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 1fbx_1_L DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N 1.518 117.227 115.700 0.015 0.000 5.689 2 S HA 0.356 4.826 4.470 0.000 0.000 0.127 2 S C -0.960 173.652 174.600 0.020 0.000 1.086 2 S CA 0.046 58.256 58.200 0.017 0.000 1.406 2 S CB -0.102 63.106 63.200 0.012 0.000 2.070 2 S HN 0.261 nan 8.310 nan 0.000 0.631 3 L N 2.305 123.533 121.223 0.009 0.000 2.333 3 L HA 0.681 5.021 4.340 0.000 0.000 0.263 3 L C 0.070 176.938 176.870 -0.004 0.000 1.014 3 L CA -0.720 54.123 54.840 0.004 0.000 0.820 3 L CB 2.084 44.131 42.059 -0.021 0.000 1.352 3 L HN 0.557 nan 8.230 nan 0.000 0.421 4 S N 0.241 115.939 115.700 -0.004 0.000 2.681 4 S HA 0.345 4.815 4.470 0.000 0.000 0.270 4 S C 0.727 175.309 174.600 -0.031 0.000 1.209 4 S CA -0.535 57.663 58.200 -0.003 0.000 0.988 4 S CB 1.532 64.748 63.200 0.026 0.000 1.006 4 S HN 0.647 nan 8.310 nan 0.000 0.558 5 K N 0.680 121.069 120.400 -0.019 0.000 1.965 5 K HA -0.108 4.212 4.320 0.000 0.000 0.214 5 K C 2.104 178.670 176.600 -0.057 0.000 1.046 5 K CA 1.962 58.231 56.287 -0.030 0.000 0.944 5 K CB -0.515 31.978 32.500 -0.011 0.000 0.726 5 K HN 0.641 nan 8.250 nan 0.000 0.441 6 E N 0.851 121.029 120.200 -0.035 0.000 2.160 6 E HA -0.195 4.155 4.350 0.000 0.000 0.195 6 E C 1.838 178.283 176.600 -0.259 0.000 0.991 6 E CA 1.370 57.735 56.400 -0.059 0.000 0.810 6 E CB -0.350 29.393 29.700 0.072 0.000 0.742 6 E HN 0.382 nan 8.360 nan 0.000 0.466 7 A N 1.134 123.764 122.820 -0.317 0.000 1.858 7 A HA -0.121 4.199 4.320 0.000 0.000 0.216 7 A C 2.409 179.743 177.584 -0.416 0.000 1.190 7 A CA 2.110 53.803 52.037 -0.573 0.000 0.617 7 A CB -1.035 17.809 19.000 -0.260 0.000 0.827 7 A HN 0.309 nan 8.150 nan 0.000 0.443 8 A N -0.716 121.958 122.820 -0.243 0.000 1.972 8 A HA -0.002 4.318 4.320 0.000 0.000 0.219 8 A C 2.206 179.691 177.584 -0.165 0.000 1.169 8 A CA 1.389 53.314 52.037 -0.186 0.000 0.635 8 A CB -0.552 18.384 19.000 -0.107 0.000 0.810 8 A HN 0.496 nan 8.150 nan 0.000 0.446 9 L N -0.572 120.563 121.223 -0.146 0.000 1.955 9 L HA -0.196 4.144 4.340 0.000 0.000 0.213 9 L C 2.603 179.408 176.870 -0.109 0.000 1.072 9 L CA 1.694 56.471 54.840 -0.105 0.000 0.755 9 L CB -0.460 41.556 42.059 -0.071 0.000 0.888 9 L HN 0.276 nan 8.230 nan 0.000 0.432 10 V N -0.515 119.322 119.914 -0.129 0.000 2.231 10 V HA -0.397 3.723 4.120 0.000 0.000 0.248 10 V C 2.475 178.558 176.094 -0.018 0.000 1.054 10 V CA 2.362 64.638 62.300 -0.041 0.000 1.015 10 V CB -0.883 30.920 31.823 -0.034 0.000 0.638 10 V HN 0.604 nan 8.190 nan 0.000 0.444 11 H N 0.429 119.306 119.070 -0.322 0.000 2.353 11 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 11 H C 2.238 177.446 175.328 -0.200 0.000 1.103 11 H CA 2.442 58.234 56.048 -0.426 0.000 1.293 11 H CB -0.122 29.046 29.762 -0.989 0.000 1.372 11 H HN 0.581 nan 8.280 nan 0.000 0.501 12 E N -0.303 119.708 120.200 -0.316 0.000 2.047 12 E HA -0.099 4.251 4.350 0.000 0.000 0.191 12 E C 2.476 178.964 176.600 -0.186 0.000 0.987 12 E CA 0.729 56.947 56.400 -0.303 0.000 0.799 12 E CB -0.215 29.372 29.700 -0.188 0.000 0.752 12 E HN 0.590 nan 8.360 nan 0.000 0.449 13 A N 1.406 124.160 122.820 -0.110 0.000 1.927 13 A HA -0.229 4.091 4.320 0.000 0.000 0.220 13 A C 2.191 179.743 177.584 -0.052 0.000 1.185 13 A CA 1.358 53.359 52.037 -0.060 0.000 0.639 13 A CB -0.758 18.229 19.000 -0.023 0.000 0.820 13 A HN 0.143 nan 8.150 nan 0.000 0.451 14 L N -0.798 120.402 121.223 -0.038 0.000 2.005 14 L HA -0.149 4.191 4.340 0.000 0.000 0.207 14 L C 2.566 179.406 176.870 -0.050 0.000 1.072 14 L CA 1.275 56.109 54.840 -0.009 0.000 0.744 14 L CB -0.752 41.364 42.059 0.096 0.000 0.895 14 L HN 0.258 nan 8.230 nan 0.000 0.433 15 V N 0.390 120.224 119.914 -0.133 0.000 2.324 15 V HA -0.338 3.782 4.120 0.000 0.000 0.250 15 V C 2.803 178.839 176.094 -0.096 0.000 1.060 15 V CA 1.835 64.050 62.300 -0.142 0.000 1.042 15 V CB -1.090 30.570 31.823 -0.272 0.000 0.650 15 V HN 0.499 nan 8.190 nan 0.000 0.450 16 A N 0.191 122.951 122.820 -0.099 0.000 1.865 16 A HA -0.260 4.060 4.320 0.000 0.000 0.217 16 A C 2.276 179.832 177.584 -0.045 0.000 1.191 16 A CA 2.192 54.188 52.037 -0.068 0.000 0.623 16 A CB -0.503 18.459 19.000 -0.064 0.000 0.826 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 R N -1.269 119.208 120.500 -0.039 0.000 2.307 17 R HA 0.211 4.551 4.340 0.000 0.000 0.199 17 R C 1.242 177.529 176.300 -0.021 0.000 1.000 17 R CA 0.778 56.863 56.100 -0.026 0.000 1.023 17 R CB -0.489 29.797 30.300 -0.022 0.000 0.908 17 R HN 0.903 nan 8.270 nan 0.000 0.473 18 G N 0.061 108.847 108.800 -0.024 0.000 2.182 18 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 18 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 18 G C 0.393 175.290 174.900 -0.006 0.000 1.042 18 G CA 0.249 45.340 45.100 -0.015 0.000 0.775 18 G HN 0.361 nan 8.290 nan 0.000 0.501 19 L N -0.846 120.375 121.223 -0.004 0.000 2.664 19 L HA 0.262 4.602 4.340 0.000 0.000 0.233 19 L C 1.522 178.410 176.870 0.029 0.000 1.113 19 L CA -0.374 54.467 54.840 0.002 0.000 0.896 19 L CB -0.002 42.046 42.059 -0.018 0.000 1.163 19 L HN 0.188 nan 8.230 nan 0.000 0.497 20 E N 0.904 121.141 120.200 0.061 0.000 2.447 20 E HA 0.015 4.365 4.350 0.000 0.000 0.259 20 E C -0.107 176.557 176.600 0.107 0.000 1.196 20 E CA 0.412 56.895 56.400 0.139 0.000 0.995 20 E CB 0.652 30.465 29.700 0.189 0.000 0.974 20 E HN -0.062 nan 8.360 nan 0.000 0.465 21 T N 2.860 117.495 114.554 0.136 0.000 2.897 21 T HA 0.210 4.560 4.350 0.000 0.000 0.294 21 T C -2.212 172.521 174.700 0.054 0.000 1.004 21 T CA -1.127 61.015 62.100 0.070 0.000 1.106 21 T CB 0.631 69.528 68.868 0.047 0.000 0.949 21 T HN 0.148 nan 8.240 nan 0.000 0.520 22 P HA 0.190 nan 4.420 nan 0.000 0.257 22 P C -1.153 176.147 177.300 -0.000 0.000 1.269 22 P CA -0.005 63.097 63.100 0.005 0.000 1.122 22 P CB -0.087 31.602 31.700 -0.018 0.000 1.285 23 L N 3.594 124.831 121.223 0.025 0.000 2.342 23 L HA 0.509 4.849 4.340 0.000 0.000 0.271 23 L C 0.703 177.582 176.870 0.015 0.000 1.008 23 L CA -0.503 54.348 54.840 0.017 0.000 0.818 23 L CB 1.716 43.801 42.059 0.043 0.000 1.296 23 L HN 0.121 nan 8.230 nan 0.000 0.427 24 R N 1.601 122.100 120.500 -0.001 0.000 2.460 24 R HA 0.553 4.893 4.340 0.000 0.000 0.303 24 R C -2.263 174.032 176.300 -0.008 0.000 0.968 24 R CA -1.711 54.385 56.100 -0.007 0.000 0.889 24 R CB 0.917 31.206 30.300 -0.020 0.000 1.123 24 R HN 0.376 nan 8.270 nan 0.000 0.455 25 P HA 0.011 nan 4.420 nan 0.000 0.261 25 P C -1.990 175.287 177.300 -0.039 0.000 1.183 25 P CA -0.801 62.294 63.100 -0.009 0.000 0.761 25 P CB 0.369 32.067 31.700 -0.003 0.000 0.785 26 P HA -0.264 nan 4.420 nan 0.000 0.219 26 P C 0.746 177.939 177.300 -0.179 0.000 1.151 26 P CA 1.352 64.397 63.100 -0.093 0.000 0.850 26 P CB 0.069 31.736 31.700 -0.055 0.000 0.784 27 V N -4.442 115.405 119.914 -0.112 0.000 0.616 27 V HA -0.285 3.835 4.120 0.000 0.000 0.092 27 V C 0.420 176.487 176.094 -0.045 0.000 1.625 27 V CA 1.996 64.235 62.300 -0.101 0.000 3.325 27 V CB -1.936 29.781 31.823 -0.177 0.000 0.601 27 V HN 0.454 nan 8.190 nan 0.000 0.614 28 H N 1.143 120.225 119.070 0.021 0.000 2.524 28 H HA 0.744 5.300 4.556 0.000 0.000 0.353 28 H C -0.423 174.918 175.328 0.023 0.000 1.136 28 H CA -0.808 55.252 56.048 0.020 0.000 1.193 28 H CB 0.700 30.474 29.762 0.020 0.000 1.558 28 H HN 0.540 nan 8.280 nan 0.000 0.515 29 E N 2.665 122.991 120.200 0.211 0.000 2.026 29 E HA -0.045 4.305 4.350 0.000 0.000 0.249 29 E C -0.509 176.212 176.600 0.202 0.000 1.273 29 E CA 0.135 56.624 56.400 0.149 0.000 0.991 29 E CB -0.029 29.727 29.700 0.093 0.000 1.076 29 E HN 0.509 nan 8.360 nan 0.000 0.438 30 M N 3.056 122.783 119.600 0.211 0.000 2.157 30 M HA 0.116 4.596 4.480 0.000 0.000 0.354 30 M C -0.341 176.025 176.300 0.110 0.000 1.170 30 M CA -0.723 54.696 55.300 0.198 0.000 1.060 30 M CB 0.872 33.620 32.600 0.246 0.000 1.615 30 M HN 0.147 nan 8.290 nan 0.000 0.460 31 D N 3.033 123.487 120.400 0.091 0.000 2.399 31 D HA 0.036 4.676 4.640 0.000 0.000 0.241 31 D C 0.566 176.909 176.300 0.070 0.000 1.133 31 D CA 0.313 54.355 54.000 0.069 0.000 0.890 31 D CB 0.882 41.715 40.800 0.056 0.000 1.201 31 D HN 0.644 nan 8.370 nan 0.000 0.432 32 N N 2.027 120.764 118.700 0.063 0.000 2.106 32 N HA -0.132 4.608 4.740 0.000 0.000 0.188 32 N C 1.195 176.746 175.510 0.069 0.000 1.029 32 N CA 0.955 54.044 53.050 0.064 0.000 0.848 32 N CB -0.147 38.374 38.487 0.056 0.000 1.007 32 N HN 0.586 nan 8.380 nan 0.000 0.423 33 E N -0.375 119.863 120.200 0.064 0.000 2.147 33 E HA -0.172 4.178 4.350 0.000 0.000 0.199 33 E C 1.555 178.201 176.600 0.076 0.000 1.005 33 E CA 1.562 58.005 56.400 0.071 0.000 0.810 33 E CB -0.142 29.591 29.700 0.056 0.000 0.736 33 E HN 0.375 nan 8.360 nan 0.000 0.460 34 T N 0.496 115.092 114.554 0.070 0.000 2.698 34 T HA -0.080 4.270 4.350 0.000 0.000 0.260 34 T C 1.762 176.513 174.700 0.085 0.000 1.044 34 T CA 0.843 62.985 62.100 0.071 0.000 1.149 34 T CB -0.165 68.744 68.868 0.069 0.000 0.864 34 T HN 0.119 nan 8.240 nan 0.000 0.419 35 R N 1.280 121.835 120.500 0.092 0.000 2.119 35 R HA -0.124 4.216 4.340 0.000 0.000 0.246 35 R C 2.535 178.898 176.300 0.106 0.000 1.146 35 R CA 1.363 57.525 56.100 0.103 0.000 0.962 35 R CB -0.259 30.099 30.300 0.097 0.000 0.863 35 R HN 0.423 nan 8.270 nan 0.000 0.442 36 K N 0.451 120.906 120.400 0.092 0.000 1.985 36 K HA -0.130 4.190 4.320 0.000 0.000 0.210 36 K C 2.359 179.020 176.600 0.101 0.000 1.047 36 K CA 1.925 58.259 56.287 0.078 0.000 0.932 36 K CB -0.343 32.198 32.500 0.068 0.000 0.716 36 K HN 0.235 nan 8.250 nan 0.000 0.439 37 S N 1.778 117.548 115.700 0.116 0.000 2.402 37 S HA -0.153 4.317 4.470 0.000 0.000 0.233 37 S C 2.122 176.769 174.600 0.078 0.000 1.030 37 S CA 1.033 59.295 58.200 0.104 0.000 1.003 37 S CB -0.641 62.603 63.200 0.072 0.000 0.813 37 S HN 0.178 nan 8.310 nan 0.000 0.477 38 L N 0.772 122.049 121.223 0.090 0.000 1.988 38 L HA 0.011 4.351 4.340 0.000 0.000 0.207 38 L C 2.709 179.674 176.870 0.159 0.000 1.071 38 L CA 1.566 56.466 54.840 0.101 0.000 0.744 38 L CB -0.692 41.452 42.059 0.141 0.000 0.893 38 L HN 0.310 nan 8.230 nan 0.000 0.433 39 I N 0.169 120.849 120.570 0.184 0.000 2.315 39 I HA -0.313 3.857 4.170 0.000 0.000 0.251 39 I C 2.779 178.969 176.117 0.123 0.000 1.125 39 I CA 1.158 62.574 61.300 0.194 0.000 1.392 39 I CB -0.418 37.669 38.000 0.145 0.000 1.065 39 I HN 0.242 nan 8.210 nan 0.000 0.424 40 A N 0.890 123.756 122.820 0.076 0.000 1.902 40 A HA -0.111 4.209 4.320 0.000 0.000 0.217 40 A C 2.463 180.072 177.584 0.042 0.000 1.181 40 A CA 1.834 53.902 52.037 0.052 0.000 0.623 40 A CB -1.387 17.676 19.000 0.106 0.000 0.818 40 A HN 0.446 nan 8.150 nan 0.000 0.443 41 G N -1.192 107.618 108.800 0.017 0.000 2.459 41 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 41 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 41 G C 1.486 176.354 174.900 -0.054 0.000 1.183 41 G CA 1.099 46.168 45.100 -0.053 0.000 0.776 41 G HN 0.657 nan 8.290 nan 0.000 0.552 42 H N -0.424 118.662 119.070 0.027 0.000 2.457 42 H HA -0.012 4.544 4.556 -0.000 0.000 0.297 42 H C 2.604 177.944 175.328 0.020 0.000 1.092 42 H CA 1.262 57.326 56.048 0.027 0.000 1.309 42 H CB 0.020 29.806 29.762 0.040 0.000 1.382 42 H HN 0.220 nan 8.280 nan 0.000 0.535 43 M N -0.215 119.457 119.600 0.119 0.000 2.193 43 M HA -0.069 4.411 4.480 0.000 0.000 0.265 43 M C 2.271 178.595 176.300 0.038 0.000 1.071 43 M CA 0.916 56.251 55.300 0.059 0.000 1.140 43 M CB -0.934 31.668 32.600 0.003 0.000 1.369 43 M HN 0.115 nan 8.290 nan 0.000 0.423 44 T N 0.465 115.035 114.554 0.027 0.000 2.699 44 T HA -0.159 4.191 4.350 0.000 0.000 0.268 44 T C 1.735 176.445 174.700 0.017 0.000 1.036 44 T CA 1.243 63.352 62.100 0.014 0.000 1.147 44 T CB -0.195 68.675 68.868 0.003 0.000 0.862 44 T HN 0.339 nan 8.240 nan 0.000 0.446 45 E N 0.727 120.941 120.200 0.023 0.000 2.077 45 E HA -0.047 4.303 4.350 0.000 0.000 0.193 45 E C 2.299 178.922 176.600 0.039 0.000 0.989 45 E CA 0.858 57.276 56.400 0.029 0.000 0.800 45 E CB -0.283 29.442 29.700 0.042 0.000 0.746 45 E HN 0.539 nan 8.360 nan 0.000 0.452 46 I N 0.571 121.171 120.570 0.050 0.000 2.252 46 I HA -0.233 3.937 4.170 0.000 0.000 0.245 46 I C 2.530 178.666 176.117 0.032 0.000 1.102 46 I CA 0.864 62.190 61.300 0.044 0.000 1.385 46 I CB -0.258 37.774 38.000 0.052 0.000 1.064 46 I HN 0.076 nan 8.210 nan 0.000 0.414 47 M N -0.164 119.452 119.600 0.027 0.000 2.374 47 M HA -0.200 4.280 4.480 0.000 0.000 0.264 47 M C 2.120 178.430 176.300 0.016 0.000 1.067 47 M CA 1.583 56.895 55.300 0.020 0.000 1.103 47 M CB -0.336 32.273 32.600 0.014 0.000 1.402 47 M HN 0.301 nan 8.290 nan 0.000 0.444 48 Q N 0.177 119.987 119.800 0.017 0.000 2.212 48 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 48 Q C 1.953 177.962 176.000 0.015 0.000 0.950 48 Q CA 0.849 56.660 55.803 0.013 0.000 0.863 48 Q CB 0.048 28.793 28.738 0.011 0.000 0.944 48 Q HN 0.534 nan 8.270 nan 0.000 0.465 49 L N 0.416 121.650 121.223 0.019 0.000 2.465 49 L HA -0.072 4.268 4.340 0.000 0.000 0.224 49 L C 1.632 178.512 176.870 0.017 0.000 1.145 49 L CA 0.602 55.454 54.840 0.019 0.000 0.834 49 L CB 0.032 42.105 42.059 0.023 0.000 0.944 49 L HN 0.215 nan 8.230 nan 0.000 0.451 50 L N -0.575 120.659 121.223 0.018 0.000 2.667 50 L HA 0.167 4.507 4.340 0.000 0.000 0.232 50 L C 0.374 177.253 176.870 0.014 0.000 1.138 50 L CA -0.091 54.759 54.840 0.017 0.000 0.921 50 L CB -0.007 42.063 42.059 0.019 0.000 1.180 50 L HN 0.319 nan 8.230 nan 0.000 0.487 51 N N 0.571 119.278 118.700 0.012 0.000 2.776 51 N HA -0.163 4.577 4.740 0.000 0.000 0.250 51 N C -0.265 175.251 175.510 0.009 0.000 1.112 51 N CA 0.704 53.760 53.050 0.010 0.000 0.733 51 N CB -1.294 37.199 38.487 0.009 0.000 1.097 51 N HN 0.289 nan 8.380 nan 0.000 0.558 52 L N 1.011 122.239 121.223 0.009 0.000 2.276 52 L HA 0.204 4.544 4.340 0.000 0.000 0.286 52 L C 0.841 177.715 176.870 0.006 0.000 1.061 52 L CA -0.539 54.306 54.840 0.008 0.000 0.807 52 L CB 0.883 42.947 42.059 0.009 0.000 1.177 52 L HN -0.063 nan 8.230 nan 0.000 0.429 53 D N 3.911 124.314 120.400 0.005 0.000 2.441 53 D HA 0.061 4.701 4.640 0.000 0.000 0.243 53 D C 1.054 177.356 176.300 0.002 0.000 1.257 53 D CA 0.041 54.042 54.000 0.003 0.000 1.027 53 D CB 0.457 41.259 40.800 0.002 0.000 1.084 53 D HN 0.406 nan 8.370 nan 0.000 0.514 54 L N 2.403 123.628 121.223 0.002 0.000 2.642 54 L HA -0.091 4.249 4.340 0.000 0.000 0.236 54 L C 2.174 179.044 176.870 -0.000 0.000 1.169 54 L CA 0.645 55.486 54.840 0.002 0.000 0.851 54 L CB -0.356 41.704 42.059 0.002 0.000 0.968 54 L HN 0.409 nan 8.230 nan 0.000 0.453 55 A N -0.886 121.934 122.820 -0.001 0.000 2.167 55 A HA -0.107 4.213 4.320 0.000 0.000 0.214 55 A C 0.770 178.353 177.584 -0.002 0.000 1.151 55 A CA 0.137 52.173 52.037 -0.002 0.000 0.735 55 A CB -0.433 18.566 19.000 -0.002 0.000 0.802 55 A HN 0.339 nan 8.150 nan 0.000 0.467 56 D N 0.533 120.933 120.400 -0.001 0.000 2.455 56 D HA 0.064 4.704 4.640 0.000 0.000 0.241 56 D C 1.131 177.430 176.300 -0.002 0.000 1.138 56 D CA 0.472 54.471 54.000 -0.001 0.000 0.877 56 D CB 0.667 41.467 40.800 -0.000 0.000 1.187 56 D HN 0.377 nan 8.370 nan 0.000 0.451 57 D N 1.434 121.833 120.400 -0.002 0.000 2.309 57 D HA -0.170 4.470 4.640 0.000 0.000 0.212 57 D C 1.216 177.514 176.300 -0.002 0.000 0.968 57 D CA 0.694 54.692 54.000 -0.003 0.000 0.882 57 D CB 0.120 40.917 40.800 -0.003 0.000 0.918 57 D HN 0.218 nan 8.370 nan 0.000 0.503 58 S N -0.653 115.046 115.700 -0.002 0.000 2.502 58 S HA 0.140 4.610 4.470 0.000 0.000 0.228 58 S C 1.979 176.579 174.600 -0.001 0.000 1.061 58 S CA -0.338 57.861 58.200 -0.002 0.000 0.935 58 S CB -0.069 63.130 63.200 -0.002 0.000 0.809 58 S HN 0.220 nan 8.310 nan 0.000 0.510 59 L N 1.514 122.737 121.223 -0.000 0.000 2.492 59 L HA 0.181 4.521 4.340 0.000 0.000 0.223 59 L C 2.404 179.275 176.870 0.002 0.000 1.132 59 L CA 0.391 55.232 54.840 0.001 0.000 0.850 59 L CB -0.440 41.620 42.059 0.002 0.000 0.966 59 L HN 0.451 nan 8.230 nan 0.000 0.454 60 M N 0.308 119.909 119.600 0.002 0.000 2.082 60 M HA -0.248 4.232 4.480 0.000 0.000 0.258 60 M C 1.884 178.189 176.300 0.008 0.000 1.069 60 M CA 1.913 57.215 55.300 0.002 0.000 1.102 60 M CB 0.055 32.654 32.600 -0.002 0.000 1.336 60 M HN 0.145 nan 8.290 nan 0.000 0.404 61 E N -0.762 119.445 120.200 0.013 0.000 2.385 61 E HA -0.039 4.311 4.350 0.000 0.000 0.194 61 E C 1.895 178.518 176.600 0.038 0.000 1.013 61 E CA 1.029 57.448 56.400 0.032 0.000 0.866 61 E CB -0.444 29.275 29.700 0.033 0.000 0.832 61 E HN 0.550 nan 8.360 nan 0.000 0.500 62 T N 1.977 116.538 114.554 0.013 0.000 2.649 62 T HA -0.157 4.193 4.350 0.000 0.000 0.268 62 T C -0.888 173.802 174.700 -0.017 0.000 1.036 62 T CA 1.777 63.873 62.100 -0.006 0.000 1.157 62 T CB -1.059 67.803 68.868 -0.010 0.000 0.861 62 T HN 0.151 nan 8.240 nan 0.000 0.445 63 P HA -0.094 nan 4.420 nan 0.000 0.218 63 P C 1.077 178.377 177.300 0.001 0.000 1.148 63 P CA 1.169 64.266 63.100 -0.006 0.000 0.822 63 P CB -0.001 31.709 31.700 0.018 0.000 0.784 64 H N -0.337 118.705 119.070 -0.047 0.000 2.343 64 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 64 H C 2.009 177.301 175.328 -0.059 0.000 1.068 64 H CA 1.450 57.472 56.048 -0.044 0.000 1.359 64 H CB -0.174 29.570 29.762 -0.029 0.000 1.402 64 H HN -0.142 nan 8.280 nan 0.000 0.515 65 R N -0.129 120.306 120.500 -0.108 0.000 2.105 65 R HA -0.106 4.234 4.340 0.000 0.000 0.239 65 R C 2.371 178.545 176.300 -0.210 0.000 1.135 65 R CA 1.667 57.676 56.100 -0.153 0.000 0.967 65 R CB -0.248 30.015 30.300 -0.062 0.000 0.861 65 R HN 0.398 nan 8.270 nan 0.000 0.442 66 I N 0.362 120.797 120.570 -0.224 0.000 2.163 66 I HA -0.251 3.919 4.170 0.000 0.000 0.240 66 I C 2.620 178.447 176.117 -0.483 0.000 1.081 66 I CA 1.292 62.378 61.300 -0.358 0.000 1.353 66 I CB -0.532 37.242 38.000 -0.375 0.000 1.054 66 I HN 0.195 nan 8.210 nan 0.000 0.407 67 A N 0.572 123.169 122.820 -0.372 0.000 1.940 67 A HA -0.255 4.065 4.320 0.000 0.000 0.219 67 A C 2.417 179.881 177.584 -0.199 0.000 1.176 67 A CA 1.738 53.621 52.037 -0.257 0.000 0.631 67 A CB -0.533 18.376 19.000 -0.152 0.000 0.814 67 A HN 0.322 nan 8.150 nan 0.000 0.446 68 K N -0.776 119.428 120.400 -0.327 0.000 2.097 68 K HA -0.109 4.211 4.320 0.000 0.000 0.205 68 K C 2.110 178.634 176.600 -0.125 0.000 1.050 68 K CA 1.548 57.683 56.287 -0.253 0.000 0.938 68 K CB -0.238 32.055 32.500 -0.346 0.000 0.718 68 K HN 0.604 nan 8.250 nan 0.000 0.442 69 M N -0.219 119.302 119.600 -0.130 0.000 2.132 69 M HA -0.178 4.302 4.480 0.000 0.000 0.263 69 M C 1.461 177.750 176.300 -0.018 0.000 1.065 69 M CA 1.487 56.739 55.300 -0.081 0.000 1.122 69 M CB -0.143 32.405 32.600 -0.087 0.000 1.365 69 M HN 0.055 nan 8.290 nan 0.000 0.411 70 Y N 0.277 120.459 120.300 -0.196 0.000 2.181 70 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 70 Y C 2.489 178.390 175.900 0.002 0.000 1.146 70 Y CA 1.293 59.287 58.100 -0.178 0.000 1.164 70 Y CB -1.093 37.426 38.460 0.098 0.000 0.982 70 Y HN 0.096 nan 8.280 nan 0.000 0.515 71 V N -0.498 119.520 119.914 0.174 0.000 2.500 71 V HA -0.123 3.997 4.120 0.000 0.000 0.243 71 V C 1.484 177.609 176.094 0.051 0.000 1.039 71 V CA 1.783 64.154 62.300 0.120 0.000 1.053 71 V CB -0.280 31.599 31.823 0.095 0.000 0.695 71 V HN 0.213 nan 8.190 nan 0.000 0.463 72 D N -0.797 119.609 120.400 0.010 0.000 2.327 72 D HA 0.051 4.691 4.640 0.000 0.000 0.205 72 D C 1.663 177.943 176.300 -0.034 0.000 0.989 72 D CA 0.518 54.514 54.000 -0.008 0.000 0.873 72 D CB 0.678 41.468 40.800 -0.015 0.000 0.955 72 D HN 0.547 nan 8.370 nan 0.000 0.515 73 E N 0.259 120.421 120.200 -0.064 0.000 3.018 73 E HA 0.161 4.511 4.350 0.000 0.000 0.293 73 E C 2.120 178.622 176.600 -0.164 0.000 0.886 73 E CA -0.297 56.041 56.400 -0.102 0.000 1.132 73 E CB 0.171 29.807 29.700 -0.106 0.000 2.610 73 E HN 0.021 nan 8.360 nan 0.000 0.572 74 I N -0.428 119.975 120.570 -0.279 0.000 2.502 74 I HA -0.172 3.998 4.170 0.000 0.000 0.258 74 I C 0.928 176.804 176.117 -0.401 0.000 1.172 74 I CA 1.567 62.616 61.300 -0.419 0.000 1.430 74 I CB -0.148 37.481 38.000 -0.617 0.000 1.086 74 I HN 0.025 nan 8.210 nan 0.000 0.440 75 F N 1.612 121.451 119.950 -0.184 0.000 2.654 75 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 75 F C 2.399 178.084 175.800 -0.191 0.000 1.099 75 F CA -0.322 57.541 58.000 -0.228 0.000 1.270 75 F CB -0.641 38.208 39.000 -0.251 0.000 1.024 75 F HN 0.137 nan 8.300 nan 0.000 0.548 76 S N -0.551 115.137 115.700 -0.019 0.000 2.440 76 S HA -0.141 4.330 4.470 0.000 0.000 0.238 76 S C 2.317 176.838 174.600 -0.131 0.000 1.010 76 S CA 1.226 59.403 58.200 -0.039 0.000 0.972 76 S CB -0.979 62.202 63.200 -0.032 0.000 0.774 76 S HN 0.378 nan 8.310 nan 0.000 0.501 77 G N 1.198 109.805 108.800 -0.321 0.000 2.625 77 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 77 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 77 G C 1.164 175.652 174.900 -0.687 0.000 1.132 77 G CA 0.293 44.877 45.100 -0.860 0.000 0.782 77 G HN 0.556 nan 8.290 nan 0.000 0.538 78 L N -0.052 120.990 121.223 -0.302 0.000 2.552 78 L HA 0.144 4.484 4.340 0.000 0.000 0.227 78 L C 0.319 177.134 176.870 -0.091 0.000 1.146 78 L CA 0.193 54.921 54.840 -0.186 0.000 0.858 78 L CB 0.163 42.146 42.059 -0.126 0.000 0.969 78 L HN 0.083 nan 8.230 nan 0.000 0.451 79 D N -1.477 118.888 120.400 -0.059 0.000 2.469 79 D HA 0.084 4.724 4.640 0.000 0.000 0.251 79 D C 0.336 176.720 176.300 0.140 0.000 1.173 79 D CA -0.632 53.401 54.000 0.054 0.000 0.882 79 D CB 0.790 41.623 40.800 0.054 0.000 1.129 79 D HN -0.051 nan 8.370 nan 0.000 0.549 80 Y N 2.145 122.528 120.300 0.138 0.000 2.751 80 Y HA 0.008 4.558 4.550 0.000 0.000 0.310 80 Y C 2.156 178.097 175.900 0.067 0.000 1.176 80 Y CA 0.837 59.021 58.100 0.140 0.000 1.360 80 Y CB -0.131 38.301 38.460 -0.047 0.000 0.999 80 Y HN 0.582 nan 8.280 nan 0.000 0.532 81 A N -0.384 122.543 122.820 0.178 0.000 2.167 81 A HA -0.056 4.264 4.320 0.000 0.000 0.214 81 A C 1.709 179.351 177.584 0.097 0.000 1.151 81 A CA 0.868 52.972 52.037 0.111 0.000 0.735 81 A CB -0.161 18.888 19.000 0.082 0.000 0.802 81 A HN 0.370 nan 8.150 nan 0.000 0.467 82 N N -1.272 117.506 118.700 0.131 0.000 2.205 82 N HA 0.115 4.855 4.740 0.000 0.000 0.201 82 N C -0.279 175.233 175.510 0.004 0.000 1.128 82 N CA -0.225 52.888 53.050 0.105 0.000 0.867 82 N CB 0.122 38.703 38.487 0.158 0.000 0.996 82 N HN 0.441 nan 8.380 nan 0.000 0.503 83 F N 4.795 124.536 119.950 -0.347 0.000 2.607 83 F HA 0.090 4.617 4.527 0.000 0.000 0.374 83 F C -1.498 174.058 175.800 -0.406 0.000 1.104 83 F CA -1.518 55.987 58.000 -0.825 0.000 1.296 83 F CB 0.392 38.991 39.000 -0.669 0.000 1.085 83 F HN 0.014 nan 8.300 nan 0.000 0.584 84 P HA 0.042 nan 4.420 nan 0.000 0.272 84 P C -1.539 175.618 177.300 -0.239 0.000 1.223 84 P CA -0.346 62.479 63.100 -0.458 0.000 0.784 84 P CB 0.571 31.960 31.700 -0.517 0.000 0.923 85 K N 2.343 122.673 120.400 -0.116 0.000 2.349 85 K HA 0.257 4.577 4.320 0.000 0.000 0.289 85 K C 0.231 176.807 176.600 -0.040 0.000 1.064 85 K CA -0.469 55.797 56.287 -0.035 0.000 0.947 85 K CB 0.125 32.610 32.500 -0.025 0.000 1.007 85 K HN 0.340 nan 8.250 nan 0.000 0.478 86 I N 3.082 123.657 120.570 0.007 0.000 2.428 86 I HA 0.103 4.273 4.170 0.000 0.000 0.289 86 I C 0.907 177.029 176.117 0.008 0.000 1.019 86 I CA -0.263 61.041 61.300 0.007 0.000 1.351 86 I CB 0.722 38.758 38.000 0.060 0.000 1.412 86 I HN 0.641 nan 8.210 nan 0.000 0.513 87 T N 5.204 119.757 114.554 -0.001 0.000 2.876 87 T HA 0.848 5.198 4.350 0.000 0.000 0.289 87 T C -0.686 174.021 174.700 0.011 0.000 1.014 87 T CA -0.767 61.336 62.100 0.006 0.000 0.986 87 T CB 1.840 70.709 68.868 0.001 0.000 1.021 87 T HN 0.357 nan 8.240 nan 0.000 0.458 88 L N 2.733 123.967 121.223 0.019 0.000 2.409 88 L HA 0.739 5.079 4.340 0.000 0.000 0.262 88 L C -0.710 176.178 176.870 0.031 0.000 0.992 88 L CA -1.391 53.466 54.840 0.028 0.000 0.817 88 L CB 2.280 44.359 42.059 0.033 0.000 1.350 88 L HN 0.843 nan 8.230 nan 0.000 0.411 89 I N -2.022 118.572 120.570 0.040 0.000 2.545 89 I HA 0.513 4.683 4.170 0.000 0.000 0.292 89 I C -0.255 175.887 176.117 0.042 0.000 1.040 89 I CA -0.681 60.640 61.300 0.036 0.000 1.068 89 I CB 1.928 39.949 38.000 0.035 0.000 1.251 89 I HN 0.598 nan 8.210 nan 0.000 0.424 90 E N 3.740 123.960 120.200 0.033 0.000 2.442 90 E HA -0.111 4.239 4.350 0.000 0.000 0.262 90 E C -0.012 176.609 176.600 0.035 0.000 1.004 90 E CA -0.043 56.377 56.400 0.033 0.000 0.928 90 E CB 0.553 30.268 29.700 0.024 0.000 0.937 90 E HN 0.689 nan 8.360 nan 0.000 0.446 91 N N 3.683 122.405 118.700 0.037 0.000 3.115 91 N HA -0.025 4.715 4.740 0.000 0.000 0.305 91 N C 0.162 175.685 175.510 0.021 0.000 1.305 91 N CA 0.285 53.355 53.050 0.033 0.000 1.154 91 N CB 0.039 38.547 38.487 0.034 0.000 1.454 91 N HN 0.385 nan 8.380 nan 0.000 0.551 92 K N 0.063 120.475 120.400 0.020 0.000 2.148 92 K HA -0.078 4.242 4.320 0.000 0.000 0.204 92 K C 1.498 178.105 176.600 0.011 0.000 1.050 92 K CA 1.276 57.571 56.287 0.014 0.000 0.942 92 K CB 0.033 32.541 32.500 0.014 0.000 0.724 92 K HN 0.286 nan 8.250 nan 0.000 0.446 93 M N 1.102 120.710 119.600 0.013 0.000 2.435 93 M HA -0.084 4.396 4.480 0.000 0.000 0.262 93 M C -0.250 176.053 176.300 0.005 0.000 1.065 93 M CA 1.166 56.472 55.300 0.009 0.000 1.076 93 M CB -0.531 32.076 32.600 0.011 0.000 1.403 93 M HN -0.031 nan 8.290 nan 0.000 0.454 94 K N 0.068 120.470 120.400 0.004 0.000 3.851 94 K HA -0.096 4.224 4.320 0.000 0.000 0.284 94 K C -1.330 175.265 176.600 -0.009 0.000 1.048 94 K CA -0.230 56.056 56.287 -0.001 0.000 0.862 94 K CB -2.157 30.342 32.500 -0.001 0.000 1.439 94 K HN 0.144 nan 8.250 nan 0.000 0.446 95 V N 2.512 122.417 119.914 -0.015 0.000 2.364 95 V HA 0.122 4.242 4.120 0.000 0.000 0.272 95 V C 0.835 176.902 176.094 -0.046 0.000 1.036 95 V CA 0.048 62.330 62.300 -0.031 0.000 0.880 95 V CB 1.293 33.091 31.823 -0.042 0.000 0.991 95 V HN 0.558 nan 8.190 nan 0.000 0.460 96 D N 1.749 122.122 120.400 -0.043 0.000 2.513 96 D HA 0.175 4.815 4.640 0.000 0.000 0.222 96 D C 0.389 176.654 176.300 -0.058 0.000 1.210 96 D CA -0.245 53.724 54.000 -0.051 0.000 0.825 96 D CB 0.632 41.409 40.800 -0.038 0.000 1.037 96 D HN 0.346 nan 8.370 nan 0.000 0.506 97 E N 0.611 120.779 120.200 -0.054 0.000 2.254 97 E HA 0.409 4.759 4.350 0.000 0.000 0.258 97 E C 0.373 176.941 176.600 -0.054 0.000 1.033 97 E CA -0.719 55.658 56.400 -0.038 0.000 0.893 97 E CB 1.443 31.134 29.700 -0.015 0.000 1.204 97 E HN 0.289 nan 8.360 nan 0.000 0.425 98 M N -0.654 118.947 119.600 0.002 0.000 2.264 98 M HA 0.469 4.949 4.480 0.000 0.000 0.352 98 M C -0.651 175.654 176.300 0.008 0.000 1.173 98 M CA -0.825 54.492 55.300 0.028 0.000 1.075 98 M CB 1.112 33.851 32.600 0.232 0.000 1.621 98 M HN -0.095 nan 8.290 nan 0.000 0.457 99 V N 3.105 122.968 119.914 -0.086 0.000 2.439 99 V HA 0.438 4.558 4.120 0.000 0.000 0.282 99 V C -0.044 176.132 176.094 0.137 0.000 1.039 99 V CA -0.258 62.043 62.300 0.003 0.000 0.913 99 V CB 1.579 33.382 31.823 -0.032 0.000 0.983 99 V HN 1.023 nan 8.190 nan 0.000 0.460 100 T N 4.245 118.888 114.554 0.148 0.000 2.812 100 T HA 0.530 4.880 4.350 0.000 0.000 0.282 100 T C -0.489 174.301 174.700 0.150 0.000 0.990 100 T CA -0.460 61.748 62.100 0.180 0.000 0.960 100 T CB 1.619 70.603 68.868 0.192 0.000 0.948 100 T HN 0.286 nan 8.240 nan 0.000 0.438 101 V N 5.238 125.244 119.914 0.153 0.000 2.313 101 V HA 0.453 4.573 4.120 0.000 0.000 0.278 101 V C 0.482 176.642 176.094 0.110 0.000 1.017 101 V CA -0.899 61.468 62.300 0.112 0.000 0.823 101 V CB 0.513 32.395 31.823 0.098 0.000 1.010 101 V HN 0.812 nan 8.190 nan 0.000 0.443 102 R N 2.587 123.146 120.500 0.098 0.000 2.720 102 R HA 0.543 4.883 4.340 0.000 0.000 0.272 102 R C -0.547 175.797 176.300 0.073 0.000 0.991 102 R CA -0.589 55.577 56.100 0.110 0.000 1.010 102 R CB 1.052 31.459 30.300 0.178 0.000 1.141 102 R HN 0.539 nan 8.270 nan 0.000 0.494 103 D N 0.576 121.018 120.400 0.071 0.000 2.870 103 D HA -0.151 4.489 4.640 0.000 0.000 0.228 103 D C -0.243 176.070 176.300 0.022 0.000 1.147 103 D CA 0.964 54.987 54.000 0.038 0.000 0.757 103 D CB -1.017 39.801 40.800 0.031 0.000 1.091 103 D HN 0.550 nan 8.370 nan 0.000 0.429 104 I N 1.085 121.673 120.570 0.030 0.000 2.668 104 I HA -0.077 4.093 4.170 0.000 0.000 0.285 104 I C 1.379 177.502 176.117 0.010 0.000 1.168 104 I CA 0.633 61.946 61.300 0.021 0.000 1.424 104 I CB 0.429 38.447 38.000 0.031 0.000 1.377 104 I HN -0.186 nan 8.210 nan 0.000 0.560 105 T N 7.967 122.521 114.554 -0.001 0.000 2.928 105 T HA 0.295 4.645 4.350 0.000 0.000 0.305 105 T C -0.242 174.454 174.700 -0.007 0.000 1.035 105 T CA 0.126 62.220 62.100 -0.009 0.000 1.145 105 T CB 0.359 69.217 68.868 -0.016 0.000 0.963 105 T HN 0.378 nan 8.240 nan 0.000 0.545 106 L N 3.920 125.137 121.223 -0.010 0.000 2.516 106 L HA 0.584 4.924 4.340 0.000 0.000 0.267 106 L C -0.544 176.313 176.870 -0.021 0.000 0.957 106 L CA -0.511 54.323 54.840 -0.010 0.000 0.860 106 L CB 1.880 43.941 42.059 0.003 0.000 1.265 106 L HN 0.790 nan 8.230 nan 0.000 0.403 107 T N 0.610 115.145 114.554 -0.031 0.000 2.876 107 T HA 0.793 5.143 4.350 0.000 0.000 0.289 107 T C -0.540 174.131 174.700 -0.049 0.000 1.014 107 T CA -0.555 61.519 62.100 -0.043 0.000 0.986 107 T CB 2.054 70.888 68.868 -0.056 0.000 1.021 107 T HN 0.576 nan 8.240 nan 0.000 0.458 108 S N 0.703 116.372 115.700 -0.051 0.000 2.929 108 S HA 0.829 5.299 4.470 0.000 0.000 0.311 108 S C -1.463 173.115 174.600 -0.036 0.000 1.213 108 S CA -0.623 57.550 58.200 -0.046 0.000 0.908 108 S CB 1.393 64.577 63.200 -0.026 0.000 1.287 108 S HN 1.001 nan 8.310 nan 0.000 0.594 109 T N 1.225 115.777 114.554 -0.004 0.000 2.933 109 T HA 0.460 4.810 4.350 0.000 0.000 0.305 109 T C -0.343 174.420 174.700 0.106 0.000 1.092 109 T CA -0.487 61.636 62.100 0.039 0.000 1.008 109 T CB 0.602 69.472 68.868 0.004 0.000 1.102 109 T HN 1.045 nan 8.240 nan 0.000 0.469 110 C N 2.494 121.918 119.300 0.207 0.000 2.601 110 C HA 0.467 4.927 4.460 0.000 0.000 0.409 110 C C 1.744 176.940 174.990 0.344 0.000 1.293 110 C CA -0.422 58.791 59.018 0.325 0.000 2.101 110 C CB -0.356 27.660 27.740 0.461 0.000 2.639 110 C HN 1.087 nan 8.230 nan 0.000 0.592 111 E N 0.769 121.141 120.200 0.286 0.000 2.435 111 E HA -0.122 4.228 4.350 0.000 0.000 0.195 111 E C 0.967 177.626 176.600 0.098 0.000 1.029 111 E CA 0.901 57.420 56.400 0.199 0.000 0.865 111 E CB -0.335 29.375 29.700 0.018 0.000 0.833 111 E HN 0.929 nan 8.360 nan 0.000 0.510 112 H N 1.124 120.234 119.070 0.066 0.000 2.357 112 H HA -0.004 4.552 4.556 0.000 0.000 0.301 112 H C 0.917 176.001 175.328 -0.406 0.000 1.082 112 H CA 1.864 57.760 56.048 -0.252 0.000 1.342 112 H CB 0.018 29.511 29.762 -0.448 0.000 1.389 112 H HN 0.480 nan 8.280 nan 0.000 0.511 113 H N -2.659 116.568 119.070 0.262 0.000 3.124 113 H HA 0.123 4.679 4.556 0.000 0.000 0.250 113 H C -0.444 175.069 175.328 0.310 0.000 1.184 113 H CA -0.339 55.809 56.048 0.168 0.000 1.013 113 H CB 0.494 30.343 29.762 0.144 0.000 1.891 113 H HN 0.026 nan 8.280 nan 0.000 0.687 114 F N 1.595 121.683 119.950 0.229 0.000 2.983 114 F HA -0.206 4.321 4.527 -0.000 0.000 0.288 114 F C -0.344 175.559 175.800 0.171 0.000 0.980 114 F CA -0.082 58.028 58.000 0.184 0.000 0.965 114 F CB -2.169 36.927 39.000 0.161 0.000 0.967 114 F HN 0.017 nan 8.300 nan 0.000 0.800 115 V N -0.662 119.452 119.914 0.334 0.000 2.960 115 V HA 0.471 4.590 4.120 0.000 0.000 0.315 115 V C 0.724 176.907 176.094 0.149 0.000 1.087 115 V CA -1.059 61.367 62.300 0.209 0.000 0.982 115 V CB 2.255 34.186 31.823 0.181 0.000 1.039 115 V HN 0.237 nan 8.190 nan 0.000 0.437 116 T N 4.304 118.910 114.554 0.086 0.000 2.905 116 T HA 0.240 4.590 4.350 0.000 0.000 0.299 116 T C -0.196 174.576 174.700 0.121 0.000 1.024 116 T CA 0.844 62.968 62.100 0.039 0.000 1.151 116 T CB -0.307 68.493 68.868 -0.113 0.000 0.987 116 T HN 0.360 nan 8.240 nan 0.000 0.535 117 I N 3.203 123.784 120.570 0.018 0.000 2.382 117 I HA 0.293 4.463 4.170 0.000 0.000 0.286 117 I C -0.332 175.766 176.117 -0.030 0.000 1.002 117 I CA -0.703 60.544 61.300 -0.088 0.000 1.135 117 I CB 1.675 39.534 38.000 -0.235 0.000 1.288 117 I HN 0.513 nan 8.210 nan 0.000 0.448 118 D N 5.273 125.696 120.400 0.038 0.000 2.425 118 D HA 0.710 5.350 4.640 0.000 0.000 0.240 118 D C -0.215 176.091 176.300 0.010 0.000 1.080 118 D CA -0.137 53.885 54.000 0.036 0.000 0.836 118 D CB 1.582 42.442 40.800 0.100 0.000 1.125 118 D HN 0.653 nan 8.370 nan 0.000 0.525 119 G N 1.997 110.791 108.800 -0.010 0.000 2.911 119 G HA2 0.624 4.584 3.960 0.000 0.000 0.299 119 G HA3 0.624 4.584 3.960 0.000 0.000 0.299 119 G C -1.322 173.573 174.900 -0.010 0.000 1.283 119 G CA -0.735 44.359 45.100 -0.009 0.000 0.805 119 G HN 0.304 nan 8.290 nan 0.000 0.548 120 K N -0.578 119.819 120.400 -0.005 0.000 2.482 120 K HA 0.753 5.073 4.320 0.000 0.000 0.251 120 K C -0.589 176.021 176.600 0.015 0.000 0.936 120 K CA -0.195 56.091 56.287 -0.001 0.000 0.791 120 K CB 1.985 34.476 32.500 -0.015 0.000 1.213 120 K HN 0.840 nan 8.250 nan 0.000 0.428 121 A N 1.681 124.517 122.820 0.027 0.000 2.340 121 A HA 0.799 5.119 4.320 0.000 0.000 0.331 121 A C -0.842 176.778 177.584 0.060 0.000 1.140 121 A CA -0.493 51.571 52.037 0.045 0.000 0.801 121 A CB 1.122 20.152 19.000 0.051 0.000 1.234 121 A HN 0.539 nan 8.150 nan 0.000 0.469 122 T N 1.430 116.035 114.554 0.084 0.000 2.840 122 T HA 0.550 4.900 4.350 0.000 0.000 0.287 122 T C -0.800 174.017 174.700 0.195 0.000 0.991 122 T CA -0.243 61.929 62.100 0.120 0.000 0.964 122 T CB 1.095 70.007 68.868 0.072 0.000 0.954 122 T HN 0.504 nan 8.240 nan 0.000 0.438 123 V N 2.131 122.146 119.914 0.169 0.000 2.769 123 V HA 0.992 5.112 4.120 0.000 0.000 0.312 123 V C -0.252 175.920 176.094 0.130 0.000 1.061 123 V CA -0.788 61.580 62.300 0.114 0.000 0.931 123 V CB 1.880 33.735 31.823 0.055 0.000 1.010 123 V HN 1.087 nan 8.190 nan 0.000 0.433 124 A N 3.150 125.949 122.820 -0.035 0.000 2.587 124 A HA 1.016 5.336 4.320 0.000 0.000 0.293 124 A C -1.623 175.980 177.584 0.032 0.000 1.087 124 A CA -0.542 51.504 52.037 0.015 0.000 0.692 124 A CB 2.133 21.118 19.000 -0.026 0.000 1.291 124 A HN 1.650 nan 8.150 nan 0.000 0.407 125 Y N -1.343 118.979 120.300 0.037 0.000 2.689 125 Y HA 0.773 5.324 4.550 -0.000 0.000 0.333 125 Y C -1.801 174.242 175.900 0.239 0.000 1.208 125 Y CA -1.883 56.326 58.100 0.181 0.000 1.055 125 Y CB 0.703 39.218 38.460 0.093 0.000 1.304 125 Y HN 0.552 nan 8.280 nan 0.000 0.455 126 I N 3.312 123.870 120.570 -0.021 0.000 2.382 126 I HA 0.414 4.584 4.170 0.000 0.000 0.285 126 I C -2.598 173.406 176.117 -0.188 0.000 1.007 126 I CA -2.193 58.990 61.300 -0.195 0.000 1.142 126 I CB 1.825 39.766 38.000 -0.098 0.000 1.289 126 I HN 0.371 nan 8.210 nan 0.000 0.453 127 P HA 0.064 nan 4.420 nan 0.000 0.264 127 P C -0.075 177.230 177.300 0.008 0.000 1.193 127 P CA 0.045 63.103 63.100 -0.070 0.000 0.763 127 P CB 1.242 32.886 31.700 -0.094 0.000 0.810 128 K N 2.314 122.756 120.400 0.071 0.000 2.467 128 K HA 0.046 4.366 4.320 0.000 0.000 0.231 128 K C 0.802 177.427 176.600 0.042 0.000 1.065 128 K CA 0.233 56.546 56.287 0.044 0.000 1.004 128 K CB 0.018 32.550 32.500 0.053 0.000 1.309 128 K HN 0.246 nan 8.250 nan 0.000 0.462 129 D N 0.390 120.822 120.400 0.053 0.000 2.277 129 D HA 0.037 4.677 4.640 0.000 0.000 0.209 129 D C -0.030 176.304 176.300 0.056 0.000 0.970 129 D CA 0.430 54.457 54.000 0.044 0.000 0.874 129 D CB 0.645 41.467 40.800 0.037 0.000 0.982 129 D HN 0.168 nan 8.370 nan 0.000 0.504 130 S N 0.109 115.859 115.700 0.082 0.000 2.513 130 S HA 0.579 5.049 4.470 0.000 0.000 0.299 130 S C -0.328 174.364 174.600 0.154 0.000 1.087 130 S CA -0.879 57.377 58.200 0.094 0.000 1.012 130 S CB 2.854 66.098 63.200 0.075 0.000 1.044 130 S HN -0.175 nan 8.310 nan 0.000 0.485 131 V N 3.466 123.462 119.914 0.137 0.000 2.328 131 V HA 0.371 4.492 4.120 0.000 0.000 0.278 131 V C 0.124 176.303 176.094 0.140 0.000 1.021 131 V CA -0.650 61.763 62.300 0.189 0.000 0.838 131 V CB 0.911 32.808 31.823 0.125 0.000 0.999 131 V HN 0.937 nan 8.190 nan 0.000 0.447 132 I N 3.481 124.132 120.570 0.136 0.000 2.720 132 I HA 0.481 4.651 4.170 0.000 0.000 0.287 132 I C 1.160 177.300 176.117 0.038 0.000 1.090 132 I CA 0.018 61.334 61.300 0.027 0.000 1.384 132 I CB 1.108 39.048 38.000 -0.101 0.000 1.420 132 I HN 0.712 nan 8.210 nan 0.000 0.575 133 G N 6.557 115.364 108.800 0.012 0.000 2.356 133 G HA2 0.184 4.144 3.960 0.000 0.000 0.273 133 G HA3 0.184 4.144 3.960 0.000 0.000 0.273 133 G C 0.882 175.786 174.900 0.006 0.000 1.213 133 G CA -0.411 44.697 45.100 0.013 0.000 0.955 133 G HN 0.802 nan 8.290 nan 0.000 0.454 134 L N 2.648 123.888 121.223 0.028 0.000 2.040 134 L HA -0.329 4.011 4.340 0.000 0.000 0.228 134 L C 3.255 180.126 176.870 0.002 0.000 1.092 134 L CA 2.320 57.177 54.840 0.028 0.000 0.805 134 L CB -0.756 41.326 42.059 0.038 0.000 0.905 134 L HN 0.731 nan 8.230 nan 0.000 0.443 135 S N -0.841 114.856 115.700 -0.006 0.000 2.440 135 S HA -0.187 4.283 4.470 0.000 0.000 0.240 135 S C 1.865 176.440 174.600 -0.042 0.000 1.014 135 S CA 1.011 59.198 58.200 -0.021 0.000 0.980 135 S CB -0.275 62.911 63.200 -0.023 0.000 0.775 135 S HN 0.319 nan 8.310 nan 0.000 0.499 136 K N 1.578 121.948 120.400 -0.050 0.000 2.097 136 K HA 0.156 4.476 4.320 0.000 0.000 0.205 136 K C 2.031 178.583 176.600 -0.081 0.000 1.050 136 K CA 1.132 57.370 56.287 -0.081 0.000 0.938 136 K CB -0.843 31.611 32.500 -0.076 0.000 0.718 136 K HN 0.520 nan 8.250 nan 0.000 0.442 137 I N 1.818 122.353 120.570 -0.058 0.000 2.099 137 I HA -0.350 3.820 4.170 0.000 0.000 0.239 137 I C 2.036 178.142 176.117 -0.018 0.000 1.066 137 I CA 1.335 62.611 61.300 -0.040 0.000 1.324 137 I CB -0.514 37.469 38.000 -0.029 0.000 1.037 137 I HN 0.252 nan 8.210 nan 0.000 0.401 138 N N 0.963 119.653 118.700 -0.016 0.000 2.036 138 N HA -0.208 4.532 4.740 0.000 0.000 0.195 138 N C 1.962 177.455 175.510 -0.029 0.000 1.037 138 N CA 1.425 54.468 53.050 -0.011 0.000 0.855 138 N CB -0.331 38.148 38.487 -0.014 0.000 1.033 138 N HN 0.420 nan 8.380 nan 0.000 0.423 139 R N 0.816 121.278 120.500 -0.064 0.000 2.091 139 R HA -0.048 4.292 4.340 0.000 0.000 0.238 139 R C 2.353 178.571 176.300 -0.135 0.000 1.136 139 R CA 0.904 56.940 56.100 -0.107 0.000 0.959 139 R CB -0.418 29.790 30.300 -0.153 0.000 0.856 139 R HN 0.304 nan 8.270 nan 0.000 0.437 140 I N 0.273 120.763 120.570 -0.134 0.000 2.252 140 I HA -0.248 3.922 4.170 0.000 0.000 0.245 140 I C 2.344 178.525 176.117 0.107 0.000 1.102 140 I CA 1.050 62.286 61.300 -0.106 0.000 1.385 140 I CB -0.212 37.789 38.000 0.002 0.000 1.064 140 I HN -0.045 nan 8.210 nan 0.000 0.414 141 V N 0.275 120.256 119.914 0.110 0.000 2.255 141 V HA -0.301 3.819 4.120 0.000 0.000 0.247 141 V C 2.483 178.638 176.094 0.102 0.000 1.051 141 V CA 1.703 64.093 62.300 0.150 0.000 1.018 141 V CB -0.695 31.179 31.823 0.085 0.000 0.641 141 V HN 0.449 nan 8.190 nan 0.000 0.445 142 Q N -1.139 118.679 119.800 0.030 0.000 2.234 142 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 142 Q C 2.039 178.014 176.000 -0.042 0.000 0.980 142 Q CA 1.727 57.524 55.803 -0.009 0.000 0.869 142 Q CB -0.496 28.225 28.738 -0.029 0.000 0.912 142 Q HN 0.714 nan 8.270 nan 0.000 0.436 143 F N 0.085 119.906 119.950 -0.215 0.000 2.113 143 F HA -0.192 4.335 4.527 0.000 0.000 0.297 143 F C 1.628 177.228 175.800 -0.334 0.000 1.103 143 F CA 1.198 58.982 58.000 -0.360 0.000 1.248 143 F CB -0.322 38.303 39.000 -0.625 0.000 0.999 143 F HN -0.055 nan 8.300 nan 0.000 0.475 144 F N 0.345 120.213 119.950 -0.137 0.000 2.456 144 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 144 F C 2.453 178.154 175.800 -0.166 0.000 1.104 144 F CA 0.753 58.636 58.000 -0.194 0.000 1.435 144 F CB -1.336 37.683 39.000 0.032 0.000 1.078 144 F HN 0.077 nan 8.300 nan 0.000 0.546 145 A N -0.760 122.078 122.820 0.030 0.000 1.968 145 A HA -0.105 4.215 4.320 0.000 0.000 0.217 145 A C 1.659 179.204 177.584 -0.066 0.000 1.169 145 A CA 0.789 52.825 52.037 -0.002 0.000 0.638 145 A CB -0.433 18.566 19.000 -0.002 0.000 0.812 145 A HN 0.166 nan 8.150 nan 0.000 0.446 146 Q N 0.772 120.482 119.800 -0.151 0.000 2.380 146 Q HA 0.171 4.511 4.340 0.000 0.000 0.254 146 Q C -0.466 175.466 176.000 -0.113 0.000 0.927 146 Q CA 0.488 56.197 55.803 -0.157 0.000 0.950 146 Q CB -0.475 28.135 28.738 -0.214 0.000 1.206 146 Q HN 0.613 nan 8.270 nan 0.000 0.414 147 R N -0.149 120.316 120.500 -0.058 0.000 2.774 147 R HA 0.454 4.794 4.340 0.000 0.000 0.272 147 R C -2.809 173.453 176.300 -0.064 0.000 1.000 147 R CA -2.210 53.847 56.100 -0.071 0.000 0.906 147 R CB 1.266 31.484 30.300 -0.136 0.000 1.227 147 R HN -0.110 nan 8.270 nan 0.000 0.468 148 P HA 0.031 nan 4.420 nan 0.000 0.269 148 P C -0.759 176.494 177.300 -0.079 0.000 1.252 148 P CA 0.161 63.116 63.100 -0.242 0.000 0.780 148 P CB 0.709 32.118 31.700 -0.485 0.000 0.829 149 Q N 1.570 121.377 119.800 0.012 0.000 2.699 149 Q HA 0.678 5.018 4.340 0.000 0.000 0.240 149 Q C -0.783 175.292 176.000 0.125 0.000 1.033 149 Q CA -0.878 54.957 55.803 0.053 0.000 0.938 149 Q CB 1.697 30.468 28.738 0.055 0.000 1.312 149 Q HN 0.078 nan 8.270 nan 0.000 0.507 150 V N 1.257 121.249 119.914 0.130 0.000 2.624 150 V HA 0.038 4.158 4.120 0.000 0.000 0.294 150 V C 0.860 177.035 176.094 0.136 0.000 1.077 150 V CA -0.328 62.078 62.300 0.176 0.000 0.905 150 V CB 1.661 33.578 31.823 0.157 0.000 1.025 150 V HN 0.765 nan 8.190 nan 0.000 0.440 151 Q N 2.353 122.259 119.800 0.177 0.000 2.182 151 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 151 Q C 1.557 177.607 176.000 0.084 0.000 1.000 151 Q CA 2.855 58.741 55.803 0.139 0.000 0.889 151 Q CB 0.294 29.154 28.738 0.203 0.000 0.932 151 Q HN 0.885 nan 8.270 nan 0.000 0.415 152 E N -0.392 119.850 120.200 0.070 0.000 2.110 152 E HA -0.182 4.168 4.350 0.000 0.000 0.193 152 E C 1.842 178.460 176.600 0.030 0.000 0.988 152 E CA 1.175 57.602 56.400 0.044 0.000 0.804 152 E CB -0.127 29.594 29.700 0.036 0.000 0.745 152 E HN 0.259 nan 8.360 nan 0.000 0.458 153 R N 0.179 120.700 120.500 0.034 0.000 2.062 153 R HA -0.070 4.270 4.340 0.000 0.000 0.226 153 R C 2.239 178.533 176.300 -0.010 0.000 1.125 153 R CA 0.757 56.864 56.100 0.012 0.000 0.966 153 R CB -0.343 29.970 30.300 0.021 0.000 0.861 153 R HN 0.197 nan 8.270 nan 0.000 0.433 154 L N 1.159 122.389 121.223 0.012 0.000 2.034 154 L HA -0.244 4.096 4.340 0.000 0.000 0.217 154 L C 1.925 178.780 176.870 -0.026 0.000 1.077 154 L CA 2.355 57.198 54.840 0.004 0.000 0.769 154 L CB -0.940 41.146 42.059 0.045 0.000 0.890 154 L HN 0.222 nan 8.230 nan 0.000 0.435 155 T N -0.563 113.990 114.554 -0.001 0.000 2.684 155 T HA -0.219 4.131 4.350 0.000 0.000 0.267 155 T C 1.807 176.482 174.700 -0.042 0.000 1.036 155 T CA 1.680 63.778 62.100 -0.004 0.000 1.148 155 T CB -0.274 68.605 68.868 0.018 0.000 0.863 155 T HN 0.464 nan 8.240 nan 0.000 0.436 156 Q N 1.235 121.006 119.800 -0.049 0.000 1.993 156 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 156 Q C 2.597 178.516 176.000 -0.136 0.000 0.984 156 Q CA 1.440 57.203 55.803 -0.067 0.000 0.837 156 Q CB -0.573 28.137 28.738 -0.048 0.000 0.902 156 Q HN 0.670 nan 8.270 nan 0.000 0.423 157 Q N 0.307 119.979 119.800 -0.214 0.000 2.082 157 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 157 Q C 2.279 177.926 176.000 -0.588 0.000 1.002 157 Q CA 1.608 57.129 55.803 -0.469 0.000 0.868 157 Q CB -0.473 27.872 28.738 -0.654 0.000 0.931 157 Q HN 0.407 nan 8.270 nan 0.000 0.414 158 I N 0.323 120.654 120.570 -0.398 0.000 2.208 158 I HA -0.288 3.882 4.170 0.000 0.000 0.245 158 I C 2.419 178.500 176.117 -0.060 0.000 1.097 158 I CA 0.764 61.982 61.300 -0.136 0.000 1.363 158 I CB -0.276 37.733 38.000 0.016 0.000 1.051 158 I HN 0.201 nan 8.210 nan 0.000 0.413 159 L N 0.646 121.825 121.223 -0.074 0.000 2.017 159 L HA -0.208 4.132 4.340 0.000 0.000 0.208 159 L C 2.324 179.178 176.870 -0.026 0.000 1.073 159 L CA 1.920 56.734 54.840 -0.043 0.000 0.745 159 L CB -0.416 41.618 42.059 -0.043 0.000 0.894 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 I N 0.154 120.695 120.570 -0.049 0.000 2.163 160 I HA -0.229 3.941 4.170 0.000 0.000 0.240 160 I C 2.759 178.893 176.117 0.028 0.000 1.081 160 I CA 1.445 62.734 61.300 -0.020 0.000 1.353 160 I CB -2.027 35.949 38.000 -0.040 0.000 1.054 160 I HN 0.365 nan 8.210 nan 0.000 0.407 161 A N 1.296 124.145 122.820 0.048 0.000 1.869 161 A HA -0.247 4.073 4.320 0.000 0.000 0.218 161 A C 2.455 180.146 177.584 0.178 0.000 1.203 161 A CA 2.037 54.209 52.037 0.225 0.000 0.638 161 A CB -1.191 18.117 19.000 0.513 0.000 0.831 161 A HN 0.411 nan 8.150 nan 0.000 0.450 162 L N -1.244 120.055 121.223 0.126 0.000 1.989 162 L HA -0.306 4.034 4.340 0.000 0.000 0.211 162 L C 2.989 179.882 176.870 0.037 0.000 1.071 162 L CA 2.040 56.914 54.840 0.057 0.000 0.749 162 L CB -0.638 41.422 42.059 0.001 0.000 0.890 162 L HN 0.524 nan 8.230 nan 0.000 0.431 163 Q N -0.830 118.994 119.800 0.040 0.000 2.077 163 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 163 Q C 2.137 178.164 176.000 0.046 0.000 0.989 163 Q CA 2.501 58.332 55.803 0.047 0.000 0.853 163 Q CB -0.238 28.523 28.738 0.038 0.000 0.907 163 Q HN 0.521 nan 8.270 nan 0.000 0.418 164 T N 1.290 115.873 114.554 0.047 0.000 2.555 164 T HA -0.188 4.162 4.350 0.000 0.000 0.264 164 T C 1.881 176.608 174.700 0.045 0.000 1.083 164 T CA 1.514 63.639 62.100 0.041 0.000 1.179 164 T CB -0.525 68.369 68.868 0.044 0.000 0.863 164 T HN 0.198 nan 8.240 nan 0.000 0.412 165 L N 0.457 121.718 121.223 0.064 0.000 1.997 165 L HA -0.144 4.196 4.340 0.000 0.000 0.216 165 L C 2.539 179.433 176.870 0.039 0.000 1.074 165 L CA 1.460 56.336 54.840 0.060 0.000 0.763 165 L CB -0.758 41.355 42.059 0.089 0.000 0.890 165 L HN 0.248 nan 8.230 nan 0.000 0.434 166 L N -0.061 121.178 121.223 0.027 0.000 2.551 166 L HA 0.014 4.354 4.340 0.000 0.000 0.228 166 L C 1.267 178.179 176.870 0.070 0.000 1.153 166 L CA 0.479 55.342 54.840 0.039 0.000 0.851 166 L CB -0.780 41.293 42.059 0.022 0.000 0.959 166 L HN 0.555 nan 8.230 nan 0.000 0.451 167 G N 1.130 109.964 108.800 0.055 0.000 2.350 167 G HA2 -0.247 3.713 3.960 0.000 0.000 0.298 167 G HA3 -0.247 3.713 3.960 0.000 0.000 0.298 167 G C -0.018 174.919 174.900 0.061 0.000 1.037 167 G CA 0.543 45.673 45.100 0.050 0.000 1.074 167 G HN 0.349 nan 8.290 nan 0.000 0.511 168 T N -1.355 113.242 114.554 0.071 0.000 2.786 168 T HA 0.462 4.812 4.350 0.000 0.000 0.316 168 T C 0.476 175.223 174.700 0.078 0.000 1.503 168 T CA -0.656 61.491 62.100 0.078 0.000 1.019 168 T CB 1.412 70.352 68.868 0.120 0.000 1.415 168 T HN -0.002 nan 8.240 nan 0.000 0.496 169 N N 0.566 119.305 118.700 0.066 0.000 2.322 169 N HA 0.062 4.802 4.740 0.000 0.000 0.181 169 N C -0.067 175.511 175.510 0.114 0.000 1.088 169 N CA 0.089 53.180 53.050 0.068 0.000 0.885 169 N CB 0.092 38.601 38.487 0.037 0.000 1.013 169 N HN 0.394 nan 8.380 nan 0.000 0.472 170 N N 1.362 120.133 118.700 0.119 0.000 2.744 170 N HA 0.083 4.823 4.740 0.000 0.000 0.290 170 N C -0.866 174.947 175.510 0.505 0.000 1.206 170 N CA 0.285 53.448 53.050 0.189 0.000 1.119 170 N CB 0.303 38.772 38.487 -0.031 0.000 1.449 170 N HN -0.109 nan 8.380 nan 0.000 0.514 171 V N 0.072 120.256 119.914 0.451 0.000 2.888 171 V HA 0.796 4.916 4.120 0.000 0.000 0.309 171 V C -0.506 175.442 176.094 -0.243 0.000 1.114 171 V CA -1.139 61.245 62.300 0.140 0.000 0.940 171 V CB 2.045 33.912 31.823 0.073 0.000 1.021 171 V HN 0.433 nan 8.190 nan 0.000 0.426 172 A N 3.563 125.909 122.820 -0.790 0.000 2.371 172 A HA 0.943 5.263 4.320 0.000 0.000 0.311 172 A C -1.297 175.934 177.584 -0.589 0.000 1.068 172 A CA -0.586 50.824 52.037 -1.045 0.000 0.744 172 A CB 1.928 19.438 19.000 -2.484 0.000 1.239 172 A HN 0.763 nan 8.150 nan 0.000 0.435 173 V N 1.257 121.021 119.914 -0.251 0.000 2.638 173 V HA 0.766 4.886 4.120 0.000 0.000 0.306 173 V C -0.083 176.086 176.094 0.126 0.000 1.052 173 V CA -0.437 61.854 62.300 -0.015 0.000 0.885 173 V CB 1.900 33.714 31.823 -0.016 0.000 0.999 173 V HN 0.958 nan 8.190 nan 0.000 0.424 174 S N 5.286 121.106 115.700 0.200 0.000 2.672 174 S HA 0.763 5.233 4.470 0.000 0.000 0.291 174 S C -1.109 173.544 174.600 0.087 0.000 1.145 174 S CA -0.438 57.857 58.200 0.158 0.000 1.013 174 S CB 0.800 64.102 63.200 0.169 0.000 1.017 174 S HN 0.560 nan 8.310 nan 0.000 0.487 175 I N 3.420 124.029 120.570 0.064 0.000 2.530 175 I HA 0.480 4.650 4.170 0.000 0.000 0.297 175 I C -0.869 175.273 176.117 0.041 0.000 1.011 175 I CA -0.730 60.600 61.300 0.049 0.000 1.107 175 I CB 2.002 40.034 38.000 0.052 0.000 1.285 175 I HN 0.527 nan 8.210 nan 0.000 0.436 176 D N 4.928 125.345 120.400 0.030 0.000 2.593 176 D HA 0.755 5.395 4.640 0.000 0.000 0.251 176 D C -1.273 175.043 176.300 0.026 0.000 1.140 176 D CA -0.053 53.963 54.000 0.027 0.000 0.855 176 D CB 2.163 42.969 40.800 0.010 0.000 1.267 176 D HN 0.690 nan 8.370 nan 0.000 0.532 177 A N 2.312 125.158 122.820 0.045 0.000 2.593 177 A HA 0.725 5.045 4.320 0.000 0.000 0.290 177 A C -1.486 176.127 177.584 0.048 0.000 1.126 177 A CA -0.560 51.488 52.037 0.017 0.000 0.695 177 A CB 1.463 20.437 19.000 -0.044 0.000 1.290 177 A HN 0.287 nan 8.150 nan 0.000 0.414 178 V N 1.412 121.317 119.914 -0.015 0.000 2.628 178 V HA 0.453 4.573 4.120 0.000 0.000 0.306 178 V C -0.815 175.214 176.094 -0.109 0.000 1.045 178 V CA -0.535 61.753 62.300 -0.021 0.000 0.905 178 V CB 1.756 33.522 31.823 -0.096 0.000 0.997 178 V HN 0.857 nan 8.190 nan 0.000 0.436 179 H N 4.442 123.439 119.070 -0.122 0.000 2.551 179 H HA 0.253 4.809 4.556 -0.000 0.000 0.321 179 H C -0.505 174.727 175.328 -0.159 0.000 1.028 179 H CA -0.230 55.786 56.048 -0.053 0.000 1.215 179 H CB 1.384 31.131 29.762 -0.025 0.000 1.414 179 H HN 0.657 nan 8.280 nan 0.000 0.480 180 Y N 0.982 121.309 120.300 0.045 0.000 2.632 180 Y HA -0.141 4.409 4.550 0.000 0.000 0.301 180 Y C 2.472 178.364 175.900 -0.013 0.000 1.172 180 Y CA 0.468 58.577 58.100 0.016 0.000 1.328 180 Y CB -0.115 38.345 38.460 0.000 0.000 1.016 180 Y HN 0.657 nan 8.280 nan 0.000 0.529 181 C N -3.732 115.604 119.300 0.060 0.000 2.562 181 C HA 0.186 4.646 4.460 0.000 0.000 0.266 181 C C 1.916 176.838 174.990 -0.112 0.000 1.382 181 C CA -0.118 58.817 59.018 -0.138 0.000 1.742 181 C CB -1.257 26.322 27.740 -0.268 0.000 1.812 181 C HN 0.240 nan 8.230 nan 0.000 0.559 182 V N 0.707 120.592 119.914 -0.048 0.000 3.085 182 V HA 0.059 4.179 4.120 0.000 0.000 0.245 182 V C 2.687 178.730 176.094 -0.085 0.000 1.114 182 V CA 1.605 63.867 62.300 -0.065 0.000 1.108 182 V CB -0.309 31.479 31.823 -0.058 0.000 0.798 182 V HN 0.569 nan 8.190 nan 0.000 0.471 183 K N 0.917 121.234 120.400 -0.138 0.000 2.141 183 K HA 0.119 4.439 4.320 0.000 0.000 0.202 183 K C 2.032 178.599 176.600 -0.055 0.000 1.045 183 K CA 1.120 57.313 56.287 -0.156 0.000 0.971 183 K CB -0.138 32.137 32.500 -0.376 0.000 0.795 183 K HN 0.318 nan 8.250 nan 0.000 0.459 184 A N 1.848 124.677 122.820 0.015 0.000 2.168 184 A HA -0.051 4.269 4.320 0.000 0.000 0.215 184 A C 0.998 178.603 177.584 0.035 0.000 1.152 184 A CA 0.774 52.867 52.037 0.093 0.000 0.716 184 A CB -0.255 18.862 19.000 0.196 0.000 0.794 184 A HN 0.475 nan 8.150 nan 0.000 0.465 185 R N -3.943 116.554 120.500 -0.005 0.000 3.091 185 R HA 0.448 4.788 4.340 0.000 0.000 0.266 185 R C 0.647 176.929 176.300 -0.030 0.000 0.981 185 R CA 0.519 56.610 56.100 -0.014 0.000 0.845 185 R CB -0.779 29.514 30.300 -0.013 0.000 1.498 185 R HN 1.447 nan 8.270 nan 0.000 0.437 186 G N 1.141 109.930 108.800 -0.019 0.000 2.565 186 G HA2 -0.381 3.579 3.960 0.000 0.000 0.295 186 G HA3 -0.381 3.579 3.960 0.000 0.000 0.295 186 G C 0.890 175.783 174.900 -0.011 0.000 1.165 186 G CA 0.628 45.721 45.100 -0.011 0.000 0.977 186 G HN 0.918 nan 8.290 nan 0.000 0.546 187 I N 2.080 122.640 120.570 -0.017 0.000 3.111 187 I HA 0.165 4.335 4.170 0.000 0.000 0.272 187 I C 1.297 177.402 176.117 -0.021 0.000 1.268 187 I CA 1.116 62.406 61.300 -0.017 0.000 1.467 187 I CB -0.294 37.693 38.000 -0.021 0.000 1.087 187 I HN 0.509 nan 8.210 nan 0.000 0.467 188 R N 1.855 122.339 120.500 -0.027 0.000 3.322 188 R HA -0.208 4.132 4.340 0.000 0.000 0.253 188 R C -0.287 175.994 176.300 -0.033 0.000 0.987 188 R CA 0.682 56.765 56.100 -0.028 0.000 0.666 188 R CB -2.176 28.116 30.300 -0.014 0.000 1.072 188 R HN 0.448 nan 8.270 nan 0.000 0.447 189 D N -0.084 120.290 120.400 -0.045 0.000 2.351 189 D HA 0.253 4.893 4.640 0.000 0.000 0.251 189 D C 0.564 176.830 176.300 -0.057 0.000 1.137 189 D CA 0.504 54.478 54.000 -0.044 0.000 0.879 189 D CB 1.061 41.833 40.800 -0.046 0.000 1.181 189 D HN 0.387 nan 8.370 nan 0.000 0.448 190 A N 2.653 125.447 122.820 -0.044 0.000 2.500 190 A HA 0.141 4.461 4.320 0.000 0.000 0.267 190 A C 1.157 178.716 177.584 -0.042 0.000 1.290 190 A CA 0.239 52.247 52.037 -0.049 0.000 0.928 190 A CB 0.045 19.030 19.000 -0.025 0.000 1.066 190 A HN 0.604 nan 8.150 nan 0.000 0.516 191 T N -3.720 110.811 114.554 -0.038 0.000 3.046 191 T HA 0.184 4.534 4.350 0.000 0.000 0.270 191 T C 0.839 175.525 174.700 -0.024 0.000 0.920 191 T CA 0.676 62.761 62.100 -0.025 0.000 0.874 191 T CB -0.698 68.161 68.868 -0.015 0.000 1.214 191 T HN 0.540 nan 8.240 nan 0.000 0.536 192 S N 1.333 117.013 115.700 -0.034 0.000 2.592 192 S HA 0.782 5.252 4.470 0.000 0.000 0.271 192 S C -0.036 174.554 174.600 -0.018 0.000 1.326 192 S CA -0.183 58.001 58.200 -0.027 0.000 1.024 192 S CB 1.131 64.310 63.200 -0.035 0.000 0.921 192 S HN 1.115 nan 8.310 nan 0.000 0.527 193 A N 1.854 124.674 122.820 -0.001 0.000 2.549 193 A HA 0.721 5.041 4.320 0.000 0.000 0.297 193 A C -0.341 177.261 177.584 0.030 0.000 1.061 193 A CA -0.921 51.132 52.037 0.026 0.000 0.690 193 A CB 1.407 20.422 19.000 0.024 0.000 1.287 193 A HN 0.858 nan 8.150 nan 0.000 0.402 194 T N 1.513 116.108 114.554 0.068 0.000 2.859 194 T HA 0.698 5.048 4.350 0.000 0.000 0.281 194 T C -0.289 174.446 174.700 0.057 0.000 1.005 194 T CA -0.315 61.814 62.100 0.049 0.000 1.025 194 T CB 1.501 70.398 68.868 0.047 0.000 0.977 194 T HN 0.601 nan 8.240 nan 0.000 0.458 195 T N 2.839 117.415 114.554 0.035 0.000 2.824 195 T HA 0.714 5.064 4.350 0.000 0.000 0.282 195 T C -0.233 174.489 174.700 0.037 0.000 0.993 195 T CA -0.830 61.290 62.100 0.033 0.000 0.967 195 T CB 1.426 70.302 68.868 0.015 0.000 0.960 195 T HN 0.820 nan 8.240 nan 0.000 0.441 196 T N -0.465 114.117 114.554 0.047 0.000 2.893 196 T HA 0.832 5.182 4.350 0.000 0.000 0.293 196 T C -0.490 174.246 174.700 0.061 0.000 1.027 196 T CA -0.972 61.158 62.100 0.050 0.000 0.988 196 T CB 1.844 70.743 68.868 0.053 0.000 1.043 196 T HN 0.677 nan 8.240 nan 0.000 0.461 197 T N -1.201 113.393 114.554 0.067 0.000 2.933 197 T HA 0.710 5.060 4.350 0.000 0.000 0.305 197 T C -0.892 173.849 174.700 0.069 0.000 1.092 197 T CA -0.775 61.382 62.100 0.095 0.000 1.008 197 T CB 1.792 70.746 68.868 0.144 0.000 1.102 197 T HN 0.555 nan 8.240 nan 0.000 0.469 198 S N 2.494 118.222 115.700 0.047 0.000 2.640 198 S HA 0.562 5.032 4.470 0.000 0.000 0.320 198 S C -0.410 174.181 174.600 -0.015 0.000 1.097 198 S CA -0.785 57.423 58.200 0.015 0.000 1.092 198 S CB 0.244 63.441 63.200 -0.005 0.000 0.988 198 S HN 0.636 nan 8.310 nan 0.000 0.470 199 L N 2.642 123.874 121.223 0.014 0.000 2.322 199 L HA 0.875 5.215 4.340 0.000 0.000 0.279 199 L C 0.666 177.568 176.870 0.054 0.000 1.036 199 L CA -0.674 54.179 54.840 0.022 0.000 0.807 199 L CB 1.591 43.701 42.059 0.085 0.000 1.226 199 L HN 0.700 nan 8.230 nan 0.000 0.433 200 G N 0.085 108.950 108.800 0.109 0.000 2.619 200 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 200 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 200 G C -0.167 174.813 174.900 0.134 0.000 1.334 200 G CA -0.101 45.061 45.100 0.103 0.000 0.934 200 G HN 0.927 nan 8.290 nan 0.000 0.476 201 G N -0.346 108.487 108.800 0.056 0.000 2.578 201 G HA2 -0.248 3.712 3.960 0.000 0.000 0.284 201 G HA3 -0.248 3.712 3.960 0.000 0.000 0.284 201 G C 1.384 176.249 174.900 -0.058 0.000 1.283 201 G CA 0.277 45.376 45.100 -0.002 0.000 0.944 201 G HN 1.299 nan 8.290 nan 0.000 0.558 202 L N -1.009 120.110 121.223 -0.174 0.000 2.123 202 L HA -0.218 4.122 4.340 0.000 0.000 0.217 202 L C 2.924 179.654 176.870 -0.234 0.000 1.081 202 L CA 2.368 57.061 54.840 -0.245 0.000 0.772 202 L CB -0.642 41.194 42.059 -0.372 0.000 0.890 202 L HN 0.465 nan 8.230 nan 0.000 0.437 203 F N 0.113 120.036 119.950 -0.044 0.000 2.250 203 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 203 F C 2.590 178.371 175.800 -0.032 0.000 1.077 203 F CA 1.577 59.544 58.000 -0.055 0.000 1.348 203 F CB -0.442 38.471 39.000 -0.145 0.000 1.040 203 F HN 0.056 nan 8.300 nan 0.000 0.509 204 K N -0.212 120.251 120.400 0.105 0.000 2.190 204 K HA -0.049 4.271 4.320 0.000 0.000 0.202 204 K C 2.393 179.001 176.600 0.013 0.000 1.045 204 K CA 0.967 57.291 56.287 0.061 0.000 0.976 204 K CB -0.048 32.482 32.500 0.050 0.000 0.849 204 K HN 0.219 nan 8.250 nan 0.000 0.468 205 S N 0.027 115.720 115.700 -0.013 0.000 2.336 205 S HA -0.042 4.428 4.470 0.000 0.000 0.216 205 S C 1.190 175.763 174.600 -0.045 0.000 1.032 205 S CA 0.534 58.717 58.200 -0.029 0.000 0.973 205 S CB -0.441 62.738 63.200 -0.034 0.000 0.888 205 S HN 0.166 nan 8.310 nan 0.000 0.455 206 S N 1.344 117.006 115.700 -0.063 0.000 2.498 206 S HA 0.159 4.629 4.470 0.000 0.000 0.281 206 S C 0.898 175.458 174.600 -0.067 0.000 1.265 206 S CA -0.393 57.767 58.200 -0.067 0.000 1.071 206 S CB 0.884 64.031 63.200 -0.088 0.000 0.894 206 S HN 0.483 nan 8.310 nan 0.000 0.491 207 Q N 4.714 124.468 119.800 -0.076 0.000 2.119 207 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 207 Q C 1.807 177.746 176.000 -0.101 0.000 0.972 207 Q CA 2.145 57.867 55.803 -0.135 0.000 0.847 207 Q CB -0.455 28.216 28.738 -0.112 0.000 0.903 207 Q HN 0.896 nan 8.270 nan 0.000 0.433 208 N N -1.261 117.423 118.700 -0.027 0.000 2.058 208 N HA -0.124 4.616 4.740 0.000 0.000 0.191 208 N C 1.456 177.000 175.510 0.057 0.000 1.037 208 N CA 2.289 55.355 53.050 0.027 0.000 0.848 208 N CB -0.584 37.911 38.487 0.014 0.000 1.021 208 N HN 0.210 nan 8.380 nan 0.000 0.422 209 T N 0.338 114.902 114.554 0.016 0.000 2.746 209 T HA -0.107 4.243 4.350 0.000 0.000 0.267 209 T C 1.843 176.647 174.700 0.174 0.000 1.039 209 T CA 1.008 63.129 62.100 0.035 0.000 1.142 209 T CB -0.276 68.509 68.868 -0.139 0.000 0.866 209 T HN 0.282 nan 8.240 nan 0.000 0.444 210 R N 0.164 120.737 120.500 0.121 0.000 2.103 210 R HA -0.141 4.199 4.340 0.000 0.000 0.242 210 R C 2.053 178.524 176.300 0.285 0.000 1.142 210 R CA 1.780 58.000 56.100 0.201 0.000 0.960 210 R CB -0.321 29.990 30.300 0.020 0.000 0.858 210 R HN 0.610 nan 8.270 nan 0.000 0.439 211 H N -0.978 118.183 119.070 0.151 0.000 2.529 211 H HA 0.022 4.578 4.556 0.000 0.000 0.277 211 H C 1.611 177.009 175.328 0.116 0.000 0.999 211 H CA 0.491 56.607 56.048 0.113 0.000 1.256 211 H CB 0.422 30.225 29.762 0.069 0.000 1.402 211 H HN 0.409 nan 8.280 nan 0.000 0.566 212 E N 0.244 120.610 120.200 0.276 0.000 2.076 212 E HA -0.132 4.218 4.350 0.000 0.000 0.190 212 E C 1.470 178.223 176.600 0.255 0.000 0.979 212 E CA 0.556 57.087 56.400 0.219 0.000 0.807 212 E CB 0.074 29.894 29.700 0.200 0.000 0.761 212 E HN 0.335 nan 8.360 nan 0.000 0.454 213 F N 1.619 121.687 119.950 0.196 0.000 2.060 213 F HA -0.131 4.396 4.527 0.000 0.000 0.295 213 F C 1.911 177.761 175.800 0.083 0.000 1.120 213 F CA 1.264 59.350 58.000 0.144 0.000 1.205 213 F CB -0.431 38.653 39.000 0.140 0.000 0.986 213 F HN -0.107 nan 8.300 nan 0.000 0.470 214 L N 0.451 121.688 121.223 0.022 0.000 2.081 214 L HA -0.277 4.063 4.340 0.000 0.000 0.212 214 L C 2.781 179.546 176.870 -0.175 0.000 1.080 214 L CA 1.878 56.635 54.840 -0.138 0.000 0.754 214 L CB -0.845 41.294 42.059 0.133 0.000 0.893 214 L HN 0.223 nan 8.230 nan 0.000 0.433 215 R N 0.527 120.985 120.500 -0.069 0.000 2.096 215 R HA -0.159 4.181 4.340 0.000 0.000 0.235 215 R C 2.050 178.274 176.300 -0.126 0.000 1.127 215 R CA 1.494 57.545 56.100 -0.082 0.000 0.968 215 R CB -0.112 30.179 30.300 -0.016 0.000 0.861 215 R HN 0.351 nan 8.270 nan 0.000 0.440 216 A N 0.597 123.333 122.820 -0.140 0.000 2.178 216 A HA 0.178 4.498 4.320 0.000 0.000 0.211 216 A C 0.807 178.139 177.584 -0.420 0.000 1.157 216 A CA -0.103 51.857 52.037 -0.128 0.000 0.780 216 A CB 0.201 19.234 19.000 0.054 0.000 0.828 216 A HN 0.108 nan 8.150 nan 0.000 0.476 217 V N -0.282 119.323 119.914 -0.514 0.000 3.051 217 V HA 0.323 4.443 4.120 0.000 0.000 0.306 217 V C 0.908 176.704 176.094 -0.496 0.000 1.083 217 V CA 0.075 62.051 62.300 -0.540 0.000 1.104 217 V CB 0.586 32.063 31.823 -0.575 0.000 1.027 217 V HN 0.774 nan 8.190 nan 0.000 0.483 218 R N 2.276 122.556 120.500 -0.366 0.000 2.920 218 R HA -0.144 4.196 4.340 0.000 0.000 0.282 218 R C -0.831 175.308 176.300 -0.268 0.000 0.954 218 R CA 0.343 56.301 56.100 -0.237 0.000 0.659 218 R CB -2.280 27.918 30.300 -0.171 0.000 1.559 218 R HN 0.854 nan 8.270 nan 0.000 0.443 219 H N 3.098 122.166 119.070 -0.004 0.000 2.486 219 H HA 0.121 4.677 4.556 -0.000 0.000 0.239 219 H C -0.074 175.285 175.328 0.051 0.000 1.480 219 H CA -0.530 55.531 56.048 0.020 0.000 1.324 219 H CB 0.312 30.076 29.762 0.003 0.000 1.486 219 H HN 0.327 nan 8.280 nan 0.000 0.544 220 H N 4.212 123.326 119.070 0.074 0.000 3.440 220 H HA -0.075 4.481 4.556 0.000 0.000 0.232 220 H C -0.175 175.182 175.328 0.049 0.000 1.130 220 H CA 0.455 56.530 56.048 0.045 0.000 1.459 220 H CB -0.578 29.197 29.762 0.022 0.000 1.607 220 H HN 0.675 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.718 118.700 0.030 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.084 53.050 0.058 0.000 0.885 221 N CB 0.000 38.544 38.487 0.096 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667