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 1sj9_1_C DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.613 174.600 0.021 0.000 1.055 3004 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3004 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3005 D N 0.643 121.065 120.400 0.038 0.000 1.520 3005 D HA 0.074 4.717 4.640 0.006 0.000 0.776 3005 D C 1.157 177.520 176.300 0.105 0.000 0.570 3005 D CA 0.689 54.724 54.000 0.059 0.000 1.290 3005 D CB -0.692 40.136 40.800 0.047 0.000 1.181 3005 D HN 0.729 nan 8.370 nan 0.000 0.425 3006 V N -1.743 118.239 119.914 0.113 0.000 2.252 3006 V HA 0.453 4.576 4.120 0.006 0.000 0.167 3006 V C 1.370 177.676 176.094 0.354 0.000 0.936 3006 V CA 1.145 63.559 62.300 0.190 0.000 1.256 3006 V CB -0.647 31.267 31.823 0.153 0.000 0.759 3006 V HN 0.228 nan 8.190 nan 0.000 0.449 3007 F N -1.029 118.980 119.950 0.098 0.000 1.841 3007 F HA 0.197 4.728 4.527 0.006 0.000 0.238 3007 F C 1.461 177.300 175.800 0.065 0.000 1.275 3007 F CA 0.432 58.448 58.000 0.026 0.000 1.217 3007 F CB -0.073 38.914 39.000 -0.022 0.000 2.077 3007 F HN 0.317 nan 8.300 nan 0.000 0.108 3008 H N 1.005 120.367 119.070 0.486 0.000 2.538 3008 H HA 0.437 4.996 4.556 0.005 0.000 0.286 3008 H C 0.735 176.310 175.328 0.412 0.000 1.035 3008 H CA 0.593 56.927 56.048 0.476 0.000 1.169 3008 H CB 0.194 30.302 29.762 0.578 0.000 1.417 3008 H HN 0.125 nan 8.280 nan 0.000 0.567 3009 L N -1.275 120.109 121.223 0.267 0.000 2.840 3009 L HA 0.312 4.655 4.340 0.006 0.000 0.249 3009 L C 1.767 178.438 176.870 -0.330 0.000 1.119 3009 L CA 0.738 55.577 54.840 -0.002 0.000 0.930 3009 L CB 0.284 42.336 42.059 -0.010 0.000 1.295 3009 L HN 0.382 nan 8.230 nan 0.000 0.534 3010 G N 1.130 109.811 108.800 -0.200 0.000 2.337 3010 G HA2 -0.289 3.674 3.960 0.006 0.000 0.290 3010 G HA3 -0.289 3.674 3.960 0.006 0.000 0.290 3010 G C 0.210 175.043 174.900 -0.111 0.000 1.003 3010 G CA 0.800 45.816 45.100 -0.141 0.000 0.825 3010 G HN 0.276 nan 8.290 nan 0.000 0.509 3011 L N -0.217 120.957 121.223 -0.081 0.000 2.334 3011 L HA 0.587 4.931 4.340 0.006 0.000 0.275 3011 L C 1.761 178.620 176.870 -0.018 0.000 1.036 3011 L CA -0.584 54.225 54.840 -0.052 0.000 0.807 3011 L CB 1.358 43.386 42.059 -0.051 0.000 1.231 3011 L HN 0.326 nan 8.230 nan 0.000 0.438 3012 T N -1.286 113.261 114.554 -0.013 0.000 2.975 3012 T HA 0.086 4.439 4.350 0.006 0.000 0.220 3012 T C 1.028 175.729 174.700 0.002 0.000 1.011 3012 T CA 0.591 62.690 62.100 -0.002 0.000 1.880 3012 T CB 0.159 69.025 68.868 -0.004 0.000 1.348 3012 T HN 0.631 nan 8.240 nan 0.000 0.415 3013 K N -0.722 119.676 120.400 -0.003 0.000 2.570 3013 K HA 0.260 4.583 4.320 0.006 0.000 0.201 3013 K C 1.302 177.898 176.600 -0.007 0.000 1.730 3013 K CA 0.040 56.326 56.287 -0.001 0.000 1.034 3013 K CB 0.431 32.934 32.500 0.005 0.000 1.471 3013 K HN 0.326 nan 8.250 nan 0.000 0.608 3014 N N 0.731 119.425 118.700 -0.010 0.000 2.294 3014 N HA -0.022 4.721 4.740 0.006 0.000 0.186 3014 N C 0.436 175.935 175.510 -0.018 0.000 1.107 3014 N CA 0.095 53.138 53.050 -0.013 0.000 0.884 3014 N CB 0.513 38.994 38.487 -0.011 0.000 1.030 3014 N HN 0.022 nan 8.380 nan 0.000 0.482 3015 D N 0.733 121.120 120.400 -0.022 0.000 2.265 3015 D HA -0.106 4.537 4.640 0.006 0.000 0.208 3015 D C 1.439 177.723 176.300 -0.027 0.000 0.977 3015 D CA 0.973 54.955 54.000 -0.030 0.000 0.871 3015 D CB 0.091 40.869 40.800 -0.036 0.000 0.925 3015 D HN 0.261 nan 8.370 nan 0.000 0.485 3016 L N -0.417 120.791 121.223 -0.024 0.000 2.202 3016 L HA 0.089 4.433 4.340 0.006 0.000 0.205 3016 L C 0.564 177.421 176.870 -0.021 0.000 1.083 3016 L CA 0.298 55.123 54.840 -0.025 0.000 0.790 3016 L CB -0.473 41.567 42.059 -0.031 0.000 0.942 3016 L HN -0.112 nan 8.230 nan 0.000 0.452 3017 Q N 0.058 119.847 119.800 -0.018 0.000 2.460 3017 Q HA -0.187 4.157 4.340 0.006 0.000 0.311 3017 Q C 0.786 176.777 176.000 -0.016 0.000 1.396 3017 Q CA 0.362 56.156 55.803 -0.015 0.000 0.838 3017 Q CB -2.244 26.486 28.738 -0.014 0.000 1.140 3017 Q HN 0.613 nan 8.270 nan 0.000 0.415 3018 G N -1.741 107.049 108.800 -0.017 0.000 2.204 3018 G HA2 -0.105 3.858 3.960 0.006 0.000 0.244 3018 G HA3 -0.105 3.858 3.960 0.006 0.000 0.244 3018 G C 0.069 174.953 174.900 -0.027 0.000 1.062 3018 G CA 0.019 45.108 45.100 -0.019 0.000 0.798 3018 G HN 1.109 nan 8.290 nan 0.000 0.496 3019 A N -0.347 122.452 122.820 -0.035 0.000 2.320 3019 A HA 0.734 5.057 4.320 0.006 0.000 0.287 3019 A C 0.981 178.523 177.584 -0.070 0.000 1.181 3019 A CA 0.190 52.196 52.037 -0.052 0.000 0.831 3019 A CB 0.508 19.474 19.000 -0.056 0.000 1.102 3019 A HN 0.506 nan 8.150 nan 0.000 0.513 3020 Q N 1.343 121.095 119.800 -0.081 0.000 2.211 3020 Q HA 0.176 4.519 4.340 0.006 0.000 0.242 3020 Q C -0.413 175.495 176.000 -0.155 0.000 0.825 3020 Q CA -0.188 55.559 55.803 -0.094 0.000 0.951 3020 Q CB 0.584 29.290 28.738 -0.054 0.000 1.130 3020 Q HN 0.631 nan 8.270 nan 0.000 0.496 3021 L N 0.390 121.516 121.223 -0.162 0.000 2.322 3021 L HA 0.819 5.163 4.340 0.006 0.000 0.269 3021 L C -1.678 175.035 176.870 -0.262 0.000 1.012 3021 L CA -0.728 53.991 54.840 -0.201 0.000 0.815 3021 L CB 1.966 43.956 42.059 -0.115 0.000 1.295 3021 L HN -0.028 nan 8.230 nan 0.000 0.438 3022 A N 4.352 126.986 122.820 -0.310 0.000 2.485 3022 A HA 0.549 4.872 4.320 0.006 0.000 0.285 3022 A C -1.082 176.411 177.584 -0.150 0.000 1.045 3022 A CA -0.333 51.541 52.037 -0.271 0.000 0.792 3022 A CB 0.471 19.193 19.000 -0.464 0.000 1.307 3022 A HN 0.617 nan 8.150 nan 0.000 0.406 3023 I N 3.844 124.369 120.570 -0.075 0.000 2.243 3023 I HA 0.176 4.350 4.170 0.006 0.000 0.297 3023 I C 0.281 176.396 176.117 -0.003 0.000 1.161 3023 I CA -0.406 60.876 61.300 -0.031 0.000 1.298 3023 I CB 0.601 38.584 38.000 -0.029 0.000 1.475 3023 I HN 0.484 nan 8.210 nan 0.000 0.561 3024 V N 5.998 125.929 119.914 0.029 0.000 2.408 3024 V HA 0.572 4.695 4.120 0.006 0.000 0.267 3024 V C -2.420 173.708 176.094 0.057 0.000 1.047 3024 V CA -1.545 60.791 62.300 0.061 0.000 0.937 3024 V CB 0.533 32.429 31.823 0.121 0.000 0.999 3024 V HN 0.386 nan 8.190 nan 0.000 0.472 3025 P HA 0.470 nan 4.420 nan 0.000 0.290 3025 P C 0.582 177.918 177.300 0.059 0.000 1.302 3025 P CA -0.255 62.870 63.100 0.040 0.000 0.893 3025 P CB 2.475 34.185 31.700 0.016 0.000 1.272 3026 G N 0.731 109.561 108.800 0.050 0.000 2.699 3026 G HA2 -0.056 3.908 3.960 0.006 0.000 0.214 3026 G HA3 -0.056 3.908 3.960 0.006 0.000 0.214 3026 G C -0.479 174.455 174.900 0.057 0.000 1.350 3026 G CA 0.261 45.395 45.100 0.057 0.000 0.873 3026 G HN 0.621 nan 8.290 nan 0.000 0.570 3027 D N 1.997 122.417 120.400 0.035 0.000 2.488 3027 D HA 0.163 4.806 4.640 0.006 0.000 0.238 3027 D C -1.750 174.570 176.300 0.035 0.000 1.138 3027 D CA -1.320 52.696 54.000 0.027 0.000 0.873 3027 D CB 0.740 41.545 40.800 0.010 0.000 1.183 3027 D HN 0.169 nan 8.370 nan 0.000 0.458 3028 P HA -0.076 nan 4.420 nan 0.000 0.245 3028 P C 0.681 178.000 177.300 0.033 0.000 1.212 3028 P CA 0.473 63.611 63.100 0.063 0.000 0.774 3028 P CB 0.070 31.828 31.700 0.097 0.000 0.999 3029 E N 0.119 120.327 120.200 0.014 0.000 2.274 3029 E HA -0.133 4.221 4.350 0.006 0.000 0.194 3029 E C 1.806 178.384 176.600 -0.038 0.000 0.996 3029 E CA 0.573 56.971 56.400 -0.003 0.000 0.840 3029 E CB -0.275 29.423 29.700 -0.003 0.000 0.772 3029 E HN 0.033 nan 8.360 nan 0.000 0.491 3030 R N 0.560 121.036 120.500 -0.041 0.000 2.112 3030 R HA 0.115 4.458 4.340 0.006 0.000 0.216 3030 R C 2.252 178.476 176.300 -0.128 0.000 1.080 3030 R CA 0.619 56.677 56.100 -0.069 0.000 0.996 3030 R CB -0.547 29.730 30.300 -0.038 0.000 0.902 3030 R HN 0.047 nan 8.270 nan 0.000 0.449 3031 V N 2.172 122.019 119.914 -0.112 0.000 2.363 3031 V HA -0.344 3.779 4.120 0.006 0.000 0.254 3031 V C 2.182 177.978 176.094 -0.497 0.000 1.074 3031 V CA 2.421 64.614 62.300 -0.178 0.000 1.069 3031 V CB -0.560 31.241 31.823 -0.038 0.000 0.659 3031 V HN 0.551 nan 8.190 nan 0.000 0.455 3032 E N 1.233 121.084 120.200 -0.583 0.000 2.076 3032 E HA -0.218 4.135 4.350 0.006 0.000 0.190 3032 E C 2.096 178.271 176.600 -0.709 0.000 0.979 3032 E CA 1.160 56.930 56.400 -1.051 0.000 0.807 3032 E CB -0.402 28.954 29.700 -0.573 0.000 0.761 3032 E HN 0.686 nan 8.360 nan 0.000 0.454 3033 K N 0.944 121.122 120.400 -0.370 0.000 2.288 3033 K HA -0.019 4.304 4.320 0.006 0.000 0.201 3033 K C 2.131 178.607 176.600 -0.207 0.000 1.048 3033 K CA 0.987 57.132 56.287 -0.237 0.000 0.956 3033 K CB -0.203 32.214 32.500 -0.138 0.000 0.746 3033 K HN 0.265 nan 8.250 nan 0.000 0.461 3034 I N 1.967 122.403 120.570 -0.222 0.000 2.252 3034 I HA -0.204 3.969 4.170 0.006 0.000 0.245 3034 I C 2.545 178.567 176.117 -0.159 0.000 1.102 3034 I CA 1.200 62.407 61.300 -0.154 0.000 1.385 3034 I CB -0.304 37.620 38.000 -0.127 0.000 1.064 3034 I HN 0.218 nan 8.210 nan 0.000 0.414 3035 A N 0.445 123.113 122.820 -0.254 0.000 2.119 3035 A HA 0.079 4.403 4.320 0.006 0.000 0.216 3035 A C 2.396 179.902 177.584 -0.131 0.000 1.152 3035 A CA 1.159 53.090 52.037 -0.176 0.000 0.708 3035 A CB -0.486 18.399 19.000 -0.191 0.000 0.805 3035 A HN 0.405 nan 8.150 nan 0.000 0.460 3036 A N -0.692 122.016 122.820 -0.186 0.000 2.121 3036 A HA 0.102 4.425 4.320 0.006 0.000 0.218 3036 A C 1.832 179.381 177.584 -0.057 0.000 1.154 3036 A CA 0.902 52.878 52.037 -0.102 0.000 0.679 3036 A CB -0.277 18.654 19.000 -0.115 0.000 0.795 3036 A HN 0.392 nan 8.150 nan 0.000 0.458 3037 L N -1.184 120.000 121.223 -0.065 0.000 2.341 3037 L HA 0.103 4.447 4.340 0.006 0.000 0.214 3037 L C 1.517 178.370 176.870 -0.027 0.000 1.115 3037 L CA 0.940 55.754 54.840 -0.044 0.000 0.820 3037 L CB -0.736 41.294 42.059 -0.049 0.000 0.944 3037 L HN 0.489 nan 8.230 nan 0.000 0.452 3038 M N -0.651 118.937 119.600 -0.021 0.000 2.365 3038 M HA 0.204 4.687 4.480 0.006 0.000 0.222 3038 M C -0.265 176.041 176.300 0.011 0.000 0.878 3038 M CA -0.628 54.669 55.300 -0.005 0.000 1.637 3038 M CB 0.430 33.030 32.600 0.000 0.000 1.178 3038 M HN -0.078 nan 8.290 nan 0.000 0.828 3039 D N -1.025 119.388 120.400 0.022 0.000 2.419 3039 D HA 0.280 4.924 4.640 0.006 0.000 0.234 3039 D C -1.007 175.322 176.300 0.049 0.000 1.014 3039 D CA -0.679 53.339 54.000 0.030 0.000 0.919 3039 D CB 1.083 41.893 40.800 0.018 0.000 1.366 3039 D HN 0.560 nan 8.370 nan 0.000 0.490 3040 K N -0.399 120.032 120.400 0.052 0.000 3.078 3040 K HA -0.145 4.179 4.320 0.006 0.000 0.261 3040 K C -1.917 174.733 176.600 0.083 0.000 0.947 3040 K CA 0.535 56.855 56.287 0.056 0.000 0.702 3040 K CB -1.645 30.875 32.500 0.032 0.000 1.318 3040 K HN 0.563 nan 8.250 nan 0.000 0.473 3041 P HA 0.209 nan 4.420 nan 0.000 0.285 3041 P C -0.111 177.261 177.300 0.121 0.000 1.282 3041 P CA -0.249 63.004 63.100 0.256 0.000 0.778 3041 P CB 0.777 32.790 31.700 0.522 0.000 1.222 3042 V N -1.056 118.852 119.914 -0.010 0.000 2.881 3042 V HA 0.074 4.197 4.120 0.006 0.000 0.275 3042 V C -0.168 175.378 176.094 -0.913 0.000 1.518 3042 V CA -0.757 61.303 62.300 -0.402 0.000 0.936 3042 V CB 1.841 33.546 31.823 -0.198 0.000 1.165 3042 V HN 0.549 nan 8.190 nan 0.000 0.447 3043 K N 5.262 124.844 120.400 -1.364 0.000 2.095 3043 K HA 0.292 4.615 4.320 0.006 0.000 0.258 3043 K C 1.038 177.273 176.600 -0.608 0.000 1.120 3043 K CA -0.123 55.295 56.287 -1.449 0.000 1.026 3043 K CB -0.000 31.923 32.500 -0.961 0.000 1.256 3043 K HN 0.640 nan 8.250 nan 0.000 0.360 3044 L N 1.906 122.872 121.223 -0.427 0.000 1.934 3044 L HA -0.211 4.133 4.340 0.006 0.000 0.227 3044 L C 1.262 178.043 176.870 -0.147 0.000 1.084 3044 L CA 1.761 56.480 54.840 -0.201 0.000 0.790 3044 L CB -0.448 41.546 42.059 -0.108 0.000 0.896 3044 L HN 0.678 nan 8.230 nan 0.000 0.437 3045 A N -2.007 120.751 122.820 -0.103 0.000 2.681 3045 A HA 0.630 4.953 4.320 0.006 0.000 0.278 3045 A C -0.580 177.018 177.584 0.024 0.000 1.272 3045 A CA 0.294 52.295 52.037 -0.059 0.000 0.750 3045 A CB 1.750 20.630 19.000 -0.200 0.000 1.351 3045 A HN 0.128 nan 8.150 nan 0.000 0.514 3046 S N -1.367 114.395 115.700 0.103 0.000 2.742 3046 S HA 0.260 4.733 4.470 0.006 0.000 0.159 3046 S C -0.387 174.404 174.600 0.319 0.000 0.676 3046 S CA -0.248 58.062 58.200 0.184 0.000 0.897 3046 S CB -0.949 62.348 63.200 0.161 0.000 1.530 3046 S HN 0.775 nan 8.310 nan 0.000 0.465 3047 H N 1.740 120.888 119.070 0.130 0.000 2.279 3047 H HA 0.263 4.823 4.556 0.005 0.000 0.327 3047 H C 2.093 177.447 175.328 0.043 0.000 1.122 3047 H CA 0.500 56.603 56.048 0.093 0.000 1.618 3047 H CB 0.129 29.969 29.762 0.130 0.000 1.495 3047 H HN 0.470 nan 8.280 nan 0.000 0.592 3048 R N 0.783 121.372 120.500 0.148 0.000 2.023 3048 R HA -0.015 4.329 4.340 0.006 0.000 0.217 3048 R C 0.949 177.189 176.300 -0.100 0.000 1.255 3048 R CA 1.540 57.622 56.100 -0.029 0.000 0.981 3048 R CB 0.140 30.363 30.300 -0.128 0.000 0.853 3048 R HN 0.153 nan 8.270 nan 0.000 0.463 3049 E N -1.167 118.858 120.200 -0.292 0.000 2.759 3049 E HA 0.280 4.634 4.350 0.006 0.000 0.220 3049 E C -1.138 175.415 176.600 -0.078 0.000 0.974 3049 E CA -0.131 56.147 56.400 -0.203 0.000 1.148 3049 E CB 0.328 29.869 29.700 -0.265 0.000 1.059 3049 E HN 0.235 nan 8.360 nan 0.000 0.493 3050 F N 1.208 121.215 119.950 0.095 0.000 2.359 3050 F HA 0.299 4.829 4.527 0.006 0.000 0.355 3050 F C 0.011 175.858 175.800 0.077 0.000 1.132 3050 F CA -0.680 57.368 58.000 0.081 0.000 1.246 3050 F CB 0.984 40.034 39.000 0.083 0.000 1.569 3050 F HN -0.237 nan 8.300 nan 0.000 0.561 3051 T N 1.358 116.080 114.554 0.280 0.000 2.738 3051 T HA 0.252 4.605 4.350 0.006 0.000 0.298 3051 T C 0.012 174.862 174.700 0.251 0.000 0.962 3051 T CA -0.625 61.616 62.100 0.236 0.000 0.972 3051 T CB 0.685 69.687 68.868 0.223 0.000 0.928 3051 T HN 0.434 nan 8.240 nan 0.000 0.474 3052 S N 2.449 118.276 115.700 0.212 0.000 2.501 3052 S HA 0.762 5.235 4.470 0.006 0.000 0.301 3052 S C -1.148 173.606 174.600 0.256 0.000 1.096 3052 S CA -1.034 57.288 58.200 0.203 0.000 1.063 3052 S CB 1.405 64.652 63.200 0.079 0.000 1.042 3052 S HN 0.654 nan 8.310 nan 0.000 0.494 3053 W N 0.866 122.163 121.300 -0.005 0.000 3.307 3053 W HA 0.745 5.408 4.660 0.005 0.000 0.325 3053 W C 0.178 176.686 176.519 -0.020 0.000 1.255 3053 W CA -0.804 56.537 57.345 -0.008 0.000 1.006 3053 W CB 1.003 30.461 29.460 -0.003 0.000 1.608 3053 W HN 0.561 nan 8.180 nan 0.000 0.620 3054 R N 1.162 121.791 120.500 0.216 0.000 2.518 3054 R HA 0.647 4.990 4.340 0.006 0.000 0.287 3054 R C -1.601 174.774 176.300 0.125 0.000 1.135 3054 R CA -0.330 55.832 56.100 0.103 0.000 0.967 3054 R CB 0.975 31.284 30.300 0.015 0.000 1.212 3054 R HN 0.558 nan 8.270 nan 0.000 0.422 3055 A N 3.156 126.037 122.820 0.102 0.000 2.430 3055 A HA 0.825 5.148 4.320 0.006 0.000 0.300 3055 A C -0.745 176.862 177.584 0.038 0.000 1.124 3055 A CA -0.652 51.436 52.037 0.085 0.000 0.766 3055 A CB 1.454 20.509 19.000 0.092 0.000 1.328 3055 A HN 0.603 nan 8.150 nan 0.000 0.424 3056 E N -0.215 120.002 120.200 0.029 0.000 2.405 3056 E HA 0.751 5.104 4.350 0.006 0.000 0.249 3056 E C -1.265 175.339 176.600 0.005 0.000 1.028 3056 E CA -0.707 55.700 56.400 0.011 0.000 0.897 3056 E CB 1.628 31.333 29.700 0.010 0.000 1.262 3056 E HN 0.439 nan 8.360 nan 0.000 0.442 3057 L N 1.473 122.695 121.223 -0.002 0.000 3.481 3057 L HA 0.060 4.403 4.340 0.006 0.000 0.267 3057 L C -1.446 175.418 176.870 -0.009 0.000 0.972 3057 L CA -0.061 54.775 54.840 -0.007 0.000 1.150 3057 L CB 0.990 43.043 42.059 -0.011 0.000 1.902 3057 L HN 0.560 nan 8.230 nan 0.000 0.561 3058 D N 3.404 123.799 120.400 -0.008 0.000 2.837 3058 D HA -0.112 4.531 4.640 0.006 0.000 0.230 3058 D C 1.223 177.518 176.300 -0.008 0.000 1.152 3058 D CA 2.361 56.355 54.000 -0.009 0.000 0.736 3058 D CB -0.875 39.918 40.800 -0.012 0.000 1.084 3058 D HN 1.294 nan 8.370 nan 0.000 0.429 3059 G N -2.013 106.784 108.800 -0.006 0.000 2.176 3059 G HA2 -0.349 3.614 3.960 0.006 0.000 0.253 3059 G HA3 -0.349 3.614 3.960 0.006 0.000 0.253 3059 G C 0.488 175.384 174.900 -0.007 0.000 0.979 3059 G CA 0.625 45.721 45.100 -0.005 0.000 0.641 3059 G HN 0.340 nan 8.290 nan 0.000 0.530 3060 K N 0.181 120.575 120.400 -0.009 0.000 2.132 3060 K HA 0.848 5.171 4.320 0.006 0.000 0.241 3060 K C 0.171 176.764 176.600 -0.011 0.000 1.000 3060 K CA -0.039 56.241 56.287 -0.012 0.000 0.911 3060 K CB 1.496 33.986 32.500 -0.017 0.000 1.093 3060 K HN 0.832 nan 8.250 nan 0.000 0.460 3061 A N 0.828 123.638 122.820 -0.016 0.000 2.310 3061 A HA 0.524 4.847 4.320 0.006 0.000 0.304 3061 A C -1.036 176.531 177.584 -0.027 0.000 1.231 3061 A CA -0.690 51.337 52.037 -0.016 0.000 0.799 3061 A CB 0.795 19.786 19.000 -0.016 0.000 1.162 3061 A HN 0.354 nan 8.150 nan 0.000 0.486 3062 V N 5.044 124.944 119.914 -0.024 0.000 2.962 3062 V HA 0.823 4.947 4.120 0.006 0.000 0.313 3062 V C -1.139 174.941 176.094 -0.024 0.000 1.099 3062 V CA -0.837 61.438 62.300 -0.042 0.000 0.971 3062 V CB 1.841 33.637 31.823 -0.046 0.000 1.028 3062 V HN 1.025 nan 8.190 nan 0.000 0.430 3063 I N 5.541 126.085 120.570 -0.044 0.000 2.603 3063 I HA 0.675 4.849 4.170 0.006 0.000 0.300 3063 I C -1.427 174.685 176.117 -0.010 0.000 1.017 3063 I CA -0.637 60.659 61.300 -0.006 0.000 1.098 3063 I CB 2.229 40.220 38.000 -0.015 0.000 1.279 3063 I HN 0.454 nan 8.210 nan 0.000 0.437 3064 V N 6.840 126.784 119.914 0.050 0.000 2.313 3064 V HA 0.298 4.422 4.120 0.006 0.000 0.278 3064 V C -0.130 176.009 176.094 0.075 0.000 1.017 3064 V CA -0.406 61.915 62.300 0.035 0.000 0.823 3064 V CB 0.897 32.728 31.823 0.014 0.000 1.010 3064 V HN 0.858 nan 8.190 nan 0.000 0.443 3065 C N 4.702 124.032 119.300 0.050 0.000 2.417 3065 C HA 0.729 5.192 4.460 0.006 0.000 0.324 3065 C C 0.766 175.813 174.990 0.095 0.000 1.240 3065 C CA -0.332 58.734 59.018 0.080 0.000 1.632 3065 C CB 1.419 29.180 27.740 0.035 0.000 2.241 3065 C HN 0.876 nan 8.230 nan 0.000 0.499 3066 S N 2.465 118.252 115.700 0.145 0.000 2.565 3066 S HA 0.373 4.846 4.470 0.006 0.000 0.274 3066 S C 1.217 175.965 174.600 0.247 0.000 1.309 3066 S CA 0.398 58.697 58.200 0.165 0.000 1.043 3066 S CB 1.093 64.391 63.200 0.164 0.000 0.939 3066 S HN 0.989 nan 8.310 nan 0.000 0.504 3067 T N 1.593 116.275 114.554 0.214 0.000 3.034 3067 T HA 0.516 4.869 4.350 0.006 0.000 0.248 3067 T C 1.162 176.081 174.700 0.364 0.000 1.040 3067 T CA 0.559 62.818 62.100 0.266 0.000 1.107 3067 T CB -0.817 68.131 68.868 0.134 0.000 0.932 3067 T HN 1.762 nan 8.240 nan 0.000 0.474 3068 G N 1.573 110.494 108.800 0.202 0.000 2.730 3068 G HA2 -0.056 3.908 3.960 0.006 0.000 0.686 3068 G HA3 -0.056 3.908 3.960 0.006 0.000 0.686 3068 G C -0.465 174.487 174.900 0.086 0.000 1.343 3068 G CA -0.674 44.496 45.100 0.116 0.000 0.826 3068 G HN 0.702 nan 8.290 nan 0.000 0.582 3069 I N 1.807 122.404 120.570 0.045 0.000 2.932 3069 I HA 0.310 4.483 4.170 0.006 0.000 0.295 3069 I C 1.725 177.871 176.117 0.049 0.000 1.227 3069 I CA 1.430 62.754 61.300 0.039 0.000 1.429 3069 I CB -0.178 37.832 38.000 0.017 0.000 1.339 3069 I HN 2.121 nan 8.210 nan 0.000 0.589 3070 G N 3.911 112.740 108.800 0.049 0.000 3.147 3070 G HA2 -0.193 3.770 3.960 0.006 0.000 0.605 3070 G HA3 -0.193 3.770 3.960 0.006 0.000 0.605 3070 G C 0.894 175.826 174.900 0.053 0.000 1.632 3070 G CA -0.188 44.940 45.100 0.048 0.000 1.148 3070 G HN 1.164 nan 8.290 nan 0.000 0.587 3071 G N 0.542 109.371 108.800 0.050 0.000 2.443 3071 G HA2 0.095 4.059 3.960 0.006 0.000 0.219 3071 G HA3 0.095 4.059 3.960 0.006 0.000 0.219 3071 G C 0.095 175.026 174.900 0.052 0.000 1.131 3071 G CA 1.567 46.699 45.100 0.053 0.000 0.775 3071 G HN 0.664 nan 8.290 nan 0.000 0.547 3072 P HA -0.159 nan 4.420 nan 0.000 0.217 3072 P C 2.282 179.602 177.300 0.035 0.000 1.148 3072 P CA 2.160 65.263 63.100 0.004 0.000 0.834 3072 P CB 0.011 31.706 31.700 -0.009 0.000 0.783 3073 S N -2.971 112.774 115.700 0.075 0.000 2.398 3073 S HA -0.058 4.416 4.470 0.006 0.000 0.220 3073 S C 1.940 176.664 174.600 0.206 0.000 1.046 3073 S CA 1.256 59.560 58.200 0.174 0.000 0.953 3073 S CB -1.733 61.561 63.200 0.156 0.000 0.856 3073 S HN 0.014 nan 8.310 nan 0.000 0.506 3074 T N 3.662 118.294 114.554 0.130 0.000 2.624 3074 T HA -0.212 4.142 4.350 0.006 0.000 0.266 3074 T C 2.222 176.907 174.700 -0.025 0.000 1.050 3074 T CA 2.532 64.668 62.100 0.060 0.000 1.163 3074 T CB -1.177 67.709 68.868 0.029 0.000 0.861 3074 T HN 0.756 nan 8.240 nan 0.000 0.443 3075 S N 1.636 117.335 115.700 -0.002 0.000 2.400 3075 S HA -0.092 4.381 4.470 0.006 0.000 0.232 3075 S C 2.012 176.576 174.600 -0.060 0.000 1.025 3075 S CA 0.846 59.033 58.200 -0.023 0.000 0.993 3075 S CB -0.607 62.697 63.200 0.173 0.000 0.808 3075 S HN 0.335 nan 8.310 nan 0.000 0.478 3076 I N 3.088 123.628 120.570 -0.049 0.000 2.127 3076 I HA -0.159 4.015 4.170 0.006 0.000 0.241 3076 I C 3.026 178.976 176.117 -0.278 0.000 1.075 3076 I CA 1.306 62.528 61.300 -0.130 0.000 1.334 3076 I CB -2.085 35.882 38.000 -0.056 0.000 1.040 3076 I HN 0.376 nan 8.210 nan 0.000 0.405 3077 A N 0.957 123.498 122.820 -0.464 0.000 1.851 3077 A HA -0.173 4.150 4.320 0.006 0.000 0.216 3077 A C 2.549 180.022 177.584 -0.185 0.000 1.195 3077 A CA 2.412 54.134 52.037 -0.525 0.000 0.622 3077 A CB -1.190 17.517 19.000 -0.489 0.000 0.831 3077 A HN 0.242 nan 8.150 nan 0.000 0.444 3078 V N 0.112 119.909 119.914 -0.196 0.000 2.324 3078 V HA -0.310 3.813 4.120 0.006 0.000 0.250 3078 V C 2.528 178.481 176.094 -0.236 0.000 1.060 3078 V CA 2.643 64.720 62.300 -0.372 0.000 1.042 3078 V CB -0.921 30.538 31.823 -0.607 0.000 0.650 3078 V HN 0.757 nan 8.190 nan 0.000 0.450 3079 E N 0.811 120.909 120.200 -0.170 0.000 2.000 3079 E HA -0.254 4.100 4.350 0.006 0.000 0.199 3079 E C 2.166 178.757 176.600 -0.015 0.000 1.011 3079 E CA 2.097 58.450 56.400 -0.078 0.000 0.836 3079 E CB -0.346 29.334 29.700 -0.034 0.000 0.778 3079 E HN 0.666 nan 8.360 nan 0.000 0.462 3080 E N -0.243 119.947 120.200 -0.015 0.000 2.204 3080 E HA -0.169 4.185 4.350 0.006 0.000 0.195 3080 E C 2.208 178.833 176.600 0.042 0.000 0.990 3080 E CA 0.919 57.336 56.400 0.028 0.000 0.821 3080 E CB -0.084 29.642 29.700 0.042 0.000 0.750 3080 E HN 0.309 nan 8.360 nan 0.000 0.477 3081 L N 0.219 121.480 121.223 0.064 0.000 2.068 3081 L HA -0.048 4.295 4.340 0.006 0.000 0.204 3081 L C 2.539 179.514 176.870 0.174 0.000 1.076 3081 L CA 0.829 55.734 54.840 0.108 0.000 0.753 3081 L CB -0.367 41.811 42.059 0.197 0.000 0.910 3081 L HN 0.107 nan 8.230 nan 0.000 0.439 3082 A N -0.024 123.001 122.820 0.342 0.000 2.070 3082 A HA -0.224 4.099 4.320 0.006 0.000 0.220 3082 A C 2.073 179.734 177.584 0.128 0.000 1.159 3082 A CA 1.486 53.712 52.037 0.315 0.000 0.656 3082 A CB -0.418 18.717 19.000 0.225 0.000 0.800 3082 A HN 0.610 nan 8.150 nan 0.000 0.453 3083 Q N -0.632 119.220 119.800 0.086 0.000 2.408 3083 Q HA 0.294 4.638 4.340 0.006 0.000 0.205 3083 Q C 1.435 177.463 176.000 0.046 0.000 0.919 3083 Q CA 0.229 56.066 55.803 0.057 0.000 0.932 3083 Q CB -0.033 28.736 28.738 0.051 0.000 1.058 3083 Q HN 0.578 nan 8.270 nan 0.000 0.517 3084 L N -0.578 120.670 121.223 0.042 0.000 2.509 3084 L HA 0.176 4.519 4.340 0.006 0.000 0.222 3084 L C 1.213 178.089 176.870 0.010 0.000 1.123 3084 L CA 0.984 55.837 54.840 0.022 0.000 0.856 3084 L CB 0.242 42.307 42.059 0.011 0.000 0.985 3084 L HN 0.550 nan 8.230 nan 0.000 0.456 3085 G N -0.254 108.556 108.800 0.017 0.000 3.211 3085 G HA2 -0.154 3.810 3.960 0.006 0.000 0.202 3085 G HA3 -0.154 3.810 3.960 0.006 0.000 0.202 3085 G C 0.114 175.007 174.900 -0.012 0.000 1.035 3085 G CA -0.622 44.479 45.100 0.003 0.000 0.846 3085 G HN 0.055 nan 8.290 nan 0.000 0.464 3086 I N 2.003 122.536 120.570 -0.062 0.000 2.821 3086 I HA 0.217 4.390 4.170 0.006 0.000 0.294 3086 I C 1.497 177.608 176.117 -0.011 0.000 1.210 3086 I CA 0.938 62.129 61.300 -0.182 0.000 1.430 3086 I CB 0.695 38.335 38.000 -0.601 0.000 1.356 3086 I HN 0.249 nan 8.210 nan 0.000 0.563 3087 R N 2.839 123.328 120.500 -0.018 0.000 2.535 3087 R HA 0.276 4.620 4.340 0.006 0.000 0.323 3087 R C -0.494 175.875 176.300 0.115 0.000 0.979 3087 R CA -0.037 56.124 56.100 0.101 0.000 1.120 3087 R CB 0.492 30.824 30.300 0.054 0.000 1.306 3087 R HN 0.598 nan 8.270 nan 0.000 0.540 3088 T N 0.602 115.166 114.554 0.016 0.000 3.031 3088 T HA 0.391 4.744 4.350 0.006 0.000 0.305 3088 T C -1.297 173.367 174.700 -0.060 0.000 0.985 3088 T CA -0.418 61.706 62.100 0.040 0.000 1.008 3088 T CB 1.029 69.880 68.868 -0.029 0.000 1.005 3088 T HN -0.083 nan 8.240 nan 0.000 0.444 3089 F N 3.515 123.446 119.950 -0.030 0.000 2.325 3089 F HA 0.448 4.978 4.527 0.006 0.000 0.369 3089 F C -0.210 175.573 175.800 -0.027 0.000 1.095 3089 F CA -1.205 56.775 58.000 -0.034 0.000 1.082 3089 F CB 1.067 40.038 39.000 -0.048 0.000 1.289 3089 F HN 0.190 nan 8.300 nan 0.000 0.462 3090 L N 4.286 125.550 121.223 0.068 0.000 2.255 3090 L HA 0.396 4.739 4.340 0.006 0.000 0.289 3090 L C 0.101 177.002 176.870 0.050 0.000 1.046 3090 L CA -0.426 54.440 54.840 0.044 0.000 0.816 3090 L CB 0.866 42.925 42.059 0.000 0.000 1.197 3090 L HN 0.502 nan 8.230 nan 0.000 0.427 3091 R N 4.678 125.212 120.500 0.057 0.000 2.312 3091 R HA 0.535 4.878 4.340 0.006 0.000 0.311 3091 R C -1.011 175.307 176.300 0.031 0.000 1.004 3091 R CA -0.238 55.892 56.100 0.050 0.000 0.902 3091 R CB 0.772 31.103 30.300 0.052 0.000 1.073 3091 R HN 0.476 nan 8.270 nan 0.000 0.457 3092 I N 3.964 124.550 120.570 0.027 0.000 2.478 3092 I HA 0.695 4.869 4.170 0.006 0.000 0.287 3092 I C -0.858 175.272 176.117 0.021 0.000 1.042 3092 I CA -0.085 61.226 61.300 0.019 0.000 1.067 3092 I CB 1.326 39.331 38.000 0.009 0.000 1.233 3092 I HN 0.794 nan 8.210 nan 0.000 0.431 3093 G N 4.826 113.639 108.800 0.022 0.000 2.721 3093 G HA2 0.659 4.622 3.960 0.006 0.000 0.296 3093 G HA3 0.659 4.622 3.960 0.006 0.000 0.296 3093 G C -0.767 174.146 174.900 0.022 0.000 1.383 3093 G CA -0.275 44.840 45.100 0.024 0.000 0.788 3093 G HN 0.594 nan 8.290 nan 0.000 0.500 3094 T N -2.760 111.809 114.554 0.025 0.000 2.880 3094 T HA 0.813 5.166 4.350 0.006 0.000 0.279 3094 T C 0.174 174.893 174.700 0.032 0.000 0.990 3094 T CA 0.007 62.121 62.100 0.023 0.000 0.938 3094 T CB 1.850 70.732 68.868 0.023 0.000 1.206 3094 T HN 1.507 nan 8.240 nan 0.000 0.573 3095 T N -2.187 112.385 114.554 0.029 0.000 2.672 3095 T HA 0.511 4.864 4.350 0.006 0.000 0.302 3095 T C -1.649 173.063 174.700 0.020 0.000 1.863 3095 T CA -0.261 61.860 62.100 0.034 0.000 0.979 3095 T CB 0.547 69.428 68.868 0.022 0.000 1.905 3095 T HN 1.362 nan 8.240 nan 0.000 0.507 3096 G N 0.815 109.628 108.800 0.022 0.000 2.683 3096 G HA2 0.761 4.724 3.960 0.006 0.000 0.299 3096 G HA3 0.761 4.724 3.960 0.006 0.000 0.299 3096 G C -0.240 174.658 174.900 -0.003 0.000 1.432 3096 G CA 0.128 45.233 45.100 0.009 0.000 0.978 3096 G HN 0.999 nan 8.290 nan 0.000 0.513 3097 A N 1.820 124.614 122.820 -0.044 0.000 2.304 3097 A HA 0.637 4.960 4.320 0.006 0.000 0.271 3097 A C 1.324 178.878 177.584 -0.049 0.000 1.091 3097 A CA -0.441 51.548 52.037 -0.080 0.000 0.812 3097 A CB 0.397 19.310 19.000 -0.144 0.000 1.056 3097 A HN 1.216 nan 8.150 nan 0.000 0.489 3098 I N -2.610 117.917 120.570 -0.073 0.000 3.645 3098 I HA 0.134 4.307 4.170 0.006 0.000 0.300 3098 I C 0.160 176.284 176.117 0.012 0.000 1.260 3098 I CA -0.013 61.272 61.300 -0.025 0.000 1.365 3098 I CB -0.083 37.867 38.000 -0.084 0.000 1.077 3098 I HN 0.394 nan 8.210 nan 0.000 0.439 3099 Q N 2.223 122.033 119.800 0.016 0.000 2.274 3099 Q HA 0.278 4.622 4.340 0.006 0.000 0.256 3099 Q C -1.831 174.227 176.000 0.096 0.000 0.927 3099 Q CA -1.733 54.133 55.803 0.105 0.000 0.939 3099 Q CB 1.659 30.546 28.738 0.248 0.000 1.201 3099 Q HN 0.037 nan 8.270 nan 0.000 0.426 3100 P HA -0.205 nan 4.420 nan 0.000 0.218 3100 P C 1.010 178.362 177.300 0.086 0.000 1.148 3100 P CA 1.366 64.510 63.100 0.074 0.000 0.822 3100 P CB 0.015 31.758 31.700 0.073 0.000 0.784 3101 H N -0.760 118.313 119.070 0.004 0.000 2.561 3101 H HA 0.029 4.589 4.556 0.005 0.000 0.278 3101 H C 0.308 175.660 175.328 0.040 0.000 1.014 3101 H CA 0.402 56.470 56.048 0.033 0.000 1.211 3101 H CB -0.935 28.860 29.762 0.055 0.000 1.365 3101 H HN 0.163 nan 8.280 nan 0.000 0.594 3102 I N 2.615 122.907 120.570 -0.463 0.000 2.306 3102 I HA 0.108 4.281 4.170 0.006 0.000 0.288 3102 I C -0.378 175.608 176.117 -0.219 0.000 1.036 3102 I CA -0.408 60.573 61.300 -0.532 0.000 1.221 3102 I CB 0.657 38.235 38.000 -0.703 0.000 1.385 3102 I HN 0.092 nan 8.210 nan 0.000 0.472 3103 N N 6.197 124.831 118.700 -0.110 0.000 2.401 3103 N HA 0.170 4.913 4.740 0.006 0.000 0.255 3103 N C -0.334 175.143 175.510 -0.054 0.000 1.110 3103 N CA -0.697 52.322 53.050 -0.052 0.000 0.949 3103 N CB 1.043 39.523 38.487 -0.013 0.000 1.110 3103 N HN 0.311 nan 8.380 nan 0.000 0.490 3104 V N 2.095 121.976 119.914 -0.056 0.000 2.915 3104 V HA -0.068 4.056 4.120 0.006 0.000 0.289 3104 V C 1.496 177.554 176.094 -0.060 0.000 1.067 3104 V CA 1.001 63.270 62.300 -0.053 0.000 1.238 3104 V CB -1.118 30.683 31.823 -0.037 0.000 0.809 3104 V HN 1.142 nan 8.190 nan 0.000 0.449 3105 G N 2.755 111.511 108.800 -0.072 0.000 2.164 3105 G HA2 -0.123 3.840 3.960 0.006 0.000 0.154 3105 G HA3 -0.123 3.840 3.960 0.006 0.000 0.154 3105 G C -0.344 174.505 174.900 -0.084 0.000 1.014 3105 G CA -0.166 44.864 45.100 -0.117 0.000 0.683 3105 G HN 0.673 nan 8.290 nan 0.000 0.500 3106 D N 0.594 120.981 120.400 -0.022 0.000 2.193 3106 D HA 0.561 5.204 4.640 0.006 0.000 0.249 3106 D C 0.862 177.204 176.300 0.070 0.000 1.034 3106 D CA 0.045 54.087 54.000 0.070 0.000 0.902 3106 D CB 2.326 43.223 40.800 0.162 0.000 1.182 3106 D HN 0.703 nan 8.370 nan 0.000 0.436 3107 V N -0.575 119.408 119.914 0.116 0.000 2.617 3107 V HA 0.595 4.719 4.120 0.006 0.000 0.298 3107 V C -0.344 175.817 176.094 0.112 0.000 1.048 3107 V CA -0.745 61.608 62.300 0.089 0.000 0.964 3107 V CB 1.285 33.159 31.823 0.086 0.000 1.004 3107 V HN 0.337 nan 8.190 nan 0.000 0.466 3108 L N 4.523 125.785 121.223 0.065 0.000 2.345 3108 L HA 0.554 4.898 4.340 0.006 0.000 0.274 3108 L C -0.670 176.226 176.870 0.043 0.000 0.999 3108 L CA -0.655 54.222 54.840 0.063 0.000 0.849 3108 L CB 1.670 43.739 42.059 0.018 0.000 1.220 3108 L HN 0.522 nan 8.230 nan 0.000 0.422 3109 V N 1.790 121.732 119.914 0.047 0.000 2.439 3109 V HA 0.358 4.482 4.120 0.006 0.000 0.282 3109 V C 0.442 176.552 176.094 0.027 0.000 1.039 3109 V CA -0.195 62.121 62.300 0.026 0.000 0.913 3109 V CB 1.589 33.421 31.823 0.015 0.000 0.983 3109 V HN 0.689 nan 8.190 nan 0.000 0.460 3110 T N 3.113 117.677 114.554 0.017 0.000 2.791 3110 T HA 0.247 4.601 4.350 0.006 0.000 0.288 3110 T C 1.216 175.925 174.700 0.015 0.000 0.999 3110 T CA 0.090 62.197 62.100 0.012 0.000 0.952 3110 T CB 1.340 70.209 68.868 0.001 0.000 0.938 3110 T HN 0.997 nan 8.240 nan 0.000 0.444 3111 T N 1.373 115.938 114.554 0.019 0.000 2.777 3111 T HA 0.340 4.694 4.350 0.006 0.000 0.266 3111 T C 0.801 175.513 174.700 0.020 0.000 1.040 3111 T CA 0.510 62.626 62.100 0.028 0.000 1.141 3111 T CB 0.090 68.978 68.868 0.033 0.000 0.868 3111 T HN 0.740 nan 8.240 nan 0.000 0.444 3112 A N -0.269 122.553 122.820 0.003 0.000 2.597 3112 A HA 0.659 4.983 4.320 0.006 0.000 0.292 3112 A C -0.924 176.644 177.584 -0.027 0.000 1.057 3112 A CA -0.850 51.186 52.037 -0.003 0.000 0.674 3112 A CB 1.300 20.297 19.000 -0.005 0.000 1.278 3112 A HN 0.222 nan 8.150 nan 0.000 0.416 3113 S N -0.403 115.281 115.700 -0.027 0.000 2.566 3113 S HA 0.594 5.068 4.470 0.006 0.000 0.298 3113 S C -0.462 174.090 174.600 -0.079 0.000 1.083 3113 S CA -0.551 57.614 58.200 -0.059 0.000 0.978 3113 S CB 1.764 64.944 63.200 -0.034 0.000 1.073 3113 S HN 0.874 nan 8.310 nan 0.000 0.491 3114 V N 3.337 123.154 119.914 -0.161 0.000 2.415 3114 V HA 0.156 4.279 4.120 0.006 0.000 0.267 3114 V C 0.546 176.588 176.094 -0.087 0.000 1.042 3114 V CA -0.047 62.130 62.300 -0.206 0.000 1.000 3114 V CB -0.224 31.283 31.823 -0.527 0.000 1.015 3114 V HN 0.664 nan 8.190 nan 0.000 0.478 3115 R N 6.081 126.575 120.500 -0.009 0.000 2.435 3115 R HA 0.252 4.596 4.340 0.006 0.000 0.325 3115 R C -0.343 176.019 176.300 0.102 0.000 1.149 3115 R CA 0.113 56.245 56.100 0.053 0.000 0.995 3115 R CB 0.019 30.364 30.300 0.075 0.000 1.008 3115 R HN 0.628 nan 8.270 nan 0.000 0.470 3116 L N 4.607 125.907 121.223 0.128 0.000 2.784 3116 L HA 0.299 4.643 4.340 0.006 0.000 0.241 3116 L C -0.534 176.425 176.870 0.148 0.000 1.352 3116 L CA -0.454 54.514 54.840 0.215 0.000 0.911 3116 L CB -0.182 42.083 42.059 0.343 0.000 1.227 3116 L HN 0.670 nan 8.230 nan 0.000 0.501 3117 D N -0.872 119.604 120.400 0.125 0.000 2.622 3117 D HA 0.223 4.867 4.640 0.006 0.000 0.255 3117 D C 0.170 176.538 176.300 0.113 0.000 1.246 3117 D CA -0.498 53.564 54.000 0.102 0.000 0.795 3117 D CB 2.204 43.057 40.800 0.089 0.000 1.369 3117 D HN 0.046 nan 8.370 nan 0.000 0.425 3118 G N -0.992 107.877 108.800 0.115 0.000 3.324 3118 G HA2 0.397 4.360 3.960 0.006 0.000 0.251 3118 G HA3 0.397 4.360 3.960 0.006 0.000 0.251 3118 G C 0.796 175.843 174.900 0.244 0.000 1.072 3118 G CA 0.489 45.678 45.100 0.148 0.000 0.787 3118 G HN 0.602 nan 8.290 nan 0.000 0.537 3119 A N 1.123 124.056 122.820 0.187 0.000 1.943 3119 A HA 0.146 4.469 4.320 0.006 0.000 0.213 3119 A C 2.614 180.367 177.584 0.282 0.000 1.181 3119 A CA 1.748 53.896 52.037 0.186 0.000 0.653 3119 A CB -0.480 18.563 19.000 0.072 0.000 0.833 3119 A HN 0.583 nan 8.150 nan 0.000 0.451 3120 S N 0.109 115.949 115.700 0.233 0.000 2.400 3120 S HA -0.124 4.349 4.470 0.006 0.000 0.232 3120 S C 1.480 176.193 174.600 0.189 0.000 1.025 3120 S CA 1.407 59.760 58.200 0.255 0.000 0.993 3120 S CB -0.520 62.773 63.200 0.154 0.000 0.808 3120 S HN 0.194 nan 8.310 nan 0.000 0.478 3121 L N 1.528 122.821 121.223 0.115 0.000 2.549 3121 L HA 0.070 4.413 4.340 0.006 0.000 0.230 3121 L C 1.516 178.266 176.870 -0.199 0.000 1.162 3121 L CA 1.290 56.114 54.840 -0.027 0.000 0.834 3121 L CB -1.487 40.538 42.059 -0.057 0.000 0.947 3121 L HN 0.428 nan 8.230 nan 0.000 0.452 3122 H N -3.240 115.719 119.070 -0.185 0.000 2.539 3122 H HA 0.136 4.695 4.556 0.005 0.000 0.269 3122 H C 1.156 176.069 175.328 -0.692 0.000 0.980 3122 H CA 0.502 56.300 56.048 -0.417 0.000 1.152 3122 H CB 0.109 29.567 29.762 -0.507 0.000 1.407 3122 H HN 0.217 nan 8.280 nan 0.000 0.564 3123 F N -0.961 118.969 119.950 -0.033 0.000 2.778 3123 F HA 0.580 5.111 4.527 0.006 0.000 0.314 3123 F C 0.707 176.387 175.800 -0.199 0.000 1.073 3123 F CA 0.234 58.168 58.000 -0.111 0.000 1.218 3123 F CB 1.110 40.028 39.000 -0.137 0.000 1.037 3123 F HN 0.045 nan 8.300 nan 0.000 0.594 3124 A N -0.424 122.363 122.820 -0.055 0.000 2.590 3124 A HA 0.573 4.897 4.320 0.006 0.000 0.294 3124 A C -2.844 174.716 177.584 -0.039 0.000 1.046 3124 A CA -1.295 50.660 52.037 -0.136 0.000 0.684 3124 A CB 0.085 18.804 19.000 -0.468 0.000 1.279 3124 A HN -0.177 nan 8.150 nan 0.000 0.415 3125 P HA 0.088 nan 4.420 nan 0.000 0.271 3125 P C 0.886 178.236 177.300 0.084 0.000 1.228 3125 P CA -0.037 63.088 63.100 0.042 0.000 0.797 3125 P CB 0.291 32.031 31.700 0.068 0.000 0.914 3126 M N 0.746 120.386 119.600 0.067 0.000 2.619 3126 M HA -0.054 4.430 4.480 0.006 0.000 0.251 3126 M C 1.096 177.455 176.300 0.099 0.000 1.106 3126 M CA 1.574 56.924 55.300 0.082 0.000 1.086 3126 M CB -0.972 31.664 32.600 0.060 0.000 1.465 3126 M HN 0.207 nan 8.290 nan 0.000 0.506 3127 E N -0.336 119.926 120.200 0.104 0.000 2.046 3127 E HA -0.025 4.328 4.350 0.006 0.000 0.190 3127 E C 0.208 176.882 176.600 0.122 0.000 0.982 3127 E CA 0.697 57.151 56.400 0.091 0.000 0.800 3127 E CB -0.397 29.349 29.700 0.076 0.000 0.756 3127 E HN 0.443 nan 8.360 nan 0.000 0.449 3128 F N 3.100 123.060 119.950 0.016 0.000 2.607 3128 F HA 0.077 4.607 4.527 0.006 0.000 0.374 3128 F C -1.958 173.852 175.800 0.018 0.000 1.104 3128 F CA -2.312 55.699 58.000 0.018 0.000 1.296 3128 F CB 0.361 39.376 39.000 0.025 0.000 1.085 3128 F HN -0.066 nan 8.300 nan 0.000 0.584 3129 P HA 0.252 nan 4.420 nan 0.000 0.282 3129 P C -1.589 175.848 177.300 0.228 0.000 1.249 3129 P CA -0.590 62.526 63.100 0.027 0.000 0.806 3129 P CB 1.450 33.060 31.700 -0.150 0.000 0.984 3130 A N 3.252 126.166 122.820 0.156 0.000 3.094 3130 A HA 0.367 4.691 4.320 0.006 0.000 0.288 3130 A C -0.013 177.616 177.584 0.075 0.000 1.519 3130 A CA -0.522 51.599 52.037 0.141 0.000 1.227 3130 A CB -0.657 18.396 19.000 0.088 0.000 1.175 3130 A HN 0.439 nan 8.150 nan 0.000 0.568 3131 V N 1.903 121.864 119.914 0.078 0.000 2.547 3131 V HA 0.750 4.873 4.120 0.006 0.000 0.299 3131 V C 0.752 176.880 176.094 0.056 0.000 1.040 3131 V CA -0.069 62.255 62.300 0.040 0.000 0.913 3131 V CB 1.397 33.222 31.823 0.004 0.000 0.992 3131 V HN 0.982 nan 8.190 nan 0.000 0.449 3132 A N 4.394 127.242 122.820 0.047 0.000 2.261 3132 A HA 0.374 4.697 4.320 0.006 0.000 0.275 3132 A C -0.028 177.596 177.584 0.067 0.000 1.246 3132 A CA 0.255 52.321 52.037 0.049 0.000 0.810 3132 A CB -0.017 19.005 19.000 0.037 0.000 1.168 3132 A HN 1.025 nan 8.150 nan 0.000 0.506 3133 D N -2.439 118.000 120.400 0.064 0.000 2.278 3133 D HA 0.398 5.042 4.640 0.006 0.000 0.245 3133 D C 0.488 176.845 176.300 0.094 0.000 1.052 3133 D CA -0.581 53.472 54.000 0.087 0.000 0.834 3133 D CB 0.520 41.361 40.800 0.068 0.000 1.194 3133 D HN 0.309 nan 8.370 nan 0.000 0.481 3134 F N 4.345 124.301 119.950 0.009 0.000 2.063 3134 F HA -0.207 4.323 4.527 0.005 0.000 0.298 3134 F C 2.014 177.818 175.800 0.007 0.000 1.109 3134 F CA 2.218 60.221 58.000 0.005 0.000 1.212 3134 F CB -0.505 38.496 39.000 0.002 0.000 0.973 3134 F HN 0.521 nan 8.300 nan 0.000 0.480 3135 A N -0.770 121.984 122.820 -0.111 0.000 1.908 3135 A HA -0.242 4.081 4.320 0.006 0.000 0.218 3135 A C 2.269 179.741 177.584 -0.187 0.000 1.181 3135 A CA 1.877 53.803 52.037 -0.184 0.000 0.627 3135 A CB -1.653 17.336 19.000 -0.017 0.000 0.818 3135 A HN 0.571 nan 8.150 nan 0.000 0.445 3136 C N -1.223 118.017 119.300 -0.101 0.000 2.539 3136 C HA 0.086 4.549 4.460 0.006 0.000 0.268 3136 C C 2.677 177.610 174.990 -0.096 0.000 1.395 3136 C CA 1.082 60.056 59.018 -0.073 0.000 1.757 3136 C CB -1.322 26.409 27.740 -0.016 0.000 1.851 3136 C HN 0.642 nan 8.230 nan 0.000 0.545 3137 T N 0.906 115.371 114.554 -0.149 0.000 2.983 3137 T HA -0.074 4.280 4.350 0.006 0.000 0.250 3137 T C 1.985 176.560 174.700 -0.208 0.000 1.037 3137 T CA 1.856 63.876 62.100 -0.133 0.000 1.142 3137 T CB -0.341 68.486 68.868 -0.068 0.000 0.876 3137 T HN 0.675 nan 8.240 nan 0.000 0.455 3138 T N 1.761 116.062 114.554 -0.421 0.000 2.857 3138 T HA 0.119 4.473 4.350 0.006 0.000 0.266 3138 T C 2.145 176.712 174.700 -0.222 0.000 1.048 3138 T CA 0.854 62.725 62.100 -0.383 0.000 1.139 3138 T CB -0.455 68.025 68.868 -0.647 0.000 0.874 3138 T HN 0.311 nan 8.240 nan 0.000 0.455 3139 A N 0.395 123.090 122.820 -0.209 0.000 2.255 3139 A HA 0.448 4.771 4.320 0.006 0.000 0.206 3139 A C 1.865 179.397 177.584 -0.087 0.000 1.193 3139 A CA 0.377 52.338 52.037 -0.126 0.000 0.794 3139 A CB -0.731 18.203 19.000 -0.110 0.000 0.794 3139 A HN 0.562 nan 8.150 nan 0.000 0.481 3140 L N -1.953 119.218 121.223 -0.086 0.000 2.878 3140 L HA 0.102 4.446 4.340 0.006 0.000 0.253 3140 L C 1.294 178.140 176.870 -0.041 0.000 1.135 3140 L CA 0.162 54.971 54.840 -0.052 0.000 0.943 3140 L CB 0.821 42.857 42.059 -0.040 0.000 1.307 3140 L HN 0.171 nan 8.230 nan 0.000 0.545 3141 V N -1.218 118.664 119.914 -0.053 0.000 3.565 3141 V HA 0.055 4.179 4.120 0.006 0.000 0.260 3141 V C 1.800 177.871 176.094 -0.038 0.000 1.231 3141 V CA 0.623 62.901 62.300 -0.037 0.000 1.100 3141 V CB 0.464 32.266 31.823 -0.034 0.000 0.807 3141 V HN 0.311 nan 8.190 nan 0.000 0.454 3142 E N 1.050 121.220 120.200 -0.049 0.000 2.102 3142 E HA 0.048 4.401 4.350 0.006 0.000 0.190 3142 E C 2.377 178.953 176.600 -0.039 0.000 0.971 3142 E CA 1.001 57.375 56.400 -0.043 0.000 0.821 3142 E CB -0.174 29.495 29.700 -0.051 0.000 0.777 3142 E HN 0.525 nan 8.360 nan 0.000 0.460 3143 A N 1.785 124.580 122.820 -0.042 0.000 1.865 3143 A HA -0.192 4.131 4.320 0.006 0.000 0.217 3143 A C 2.412 179.975 177.584 -0.035 0.000 1.191 3143 A CA 1.971 53.985 52.037 -0.038 0.000 0.623 3143 A CB -0.797 18.180 19.000 -0.037 0.000 0.826 3143 A HN 0.291 nan 8.150 nan 0.000 0.444 3144 A N -0.537 122.267 122.820 -0.026 0.000 1.933 3144 A HA -0.152 4.171 4.320 0.006 0.000 0.218 3144 A C 2.110 179.681 177.584 -0.023 0.000 1.175 3144 A CA 1.816 53.843 52.037 -0.016 0.000 0.628 3144 A CB -0.404 18.597 19.000 0.001 0.000 0.814 3144 A HN 0.559 nan 8.150 nan 0.000 0.444 3145 K N -0.071 120.313 120.400 -0.026 0.000 2.155 3145 K HA -0.031 4.293 4.320 0.006 0.000 0.203 3145 K C 2.260 178.841 176.600 -0.031 0.000 1.052 3145 K CA 1.194 57.465 56.287 -0.027 0.000 0.948 3145 K CB -0.113 32.372 32.500 -0.025 0.000 0.728 3145 K HN 0.432 nan 8.250 nan 0.000 0.448 3146 S N 1.655 117.334 115.700 -0.035 0.000 2.368 3146 S HA -0.137 4.337 4.470 0.006 0.000 0.225 3146 S C 1.949 176.520 174.600 -0.047 0.000 1.030 3146 S CA 1.470 59.647 58.200 -0.038 0.000 0.999 3146 S CB -0.274 62.903 63.200 -0.039 0.000 0.844 3146 S HN 0.459 nan 8.310 nan 0.000 0.459 3147 I N -1.327 119.206 120.570 -0.062 0.000 3.793 3147 I HA 0.431 4.604 4.170 0.006 0.000 0.315 3147 I C 1.175 177.247 176.117 -0.075 0.000 1.275 3147 I CA 0.439 61.684 61.300 -0.091 0.000 1.214 3147 I CB -0.469 37.437 38.000 -0.157 0.000 1.018 3147 I HN 0.281 nan 8.210 nan 0.000 0.439 3148 G N 1.571 110.344 108.800 -0.045 0.000 2.147 3148 G HA2 -0.228 3.736 3.960 0.006 0.000 0.244 3148 G HA3 -0.228 3.736 3.960 0.006 0.000 0.244 3148 G C 0.369 175.268 174.900 -0.002 0.000 1.005 3148 G CA 0.045 45.131 45.100 -0.024 0.000 0.713 3148 G HN 0.978 nan 8.290 nan 0.000 0.515 3149 A N 0.142 122.966 122.820 0.007 0.000 2.440 3149 A HA 0.630 4.953 4.320 0.006 0.000 0.251 3149 A C 1.052 178.655 177.584 0.031 0.000 1.089 3149 A CA 0.881 52.959 52.037 0.069 0.000 0.779 3149 A CB 0.308 19.385 19.000 0.129 0.000 1.022 3149 A HN 0.881 nan 8.150 nan 0.000 0.492 3150 T N 3.116 117.687 114.554 0.030 0.000 3.738 3150 T HA 0.161 4.514 4.350 0.006 0.000 0.231 3150 T C 0.799 175.452 174.700 -0.078 0.000 0.967 3150 T CA 1.044 63.122 62.100 -0.037 0.000 1.227 3150 T CB -1.129 67.729 68.868 -0.017 0.000 1.136 3150 T HN 0.847 nan 8.240 nan 0.000 0.807 3151 T N 2.829 117.330 114.554 -0.087 0.000 2.898 3151 T HA 0.117 4.470 4.350 0.006 0.000 0.301 3151 T C -0.362 174.207 174.700 -0.218 0.000 1.049 3151 T CA -0.529 61.535 62.100 -0.060 0.000 1.095 3151 T CB 0.386 69.242 68.868 -0.021 0.000 0.976 3151 T HN 0.556 nan 8.240 nan 0.000 0.539 3152 H N 2.376 121.449 119.070 0.004 0.000 2.658 3152 H HA 0.492 5.052 4.556 0.006 0.000 0.337 3152 H C -0.978 174.362 175.328 0.019 0.000 1.009 3152 H CA -0.584 55.475 56.048 0.018 0.000 1.231 3152 H CB 1.806 31.569 29.762 0.002 0.000 1.508 3152 H HN 0.395 nan 8.280 nan 0.000 0.517 3153 V N 2.745 122.730 119.914 0.118 0.000 2.448 3153 V HA 0.698 4.822 4.120 0.006 0.000 0.295 3153 V C 0.512 176.653 176.094 0.079 0.000 1.025 3153 V CA -0.274 62.072 62.300 0.077 0.000 0.859 3153 V CB 1.468 33.319 31.823 0.047 0.000 0.988 3153 V HN 1.049 nan 8.190 nan 0.000 0.431 3154 G N 3.106 111.939 108.800 0.056 0.000 2.562 3154 G HA2 0.588 4.552 3.960 0.006 0.000 0.190 3154 G HA3 0.588 4.552 3.960 0.006 0.000 0.190 3154 G C -0.982 173.921 174.900 0.005 0.000 1.196 3154 G CA 0.269 45.390 45.100 0.036 0.000 0.986 3154 G HN 1.239 nan 8.290 nan 0.000 0.512 3155 V N -1.956 117.944 119.914 -0.024 0.000 2.919 3155 V HA 0.938 5.061 4.120 0.006 0.000 0.316 3155 V C -0.493 175.540 176.094 -0.101 0.000 1.077 3155 V CA -0.434 61.830 62.300 -0.060 0.000 0.977 3155 V CB 1.607 33.381 31.823 -0.082 0.000 1.039 3155 V HN 0.832 nan 8.190 nan 0.000 0.441 3156 T N 3.097 117.582 114.554 -0.116 0.000 2.841 3156 T HA 0.735 5.088 4.350 0.006 0.000 0.283 3156 T C -0.020 174.562 174.700 -0.198 0.000 1.000 3156 T CA 0.134 62.147 62.100 -0.145 0.000 0.977 3156 T CB 1.478 70.300 68.868 -0.077 0.000 0.979 3156 T HN 1.363 nan 8.240 nan 0.000 0.446 3157 A N 2.565 125.212 122.820 -0.288 0.000 2.539 3157 A HA 0.459 4.782 4.320 0.006 0.000 0.306 3157 A C 0.762 178.342 177.584 -0.007 0.000 1.392 3157 A CA -0.312 51.544 52.037 -0.301 0.000 1.060 3157 A CB -0.122 18.548 19.000 -0.550 0.000 1.134 3157 A HN 0.651 nan 8.150 nan 0.000 0.542 3158 S N 2.876 118.565 115.700 -0.018 0.000 3.036 3158 S HA 0.300 4.774 4.470 0.006 0.000 0.301 3158 S C 0.764 175.407 174.600 0.071 0.000 1.205 3158 S CA -0.115 58.108 58.200 0.039 0.000 0.999 3158 S CB -0.587 62.625 63.200 0.021 0.000 1.337 3158 S HN 0.872 nan 8.310 nan 0.000 0.515 3159 S N 2.243 117.993 115.700 0.083 0.000 2.640 3159 S HA 0.257 4.731 4.470 0.006 0.000 0.262 3159 S C 0.693 175.301 174.600 0.015 0.000 1.232 3159 S CA -0.278 57.947 58.200 0.041 0.000 0.988 3159 S CB 0.585 63.738 63.200 -0.078 0.000 1.034 3159 S HN 0.725 nan 8.310 nan 0.000 0.569 3160 D N -0.561 119.831 120.400 -0.015 0.000 2.479 3160 D HA 0.202 4.845 4.640 0.006 0.000 0.216 3160 D C -0.026 176.269 176.300 -0.009 0.000 1.110 3160 D CA 0.448 54.451 54.000 0.004 0.000 0.841 3160 D CB 0.689 41.502 40.800 0.021 0.000 1.040 3160 D HN 0.660 nan 8.370 nan 0.000 0.505 3161 T N -2.556 111.961 114.554 -0.062 0.000 2.887 3161 T HA 0.296 4.650 4.350 0.006 0.000 0.288 3161 T C 0.429 175.072 174.700 -0.095 0.000 1.021 3161 T CA -0.775 61.305 62.100 -0.033 0.000 1.000 3161 T CB 1.396 70.233 68.868 -0.052 0.000 1.034 3161 T HN -0.129 nan 8.240 nan 0.000 0.467 3162 F N 0.985 120.795 119.950 -0.233 0.000 2.710 3162 F HA 0.226 4.756 4.527 0.004 0.000 0.298 3162 F C 0.600 175.951 175.800 -0.749 0.000 1.137 3162 F CA 0.415 58.123 58.000 -0.488 0.000 1.444 3162 F CB -0.100 38.552 39.000 -0.580 0.000 1.111 3162 F HN 0.693 nan 8.300 nan 0.000 0.580 3163 Y N 0.324 120.586 120.300 -0.063 0.000 2.453 3163 Y HA 0.201 4.755 4.550 0.006 0.000 0.273 3163 Y C -0.527 175.208 175.900 -0.276 0.000 1.130 3163 Y CA 0.322 58.340 58.100 -0.136 0.000 1.271 3163 Y CB -1.773 36.682 38.460 -0.008 0.000 1.253 3163 Y HN -0.208 nan 8.280 nan 0.000 0.512 3164 P HA -0.029 nan 4.420 nan 0.000 0.217 3164 P C 1.656 178.623 177.300 -0.554 0.000 1.154 3164 P CA 2.042 64.962 63.100 -0.300 0.000 0.841 3164 P CB -0.107 31.455 31.700 -0.231 0.000 0.788 3165 G N 0.321 108.732 108.800 -0.648 0.000 2.499 3165 G HA2 -0.235 3.728 3.960 0.006 0.000 0.221 3165 G HA3 -0.235 3.728 3.960 0.006 0.000 0.221 3165 G C 1.395 175.928 174.900 -0.611 0.000 1.109 3165 G CA 0.502 45.062 45.100 -0.900 0.000 0.749 3165 G HN 0.408 nan 8.290 nan 0.000 0.568 3166 Q N -0.687 118.710 119.800 -0.673 0.000 2.198 3166 Q HA 0.206 4.550 4.340 0.006 0.000 0.209 3166 Q C -0.072 175.633 176.000 -0.492 0.000 0.848 3166 Q CA -0.240 54.940 55.803 -1.038 0.000 0.974 3166 Q CB 0.579 28.611 28.738 -1.178 0.000 1.115 3166 Q HN 0.620 nan 8.270 nan 0.000 0.494 3167 E N 1.894 121.914 120.200 -0.300 0.000 2.273 3167 E HA -0.230 4.124 4.350 0.006 0.000 0.177 3167 E C -1.115 175.357 176.600 -0.212 0.000 1.511 3167 E CA 0.196 56.473 56.400 -0.206 0.000 0.675 3167 E CB -0.294 29.424 29.700 0.030 0.000 1.094 3167 E HN 0.294 nan 8.360 nan 0.000 0.348 3168 R N 1.455 121.792 120.500 -0.271 0.000 2.387 3168 R HA 0.251 4.595 4.340 0.006 0.000 0.314 3168 R C -0.049 176.159 176.300 -0.154 0.000 0.958 3168 R CA -0.445 55.591 56.100 -0.107 0.000 0.846 3168 R CB 0.685 30.967 30.300 -0.030 0.000 1.147 3168 R HN 0.267 nan 8.270 nan 0.000 0.447 3169 Y N -0.000 120.331 120.300 0.051 0.000 2.449 3169 Y HA 0.067 4.621 4.550 0.005 0.000 0.254 3169 Y C 0.433 176.363 175.900 0.050 0.000 1.140 3169 Y CA -0.077 58.049 58.100 0.042 0.000 1.272 3169 Y CB 0.698 39.173 38.460 0.025 0.000 1.114 3169 Y HN 0.445 nan 8.280 nan 0.000 0.525 3170 D N 1.724 122.243 120.400 0.198 0.000 3.032 3170 D HA 0.028 4.672 4.640 0.006 0.000 0.241 3170 D C 0.635 177.016 176.300 0.135 0.000 1.196 3170 D CA 0.397 54.488 54.000 0.152 0.000 0.927 3170 D CB -0.129 40.759 40.800 0.148 0.000 1.129 3170 D HN 0.309 nan 8.370 nan 0.000 0.458 3171 T N -3.925 110.688 114.554 0.099 0.000 2.724 3171 T HA 0.178 4.532 4.350 0.006 0.000 0.274 3171 T C 1.097 175.836 174.700 0.064 0.000 0.984 3171 T CA -0.856 61.267 62.100 0.038 0.000 1.024 3171 T CB 1.338 70.196 68.868 -0.017 0.000 1.320 3171 T HN 0.128 nan 8.240 nan 0.000 0.555 3172 Y N 1.331 121.578 120.300 -0.088 0.000 2.036 3172 Y HA -0.177 4.374 4.550 0.002 0.000 0.273 3172 Y C 2.949 178.833 175.900 -0.027 0.000 1.135 3172 Y CA 2.700 60.763 58.100 -0.061 0.000 1.106 3172 Y CB -0.539 37.871 38.460 -0.085 0.000 0.976 3172 Y HN 0.777 nan 8.280 nan 0.000 0.483 3173 S N -0.593 114.886 115.700 -0.367 0.000 2.355 3173 S HA -0.011 4.462 4.470 0.006 0.000 0.222 3173 S C 1.770 176.268 174.600 -0.170 0.000 1.031 3173 S CA 1.109 59.060 58.200 -0.415 0.000 0.993 3173 S CB -0.951 62.108 63.200 -0.234 0.000 0.859 3173 S HN 1.221 nan 8.310 nan 0.000 0.453 3174 G N 1.542 110.310 108.800 -0.053 0.000 2.132 3174 G HA2 -0.218 3.745 3.960 0.006 0.000 0.228 3174 G HA3 -0.218 3.745 3.960 0.006 0.000 0.228 3174 G C -0.086 174.910 174.900 0.160 0.000 1.000 3174 G CA -0.033 45.107 45.100 0.066 0.000 0.693 3174 G HN 1.027 nan 8.290 nan 0.000 0.515 3175 R N -1.413 119.115 120.500 0.048 0.000 2.564 3175 R HA 0.724 5.067 4.340 0.006 0.000 0.284 3175 R C -0.387 175.875 176.300 -0.063 0.000 1.031 3175 R CA -0.579 55.567 56.100 0.077 0.000 0.904 3175 R CB 1.951 32.291 30.300 0.067 0.000 1.199 3175 R HN 1.032 nan 8.270 nan 0.000 0.443 3176 V N 1.204 121.035 119.914 -0.139 0.000 2.472 3176 V HA 0.536 4.660 4.120 0.006 0.000 0.290 3176 V C 0.434 176.530 176.094 0.004 0.000 1.037 3176 V CA -0.908 61.300 62.300 -0.154 0.000 0.908 3176 V CB 1.608 33.242 31.823 -0.316 0.000 0.985 3176 V HN 0.702 nan 8.190 nan 0.000 0.454 3177 V N 6.105 126.037 119.914 0.031 0.000 2.901 3177 V HA 0.092 4.215 4.120 0.006 0.000 0.307 3177 V C 2.010 178.172 176.094 0.114 0.000 1.084 3177 V CA 1.030 63.376 62.300 0.077 0.000 1.184 3177 V CB 0.625 32.501 31.823 0.089 0.000 0.941 3177 V HN 1.140 nan 8.190 nan 0.000 0.493 3178 R N 3.451 124.000 120.500 0.081 0.000 2.196 3178 R HA -0.237 4.106 4.340 0.006 0.000 0.244 3178 R C 2.246 178.573 176.300 0.045 0.000 1.121 3178 R CA 2.551 58.686 56.100 0.058 0.000 0.930 3178 R CB -0.424 29.896 30.300 0.034 0.000 0.890 3178 R HN 0.796 nan 8.270 nan 0.000 0.435 3179 R N -0.365 120.164 120.500 0.049 0.000 2.226 3179 R HA -0.175 4.169 4.340 0.006 0.000 0.246 3179 R C 1.470 177.646 176.300 -0.207 0.000 1.161 3179 R CA 1.605 57.674 56.100 -0.053 0.000 0.997 3179 R CB -0.270 30.032 30.300 0.004 0.000 0.870 3179 R HN 0.317 nan 8.270 nan 0.000 0.465 3180 F N -0.680 119.254 119.950 -0.028 0.000 2.682 3180 F HA 0.221 4.750 4.527 0.005 0.000 0.308 3180 F C 0.671 176.441 175.800 -0.051 0.000 1.093 3180 F CA -0.405 57.564 58.000 -0.051 0.000 1.244 3180 F CB 0.354 39.332 39.000 -0.036 0.000 1.052 3180 F HN -0.328 nan 8.300 nan 0.000 0.573 3181 K N 0.948 121.417 120.400 0.115 0.000 2.021 3181 K HA 0.344 4.667 4.320 0.006 0.000 0.238 3181 K C 0.857 177.489 176.600 0.054 0.000 1.149 3181 K CA 0.799 57.164 56.287 0.130 0.000 1.105 3181 K CB -0.672 31.897 32.500 0.114 0.000 1.246 3181 K HN 0.367 nan 8.250 nan 0.000 0.307 3182 G N 0.742 109.574 108.800 0.053 0.000 2.229 3182 G HA2 -0.302 3.661 3.960 0.006 0.000 0.189 3182 G HA3 -0.302 3.661 3.960 0.006 0.000 0.189 3182 G C 1.088 175.887 174.900 -0.169 0.000 1.000 3182 G CA 0.292 45.374 45.100 -0.031 0.000 0.663 3182 G HN 0.558 nan 8.290 nan 0.000 0.493 3183 S N 0.301 115.861 115.700 -0.234 0.000 2.372 3183 S HA -0.249 4.224 4.470 0.006 0.000 0.227 3183 S C 2.300 176.430 174.600 -0.784 0.000 1.044 3183 S CA 2.048 59.868 58.200 -0.633 0.000 1.050 3183 S CB -0.465 62.523 63.200 -0.354 0.000 0.901 3183 S HN 0.626 nan 8.310 nan 0.000 0.447 3184 M N 1.062 120.564 119.600 -0.164 0.000 2.108 3184 M HA -0.104 4.379 4.480 0.006 0.000 0.261 3184 M C 2.101 178.424 176.300 0.038 0.000 1.066 3184 M CA 1.750 57.123 55.300 0.120 0.000 1.107 3184 M CB -0.255 32.526 32.600 0.301 0.000 1.356 3184 M HN 0.287 nan 8.290 nan 0.000 0.406 3185 E N -0.253 119.929 120.200 -0.030 0.000 2.347 3185 E HA -0.203 4.150 4.350 0.006 0.000 0.196 3185 E C 1.637 178.206 176.600 -0.052 0.000 1.008 3185 E CA 1.015 57.405 56.400 -0.017 0.000 0.852 3185 E CB -0.006 29.681 29.700 -0.021 0.000 0.783 3185 E HN 0.596 nan 8.360 nan 0.000 0.505 3186 E N -0.243 119.850 120.200 -0.177 0.000 2.122 3186 E HA -0.075 4.279 4.350 0.006 0.000 0.190 3186 E C 1.770 178.402 176.600 0.055 0.000 0.977 3186 E CA 0.670 56.955 56.400 -0.191 0.000 0.820 3186 E CB -0.142 29.262 29.700 -0.494 0.000 0.770 3186 E HN 0.272 nan 8.360 nan 0.000 0.462 3187 W N 0.927 122.231 121.300 0.006 0.000 2.358 3187 W HA -0.194 4.468 4.660 0.005 0.000 0.303 3187 W C 2.383 178.874 176.519 -0.047 0.000 1.208 3187 W CA 0.570 57.899 57.345 -0.027 0.000 1.274 3187 W CB -0.026 29.401 29.460 -0.055 0.000 1.138 3187 W HN 0.186 nan 8.180 nan 0.000 0.515 3188 Q N 0.209 120.131 119.800 0.203 0.000 2.046 3188 Q HA -0.137 4.206 4.340 0.006 0.000 0.200 3188 Q C 2.484 178.527 176.000 0.071 0.000 0.975 3188 Q CA 1.538 57.401 55.803 0.099 0.000 0.836 3188 Q CB -0.632 28.148 28.738 0.069 0.000 0.896 3188 Q HN 0.261 nan 8.270 nan 0.000 0.428 3189 A N 0.615 123.475 122.820 0.068 0.000 2.024 3189 A HA -0.139 4.184 4.320 0.006 0.000 0.220 3189 A C 1.882 179.499 177.584 0.055 0.000 1.164 3189 A CA 1.272 53.334 52.037 0.043 0.000 0.643 3189 A CB -0.358 18.657 19.000 0.025 0.000 0.806 3189 A HN 0.307 nan 8.150 nan 0.000 0.451 3190 M N -1.764 117.897 119.600 0.103 0.000 2.495 3190 M HA 0.188 4.671 4.480 0.006 0.000 0.237 3190 M C 1.404 177.738 176.300 0.057 0.000 1.131 3190 M CA 0.772 56.131 55.300 0.098 0.000 1.032 3190 M CB 0.404 33.111 32.600 0.177 0.000 1.513 3190 M HN 0.608 nan 8.290 nan 0.000 0.488 3191 G N 0.893 109.719 108.800 0.045 0.000 2.176 3191 G HA2 -0.242 3.721 3.960 0.006 0.000 0.253 3191 G HA3 -0.242 3.721 3.960 0.006 0.000 0.253 3191 G C 0.249 175.152 174.900 0.005 0.000 0.979 3191 G CA 0.219 45.326 45.100 0.012 0.000 0.641 3191 G HN 0.526 nan 8.290 nan 0.000 0.530 3192 V N 0.552 120.461 119.914 -0.009 0.000 2.814 3192 V HA 0.417 4.540 4.120 0.006 0.000 0.307 3192 V C 1.692 177.737 176.094 -0.082 0.000 1.089 3192 V CA 1.436 63.685 62.300 -0.085 0.000 1.212 3192 V CB 0.720 32.416 31.823 -0.213 0.000 0.912 3192 V HN 0.366 nan 8.190 nan 0.000 0.497 3193 M N 3.646 123.191 119.600 -0.091 0.000 2.160 3193 M HA 0.140 4.623 4.480 0.006 0.000 0.264 3193 M C 0.923 177.132 176.300 -0.152 0.000 1.073 3193 M CA 1.688 56.938 55.300 -0.084 0.000 1.142 3193 M CB -0.283 32.282 32.600 -0.059 0.000 1.358 3193 M HN 1.051 nan 8.290 nan 0.000 0.422 3194 N N -2.133 116.441 118.700 -0.209 0.000 3.588 3194 N HA 0.176 4.920 4.740 0.006 0.000 0.340 3194 N C -1.727 173.589 175.510 -0.324 0.000 1.609 3194 N CA -0.635 52.272 53.050 -0.239 0.000 0.811 3194 N CB 1.211 39.633 38.487 -0.108 0.000 2.184 3194 N HN -0.038 nan 8.380 nan 0.000 0.577 3195 Y N -0.521 119.742 120.300 -0.062 0.000 2.477 3195 Y HA 0.538 5.092 4.550 0.007 0.000 0.347 3195 Y C -0.089 175.770 175.900 -0.068 0.000 0.981 3195 Y CA -0.397 57.657 58.100 -0.077 0.000 1.033 3195 Y CB 1.852 40.250 38.460 -0.103 0.000 1.245 3195 Y HN 0.855 nan 8.280 nan 0.000 0.455 3196 E N 0.117 120.397 120.200 0.134 0.000 2.425 3196 E HA 0.597 4.950 4.350 0.006 0.000 0.272 3196 E C -1.332 175.305 176.600 0.062 0.000 1.061 3196 E CA -0.775 55.671 56.400 0.076 0.000 0.877 3196 E CB 1.268 31.000 29.700 0.053 0.000 1.590 3196 E HN 0.445 nan 8.360 nan 0.000 0.462 3197 M N -0.565 119.068 119.600 0.056 0.000 2.314 3197 M HA 0.332 4.816 4.480 0.006 0.000 0.383 3197 M C -0.044 176.284 176.300 0.046 0.000 0.984 3197 M CA 0.103 55.432 55.300 0.049 0.000 0.982 3197 M CB 0.919 33.551 32.600 0.053 0.000 1.745 3197 M HN 0.512 nan 8.290 nan 0.000 0.600 3198 E N -0.399 119.826 120.200 0.042 0.000 2.453 3198 E HA 0.083 4.436 4.350 0.006 0.000 0.211 3198 E C 1.879 178.491 176.600 0.021 0.000 0.897 3198 E CA 0.712 57.134 56.400 0.036 0.000 1.063 3198 E CB 0.370 30.095 29.700 0.041 0.000 1.080 3198 E HN 0.342 nan 8.360 nan 0.000 0.512 3199 S N 0.864 116.576 115.700 0.020 0.000 2.382 3199 S HA -0.140 4.333 4.470 0.006 0.000 0.228 3199 S C 2.243 176.848 174.600 0.008 0.000 1.027 3199 S CA 1.027 59.232 58.200 0.009 0.000 0.991 3199 S CB -0.328 62.878 63.200 0.010 0.000 0.823 3199 S HN 0.224 nan 8.310 nan 0.000 0.469 3200 A N 1.648 124.481 122.820 0.022 0.000 1.917 3200 A HA -0.083 4.240 4.320 0.006 0.000 0.219 3200 A C 2.445 180.051 177.584 0.036 0.000 1.182 3200 A CA 2.327 54.385 52.037 0.037 0.000 0.633 3200 A CB -1.727 17.304 19.000 0.052 0.000 0.819 3200 A HN 0.594 nan 8.150 nan 0.000 0.448 3201 T N -0.264 114.306 114.554 0.027 0.000 2.698 3201 T HA -0.078 4.275 4.350 0.006 0.000 0.260 3201 T C 1.889 176.526 174.700 -0.105 0.000 1.044 3201 T CA 1.393 63.500 62.100 0.010 0.000 1.149 3201 T CB -0.466 68.417 68.868 0.025 0.000 0.864 3201 T HN 0.357 nan 8.240 nan 0.000 0.419 3202 L N 1.207 122.364 121.223 -0.110 0.000 1.971 3202 L HA -0.080 4.263 4.340 0.006 0.000 0.215 3202 L C 2.299 179.080 176.870 -0.147 0.000 1.072 3202 L CA 1.726 56.463 54.840 -0.171 0.000 0.758 3202 L CB -0.856 41.144 42.059 -0.099 0.000 0.889 3202 L HN 0.249 nan 8.230 nan 0.000 0.433 3203 L N -0.973 120.215 121.223 -0.059 0.000 1.997 3203 L HA -0.323 4.020 4.340 0.006 0.000 0.216 3203 L C 2.380 179.251 176.870 0.001 0.000 1.074 3203 L CA 2.306 57.140 54.840 -0.011 0.000 0.763 3203 L CB -1.037 41.038 42.059 0.026 0.000 0.890 3203 L HN 0.399 nan 8.230 nan 0.000 0.434 3204 T N -0.409 114.140 114.554 -0.007 0.000 2.896 3204 T HA -0.120 4.233 4.350 0.006 0.000 0.263 3204 T C 1.718 176.296 174.700 -0.204 0.000 1.050 3204 T CA 1.452 63.544 62.100 -0.015 0.000 1.140 3204 T CB -0.097 68.788 68.868 0.028 0.000 0.877 3204 T HN 0.446 nan 8.240 nan 0.000 0.457 3205 M N -0.360 119.033 119.600 -0.345 0.000 2.492 3205 M HA 0.119 4.602 4.480 0.006 0.000 0.262 3205 M C 1.959 177.966 176.300 -0.489 0.000 1.090 3205 M CA 1.037 55.923 55.300 -0.690 0.000 1.110 3205 M CB -0.824 30.927 32.600 -1.416 0.000 1.407 3205 M HN 0.136 nan 8.290 nan 0.000 0.470 3206 C N 1.328 120.433 119.300 -0.325 0.000 2.564 3206 C HA 0.283 4.746 4.460 0.006 0.000 0.281 3206 C C 3.153 178.092 174.990 -0.084 0.000 1.314 3206 C CA 0.851 59.737 59.018 -0.220 0.000 1.706 3206 C CB -0.849 26.790 27.740 -0.170 0.000 2.109 3206 C HN 0.730 nan 8.230 nan 0.000 0.502 3207 A N 0.990 123.807 122.820 -0.004 0.000 2.186 3207 A HA -0.097 4.227 4.320 0.006 0.000 0.219 3207 A C 1.808 179.511 177.584 0.198 0.000 1.159 3207 A CA 1.890 54.019 52.037 0.152 0.000 0.680 3207 A CB -0.528 18.657 19.000 0.309 0.000 0.787 3207 A HN 0.738 nan 8.150 nan 0.000 0.467 3208 S N -0.859 114.803 115.700 -0.063 0.000 2.588 3208 S HA 0.374 4.847 4.470 0.006 0.000 0.245 3208 S C 0.009 174.562 174.600 -0.078 0.000 1.021 3208 S CA -0.087 58.012 58.200 -0.168 0.000 1.006 3208 S CB -0.417 62.476 63.200 -0.513 0.000 0.830 3208 S HN 0.694 nan 8.310 nan 0.000 0.468 3209 Q N -0.564 119.217 119.800 -0.032 0.000 4.263 3209 Q HA 0.301 4.644 4.340 0.006 0.000 0.137 3209 Q C 0.427 176.426 176.000 -0.001 0.000 0.848 3209 Q CA -0.357 55.434 55.803 -0.020 0.000 0.805 3209 Q CB -0.561 28.148 28.738 -0.048 0.000 1.527 3209 Q HN 0.528 nan 8.270 nan 0.000 0.464 3210 G N 1.404 110.220 108.800 0.027 0.000 2.352 3210 G HA2 -0.298 3.666 3.960 0.006 0.000 0.295 3210 G HA3 -0.298 3.666 3.960 0.006 0.000 0.295 3210 G C 0.021 174.947 174.900 0.043 0.000 0.991 3210 G CA 1.164 46.286 45.100 0.037 0.000 0.796 3210 G HN 0.476 nan 8.290 nan 0.000 0.511 3211 L N -0.778 120.465 121.223 0.035 0.000 2.334 3211 L HA 0.724 5.067 4.340 0.006 0.000 0.276 3211 L C 0.673 177.583 176.870 0.067 0.000 1.014 3211 L CA -1.337 53.540 54.840 0.062 0.000 0.815 3211 L CB 1.778 43.847 42.059 0.016 0.000 1.268 3211 L HN 0.379 nan 8.230 nan 0.000 0.428 3212 R N 2.118 122.680 120.500 0.102 0.000 2.778 3212 R HA 0.986 5.330 4.340 0.006 0.000 0.277 3212 R C -1.082 175.286 176.300 0.113 0.000 0.977 3212 R CA -0.684 55.469 56.100 0.088 0.000 0.950 3212 R CB 2.126 32.470 30.300 0.072 0.000 1.165 3212 R HN 0.673 nan 8.270 nan 0.000 0.474 3213 A N 0.600 123.469 122.820 0.082 0.000 2.566 3213 A HA 0.814 5.138 4.320 0.006 0.000 0.290 3213 A C -1.235 176.379 177.584 0.051 0.000 1.071 3213 A CA -0.385 51.704 52.037 0.087 0.000 0.658 3213 A CB 1.569 20.628 19.000 0.098 0.000 1.285 3213 A HN 1.041 nan 8.150 nan 0.000 0.427 3214 G N -0.640 108.187 108.800 0.045 0.000 2.684 3214 G HA2 0.668 4.632 3.960 0.006 0.000 0.290 3214 G HA3 0.668 4.632 3.960 0.006 0.000 0.290 3214 G C -1.348 173.567 174.900 0.025 0.000 1.425 3214 G CA -0.238 44.876 45.100 0.025 0.000 0.822 3214 G HN 1.131 nan 8.290 nan 0.000 0.482 3215 M N 1.485 121.096 119.600 0.017 0.000 2.267 3215 M HA 0.644 5.128 4.480 0.006 0.000 0.289 3215 M C -1.690 174.618 176.300 0.014 0.000 1.043 3215 M CA -0.954 54.356 55.300 0.018 0.000 0.928 3215 M CB 2.105 34.716 32.600 0.018 0.000 1.613 3215 M HN 0.637 nan 8.290 nan 0.000 0.450 3216 V N 4.542 124.466 119.914 0.016 0.000 2.680 3216 V HA 1.036 5.160 4.120 0.006 0.000 0.309 3216 V C -1.470 174.636 176.094 0.019 0.000 1.052 3216 V CA -0.045 62.266 62.300 0.017 0.000 0.908 3216 V CB 1.739 33.571 31.823 0.014 0.000 1.001 3216 V HN 1.038 nan 8.190 nan 0.000 0.431 3217 A N 3.955 126.788 122.820 0.020 0.000 2.574 3217 A HA 0.908 5.231 4.320 0.006 0.000 0.297 3217 A C -0.288 177.305 177.584 0.015 0.000 1.062 3217 A CA -0.196 51.852 52.037 0.017 0.000 0.686 3217 A CB 1.826 20.834 19.000 0.013 0.000 1.285 3217 A HN 1.726 nan 8.150 nan 0.000 0.403 3218 G N 0.069 108.874 108.800 0.009 0.000 2.372 3218 G HA2 0.533 4.496 3.960 0.006 0.000 0.323 3218 G HA3 0.533 4.496 3.960 0.006 0.000 0.323 3218 G C -0.456 174.435 174.900 -0.017 0.000 1.152 3218 G CA -0.457 44.641 45.100 -0.003 0.000 0.906 3218 G HN 1.057 nan 8.290 nan 0.000 0.460 3219 V N 4.372 124.266 119.914 -0.033 0.000 2.400 3219 V HA -0.005 4.118 4.120 0.006 0.000 0.263 3219 V C 1.531 177.605 176.094 -0.034 0.000 1.026 3219 V CA 0.135 62.410 62.300 -0.042 0.000 1.077 3219 V CB 0.257 32.036 31.823 -0.072 0.000 1.054 3219 V HN 0.798 nan 8.190 nan 0.000 0.477 3220 I N 4.569 125.130 120.570 -0.015 0.000 2.480 3220 I HA 0.093 4.267 4.170 0.006 0.000 0.251 3220 I C 0.824 176.940 176.117 -0.002 0.000 1.124 3220 I CA 1.196 62.491 61.300 -0.007 0.000 1.444 3220 I CB 0.802 38.807 38.000 0.009 0.000 1.098 3220 I HN 0.493 nan 8.210 nan 0.000 0.428 3221 V N 0.314 120.232 119.914 0.005 0.000 3.112 3221 V HA 0.457 4.580 4.120 0.006 0.000 0.310 3221 V C -1.692 174.404 176.094 0.003 0.000 1.364 3221 V CA -0.664 61.643 62.300 0.011 0.000 1.058 3221 V CB 2.182 34.024 31.823 0.033 0.000 1.079 3221 V HN 0.431 nan 8.190 nan 0.000 0.463 3222 N N 1.343 120.048 118.700 0.009 0.000 2.839 3222 N HA 0.211 4.955 4.740 0.006 0.000 0.258 3222 N C -0.803 174.720 175.510 0.021 0.000 1.150 3222 N CA -0.564 52.488 53.050 0.004 0.000 0.957 3222 N CB 1.454 39.930 38.487 -0.019 0.000 1.560 3222 N HN 0.781 nan 8.380 nan 0.000 0.588 3223 R N 2.322 122.843 120.500 0.036 0.000 4.886 3223 R HA 0.137 4.481 4.340 0.006 0.000 0.181 3223 R C 0.016 176.347 176.300 0.052 0.000 1.989 3223 R CA 0.276 56.406 56.100 0.051 0.000 1.623 3223 R CB -0.732 29.608 30.300 0.067 0.000 1.383 3223 R HN 0.699 nan 8.270 nan 0.000 0.847 3224 T N -4.400 110.177 114.554 0.038 0.000 3.759 3224 T HA -0.066 4.288 4.350 0.006 0.000 0.245 3224 T C 0.224 174.941 174.700 0.028 0.000 0.867 3224 T CA -0.570 61.553 62.100 0.037 0.000 1.116 3224 T CB -0.042 68.847 68.868 0.035 0.000 1.028 3224 T HN 0.286 nan 8.240 nan 0.000 0.381 3225 Q N 2.815 122.627 119.800 0.019 0.000 2.362 3225 Q HA 0.066 4.410 4.340 0.006 0.000 0.305 3225 Q C 1.024 177.035 176.000 0.018 0.000 1.120 3225 Q CA -0.172 55.640 55.803 0.015 0.000 1.011 3225 Q CB 0.632 29.374 28.738 0.005 0.000 1.048 3225 Q HN 0.365 nan 8.270 nan 0.000 0.386 3226 Q N 2.380 122.191 119.800 0.018 0.000 1.900 3226 Q HA -0.215 4.128 4.340 0.006 0.000 0.219 3226 Q C 0.290 176.301 176.000 0.017 0.000 1.012 3226 Q CA 1.684 57.498 55.803 0.019 0.000 0.876 3226 Q CB -0.656 28.092 28.738 0.017 0.000 0.952 3226 Q HN 0.820 nan 8.270 nan 0.000 0.419 3227 E N 1.125 121.333 120.200 0.014 0.000 2.568 3227 E HA 0.044 4.398 4.350 0.006 0.000 0.262 3227 E C -0.328 176.279 176.600 0.012 0.000 0.961 3227 E CA -0.039 56.368 56.400 0.012 0.000 0.945 3227 E CB 0.109 29.815 29.700 0.010 0.000 0.924 3227 E HN 0.236 nan 8.360 nan 0.000 0.467 3228 I N 5.035 125.612 120.570 0.013 0.000 2.519 3228 I HA 0.251 4.425 4.170 0.006 0.000 0.287 3228 I C -1.865 174.257 176.117 0.009 0.000 1.047 3228 I CA -2.306 59.002 61.300 0.013 0.000 1.381 3228 I CB 0.536 38.546 38.000 0.017 0.000 1.417 3228 I HN 0.704 nan 8.210 nan 0.000 0.540 3229 P HA 0.026 nan 4.420 nan 0.000 0.286 3229 P C -1.463 175.838 177.300 0.001 0.000 1.394 3229 P CA 0.362 63.462 63.100 0.001 0.000 0.763 3229 P CB -0.105 31.594 31.700 -0.002 0.000 1.632 3230 N N -4.467 114.233 118.700 -0.001 0.000 5.094 3230 N HA 0.299 5.043 4.740 0.006 0.000 0.159 3230 N C -0.021 175.487 175.510 -0.003 0.000 1.016 3230 N CA -0.028 53.022 53.050 -0.000 0.000 1.158 3230 N CB -0.228 38.259 38.487 -0.000 0.000 1.540 3230 N HN 0.204 nan 8.380 nan 0.000 0.969 3231 A N 2.156 124.976 122.820 0.000 0.000 1.978 3231 A HA -0.185 4.139 4.320 0.006 0.000 0.220 3231 A C 1.551 179.133 177.584 -0.003 0.000 1.170 3231 A CA 1.764 53.801 52.037 -0.000 0.000 0.636 3231 A CB -0.658 18.344 19.000 0.003 0.000 0.810 3231 A HN 0.850 nan 8.150 nan 0.000 0.448 3232 E N -1.380 118.819 120.200 -0.002 0.000 2.160 3232 E HA -0.141 4.212 4.350 0.006 0.000 0.195 3232 E C 1.232 177.829 176.600 -0.005 0.000 0.991 3232 E CA 1.399 57.798 56.400 -0.002 0.000 0.810 3232 E CB -0.193 29.506 29.700 -0.000 0.000 0.742 3232 E HN 0.460 nan 8.360 nan 0.000 0.466 3233 T N -0.449 114.099 114.554 -0.009 0.000 3.248 3233 T HA 0.231 4.584 4.350 0.006 0.000 0.271 3233 T C 0.635 175.319 174.700 -0.027 0.000 1.005 3233 T CA -0.241 61.848 62.100 -0.017 0.000 0.902 3233 T CB -0.057 68.800 68.868 -0.019 0.000 1.102 3233 T HN 0.024 nan 8.240 nan 0.000 0.548 3234 M N 0.061 119.650 119.600 -0.019 0.000 2.428 3234 M HA 0.319 4.802 4.480 0.006 0.000 0.239 3234 M C 1.211 177.499 176.300 -0.020 0.000 1.121 3234 M CA 0.228 55.515 55.300 -0.021 0.000 1.019 3234 M CB 0.170 32.764 32.600 -0.010 0.000 1.485 3234 M HN -0.092 nan 8.290 nan 0.000 0.484 3235 K N 0.079 120.469 120.400 -0.017 0.000 2.459 3235 K HA -0.052 4.271 4.320 0.006 0.000 0.193 3235 K C 1.438 178.034 176.600 -0.006 0.000 1.030 3235 K CA 0.481 56.764 56.287 -0.008 0.000 1.026 3235 K CB -0.151 32.349 32.500 -0.000 0.000 0.809 3235 K HN 0.480 nan 8.250 nan 0.000 0.504 3236 Q N 1.062 120.838 119.800 -0.039 0.000 2.197 3236 Q HA -0.222 4.122 4.340 0.006 0.000 0.211 3236 Q C 1.930 177.921 176.000 -0.015 0.000 0.993 3236 Q CA 2.451 58.201 55.803 -0.089 0.000 0.883 3236 Q CB -0.387 28.216 28.738 -0.225 0.000 0.916 3236 Q HN 0.310 nan 8.270 nan 0.000 0.418 3237 T N -0.872 113.677 114.554 -0.010 0.000 2.760 3237 T HA -0.254 4.099 4.350 0.006 0.000 0.269 3237 T C 1.211 175.935 174.700 0.041 0.000 1.047 3237 T CA 1.789 63.899 62.100 0.017 0.000 1.139 3237 T CB -0.139 68.731 68.868 0.003 0.000 0.855 3237 T HN 0.490 nan 8.240 nan 0.000 0.471 3238 E N 0.479 120.702 120.200 0.038 0.000 1.994 3238 E HA -0.034 4.320 4.350 0.006 0.000 0.197 3238 E C 2.511 179.149 176.600 0.062 0.000 0.982 3238 E CA 1.238 57.658 56.400 0.034 0.000 0.855 3238 E CB -0.393 29.319 29.700 0.021 0.000 0.806 3238 E HN 0.397 nan 8.360 nan 0.000 0.495 3239 S N 0.002 115.759 115.700 0.094 0.000 2.484 3239 S HA -0.159 4.314 4.470 0.006 0.000 0.250 3239 S C 0.957 175.577 174.600 0.033 0.000 0.995 3239 S CA 1.172 59.419 58.200 0.078 0.000 0.967 3239 S CB -0.255 63.010 63.200 0.109 0.000 0.752 3239 S HN 0.256 nan 8.310 nan 0.000 0.517 3240 H N 0.092 119.154 119.070 -0.013 0.000 4.112 3240 H HA 0.547 5.107 4.556 0.006 0.000 0.171 3240 H C 2.197 177.517 175.328 -0.012 0.000 1.324 3240 H CA 0.361 56.403 56.048 -0.011 0.000 1.445 3240 H CB -1.055 28.703 29.762 -0.006 0.000 1.557 3240 H HN 0.144 nan 8.280 nan 0.000 0.421 3241 A N 0.672 123.587 122.820 0.158 0.000 1.882 3241 A HA -0.263 4.061 4.320 0.006 0.000 0.220 3241 A C 2.474 180.079 177.584 0.034 0.000 1.253 3241 A CA 3.005 55.084 52.037 0.070 0.000 0.664 3241 A CB -1.395 17.633 19.000 0.047 0.000 0.838 3241 A HN 0.240 nan 8.150 nan 0.000 0.460 3242 V N 0.447 120.376 119.914 0.026 0.000 2.252 3242 V HA -0.310 3.814 4.120 0.006 0.000 0.249 3242 V C 2.689 178.777 176.094 -0.010 0.000 1.056 3242 V CA 2.501 64.800 62.300 -0.001 0.000 1.022 3242 V CB -0.760 31.057 31.823 -0.010 0.000 0.641 3242 V HN 0.575 nan 8.190 nan 0.000 0.445 3243 K N 0.198 120.594 120.400 -0.006 0.000 1.991 3243 K HA -0.173 4.150 4.320 0.006 0.000 0.212 3243 K C 2.045 178.628 176.600 -0.028 0.000 1.049 3243 K CA 1.830 58.101 56.287 -0.027 0.000 0.932 3243 K CB -0.750 31.721 32.500 -0.048 0.000 0.717 3243 K HN 0.318 nan 8.250 nan 0.000 0.441 3244 I N 1.072 121.631 120.570 -0.019 0.000 2.091 3244 I HA -0.276 3.897 4.170 0.006 0.000 0.240 3244 I C 2.572 178.678 176.117 -0.018 0.000 1.046 3244 I CA 1.223 62.513 61.300 -0.017 0.000 1.306 3244 I CB -1.722 36.281 38.000 0.005 0.000 1.018 3244 I HN 0.011 nan 8.210 nan 0.000 0.404 3245 V N 0.520 120.427 119.914 -0.012 0.000 2.392 3245 V HA -0.223 3.900 4.120 0.006 0.000 0.249 3245 V C 2.575 178.655 176.094 -0.023 0.000 1.059 3245 V CA 1.693 63.984 62.300 -0.015 0.000 1.051 3245 V CB -0.156 31.660 31.823 -0.010 0.000 0.658 3245 V HN 0.234 nan 8.190 nan 0.000 0.455 3246 V N -0.064 119.834 119.914 -0.026 0.000 2.427 3246 V HA -0.151 3.972 4.120 0.006 0.000 0.248 3246 V C 2.663 178.740 176.094 -0.029 0.000 1.051 3246 V CA 2.208 64.490 62.300 -0.029 0.000 1.048 3246 V CB -0.630 31.174 31.823 -0.031 0.000 0.666 3246 V HN 0.596 nan 8.190 nan 0.000 0.456 3247 E N 0.491 120.673 120.200 -0.031 0.000 2.028 3247 E HA -0.131 4.222 4.350 0.006 0.000 0.190 3247 E C 2.352 178.932 176.600 -0.033 0.000 0.984 3247 E CA 1.450 57.831 56.400 -0.033 0.000 0.800 3247 E CB -0.276 29.402 29.700 -0.037 0.000 0.758 3247 E HN 0.463 nan 8.360 nan 0.000 0.448 3248 A N 1.578 124.378 122.820 -0.034 0.000 1.892 3248 A HA -0.216 4.108 4.320 0.006 0.000 0.218 3248 A C 2.470 180.031 177.584 -0.038 0.000 1.188 3248 A CA 2.783 54.797 52.037 -0.038 0.000 0.631 3248 A CB -0.942 18.037 19.000 -0.035 0.000 0.822 3248 A HN 0.345 nan 8.150 nan 0.000 0.447 3249 A N -0.610 122.190 122.820 -0.034 0.000 1.940 3249 A HA -0.208 4.115 4.320 0.006 0.000 0.219 3249 A C 2.223 179.786 177.584 -0.034 0.000 1.176 3249 A CA 1.629 53.645 52.037 -0.035 0.000 0.631 3249 A CB -0.525 18.454 19.000 -0.035 0.000 0.814 3249 A HN 0.581 nan 8.150 nan 0.000 0.446 3250 R N -0.619 119.862 120.500 -0.031 0.000 2.097 3250 R HA -0.177 4.166 4.340 0.006 0.000 0.236 3250 R C 2.511 178.794 176.300 -0.028 0.000 1.135 3250 R CA 1.801 57.885 56.100 -0.028 0.000 0.934 3250 R CB -0.447 29.837 30.300 -0.027 0.000 0.846 3250 R HN 0.542 nan 8.270 nan 0.000 0.431 3251 R N 0.899 121.379 120.500 -0.032 0.000 2.132 3251 R HA -0.189 4.154 4.340 0.006 0.000 0.233 3251 R C 2.215 178.495 176.300 -0.033 0.000 1.125 3251 R CA 1.860 57.940 56.100 -0.034 0.000 0.914 3251 R CB -1.070 29.204 30.300 -0.043 0.000 0.845 3251 R HN 0.275 nan 8.270 nan 0.000 0.431 3252 L N 0.428 121.629 121.223 -0.037 0.000 2.762 3252 L HA 0.189 4.533 4.340 0.006 0.000 0.250 3252 L C 0.777 177.630 176.870 -0.028 0.000 1.160 3252 L CA 0.692 55.512 54.840 -0.033 0.000 0.951 3252 L CB -0.441 41.595 42.059 -0.038 0.000 1.148 3252 L HN 0.015 nan 8.230 nan 0.000 0.424 3253 L N 0.000 121.207 121.223 -0.027 0.000 2.949 3253 L HA 0.000 4.343 4.340 0.006 0.000 0.249 3253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3253 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502