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 1iqc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANEPIQPIKA VTPENADMAE LGKMLFFDPR LSKSGFISCN SCHNLSMGGT DATA SEQUENCE DNITTSIGHK WQQGPINAPT VLNSSMNLAQ FWDGRAKDLK EQAAGPIANP DATA SEQUENCE KEMASTHEIA EKVVASMPQY RERFKKVFGS DEVTIDRITT AIAQFEETLV DATA SEQUENCE TPGSKFDKWL EGDKNALNQD ELEGYNLFKG SGCVQCHNGP AVGGSSYQKM DATA SEQUENCE GVFKPYETKN PAAGRMDVTG NEADRNVFKV PTLRNIELTY PYFHDGGAAT DATA SEQUENCE LEQAVETMGR IQLNREFNKD EVSKIVAFLK TLTGDQPDFK LPILPPSNND DATA SEQUENCE TPRSQPYE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 N N 1.226 119.955 118.700 0.048 0.000 2.453 2 N HA 0.245 4.984 4.740 -0.001 0.000 0.253 2 N C -0.313 175.255 175.510 0.097 0.000 1.252 2 N CA -0.328 52.756 53.050 0.056 0.000 0.917 2 N CB 0.548 39.062 38.487 0.045 0.000 1.117 2 N HN 0.315 nan 8.380 nan 0.000 0.442 3 E N 1.557 121.831 120.200 0.123 0.000 2.392 3 E HA 0.019 4.368 4.350 -0.001 0.000 0.264 3 E C -1.547 175.182 176.600 0.215 0.000 1.024 3 E CA -1.558 54.970 56.400 0.214 0.000 0.903 3 E CB 0.330 30.181 29.700 0.251 0.000 0.963 3 E HN 0.433 nan 8.360 nan 0.000 0.432 4 P HA 0.065 nan 4.420 nan 0.000 0.233 4 P C -0.069 177.395 177.300 0.274 0.000 1.167 4 P CA 0.877 64.120 63.100 0.238 0.000 0.770 4 P CB 0.352 32.201 31.700 0.248 0.000 0.837 5 I N -1.100 119.673 120.570 0.338 0.000 2.545 5 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 5 I C -0.331 175.935 176.117 0.248 0.000 1.040 5 I CA -0.952 60.547 61.300 0.331 0.000 1.068 5 I CB 2.310 40.603 38.000 0.489 0.000 1.251 5 I HN -0.320 nan 8.210 nan 0.000 0.424 6 Q N 5.635 125.540 119.800 0.175 0.000 2.399 6 Q HA 0.546 4.885 4.340 -0.001 0.000 0.276 6 Q C -2.603 173.449 176.000 0.087 0.000 1.098 6 Q CA -1.704 54.161 55.803 0.103 0.000 0.827 6 Q CB 1.523 30.302 28.738 0.068 0.000 1.386 6 Q HN 0.263 nan 8.270 nan 0.000 0.443 7 P HA 0.104 nan 4.420 nan 0.000 0.272 7 P C -0.687 176.627 177.300 0.022 0.000 1.223 7 P CA -0.035 63.079 63.100 0.024 0.000 0.784 7 P CB 0.531 32.223 31.700 -0.015 0.000 0.923 8 I N 2.475 123.056 120.570 0.019 0.000 2.371 8 I HA 0.131 4.300 4.170 -0.001 0.000 0.290 8 I C 0.861 176.973 176.117 -0.008 0.000 1.028 8 I CA -0.231 61.071 61.300 0.005 0.000 1.345 8 I CB 0.446 38.445 38.000 -0.001 0.000 1.407 8 I HN 0.149 nan 8.210 nan 0.000 0.501 9 K N 5.303 125.695 120.400 -0.013 0.000 2.143 9 K HA 0.602 4.921 4.320 -0.001 0.000 0.272 9 K C -0.104 176.482 176.600 -0.022 0.000 1.001 9 K CA -0.695 55.582 56.287 -0.017 0.000 0.915 9 K CB 1.527 34.017 32.500 -0.017 0.000 1.047 9 K HN 0.674 nan 8.250 nan 0.000 0.458 10 A N 1.964 124.771 122.820 -0.022 0.000 2.466 10 A HA 0.222 4.542 4.320 -0.001 0.000 0.238 10 A C -0.157 177.411 177.584 -0.027 0.000 1.074 10 A CA -0.212 51.811 52.037 -0.024 0.000 0.774 10 A CB 0.326 19.315 19.000 -0.020 0.000 1.015 10 A HN 0.425 nan 8.150 nan 0.000 0.498 11 V N 1.478 121.373 119.914 -0.031 0.000 2.604 11 V HA 0.556 4.676 4.120 -0.001 0.000 0.305 11 V C 0.183 176.259 176.094 -0.031 0.000 1.043 11 V CA -0.074 62.205 62.300 -0.035 0.000 0.888 11 V CB 2.129 33.922 31.823 -0.049 0.000 0.995 11 V HN 1.089 nan 8.190 nan 0.000 0.429 12 T N 2.712 117.248 114.554 -0.028 0.000 2.772 12 T HA 0.607 4.957 4.350 -0.001 0.000 0.288 12 T C -2.532 172.150 174.700 -0.030 0.000 0.994 12 T CA -1.937 60.148 62.100 -0.025 0.000 0.951 12 T CB 1.109 69.963 68.868 -0.022 0.000 0.933 12 T HN 0.421 nan 8.240 nan 0.000 0.447 13 P HA 0.112 nan 4.420 nan 0.000 0.264 13 P C 0.899 178.177 177.300 -0.037 0.000 1.183 13 P CA -0.224 62.855 63.100 -0.035 0.000 0.763 13 P CB 0.700 32.382 31.700 -0.030 0.000 0.807 14 E N 2.757 122.934 120.200 -0.038 0.000 2.153 14 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 14 E C 0.110 176.680 176.600 -0.050 0.000 0.988 14 E CA 0.789 57.166 56.400 -0.039 0.000 0.811 14 E CB 0.069 29.748 29.700 -0.035 0.000 0.746 14 E HN 0.484 nan 8.360 nan 0.000 0.466 15 N N -1.110 117.553 118.700 -0.061 0.000 2.617 15 N HA 0.271 5.011 4.740 -0.001 0.000 0.263 15 N C 0.130 175.590 175.510 -0.083 0.000 1.074 15 N CA 0.171 53.170 53.050 -0.085 0.000 0.841 15 N CB 1.186 39.599 38.487 -0.122 0.000 1.221 15 N HN 0.103 nan 8.380 nan 0.000 0.529 16 A N 2.574 125.352 122.820 -0.070 0.000 1.908 16 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 16 A C 1.583 179.119 177.584 -0.080 0.000 1.181 16 A CA 1.627 53.627 52.037 -0.061 0.000 0.627 16 A CB -0.282 18.688 19.000 -0.050 0.000 0.818 16 A HN 0.703 nan 8.150 nan 0.000 0.445 17 D N -0.891 119.447 120.400 -0.103 0.000 2.144 17 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 17 D C 1.893 178.096 176.300 -0.162 0.000 0.984 17 D CA 1.455 55.381 54.000 -0.125 0.000 0.834 17 D CB -0.372 40.348 40.800 -0.134 0.000 0.955 17 D HN 0.544 nan 8.370 nan 0.000 0.465 18 M N 0.359 119.843 119.600 -0.193 0.000 2.175 18 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 18 M C 1.956 178.186 176.300 -0.115 0.000 1.063 18 M CA 1.426 56.591 55.300 -0.225 0.000 1.119 18 M CB 0.120 32.570 32.600 -0.250 0.000 1.377 18 M HN -0.000 nan 8.290 nan 0.000 0.415 19 A N 0.069 122.849 122.820 -0.066 0.000 1.969 19 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 19 A C 1.901 179.462 177.584 -0.038 0.000 1.169 19 A CA 1.493 53.541 52.037 0.018 0.000 0.635 19 A CB -0.592 18.430 19.000 0.037 0.000 0.810 19 A HN 0.523 nan 8.150 nan 0.000 0.445 20 E N -0.475 119.665 120.200 -0.100 0.000 2.072 20 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 20 E C 1.976 178.473 176.600 -0.171 0.000 0.985 20 E CA 1.097 57.401 56.400 -0.160 0.000 0.801 20 E CB -0.430 29.193 29.700 -0.129 0.000 0.750 20 E HN 0.534 nan 8.360 nan 0.000 0.452 21 L N 0.545 121.689 121.223 -0.132 0.000 2.093 21 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 21 L C 2.081 178.904 176.870 -0.078 0.000 1.085 21 L CA 2.257 57.040 54.840 -0.095 0.000 0.755 21 L CB -0.916 41.031 42.059 -0.187 0.000 0.904 21 L HN 0.095 nan 8.230 nan 0.000 0.435 22 G N -0.692 108.054 108.800 -0.090 0.000 2.408 22 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 22 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 22 G C 1.697 176.438 174.900 -0.264 0.000 1.150 22 G CA 0.784 45.863 45.100 -0.035 0.000 0.776 22 G HN 0.457 nan 8.290 nan 0.000 0.542 23 K N -0.186 119.800 120.400 -0.691 0.000 2.032 23 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 23 K C 2.606 178.962 176.600 -0.407 0.000 1.048 23 K CA 1.343 56.828 56.287 -1.336 0.000 0.927 23 K CB -0.253 31.506 32.500 -1.235 0.000 0.712 23 K HN 0.311 nan 8.250 nan 0.000 0.441 24 M N 0.774 120.254 119.600 -0.199 0.000 2.080 24 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 24 M C 2.218 178.636 176.300 0.198 0.000 1.068 24 M CA 1.644 56.964 55.300 0.033 0.000 1.109 24 M CB -0.355 32.302 32.600 0.094 0.000 1.342 24 M HN 0.160 nan 8.290 nan 0.000 0.405 25 L N -1.199 120.123 121.223 0.164 0.000 2.083 25 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 25 L C 2.454 179.420 176.870 0.160 0.000 1.083 25 L CA 1.140 56.066 54.840 0.144 0.000 0.752 25 L CB -0.667 41.438 42.059 0.078 0.000 0.899 25 L HN 0.213 nan 8.230 nan 0.000 0.433 26 F N -0.202 119.756 119.950 0.013 0.000 2.216 26 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 26 F C 1.749 177.517 175.800 -0.054 0.000 1.085 26 F CA 1.411 59.413 58.000 0.003 0.000 1.326 26 F CB 0.019 39.032 39.000 0.020 0.000 1.027 26 F HN -0.080 nan 8.300 nan 0.000 0.497 27 F N -0.565 119.476 119.950 0.152 0.000 2.727 27 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 27 F C 0.620 176.447 175.800 0.044 0.000 1.097 27 F CA -0.184 57.875 58.000 0.098 0.000 1.330 27 F CB -0.220 38.852 39.000 0.121 0.000 1.084 27 F HN -0.252 nan 8.300 nan 0.000 0.578 28 D N 2.522 123.037 120.400 0.193 0.000 2.339 28 D HA 0.099 4.739 4.640 -0.001 0.000 0.241 28 D C -1.648 174.694 176.300 0.069 0.000 1.183 28 D CA -1.921 52.172 54.000 0.154 0.000 0.859 28 D CB 1.458 42.376 40.800 0.197 0.000 1.067 28 D HN 0.044 nan 8.370 nan 0.000 0.484 29 P HA -0.014 nan 4.420 nan 0.000 0.237 29 P C 0.852 178.182 177.300 0.050 0.000 1.178 29 P CA 0.231 63.347 63.100 0.026 0.000 0.766 29 P CB 0.410 32.126 31.700 0.028 0.000 0.876 30 R N -0.354 120.188 120.500 0.070 0.000 2.339 30 R HA 0.143 4.482 4.340 -0.001 0.000 0.199 30 R C 2.108 178.429 176.300 0.035 0.000 1.018 30 R CA 0.283 56.421 56.100 0.063 0.000 1.036 30 R CB -0.542 29.808 30.300 0.084 0.000 0.899 30 R HN 0.271 nan 8.270 nan 0.000 0.473 31 L N 0.575 121.811 121.223 0.022 0.000 2.395 31 L HA -0.010 4.330 4.340 -0.001 0.000 0.218 31 L C 1.015 177.887 176.870 0.004 0.000 1.130 31 L CA 0.273 55.115 54.840 0.004 0.000 0.826 31 L CB -0.248 41.807 42.059 -0.007 0.000 0.941 31 L HN 0.140 nan 8.230 nan 0.000 0.451 32 S N -1.191 114.514 115.700 0.009 0.000 2.654 32 S HA 0.151 4.621 4.470 -0.001 0.000 0.283 32 S C 0.885 175.484 174.600 -0.001 0.000 1.180 32 S CA -0.771 57.432 58.200 0.006 0.000 1.021 32 S CB 2.111 65.329 63.200 0.031 0.000 1.018 32 S HN 0.105 nan 8.310 nan 0.000 0.532 33 K N 0.843 121.208 120.400 -0.058 0.000 2.097 33 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 33 K C 2.076 178.679 176.600 0.004 0.000 1.049 33 K CA 1.819 58.050 56.287 -0.094 0.000 0.933 33 K CB -0.567 31.750 32.500 -0.306 0.000 0.717 33 K HN 0.781 nan 8.250 nan 0.000 0.442 34 S N -0.975 114.787 115.700 0.103 0.000 2.461 34 S HA 0.053 4.522 4.470 -0.001 0.000 0.228 34 S C 1.484 176.149 174.600 0.107 0.000 1.005 34 S CA 0.745 59.036 58.200 0.153 0.000 0.942 34 S CB -0.141 63.211 63.200 0.253 0.000 0.776 34 S HN 0.581 nan 8.310 nan 0.000 0.514 35 G N 0.365 109.235 108.800 0.116 0.000 2.148 35 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.254 35 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.254 35 G C 0.216 175.236 174.900 0.199 0.000 0.981 35 G CA 0.450 45.620 45.100 0.118 0.000 0.670 35 G HN 0.648 nan 8.290 nan 0.000 0.528 36 F N 0.290 120.250 119.950 0.016 0.000 2.752 36 F HA 0.530 5.057 4.527 -0.001 0.000 0.310 36 F C 0.862 176.669 175.800 0.011 0.000 1.097 36 F CA -0.778 57.232 58.000 0.016 0.000 1.238 36 F CB 0.585 39.588 39.000 0.006 0.000 1.061 36 F HN 0.096 nan 8.300 nan 0.000 0.591 37 I N 1.511 122.083 120.570 0.003 0.000 2.378 37 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 37 I C -0.006 176.042 176.117 -0.114 0.000 0.992 37 I CA -0.608 60.618 61.300 -0.123 0.000 1.154 37 I CB 1.448 39.427 38.000 -0.036 0.000 1.315 37 I HN 0.046 nan 8.210 nan 0.000 0.448 38 S N 3.471 119.059 115.700 -0.186 0.000 2.751 38 S HA 0.334 4.803 4.470 -0.001 0.000 0.310 38 S C 0.843 175.245 174.600 -0.330 0.000 1.128 38 S CA -0.741 57.335 58.200 -0.207 0.000 0.931 38 S CB 1.477 64.565 63.200 -0.186 0.000 1.177 38 S HN 0.691 nan 8.310 nan 0.000 0.530 39 C N 1.173 120.162 119.300 -0.519 0.000 2.425 39 C HA -0.018 4.441 4.460 -0.001 0.000 0.277 39 C C 2.701 177.216 174.990 -0.792 0.000 1.280 39 C CA 1.001 59.572 59.018 -0.745 0.000 1.744 39 C CB -1.777 25.078 27.740 -1.475 0.000 1.989 39 C HN 0.971 nan 8.230 nan 0.000 0.491 40 N N 0.948 119.128 118.700 -0.866 0.000 2.381 40 N HA -0.113 4.626 4.740 -0.001 0.000 0.182 40 N C 1.600 176.947 175.510 -0.272 0.000 1.025 40 N CA 1.056 53.816 53.050 -0.484 0.000 0.888 40 N CB 0.027 38.120 38.487 -0.656 0.000 0.965 40 N HN 0.466 nan 8.380 nan 0.000 0.438 41 S N -0.156 115.366 115.700 -0.297 0.000 2.368 41 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 41 S C 1.985 176.436 174.600 -0.248 0.000 1.030 41 S CA 0.948 58.994 58.200 -0.258 0.000 0.999 41 S CB -0.123 62.902 63.200 -0.292 0.000 0.844 41 S HN 0.530 nan 8.310 nan 0.000 0.459 42 C N 0.241 119.359 119.300 -0.303 0.000 2.735 42 C HA 0.239 4.698 4.460 -0.001 0.000 0.271 42 C C 0.636 175.295 174.990 -0.551 0.000 1.281 42 C CA -0.377 58.393 59.018 -0.412 0.000 1.719 42 C CB -0.738 26.716 27.740 -0.477 0.000 2.024 42 C HN 0.537 nan 8.230 nan 0.000 0.566 43 H N 1.160 120.176 119.070 -0.091 0.000 2.380 43 H HA 0.201 4.756 4.556 -0.001 0.000 0.231 43 H C -0.499 174.862 175.328 0.056 0.000 1.415 43 H CA -0.201 55.855 56.048 0.014 0.000 1.433 43 H CB -0.212 29.619 29.762 0.116 0.000 1.544 43 H HN 0.242 nan 8.280 nan 0.000 0.503 44 N N 2.774 121.508 118.700 0.057 0.000 2.416 44 N HA -0.012 4.728 4.740 -0.001 0.000 0.271 44 N C 1.129 176.704 175.510 0.107 0.000 1.245 44 N CA -0.051 53.033 53.050 0.057 0.000 0.940 44 N CB 0.530 39.018 38.487 0.001 0.000 1.175 44 N HN 0.518 nan 8.380 nan 0.000 0.483 45 L N 1.886 123.218 121.223 0.181 0.000 2.549 45 L HA -0.067 4.272 4.340 -0.001 0.000 0.229 45 L C 1.694 178.624 176.870 0.101 0.000 1.158 45 L CA 0.466 55.411 54.840 0.175 0.000 0.842 45 L CB -0.078 42.174 42.059 0.322 0.000 0.952 45 L HN 0.419 nan 8.230 nan 0.000 0.452 46 S N -0.779 114.980 115.700 0.098 0.000 2.528 46 S HA 0.165 4.635 4.470 -0.001 0.000 0.219 46 S C 1.586 176.204 174.600 0.030 0.000 0.985 46 S CA 0.537 58.768 58.200 0.053 0.000 0.914 46 S CB 0.233 63.475 63.200 0.069 0.000 0.776 46 S HN 0.317 nan 8.310 nan 0.000 0.526 47 M N -0.126 119.490 119.600 0.027 0.000 2.347 47 M HA 0.309 4.789 4.480 -0.001 0.000 0.302 47 M C 1.169 177.453 176.300 -0.027 0.000 1.051 47 M CA 0.355 55.658 55.300 0.005 0.000 0.988 47 M CB 0.592 33.187 32.600 -0.008 0.000 1.475 47 M HN 0.374 nan 8.290 nan 0.000 0.530 48 G N 0.114 108.906 108.800 -0.013 0.000 2.175 48 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.182 48 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.182 48 G C 0.755 175.646 174.900 -0.015 0.000 1.003 48 G CA -0.053 45.028 45.100 -0.031 0.000 0.666 48 G HN 0.749 nan 8.290 nan 0.000 0.506 49 G N -1.354 107.464 108.800 0.030 0.000 2.143 49 G HA2 0.225 4.185 3.960 -0.001 0.000 0.249 49 G HA3 0.225 4.185 3.960 -0.001 0.000 0.249 49 G C 0.809 175.796 174.900 0.146 0.000 0.981 49 G CA 1.680 46.839 45.100 0.098 0.000 0.665 49 G HN 2.605 nan 8.290 nan 0.000 0.528 50 T N -3.501 111.070 114.554 0.029 0.000 2.669 50 T HA 0.618 4.968 4.350 -0.001 0.000 0.283 50 T C 0.410 175.038 174.700 -0.119 0.000 1.019 50 T CA 0.628 62.709 62.100 -0.031 0.000 1.039 50 T CB 1.680 70.502 68.868 -0.076 0.000 1.374 50 T HN 0.237 nan 8.240 nan 0.000 0.523 51 D N -0.827 119.475 120.400 -0.162 0.000 2.398 51 D HA 0.144 4.783 4.640 -0.001 0.000 0.210 51 D C 0.279 176.498 176.300 -0.136 0.000 1.094 51 D CA -0.445 53.462 54.000 -0.156 0.000 0.839 51 D CB -0.585 40.104 40.800 -0.185 0.000 0.963 51 D HN 0.588 nan 8.370 nan 0.000 0.506 52 N N 0.398 118.986 118.700 -0.186 0.000 2.710 52 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 52 N C -0.249 175.220 175.510 -0.069 0.000 1.059 52 N CA 1.261 54.184 53.050 -0.212 0.000 0.720 52 N CB -1.371 36.981 38.487 -0.224 0.000 0.983 52 N HN 0.657 nan 8.380 nan 0.000 0.544 53 I N -5.861 114.663 120.570 -0.077 0.000 3.174 53 I HA 0.440 4.610 4.170 -0.001 0.000 0.313 53 I C 1.832 177.922 176.117 -0.046 0.000 1.155 53 I CA -0.753 60.523 61.300 -0.040 0.000 0.977 53 I CB 1.403 39.376 38.000 -0.045 0.000 1.248 53 I HN -0.097 nan 8.210 nan 0.000 0.453 54 T N -0.382 114.156 114.554 -0.027 0.000 2.635 54 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 54 T C 0.884 175.569 174.700 -0.026 0.000 1.040 54 T CA 1.945 64.030 62.100 -0.025 0.000 1.156 54 T CB -0.869 67.992 68.868 -0.012 0.000 0.863 54 T HN 0.961 nan 8.240 nan 0.000 0.430 55 T N -1.220 113.316 114.554 -0.031 0.000 2.883 55 T HA 0.606 4.955 4.350 -0.001 0.000 0.301 55 T C -0.704 173.957 174.700 -0.065 0.000 1.158 55 T CA -0.940 61.143 62.100 -0.028 0.000 1.007 55 T CB 1.994 70.852 68.868 -0.018 0.000 1.186 55 T HN 0.152 nan 8.240 nan 0.000 0.499 56 S N 1.123 116.782 115.700 -0.069 0.000 2.562 56 S HA 0.324 4.794 4.470 -0.001 0.000 0.281 56 S C 0.365 174.861 174.600 -0.174 0.000 1.333 56 S CA -0.621 57.504 58.200 -0.126 0.000 1.052 56 S CB -0.259 62.875 63.200 -0.110 0.000 0.884 56 S HN 0.575 nan 8.310 nan 0.000 0.506 57 I N 3.045 123.445 120.570 -0.284 0.000 2.337 57 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 57 I C 1.083 177.034 176.117 -0.277 0.000 1.046 57 I CA -0.088 60.950 61.300 -0.438 0.000 1.324 57 I CB 0.464 37.968 38.000 -0.827 0.000 1.409 57 I HN 0.695 nan 8.210 nan 0.000 0.494 58 G N 3.777 112.480 108.800 -0.162 0.000 2.795 58 G HA2 0.221 4.181 3.960 -0.001 0.000 0.267 58 G HA3 0.221 4.181 3.960 -0.001 0.000 0.267 58 G C -0.746 174.181 174.900 0.044 0.000 1.362 58 G CA -0.611 44.465 45.100 -0.040 0.000 1.048 58 G HN 0.624 nan 8.290 nan 0.000 0.547 59 H N -0.039 119.041 119.070 0.017 0.000 3.115 59 H HA 0.025 4.580 4.556 -0.001 0.000 0.324 59 H C 0.956 176.338 175.328 0.090 0.000 1.007 59 H CA 1.476 57.557 56.048 0.055 0.000 1.385 59 H CB 0.193 29.977 29.762 0.037 0.000 1.351 59 H HN 0.557 nan 8.280 nan 0.000 0.592 60 K N 3.713 123.883 120.400 -0.383 0.000 3.088 60 K HA -0.265 4.054 4.320 -0.001 0.000 0.273 60 K C -0.304 176.390 176.600 0.156 0.000 1.111 60 K CA 0.812 57.003 56.287 -0.161 0.000 0.803 60 K CB -1.194 31.180 32.500 -0.211 0.000 1.226 60 K HN 0.903 nan 8.250 nan 0.000 0.485 61 W N 0.620 121.896 121.300 -0.040 0.000 4.706 61 W HA -0.282 4.378 4.660 -0.001 0.000 0.366 61 W C -0.437 176.088 176.519 0.011 0.000 1.382 61 W CA 1.148 58.496 57.345 0.005 0.000 0.832 61 W CB -1.758 27.706 29.460 0.007 0.000 2.504 61 W HN 0.417 nan 8.180 nan 0.000 1.403 62 Q N 0.569 120.429 119.800 0.101 0.000 2.337 62 Q HA 0.037 4.377 4.340 -0.001 0.000 0.270 62 Q C 0.599 176.604 176.000 0.008 0.000 1.002 62 Q CA 0.381 56.228 55.803 0.073 0.000 0.888 62 Q CB 0.740 29.515 28.738 0.062 0.000 1.222 62 Q HN 0.199 nan 8.270 nan 0.000 0.400 63 Q N 1.568 121.389 119.800 0.036 0.000 2.337 63 Q HA 0.278 4.618 4.340 -0.001 0.000 0.255 63 Q C -0.151 175.847 176.000 -0.003 0.000 0.997 63 Q CA -0.475 55.331 55.803 0.005 0.000 0.925 63 Q CB 0.694 29.459 28.738 0.044 0.000 1.212 63 Q HN 0.792 nan 8.270 nan 0.000 0.436 64 G N 4.103 112.886 108.800 -0.028 0.000 2.614 64 G HA2 0.087 4.047 3.960 -0.001 0.000 0.239 64 G HA3 0.087 4.047 3.960 -0.001 0.000 0.239 64 G C -1.597 173.304 174.900 0.003 0.000 1.240 64 G CA -0.866 44.228 45.100 -0.011 0.000 0.842 64 G HN 0.701 nan 8.290 nan 0.000 0.584 65 P HA 0.133 nan 4.420 nan 0.000 0.230 65 P C 0.389 177.699 177.300 0.018 0.000 1.168 65 P CA 0.689 63.799 63.100 0.017 0.000 0.793 65 P CB 0.812 32.523 31.700 0.019 0.000 0.851 66 I N -1.043 119.543 120.570 0.026 0.000 3.004 66 I HA 0.272 4.442 4.170 -0.001 0.000 0.305 66 I C -0.896 175.260 176.117 0.065 0.000 1.312 66 I CA -1.252 60.055 61.300 0.012 0.000 0.992 66 I CB 2.630 40.630 38.000 0.002 0.000 1.282 66 I HN -0.294 nan 8.210 nan 0.000 0.449 67 N N 3.728 122.463 118.700 0.057 0.000 2.483 67 N HA 0.201 4.941 4.740 -0.001 0.000 0.264 67 N C -0.475 175.246 175.510 0.352 0.000 1.197 67 N CA -0.009 53.135 53.050 0.156 0.000 0.927 67 N CB 1.246 39.822 38.487 0.148 0.000 1.065 67 N HN 0.635 nan 8.380 nan 0.000 0.461 68 A N 5.555 128.494 122.820 0.198 0.000 2.451 68 A HA 0.297 4.617 4.320 -0.001 0.000 0.266 68 A C -1.986 175.738 177.584 0.233 0.000 1.119 68 A CA -1.082 51.077 52.037 0.204 0.000 0.786 68 A CB 0.177 19.152 19.000 -0.040 0.000 1.061 68 A HN 0.578 nan 8.150 nan 0.000 0.503 69 P HA 0.190 nan 4.420 nan 0.000 0.276 69 P C 0.076 177.460 177.300 0.139 0.000 1.252 69 P CA -0.190 62.969 63.100 0.097 0.000 0.802 69 P CB 0.832 32.446 31.700 -0.145 0.000 1.035 70 T N -0.472 114.107 114.554 0.041 0.000 2.907 70 T HA 0.167 4.516 4.350 -0.001 0.000 0.298 70 T C 1.336 176.010 174.700 -0.043 0.000 1.017 70 T CA -0.524 61.603 62.100 0.045 0.000 1.118 70 T CB -0.047 68.818 68.868 -0.005 0.000 0.948 70 T HN 0.231 nan 8.240 nan 0.000 0.531 71 V N 3.825 123.700 119.914 -0.064 0.000 3.306 71 V HA 0.330 4.450 4.120 -0.001 0.000 0.264 71 V C 1.109 177.121 176.094 -0.137 0.000 1.149 71 V CA 0.401 62.606 62.300 -0.158 0.000 1.143 71 V CB -1.006 30.722 31.823 -0.158 0.000 0.767 71 V HN 0.689 nan 8.190 nan 0.000 0.476 72 L N 2.935 124.101 121.223 -0.094 0.000 2.534 72 L HA 0.250 4.590 4.340 -0.001 0.000 0.271 72 L C 1.005 177.816 176.870 -0.098 0.000 1.178 72 L CA 0.374 55.154 54.840 -0.100 0.000 0.907 72 L CB -0.261 41.758 42.059 -0.068 0.000 1.164 72 L HN 0.448 nan 8.230 nan 0.000 0.482 73 N N 0.709 119.344 118.700 -0.109 0.000 2.828 73 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 73 N C 1.322 176.773 175.510 -0.098 0.000 1.044 73 N CA 1.227 54.222 53.050 -0.092 0.000 0.851 73 N CB -0.954 37.493 38.487 -0.066 0.000 1.136 73 N HN 0.845 nan 8.380 nan 0.000 0.572 74 S N -0.674 114.953 115.700 -0.121 0.000 2.474 74 S HA -0.111 4.359 4.470 -0.001 0.000 0.235 74 S C 1.951 176.480 174.600 -0.118 0.000 0.997 74 S CA 1.211 59.333 58.200 -0.129 0.000 0.949 74 S CB -0.301 62.804 63.200 -0.159 0.000 0.766 74 S HN 0.523 nan 8.310 nan 0.000 0.517 75 S N 1.812 117.444 115.700 -0.114 0.000 2.469 75 S HA 0.031 4.500 4.470 -0.001 0.000 0.238 75 S C 1.654 176.207 174.600 -0.077 0.000 0.998 75 S CA 0.987 59.129 58.200 -0.097 0.000 0.957 75 S CB -0.759 62.383 63.200 -0.097 0.000 0.764 75 S HN 0.574 nan 8.310 nan 0.000 0.514 76 M N 1.221 120.777 119.600 -0.073 0.000 2.556 76 M HA 0.191 4.671 4.480 -0.001 0.000 0.245 76 M C -0.201 176.061 176.300 -0.063 0.000 1.128 76 M CA -0.133 55.132 55.300 -0.058 0.000 1.069 76 M CB -0.261 32.312 32.600 -0.045 0.000 1.469 76 M HN 0.149 nan 8.290 nan 0.000 0.494 77 N N 1.879 120.531 118.700 -0.080 0.000 2.492 77 N HA 0.015 4.754 4.740 -0.001 0.000 0.260 77 N C 1.057 176.516 175.510 -0.085 0.000 1.215 77 N CA 0.090 53.085 53.050 -0.091 0.000 0.923 77 N CB 0.780 39.203 38.487 -0.106 0.000 1.092 77 N HN 0.325 nan 8.380 nan 0.000 0.448 78 L N -0.922 120.235 121.223 -0.109 0.000 2.291 78 L HA 0.313 4.652 4.340 -0.001 0.000 0.214 78 L C 0.574 177.413 176.870 -0.053 0.000 1.120 78 L CA 0.790 55.571 54.840 -0.099 0.000 0.799 78 L CB 0.002 41.958 42.059 -0.172 0.000 0.925 78 L HN 0.446 nan 8.230 nan 0.000 0.446 79 A N -0.615 122.180 122.820 -0.043 0.000 2.586 79 A HA 0.678 4.998 4.320 -0.001 0.000 0.290 79 A C -1.490 176.092 177.584 -0.004 0.000 1.086 79 A CA -0.808 51.246 52.037 0.029 0.000 0.665 79 A CB 1.062 20.162 19.000 0.168 0.000 1.279 79 A HN 0.139 nan 8.150 nan 0.000 0.423 80 Q N -0.180 119.608 119.800 -0.021 0.000 2.301 80 Q HA 0.839 5.178 4.340 -0.001 0.000 0.267 80 Q C -0.938 175.048 176.000 -0.023 0.000 1.035 80 Q CA -0.273 55.438 55.803 -0.153 0.000 0.856 80 Q CB 1.482 30.000 28.738 -0.366 0.000 1.337 80 Q HN 0.837 nan 8.270 nan 0.000 0.450 81 F N -1.736 118.239 119.950 0.041 0.000 2.183 81 F HA -0.258 4.268 4.527 -0.001 0.000 0.318 81 F C 0.141 176.035 175.800 0.157 0.000 1.269 81 F CA -0.565 57.498 58.000 0.106 0.000 0.912 81 F CB -0.331 38.762 39.000 0.155 0.000 4.135 81 F HN 0.662 nan 8.300 nan 0.000 0.137 82 W N 0.783 122.329 121.300 0.410 0.000 2.350 82 W HA -0.174 4.485 4.660 -0.001 0.000 0.289 82 W C 2.051 178.801 176.519 0.384 0.000 1.215 82 W CA 1.648 59.215 57.345 0.370 0.000 1.236 82 W CB -0.208 29.464 29.460 0.353 0.000 1.130 82 W HN 0.545 nan 8.180 nan 0.000 0.541 83 D N -1.698 118.999 120.400 0.495 0.000 2.363 83 D HA 0.154 4.793 4.640 -0.001 0.000 0.214 83 D C 1.662 178.087 176.300 0.208 0.000 1.093 83 D CA 0.454 54.601 54.000 0.245 0.000 0.837 83 D CB -0.565 40.294 40.800 0.098 0.000 0.948 83 D HN 0.084 nan 8.370 nan 0.000 0.507 84 G N 2.363 111.391 108.800 0.379 0.000 2.258 84 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.274 84 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.274 84 G C 1.110 176.166 174.900 0.260 0.000 1.021 84 G CA 0.689 46.014 45.100 0.375 0.000 0.798 84 G HN 0.627 nan 8.290 nan 0.000 0.507 85 R N -0.718 119.943 120.500 0.269 0.000 2.237 85 R HA 0.412 4.751 4.340 -0.001 0.000 0.219 85 R C 1.170 177.615 176.300 0.240 0.000 1.080 85 R CA 1.139 57.362 56.100 0.205 0.000 0.995 85 R CB 0.027 30.419 30.300 0.154 0.000 0.875 85 R HN 1.016 nan 8.270 nan 0.000 0.462 86 A N 1.436 124.440 122.820 0.306 0.000 2.292 86 A HA 0.250 4.570 4.320 -0.001 0.000 0.319 86 A C 0.520 178.155 177.584 0.086 0.000 1.206 86 A CA -0.796 51.351 52.037 0.183 0.000 0.835 86 A CB 1.470 20.525 19.000 0.091 0.000 1.164 86 A HN 0.264 nan 8.150 nan 0.000 0.505 87 K N 0.807 121.246 120.400 0.065 0.000 2.057 87 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 87 K C -0.023 176.581 176.600 0.008 0.000 1.050 87 K CA 2.010 58.323 56.287 0.044 0.000 0.935 87 K CB 0.050 32.575 32.500 0.041 0.000 0.715 87 K HN 0.948 nan 8.250 nan 0.000 0.439 88 D N -2.871 117.519 120.400 -0.017 0.000 2.677 88 D HA 0.028 4.667 4.640 -0.001 0.000 0.298 88 D C 0.791 177.046 176.300 -0.074 0.000 1.250 88 D CA -0.682 53.292 54.000 -0.043 0.000 0.888 88 D CB 0.107 40.892 40.800 -0.024 0.000 1.397 88 D HN -0.091 nan 8.370 nan 0.000 0.461 89 L N -0.284 120.891 121.223 -0.080 0.000 2.043 89 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 89 L C 2.555 179.392 176.870 -0.055 0.000 1.075 89 L CA 1.789 56.575 54.840 -0.089 0.000 0.752 89 L CB -0.481 41.534 42.059 -0.074 0.000 0.891 89 L HN 0.546 nan 8.230 nan 0.000 0.432 90 K N 0.411 120.795 120.400 -0.027 0.000 2.032 90 K HA -0.270 4.049 4.320 -0.001 0.000 0.209 90 K C 2.108 178.703 176.600 -0.008 0.000 1.048 90 K CA 1.923 58.207 56.287 -0.007 0.000 0.927 90 K CB -0.113 32.391 32.500 0.006 0.000 0.712 90 K HN 0.280 nan 8.250 nan 0.000 0.441 91 E N 0.056 120.253 120.200 -0.005 0.000 2.106 91 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 91 E C 2.210 178.827 176.600 0.028 0.000 0.984 91 E CA 0.910 57.322 56.400 0.021 0.000 0.806 91 E CB 0.040 29.761 29.700 0.036 0.000 0.750 91 E HN 0.316 nan 8.360 nan 0.000 0.458 92 Q N 0.742 120.513 119.800 -0.049 0.000 2.061 92 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 92 Q C 2.006 177.999 176.000 -0.012 0.000 0.984 92 Q CA 1.824 57.544 55.803 -0.138 0.000 0.846 92 Q CB -0.428 28.084 28.738 -0.377 0.000 0.902 92 Q HN 0.323 nan 8.270 nan 0.000 0.421 93 A N 0.631 123.443 122.820 -0.014 0.000 2.032 93 A HA -0.119 4.200 4.320 -0.001 0.000 0.221 93 A C 2.222 179.831 177.584 0.041 0.000 1.165 93 A CA 1.960 54.010 52.037 0.023 0.000 0.645 93 A CB -0.712 18.302 19.000 0.023 0.000 0.807 93 A HN 0.506 nan 8.150 nan 0.000 0.453 94 A N -0.705 122.138 122.820 0.039 0.000 2.066 94 A HA 0.271 4.591 4.320 -0.001 0.000 0.218 94 A C 2.227 179.957 177.584 0.243 0.000 1.157 94 A CA 1.478 53.535 52.037 0.033 0.000 0.670 94 A CB -1.007 17.982 19.000 -0.017 0.000 0.804 94 A HN 0.625 nan 8.150 nan 0.000 0.453 95 G N 1.014 109.956 108.800 0.236 0.000 2.484 95 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 95 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 95 G C 0.091 175.114 174.900 0.206 0.000 1.219 95 G CA 1.192 46.451 45.100 0.265 0.000 0.791 95 G HN 0.504 nan 8.290 nan 0.000 0.550 96 P HA -0.120 nan 4.420 nan 0.000 0.216 96 P C 1.995 179.350 177.300 0.093 0.000 1.150 96 P CA 1.118 64.300 63.100 0.136 0.000 0.843 96 P CB -0.153 31.627 31.700 0.133 0.000 0.787 97 I N 0.018 120.653 120.570 0.109 0.000 2.208 97 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 97 I C 2.243 178.414 176.117 0.090 0.000 1.097 97 I CA 1.827 63.186 61.300 0.098 0.000 1.363 97 I CB -0.636 37.443 38.000 0.132 0.000 1.051 97 I HN -0.056 nan 8.210 nan 0.000 0.413 98 A N -0.183 122.701 122.820 0.106 0.000 2.423 98 A HA 0.092 4.411 4.320 -0.001 0.000 0.246 98 A C 0.623 178.198 177.584 -0.014 0.000 1.278 98 A CA -0.303 51.731 52.037 -0.005 0.000 0.903 98 A CB -0.654 18.244 19.000 -0.170 0.000 0.997 98 A HN 0.428 nan 8.150 nan 0.000 0.510 99 N N 1.455 120.168 118.700 0.021 0.000 2.411 99 N HA 0.168 4.907 4.740 -0.001 0.000 0.259 99 N C -1.472 174.040 175.510 0.003 0.000 1.103 99 N CA -1.688 51.371 53.050 0.014 0.000 0.954 99 N CB 1.349 39.858 38.487 0.037 0.000 1.085 99 N HN 0.028 nan 8.380 nan 0.000 0.485 100 P HA -0.169 nan 4.420 nan 0.000 0.221 100 P C 0.151 177.473 177.300 0.036 0.000 1.145 100 P CA 1.348 64.448 63.100 0.000 0.000 0.795 100 P CB 0.261 31.962 31.700 0.001 0.000 0.775 101 K N -0.724 119.696 120.400 0.032 0.000 2.400 101 K HA 0.052 4.372 4.320 -0.001 0.000 0.194 101 K C 1.564 178.190 176.600 0.044 0.000 1.033 101 K CA 0.523 56.835 56.287 0.043 0.000 1.021 101 K CB 0.343 32.858 32.500 0.025 0.000 0.808 101 K HN 0.308 nan 8.250 nan 0.000 0.505 102 E N 0.079 120.303 120.200 0.040 0.000 3.376 102 E HA 0.168 4.518 4.350 -0.001 0.000 0.294 102 E C 1.513 178.139 176.600 0.043 0.000 0.882 102 E CA -0.216 56.203 56.400 0.033 0.000 1.130 102 E CB 0.081 29.800 29.700 0.032 0.000 2.830 102 E HN -0.042 nan 8.360 nan 0.000 0.562 103 M N 0.470 120.083 119.600 0.022 0.000 2.349 103 M HA 0.126 4.606 4.480 -0.001 0.000 0.266 103 M C 1.029 177.301 176.300 -0.047 0.000 1.076 103 M CA 0.912 56.217 55.300 0.007 0.000 1.126 103 M CB 0.108 32.709 32.600 0.003 0.000 1.392 103 M HN 0.429 nan 8.290 nan 0.000 0.440 104 A N 0.578 123.363 122.820 -0.058 0.000 2.826 104 A HA -0.193 4.126 4.320 -0.001 0.000 0.274 104 A C 0.915 178.406 177.584 -0.154 0.000 1.443 104 A CA 0.986 52.942 52.037 -0.135 0.000 0.833 104 A CB -1.960 16.868 19.000 -0.287 0.000 1.023 104 A HN 0.511 nan 8.150 nan 0.000 0.600 105 S N -1.515 114.135 115.700 -0.083 0.000 2.505 105 S HA 0.887 5.357 4.470 -0.001 0.000 0.273 105 S C 0.494 175.068 174.600 -0.044 0.000 1.123 105 S CA 0.839 59.001 58.200 -0.063 0.000 1.006 105 S CB 1.133 64.316 63.200 -0.028 0.000 1.243 105 S HN 1.913 nan 8.310 nan 0.000 0.498 106 T N -2.084 112.458 114.554 -0.019 0.000 2.883 106 T HA 0.480 4.830 4.350 -0.001 0.000 0.301 106 T C 0.268 175.007 174.700 0.065 0.000 1.158 106 T CA -0.591 61.487 62.100 -0.037 0.000 1.007 106 T CB 0.830 69.665 68.868 -0.055 0.000 1.186 106 T HN 0.674 nan 8.240 nan 0.000 0.499 107 H N 0.263 119.319 119.070 -0.022 0.000 2.387 107 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 107 H C 1.696 177.002 175.328 -0.038 0.000 1.090 107 H CA 1.613 57.645 56.048 -0.026 0.000 1.332 107 H CB 0.301 30.051 29.762 -0.019 0.000 1.386 107 H HN 0.698 nan 8.280 nan 0.000 0.516 108 E N 1.033 121.283 120.200 0.083 0.000 2.051 108 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 108 E C 2.152 178.754 176.600 0.002 0.000 0.991 108 E CA 1.090 57.504 56.400 0.023 0.000 0.799 108 E CB -0.141 29.559 29.700 0.001 0.000 0.748 108 E HN 0.480 nan 8.360 nan 0.000 0.449 109 I N 0.808 121.379 120.570 0.002 0.000 2.252 109 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 109 I C 2.372 178.482 176.117 -0.012 0.000 1.102 109 I CA 0.967 62.262 61.300 -0.008 0.000 1.385 109 I CB -0.399 37.594 38.000 -0.011 0.000 1.064 109 I HN 0.111 nan 8.210 nan 0.000 0.414 110 A N 0.657 123.477 122.820 0.000 0.000 1.908 110 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 110 A C 2.193 179.741 177.584 -0.060 0.000 1.181 110 A CA 1.855 53.881 52.037 -0.018 0.000 0.627 110 A CB -0.611 18.391 19.000 0.004 0.000 0.818 110 A HN 0.456 nan 8.150 nan 0.000 0.445 111 E N -0.216 119.946 120.200 -0.063 0.000 2.051 111 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 111 E C 2.093 178.622 176.600 -0.119 0.000 0.991 111 E CA 1.492 57.822 56.400 -0.117 0.000 0.799 111 E CB -0.158 29.483 29.700 -0.098 0.000 0.748 111 E HN 0.602 nan 8.360 nan 0.000 0.449 112 K N 0.418 120.775 120.400 -0.072 0.000 2.097 112 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 112 K C 2.210 178.782 176.600 -0.047 0.000 1.049 112 K CA 1.048 57.301 56.287 -0.057 0.000 0.933 112 K CB -0.099 32.382 32.500 -0.033 0.000 0.717 112 K HN -0.017 nan 8.250 nan 0.000 0.442 113 V N 1.130 121.021 119.914 -0.039 0.000 2.261 113 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 113 V C 2.302 178.385 176.094 -0.019 0.000 1.047 113 V CA 1.645 63.936 62.300 -0.014 0.000 1.015 113 V CB -0.364 31.455 31.823 -0.006 0.000 0.642 113 V HN 0.080 nan 8.190 nan 0.000 0.446 114 V N 0.308 120.162 119.914 -0.100 0.000 2.343 114 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 114 V C 2.657 178.690 176.094 -0.100 0.000 1.051 114 V CA 1.942 64.131 62.300 -0.185 0.000 1.036 114 V CB -1.166 30.426 31.823 -0.384 0.000 0.654 114 V HN 0.562 nan 8.190 nan 0.000 0.451 115 A N 0.716 123.444 122.820 -0.153 0.000 2.067 115 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 115 A C 2.469 180.037 177.584 -0.028 0.000 1.158 115 A CA 1.796 53.756 52.037 -0.127 0.000 0.661 115 A CB -0.615 18.292 19.000 -0.156 0.000 0.801 115 A HN 0.694 nan 8.150 nan 0.000 0.452 116 S N -0.894 114.806 115.700 0.001 0.000 2.474 116 S HA 0.084 4.553 4.470 -0.001 0.000 0.235 116 S C 0.779 175.413 174.600 0.058 0.000 0.997 116 S CA 0.454 58.669 58.200 0.025 0.000 0.949 116 S CB -0.454 62.762 63.200 0.027 0.000 0.766 116 S HN 0.476 nan 8.310 nan 0.000 0.517 117 M N 1.843 121.508 119.600 0.108 0.000 2.088 117 M HA 0.365 4.845 4.480 -0.001 0.000 0.346 117 M C -2.151 174.224 176.300 0.125 0.000 1.111 117 M CA -2.329 53.049 55.300 0.131 0.000 1.017 117 M CB 1.731 34.459 32.600 0.213 0.000 1.568 117 M HN -0.086 nan 8.290 nan 0.000 0.445 118 P HA -0.211 nan 4.420 nan 0.000 0.216 118 P C 0.905 178.251 177.300 0.076 0.000 1.154 118 P CA 1.554 64.693 63.100 0.065 0.000 0.865 118 P CB 0.148 31.870 31.700 0.037 0.000 0.789 119 Q N -2.277 117.544 119.800 0.036 0.000 2.170 119 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 119 Q C 2.052 178.083 176.000 0.052 0.000 0.976 119 Q CA 1.362 57.161 55.803 -0.006 0.000 0.858 119 Q CB -0.529 28.148 28.738 -0.102 0.000 0.907 119 Q HN 0.431 nan 8.270 nan 0.000 0.433 120 Y N 0.227 120.596 120.300 0.115 0.000 2.243 120 Y HA -0.098 4.452 4.550 -0.001 0.000 0.293 120 Y C 2.428 178.521 175.900 0.322 0.000 1.124 120 Y CA 0.544 58.776 58.100 0.221 0.000 1.159 120 Y CB 0.248 38.837 38.460 0.215 0.000 1.008 120 Y HN 0.008 nan 8.280 nan 0.000 0.527 121 R N 0.445 121.148 120.500 0.340 0.000 2.091 121 R HA -0.210 4.130 4.340 -0.001 0.000 0.238 121 R C 1.868 178.321 176.300 0.255 0.000 1.136 121 R CA 1.914 58.153 56.100 0.233 0.000 0.959 121 R CB -0.442 29.923 30.300 0.107 0.000 0.856 121 R HN 0.525 nan 8.270 nan 0.000 0.437 122 E N 0.231 120.545 120.200 0.189 0.000 2.110 122 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 122 E C 2.127 178.816 176.600 0.148 0.000 0.988 122 E CA 1.004 57.484 56.400 0.134 0.000 0.804 122 E CB -0.061 29.686 29.700 0.079 0.000 0.745 122 E HN 0.309 nan 8.360 nan 0.000 0.458 123 R N -0.185 120.429 120.500 0.189 0.000 2.090 123 R HA -0.048 4.291 4.340 -0.001 0.000 0.228 123 R C 2.061 178.432 176.300 0.119 0.000 1.110 123 R CA 0.956 57.125 56.100 0.114 0.000 0.973 123 R CB -0.205 30.154 30.300 0.098 0.000 0.869 123 R HN 0.147 nan 8.270 nan 0.000 0.440 124 F N 1.253 121.315 119.950 0.187 0.000 2.234 124 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 124 F C 2.533 178.488 175.800 0.258 0.000 1.087 124 F CA 1.265 59.448 58.000 0.305 0.000 1.340 124 F CB -0.025 39.114 39.000 0.230 0.000 1.031 124 F HN -0.073 nan 8.300 nan 0.000 0.500 125 K N 0.535 121.125 120.400 0.316 0.000 2.025 125 K HA -0.223 4.097 4.320 -0.001 0.000 0.207 125 K C 2.212 178.879 176.600 0.113 0.000 1.049 125 K CA 1.356 57.760 56.287 0.195 0.000 0.933 125 K CB -0.061 32.522 32.500 0.138 0.000 0.714 125 K HN -0.032 nan 8.250 nan 0.000 0.438 126 K N 0.529 120.969 120.400 0.066 0.000 2.026 126 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 126 K C 1.800 178.357 176.600 -0.072 0.000 1.048 126 K CA 1.531 57.816 56.287 -0.004 0.000 0.929 126 K CB -0.241 32.246 32.500 -0.021 0.000 0.713 126 K HN 0.014 nan 8.250 nan 0.000 0.439 127 V N -0.232 119.591 119.914 -0.152 0.000 2.346 127 V HA -0.097 4.022 4.120 -0.001 0.000 0.244 127 V C 1.676 177.467 176.094 -0.505 0.000 1.037 127 V CA 1.708 63.754 62.300 -0.423 0.000 1.029 127 V CB -0.431 30.942 31.823 -0.750 0.000 0.663 127 V HN 0.212 nan 8.190 nan 0.000 0.454 128 F N -0.355 119.605 119.950 0.016 0.000 2.721 128 F HA 0.520 5.047 4.527 -0.001 0.000 0.301 128 F C 1.833 177.659 175.800 0.045 0.000 1.096 128 F CA 0.783 58.807 58.000 0.040 0.000 1.308 128 F CB 0.624 39.675 39.000 0.084 0.000 1.086 128 F HN 0.243 nan 8.300 nan 0.000 0.587 129 G N 0.198 109.107 108.800 0.182 0.000 2.284 129 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 129 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 129 G C 0.285 175.259 174.900 0.123 0.000 1.009 129 G CA 0.069 45.243 45.100 0.123 0.000 0.625 129 G HN 0.551 nan 8.290 nan 0.000 0.501 130 S N 0.027 115.827 115.700 0.166 0.000 2.627 130 S HA 0.577 5.046 4.470 -0.001 0.000 0.283 130 S C 0.018 174.718 174.600 0.167 0.000 1.127 130 S CA 0.452 58.729 58.200 0.127 0.000 0.863 130 S CB 2.131 65.383 63.200 0.088 0.000 1.121 130 S HN 0.570 nan 8.310 nan 0.000 0.479 131 D N -0.565 119.904 120.400 0.116 0.000 2.325 131 D HA 0.045 4.685 4.640 -0.001 0.000 0.234 131 D C 0.316 176.625 176.300 0.016 0.000 1.122 131 D CA -0.237 53.835 54.000 0.119 0.000 0.850 131 D CB -0.270 40.582 40.800 0.086 0.000 0.921 131 D HN 0.752 nan 8.370 nan 0.000 0.513 132 E N 0.534 120.731 120.200 -0.004 0.000 2.344 132 E HA 0.225 4.575 4.350 -0.001 0.000 0.270 132 E C -0.927 175.523 176.600 -0.250 0.000 1.021 132 E CA -0.499 55.840 56.400 -0.101 0.000 0.887 132 E CB 1.038 30.700 29.700 -0.064 0.000 0.997 132 E HN -0.108 nan 8.360 nan 0.000 0.429 133 V N 4.964 124.646 119.914 -0.387 0.000 2.370 133 V HA 0.340 4.460 4.120 -0.001 0.000 0.283 133 V C 0.152 176.040 176.094 -0.343 0.000 1.023 133 V CA -0.335 61.586 62.300 -0.632 0.000 0.857 133 V CB 1.291 32.644 31.823 -0.783 0.000 0.985 133 V HN 0.881 nan 8.190 nan 0.000 0.443 134 T N 1.493 115.884 114.554 -0.272 0.000 2.903 134 T HA 0.485 4.834 4.350 -0.001 0.000 0.299 134 T C 0.648 175.267 174.700 -0.136 0.000 1.093 134 T CA -0.569 61.430 62.100 -0.169 0.000 1.002 134 T CB 1.793 70.575 68.868 -0.143 0.000 1.127 134 T HN 0.242 nan 8.240 nan 0.000 0.488 135 I N 1.153 121.649 120.570 -0.123 0.000 2.335 135 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 135 I C 2.015 178.049 176.117 -0.139 0.000 1.129 135 I CA 1.595 62.798 61.300 -0.163 0.000 1.402 135 I CB -0.530 37.299 38.000 -0.285 0.000 1.069 135 I HN 0.937 nan 8.210 nan 0.000 0.424 136 D N 0.251 120.581 120.400 -0.117 0.000 2.097 136 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 136 D C 2.214 178.449 176.300 -0.108 0.000 0.989 136 D CA 1.285 55.227 54.000 -0.096 0.000 0.827 136 D CB 0.035 40.784 40.800 -0.085 0.000 0.966 136 D HN 0.395 nan 8.370 nan 0.000 0.456 137 R N -0.010 120.374 120.500 -0.193 0.000 2.090 137 R HA 0.005 4.345 4.340 -0.001 0.000 0.228 137 R C 2.667 178.959 176.300 -0.014 0.000 1.110 137 R CA 0.483 56.361 56.100 -0.370 0.000 0.973 137 R CB -0.056 29.787 30.300 -0.761 0.000 0.869 137 R HN 0.312 nan 8.270 nan 0.000 0.440 138 I N 0.632 121.248 120.570 0.076 0.000 2.142 138 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 138 I C 2.549 178.704 176.117 0.063 0.000 1.078 138 I CA 1.908 63.281 61.300 0.121 0.000 1.343 138 I CB -0.566 37.467 38.000 0.055 0.000 1.046 138 I HN 0.333 nan 8.210 nan 0.000 0.405 139 T N -2.864 111.696 114.554 0.010 0.000 2.867 139 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 139 T C 1.776 176.507 174.700 0.052 0.000 1.057 139 T CA 1.665 63.774 62.100 0.015 0.000 1.136 139 T CB -0.764 68.087 68.868 -0.028 0.000 0.874 139 T HN 0.210 nan 8.240 nan 0.000 0.466 140 T N 1.964 116.561 114.554 0.073 0.000 2.821 140 T HA 0.137 4.487 4.350 -0.001 0.000 0.267 140 T C 2.445 177.231 174.700 0.145 0.000 1.046 140 T CA 1.193 63.365 62.100 0.120 0.000 1.139 140 T CB -0.699 68.287 68.868 0.195 0.000 0.871 140 T HN 0.610 nan 8.240 nan 0.000 0.454 141 A N 1.111 124.038 122.820 0.178 0.000 1.873 141 A HA 0.049 4.368 4.320 -0.001 0.000 0.215 141 A C 2.269 179.918 177.584 0.109 0.000 1.186 141 A CA 1.007 53.113 52.037 0.116 0.000 0.616 141 A CB -0.712 18.328 19.000 0.066 0.000 0.823 141 A HN 0.496 nan 8.150 nan 0.000 0.442 142 I N -0.083 120.562 120.570 0.126 0.000 2.208 142 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 142 I C 2.982 179.204 176.117 0.173 0.000 1.097 142 I CA 1.073 62.489 61.300 0.194 0.000 1.363 142 I CB -0.368 37.745 38.000 0.188 0.000 1.051 142 I HN 0.370 nan 8.210 nan 0.000 0.413 143 A N 0.311 123.188 122.820 0.095 0.000 1.908 143 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 143 A C 2.242 179.837 177.584 0.019 0.000 1.181 143 A CA 2.173 54.233 52.037 0.038 0.000 0.627 143 A CB -0.701 18.311 19.000 0.021 0.000 0.818 143 A HN 0.451 nan 8.150 nan 0.000 0.445 144 Q N -1.052 118.774 119.800 0.043 0.000 2.096 144 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 144 Q C 1.695 177.711 176.000 0.027 0.000 0.982 144 Q CA 2.214 58.028 55.803 0.018 0.000 0.850 144 Q CB -0.619 28.127 28.738 0.013 0.000 0.901 144 Q HN 0.623 nan 8.270 nan 0.000 0.422 145 F N 1.095 120.997 119.950 -0.080 0.000 2.134 145 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 145 F C 1.629 177.344 175.800 -0.140 0.000 1.097 145 F CA 1.965 59.892 58.000 -0.121 0.000 1.264 145 F CB -0.286 38.635 39.000 -0.131 0.000 1.001 145 F HN 0.192 nan 8.300 nan 0.000 0.479 146 E N -0.129 119.874 120.200 -0.328 0.000 2.204 146 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 146 E C 1.978 178.383 176.600 -0.326 0.000 0.990 146 E CA 1.022 57.159 56.400 -0.438 0.000 0.821 146 E CB -0.213 29.363 29.700 -0.207 0.000 0.750 146 E HN 0.474 nan 8.360 nan 0.000 0.477 147 E N 0.039 120.113 120.200 -0.209 0.000 2.204 147 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 147 E C 2.205 178.702 176.600 -0.171 0.000 0.990 147 E CA 1.549 57.858 56.400 -0.152 0.000 0.821 147 E CB -0.211 29.432 29.700 -0.095 0.000 0.750 147 E HN 0.385 nan 8.360 nan 0.000 0.477 148 T N -1.726 112.689 114.554 -0.232 0.000 3.088 148 T HA 0.061 4.411 4.350 -0.001 0.000 0.259 148 T C 1.479 176.042 174.700 -0.229 0.000 1.122 148 T CA -0.015 61.967 62.100 -0.196 0.000 1.095 148 T CB -0.197 68.576 68.868 -0.158 0.000 0.930 148 T HN 0.015 nan 8.240 nan 0.000 0.508 149 L N 3.370 124.391 121.223 -0.338 0.000 2.919 149 L HA 0.310 4.649 4.340 -0.001 0.000 0.242 149 L C 0.403 177.170 176.870 -0.172 0.000 1.366 149 L CA -0.713 53.954 54.840 -0.289 0.000 1.212 149 L CB -0.719 41.092 42.059 -0.413 0.000 1.604 149 L HN 0.286 nan 8.230 nan 0.000 0.433 150 V N -2.836 117.003 119.914 -0.125 0.000 2.863 150 V HA 0.576 4.695 4.120 -0.001 0.000 0.307 150 V C 0.657 176.712 176.094 -0.065 0.000 1.061 150 V CA -0.384 61.864 62.300 -0.087 0.000 1.024 150 V CB 1.470 33.251 31.823 -0.070 0.000 1.049 150 V HN 0.398 nan 8.190 nan 0.000 0.471 151 T N 0.662 115.185 114.554 -0.052 0.000 3.331 151 T HA 0.501 4.850 4.350 -0.001 0.000 0.381 151 T C -2.147 172.535 174.700 -0.029 0.000 1.656 151 T CA -1.350 60.725 62.100 -0.041 0.000 1.453 151 T CB 0.612 69.453 68.868 -0.044 0.000 1.066 151 T HN 0.778 nan 8.240 nan 0.000 0.655 152 P HA 0.494 nan 4.420 nan 0.000 0.276 152 P C 0.957 178.248 177.300 -0.014 0.000 1.261 152 P CA 0.341 63.431 63.100 -0.016 0.000 0.800 152 P CB 0.694 32.383 31.700 -0.018 0.000 1.066 153 G N -0.667 108.128 108.800 -0.009 0.000 2.175 153 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 153 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 153 G C 0.327 175.227 174.900 -0.001 0.000 0.982 153 G CA 0.272 45.367 45.100 -0.007 0.000 0.641 153 G HN 0.894 nan 8.290 nan 0.000 0.527 154 S N -0.192 115.512 115.700 0.007 0.000 2.576 154 S HA 0.406 4.876 4.470 -0.001 0.000 0.272 154 S C 1.446 176.068 174.600 0.036 0.000 1.352 154 S CA 0.672 58.881 58.200 0.014 0.000 1.021 154 S CB 1.282 64.493 63.200 0.019 0.000 0.887 154 S HN 0.408 nan 8.310 nan 0.000 0.542 155 K N 0.057 120.479 120.400 0.038 0.000 2.103 155 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 155 K C 1.683 178.350 176.600 0.111 0.000 1.048 155 K CA 1.504 57.825 56.287 0.058 0.000 0.930 155 K CB -0.420 32.104 32.500 0.040 0.000 0.716 155 K HN 0.656 nan 8.250 nan 0.000 0.444 156 F N 2.753 122.689 119.950 -0.024 0.000 2.171 156 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 156 F C 1.576 177.439 175.800 0.104 0.000 1.090 156 F CA 1.558 59.565 58.000 0.011 0.000 1.293 156 F CB -0.132 38.824 39.000 -0.073 0.000 1.013 156 F HN 0.002 nan 8.300 nan 0.000 0.486 157 D N 0.152 120.565 120.400 0.021 0.000 2.144 157 D HA -0.139 4.501 4.640 -0.001 0.000 0.200 157 D C 2.186 178.439 176.300 -0.077 0.000 0.978 157 D CA 1.174 55.140 54.000 -0.057 0.000 0.833 157 D CB -0.222 40.583 40.800 0.008 0.000 0.961 157 D HN 0.318 nan 8.370 nan 0.000 0.470 158 K N -0.614 119.774 120.400 -0.021 0.000 2.097 158 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 158 K C 1.981 178.571 176.600 -0.017 0.000 1.050 158 K CA 0.689 56.967 56.287 -0.016 0.000 0.938 158 K CB -0.119 32.390 32.500 0.015 0.000 0.718 158 K HN 0.217 nan 8.250 nan 0.000 0.442 159 W N 1.673 122.844 121.300 -0.215 0.000 2.381 159 W HA -0.112 4.548 4.660 -0.001 0.000 0.301 159 W C 1.404 177.744 176.519 -0.299 0.000 1.205 159 W CA 1.082 58.284 57.345 -0.239 0.000 1.285 159 W CB -0.199 29.094 29.460 -0.279 0.000 1.133 159 W HN -0.095 nan 8.180 nan 0.000 0.521 160 L N 0.480 121.514 121.223 -0.315 0.000 2.131 160 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 160 L C 1.990 178.656 176.870 -0.341 0.000 1.092 160 L CA 1.558 56.135 54.840 -0.438 0.000 0.759 160 L CB -0.675 41.184 42.059 -0.333 0.000 0.903 160 L HN 0.036 nan 8.230 nan 0.000 0.435 161 E N -0.726 119.331 120.200 -0.238 0.000 2.502 161 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 161 E C 1.344 177.831 176.600 -0.189 0.000 1.062 161 E CA 0.495 56.790 56.400 -0.174 0.000 0.867 161 E CB 0.288 29.922 29.700 -0.110 0.000 0.888 161 E HN 0.565 nan 8.360 nan 0.000 0.510 162 G N 1.829 110.467 108.800 -0.271 0.000 2.229 162 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.189 162 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.189 162 G C -0.077 174.711 174.900 -0.186 0.000 1.000 162 G CA -0.168 44.785 45.100 -0.244 0.000 0.663 162 G HN 0.231 nan 8.290 nan 0.000 0.493 163 D N 1.301 121.619 120.400 -0.137 0.000 2.483 163 D HA 0.370 5.010 4.640 -0.001 0.000 0.220 163 D C 1.730 178.045 176.300 0.024 0.000 1.173 163 D CA -0.422 53.552 54.000 -0.043 0.000 0.964 163 D CB 0.453 41.251 40.800 -0.003 0.000 1.046 163 D HN 0.049 nan 8.370 nan 0.000 0.517 164 K N 1.986 122.390 120.400 0.006 0.000 2.218 164 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 164 K C 0.815 177.550 176.600 0.224 0.000 1.046 164 K CA 0.663 57.028 56.287 0.130 0.000 0.933 164 K CB 0.097 32.635 32.500 0.063 0.000 0.728 164 K HN 0.452 nan 8.250 nan 0.000 0.454 165 N N 0.339 119.118 118.700 0.131 0.000 2.398 165 N HA 0.012 4.752 4.740 -0.001 0.000 0.188 165 N C 1.233 176.805 175.510 0.104 0.000 1.122 165 N CA 0.371 53.483 53.050 0.105 0.000 0.866 165 N CB 0.361 38.884 38.487 0.060 0.000 0.970 165 N HN 0.100 nan 8.380 nan 0.000 0.462 166 A N 0.364 123.274 122.820 0.150 0.000 2.066 166 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 166 A C 0.913 178.548 177.584 0.084 0.000 1.157 166 A CA 0.665 52.773 52.037 0.118 0.000 0.670 166 A CB 0.041 19.130 19.000 0.150 0.000 0.804 166 A HN 0.163 nan 8.150 nan 0.000 0.453 167 L N 0.529 121.796 121.223 0.074 0.000 2.362 167 L HA 0.344 4.684 4.340 -0.001 0.000 0.271 167 L C -0.558 176.305 176.870 -0.010 0.000 1.002 167 L CA -1.098 53.717 54.840 -0.041 0.000 0.818 167 L CB 1.901 43.785 42.059 -0.292 0.000 1.298 167 L HN 0.405 nan 8.230 nan 0.000 0.420 168 N N 0.655 119.345 118.700 -0.017 0.000 2.448 168 N HA 0.129 4.869 4.740 -0.001 0.000 0.274 168 N C 0.423 175.925 175.510 -0.012 0.000 1.239 168 N CA -0.677 52.372 53.050 -0.002 0.000 0.982 168 N CB 0.508 38.995 38.487 -0.001 0.000 1.199 168 N HN 0.471 nan 8.380 nan 0.000 0.576 169 Q N -0.523 119.278 119.800 0.001 0.000 2.112 169 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 169 Q C 0.600 176.593 176.000 -0.012 0.000 0.987 169 Q CA 1.954 57.758 55.803 0.001 0.000 0.858 169 Q CB -0.533 28.210 28.738 0.009 0.000 0.905 169 Q HN 0.692 nan 8.270 nan 0.000 0.420 170 D N -0.265 120.127 120.400 -0.012 0.000 2.117 170 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 170 D C 1.679 177.967 176.300 -0.020 0.000 0.987 170 D CA 1.254 55.245 54.000 -0.016 0.000 0.829 170 D CB -0.105 40.686 40.800 -0.014 0.000 0.961 170 D HN 0.465 nan 8.370 nan 0.000 0.460 171 E N -0.085 120.101 120.200 -0.022 0.000 2.077 171 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 171 E C 1.973 178.545 176.600 -0.048 0.000 0.989 171 E CA 0.314 56.708 56.400 -0.010 0.000 0.800 171 E CB -0.042 29.646 29.700 -0.021 0.000 0.746 171 E HN 0.092 nan 8.360 nan 0.000 0.452 172 L N 1.621 122.782 121.223 -0.103 0.000 2.056 172 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 172 L C 1.812 178.636 176.870 -0.077 0.000 1.078 172 L CA 1.835 56.587 54.840 -0.147 0.000 0.749 172 L CB -0.279 41.718 42.059 -0.104 0.000 0.901 172 L HN 0.043 nan 8.230 nan 0.000 0.433 173 E N -0.660 119.510 120.200 -0.050 0.000 2.153 173 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 173 E C 2.052 178.605 176.600 -0.078 0.000 0.988 173 E CA 0.894 57.266 56.400 -0.047 0.000 0.811 173 E CB -0.431 29.254 29.700 -0.026 0.000 0.746 173 E HN 0.693 nan 8.360 nan 0.000 0.466 174 G N 0.773 109.531 108.800 -0.069 0.000 2.418 174 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 174 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 174 G C 1.403 176.159 174.900 -0.240 0.000 1.158 174 G CA 0.806 45.863 45.100 -0.072 0.000 0.771 174 G HN 0.269 nan 8.290 nan 0.000 0.545 175 Y N 1.816 121.755 120.300 -0.602 0.000 2.200 175 Y HA -0.074 4.476 4.550 -0.001 0.000 0.290 175 Y C 2.500 178.140 175.900 -0.433 0.000 1.137 175 Y CA 1.802 59.266 58.100 -1.060 0.000 1.163 175 Y CB -0.697 37.206 38.460 -0.929 0.000 0.988 175 Y HN 0.300 nan 8.280 nan 0.000 0.518 176 N N -0.205 118.265 118.700 -0.384 0.000 2.166 176 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 176 N C 1.787 177.159 175.510 -0.230 0.000 1.019 176 N CA 1.270 54.126 53.050 -0.322 0.000 0.856 176 N CB -0.221 38.185 38.487 -0.136 0.000 0.993 176 N HN 0.338 nan 8.380 nan 0.000 0.426 177 L N -0.444 120.684 121.223 -0.159 0.000 2.109 177 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 177 L C 2.044 178.882 176.870 -0.055 0.000 1.086 177 L CA 0.663 55.462 54.840 -0.068 0.000 0.760 177 L CB -0.304 41.723 42.059 -0.054 0.000 0.910 177 L HN 0.164 nan 8.230 nan 0.000 0.437 178 F N 0.941 120.724 119.950 -0.278 0.000 2.095 178 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 178 F C 2.504 178.197 175.800 -0.179 0.000 1.104 178 F CA 1.746 59.618 58.000 -0.213 0.000 1.232 178 F CB -0.059 38.741 39.000 -0.333 0.000 0.987 178 F HN -0.129 nan 8.300 nan 0.000 0.475 179 K N -0.393 119.880 120.400 -0.212 0.000 2.007 179 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 179 K C 2.378 178.882 176.600 -0.159 0.000 1.047 179 K CA 1.146 57.296 56.287 -0.229 0.000 0.937 179 K CB -1.035 31.246 32.500 -0.365 0.000 0.718 179 K HN 0.402 nan 8.250 nan 0.000 0.438 180 G N 1.194 109.911 108.800 -0.138 0.000 2.442 180 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 180 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 180 G C 1.571 176.446 174.900 -0.041 0.000 1.141 180 G CA 1.378 46.434 45.100 -0.073 0.000 0.763 180 G HN 0.435 nan 8.290 nan 0.000 0.554 181 S N -0.690 115.000 115.700 -0.017 0.000 2.428 181 S HA 0.322 4.792 4.470 -0.001 0.000 0.230 181 S C 1.872 176.460 174.600 -0.020 0.000 1.014 181 S CA 1.271 59.489 58.200 0.031 0.000 0.957 181 S CB -0.073 63.260 63.200 0.222 0.000 0.784 181 S HN 1.562 nan 8.310 nan 0.000 0.499 182 G N -0.591 108.163 108.800 -0.078 0.000 2.205 182 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.180 182 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.180 182 G C 0.839 175.657 174.900 -0.135 0.000 1.004 182 G CA -0.124 44.929 45.100 -0.078 0.000 0.670 182 G HN 0.526 nan 8.290 nan 0.000 0.496 183 C N 0.907 120.028 119.300 -0.298 0.000 2.413 183 C HA -0.008 4.452 4.460 -0.001 0.000 0.277 183 C C 2.974 177.743 174.990 -0.369 0.000 1.265 183 C CA 1.691 60.428 59.018 -0.468 0.000 1.752 183 C CB -1.344 25.601 27.740 -1.325 0.000 1.998 183 C HN 1.071 nan 8.230 nan 0.000 0.489 184 V N 0.409 120.109 119.914 -0.357 0.000 3.186 184 V HA -0.234 3.885 4.120 -0.001 0.000 0.270 184 V C 2.206 178.303 176.094 0.005 0.000 1.149 184 V CA 2.044 64.314 62.300 -0.050 0.000 1.160 184 V CB -1.260 30.589 31.823 0.043 0.000 0.758 184 V HN 0.722 nan 8.190 nan 0.000 0.516 185 Q N -0.267 119.515 119.800 -0.031 0.000 2.124 185 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 185 Q C 1.890 177.882 176.000 -0.013 0.000 0.977 185 Q CA 2.646 58.445 55.803 -0.008 0.000 0.850 185 Q CB -0.036 28.700 28.738 -0.004 0.000 0.901 185 Q HN 0.777 nan 8.270 nan 0.000 0.429 186 C N -0.828 118.445 119.300 -0.045 0.000 2.800 186 C HA 0.252 4.712 4.460 -0.001 0.000 0.379 186 C C 0.534 175.414 174.990 -0.184 0.000 1.304 186 C CA -0.554 58.386 59.018 -0.129 0.000 1.960 186 C CB -0.224 27.392 27.740 -0.206 0.000 2.599 186 C HN 0.406 nan 8.230 nan 0.000 0.578 187 H N 3.370 122.497 119.070 0.095 0.000 2.746 187 H HA 0.362 4.918 4.556 -0.001 0.000 0.269 187 H C -0.641 174.831 175.328 0.240 0.000 1.248 187 H CA 0.383 56.548 56.048 0.195 0.000 1.258 187 H CB 0.067 30.045 29.762 0.361 0.000 1.441 187 H HN 0.687 nan 8.280 nan 0.000 0.508 188 N N 0.376 119.221 118.700 0.242 0.000 3.204 188 N HA 0.527 5.266 4.740 -0.001 0.000 0.285 188 N C 0.167 175.775 175.510 0.165 0.000 1.536 188 N CA -0.212 52.973 53.050 0.225 0.000 0.832 188 N CB 1.213 39.796 38.487 0.160 0.000 1.645 188 N HN 0.524 nan 8.380 nan 0.000 0.586 189 G N -1.286 107.607 108.800 0.155 0.000 2.760 189 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.246 189 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.246 189 G C -2.143 172.829 174.900 0.120 0.000 1.359 189 G CA -0.269 44.899 45.100 0.113 0.000 0.861 189 G HN 0.579 nan 8.290 nan 0.000 0.541 190 P HA 0.045 nan 4.420 nan 0.000 0.218 190 P C 1.844 179.184 177.300 0.067 0.000 1.148 190 P CA 2.857 66.001 63.100 0.074 0.000 0.822 190 P CB 0.031 31.755 31.700 0.040 0.000 0.784 191 A N -1.352 121.501 122.820 0.055 0.000 2.275 191 A HA 0.175 4.495 4.320 -0.001 0.000 0.212 191 A C 0.695 178.323 177.584 0.073 0.000 1.201 191 A CA 0.077 52.138 52.037 0.040 0.000 0.843 191 A CB -0.577 18.431 19.000 0.013 0.000 0.873 191 A HN -0.014 nan 8.150 nan 0.000 0.492 192 V N -1.579 118.410 119.914 0.126 0.000 5.616 192 V HA -0.099 4.021 4.120 -0.001 0.000 0.301 192 V C 0.856 177.114 176.094 0.273 0.000 0.564 192 V CA 0.987 63.411 62.300 0.207 0.000 0.653 192 V CB -2.493 29.402 31.823 0.120 0.000 0.372 192 V HN 1.973 nan 8.190 nan 0.000 1.029 193 G N -1.702 107.211 108.800 0.189 0.000 2.346 193 G HA2 0.547 4.507 3.960 -0.001 0.000 0.294 193 G HA3 0.547 4.507 3.960 -0.001 0.000 0.294 193 G C 0.682 175.605 174.900 0.039 0.000 1.294 193 G CA 0.515 45.702 45.100 0.144 0.000 0.962 193 G HN 2.028 nan 8.290 nan 0.000 0.508 194 G N -1.479 107.314 108.800 -0.011 0.000 2.189 194 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.267 194 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.267 194 G C 1.313 176.151 174.900 -0.103 0.000 0.975 194 G CA 1.987 47.048 45.100 -0.065 0.000 0.644 194 G HN 2.361 nan 8.290 nan 0.000 0.537 195 S N -1.122 114.520 115.700 -0.097 0.000 2.554 195 S HA 0.637 5.107 4.470 -0.001 0.000 0.226 195 S C 0.542 175.039 174.600 -0.171 0.000 0.980 195 S CA 1.050 59.182 58.200 -0.113 0.000 0.939 195 S CB 0.391 63.559 63.200 -0.053 0.000 0.832 195 S HN 2.083 nan 8.310 nan 0.000 0.486 196 S N -0.369 115.188 115.700 -0.238 0.000 2.636 196 S HA 0.627 5.096 4.470 -0.001 0.000 0.266 196 S C -1.785 172.617 174.600 -0.330 0.000 1.147 196 S CA -1.023 57.004 58.200 -0.289 0.000 0.815 196 S CB 0.191 63.325 63.200 -0.110 0.000 1.119 196 S HN 0.245 nan 8.310 nan 0.000 0.470 197 Y N 0.833 121.150 120.300 0.029 0.000 2.341 197 Y HA 0.713 5.262 4.550 -0.001 0.000 0.337 197 Y C 0.522 176.444 175.900 0.036 0.000 1.014 197 Y CA -0.601 57.528 58.100 0.047 0.000 1.111 197 Y CB 1.462 39.942 38.460 0.032 0.000 1.194 197 Y HN 0.517 nan 8.280 nan 0.000 0.462 198 Q N 1.501 121.425 119.800 0.207 0.000 2.456 198 Q HA 0.313 4.652 4.340 -0.001 0.000 0.283 198 Q C -1.227 174.861 176.000 0.147 0.000 1.084 198 Q CA -1.472 54.409 55.803 0.130 0.000 0.801 198 Q CB 2.621 31.404 28.738 0.075 0.000 1.434 198 Q HN 0.521 nan 8.270 nan 0.000 0.419 199 K N 1.123 121.582 120.400 0.099 0.000 2.350 199 K HA 0.223 4.542 4.320 -0.001 0.000 0.279 199 K C -0.377 176.306 176.600 0.138 0.000 1.027 199 K CA -0.116 56.229 56.287 0.097 0.000 0.969 199 K CB 0.336 32.865 32.500 0.049 0.000 0.954 199 K HN 0.500 nan 8.250 nan 0.000 0.474 200 M N 4.565 124.281 119.600 0.194 0.000 2.206 200 M HA 0.378 4.858 4.480 -0.001 0.000 0.353 200 M C -0.259 176.118 176.300 0.127 0.000 1.242 200 M CA 0.197 55.585 55.300 0.146 0.000 1.179 200 M CB 0.032 32.753 32.600 0.201 0.000 1.374 200 M HN 0.714 nan 8.290 nan 0.000 0.427 201 G N 3.235 112.095 108.800 0.101 0.000 2.978 201 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.193 201 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.193 201 G C 0.011 174.979 174.900 0.112 0.000 1.038 201 G CA -0.313 44.863 45.100 0.127 0.000 1.103 201 G HN 0.629 nan 8.290 nan 0.000 0.574 202 V N 0.094 120.090 119.914 0.137 0.000 2.255 202 V HA -0.005 4.115 4.120 -0.001 0.000 0.243 202 V C 2.386 178.469 176.094 -0.019 0.000 1.038 202 V CA 2.414 64.751 62.300 0.062 0.000 1.008 202 V CB -0.597 31.293 31.823 0.112 0.000 0.645 202 V HN 0.491 nan 8.190 nan 0.000 0.449 203 F N -0.657 119.306 119.950 0.022 0.000 2.387 203 F HA 0.246 4.773 4.527 -0.001 0.000 0.294 203 F C 1.135 176.948 175.800 0.020 0.000 1.093 203 F CA 0.607 58.616 58.000 0.015 0.000 1.420 203 F CB 0.171 39.175 39.000 0.007 0.000 1.086 203 F HN 0.016 nan 8.300 nan 0.000 0.531 204 K N 0.051 120.582 120.400 0.219 0.000 2.508 204 K HA 0.357 4.677 4.320 -0.001 0.000 0.260 204 K C -2.861 173.813 176.600 0.124 0.000 0.949 204 K CA -2.073 54.297 56.287 0.138 0.000 0.834 204 K CB 1.824 34.398 32.500 0.125 0.000 1.365 204 K HN -0.276 nan 8.250 nan 0.000 0.437 205 P HA 0.079 nan 4.420 nan 0.000 0.274 205 P C -0.844 176.542 177.300 0.144 0.000 1.231 205 P CA -0.253 62.912 63.100 0.109 0.000 0.790 205 P CB 0.485 32.226 31.700 0.069 0.000 0.951 206 Y N 1.358 121.674 120.300 0.026 0.000 2.404 206 Y HA 0.139 4.689 4.550 -0.001 0.000 0.344 206 Y C 0.443 176.349 175.900 0.010 0.000 0.995 206 Y CA -0.413 57.683 58.100 -0.006 0.000 1.201 206 Y CB 0.596 39.027 38.460 -0.049 0.000 1.151 206 Y HN 0.334 nan 8.280 nan 0.000 0.517 207 E N 4.850 124.808 120.200 -0.403 0.000 2.217 207 E HA 0.190 4.540 4.350 -0.001 0.000 0.279 207 E C -0.442 175.788 176.600 -0.617 0.000 1.068 207 E CA -0.052 56.123 56.400 -0.374 0.000 0.882 207 E CB 1.134 30.716 29.700 -0.197 0.000 1.039 207 E HN 0.586 nan 8.360 nan 0.000 0.418 208 T N 1.806 116.128 114.554 -0.388 0.000 2.885 208 T HA 0.235 4.584 4.350 -0.001 0.000 0.322 208 T C -0.275 174.346 174.700 -0.131 0.000 1.387 208 T CA -0.727 61.187 62.100 -0.310 0.000 1.041 208 T CB 1.151 69.811 68.868 -0.346 0.000 1.287 208 T HN 0.292 nan 8.240 nan 0.000 0.491 209 K N 1.355 121.701 120.400 -0.090 0.000 2.379 209 K HA 0.270 4.590 4.320 -0.001 0.000 0.194 209 K C 0.901 177.492 176.600 -0.015 0.000 1.031 209 K CA -0.155 56.107 56.287 -0.042 0.000 1.037 209 K CB 0.175 32.655 32.500 -0.034 0.000 0.824 209 K HN 0.400 nan 8.250 nan 0.000 0.516 210 N N 2.198 120.889 118.700 -0.015 0.000 2.468 210 N HA -0.013 4.726 4.740 -0.001 0.000 0.265 210 N C -1.671 173.888 175.510 0.081 0.000 1.199 210 N CA -0.822 52.244 53.050 0.027 0.000 0.928 210 N CB 1.023 39.513 38.487 0.004 0.000 1.059 210 N HN 0.001 nan 8.380 nan 0.000 0.467 211 P HA 0.021 nan 4.420 nan 0.000 0.241 211 P C -0.093 177.261 177.300 0.090 0.000 1.191 211 P CA 0.095 63.236 63.100 0.067 0.000 0.771 211 P CB 0.084 31.807 31.700 0.038 0.000 0.929 212 A N 0.822 123.724 122.820 0.137 0.000 2.567 212 A HA 0.293 4.613 4.320 -0.001 0.000 0.240 212 A C 1.361 179.021 177.584 0.127 0.000 1.053 212 A CA 0.578 52.698 52.037 0.137 0.000 0.755 212 A CB -0.062 19.048 19.000 0.182 0.000 0.978 212 A HN 0.258 nan 8.150 nan 0.000 0.507 213 A N 2.593 125.413 122.820 0.001 0.000 2.390 213 A HA 0.539 4.858 4.320 -0.001 0.000 0.232 213 A C 1.563 178.913 177.584 -0.391 0.000 1.233 213 A CA 1.112 53.080 52.037 -0.115 0.000 0.907 213 A CB -0.906 18.043 19.000 -0.085 0.000 0.967 213 A HN 2.809 nan 8.150 nan 0.000 0.512 214 G N 0.401 108.918 108.800 -0.471 0.000 2.547 214 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.271 214 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.271 214 G C 0.947 175.610 174.900 -0.394 0.000 1.209 214 G CA 0.210 44.844 45.100 -0.778 0.000 0.959 214 G HN 0.286 nan 8.290 nan 0.000 0.563 215 R N -0.254 119.995 120.500 -0.419 0.000 2.154 215 R HA -0.118 4.222 4.340 -0.001 0.000 0.248 215 R C 2.679 178.842 176.300 -0.227 0.000 1.155 215 R CA 1.979 57.892 56.100 -0.311 0.000 0.979 215 R CB -0.901 29.181 30.300 -0.365 0.000 0.869 215 R HN 0.668 nan 8.270 nan 0.000 0.452 216 M N 0.945 120.414 119.600 -0.218 0.000 2.267 216 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 216 M C 0.626 176.857 176.300 -0.115 0.000 1.063 216 M CA 1.710 56.921 55.300 -0.148 0.000 1.090 216 M CB -0.058 32.463 32.600 -0.131 0.000 1.392 216 M HN -0.092 nan 8.290 nan 0.000 0.422 217 D N -0.439 119.890 120.400 -0.118 0.000 2.218 217 D HA -0.125 4.514 4.640 -0.001 0.000 0.204 217 D C 1.901 178.160 176.300 -0.069 0.000 0.976 217 D CA 1.190 55.143 54.000 -0.079 0.000 0.853 217 D CB -0.045 40.716 40.800 -0.065 0.000 0.939 217 D HN 0.284 nan 8.370 nan 0.000 0.481 218 V N 0.158 120.020 119.914 -0.087 0.000 2.500 218 V HA -0.088 4.032 4.120 -0.001 0.000 0.243 218 V C 2.484 178.535 176.094 -0.070 0.000 1.039 218 V CA 1.863 64.119 62.300 -0.073 0.000 1.053 218 V CB -0.239 31.529 31.823 -0.092 0.000 0.695 218 V HN 0.335 nan 8.190 nan 0.000 0.463 219 T N -3.058 111.442 114.554 -0.089 0.000 3.040 219 T HA 0.268 4.617 4.350 -0.001 0.000 0.252 219 T C 1.703 176.367 174.700 -0.060 0.000 1.064 219 T CA 1.185 63.241 62.100 -0.074 0.000 1.110 219 T CB 0.635 69.450 68.868 -0.088 0.000 0.921 219 T HN 0.941 nan 8.240 nan 0.000 0.480 220 G N 1.648 110.409 108.800 -0.066 0.000 2.179 220 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 220 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 220 G C -0.115 174.754 174.900 -0.052 0.000 0.977 220 G CA 0.089 45.157 45.100 -0.053 0.000 0.641 220 G HN 0.704 nan 8.290 nan 0.000 0.533 221 N N 0.317 118.981 118.700 -0.060 0.000 2.472 221 N HA 0.423 5.163 4.740 -0.001 0.000 0.277 221 N C 0.969 176.443 175.510 -0.059 0.000 1.081 221 N CA -0.157 52.861 53.050 -0.054 0.000 0.973 221 N CB 1.039 39.494 38.487 -0.053 0.000 1.105 221 N HN 0.187 nan 8.380 nan 0.000 0.470 222 E N 2.671 122.842 120.200 -0.048 0.000 2.209 222 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 222 E C 1.555 178.124 176.600 -0.051 0.000 0.993 222 E CA 1.208 57.580 56.400 -0.046 0.000 0.819 222 E CB -0.072 29.608 29.700 -0.034 0.000 0.745 222 E HN 0.730 nan 8.360 nan 0.000 0.477 223 A N 0.262 123.052 122.820 -0.050 0.000 2.121 223 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 223 A C 1.329 178.874 177.584 -0.065 0.000 1.154 223 A CA 1.480 53.488 52.037 -0.049 0.000 0.679 223 A CB -0.136 18.840 19.000 -0.041 0.000 0.795 223 A HN 0.177 nan 8.150 nan 0.000 0.458 224 D N -1.038 119.310 120.400 -0.087 0.000 2.349 224 D HA 0.048 4.688 4.640 -0.001 0.000 0.214 224 D C 0.734 176.933 176.300 -0.168 0.000 1.063 224 D CA -0.052 53.872 54.000 -0.127 0.000 0.847 224 D CB -0.046 40.666 40.800 -0.147 0.000 0.933 224 D HN 0.403 nan 8.370 nan 0.000 0.513 225 R N 1.412 121.836 120.500 -0.128 0.000 2.484 225 R HA -0.024 4.316 4.340 -0.001 0.000 0.293 225 R C 0.074 176.282 176.300 -0.152 0.000 1.023 225 R CA 0.453 56.472 56.100 -0.135 0.000 1.037 225 R CB -0.254 30.003 30.300 -0.072 0.000 0.951 225 R HN 0.052 nan 8.270 nan 0.000 0.418 226 N N 0.976 119.519 118.700 -0.260 0.000 2.850 226 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 226 N C -1.233 174.110 175.510 -0.278 0.000 1.060 226 N CA 0.432 53.357 53.050 -0.208 0.000 0.825 226 N CB -0.586 37.946 38.487 0.075 0.000 1.132 226 N HN 0.192 nan 8.380 nan 0.000 0.564 227 V N 1.508 121.147 119.914 -0.458 0.000 2.370 227 V HA 0.556 4.676 4.120 -0.001 0.000 0.279 227 V C -0.034 175.821 176.094 -0.397 0.000 1.029 227 V CA -0.005 62.156 62.300 -0.232 0.000 0.870 227 V CB 0.431 32.170 31.823 -0.140 0.000 0.984 227 V HN 0.096 nan 8.190 nan 0.000 0.451 228 F N 2.419 122.459 119.950 0.150 0.000 2.631 228 F HA 0.535 5.062 4.527 -0.001 0.000 0.328 228 F C 0.277 176.298 175.800 0.369 0.000 1.067 228 F CA -1.191 56.971 58.000 0.271 0.000 0.969 228 F CB 1.574 40.776 39.000 0.337 0.000 1.332 228 F HN 0.276 nan 8.300 nan 0.000 0.490 229 K N 1.018 121.804 120.400 0.643 0.000 2.401 229 K HA 0.352 4.672 4.320 -0.001 0.000 0.278 229 K C -0.986 175.745 176.600 0.218 0.000 1.018 229 K CA -0.275 56.214 56.287 0.338 0.000 0.981 229 K CB 0.673 33.294 32.500 0.202 0.000 0.933 229 K HN 0.476 nan 8.250 nan 0.000 0.477 230 V N 7.343 127.302 119.914 0.075 0.000 2.479 230 V HA 0.105 4.224 4.120 -0.001 0.000 0.281 230 V C -2.019 174.100 176.094 0.041 0.000 1.031 230 V CA -1.401 60.928 62.300 0.049 0.000 1.038 230 V CB 0.595 32.355 31.823 -0.104 0.000 0.981 230 V HN 0.857 nan 8.190 nan 0.000 0.478 231 P HA 0.126 nan 4.420 nan 0.000 0.272 231 P C 0.063 177.434 177.300 0.119 0.000 1.223 231 P CA -0.084 63.031 63.100 0.025 0.000 0.784 231 P CB 0.426 32.157 31.700 0.050 0.000 0.923 232 T N 1.722 116.297 114.554 0.034 0.000 2.919 232 T HA 0.151 4.500 4.350 -0.001 0.000 0.302 232 T C 1.025 175.750 174.700 0.042 0.000 1.031 232 T CA -0.146 61.984 62.100 0.051 0.000 1.127 232 T CB -0.352 68.510 68.868 -0.010 0.000 0.952 232 T HN 0.200 nan 8.240 nan 0.000 0.540 233 L N 3.520 124.756 121.223 0.021 0.000 2.607 233 L HA 0.263 4.603 4.340 -0.001 0.000 0.228 233 L C 1.286 178.069 176.870 -0.144 0.000 1.123 233 L CA -0.316 54.467 54.840 -0.094 0.000 0.890 233 L CB -0.079 41.864 42.059 -0.194 0.000 1.103 233 L HN 0.429 nan 8.230 nan 0.000 0.468 234 R N 1.828 122.273 120.500 -0.092 0.000 2.489 234 R HA 0.033 4.373 4.340 -0.001 0.000 0.287 234 R C 0.440 176.688 176.300 -0.087 0.000 1.053 234 R CA 0.072 56.112 56.100 -0.101 0.000 1.036 234 R CB 0.058 30.323 30.300 -0.059 0.000 0.966 234 R HN 0.258 nan 8.270 nan 0.000 0.432 235 N N 1.115 119.756 118.700 -0.098 0.000 2.741 235 N HA -0.247 4.493 4.740 -0.001 0.000 0.251 235 N C 0.925 176.412 175.510 -0.039 0.000 1.112 235 N CA 0.806 53.817 53.050 -0.066 0.000 0.750 235 N CB -0.938 37.520 38.487 -0.049 0.000 1.119 235 N HN 0.536 nan 8.380 nan 0.000 0.561 236 I N 1.707 122.239 120.570 -0.064 0.000 2.530 236 I HA -0.177 3.992 4.170 -0.001 0.000 0.257 236 I C 2.233 178.416 176.117 0.109 0.000 1.179 236 I CA 1.752 63.054 61.300 0.004 0.000 1.440 236 I CB -0.129 37.788 38.000 -0.138 0.000 1.087 236 I HN 0.262 nan 8.210 nan 0.000 0.440 237 E N 0.118 120.337 120.200 0.031 0.000 2.204 237 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 237 E C 1.791 178.534 176.600 0.238 0.000 0.990 237 E CA 1.053 57.519 56.400 0.109 0.000 0.821 237 E CB -0.074 29.634 29.700 0.013 0.000 0.750 237 E HN 0.602 nan 8.360 nan 0.000 0.477 238 L N 0.020 121.313 121.223 0.116 0.000 2.640 238 L HA 0.134 4.474 4.340 -0.001 0.000 0.230 238 L C 1.509 178.200 176.870 -0.298 0.000 1.123 238 L CA 0.600 55.456 54.840 0.026 0.000 0.900 238 L CB 0.433 42.484 42.059 -0.012 0.000 1.146 238 L HN 0.091 nan 8.230 nan 0.000 0.484 239 T N -3.637 110.792 114.554 -0.208 0.000 3.248 239 T HA 0.166 4.516 4.350 -0.001 0.000 0.271 239 T C 0.340 174.700 174.700 -0.568 0.000 1.005 239 T CA -0.566 61.325 62.100 -0.348 0.000 0.902 239 T CB -0.709 68.106 68.868 -0.087 0.000 1.102 239 T HN 0.165 nan 8.240 nan 0.000 0.548 240 Y N 0.905 120.941 120.300 -0.439 0.000 2.511 240 Y HA 0.527 5.077 4.550 -0.001 0.000 0.347 240 Y C -2.299 173.304 175.900 -0.494 0.000 1.257 240 Y CA -3.076 54.445 58.100 -0.965 0.000 1.469 240 Y CB -0.465 37.676 38.460 -0.531 0.000 1.353 240 Y HN -0.008 nan 8.280 nan 0.000 0.617 241 P HA 0.166 nan 4.420 nan 0.000 0.277 241 P C -1.416 175.483 177.300 -0.667 0.000 1.271 241 P CA -0.155 62.677 63.100 -0.446 0.000 0.795 241 P CB 0.828 32.443 31.700 -0.142 0.000 1.101 242 Y N -1.328 118.922 120.300 -0.082 0.000 2.534 242 Y HA 0.541 5.090 4.550 -0.001 0.000 0.329 242 Y C 0.612 176.415 175.900 -0.162 0.000 1.154 242 Y CA -0.206 57.768 58.100 -0.211 0.000 1.192 242 Y CB 0.694 38.859 38.460 -0.492 0.000 1.275 242 Y HN 0.333 nan 8.280 nan 0.000 0.491 243 F N -0.227 119.868 119.950 0.242 0.000 2.183 243 F HA -0.301 4.226 4.527 -0.001 0.000 0.318 243 F C 1.546 177.249 175.800 -0.161 0.000 1.271 243 F CA 0.275 58.291 58.000 0.028 0.000 0.912 243 F CB -0.080 38.821 39.000 -0.165 0.000 4.135 243 F HN 0.879 nan 8.300 nan 0.000 0.137 244 H N 1.387 120.158 119.070 -0.499 0.000 2.489 244 H HA -0.102 4.454 4.556 -0.001 0.000 0.295 244 H C 1.222 176.271 175.328 -0.465 0.000 1.082 244 H CA 1.817 57.173 56.048 -1.153 0.000 1.295 244 H CB -0.387 28.115 29.762 -2.100 0.000 1.380 244 H HN 0.695 nan 8.280 nan 0.000 0.548 245 D N -0.499 119.514 120.400 -0.644 0.000 2.369 245 D HA 0.091 4.731 4.640 -0.001 0.000 0.211 245 D C 1.557 177.794 176.300 -0.106 0.000 1.077 245 D CA 0.416 54.218 54.000 -0.331 0.000 0.842 245 D CB -0.469 40.139 40.800 -0.320 0.000 0.947 245 D HN 0.502 nan 8.370 nan 0.000 0.509 246 G N 0.339 109.112 108.800 -0.044 0.000 2.203 246 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.263 246 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.263 246 G C 1.120 176.039 174.900 0.033 0.000 1.012 246 G CA 0.430 45.526 45.100 -0.007 0.000 0.749 246 G HN 0.638 nan 8.290 nan 0.000 0.512 247 G N -0.224 108.644 108.800 0.114 0.000 2.484 247 G HA2 0.393 4.353 3.960 -0.001 0.000 0.218 247 G HA3 0.393 4.353 3.960 -0.001 0.000 0.218 247 G C 0.889 175.901 174.900 0.186 0.000 1.130 247 G CA 1.206 46.402 45.100 0.160 0.000 0.784 247 G HN 1.766 nan 8.290 nan 0.000 0.543 248 A N 0.207 123.139 122.820 0.187 0.000 2.280 248 A HA 0.740 5.060 4.320 -0.001 0.000 0.320 248 A C 1.273 178.918 177.584 0.101 0.000 1.366 248 A CA 0.342 52.459 52.037 0.133 0.000 0.938 248 A CB 1.100 20.101 19.000 0.003 0.000 1.157 248 A HN 0.502 nan 8.150 nan 0.000 0.536 249 A N 2.434 125.305 122.820 0.085 0.000 2.014 249 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 249 A C 1.450 179.104 177.584 0.117 0.000 1.163 249 A CA 1.775 53.845 52.037 0.055 0.000 0.652 249 A CB -0.382 18.636 19.000 0.029 0.000 0.808 249 A HN 1.168 nan 8.150 nan 0.000 0.449 250 T N -4.558 110.091 114.554 0.159 0.000 2.924 250 T HA 0.604 4.953 4.350 -0.001 0.000 0.291 250 T C 0.798 175.569 174.700 0.119 0.000 1.045 250 T CA -0.669 61.528 62.100 0.162 0.000 1.015 250 T CB 1.228 70.129 68.868 0.054 0.000 1.103 250 T HN -0.003 nan 8.240 nan 0.000 0.496 251 L N 0.320 121.544 121.223 0.000 0.000 2.141 251 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 251 L C 2.659 179.426 176.870 -0.172 0.000 1.094 251 L CA 1.290 55.961 54.840 -0.281 0.000 0.763 251 L CB -0.484 41.416 42.059 -0.265 0.000 0.908 251 L HN 0.730 nan 8.230 nan 0.000 0.437 252 E N -0.177 119.977 120.200 -0.076 0.000 2.051 252 E HA -0.292 4.058 4.350 -0.001 0.000 0.192 252 E C 2.073 178.672 176.600 -0.002 0.000 0.991 252 E CA 1.216 57.592 56.400 -0.040 0.000 0.799 252 E CB -0.169 29.522 29.700 -0.014 0.000 0.748 252 E HN 0.409 nan 8.360 nan 0.000 0.449 253 Q N 0.060 119.871 119.800 0.019 0.000 2.084 253 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 253 Q C 2.073 178.129 176.000 0.094 0.000 0.978 253 Q CA 1.539 57.386 55.803 0.074 0.000 0.844 253 Q CB -0.176 28.618 28.738 0.093 0.000 0.898 253 Q HN 0.293 nan 8.270 nan 0.000 0.426 254 A N -0.044 122.750 122.820 -0.043 0.000 1.877 254 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 254 A C 2.217 179.860 177.584 0.097 0.000 1.186 254 A CA 1.612 53.567 52.037 -0.137 0.000 0.620 254 A CB -0.816 17.845 19.000 -0.565 0.000 0.822 254 A HN 0.314 nan 8.150 nan 0.000 0.443 255 V N 0.233 120.150 119.914 0.005 0.000 2.343 255 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 255 V C 2.413 178.614 176.094 0.177 0.000 1.051 255 V CA 2.297 64.627 62.300 0.050 0.000 1.036 255 V CB -0.867 30.914 31.823 -0.070 0.000 0.654 255 V HN 0.658 nan 8.190 nan 0.000 0.451 256 E N -0.282 120.022 120.200 0.173 0.000 2.077 256 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 256 E C 2.279 179.019 176.600 0.234 0.000 0.989 256 E CA 1.755 58.296 56.400 0.235 0.000 0.800 256 E CB -0.319 29.481 29.700 0.167 0.000 0.746 256 E HN 0.545 nan 8.360 nan 0.000 0.452 257 T N 1.148 115.855 114.554 0.254 0.000 2.737 257 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 257 T C 1.857 176.691 174.700 0.222 0.000 1.038 257 T CA 0.898 63.157 62.100 0.264 0.000 1.144 257 T CB -0.039 69.070 68.868 0.403 0.000 0.866 257 T HN 0.076 nan 8.240 nan 0.000 0.434 258 M N 0.910 120.679 119.600 0.282 0.000 2.086 258 M HA -0.037 4.442 4.480 -0.001 0.000 0.261 258 M C 2.783 179.205 176.300 0.204 0.000 1.067 258 M CA 1.636 57.079 55.300 0.238 0.000 1.116 258 M CB -1.506 31.266 32.600 0.288 0.000 1.348 258 M HN 0.406 nan 8.290 nan 0.000 0.407 259 G N -0.455 108.517 108.800 0.288 0.000 2.418 259 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 259 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 259 G C 1.772 176.641 174.900 -0.052 0.000 1.158 259 G CA 0.940 46.160 45.100 0.201 0.000 0.771 259 G HN 0.410 nan 8.290 nan 0.000 0.545 260 R N 0.507 121.013 120.500 0.010 0.000 2.062 260 R HA 0.019 4.359 4.340 -0.001 0.000 0.231 260 R C 2.633 178.911 176.300 -0.037 0.000 1.136 260 R CA 1.701 57.775 56.100 -0.044 0.000 0.948 260 R CB -0.354 29.963 30.300 0.028 0.000 0.845 260 R HN 0.535 nan 8.270 nan 0.000 0.430 261 I N -1.901 118.702 120.570 0.055 0.000 3.603 261 I HA 0.031 4.200 4.170 -0.001 0.000 0.297 261 I C 1.065 177.301 176.117 0.198 0.000 1.269 261 I CA 0.371 61.743 61.300 0.120 0.000 1.361 261 I CB 0.252 38.331 38.000 0.133 0.000 1.063 261 I HN 0.098 nan 8.210 nan 0.000 0.448 262 Q N 1.121 121.008 119.800 0.144 0.000 2.396 262 Q HA 0.322 4.662 4.340 -0.001 0.000 0.220 262 Q C 1.720 177.847 176.000 0.211 0.000 0.900 262 Q CA 0.794 56.724 55.803 0.212 0.000 0.925 262 Q CB 1.106 29.936 28.738 0.153 0.000 1.065 262 Q HN 0.565 nan 8.270 nan 0.000 0.535 263 L N -0.260 120.914 121.223 -0.082 0.000 3.086 263 L HA 0.264 4.603 4.340 -0.001 0.000 0.274 263 L C 0.266 176.668 176.870 -0.780 0.000 1.184 263 L CA -0.176 54.487 54.840 -0.295 0.000 1.002 263 L CB 0.279 42.250 42.059 -0.147 0.000 1.383 263 L HN 0.222 nan 8.230 nan 0.000 0.582 264 N N 1.776 119.923 118.700 -0.921 0.000 2.740 264 N HA -0.231 4.508 4.740 -0.001 0.000 0.248 264 N C 0.099 175.312 175.510 -0.495 0.000 1.062 264 N CA 0.236 52.797 53.050 -0.816 0.000 0.704 264 N CB -0.154 37.572 38.487 -1.269 0.000 0.968 264 N HN 0.239 nan 8.380 nan 0.000 0.547 265 R N 1.337 121.572 120.500 -0.441 0.000 2.451 265 R HA 0.306 4.646 4.340 -0.001 0.000 0.307 265 R C -1.231 174.755 176.300 -0.523 0.000 0.965 265 R CA -0.475 55.323 56.100 -0.504 0.000 0.865 265 R CB 0.995 30.895 30.300 -0.668 0.000 1.174 265 R HN 0.159 nan 8.270 nan 0.000 0.455 266 E N 5.061 125.042 120.200 -0.366 0.000 2.001 266 E HA 0.144 4.494 4.350 -0.001 0.000 0.279 266 E C -0.715 175.765 176.600 -0.200 0.000 1.045 266 E CA -0.324 55.946 56.400 -0.217 0.000 0.833 266 E CB 0.489 30.126 29.700 -0.104 0.000 1.077 266 E HN 0.447 nan 8.360 nan 0.000 0.397 267 F N 2.800 122.743 119.950 -0.012 0.000 2.471 267 F HA 0.019 4.545 4.527 -0.001 0.000 0.353 267 F C 1.274 177.073 175.800 -0.002 0.000 1.113 267 F CA -0.629 57.367 58.000 -0.007 0.000 1.262 267 F CB 0.447 39.448 39.000 0.002 0.000 1.146 267 F HN 0.435 nan 8.300 nan 0.000 0.578 268 N N 1.653 120.476 118.700 0.204 0.000 2.408 268 N HA 0.147 4.886 4.740 -0.001 0.000 0.260 268 N C 0.558 176.128 175.510 0.101 0.000 1.242 268 N CA -0.630 52.486 53.050 0.111 0.000 0.959 268 N CB 0.577 39.107 38.487 0.072 0.000 1.201 268 N HN 0.287 nan 8.380 nan 0.000 0.511 269 K N -0.008 120.429 120.400 0.062 0.000 2.044 269 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 269 K C 0.750 177.364 176.600 0.023 0.000 1.049 269 K CA 1.595 57.907 56.287 0.040 0.000 0.927 269 K CB -0.549 31.967 32.500 0.028 0.000 0.713 269 K HN 0.617 nan 8.250 nan 0.000 0.443 270 D N 0.713 121.127 120.400 0.024 0.000 2.178 270 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 270 D C 1.872 178.172 176.300 -0.001 0.000 0.974 270 D CA 0.826 54.831 54.000 0.010 0.000 0.841 270 D CB -0.024 40.784 40.800 0.013 0.000 0.953 270 D HN 0.367 nan 8.370 nan 0.000 0.478 271 E N 0.080 120.291 120.200 0.019 0.000 2.077 271 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 271 E C 2.230 178.754 176.600 -0.127 0.000 0.989 271 E CA 0.575 56.969 56.400 -0.011 0.000 0.800 271 E CB 0.135 29.908 29.700 0.121 0.000 0.746 271 E HN 0.058 nan 8.360 nan 0.000 0.452 272 V N 0.784 120.642 119.914 -0.093 0.000 2.295 272 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 272 V C 2.419 178.451 176.094 -0.103 0.000 1.049 272 V CA 1.923 64.139 62.300 -0.139 0.000 1.024 272 V CB -0.491 31.310 31.823 -0.037 0.000 0.648 272 V HN 0.269 nan 8.190 nan 0.000 0.447 273 S N -0.625 115.040 115.700 -0.058 0.000 2.370 273 S HA -0.265 4.205 4.470 -0.001 0.000 0.226 273 S C 2.056 176.624 174.600 -0.053 0.000 1.033 273 S CA 1.951 60.122 58.200 -0.048 0.000 1.011 273 S CB -0.206 62.977 63.200 -0.028 0.000 0.852 273 S HN 0.639 nan 8.310 nan 0.000 0.457 274 K N 0.270 120.638 120.400 -0.054 0.000 2.057 274 K HA 0.082 4.401 4.320 -0.001 0.000 0.206 274 K C 2.046 178.627 176.600 -0.032 0.000 1.050 274 K CA 1.455 57.717 56.287 -0.042 0.000 0.935 274 K CB -0.266 32.209 32.500 -0.041 0.000 0.715 274 K HN 0.423 nan 8.250 nan 0.000 0.439 275 I N 0.660 121.185 120.570 -0.074 0.000 2.226 275 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 275 I C 2.165 178.271 176.117 -0.018 0.000 1.100 275 I CA 0.980 62.267 61.300 -0.022 0.000 1.374 275 I CB -0.243 37.671 38.000 -0.143 0.000 1.057 275 I HN -0.073 nan 8.210 nan 0.000 0.413 276 V N 1.121 120.982 119.914 -0.088 0.000 2.407 276 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 276 V C 2.727 178.747 176.094 -0.123 0.000 1.055 276 V CA 1.993 64.219 62.300 -0.124 0.000 1.049 276 V CB -0.987 30.770 31.823 -0.110 0.000 0.662 276 V HN 0.501 nan 8.190 nan 0.000 0.455 277 A N -0.107 122.669 122.820 -0.074 0.000 1.902 277 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 277 A C 2.110 179.645 177.584 -0.083 0.000 1.181 277 A CA 2.095 54.092 52.037 -0.067 0.000 0.623 277 A CB -0.722 18.257 19.000 -0.034 0.000 0.818 277 A HN 0.573 nan 8.150 nan 0.000 0.443 278 F N 0.886 120.720 119.950 -0.194 0.000 2.102 278 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 278 F C 1.811 177.404 175.800 -0.345 0.000 1.105 278 F CA 1.710 59.547 58.000 -0.272 0.000 1.239 278 F CB -0.591 38.233 39.000 -0.293 0.000 0.991 278 F HN 0.137 nan 8.300 nan 0.000 0.474 279 L N 0.401 121.140 121.223 -0.806 0.000 2.079 279 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 279 L C 2.402 178.919 176.870 -0.588 0.000 1.081 279 L CA 1.764 56.072 54.840 -0.887 0.000 0.752 279 L CB -0.786 40.959 42.059 -0.524 0.000 0.896 279 L HN 0.156 nan 8.230 nan 0.000 0.433 280 K N -0.484 119.693 120.400 -0.372 0.000 2.283 280 K HA -0.100 4.219 4.320 -0.001 0.000 0.202 280 K C 1.855 178.320 176.600 -0.226 0.000 1.048 280 K CA 1.582 57.728 56.287 -0.235 0.000 0.948 280 K CB -0.225 32.188 32.500 -0.144 0.000 0.742 280 K HN 0.449 nan 8.250 nan 0.000 0.458 281 T N -1.176 113.204 114.554 -0.290 0.000 3.160 281 T HA 0.077 4.427 4.350 -0.001 0.000 0.257 281 T C 1.357 175.944 174.700 -0.188 0.000 1.147 281 T CA 0.295 62.289 62.100 -0.177 0.000 1.064 281 T CB -0.145 68.676 68.868 -0.079 0.000 0.949 281 T HN 0.082 nan 8.240 nan 0.000 0.526 282 L N 1.144 122.162 121.223 -0.340 0.000 2.611 282 L HA 0.210 4.550 4.340 -0.001 0.000 0.229 282 L C 0.481 177.257 176.870 -0.157 0.000 1.137 282 L CA -0.120 54.551 54.840 -0.282 0.000 0.901 282 L CB -0.283 41.499 42.059 -0.462 0.000 1.098 282 L HN 0.182 nan 8.230 nan 0.000 0.456 283 T N 0.778 115.257 114.554 -0.125 0.000 2.737 283 T HA 0.408 4.757 4.350 -0.001 0.000 0.296 283 T C 0.661 175.331 174.700 -0.049 0.000 0.922 283 T CA -0.221 61.833 62.100 -0.078 0.000 1.079 283 T CB 1.455 70.285 68.868 -0.063 0.000 0.892 283 T HN 0.341 nan 8.240 nan 0.000 0.514 284 G N 1.894 110.669 108.800 -0.042 0.000 2.583 284 G HA2 0.427 4.387 3.960 -0.001 0.000 0.280 284 G HA3 0.427 4.387 3.960 -0.001 0.000 0.280 284 G C -0.687 174.195 174.900 -0.030 0.000 1.376 284 G CA -0.783 44.300 45.100 -0.029 0.000 1.043 284 G HN 0.519 nan 8.290 nan 0.000 0.538 285 D N 0.896 121.280 120.400 -0.027 0.000 2.417 285 D HA 0.193 4.832 4.640 -0.001 0.000 0.250 285 D C 0.519 176.796 176.300 -0.038 0.000 1.166 285 D CA 0.238 54.221 54.000 -0.030 0.000 0.881 285 D CB 1.014 41.799 40.800 -0.026 0.000 1.164 285 D HN 0.045 nan 8.370 nan 0.000 0.467 286 Q N 1.799 121.573 119.800 -0.044 0.000 2.317 286 Q HA 0.311 4.651 4.340 -0.001 0.000 0.229 286 Q C -2.052 173.901 176.000 -0.078 0.000 0.984 286 Q CA -1.655 54.115 55.803 -0.056 0.000 0.911 286 Q CB -0.363 28.341 28.738 -0.056 0.000 1.217 286 Q HN 0.167 nan 8.270 nan 0.000 0.501 287 P HA -0.083 nan 4.420 nan 0.000 0.260 287 P C -0.735 176.389 177.300 -0.293 0.000 1.172 287 P CA 0.526 63.546 63.100 -0.133 0.000 0.760 287 P CB 0.294 31.925 31.700 -0.115 0.000 0.773 288 D N 4.197 124.500 120.400 -0.161 0.000 2.464 288 D HA 0.409 5.049 4.640 -0.001 0.000 0.243 288 D C -1.250 175.047 176.300 -0.004 0.000 1.104 288 D CA -0.396 53.519 54.000 -0.142 0.000 0.883 288 D CB -0.284 40.491 40.800 -0.042 0.000 1.050 288 D HN 0.135 nan 8.370 nan 0.000 0.524 289 F N 0.306 120.264 119.950 0.013 0.000 2.713 289 F HA 0.512 5.039 4.527 -0.001 0.000 0.311 289 F C -0.774 175.004 175.800 -0.037 0.000 1.141 289 F CA -1.279 56.718 58.000 -0.004 0.000 0.939 289 F CB 0.519 39.531 39.000 0.020 0.000 1.325 289 F HN -0.288 nan 8.300 nan 0.000 0.453 290 K N 1.801 122.365 120.400 0.273 0.000 2.355 290 K HA 0.282 4.602 4.320 -0.001 0.000 0.270 290 K C -0.498 176.189 176.600 0.145 0.000 1.003 290 K CA -0.534 55.829 56.287 0.127 0.000 0.957 290 K CB 1.315 33.844 32.500 0.048 0.000 0.939 290 K HN 0.860 nan 8.250 nan 0.000 0.482 291 L N 5.638 126.878 121.223 0.028 0.000 2.584 291 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 291 L C -1.903 174.886 176.870 -0.136 0.000 1.195 291 L CA -0.593 54.208 54.840 -0.065 0.000 0.920 291 L CB -0.145 41.886 42.059 -0.047 0.000 1.173 291 L HN 0.440 nan 8.230 nan 0.000 0.489 292 P HA 0.090 nan 4.420 nan 0.000 0.268 292 P C -0.919 176.290 177.300 -0.152 0.000 1.204 292 P CA -0.149 62.795 63.100 -0.259 0.000 0.768 292 P CB 0.708 32.171 31.700 -0.395 0.000 0.842 293 I N 4.233 124.735 120.570 -0.114 0.000 2.312 293 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 293 I C 0.697 176.758 176.117 -0.093 0.000 1.008 293 I CA -0.723 60.530 61.300 -0.078 0.000 1.226 293 I CB 0.618 38.579 38.000 -0.065 0.000 1.371 293 I HN 0.243 nan 8.210 nan 0.000 0.468 294 L N 7.932 129.115 121.223 -0.068 0.000 2.343 294 L HA 0.505 4.844 4.340 -0.001 0.000 0.275 294 L C -1.845 174.957 176.870 -0.113 0.000 1.056 294 L CA -1.729 53.053 54.840 -0.096 0.000 0.804 294 L CB 0.819 42.880 42.059 0.003 0.000 1.203 294 L HN 0.389 nan 8.230 nan 0.000 0.440 295 P HA 0.209 nan 4.420 nan 0.000 0.271 295 P C -2.647 174.625 177.300 -0.047 0.000 1.218 295 P CA -1.173 61.839 63.100 -0.148 0.000 0.780 295 P CB 0.039 31.592 31.700 -0.246 0.000 0.901 296 P HA 0.109 nan 4.420 nan 0.000 0.278 296 P C -0.156 177.166 177.300 0.037 0.000 1.238 296 P CA -0.149 62.961 63.100 0.017 0.000 0.794 296 P CB 0.661 32.368 31.700 0.012 0.000 0.955 297 S N 1.542 117.273 115.700 0.052 0.000 2.584 297 S HA 0.184 4.653 4.470 -0.001 0.000 0.270 297 S C 0.650 175.276 174.600 0.043 0.000 1.346 297 S CA -0.392 57.844 58.200 0.059 0.000 1.018 297 S CB -0.025 63.211 63.200 0.060 0.000 0.899 297 S HN 0.645 nan 8.310 nan 0.000 0.542 298 N N 0.454 119.178 118.700 0.041 0.000 3.038 298 N HA 0.288 5.028 4.740 -0.001 0.000 0.307 298 N C -0.381 175.146 175.510 0.028 0.000 1.441 298 N CA -0.876 52.193 53.050 0.031 0.000 0.772 298 N CB 0.346 38.850 38.487 0.028 0.000 1.651 298 N HN 0.256 nan 8.380 nan 0.000 0.593 299 N N 0.297 119.011 118.700 0.023 0.000 2.348 299 N HA -0.108 4.631 4.740 -0.001 0.000 0.185 299 N C 0.134 175.656 175.510 0.019 0.000 1.019 299 N CA 1.166 54.228 53.050 0.021 0.000 0.880 299 N CB -0.306 38.192 38.487 0.017 0.000 0.965 299 N HN 0.485 nan 8.380 nan 0.000 0.437 300 D N -0.588 119.824 120.400 0.020 0.000 2.348 300 D HA 0.022 4.661 4.640 -0.001 0.000 0.211 300 D C 0.011 176.322 176.300 0.018 0.000 0.998 300 D CA 0.406 54.416 54.000 0.017 0.000 0.873 300 D CB -0.108 40.701 40.800 0.015 0.000 0.925 300 D HN 0.063 nan 8.370 nan 0.000 0.524 301 T N 2.910 117.480 114.554 0.026 0.000 2.834 301 T HA 0.237 4.587 4.350 -0.001 0.000 0.298 301 T C -2.346 172.369 174.700 0.025 0.000 0.966 301 T CA -1.153 60.965 62.100 0.030 0.000 1.141 301 T CB 1.245 70.139 68.868 0.044 0.000 0.905 301 T HN -0.105 nan 8.240 nan 0.000 0.535 302 P HA 0.113 nan 4.420 nan 0.000 0.264 302 P C 0.074 177.388 177.300 0.024 0.000 1.193 302 P CA -0.085 63.025 63.100 0.016 0.000 0.763 302 P CB 0.458 32.163 31.700 0.009 0.000 0.810 303 R N 1.922 122.437 120.500 0.025 0.000 2.490 303 R HA 0.299 4.639 4.340 -0.001 0.000 0.280 303 R C 0.341 176.660 176.300 0.031 0.000 1.077 303 R CA -0.426 55.693 56.100 0.031 0.000 1.065 303 R CB 0.361 30.680 30.300 0.032 0.000 1.003 303 R HN 0.456 nan 8.270 nan 0.000 0.470 304 S N 2.090 117.812 115.700 0.036 0.000 2.568 304 S HA -0.022 4.448 4.470 -0.001 0.000 0.282 304 S C 0.187 174.803 174.600 0.027 0.000 1.338 304 S CA -0.105 58.115 58.200 0.033 0.000 1.045 304 S CB 0.533 63.757 63.200 0.041 0.000 0.873 304 S HN 0.475 nan 8.310 nan 0.000 0.516 305 Q N 1.738 121.553 119.800 0.026 0.000 2.943 305 Q HA 0.193 4.532 4.340 -0.001 0.000 0.327 305 Q C -1.868 174.150 176.000 0.029 0.000 0.937 305 Q CA -1.606 54.218 55.803 0.035 0.000 0.914 305 Q CB 0.915 29.680 28.738 0.044 0.000 1.339 305 Q HN 0.475 nan 8.270 nan 0.000 0.417 306 P HA -0.173 nan 4.420 nan 0.000 0.218 306 P C 0.216 177.198 177.300 -0.531 0.000 1.149 306 P CA 1.508 64.367 63.100 -0.401 0.000 0.817 306 P CB 0.238 31.476 31.700 -0.771 0.000 0.785 307 Y N -1.391 118.932 120.300 0.039 0.000 2.452 307 Y HA 0.284 4.834 4.550 -0.001 0.000 0.262 307 Y C 1.665 177.589 175.900 0.040 0.000 1.089 307 Y CA -0.661 57.447 58.100 0.014 0.000 1.262 307 Y CB -0.069 38.384 38.460 -0.011 0.000 1.236 307 Y HN -0.079 nan 8.280 nan 0.000 0.512 308 E N 0.000 120.306 120.200 0.176 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 308 E CA 0.000 56.475 56.400 0.125 0.000 0.976 308 E CB 0.000 29.755 29.700 0.092 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440