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 1exc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKPLILASQ SPRRKELLDL LQLPYSIIVS EVEEKLNRNF SPEENVQWLA DATA SEQUENCE KQKAKAVADL HPHAIVIGAD TMVcLDGEcL GKPQDQEEAA SMLRRLSGRS DATA SEQUENCE HSVITAVSIQ AENHSETFYD KTEVAFWSLS EEEIWTYIET KEPMDKAGAY DATA SEQUENCE GIQGRGALFV KKIDGDYYSV MGLPISKTMR ALRHF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 T N 1.726 116.310 114.554 0.051 0.000 3.087 2 T HA 0.461 4.814 4.350 0.005 0.000 0.283 2 T C -0.559 174.180 174.700 0.065 0.000 0.956 2 T CA 0.215 62.348 62.100 0.054 0.000 0.894 2 T CB 0.228 69.127 68.868 0.052 0.000 1.160 2 T HN 0.594 nan 8.240 nan 0.000 0.532 3 K N 2.609 123.045 120.400 0.060 0.000 2.221 3 K HA 0.550 4.872 4.320 0.005 0.000 0.258 3 K C -2.876 173.737 176.600 0.022 0.000 0.944 3 K CA -2.050 54.265 56.287 0.046 0.000 0.823 3 K CB 1.780 34.306 32.500 0.044 0.000 1.113 3 K HN 0.056 nan 8.250 nan 0.000 0.431 4 P HA 0.071 nan 4.420 nan 0.000 0.275 4 P C -1.168 176.109 177.300 -0.039 0.000 1.228 4 P CA -0.671 62.424 63.100 -0.008 0.000 0.786 4 P CB 0.465 32.163 31.700 -0.003 0.000 0.927 5 L N 3.887 125.111 121.223 0.002 0.000 2.295 5 L HA 0.528 4.871 4.340 0.005 0.000 0.285 5 L C -0.986 175.906 176.870 0.037 0.000 1.035 5 L CA -0.280 54.556 54.840 -0.005 0.000 0.806 5 L CB 0.254 42.316 42.059 0.004 0.000 1.214 5 L HN 0.252 nan 8.230 nan 0.000 0.426 6 I N 5.704 126.260 120.570 -0.023 0.000 2.545 6 I HA 0.352 4.525 4.170 0.005 0.000 0.292 6 I C -0.912 175.189 176.117 -0.027 0.000 1.040 6 I CA -0.691 60.615 61.300 0.009 0.000 1.068 6 I CB 2.098 40.069 38.000 -0.049 0.000 1.251 6 I HN 0.483 nan 8.210 nan 0.000 0.424 7 L N 5.626 126.873 121.223 0.041 0.000 2.262 7 L HA 0.577 4.920 4.340 0.005 0.000 0.288 7 L C 0.422 177.289 176.870 -0.006 0.000 1.035 7 L CA -0.411 54.411 54.840 -0.029 0.000 0.820 7 L CB 1.328 43.384 42.059 -0.005 0.000 1.204 7 L HN 0.816 nan 8.230 nan 0.000 0.424 8 A N 3.899 126.694 122.820 -0.041 0.000 3.168 8 A HA 0.444 4.767 4.320 0.005 0.000 0.260 8 A C 0.041 177.604 177.584 -0.035 0.000 1.598 8 A CA -0.029 51.989 52.037 -0.031 0.000 1.285 8 A CB -0.098 18.876 19.000 -0.043 0.000 1.149 8 A HN 0.578 nan 8.150 nan 0.000 0.630 9 S N -0.520 115.168 115.700 -0.019 0.000 2.556 9 S HA 0.428 4.901 4.470 0.005 0.000 0.271 9 S C 0.171 174.769 174.600 -0.004 0.000 1.135 9 S CA -0.354 57.834 58.200 -0.021 0.000 0.858 9 S CB 1.863 65.044 63.200 -0.032 0.000 1.114 9 S HN 0.491 nan 8.310 nan 0.000 0.468 10 Q N 1.667 121.463 119.800 -0.008 0.000 2.356 10 Q HA 0.341 4.684 4.340 0.005 0.000 0.205 10 Q C 0.263 176.263 176.000 -0.001 0.000 0.901 10 Q CA 0.230 56.032 55.803 -0.002 0.000 0.938 10 Q CB 0.369 29.104 28.738 -0.006 0.000 1.081 10 Q HN 0.569 nan 8.270 nan 0.000 0.517 11 S N 1.634 117.331 115.700 -0.005 0.000 2.481 11 S HA 0.092 4.565 4.470 0.005 0.000 0.282 11 S C -1.650 172.954 174.600 0.008 0.000 1.243 11 S CA -1.202 56.995 58.200 -0.004 0.000 1.078 11 S CB 0.668 63.860 63.200 -0.013 0.000 0.916 11 S HN 0.271 nan 8.310 nan 0.000 0.495 12 P HA -0.045 nan 4.420 nan 0.000 0.223 12 P C 0.937 178.252 177.300 0.026 0.000 1.151 12 P CA 0.690 63.803 63.100 0.021 0.000 0.787 12 P CB 0.196 31.908 31.700 0.020 0.000 0.788 13 R N 0.054 120.566 120.500 0.020 0.000 2.093 13 R HA 0.085 4.427 4.340 0.005 0.000 0.224 13 R C 2.573 178.883 176.300 0.018 0.000 1.101 13 R CA 0.749 56.865 56.100 0.027 0.000 0.979 13 R CB -0.256 30.056 30.300 0.020 0.000 0.877 13 R HN 0.185 nan 8.270 nan 0.000 0.441 14 R N 0.662 121.163 120.500 0.002 0.000 2.189 14 R HA -0.037 4.306 4.340 0.005 0.000 0.218 14 R C 2.164 178.455 176.300 -0.015 0.000 1.074 14 R CA 0.640 56.729 56.100 -0.017 0.000 0.991 14 R CB -0.033 30.248 30.300 -0.033 0.000 0.883 14 R HN 0.029 nan 8.270 nan 0.000 0.457 15 K N 1.485 121.899 120.400 0.023 0.000 2.076 15 K HA -0.138 4.184 4.320 0.005 0.000 0.204 15 K C 1.756 178.397 176.600 0.070 0.000 1.051 15 K CA 1.338 57.670 56.287 0.075 0.000 0.949 15 K CB 0.189 32.741 32.500 0.086 0.000 0.726 15 K HN -0.044 nan 8.250 nan 0.000 0.443 16 E N 0.900 121.125 120.200 0.042 0.000 2.110 16 E HA -0.090 4.263 4.350 0.005 0.000 0.193 16 E C 2.099 178.700 176.600 0.001 0.000 0.988 16 E CA 1.062 57.482 56.400 0.033 0.000 0.804 16 E CB -0.110 29.613 29.700 0.040 0.000 0.745 16 E HN 0.279 nan 8.360 nan 0.000 0.458 17 L N -0.310 120.899 121.223 -0.023 0.000 2.109 17 L HA -0.090 4.253 4.340 0.005 0.000 0.207 17 L C 2.315 179.125 176.870 -0.100 0.000 1.086 17 L CA 0.411 55.198 54.840 -0.088 0.000 0.760 17 L CB -0.341 41.671 42.059 -0.079 0.000 0.910 17 L HN 0.243 nan 8.230 nan 0.000 0.437 18 L N 0.039 121.206 121.223 -0.093 0.000 2.093 18 L HA -0.201 4.141 4.340 0.005 0.000 0.208 18 L C 2.002 178.824 176.870 -0.081 0.000 1.085 18 L CA 1.738 56.473 54.840 -0.175 0.000 0.755 18 L CB -0.630 41.215 42.059 -0.357 0.000 0.904 18 L HN 0.198 nan 8.230 nan 0.000 0.435 19 D N -0.400 120.030 120.400 0.050 0.000 2.228 19 D HA -0.210 4.432 4.640 0.005 0.000 0.203 19 D C 2.212 178.529 176.300 0.028 0.000 0.988 19 D CA 1.189 55.255 54.000 0.110 0.000 0.864 19 D CB -0.216 40.639 40.800 0.092 0.000 0.928 19 D HN 0.361 nan 8.370 nan 0.000 0.469 20 L N 0.257 121.463 121.223 -0.028 0.000 2.551 20 L HA -0.112 4.231 4.340 0.005 0.000 0.230 20 L C 2.022 178.865 176.870 -0.045 0.000 1.163 20 L CA 0.312 55.120 54.840 -0.053 0.000 0.826 20 L CB -0.177 41.814 42.059 -0.113 0.000 0.943 20 L HN 0.064 nan 8.230 nan 0.000 0.452 21 L N -1.170 120.030 121.223 -0.040 0.000 2.509 21 L HA 0.005 4.347 4.340 0.005 0.000 0.222 21 L C 0.837 177.703 176.870 -0.006 0.000 1.123 21 L CA 0.056 54.874 54.840 -0.038 0.000 0.856 21 L CB -0.241 41.778 42.059 -0.068 0.000 0.985 21 L HN 0.330 nan 8.230 nan 0.000 0.456 22 Q N 0.500 120.311 119.800 0.018 0.000 2.457 22 Q HA -0.198 4.145 4.340 0.005 0.000 0.283 22 Q C -0.451 175.574 176.000 0.040 0.000 1.234 22 Q CA 0.619 56.440 55.803 0.030 0.000 0.877 22 Q CB -1.789 26.955 28.738 0.011 0.000 1.250 22 Q HN 0.481 nan 8.270 nan 0.000 0.481 23 L N 1.461 122.726 121.223 0.070 0.000 2.333 23 L HA 0.517 4.860 4.340 0.005 0.000 0.280 23 L C -1.622 175.352 176.870 0.173 0.000 1.004 23 L CA -2.137 52.751 54.840 0.081 0.000 0.820 23 L CB 1.275 43.358 42.059 0.041 0.000 1.247 23 L HN -0.076 nan 8.230 nan 0.000 0.416 24 P HA 0.138 nan 4.420 nan 0.000 0.268 24 P C -1.524 175.880 177.300 0.173 0.000 1.205 24 P CA 0.296 63.442 63.100 0.076 0.000 0.771 24 P CB 0.717 32.430 31.700 0.021 0.000 0.858 25 Y N -1.483 118.794 120.300 -0.038 0.000 2.814 25 Y HA 0.574 5.127 4.550 0.006 0.000 0.348 25 Y C -1.499 174.371 175.900 -0.051 0.000 1.245 25 Y CA -1.101 56.969 58.100 -0.050 0.000 1.086 25 Y CB 0.207 38.632 38.460 -0.059 0.000 1.373 25 Y HN 0.541 nan 8.280 nan 0.000 0.451 26 S N 0.850 116.556 115.700 0.010 0.000 2.595 26 S HA 0.820 5.293 4.470 0.005 0.000 0.281 26 S C -1.415 173.217 174.600 0.053 0.000 1.117 26 S CA -0.892 57.241 58.200 -0.110 0.000 0.873 26 S CB 2.057 65.200 63.200 -0.095 0.000 1.108 26 S HN 0.752 nan 8.310 nan 0.000 0.477 27 I N 1.573 122.138 120.570 -0.007 0.000 2.354 27 I HA 0.460 4.633 4.170 0.005 0.000 0.292 27 I C -0.793 175.325 176.117 0.002 0.000 0.989 27 I CA -0.673 60.652 61.300 0.042 0.000 1.188 27 I CB 1.155 39.180 38.000 0.041 0.000 1.342 27 I HN 0.515 nan 8.210 nan 0.000 0.457 28 I N 6.147 126.722 120.570 0.007 0.000 2.474 28 I HA 0.274 4.447 4.170 0.005 0.000 0.294 28 I C -0.182 175.943 176.117 0.013 0.000 1.005 28 I CA -1.063 60.239 61.300 0.004 0.000 1.113 28 I CB 2.374 40.378 38.000 0.006 0.000 1.289 28 I HN 0.159 nan 8.210 nan 0.000 0.436 29 V N 4.968 124.892 119.914 0.016 0.000 2.409 29 V HA -0.002 4.121 4.120 0.005 0.000 0.270 29 V C 0.580 176.681 176.094 0.013 0.000 1.019 29 V CA 0.464 62.771 62.300 0.012 0.000 1.066 29 V CB 0.561 32.391 31.823 0.012 0.000 1.021 29 V HN 0.751 nan 8.190 nan 0.000 0.476 30 S N 4.515 120.215 115.700 0.001 0.000 2.525 30 S HA 0.537 5.010 4.470 0.005 0.000 0.290 30 S C -0.419 174.174 174.600 -0.011 0.000 1.152 30 S CA -0.722 57.473 58.200 -0.007 0.000 1.072 30 S CB 1.065 64.251 63.200 -0.023 0.000 1.027 30 S HN 0.804 nan 8.310 nan 0.000 0.500 31 E N 2.359 122.552 120.200 -0.012 0.000 2.186 31 E HA 0.577 4.930 4.350 0.005 0.000 0.255 31 E C -1.403 175.187 176.600 -0.016 0.000 0.881 31 E CA -0.380 56.014 56.400 -0.010 0.000 0.752 31 E CB 1.650 31.349 29.700 -0.003 0.000 1.176 31 E HN 0.345 nan 8.360 nan 0.000 0.421 32 V N 2.013 121.915 119.914 -0.019 0.000 2.971 32 V HA 0.350 4.473 4.120 0.005 0.000 0.309 32 V C -0.624 175.471 176.094 0.000 0.000 1.130 32 V CA -1.105 61.182 62.300 -0.022 0.000 0.964 32 V CB 2.418 34.204 31.823 -0.061 0.000 1.029 32 V HN 0.483 nan 8.190 nan 0.000 0.427 33 E N 1.962 122.177 120.200 0.025 0.000 2.152 33 E HA 0.156 4.509 4.350 0.005 0.000 0.285 33 E C 0.574 177.223 176.600 0.081 0.000 1.043 33 E CA 0.113 56.543 56.400 0.051 0.000 0.839 33 E CB 0.833 30.572 29.700 0.065 0.000 1.069 33 E HN 0.610 nan 8.360 nan 0.000 0.399 34 E N 4.176 124.414 120.200 0.064 0.000 2.352 34 E HA -0.074 4.279 4.350 0.005 0.000 0.197 34 E C -0.606 176.060 176.600 0.110 0.000 1.224 34 E CA 0.142 56.591 56.400 0.082 0.000 1.118 34 E CB -0.089 29.638 29.700 0.044 0.000 1.198 34 E HN 0.366 nan 8.360 nan 0.000 0.454 35 K N 1.150 121.631 120.400 0.135 0.000 2.338 35 K HA 0.091 4.413 4.320 0.005 0.000 0.290 35 K C -0.376 176.305 176.600 0.135 0.000 1.069 35 K CA -0.256 56.098 56.287 0.111 0.000 0.941 35 K CB 0.179 32.736 32.500 0.095 0.000 1.023 35 K HN -0.002 nan 8.250 nan 0.000 0.477 36 L N 1.057 122.331 121.223 0.085 0.000 2.287 36 L HA 0.371 4.714 4.340 0.005 0.000 0.287 36 L C 0.012 176.890 176.870 0.012 0.000 1.022 36 L CA -0.855 54.022 54.840 0.061 0.000 0.814 36 L CB 0.704 42.815 42.059 0.086 0.000 1.217 36 L HN 0.376 nan 8.230 nan 0.000 0.420 37 N N 2.616 121.310 118.700 -0.011 0.000 2.452 37 N HA 0.031 4.774 4.740 0.005 0.000 0.266 37 N C 0.871 176.370 175.510 -0.018 0.000 1.209 37 N CA 0.121 53.168 53.050 -0.005 0.000 0.929 37 N CB 1.007 39.528 38.487 0.058 0.000 1.063 37 N HN 0.823 nan 8.380 nan 0.000 0.472 38 R N 3.536 123.989 120.500 -0.079 0.000 2.237 38 R HA -0.093 4.250 4.340 0.005 0.000 0.219 38 R C 0.684 176.887 176.300 -0.161 0.000 1.080 38 R CA 0.961 57.008 56.100 -0.087 0.000 0.995 38 R CB 0.114 30.368 30.300 -0.077 0.000 0.875 38 R HN 0.574 nan 8.270 nan 0.000 0.462 39 N N -0.759 117.745 118.700 -0.327 0.000 2.309 39 N HA -0.064 4.679 4.740 0.005 0.000 0.182 39 N C -0.437 174.770 175.510 -0.505 0.000 1.018 39 N CA 0.827 53.581 53.050 -0.494 0.000 0.876 39 N CB 0.071 38.093 38.487 -0.774 0.000 0.972 39 N HN -0.013 nan 8.380 nan 0.000 0.434 40 F N -0.190 119.706 119.950 -0.091 0.000 2.378 40 F HA 0.338 4.865 4.527 0.000 0.000 0.325 40 F C 1.186 176.947 175.800 -0.065 0.000 1.097 40 F CA -1.486 56.464 58.000 -0.084 0.000 1.079 40 F CB 0.568 39.496 39.000 -0.119 0.000 1.240 40 F HN -0.202 nan 8.300 nan 0.000 0.519 41 S N 1.043 116.844 115.700 0.169 0.000 2.603 41 S HA 0.308 4.780 4.470 0.005 0.000 0.268 41 S C -2.121 172.495 174.600 0.026 0.000 1.317 41 S CA -1.009 57.228 58.200 0.062 0.000 1.012 41 S CB 1.437 64.660 63.200 0.038 0.000 0.926 41 S HN 0.333 nan 8.310 nan 0.000 0.539 42 P HA -0.193 nan 4.420 nan 0.000 0.213 42 P C 1.581 178.813 177.300 -0.113 0.000 1.170 42 P CA 1.579 64.649 63.100 -0.049 0.000 0.902 42 P CB -0.075 31.589 31.700 -0.060 0.000 0.789 43 E N 0.349 120.422 120.200 -0.212 0.000 2.171 43 E HA -0.235 4.118 4.350 0.005 0.000 0.197 43 E C 1.744 178.220 176.600 -0.207 0.000 0.997 43 E CA 1.463 57.602 56.400 -0.435 0.000 0.810 43 E CB -1.082 28.255 29.700 -0.605 0.000 0.738 43 E HN 0.464 nan 8.360 nan 0.000 0.467 44 E N 0.822 120.981 120.200 -0.069 0.000 2.016 44 E HA -0.070 4.283 4.350 0.005 0.000 0.190 44 E C 2.054 178.662 176.600 0.014 0.000 0.985 44 E CA 0.635 57.026 56.400 -0.014 0.000 0.802 44 E CB -0.090 29.604 29.700 -0.010 0.000 0.762 44 E HN 0.231 nan 8.360 nan 0.000 0.448 45 N N 1.056 119.773 118.700 0.028 0.000 2.094 45 N HA -0.162 4.581 4.740 0.005 0.000 0.191 45 N C 1.987 177.583 175.510 0.143 0.000 1.023 45 N CA 0.818 53.927 53.050 0.099 0.000 0.857 45 N CB -0.579 37.960 38.487 0.086 0.000 1.013 45 N HN 0.012 nan 8.380 nan 0.000 0.426 46 V N 1.783 121.724 119.914 0.045 0.000 2.261 46 V HA -0.266 3.856 4.120 0.005 0.000 0.246 46 V C 2.262 178.372 176.094 0.026 0.000 1.047 46 V CA 1.781 64.093 62.300 0.020 0.000 1.015 46 V CB -0.374 31.425 31.823 -0.039 0.000 0.642 46 V HN 0.315 nan 8.190 nan 0.000 0.446 47 Q N -1.671 118.148 119.800 0.032 0.000 2.112 47 Q HA -0.311 4.031 4.340 0.005 0.000 0.206 47 Q C 1.946 177.963 176.000 0.027 0.000 0.987 47 Q CA 2.528 58.353 55.803 0.036 0.000 0.858 47 Q CB -0.364 28.428 28.738 0.091 0.000 0.905 47 Q HN 0.854 nan 8.270 nan 0.000 0.420 48 W N 1.024 122.273 121.300 -0.085 0.000 2.363 48 W HA -0.160 4.497 4.660 -0.005 0.000 0.296 48 W C 1.524 177.999 176.519 -0.074 0.000 1.212 48 W CA 1.214 58.501 57.345 -0.097 0.000 1.260 48 W CB -0.123 29.251 29.460 -0.143 0.000 1.131 48 W HN 0.051 nan 8.180 nan 0.000 0.530 49 L N -0.139 121.058 121.223 -0.043 0.000 2.072 49 L HA -0.120 4.222 4.340 0.005 0.000 0.205 49 L C 2.681 179.410 176.870 -0.235 0.000 1.079 49 L CA 1.202 55.933 54.840 -0.182 0.000 0.752 49 L CB -1.480 40.579 42.059 0.000 0.000 0.906 49 L HN 0.039 nan 8.230 nan 0.000 0.436 50 A N 0.324 123.045 122.820 -0.165 0.000 1.883 50 A HA -0.288 4.035 4.320 0.005 0.000 0.217 50 A C 2.331 179.783 177.584 -0.219 0.000 1.186 50 A CA 2.089 54.023 52.037 -0.172 0.000 0.624 50 A CB -0.495 18.408 19.000 -0.162 0.000 0.822 50 A HN 0.271 nan 8.150 nan 0.000 0.444 51 K N -1.077 119.171 120.400 -0.254 0.000 2.211 51 K HA -0.159 4.163 4.320 0.005 0.000 0.204 51 K C 2.253 178.641 176.600 -0.355 0.000 1.047 51 K CA 1.382 57.504 56.287 -0.275 0.000 0.935 51 K CB -0.031 32.311 32.500 -0.264 0.000 0.728 51 K HN 0.470 nan 8.250 nan 0.000 0.452 52 Q N 0.262 119.758 119.800 -0.505 0.000 2.123 52 Q HA -0.071 4.272 4.340 0.005 0.000 0.196 52 Q C 1.793 177.625 176.000 -0.280 0.000 0.958 52 Q CA 1.168 56.675 55.803 -0.493 0.000 0.841 52 Q CB 0.086 28.383 28.738 -0.736 0.000 0.915 52 Q HN 0.288 nan 8.270 nan 0.000 0.455 53 K N 0.890 121.149 120.400 -0.234 0.000 1.991 53 K HA -0.132 4.191 4.320 0.005 0.000 0.212 53 K C 2.170 178.696 176.600 -0.124 0.000 1.049 53 K CA 1.453 57.651 56.287 -0.150 0.000 0.932 53 K CB -0.296 32.128 32.500 -0.127 0.000 0.717 53 K HN 0.120 nan 8.250 nan 0.000 0.441 54 A N 1.826 124.564 122.820 -0.137 0.000 1.865 54 A HA -0.248 4.075 4.320 0.005 0.000 0.217 54 A C 2.081 179.612 177.584 -0.089 0.000 1.191 54 A CA 1.922 53.892 52.037 -0.111 0.000 0.623 54 A CB -0.487 18.437 19.000 -0.127 0.000 0.826 54 A HN 0.220 nan 8.150 nan 0.000 0.444 55 K N -0.611 119.723 120.400 -0.110 0.000 2.152 55 K HA -0.076 4.246 4.320 0.005 0.000 0.206 55 K C 2.172 178.731 176.600 -0.067 0.000 1.048 55 K CA 1.058 57.294 56.287 -0.085 0.000 0.933 55 K CB -0.294 32.140 32.500 -0.111 0.000 0.721 55 K HN 0.464 nan 8.250 nan 0.000 0.447 56 A N 0.241 123.013 122.820 -0.079 0.000 1.877 56 A HA -0.138 4.185 4.320 0.005 0.000 0.216 56 A C 2.195 179.762 177.584 -0.028 0.000 1.186 56 A CA 1.710 53.714 52.037 -0.056 0.000 0.620 56 A CB -0.515 18.449 19.000 -0.059 0.000 0.822 56 A HN 0.122 nan 8.150 nan 0.000 0.443 57 V N -0.421 119.488 119.914 -0.009 0.000 2.488 57 V HA -0.108 4.015 4.120 0.005 0.000 0.246 57 V C 2.985 179.118 176.094 0.065 0.000 1.046 57 V CA 1.525 63.858 62.300 0.055 0.000 1.053 57 V CB -1.190 30.673 31.823 0.066 0.000 0.679 57 V HN 0.588 nan 8.190 nan 0.000 0.458 58 A N -0.011 122.820 122.820 0.018 0.000 1.940 58 A HA -0.274 4.049 4.320 0.005 0.000 0.219 58 A C 1.978 179.566 177.584 0.006 0.000 1.176 58 A CA 2.060 54.109 52.037 0.020 0.000 0.631 58 A CB -0.641 18.358 19.000 -0.002 0.000 0.814 58 A HN 0.500 nan 8.150 nan 0.000 0.446 59 D N -0.111 120.277 120.400 -0.021 0.000 2.149 59 D HA -0.122 4.520 4.640 0.005 0.000 0.198 59 D C 1.851 178.105 176.300 -0.077 0.000 0.990 59 D CA 1.136 55.115 54.000 -0.036 0.000 0.839 59 D CB -0.179 40.597 40.800 -0.040 0.000 0.948 59 D HN 0.491 nan 8.370 nan 0.000 0.460 60 L N -0.677 120.454 121.223 -0.152 0.000 2.162 60 L HA -0.028 4.315 4.340 0.005 0.000 0.205 60 L C 0.686 177.240 176.870 -0.526 0.000 1.086 60 L CA 0.786 55.407 54.840 -0.365 0.000 0.778 60 L CB 0.009 41.763 42.059 -0.510 0.000 0.928 60 L HN 0.098 nan 8.230 nan 0.000 0.446 61 H N 0.018 119.129 119.070 0.068 0.000 2.355 61 H HA 0.198 4.756 4.556 0.004 0.000 0.232 61 H C -1.656 173.731 175.328 0.098 0.000 1.422 61 H CA -1.776 54.356 56.048 0.140 0.000 1.261 61 H CB 0.258 30.071 29.762 0.085 0.000 1.595 61 H HN 0.100 nan 8.280 nan 0.000 0.529 62 P HA -0.225 nan 4.420 nan 0.000 0.220 62 P C 1.228 178.611 177.300 0.138 0.000 1.144 62 P CA 1.405 64.578 63.100 0.122 0.000 0.800 62 P CB 0.065 31.822 31.700 0.095 0.000 0.772 63 H N -1.079 118.034 119.070 0.073 0.000 2.548 63 H HA 0.462 5.021 4.556 0.006 0.000 0.265 63 H C 0.601 175.971 175.328 0.071 0.000 0.969 63 H CA -0.006 56.082 56.048 0.066 0.000 1.155 63 H CB -0.378 29.420 29.762 0.060 0.000 1.394 63 H HN 0.006 nan 8.280 nan 0.000 0.570 64 A N 1.337 123.857 122.820 -0.500 0.000 2.261 64 A HA 0.598 4.920 4.320 0.005 0.000 0.323 64 A C -0.157 177.354 177.584 -0.122 0.000 1.107 64 A CA -0.811 51.004 52.037 -0.370 0.000 0.883 64 A CB 0.802 19.542 19.000 -0.433 0.000 1.251 64 A HN 0.254 nan 8.150 nan 0.000 0.502 65 I N 1.053 121.567 120.570 -0.092 0.000 2.312 65 I HA 0.345 4.518 4.170 0.005 0.000 0.290 65 I C -0.956 175.092 176.117 -0.116 0.000 1.008 65 I CA -0.495 60.765 61.300 -0.067 0.000 1.226 65 I CB 1.453 39.411 38.000 -0.069 0.000 1.371 65 I HN 0.194 nan 8.210 nan 0.000 0.468 66 V N 7.623 127.469 119.914 -0.114 0.000 2.417 66 V HA 0.446 4.569 4.120 0.005 0.000 0.291 66 V C 0.136 176.134 176.094 -0.161 0.000 1.024 66 V CA -0.520 61.711 62.300 -0.116 0.000 0.861 66 V CB 1.921 33.703 31.823 -0.068 0.000 0.985 66 V HN 0.489 nan 8.190 nan 0.000 0.436 67 I N 3.873 124.340 120.570 -0.171 0.000 2.359 67 I HA 0.727 4.900 4.170 0.005 0.000 0.294 67 I C 0.702 176.726 176.117 -0.155 0.000 0.987 67 I CA -0.037 61.146 61.300 -0.194 0.000 1.225 67 I CB 1.716 39.584 38.000 -0.221 0.000 1.366 67 I HN 0.743 nan 8.210 nan 0.000 0.466 68 G N 4.139 112.841 108.800 -0.164 0.000 2.638 68 G HA2 0.812 4.775 3.960 0.005 0.000 0.302 68 G HA3 0.812 4.775 3.960 0.005 0.000 0.302 68 G C -1.608 173.196 174.900 -0.161 0.000 1.365 68 G CA -0.479 44.534 45.100 -0.145 0.000 0.987 68 G HN 0.810 nan 8.290 nan 0.000 0.495 69 A N 1.156 123.895 122.820 -0.134 0.000 2.594 69 A HA 0.896 5.219 4.320 0.005 0.000 0.291 69 A C -1.740 175.787 177.584 -0.095 0.000 1.105 69 A CA -0.629 51.330 52.037 -0.130 0.000 0.694 69 A CB 2.451 21.378 19.000 -0.120 0.000 1.291 69 A HN 0.714 nan 8.150 nan 0.000 0.410 70 D N 0.077 120.429 120.400 -0.080 0.000 2.886 70 D HA 0.498 5.141 4.640 0.005 0.000 0.216 70 D C -1.413 174.865 176.300 -0.037 0.000 1.256 70 D CA 0.085 54.052 54.000 -0.055 0.000 0.844 70 D CB 2.191 42.961 40.800 -0.051 0.000 1.669 70 D HN 0.416 nan 8.370 nan 0.000 0.513 71 T N 3.079 117.615 114.554 -0.031 0.000 2.856 71 T HA 0.602 4.955 4.350 0.005 0.000 0.283 71 T C 0.043 174.731 174.700 -0.020 0.000 1.008 71 T CA -0.470 61.617 62.100 -0.021 0.000 0.997 71 T CB 1.569 70.421 68.868 -0.027 0.000 0.992 71 T HN 0.321 nan 8.240 nan 0.000 0.454 72 M N 1.982 121.576 119.600 -0.009 0.000 2.518 72 M HA 0.527 5.009 4.480 0.005 0.000 0.300 72 M C -1.248 175.066 176.300 0.024 0.000 1.175 72 M CA -0.961 54.336 55.300 -0.004 0.000 0.890 72 M CB 2.699 35.293 32.600 -0.010 0.000 1.710 72 M HN 0.240 nan 8.290 nan 0.000 0.453 73 V N 2.128 122.058 119.914 0.027 0.000 2.275 73 V HA 0.319 4.442 4.120 0.005 0.000 0.272 73 V C -0.931 175.195 176.094 0.052 0.000 1.028 73 V CA -0.548 61.807 62.300 0.090 0.000 0.810 73 V CB 0.661 32.515 31.823 0.053 0.000 1.043 73 V HN 0.912 nan 8.190 nan 0.000 0.453 74 c N 5.796 124.446 118.600 0.082 0.000 2.382 74 c HA 0.729 5.302 4.570 0.005 0.000 0.327 74 c C -0.119 174.003 174.090 0.053 0.000 1.250 74 c CA -0.810 55.540 56.329 0.035 0.000 1.707 74 c CB 1.109 43.627 42.510 0.013 0.000 2.272 74 c HN 0.711 nan 8.230 nan 0.000 0.506 75 L N 3.845 125.070 121.223 0.003 0.000 2.372 75 L HA 0.478 4.821 4.340 0.005 0.000 0.273 75 L C -0.387 176.475 176.870 -0.013 0.000 0.989 75 L CA 0.663 55.501 54.840 -0.004 0.000 0.841 75 L CB 0.406 42.427 42.059 -0.064 0.000 1.225 75 L HN 0.777 nan 8.230 nan 0.000 0.414 76 D N 4.311 124.709 120.400 -0.005 0.000 2.746 76 D HA -0.179 4.464 4.640 0.005 0.000 0.236 76 D C 1.096 177.390 176.300 -0.011 0.000 1.129 76 D CA 1.471 55.465 54.000 -0.009 0.000 0.691 76 D CB -1.192 39.598 40.800 -0.016 0.000 1.077 76 D HN 1.213 nan 8.370 nan 0.000 0.432 77 G N -0.604 108.192 108.800 -0.008 0.000 2.189 77 G HA2 -0.359 3.604 3.960 0.005 0.000 0.267 77 G HA3 -0.359 3.604 3.960 0.005 0.000 0.267 77 G C 0.078 174.969 174.900 -0.015 0.000 0.975 77 G CA 0.697 45.790 45.100 -0.011 0.000 0.644 77 G HN 0.534 nan 8.290 nan 0.000 0.537 78 E N 0.031 120.220 120.200 -0.017 0.000 2.183 78 E HA 0.560 4.913 4.350 0.005 0.000 0.271 78 E C -0.514 176.073 176.600 -0.022 0.000 0.919 78 E CA -0.471 55.916 56.400 -0.022 0.000 0.781 78 E CB 1.339 31.023 29.700 -0.027 0.000 1.140 78 E HN 0.228 nan 8.360 nan 0.000 0.402 79 c N 4.697 123.284 118.600 -0.022 0.000 2.417 79 c HA 0.521 5.094 4.570 0.005 0.000 0.324 79 c C 0.113 174.186 174.090 -0.029 0.000 1.240 79 c CA -0.876 55.441 56.329 -0.021 0.000 1.632 79 c CB 0.158 42.660 42.510 -0.014 0.000 2.241 79 c HN 0.575 nan 8.230 nan 0.000 0.499 80 L N 3.164 124.364 121.223 -0.038 0.000 2.265 80 L HA 0.568 4.911 4.340 0.005 0.000 0.288 80 L C 0.925 177.773 176.870 -0.037 0.000 1.058 80 L CA 0.228 55.041 54.840 -0.045 0.000 0.809 80 L CB 0.513 42.532 42.059 -0.067 0.000 1.179 80 L HN 0.941 nan 8.230 nan 0.000 0.429 81 G N 3.017 111.798 108.800 -0.032 0.000 2.630 81 G HA2 0.355 4.318 3.960 0.005 0.000 0.223 81 G HA3 0.355 4.318 3.960 0.005 0.000 0.223 81 G C -0.501 174.377 174.900 -0.036 0.000 1.434 81 G CA -0.698 44.385 45.100 -0.028 0.000 1.057 81 G HN 0.518 nan 8.290 nan 0.000 0.570 82 K N 1.224 121.605 120.400 -0.032 0.000 2.227 82 K HA 0.334 4.657 4.320 0.005 0.000 0.280 82 K C -2.409 174.171 176.600 -0.034 0.000 1.041 82 K CA -1.164 55.101 56.287 -0.037 0.000 0.905 82 K CB 1.420 33.900 32.500 -0.033 0.000 1.068 82 K HN 0.141 nan 8.250 nan 0.000 0.470 83 P HA -0.095 nan 4.420 nan 0.000 0.265 83 P C -0.011 177.273 177.300 -0.026 0.000 1.193 83 P CA -0.021 63.056 63.100 -0.039 0.000 0.765 83 P CB 0.468 32.135 31.700 -0.056 0.000 0.823 84 Q N 1.993 121.783 119.800 -0.016 0.000 2.408 84 Q HA -0.088 4.255 4.340 0.005 0.000 0.214 84 Q C -0.638 175.360 176.000 -0.004 0.000 0.957 84 Q CA 0.072 55.870 55.803 -0.008 0.000 0.965 84 Q CB -0.615 28.121 28.738 -0.003 0.000 0.991 84 Q HN 0.402 nan 8.270 nan 0.000 0.505 85 D N 0.568 120.963 120.400 -0.010 0.000 2.823 85 D HA -0.118 4.525 4.640 0.005 0.000 0.248 85 D C -0.522 175.787 176.300 0.016 0.000 1.076 85 D CA 0.715 54.713 54.000 -0.002 0.000 0.760 85 D CB -1.053 39.749 40.800 0.003 0.000 1.065 85 D HN 0.630 nan 8.370 nan 0.000 0.432 86 Q N -0.518 119.290 119.800 0.014 0.000 2.922 86 Q HA 0.263 4.606 4.340 0.005 0.000 0.392 86 Q C 0.790 176.818 176.000 0.047 0.000 0.689 86 Q CA -0.811 55.020 55.803 0.047 0.000 0.905 86 Q CB 0.547 29.309 28.738 0.041 0.000 1.222 86 Q HN 0.095 nan 8.270 nan 0.000 0.432 87 E N 0.610 120.861 120.200 0.084 0.000 2.511 87 E HA -0.113 4.240 4.350 0.005 0.000 0.196 87 E C 0.859 177.438 176.600 -0.035 0.000 1.066 87 E CA 0.249 56.695 56.400 0.076 0.000 0.871 87 E CB 0.382 30.193 29.700 0.184 0.000 0.863 87 E HN 0.357 nan 8.360 nan 0.000 0.520 88 E N 0.624 120.804 120.200 -0.033 0.000 2.049 88 E HA -0.251 4.101 4.350 0.005 0.000 0.198 88 E C 1.943 178.487 176.600 -0.094 0.000 1.007 88 E CA 1.398 57.768 56.400 -0.050 0.000 0.809 88 E CB -0.329 29.348 29.700 -0.038 0.000 0.749 88 E HN 0.421 nan 8.360 nan 0.000 0.450 89 A N 1.450 124.193 122.820 -0.129 0.000 1.883 89 A HA -0.135 4.188 4.320 0.005 0.000 0.217 89 A C 2.444 179.892 177.584 -0.227 0.000 1.186 89 A CA 2.436 54.374 52.037 -0.165 0.000 0.624 89 A CB -0.727 18.157 19.000 -0.192 0.000 0.822 89 A HN 0.297 nan 8.150 nan 0.000 0.444 90 A N 0.464 123.072 122.820 -0.353 0.000 1.851 90 A HA -0.161 4.162 4.320 0.005 0.000 0.216 90 A C 2.576 180.028 177.584 -0.220 0.000 1.195 90 A CA 2.949 54.712 52.037 -0.456 0.000 0.622 90 A CB -1.321 17.220 19.000 -0.765 0.000 0.831 90 A HN 1.110 nan 8.150 nan 0.000 0.444 91 S N 1.049 116.675 115.700 -0.125 0.000 2.359 91 S HA -0.325 4.147 4.470 0.005 0.000 0.223 91 S C 2.101 176.654 174.600 -0.078 0.000 1.039 91 S CA 2.354 60.517 58.200 -0.062 0.000 1.042 91 S CB -1.052 62.131 63.200 -0.029 0.000 0.915 91 S HN 0.710 nan 8.310 nan 0.000 0.439 92 M N 0.800 120.344 119.600 -0.093 0.000 2.229 92 M HA 0.142 4.625 4.480 0.005 0.000 0.264 92 M C 2.137 178.359 176.300 -0.130 0.000 1.063 92 M CA 1.311 56.549 55.300 -0.103 0.000 1.114 92 M CB -1.044 31.499 32.600 -0.096 0.000 1.387 92 M HN 0.195 nan 8.290 nan 0.000 0.420 93 L N 0.423 121.566 121.223 -0.134 0.000 2.261 93 L HA -0.134 4.208 4.340 0.005 0.000 0.216 93 L C 2.331 179.116 176.870 -0.141 0.000 1.114 93 L CA 1.143 55.890 54.840 -0.155 0.000 0.777 93 L CB -0.537 41.407 42.059 -0.192 0.000 0.910 93 L HN 0.371 nan 8.230 nan 0.000 0.440 94 R N -1.098 119.339 120.500 -0.105 0.000 2.276 94 R HA 0.033 4.376 4.340 0.005 0.000 0.196 94 R C 2.211 178.468 176.300 -0.071 0.000 0.961 94 R CA 0.202 56.265 56.100 -0.062 0.000 1.024 94 R CB 0.034 30.317 30.300 -0.029 0.000 0.940 94 R HN 0.207 nan 8.270 nan 0.000 0.480 95 R N 0.104 120.538 120.500 -0.109 0.000 2.048 95 R HA 0.069 4.412 4.340 0.005 0.000 0.224 95 R C 1.874 178.067 176.300 -0.178 0.000 1.163 95 R CA 0.767 56.794 56.100 -0.122 0.000 0.956 95 R CB -0.720 29.501 30.300 -0.131 0.000 0.849 95 R HN 0.093 nan 8.270 nan 0.000 0.435 96 L N 1.624 122.666 121.223 -0.302 0.000 1.997 96 L HA -0.109 4.234 4.340 0.005 0.000 0.216 96 L C 1.424 178.094 176.870 -0.335 0.000 1.074 96 L CA 1.254 55.789 54.840 -0.508 0.000 0.763 96 L CB -1.662 39.806 42.059 -0.986 0.000 0.890 96 L HN 0.192 nan 8.230 nan 0.000 0.434 97 S N 0.117 115.721 115.700 -0.160 0.000 3.116 97 S HA 0.004 4.477 4.470 0.005 0.000 0.373 97 S C 1.410 176.040 174.600 0.051 0.000 1.193 97 S CA 0.648 58.873 58.200 0.042 0.000 0.972 97 S CB -0.268 62.953 63.200 0.036 0.000 0.671 97 S HN 0.915 nan 8.310 nan 0.000 0.488 98 G N 4.139 113.025 108.800 0.143 0.000 2.296 98 G HA2 -0.295 3.668 3.960 0.005 0.000 0.282 98 G HA3 -0.295 3.668 3.960 0.005 0.000 0.282 98 G C -0.011 174.911 174.900 0.036 0.000 1.014 98 G CA 1.144 46.307 45.100 0.104 0.000 0.812 98 G HN 1.368 nan 8.290 nan 0.000 0.508 99 R N -2.962 117.541 120.500 0.005 0.000 2.728 99 R HA 0.705 5.048 4.340 0.005 0.000 0.274 99 R C -0.663 175.604 176.300 -0.055 0.000 1.030 99 R CA -0.577 55.505 56.100 -0.031 0.000 0.876 99 R CB 0.168 30.447 30.300 -0.035 0.000 1.259 99 R HN 0.115 nan 8.270 nan 0.000 0.468 100 S N 0.748 116.416 115.700 -0.053 0.000 2.616 100 S HA 0.487 4.960 4.470 0.005 0.000 0.277 100 S C -0.751 173.831 174.600 -0.030 0.000 1.234 100 S CA -0.578 57.575 58.200 -0.078 0.000 1.028 100 S CB 0.468 63.618 63.200 -0.083 0.000 0.988 100 S HN 0.691 nan 8.310 nan 0.000 0.522 101 H N -1.206 117.787 119.070 -0.129 0.000 2.990 101 H HA 0.585 5.114 4.556 -0.045 0.000 0.343 101 H C -1.558 173.745 175.328 -0.041 0.000 1.270 101 H CA -0.987 55.001 56.048 -0.100 0.000 1.118 101 H CB 0.630 30.302 29.762 -0.150 0.000 1.861 101 H HN 0.436 nan 8.280 nan 0.000 0.544 102 S N 0.672 116.395 115.700 0.038 0.000 2.489 102 S HA 0.448 4.921 4.470 0.005 0.000 0.291 102 S C -0.195 174.456 174.600 0.084 0.000 1.151 102 S CA -0.800 57.403 58.200 0.005 0.000 1.082 102 S CB 1.590 64.805 63.200 0.025 0.000 1.019 102 S HN 0.420 nan 8.310 nan 0.000 0.492 103 V N 4.306 124.249 119.914 0.048 0.000 2.334 103 V HA 0.432 4.554 4.120 0.005 0.000 0.281 103 V C -0.442 175.689 176.094 0.063 0.000 1.016 103 V CA -0.493 61.856 62.300 0.082 0.000 0.832 103 V CB 0.619 32.491 31.823 0.082 0.000 0.999 103 V HN 0.766 nan 8.190 nan 0.000 0.439 104 I N 3.946 124.543 120.570 0.046 0.000 2.354 104 I HA 0.525 4.698 4.170 0.005 0.000 0.292 104 I C 0.052 176.194 176.117 0.041 0.000 0.989 104 I CA -0.108 61.219 61.300 0.044 0.000 1.188 104 I CB 1.858 39.824 38.000 -0.057 0.000 1.342 104 I HN 0.462 nan 8.210 nan 0.000 0.457 105 T N 5.085 119.693 114.554 0.090 0.000 2.841 105 T HA 0.670 5.023 4.350 0.005 0.000 0.285 105 T C -0.381 174.360 174.700 0.068 0.000 0.991 105 T CA -0.554 61.578 62.100 0.053 0.000 0.966 105 T CB 1.760 70.656 68.868 0.047 0.000 0.962 105 T HN 0.684 nan 8.240 nan 0.000 0.438 106 A N 2.888 125.701 122.820 -0.012 0.000 2.342 106 A HA 0.820 5.143 4.320 0.005 0.000 0.323 106 A C -0.648 176.793 177.584 -0.237 0.000 1.125 106 A CA -0.629 51.358 52.037 -0.083 0.000 0.785 106 A CB 0.973 19.954 19.000 -0.032 0.000 1.221 106 A HN 0.670 nan 8.150 nan 0.000 0.463 107 V N 1.570 121.175 119.914 -0.514 0.000 2.495 107 V HA 0.672 4.795 4.120 0.005 0.000 0.298 107 V C 0.221 175.996 176.094 -0.532 0.000 1.031 107 V CA -0.427 61.551 62.300 -0.537 0.000 0.871 107 V CB 1.720 33.161 31.823 -0.636 0.000 0.988 107 V HN 0.894 nan 8.190 nan 0.000 0.432 108 S N 5.096 120.606 115.700 -0.317 0.000 2.502 108 S HA 0.756 5.229 4.470 0.005 0.000 0.304 108 S C -0.874 173.602 174.600 -0.205 0.000 1.097 108 S CA -0.524 57.539 58.200 -0.228 0.000 1.045 108 S CB 0.800 63.894 63.200 -0.178 0.000 1.019 108 S HN 0.561 nan 8.310 nan 0.000 0.481 109 I N 5.000 125.462 120.570 -0.180 0.000 2.420 109 I HA 0.344 4.517 4.170 0.005 0.000 0.282 109 I C -0.458 175.588 176.117 -0.118 0.000 1.019 109 I CA -0.711 60.432 61.300 -0.262 0.000 1.130 109 I CB 1.512 39.183 38.000 -0.549 0.000 1.262 109 I HN 0.433 nan 8.210 nan 0.000 0.454 110 Q N 5.098 124.851 119.800 -0.078 0.000 2.230 110 Q HA 0.854 5.197 4.340 0.005 0.000 0.253 110 Q C -0.580 175.461 176.000 0.069 0.000 0.919 110 Q CA -0.584 55.232 55.803 0.021 0.000 0.908 110 Q CB 2.930 31.661 28.738 -0.012 0.000 1.245 110 Q HN 0.780 nan 8.270 nan 0.000 0.437 111 A N 1.187 124.090 122.820 0.138 0.000 2.605 111 A HA 0.367 4.690 4.320 0.005 0.000 0.294 111 A C 0.132 177.789 177.584 0.121 0.000 1.062 111 A CA -0.569 51.554 52.037 0.143 0.000 0.682 111 A CB 0.819 19.968 19.000 0.249 0.000 1.278 111 A HN 0.683 nan 8.150 nan 0.000 0.410 112 E N 1.013 121.267 120.200 0.090 0.000 2.409 112 E HA -0.147 4.206 4.350 0.005 0.000 0.198 112 E C 0.650 177.291 176.600 0.069 0.000 1.024 112 E CA 1.923 58.366 56.400 0.072 0.000 0.861 112 E CB -0.154 29.582 29.700 0.061 0.000 0.788 112 E HN 0.563 nan 8.360 nan 0.000 0.521 113 N N -0.186 118.564 118.700 0.083 0.000 2.177 113 N HA 0.053 4.796 4.740 0.005 0.000 0.218 113 N C -0.871 174.688 175.510 0.083 0.000 1.182 113 N CA -0.224 52.860 53.050 0.056 0.000 0.882 113 N CB -0.031 38.477 38.487 0.035 0.000 1.052 113 N HN 0.401 nan 8.380 nan 0.000 0.519 114 H N -0.264 118.798 119.070 -0.013 0.000 3.141 114 H HA 0.273 4.832 4.556 0.005 0.000 0.309 114 H C -1.712 173.703 175.328 0.145 0.000 1.083 114 H CA -0.485 55.529 56.048 -0.058 0.000 1.466 114 H CB 0.978 30.518 29.762 -0.370 0.000 2.095 114 H HN 0.182 nan 8.280 nan 0.000 0.467 115 S N 3.837 119.827 115.700 0.483 0.000 2.570 115 S HA 0.577 5.050 4.470 0.005 0.000 0.286 115 S C -0.794 174.030 174.600 0.373 0.000 1.099 115 S CA -0.947 57.454 58.200 0.335 0.000 0.913 115 S CB 2.940 66.248 63.200 0.179 0.000 1.085 115 S HN 0.716 nan 8.310 nan 0.000 0.480 116 E N 0.462 120.819 120.200 0.262 0.000 2.343 116 E HA 0.492 4.844 4.350 0.005 0.000 0.288 116 E C -1.712 174.974 176.600 0.143 0.000 0.907 116 E CA -0.417 56.141 56.400 0.262 0.000 0.792 116 E CB 1.789 31.723 29.700 0.390 0.000 1.275 116 E HN 0.731 nan 8.360 nan 0.000 0.402 117 T N 3.951 118.587 114.554 0.138 0.000 2.876 117 T HA 0.749 5.102 4.350 0.005 0.000 0.289 117 T C -1.064 173.720 174.700 0.140 0.000 1.014 117 T CA -0.592 61.517 62.100 0.015 0.000 0.986 117 T CB 0.591 69.459 68.868 0.000 0.000 1.021 117 T HN 0.428 nan 8.240 nan 0.000 0.458 118 F N 0.007 119.988 119.950 0.052 0.000 2.773 118 F HA 0.765 5.295 4.527 0.005 0.000 0.314 118 F C -1.947 173.909 175.800 0.092 0.000 1.160 118 F CA -1.889 56.132 58.000 0.035 0.000 0.920 118 F CB 1.082 40.069 39.000 -0.022 0.000 1.323 118 F HN 0.699 nan 8.300 nan 0.000 0.457 119 Y N -0.575 119.891 120.300 0.278 0.000 2.524 119 Y HA 0.669 5.225 4.550 0.010 0.000 0.347 119 Y C -1.767 174.272 175.900 0.232 0.000 1.005 119 Y CA -1.095 57.097 58.100 0.154 0.000 1.025 119 Y CB 1.824 40.322 38.460 0.064 0.000 1.275 119 Y HN 0.844 nan 8.280 nan 0.000 0.460 120 D N 2.918 123.528 120.400 0.351 0.000 2.185 120 D HA 0.302 4.945 4.640 0.005 0.000 0.247 120 D C -1.533 174.953 176.300 0.311 0.000 1.027 120 D CA -0.546 53.598 54.000 0.239 0.000 0.861 120 D CB 1.966 42.892 40.800 0.209 0.000 1.202 120 D HN 0.769 nan 8.370 nan 0.000 0.453 121 K N 1.748 122.288 120.400 0.234 0.000 2.507 121 K HA 0.384 4.706 4.320 0.005 0.000 0.252 121 K C -1.487 175.179 176.600 0.110 0.000 0.943 121 K CA -0.501 55.911 56.287 0.208 0.000 0.808 121 K CB 1.625 34.298 32.500 0.288 0.000 1.142 121 K HN 0.272 nan 8.250 nan 0.000 0.426 122 T N 2.588 117.185 114.554 0.072 0.000 2.824 122 T HA 0.165 4.518 4.350 0.005 0.000 0.282 122 T C -1.144 173.549 174.700 -0.012 0.000 0.993 122 T CA -0.607 61.513 62.100 0.034 0.000 0.967 122 T CB 1.472 70.361 68.868 0.035 0.000 0.960 122 T HN 0.596 nan 8.240 nan 0.000 0.441 123 E N 2.567 122.750 120.200 -0.028 0.000 2.229 123 E HA 0.441 4.794 4.350 0.005 0.000 0.283 123 E C -1.105 175.428 176.600 -0.112 0.000 1.030 123 E CA -0.476 55.877 56.400 -0.078 0.000 0.836 123 E CB 0.664 30.333 29.700 -0.052 0.000 1.068 123 E HN 0.271 nan 8.360 nan 0.000 0.401 124 V N 3.455 123.222 119.914 -0.244 0.000 2.448 124 V HA 0.600 4.723 4.120 0.005 0.000 0.295 124 V C -0.313 175.673 176.094 -0.179 0.000 1.025 124 V CA -0.605 61.567 62.300 -0.213 0.000 0.859 124 V CB 1.398 33.031 31.823 -0.318 0.000 0.988 124 V HN 0.789 nan 8.190 nan 0.000 0.431 125 A N 5.005 127.812 122.820 -0.021 0.000 2.331 125 A HA 0.900 5.223 4.320 0.005 0.000 0.320 125 A C -1.087 176.590 177.584 0.156 0.000 1.138 125 A CA -0.309 51.723 52.037 -0.008 0.000 0.790 125 A CB 0.776 19.711 19.000 -0.107 0.000 1.206 125 A HN 0.525 nan 8.150 nan 0.000 0.470 126 F N 0.037 119.889 119.950 -0.164 0.000 2.461 126 F HA 0.722 5.251 4.527 0.004 0.000 0.332 126 F C 0.043 175.730 175.800 -0.187 0.000 1.073 126 F CA -1.460 56.459 58.000 -0.134 0.000 1.017 126 F CB 0.928 39.907 39.000 -0.035 0.000 1.301 126 F HN 0.652 nan 8.300 nan 0.000 0.492 127 W N -0.376 121.045 121.300 0.203 0.000 2.485 127 W HA 0.505 5.168 4.660 0.005 0.000 0.364 127 W C -0.147 176.462 176.519 0.151 0.000 1.171 127 W CA -0.778 56.639 57.345 0.120 0.000 1.304 127 W CB 0.430 29.926 29.460 0.061 0.000 1.335 127 W HN 0.428 nan 8.180 nan 0.000 0.643 128 S N 1.942 117.857 115.700 0.357 0.000 2.537 128 S HA 0.297 4.770 4.470 0.005 0.000 0.286 128 S C -0.744 174.002 174.600 0.243 0.000 1.299 128 S CA -0.611 57.729 58.200 0.234 0.000 1.067 128 S CB 0.430 63.732 63.200 0.170 0.000 0.864 128 S HN 0.427 nan 8.310 nan 0.000 0.494 129 L N 3.409 124.754 121.223 0.204 0.000 2.295 129 L HA 0.667 5.010 4.340 0.005 0.000 0.285 129 L C 0.121 177.080 176.870 0.148 0.000 1.035 129 L CA -0.261 54.701 54.840 0.204 0.000 0.806 129 L CB 1.378 43.501 42.059 0.107 0.000 1.214 129 L HN 0.985 nan 8.230 nan 0.000 0.426 130 S N 2.985 118.788 115.700 0.172 0.000 2.687 130 S HA 0.446 4.919 4.470 0.005 0.000 0.283 130 S C 0.687 175.387 174.600 0.168 0.000 1.170 130 S CA -0.595 57.691 58.200 0.143 0.000 1.008 130 S CB 1.190 64.463 63.200 0.122 0.000 1.026 130 S HN 0.690 nan 8.310 nan 0.000 0.541 131 E N 0.890 121.195 120.200 0.174 0.000 2.051 131 E HA -0.183 4.170 4.350 0.005 0.000 0.192 131 E C 1.923 178.720 176.600 0.328 0.000 0.991 131 E CA 1.252 57.808 56.400 0.261 0.000 0.799 131 E CB -0.351 29.493 29.700 0.241 0.000 0.748 131 E HN 0.879 nan 8.360 nan 0.000 0.449 132 E N 1.370 121.707 120.200 0.227 0.000 2.070 132 E HA -0.244 4.109 4.350 0.005 0.000 0.197 132 E C 1.728 178.471 176.600 0.238 0.000 1.004 132 E CA 1.368 57.893 56.400 0.208 0.000 0.805 132 E CB -0.019 29.757 29.700 0.126 0.000 0.744 132 E HN 0.334 nan 8.360 nan 0.000 0.451 133 E N 0.765 121.098 120.200 0.222 0.000 2.051 133 E HA -0.174 4.179 4.350 0.005 0.000 0.192 133 E C 2.396 179.221 176.600 0.375 0.000 0.991 133 E CA 1.771 58.327 56.400 0.259 0.000 0.799 133 E CB -0.387 29.487 29.700 0.290 0.000 0.748 133 E HN 0.521 nan 8.360 nan 0.000 0.449 134 I N -1.135 119.613 120.570 0.297 0.000 2.058 134 I HA -0.241 3.932 4.170 0.005 0.000 0.235 134 I C 2.068 178.247 176.117 0.103 0.000 1.053 134 I CA 1.493 62.885 61.300 0.154 0.000 1.313 134 I CB -1.128 36.791 38.000 -0.135 0.000 1.039 134 I HN 0.130 nan 8.210 nan 0.000 0.396 135 W N 2.279 123.676 121.300 0.161 0.000 2.321 135 W HA -0.216 4.456 4.660 0.020 0.000 0.306 135 W C 3.140 179.742 176.519 0.138 0.000 1.217 135 W CA 2.661 60.077 57.345 0.119 0.000 1.257 135 W CB -1.252 28.256 29.460 0.080 0.000 1.145 135 W HN 0.345 nan 8.180 nan 0.000 0.509 136 T N -3.172 111.597 114.554 0.358 0.000 2.881 136 T HA -0.321 4.032 4.350 0.005 0.000 0.270 136 T C 1.490 176.363 174.700 0.290 0.000 1.068 136 T CA 1.453 63.712 62.100 0.265 0.000 1.131 136 T CB -0.980 68.008 68.868 0.200 0.000 0.871 136 T HN 0.446 nan 8.240 nan 0.000 0.479 137 Y N 0.590 120.987 120.300 0.161 0.000 2.420 137 Y HA 0.100 4.645 4.550 -0.008 0.000 0.292 137 Y C 1.926 177.888 175.900 0.104 0.000 1.119 137 Y CA -0.173 58.020 58.100 0.156 0.000 1.229 137 Y CB 0.007 38.636 38.460 0.282 0.000 1.026 137 Y HN 0.066 nan 8.280 nan 0.000 0.554 138 I N 0.978 121.577 120.570 0.048 0.000 2.133 138 I HA -0.264 3.909 4.170 0.005 0.000 0.238 138 I C 2.317 178.438 176.117 0.006 0.000 1.074 138 I CA 1.574 62.828 61.300 -0.076 0.000 1.342 138 I CB -0.894 37.064 38.000 -0.070 0.000 1.053 138 I HN 0.189 nan 8.210 nan 0.000 0.404 139 E N 0.492 120.757 120.200 0.108 0.000 2.119 139 E HA -0.233 4.120 4.350 0.005 0.000 0.221 139 E C 0.657 177.287 176.600 0.050 0.000 1.062 139 E CA 1.897 58.355 56.400 0.096 0.000 0.894 139 E CB -0.720 29.047 29.700 0.113 0.000 0.785 139 E HN 0.370 nan 8.360 nan 0.000 0.472 140 T N 2.515 117.102 114.554 0.054 0.000 2.751 140 T HA -0.008 4.345 4.350 0.005 0.000 0.279 140 T C 0.801 175.485 174.700 -0.025 0.000 0.941 140 T CA 0.507 62.629 62.100 0.036 0.000 1.192 140 T CB 0.355 69.270 68.868 0.079 0.000 0.883 140 T HN 0.313 nan 8.240 nan 0.000 0.534 141 K N 3.100 123.489 120.400 -0.019 0.000 2.397 141 K HA -0.352 3.971 4.320 0.005 0.000 0.202 141 K C 1.683 178.232 176.600 -0.086 0.000 1.043 141 K CA 1.793 58.054 56.287 -0.043 0.000 0.934 141 K CB -0.178 32.312 32.500 -0.017 0.000 0.743 141 K HN 0.654 nan 8.250 nan 0.000 0.485 142 E N 1.781 121.930 120.200 -0.085 0.000 2.113 142 E HA -0.195 4.158 4.350 0.005 0.000 0.210 142 E C -0.894 175.582 176.600 -0.207 0.000 1.040 142 E CA 1.841 58.183 56.400 -0.096 0.000 0.847 142 E CB -0.457 29.241 29.700 -0.003 0.000 0.755 142 E HN 0.406 nan 8.360 nan 0.000 0.459 143 P HA -0.001 nan 4.420 nan 0.000 0.255 143 P C -0.130 177.036 177.300 -0.223 0.000 1.357 143 P CA 0.559 63.404 63.100 -0.425 0.000 0.839 143 P CB 0.171 31.380 31.700 -0.819 0.000 1.356 144 M N 0.720 120.225 119.600 -0.159 0.000 2.692 144 M HA 0.142 4.624 4.480 0.005 0.000 0.372 144 M C 0.407 176.665 176.300 -0.071 0.000 1.192 144 M CA 0.235 55.472 55.300 -0.104 0.000 0.928 144 M CB 0.338 32.886 32.600 -0.086 0.000 1.366 144 M HN -0.135 nan 8.290 nan 0.000 0.517 145 D N -1.574 118.784 120.400 -0.070 0.000 2.337 145 D HA 0.053 4.696 4.640 0.005 0.000 0.349 145 D C -0.173 176.094 176.300 -0.055 0.000 1.123 145 D CA 0.038 54.008 54.000 -0.050 0.000 0.887 145 D CB 0.357 41.134 40.800 -0.038 0.000 1.396 145 D HN 0.160 nan 8.370 nan 0.000 0.510 146 K N 1.703 122.060 120.400 -0.071 0.000 2.334 146 K HA 0.652 4.975 4.320 0.005 0.000 0.265 146 K C -0.155 176.378 176.600 -0.111 0.000 1.039 146 K CA -0.486 55.748 56.287 -0.089 0.000 0.920 146 K CB 2.027 34.470 32.500 -0.094 0.000 1.160 146 K HN 0.213 nan 8.250 nan 0.000 0.451 147 A N 2.130 124.892 122.820 -0.098 0.000 2.598 147 A HA 0.265 4.587 4.320 0.005 0.000 0.239 147 A C 1.364 178.876 177.584 -0.119 0.000 1.032 147 A CA 1.367 53.351 52.037 -0.089 0.000 0.760 147 A CB -0.552 18.408 19.000 -0.067 0.000 0.946 147 A HN 1.035 nan 8.150 nan 0.000 0.512 148 G N 0.873 109.631 108.800 -0.070 0.000 2.238 148 G HA2 0.217 4.180 3.960 0.005 0.000 0.217 148 G HA3 0.217 4.180 3.960 0.005 0.000 0.217 148 G C 0.893 175.835 174.900 0.070 0.000 0.996 148 G CA 1.010 46.100 45.100 -0.015 0.000 0.632 148 G HN 2.709 nan 8.290 nan 0.000 0.503 149 A N -2.362 120.463 122.820 0.008 0.000 3.031 149 A HA 0.271 4.594 4.320 0.005 0.000 0.244 149 A C 0.365 178.055 177.584 0.177 0.000 1.341 149 A CA 2.217 54.262 52.037 0.014 0.000 0.943 149 A CB -2.174 16.810 19.000 -0.028 0.000 1.122 149 A HN 2.704 nan 8.150 nan 0.000 0.760 150 Y N -3.404 116.970 120.300 0.123 0.000 2.624 150 Y HA 0.651 5.220 4.550 0.032 0.000 0.334 150 Y C -0.209 175.869 175.900 0.296 0.000 1.155 150 Y CA -0.792 57.522 58.100 0.358 0.000 1.046 150 Y CB 0.492 39.206 38.460 0.423 0.000 1.316 150 Y HN 1.137 nan 8.280 nan 0.000 0.457 151 G N 2.355 111.428 108.800 0.456 0.000 2.609 151 G HA2 0.441 4.404 3.960 0.005 0.000 0.308 151 G HA3 0.441 4.404 3.960 0.005 0.000 0.308 151 G C -0.311 174.810 174.900 0.368 0.000 1.369 151 G CA -0.797 44.425 45.100 0.203 0.000 0.958 151 G HN 1.137 nan 8.290 nan 0.000 0.499 152 I N 0.835 121.567 120.570 0.270 0.000 2.567 152 I HA -0.029 4.144 4.170 0.005 0.000 0.257 152 I C 1.141 177.383 176.117 0.209 0.000 1.184 152 I CA 0.812 62.289 61.300 0.295 0.000 1.451 152 I CB 0.088 38.186 38.000 0.163 0.000 1.089 152 I HN 0.415 nan 8.210 nan 0.000 0.441 153 Q N 0.466 120.364 119.800 0.163 0.000 2.259 153 Q HA 0.416 4.759 4.340 0.005 0.000 0.246 153 Q C 0.544 176.638 176.000 0.156 0.000 0.920 153 Q CA 0.457 56.360 55.803 0.167 0.000 0.895 153 Q CB 1.311 30.131 28.738 0.137 0.000 1.220 153 Q HN 0.514 nan 8.270 nan 0.000 0.439 154 G N 1.348 110.220 108.800 0.120 0.000 2.553 154 G HA2 -0.374 3.588 3.960 0.005 0.000 0.242 154 G HA3 -0.374 3.588 3.960 0.005 0.000 0.242 154 G C 0.299 175.210 174.900 0.018 0.000 1.277 154 G CA 0.276 45.434 45.100 0.097 0.000 0.910 154 G HN 0.754 nan 8.290 nan 0.000 0.576 155 R N 0.554 121.047 120.500 -0.011 0.000 2.139 155 R HA 0.023 4.365 4.340 0.005 0.000 0.243 155 R C 2.945 178.898 176.300 -0.578 0.000 1.145 155 R CA 2.149 58.086 56.100 -0.271 0.000 0.976 155 R CB -0.711 29.458 30.300 -0.219 0.000 0.866 155 R HN 0.885 nan 8.270 nan 0.000 0.449 156 G N 0.729 109.260 108.800 -0.449 0.000 2.448 156 G HA2 -0.236 3.727 3.960 0.005 0.000 0.219 156 G HA3 -0.236 3.727 3.960 0.005 0.000 0.219 156 G C 1.566 176.392 174.900 -0.122 0.000 1.127 156 G CA 0.615 45.619 45.100 -0.161 0.000 0.766 156 G HN 0.417 nan 8.290 nan 0.000 0.552 157 A N 0.781 123.553 122.820 -0.080 0.000 1.997 157 A HA -0.042 4.281 4.320 0.005 0.000 0.221 157 A C 2.305 179.816 177.584 -0.122 0.000 1.172 157 A CA 1.364 53.383 52.037 -0.030 0.000 0.645 157 A CB -0.325 18.681 19.000 0.010 0.000 0.813 157 A HN 0.416 nan 8.150 nan 0.000 0.454 158 L N -2.414 118.624 121.223 -0.308 0.000 2.395 158 L HA -0.022 4.320 4.340 0.005 0.000 0.218 158 L C 1.922 178.592 176.870 -0.333 0.000 1.130 158 L CA 0.439 55.064 54.840 -0.357 0.000 0.826 158 L CB -0.406 41.349 42.059 -0.508 0.000 0.941 158 L HN 0.313 nan 8.230 nan 0.000 0.451 159 F N -0.349 119.435 119.950 -0.277 0.000 2.416 159 F HA 0.025 4.558 4.527 0.010 0.000 0.296 159 F C 1.221 176.729 175.800 -0.488 0.000 1.099 159 F CA -0.099 57.646 58.000 -0.425 0.000 1.427 159 F CB -0.360 38.117 39.000 -0.872 0.000 1.079 159 F HN -0.282 nan 8.300 nan 0.000 0.536 160 V N 1.827 121.585 119.914 -0.260 0.000 2.455 160 V HA 0.030 4.153 4.120 0.005 0.000 0.273 160 V C 1.310 177.395 176.094 -0.015 0.000 1.045 160 V CA -0.367 61.819 62.300 -0.190 0.000 0.976 160 V CB 1.193 32.974 31.823 -0.071 0.000 0.993 160 V HN 0.183 nan 8.190 nan 0.000 0.475 161 K N 4.697 124.858 120.400 -0.398 0.000 2.137 161 K HA 0.037 4.360 4.320 0.005 0.000 0.202 161 K C 0.573 177.015 176.600 -0.264 0.000 1.052 161 K CA 1.033 56.858 56.287 -0.770 0.000 0.961 161 K CB 0.287 31.907 32.500 -1.467 0.000 0.741 161 K HN 0.822 nan 8.250 nan 0.000 0.452 162 K N -0.415 119.888 120.400 -0.161 0.000 2.772 162 K HA 0.241 4.564 4.320 0.005 0.000 0.292 162 K C -1.212 175.373 176.600 -0.024 0.000 1.049 162 K CA -0.978 55.269 56.287 -0.066 0.000 0.846 162 K CB 0.597 33.042 32.500 -0.092 0.000 1.514 162 K HN 0.078 nan 8.250 nan 0.000 0.373 163 I N -2.075 118.497 120.570 0.003 0.000 3.002 163 I HA 0.696 4.868 4.170 0.005 0.000 0.310 163 I C -1.491 174.626 176.117 -0.000 0.000 1.087 163 I CA -0.643 60.665 61.300 0.012 0.000 1.017 163 I CB 2.440 40.475 38.000 0.059 0.000 1.226 163 I HN 0.693 nan 8.210 nan 0.000 0.443 164 D N 2.174 122.572 120.400 -0.004 0.000 2.363 164 D HA 0.694 5.337 4.640 0.005 0.000 0.258 164 D C -0.141 176.165 176.300 0.010 0.000 1.259 164 D CA 0.373 54.372 54.000 -0.002 0.000 0.921 164 D CB 1.024 41.816 40.800 -0.013 0.000 1.201 164 D HN 1.106 nan 8.370 nan 0.000 0.524 165 G N 2.326 111.139 108.800 0.021 0.000 2.591 165 G HA2 0.167 4.130 3.960 0.005 0.000 0.104 165 G HA3 0.167 4.130 3.960 0.005 0.000 0.104 165 G C -1.550 173.376 174.900 0.043 0.000 1.097 165 G CA -0.518 44.602 45.100 0.033 0.000 1.076 165 G HN 0.332 nan 8.290 nan 0.000 0.485 166 D N -1.011 119.423 120.400 0.057 0.000 2.440 166 D HA 0.516 5.158 4.640 0.005 0.000 0.239 166 D C 0.697 177.028 176.300 0.052 0.000 1.084 166 D CA -0.769 53.273 54.000 0.070 0.000 0.843 166 D CB 1.189 42.054 40.800 0.108 0.000 1.097 166 D HN 0.385 nan 8.370 nan 0.000 0.531 167 Y N 4.030 124.235 120.300 -0.157 0.000 2.139 167 Y HA -0.315 4.250 4.550 0.025 0.000 0.282 167 Y C 0.897 176.683 175.900 -0.189 0.000 1.179 167 Y CA 1.847 59.808 58.100 -0.231 0.000 1.161 167 Y CB -0.213 37.988 38.460 -0.432 0.000 0.970 167 Y HN 0.603 nan 8.280 nan 0.000 0.511 168 Y N -1.620 118.772 120.300 0.152 0.000 2.352 168 Y HA -0.193 4.358 4.550 0.003 0.000 0.292 168 Y C 2.947 178.839 175.900 -0.013 0.000 1.136 168 Y CA 0.899 59.033 58.100 0.057 0.000 1.227 168 Y CB -0.398 38.134 38.460 0.120 0.000 0.991 168 Y HN 0.153 nan 8.280 nan 0.000 0.545 169 S N -0.343 115.431 115.700 0.123 0.000 2.387 169 S HA -0.128 4.345 4.470 0.005 0.000 0.226 169 S C 2.027 176.635 174.600 0.013 0.000 1.026 169 S CA 1.064 59.314 58.200 0.083 0.000 0.972 169 S CB -0.487 62.773 63.200 0.100 0.000 0.814 169 S HN 0.217 nan 8.310 nan 0.000 0.477 170 V N 1.919 121.802 119.914 -0.052 0.000 2.515 170 V HA -0.101 4.022 4.120 0.005 0.000 0.250 170 V C 2.294 178.309 176.094 -0.132 0.000 1.058 170 V CA 1.663 63.910 62.300 -0.087 0.000 1.064 170 V CB -0.617 31.137 31.823 -0.115 0.000 0.675 170 V HN 0.524 nan 8.190 nan 0.000 0.461 171 M N -0.416 119.081 119.600 -0.172 0.000 2.476 171 M HA 0.115 4.598 4.480 0.005 0.000 0.262 171 M C 1.584 177.858 176.300 -0.042 0.000 1.079 171 M CA 1.366 56.596 55.300 -0.117 0.000 1.104 171 M CB 0.145 32.711 32.600 -0.057 0.000 1.409 171 M HN 0.571 nan 8.290 nan 0.000 0.467 172 G N 0.549 109.336 108.800 -0.021 0.000 2.183 172 G HA2 -0.099 3.863 3.960 0.005 0.000 0.168 172 G HA3 -0.099 3.863 3.960 0.005 0.000 0.168 172 G C -0.396 174.501 174.900 -0.004 0.000 1.008 172 G CA -0.684 44.406 45.100 -0.016 0.000 0.677 172 G HN 0.320 nan 8.290 nan 0.000 0.498 173 L N 1.016 122.256 121.223 0.028 0.000 2.849 173 L HA 0.349 4.692 4.340 0.005 0.000 0.256 173 L C -2.586 174.334 176.870 0.083 0.000 0.951 173 L CA -1.053 53.802 54.840 0.025 0.000 1.003 173 L CB 2.461 44.514 42.059 -0.010 0.000 1.408 173 L HN -0.062 nan 8.230 nan 0.000 0.463 174 P HA 0.061 nan 4.420 nan 0.000 0.237 174 P C 1.091 178.468 177.300 0.128 0.000 1.788 174 P CA -0.221 62.978 63.100 0.165 0.000 1.061 174 P CB 0.370 32.202 31.700 0.219 0.000 1.967 175 I N 2.374 122.985 120.570 0.068 0.000 2.236 175 I HA -0.295 3.878 4.170 0.005 0.000 0.249 175 I C 2.319 178.441 176.117 0.008 0.000 1.102 175 I CA 1.927 63.223 61.300 -0.007 0.000 1.365 175 I CB -0.543 37.392 38.000 -0.107 0.000 1.051 175 I HN 0.145 nan 8.210 nan 0.000 0.420 176 S N -0.470 115.256 115.700 0.042 0.000 2.383 176 S HA -0.214 4.259 4.470 0.005 0.000 0.227 176 S C 2.178 176.789 174.600 0.018 0.000 1.026 176 S CA 1.506 59.725 58.200 0.032 0.000 0.981 176 S CB -0.290 62.949 63.200 0.064 0.000 0.818 176 S HN 0.521 nan 8.310 nan 0.000 0.472 177 K N -0.305 120.118 120.400 0.037 0.000 2.243 177 K HA 0.034 4.357 4.320 0.005 0.000 0.201 177 K C 2.021 178.642 176.600 0.035 0.000 1.051 177 K CA 1.338 57.605 56.287 -0.033 0.000 0.970 177 K CB -0.116 32.351 32.500 -0.055 0.000 0.755 177 K HN 0.384 nan 8.250 nan 0.000 0.465 178 T N 1.660 116.295 114.554 0.135 0.000 2.737 178 T HA -0.157 4.196 4.350 0.005 0.000 0.265 178 T C 1.660 176.370 174.700 0.016 0.000 1.038 178 T CA 1.110 63.285 62.100 0.125 0.000 1.144 178 T CB -0.083 68.811 68.868 0.043 0.000 0.866 178 T HN 0.225 nan 8.240 nan 0.000 0.434 179 M N 1.509 121.101 119.600 -0.014 0.000 2.065 179 M HA -0.190 4.293 4.480 0.005 0.000 0.259 179 M C 2.401 178.685 176.300 -0.027 0.000 1.071 179 M CA 1.790 57.067 55.300 -0.037 0.000 1.109 179 M CB -0.349 32.227 32.600 -0.039 0.000 1.313 179 M HN 0.112 nan 8.290 nan 0.000 0.408 180 R N 0.299 120.787 120.500 -0.020 0.000 2.133 180 R HA -0.207 4.136 4.340 0.005 0.000 0.245 180 R C 2.317 178.636 176.300 0.032 0.000 1.137 180 R CA 2.060 58.148 56.100 -0.019 0.000 0.947 180 R CB -1.092 29.196 30.300 -0.019 0.000 0.865 180 R HN 0.620 nan 8.270 nan 0.000 0.437 181 A N 1.117 123.986 122.820 0.082 0.000 1.986 181 A HA -0.149 4.174 4.320 0.005 0.000 0.220 181 A C 2.186 179.944 177.584 0.290 0.000 1.171 181 A CA 1.332 53.504 52.037 0.225 0.000 0.640 181 A CB -0.523 18.600 19.000 0.206 0.000 0.811 181 A HN 0.234 nan 8.150 nan 0.000 0.451 182 L N -1.333 119.943 121.223 0.088 0.000 2.291 182 L HA -0.071 4.272 4.340 0.005 0.000 0.214 182 L C 2.533 179.475 176.870 0.120 0.000 1.120 182 L CA 0.600 55.488 54.840 0.080 0.000 0.799 182 L CB -0.284 41.730 42.059 -0.074 0.000 0.925 182 L HN 0.336 nan 8.230 nan 0.000 0.446 183 R N -0.905 119.569 120.500 -0.042 0.000 2.293 183 R HA -0.096 4.247 4.340 0.005 0.000 0.219 183 R C 0.925 177.078 176.300 -0.245 0.000 1.091 183 R CA 0.632 56.617 56.100 -0.191 0.000 1.004 183 R CB -0.145 29.952 30.300 -0.339 0.000 0.865 183 R HN 0.469 nan 8.270 nan 0.000 0.469 184 H N -1.473 117.703 119.070 0.176 0.000 2.505 184 H HA 0.179 4.738 4.556 0.004 0.000 0.286 184 H C -0.373 174.933 175.328 -0.036 0.000 1.072 184 H CA 0.071 56.176 56.048 0.095 0.000 1.141 184 H CB 0.196 30.021 29.762 0.104 0.000 1.550 184 H HN -0.022 nan 8.280 nan 0.000 0.547 185 F N 0.000 119.991 119.950 0.068 0.000 2.286 185 F HA 0.000 4.531 4.527 0.007 0.000 0.279 185 F CA 0.000 58.017 58.000 0.029 0.000 1.383 185 F CB 0.000 38.964 39.000 -0.059 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574