.525 58.200 -0.063 0.000 1.095 132 S CB 1.382 64.580 63.200 -0.002 0.000 1.007 132 S HN 0.660 nan 8.310 nan 0.000 0.474 133 L N 3.066 124.238 121.223 -0.085 0.000 2.282 133 L HA 0.677 5.015 4.340 -0.002 0.000 0.288 133 L C -1.282 175.606 176.870 0.030 0.000 1.033 133 L CA -0.148 54.680 54.840 -0.021 0.000 0.807 133 L CB 0.738 42.785 42.059 -0.020 0.000 1.209 133 L HN 0.817 nan 8.230 nan 0.000 0.423 134 N N 5.615 124.376 118.700 0.101 0.000 2.461 134 N HA 0.606 5.344 4.740 -0.002 0.000 0.284 134 N C -1.385 174.233 175.510 0.180 0.000 1.049 134 N CA -0.282 52.880 53.050 0.187 0.000 0.889 134 N CB 1.710 40.321 38.487 0.208 0.000 1.365 134 N HN 0.503 nan 8.380 nan 0.000 0.499 135 I N 1.167 121.887 120.570 0.250 0.000 2.474 135 I HA 0.517 4.685 4.170 -0.002 0.000 0.294 135 I C -0.330 175.986 176.117 0.332 0.000 1.005 135 I CA -0.792 60.653 61.300 0.241 0.000 1.113 135 I CB 1.996 40.139 38.000 0.238 0.000 1.289 135 I HN 0.440 nan 8.210 nan 0.000 0.436 136 T N 1.371 116.085 114.554 0.267 0.000 2.879 136 T HA 0.744 5.093 4.350 -0.002 0.000 0.290 136 T C -0.512 174.341 174.700 0.254 0.000 0.993 136 T CA -0.732 61.561 62.100 0.321 0.000 0.975 136 T CB 1.527 70.498 68.868 0.172 0.000 0.981 136 T HN 0.641 nan 8.240 nan 0.000 0.439 137 S N 2.372 118.277 115.700 0.342 0.000 2.651 137 S HA 0.869 5.338 4.470 -0.002 0.000 0.279 137 S C -1.167 173.633 174.600 0.334 0.000 1.148 137 S CA -1.092 57.271 58.200 0.273 0.000 0.837 137 S CB 1.439 64.785 63.200 0.243 0.000 1.138 137 S HN 0.839 nan 8.310 nan 0.000 0.478 138 I N 1.239 121.965 120.570 0.259 0.000 2.571 138 I HA 0.407 4.576 4.170 -0.002 0.000 0.286 138 I C -1.162 175.080 176.117 0.208 0.000 1.134 138 I CA -0.327 61.151 61.300 0.297 0.000 1.052 138 I CB 2.248 40.459 38.000 0.352 0.000 1.237 138 I HN 0.634 nan 8.210 nan 0.000 0.435 139 S N 3.429 119.233 115.700 0.174 0.000 2.532 139 S HA 0.726 5.195 4.470 -0.002 0.000 0.299 139 S C -0.097 174.404 174.600 -0.164 0.000 1.105 139 S CA -0.725 57.452 58.200 -0.037 0.000 1.018 139 S CB 2.156 65.364 63.200 0.014 0.000 1.021 139 S HN 0.783 nan 8.310 nan 0.000 0.483 140 G N 1.604 110.114 108.800 -0.483 0.000 2.417 140 G HA2 0.679 4.638 3.960 -0.002 0.000 0.320 140 G HA3 0.679 4.638 3.960 -0.002 0.000 0.320 140 G C -1.285 173.212 174.900 -0.671 0.000 1.204 140 G CA -0.420 44.363 45.100 -0.528 0.000 0.923 140 G HN 0.475 nan 8.290 nan 0.000 0.466 141 F N 1.560 121.286 119.950 -0.375 0.000 2.467 141 F HA 0.491 5.017 4.527 -0.003 0.000 0.336 141 F C 0.360 176.008 175.800 -0.253 0.000 1.123 141 F CA -0.684 57.036 58.000 -0.467 0.000 0.964 141 F CB 2.091 40.448 39.000 -1.073 0.000 1.136 141 F HN 0.116 nan 8.300 nan 0.000 0.447 142 L N 3.230 124.492 121.223 0.064 0.000 2.343 142 L HA 0.445 4.784 4.340 -0.002 0.000 0.275 142 L C -0.103 176.770 176.870 0.005 0.000 1.056 142 L CA -0.977 53.887 54.840 0.040 0.000 0.804 142 L CB 1.333 43.422 42.059 0.050 0.000 1.203 142 L HN 0.657 nan 8.230 nan 0.000 0.440 143 N N -0.981 117.718 118.700 -0.001 0.000 2.405 143 N HA 0.090 4.829 4.740 -0.002 0.000 0.269 143 N C 0.596 176.110 175.510 0.007 0.000 1.249 143 N CA -0.383 52.670 53.050 0.004 0.000 0.974 143 N CB 0.501 38.994 38.487 0.009 0.000 1.204 143 N HN 0.532 nan 8.380 nan 0.000 0.565 144 S N -2.134 113.573 115.700 0.012 0.000 2.660 144 S HA -0.088 4.381 4.470 -0.002 0.000 0.228 144 S C 1.081 175.692 174.600 0.017 0.000 0.966 144 S CA 0.250 58.460 58.200 0.016 0.000 0.940 144 S CB -1.250 61.961 63.200 0.018 0.000 0.773 144 S HN 0.663 nan 8.310 nan 0.000 0.535 145 S N -0.171 115.535 115.700 0.010 0.000 2.558 145 S HA 0.166 4.635 4.470 -0.002 0.000 0.217 145 S C 0.577 175.183 174.600 0.010 0.000 0.975 145 S CA 0.130 58.335 58.200 0.008 0.000 0.912 145 S CB -0.142 63.058 63.200 -0.000 0.000 0.776 145 S HN 0.495 nan 8.310 nan 0.000 0.526 146 T N 0.810 115.372 114.554 0.014 0.000 2.896 146 T HA 0.510 4.859 4.350 -0.002 0.000 0.297 146 T C 0.187 174.918 174.700 0.052 0.000 1.108 146 T CA -0.733 61.380 62.100 0.021 0.000 1.004 146 T CB 1.870 70.728 68.868 -0.018 0.000 1.159 146 T HN 0.336 nan 8.240 nan 0.000 0.499 147 K N 1.686 122.147 120.400 0.102 0.000 2.370 147 K HA 0.606 4.925 4.320 -0.002 0.000 0.194 147 K C 0.939 177.667 176.600 0.214 0.000 1.070 147 K CA -0.094 56.308 56.287 0.191 0.000 0.998 147 K CB 0.163 32.846 32.500 0.305 0.000 0.911 147 K HN 0.534 nan 8.250 nan 0.000 0.533 148 A N 3.879 126.692 122.820 -0.012 0.000 2.586 148 A HA 0.136 4.455 4.320 -0.002 0.000 0.231 148 A C -2.052 175.405 177.584 -0.211 0.000 1.055 148 A CA -0.888 50.870 52.037 -0.464 0.000 0.756 148 A CB -0.432 18.317 19.000 -0.417 0.000 0.988 148 A HN 0.276 nan 8.150 nan 0.000 0.509 149 P HA 0.018 nan 4.420 nan 0.000 0.270 149 P C -0.285 177.124 177.300 0.181 0.000 1.227 149 P CA -0.208 62.913 63.100 0.035 0.000 0.788 149 P CB 0.496 32.243 31.700 0.079 0.000 0.926 150 N N 0.048 118.765 118.700 0.029 0.000 2.443 150 N HA 0.448 5.187 4.740 -0.002 0.000 0.294 150 N C -0.703 174.539 175.510 -0.446 0.000 1.289 150 N CA 0.008 52.986 53.050 -0.122 0.000 0.966 150 N CB -0.030 38.187 38.487 -0.450 0.000 1.122 150 N HN 0.438 nan 8.380 nan 0.000 0.569 151 F N -0.161 119.151 119.950 -1.063 0.000 2.581 151 F HA 0.565 5.092 4.527 -0.001 0.000 0.311 151 F C -1.214 174.178 175.800 -0.681 0.000 1.113 151 F CA -0.653 56.698 58.000 -1.081 0.000 0.935 151 F CB 1.178 39.020 39.000 -1.931 0.000 1.232 151 F HN 0.075 nan 8.300 nan 0.000 0.445 152 V N 6.642 125.764 119.914 -1.319 0.000 2.924 152 V HA 0.805 4.923 4.120 -0.002 0.000 0.300 152 V C -2.196 173.441 176.094 -0.761 0.000 1.227 152 V CA -0.439 61.376 62.300 -0.808 0.000 0.954 152 V CB 2.158 33.810 31.823 -0.286 0.000 1.055 152 V HN 0.747 nan 8.190 nan 0.000 0.429 153 V N 5.628 125.275 119.914 -0.446 0.000 2.733 153 V HA 0.720 4.839 4.120 -0.002 0.000 0.306 153 V C -0.727 175.343 176.094 -0.040 0.000 1.084 153 V CA -0.530 61.637 62.300 -0.221 0.000 0.905 153 V CB 2.046 33.796 31.823 -0.122 0.000 1.010 153 V HN 0.950 nan 8.190 nan 0.000 0.424 154 E N 4.190 124.381 120.200 -0.015 0.000 2.321 154 E HA 0.489 4.837 4.350 -0.002 0.000 0.281 154 E C -1.907 174.695 176.600 0.005 0.000 0.910 154 E CA -0.835 55.586 56.400 0.034 0.000 0.770 154 E CB 2.790 32.529 29.700 0.064 0.000 1.225 154 E HN 0.318 nan 8.360 nan 0.000 0.417 155 L N 3.975 125.211 121.223 0.022 0.000 2.296 155 L HA 0.589 4.928 4.340 -0.002 0.000 0.286 155 L C -0.296 176.583 176.870 0.014 0.000 1.023 155 L CA -0.421 54.417 54.840 -0.003 0.000 0.812 155 L CB 0.845 42.900 42.059 -0.007 0.000 1.223 155 L HN 0.579 nan 8.230 nan 0.000 0.421 156 I N 3.435 123.989 120.570 -0.026 0.000 2.478 156 I HA 0.355 4.524 4.170 -0.002 0.000 0.287 156 I C -0.364 175.730 176.117 -0.039 0.000 1.042 156 I CA -0.410 60.880 61.300 -0.017 0.000 1.067 156 I CB 2.355 40.328 38.000 -0.045 0.000 1.233 156 I HN 0.580 nan 8.210 nan 0.000 0.431 157 Q N 4.244 124.043 119.800 -0.001 0.000 2.337 157 Q HA 0.302 4.641 4.340 -0.002 0.000 0.260 157 Q C -0.225 175.779 176.000 0.007 0.000 0.982 157 Q CA -0.187 55.612 55.803 -0.006 0.000 0.734 157 Q CB 2.056 30.797 28.738 0.006 0.000 1.272 157 Q HN 0.753 nan 8.270 nan 0.000 0.461 158 S N 2.306 118.003 115.700 -0.005 0.000 2.412 158 S HA 0.207 4.676 4.470 -0.002 0.000 0.223 158 S C 0.484 175.084 174.600 -0.000 0.000 1.048 158 S CA 0.652 58.852 58.200 -0.000 0.000 0.954 158 S CB 0.378 63.577 63.200 -0.002 0.000 0.840 158 S HN 0.561 nan 8.310 nan 0.000 0.503 163 L N 1.502 122.698 121.223 -0.043 0.000 2.505 163 L HA 0.743 5.082 4.340 -0.002 0.000 0.266 163 L C -1.748 175.058 176.870 -0.107 0.000 0.954 163 L CA -0.511 54.292 54.840 -0.061 0.000 0.852 163 L CB 1.673 43.709 42.059 -0.038 0.000 1.282 163 L HN 0.808 nan 8.230 nan 0.000 0.403 164 V N 5.513 125.327 119.914 -0.166 0.000 2.407 164 V HA 0.422 4.541 4.120 -0.002 0.000 0.278 164 V C 0.017 175.997 176.094 -0.190 0.000 1.037 164 V CA -0.516 61.616 62.300 -0.279 0.000 0.900 164 V CB 1.696 33.198 31.823 -0.535 0.000 0.983 164 V HN 0.663 nan 8.190 nan 0.000 0.459 165 L N 6.541 127.670 121.223 -0.158 0.000 2.334 165 L HA 0.705 5.044 4.340 -0.002 0.000 0.276 165 L C -0.879 175.929 176.870 -0.105 0.000 1.014 165 L CA -0.002 54.780 54.840 -0.098 0.000 0.815 165 L CB 1.504 43.529 42.059 -0.057 0.000 1.268 165 L HN 0.428 nan 8.230 nan 0.000 0.428 166 I N 6.248 126.765 120.570 -0.089 0.000 2.468 166 I HA 0.416 4.584 4.170 -0.002 0.000 0.285 166 I C -1.301 174.765 176.117 -0.085 0.000 1.039 166 I CA -0.463 60.769 61.300 -0.113 0.000 1.074 166 I CB 1.564 39.511 38.000 -0.087 0.000 1.228 166 I HN 0.527 nan 8.210 nan 0.000 0.436 167 L N 6.899 128.074 121.223 -0.081 0.000 2.439 167 L HA 0.782 5.121 4.340 -0.002 0.000 0.270 167 L C -1.487 175.359 176.870 -0.039 0.000 0.972 167 L CA 0.227 55.006 54.840 -0.103 0.000 0.836 167 L CB 1.727 43.744 42.059 -0.069 0.000 1.255 167 L HN 0.653 nan 8.230 nan 0.000 0.404 168 D N 3.473 123.815 120.400 -0.095 0.000 2.742 168 D HA 0.397 5.036 4.640 -0.002 0.000 0.262 168 D C -2.065 174.199 176.300 -0.061 0.000 1.240 168 D CA -0.375 53.655 54.000 0.051 0.000 0.752 168 D CB 1.153 42.142 40.800 0.315 0.000 1.290 168 D HN 0.405 nan 8.370 nan 0.000 0.420 169 L N 2.845 124.134 121.223 0.109 0.000 2.387 169 L HA 0.482 4.821 4.340 -0.002 0.000 0.259 169 L C -2.260 174.729 176.870 0.198 0.000 1.050 169 L CA -1.624 53.279 54.840 0.104 0.000 0.922 169 L CB 1.159 43.340 42.059 0.203 0.000 1.280 169 L HN 0.222 nan 8.230 nan 0.000 0.449 170 P HA 0.015 nan 4.420 nan 0.000 0.260 170 P C -0.449 176.828 177.300 -0.039 0.000 1.207 170 P CA 0.044 63.072 63.100 -0.120 0.000 0.780 170 P CB -0.003 31.453 31.700 -0.407 0.000 0.789 171 H N 3.386 122.522 119.070 0.109 0.000 2.948 171 H HA 0.126 4.680 4.556 -0.003 0.000 0.351 171 H C 0.308 175.629 175.328 -0.011 0.000 1.079 171 H CA 0.202 56.371 56.048 0.202 0.000 1.407 171 H CB 0.769 30.609 29.762 0.129 0.000 1.373 171 H HN 0.429 nan 8.280 nan 0.000 0.605 172 R N 1.083 121.565 120.500 -0.030 0.000 2.509 172 R HA 0.254 4.592 4.340 -0.002 0.000 0.300 172 R C -0.161 176.009 176.300 -0.217 0.000 0.985 172 R CA -0.136 55.872 56.100 -0.153 0.000 1.092 172 R CB 0.671 30.935 30.300 -0.060 0.000 1.237 172 R HN 0.564 nan 8.270 nan 0.000 0.546 173 K N 0.499 120.687 120.400 -0.353 0.000 2.502 173 K HA 0.109 4.428 4.320 -0.002 0.000 0.257 173 K C -1.455 175.050 176.600 -0.159 0.000 0.938 173 K CA -0.934 55.162 56.287 -0.318 0.000 0.819 173 K CB 2.119 34.300 32.500 -0.532 0.000 1.333 173 K HN -0.115 nan 8.250 nan 0.000 0.434 174 D N 2.559 122.914 120.400 -0.074 0.000 2.472 174 D HA -0.049 4.589 4.640 -0.002 0.000 0.248 174 D C 0.631 176.894 176.300 -0.060 0.000 1.174 174 D CA -0.001 53.983 54.000 -0.027 0.000 0.883 174 D CB 0.913 41.703 40.800 -0.016 0.000 1.149 174 D HN 0.264 nan 8.370 nan 0.000 0.488 175 L N 4.712 125.883 121.223 -0.086 0.000 2.395 175 L HA -0.072 4.267 4.340 -0.002 0.000 0.218 175 L C 2.275 179.124 176.870 -0.034 0.000 1.130 175 L CA 0.535 55.330 54.840 -0.075 0.000 0.826 175 L CB -0.588 41.358 42.059 -0.187 0.000 0.941 175 L HN 0.404 nan 8.230 nan 0.000 0.451 176 V N -1.052 118.839 119.914 -0.038 0.000 2.649 176 V HA -0.143 3.976 4.120 -0.002 0.000 0.248 176 V C 2.260 178.353 176.094 -0.003 0.000 1.054 176 V CA 0.981 63.269 62.300 -0.020 0.000 1.073 176 V CB 0.011 31.821 31.823 -0.022 0.000 0.699 176 V HN 0.325 nan 8.190 nan 0.000 0.463 177 L N -0.124 121.098 121.223 -0.003 0.000 2.209 177 L HA 0.116 4.454 4.340 -0.002 0.000 0.207 177 L C 0.714 177.596 176.870 0.021 0.000 1.094 177 L CA 1.057 55.901 54.840 0.007 0.000 0.790 177 L CB 0.083 42.143 42.059 0.003 0.000 0.932 177 L HN 0.390 nan 8.230 nan 0.000 0.447 178 N N 1.051 119.767 118.700 0.027 0.000 3.112 178 N HA 0.182 4.921 4.740 -0.002 0.000 0.270 178 N C -1.954 173.621 175.510 0.109 0.000 1.385 178 N CA -1.020 52.072 53.050 0.070 0.000 0.986 178 N CB 0.889 39.419 38.487 0.071 0.000 1.261 178 N HN 0.231 nan 8.380 nan 0.000 0.495 179 P HA -0.149 nan 4.420 nan 0.000 0.221 179 P C 0.673 178.032 177.300 0.098 0.000 1.145 179 P CA 1.222 64.367 63.100 0.075 0.000 0.795 179 P CB 0.427 32.153 31.700 0.044 0.000 0.775 180 D N -0.996 119.468 120.400 0.106 0.000 2.162 180 D HA -0.205 4.434 4.640 -0.002 0.000 0.203 180 D C 2.108 178.480 176.300 0.121 0.000 0.967 180 D CA 0.661 54.711 54.000 0.084 0.000 0.840 180 D CB -1.406 39.428 40.800 0.057 0.000 0.972 180 D HN 0.156 nan 8.370 nan 0.000 0.482 181 Y N 1.069 121.417 120.300 0.080 0.000 2.224 181 Y HA -0.113 4.436 4.550 -0.002 0.000 0.289 181 Y C 2.244 178.301 175.900 0.262 0.000 1.146 181 Y CA 0.944 59.148 58.100 0.174 0.000 1.182 181 Y CB -0.265 38.349 38.460 0.256 0.000 0.983 181 Y HN -0.036 nan 8.280 nan 0.000 0.524 182 L N 1.369 122.854 121.223 0.436 0.000 2.017 182 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 182 L C 2.558 179.588 176.870 0.267 0.000 1.073 182 L CA 2.236 57.306 54.840 0.383 0.000 0.745 182 L CB -1.108 41.061 42.059 0.183 0.000 0.894 182 L HN 0.241 nan 8.230 nan 0.000 0.432 183 K N 0.197 120.673 120.400 0.127 0.000 2.057 183 K HA -0.274 4.045 4.320 -0.002 0.000 0.207 183 K C 1.979 178.557 176.600 -0.037 0.000 1.049 183 K CA 2.190 58.505 56.287 0.047 0.000 0.931 183 K CB -0.464 32.045 32.500 0.015 0.000 0.714 183 K HN 0.610 nan 8.250 nan 0.000 0.440 184 E N -0.537 119.569 120.200 -0.156 0.000 2.047 184 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 184 E C 1.509 177.808 176.600 -0.503 0.000 0.987 184 E CA 1.314 57.465 56.400 -0.416 0.000 0.799 184 E CB -0.141 29.119 29.700 -0.733 0.000 0.752 184 E HN 0.528 nan 8.360 nan 0.000 0.449 185 Y N -2.239 117.889 120.300 -0.286 0.000 2.462 185 Y HA 0.076 4.625 4.550 -0.003 0.000 0.261 185 Y C 0.681 176.124 175.900 -0.763 0.000 1.146 185 Y CA -0.014 57.751 58.100 -0.559 0.000 1.283 185 Y CB 0.554 38.510 38.460 -0.840 0.000 1.090 185 Y HN 0.131 nan 8.280 nan 0.000 0.526 186 Y N -2.844 117.525 120.300 0.115 0.000 2.784 186 Y HA 0.040 4.590 4.550 0.000 0.000 0.267 186 Y C 2.173 178.109 175.900 0.060 0.000 1.117 186 Y CA -0.307 57.857 58.100 0.107 0.000 1.231 186 Y CB -0.265 38.267 38.460 0.120 0.000 1.441 186 Y HN -0.231 nan 8.280 nan 0.000 0.469 187 Q N 1.382 121.294 119.800 0.186 0.000 1.993 187 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 187 Q C 1.234 177.263 176.000 0.049 0.000 0.984 187 Q CA 2.118 57.980 55.803 0.099 0.000 0.837 187 Q CB -0.449 28.331 28.738 0.070 0.000 0.902 187 Q HN 0.434 nan 8.270 nan 0.000 0.423 188 D N 0.398 120.806 120.400 0.014 0.000 2.116 188 D HA -0.122 4.517 4.640 -0.002 0.000 0.193 188 D C 1.368 177.665 176.300 -0.004 0.000 0.998 188 D CA 1.682 55.673 54.000 -0.014 0.000 0.836 188 D CB -0.662 40.104 40.800 -0.056 0.000 0.951 188 D HN 0.469 nan 8.370 nan 0.000 0.449 189 T N -2.061 112.494 114.554 0.001 0.000 2.773 189 T HA 0.400 4.748 4.350 -0.002 0.000 0.337 189 T C 0.735 175.457 174.700 0.037 0.000 1.086 189 T CA 0.071 62.183 62.100 0.021 0.000 0.998 189 T CB 0.899 69.785 68.868 0.029 0.000 1.281 189 T HN 0.021 nan 8.240 nan 0.000 0.525 190 A N -0.250 122.600 122.820 0.048 0.000 2.643 190 A HA 0.489 4.808 4.320 -0.002 0.000 0.295 190 A C 1.789 179.384 177.584 0.019 0.000 1.065 190 A CA -0.528 51.514 52.037 0.008 0.000 0.986 190 A CB -0.609 18.360 19.000 -0.052 0.000 1.212 190 A HN 0.773 nan 8.150 nan 0.000 0.516 191 L N -0.815 120.493 121.223 0.141 0.000 2.081 191 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 191 L C 2.160 179.143 176.870 0.188 0.000 1.080 191 L CA 1.825 56.816 54.840 0.252 0.000 0.754 191 L CB -0.255 41.971 42.059 0.277 0.000 0.893 191 L HN 0.441 nan 8.230 nan 0.000 0.433 192 D N -0.418 120.050 120.400 0.113 0.000 2.178 192 D HA -0.143 4.496 4.640 -0.002 0.000 0.202 192 D C 2.302 178.613 176.300 0.018 0.000 0.974 192 D CA 1.287 55.333 54.000 0.076 0.000 0.841 192 D CB 0.126 40.962 40.800 0.060 0.000 0.953 192 D HN 0.336 nan 8.370 nan 0.000 0.478 193 S N -0.645 115.015 115.700 -0.066 0.000 2.370 193 S HA -0.247 4.222 4.470 -0.002 0.000 0.226 193 S C 1.954 176.478 174.600 -0.127 0.000 1.033 193 S CA 1.101 59.219 58.200 -0.137 0.000 1.011 193 S CB -0.763 62.295 63.200 -0.238 0.000 0.852 193 S HN 0.399 nan 8.310 nan 0.000 0.457 194 H N 1.404 120.501 119.070 0.046 0.000 2.387 194 H HA 0.052 4.607 4.556 -0.002 0.000 0.299 194 H C 2.498 177.844 175.328 0.031 0.000 1.090 194 H CA 1.648 57.723 56.048 0.044 0.000 1.332 194 H CB -0.368 29.431 29.762 0.061 0.000 1.386 194 H HN 0.445 nan 8.280 nan 0.000 0.516 195 R N 1.079 121.668 120.500 0.148 0.000 2.061 195 R HA -0.131 4.208 4.340 -0.002 0.000 0.230 195 R C 2.283 178.609 176.300 0.044 0.000 1.140 195 R CA 1.470 57.623 56.100 0.087 0.000 0.940 195 R CB 0.059 30.405 30.300 0.076 0.000 0.839 195 R HN 0.401 nan 8.270 nan 0.000 0.429 196 Q N -0.162 119.653 119.800 0.026 0.000 2.096 196 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 196 Q C 2.195 178.189 176.000 -0.011 0.000 0.982 196 Q CA 2.005 57.810 55.803 0.003 0.000 0.850 196 Q CB -0.238 28.497 28.738 -0.005 0.000 0.901 196 Q HN 0.334 nan 8.270 nan 0.000 0.422 197 S N 0.635 116.329 115.700 -0.011 0.000 2.365 197 S HA -0.179 4.289 4.470 -0.002 0.000 0.225 197 S C 1.868 176.428 174.600 -0.067 0.000 1.039 197 S CA 1.068 59.247 58.200 -0.035 0.000 1.033 197 S CB -0.149 63.046 63.200 -0.009 0.000 0.887 197 S HN 0.249 nan 8.310 nan 0.000 0.447 198 L N 1.190 122.397 121.223 -0.027 0.000 2.191 198 L HA 0.087 4.426 4.340 -0.002 0.000 0.212 198 L C 2.333 179.179 176.870 -0.040 0.000 1.103 198 L CA 0.978 55.794 54.840 -0.040 0.000 0.769 198 L CB -0.870 41.198 42.059 0.016 0.000 0.908 198 L HN 0.349 nan 8.230 nan 0.000 0.438 199 L N -0.550 120.659 121.223 -0.024 0.000 2.056 199 L HA -0.202 4.136 4.340 -0.002 0.000 0.207 199 L C 2.402 179.254 176.870 -0.029 0.000 1.078 199 L CA 1.533 56.363 54.840 -0.017 0.000 0.749 199 L CB -1.082 40.972 42.059 -0.008 0.000 0.901 199 L HN 0.326 nan 8.230 nan 0.000 0.433 200 K N -0.693 119.680 120.400 -0.044 0.000 2.059 200 K HA -0.172 4.147 4.320 -0.002 0.000 0.212 200 K C 0.661 177.232 176.600 -0.048 0.000 1.050 200 K CA 0.414 56.673 56.287 -0.046 0.000 0.927 200 K CB -0.275 32.188 32.500 -0.061 0.000 0.714 200 K HN 0.090 nan 8.250 nan 0.000 0.447 201 L N 2.034 123.214 121.223 -0.072 0.000 2.706 201 L HA -0.079 4.260 4.340 -0.002 0.000 0.282 201 L C -1.515 175.344 176.870 -0.018 0.000 1.219 201 L CA -0.051 54.758 54.840 -0.050 0.000 0.935 201 L CB -0.065 41.961 42.059 -0.055 0.000 1.204 201 L HN -0.007 nan 8.230 nan 0.000 0.491 202 P HA -0.190 nan 4.420 nan 0.000 0.214 202 P C 1.013 178.316 177.300 0.005 0.000 1.163 202 P CA 1.222 64.323 63.100 0.000 0.000 0.889 202 P CB 0.113 31.816 31.700 0.004 0.000 0.790 203 E N -0.308 119.897 120.200 0.009 0.000 2.438 203 E HA 0.018 4.367 4.350 -0.002 0.000 0.192 203 E C -0.265 176.342 176.600 0.011 0.000 1.110 203 E CA 0.251 56.657 56.400 0.011 0.000 0.893 203 E CB -0.719 28.990 29.700 0.015 0.000 0.990 203 E HN 0.079 nan 8.360 nan 0.000 0.490 204 V N 1.695 121.614 119.914 0.008 0.000 2.444 204 V HA 0.349 4.468 4.120 -0.002 0.000 0.294 204 V C -0.643 175.457 176.094 0.011 0.000 1.022 204 V CA -0.868 61.437 62.300 0.009 0.000 0.850 204 V CB 1.381 33.205 31.823 0.002 0.000 0.992 204 V HN 0.090 nan 8.190 nan 0.000 0.426 205 N N 4.626 123.339 118.700 0.021 0.000 2.509 205 N HA 0.648 5.387 4.740 -0.002 0.000 0.280 205 N C -2.964 172.572 175.510 0.042 0.000 1.306 205 N CA -1.354 51.712 53.050 0.026 0.000 0.782 205 N CB 2.365 40.869 38.487 0.027 0.000 1.493 205 N HN 0.362 nan 8.380 nan 0.000 0.498 206 P HA 0.029 nan 4.420 nan 0.000 0.276 206 P C -1.471 175.875 177.300 0.076 0.000 1.230 206 P CA 0.147 63.271 63.100 0.040 0.000 0.776 206 P CB 0.304 32.008 31.700 0.007 0.000 0.888 207 Y N 5.023 125.297 120.300 -0.043 0.000 2.369 207 Y HA 0.390 4.942 4.550 0.002 0.000 0.337 207 Y C -0.703 175.164 175.900 -0.055 0.000 0.961 207 Y CA -1.031 57.041 58.100 -0.047 0.000 1.186 207 Y CB 0.974 39.400 38.460 -0.056 0.000 1.139 207 Y HN 0.253 nan 8.280 nan 0.000 0.494 208 V N 5.563 125.082 119.914 -0.657 0.000 2.370 208 V HA 0.540 4.659 4.120 -0.002 0.000 0.283 208 V C -0.104 175.515 176.094 -0.792 0.000 1.023 208 V CA -0.295 61.661 62.300 -0.573 0.000 0.857 208 V CB 0.949 32.615 31.823 -0.262 0.000 0.985 208 V HN 0.890 nan 8.190 nan 0.000 0.443 209 S N 5.794 121.094 115.700 -0.667 0.000 2.573 209 S HA 0.390 4.858 4.470 -0.002 0.000 0.277 209 S C -1.387 173.109 174.600 -0.174 0.000 1.346 209 S CA -0.231 57.737 58.200 -0.386 0.000 1.034 209 S CB 1.127 64.260 63.200 -0.112 0.000 0.879 209 S HN 0.836 nan 8.310 nan 0.000 0.528 210 P HA 0.095 nan 4.420 nan 0.000 0.227 210 P C -0.111 177.189 177.300 -0.000 0.000 1.161 210 P CA 0.341 63.425 63.100 -0.028 0.000 0.788 210 P CB 0.166 31.869 31.700 0.006 0.000 0.822 211 S N -0.168 115.547 115.700 0.025 0.000 2.465 211 S HA 0.198 4.666 4.470 -0.002 0.000 0.279 211 S C 1.142 175.787 174.600 0.074 0.000 1.201 211 S CA -0.501 57.737 58.200 0.063 0.000 1.053 211 S CB -0.238 63.020 63.200 0.097 0.000 0.953 211 S HN -0.086 nan 8.310 nan 0.000 0.488 212 L N 4.673 125.943 121.223 0.079 0.000 2.201 212 L HA -0.033 4.306 4.340 -0.002 0.000 0.212 212 L C 1.913 178.835 176.870 0.087 0.000 1.105 212 L CA 1.130 56.010 54.840 0.066 0.000 0.775 212 L CB -0.450 41.645 42.059 0.059 0.000 0.913 212 L HN 0.698 nan 8.230 nan 0.000 0.440 213 F N 0.388 120.345 119.950 0.012 0.000 2.051 213 F HA -0.234 4.291 4.527 -0.004 0.000 0.296 213 F C 2.409 178.241 175.800 0.053 0.000 1.122 213 F CA 1.703 59.708 58.000 0.008 0.000 1.201 213 F CB -0.209 38.768 39.000 -0.039 0.000 0.978 213 F HN -0.293 nan 8.300 nan 0.000 0.472 214 V N 0.998 121.053 119.914 0.235 0.000 2.250 214 V HA -0.423 3.696 4.120 -0.002 0.000 0.253 214 V C 2.411 178.670 176.094 0.275 0.000 1.065 214 V CA 2.494 64.962 62.300 0.281 0.000 1.039 214 V CB -0.805 31.176 31.823 0.264 0.000 0.647 214 V HN 0.327 nan 8.190 nan 0.000 0.446 215 R N 0.611 121.186 120.500 0.125 0.000 2.105 215 R HA -0.159 4.179 4.340 -0.002 0.000 0.239 215 R C 2.446 178.798 176.300 0.086 0.000 1.135 215 R CA 1.819 57.969 56.100 0.083 0.000 0.967 215 R CB -0.493 29.813 30.300 0.011 0.000 0.861 215 R HN 0.742 nan 8.270 nan 0.000 0.442 216 S N -0.389 115.303 115.700 -0.013 0.000 2.486 216 S HA 0.142 4.611 4.470 -0.002 0.000 0.220 216 S C 1.966 176.525 174.600 -0.067 0.000 1.011 216 S CA 0.335 58.499 58.200 -0.059 0.000 0.921 216 S CB 0.532 63.638 63.200 -0.157 0.000 0.785 216 S HN 0.294 nan 8.310 nan 0.000 0.517 217 A N 0.396 123.117 122.820 -0.165 0.000 2.167 217 A HA 0.401 4.720 4.320 -0.002 0.000 0.214 217 A C 0.318 177.775 177.584 -0.213 0.000 1.151 217 A CA 0.115 52.028 52.037 -0.207 0.000 0.735 217 A CB -0.492 18.372 19.000 -0.227 0.000 0.802 217 A HN 0.496 nan 8.150 nan 0.000 0.467 218 F N 0.577 120.580 119.950 0.088 0.000 2.397 218 F HA 0.396 4.921 4.527 -0.004 0.000 0.331 218 F C 1.290 177.213 175.800 0.205 0.000 1.090 218 F CA -0.226 57.849 58.000 0.124 0.000 1.065 218 F CB 1.303 40.350 39.000 0.077 0.000 1.184 218 F HN 0.113 nan 8.300 nan 0.000 0.499 219 S N 2.079 118.006 115.700 0.378 0.000 2.596 219 S HA 0.189 4.658 4.470 -0.002 0.000 0.260 219 S C -1.984 172.625 174.600 0.015 0.000 1.336 219 S CA -0.916 57.365 58.200 0.136 0.000 0.993 219 S CB 0.797 64.023 63.200 0.044 0.000 0.923 219 S HN 0.419 nan 8.310 nan 0.000 0.567 220 P HA -0.001 nan 4.420 nan 0.000 0.222 220 P C 1.277 178.577 177.300 0.001 0.000 1.147 220 P CA 1.289 64.337 63.100 -0.087 0.000 0.790 220 P CB -0.223 31.387 31.700 -0.150 0.000 0.780 221 T N -4.680 109.905 114.554 0.052 0.000 3.060 221 T HA 0.413 4.762 4.350 -0.002 0.000 0.249 221 T C 0.912 175.703 174.700 0.152 0.000 1.079 221 T CA -0.225 61.956 62.100 0.136 0.000 1.013 221 T CB -0.579 68.439 68.868 0.250 0.000 0.975 221 T HN 0.016 nan 8.240 nan 0.000 0.518 222 A N 1.640 124.554 122.820 0.157 0.000 2.561 222 A HA 0.439 4.758 4.320 -0.002 0.000 0.234 222 A C 0.474 178.099 177.584 0.068 0.000 1.055 222 A CA -0.186 51.944 52.037 0.155 0.000 0.756 222 A CB -0.084 19.057 19.000 0.235 0.000 0.986 222 A HN 0.433 nan 8.150 nan 0.000 0.505 223 S N 3.143 118.867 115.700 0.040 0.000 2.404 223 S HA 0.438 4.907 4.470 -0.002 0.000 0.309 223 S C -0.260 174.312 174.600 -0.047 0.000 1.076 223 S CA -0.356 57.852 58.200 0.013 0.000 1.095 223 S CB 0.298 63.517 63.200 0.031 0.000 0.972 223 S HN 0.560 nan 8.310 nan 0.000 0.484 224 M N 5.078 124.652 119.600 -0.042 0.000 2.131 224 M HA 0.432 4.911 4.480 -0.002 0.000 0.345 224 M C -1.055 175.288 176.300 0.072 0.000 1.060 224 M CA -0.024 55.261 55.300 -0.025 0.000 1.011 224 M CB -0.279 32.288 32.600 -0.054 0.000 1.328 224 M HN 0.402 nan 8.290 nan 0.000 0.396 225 L N 1.995 123.240 121.223 0.036 0.000 2.362 225 L HA 0.619 4.958 4.340 -0.002 0.000 0.271 225 L C 0.005 176.867 176.870 -0.013 0.000 1.002 225 L CA -0.735 54.129 54.840 0.041 0.000 0.818 225 L CB 2.836 44.903 42.059 0.014 0.000 1.298 225 L HN 0.525 nan 8.230 nan 0.000 0.420 226 K N 3.550 123.969 120.400 0.032 0.000 2.367 226 K HA 0.538 4.857 4.320 -0.002 0.000 0.263 226 K C -1.096 175.503 176.600 -0.002 0.000 1.000 226 K CA -0.438 55.840 56.287 -0.016 0.000 0.891 226 K CB 0.875 33.416 32.500 0.067 0.000 1.117 226 K HN 0.541 nan 8.250 nan 0.000 0.443 227 I N 3.975 124.532 120.570 -0.021 0.000 2.291 227 I HA 0.118 4.286 4.170 -0.002 0.000 0.290 227 I C -0.413 175.701 176.117 -0.005 0.000 1.050 227 I CA -0.715 60.582 61.300 -0.006 0.000 1.245 227 I CB 0.990 38.987 38.000 -0.005 0.000 1.405 227 I HN 0.517 nan 8.210 nan 0.000 0.478 228 D N 6.027 126.429 120.400 0.004 0.000 2.302 228 D HA 0.691 5.330 4.640 -0.002 0.000 0.248 228 D C 0.207 176.510 176.300 0.005 0.000 1.094 228 D CA 0.687 54.690 54.000 0.005 0.000 0.897 228 D CB 1.254 42.060 40.800 0.010 0.000 1.200 228 D HN 0.833 nan 8.370 nan 0.000 0.429 232 E N 2.004 122.203 120.200 -0.001 0.000 2.843 232 E HA -0.415 3.934 4.350 -0.002 0.000 0.230 232 E C 0.836 177.434 176.600 -0.004 0.000 0.862 232 E CA 2.816 59.213 56.400 -0.004 0.000 1.153 232 E CB -1.545 28.151 29.700 -0.006 0.000 1.246 232 E HN 0.519 nan 8.360 nan 0.000 0.482 233 D N 0.221 120.618 120.400 -0.005 0.000 3.088 233 D HA -0.386 4.253 4.640 -0.002 0.000 0.553 233 D C 1.729 178.026 176.300 -0.005 0.000 0.552 233 D CA 3.370 57.367 54.000 -0.005 0.000 1.445 233 D CB -0.437 40.361 40.800 -0.002 0.000 0.247 233 D HN 0.744 nan 8.370 nan 0.000 0.213 234 K N 1.275 121.676 120.400 0.001 0.000 2.155 234 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 234 K C 2.182 178.787 176.600 0.008 0.000 1.052 234 K CA 1.197 57.487 56.287 0.006 0.000 0.948 234 K CB -0.782 31.728 32.500 0.016 0.000 0.728 234 K HN 0.476 nan 8.250 nan 0.000 0.448 235 L N 2.349 123.575 121.223 0.006 0.000 1.978 235 L HA -0.189 4.150 4.340 -0.002 0.000 0.218 235 L C 2.142 179.011 176.870 -0.003 0.000 1.075 235 L CA 2.094 56.937 54.840 0.005 0.000 0.767 235 L CB -0.843 41.216 42.059 -0.001 0.000 0.890 235 L HN 0.261 nan 8.230 nan 0.000 0.434 236 E N -0.625 119.568 120.200 -0.012 0.000 2.209 236 E HA -0.286 4.063 4.350 -0.002 0.000 0.196 236 E C 2.042 178.624 176.600 -0.031 0.000 0.993 236 E CA 1.326 57.712 56.400 -0.023 0.000 0.819 236 E CB -0.118 29.567 29.700 -0.026 0.000 0.745 236 E HN 0.733 nan 8.360 nan 0.000 0.477 237 E N 0.739 120.922 120.200 -0.027 0.000 2.072 237 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 237 E C 2.122 178.681 176.600 -0.069 0.000 0.985 237 E CA 0.623 56.995 56.400 -0.047 0.000 0.801 237 E CB 0.137 29.819 29.700 -0.030 0.000 0.750 237 E HN 0.109 nan 8.360 nan 0.000 0.452 238 I N 1.624 122.189 120.570 -0.007 0.000 2.163 238 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 238 I C 2.559 178.688 176.117 0.019 0.000 1.085 238 I CA 1.162 62.498 61.300 0.059 0.000 1.347 238 I CB -1.258 36.794 38.000 0.087 0.000 1.044 238 I HN 0.283 nan 8.210 nan 0.000 0.408 239 L N 0.619 121.841 121.223 -0.003 0.000 1.989 239 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 239 L C 2.795 179.645 176.870 -0.034 0.000 1.071 239 L CA 1.930 56.763 54.840 -0.012 0.000 0.749 239 L CB -0.898 41.146 42.059 -0.025 0.000 0.890 239 L HN 0.298 nan 8.230 nan 0.000 0.431 240 R N -0.398 120.067 120.500 -0.058 0.000 2.090 240 R HA -0.068 4.270 4.340 -0.002 0.000 0.228 240 R C 1.533 177.769 176.300 -0.106 0.000 1.110 240 R CA 1.404 57.462 56.100 -0.069 0.000 0.973 240 R CB -0.785 29.476 30.300 -0.064 0.000 0.869 240 R HN 0.259 nan 8.270 nan 0.000 0.440 241 D N -0.502 119.777 120.400 -0.202 0.000 2.271 241 D HA 0.003 4.642 4.640 -0.002 0.000 0.206 241 D C 1.140 177.181 176.300 -0.431 0.000 0.967 241 D CA 0.913 54.697 54.000 -0.361 0.000 0.867 241 D CB 0.185 40.656 40.800 -0.549 0.000 0.960 241 D HN 0.393 nan 8.370 nan 0.000 0.509 242 H N -0.819 118.260 119.070 0.016 0.000 2.143 242 H HA 0.164 4.719 4.556 -0.002 0.000 0.238 242 H C 2.367 177.710 175.328 0.025 0.000 0.914 242 H CA 0.074 56.138 56.048 0.027 0.000 1.154 242 H CB -0.115 29.663 29.762 0.027 0.000 1.359 242 H HN -0.157 nan 8.280 nan 0.000 0.493 243 V N 1.699 121.697 119.914 0.139 0.000 2.231 243 V HA -0.294 3.825 4.120 -0.002 0.000 0.250 243 V C 2.462 178.578 176.094 0.037 0.000 1.058 243 V CA 2.478 64.820 62.300 0.069 0.000 1.022 243 V CB -0.746 31.098 31.823 0.036 0.000 0.640 243 V HN 0.341 nan 8.190 nan 0.000 0.445 244 S N -0.121 115.590 115.700 0.018 0.000 2.365 244 S HA -0.146 4.322 4.470 -0.002 0.000 0.225 244 S C 0.046 174.656 174.600 0.016 0.000 1.039 244 S CA 2.217 60.421 58.200 0.007 0.000 1.033 244 S CB -1.430 61.764 63.200 -0.010 0.000 0.887 244 S HN 0.501 nan 8.310 nan 0.000 0.447 245 P HA -0.066 nan 4.420 nan 0.000 0.215 245 P C 1.512 178.832 177.300 0.033 0.000 1.153 245 P CA 1.554 64.681 63.100 0.046 0.000 0.853 245 P CB -0.123 31.622 31.700 0.075 0.000 0.788 246 A N 0.009 122.848 122.820 0.032 0.000 1.858 246 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 246 A C 2.357 179.826 177.584 -0.193 0.000 1.190 246 A CA 2.252 54.236 52.037 -0.088 0.000 0.617 246 A CB -1.701 17.315 19.000 0.026 0.000 0.827 246 A HN 0.177 nan 8.150 nan 0.000 0.443 247 A N -0.183 122.604 122.820 -0.055 0.000 1.908 247 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 247 A C 2.101 179.712 177.584 0.045 0.000 1.181 247 A CA 2.050 54.089 52.037 0.002 0.000 0.627 247 A CB -0.453 18.567 19.000 0.033 0.000 0.818 247 A HN 0.574 nan 8.150 nan 0.000 0.445 248 K N -0.408 120.003 120.400 0.019 0.000 2.103 248 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 248 K C 1.967 178.578 176.600 0.019 0.000 1.052 248 K CA 1.371 57.677 56.287 0.032 0.000 0.945 248 K CB -0.124 32.392 32.500 0.026 0.000 0.722 248 K HN 0.607 nan 8.250 nan 0.000 0.443 249 E N 0.431 120.613 120.200 -0.031 0.000 2.072 249 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 249 E C 2.023 178.612 176.600 -0.018 0.000 0.985 249 E CA 1.177 57.564 56.400 -0.022 0.000 0.801 249 E CB 0.037 29.719 29.700 -0.029 0.000 0.750 249 E HN 0.034 nan 8.360 nan 0.000 0.452 250 V N 1.548 121.400 119.914 -0.103 0.000 2.261 250 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 250 V C 2.349 178.583 176.094 0.232 0.000 1.047 250 V CA 1.510 63.845 62.300 0.060 0.000 1.015 250 V CB -0.493 31.363 31.823 0.056 0.000 0.642 250 V HN 0.254 nan 8.190 nan 0.000 0.446 251 L N 0.647 122.025 121.223 0.258 0.000 2.079 251 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 251 L C 2.360 179.256 176.870 0.044 0.000 1.081 251 L CA 2.350 57.214 54.840 0.041 0.000 0.752 251 L CB -0.895 41.086 42.059 -0.130 0.000 0.896 251 L HN 0.444 nan 8.230 nan 0.000 0.433 252 E N -0.235 120.001 120.200 0.060 0.000 2.038 252 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 252 E C 2.244 178.882 176.600 0.064 0.000 1.000 252 E CA 2.364 58.791 56.400 0.046 0.000 0.803 252 E CB -0.683 29.046 29.700 0.048 0.000 0.750 252 E HN 0.465 nan 8.360 nan 0.000 0.448 253 V N -1.382 118.596 119.914 0.107 0.000 2.490 253 V HA -0.163 3.956 4.120 -0.002 0.000 0.250 253 V C 2.221 178.386 176.094 0.119 0.000 1.061 253 V CA 1.971 64.334 62.300 0.105 0.000 1.064 253 V CB -1.110 30.792 31.823 0.131 0.000 0.670 253 V HN 0.468 nan 8.190 nan 0.000 0.461 254 W N 0.843 122.130 121.300 -0.022 0.000 2.355 254 W HA -0.022 4.637 4.660 -0.002 0.000 0.309 254 W C 2.138 178.599 176.519 -0.096 0.000 1.206 254 W CA 2.203 59.515 57.345 -0.055 0.000 1.284 254 W CB -0.387 29.037 29.460 -0.060 0.000 1.145 254 W HN 0.234 nan 8.180 nan 0.000 0.502 255 L N 0.303 121.471 121.223 -0.091 0.000 1.976 255 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 255 L C 2.795 179.541 176.870 -0.207 0.000 1.071 255 L CA 2.233 56.935 54.840 -0.231 0.000 0.746 255 L CB -1.777 40.222 42.059 -0.100 0.000 0.890 255 L HN 0.135 nan 8.230 nan 0.000 0.432 256 E N 0.131 120.266 120.200 -0.108 0.000 2.347 256 E HA -0.192 4.156 4.350 -0.002 0.000 0.196 256 E C 2.177 178.725 176.600 -0.087 0.000 1.008 256 E CA 1.226 57.575 56.400 -0.085 0.000 0.852 256 E CB -0.268 29.407 29.700 -0.041 0.000 0.783 256 E HN 0.320 nan 8.360 nan 0.000 0.505 257 R N -1.940 118.504 120.500 -0.093 0.000 2.469 257 R HA 0.285 4.624 4.340 -0.002 0.000 0.250 257 R C 1.412 177.666 176.300 -0.076 0.000 0.909 257 R CA 0.975 57.039 56.100 -0.061 0.000 1.050 257 R CB -0.331 29.963 30.300 -0.009 0.000 1.256 257 R HN 0.396 nan 8.270 nan 0.000 0.550 258 C N -1.708 117.456 119.300 -0.227 0.000 2.628 258 C HA 0.371 4.830 4.460 -0.002 0.000 0.393 258 C C 2.011 176.732 174.990 -0.449 0.000 1.328 258 C CA -0.065 58.753 59.018 -0.332 0.000 2.079 258 C CB 0.184 27.644 27.740 -0.466 0.000 2.663 258 C HN 0.193 nan 8.230 nan 0.000 0.557 259 V N 0.494 120.044 119.914 -0.607 0.000 2.341 259 V HA 0.035 4.154 4.120 -0.002 0.000 0.240 259 V C 1.111 177.025 176.094 -0.300 0.000 1.035 259 V CA 1.177 63.150 62.300 -0.545 0.000 1.033 259 V CB -0.494 30.895 31.823 -0.723 0.000 0.678 259 V HN 0.312 nan 8.190 nan 0.000 0.464 260 K N 1.447 121.698 120.400 -0.249 0.000 2.448 260 K HA 0.247 4.566 4.320 -0.002 0.000 0.278 260 K C -0.330 176.198 176.600 -0.121 0.000 1.009 260 K CA 0.730 56.925 56.287 -0.155 0.000 0.995 260 K CB 0.756 33.181 32.500 -0.124 0.000 0.917 260 K HN 0.482 nan 8.250 nan 0.000 0.481 261 E N 1.664 121.810 120.200 -0.090 0.000 2.382 261 E HA 0.183 4.532 4.350 -0.002 0.000 0.280 261 E C -1.475 175.094 176.600 -0.051 0.000 1.161 261 E CA -0.232 56.128 56.400 -0.066 0.000 0.905 261 E CB 0.476 30.137 29.700 -0.063 0.000 1.268 261 E HN 0.430 nan 8.360 nan 0.000 0.426 262 E N 1.403 121.579 120.200 -0.039 0.000 3.085 262 E HA 0.220 4.569 4.350 -0.002 0.000 0.179 262 E C -1.150 175.435 176.600 -0.024 0.000 0.951 262 E CA 0.145 56.526 56.400 -0.031 0.000 1.326 262 E CB 0.534 30.216 29.700 -0.029 0.000 1.043 262 E HN 0.459 nan 8.360 nan 0.000 0.457 263 E N 0.452 120.638 120.200 -0.023 0.000 2.265 263 E HA 0.332 4.680 4.350 -0.002 0.000 0.262 263 E C -0.417 176.178 176.600 -0.009 0.000 0.889 263 E CA -0.105 56.285 56.400 -0.017 0.000 0.789 263 E CB 1.517 31.205 29.700 -0.020 0.000 1.221 263 E HN 0.037 nan 8.360 nan 0.000 0.414 264 E N 1.257 121.454 120.200 -0.004 0.000 2.569 264 E HA -0.022 4.327 4.350 -0.002 0.000 0.085 264 E C -0.582 176.020 176.600 0.004 0.000 0.760 264 E CA -0.042 56.361 56.400 0.004 0.000 1.499 264 E CB 0.336 30.038 29.700 0.004 0.000 0.969 264 E HN 0.403 nan 8.360 nan 0.000 0.392 265 K N 1.392 121.793 120.400 0.001 0.000 2.491 265 K HA 0.133 4.452 4.320 -0.002 0.000 0.279 265 K C 0.949 177.552 176.600 0.005 0.000 1.026 265 K CA 0.944 57.231 56.287 0.001 0.000 1.070 265 K CB -1.003 31.496 32.500 -0.001 0.000 0.887 265 K HN 0.349 nan 8.250 nan 0.000 0.481 266 I N -0.664 119.909 120.570 0.005 0.000 3.700 266 I HA -0.342 3.827 4.170 -0.002 0.000 0.171 266 I C 1.458 177.582 176.117 0.012 0.000 0.373 266 I CA 1.159 62.463 61.300 0.008 0.000 1.250 266 I CB -2.115 35.889 38.000 0.007 0.000 1.079 266 I HN 0.622 nan 8.210 nan 0.000 0.249 267 V N 1.961 121.884 119.914 0.014 0.000 3.524 267 V HA -0.009 4.110 4.120 -0.002 0.000 0.303 267 V C 1.118 177.227 176.094 0.025 0.000 1.130 267 V CA 0.739 63.052 62.300 0.022 0.000 1.225 267 V CB 1.122 32.961 31.823 0.025 0.000 1.056 267 V HN 0.221 nan 8.190 nan 0.000 0.495 268 V N 3.615 123.549 119.914 0.034 0.000 5.574 268 V HA -0.145 3.974 4.120 -0.002 0.000 0.296 268 V C 0.584 176.693 176.094 0.026 0.000 0.678 268 V CA 0.765 63.087 62.300 0.035 0.000 1.093 268 V CB -1.902 29.943 31.823 0.037 0.000 1.279 268 V HN 1.398 nan 8.190 nan 0.000 0.446 269 G N 1.914 110.728 108.800 0.024 0.000 2.451 269 G HA2 0.654 4.613 3.960 -0.002 0.000 0.303 269 G HA3 0.654 4.613 3.960 -0.002 0.000 0.303 269 G C 0.847 175.758 174.900 0.019 0.000 1.166 269 G CA 0.580 45.691 45.100 0.019 0.000 0.884 269 G HN 1.277 nan 8.290 nan 0.000 0.514 270 E N 0.474 120.683 120.200 0.016 0.000 2.257 270 E HA -0.362 3.987 4.350 -0.002 0.000 0.229 270 E C 2.062 178.672 176.600 0.016 0.000 1.089 270 E CA 2.542 58.951 56.400 0.015 0.000 0.947 270 E CB -0.994 28.713 29.700 0.013 0.000 0.808 270 E HN 0.809 nan 8.360 nan 0.000 0.471 271 E N 0.506 120.716 120.200 0.016 0.000 2.007 271 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 271 E C 2.259 178.870 176.600 0.019 0.000 0.999 271 E CA 1.716 58.126 56.400 0.017 0.000 0.811 271 E CB -0.827 28.883 29.700 0.016 0.000 0.762 271 E HN 0.767 nan 8.360 nan 0.000 0.450 272 E N 1.376 121.590 120.200 0.022 0.000 2.130 272 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 272 E C 2.502 179.117 176.600 0.026 0.000 0.998 272 E CA 2.323 58.739 56.400 0.026 0.000 0.806 272 E CB -0.127 29.594 29.700 0.035 0.000 0.738 272 E HN 0.312 nan 8.360 nan 0.000 0.459 273 R N 0.501 121.016 120.500 0.025 0.000 2.073 273 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 273 R C 2.243 178.556 176.300 0.021 0.000 1.134 273 R CA 1.853 57.967 56.100 0.023 0.000 0.952 273 R CB -1.189 29.123 30.300 0.021 0.000 0.850 273 R HN 0.203 nan 8.270 nan 0.000 0.433 274 M N 0.734 120.345 119.600 0.019 0.000 2.279 274 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 274 M C 2.106 178.418 176.300 0.020 0.000 1.062 274 M CA 1.713 57.024 55.300 0.019 0.000 1.099 274 M CB -0.670 31.940 32.600 0.017 0.000 1.394 274 M HN 0.530 nan 8.290 nan 0.000 0.426 275 E N 1.186 121.397 120.200 0.019 0.000 2.038 275 E HA -0.145 4.203 4.350 -0.002 0.000 0.195 275 E C 2.013 178.623 176.600 0.017 0.000 1.000 275 E CA 1.540 57.951 56.400 0.017 0.000 0.803 275 E CB -0.490 29.219 29.700 0.014 0.000 0.750 275 E HN 0.523 nan 8.360 nan 0.000 0.448 276 L N 0.356 121.588 121.223 0.015 0.000 2.012 276 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 276 L C 2.540 179.421 176.870 0.018 0.000 1.073 276 L CA 1.926 56.773 54.840 0.011 0.000 0.748 276 L CB -0.559 41.509 42.059 0.014 0.000 0.891 276 L HN 0.225 nan 8.230 nan 0.000 0.431 277 E N -0.489 119.725 120.200 0.023 0.000 2.204 277 E HA -0.231 4.117 4.350 -0.002 0.000 0.195 277 E C 2.271 178.894 176.600 0.038 0.000 0.990 277 E CA 0.697 57.114 56.400 0.028 0.000 0.821 277 E CB -0.090 29.625 29.700 0.025 0.000 0.750 277 E HN 0.349 nan 8.360 nan 0.000 0.477 278 R N 0.954 121.477 120.500 0.037 0.000 2.062 278 R HA -0.019 4.320 4.340 -0.002 0.000 0.226 278 R C 2.418 178.757 176.300 0.064 0.000 1.125 278 R CA 0.670 56.797 56.100 0.045 0.000 0.966 278 R CB 0.043 30.366 30.300 0.037 0.000 0.861 278 R HN 0.001 nan 8.270 nan 0.000 0.433 279 R N 0.525 121.059 120.500 0.058 0.000 2.081 279 R HA -0.126 4.212 4.340 -0.002 0.000 0.235 279 R C 1.375 177.743 176.300 0.113 0.000 1.131 279 R CA 1.885 58.032 56.100 0.077 0.000 0.960 279 R CB -0.240 30.081 30.300 0.034 0.000 0.856 279 R HN 0.216 nan 8.270 nan 0.000 0.436 280 D N 0.268 120.710 120.400 0.070 0.000 2.117 280 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 280 D C 1.781 178.177 176.300 0.159 0.000 0.987 280 D CA 1.212 55.258 54.000 0.076 0.000 0.829 280 D CB -0.025 40.789 40.800 0.024 0.000 0.961 280 D HN 0.065 nan 8.370 nan 0.000 0.460 281 K N 0.332 120.804 120.400 0.119 0.000 2.026 281 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 281 K C 2.150 178.836 176.600 0.145 0.000 1.048 281 K CA 1.233 57.590 56.287 0.118 0.000 0.929 281 K CB -0.451 32.093 32.500 0.074 0.000 0.713 281 K HN -0.105 nan 8.250 nan 0.000 0.439 282 S N -0.558 115.231 115.700 0.149 0.000 2.359 282 S HA -0.183 4.285 4.470 -0.002 0.000 0.224 282 S C 1.723 176.450 174.600 0.211 0.000 1.035 282 S CA 1.471 59.760 58.200 0.148 0.000 1.018 282 S CB -0.554 62.744 63.200 0.164 0.000 0.876 282 S HN 0.439 nan 8.310 nan 0.000 0.448 283 F N 2.601 122.649 119.950 0.163 0.000 2.051 283 F HA -0.061 4.465 4.527 -0.002 0.000 0.296 283 F C 2.299 178.199 175.800 0.167 0.000 1.122 283 F CA 1.788 59.935 58.000 0.246 0.000 1.201 283 F CB -0.650 38.459 39.000 0.182 0.000 0.978 283 F HN 0.100 nan 8.300 nan 0.000 0.472 284 R N -0.015 120.863 120.500 0.630 0.000 2.103 284 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 284 R C 2.517 178.873 176.300 0.094 0.000 1.142 284 R CA 1.792 58.165 56.100 0.455 0.000 0.960 284 R CB -0.624 29.942 30.300 0.443 0.000 0.858 284 R HN 0.364 nan 8.270 nan 0.000 0.439 285 R N 1.100 121.622 120.500 0.037 0.000 2.062 285 R HA -0.108 4.230 4.340 -0.002 0.000 0.231 285 R C 2.182 178.372 176.300 -0.183 0.000 1.136 285 R CA 1.192 57.248 56.100 -0.073 0.000 0.948 285 R CB -0.036 30.235 30.300 -0.048 0.000 0.845 285 R HN -0.039 nan 8.270 nan 0.000 0.430 286 K N 0.727 120.966 120.400 -0.269 0.000 1.987 286 K HA -0.165 4.154 4.320 -0.002 0.000 0.216 286 K C 2.111 178.455 176.600 -0.427 0.000 1.051 286 K CA 2.199 58.190 56.287 -0.493 0.000 0.942 286 K CB -0.564 31.311 32.500 -1.042 0.000 0.722 286 K HN 0.371 nan 8.250 nan 0.000 0.444 287 S N 1.175 116.629 115.700 -0.411 0.000 2.402 287 S HA -0.195 4.273 4.470 -0.002 0.000 0.233 287 S C 2.090 176.545 174.600 -0.241 0.000 1.030 287 S CA 1.658 59.677 58.200 -0.302 0.000 1.003 287 S CB -0.761 62.241 63.200 -0.329 0.000 0.813 287 S HN 0.393 nan 8.310 nan 0.000 0.477 288 I N 0.688 121.101 120.570 -0.261 0.000 2.500 288 I HA 0.167 4.335 4.170 -0.002 0.000 0.252 288 I C 2.266 178.236 176.117 -0.245 0.000 1.142 288 I CA 1.467 62.591 61.300 -0.294 0.000 1.451 288 I CB -0.787 37.005 38.000 -0.347 0.000 1.093 288 I HN 0.347 nan 8.210 nan 0.000 0.430 289 E N 0.905 120.975 120.200 -0.216 0.000 2.274 289 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 289 E C 0.924 177.423 176.600 -0.168 0.000 0.996 289 E CA 1.216 57.509 56.400 -0.179 0.000 0.840 289 E CB 0.022 29.619 29.700 -0.172 0.000 0.772 289 E HN 0.599 nan 8.360 nan 0.000 0.491 290 D N 0.035 120.323 120.400 -0.186 0.000 2.324 290 D HA -0.027 4.611 4.640 -0.002 0.000 0.212 290 D C 1.017 177.242 176.300 -0.126 0.000 0.984 290 D CA 0.544 54.457 54.000 -0.144 0.000 0.885 290 D CB 0.294 41.006 40.800 -0.146 0.000 0.996 290 D HN 0.122 nan 8.370 nan 0.000 0.505 291 D N -0.584 119.718 120.400 -0.164 0.000 2.380 291 D HA 0.137 4.776 4.640 -0.002 0.000 0.212 291 D C 1.877 177.983 176.300 -0.323 0.000 1.021 291 D CA 0.323 54.218 54.000 -0.176 0.000 0.884 291 D CB 0.954 41.669 40.800 -0.141 0.000 1.001 291 D HN 0.202 nan 8.370 nan 0.000 0.506 292 L N 0.375 121.364 121.223 -0.389 0.000 2.488 292 L HA 0.081 4.420 4.340 -0.002 0.000 0.186 292 L C 1.868 178.577 176.870 -0.269 0.000 1.124 292 L CA 0.118 54.602 54.840 -0.593 0.000 0.838 292 L CB -0.265 41.448 42.059 -0.577 0.000 1.107 292 L HN -0.271 nan 8.230 nan 0.000 0.494 293 D N 0.776 121.073 120.400 -0.172 0.000 2.218 293 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 293 D C 1.462 177.741 176.300 -0.035 0.000 1.007 293 D CA 1.796 55.748 54.000 -0.080 0.000 0.879 293 D CB 0.154 40.901 40.800 -0.089 0.000 0.918 293 D HN 0.058 nan 8.370 nan 0.000 0.449 294 L N -0.276 120.918 121.223 -0.049 0.000 3.066 294 L HA 0.160 4.499 4.340 -0.002 0.000 0.265 294 L C 0.495 177.372 176.870 0.011 0.000 1.232 294 L CA 0.349 55.181 54.840 -0.013 0.000 1.031 294 L CB 0.654 42.697 42.059 -0.027 0.000 1.379 294 L HN -0.242 nan 8.230 nan 0.000 0.563 295 Q N -2.500 117.315 119.800 0.025 0.000 2.215 295 Q HA 0.279 4.617 4.340 -0.002 0.000 0.257 295 Q C 1.540 177.719 176.000 0.298 0.000 0.792 295 Q CA 0.463 56.317 55.803 0.085 0.000 0.958 295 Q CB 0.162 28.907 28.738 0.012 0.000 1.158 295 Q HN 0.354 nan 8.270 nan 0.000 0.490 296 F N 0.908 120.930 119.950 0.120 0.000 2.219 296 F HA 0.049 4.576 4.527 -0.001 0.000 0.294 296 F C -0.755 175.170 175.800 0.209 0.000 1.086 296 F CA -0.136 58.009 58.000 0.242 0.000 1.330 296 F CB -0.328 38.759 39.000 0.144 0.000 1.047 296 F HN 0.054 nan 8.300 nan 0.000 0.495 297 P HA -0.161 nan 4.420 nan 0.000 0.218 297 P C 1.074 178.447 177.300 0.122 0.000 1.146 297 P CA 1.511 64.706 63.100 0.158 0.000 0.813 297 P CB -0.132 31.625 31.700 0.095 0.000 0.778 298 R N -1.133 119.438 120.500 0.118 0.000 2.055 298 R HA 0.079 4.417 4.340 -0.002 0.000 0.228 298 R C 2.376 178.659 176.300 -0.028 0.000 1.143 298 R CA 1.416 57.543 56.100 0.044 0.000 0.945 298 R CB -0.730 29.592 30.300 0.037 0.000 0.841 298 R HN 0.209 nan 8.270 nan 0.000 0.429 299 M N -0.283 119.269 119.600 -0.080 0.000 2.296 299 M HA -0.084 4.395 4.480 -0.002 0.000 0.265 299 M C 0.503 176.331 176.300 -0.787 0.000 1.064 299 M CA 1.691 56.688 55.300 -0.505 0.000 1.109 299 M CB 0.216 32.333 32.600 -0.806 0.000 1.396 299 M HN 0.106 nan 8.290 nan 0.000 0.430 300 F N -0.691 119.256 119.950 -0.006 0.000 2.825 300 F HA 0.500 5.025 4.527 -0.002 0.000 0.322 300 F C 0.910 176.692 175.800 -0.031 0.000 1.127 300 F CA -0.331 57.654 58.000 -0.025 0.000 1.164 300 F CB -0.253 38.703 39.000 -0.073 0.000 1.101 300 F HN 0.136 nan 8.300 nan 0.000 0.529 301 G N 1.123 109.995 108.800 0.120 0.000 2.731 301 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.686 301 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.686 301 G C 0.375 175.312 174.900 0.062 0.000 1.395 301 G CA -0.229 44.914 45.100 0.072 0.000 0.870 301 G HN 0.207 nan 8.290 nan 0.000 0.591 302 E N 0.646 120.867 120.200 0.036 0.000 2.086 302 E HA -0.133 4.215 4.350 -0.002 0.000 0.200 302 E C 2.147 178.743 176.600 -0.006 0.000 1.012 302 E CA 1.955 58.365 56.400 0.018 0.000 0.812 302 E CB -0.142 29.563 29.700 0.008 0.000 0.743 302 E HN 0.766 nan 8.360 nan 0.000 0.453 303 E N 0.715 120.909 120.200 -0.009 0.000 2.035 303 E HA -0.201 4.147 4.350 -0.002 0.000 0.204 303 E C 1.899 178.463 176.600 -0.060 0.000 1.025 303 E CA 1.760 58.144 56.400 -0.028 0.000 0.835 303 E CB -0.424 29.268 29.700 -0.013 0.000 0.764 303 E HN 0.130 nan 8.360 nan 0.000 0.457 304 V N 0.166 120.041 119.914 -0.064 0.000 2.216 304 V HA -0.294 3.825 4.120 -0.002 0.000 0.242 304 V C 2.362 178.298 176.094 -0.263 0.000 1.042 304 V CA 1.967 64.166 62.300 -0.167 0.000 0.991 304 V CB -1.164 30.569 31.823 -0.150 0.000 0.633 304 V HN 0.313 nan 8.190 nan 0.000 0.449 305 S N 0.594 116.157 115.700 -0.228 0.000 2.427 305 S HA -0.362 4.106 4.470 -0.002 0.000 0.261 305 S C 2.134 176.660 174.600 -0.123 0.000 1.091 305 S CA 2.403 60.493 58.200 -0.184 0.000 1.251 305 S CB -0.885 62.345 63.200 0.050 0.000 1.160 305 S HN 0.607 nan 8.310 nan 0.000 0.436 306 S N 1.519 117.181 115.700 -0.063 0.000 2.393 306 S HA -0.302 4.167 4.470 -0.002 0.000 0.234 306 S C 1.945 176.510 174.600 -0.058 0.000 1.064 306 S CA 2.071 60.243 58.200 -0.047 0.000 1.088 306 S CB -0.541 62.626 63.200 -0.055 0.000 0.939 306 S HN 0.728 nan 8.310 nan 0.000 0.448 307 R N 0.649 121.081 120.500 -0.114 0.000 2.119 307 R HA 0.104 4.443 4.340 -0.002 0.000 0.222 307 R C 1.918 178.145 176.300 -0.121 0.000 1.088 307 R CA 1.090 57.131 56.100 -0.099 0.000 0.984 307 R CB -0.598 29.627 30.300 -0.124 0.000 0.884 307 R HN 0.276 nan 8.270 nan 0.000 0.447 308 V N 1.127 120.870 119.914 -0.286 0.000 2.407 308 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 308 V C 2.301 178.286 176.094 -0.182 0.000 1.041 308 V CA 1.204 63.263 62.300 -0.402 0.000 1.040 308 V CB 0.161 31.396 31.823 -0.979 0.000 0.671 308 V HN 0.182 nan 8.190 nan 0.000 0.455 309 V N -0.257 119.606 119.914 -0.086 0.000 2.809 309 V HA -0.213 3.906 4.120 -0.002 0.000 0.256 309 V C 2.317 178.398 176.094 -0.022 0.000 1.080 309 V CA 1.998 64.293 62.300 -0.009 0.000 1.102 309 V CB -0.831 31.015 31.823 0.040 0.000 0.705 309 V HN 0.686 nan 8.190 nan 0.000 0.475 310 H N 1.050 120.061 119.070 -0.098 0.000 2.326 310 H HA -0.043 4.512 4.556 -0.002 0.000 0.301 310 H C 2.190 177.469 175.328 -0.081 0.000 1.081 310 H CA 1.841 57.840 56.048 -0.082 0.000 1.334 310 H CB -0.231 29.483 29.762 -0.080 0.000 1.385 310 H HN 0.318 nan 8.280 nan 0.000 0.504 311 A N 1.019 123.788 122.820 -0.085 0.000 1.851 311 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 311 A C 2.596 180.094 177.584 -0.143 0.000 1.195 311 A CA 1.936 53.895 52.037 -0.130 0.000 0.622 311 A CB -1.033 17.918 19.000 -0.081 0.000 0.831 311 A HN 0.504 nan 8.150 nan 0.000 0.444 312 I N -0.561 119.946 120.570 -0.105 0.000 2.069 312 I HA -0.328 3.841 4.170 -0.002 0.000 0.237 312 I C 2.474 178.533 176.117 -0.096 0.000 1.053 312 I CA 2.005 63.256 61.300 -0.083 0.000 1.311 312 I CB -0.502 37.421 38.000 -0.127 0.000 1.030 312 I HN 0.292 nan 8.210 nan 0.000 0.398 313 K N 0.247 120.551 120.400 -0.160 0.000 2.228 313 K HA -0.278 4.041 4.320 -0.002 0.000 0.205 313 K C 2.041 178.580 176.600 -0.101 0.000 1.045 313 K CA 1.767 57.973 56.287 -0.135 0.000 0.931 313 K CB -0.175 32.245 32.500 -0.133 0.000 0.727 313 K HN 0.397 nan 8.250 nan 0.000 0.458 314 E N 0.174 120.267 120.200 -0.179 0.000 2.076 314 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 314 E C 1.900 178.410 176.600 -0.149 0.000 0.979 314 E CA 0.728 57.014 56.400 -0.189 0.000 0.807 314 E CB 0.022 29.550 29.700 -0.285 0.000 0.761 314 E HN 0.298 nan 8.360 nan 0.000 0.454 315 A N 0.164 122.878 122.820 -0.176 0.000 1.978 315 A HA -0.140 4.178 4.320 -0.002 0.000 0.220 315 A C 1.725 179.010 177.584 -0.498 0.000 1.170 315 A CA 1.045 52.861 52.037 -0.368 0.000 0.636 315 A CB -0.710 18.031 19.000 -0.431 0.000 0.810 315 A HN 0.389 nan 8.150 nan 0.000 0.448 316 F N -0.492 119.220 119.950 -0.396 0.000 2.797 316 F HA 0.295 4.820 4.527 -0.002 0.000 0.302 316 F C 1.720 177.479 175.800 -0.068 0.000 1.130 316 F CA 0.591 58.485 58.000 -0.176 0.000 1.387 316 F CB 0.142 39.060 39.000 -0.137 0.000 1.107 316 F HN 0.363 nan 8.300 nan 0.000 0.577 317 G N 1.656 110.481 108.800 0.042 0.000 2.295 317 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.287 317 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.287 317 G C -0.196 174.725 174.900 0.036 0.000 1.055 317 G CA 0.301 45.415 45.100 0.023 0.000 0.922 317 G HN 0.485 nan 8.290 nan 0.000 0.503 318 V N 0.000 119.928 119.914 0.024 0.000 2.409 318 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 318 V CA 0.000 62.305 62.300 0.009 0.000 1.235 318 V CB 0.000 31.835 31.823 0.021 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556