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 1gwo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFHDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP QPFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DFDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.288 176.300 -0.020 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 Q N 3.994 123.788 119.800 -0.009 0.000 2.337 1 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 1 Q C -0.678 175.305 176.000 -0.029 0.000 1.002 1 Q CA 0.280 56.074 55.803 -0.015 0.000 0.888 1 Q CB 0.783 29.520 28.738 -0.002 0.000 1.222 1 Q HN 0.687 nan 8.270 nan 0.000 0.400 2 L N 1.504 122.697 121.223 -0.049 0.000 2.426 2 L HA 0.253 4.593 4.340 0.000 0.000 0.271 2 L C 0.756 177.608 176.870 -0.031 0.000 1.169 2 L CA 0.120 54.911 54.840 -0.083 0.000 0.836 2 L CB 0.715 42.726 42.059 -0.079 0.000 1.112 2 L HN 0.545 nan 8.230 nan 0.000 0.465 3 T N 2.013 116.555 114.554 -0.021 0.000 2.916 3 T HA 0.402 4.752 4.350 0.000 0.000 0.298 3 T C -2.267 172.456 174.700 0.038 0.000 1.031 3 T CA -1.645 60.475 62.100 0.032 0.000 0.993 3 T CB 2.063 70.976 68.868 0.074 0.000 1.045 3 T HN 0.231 nan 8.240 nan 0.000 0.454 4 P HA 0.026 nan 4.420 nan 0.000 0.226 4 P C 1.101 178.430 177.300 0.049 0.000 1.153 4 P CA 0.880 64.004 63.100 0.041 0.000 0.777 4 P CB 0.062 31.790 31.700 0.045 0.000 0.794 5 T N -5.805 108.777 114.554 0.047 0.000 3.145 5 T HA 0.119 4.469 4.350 0.000 0.000 0.255 5 T C 1.287 175.991 174.700 0.008 0.000 1.039 5 T CA -0.392 61.727 62.100 0.031 0.000 0.928 5 T CB -1.250 67.625 68.868 0.012 0.000 1.029 5 T HN -0.128 nan 8.240 nan 0.000 0.554 6 F N 1.959 121.805 119.950 -0.175 0.000 2.147 6 F HA -0.080 4.448 4.527 0.000 0.000 0.301 6 F C 1.093 176.672 175.800 -0.368 0.000 1.084 6 F CA 1.225 59.023 58.000 -0.337 0.000 1.268 6 F CB -0.209 38.453 39.000 -0.563 0.000 1.009 6 F HN 0.328 nan 8.300 nan 0.000 0.486 7 Y N -1.069 119.273 120.300 0.069 0.000 2.507 7 Y HA 0.098 4.648 4.550 0.000 0.000 0.254 7 Y C 1.472 177.348 175.900 -0.039 0.000 1.171 7 Y CA -0.509 57.584 58.100 -0.012 0.000 1.238 7 Y CB -0.236 38.266 38.460 0.070 0.000 1.148 7 Y HN -0.081 nan 8.280 nan 0.000 0.525 8 D N 0.262 120.698 120.400 0.060 0.000 2.311 8 D HA -0.147 4.493 4.640 0.000 0.000 0.212 8 D C 1.251 177.556 176.300 0.008 0.000 0.972 8 D CA 1.129 55.148 54.000 0.032 0.000 0.887 8 D CB 0.098 40.904 40.800 0.009 0.000 0.915 8 D HN 0.386 nan 8.370 nan 0.000 0.497 9 N N -1.016 117.675 118.700 -0.015 0.000 2.516 9 N HA -0.027 4.714 4.740 0.000 0.000 0.197 9 N C 1.668 177.172 175.510 -0.010 0.000 1.064 9 N CA 0.621 53.656 53.050 -0.024 0.000 0.866 9 N CB 0.192 38.647 38.487 -0.053 0.000 1.255 9 N HN 0.088 nan 8.380 nan 0.000 0.447 10 S N -1.278 114.424 115.700 0.004 0.000 2.446 10 S HA 0.099 4.569 4.470 0.000 0.000 0.225 10 S C 1.106 175.731 174.600 0.041 0.000 1.016 10 S CA -0.054 58.164 58.200 0.029 0.000 0.943 10 S CB 0.060 63.292 63.200 0.054 0.000 0.786 10 S HN 0.264 nan 8.310 nan 0.000 0.508 11 c N 2.846 121.485 118.600 0.066 0.000 3.166 11 c HA 0.419 4.989 4.570 0.000 0.000 0.277 11 c C -2.196 171.913 174.090 0.032 0.000 0.984 11 c CA -1.076 55.260 56.329 0.012 0.000 1.142 11 c CB 0.927 43.387 42.510 -0.082 0.000 1.721 11 c HN 0.335 nan 8.230 nan 0.000 0.628 12 P HA -0.052 nan 4.420 nan 0.000 0.234 12 P C 0.484 177.787 177.300 0.006 0.000 1.167 12 P CA 1.329 64.444 63.100 0.025 0.000 0.763 12 P CB -0.027 31.681 31.700 0.013 0.000 0.835 13 N N -0.873 117.820 118.700 -0.011 0.000 2.203 13 N HA 0.023 4.763 4.740 0.000 0.000 0.207 13 N C 1.577 177.063 175.510 -0.039 0.000 1.130 13 N CA -0.309 52.727 53.050 -0.023 0.000 0.861 13 N CB 0.263 38.736 38.487 -0.024 0.000 1.005 13 N HN -0.117 nan 8.380 nan 0.000 0.507 14 V N 1.332 121.216 119.914 -0.050 0.000 2.252 14 V HA -0.307 3.813 4.120 0.000 0.000 0.249 14 V C 2.387 178.440 176.094 -0.069 0.000 1.056 14 V CA 2.710 64.959 62.300 -0.086 0.000 1.022 14 V CB -0.555 31.179 31.823 -0.148 0.000 0.641 14 V HN 0.466 nan 8.190 nan 0.000 0.445 15 S N 0.119 115.788 115.700 -0.052 0.000 2.382 15 S HA -0.234 4.236 4.470 0.000 0.000 0.228 15 S C 1.793 176.355 174.600 -0.064 0.000 1.027 15 S CA 1.711 59.871 58.200 -0.067 0.000 0.991 15 S CB -0.960 62.198 63.200 -0.070 0.000 0.823 15 S HN 0.761 nan 8.310 nan 0.000 0.469 16 N N 1.870 120.541 118.700 -0.049 0.000 2.166 16 N HA 0.037 4.777 4.740 0.000 0.000 0.186 16 N C 1.843 177.328 175.510 -0.042 0.000 1.019 16 N CA 1.613 54.638 53.050 -0.042 0.000 0.856 16 N CB -0.386 38.081 38.487 -0.032 0.000 0.993 16 N HN 0.485 nan 8.380 nan 0.000 0.426 17 I N 0.868 121.411 120.570 -0.045 0.000 2.252 17 I HA -0.186 3.984 4.170 0.000 0.000 0.245 17 I C 2.224 178.314 176.117 -0.045 0.000 1.102 17 I CA 0.695 61.970 61.300 -0.043 0.000 1.385 17 I CB -0.238 37.734 38.000 -0.048 0.000 1.064 17 I HN -0.118 nan 8.210 nan 0.000 0.414 18 V N 0.948 120.828 119.914 -0.056 0.000 2.295 18 V HA -0.292 3.828 4.120 0.000 0.000 0.246 18 V C 2.648 178.709 176.094 -0.055 0.000 1.049 18 V CA 2.045 64.309 62.300 -0.059 0.000 1.024 18 V CB -0.812 30.965 31.823 -0.076 0.000 0.648 18 V HN 0.419 nan 8.190 nan 0.000 0.447 19 R N 0.172 120.636 120.500 -0.059 0.000 2.080 19 R HA -0.220 4.120 4.340 0.000 0.000 0.236 19 R C 2.074 178.352 176.300 -0.037 0.000 1.137 19 R CA 2.357 58.425 56.100 -0.053 0.000 0.943 19 R CB -0.463 29.805 30.300 -0.055 0.000 0.846 19 R HN 0.493 nan 8.270 nan 0.000 0.431 20 D N -0.438 119.942 120.400 -0.032 0.000 2.123 20 D HA -0.133 4.507 4.640 0.000 0.000 0.196 20 D C 1.811 178.098 176.300 -0.021 0.000 0.992 20 D CA 1.932 55.918 54.000 -0.024 0.000 0.833 20 D CB -0.476 40.310 40.800 -0.022 0.000 0.954 20 D HN 0.306 nan 8.370 nan 0.000 0.455 21 T N 0.741 115.280 114.554 -0.025 0.000 2.720 21 T HA -0.095 4.256 4.350 0.000 0.000 0.268 21 T C 2.183 176.871 174.700 -0.020 0.000 1.037 21 T CA 0.720 62.807 62.100 -0.021 0.000 1.144 21 T CB -0.211 68.643 68.868 -0.024 0.000 0.864 21 T HN 0.188 nan 8.240 nan 0.000 0.444 22 I N 0.721 121.276 120.570 -0.025 0.000 2.315 22 I HA -0.113 4.057 4.170 0.000 0.000 0.248 22 I C 2.452 178.561 176.117 -0.012 0.000 1.117 22 I CA 0.674 61.961 61.300 -0.021 0.000 1.404 22 I CB -0.463 37.520 38.000 -0.028 0.000 1.071 22 I HN 0.085 nan 8.210 nan 0.000 0.419 23 V N 1.561 121.468 119.914 -0.012 0.000 2.287 23 V HA -0.285 3.835 4.120 0.000 0.000 0.248 23 V C 2.181 178.273 176.094 -0.002 0.000 1.053 23 V CA 2.008 64.305 62.300 -0.005 0.000 1.027 23 V CB -0.820 30.999 31.823 -0.007 0.000 0.646 23 V HN 0.479 nan 8.190 nan 0.000 0.447 24 N N -0.004 118.693 118.700 -0.005 0.000 2.142 24 N HA -0.169 4.571 4.740 0.000 0.000 0.186 24 N C 1.913 177.422 175.510 -0.002 0.000 1.023 24 N CA 1.393 54.441 53.050 -0.003 0.000 0.852 24 N CB -0.316 38.169 38.487 -0.005 0.000 0.998 24 N HN 0.529 nan 8.380 nan 0.000 0.424 25 E N 1.343 121.540 120.200 -0.005 0.000 2.110 25 E HA 0.002 4.352 4.350 0.000 0.000 0.193 25 E C 1.987 178.585 176.600 -0.003 0.000 0.988 25 E CA 0.589 56.986 56.400 -0.006 0.000 0.804 25 E CB -0.371 29.322 29.700 -0.012 0.000 0.745 25 E HN 0.283 nan 8.360 nan 0.000 0.458 26 L N 0.096 121.318 121.223 -0.000 0.000 2.187 26 L HA -0.167 4.174 4.340 0.000 0.000 0.213 26 L C 2.519 179.395 176.870 0.010 0.000 1.100 26 L CA 1.086 55.930 54.840 0.007 0.000 0.765 26 L CB -0.257 41.811 42.059 0.015 0.000 0.904 26 L HN 0.126 nan 8.230 nan 0.000 0.437 27 R N -0.570 119.934 120.500 0.008 0.000 2.092 27 R HA -0.112 4.228 4.340 0.000 0.000 0.231 27 R C 2.350 178.655 176.300 0.008 0.000 1.119 27 R CA 1.719 57.825 56.100 0.009 0.000 0.970 27 R CB -0.168 30.137 30.300 0.007 0.000 0.864 27 R HN 0.466 nan 8.270 nan 0.000 0.440 28 S N -1.051 114.653 115.700 0.006 0.000 2.502 28 S HA 0.018 4.489 4.470 0.000 0.000 0.215 28 S C 0.176 174.778 174.600 0.004 0.000 1.009 28 S CA -0.225 57.978 58.200 0.005 0.000 0.908 28 S CB 0.585 63.787 63.200 0.004 0.000 0.801 28 S HN 0.054 nan 8.310 nan 0.000 0.505 29 D N 1.875 122.276 120.400 0.001 0.000 2.364 29 D HA 0.335 4.975 4.640 0.000 0.000 0.251 29 D C -2.311 173.985 176.300 -0.005 0.000 1.282 29 D CA -2.004 51.994 54.000 -0.004 0.000 0.927 29 D CB 1.839 42.632 40.800 -0.011 0.000 1.267 29 D HN -0.027 nan 8.370 nan 0.000 0.531 30 P HA -0.084 nan 4.420 nan 0.000 0.234 30 P C 1.131 178.427 177.300 -0.007 0.000 1.167 30 P CA 0.310 63.416 63.100 0.011 0.000 0.763 30 P CB 0.434 32.149 31.700 0.025 0.000 0.835 31 R N -0.380 120.102 120.500 -0.031 0.000 2.223 31 R HA 0.045 4.385 4.340 0.000 0.000 0.198 31 R C 2.124 178.355 176.300 -0.114 0.000 0.984 31 R CA -0.018 56.038 56.100 -0.075 0.000 1.018 31 R CB -0.572 29.696 30.300 -0.053 0.000 0.945 31 R HN -0.035 nan 8.270 nan 0.000 0.479 32 I N 1.501 122.025 120.570 -0.076 0.000 2.236 32 I HA -0.272 3.898 4.170 0.000 0.000 0.249 32 I C 1.968 178.028 176.117 -0.096 0.000 1.102 32 I CA 1.610 62.861 61.300 -0.081 0.000 1.365 32 I CB -0.330 37.640 38.000 -0.050 0.000 1.051 32 I HN 0.247 nan 8.210 nan 0.000 0.420 33 A N 0.313 123.085 122.820 -0.080 0.000 1.877 33 A HA -0.106 4.214 4.320 0.000 0.000 0.216 33 A C 2.518 180.007 177.584 -0.157 0.000 1.186 33 A CA 2.025 54.041 52.037 -0.034 0.000 0.620 33 A CB -1.377 17.682 19.000 0.098 0.000 0.822 33 A HN 0.539 nan 8.150 nan 0.000 0.443 34 A N -0.637 121.858 122.820 -0.541 0.000 1.933 34 A HA -0.049 4.272 4.320 0.000 0.000 0.218 34 A C 2.429 179.804 177.584 -0.348 0.000 1.175 34 A CA 2.028 53.498 52.037 -0.945 0.000 0.628 34 A CB -0.845 17.406 19.000 -1.248 0.000 0.814 34 A HN 0.457 nan 8.150 nan 0.000 0.444 35 S N -0.130 115.424 115.700 -0.243 0.000 2.368 35 S HA -0.109 4.361 4.470 0.000 0.000 0.225 35 S C 1.784 176.296 174.600 -0.148 0.000 1.030 35 S CA 1.485 59.581 58.200 -0.174 0.000 0.999 35 S CB -0.453 62.650 63.200 -0.162 0.000 0.844 35 S HN 0.551 nan 8.310 nan 0.000 0.459 36 I N 0.928 121.432 120.570 -0.109 0.000 2.315 36 I HA -0.142 4.028 4.170 0.000 0.000 0.248 36 I C 2.270 178.396 176.117 0.015 0.000 1.117 36 I CA 0.691 61.952 61.300 -0.065 0.000 1.404 36 I CB -0.253 37.718 38.000 -0.049 0.000 1.071 36 I HN 0.247 nan 8.210 nan 0.000 0.419 37 L N 1.024 122.285 121.223 0.064 0.000 2.046 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.577 179.560 176.870 0.188 0.000 1.077 37 L CA 1.776 56.725 54.840 0.183 0.000 0.747 37 L CB -0.681 41.569 42.059 0.317 0.000 0.896 37 L HN 0.076 nan 8.230 nan 0.000 0.432 38 R N -0.696 119.849 120.500 0.076 0.000 2.115 38 R HA -0.101 4.239 4.340 0.000 0.000 0.230 38 R C 2.252 178.502 176.300 -0.084 0.000 1.111 38 R CA 1.457 57.570 56.100 0.022 0.000 0.976 38 R CB -0.271 29.960 30.300 -0.115 0.000 0.870 38 R HN 0.466 nan 8.270 nan 0.000 0.445 39 L N -0.582 120.596 121.223 -0.075 0.000 2.083 39 L HA -0.194 4.146 4.340 0.000 0.000 0.209 39 L C 2.483 179.409 176.870 0.094 0.000 1.083 39 L CA 1.481 56.290 54.840 -0.052 0.000 0.752 39 L CB -0.545 41.452 42.059 -0.103 0.000 0.899 39 L HN 0.344 nan 8.230 nan 0.000 0.433 40 H N -0.153 118.950 119.070 0.055 0.000 2.357 40 H HA -0.245 4.311 4.556 0.001 0.000 0.301 40 H C 2.028 177.457 175.328 0.168 0.000 1.082 40 H CA 1.740 57.849 56.048 0.101 0.000 1.342 40 H CB -0.246 29.575 29.762 0.099 0.000 1.389 40 H HN 0.316 nan 8.280 nan 0.000 0.511 41 F N 0.109 120.040 119.950 -0.032 0.000 2.075 41 F HA -0.240 4.287 4.527 0.000 0.000 0.297 41 F C 2.268 178.073 175.800 0.008 0.000 1.113 41 F CA 1.875 59.820 58.000 -0.091 0.000 1.218 41 F CB -0.402 38.545 39.000 -0.088 0.000 0.984 41 F HN 0.302 nan 8.300 nan 0.000 0.472 42 H N -1.187 117.577 119.070 -0.510 0.000 2.491 42 H HA -0.168 4.388 4.556 0.000 0.000 0.290 42 H C 1.517 176.718 175.328 -0.211 0.000 1.050 42 H CA 0.863 56.602 56.048 -0.516 0.000 1.309 42 H CB -0.085 29.506 29.762 -0.285 0.000 1.392 42 H HN 0.404 nan 8.280 nan 0.000 0.554 43 D N 0.255 120.664 120.400 0.015 0.000 2.103 43 D HA -0.105 4.536 4.640 0.000 0.000 0.199 43 D C 2.129 178.419 176.300 -0.017 0.000 0.978 43 D CA 0.811 54.829 54.000 0.031 0.000 0.829 43 D CB -0.405 40.439 40.800 0.073 0.000 0.981 43 D HN 0.229 nan 8.370 nan 0.000 0.464 44 c N -0.220 118.341 118.600 -0.065 0.000 2.432 44 c HA 0.011 4.581 4.570 0.000 0.000 0.280 44 c C 2.199 176.297 174.090 0.013 0.000 1.353 44 c CA -0.002 56.300 56.329 -0.046 0.000 1.766 44 c CB -1.523 40.932 42.510 -0.091 0.000 1.924 44 c HN 0.265 nan 8.230 nan 0.000 0.509 45 F N 0.523 120.339 119.950 -0.223 0.000 2.811 45 F HA 0.162 4.689 4.527 0.000 0.000 0.301 45 F C 0.708 176.380 175.800 -0.212 0.000 1.151 45 F CA 0.643 58.501 58.000 -0.236 0.000 1.412 45 F CB 0.053 38.846 39.000 -0.345 0.000 1.113 45 F HN -0.055 nan 8.300 nan 0.000 0.579 46 V N 0.370 120.244 119.914 -0.066 0.000 2.398 46 V HA 0.221 4.341 4.120 0.000 0.000 0.282 46 V C 0.185 176.147 176.094 -0.220 0.000 1.014 46 V CA -1.004 61.222 62.300 -0.123 0.000 0.838 46 V CB 0.941 32.738 31.823 -0.043 0.000 1.018 46 V HN 0.291 nan 8.190 nan 0.000 0.432 47 N N 3.576 122.064 118.700 -0.353 0.000 2.741 47 N HA -0.154 4.586 4.740 0.000 0.000 0.251 47 N C 0.388 175.749 175.510 -0.248 0.000 1.112 47 N CA 1.939 54.717 53.050 -0.454 0.000 0.750 47 N CB -0.761 37.169 38.487 -0.928 0.000 1.119 47 N HN 1.843 nan 8.380 nan 0.000 0.561 48 G N -1.859 106.832 108.800 -0.183 0.000 2.796 48 G HA2 -0.247 3.713 3.960 0.000 0.000 0.571 48 G HA3 -0.247 3.713 3.960 0.000 0.000 0.571 48 G C 0.071 174.931 174.900 -0.066 0.000 1.370 48 G CA -0.381 44.646 45.100 -0.121 0.000 0.856 48 G HN 0.886 nan 8.290 nan 0.000 0.538 49 c N 1.262 119.837 118.600 -0.041 0.000 2.485 49 c HA 0.467 5.037 4.570 0.000 0.000 0.408 49 c C 0.894 175.003 174.090 0.032 0.000 1.034 49 c CA 0.173 56.504 56.329 0.004 0.000 1.267 49 c CB -1.488 41.046 42.510 0.040 0.000 1.703 49 c HN 0.774 nan 8.230 nan 0.000 0.530 50 D N 0.276 120.701 120.400 0.041 0.000 2.599 50 D HA 0.283 4.923 4.640 0.000 0.000 0.249 50 D C 1.081 177.425 176.300 0.074 0.000 1.313 50 D CA 0.157 54.190 54.000 0.054 0.000 0.815 50 D CB -0.252 40.581 40.800 0.056 0.000 1.077 50 D HN 0.530 nan 8.370 nan 0.000 0.492 51 A N 0.713 123.586 122.820 0.088 0.000 2.790 51 A HA -0.299 4.022 4.320 0.000 0.000 0.277 51 A C 1.911 179.549 177.584 0.089 0.000 1.435 51 A CA 1.454 53.550 52.037 0.098 0.000 0.877 51 A CB -2.521 16.530 19.000 0.086 0.000 1.007 51 A HN 0.790 nan 8.150 nan 0.000 0.613 52 S N -0.760 114.999 115.700 0.099 0.000 2.423 52 S HA -0.061 4.409 4.470 0.000 0.000 0.231 52 S C 1.705 176.347 174.600 0.070 0.000 1.014 52 S CA 1.160 59.410 58.200 0.083 0.000 0.965 52 S CB -0.485 62.847 63.200 0.221 0.000 0.785 52 S HN 1.195 nan 8.310 nan 0.000 0.495 53 I N 0.860 121.496 120.570 0.110 0.000 2.614 53 I HA 0.002 4.173 4.170 0.000 0.000 0.258 53 I C 1.646 177.836 176.117 0.120 0.000 1.189 53 I CA 0.947 62.325 61.300 0.129 0.000 1.462 53 I CB -0.054 38.060 38.000 0.190 0.000 1.092 53 I HN 0.310 nan 8.210 nan 0.000 0.442 54 L N 0.658 121.955 121.223 0.122 0.000 2.478 54 L HA 0.037 4.377 4.340 0.000 0.000 0.223 54 L C 0.748 177.612 176.870 -0.011 0.000 1.140 54 L CA 0.033 54.929 54.840 0.093 0.000 0.842 54 L CB -0.361 41.780 42.059 0.136 0.000 0.953 54 L HN 0.142 nan 8.230 nan 0.000 0.452 55 L N 0.624 121.853 121.223 0.010 0.000 2.410 55 L HA 0.075 4.415 4.340 0.000 0.000 0.273 55 L C 0.133 177.007 176.870 0.007 0.000 1.152 55 L CA -0.108 54.755 54.840 0.038 0.000 0.855 55 L CB 0.359 42.480 42.059 0.103 0.000 1.129 55 L HN 0.035 nan 8.230 nan 0.000 0.463 56 D N 1.583 121.975 120.400 -0.013 0.000 2.423 56 D HA 0.139 4.780 4.640 0.000 0.000 0.255 56 D C 0.175 176.441 176.300 -0.057 0.000 1.174 56 D CA -0.404 53.556 54.000 -0.067 0.000 1.008 56 D CB 0.552 41.299 40.800 -0.087 0.000 1.101 56 D HN 0.359 nan 8.370 nan 0.000 0.516 57 N N -0.305 118.331 118.700 -0.107 0.000 2.416 57 N HA 0.106 4.846 4.740 0.000 0.000 0.246 57 N C -0.151 175.175 175.510 -0.305 0.000 1.260 57 N CA 0.494 53.440 53.050 -0.174 0.000 0.897 57 N CB 0.498 38.907 38.487 -0.131 0.000 1.110 57 N HN 0.422 nan 8.380 nan 0.000 0.439 58 T N -3.564 110.698 114.554 -0.487 0.000 2.864 58 T HA 0.272 4.623 4.350 0.000 0.000 0.299 58 T C 1.097 175.565 174.700 -0.386 0.000 1.166 58 T CA -0.533 61.253 62.100 -0.523 0.000 1.007 58 T CB 0.907 69.234 68.868 -0.901 0.000 1.219 58 T HN 0.431 nan 8.240 nan 0.000 0.506 59 T N -1.091 113.304 114.554 -0.266 0.000 3.035 59 T HA -0.026 4.324 4.350 0.000 0.000 0.268 59 T C 1.870 176.476 174.700 -0.156 0.000 1.109 59 T CA 1.313 63.310 62.100 -0.171 0.000 1.119 59 T CB -0.658 68.141 68.868 -0.115 0.000 0.900 59 T HN 0.817 nan 8.240 nan 0.000 0.503 60 S N 0.677 116.247 115.700 -0.217 0.000 2.483 60 S HA 0.345 4.816 4.470 0.000 0.000 0.221 60 S C 0.248 174.845 174.600 -0.006 0.000 1.030 60 S CA -0.795 57.347 58.200 -0.098 0.000 0.925 60 S CB -0.487 62.691 63.200 -0.037 0.000 0.795 60 S HN 0.724 nan 8.310 nan 0.000 0.511 61 F N 0.139 120.043 119.950 -0.076 0.000 2.619 61 F HA 0.808 5.335 4.527 0.000 0.000 0.308 61 F C -0.711 175.033 175.800 -0.094 0.000 1.097 61 F CA -1.611 56.332 58.000 -0.096 0.000 0.953 61 F CB 0.928 39.841 39.000 -0.144 0.000 1.287 61 F HN -0.313 nan 8.300 nan 0.000 0.446 62 R N 1.230 121.842 120.500 0.186 0.000 2.490 62 R HA 0.360 4.700 4.340 0.000 0.000 0.278 62 R C -0.053 176.348 176.300 0.167 0.000 1.069 62 R CA -0.596 55.558 56.100 0.089 0.000 1.080 62 R CB 1.359 31.675 30.300 0.027 0.000 1.030 62 R HN 0.938 nan 8.270 nan 0.000 0.491 63 T N 0.315 114.914 114.554 0.075 0.000 2.907 63 T HA 0.045 4.395 4.350 0.000 0.000 0.298 63 T C 1.033 175.739 174.700 0.010 0.000 1.017 63 T CA -0.166 61.969 62.100 0.057 0.000 1.118 63 T CB 0.462 69.319 68.868 -0.019 0.000 0.948 63 T HN 0.478 nan 8.240 nan 0.000 0.531 64 E N 2.084 122.290 120.200 0.010 0.000 2.409 64 E HA -0.055 4.295 4.350 0.000 0.000 0.198 64 E C 1.830 178.434 176.600 0.007 0.000 1.024 64 E CA 0.634 57.041 56.400 0.011 0.000 0.861 64 E CB 0.156 29.882 29.700 0.043 0.000 0.788 64 E HN 0.639 nan 8.360 nan 0.000 0.521 65 K N 0.628 121.015 120.400 -0.021 0.000 2.362 65 K HA -0.098 4.222 4.320 0.000 0.000 0.200 65 K C 0.652 177.253 176.600 0.002 0.000 1.046 65 K CA 0.725 57.005 56.287 -0.011 0.000 0.952 65 K CB 0.193 32.602 32.500 -0.152 0.000 0.753 65 K HN 0.036 nan 8.250 nan 0.000 0.466 66 D N 0.484 120.861 120.400 -0.038 0.000 2.358 66 D HA 0.101 4.741 4.640 0.000 0.000 0.224 66 D C -0.118 176.092 176.300 -0.150 0.000 1.123 66 D CA 0.081 54.041 54.000 -0.067 0.000 0.833 66 D CB 0.321 41.076 40.800 -0.075 0.000 0.946 66 D HN 0.125 nan 8.370 nan 0.000 0.505 67 A N -0.376 122.371 122.820 -0.122 0.000 2.351 67 A HA 0.284 4.604 4.320 0.000 0.000 0.257 67 A C 0.936 178.431 177.584 -0.148 0.000 1.087 67 A CA -0.407 51.506 52.037 -0.207 0.000 0.798 67 A CB 0.147 19.093 19.000 -0.090 0.000 1.033 67 A HN 0.071 nan 8.150 nan 0.000 0.488 68 F N 1.383 121.369 119.950 0.060 0.000 2.154 68 F HA -0.161 4.366 4.527 0.000 0.000 0.301 68 F C 2.425 178.274 175.800 0.082 0.000 1.087 68 F CA 1.762 59.814 58.000 0.086 0.000 1.274 68 F CB -0.239 38.818 39.000 0.095 0.000 1.009 68 F HN 0.654 nan 8.300 nan 0.000 0.485 69 G N -1.122 107.778 108.800 0.166 0.000 2.712 69 G HA2 -0.109 3.852 3.960 0.000 0.000 0.212 69 G HA3 -0.109 3.852 3.960 0.000 0.000 0.212 69 G C 1.380 176.384 174.900 0.173 0.000 1.142 69 G CA 0.425 45.572 45.100 0.078 0.000 0.789 69 G HN 0.247 nan 8.290 nan 0.000 0.535 70 N N 0.395 119.189 118.700 0.156 0.000 2.516 70 N HA 0.132 4.873 4.740 0.000 0.000 0.197 70 N C 1.224 176.853 175.510 0.198 0.000 1.064 70 N CA 0.313 53.498 53.050 0.225 0.000 0.866 70 N CB 0.117 38.733 38.487 0.215 0.000 1.255 70 N HN 0.186 nan 8.380 nan 0.000 0.447 71 A N 1.882 124.788 122.820 0.143 0.000 2.567 71 A HA 0.030 4.350 4.320 0.000 0.000 0.240 71 A C 0.813 178.494 177.584 0.160 0.000 1.053 71 A CA 0.242 52.355 52.037 0.126 0.000 0.755 71 A CB -0.529 18.521 19.000 0.083 0.000 0.978 71 A HN 0.499 nan 8.150 nan 0.000 0.507 72 N N 0.462 119.246 118.700 0.140 0.000 2.710 72 N HA -0.198 4.542 4.740 0.000 0.000 0.249 72 N C 0.381 175.987 175.510 0.160 0.000 1.059 72 N CA 1.729 54.858 53.050 0.132 0.000 0.720 72 N CB -0.939 37.616 38.487 0.113 0.000 0.983 72 N HN 0.768 nan 8.380 nan 0.000 0.544 73 S N -2.232 113.574 115.700 0.177 0.000 4.193 73 S HA 0.546 5.016 4.470 0.000 0.000 0.211 73 S C 0.122 174.798 174.600 0.128 0.000 1.162 73 S CA 0.416 58.727 58.200 0.185 0.000 1.039 73 S CB -0.418 62.929 63.200 0.246 0.000 1.371 73 S HN 0.660 nan 8.310 nan 0.000 0.550 74 A N 3.089 125.996 122.820 0.146 0.000 2.483 74 A HA 0.602 4.922 4.320 0.000 0.000 0.238 74 A C 0.317 177.886 177.584 -0.024 0.000 1.070 74 A CA 0.013 52.076 52.037 0.043 0.000 0.770 74 A CB -0.068 19.038 19.000 0.176 0.000 1.008 74 A HN 0.740 nan 8.150 nan 0.000 0.497 75 R N 0.104 120.443 120.500 -0.268 0.000 2.766 75 R HA 0.697 5.037 4.340 0.000 0.000 0.270 75 R C 0.416 176.445 176.300 -0.452 0.000 1.035 75 R CA -0.383 55.556 56.100 -0.269 0.000 0.911 75 R CB 0.506 30.755 30.300 -0.086 0.000 1.243 75 R HN 2.071 nan 8.270 nan 0.000 0.460 76 G N -0.287 108.349 108.800 -0.273 0.000 2.175 76 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 76 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 76 G C 0.317 175.108 174.900 -0.181 0.000 0.982 76 G CA 0.293 45.266 45.100 -0.213 0.000 0.641 76 G HN 0.505 nan 8.290 nan 0.000 0.527 77 F N 1.347 121.305 119.950 0.012 0.000 2.120 77 F HA -0.014 4.513 4.527 0.000 0.000 0.300 77 F C 0.721 176.527 175.800 0.010 0.000 1.095 77 F CA 1.932 59.941 58.000 0.015 0.000 1.249 77 F CB -1.157 37.854 39.000 0.019 0.000 0.995 77 F HN 0.253 nan 8.300 nan 0.000 0.480 78 P HA -0.130 nan 4.420 nan 0.000 0.217 78 P C 1.792 179.127 177.300 0.059 0.000 1.150 78 P CA 1.227 64.388 63.100 0.101 0.000 0.832 78 P CB -0.025 31.721 31.700 0.076 0.000 0.787 79 V N -0.220 119.714 119.914 0.033 0.000 2.407 79 V HA -0.209 3.911 4.120 0.000 0.000 0.248 79 V C 2.277 178.378 176.094 0.012 0.000 1.055 79 V CA 1.455 63.760 62.300 0.008 0.000 1.049 79 V CB -1.063 30.749 31.823 -0.018 0.000 0.662 79 V HN 0.053 nan 8.190 nan 0.000 0.455 80 I N 0.257 120.843 120.570 0.028 0.000 2.252 80 I HA -0.173 3.997 4.170 0.000 0.000 0.245 80 I C 2.288 178.430 176.117 0.041 0.000 1.102 80 I CA 1.487 62.809 61.300 0.036 0.000 1.385 80 I CB -1.323 36.722 38.000 0.074 0.000 1.064 80 I HN 0.344 nan 8.210 nan 0.000 0.414 81 D N 0.442 120.876 120.400 0.058 0.000 2.149 81 D HA -0.204 4.436 4.640 0.000 0.000 0.198 81 D C 2.265 178.578 176.300 0.022 0.000 0.990 81 D CA 0.970 54.996 54.000 0.043 0.000 0.839 81 D CB -0.187 40.642 40.800 0.049 0.000 0.948 81 D HN 0.321 nan 8.370 nan 0.000 0.460 82 R N 0.607 121.118 120.500 0.018 0.000 2.070 82 R HA -0.121 4.219 4.340 0.000 0.000 0.233 82 R C 2.572 178.870 176.300 -0.003 0.000 1.137 82 R CA 1.629 57.733 56.100 0.006 0.000 0.945 82 R CB -0.158 30.145 30.300 0.005 0.000 0.845 82 R HN 0.217 nan 8.270 nan 0.000 0.430 83 M N -0.172 119.423 119.600 -0.008 0.000 2.229 83 M HA -0.032 4.448 4.480 0.000 0.000 0.264 83 M C 2.033 178.320 176.300 -0.023 0.000 1.063 83 M CA 1.661 56.949 55.300 -0.020 0.000 1.114 83 M CB -0.315 32.269 32.600 -0.027 0.000 1.387 83 M HN -0.126 nan 8.290 nan 0.000 0.420 84 K N 1.672 122.065 120.400 -0.012 0.000 2.032 84 K HA -0.016 4.304 4.320 0.000 0.000 0.209 84 K C 2.045 178.636 176.600 -0.016 0.000 1.048 84 K CA 2.209 58.488 56.287 -0.013 0.000 0.927 84 K CB -0.814 31.689 32.500 0.005 0.000 0.712 84 K HN 0.421 nan 8.250 nan 0.000 0.441 85 A N 0.508 123.323 122.820 -0.008 0.000 1.902 85 A HA -0.025 4.295 4.320 0.000 0.000 0.217 85 A C 2.399 179.974 177.584 -0.016 0.000 1.181 85 A CA 2.119 54.150 52.037 -0.008 0.000 0.623 85 A CB -1.104 17.894 19.000 -0.003 0.000 0.818 85 A HN 0.458 nan 8.150 nan 0.000 0.443 86 A N -0.597 122.212 122.820 -0.019 0.000 1.877 86 A HA 0.001 4.321 4.320 0.000 0.000 0.216 86 A C 2.216 179.781 177.584 -0.033 0.000 1.186 86 A CA 1.787 53.810 52.037 -0.023 0.000 0.620 86 A CB -0.937 18.049 19.000 -0.024 0.000 0.822 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 V N 0.256 120.144 119.914 -0.043 0.000 2.407 87 V HA -0.189 3.931 4.120 0.000 0.000 0.248 87 V C 2.500 178.560 176.094 -0.056 0.000 1.055 87 V CA 1.989 64.251 62.300 -0.063 0.000 1.049 87 V CB -0.696 31.073 31.823 -0.089 0.000 0.662 87 V HN 0.489 nan 8.190 nan 0.000 0.455 88 E N 0.153 120.329 120.200 -0.041 0.000 2.153 88 E HA -0.136 4.214 4.350 0.000 0.000 0.194 88 E C 2.475 179.060 176.600 -0.024 0.000 0.988 88 E CA 1.363 57.745 56.400 -0.030 0.000 0.811 88 E CB -0.201 29.488 29.700 -0.018 0.000 0.746 88 E HN 0.565 nan 8.360 nan 0.000 0.466 89 S N 0.401 116.087 115.700 -0.023 0.000 2.371 89 S HA -0.035 4.435 4.470 0.000 0.000 0.224 89 S C 1.982 176.570 174.600 -0.020 0.000 1.029 89 S CA 0.896 59.086 58.200 -0.018 0.000 0.978 89 S CB 0.051 63.241 63.200 -0.016 0.000 0.833 89 S HN 0.376 nan 8.310 nan 0.000 0.466 90 A N -0.386 122.418 122.820 -0.027 0.000 2.016 90 A HA 0.101 4.422 4.320 0.000 0.000 0.217 90 A C 0.936 178.502 177.584 -0.030 0.000 1.162 90 A CA 0.561 52.581 52.037 -0.028 0.000 0.662 90 A CB -0.170 18.809 19.000 -0.034 0.000 0.812 90 A HN 0.540 nan 8.150 nan 0.000 0.450 91 c N -0.110 118.468 118.600 -0.038 0.000 3.362 91 c HA 0.372 4.942 4.570 0.000 0.000 0.276 91 c C -2.942 171.130 174.090 -0.030 0.000 1.102 91 c CA -1.574 54.733 56.329 -0.037 0.000 1.361 91 c CB 0.237 42.711 42.510 -0.061 0.000 1.822 91 c HN 0.228 nan 8.230 nan 0.000 0.538 92 P HA 0.060 nan 4.420 nan 0.000 0.260 92 P C 0.324 177.625 177.300 0.001 0.000 1.172 92 P CA 0.831 63.927 63.100 -0.008 0.000 0.760 92 P CB 0.236 31.934 31.700 -0.003 0.000 0.773 93 R N 0.843 121.345 120.500 0.005 0.000 3.322 93 R HA -0.183 4.157 4.340 0.000 0.000 0.253 93 R C 0.375 176.699 176.300 0.039 0.000 0.987 93 R CA 0.897 57.010 56.100 0.021 0.000 0.666 93 R CB -2.662 27.653 30.300 0.025 0.000 1.072 93 R HN 0.525 nan 8.270 nan 0.000 0.447 94 T N -1.677 112.891 114.554 0.023 0.000 3.138 94 T HA 0.127 4.477 4.350 0.000 0.000 0.245 94 T C 0.665 175.408 174.700 0.072 0.000 0.982 94 T CA 0.335 62.472 62.100 0.062 0.000 1.134 94 T CB 0.628 69.505 68.868 0.016 0.000 1.032 94 T HN 0.057 nan 8.240 nan 0.000 0.442 95 V N 4.334 124.170 119.914 -0.130 0.000 2.432 95 V HA 0.453 4.573 4.120 0.000 0.000 0.275 95 V C 0.503 176.580 176.094 -0.029 0.000 1.043 95 V CA -0.995 61.148 62.300 -0.262 0.000 0.925 95 V CB 0.969 32.501 31.823 -0.485 0.000 0.985 95 V HN 0.588 nan 8.190 nan 0.000 0.466 96 S N 3.404 119.162 115.700 0.098 0.000 2.600 96 S HA 0.092 4.563 4.470 0.000 0.000 0.265 96 S C 1.170 175.800 174.600 0.051 0.000 1.325 96 S CA -0.471 57.780 58.200 0.084 0.000 1.002 96 S CB 0.940 64.204 63.200 0.107 0.000 0.921 96 S HN 0.718 nan 8.310 nan 0.000 0.554 97 c N 1.070 119.699 118.600 0.049 0.000 2.440 97 c HA 0.086 4.656 4.570 0.000 0.000 0.278 97 c C 3.140 177.270 174.090 0.066 0.000 1.295 97 c CA 0.795 57.154 56.329 0.050 0.000 1.738 97 c CB -2.062 40.483 42.510 0.057 0.000 1.987 97 c HN 1.005 nan 8.230 nan 0.000 0.492 98 A N 0.958 123.821 122.820 0.073 0.000 1.883 98 A HA -0.223 4.097 4.320 0.000 0.000 0.217 98 A C 1.817 179.454 177.584 0.088 0.000 1.186 98 A CA 2.266 54.355 52.037 0.087 0.000 0.624 98 A CB -0.624 18.417 19.000 0.068 0.000 0.822 98 A HN 0.503 nan 8.150 nan 0.000 0.444 99 D N -0.688 119.760 120.400 0.081 0.000 2.117 99 D HA -0.091 4.549 4.640 0.000 0.000 0.198 99 D C 1.858 178.185 176.300 0.045 0.000 0.982 99 D CA 1.035 55.091 54.000 0.093 0.000 0.828 99 D CB -0.364 40.572 40.800 0.227 0.000 0.967 99 D HN 0.305 nan 8.370 nan 0.000 0.464 100 L N 0.485 121.721 121.223 0.023 0.000 2.042 100 L HA -0.147 4.193 4.340 0.000 0.000 0.210 100 L C 2.099 178.951 176.870 -0.029 0.000 1.076 100 L CA 1.297 56.124 54.840 -0.021 0.000 0.749 100 L CB -0.526 41.520 42.059 -0.022 0.000 0.893 100 L HN 0.031 nan 8.230 nan 0.000 0.432 101 L N -1.287 119.941 121.223 0.008 0.000 2.141 101 L HA -0.146 4.194 4.340 0.000 0.000 0.209 101 L C 2.280 179.082 176.870 -0.113 0.000 1.094 101 L CA 2.221 57.069 54.840 0.013 0.000 0.763 101 L CB -0.921 41.209 42.059 0.117 0.000 0.908 101 L HN 0.319 nan 8.230 nan 0.000 0.437 102 T N -0.204 114.251 114.554 -0.165 0.000 2.737 102 T HA -0.121 4.229 4.350 0.000 0.000 0.265 102 T C 1.967 176.443 174.700 -0.374 0.000 1.038 102 T CA 1.954 63.758 62.100 -0.494 0.000 1.144 102 T CB -0.266 68.498 68.868 -0.173 0.000 0.866 102 T HN 0.307 nan 8.240 nan 0.000 0.434 103 I N 1.438 121.882 120.570 -0.208 0.000 2.226 103 I HA -0.155 4.015 4.170 0.000 0.000 0.245 103 I C 2.963 178.954 176.117 -0.210 0.000 1.100 103 I CA 1.056 62.234 61.300 -0.205 0.000 1.374 103 I CB -0.529 37.397 38.000 -0.123 0.000 1.057 103 I HN 0.184 nan 8.210 nan 0.000 0.413 104 A N 0.863 123.589 122.820 -0.157 0.000 1.940 104 A HA -0.190 4.130 4.320 0.000 0.000 0.219 104 A C 2.536 180.044 177.584 -0.127 0.000 1.176 104 A CA 1.975 53.940 52.037 -0.120 0.000 0.631 104 A CB -0.757 18.198 19.000 -0.075 0.000 0.814 104 A HN 0.451 nan 8.150 nan 0.000 0.446 105 A N -1.112 121.606 122.820 -0.170 0.000 1.873 105 A HA -0.190 4.130 4.320 0.000 0.000 0.215 105 A C 2.218 179.719 177.584 -0.138 0.000 1.186 105 A CA 1.723 53.692 52.037 -0.112 0.000 0.616 105 A CB -0.541 18.353 19.000 -0.176 0.000 0.823 105 A HN 0.545 nan 8.150 nan 0.000 0.442 106 Q N -0.629 118.994 119.800 -0.296 0.000 2.050 106 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 106 Q C 2.032 177.786 176.000 -0.409 0.000 0.980 106 Q CA 1.854 57.342 55.803 -0.525 0.000 0.840 106 Q CB -0.304 27.905 28.738 -0.883 0.000 0.898 106 Q HN 0.655 nan 8.270 nan 0.000 0.424 107 Q N -0.104 119.521 119.800 -0.292 0.000 2.167 107 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 107 Q C 2.221 178.145 176.000 -0.127 0.000 0.970 107 Q CA 1.254 56.937 55.803 -0.201 0.000 0.855 107 Q CB -0.201 28.446 28.738 -0.152 0.000 0.911 107 Q HN 0.293 nan 8.270 nan 0.000 0.438 108 S N 0.440 116.088 115.700 -0.087 0.000 2.356 108 S HA -0.099 4.371 4.470 0.000 0.000 0.223 108 S C 2.211 176.814 174.600 0.006 0.000 1.032 108 S CA 1.120 59.320 58.200 -0.000 0.000 1.005 108 S CB -0.233 62.996 63.200 0.049 0.000 0.867 108 S HN 0.139 nan 8.310 nan 0.000 0.449 109 V N 1.762 121.617 119.914 -0.100 0.000 2.287 109 V HA -0.209 3.911 4.120 0.000 0.000 0.248 109 V C 2.539 178.413 176.094 -0.366 0.000 1.053 109 V CA 2.217 64.290 62.300 -0.378 0.000 1.027 109 V CB -1.355 30.190 31.823 -0.463 0.000 0.646 109 V HN 0.519 nan 8.190 nan 0.000 0.447 110 T N 0.288 114.700 114.554 -0.237 0.000 2.708 110 T HA -0.132 4.218 4.350 0.000 0.000 0.266 110 T C 1.890 176.545 174.700 -0.076 0.000 1.037 110 T CA 1.483 63.489 62.100 -0.156 0.000 1.146 110 T CB -0.318 68.466 68.868 -0.139 0.000 0.865 110 T HN 0.288 nan 8.240 nan 0.000 0.435 111 L N 0.687 121.879 121.223 -0.051 0.000 2.131 111 L HA -0.039 4.302 4.340 0.000 0.000 0.210 111 L C 2.687 179.586 176.870 0.047 0.000 1.092 111 L CA 0.950 55.791 54.840 0.001 0.000 0.759 111 L CB -0.493 41.569 42.059 0.006 0.000 0.903 111 L HN 0.241 nan 8.230 nan 0.000 0.435 112 A N -0.693 122.168 122.820 0.069 0.000 2.238 112 A HA 0.300 4.620 4.320 0.000 0.000 0.208 112 A C 1.631 179.289 177.584 0.124 0.000 1.177 112 A CA 0.760 52.888 52.037 0.151 0.000 0.804 112 A CB -0.369 18.808 19.000 0.293 0.000 0.823 112 A HN 0.533 nan 8.150 nan 0.000 0.482 113 G N -2.266 106.578 108.800 0.072 0.000 2.163 113 G HA2 -0.007 3.953 3.960 0.000 0.000 0.213 113 G HA3 -0.007 3.953 3.960 0.000 0.000 0.213 113 G C 0.690 175.682 174.900 0.153 0.000 0.991 113 G CA 0.166 45.340 45.100 0.122 0.000 0.653 113 G HN 1.271 nan 8.290 nan 0.000 0.518 114 G N 0.148 108.891 108.800 -0.095 0.000 2.543 114 G HA2 0.728 4.688 3.960 0.000 0.000 0.290 114 G HA3 0.728 4.688 3.960 0.000 0.000 0.290 114 G C -1.530 173.099 174.900 -0.451 0.000 1.310 114 G CA -0.487 44.315 45.100 -0.497 0.000 1.025 114 G HN 0.273 nan 8.290 nan 0.000 0.502 115 P HA 0.160 nan 4.420 nan 0.000 0.271 115 P C -0.527 176.821 177.300 0.081 0.000 1.233 115 P CA 0.016 62.979 63.100 -0.229 0.000 0.789 115 P CB 1.319 32.808 31.700 -0.350 0.000 0.951 116 S N 1.124 116.938 115.700 0.190 0.000 2.502 116 S HA 0.752 5.222 4.470 0.000 0.000 0.304 116 S C -1.498 173.290 174.600 0.313 0.000 1.097 116 S CA -0.579 57.719 58.200 0.163 0.000 1.045 116 S CB 0.082 63.313 63.200 0.052 0.000 1.019 116 S HN 0.630 nan 8.310 nan 0.000 0.481 117 W N 3.483 124.738 121.300 -0.075 0.000 2.989 117 W HA 0.606 5.266 4.660 0.001 0.000 0.344 117 W C -1.862 174.627 176.519 -0.050 0.000 1.233 117 W CA -1.082 56.229 57.345 -0.056 0.000 1.187 117 W CB 0.538 29.959 29.460 -0.065 0.000 1.443 117 W HN 0.490 nan 8.180 nan 0.000 0.573 118 R N 2.717 123.210 120.500 -0.011 0.000 2.198 118 R HA 0.451 4.792 4.340 0.000 0.000 0.339 118 R C 0.102 176.375 176.300 -0.045 0.000 1.020 118 R CA -0.795 55.232 56.100 -0.122 0.000 0.864 118 R CB 1.316 31.611 30.300 -0.007 0.000 1.105 118 R HN 0.531 nan 8.270 nan 0.000 0.463 119 V N 1.404 121.183 119.914 -0.225 0.000 2.811 119 V HA 0.314 4.434 4.120 0.000 0.000 0.302 119 V C -2.214 173.898 176.094 0.030 0.000 1.063 119 V CA -2.119 60.175 62.300 -0.012 0.000 1.088 119 V CB 0.506 32.266 31.823 -0.104 0.000 0.982 119 V HN 0.525 nan 8.190 nan 0.000 0.485 120 P HA 0.421 nan 4.420 nan 0.000 0.269 120 P C -0.661 176.628 177.300 -0.019 0.000 1.209 120 P CA 0.109 63.224 63.100 0.026 0.000 0.776 120 P CB 0.521 32.238 31.700 0.029 0.000 0.876 121 L N 1.108 122.289 121.223 -0.070 0.000 2.303 121 L HA 0.760 5.100 4.340 0.000 0.000 0.256 121 L C 1.078 177.642 176.870 -0.509 0.000 1.034 121 L CA -0.567 54.166 54.840 -0.178 0.000 0.832 121 L CB 1.987 43.991 42.059 -0.091 0.000 1.403 121 L HN 0.633 nan 8.230 nan 0.000 0.419 122 G N 0.250 108.527 108.800 -0.871 0.000 2.234 122 G HA2 -0.129 3.831 3.960 0.000 0.000 0.153 122 G HA3 -0.129 3.831 3.960 0.000 0.000 0.153 122 G C 0.038 174.542 174.900 -0.659 0.000 1.013 122 G CA -0.690 43.524 45.100 -1.476 0.000 0.712 122 G HN 0.453 nan 8.290 nan 0.000 0.491 123 R N 0.290 120.588 120.500 -0.337 0.000 2.641 123 R HA 0.689 5.029 4.340 0.000 0.000 0.269 123 R C 0.443 176.692 176.300 -0.084 0.000 1.074 123 R CA 0.048 56.059 56.100 -0.149 0.000 1.133 123 R CB 0.666 30.934 30.300 -0.054 0.000 1.029 123 R HN 0.242 nan 8.270 nan 0.000 0.488 124 R N 0.398 120.875 120.500 -0.039 0.000 2.892 124 R HA 0.254 4.594 4.340 0.000 0.000 0.265 124 R C -1.002 175.312 176.300 0.024 0.000 1.025 124 R CA -0.989 55.115 56.100 0.006 0.000 0.982 124 R CB 1.355 31.660 30.300 0.009 0.000 1.185 124 R HN 0.520 nan 8.270 nan 0.000 0.484 125 D N 1.075 121.498 120.400 0.038 0.000 2.304 125 D HA 0.069 4.709 4.640 0.000 0.000 0.250 125 D C 0.211 176.533 176.300 0.035 0.000 1.107 125 D CA 0.020 54.044 54.000 0.041 0.000 0.885 125 D CB 1.384 42.211 40.800 0.044 0.000 1.192 125 D HN 0.495 nan 8.370 nan 0.000 0.436 126 S N 1.167 116.891 115.700 0.040 0.000 2.587 126 S HA 0.130 4.600 4.470 0.000 0.000 0.260 126 S C 0.895 175.486 174.600 -0.015 0.000 1.353 126 S CA -0.443 57.778 58.200 0.035 0.000 0.995 126 S CB 0.600 63.849 63.200 0.083 0.000 0.912 126 S HN 0.454 nan 8.310 nan 0.000 0.568 127 L N 0.865 122.059 121.223 -0.049 0.000 2.818 127 L HA 0.342 4.682 4.340 0.000 0.000 0.243 127 L C 0.536 177.275 176.870 -0.218 0.000 1.185 127 L CA -0.244 54.554 54.840 -0.070 0.000 0.988 127 L CB -0.760 41.283 42.059 -0.026 0.000 1.292 127 L HN 0.851 nan 8.230 nan 0.000 0.519 128 Q N -1.165 118.359 119.800 -0.459 0.000 2.776 128 Q HA 0.697 5.037 4.340 0.000 0.000 0.289 128 Q C -1.767 173.454 176.000 -1.299 0.000 0.912 128 Q CA -0.881 54.248 55.803 -1.122 0.000 0.789 128 Q CB 1.776 29.920 28.738 -0.991 0.000 1.498 128 Q HN -0.066 nan 8.270 nan 0.000 0.408 129 A N 0.816 122.626 122.820 -1.685 0.000 2.311 129 A HA 0.850 5.170 4.320 0.000 0.000 0.334 129 A C -1.297 175.671 177.584 -1.026 0.000 1.139 129 A CA -0.682 50.790 52.037 -0.943 0.000 0.830 129 A CB 0.616 19.396 19.000 -0.366 0.000 1.234 129 A HN 0.525 nan 8.150 nan 0.000 0.483 130 F N 2.049 121.907 119.950 -0.154 0.000 2.550 130 F HA 0.262 4.789 4.527 0.000 0.000 0.348 130 F C 0.852 176.618 175.800 -0.056 0.000 1.219 130 F CA -0.486 57.455 58.000 -0.099 0.000 1.203 130 F CB 1.007 39.952 39.000 -0.092 0.000 1.436 130 F HN 0.503 nan 8.300 nan 0.000 0.541 131 L N 1.114 122.377 121.223 0.067 0.000 1.989 131 L HA -0.164 4.176 4.340 0.000 0.000 0.211 131 L C 1.872 178.766 176.870 0.040 0.000 1.071 131 L CA 2.151 57.011 54.840 0.033 0.000 0.749 131 L CB -0.371 41.689 42.059 0.002 0.000 0.890 131 L HN 0.348 nan 8.230 nan 0.000 0.431 132 D N -0.616 119.822 120.400 0.063 0.000 2.123 132 D HA -0.201 4.439 4.640 0.000 0.000 0.196 132 D C 2.212 178.559 176.300 0.079 0.000 0.992 132 D CA 1.475 55.517 54.000 0.070 0.000 0.833 132 D CB -0.199 40.646 40.800 0.076 0.000 0.954 132 D HN 0.313 nan 8.370 nan 0.000 0.455 133 L N 0.768 122.046 121.223 0.092 0.000 2.141 133 L HA -0.037 4.303 4.340 0.000 0.000 0.209 133 L C 2.111 179.000 176.870 0.031 0.000 1.094 133 L CA 1.278 56.146 54.840 0.048 0.000 0.763 133 L CB -0.509 41.551 42.059 0.003 0.000 0.908 133 L HN -0.062 nan 8.230 nan 0.000 0.437 134 A N -0.805 122.039 122.820 0.040 0.000 1.929 134 A HA -0.151 4.169 4.320 0.000 0.000 0.216 134 A C 2.037 179.627 177.584 0.012 0.000 1.176 134 A CA 1.516 53.550 52.037 -0.005 0.000 0.628 134 A CB -0.584 18.406 19.000 -0.017 0.000 0.816 134 A HN 0.536 nan 8.150 nan 0.000 0.444 135 N N 0.239 118.975 118.700 0.060 0.000 2.331 135 N HA -0.017 4.724 4.740 0.000 0.000 0.180 135 N C 1.664 177.284 175.510 0.184 0.000 1.019 135 N CA 1.301 54.450 53.050 0.165 0.000 0.881 135 N CB -0.277 38.340 38.487 0.216 0.000 0.972 135 N HN 0.488 nan 8.380 nan 0.000 0.435 136 A N 0.408 123.306 122.820 0.130 0.000 1.984 136 A HA 0.081 4.401 4.320 0.000 0.000 0.214 136 A C 1.899 179.564 177.584 0.134 0.000 1.173 136 A CA 0.710 52.828 52.037 0.135 0.000 0.673 136 A CB 0.006 19.065 19.000 0.098 0.000 0.830 136 A HN 0.133 nan 8.150 nan 0.000 0.453 137 N N -0.086 118.669 118.700 0.091 0.000 2.336 137 N HA 0.126 4.866 4.740 0.000 0.000 0.177 137 N C 0.299 175.903 175.510 0.157 0.000 1.018 137 N CA 0.232 53.347 53.050 0.107 0.000 0.878 137 N CB -0.336 38.173 38.487 0.035 0.000 0.997 137 N HN 0.365 nan 8.380 nan 0.000 0.433 138 L N 3.767 125.005 121.223 0.024 0.000 2.534 138 L HA 0.120 4.460 4.340 0.000 0.000 0.271 138 L C -1.823 174.995 176.870 -0.087 0.000 1.178 138 L CA -1.204 53.564 54.840 -0.120 0.000 0.907 138 L CB 0.056 41.918 42.059 -0.328 0.000 1.164 138 L HN 0.033 nan 8.230 nan 0.000 0.482 139 P HA 0.060 nan 4.420 nan 0.000 0.272 139 P C -1.109 175.741 177.300 -0.750 0.000 1.230 139 P CA -0.387 62.511 63.100 -0.336 0.000 0.788 139 P CB 0.914 32.656 31.700 0.070 0.000 0.949 140 Q N 1.446 120.247 119.800 -1.666 0.000 2.301 140 Q HA 0.254 4.594 4.340 0.000 0.000 0.267 140 Q C -1.575 173.820 176.000 -1.008 0.000 1.035 140 Q CA -1.919 53.063 55.803 -1.367 0.000 0.856 140 Q CB 1.621 29.200 28.738 -1.930 0.000 1.337 140 Q HN 0.356 nan 8.270 nan 0.000 0.450 141 P HA -0.120 nan 4.420 nan 0.000 0.222 141 P C 0.709 177.991 177.300 -0.029 0.000 1.147 141 P CA 1.264 64.228 63.100 -0.228 0.000 0.790 141 P CB 0.002 31.618 31.700 -0.140 0.000 0.780 142 F N -3.156 116.875 119.950 0.134 0.000 2.693 142 F HA 0.382 4.909 4.527 0.000 0.000 0.303 142 F C 0.788 176.806 175.800 0.363 0.000 1.097 142 F CA -2.001 56.144 58.000 0.242 0.000 1.330 142 F CB -1.559 37.561 39.000 0.201 0.000 1.067 142 F HN -0.316 nan 8.300 nan 0.000 0.565 143 F N 2.489 122.463 119.950 0.039 0.000 2.553 143 F HA 0.169 4.696 4.527 0.000 0.000 0.356 143 F C 1.585 177.479 175.800 0.157 0.000 1.142 143 F CA -0.480 57.590 58.000 0.116 0.000 1.322 143 F CB 0.837 39.858 39.000 0.035 0.000 1.126 143 F HN 0.077 nan 8.300 nan 0.000 0.599 144 T N 0.930 115.641 114.554 0.263 0.000 2.788 144 T HA 0.133 4.483 4.350 0.000 0.000 0.280 144 T C 0.845 175.635 174.700 0.151 0.000 0.984 144 T CA -0.976 61.235 62.100 0.184 0.000 0.972 144 T CB 1.231 70.165 68.868 0.109 0.000 1.039 144 T HN 0.511 nan 8.240 nan 0.000 0.530 145 L N 1.524 122.817 121.223 0.117 0.000 2.042 145 L HA 0.138 4.478 4.340 0.000 0.000 0.210 145 L C -0.882 176.025 176.870 0.061 0.000 1.076 145 L CA 1.736 56.629 54.840 0.087 0.000 0.749 145 L CB -1.710 40.386 42.059 0.061 0.000 0.893 145 L HN 0.542 nan 8.230 nan 0.000 0.432 146 P HA -0.193 nan 4.420 nan 0.000 0.215 146 P C 1.488 178.792 177.300 0.006 0.000 1.153 146 P CA 1.568 64.679 63.100 0.019 0.000 0.853 146 P CB -0.045 31.658 31.700 0.005 0.000 0.788 147 Q N -0.956 118.822 119.800 -0.036 0.000 2.119 147 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 147 Q C 2.202 178.236 176.000 0.057 0.000 0.972 147 Q CA 1.068 56.774 55.803 -0.161 0.000 0.847 147 Q CB -0.668 27.743 28.738 -0.545 0.000 0.903 147 Q HN 0.283 nan 8.270 nan 0.000 0.433 148 L N 0.708 122.052 121.223 0.201 0.000 2.017 148 L HA -0.226 4.114 4.340 0.000 0.000 0.208 148 L C 2.312 179.314 176.870 0.220 0.000 1.073 148 L CA 1.393 56.416 54.840 0.306 0.000 0.745 148 L CB -0.347 41.819 42.059 0.179 0.000 0.894 148 L HN 0.146 nan 8.230 nan 0.000 0.432 149 K N -0.229 120.235 120.400 0.107 0.000 2.057 149 K HA -0.186 4.134 4.320 0.000 0.000 0.207 149 K C 1.743 178.445 176.600 0.171 0.000 1.049 149 K CA 1.574 57.917 56.287 0.094 0.000 0.931 149 K CB -0.225 32.304 32.500 0.048 0.000 0.714 149 K HN 0.257 nan 8.250 nan 0.000 0.440 150 D N 0.390 120.872 120.400 0.136 0.000 2.117 150 D HA -0.144 4.496 4.640 0.000 0.000 0.197 150 D C 2.117 178.532 176.300 0.192 0.000 0.987 150 D CA 1.706 55.777 54.000 0.119 0.000 0.829 150 D CB -0.319 40.510 40.800 0.048 0.000 0.961 150 D HN 0.204 nan 8.370 nan 0.000 0.460 151 S N -0.137 115.752 115.700 0.314 0.000 2.368 151 S HA -0.170 4.300 4.470 0.000 0.000 0.225 151 S C 2.062 176.910 174.600 0.413 0.000 1.030 151 S CA 0.686 59.136 58.200 0.417 0.000 0.999 151 S CB -0.726 62.857 63.200 0.638 0.000 0.844 151 S HN 0.082 nan 8.310 nan 0.000 0.459 152 F N 2.289 122.386 119.950 0.246 0.000 2.163 152 F HA 0.225 4.752 4.527 0.000 0.000 0.297 152 F C 2.768 178.566 175.800 -0.003 0.000 1.094 152 F CA 0.803 58.909 58.000 0.178 0.000 1.290 152 F CB -0.507 38.637 39.000 0.240 0.000 1.017 152 F HN 0.111 nan 8.300 nan 0.000 0.483 153 R N -0.186 120.441 120.500 0.212 0.000 2.120 153 R HA -0.195 4.145 4.340 0.000 0.000 0.234 153 R C 1.876 178.178 176.300 0.003 0.000 1.123 153 R CA 1.388 57.539 56.100 0.086 0.000 0.975 153 R CB -0.680 29.670 30.300 0.083 0.000 0.866 153 R HN 0.254 nan 8.270 nan 0.000 0.446 154 N N 0.642 119.343 118.700 0.003 0.000 2.166 154 N HA -0.137 4.603 4.740 0.000 0.000 0.186 154 N C 1.545 176.968 175.510 -0.145 0.000 1.019 154 N CA 1.513 54.535 53.050 -0.046 0.000 0.856 154 N CB 0.159 38.643 38.487 -0.005 0.000 0.993 154 N HN 0.154 nan 8.380 nan 0.000 0.426 155 V N -4.555 115.191 119.914 -0.281 0.000 3.608 155 V HA 0.521 4.642 4.120 0.000 0.000 0.269 155 V C 1.258 177.169 176.094 -0.305 0.000 1.245 155 V CA 0.635 62.689 62.300 -0.411 0.000 1.138 155 V CB -0.129 31.165 31.823 -0.881 0.000 0.841 155 V HN 0.334 nan 8.190 nan 0.000 0.451 156 G N 0.476 109.158 108.800 -0.197 0.000 2.183 156 G HA2 -0.130 3.831 3.960 0.000 0.000 0.168 156 G HA3 -0.130 3.831 3.960 0.000 0.000 0.168 156 G C -0.212 174.649 174.900 -0.064 0.000 1.008 156 G CA -0.101 44.928 45.100 -0.119 0.000 0.677 156 G HN 0.461 nan 8.290 nan 0.000 0.498 157 L N 1.647 122.850 121.223 -0.034 0.000 2.297 157 L HA 0.423 4.763 4.340 0.000 0.000 0.277 157 L C 0.909 177.861 176.870 0.138 0.000 1.040 157 L CA -0.952 53.937 54.840 0.082 0.000 0.867 157 L CB 0.936 43.109 42.059 0.190 0.000 1.244 157 L HN -0.035 nan 8.230 nan 0.000 0.433 158 N N 1.660 120.410 118.700 0.084 0.000 2.416 158 N HA 0.017 4.757 4.740 0.000 0.000 0.177 158 N C 0.458 176.016 175.510 0.080 0.000 1.036 158 N CA 0.514 53.610 53.050 0.076 0.000 0.901 158 N CB 0.240 38.752 38.487 0.043 0.000 0.976 158 N HN 0.479 nan 8.380 nan 0.000 0.444 159 R N 0.529 121.081 120.500 0.087 0.000 2.389 159 R HA 0.215 4.555 4.340 0.000 0.000 0.295 159 R C 1.067 177.415 176.300 0.081 0.000 1.075 159 R CA -0.108 56.038 56.100 0.076 0.000 1.005 159 R CB 0.640 30.984 30.300 0.073 0.000 0.987 159 R HN -0.033 nan 8.270 nan 0.000 0.452 160 S N 1.131 116.861 115.700 0.050 0.000 2.419 160 S HA -0.160 4.310 4.470 0.000 0.000 0.233 160 S C 1.903 176.537 174.600 0.056 0.000 1.016 160 S CA 1.616 59.833 58.200 0.028 0.000 0.974 160 S CB -0.039 63.165 63.200 0.007 0.000 0.786 160 S HN 0.800 nan 8.310 nan 0.000 0.492 161 S N 2.108 117.863 115.700 0.093 0.000 2.399 161 S HA -0.145 4.325 4.470 0.000 0.000 0.231 161 S C 1.325 176.052 174.600 0.213 0.000 1.022 161 S CA 1.057 59.363 58.200 0.177 0.000 0.983 161 S CB -0.443 62.865 63.200 0.181 0.000 0.803 161 S HN 0.399 nan 8.310 nan 0.000 0.480 162 D N 1.789 122.290 120.400 0.168 0.000 2.084 162 D HA -0.062 4.579 4.640 0.000 0.000 0.194 162 D C 1.970 178.410 176.300 0.233 0.000 0.990 162 D CA 1.154 55.284 54.000 0.218 0.000 0.826 162 D CB -0.564 40.409 40.800 0.289 0.000 0.971 162 D HN 0.380 nan 8.370 nan 0.000 0.453 163 L N 1.057 122.298 121.223 0.029 0.000 1.994 163 L HA -0.152 4.188 4.340 0.000 0.000 0.208 163 L C 2.296 179.124 176.870 -0.069 0.000 1.071 163 L CA 1.445 56.052 54.840 -0.388 0.000 0.745 163 L CB -0.569 41.154 42.059 -0.560 0.000 0.892 163 L HN -0.133 nan 8.230 nan 0.000 0.431 164 V N 0.107 120.085 119.914 0.107 0.000 2.358 164 V HA -0.237 3.883 4.120 0.000 0.000 0.246 164 V C 2.769 179.209 176.094 0.576 0.000 1.047 164 V CA 1.581 64.064 62.300 0.305 0.000 1.035 164 V CB -1.459 30.495 31.823 0.219 0.000 0.658 164 V HN 0.613 nan 8.190 nan 0.000 0.452 165 A N -0.123 123.045 122.820 0.579 0.000 1.854 165 A HA -0.078 4.243 4.320 0.000 0.000 0.214 165 A C 2.179 180.088 177.584 0.542 0.000 1.192 165 A CA 1.510 53.903 52.037 0.593 0.000 0.611 165 A CB -0.558 18.623 19.000 0.302 0.000 0.832 165 A HN 0.475 nan 8.150 nan 0.000 0.442 166 L N -0.098 121.311 121.223 0.309 0.000 2.191 166 L HA -0.122 4.218 4.340 0.000 0.000 0.212 166 L C 2.475 179.368 176.870 0.038 0.000 1.103 166 L CA 1.123 56.084 54.840 0.203 0.000 0.769 166 L CB -0.284 41.871 42.059 0.160 0.000 0.908 166 L HN 0.278 nan 8.230 nan 0.000 0.438 167 S N -0.018 115.670 115.700 -0.020 0.000 2.507 167 S HA -0.057 4.413 4.470 0.000 0.000 0.235 167 S C 1.922 176.082 174.600 -0.735 0.000 0.988 167 S CA 0.840 58.833 58.200 -0.344 0.000 0.944 167 S CB -0.206 62.930 63.200 -0.106 0.000 0.762 167 S HN 0.610 nan 8.310 nan 0.000 0.526 168 G N 1.031 109.634 108.800 -0.328 0.000 2.625 168 G HA2 0.027 3.987 3.960 0.000 0.000 0.214 168 G HA3 0.027 3.987 3.960 0.000 0.000 0.214 168 G C 1.237 175.749 174.900 -0.646 0.000 1.132 168 G CA 0.521 45.243 45.100 -0.631 0.000 0.782 168 G HN 0.541 nan 8.290 nan 0.000 0.538 169 G N -0.499 108.072 108.800 -0.381 0.000 2.535 169 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 169 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 169 G C 1.060 175.847 174.900 -0.188 0.000 1.122 169 G CA 0.206 45.221 45.100 -0.142 0.000 0.769 169 G HN 0.674 nan 8.290 nan 0.000 0.549 170 H N -0.664 118.031 119.070 -0.626 0.000 2.592 170 H HA 0.134 4.690 4.556 0.000 0.000 0.291 170 H C 2.025 177.198 175.328 -0.259 0.000 1.052 170 H CA 0.214 55.905 56.048 -0.594 0.000 1.175 170 H CB 0.553 29.881 29.762 -0.723 0.000 1.378 170 H HN 0.251 nan 8.280 nan 0.000 0.576 171 T N 0.399 114.787 114.554 -0.277 0.000 3.118 171 T HA 0.037 4.388 4.350 0.000 0.000 0.260 171 T C 0.186 174.922 174.700 0.060 0.000 1.139 171 T CA 0.195 62.159 62.100 -0.226 0.000 1.085 171 T CB -0.086 68.395 68.868 -0.644 0.000 0.934 171 T HN 0.455 nan 8.240 nan 0.000 0.518 172 F N -2.595 117.347 119.950 -0.013 0.000 2.831 172 F HA 0.600 5.127 4.527 -0.000 0.000 0.318 172 F C 0.002 175.888 175.800 0.144 0.000 1.174 172 F CA -0.810 57.240 58.000 0.084 0.000 0.918 172 F CB 0.765 39.818 39.000 0.088 0.000 1.364 172 F HN 0.160 nan 8.300 nan 0.000 0.475 173 G N 1.768 110.631 108.800 0.105 0.000 2.661 173 G HA2 0.110 4.070 3.960 0.000 0.000 0.685 173 G HA3 0.110 4.070 3.960 0.000 0.000 0.685 173 G C -2.078 172.968 174.900 0.243 0.000 1.298 173 G CA -1.005 44.107 45.100 0.020 0.000 0.855 173 G HN 0.727 nan 8.290 nan 0.000 0.560 174 K N 0.032 120.549 120.400 0.196 0.000 2.221 174 K HA 0.684 5.005 4.320 0.000 0.000 0.243 174 K C -0.160 176.516 176.600 0.126 0.000 0.968 174 K CA -0.978 55.384 56.287 0.124 0.000 0.846 174 K CB 2.097 34.629 32.500 0.054 0.000 1.141 174 K HN 0.788 nan 8.250 nan 0.000 0.434 175 N N 0.499 119.128 118.700 -0.119 0.000 2.260 175 N HA 0.110 4.850 4.740 0.000 0.000 0.293 175 N C -1.434 174.057 175.510 -0.033 0.000 1.058 175 N CA -0.400 52.565 53.050 -0.141 0.000 0.824 175 N CB 1.541 39.590 38.487 -0.731 0.000 1.551 175 N HN 0.289 nan 8.380 nan 0.000 0.475 176 Q N 1.775 121.638 119.800 0.105 0.000 2.293 176 Q HA 0.218 4.558 4.340 0.000 0.000 0.251 176 Q C 0.651 176.586 176.000 -0.107 0.000 0.930 176 Q CA -0.600 55.179 55.803 -0.040 0.000 0.893 176 Q CB 1.120 29.766 28.738 -0.154 0.000 1.215 176 Q HN 0.753 nan 8.270 nan 0.000 0.425 177 c N 1.596 120.132 118.600 -0.107 0.000 2.396 177 c HA -0.226 4.344 4.570 0.000 0.000 0.277 177 c C 2.569 176.593 174.090 -0.110 0.000 1.231 177 c CA 0.989 57.267 56.329 -0.085 0.000 1.775 177 c CB -0.890 41.587 42.510 -0.057 0.000 2.036 177 c HN 0.957 nan 8.230 nan 0.000 0.484 178 R N 0.083 120.439 120.500 -0.241 0.000 2.159 178 R HA -0.224 4.116 4.340 0.000 0.000 0.252 178 R C 1.748 177.908 176.300 -0.233 0.000 1.144 178 R CA 2.207 58.110 56.100 -0.329 0.000 0.961 178 R CB -0.603 29.322 30.300 -0.624 0.000 0.877 178 R HN 0.609 nan 8.270 nan 0.000 0.444 179 F N 0.231 120.219 119.950 0.063 0.000 2.802 179 F HA 0.031 4.558 4.527 0.000 0.000 0.300 179 F C 1.769 177.623 175.800 0.091 0.000 1.168 179 F CA 0.224 58.281 58.000 0.095 0.000 1.433 179 F CB 0.143 39.191 39.000 0.079 0.000 1.115 179 F HN 0.170 nan 8.300 nan 0.000 0.582 180 I N -4.963 115.706 120.570 0.164 0.000 4.338 180 I HA 0.102 4.272 4.170 0.000 0.000 0.329 180 I C 1.595 177.753 176.117 0.068 0.000 1.378 180 I CA -0.101 61.260 61.300 0.101 0.000 1.170 180 I CB -0.037 37.963 38.000 -0.000 0.000 1.206 180 I HN -0.139 nan 8.210 nan 0.000 0.432 181 M N 2.667 122.326 119.600 0.098 0.000 2.144 181 M HA -0.179 4.301 4.480 0.000 0.000 0.260 181 M C 2.017 178.426 176.300 0.182 0.000 1.067 181 M CA 2.106 57.501 55.300 0.158 0.000 1.095 181 M CB -1.151 31.541 32.600 0.152 0.000 1.365 181 M HN 0.597 nan 8.290 nan 0.000 0.406 182 D N 0.024 120.531 120.400 0.179 0.000 2.097 182 D HA -0.197 4.443 4.640 0.000 0.000 0.197 182 D C 1.904 178.359 176.300 0.259 0.000 0.984 182 D CA 1.234 55.363 54.000 0.215 0.000 0.826 182 D CB -0.656 40.271 40.800 0.213 0.000 0.973 182 D HN 0.379 nan 8.370 nan 0.000 0.460 183 R N 0.089 120.723 120.500 0.223 0.000 2.120 183 R HA 0.038 4.378 4.340 0.000 0.000 0.234 183 R C 2.637 178.870 176.300 -0.112 0.000 1.123 183 R CA 0.800 56.929 56.100 0.048 0.000 0.975 183 R CB -0.218 30.043 30.300 -0.065 0.000 0.866 183 R HN 0.316 nan 8.270 nan 0.000 0.446 184 L N -1.525 119.572 121.223 -0.210 0.000 2.209 184 L HA -0.028 4.312 4.340 0.000 0.000 0.207 184 L C 1.182 177.614 176.870 -0.730 0.000 1.094 184 L CA 1.107 55.610 54.840 -0.561 0.000 0.790 184 L CB -0.004 41.544 42.059 -0.852 0.000 0.932 184 L HN 0.190 nan 8.230 nan 0.000 0.447 185 Y N -2.581 117.741 120.300 0.037 0.000 2.441 185 Y HA 0.245 4.795 4.550 0.000 0.000 0.266 185 Y C 0.518 176.451 175.900 0.055 0.000 1.093 185 Y CA -0.595 57.525 58.100 0.034 0.000 1.246 185 Y CB 0.666 39.136 38.460 0.017 0.000 1.262 185 Y HN 0.024 nan 8.280 nan 0.000 0.518 186 N N 0.300 119.126 118.700 0.211 0.000 2.839 186 N HA 0.074 4.814 4.740 0.000 0.000 0.230 186 N C -1.975 173.645 175.510 0.184 0.000 1.388 186 N CA -0.335 52.814 53.050 0.165 0.000 0.747 186 N CB -0.110 38.450 38.487 0.122 0.000 1.411 186 N HN 0.033 nan 8.380 nan 0.000 0.556 187 F N 3.368 123.339 119.950 0.036 0.000 2.445 187 F HA 0.280 4.807 4.527 0.000 0.000 0.359 187 F C 0.972 176.791 175.800 0.032 0.000 1.101 187 F CA -0.022 57.999 58.000 0.035 0.000 1.177 187 F CB 0.540 39.558 39.000 0.030 0.000 1.110 187 F HN 0.515 nan 8.300 nan 0.000 0.522 188 S N 3.106 118.498 115.700 -0.512 0.000 3.550 188 S HA -0.347 4.124 4.470 0.000 0.000 0.372 188 S C 0.093 174.605 174.600 -0.147 0.000 0.966 188 S CA 0.912 58.880 58.200 -0.385 0.000 1.229 188 S CB -2.782 60.131 63.200 -0.479 0.000 0.917 188 S HN 1.081 nan 8.310 nan 0.000 0.496 189 N N -1.116 117.533 118.700 -0.084 0.000 2.710 189 N HA -0.217 4.523 4.740 0.000 0.000 0.249 189 N C 0.743 176.252 175.510 -0.002 0.000 1.059 189 N CA 1.465 54.495 53.050 -0.032 0.000 0.720 189 N CB -1.944 36.516 38.487 -0.044 0.000 0.983 189 N HN 1.107 nan 8.380 nan 0.000 0.544 190 T N -5.122 109.449 114.554 0.028 0.000 3.044 190 T HA 0.380 4.730 4.350 0.000 0.000 0.250 190 T C 1.664 176.398 174.700 0.056 0.000 1.081 190 T CA 0.514 62.644 62.100 0.049 0.000 1.040 190 T CB 0.576 69.495 68.868 0.085 0.000 0.962 190 T HN 0.799 nan 8.240 nan 0.000 0.506 191 G N 1.206 110.044 108.800 0.063 0.000 2.162 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 191 G C -0.133 174.816 174.900 0.082 0.000 0.976 191 G CA 0.519 45.658 45.100 0.065 0.000 0.655 191 G HN 0.640 nan 8.290 nan 0.000 0.533 192 L N 0.772 122.053 121.223 0.096 0.000 2.333 192 L HA 0.606 4.946 4.340 0.000 0.000 0.263 192 L C -1.962 174.970 176.870 0.103 0.000 1.014 192 L CA -2.684 52.209 54.840 0.088 0.000 0.820 192 L CB 2.503 44.605 42.059 0.071 0.000 1.352 192 L HN -0.127 nan 8.230 nan 0.000 0.421 193 P HA -0.003 nan 4.420 nan 0.000 0.274 193 P C -1.158 176.120 177.300 -0.037 0.000 1.256 193 P CA -0.296 62.796 63.100 -0.013 0.000 0.795 193 P CB 0.618 32.264 31.700 -0.091 0.000 1.038 194 D N 1.664 121.940 120.400 -0.207 0.000 2.382 194 D HA 0.013 4.653 4.640 0.000 0.000 0.259 194 D C -1.063 175.083 176.300 -0.258 0.000 1.224 194 D CA -1.948 51.746 54.000 -0.509 0.000 0.894 194 D CB 0.275 40.468 40.800 -1.011 0.000 1.127 194 D HN 0.186 nan 8.370 nan 0.000 0.487 195 P HA -0.121 nan 4.420 nan 0.000 0.225 195 P C 0.823 178.081 177.300 -0.070 0.000 1.148 195 P CA 0.926 63.984 63.100 -0.069 0.000 0.779 195 P CB -0.066 31.625 31.700 -0.015 0.000 0.780 196 T N -3.409 111.077 114.554 -0.112 0.000 3.129 196 T HA 0.165 4.515 4.350 0.000 0.000 0.251 196 T C 0.569 175.238 174.700 -0.052 0.000 1.117 196 T CA -0.357 61.708 62.100 -0.059 0.000 1.034 196 T CB -0.544 68.297 68.868 -0.045 0.000 0.968 196 T HN -0.076 nan 8.240 nan 0.000 0.526 197 L N 2.971 124.143 121.223 -0.085 0.000 2.272 197 L HA 0.431 4.771 4.340 0.000 0.000 0.289 197 L C -0.052 176.812 176.870 -0.010 0.000 1.032 197 L CA -0.971 53.840 54.840 -0.048 0.000 0.810 197 L CB 0.820 42.813 42.059 -0.109 0.000 1.205 197 L HN 0.143 nan 8.230 nan 0.000 0.422 198 N N 2.604 121.328 118.700 0.040 0.000 2.223 198 N HA -0.153 4.587 4.740 0.000 0.000 0.271 198 N C 0.969 176.505 175.510 0.043 0.000 1.315 198 N CA 0.933 54.009 53.050 0.044 0.000 0.835 198 N CB 0.989 39.508 38.487 0.055 0.000 1.066 198 N HN 0.913 nan 8.380 nan 0.000 0.486 199 T N 0.836 115.398 114.554 0.014 0.000 2.759 199 T HA -0.152 4.199 4.350 0.000 0.000 0.269 199 T C 1.717 176.426 174.700 0.016 0.000 1.042 199 T CA 1.827 63.928 62.100 0.002 0.000 1.140 199 T CB -0.409 68.457 68.868 -0.003 0.000 0.864 199 T HN 0.516 nan 8.240 nan 0.000 0.455 200 T N 0.588 115.164 114.554 0.037 0.000 2.777 200 T HA -0.019 4.331 4.350 0.000 0.000 0.266 200 T C 1.481 176.241 174.700 0.101 0.000 1.040 200 T CA 1.126 63.255 62.100 0.048 0.000 1.141 200 T CB -0.524 68.366 68.868 0.035 0.000 0.868 200 T HN 0.468 nan 8.240 nan 0.000 0.444 201 Y N 1.697 121.967 120.300 -0.050 0.000 2.314 201 Y HA 0.074 4.625 4.550 0.000 0.000 0.293 201 Y C 2.017 177.878 175.900 -0.066 0.000 1.129 201 Y CA -0.020 58.047 58.100 -0.056 0.000 1.201 201 Y CB -0.718 37.704 38.460 -0.064 0.000 0.999 201 Y HN 0.109 nan 8.280 nan 0.000 0.541 202 L N 0.499 121.691 121.223 -0.052 0.000 2.042 202 L HA -0.251 4.089 4.340 0.000 0.000 0.210 202 L C 2.115 178.893 176.870 -0.152 0.000 1.076 202 L CA 1.963 56.703 54.840 -0.167 0.000 0.749 202 L CB -0.834 41.155 42.059 -0.116 0.000 0.893 202 L HN 0.176 nan 8.230 nan 0.000 0.432 203 Q N -0.745 119.014 119.800 -0.069 0.000 2.084 203 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 203 Q C 2.189 178.160 176.000 -0.049 0.000 0.978 203 Q CA 2.231 58.008 55.803 -0.043 0.000 0.844 203 Q CB -1.174 27.559 28.738 -0.007 0.000 0.898 203 Q HN 0.555 nan 8.270 nan 0.000 0.426 204 T N 2.272 116.802 114.554 -0.039 0.000 2.708 204 T HA -0.078 4.272 4.350 0.000 0.000 0.266 204 T C 2.109 176.743 174.700 -0.110 0.000 1.037 204 T CA 0.967 63.049 62.100 -0.031 0.000 1.146 204 T CB -0.283 68.625 68.868 0.066 0.000 0.865 204 T HN 0.157 nan 8.240 nan 0.000 0.435 205 L N 0.282 121.353 121.223 -0.254 0.000 2.131 205 L HA -0.055 4.285 4.340 0.000 0.000 0.210 205 L C 2.867 179.638 176.870 -0.165 0.000 1.092 205 L CA 1.250 55.919 54.840 -0.285 0.000 0.759 205 L CB -0.485 41.297 42.059 -0.462 0.000 0.903 205 L HN 0.164 nan 8.230 nan 0.000 0.435 206 R N -0.139 120.276 120.500 -0.143 0.000 2.120 206 R HA -0.096 4.244 4.340 0.000 0.000 0.234 206 R C 2.335 178.660 176.300 0.043 0.000 1.123 206 R CA 1.159 57.238 56.100 -0.035 0.000 0.975 206 R CB -0.509 29.776 30.300 -0.026 0.000 0.866 206 R HN 0.422 nan 8.270 nan 0.000 0.446 207 G N 0.512 109.311 108.800 -0.000 0.000 2.421 207 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 207 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 207 G C 1.364 176.266 174.900 0.004 0.000 1.143 207 G CA 0.182 45.288 45.100 0.010 0.000 0.784 207 G HN 0.129 nan 8.290 nan 0.000 0.541 208 L N -0.325 120.888 121.223 -0.017 0.000 2.270 208 L HA 0.154 4.494 4.340 0.000 0.000 0.210 208 L C 0.564 177.428 176.870 -0.011 0.000 1.104 208 L CA 0.188 55.015 54.840 -0.021 0.000 0.804 208 L CB 0.210 42.242 42.059 -0.044 0.000 0.937 208 L HN 0.119 nan 8.230 nan 0.000 0.450 209 c N 1.002 119.606 118.600 0.006 0.000 3.169 209 c HA 0.345 4.915 4.570 0.000 0.000 0.232 209 c C -2.070 172.108 174.090 0.147 0.000 1.316 209 c CA -1.590 54.766 56.329 0.045 0.000 1.545 209 c CB -0.306 42.218 42.510 0.023 0.000 1.785 209 c HN 0.110 nan 8.230 nan 0.000 0.454 210 P HA 0.096 nan 4.420 nan 0.000 0.272 210 P C -0.172 177.098 177.300 -0.049 0.000 1.230 210 P CA -0.132 63.015 63.100 0.078 0.000 0.788 210 P CB 0.962 32.669 31.700 0.012 0.000 0.949 211 L N 3.179 124.189 121.223 -0.354 0.000 2.490 211 L HA 0.060 4.400 4.340 0.000 0.000 0.274 211 L C 1.033 177.768 176.870 -0.224 0.000 1.201 211 L CA 0.901 55.437 54.840 -0.507 0.000 0.869 211 L CB -1.046 40.524 42.059 -0.815 0.000 1.123 211 L HN 0.472 nan 8.230 nan 0.000 0.484 212 N N 1.915 120.522 118.700 -0.154 0.000 2.741 212 N HA -0.163 4.577 4.740 0.000 0.000 0.251 212 N C 0.213 175.683 175.510 -0.066 0.000 1.112 212 N CA 1.002 53.996 53.050 -0.094 0.000 0.750 212 N CB -1.563 36.868 38.487 -0.094 0.000 1.119 212 N HN 0.852 nan 8.380 nan 0.000 0.561 213 G N 0.169 108.935 108.800 -0.056 0.000 2.583 213 G HA2 0.298 4.259 3.960 0.000 0.000 0.280 213 G HA3 0.298 4.259 3.960 0.000 0.000 0.280 213 G C -0.012 174.870 174.900 -0.030 0.000 1.376 213 G CA -0.513 44.566 45.100 -0.035 0.000 1.043 213 G HN 0.306 nan 8.290 nan 0.000 0.538 214 N N 0.151 118.836 118.700 -0.025 0.000 2.416 214 N HA 0.025 4.765 4.740 0.000 0.000 0.271 214 N C 1.321 176.809 175.510 -0.037 0.000 1.245 214 N CA -0.397 52.636 53.050 -0.027 0.000 0.940 214 N CB 0.163 38.638 38.487 -0.021 0.000 1.175 214 N HN 0.316 nan 8.380 nan 0.000 0.483 215 L N 2.271 123.465 121.223 -0.048 0.000 2.465 215 L HA -0.055 4.285 4.340 0.000 0.000 0.224 215 L C 1.586 178.395 176.870 -0.102 0.000 1.145 215 L CA 0.493 55.286 54.840 -0.078 0.000 0.834 215 L CB -0.041 41.965 42.059 -0.088 0.000 0.944 215 L HN 0.524 nan 8.230 nan 0.000 0.451 216 S N -0.263 115.397 115.700 -0.068 0.000 2.556 216 S HA 0.260 4.730 4.470 0.000 0.000 0.216 216 S C 1.038 175.614 174.600 -0.040 0.000 0.970 216 S CA -0.149 58.017 58.200 -0.058 0.000 0.912 216 S CB 0.094 63.276 63.200 -0.030 0.000 0.790 216 S HN 0.353 nan 8.310 nan 0.000 0.504 217 A N 1.648 124.444 122.820 -0.039 0.000 2.483 217 A HA 0.452 4.772 4.320 0.000 0.000 0.238 217 A C -0.031 177.533 177.584 -0.033 0.000 1.070 217 A CA 0.069 52.089 52.037 -0.029 0.000 0.770 217 A CB 0.029 19.013 19.000 -0.026 0.000 1.008 217 A HN 0.461 nan 8.150 nan 0.000 0.497 218 L N 2.184 123.394 121.223 -0.023 0.000 2.322 218 L HA 0.606 4.946 4.340 0.000 0.000 0.279 218 L C -0.476 176.371 176.870 -0.038 0.000 1.036 218 L CA -0.719 54.106 54.840 -0.025 0.000 0.807 218 L CB 1.572 43.628 42.059 -0.004 0.000 1.226 218 L HN 0.434 nan 8.230 nan 0.000 0.433 219 V N 0.675 120.547 119.914 -0.070 0.000 2.823 219 V HA 0.319 4.439 4.120 0.000 0.000 0.312 219 V C -0.706 175.327 176.094 -0.101 0.000 1.072 219 V CA -0.966 61.285 62.300 -0.082 0.000 0.937 219 V CB 2.444 34.195 31.823 -0.121 0.000 1.013 219 V HN 0.631 nan 8.190 nan 0.000 0.430 220 D N 1.793 122.173 120.400 -0.034 0.000 2.345 220 D HA 0.207 4.847 4.640 0.000 0.000 0.247 220 D C 0.593 176.896 176.300 0.005 0.000 1.108 220 D CA 0.074 54.088 54.000 0.024 0.000 0.894 220 D CB 1.389 42.237 40.800 0.080 0.000 1.203 220 D HN 0.424 nan 8.370 nan 0.000 0.430 221 F N 0.253 120.243 119.950 0.067 0.000 2.186 221 F HA -0.144 4.383 4.527 0.000 0.000 0.299 221 F C 1.346 177.217 175.800 0.117 0.000 1.090 221 F CA 0.823 58.865 58.000 0.070 0.000 1.307 221 F CB 0.360 39.389 39.000 0.049 0.000 1.019 221 F HN 0.192 nan 8.300 nan 0.000 0.489 222 D N 0.201 120.770 120.400 0.282 0.000 2.440 222 D HA 0.144 4.784 4.640 0.000 0.000 0.239 222 D C 0.836 177.188 176.300 0.085 0.000 1.084 222 D CA -0.304 53.794 54.000 0.163 0.000 0.843 222 D CB 1.068 41.956 40.800 0.147 0.000 1.097 222 D HN 0.229 nan 8.370 nan 0.000 0.531 223 L N 1.977 123.211 121.223 0.017 0.000 2.376 223 L HA 0.133 4.473 4.340 0.000 0.000 0.219 223 L C 1.764 178.614 176.870 -0.032 0.000 1.133 223 L CA 0.342 55.174 54.840 -0.013 0.000 0.816 223 L CB 0.051 42.029 42.059 -0.135 0.000 0.933 223 L HN 0.143 nan 8.230 nan 0.000 0.449 224 R N 0.980 121.453 120.500 -0.045 0.000 2.051 224 R HA 0.047 4.387 4.340 0.000 0.000 0.225 224 R C 0.487 176.788 176.300 0.001 0.000 1.155 224 R CA 1.569 57.646 56.100 -0.038 0.000 0.945 224 R CB -0.237 30.027 30.300 -0.059 0.000 0.840 224 R HN 0.531 nan 8.270 nan 0.000 0.432 225 T N -1.546 113.020 114.554 0.020 0.000 3.241 225 T HA 0.307 4.658 4.350 0.000 0.000 0.387 225 T C -2.465 172.288 174.700 0.088 0.000 1.451 225 T CA -1.872 60.256 62.100 0.047 0.000 1.363 225 T CB 1.626 70.518 68.868 0.040 0.000 1.074 225 T HN -0.144 nan 8.240 nan 0.000 0.598 226 P HA -0.164 nan 4.420 nan 0.000 0.218 226 P C 1.453 178.874 177.300 0.201 0.000 1.150 226 P CA 1.562 64.747 63.100 0.141 0.000 0.841 226 P CB 0.076 31.838 31.700 0.103 0.000 0.784 227 T N -6.229 108.439 114.554 0.190 0.000 3.043 227 T HA 0.293 4.644 4.350 0.000 0.000 0.272 227 T C 0.395 175.268 174.700 0.288 0.000 0.990 227 T CA -0.235 62.019 62.100 0.257 0.000 0.897 227 T CB -0.377 68.592 68.868 0.169 0.000 1.111 227 T HN -0.098 nan 8.240 nan 0.000 0.529 228 I N 1.777 122.462 120.570 0.193 0.000 2.359 228 I HA 0.431 4.601 4.170 0.000 0.000 0.294 228 I C -0.706 175.445 176.117 0.057 0.000 0.987 228 I CA -1.314 60.073 61.300 0.145 0.000 1.225 228 I CB 1.565 39.629 38.000 0.107 0.000 1.366 228 I HN 0.121 nan 8.210 nan 0.000 0.466 229 F N 7.412 127.284 119.950 -0.130 0.000 2.439 229 F HA 0.192 4.720 4.527 0.000 0.000 0.356 229 F C -0.114 175.698 175.800 0.020 0.000 1.161 229 F CA -0.057 57.761 58.000 -0.303 0.000 1.151 229 F CB -0.147 38.551 39.000 -0.503 0.000 1.222 229 F HN 0.545 nan 8.300 nan 0.000 0.558 230 D N 2.567 122.910 120.400 -0.097 0.000 2.752 230 D HA 0.127 4.767 4.640 0.000 0.000 0.313 230 D C -0.144 176.203 176.300 0.078 0.000 1.225 230 D CA -0.809 53.304 54.000 0.189 0.000 0.976 230 D CB 0.180 41.047 40.800 0.110 0.000 1.443 230 D HN 0.272 nan 8.370 nan 0.000 0.515 231 N N -0.254 118.525 118.700 0.132 0.000 2.449 231 N HA -0.075 4.665 4.740 0.000 0.000 0.191 231 N C 0.576 176.070 175.510 -0.026 0.000 1.161 231 N CA -0.020 53.006 53.050 -0.039 0.000 0.863 231 N CB 0.012 38.543 38.487 0.074 0.000 0.980 231 N HN 0.193 nan 8.380 nan 0.000 0.458 232 K N 0.558 120.925 120.400 -0.054 0.000 2.211 232 K HA -0.180 4.140 4.320 0.000 0.000 0.204 232 K C 1.405 177.931 176.600 -0.124 0.000 1.047 232 K CA 0.659 56.904 56.287 -0.071 0.000 0.935 232 K CB -0.758 31.709 32.500 -0.055 0.000 0.728 232 K HN 0.449 nan 8.250 nan 0.000 0.452 233 Y N 0.593 120.692 120.300 -0.334 0.000 2.193 233 Y HA -0.317 4.233 4.550 0.000 0.000 0.285 233 Y C 1.747 177.348 175.900 -0.498 0.000 1.166 233 Y CA 1.663 59.493 58.100 -0.449 0.000 1.181 233 Y CB -0.373 37.681 38.460 -0.677 0.000 0.976 233 Y HN 0.033 nan 8.280 nan 0.000 0.520 234 Y N -1.446 118.687 120.300 -0.279 0.000 2.395 234 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 234 Y C 2.424 178.114 175.900 -0.351 0.000 1.123 234 Y CA 1.014 58.907 58.100 -0.345 0.000 1.227 234 Y CB -0.511 37.846 38.460 -0.172 0.000 1.012 234 Y HN -0.031 nan 8.280 nan 0.000 0.552 235 V N 0.545 120.370 119.914 -0.149 0.000 2.427 235 V HA -0.283 3.837 4.120 0.000 0.000 0.248 235 V C 1.798 177.731 176.094 -0.268 0.000 1.051 235 V CA 1.819 64.011 62.300 -0.180 0.000 1.048 235 V CB -0.525 31.221 31.823 -0.127 0.000 0.666 235 V HN 0.485 nan 8.190 nan 0.000 0.456 236 N N 0.609 119.126 118.700 -0.306 0.000 2.120 236 N HA -0.117 4.623 4.740 0.000 0.000 0.188 236 N C 1.827 177.114 175.510 -0.372 0.000 1.024 236 N CA 1.397 54.249 53.050 -0.331 0.000 0.852 236 N CB -0.494 37.795 38.487 -0.331 0.000 1.003 236 N HN 0.400 nan 8.380 nan 0.000 0.424 237 L N 1.360 122.300 121.223 -0.471 0.000 2.042 237 L HA -0.140 4.200 4.340 0.000 0.000 0.210 237 L C 2.039 178.486 176.870 -0.704 0.000 1.076 237 L CA 1.254 55.803 54.840 -0.485 0.000 0.749 237 L CB -0.554 41.215 42.059 -0.484 0.000 0.893 237 L HN 0.208 nan 8.230 nan 0.000 0.432 238 E N 0.390 120.103 120.200 -0.811 0.000 2.204 238 E HA -0.201 4.149 4.350 0.000 0.000 0.195 238 E C 1.194 177.516 176.600 -0.463 0.000 0.990 238 E CA 1.024 56.844 56.400 -0.967 0.000 0.821 238 E CB -0.027 29.342 29.700 -0.552 0.000 0.750 238 E HN 0.613 nan 8.360 nan 0.000 0.477 239 E N 0.409 120.417 120.200 -0.319 0.000 2.451 239 E HA 0.050 4.400 4.350 0.000 0.000 0.194 239 E C -0.413 176.109 176.600 -0.131 0.000 1.027 239 E CA -0.126 56.166 56.400 -0.179 0.000 0.914 239 E CB 0.370 29.965 29.700 -0.174 0.000 1.054 239 E HN 0.145 nan 8.360 nan 0.000 0.461 240 Q N 0.251 119.970 119.800 -0.135 0.000 2.487 240 Q HA -0.228 4.112 4.340 0.000 0.000 0.279 240 Q C -0.013 175.964 176.000 -0.039 0.000 1.228 240 Q CA 0.703 56.478 55.803 -0.047 0.000 0.873 240 Q CB -1.295 27.449 28.738 0.010 0.000 1.260 240 Q HN 0.255 nan 8.270 nan 0.000 0.471 241 K N -0.109 120.219 120.400 -0.120 0.000 2.514 241 K HA 0.219 4.539 4.320 0.000 0.000 0.207 241 K C 0.755 177.334 176.600 -0.035 0.000 1.035 241 K CA 0.287 56.503 56.287 -0.119 0.000 1.113 241 K CB 0.912 33.151 32.500 -0.436 0.000 0.846 241 K HN 0.264 nan 8.250 nan 0.000 0.491 242 G N 1.032 109.812 108.800 -0.033 0.000 2.441 242 G HA2 0.040 4.001 3.960 0.000 0.000 0.243 242 G HA3 0.040 4.001 3.960 0.000 0.000 0.243 242 G C 0.714 175.696 174.900 0.137 0.000 1.281 242 G CA -0.449 44.647 45.100 -0.007 0.000 0.854 242 G HN 0.120 nan 8.290 nan 0.000 0.560 243 L N 2.851 124.182 121.223 0.180 0.000 2.007 243 L HA 0.228 4.568 4.340 0.000 0.000 0.205 243 L C 1.534 178.432 176.870 0.047 0.000 1.073 243 L CA 1.292 56.193 54.840 0.101 0.000 0.744 243 L CB -0.486 41.554 42.059 -0.031 0.000 0.898 243 L HN 0.649 nan 8.230 nan 0.000 0.435 244 I N -3.545 117.102 120.570 0.129 0.000 2.793 244 I HA 0.238 4.408 4.170 0.000 0.000 0.313 244 I C 1.255 177.471 176.117 0.163 0.000 0.998 244 I CA -0.626 60.759 61.300 0.141 0.000 1.140 244 I CB 1.020 39.130 38.000 0.185 0.000 1.327 244 I HN 0.262 nan 8.210 nan 0.000 0.491 245 Q N 2.247 122.156 119.800 0.182 0.000 2.096 245 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 245 Q C 1.989 178.113 176.000 0.207 0.000 0.993 245 Q CA 3.330 59.256 55.803 0.204 0.000 0.862 245 Q CB -0.088 28.860 28.738 0.351 0.000 0.915 245 Q HN 0.957 nan 8.270 nan 0.000 0.416 246 S N -0.090 115.739 115.700 0.215 0.000 2.440 246 S HA -0.166 4.304 4.470 0.000 0.000 0.238 246 S C 1.195 175.924 174.600 0.215 0.000 1.010 246 S CA 1.273 59.597 58.200 0.206 0.000 0.972 246 S CB -0.167 63.139 63.200 0.177 0.000 0.774 246 S HN 0.407 nan 8.310 nan 0.000 0.501 247 D N 1.319 121.869 120.400 0.249 0.000 2.106 247 D HA -0.016 4.624 4.640 0.000 0.000 0.203 247 D C 2.130 178.518 176.300 0.146 0.000 0.977 247 D CA 1.130 55.291 54.000 0.269 0.000 0.844 247 D CB -0.576 40.420 40.800 0.327 0.000 1.002 247 D HN 0.349 nan 8.370 nan 0.000 0.461 248 Q N 1.184 121.053 119.800 0.113 0.000 2.226 248 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 248 Q C 1.574 177.652 176.000 0.131 0.000 0.975 248 Q CA 1.166 57.023 55.803 0.090 0.000 0.866 248 Q CB -0.102 28.670 28.738 0.056 0.000 0.915 248 Q HN 0.351 nan 8.270 nan 0.000 0.440 249 E N -0.526 119.754 120.200 0.134 0.000 2.268 249 E HA -0.117 4.234 4.350 0.000 0.000 0.195 249 E C 1.629 178.299 176.600 0.116 0.000 0.995 249 E CA 0.607 57.082 56.400 0.125 0.000 0.836 249 E CB -0.084 29.700 29.700 0.140 0.000 0.763 249 E HN 0.392 nan 8.360 nan 0.000 0.491 250 L N -0.305 121.001 121.223 0.139 0.000 2.353 250 L HA -0.138 4.202 4.340 0.000 0.000 0.220 250 L C 1.925 178.902 176.870 0.178 0.000 1.133 250 L CA 0.848 55.771 54.840 0.138 0.000 0.798 250 L CB -0.115 42.047 42.059 0.171 0.000 0.922 250 L HN 0.153 nan 8.230 nan 0.000 0.445 251 F N -1.900 118.052 119.950 0.004 0.000 2.747 251 F HA 0.118 4.645 4.527 0.000 0.000 0.305 251 F C 2.015 177.807 175.800 -0.013 0.000 1.065 251 F CA 0.215 58.206 58.000 -0.015 0.000 1.230 251 F CB 0.475 39.456 39.000 -0.033 0.000 1.027 251 F HN -0.201 nan 8.300 nan 0.000 0.607 252 S N -0.881 114.850 115.700 0.052 0.000 2.512 252 S HA 0.116 4.586 4.470 0.000 0.000 0.216 252 S C 0.676 175.261 174.600 -0.026 0.000 1.006 252 S CA 0.139 58.324 58.200 -0.024 0.000 0.915 252 S CB 0.002 63.246 63.200 0.073 0.000 0.824 252 S HN 0.219 nan 8.310 nan 0.000 0.497 253 S N 2.616 118.319 115.700 0.005 0.000 2.562 253 S HA 0.156 4.627 4.470 0.000 0.000 0.281 253 S C -1.940 172.651 174.600 -0.016 0.000 1.333 253 S CA -1.152 57.059 58.200 0.019 0.000 1.052 253 S CB 0.740 63.967 63.200 0.045 0.000 0.884 253 S HN -0.017 nan 8.310 nan 0.000 0.506 254 P HA -0.025 nan 4.420 nan 0.000 0.225 254 P C 0.613 177.901 177.300 -0.020 0.000 1.148 254 P CA 0.760 63.850 63.100 -0.016 0.000 0.779 254 P CB -0.012 31.689 31.700 0.001 0.000 0.780 255 N N -0.594 118.100 118.700 -0.009 0.000 2.251 255 N HA 0.113 4.853 4.740 0.000 0.000 0.217 255 N C 0.539 176.039 175.510 -0.017 0.000 1.124 255 N CA -0.074 52.971 53.050 -0.009 0.000 0.843 255 N CB 0.224 38.714 38.487 0.005 0.000 1.024 255 N HN -0.072 nan 8.380 nan 0.000 0.501 256 A N -0.164 122.635 122.820 -0.036 0.000 2.411 256 A HA 0.145 4.465 4.320 0.000 0.000 0.251 256 A C 1.579 179.120 177.584 -0.072 0.000 1.317 256 A CA -0.040 51.968 52.037 -0.048 0.000 0.904 256 A CB -0.328 18.634 19.000 -0.064 0.000 0.993 256 A HN 0.184 nan 8.150 nan 0.000 0.504 257 T N 1.298 115.815 114.554 -0.062 0.000 2.803 257 T HA -0.160 4.190 4.350 0.000 0.000 0.269 257 T C 1.650 176.316 174.700 -0.057 0.000 1.052 257 T CA 1.885 63.946 62.100 -0.065 0.000 1.136 257 T CB -0.241 68.598 68.868 -0.048 0.000 0.864 257 T HN 0.868 nan 8.240 nan 0.000 0.467 258 D N 0.774 121.148 120.400 -0.044 0.000 2.301 258 D HA -0.045 4.595 4.640 0.000 0.000 0.206 258 D C 2.101 178.372 176.300 -0.049 0.000 0.979 258 D CA 1.284 55.260 54.000 -0.040 0.000 0.874 258 D CB -0.833 39.952 40.800 -0.025 0.000 0.968 258 D HN 0.523 nan 8.370 nan 0.000 0.510 259 T N -1.071 113.459 114.554 -0.041 0.000 3.009 259 T HA 0.120 4.470 4.350 0.000 0.000 0.258 259 T C 2.351 177.032 174.700 -0.032 0.000 1.063 259 T CA 0.070 62.150 62.100 -0.034 0.000 1.139 259 T CB -0.526 68.344 68.868 0.004 0.000 0.890 259 T HN 0.083 nan 8.240 nan 0.000 0.471 260 I N 2.801 123.345 120.570 -0.042 0.000 2.118 260 I HA -0.113 4.058 4.170 0.000 0.000 0.241 260 I C -0.122 175.991 176.117 -0.007 0.000 1.070 260 I CA 1.594 62.879 61.300 -0.026 0.000 1.327 260 I CB -1.116 36.775 38.000 -0.182 0.000 1.034 260 I HN 0.254 nan 8.210 nan 0.000 0.405 261 P HA -0.164 nan 4.420 nan 0.000 0.218 261 P C 1.934 179.129 177.300 -0.175 0.000 1.149 261 P CA 1.622 64.673 63.100 -0.083 0.000 0.817 261 P CB -0.035 31.620 31.700 -0.076 0.000 0.785 262 L N -0.838 120.236 121.223 -0.250 0.000 2.056 262 L HA -0.100 4.240 4.340 0.000 0.000 0.207 262 L C 2.785 179.191 176.870 -0.774 0.000 1.078 262 L CA 1.056 55.557 54.840 -0.564 0.000 0.749 262 L CB -1.002 40.773 42.059 -0.473 0.000 0.901 262 L HN -0.172 nan 8.230 nan 0.000 0.433 263 V N -0.041 119.674 119.914 -0.331 0.000 2.295 263 V HA -0.285 3.835 4.120 0.000 0.000 0.246 263 V C 2.624 178.613 176.094 -0.174 0.000 1.049 263 V CA 1.776 63.980 62.300 -0.160 0.000 1.024 263 V CB -0.593 31.320 31.823 0.150 0.000 0.648 263 V HN 0.407 nan 8.190 nan 0.000 0.447 264 R N -0.272 120.173 120.500 -0.091 0.000 2.081 264 R HA -0.144 4.196 4.340 0.000 0.000 0.235 264 R C 2.689 178.931 176.300 -0.098 0.000 1.131 264 R CA 1.576 57.642 56.100 -0.057 0.000 0.960 264 R CB -0.617 29.688 30.300 0.009 0.000 0.856 264 R HN 0.479 nan 8.270 nan 0.000 0.436 265 S N 0.386 115.982 115.700 -0.174 0.000 2.353 265 S HA -0.136 4.334 4.470 0.000 0.000 0.222 265 S C 1.743 176.372 174.600 0.049 0.000 1.035 265 S CA 1.310 59.448 58.200 -0.103 0.000 1.025 265 S CB -0.250 62.839 63.200 -0.185 0.000 0.902 265 S HN 0.346 nan 8.310 nan 0.000 0.440 266 F N 1.104 120.923 119.950 -0.219 0.000 2.325 266 F HA 0.045 4.572 4.527 0.001 0.000 0.299 266 F C 2.664 178.307 175.800 -0.261 0.000 1.090 266 F CA 0.194 58.000 58.000 -0.323 0.000 1.392 266 F CB -0.280 38.162 39.000 -0.930 0.000 1.053 266 F HN 0.328 nan 8.300 nan 0.000 0.521 267 A N 0.637 123.439 122.820 -0.030 0.000 1.929 267 A HA -0.141 4.179 4.320 0.000 0.000 0.216 267 A C 1.878 179.464 177.584 0.004 0.000 1.176 267 A CA 1.395 53.440 52.037 0.013 0.000 0.628 267 A CB -0.524 18.466 19.000 -0.017 0.000 0.816 267 A HN 0.264 nan 8.150 nan 0.000 0.444 268 N N -0.265 118.437 118.700 0.003 0.000 2.250 268 N HA -0.009 4.731 4.740 0.000 0.000 0.181 268 N C 0.479 175.995 175.510 0.010 0.000 1.017 268 N CA 1.114 54.165 53.050 0.001 0.000 0.866 268 N CB -0.103 38.384 38.487 -0.000 0.000 0.985 268 N HN 0.345 nan 8.380 nan 0.000 0.429 269 S N -0.913 114.809 115.700 0.037 0.000 2.561 269 S HA 0.346 4.816 4.470 0.000 0.000 0.303 269 S C 0.763 175.380 174.600 0.029 0.000 1.110 269 S CA -0.612 57.602 58.200 0.023 0.000 1.034 269 S CB 1.317 64.536 63.200 0.032 0.000 1.010 269 S HN 0.036 nan 8.310 nan 0.000 0.482 270 T N 3.777 118.295 114.554 -0.059 0.000 2.737 270 T HA -0.128 4.222 4.350 0.000 0.000 0.265 270 T C 1.839 176.392 174.700 -0.245 0.000 1.038 270 T CA 1.690 63.679 62.100 -0.185 0.000 1.144 270 T CB -0.362 68.280 68.868 -0.377 0.000 0.866 270 T HN 0.791 nan 8.240 nan 0.000 0.434 271 Q N 0.405 120.097 119.800 -0.179 0.000 2.096 271 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 271 Q C 2.129 178.125 176.000 -0.007 0.000 0.982 271 Q CA 1.858 57.605 55.803 -0.094 0.000 0.850 271 Q CB -0.295 28.412 28.738 -0.052 0.000 0.901 271 Q HN 0.442 nan 8.270 nan 0.000 0.422 272 T N 0.721 115.295 114.554 0.032 0.000 2.746 272 T HA -0.148 4.202 4.350 0.000 0.000 0.267 272 T C 1.270 175.975 174.700 0.008 0.000 1.039 272 T CA 1.291 63.440 62.100 0.082 0.000 1.142 272 T CB -0.455 68.520 68.868 0.178 0.000 0.866 272 T HN 0.397 nan 8.240 nan 0.000 0.444 273 F N 1.613 121.462 119.950 -0.169 0.000 2.113 273 F HA 0.007 4.534 4.527 0.000 0.000 0.297 273 F C 1.739 177.487 175.800 -0.086 0.000 1.103 273 F CA 0.636 58.365 58.000 -0.451 0.000 1.248 273 F CB -0.776 38.119 39.000 -0.175 0.000 0.999 273 F HN 0.041 nan 8.300 nan 0.000 0.475 274 F N 1.450 121.119 119.950 -0.468 0.000 2.126 274 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 274 F C 2.387 177.970 175.800 -0.362 0.000 1.096 274 F CA 1.446 59.165 58.000 -0.467 0.000 1.255 274 F CB -1.543 37.330 39.000 -0.213 0.000 0.997 274 F HN 0.069 nan 8.300 nan 0.000 0.479 275 N N 0.189 118.849 118.700 -0.067 0.000 2.120 275 N HA -0.127 4.613 4.740 0.000 0.000 0.188 275 N C 2.050 177.441 175.510 -0.199 0.000 1.024 275 N CA 1.460 54.436 53.050 -0.124 0.000 0.852 275 N CB -0.746 37.707 38.487 -0.057 0.000 1.003 275 N HN 0.247 nan 8.380 nan 0.000 0.424 276 A N 0.297 122.980 122.820 -0.229 0.000 1.930 276 A HA -0.082 4.238 4.320 0.000 0.000 0.217 276 A C 2.079 179.511 177.584 -0.253 0.000 1.175 276 A CA 0.717 52.620 52.037 -0.223 0.000 0.627 276 A CB -0.803 17.980 19.000 -0.363 0.000 0.815 276 A HN 0.262 nan 8.150 nan 0.000 0.443 277 F N 0.653 120.296 119.950 -0.512 0.000 2.113 277 F HA -0.134 4.393 4.527 0.000 0.000 0.297 277 F C 2.245 177.740 175.800 -0.508 0.000 1.103 277 F CA 1.852 59.567 58.000 -0.475 0.000 1.248 277 F CB -0.292 38.279 39.000 -0.716 0.000 0.999 277 F HN 0.028 nan 8.300 nan 0.000 0.475 278 V N 0.319 119.824 119.914 -0.682 0.000 2.295 278 V HA -0.308 3.812 4.120 0.000 0.000 0.246 278 V C 2.378 178.042 176.094 -0.717 0.000 1.049 278 V CA 2.271 63.916 62.300 -1.093 0.000 1.024 278 V CB -0.750 30.423 31.823 -1.083 0.000 0.648 278 V HN 0.403 nan 8.190 nan 0.000 0.447 279 E N 0.155 120.091 120.200 -0.440 0.000 2.051 279 E HA -0.237 4.113 4.350 0.000 0.000 0.192 279 E C 2.249 178.719 176.600 -0.218 0.000 0.991 279 E CA 1.478 57.721 56.400 -0.263 0.000 0.799 279 E CB -0.276 29.330 29.700 -0.157 0.000 0.748 279 E HN 0.559 nan 8.360 nan 0.000 0.449 280 A N 0.765 123.446 122.820 -0.231 0.000 1.902 280 A HA -0.180 4.140 4.320 0.000 0.000 0.217 280 A C 2.177 179.641 177.584 -0.199 0.000 1.181 280 A CA 1.458 53.404 52.037 -0.151 0.000 0.623 280 A CB -0.401 18.542 19.000 -0.095 0.000 0.818 280 A HN 0.281 nan 8.150 nan 0.000 0.443 281 M N -0.007 119.351 119.600 -0.404 0.000 2.117 281 M HA -0.140 4.340 4.480 0.000 0.000 0.262 281 M C 1.339 177.612 176.300 -0.045 0.000 1.065 281 M CA 1.528 56.658 55.300 -0.284 0.000 1.114 281 M CB -1.351 30.988 32.600 -0.435 0.000 1.361 281 M HN 0.351 nan 8.290 nan 0.000 0.408 282 D N -0.529 119.824 120.400 -0.078 0.000 2.219 282 D HA -0.084 4.556 4.640 0.000 0.000 0.205 282 D C 2.172 178.479 176.300 0.011 0.000 0.970 282 D CA 0.864 54.879 54.000 0.025 0.000 0.851 282 D CB -0.155 40.645 40.800 0.001 0.000 0.943 282 D HN 0.345 nan 8.370 nan 0.000 0.488 283 R N -0.056 120.431 120.500 -0.023 0.000 2.073 283 R HA 0.050 4.390 4.340 0.000 0.000 0.229 283 R C 2.334 178.636 176.300 0.003 0.000 1.120 283 R CA 0.687 56.782 56.100 -0.009 0.000 0.967 283 R CB -0.205 30.090 30.300 -0.008 0.000 0.862 283 R HN 0.158 nan 8.270 nan 0.000 0.436 284 M N -0.064 119.547 119.600 0.018 0.000 2.159 284 M HA -0.062 4.418 4.480 0.000 0.000 0.263 284 M C 1.817 178.134 176.300 0.028 0.000 1.063 284 M CA 1.995 57.315 55.300 0.034 0.000 1.110 284 M CB -0.113 32.538 32.600 0.085 0.000 1.374 284 M HN 0.251 nan 8.290 nan 0.000 0.411 285 G N 0.079 108.930 108.800 0.086 0.000 2.559 285 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 285 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 285 G C 1.099 176.035 174.900 0.059 0.000 1.126 285 G CA 0.406 45.587 45.100 0.134 0.000 0.778 285 G HN 0.478 nan 8.290 nan 0.000 0.543 286 N N 0.251 118.963 118.700 0.020 0.000 2.235 286 N HA 0.168 4.908 4.740 0.000 0.000 0.209 286 N C 0.126 175.616 175.510 -0.033 0.000 1.122 286 N CA -0.165 52.881 53.050 -0.007 0.000 0.845 286 N CB 0.402 38.884 38.487 -0.008 0.000 1.004 286 N HN 0.240 nan 8.380 nan 0.000 0.499 287 I N 1.971 122.513 120.570 -0.048 0.000 2.517 287 I HA -0.077 4.093 4.170 0.000 0.000 0.285 287 I C 0.759 176.825 176.117 -0.085 0.000 1.106 287 I CA 0.022 61.271 61.300 -0.086 0.000 1.402 287 I CB 0.329 38.250 38.000 -0.131 0.000 1.399 287 I HN 0.169 nan 8.210 nan 0.000 0.535 288 T N 4.372 118.874 114.554 -0.087 0.000 3.318 288 T HA -0.129 4.221 4.350 0.000 0.000 0.413 288 T C -1.887 172.771 174.700 -0.070 0.000 0.771 288 T CA -0.643 61.407 62.100 -0.084 0.000 2.056 288 T CB -1.905 66.897 68.868 -0.111 0.000 1.684 288 T HN 0.481 nan 8.240 nan 0.000 0.610 289 P HA 0.474 nan 4.420 nan 0.000 0.277 289 P C 0.209 177.482 177.300 -0.044 0.000 1.240 289 P CA -0.853 62.219 63.100 -0.046 0.000 0.798 289 P CB 0.951 32.622 31.700 -0.048 0.000 0.979 290 L N 2.168 123.369 121.223 -0.036 0.000 2.276 290 L HA 0.428 4.768 4.340 0.000 0.000 0.286 290 L C 1.178 178.022 176.870 -0.044 0.000 1.061 290 L CA -0.098 54.725 54.840 -0.027 0.000 0.807 290 L CB 1.202 43.257 42.059 -0.008 0.000 1.177 290 L HN 0.549 nan 8.230 nan 0.000 0.429 291 T N -0.974 113.555 114.554 -0.042 0.000 2.831 291 T HA 0.793 5.143 4.350 0.000 0.000 0.287 291 T C 0.537 175.226 174.700 -0.018 0.000 1.070 291 T CA -0.036 62.029 62.100 -0.058 0.000 1.010 291 T CB 1.897 70.723 68.868 -0.070 0.000 1.264 291 T HN 0.848 nan 8.240 nan 0.000 0.532 292 G N 1.285 110.085 108.800 0.000 0.000 2.620 292 G HA2 -0.359 3.601 3.960 0.000 0.000 0.315 292 G HA3 -0.359 3.601 3.960 0.000 0.000 0.315 292 G C 1.014 175.942 174.900 0.047 0.000 1.179 292 G CA 1.897 47.020 45.100 0.038 0.000 0.971 292 G HN 2.051 nan 8.290 nan 0.000 0.544 293 T N -0.818 113.756 114.554 0.034 0.000 3.054 293 T HA 0.439 4.789 4.350 0.000 0.000 0.255 293 T C 0.897 175.613 174.700 0.027 0.000 1.035 293 T CA 1.040 63.161 62.100 0.035 0.000 0.941 293 T CB 0.222 69.108 68.868 0.030 0.000 1.026 293 T HN 0.766 nan 8.240 nan 0.000 0.533 294 Q N 1.657 121.468 119.800 0.018 0.000 2.337 294 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 294 Q C 1.137 177.147 176.000 0.018 0.000 1.002 294 Q CA 0.468 56.279 55.803 0.014 0.000 0.888 294 Q CB 0.495 29.236 28.738 0.005 0.000 1.222 294 Q HN 0.594 nan 8.270 nan 0.000 0.400 295 G N 1.627 110.440 108.800 0.020 0.000 2.645 295 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 295 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 295 G C -0.606 174.312 174.900 0.030 0.000 1.322 295 G CA 0.148 45.263 45.100 0.024 0.000 0.898 295 G HN 0.819 nan 8.290 nan 0.000 0.573 296 Q N -2.111 117.710 119.800 0.035 0.000 2.831 296 Q HA 0.746 5.087 4.340 0.000 0.000 0.322 296 Q C -0.864 175.167 176.000 0.052 0.000 0.923 296 Q CA -1.188 54.641 55.803 0.043 0.000 0.767 296 Q CB 1.643 30.403 28.738 0.037 0.000 1.469 296 Q HN 0.766 nan 8.270 nan 0.000 0.496 297 I N 1.636 122.241 120.570 0.059 0.000 2.347 297 I HA 0.342 4.513 4.170 0.000 0.000 0.283 297 I C -0.100 176.045 176.117 0.048 0.000 1.058 297 I CA -0.519 60.821 61.300 0.066 0.000 1.202 297 I CB 0.888 38.939 38.000 0.084 0.000 1.386 297 I HN 0.464 nan 8.210 nan 0.000 0.475 298 R N 5.189 125.715 120.500 0.044 0.000 2.449 298 R HA 0.155 4.495 4.340 0.000 0.000 0.296 298 R C 0.801 177.119 176.300 0.029 0.000 1.047 298 R CA 0.029 56.151 56.100 0.036 0.000 1.018 298 R CB 0.708 31.031 30.300 0.038 0.000 0.962 298 R HN 0.704 nan 8.270 nan 0.000 0.428 299 L N 2.412 123.649 121.223 0.024 0.000 2.162 299 L HA 0.018 4.358 4.340 0.000 0.000 0.205 299 L C 0.816 177.696 176.870 0.015 0.000 1.086 299 L CA 0.529 55.379 54.840 0.017 0.000 0.778 299 L CB -0.251 41.816 42.059 0.014 0.000 0.928 299 L HN 0.559 nan 8.230 nan 0.000 0.446 300 N N -0.741 117.970 118.700 0.018 0.000 2.524 300 N HA 0.126 4.866 4.740 0.000 0.000 0.261 300 N C 0.438 175.964 175.510 0.026 0.000 0.998 300 N CA -0.481 52.581 53.050 0.018 0.000 0.915 300 N CB 1.297 39.791 38.487 0.013 0.000 1.187 300 N HN -0.017 nan 8.380 nan 0.000 0.507 301 c N 2.397 121.016 118.600 0.033 0.000 2.413 301 c HA -0.024 4.546 4.570 0.000 0.000 0.292 301 c C 2.081 176.195 174.090 0.040 0.000 1.435 301 c CA 0.502 56.858 56.329 0.045 0.000 1.791 301 c CB -1.008 41.538 42.510 0.061 0.000 1.784 301 c HN 0.686 nan 8.230 nan 0.000 0.548 302 R N 0.214 120.729 120.500 0.025 0.000 2.246 302 R HA 0.131 4.472 4.340 0.000 0.000 0.199 302 R C 0.447 176.757 176.300 0.016 0.000 0.984 302 R CA 0.613 56.717 56.100 0.006 0.000 1.015 302 R CB 0.160 30.452 30.300 -0.013 0.000 0.930 302 R HN 0.561 nan 8.270 nan 0.000 0.475 303 V N -3.413 116.517 119.914 0.026 0.000 3.049 303 V HA 0.448 4.568 4.120 0.000 0.000 0.309 303 V C -0.001 176.121 176.094 0.046 0.000 1.148 303 V CA -1.306 61.016 62.300 0.036 0.000 0.990 303 V CB 2.081 33.910 31.823 0.009 0.000 1.039 303 V HN -0.306 nan 8.190 nan 0.000 0.430 304 V N 2.654 122.608 119.914 0.066 0.000 2.811 304 V HA 0.244 4.364 4.120 0.000 0.000 0.302 304 V C 0.602 176.718 176.094 0.037 0.000 1.063 304 V CA -0.307 62.027 62.300 0.057 0.000 1.088 304 V CB 0.687 32.558 31.823 0.079 0.000 0.982 304 V HN 0.990 nan 8.190 nan 0.000 0.485 305 N N 2.291 121.010 118.700 0.031 0.000 2.492 305 N HA 0.132 4.872 4.740 0.000 0.000 0.260 305 N C 0.793 176.316 175.510 0.021 0.000 1.215 305 N CA 0.488 53.552 53.050 0.024 0.000 0.923 305 N CB 1.424 39.925 38.487 0.024 0.000 1.092 305 N HN 0.889 nan 8.380 nan 0.000 0.448 306 S N 0.682 116.391 115.700 0.015 0.000 3.249 306 S HA 0.303 4.773 4.470 0.000 0.000 0.237 306 S C 0.809 175.415 174.600 0.009 0.000 1.007 306 S CA 0.468 58.675 58.200 0.011 0.000 0.811 306 S CB -0.214 62.990 63.200 0.006 0.000 0.832 306 S HN 0.882 nan 8.310 nan 0.000 0.573 307 N N 0.000 118.704 118.700 0.007 0.000 1.763 307 N HA 0.000 4.740 4.740 0.000 0.000 0.220 307 N CA 0.000 nan 53.050 nan 0.000 0.885 307 N CB 0.000 nan 38.487 nan 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667