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 1h65_1_C DATA FIRST_RESID 8 DATA SEQUENCE VREWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVXGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VXVSRSRAGF TLNIIDTPGL IEGGYINDXA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKK DAQASDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE DKLAAA 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.106 176.094 0.019 0.000 1.182 8 V CA 0.000 62.300 62.300 0.000 0.000 1.235 8 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 9 R N 1.852 122.366 120.500 0.023 0.000 2.590 9 R HA 0.265 4.605 4.340 -0.001 0.000 0.274 9 R C 0.060 176.406 176.300 0.076 0.000 1.061 9 R CA -0.139 55.987 56.100 0.043 0.000 1.081 9 R CB 0.446 30.770 30.300 0.040 0.000 0.984 9 R HN 0.359 nan 8.270 nan 0.000 0.448 10 E N 1.539 121.795 120.200 0.092 0.000 2.415 10 E HA -0.127 4.223 4.350 -0.001 0.000 0.262 10 E C -0.591 176.142 176.600 0.222 0.000 1.038 10 E CA 0.248 56.730 56.400 0.138 0.000 0.921 10 E CB 0.504 30.264 29.700 0.101 0.000 0.950 10 E HN 0.426 nan 8.360 nan 0.000 0.438 11 W N 4.567 125.891 121.300 0.041 0.000 2.081 11 W HA 0.064 4.724 4.660 -0.001 0.000 0.433 11 W C 0.930 177.465 176.519 0.026 0.000 0.876 11 W CA -0.819 56.553 57.345 0.045 0.000 1.631 11 W CB -0.655 28.854 29.460 0.082 0.000 1.757 11 W HN 0.364 nan 8.180 nan 0.000 0.298 12 S N 1.747 117.574 115.700 0.212 0.000 2.436 12 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 12 S C 2.025 176.575 174.600 -0.084 0.000 1.014 12 S CA 0.935 59.149 58.200 0.023 0.000 0.950 12 S CB -0.511 62.710 63.200 0.035 0.000 0.784 12 S HN 0.477 nan 8.310 nan 0.000 0.504 13 G N 1.901 110.720 108.800 0.032 0.000 2.479 13 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.220 13 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.220 13 G C 1.234 175.846 174.900 -0.480 0.000 1.115 13 G CA 0.757 45.792 45.100 -0.108 0.000 0.757 13 G HN 0.593 nan 8.290 nan 0.000 0.560 14 I N 0.404 120.521 120.570 -0.755 0.000 2.916 14 I HA -0.070 4.100 4.170 -0.001 0.000 0.267 14 I C 1.508 177.411 176.117 -0.358 0.000 1.263 14 I CA 0.585 61.455 61.300 -0.717 0.000 1.471 14 I CB 0.016 37.310 38.000 -1.177 0.000 1.089 14 I HN 0.039 nan 8.210 nan 0.000 0.468 15 N N 0.051 118.558 118.700 -0.322 0.000 2.412 15 N HA -0.041 4.699 4.740 -0.001 0.000 0.184 15 N C 1.663 177.059 175.510 -0.191 0.000 1.101 15 N CA 1.346 54.278 53.050 -0.197 0.000 0.881 15 N CB 0.026 38.426 38.487 -0.144 0.000 0.969 15 N HN 0.494 nan 8.380 nan 0.000 0.459 16 T N -2.576 111.788 114.554 -0.316 0.000 3.057 16 T HA 0.150 4.499 4.350 -0.001 0.000 0.254 16 T C 0.714 175.272 174.700 -0.237 0.000 1.094 16 T CA -0.118 61.810 62.100 -0.286 0.000 1.088 16 T CB -0.228 68.431 68.868 -0.349 0.000 0.934 16 T HN -0.190 nan 8.240 nan 0.000 0.497 17 F N 2.752 122.635 119.950 -0.110 0.000 2.485 17 F HA 0.586 5.113 4.527 -0.001 0.000 0.327 17 F C 1.289 177.027 175.800 -0.105 0.000 1.203 17 F CA -1.470 56.460 58.000 -0.116 0.000 1.295 17 F CB -0.050 38.859 39.000 -0.152 0.000 1.191 17 F HN 0.194 nan 8.300 nan 0.000 0.588 18 A N 2.971 125.867 122.820 0.127 0.000 2.483 18 A HA 0.231 4.550 4.320 -0.001 0.000 0.238 18 A C -1.595 175.994 177.584 0.009 0.000 1.070 18 A CA -0.988 51.067 52.037 0.030 0.000 0.770 18 A CB -0.376 18.622 19.000 -0.002 0.000 1.008 18 A HN 0.600 nan 8.150 nan 0.000 0.497 19 P HA -0.273 nan 4.420 nan 0.000 0.216 19 P C 1.737 179.013 177.300 -0.039 0.000 1.157 19 P CA 2.750 65.835 63.100 -0.025 0.000 0.880 19 P CB 0.102 31.787 31.700 -0.025 0.000 0.791 20 A N -1.247 121.547 122.820 -0.043 0.000 1.883 20 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 20 A C 2.283 179.818 177.584 -0.082 0.000 1.186 20 A CA 2.681 54.684 52.037 -0.056 0.000 0.624 20 A CB -1.873 17.096 19.000 -0.052 0.000 0.822 20 A HN 0.177 nan 8.150 nan 0.000 0.444 21 T N -0.633 113.858 114.554 -0.105 0.000 2.821 21 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 21 T C 2.073 176.662 174.700 -0.185 0.000 1.046 21 T CA 1.530 63.520 62.100 -0.183 0.000 1.139 21 T CB -0.237 68.470 68.868 -0.269 0.000 0.871 21 T HN 0.661 nan 8.240 nan 0.000 0.454 22 Q N 0.508 120.249 119.800 -0.098 0.000 2.096 22 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 22 Q C 2.125 178.065 176.000 -0.101 0.000 0.982 22 Q CA 1.789 57.548 55.803 -0.073 0.000 0.850 22 Q CB -0.240 28.484 28.738 -0.024 0.000 0.901 22 Q HN 0.419 nan 8.270 nan 0.000 0.422 23 T N 0.714 115.218 114.554 -0.084 0.000 2.857 23 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 23 T C 1.508 176.157 174.700 -0.085 0.000 1.048 23 T CA 1.314 63.369 62.100 -0.076 0.000 1.139 23 T CB -0.025 68.808 68.868 -0.058 0.000 0.874 23 T HN 0.313 nan 8.240 nan 0.000 0.455 24 K N 0.947 121.288 120.400 -0.099 0.000 2.026 24 K HA 0.042 4.362 4.320 -0.001 0.000 0.208 24 K C 2.244 178.777 176.600 -0.112 0.000 1.048 24 K CA 1.022 57.249 56.287 -0.099 0.000 0.929 24 K CB -0.398 32.036 32.500 -0.110 0.000 0.713 24 K HN 0.273 nan 8.250 nan 0.000 0.439 25 L N 1.031 122.166 121.223 -0.147 0.000 2.012 25 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 25 L C 2.402 179.209 176.870 -0.105 0.000 1.073 25 L CA 1.199 55.959 54.840 -0.132 0.000 0.748 25 L CB -0.576 41.371 42.059 -0.186 0.000 0.891 25 L HN 0.195 nan 8.230 nan 0.000 0.431 26 L N -0.508 120.648 121.223 -0.112 0.000 2.083 26 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 26 L C 2.529 179.346 176.870 -0.089 0.000 1.083 26 L CA 1.274 56.056 54.840 -0.095 0.000 0.752 26 L CB -0.506 41.502 42.059 -0.086 0.000 0.899 26 L HN 0.322 nan 8.230 nan 0.000 0.433 27 E N 0.153 120.304 120.200 -0.082 0.000 2.072 27 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 27 E C 2.357 178.907 176.600 -0.082 0.000 0.985 27 E CA 0.946 57.304 56.400 -0.071 0.000 0.801 27 E CB -0.089 29.575 29.700 -0.060 0.000 0.750 27 E HN 0.461 nan 8.360 nan 0.000 0.452 28 L N 0.358 121.526 121.223 -0.092 0.000 2.046 28 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 28 L C 2.218 178.992 176.870 -0.160 0.000 1.077 28 L CA 0.500 55.279 54.840 -0.101 0.000 0.747 28 L CB -0.249 41.758 42.059 -0.088 0.000 0.896 28 L HN 0.153 nan 8.230 nan 0.000 0.432 29 L N -0.021 121.079 121.223 -0.206 0.000 2.362 29 L HA -0.071 4.268 4.340 -0.001 0.000 0.219 29 L C 2.353 179.067 176.870 -0.261 0.000 1.134 29 L CA 1.530 56.144 54.840 -0.376 0.000 0.807 29 L CB -1.242 40.616 42.059 -0.336 0.000 0.927 29 L HN 0.165 nan 8.230 nan 0.000 0.447 30 G N 0.062 108.776 108.800 -0.144 0.000 2.404 30 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.213 30 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.213 30 G C 1.324 176.183 174.900 -0.068 0.000 1.189 30 G CA 0.698 45.746 45.100 -0.086 0.000 0.796 30 G HN 0.585 nan 8.290 nan 0.000 0.532 31 N N 0.859 119.519 118.700 -0.066 0.000 2.205 31 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 31 N C 2.013 177.501 175.510 -0.036 0.000 1.015 31 N CA 1.113 54.137 53.050 -0.043 0.000 0.862 31 N CB -0.532 37.931 38.487 -0.039 0.000 0.986 31 N HN 0.393 nan 8.380 nan 0.000 0.429 32 L N -0.122 121.059 121.223 -0.069 0.000 1.994 32 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 32 L C 2.656 179.542 176.870 0.026 0.000 1.071 32 L CA 1.401 56.222 54.840 -0.031 0.000 0.745 32 L CB -0.380 41.606 42.059 -0.122 0.000 0.892 32 L HN 0.259 nan 8.230 nan 0.000 0.431 33 K N -0.168 120.237 120.400 0.008 0.000 2.211 33 K HA -0.174 4.146 4.320 -0.001 0.000 0.203 33 K C 1.946 178.566 176.600 0.033 0.000 1.050 33 K CA 1.000 57.321 56.287 0.056 0.000 0.945 33 K CB 0.132 32.663 32.500 0.052 0.000 0.732 33 K HN 0.378 nan 8.250 nan 0.000 0.451 34 Q N -0.172 119.634 119.800 0.010 0.000 2.472 34 Q HA -0.044 4.296 4.340 -0.001 0.000 0.208 34 Q C 0.558 176.565 176.000 0.012 0.000 0.958 34 Q CA 0.563 56.370 55.803 0.007 0.000 0.932 34 Q CB 0.482 29.218 28.738 -0.003 0.000 1.007 34 Q HN 0.219 nan 8.270 nan 0.000 0.508 35 E N 0.238 120.449 120.200 0.019 0.000 2.501 35 E HA 0.012 4.362 4.350 -0.001 0.000 0.201 35 E C -0.608 176.010 176.600 0.029 0.000 1.016 35 E CA 0.111 56.523 56.400 0.021 0.000 0.920 35 E CB 0.686 30.399 29.700 0.022 0.000 1.023 35 E HN 0.218 nan 8.360 nan 0.000 0.474 36 D N 0.277 120.699 120.400 0.036 0.000 2.835 36 D HA -0.123 4.517 4.640 -0.001 0.000 0.230 36 D C -0.509 175.824 176.300 0.054 0.000 1.130 36 D CA 0.404 54.427 54.000 0.039 0.000 0.738 36 D CB -1.521 39.293 40.800 0.022 0.000 1.090 36 D HN 0.002 nan 8.370 nan 0.000 0.433 37 V N 1.703 121.671 119.914 0.090 0.000 2.326 37 V HA 0.229 4.349 4.120 -0.001 0.000 0.281 37 V C 0.992 177.229 176.094 0.239 0.000 1.015 37 V CA -0.632 61.747 62.300 0.131 0.000 0.823 37 V CB 1.579 33.492 31.823 0.149 0.000 1.009 37 V HN 0.073 nan 8.190 nan 0.000 0.436 38 N N 2.185 120.966 118.700 0.136 0.000 2.205 38 N HA 0.112 4.851 4.740 -0.001 0.000 0.201 38 N C 0.374 175.711 175.510 -0.288 0.000 1.128 38 N CA 0.128 53.246 53.050 0.114 0.000 0.867 38 N CB 1.468 39.982 38.487 0.044 0.000 0.996 38 N HN 0.591 nan 8.380 nan 0.000 0.503 39 S N 0.293 115.804 115.700 -0.314 0.000 2.588 39 S HA 0.699 5.169 4.470 -0.001 0.000 0.275 39 S C -1.741 172.673 174.600 -0.310 0.000 1.130 39 S CA -0.648 57.246 58.200 -0.509 0.000 0.855 39 S CB 1.392 64.438 63.200 -0.257 0.000 1.116 39 S HN 0.104 nan 8.310 nan 0.000 0.472 40 L N 2.997 124.039 121.223 -0.303 0.000 2.661 40 L HA 0.455 4.795 4.340 -0.001 0.000 0.263 40 L C -1.287 175.540 176.870 -0.072 0.000 0.956 40 L CA -0.118 54.691 54.840 -0.050 0.000 0.918 40 L CB 1.944 44.129 42.059 0.211 0.000 1.280 40 L HN 0.756 nan 8.230 nan 0.000 0.416 41 T N 5.551 120.072 114.554 -0.056 0.000 2.767 41 T HA 0.594 4.943 4.350 -0.001 0.000 0.284 41 T C -0.178 174.495 174.700 -0.045 0.000 0.973 41 T CA -0.137 61.929 62.100 -0.057 0.000 0.996 41 T CB 1.058 69.891 68.868 -0.057 0.000 0.927 41 T HN 0.308 nan 8.240 nan 0.000 0.456 42 I N 3.670 124.215 120.570 -0.041 0.000 2.404 42 I HA 0.448 4.617 4.170 -0.001 0.000 0.293 42 I C -0.805 175.283 176.117 -0.049 0.000 0.992 42 I CA -1.077 60.201 61.300 -0.038 0.000 1.149 42 I CB 1.753 39.743 38.000 -0.015 0.000 1.315 42 I HN 0.310 nan 8.210 nan 0.000 0.446 43 L N 8.289 129.467 121.223 -0.075 0.000 2.305 43 L HA 0.625 4.965 4.340 -0.001 0.000 0.284 43 L C -0.476 176.353 176.870 -0.069 0.000 1.013 43 L CA -0.183 54.603 54.840 -0.090 0.000 0.819 43 L CB 1.428 43.378 42.059 -0.182 0.000 1.227 43 L HN 0.336 nan 8.230 nan 0.000 0.417 47 K N -0.720 119.587 120.400 -0.155 0.000 2.318 47 K HA 0.539 4.859 4.320 -0.001 0.000 0.243 47 K C 0.648 177.209 176.600 -0.065 0.000 1.047 47 K CA 0.057 56.298 56.287 -0.078 0.000 0.937 47 K CB 0.441 32.908 32.500 -0.055 0.000 1.225 47 K HN 0.611 nan 8.250 nan 0.000 0.506 48 G N -1.193 107.581 108.800 -0.043 0.000 2.395 48 G HA2 0.417 4.376 3.960 -0.001 0.000 0.283 48 G HA3 0.417 4.376 3.960 -0.001 0.000 0.283 48 G C 0.503 175.382 174.900 -0.035 0.000 1.178 48 G CA -0.022 45.056 45.100 -0.036 0.000 0.837 48 G HN 0.709 nan 8.290 nan 0.000 0.518 49 G N -0.248 108.533 108.800 -0.032 0.000 2.160 49 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.251 49 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.251 49 G C 0.950 175.842 174.900 -0.013 0.000 1.008 49 G CA 0.988 46.072 45.100 -0.026 0.000 0.724 49 G HN 1.917 nan 8.290 nan 0.000 0.514 50 V N -3.327 116.577 119.914 -0.017 0.000 3.650 50 V HA 0.636 4.756 4.120 -0.001 0.000 0.271 50 V C 1.736 177.855 176.094 0.041 0.000 1.281 50 V CA 1.135 63.436 62.300 0.001 0.000 1.120 50 V CB 0.174 31.977 31.823 -0.034 0.000 0.856 50 V HN 2.196 nan 8.190 nan 0.000 0.443 51 G N 0.698 109.505 108.800 0.012 0.000 2.145 51 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.176 51 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.176 51 G C 0.504 175.396 174.900 -0.014 0.000 1.013 51 G CA 0.320 45.417 45.100 -0.005 0.000 0.689 51 G HN 0.469 nan 8.290 nan 0.000 0.506 52 K N 0.410 120.797 120.400 -0.022 0.000 1.985 52 K HA -0.035 4.284 4.320 -0.001 0.000 0.210 52 K C 2.643 179.239 176.600 -0.008 0.000 1.047 52 K CA 1.754 58.028 56.287 -0.022 0.000 0.932 52 K CB -0.283 32.192 32.500 -0.043 0.000 0.716 52 K HN 0.292 nan 8.250 nan 0.000 0.439 53 S N 0.946 116.637 115.700 -0.015 0.000 2.382 53 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 53 S C 2.119 176.727 174.600 0.013 0.000 1.027 53 S CA 1.395 59.591 58.200 -0.007 0.000 0.991 53 S CB -0.194 62.995 63.200 -0.018 0.000 0.823 53 S HN 0.213 nan 8.310 nan 0.000 0.469 54 S N 1.274 116.980 115.700 0.009 0.000 2.368 54 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 54 S C 2.124 176.769 174.600 0.076 0.000 1.030 54 S CA 1.493 59.710 58.200 0.027 0.000 0.999 54 S CB -0.661 62.534 63.200 -0.008 0.000 0.844 54 S HN 0.585 nan 8.310 nan 0.000 0.459 55 T N 2.036 116.630 114.554 0.067 0.000 2.746 55 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 55 T C 1.930 176.719 174.700 0.149 0.000 1.039 55 T CA 1.115 63.290 62.100 0.125 0.000 1.142 55 T CB -0.399 68.518 68.868 0.082 0.000 0.866 55 T HN 0.179 nan 8.240 nan 0.000 0.444 56 V N 2.494 122.462 119.914 0.089 0.000 2.295 56 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 56 V C 2.432 178.588 176.094 0.102 0.000 1.049 56 V CA 1.565 63.910 62.300 0.075 0.000 1.024 56 V CB -0.602 31.238 31.823 0.028 0.000 0.648 56 V HN 0.440 nan 8.190 nan 0.000 0.447 57 N N 0.576 119.334 118.700 0.096 0.000 2.166 57 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 57 N C 2.130 177.740 175.510 0.166 0.000 1.019 57 N CA 1.797 54.910 53.050 0.104 0.000 0.856 57 N CB -0.477 38.054 38.487 0.074 0.000 0.993 57 N HN 0.630 nan 8.380 nan 0.000 0.426 58 S N 0.146 115.981 115.700 0.226 0.000 2.428 58 S HA 0.019 4.489 4.470 -0.001 0.000 0.230 58 S C 1.821 176.664 174.600 0.405 0.000 1.014 58 S CA 0.330 58.724 58.200 0.324 0.000 0.957 58 S CB -0.084 63.399 63.200 0.471 0.000 0.784 58 S HN 0.063 nan 8.310 nan 0.000 0.499 59 I N 1.758 122.534 120.570 0.343 0.000 2.333 59 I HA 0.036 4.205 4.170 -0.001 0.000 0.246 59 I C 2.223 178.661 176.117 0.534 0.000 1.106 59 I CA 0.699 62.221 61.300 0.370 0.000 1.411 59 I CB -0.967 37.162 38.000 0.215 0.000 1.082 59 I HN 0.309 nan 8.210 nan 0.000 0.420 60 I N 0.825 121.595 120.570 0.334 0.000 2.546 60 I HA -0.073 4.097 4.170 -0.001 0.000 0.255 60 I C 1.859 178.278 176.117 0.504 0.000 1.163 60 I CA 1.336 62.835 61.300 0.331 0.000 1.457 60 I CB -1.403 36.658 38.000 0.101 0.000 1.092 60 I HN 0.434 nan 8.210 nan 0.000 0.434 61 G N 1.730 110.679 108.800 0.248 0.000 2.141 61 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.242 61 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.242 61 G C 0.060 174.897 174.900 -0.105 0.000 0.982 61 G CA 0.387 45.371 45.100 -0.193 0.000 0.662 61 G HN 0.562 nan 8.290 nan 0.000 0.527 62 E N -1.358 118.857 120.200 0.025 0.000 2.392 62 E HA 0.546 4.895 4.350 -0.001 0.000 0.279 62 E C -0.363 176.256 176.600 0.033 0.000 0.964 62 E CA -1.354 55.055 56.400 0.015 0.000 0.777 62 E CB 0.956 30.672 29.700 0.027 0.000 1.249 62 E HN 0.102 nan 8.360 nan 0.000 0.449 63 R N 1.373 121.885 120.500 0.020 0.000 4.559 63 R HA 0.035 4.374 4.340 -0.001 0.000 0.177 63 R C 1.244 177.554 176.300 0.017 0.000 1.875 63 R CA 0.212 56.325 56.100 0.021 0.000 1.509 63 R CB -0.466 29.842 30.300 0.014 0.000 1.395 63 R HN 0.481 nan 8.270 nan 0.000 0.830 64 V N -1.522 118.405 119.914 0.021 0.000 2.871 64 V HA -0.018 4.101 4.120 -0.001 0.000 0.256 64 V C 0.960 177.056 176.094 0.003 0.000 1.082 64 V CA 0.374 62.682 62.300 0.013 0.000 1.105 64 V CB -0.322 31.508 31.823 0.012 0.000 0.713 64 V HN 0.158 nan 8.190 nan 0.000 0.473 65 V N -2.605 117.310 119.914 0.002 0.000 2.960 65 V HA 0.718 4.838 4.120 -0.001 0.000 0.315 65 V C 0.101 176.191 176.094 -0.008 0.000 1.087 65 V CA -0.299 61.995 62.300 -0.009 0.000 0.982 65 V CB 1.386 33.198 31.823 -0.017 0.000 1.039 65 V HN 0.230 nan 8.190 nan 0.000 0.437 66 S N 2.464 118.155 115.700 -0.015 0.000 2.549 66 S HA 0.602 5.072 4.470 -0.001 0.000 0.279 66 S C -0.272 174.318 174.600 -0.017 0.000 1.321 66 S CA -0.420 57.772 58.200 -0.013 0.000 1.054 66 S CB -0.373 62.818 63.200 -0.014 0.000 0.899 66 S HN 1.096 nan 8.310 nan 0.000 0.497 67 I N 1.449 122.008 120.570 -0.018 0.000 2.647 67 I HA 0.745 4.914 4.170 -0.001 0.000 0.295 67 I C -0.612 175.478 176.117 -0.046 0.000 1.078 67 I CA -0.727 60.554 61.300 -0.032 0.000 1.048 67 I CB 2.157 40.139 38.000 -0.030 0.000 1.239 67 I HN 0.532 nan 8.210 nan 0.000 0.421 68 S N 4.379 120.036 115.700 -0.071 0.000 2.547 68 S HA 0.693 5.163 4.470 -0.001 0.000 0.281 68 S C -2.251 172.207 174.600 -0.238 0.000 1.118 68 S CA -0.869 57.267 58.200 -0.107 0.000 0.947 68 S CB 1.853 65.027 63.200 -0.043 0.000 1.053 68 S HN 0.677 nan 8.310 nan 0.000 0.482 69 P HA 0.347 nan 4.420 nan 0.000 0.251 69 P C -0.219 176.429 177.300 -1.087 0.000 1.223 69 P CA 0.293 62.859 63.100 -0.890 0.000 0.796 69 P CB 0.085 31.016 31.700 -1.281 0.000 1.068 70 F N -2.703 117.255 119.950 0.014 0.000 2.533 70 F HA 0.229 4.755 4.527 -0.001 0.000 0.313 70 F C 0.844 176.648 175.800 0.007 0.000 0.834 70 F CA -0.510 57.497 58.000 0.011 0.000 1.061 70 F CB -0.551 38.455 39.000 0.010 0.000 0.915 70 F HN -0.361 nan 8.300 nan 0.000 0.693 71 Q N 1.969 121.887 119.800 0.196 0.000 2.417 71 Q HA 0.380 4.720 4.340 -0.001 0.000 0.241 71 Q C -0.226 175.805 176.000 0.051 0.000 1.008 71 Q CA -0.212 55.659 55.803 0.113 0.000 0.901 71 Q CB 0.952 29.750 28.738 0.102 0.000 1.259 71 Q HN 0.095 nan 8.270 nan 0.000 0.489 72 S N 1.423 117.147 115.700 0.039 0.000 2.565 72 S HA 0.089 4.558 4.470 -0.001 0.000 0.274 72 S C -0.241 174.363 174.600 0.007 0.000 1.309 72 S CA -0.687 57.524 58.200 0.018 0.000 1.043 72 S CB 0.653 63.863 63.200 0.018 0.000 0.939 72 S HN 0.396 nan 8.310 nan 0.000 0.504 73 E N 0.916 121.113 120.200 -0.005 0.000 2.459 73 E HA 0.224 4.574 4.350 -0.001 0.000 0.264 73 E C 0.844 177.436 176.600 -0.013 0.000 1.055 73 E CA -0.084 56.307 56.400 -0.014 0.000 0.957 73 E CB 0.324 30.010 29.700 -0.024 0.000 0.952 73 E HN 0.691 nan 8.360 nan 0.000 0.448 74 G N 1.817 110.605 108.800 -0.020 0.000 2.539 74 G HA2 0.136 4.095 3.960 -0.001 0.000 0.258 74 G HA3 0.136 4.095 3.960 -0.001 0.000 0.258 74 G C -1.456 173.426 174.900 -0.030 0.000 1.202 74 G CA -0.954 44.133 45.100 -0.021 0.000 0.851 74 G HN 0.435 nan 8.290 nan 0.000 0.556 75 P HA 0.009 nan 4.420 nan 0.000 0.236 75 P C 0.528 177.798 177.300 -0.050 0.000 1.177 75 P CA 0.292 63.374 63.100 -0.029 0.000 0.773 75 P CB 0.555 32.246 31.700 -0.015 0.000 0.878 76 R N 1.793 122.254 120.500 -0.065 0.000 2.265 76 R HA 0.333 4.673 4.340 -0.001 0.000 0.314 76 R C -2.009 174.180 176.300 -0.186 0.000 1.053 76 R CA -1.698 54.339 56.100 -0.105 0.000 0.931 76 R CB 0.607 30.859 30.300 -0.081 0.000 1.024 76 R HN 0.161 nan 8.270 nan 0.000 0.457 77 P HA 0.220 nan 4.420 nan 0.000 0.281 77 P C -0.740 176.159 177.300 -0.667 0.000 1.249 77 P CA -0.311 62.492 63.100 -0.496 0.000 0.810 77 P CB 1.440 32.749 31.700 -0.651 0.000 1.008 81 S N 5.203 120.865 115.700 -0.063 0.000 2.473 81 S HA 0.827 5.296 4.470 -0.001 0.000 0.307 81 S C -0.708 173.833 174.600 -0.098 0.000 1.094 81 S CA -0.945 57.199 58.200 -0.093 0.000 1.070 81 S CB 1.869 65.031 63.200 -0.064 0.000 1.019 81 S HN 0.588 nan 8.310 nan 0.000 0.480 82 R N 1.460 121.870 120.500 -0.150 0.000 2.621 82 R HA 0.582 4.922 4.340 -0.001 0.000 0.284 82 R C -0.973 175.325 176.300 -0.003 0.000 0.998 82 R CA -0.554 55.493 56.100 -0.088 0.000 0.895 82 R CB 1.976 32.121 30.300 -0.258 0.000 1.195 82 R HN 0.595 nan 8.270 nan 0.000 0.450 83 S N 1.463 117.224 115.700 0.101 0.000 2.651 83 S HA 0.702 5.171 4.470 -0.001 0.000 0.291 83 S C -0.442 174.312 174.600 0.257 0.000 1.141 83 S CA -0.737 57.545 58.200 0.136 0.000 1.027 83 S CB 1.852 65.100 63.200 0.080 0.000 1.043 83 S HN 0.490 nan 8.310 nan 0.000 0.530 84 R N 0.671 121.336 120.500 0.274 0.000 2.745 84 R HA 0.489 4.829 4.340 -0.001 0.000 0.290 84 R C -0.613 175.823 176.300 0.226 0.000 1.260 84 R CA 0.523 56.787 56.100 0.273 0.000 1.045 84 R CB 0.007 30.538 30.300 0.386 0.000 1.257 84 R HN 1.087 nan 8.270 nan 0.000 0.400 85 A N 2.870 125.777 122.820 0.145 0.000 2.687 85 A HA 0.006 4.325 4.320 -0.001 0.000 0.299 85 A C 1.359 179.023 177.584 0.134 0.000 1.497 85 A CA 1.866 53.972 52.037 0.114 0.000 0.751 85 A CB -2.094 16.962 19.000 0.093 0.000 1.048 85 A HN 2.385 nan 8.150 nan 0.000 0.464 86 G N -2.933 105.941 108.800 0.123 0.000 2.205 86 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.261 86 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.261 86 G C 0.161 175.140 174.900 0.132 0.000 0.980 86 G CA 0.664 45.826 45.100 0.103 0.000 0.632 86 G HN 2.108 nan 8.290 nan 0.000 0.533 87 F N 2.420 122.399 119.950 0.047 0.000 2.385 87 F HA 0.672 5.198 4.527 -0.001 0.000 0.336 87 F C 0.218 176.044 175.800 0.043 0.000 1.100 87 F CA -0.005 58.023 58.000 0.047 0.000 1.116 87 F CB 1.790 40.832 39.000 0.069 0.000 1.166 87 F HN -0.026 nan 8.300 nan 0.000 0.511 88 T N 7.531 121.594 114.554 -0.818 0.000 2.809 88 T HA 0.429 4.779 4.350 -0.001 0.000 0.284 88 T C -1.322 172.951 174.700 -0.712 0.000 0.992 88 T CA -0.446 61.342 62.100 -0.521 0.000 0.957 88 T CB 1.180 69.859 68.868 -0.316 0.000 0.942 88 T HN 0.544 nan 8.240 nan 0.000 0.439 89 L N 4.504 125.522 121.223 -0.341 0.000 2.272 89 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 89 L C -0.802 175.938 176.870 -0.217 0.000 1.032 89 L CA -0.302 54.401 54.840 -0.228 0.000 0.810 89 L CB 0.723 42.665 42.059 -0.196 0.000 1.205 89 L HN 0.462 nan 8.230 nan 0.000 0.422 90 N N 6.834 125.437 118.700 -0.163 0.000 2.372 90 N HA 0.513 5.252 4.740 -0.001 0.000 0.285 90 N C -1.180 174.282 175.510 -0.081 0.000 1.008 90 N CA -0.224 52.758 53.050 -0.114 0.000 0.880 90 N CB 2.318 40.750 38.487 -0.091 0.000 1.239 90 N HN 0.552 nan 8.380 nan 0.000 0.484 91 I N 2.931 123.460 120.570 -0.068 0.000 2.418 91 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 91 I C -0.166 175.942 176.117 -0.015 0.000 1.008 91 I CA -0.629 60.644 61.300 -0.044 0.000 1.104 91 I CB 1.769 39.737 38.000 -0.053 0.000 1.264 91 I HN 0.260 nan 8.210 nan 0.000 0.438 92 I N 5.025 125.594 120.570 -0.002 0.000 2.307 92 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 92 I C -0.296 175.797 176.117 -0.039 0.000 1.021 92 I CA -0.299 61.008 61.300 0.012 0.000 1.224 92 I CB 1.076 39.121 38.000 0.076 0.000 1.376 92 I HN 0.492 nan 8.210 nan 0.000 0.470 93 D N 5.120 125.477 120.400 -0.072 0.000 2.225 93 D HA 0.505 5.144 4.640 -0.001 0.000 0.249 93 D C -0.363 175.865 176.300 -0.120 0.000 1.052 93 D CA 0.075 54.028 54.000 -0.078 0.000 0.909 93 D CB 1.454 42.213 40.800 -0.069 0.000 1.186 93 D HN 0.618 nan 8.370 nan 0.000 0.431 94 T N -0.157 114.341 114.554 -0.093 0.000 2.896 94 T HA 0.707 5.057 4.350 -0.001 0.000 0.297 94 T C -2.832 171.825 174.700 -0.073 0.000 1.108 94 T CA -1.914 60.127 62.100 -0.097 0.000 1.004 94 T CB 1.598 70.430 68.868 -0.060 0.000 1.159 94 T HN 0.054 nan 8.240 nan 0.000 0.499 95 P HA 0.390 nan 4.420 nan 0.000 0.274 95 P C 0.472 177.749 177.300 -0.038 0.000 1.237 95 P CA -0.121 62.951 63.100 -0.047 0.000 0.793 95 P CB 0.156 31.832 31.700 -0.040 0.000 0.977 96 G N 1.220 109.999 108.800 -0.035 0.000 2.432 96 G HA2 0.041 4.001 3.960 -0.001 0.000 0.239 96 G HA3 0.041 4.001 3.960 -0.001 0.000 0.239 96 G C 0.872 175.760 174.900 -0.019 0.000 1.291 96 G CA -0.343 44.735 45.100 -0.036 0.000 0.863 96 G HN 0.497 nan 8.290 nan 0.000 0.560 97 L N 1.684 122.898 121.223 -0.016 0.000 2.240 97 L HA 0.100 4.440 4.340 -0.001 0.000 0.211 97 L C 0.645 177.528 176.870 0.022 0.000 1.106 97 L CA 0.352 55.198 54.840 0.010 0.000 0.793 97 L CB -0.224 41.850 42.059 0.025 0.000 0.927 97 L HN 0.339 nan 8.230 nan 0.000 0.446 98 I N 0.952 121.528 120.570 0.011 0.000 2.315 98 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 98 I C 0.017 176.139 176.117 0.008 0.000 1.006 98 I CA -0.057 61.253 61.300 0.015 0.000 1.265 98 I CB 1.123 39.123 38.000 0.001 0.000 1.387 98 I HN 0.013 nan 8.210 nan 0.000 0.475 99 E N 5.257 125.471 120.200 0.023 0.000 2.141 99 E HA 0.557 4.906 4.350 -0.001 0.000 0.259 99 E C 0.489 177.093 176.600 0.007 0.000 0.883 99 E CA 0.035 56.449 56.400 0.022 0.000 0.744 99 E CB 0.849 30.576 29.700 0.044 0.000 1.150 99 E HN 0.830 nan 8.360 nan 0.000 0.420 100 G N 3.719 112.504 108.800 -0.026 0.000 2.557 100 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.292 100 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.292 100 G C 0.794 175.604 174.900 -0.151 0.000 1.162 100 G CA 0.097 45.154 45.100 -0.071 0.000 0.964 100 G HN 1.083 nan 8.290 nan 0.000 0.541 101 G N -0.984 107.616 108.800 -0.334 0.000 3.324 101 G HA2 0.563 4.523 3.960 -0.001 0.000 0.251 101 G HA3 0.563 4.523 3.960 -0.001 0.000 0.251 101 G C 0.005 174.573 174.900 -0.553 0.000 1.072 101 G CA 0.653 45.463 45.100 -0.483 0.000 0.787 101 G HN 0.615 nan 8.290 nan 0.000 0.537 102 Y N -0.520 119.784 120.300 0.008 0.000 2.633 102 Y HA 0.549 5.099 4.550 -0.001 0.000 0.339 102 Y C 0.259 176.165 175.900 0.010 0.000 1.045 102 Y CA -2.019 56.086 58.100 0.009 0.000 1.098 102 Y CB 0.983 39.446 38.460 0.006 0.000 1.296 102 Y HN -0.228 nan 8.280 nan 0.000 0.494 103 I N 1.634 122.319 120.570 0.191 0.000 2.588 103 I HA -0.052 4.117 4.170 -0.001 0.000 0.283 103 I C 0.499 176.671 176.117 0.092 0.000 1.119 103 I CA 0.204 61.568 61.300 0.106 0.000 1.419 103 I CB 0.407 38.456 38.000 0.083 0.000 1.394 103 I HN 0.709 nan 8.210 nan 0.000 0.562 104 N N 4.968 123.706 118.700 0.062 0.000 2.549 104 N HA -0.037 4.702 4.740 -0.001 0.000 0.267 104 N C 0.251 175.779 175.510 0.031 0.000 1.182 104 N CA -0.463 52.615 53.050 0.047 0.000 1.019 104 N CB 0.177 38.683 38.487 0.032 0.000 1.380 104 N HN 0.487 nan 8.380 nan 0.000 0.505 108 L N 1.813 123.045 121.223 0.014 0.000 2.012 108 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 108 L C 1.691 178.562 176.870 0.002 0.000 1.073 108 L CA 2.878 57.725 54.840 0.013 0.000 0.748 108 L CB -0.821 41.239 42.059 0.001 0.000 0.891 108 L HN 0.519 nan 8.230 nan 0.000 0.431 109 N N -0.241 118.456 118.700 -0.005 0.000 2.188 109 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 109 N C 1.965 177.486 175.510 0.019 0.000 1.018 109 N CA 1.818 54.863 53.050 -0.009 0.000 0.858 109 N CB -0.184 38.296 38.487 -0.012 0.000 0.989 109 N HN 0.456 nan 8.380 nan 0.000 0.426 110 I N 1.060 121.648 120.570 0.029 0.000 2.315 110 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 110 I C 2.058 178.234 176.117 0.098 0.000 1.117 110 I CA 0.735 62.066 61.300 0.052 0.000 1.404 110 I CB -0.110 37.907 38.000 0.028 0.000 1.071 110 I HN 0.029 nan 8.210 nan 0.000 0.419 111 I N 0.732 121.355 120.570 0.087 0.000 2.226 111 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 111 I C 2.447 178.700 176.117 0.228 0.000 1.100 111 I CA 1.491 62.880 61.300 0.148 0.000 1.374 111 I CB -0.350 37.729 38.000 0.131 0.000 1.057 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 K N 0.189 120.672 120.400 0.139 0.000 2.057 112 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 112 K C 2.340 179.003 176.600 0.104 0.000 1.049 112 K CA 1.715 58.061 56.287 0.098 0.000 0.931 112 K CB -0.290 32.164 32.500 -0.076 0.000 0.714 112 K HN 0.153 nan 8.250 nan 0.000 0.440 113 S N 0.297 116.049 115.700 0.087 0.000 2.383 113 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 113 S C 1.738 176.393 174.600 0.090 0.000 1.026 113 S CA 0.778 59.017 58.200 0.066 0.000 0.981 113 S CB -0.253 62.984 63.200 0.062 0.000 0.818 113 S HN 0.326 nan 8.310 nan 0.000 0.472 114 F N 1.749 121.709 119.950 0.017 0.000 2.146 114 F HA 0.124 4.651 4.527 -0.001 0.000 0.298 114 F C 1.724 177.528 175.800 0.008 0.000 1.096 114 F CA 1.021 59.027 58.000 0.010 0.000 1.275 114 F CB -0.152 38.855 39.000 0.012 0.000 1.008 114 F HN 0.189 nan 8.300 nan 0.000 0.480 115 L N 0.518 121.809 121.223 0.112 0.000 2.465 115 L HA -0.038 4.302 4.340 -0.001 0.000 0.224 115 L C 0.592 177.417 176.870 -0.074 0.000 1.145 115 L CA 0.453 55.307 54.840 0.024 0.000 0.834 115 L CB -1.643 40.511 42.059 0.159 0.000 0.944 115 L HN 0.099 nan 8.230 nan 0.000 0.451 116 L N 1.521 122.695 121.223 -0.082 0.000 2.628 116 L HA -0.088 4.252 4.340 -0.001 0.000 0.274 116 L C 0.672 177.437 176.870 -0.174 0.000 1.209 116 L CA 0.947 55.710 54.840 -0.127 0.000 0.930 116 L CB -0.374 41.627 42.059 -0.097 0.000 1.183 116 L HN 0.308 nan 8.230 nan 0.000 0.492 117 D N 1.903 122.155 120.400 -0.248 0.000 3.090 117 D HA -0.191 4.449 4.640 -0.001 0.000 0.215 117 D C 0.004 176.274 176.300 -0.049 0.000 1.140 117 D CA 0.971 54.857 54.000 -0.189 0.000 0.937 117 D CB -0.582 40.178 40.800 -0.067 0.000 1.108 117 D HN 0.637 nan 8.370 nan 0.000 0.420 118 K N -0.351 119.983 120.400 -0.111 0.000 2.258 118 K HA 0.642 4.962 4.320 -0.001 0.000 0.236 118 K C -0.097 176.542 176.600 0.064 0.000 1.008 118 K CA -0.474 55.806 56.287 -0.011 0.000 0.869 118 K CB 1.695 34.144 32.500 -0.085 0.000 1.171 118 K HN -0.197 nan 8.250 nan 0.000 0.447 119 T N 1.390 116.001 114.554 0.095 0.000 2.824 119 T HA 0.440 4.790 4.350 -0.001 0.000 0.282 119 T C -0.238 174.456 174.700 -0.010 0.000 0.993 119 T CA -0.626 61.542 62.100 0.113 0.000 0.967 119 T CB 0.595 69.548 68.868 0.142 0.000 0.960 119 T HN 0.319 nan 8.240 nan 0.000 0.441 120 I N 3.131 123.666 120.570 -0.058 0.000 2.291 120 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 120 I C 0.618 176.688 176.117 -0.077 0.000 1.050 120 I CA -0.402 60.824 61.300 -0.123 0.000 1.245 120 I CB 0.963 38.809 38.000 -0.257 0.000 1.405 120 I HN 0.653 nan 8.210 nan 0.000 0.478 121 D N 4.867 125.234 120.400 -0.055 0.000 2.301 121 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 121 D C 0.266 176.548 176.300 -0.030 0.000 0.979 121 D CA 1.098 55.081 54.000 -0.028 0.000 0.874 121 D CB 1.007 41.802 40.800 -0.008 0.000 0.968 121 D HN 0.201 nan 8.370 nan 0.000 0.510 122 V N 1.404 121.289 119.914 -0.047 0.000 2.777 122 V HA 0.234 4.354 4.120 -0.001 0.000 0.306 122 V C -1.190 174.860 176.094 -0.072 0.000 1.112 122 V CA -0.987 61.289 62.300 -0.039 0.000 0.917 122 V CB 2.965 34.785 31.823 -0.004 0.000 1.018 122 V HN -0.082 nan 8.190 nan 0.000 0.426 123 L N 5.378 126.551 121.223 -0.083 0.000 2.287 123 L HA 0.713 5.053 4.340 -0.001 0.000 0.287 123 L C -1.074 175.788 176.870 -0.013 0.000 1.022 123 L CA -0.242 54.532 54.840 -0.110 0.000 0.814 123 L CB 1.320 43.242 42.059 -0.228 0.000 1.217 123 L HN 0.610 nan 8.230 nan 0.000 0.420 124 L N 6.189 127.417 121.223 0.009 0.000 2.264 124 L HA 0.359 4.699 4.340 -0.001 0.000 0.287 124 L C -1.293 175.640 176.870 0.104 0.000 1.039 124 L CA -0.083 54.799 54.840 0.070 0.000 0.829 124 L CB 0.617 42.706 42.059 0.050 0.000 1.211 124 L HN 0.643 nan 8.230 nan 0.000 0.427 125 Y N 4.970 125.307 120.300 0.062 0.000 2.477 125 Y HA 0.518 5.067 4.550 -0.001 0.000 0.349 125 Y C -0.503 175.447 175.900 0.084 0.000 0.977 125 Y CA -0.494 57.664 58.100 0.097 0.000 1.214 125 Y CB 0.729 39.310 38.460 0.201 0.000 1.124 125 Y HN 0.328 nan 8.280 nan 0.000 0.521 126 V N 6.492 126.362 119.914 -0.073 0.000 2.427 126 V HA 0.375 4.495 4.120 -0.001 0.000 0.286 126 V C -0.255 175.804 176.094 -0.058 0.000 1.034 126 V CA -0.485 61.807 62.300 -0.014 0.000 0.893 126 V CB 1.412 33.217 31.823 -0.031 0.000 0.982 126 V HN 0.755 nan 8.190 nan 0.000 0.452 127 D N 2.375 122.802 120.400 0.045 0.000 2.664 127 D HA 0.471 5.111 4.640 -0.001 0.000 0.292 127 D C -0.835 175.479 176.300 0.022 0.000 1.214 127 D CA -0.806 53.212 54.000 0.030 0.000 0.932 127 D CB 2.487 43.350 40.800 0.104 0.000 1.420 127 D HN 0.397 nan 8.370 nan 0.000 0.471 128 R N 0.914 121.396 120.500 -0.029 0.000 2.407 128 R HA 0.319 4.659 4.340 -0.001 0.000 0.303 128 R C 0.891 177.129 176.300 -0.103 0.000 0.981 128 R CA -0.580 55.474 56.100 -0.076 0.000 0.905 128 R CB 1.880 32.038 30.300 -0.238 0.000 1.099 128 R HN 0.249 nan 8.270 nan 0.000 0.459 129 L N 2.272 123.452 121.223 -0.072 0.000 2.179 129 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 129 L C 0.771 177.505 176.870 -0.226 0.000 1.096 129 L CA 1.631 56.450 54.840 -0.036 0.000 0.779 129 L CB -0.050 42.045 42.059 0.061 0.000 0.922 129 L HN 0.652 nan 8.230 nan 0.000 0.443 130 D N 0.414 120.491 120.400 -0.538 0.000 3.032 130 D HA 0.295 4.935 4.640 -0.001 0.000 0.241 130 D C 0.110 175.868 176.300 -0.903 0.000 1.196 130 D CA 0.363 53.721 54.000 -1.070 0.000 0.927 130 D CB -0.265 39.923 40.800 -1.019 0.000 1.129 130 D HN 0.318 nan 8.370 nan 0.000 0.458 131 A N 0.147 122.514 122.820 -0.754 0.000 2.479 131 A HA 0.621 4.941 4.320 -0.001 0.000 0.296 131 A C -1.112 176.018 177.584 -0.757 0.000 1.121 131 A CA -0.952 50.637 52.037 -0.747 0.000 0.743 131 A CB 1.062 19.852 19.000 -0.350 0.000 1.323 131 A HN 0.212 nan 8.150 nan 0.000 0.415 132 Y N -0.056 120.250 120.300 0.011 0.000 2.719 132 Y HA 0.402 4.952 4.550 -0.001 0.000 0.251 132 Y C 0.514 176.399 175.900 -0.024 0.000 1.159 132 Y CA -0.420 57.695 58.100 0.025 0.000 1.166 132 Y CB 0.548 39.053 38.460 0.075 0.000 1.219 132 Y HN 0.419 nan 8.280 nan 0.000 0.551 133 R N 0.351 120.870 120.500 0.032 0.000 2.740 133 R HA 0.724 5.064 4.340 -0.001 0.000 0.273 133 R C -1.684 174.597 176.300 -0.032 0.000 0.998 133 R CA -1.080 55.026 56.100 0.010 0.000 0.900 133 R CB 2.704 33.019 30.300 0.026 0.000 1.223 133 R HN -0.117 nan 8.270 nan 0.000 0.466 134 V N 2.929 122.823 119.914 -0.032 0.000 2.498 134 V HA 0.172 4.292 4.120 -0.001 0.000 0.283 134 V C -0.824 175.253 176.094 -0.028 0.000 1.015 134 V CA -0.745 61.531 62.300 -0.039 0.000 0.867 134 V CB 1.440 33.225 31.823 -0.063 0.000 1.025 134 V HN 0.873 nan 8.190 nan 0.000 0.441 135 D N 2.429 122.819 120.400 -0.017 0.000 2.666 135 D HA 0.256 4.896 4.640 -0.001 0.000 0.252 135 D C 0.992 177.287 176.300 -0.008 0.000 1.143 135 D CA -0.784 53.208 54.000 -0.014 0.000 1.096 135 D CB 0.542 41.335 40.800 -0.013 0.000 1.260 135 D HN 0.104 nan 8.370 nan 0.000 0.633 136 N N -1.244 117.452 118.700 -0.007 0.000 2.364 136 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 136 N C 1.483 177.002 175.510 0.014 0.000 1.022 136 N CA 0.986 54.037 53.050 0.003 0.000 0.883 136 N CB -0.225 38.265 38.487 0.005 0.000 0.965 136 N HN 0.449 nan 8.380 nan 0.000 0.438 137 L N -0.151 121.076 121.223 0.007 0.000 2.093 137 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 137 L C 1.550 178.448 176.870 0.047 0.000 1.085 137 L CA 1.046 55.895 54.840 0.016 0.000 0.755 137 L CB -0.456 41.600 42.059 -0.006 0.000 0.904 137 L HN 0.214 nan 8.230 nan 0.000 0.435 138 D N 0.170 120.599 120.400 0.049 0.000 2.144 138 D HA -0.189 4.451 4.640 -0.001 0.000 0.200 138 D C 2.082 178.442 176.300 0.099 0.000 0.978 138 D CA 1.086 55.145 54.000 0.098 0.000 0.833 138 D CB 0.019 40.861 40.800 0.070 0.000 0.961 138 D HN 0.268 nan 8.370 nan 0.000 0.470 139 K N 0.850 121.275 120.400 0.042 0.000 2.057 139 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 139 K C 2.337 178.973 176.600 0.060 0.000 1.049 139 K CA 0.530 56.830 56.287 0.021 0.000 0.931 139 K CB -0.074 32.424 32.500 -0.003 0.000 0.714 139 K HN 0.064 nan 8.250 nan 0.000 0.440 140 L N 0.549 121.814 121.223 0.070 0.000 2.079 140 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 140 L C 2.356 179.300 176.870 0.124 0.000 1.081 140 L CA 0.879 55.771 54.840 0.086 0.000 0.752 140 L CB -0.429 41.678 42.059 0.080 0.000 0.896 140 L HN 0.049 nan 8.230 nan 0.000 0.433 141 V N 0.121 120.128 119.914 0.157 0.000 2.261 141 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 141 V C 2.780 179.077 176.094 0.338 0.000 1.047 141 V CA 1.909 64.340 62.300 0.219 0.000 1.015 141 V CB -0.930 31.034 31.823 0.234 0.000 0.642 141 V HN 0.486 nan 8.190 nan 0.000 0.446 142 A N -0.256 122.785 122.820 0.368 0.000 1.908 142 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 142 A C 2.355 180.146 177.584 0.345 0.000 1.181 142 A CA 2.319 54.597 52.037 0.403 0.000 0.627 142 A CB -0.512 18.484 19.000 -0.007 0.000 0.818 142 A HN 0.550 nan 8.150 nan 0.000 0.445 143 K N -0.356 120.156 120.400 0.186 0.000 2.025 143 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 143 K C 2.159 178.855 176.600 0.160 0.000 1.049 143 K CA 1.194 57.566 56.287 0.142 0.000 0.933 143 K CB -0.354 32.193 32.500 0.080 0.000 0.714 143 K HN 0.337 nan 8.250 nan 0.000 0.438 144 A N 1.340 124.251 122.820 0.152 0.000 1.940 144 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 144 A C 2.065 179.719 177.584 0.117 0.000 1.176 144 A CA 1.491 53.593 52.037 0.108 0.000 0.631 144 A CB -0.545 18.515 19.000 0.099 0.000 0.814 144 A HN 0.370 nan 8.150 nan 0.000 0.446 145 I N -0.670 120.041 120.570 0.235 0.000 2.252 145 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 145 I C 2.526 178.790 176.117 0.245 0.000 1.102 145 I CA 1.645 63.105 61.300 0.266 0.000 1.385 145 I CB -0.588 37.608 38.000 0.327 0.000 1.064 145 I HN 0.245 nan 8.210 nan 0.000 0.414 146 T N -0.032 114.733 114.554 0.352 0.000 2.777 146 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 146 T C 1.467 176.252 174.700 0.141 0.000 1.040 146 T CA 1.416 63.717 62.100 0.335 0.000 1.141 146 T CB -0.309 68.796 68.868 0.395 0.000 0.868 146 T HN 0.267 nan 8.240 nan 0.000 0.444 147 D N 1.004 121.453 120.400 0.082 0.000 2.218 147 D HA -0.014 4.626 4.640 -0.001 0.000 0.204 147 D C 2.257 178.496 176.300 -0.102 0.000 0.976 147 D CA 0.799 54.800 54.000 0.002 0.000 0.853 147 D CB -0.166 40.633 40.800 -0.002 0.000 0.939 147 D HN 0.318 nan 8.370 nan 0.000 0.481 148 S N -0.931 114.638 115.700 -0.217 0.000 2.441 148 S HA 0.091 4.560 4.470 -0.001 0.000 0.224 148 S C 1.217 175.364 174.600 -0.755 0.000 1.043 148 S CA 0.222 58.074 58.200 -0.580 0.000 0.948 148 S CB 0.137 62.791 63.200 -0.911 0.000 0.810 148 S HN 0.239 nan 8.310 nan 0.000 0.504 149 F N 0.938 120.877 119.950 -0.018 0.000 2.746 149 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 149 F C 1.122 176.905 175.800 -0.027 0.000 1.097 149 F CA 0.097 58.072 58.000 -0.043 0.000 1.195 149 F CB 0.660 39.609 39.000 -0.085 0.000 1.056 149 F HN 0.275 nan 8.300 nan 0.000 0.562 150 G N 1.079 109.956 108.800 0.129 0.000 2.690 150 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 150 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 150 G C 0.255 175.253 174.900 0.162 0.000 1.277 150 G CA -0.682 44.491 45.100 0.121 0.000 0.799 150 G HN 0.171 nan 8.290 nan 0.000 0.613 151 K N 0.420 120.937 120.400 0.194 0.000 2.209 151 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 151 K C 2.696 179.452 176.600 0.260 0.000 1.048 151 K CA 1.326 57.798 56.287 0.309 0.000 0.940 151 K CB -0.207 32.421 32.500 0.213 0.000 0.729 151 K HN 0.770 nan 8.250 nan 0.000 0.451 152 G N 1.542 110.426 108.800 0.140 0.000 2.498 152 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 152 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 152 G C 1.366 176.291 174.900 0.041 0.000 1.119 152 G CA 0.204 45.361 45.100 0.095 0.000 0.766 152 G HN 0.269 nan 8.290 nan 0.000 0.552 153 I N -0.902 119.640 120.570 -0.048 0.000 2.493 153 I HA -0.076 4.093 4.170 -0.001 0.000 0.254 153 I C 2.052 177.992 176.117 -0.295 0.000 1.160 153 I CA 0.714 61.878 61.300 -0.227 0.000 1.445 153 I CB 0.008 37.783 38.000 -0.375 0.000 1.086 153 I HN 0.362 nan 8.210 nan 0.000 0.433 154 W N 0.754 122.080 121.300 0.042 0.000 2.595 154 W HA -0.067 4.593 4.660 -0.000 0.000 0.257 154 W C 2.054 178.582 176.519 0.016 0.000 1.267 154 W CA 0.070 57.429 57.345 0.023 0.000 1.300 154 W CB -0.518 28.947 29.460 0.009 0.000 1.120 154 W HN 0.123 nan 8.180 nan 0.000 0.618 155 N N 0.358 119.157 118.700 0.166 0.000 2.512 155 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 155 N C 1.201 176.751 175.510 0.067 0.000 1.073 155 N CA 0.949 54.065 53.050 0.110 0.000 0.911 155 N CB -0.041 38.494 38.487 0.080 0.000 0.964 155 N HN 0.123 nan 8.380 nan 0.000 0.447 156 K N 0.169 120.587 120.400 0.031 0.000 2.438 156 K HA 0.299 4.619 4.320 -0.001 0.000 0.205 156 K C -0.136 176.462 176.600 -0.003 0.000 1.033 156 K CA -0.222 56.067 56.287 0.002 0.000 1.089 156 K CB 1.082 33.562 32.500 -0.033 0.000 0.857 156 K HN -0.011 nan 8.250 nan 0.000 0.522 157 A N 1.082 123.925 122.820 0.039 0.000 2.293 157 A HA 0.732 5.052 4.320 -0.001 0.000 0.302 157 A C -0.328 177.333 177.584 0.127 0.000 1.119 157 A CA -0.405 51.677 52.037 0.076 0.000 0.823 157 A CB 0.561 19.666 19.000 0.175 0.000 1.097 157 A HN 0.209 nan 8.150 nan 0.000 0.491 158 I N 1.590 122.243 120.570 0.138 0.000 2.534 158 I HA 0.261 4.431 4.170 -0.001 0.000 0.288 158 I C -0.882 175.349 176.117 0.190 0.000 1.077 158 I CA -0.733 60.652 61.300 0.142 0.000 1.051 158 I CB 2.275 40.343 38.000 0.112 0.000 1.234 158 I HN 0.316 nan 8.210 nan 0.000 0.425 159 V N 5.347 125.370 119.914 0.182 0.000 2.432 159 V HA 0.611 4.730 4.120 -0.001 0.000 0.275 159 V C 0.367 176.581 176.094 0.200 0.000 1.043 159 V CA -0.310 62.118 62.300 0.213 0.000 0.925 159 V CB 1.297 33.195 31.823 0.126 0.000 0.985 159 V HN 0.795 nan 8.190 nan 0.000 0.466 160 A N 6.732 129.675 122.820 0.205 0.000 2.304 160 A HA 0.812 5.132 4.320 -0.001 0.000 0.314 160 A C -0.814 176.849 177.584 0.132 0.000 1.187 160 A CA -0.541 51.591 52.037 0.158 0.000 0.810 160 A CB 0.699 19.775 19.000 0.127 0.000 1.183 160 A HN 0.794 nan 8.150 nan 0.000 0.487 161 L N 3.361 124.659 121.223 0.125 0.000 2.272 161 L HA 0.436 4.776 4.340 -0.001 0.000 0.289 161 L C 0.915 177.801 176.870 0.027 0.000 1.032 161 L CA -0.577 54.322 54.840 0.097 0.000 0.810 161 L CB 1.673 43.828 42.059 0.160 0.000 1.205 161 L HN 0.916 nan 8.230 nan 0.000 0.422 162 T N -2.023 112.546 114.554 0.026 0.000 2.810 162 T HA 0.236 4.585 4.350 -0.001 0.000 0.277 162 T C 0.649 175.413 174.700 0.105 0.000 0.973 162 T CA -0.391 61.702 62.100 -0.013 0.000 0.949 162 T CB 0.630 69.514 68.868 0.026 0.000 1.075 162 T HN 0.760 nan 8.240 nan 0.000 0.537 163 H N -1.453 117.540 119.070 -0.129 0.000 2.899 163 H HA -0.223 4.333 4.556 -0.001 0.000 0.282 163 H C 1.596 176.918 175.328 -0.010 0.000 1.198 163 H CA 0.348 56.354 56.048 -0.070 0.000 1.140 163 H CB -1.712 28.002 29.762 -0.080 0.000 1.317 163 H HN 0.867 nan 8.280 nan 0.000 0.375 164 A N 0.831 123.662 122.820 0.018 0.000 1.986 164 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 164 A C 1.758 179.467 177.584 0.209 0.000 1.171 164 A CA 1.782 53.871 52.037 0.087 0.000 0.640 164 A CB -0.283 18.677 19.000 -0.066 0.000 0.811 164 A HN 0.555 nan 8.150 nan 0.000 0.451 165 Q N -0.898 118.973 119.800 0.118 0.000 3.159 165 Q HA 0.348 4.688 4.340 -0.001 0.000 0.280 165 Q C -0.923 175.203 176.000 0.211 0.000 1.403 165 Q CA -0.365 55.507 55.803 0.116 0.000 0.957 165 Q CB -0.656 28.110 28.738 0.048 0.000 1.729 165 Q HN 0.494 nan 8.270 nan 0.000 0.551 166 F N 1.417 121.451 119.950 0.140 0.000 2.507 166 F HA 0.440 4.967 4.527 -0.001 0.000 0.325 166 F C -0.606 175.256 175.800 0.104 0.000 1.116 166 F CA -0.908 57.139 58.000 0.077 0.000 0.930 166 F CB 1.496 40.499 39.000 0.005 0.000 1.146 166 F HN 0.192 nan 8.300 nan 0.000 0.447 167 S N 6.240 121.501 115.700 -0.732 0.000 2.404 167 S HA 0.504 4.973 4.470 -0.001 0.000 0.309 167 S C -2.799 171.139 174.600 -1.103 0.000 1.076 167 S CA -1.459 56.381 58.200 -0.599 0.000 1.095 167 S CB 0.389 63.390 63.200 -0.332 0.000 0.972 167 S HN 0.441 nan 8.310 nan 0.000 0.484 168 P HA 0.171 nan 4.420 nan 0.000 0.265 168 P C -2.223 174.886 177.300 -0.318 0.000 1.187 168 P CA -0.589 62.139 63.100 -0.620 0.000 0.766 168 P CB -0.372 31.214 31.700 -0.190 0.000 0.820 169 P HA 0.031 nan 4.420 nan 0.000 0.275 169 P C -0.266 177.037 177.300 0.005 0.000 1.270 169 P CA 0.022 63.100 63.100 -0.036 0.000 0.791 169 P CB 0.079 31.805 31.700 0.045 0.000 1.089 170 D N -0.539 119.862 120.400 0.002 0.000 2.713 170 D HA -0.193 4.447 4.640 -0.001 0.000 0.231 170 D C 0.915 177.226 176.300 0.019 0.000 1.173 170 D CA 1.623 55.630 54.000 0.012 0.000 0.628 170 D CB -1.599 39.218 40.800 0.027 0.000 1.033 170 D HN 0.748 nan 8.370 nan 0.000 0.419 171 G N -0.933 107.869 108.800 0.003 0.000 2.212 171 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 171 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 171 G C 0.469 175.390 174.900 0.036 0.000 1.002 171 G CA 0.413 45.519 45.100 0.010 0.000 0.729 171 G HN 0.597 nan 8.290 nan 0.000 0.517 172 L N 0.813 122.070 121.223 0.058 0.000 2.410 172 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 172 L C -1.454 175.484 176.870 0.114 0.000 1.144 172 L CA -1.878 53.028 54.840 0.109 0.000 0.863 172 L CB 0.489 42.662 42.059 0.190 0.000 1.140 172 L HN -0.073 nan 8.230 nan 0.000 0.463 173 P HA -0.078 nan 4.420 nan 0.000 0.269 173 P C 0.107 177.541 177.300 0.223 0.000 1.215 173 P CA -0.039 63.149 63.100 0.147 0.000 0.780 173 P CB 0.441 32.219 31.700 0.130 0.000 0.898 174 Y N 1.871 122.230 120.300 0.097 0.000 2.145 174 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 174 Y C 1.789 177.833 175.900 0.240 0.000 1.145 174 Y CA 1.894 60.079 58.100 0.141 0.000 1.148 174 Y CB -0.279 38.216 38.460 0.059 0.000 0.981 174 Y HN 0.330 nan 8.280 nan 0.000 0.507 175 D N -0.116 120.496 120.400 0.354 0.000 2.144 175 D HA -0.183 4.457 4.640 -0.001 0.000 0.199 175 D C 1.949 178.391 176.300 0.237 0.000 0.984 175 D CA 1.560 55.743 54.000 0.304 0.000 0.834 175 D CB -0.213 40.735 40.800 0.247 0.000 0.955 175 D HN 0.427 nan 8.370 nan 0.000 0.465 176 E N 0.323 120.639 120.200 0.193 0.000 2.077 176 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 176 E C 1.878 178.559 176.600 0.135 0.000 0.989 176 E CA 0.633 57.117 56.400 0.139 0.000 0.800 176 E CB -0.482 29.295 29.700 0.128 0.000 0.746 176 E HN 0.228 nan 8.360 nan 0.000 0.452 177 F N -0.177 119.811 119.950 0.062 0.000 2.075 177 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 177 F C 1.996 177.816 175.800 0.033 0.000 1.113 177 F CA 1.676 59.712 58.000 0.059 0.000 1.218 177 F CB -0.576 38.486 39.000 0.102 0.000 0.984 177 F HN 0.178 nan 8.300 nan 0.000 0.472 178 F N 0.443 120.402 119.950 0.016 0.000 2.065 178 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 178 F C 2.791 178.525 175.800 -0.110 0.000 1.112 178 F CA 1.948 59.896 58.000 -0.086 0.000 1.212 178 F CB -1.361 37.568 39.000 -0.118 0.000 0.975 178 F HN 0.078 nan 8.300 nan 0.000 0.476 179 S N -0.096 115.510 115.700 -0.157 0.000 2.365 179 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 179 S C 2.176 176.606 174.600 -0.283 0.000 1.039 179 S CA 1.834 59.872 58.200 -0.269 0.000 1.033 179 S CB -0.401 62.757 63.200 -0.070 0.000 0.887 179 S HN 0.509 nan 8.310 nan 0.000 0.447 180 K N 0.242 120.501 120.400 -0.235 0.000 2.025 180 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 180 K C 2.555 178.964 176.600 -0.318 0.000 1.049 180 K CA 1.398 57.538 56.287 -0.245 0.000 0.933 180 K CB -0.248 32.121 32.500 -0.218 0.000 0.714 180 K HN 0.328 nan 8.250 nan 0.000 0.438 181 R N 1.247 121.478 120.500 -0.448 0.000 2.075 181 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 181 R C 2.414 178.526 176.300 -0.314 0.000 1.126 181 R CA 2.050 57.900 56.100 -0.417 0.000 0.963 181 R CB -0.165 29.806 30.300 -0.549 0.000 0.858 181 R HN 0.222 nan 8.270 nan 0.000 0.435 182 S N 0.213 115.678 115.700 -0.391 0.000 2.368 182 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 182 S C 1.701 176.132 174.600 -0.283 0.000 1.029 182 S CA 0.894 58.872 58.200 -0.370 0.000 0.988 182 S CB -0.227 62.578 63.200 -0.659 0.000 0.838 182 S HN 0.311 nan 8.310 nan 0.000 0.462 183 E N 2.006 122.037 120.200 -0.282 0.000 2.110 183 E HA 0.028 4.378 4.350 -0.001 0.000 0.193 183 E C 2.424 178.918 176.600 -0.175 0.000 0.988 183 E CA 1.206 57.483 56.400 -0.205 0.000 0.804 183 E CB -0.780 28.813 29.700 -0.178 0.000 0.745 183 E HN 0.662 nan 8.360 nan 0.000 0.458 184 A N 1.154 123.865 122.820 -0.182 0.000 1.858 184 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 184 A C 2.252 179.749 177.584 -0.146 0.000 1.190 184 A CA 1.235 53.182 52.037 -0.151 0.000 0.617 184 A CB -0.693 18.216 19.000 -0.152 0.000 0.827 184 A HN 0.239 nan 8.150 nan 0.000 0.443 185 L N -0.070 121.060 121.223 -0.155 0.000 1.989 185 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 185 L C 2.403 179.162 176.870 -0.185 0.000 1.071 185 L CA 1.764 56.520 54.840 -0.141 0.000 0.749 185 L CB -0.713 41.280 42.059 -0.110 0.000 0.890 185 L HN 0.427 nan 8.230 nan 0.000 0.431 186 L N -1.023 120.085 121.223 -0.192 0.000 2.043 186 L HA -0.281 4.059 4.340 -0.001 0.000 0.212 186 L C 2.719 179.460 176.870 -0.216 0.000 1.075 186 L CA 1.218 55.931 54.840 -0.213 0.000 0.752 186 L CB -0.709 41.246 42.059 -0.173 0.000 0.891 186 L HN 0.390 nan 8.230 nan 0.000 0.432 187 Q N -0.738 118.957 119.800 -0.174 0.000 2.084 187 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 187 Q C 2.394 178.296 176.000 -0.164 0.000 0.978 187 Q CA 1.580 57.290 55.803 -0.155 0.000 0.844 187 Q CB -0.613 28.051 28.738 -0.123 0.000 0.898 187 Q HN 0.411 nan 8.270 nan 0.000 0.426 188 V N 0.214 120.033 119.914 -0.159 0.000 2.548 188 V HA -0.155 3.964 4.120 -0.001 0.000 0.249 188 V C 2.260 178.233 176.094 -0.202 0.000 1.055 188 V CA 0.908 63.122 62.300 -0.143 0.000 1.065 188 V CB -0.121 31.641 31.823 -0.103 0.000 0.681 188 V HN 0.090 nan 8.190 nan 0.000 0.462 189 V N 0.371 120.108 119.914 -0.294 0.000 2.261 189 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 189 V C 2.597 178.375 176.094 -0.526 0.000 1.047 189 V CA 2.599 64.614 62.300 -0.477 0.000 1.015 189 V CB -0.780 30.655 31.823 -0.647 0.000 0.642 189 V HN 0.508 nan 8.190 nan 0.000 0.446 190 R N -0.181 120.061 120.500 -0.430 0.000 2.105 190 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 190 R C 2.651 178.791 176.300 -0.268 0.000 1.135 190 R CA 1.684 57.563 56.100 -0.369 0.000 0.967 190 R CB -0.587 29.562 30.300 -0.251 0.000 0.861 190 R HN 0.495 nan 8.270 nan 0.000 0.442 191 S N -0.239 115.337 115.700 -0.207 0.000 2.348 191 S HA -0.099 4.371 4.470 -0.001 0.000 0.221 191 S C 2.107 176.632 174.600 -0.125 0.000 1.033 191 S CA 1.464 59.581 58.200 -0.139 0.000 1.010 191 S CB -0.461 62.674 63.200 -0.109 0.000 0.891 191 S HN 0.533 nan 8.310 nan 0.000 0.442 192 G N 0.265 108.983 108.800 -0.137 0.000 2.448 192 G HA2 0.024 3.983 3.960 -0.001 0.000 0.219 192 G HA3 0.024 3.983 3.960 -0.001 0.000 0.219 192 G C 1.343 176.197 174.900 -0.077 0.000 1.127 192 G CA 0.847 45.898 45.100 -0.083 0.000 0.766 192 G HN 0.696 nan 8.290 nan 0.000 0.552 193 A N -0.399 122.306 122.820 -0.192 0.000 2.275 193 A HA 0.489 4.809 4.320 -0.001 0.000 0.212 193 A C 1.524 179.053 177.584 -0.091 0.000 1.201 193 A CA 1.045 52.987 52.037 -0.158 0.000 0.843 193 A CB -0.102 18.550 19.000 -0.580 0.000 0.873 193 A HN 0.629 nan 8.150 nan 0.000 0.492 194 S N -1.156 114.487 115.700 -0.096 0.000 3.682 194 S HA -0.136 4.334 4.470 -0.001 0.000 0.354 194 S C 0.002 174.563 174.600 -0.064 0.000 1.034 194 S CA 0.773 58.937 58.200 -0.060 0.000 1.084 194 S CB -2.035 61.154 63.200 -0.017 0.000 0.903 194 S HN 0.544 nan 8.310 nan 0.000 0.470 195 L N 0.582 121.736 121.223 -0.114 0.000 2.343 195 L HA 0.424 4.764 4.340 -0.001 0.000 0.275 195 L C 0.732 177.554 176.870 -0.081 0.000 1.056 195 L CA -0.761 54.020 54.840 -0.098 0.000 0.804 195 L CB 0.776 42.739 42.059 -0.160 0.000 1.203 195 L HN 0.075 nan 8.230 nan 0.000 0.440 196 K N 1.692 122.061 120.400 -0.052 0.000 2.339 196 K HA 0.060 4.379 4.320 -0.001 0.000 0.286 196 K C 0.626 177.195 176.600 -0.052 0.000 1.050 196 K CA -0.235 56.026 56.287 -0.044 0.000 0.956 196 K CB 1.143 33.628 32.500 -0.025 0.000 0.990 196 K HN 0.417 nan 8.250 nan 0.000 0.475 197 K N 2.149 122.516 120.400 -0.056 0.000 2.362 197 K HA -0.216 4.104 4.320 -0.001 0.000 0.202 197 K C 0.501 177.074 176.600 -0.045 0.000 1.045 197 K CA 2.193 58.445 56.287 -0.059 0.000 0.936 197 K CB 0.155 32.622 32.500 -0.055 0.000 0.747 197 K HN 0.664 nan 8.250 nan 0.000 0.467 198 D N -1.338 119.043 120.400 -0.033 0.000 2.423 198 D HA 0.099 4.739 4.640 -0.001 0.000 0.208 198 D C 0.245 176.536 176.300 -0.015 0.000 1.068 198 D CA -0.209 53.778 54.000 -0.022 0.000 0.860 198 D CB 0.154 40.944 40.800 -0.017 0.000 0.992 198 D HN 0.129 nan 8.370 nan 0.000 0.504 199 A N 0.781 123.591 122.820 -0.016 0.000 2.507 199 A HA 0.047 4.366 4.320 -0.001 0.000 0.235 199 A C 1.427 179.011 177.584 0.001 0.000 1.070 199 A CA -0.193 51.842 52.037 -0.005 0.000 0.768 199 A CB 0.428 19.426 19.000 -0.003 0.000 1.011 199 A HN 0.096 nan 8.150 nan 0.000 0.502 200 Q N 1.208 121.016 119.800 0.013 0.000 2.170 200 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 200 Q C 2.377 178.397 176.000 0.033 0.000 0.976 200 Q CA 1.723 57.539 55.803 0.021 0.000 0.858 200 Q CB -0.572 28.182 28.738 0.027 0.000 0.907 200 Q HN 0.927 nan 8.270 nan 0.000 0.433 201 A N 0.373 123.219 122.820 0.043 0.000 2.024 201 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 201 A C 2.338 179.952 177.584 0.051 0.000 1.164 201 A CA 1.599 53.682 52.037 0.078 0.000 0.643 201 A CB -0.282 18.777 19.000 0.098 0.000 0.806 201 A HN 0.258 nan 8.150 nan 0.000 0.451 202 S N -0.423 115.273 115.700 -0.005 0.000 2.496 202 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 202 S C 0.854 175.428 174.600 -0.043 0.000 0.996 202 S CA 0.553 58.718 58.200 -0.059 0.000 0.927 202 S CB -0.198 62.955 63.200 -0.078 0.000 0.774 202 S HN 0.646 nan 8.310 nan 0.000 0.524 203 D N 2.035 122.429 120.400 -0.009 0.000 2.688 203 D HA 0.133 4.772 4.640 -0.001 0.000 0.228 203 D C -0.432 175.881 176.300 0.022 0.000 1.116 203 D CA -0.110 53.889 54.000 -0.001 0.000 1.023 203 D CB -0.731 40.075 40.800 0.009 0.000 1.100 203 D HN 0.259 nan 8.370 nan 0.000 0.487 204 I N 3.237 123.816 120.570 0.015 0.000 2.441 204 I HA 0.204 4.374 4.170 -0.001 0.000 0.287 204 I C -1.585 174.563 176.117 0.051 0.000 1.049 204 I CA -1.758 59.574 61.300 0.053 0.000 1.381 204 I CB 1.021 39.056 38.000 0.059 0.000 1.409 204 I HN 0.155 nan 8.210 nan 0.000 0.523 205 P HA 0.178 nan 4.420 nan 0.000 0.275 205 P C -0.859 176.512 177.300 0.118 0.000 1.228 205 P CA -0.182 62.974 63.100 0.093 0.000 0.786 205 P CB 1.346 33.101 31.700 0.092 0.000 0.927 206 V N 3.206 123.212 119.914 0.154 0.000 2.495 206 V HA 0.438 4.558 4.120 -0.001 0.000 0.298 206 V C 0.591 176.873 176.094 0.313 0.000 1.031 206 V CA -0.700 61.724 62.300 0.206 0.000 0.871 206 V CB 1.799 33.715 31.823 0.155 0.000 0.988 206 V HN 0.525 nan 8.190 nan 0.000 0.432 207 V N 3.056 123.142 119.914 0.286 0.000 3.001 207 V HA 0.728 4.848 4.120 -0.001 0.000 0.314 207 V C -0.800 175.423 176.094 0.216 0.000 1.099 207 V CA -0.949 61.525 62.300 0.290 0.000 0.989 207 V CB 2.145 34.136 31.823 0.281 0.000 1.040 207 V HN 0.649 nan 8.190 nan 0.000 0.434 208 L N 3.029 124.327 121.223 0.126 0.000 2.317 208 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 208 L C -0.627 176.169 176.870 -0.123 0.000 1.024 208 L CA -0.444 54.391 54.840 -0.007 0.000 0.810 208 L CB 1.756 43.751 42.059 -0.106 0.000 1.240 208 L HN 0.572 nan 8.230 nan 0.000 0.427 209 I N 2.456 122.826 120.570 -0.333 0.000 2.582 209 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 209 I C -0.691 174.836 176.117 -0.985 0.000 1.066 209 I CA -0.576 60.176 61.300 -0.914 0.000 1.053 209 I CB 2.529 40.161 38.000 -0.613 0.000 1.241 209 I HN 0.489 nan 8.210 nan 0.000 0.421 210 E N 5.071 124.304 120.200 -1.612 0.000 2.402 210 E HA 0.286 4.635 4.350 -0.001 0.000 0.244 210 E C -0.165 176.227 176.600 -0.347 0.000 0.945 210 E CA -0.221 55.768 56.400 -0.687 0.000 0.774 210 E CB 0.965 30.469 29.700 -0.326 0.000 1.296 210 E HN 0.478 nan 8.360 nan 0.000 0.414 211 N N 0.538 119.089 118.700 -0.249 0.000 2.396 211 N HA -0.086 4.654 4.740 -0.001 0.000 0.180 211 N C 0.851 176.407 175.510 0.076 0.000 1.028 211 N CA 0.220 53.295 53.050 0.041 0.000 0.893 211 N CB 0.216 38.685 38.487 -0.030 0.000 0.967 211 N HN 0.216 nan 8.380 nan 0.000 0.440 212 S N -0.130 115.562 115.700 -0.014 0.000 2.561 212 S HA 0.072 4.541 4.470 -0.001 0.000 0.294 212 S C 1.535 176.181 174.600 0.077 0.000 1.294 212 S CA -0.016 58.191 58.200 0.011 0.000 1.055 212 S CB 0.755 63.948 63.200 -0.013 0.000 0.819 212 S HN 0.391 nan 8.310 nan 0.000 0.503 213 G N 3.807 112.643 108.800 0.059 0.000 2.534 213 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.217 213 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.217 213 G C 1.255 176.191 174.900 0.060 0.000 1.128 213 G CA -0.052 45.089 45.100 0.067 0.000 0.784 213 G HN 0.775 nan 8.290 nan 0.000 0.542 214 R N -0.552 119.977 120.500 0.049 0.000 2.320 214 R HA 0.153 4.492 4.340 -0.001 0.000 0.211 214 R C 0.710 177.040 176.300 0.051 0.000 0.931 214 R CA -0.489 55.636 56.100 0.043 0.000 1.071 214 R CB -0.395 29.924 30.300 0.032 0.000 1.025 214 R HN 0.300 nan 8.270 nan 0.000 0.495 215 C N 1.806 121.152 119.300 0.077 0.000 2.641 215 C HA -0.003 4.457 4.460 -0.001 0.000 0.412 215 C C 0.575 175.611 174.990 0.077 0.000 1.312 215 C CA -0.362 58.714 59.018 0.096 0.000 1.838 215 C CB -0.650 27.203 27.740 0.189 0.000 2.682 215 C HN 0.528 nan 8.230 nan 0.000 0.627 216 N N 2.985 121.721 118.700 0.060 0.000 2.508 216 N HA 0.272 5.012 4.740 -0.001 0.000 0.264 216 N C -0.753 174.785 175.510 0.047 0.000 1.216 216 N CA 0.153 53.225 53.050 0.037 0.000 0.943 216 N CB 0.547 39.041 38.487 0.012 0.000 1.113 216 N HN 0.631 nan 8.380 nan 0.000 0.447 217 K N 0.836 121.253 120.400 0.027 0.000 2.328 217 K HA 0.254 4.574 4.320 -0.001 0.000 0.246 217 K C -0.450 176.152 176.600 0.004 0.000 0.955 217 K CA -0.817 55.482 56.287 0.020 0.000 0.817 217 K CB 1.782 34.292 32.500 0.017 0.000 1.208 217 K HN 0.679 nan 8.250 nan 0.000 0.432 218 N N -0.069 118.629 118.700 -0.003 0.000 2.443 218 N HA 0.098 4.837 4.740 -0.001 0.000 0.294 218 N C -0.216 175.287 175.510 -0.011 0.000 1.289 218 N CA -0.766 52.278 53.050 -0.011 0.000 0.966 218 N CB 0.597 39.075 38.487 -0.016 0.000 1.122 218 N HN 0.368 nan 8.380 nan 0.000 0.569 219 D N -0.425 119.967 120.400 -0.013 0.000 2.264 219 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 219 D C 0.979 177.270 176.300 -0.014 0.000 0.966 219 D CA 1.054 55.047 54.000 -0.013 0.000 0.864 219 D CB -0.140 40.652 40.800 -0.013 0.000 0.933 219 D HN 0.431 nan 8.370 nan 0.000 0.499 220 S N 0.202 115.891 115.700 -0.018 0.000 2.575 220 S HA -0.029 4.440 4.470 -0.001 0.000 0.215 220 S C 0.415 175.002 174.600 -0.020 0.000 0.966 220 S CA -0.066 58.121 58.200 -0.022 0.000 0.911 220 S CB 0.423 63.606 63.200 -0.029 0.000 0.780 220 S HN 0.135 nan 8.310 nan 0.000 0.514 221 D N 1.300 121.691 120.400 -0.015 0.000 3.041 221 D HA -0.151 4.489 4.640 -0.001 0.000 0.220 221 D C -0.444 175.848 176.300 -0.014 0.000 1.157 221 D CA 0.746 54.740 54.000 -0.009 0.000 0.876 221 D CB -1.039 39.757 40.800 -0.006 0.000 1.107 221 D HN 0.547 nan 8.370 nan 0.000 0.422 222 E N 0.466 120.648 120.200 -0.029 0.000 2.313 222 E HA 0.253 4.603 4.350 -0.001 0.000 0.272 222 E C 0.133 176.707 176.600 -0.043 0.000 1.038 222 E CA -0.662 55.703 56.400 -0.059 0.000 0.863 222 E CB 0.868 30.517 29.700 -0.085 0.000 1.060 222 E HN 0.119 nan 8.360 nan 0.000 0.402 223 K N 1.599 121.954 120.400 -0.076 0.000 2.412 223 K HA 0.124 4.444 4.320 -0.001 0.000 0.284 223 K C -0.556 176.085 176.600 0.070 0.000 1.046 223 K CA -0.032 56.268 56.287 0.021 0.000 0.999 223 K CB 0.816 33.336 32.500 0.033 0.000 0.941 223 K HN 0.155 nan 8.250 nan 0.000 0.474 224 V N 5.339 125.331 119.914 0.130 0.000 2.815 224 V HA 0.452 4.571 4.120 -0.001 0.000 0.314 224 V C -0.533 175.642 176.094 0.134 0.000 1.064 224 V CA -0.934 61.435 62.300 0.115 0.000 0.952 224 V CB 1.553 33.394 31.823 0.030 0.000 1.020 224 V HN 0.592 nan 8.190 nan 0.000 0.439 225 L N 5.246 126.519 121.223 0.082 0.000 2.400 225 L HA 0.488 4.827 4.340 -0.001 0.000 0.264 225 L C -1.671 175.118 176.870 -0.136 0.000 1.061 225 L CA -1.765 53.068 54.840 -0.011 0.000 0.799 225 L CB 1.053 43.099 42.059 -0.022 0.000 1.240 225 L HN 0.431 nan 8.230 nan 0.000 0.461 226 P HA -0.107 nan 4.420 nan 0.000 0.234 226 P C 0.213 177.278 177.300 -0.392 0.000 1.162 226 P CA 1.092 63.934 63.100 -0.430 0.000 0.759 226 P CB -0.158 31.038 31.700 -0.840 0.000 0.813 227 N N -2.825 115.699 118.700 -0.292 0.000 2.187 227 N HA 0.140 4.880 4.740 -0.001 0.000 0.212 227 N C 1.002 176.448 175.510 -0.106 0.000 1.152 227 N CA 0.312 53.255 53.050 -0.178 0.000 0.872 227 N CB 0.056 38.462 38.487 -0.136 0.000 1.025 227 N HN -0.025 nan 8.380 nan 0.000 0.514 228 G N 1.245 109.988 108.800 -0.095 0.000 2.148 228 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 228 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 228 G C -0.141 174.734 174.900 -0.042 0.000 0.981 228 G CA 0.078 45.144 45.100 -0.057 0.000 0.670 228 G HN 0.390 nan 8.290 nan 0.000 0.528 229 I N 1.005 121.548 120.570 -0.045 0.000 2.412 229 I HA 0.582 4.752 4.170 -0.001 0.000 0.296 229 I C 0.866 176.994 176.117 0.018 0.000 0.987 229 I CA -0.707 60.570 61.300 -0.038 0.000 1.180 229 I CB 1.916 39.849 38.000 -0.110 0.000 1.340 229 I HN 0.205 nan 8.210 nan 0.000 0.455 230 A N 7.555 130.378 122.820 0.005 0.000 2.410 230 A HA 0.076 4.396 4.320 -0.001 0.000 0.292 230 A C 1.031 178.629 177.584 0.025 0.000 1.232 230 A CA -0.537 51.487 52.037 -0.022 0.000 0.893 230 A CB -0.254 18.692 19.000 -0.090 0.000 1.131 230 A HN 1.015 nan 8.150 nan 0.000 0.530 231 W N 3.495 124.795 121.300 -0.001 0.000 2.374 231 W HA -0.175 4.485 4.660 -0.000 0.000 0.288 231 W C 0.770 177.328 176.519 0.064 0.000 1.218 231 W CA 0.988 58.359 57.345 0.043 0.000 1.245 231 W CB -0.702 28.777 29.460 0.032 0.000 1.126 231 W HN 0.580 nan 8.180 nan 0.000 0.545 232 I N 2.496 122.647 120.570 -0.698 0.000 2.142 232 I HA -0.227 3.943 4.170 -0.001 0.000 0.240 232 I C 0.028 175.964 176.117 -0.302 0.000 1.078 232 I CA 1.629 62.490 61.300 -0.732 0.000 1.343 232 I CB -2.116 35.264 38.000 -1.033 0.000 1.046 232 I HN -0.197 nan 8.210 nan 0.000 0.405 233 P HA -0.182 nan 4.420 nan 0.000 0.223 233 P C 1.234 178.518 177.300 -0.027 0.000 1.151 233 P CA 1.716 64.724 63.100 -0.153 0.000 0.787 233 P CB -0.161 31.450 31.700 -0.148 0.000 0.788 234 H N 0.104 119.155 119.070 -0.032 0.000 2.363 234 H HA -0.043 4.512 4.556 -0.001 0.000 0.301 234 H C 1.920 177.290 175.328 0.069 0.000 1.074 234 H CA 1.033 57.102 56.048 0.035 0.000 1.354 234 H CB -0.719 29.091 29.762 0.081 0.000 1.397 234 H HN -0.123 nan 8.280 nan 0.000 0.516 235 L N 0.142 121.451 121.223 0.142 0.000 1.976 235 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 235 L C 2.198 179.083 176.870 0.026 0.000 1.071 235 L CA 1.734 56.651 54.840 0.128 0.000 0.746 235 L CB -1.047 41.180 42.059 0.280 0.000 0.890 235 L HN 0.238 nan 8.230 nan 0.000 0.432 236 V N 0.005 119.924 119.914 0.008 0.000 2.392 236 V HA -0.350 3.770 4.120 -0.001 0.000 0.249 236 V C 2.642 178.716 176.094 -0.034 0.000 1.059 236 V CA 2.072 64.371 62.300 -0.003 0.000 1.051 236 V CB -0.973 30.838 31.823 -0.021 0.000 0.658 236 V HN 0.714 nan 8.190 nan 0.000 0.455 237 Q N 0.074 119.830 119.800 -0.073 0.000 2.050 237 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 237 Q C 2.260 178.201 176.000 -0.098 0.000 0.980 237 Q CA 2.460 58.209 55.803 -0.090 0.000 0.840 237 Q CB -0.259 28.413 28.738 -0.111 0.000 0.898 237 Q HN 0.649 nan 8.270 nan 0.000 0.424 238 T N 1.313 115.776 114.554 -0.152 0.000 2.788 238 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 238 T C 1.792 176.473 174.700 -0.031 0.000 1.044 238 T CA 1.324 63.358 62.100 -0.110 0.000 1.139 238 T CB -0.185 68.602 68.868 -0.135 0.000 0.867 238 T HN 0.281 nan 8.240 nan 0.000 0.454 239 I N 1.863 122.426 120.570 -0.012 0.000 2.127 239 I HA -0.225 3.944 4.170 -0.001 0.000 0.241 239 I C 3.024 179.151 176.117 0.017 0.000 1.075 239 I CA 1.786 63.097 61.300 0.018 0.000 1.334 239 I CB -0.811 37.210 38.000 0.035 0.000 1.040 239 I HN 0.410 nan 8.210 nan 0.000 0.405 240 T N -1.786 112.772 114.554 0.007 0.000 2.867 240 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 240 T C 1.586 176.289 174.700 0.006 0.000 1.057 240 T CA 1.241 63.347 62.100 0.010 0.000 1.136 240 T CB -0.455 68.403 68.868 -0.016 0.000 0.874 240 T HN 0.425 nan 8.240 nan 0.000 0.466 241 E N 0.749 120.945 120.200 -0.006 0.000 2.106 241 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 241 E C 2.406 179.012 176.600 0.010 0.000 0.984 241 E CA 1.019 57.418 56.400 -0.002 0.000 0.806 241 E CB -0.255 29.437 29.700 -0.012 0.000 0.750 241 E HN 0.369 nan 8.360 nan 0.000 0.458 242 V N 1.482 121.404 119.914 0.013 0.000 2.307 242 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 242 V C 2.353 178.460 176.094 0.022 0.000 1.045 242 V CA 1.750 64.063 62.300 0.022 0.000 1.024 242 V CB -0.642 31.197 31.823 0.028 0.000 0.651 242 V HN 0.297 nan 8.190 nan 0.000 0.449 243 A N -0.513 122.321 122.820 0.023 0.000 2.024 243 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 243 A C 2.054 179.654 177.584 0.027 0.000 1.164 243 A CA 1.559 53.612 52.037 0.027 0.000 0.643 243 A CB -0.437 18.589 19.000 0.043 0.000 0.806 243 A HN 0.547 nan 8.150 nan 0.000 0.451 244 L N 0.184 121.422 121.223 0.024 0.000 2.607 244 L HA 0.065 4.405 4.340 -0.001 0.000 0.228 244 L C 0.743 177.624 176.870 0.018 0.000 1.123 244 L CA -0.285 54.568 54.840 0.021 0.000 0.890 244 L CB -0.528 41.542 42.059 0.018 0.000 1.103 244 L HN 0.513 nan 8.230 nan 0.000 0.468 245 N N -0.092 118.619 118.700 0.019 0.000 2.260 245 N HA -0.125 4.615 4.740 -0.001 0.000 0.230 245 N C 0.790 176.312 175.510 0.020 0.000 1.323 245 N CA -0.050 53.012 53.050 0.020 0.000 0.897 245 N CB 0.545 39.047 38.487 0.025 0.000 1.146 245 N HN -0.241 nan 8.380 nan 0.000 0.460 246 K N -0.289 120.123 120.400 0.020 0.000 2.280 246 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 246 K C 0.061 176.674 176.600 0.021 0.000 1.047 246 K CA 0.466 56.764 56.287 0.019 0.000 0.942 246 K CB -0.599 31.912 32.500 0.019 0.000 0.739 246 K HN 0.739 nan 8.250 nan 0.000 0.457 247 S N 0.478 116.193 115.700 0.025 0.000 2.589 247 S HA 0.112 4.581 4.470 -0.001 0.000 0.265 247 S C -0.030 174.583 174.600 0.023 0.000 1.342 247 S CA -0.796 57.420 58.200 0.028 0.000 1.005 247 S CB 0.772 63.993 63.200 0.035 0.000 0.909 247 S HN 0.081 nan 8.310 nan 0.000 0.555 248 E N 1.144 121.359 120.200 0.025 0.000 2.313 248 E HA 0.350 4.700 4.350 -0.001 0.000 0.272 248 E C 0.021 176.634 176.600 0.021 0.000 1.038 248 E CA -0.285 56.128 56.400 0.022 0.000 0.863 248 E CB 1.529 31.245 29.700 0.027 0.000 1.060 248 E HN 0.646 nan 8.360 nan 0.000 0.402 249 S N 1.359 117.070 115.700 0.017 0.000 2.608 249 S HA 0.247 4.717 4.470 -0.001 0.000 0.261 249 S C 0.473 175.094 174.600 0.035 0.000 1.314 249 S CA -0.537 57.671 58.200 0.013 0.000 0.992 249 S CB 0.402 63.608 63.200 0.010 0.000 0.935 249 S HN 0.288 nan 8.310 nan 0.000 0.564 250 I N 2.589 123.171 120.570 0.020 0.000 2.297 250 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 250 I C -0.472 175.713 176.117 0.113 0.000 1.033 250 I CA -0.453 60.875 61.300 0.046 0.000 1.253 250 I CB -0.101 37.885 38.000 -0.023 0.000 1.396 250 I HN 0.457 nan 8.210 nan 0.000 0.476 251 F N 7.833 127.775 119.950 -0.012 0.000 2.390 251 F HA 0.331 4.858 4.527 -0.001 0.000 0.361 251 F C 0.095 175.905 175.800 0.017 0.000 1.124 251 F CA -0.821 57.172 58.000 -0.010 0.000 1.149 251 F CB 0.940 39.934 39.000 -0.010 0.000 1.160 251 F HN 0.140 nan 8.300 nan 0.000 0.501 252 V N 7.405 127.081 119.914 -0.397 0.000 2.267 252 V HA 0.162 4.282 4.120 -0.001 0.000 0.254 252 V C -0.155 175.586 176.094 -0.589 0.000 1.144 252 V CA -0.437 61.670 62.300 -0.321 0.000 0.992 252 V CB -0.526 31.256 31.823 -0.068 0.000 1.199 252 V HN 0.720 nan 8.190 nan 0.000 0.493 253 D N 2.811 122.839 120.400 -0.620 0.000 2.506 253 D HA 0.225 4.864 4.640 -0.001 0.000 0.254 253 D C 1.031 177.206 176.300 -0.208 0.000 1.089 253 D CA -1.019 52.684 54.000 -0.495 0.000 1.050 253 D CB 1.528 42.038 40.800 -0.483 0.000 1.221 253 D HN 0.079 nan 8.370 nan 0.000 0.589 254 K N -0.084 120.239 120.400 -0.128 0.000 2.063 254 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 254 K C 1.533 178.103 176.600 -0.051 0.000 1.048 254 K CA 1.499 57.743 56.287 -0.072 0.000 0.928 254 K CB -0.204 32.270 32.500 -0.043 0.000 0.713 254 K HN 0.422 nan 8.250 nan 0.000 0.442 255 N N 0.531 119.210 118.700 -0.035 0.000 2.043 255 N HA -0.217 4.523 4.740 -0.001 0.000 0.193 255 N C 1.852 177.352 175.510 -0.016 0.000 1.037 255 N CA 1.272 54.316 53.050 -0.011 0.000 0.851 255 N CB -0.181 38.318 38.487 0.019 0.000 1.027 255 N HN 0.078 nan 8.380 nan 0.000 0.422 256 L N 1.625 122.831 121.223 -0.028 0.000 1.955 256 L HA -0.141 4.199 4.340 -0.001 0.000 0.213 256 L C 2.076 178.927 176.870 -0.031 0.000 1.072 256 L CA 1.426 56.256 54.840 -0.018 0.000 0.755 256 L CB -0.827 41.221 42.059 -0.020 0.000 0.888 256 L HN 0.268 nan 8.230 nan 0.000 0.432 257 I N -0.140 120.398 120.570 -0.054 0.000 2.145 257 I HA -0.366 3.804 4.170 -0.001 0.000 0.244 257 I C 2.044 178.126 176.117 -0.057 0.000 1.075 257 I CA 2.228 63.487 61.300 -0.069 0.000 1.332 257 I CB -0.835 37.119 38.000 -0.076 0.000 1.033 257 I HN 0.466 nan 8.210 nan 0.000 0.410 258 D N 0.649 121.023 120.400 -0.043 0.000 2.084 258 D HA -0.232 4.408 4.640 -0.001 0.000 0.194 258 D C 2.137 178.422 176.300 -0.025 0.000 0.990 258 D CA 1.288 55.269 54.000 -0.033 0.000 0.826 258 D CB -0.256 40.529 40.800 -0.025 0.000 0.971 258 D HN 0.396 nan 8.370 nan 0.000 0.453 259 K N 0.631 121.020 120.400 -0.018 0.000 2.044 259 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 259 K C 2.370 178.962 176.600 -0.013 0.000 1.049 259 K CA 0.878 57.160 56.287 -0.009 0.000 0.927 259 K CB -0.191 32.309 32.500 0.000 0.000 0.713 259 K HN 0.102 nan 8.250 nan 0.000 0.443 260 L N 0.106 121.316 121.223 -0.021 0.000 2.093 260 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 260 L C 2.582 179.431 176.870 -0.035 0.000 1.085 260 L CA 1.081 55.906 54.840 -0.027 0.000 0.755 260 L CB -0.513 41.519 42.059 -0.045 0.000 0.904 260 L HN 0.267 nan 8.230 nan 0.000 0.435 261 A N 0.093 122.887 122.820 -0.043 0.000 1.972 261 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 261 A C 2.527 180.095 177.584 -0.027 0.000 1.169 261 A CA 1.585 53.597 52.037 -0.041 0.000 0.635 261 A CB -0.523 18.450 19.000 -0.044 0.000 0.810 261 A HN 0.396 nan 8.150 nan 0.000 0.446 262 A N 0.018 122.826 122.820 -0.020 0.000 1.930 262 A HA 0.407 4.727 4.320 -0.001 0.000 0.217 262 A C 1.753 179.331 177.584 -0.010 0.000 1.175 262 A CA 1.193 53.222 52.037 -0.014 0.000 0.627 262 A CB -1.041 17.953 19.000 -0.010 0.000 0.815 262 A HN 1.031 nan 8.150 nan 0.000 0.443 263 A N 0.000 122.815 122.820 -0.008 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 263 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 263 A CB 0.000 19.001 19.000 0.002 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486