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 1gwu_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 GPFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DFDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNS 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 0.000 176.290 176.300 -0.016 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 Q N 4.052 123.848 119.800 -0.006 0.000 2.330 1 Q HA 0.305 4.645 4.340 0.000 0.000 0.279 1 Q C -0.554 175.432 176.000 -0.025 0.000 1.024 1 Q CA 0.357 56.153 55.803 -0.012 0.000 0.900 1 Q CB 0.665 29.404 28.738 0.000 0.000 1.221 1 Q HN 0.688 nan 8.270 nan 0.000 0.396 2 L N 1.444 122.640 121.223 -0.045 0.000 2.439 2 L HA 0.248 4.589 4.340 0.000 0.000 0.269 2 L C 0.778 177.635 176.870 -0.022 0.000 1.179 2 L CA 0.189 54.984 54.840 -0.074 0.000 0.828 2 L CB 0.609 42.625 42.059 -0.072 0.000 1.106 2 L HN 0.576 nan 8.230 nan 0.000 0.467 3 T N 1.596 116.145 114.554 -0.008 0.000 2.952 3 T HA 0.390 4.740 4.350 0.000 0.000 0.305 3 T C -2.295 172.429 174.700 0.041 0.000 1.064 3 T CA -1.505 60.616 62.100 0.035 0.000 1.008 3 T CB 2.057 70.966 68.868 0.068 0.000 1.078 3 T HN 0.231 nan 8.240 nan 0.000 0.459 4 P HA 0.026 nan 4.420 nan 0.000 0.226 4 P C 1.131 178.460 177.300 0.048 0.000 1.153 4 P CA 0.891 64.014 63.100 0.039 0.000 0.777 4 P CB 0.025 31.748 31.700 0.039 0.000 0.794 5 T N -5.659 108.922 114.554 0.045 0.000 3.163 5 T HA 0.098 4.448 4.350 0.000 0.000 0.252 5 T C 1.313 176.014 174.700 0.002 0.000 1.056 5 T CA -0.378 61.738 62.100 0.027 0.000 0.947 5 T CB -1.284 67.588 68.868 0.007 0.000 1.016 5 T HN -0.113 nan 8.240 nan 0.000 0.554 6 F N 1.984 121.827 119.950 -0.179 0.000 2.147 6 F HA -0.111 4.416 4.527 0.000 0.000 0.301 6 F C 1.058 176.605 175.800 -0.421 0.000 1.084 6 F CA 1.257 59.045 58.000 -0.353 0.000 1.268 6 F CB -0.231 38.436 39.000 -0.556 0.000 1.009 6 F HN 0.317 nan 8.300 nan 0.000 0.486 7 Y N -1.014 119.323 120.300 0.062 0.000 2.555 7 Y HA 0.107 4.658 4.550 0.000 0.000 0.259 7 Y C 1.457 177.330 175.900 -0.045 0.000 1.179 7 Y CA -0.510 57.577 58.100 -0.021 0.000 1.230 7 Y CB -0.267 38.232 38.460 0.065 0.000 1.146 7 Y HN -0.078 nan 8.280 nan 0.000 0.526 8 D N 0.190 120.619 120.400 0.047 0.000 2.263 8 D HA -0.149 4.492 4.640 0.000 0.000 0.208 8 D C 1.347 177.650 176.300 0.005 0.000 0.971 8 D CA 1.170 55.186 54.000 0.028 0.000 0.867 8 D CB 0.110 40.913 40.800 0.005 0.000 0.929 8 D HN 0.372 nan 8.370 nan 0.000 0.492 9 N N -0.852 117.835 118.700 -0.022 0.000 2.499 9 N HA -0.036 4.704 4.740 0.000 0.000 0.182 9 N C 1.739 177.243 175.510 -0.010 0.000 1.034 9 N CA 0.753 53.786 53.050 -0.027 0.000 0.882 9 N CB 0.012 38.464 38.487 -0.058 0.000 1.125 9 N HN 0.107 nan 8.380 nan 0.000 0.436 10 S N -1.138 114.564 115.700 0.002 0.000 2.436 10 S HA 0.057 4.527 4.470 0.000 0.000 0.228 10 S C 1.161 175.794 174.600 0.056 0.000 1.014 10 S CA 0.058 58.279 58.200 0.035 0.000 0.950 10 S CB -0.050 63.184 63.200 0.057 0.000 0.784 10 S HN 0.283 nan 8.310 nan 0.000 0.504 11 c N 2.756 121.405 118.600 0.082 0.000 3.079 11 c HA 0.435 5.005 4.570 0.000 0.000 0.246 11 c C -2.075 172.037 174.090 0.035 0.000 1.025 11 c CA -1.206 55.135 56.329 0.019 0.000 1.081 11 c CB 0.900 43.362 42.510 -0.081 0.000 1.757 11 c HN 0.320 nan 8.230 nan 0.000 0.646 12 P HA -0.080 nan 4.420 nan 0.000 0.221 12 P C 0.663 177.967 177.300 0.007 0.000 1.145 12 P CA 1.504 64.620 63.100 0.026 0.000 0.795 12 P CB 0.131 31.838 31.700 0.012 0.000 0.775 13 N N -0.603 118.090 118.700 -0.012 0.000 2.238 13 N HA 0.012 4.752 4.740 0.000 0.000 0.222 13 N C 1.499 176.983 175.510 -0.043 0.000 1.133 13 N CA -0.068 52.967 53.050 -0.024 0.000 0.854 13 N CB 0.267 38.740 38.487 -0.024 0.000 1.041 13 N HN -0.009 nan 8.380 nan 0.000 0.510 14 V N 1.419 121.299 119.914 -0.057 0.000 2.287 14 V HA -0.264 3.856 4.120 0.000 0.000 0.248 14 V C 2.385 178.431 176.094 -0.081 0.000 1.053 14 V CA 2.706 64.947 62.300 -0.098 0.000 1.027 14 V CB -0.546 31.168 31.823 -0.181 0.000 0.646 14 V HN 0.431 nan 8.190 nan 0.000 0.447 15 S N 0.162 115.825 115.700 -0.062 0.000 2.399 15 S HA -0.218 4.253 4.470 0.000 0.000 0.231 15 S C 1.778 176.336 174.600 -0.070 0.000 1.022 15 S CA 1.626 59.781 58.200 -0.075 0.000 0.983 15 S CB -0.904 62.249 63.200 -0.078 0.000 0.803 15 S HN 0.759 nan 8.310 nan 0.000 0.480 16 N N 1.844 120.512 118.700 -0.054 0.000 2.188 16 N HA 0.063 4.803 4.740 0.000 0.000 0.184 16 N C 1.823 177.306 175.510 -0.045 0.000 1.018 16 N CA 1.521 54.544 53.050 -0.045 0.000 0.858 16 N CB -0.378 38.088 38.487 -0.034 0.000 0.989 16 N HN 0.484 nan 8.380 nan 0.000 0.426 17 I N 0.822 121.362 120.570 -0.049 0.000 2.252 17 I HA -0.187 3.983 4.170 0.000 0.000 0.245 17 I C 2.220 178.307 176.117 -0.050 0.000 1.102 17 I CA 0.700 61.972 61.300 -0.047 0.000 1.385 17 I CB -0.228 37.741 38.000 -0.052 0.000 1.064 17 I HN -0.119 nan 8.210 nan 0.000 0.414 18 V N 0.976 120.852 119.914 -0.062 0.000 2.295 18 V HA -0.297 3.823 4.120 0.000 0.000 0.246 18 V C 2.662 178.721 176.094 -0.059 0.000 1.049 18 V CA 2.078 64.339 62.300 -0.065 0.000 1.024 18 V CB -0.773 30.999 31.823 -0.084 0.000 0.648 18 V HN 0.424 nan 8.190 nan 0.000 0.447 19 R N 0.135 120.598 120.500 -0.062 0.000 2.083 19 R HA -0.209 4.131 4.340 0.000 0.000 0.237 19 R C 2.056 178.334 176.300 -0.037 0.000 1.137 19 R CA 2.259 58.327 56.100 -0.053 0.000 0.951 19 R CB -0.450 29.817 30.300 -0.055 0.000 0.851 19 R HN 0.499 nan 8.270 nan 0.000 0.434 20 D N -0.365 120.015 120.400 -0.033 0.000 2.149 20 D HA -0.129 4.512 4.640 0.000 0.000 0.198 20 D C 1.779 178.066 176.300 -0.022 0.000 0.990 20 D CA 1.809 55.794 54.000 -0.024 0.000 0.839 20 D CB -0.436 40.351 40.800 -0.022 0.000 0.948 20 D HN 0.313 nan 8.370 nan 0.000 0.460 21 T N 0.979 115.518 114.554 -0.026 0.000 2.746 21 T HA -0.078 4.272 4.350 0.000 0.000 0.267 21 T C 2.224 176.912 174.700 -0.021 0.000 1.039 21 T CA 0.658 62.744 62.100 -0.023 0.000 1.142 21 T CB -0.161 68.691 68.868 -0.026 0.000 0.866 21 T HN 0.185 nan 8.240 nan 0.000 0.444 22 I N 0.701 121.256 120.570 -0.025 0.000 2.252 22 I HA -0.119 4.051 4.170 0.000 0.000 0.245 22 I C 2.478 178.589 176.117 -0.011 0.000 1.102 22 I CA 0.752 62.040 61.300 -0.021 0.000 1.385 22 I CB -0.520 37.464 38.000 -0.026 0.000 1.064 22 I HN 0.072 nan 8.210 nan 0.000 0.414 23 V N 1.441 121.348 119.914 -0.011 0.000 2.332 23 V HA -0.325 3.795 4.120 0.000 0.000 0.248 23 V C 2.274 178.367 176.094 -0.002 0.000 1.055 23 V CA 2.530 64.828 62.300 -0.003 0.000 1.038 23 V CB -0.963 30.857 31.823 -0.005 0.000 0.651 23 V HN 0.514 nan 8.190 nan 0.000 0.450 24 N N 0.255 118.952 118.700 -0.005 0.000 2.084 24 N HA -0.218 4.522 4.740 0.000 0.000 0.190 24 N C 1.805 177.314 175.510 -0.003 0.000 1.030 24 N CA 1.747 54.795 53.050 -0.004 0.000 0.849 24 N CB -0.190 38.294 38.487 -0.006 0.000 1.012 24 N HN 0.461 nan 8.380 nan 0.000 0.423 25 E N 0.235 120.432 120.200 -0.006 0.000 2.106 25 E HA -0.039 4.311 4.350 0.000 0.000 0.192 25 E C 1.893 178.490 176.600 -0.004 0.000 0.984 25 E CA 0.815 57.211 56.400 -0.007 0.000 0.806 25 E CB -0.380 29.312 29.700 -0.013 0.000 0.750 25 E HN 0.461 nan 8.360 nan 0.000 0.458 26 L N 0.103 121.325 121.223 -0.000 0.000 2.187 26 L HA -0.170 4.170 4.340 0.000 0.000 0.213 26 L C 2.530 179.406 176.870 0.010 0.000 1.100 26 L CA 1.114 55.959 54.840 0.007 0.000 0.765 26 L CB -0.264 41.805 42.059 0.017 0.000 0.904 26 L HN 0.127 nan 8.230 nan 0.000 0.437 27 R N -0.505 120.000 120.500 0.008 0.000 2.096 27 R HA -0.134 4.206 4.340 0.000 0.000 0.235 27 R C 2.386 178.691 176.300 0.008 0.000 1.127 27 R CA 1.811 57.917 56.100 0.010 0.000 0.968 27 R CB -0.240 30.065 30.300 0.008 0.000 0.861 27 R HN 0.482 nan 8.270 nan 0.000 0.440 28 S N -0.945 114.758 115.700 0.005 0.000 2.497 28 S HA 0.003 4.473 4.470 0.000 0.000 0.218 28 S C 0.265 174.867 174.600 0.003 0.000 1.023 28 S CA -0.179 58.024 58.200 0.005 0.000 0.913 28 S CB 0.518 63.720 63.200 0.003 0.000 0.800 28 S HN 0.065 nan 8.310 nan 0.000 0.505 29 D N 1.681 122.081 120.400 -0.000 0.000 2.375 29 D HA 0.449 5.089 4.640 0.000 0.000 0.259 29 D C -2.592 173.705 176.300 -0.006 0.000 1.235 29 D CA -2.251 51.746 54.000 -0.005 0.000 0.924 29 D CB 1.784 42.576 40.800 -0.013 0.000 1.143 29 D HN -0.093 nan 8.370 nan 0.000 0.529 30 P HA 0.008 nan 4.420 nan 0.000 0.230 30 P C 1.071 178.367 177.300 -0.006 0.000 1.158 30 P CA 0.488 63.595 63.100 0.011 0.000 0.769 30 P CB 0.235 31.950 31.700 0.024 0.000 0.807 31 R N -0.587 119.895 120.500 -0.030 0.000 2.297 31 R HA 0.086 4.426 4.340 0.000 0.000 0.197 31 R C 1.803 178.032 176.300 -0.119 0.000 0.943 31 R CA 0.087 56.141 56.100 -0.076 0.000 1.038 31 R CB -0.490 29.777 30.300 -0.054 0.000 0.957 31 R HN 0.065 nan 8.270 nan 0.000 0.484 32 I N 0.896 121.417 120.570 -0.080 0.000 2.361 32 I HA -0.151 4.019 4.170 0.000 0.000 0.251 32 I C 1.935 177.989 176.117 -0.104 0.000 1.133 32 I CA 1.297 62.544 61.300 -0.087 0.000 1.413 32 I CB -0.112 37.856 38.000 -0.054 0.000 1.073 32 I HN 0.192 nan 8.210 nan 0.000 0.424 33 A N 0.364 123.132 122.820 -0.086 0.000 1.902 33 A HA -0.082 4.239 4.320 0.000 0.000 0.217 33 A C 2.513 179.977 177.584 -0.200 0.000 1.181 33 A CA 1.735 53.753 52.037 -0.033 0.000 0.623 33 A CB -1.271 17.806 19.000 0.129 0.000 0.818 33 A HN 0.501 nan 8.150 nan 0.000 0.443 34 A N -0.408 122.032 122.820 -0.633 0.000 1.877 34 A HA -0.089 4.231 4.320 0.000 0.000 0.216 34 A C 2.448 179.825 177.584 -0.344 0.000 1.186 34 A CA 2.143 53.587 52.037 -0.988 0.000 0.620 34 A CB -0.952 17.416 19.000 -1.053 0.000 0.822 34 A HN 0.463 nan 8.150 nan 0.000 0.443 35 S N -0.175 115.381 115.700 -0.241 0.000 2.368 35 S HA -0.116 4.354 4.470 0.000 0.000 0.225 35 S C 1.802 176.315 174.600 -0.146 0.000 1.030 35 S CA 1.520 59.617 58.200 -0.171 0.000 0.999 35 S CB -0.476 62.626 63.200 -0.163 0.000 0.844 35 S HN 0.535 nan 8.310 nan 0.000 0.459 36 I N 0.889 121.392 120.570 -0.111 0.000 2.252 36 I HA -0.144 4.026 4.170 0.000 0.000 0.245 36 I C 2.303 178.433 176.117 0.022 0.000 1.102 36 I CA 0.696 61.958 61.300 -0.064 0.000 1.385 36 I CB -0.293 37.678 38.000 -0.048 0.000 1.064 36 I HN 0.240 nan 8.210 nan 0.000 0.414 37 L N 1.171 122.440 121.223 0.077 0.000 2.042 37 L HA -0.224 4.117 4.340 0.000 0.000 0.210 37 L C 2.606 179.595 176.870 0.198 0.000 1.076 37 L CA 1.851 56.813 54.840 0.203 0.000 0.749 37 L CB -0.681 41.586 42.059 0.347 0.000 0.893 37 L HN 0.096 nan 8.230 nan 0.000 0.432 38 R N -0.768 119.784 120.500 0.087 0.000 2.092 38 R HA -0.114 4.226 4.340 0.000 0.000 0.231 38 R C 2.274 178.522 176.300 -0.087 0.000 1.119 38 R CA 1.497 57.617 56.100 0.034 0.000 0.970 38 R CB -0.286 29.953 30.300 -0.102 0.000 0.864 38 R HN 0.474 nan 8.270 nan 0.000 0.440 39 L N -0.507 120.673 121.223 -0.072 0.000 2.046 39 L HA -0.213 4.127 4.340 0.000 0.000 0.208 39 L C 2.538 179.477 176.870 0.114 0.000 1.077 39 L CA 1.647 56.466 54.840 -0.034 0.000 0.747 39 L CB -0.629 41.390 42.059 -0.067 0.000 0.896 39 L HN 0.365 nan 8.230 nan 0.000 0.432 40 H N -0.033 119.078 119.070 0.068 0.000 2.357 40 H HA -0.255 4.301 4.556 0.001 0.000 0.301 40 H C 2.049 177.492 175.328 0.191 0.000 1.082 40 H CA 1.810 57.927 56.048 0.115 0.000 1.342 40 H CB -0.323 29.502 29.762 0.105 0.000 1.389 40 H HN 0.321 nan 8.280 nan 0.000 0.511 41 F N 0.190 120.117 119.950 -0.038 0.000 2.095 41 F HA -0.260 4.267 4.527 0.000 0.000 0.298 41 F C 2.203 178.028 175.800 0.042 0.000 1.104 41 F CA 1.924 59.871 58.000 -0.089 0.000 1.232 41 F CB -0.405 38.545 39.000 -0.084 0.000 0.987 41 F HN 0.316 nan 8.300 nan 0.000 0.475 42 H N -1.151 117.643 119.070 -0.460 0.000 2.491 42 H HA -0.159 4.397 4.556 0.000 0.000 0.290 42 H C 1.538 176.767 175.328 -0.165 0.000 1.050 42 H CA 0.769 56.538 56.048 -0.466 0.000 1.309 42 H CB -0.109 29.474 29.762 -0.297 0.000 1.392 42 H HN 0.390 nan 8.280 nan 0.000 0.554 43 D N 0.492 120.926 120.400 0.056 0.000 2.091 43 D HA -0.113 4.527 4.640 0.000 0.000 0.199 43 D C 2.190 178.499 176.300 0.014 0.000 0.980 43 D CA 0.833 54.870 54.000 0.062 0.000 0.831 43 D CB -0.450 40.412 40.800 0.103 0.000 0.987 43 D HN 0.228 nan 8.370 nan 0.000 0.460 44 c N -0.140 118.446 118.600 -0.023 0.000 2.419 44 c HA -0.036 4.534 4.570 0.000 0.000 0.281 44 c C 2.302 176.416 174.090 0.040 0.000 1.336 44 c CA 0.026 56.347 56.329 -0.013 0.000 1.770 44 c CB -1.505 40.965 42.510 -0.067 0.000 1.929 44 c HN 0.263 nan 8.230 nan 0.000 0.509 45 F N 0.464 120.300 119.950 -0.189 0.000 2.811 45 F HA 0.159 4.686 4.527 0.000 0.000 0.301 45 F C 0.712 176.393 175.800 -0.199 0.000 1.151 45 F CA 0.649 58.523 58.000 -0.210 0.000 1.412 45 F CB 0.009 38.830 39.000 -0.298 0.000 1.113 45 F HN -0.052 nan 8.300 nan 0.000 0.579 46 V N 0.269 120.152 119.914 -0.052 0.000 2.398 46 V HA 0.228 4.348 4.120 0.000 0.000 0.282 46 V C 0.169 176.136 176.094 -0.212 0.000 1.014 46 V CA -1.032 61.200 62.300 -0.114 0.000 0.838 46 V CB 0.993 32.795 31.823 -0.035 0.000 1.018 46 V HN 0.262 nan 8.190 nan 0.000 0.432 47 N N 3.480 121.965 118.700 -0.358 0.000 2.753 47 N HA -0.161 4.579 4.740 0.000 0.000 0.251 47 N C 0.421 175.787 175.510 -0.240 0.000 1.097 47 N CA 2.046 54.822 53.050 -0.457 0.000 0.786 47 N CB -0.738 37.199 38.487 -0.917 0.000 1.137 47 N HN 1.844 nan 8.380 nan 0.000 0.566 48 G N -1.874 106.821 108.800 -0.175 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 -0.020 174.849 174.900 -0.051 0.000 1.370 48 G CA -0.366 44.668 45.100 -0.111 0.000 0.856 48 G HN 0.847 nan 8.290 nan 0.000 0.538 49 c N 1.326 119.913 118.600 -0.022 0.000 2.210 49 c HA 0.515 5.085 4.570 0.000 0.000 0.377 49 c C 0.831 174.949 174.090 0.046 0.000 1.037 49 c CA 0.173 56.521 56.329 0.031 0.000 1.405 49 c CB -1.154 41.404 42.510 0.080 0.000 1.802 49 c HN 0.799 nan 8.230 nan 0.000 0.495 50 D N 0.483 120.915 120.400 0.052 0.000 2.582 50 D HA 0.239 4.880 4.640 0.000 0.000 0.246 50 D C 1.071 177.416 176.300 0.076 0.000 1.334 50 D CA 0.244 54.279 54.000 0.057 0.000 0.805 50 D CB -0.273 40.561 40.800 0.057 0.000 1.087 50 D HN 0.557 nan 8.370 nan 0.000 0.499 51 A N 0.729 123.603 122.820 0.091 0.000 2.829 51 A HA -0.308 4.012 4.320 0.000 0.000 0.267 51 A C 1.943 179.580 177.584 0.089 0.000 1.370 51 A CA 1.564 53.659 52.037 0.098 0.000 0.900 51 A CB -2.592 16.457 19.000 0.082 0.000 1.044 51 A HN 0.822 nan 8.150 nan 0.000 0.691 52 S N -0.814 114.947 115.700 0.101 0.000 2.400 52 S HA -0.164 4.306 4.470 0.000 0.000 0.232 52 S C 1.648 176.289 174.600 0.068 0.000 1.025 52 S CA 1.463 59.715 58.200 0.087 0.000 0.993 52 S CB -0.447 62.900 63.200 0.246 0.000 0.808 52 S HN 1.484 nan 8.310 nan 0.000 0.478 53 I N 1.616 122.251 120.570 0.109 0.000 2.567 53 I HA 0.037 4.207 4.170 0.000 0.000 0.257 53 I C 1.824 177.998 176.117 0.094 0.000 1.184 53 I CA 0.948 62.322 61.300 0.123 0.000 1.451 53 I CB -0.350 37.767 38.000 0.195 0.000 1.089 53 I HN 0.327 nan 8.210 nan 0.000 0.441 54 L N -0.242 121.041 121.223 0.100 0.000 2.492 54 L HA 0.042 4.382 4.340 0.000 0.000 0.223 54 L C 0.776 177.624 176.870 -0.038 0.000 1.132 54 L CA -0.050 54.824 54.840 0.057 0.000 0.850 54 L CB -0.513 41.618 42.059 0.121 0.000 0.966 54 L HN 0.061 nan 8.230 nan 0.000 0.454 55 L N 0.616 121.837 121.223 -0.004 0.000 2.416 55 L HA 0.070 4.410 4.340 0.000 0.000 0.272 55 L C 0.125 176.996 176.870 0.002 0.000 1.161 55 L CA -0.113 54.746 54.840 0.032 0.000 0.845 55 L CB 0.318 42.441 42.059 0.106 0.000 1.119 55 L HN 0.034 nan 8.230 nan 0.000 0.464 56 D N 1.534 121.925 120.400 -0.016 0.000 2.383 56 D HA 0.107 4.747 4.640 0.000 0.000 0.248 56 D C 0.161 176.434 176.300 -0.044 0.000 1.170 56 D CA -0.386 53.577 54.000 -0.062 0.000 0.977 56 D CB 0.542 41.291 40.800 -0.085 0.000 1.120 56 D HN 0.348 nan 8.370 nan 0.000 0.481 57 N N -0.156 118.489 118.700 -0.091 0.000 2.395 57 N HA 0.040 4.781 4.740 0.000 0.000 0.246 57 N C -0.160 175.178 175.510 -0.286 0.000 1.246 57 N CA 0.513 53.472 53.050 -0.150 0.000 0.879 57 N CB 0.356 38.774 38.487 -0.116 0.000 1.098 57 N HN 0.395 nan 8.380 nan 0.000 0.444 58 T N -3.227 111.034 114.554 -0.488 0.000 2.865 58 T HA 0.329 4.679 4.350 0.000 0.000 0.294 58 T C 1.146 175.613 174.700 -0.389 0.000 1.119 58 T CA -0.456 61.330 62.100 -0.523 0.000 1.007 58 T CB 0.866 69.227 68.868 -0.846 0.000 1.225 58 T HN 0.416 nan 8.240 nan 0.000 0.515 59 T N -1.258 113.131 114.554 -0.276 0.000 3.072 59 T HA 0.002 4.353 4.350 0.000 0.000 0.266 59 T C 1.772 176.373 174.700 -0.165 0.000 1.127 59 T CA 1.129 63.123 62.100 -0.178 0.000 1.107 59 T CB -0.623 68.173 68.868 -0.120 0.000 0.910 59 T HN 0.794 nan 8.240 nan 0.000 0.513 60 S N 0.499 116.058 115.700 -0.234 0.000 2.502 60 S HA 0.389 4.859 4.470 0.000 0.000 0.215 60 S C 0.137 174.725 174.600 -0.021 0.000 1.009 60 S CA -0.951 57.181 58.200 -0.114 0.000 0.908 60 S CB -0.444 62.723 63.200 -0.055 0.000 0.801 60 S HN 0.698 nan 8.310 nan 0.000 0.505 61 F N 0.059 119.963 119.950 -0.076 0.000 2.608 61 F HA 0.790 5.317 4.527 0.000 0.000 0.309 61 F C -0.677 175.068 175.800 -0.091 0.000 1.103 61 F CA -1.558 56.385 58.000 -0.095 0.000 0.954 61 F CB 0.899 39.809 39.000 -0.149 0.000 1.267 61 F HN -0.325 nan 8.300 nan 0.000 0.444 62 R N 1.193 121.801 120.500 0.181 0.000 2.582 62 R HA 0.334 4.674 4.340 0.000 0.000 0.271 62 R C 0.032 176.438 176.300 0.177 0.000 1.078 62 R CA -0.513 55.644 56.100 0.096 0.000 1.127 62 R CB 1.219 31.541 30.300 0.036 0.000 1.038 62 R HN 0.932 nan 8.270 nan 0.000 0.500 63 T N 0.323 114.927 114.554 0.083 0.000 2.907 63 T HA 0.042 4.392 4.350 0.000 0.000 0.298 63 T C 1.039 175.748 174.700 0.014 0.000 1.017 63 T CA -0.195 61.941 62.100 0.062 0.000 1.118 63 T CB 0.461 69.319 68.868 -0.017 0.000 0.948 63 T HN 0.478 nan 8.240 nan 0.000 0.531 64 E N 2.104 122.312 120.200 0.013 0.000 2.409 64 E HA -0.067 4.283 4.350 0.000 0.000 0.198 64 E C 1.822 178.427 176.600 0.008 0.000 1.024 64 E CA 0.664 57.073 56.400 0.015 0.000 0.861 64 E CB 0.140 29.868 29.700 0.046 0.000 0.788 64 E HN 0.645 nan 8.360 nan 0.000 0.521 65 K N 0.677 121.062 120.400 -0.024 0.000 2.442 65 K HA -0.103 4.218 4.320 0.000 0.000 0.198 65 K C 0.678 177.277 176.600 -0.002 0.000 1.044 65 K CA 0.725 57.003 56.287 -0.014 0.000 0.948 65 K CB 0.180 32.593 32.500 -0.145 0.000 0.762 65 K HN 0.045 nan 8.250 nan 0.000 0.472 66 D N 0.517 120.892 120.400 -0.041 0.000 2.342 66 D HA 0.091 4.732 4.640 0.000 0.000 0.221 66 D C 0.004 176.200 176.300 -0.173 0.000 1.101 66 D CA 0.086 54.038 54.000 -0.080 0.000 0.837 66 D CB 0.273 41.023 40.800 -0.083 0.000 0.938 66 D HN 0.132 nan 8.370 nan 0.000 0.508 67 A N -0.330 122.411 122.820 -0.132 0.000 2.366 67 A HA 0.230 4.550 4.320 0.000 0.000 0.249 67 A C 0.924 178.391 177.584 -0.195 0.000 1.084 67 A CA -0.341 51.569 52.037 -0.211 0.000 0.794 67 A CB 0.106 19.065 19.000 -0.068 0.000 1.034 67 A HN 0.058 nan 8.150 nan 0.000 0.491 68 F N 1.265 121.268 119.950 0.088 0.000 2.161 68 F HA -0.114 4.413 4.527 0.000 0.000 0.300 68 F C 2.414 178.286 175.800 0.120 0.000 1.089 68 F CA 1.836 59.908 58.000 0.121 0.000 1.282 68 F CB -0.252 38.832 39.000 0.141 0.000 1.010 68 F HN 0.640 nan 8.300 nan 0.000 0.485 69 G N -1.261 107.655 108.800 0.194 0.000 2.920 69 G HA2 -0.089 3.872 3.960 0.000 0.000 0.208 69 G HA3 -0.089 3.872 3.960 0.000 0.000 0.208 69 G C 1.342 176.358 174.900 0.194 0.000 1.159 69 G CA 0.322 45.492 45.100 0.117 0.000 0.784 69 G HN 0.227 nan 8.290 nan 0.000 0.535 70 N N 0.233 119.033 118.700 0.167 0.000 2.503 70 N HA 0.147 4.887 4.740 0.000 0.000 0.210 70 N C 1.169 176.792 175.510 0.187 0.000 1.077 70 N CA 0.241 53.420 53.050 0.215 0.000 0.855 70 N CB 0.255 38.860 38.487 0.197 0.000 1.323 70 N HN 0.186 nan 8.380 nan 0.000 0.452 71 A N 1.699 124.599 122.820 0.133 0.000 2.511 71 A HA 0.125 4.445 4.320 0.000 0.000 0.242 71 A C 0.776 178.453 177.584 0.155 0.000 1.069 71 A CA 0.107 52.213 52.037 0.116 0.000 0.763 71 A CB -0.344 18.692 19.000 0.061 0.000 1.001 71 A HN 0.463 nan 8.150 nan 0.000 0.498 72 N N 0.209 118.990 118.700 0.135 0.000 2.727 72 N HA -0.190 4.550 4.740 0.000 0.000 0.249 72 N C 0.268 175.873 175.510 0.159 0.000 1.048 72 N CA 1.662 54.789 53.050 0.128 0.000 0.714 72 N CB -0.994 37.559 38.487 0.110 0.000 0.959 72 N HN 0.820 nan 8.380 nan 0.000 0.544 73 S N -2.287 113.513 115.700 0.167 0.000 4.696 73 S HA 0.492 4.963 4.470 0.000 0.000 0.185 73 S C -0.089 174.578 174.600 0.112 0.000 1.139 73 S CA 0.468 58.772 58.200 0.173 0.000 1.227 73 S CB -0.568 62.773 63.200 0.235 0.000 1.682 73 S HN 0.725 nan 8.310 nan 0.000 0.551 74 A N 3.215 126.114 122.820 0.131 0.000 2.498 74 A HA 0.609 4.930 4.320 0.000 0.000 0.239 74 A C 0.324 177.886 177.584 -0.036 0.000 1.068 74 A CA 0.091 52.151 52.037 0.038 0.000 0.766 74 A CB -0.115 19.005 19.000 0.200 0.000 1.003 74 A HN 0.738 nan 8.150 nan 0.000 0.497 75 R N 0.297 120.620 120.500 -0.295 0.000 2.766 75 R HA 0.707 5.047 4.340 0.000 0.000 0.270 75 R C 0.420 176.421 176.300 -0.499 0.000 1.035 75 R CA -0.392 55.517 56.100 -0.317 0.000 0.911 75 R CB 0.501 30.738 30.300 -0.105 0.000 1.243 75 R HN 2.043 nan 8.270 nan 0.000 0.460 76 G N -0.311 108.302 108.800 -0.312 0.000 2.176 76 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 76 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 76 G C 0.321 175.100 174.900 -0.203 0.000 0.986 76 G CA 0.278 45.236 45.100 -0.238 0.000 0.643 76 G HN 0.504 nan 8.290 nan 0.000 0.522 77 F N 1.352 121.308 119.950 0.010 0.000 2.120 77 F HA -0.012 4.515 4.527 0.000 0.000 0.300 77 F C 0.629 176.434 175.800 0.008 0.000 1.095 77 F CA 1.872 59.880 58.000 0.013 0.000 1.249 77 F CB -1.075 37.935 39.000 0.017 0.000 0.995 77 F HN 0.256 nan 8.300 nan 0.000 0.480 78 P HA -0.094 nan 4.420 nan 0.000 0.221 78 P C 1.692 179.023 177.300 0.052 0.000 1.150 78 P CA 1.014 64.169 63.100 0.092 0.000 0.800 78 P CB 0.019 31.761 31.700 0.069 0.000 0.787 79 V N -0.219 119.711 119.914 0.027 0.000 2.453 79 V HA -0.177 3.943 4.120 0.000 0.000 0.247 79 V C 2.257 178.356 176.094 0.008 0.000 1.048 79 V CA 1.373 63.675 62.300 0.003 0.000 1.049 79 V CB -0.966 30.844 31.823 -0.022 0.000 0.672 79 V HN 0.046 nan 8.190 nan 0.000 0.457 80 I N 0.292 120.875 120.570 0.023 0.000 2.315 80 I HA -0.174 3.996 4.170 0.000 0.000 0.248 80 I C 2.271 178.412 176.117 0.040 0.000 1.117 80 I CA 1.494 62.814 61.300 0.033 0.000 1.404 80 I CB -1.249 36.794 38.000 0.072 0.000 1.071 80 I HN 0.340 nan 8.210 nan 0.000 0.419 81 D N 0.442 120.877 120.400 0.057 0.000 2.144 81 D HA -0.197 4.443 4.640 0.000 0.000 0.199 81 D C 2.285 178.598 176.300 0.021 0.000 0.984 81 D CA 0.962 54.988 54.000 0.043 0.000 0.834 81 D CB -0.176 40.654 40.800 0.049 0.000 0.955 81 D HN 0.318 nan 8.370 nan 0.000 0.465 82 R N 0.603 121.113 120.500 0.016 0.000 2.066 82 R HA -0.087 4.254 4.340 0.000 0.000 0.232 82 R C 2.530 178.827 176.300 -0.005 0.000 1.131 82 R CA 1.268 57.371 56.100 0.005 0.000 0.955 82 R CB -0.128 30.174 30.300 0.003 0.000 0.851 82 R HN 0.226 nan 8.270 nan 0.000 0.432 83 M N -0.280 119.315 119.600 -0.009 0.000 2.229 83 M HA -0.025 4.455 4.480 0.000 0.000 0.264 83 M C 1.985 178.270 176.300 -0.025 0.000 1.063 83 M CA 1.663 56.950 55.300 -0.022 0.000 1.114 83 M CB -0.273 32.309 32.600 -0.030 0.000 1.387 83 M HN -0.156 nan 8.290 nan 0.000 0.420 84 K N 1.530 121.922 120.400 -0.014 0.000 2.097 84 K HA 0.035 4.355 4.320 0.000 0.000 0.206 84 K C 2.004 178.593 176.600 -0.018 0.000 1.049 84 K CA 1.949 58.226 56.287 -0.017 0.000 0.933 84 K CB -0.677 31.823 32.500 0.002 0.000 0.717 84 K HN 0.448 nan 8.250 nan 0.000 0.442 85 A N 0.405 123.220 122.820 -0.010 0.000 1.930 85 A HA 0.025 4.345 4.320 0.000 0.000 0.217 85 A C 2.354 179.928 177.584 -0.017 0.000 1.175 85 A CA 1.812 53.843 52.037 -0.010 0.000 0.627 85 A CB -0.933 18.064 19.000 -0.004 0.000 0.815 85 A HN 0.422 nan 8.150 nan 0.000 0.443 86 A N -0.640 122.168 122.820 -0.020 0.000 1.898 86 A HA 0.040 4.360 4.320 0.000 0.000 0.216 86 A C 2.191 179.754 177.584 -0.035 0.000 1.181 86 A CA 1.688 53.711 52.037 -0.025 0.000 0.620 86 A CB -0.774 18.210 19.000 -0.026 0.000 0.819 86 A HN 0.356 nan 8.150 nan 0.000 0.442 87 V N 0.151 120.038 119.914 -0.046 0.000 2.453 87 V HA -0.160 3.960 4.120 0.000 0.000 0.247 87 V C 2.503 178.564 176.094 -0.056 0.000 1.048 87 V CA 1.877 64.138 62.300 -0.066 0.000 1.049 87 V CB -0.622 31.144 31.823 -0.095 0.000 0.672 87 V HN 0.482 nan 8.190 nan 0.000 0.457 88 E N -0.040 120.136 120.200 -0.040 0.000 2.110 88 E HA -0.188 4.162 4.350 0.000 0.000 0.193 88 E C 2.495 179.082 176.600 -0.022 0.000 0.988 88 E CA 1.585 57.968 56.400 -0.028 0.000 0.804 88 E CB -0.407 29.283 29.700 -0.017 0.000 0.745 88 E HN 0.551 nan 8.360 nan 0.000 0.458 89 S N 0.219 115.906 115.700 -0.022 0.000 2.368 89 S HA -0.095 4.376 4.470 0.000 0.000 0.224 89 S C 2.032 176.620 174.600 -0.020 0.000 1.029 89 S CA 1.283 59.472 58.200 -0.017 0.000 0.988 89 S CB -0.015 63.175 63.200 -0.016 0.000 0.838 89 S HN 0.290 nan 8.310 nan 0.000 0.462 90 A N -0.375 122.429 122.820 -0.027 0.000 1.929 90 A HA 0.121 4.441 4.320 0.000 0.000 0.216 90 A C 1.120 178.688 177.584 -0.028 0.000 1.176 90 A CA 1.068 53.088 52.037 -0.028 0.000 0.628 90 A CB -0.449 18.529 19.000 -0.036 0.000 0.816 90 A HN 0.639 nan 8.150 nan 0.000 0.444 91 c N -0.300 118.279 118.600 -0.035 0.000 3.362 91 c HA 0.410 4.980 4.570 0.000 0.000 0.276 91 c C -2.961 171.115 174.090 -0.024 0.000 1.102 91 c CA -1.652 54.658 56.329 -0.031 0.000 1.361 91 c CB 0.329 42.809 42.510 -0.049 0.000 1.822 91 c HN 0.234 nan 8.230 nan 0.000 0.538 92 P HA 0.092 nan 4.420 nan 0.000 0.262 92 P C 0.362 177.666 177.300 0.007 0.000 1.182 92 P CA 0.760 63.858 63.100 -0.004 0.000 0.761 92 P CB 0.249 31.949 31.700 -0.001 0.000 0.795 93 R N 0.508 121.014 120.500 0.010 0.000 3.516 93 R HA -0.182 4.158 4.340 0.000 0.000 0.271 93 R C 0.434 176.765 176.300 0.051 0.000 1.098 93 R CA 0.955 57.072 56.100 0.028 0.000 0.732 93 R CB -2.836 27.481 30.300 0.029 0.000 1.152 93 R HN 0.505 nan 8.270 nan 0.000 0.455 94 T N -1.320 113.259 114.554 0.041 0.000 3.085 94 T HA 0.139 4.489 4.350 0.000 0.000 0.241 94 T C 0.696 175.479 174.700 0.138 0.000 0.988 94 T CA 0.474 62.631 62.100 0.095 0.000 1.117 94 T CB 0.649 69.546 68.868 0.048 0.000 0.978 94 T HN 0.043 nan 8.240 nan 0.000 0.454 95 V N 4.138 124.010 119.914 -0.070 0.000 2.383 95 V HA 0.436 4.556 4.120 0.000 0.000 0.275 95 V C 0.404 176.493 176.094 -0.008 0.000 1.036 95 V CA -1.074 61.099 62.300 -0.211 0.000 0.889 95 V CB 1.053 32.582 31.823 -0.490 0.000 0.985 95 V HN 0.567 nan 8.190 nan 0.000 0.459 96 S N 3.318 119.090 115.700 0.120 0.000 2.579 96 S HA 0.050 4.521 4.470 0.000 0.000 0.275 96 S C 1.219 175.847 174.600 0.046 0.000 1.345 96 S CA -0.462 57.790 58.200 0.087 0.000 1.031 96 S CB 0.824 64.084 63.200 0.100 0.000 0.892 96 S HN 0.733 nan 8.310 nan 0.000 0.529 97 c N 1.554 120.180 118.600 0.043 0.000 2.422 97 c HA 0.033 4.603 4.570 0.000 0.000 0.279 97 c C 3.085 177.208 174.090 0.056 0.000 1.305 97 c CA 0.860 57.214 56.329 0.042 0.000 1.757 97 c CB -2.093 40.448 42.510 0.052 0.000 1.962 97 c HN 1.013 nan 8.230 nan 0.000 0.499 98 A N 0.751 123.609 122.820 0.064 0.000 1.902 98 A HA -0.198 4.122 4.320 0.000 0.000 0.217 98 A C 1.816 179.443 177.584 0.072 0.000 1.181 98 A CA 2.136 54.220 52.037 0.078 0.000 0.623 98 A CB -0.526 18.512 19.000 0.063 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 D N -0.668 119.770 120.400 0.063 0.000 2.149 99 D HA -0.077 4.564 4.640 0.000 0.000 0.201 99 D C 1.857 178.167 176.300 0.016 0.000 0.972 99 D CA 0.949 54.990 54.000 0.069 0.000 0.835 99 D CB -0.346 40.577 40.800 0.204 0.000 0.966 99 D HN 0.313 nan 8.370 nan 0.000 0.476 100 L N 0.541 121.762 121.223 -0.003 0.000 2.042 100 L HA -0.153 4.188 4.340 0.000 0.000 0.210 100 L C 2.055 178.894 176.870 -0.051 0.000 1.076 100 L CA 1.342 56.155 54.840 -0.045 0.000 0.749 100 L CB -0.501 41.536 42.059 -0.037 0.000 0.893 100 L HN 0.031 nan 8.230 nan 0.000 0.432 101 L N -1.275 119.939 121.223 -0.015 0.000 2.141 101 L HA -0.126 4.214 4.340 0.000 0.000 0.209 101 L C 2.281 179.055 176.870 -0.160 0.000 1.094 101 L CA 2.231 57.062 54.840 -0.015 0.000 0.763 101 L CB -0.978 41.137 42.059 0.093 0.000 0.908 101 L HN 0.324 nan 8.230 nan 0.000 0.437 102 T N -0.104 114.314 114.554 -0.227 0.000 2.708 102 T HA -0.133 4.217 4.350 0.000 0.000 0.266 102 T C 1.978 176.434 174.700 -0.406 0.000 1.037 102 T CA 2.011 63.775 62.100 -0.560 0.000 1.146 102 T CB -0.293 68.433 68.868 -0.236 0.000 0.865 102 T HN 0.317 nan 8.240 nan 0.000 0.435 103 I N 1.432 121.860 120.570 -0.238 0.000 2.226 103 I HA -0.162 4.008 4.170 0.000 0.000 0.245 103 I C 2.945 178.926 176.117 -0.227 0.000 1.100 103 I CA 1.034 62.195 61.300 -0.232 0.000 1.374 103 I CB -0.515 37.397 38.000 -0.147 0.000 1.057 103 I HN 0.190 nan 8.210 nan 0.000 0.413 104 A N 0.876 123.592 122.820 -0.173 0.000 1.902 104 A HA -0.178 4.142 4.320 0.000 0.000 0.217 104 A C 2.558 180.063 177.584 -0.131 0.000 1.181 104 A CA 1.931 53.891 52.037 -0.129 0.000 0.623 104 A CB -0.802 18.148 19.000 -0.082 0.000 0.818 104 A HN 0.435 nan 8.150 nan 0.000 0.443 105 A N -1.023 121.696 122.820 -0.169 0.000 1.902 105 A HA -0.206 4.114 4.320 0.000 0.000 0.217 105 A C 2.224 179.737 177.584 -0.117 0.000 1.181 105 A CA 1.805 53.788 52.037 -0.091 0.000 0.623 105 A CB -0.513 18.423 19.000 -0.107 0.000 0.818 105 A HN 0.569 nan 8.150 nan 0.000 0.443 106 Q N -0.666 118.954 119.800 -0.301 0.000 2.046 106 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 106 Q C 2.014 177.775 176.000 -0.398 0.000 0.975 106 Q CA 1.752 57.224 55.803 -0.553 0.000 0.836 106 Q CB -0.333 27.785 28.738 -1.033 0.000 0.896 106 Q HN 0.650 nan 8.270 nan 0.000 0.428 107 Q N 0.079 119.702 119.800 -0.293 0.000 2.124 107 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 107 Q C 2.241 178.172 176.000 -0.116 0.000 0.977 107 Q CA 1.372 57.058 55.803 -0.194 0.000 0.850 107 Q CB -0.250 28.397 28.738 -0.152 0.000 0.901 107 Q HN 0.301 nan 8.270 nan 0.000 0.429 108 S N 0.415 116.071 115.700 -0.074 0.000 2.356 108 S HA -0.106 4.365 4.470 0.000 0.000 0.223 108 S C 2.205 176.827 174.600 0.037 0.000 1.032 108 S CA 1.179 59.390 58.200 0.019 0.000 1.005 108 S CB -0.266 62.974 63.200 0.066 0.000 0.867 108 S HN 0.144 nan 8.310 nan 0.000 0.449 109 V N 1.757 121.633 119.914 -0.064 0.000 2.287 109 V HA -0.206 3.914 4.120 0.000 0.000 0.248 109 V C 2.527 178.419 176.094 -0.336 0.000 1.053 109 V CA 2.212 64.303 62.300 -0.348 0.000 1.027 109 V CB -1.323 30.235 31.823 -0.442 0.000 0.646 109 V HN 0.530 nan 8.190 nan 0.000 0.447 110 T N 0.242 114.671 114.554 -0.208 0.000 2.746 110 T HA -0.117 4.233 4.350 0.000 0.000 0.267 110 T C 1.888 176.543 174.700 -0.075 0.000 1.039 110 T CA 1.410 63.422 62.100 -0.147 0.000 1.142 110 T CB -0.313 68.482 68.868 -0.121 0.000 0.866 110 T HN 0.292 nan 8.240 nan 0.000 0.444 111 L N 0.737 121.934 121.223 -0.044 0.000 2.191 111 L HA -0.038 4.302 4.340 0.000 0.000 0.212 111 L C 2.630 179.530 176.870 0.051 0.000 1.103 111 L CA 0.907 55.750 54.840 0.006 0.000 0.769 111 L CB -0.463 41.605 42.059 0.014 0.000 0.908 111 L HN 0.238 nan 8.230 nan 0.000 0.438 112 A N -0.771 122.096 122.820 0.077 0.000 2.259 112 A HA 0.338 4.658 4.320 0.000 0.000 0.208 112 A C 1.630 179.282 177.584 0.114 0.000 1.201 112 A CA 0.716 52.846 52.037 0.154 0.000 0.824 112 A CB -0.351 18.842 19.000 0.321 0.000 0.838 112 A HN 0.519 nan 8.150 nan 0.000 0.485 113 G N -2.278 106.557 108.800 0.059 0.000 2.179 113 G HA2 -0.019 3.941 3.960 0.000 0.000 0.220 113 G HA3 -0.019 3.941 3.960 0.000 0.000 0.220 113 G C 0.723 175.673 174.900 0.083 0.000 0.990 113 G CA 0.160 45.316 45.100 0.094 0.000 0.646 113 G HN 1.266 nan 8.290 nan 0.000 0.517 114 G N 0.196 108.910 108.800 -0.143 0.000 2.525 114 G HA2 0.717 4.677 3.960 0.000 0.000 0.287 114 G HA3 0.717 4.677 3.960 0.000 0.000 0.287 114 G C -1.713 172.813 174.900 -0.623 0.000 1.350 114 G CA -0.483 44.261 45.100 -0.593 0.000 1.039 114 G HN 0.265 nan 8.290 nan 0.000 0.513 115 P HA 0.170 nan 4.420 nan 0.000 0.270 115 P C -0.532 176.786 177.300 0.031 0.000 1.223 115 P CA 0.015 62.893 63.100 -0.369 0.000 0.785 115 P CB 1.357 32.783 31.700 -0.457 0.000 0.923 116 S N 1.629 117.415 115.700 0.142 0.000 2.473 116 S HA 0.754 5.224 4.470 0.000 0.000 0.307 116 S C -1.415 173.382 174.600 0.328 0.000 1.094 116 S CA -0.590 57.710 58.200 0.167 0.000 1.070 116 S CB 0.042 63.273 63.200 0.051 0.000 1.019 116 S HN 0.623 nan 8.310 nan 0.000 0.480 117 W N 3.398 124.646 121.300 -0.087 0.000 3.059 117 W HA 0.607 5.267 4.660 0.001 0.000 0.329 117 W C -1.795 174.693 176.519 -0.053 0.000 1.246 117 W CA -1.105 56.202 57.345 -0.062 0.000 1.190 117 W CB 0.607 30.026 29.460 -0.068 0.000 1.423 117 W HN 0.479 nan 8.180 nan 0.000 0.571 118 R N 2.671 123.155 120.500 -0.027 0.000 2.207 118 R HA 0.459 4.799 4.340 0.000 0.000 0.334 118 R C 0.105 176.334 176.300 -0.117 0.000 1.013 118 R CA -0.807 55.206 56.100 -0.145 0.000 0.858 118 R CB 1.471 31.758 30.300 -0.022 0.000 1.094 118 R HN 0.529 nan 8.270 nan 0.000 0.457 119 V N 1.373 121.116 119.914 -0.285 0.000 2.881 119 V HA 0.364 4.484 4.120 0.000 0.000 0.303 119 V C -2.241 173.850 176.094 -0.005 0.000 1.070 119 V CA -2.240 59.999 62.300 -0.103 0.000 1.074 119 V CB 0.600 32.313 31.823 -0.184 0.000 1.012 119 V HN 0.534 nan 8.190 nan 0.000 0.482 120 P HA 0.462 nan 4.420 nan 0.000 0.271 120 P C -0.691 176.596 177.300 -0.022 0.000 1.218 120 P CA 0.039 63.151 63.100 0.019 0.000 0.780 120 P CB 0.565 32.282 31.700 0.028 0.000 0.901 121 L N 0.762 121.944 121.223 -0.068 0.000 2.277 121 L HA 0.750 5.090 4.340 0.000 0.000 0.254 121 L C 1.063 177.632 176.870 -0.501 0.000 1.044 121 L CA -0.553 54.185 54.840 -0.169 0.000 0.842 121 L CB 1.882 43.908 42.059 -0.054 0.000 1.422 121 L HN 0.626 nan 8.230 nan 0.000 0.422 122 G N 0.160 108.417 108.800 -0.905 0.000 2.183 122 G HA2 -0.145 3.815 3.960 0.000 0.000 0.168 122 G HA3 -0.145 3.815 3.960 0.000 0.000 0.168 122 G C 0.082 174.580 174.900 -0.671 0.000 1.008 122 G CA -0.622 43.547 45.100 -1.552 0.000 0.677 122 G HN 0.443 nan 8.290 nan 0.000 0.498 123 R N 0.207 120.500 120.500 -0.344 0.000 2.641 123 R HA 0.678 5.018 4.340 0.000 0.000 0.269 123 R C 0.711 176.952 176.300 -0.098 0.000 1.074 123 R CA 0.165 56.172 56.100 -0.156 0.000 1.133 123 R CB 0.530 30.796 30.300 -0.058 0.000 1.029 123 R HN 0.318 nan 8.270 nan 0.000 0.488 124 R N 0.150 120.624 120.500 -0.044 0.000 2.939 124 R HA 0.301 4.642 4.340 0.000 0.000 0.254 124 R C -1.036 175.277 176.300 0.021 0.000 1.123 124 R CA -0.998 55.103 56.100 0.002 0.000 1.020 124 R CB 1.172 31.477 30.300 0.007 0.000 1.206 124 R HN 0.491 nan 8.270 nan 0.000 0.491 125 D N 0.798 121.218 120.400 0.035 0.000 2.177 125 D HA 0.120 4.760 4.640 0.000 0.000 0.247 125 D C -0.055 176.265 176.300 0.035 0.000 1.063 125 D CA -0.123 53.900 54.000 0.039 0.000 0.867 125 D CB 1.670 42.495 40.800 0.042 0.000 1.168 125 D HN 0.491 nan 8.370 nan 0.000 0.445 126 S N 1.117 116.841 115.700 0.041 0.000 2.576 126 S HA 0.119 4.589 4.470 0.000 0.000 0.272 126 S C 0.973 175.562 174.600 -0.019 0.000 1.352 126 S CA -0.385 57.837 58.200 0.035 0.000 1.021 126 S CB 0.600 63.849 63.200 0.081 0.000 0.887 126 S HN 0.448 nan 8.310 nan 0.000 0.542 127 L N 0.955 122.148 121.223 -0.050 0.000 2.667 127 L HA 0.308 4.648 4.340 0.000 0.000 0.232 127 L C 0.728 177.472 176.870 -0.210 0.000 1.138 127 L CA -0.227 54.572 54.840 -0.067 0.000 0.921 127 L CB -0.778 41.267 42.059 -0.024 0.000 1.180 127 L HN 0.845 nan 8.230 nan 0.000 0.487 128 Q N -1.024 118.494 119.800 -0.470 0.000 2.756 128 Q HA 0.742 5.083 4.340 0.000 0.000 0.295 128 Q C -1.686 173.504 176.000 -1.349 0.000 0.903 128 Q CA -0.918 54.187 55.803 -1.163 0.000 0.768 128 Q CB 2.029 30.170 28.738 -0.996 0.000 1.472 128 Q HN -0.076 nan 8.270 nan 0.000 0.416 129 A N 0.654 122.408 122.820 -1.777 0.000 2.322 129 A HA 0.859 5.180 4.320 0.000 0.000 0.327 129 A C -1.386 175.580 177.584 -1.031 0.000 1.134 129 A CA -0.720 50.729 52.037 -0.980 0.000 0.831 129 A CB 0.786 19.540 19.000 -0.409 0.000 1.288 129 A HN 0.546 nan 8.150 nan 0.000 0.472 130 F N 1.796 121.654 119.950 -0.154 0.000 2.660 130 F HA 0.257 4.784 4.527 0.000 0.000 0.352 130 F C 0.808 176.581 175.800 -0.045 0.000 1.257 130 F CA -0.420 57.524 58.000 -0.092 0.000 1.200 130 F CB 1.172 40.119 39.000 -0.087 0.000 1.473 130 F HN 0.502 nan 8.300 nan 0.000 0.561 131 L N 0.974 122.248 121.223 0.085 0.000 1.994 131 L HA -0.118 4.222 4.340 0.000 0.000 0.208 131 L C 1.851 178.761 176.870 0.066 0.000 1.071 131 L CA 2.159 57.031 54.840 0.053 0.000 0.745 131 L CB -0.355 41.716 42.059 0.021 0.000 0.892 131 L HN 0.318 nan 8.230 nan 0.000 0.431 132 D N -0.552 119.900 120.400 0.087 0.000 2.149 132 D HA -0.194 4.446 4.640 0.000 0.000 0.198 132 D C 2.209 178.570 176.300 0.101 0.000 0.990 132 D CA 1.409 55.466 54.000 0.095 0.000 0.839 132 D CB -0.167 40.690 40.800 0.096 0.000 0.948 132 D HN 0.307 nan 8.370 nan 0.000 0.460 133 L N 0.791 122.080 121.223 0.110 0.000 2.093 133 L HA -0.038 4.302 4.340 0.000 0.000 0.208 133 L C 2.144 179.043 176.870 0.048 0.000 1.085 133 L CA 1.406 56.283 54.840 0.061 0.000 0.755 133 L CB -0.638 41.428 42.059 0.013 0.000 0.904 133 L HN -0.051 nan 8.230 nan 0.000 0.435 134 A N -0.614 122.241 122.820 0.058 0.000 1.902 134 A HA -0.200 4.120 4.320 0.000 0.000 0.217 134 A C 2.069 179.678 177.584 0.040 0.000 1.181 134 A CA 1.755 53.800 52.037 0.013 0.000 0.623 134 A CB -0.690 18.310 19.000 0.000 0.000 0.818 134 A HN 0.557 nan 8.150 nan 0.000 0.443 135 N N 0.386 119.143 118.700 0.095 0.000 2.223 135 N HA -0.075 4.665 4.740 0.000 0.000 0.185 135 N C 1.765 177.402 175.510 0.212 0.000 1.016 135 N CA 1.483 54.662 53.050 0.216 0.000 0.863 135 N CB -0.457 38.202 38.487 0.286 0.000 0.983 135 N HN 0.485 nan 8.380 nan 0.000 0.429 136 A N 0.531 123.442 122.820 0.151 0.000 1.970 136 A HA 0.022 4.342 4.320 0.000 0.000 0.216 136 A C 1.839 179.510 177.584 0.145 0.000 1.170 136 A CA 1.047 53.171 52.037 0.144 0.000 0.645 136 A CB -0.067 18.993 19.000 0.100 0.000 0.816 136 A HN 0.180 nan 8.150 nan 0.000 0.447 137 N N -0.609 118.153 118.700 0.103 0.000 2.415 137 N HA 0.188 4.928 4.740 0.000 0.000 0.174 137 N C 0.096 175.700 175.510 0.156 0.000 1.048 137 N CA 0.120 53.239 53.050 0.115 0.000 0.895 137 N CB -0.082 38.431 38.487 0.043 0.000 1.036 137 N HN 0.359 nan 8.380 nan 0.000 0.449 138 L N 3.434 124.670 121.223 0.022 0.000 2.360 138 L HA 0.246 4.586 4.340 0.000 0.000 0.276 138 L C -1.841 174.959 176.870 -0.116 0.000 1.121 138 L CA -1.411 53.343 54.840 -0.142 0.000 0.845 138 L CB 0.445 42.279 42.059 -0.375 0.000 1.143 138 L HN -0.032 nan 8.230 nan 0.000 0.452 139 P HA 0.164 nan 4.420 nan 0.000 0.274 139 P C -0.301 176.408 177.300 -0.985 0.000 1.246 139 P CA -0.295 62.441 63.100 -0.607 0.000 0.795 139 P CB 1.072 32.678 31.700 -0.157 0.000 1.006 140 G N 0.620 108.140 108.800 -2.133 0.000 2.417 140 G HA2 0.446 4.406 3.960 0.000 0.000 0.334 140 G HA3 0.446 4.406 3.960 0.000 0.000 0.334 140 G C -1.840 172.423 174.900 -1.063 0.000 1.150 140 G CA -1.515 42.684 45.100 -1.503 0.000 0.923 140 G HN 0.277 nan 8.290 nan 0.000 0.485 141 P HA -0.047 nan 4.420 nan 0.000 0.226 141 P C 1.016 178.337 177.300 0.034 0.000 1.153 141 P CA 0.716 63.724 63.100 -0.154 0.000 0.777 141 P CB 0.041 31.724 31.700 -0.028 0.000 0.794 142 F N -3.134 116.940 119.950 0.207 0.000 2.765 142 F HA 0.368 4.895 4.527 0.000 0.000 0.302 142 F C 0.777 176.815 175.800 0.396 0.000 1.111 142 F CA -1.518 56.657 58.000 0.290 0.000 1.359 142 F CB -1.452 37.693 39.000 0.242 0.000 1.097 142 F HN -0.327 nan 8.300 nan 0.000 0.577 143 F N 2.515 122.360 119.950 -0.174 0.000 2.518 143 F HA 0.182 4.709 4.527 0.000 0.000 0.359 143 F C 1.573 177.427 175.800 0.089 0.000 1.118 143 F CA -0.663 57.319 58.000 -0.029 0.000 1.287 143 F CB 0.834 39.784 39.000 -0.082 0.000 1.132 143 F HN 0.053 nan 8.300 nan 0.000 0.587 144 T N 1.039 115.718 114.554 0.208 0.000 2.788 144 T HA 0.105 4.455 4.350 0.000 0.000 0.287 144 T C 0.852 175.635 174.700 0.138 0.000 1.007 144 T CA -0.945 61.250 62.100 0.158 0.000 1.005 144 T CB 1.140 70.062 68.868 0.090 0.000 1.012 144 T HN 0.538 nan 8.240 nan 0.000 0.530 145 L N 1.387 122.675 121.223 0.108 0.000 2.046 145 L HA 0.160 4.500 4.340 0.000 0.000 0.208 145 L C -0.901 176.007 176.870 0.063 0.000 1.077 145 L CA 1.603 56.493 54.840 0.083 0.000 0.747 145 L CB -1.609 40.484 42.059 0.057 0.000 0.896 145 L HN 0.524 nan 8.230 nan 0.000 0.432 146 P HA -0.170 nan 4.420 nan 0.000 0.218 146 P C 1.435 178.749 177.300 0.025 0.000 1.149 146 P CA 1.424 64.541 63.100 0.027 0.000 0.817 146 P CB -0.015 31.691 31.700 0.011 0.000 0.785 147 Q N -0.981 118.817 119.800 -0.004 0.000 2.123 147 Q HA -0.065 4.276 4.340 0.000 0.000 0.199 147 Q C 2.114 178.209 176.000 0.158 0.000 0.966 147 Q CA 1.021 56.770 55.803 -0.091 0.000 0.845 147 Q CB -0.572 27.896 28.738 -0.451 0.000 0.907 147 Q HN 0.287 nan 8.270 nan 0.000 0.439 148 L N 0.536 121.917 121.223 0.263 0.000 2.056 148 L HA -0.204 4.136 4.340 0.000 0.000 0.207 148 L C 2.258 179.271 176.870 0.238 0.000 1.078 148 L CA 1.280 56.318 54.840 0.330 0.000 0.749 148 L CB -0.306 41.846 42.059 0.155 0.000 0.901 148 L HN 0.112 nan 8.230 nan 0.000 0.433 149 K N -0.131 120.341 120.400 0.121 0.000 2.063 149 K HA -0.186 4.134 4.320 0.000 0.000 0.208 149 K C 1.759 178.466 176.600 0.179 0.000 1.048 149 K CA 1.608 57.959 56.287 0.106 0.000 0.928 149 K CB -0.191 32.342 32.500 0.055 0.000 0.713 149 K HN 0.232 nan 8.250 nan 0.000 0.442 150 D N 0.109 120.600 120.400 0.151 0.000 2.117 150 D HA -0.142 4.498 4.640 0.000 0.000 0.197 150 D C 1.966 178.391 176.300 0.207 0.000 0.987 150 D CA 1.067 55.147 54.000 0.133 0.000 0.829 150 D CB -0.343 40.500 40.800 0.072 0.000 0.961 150 D HN 0.019 nan 8.370 nan 0.000 0.460 151 S N -0.770 115.131 115.700 0.335 0.000 2.368 151 S HA -0.155 4.315 4.470 0.000 0.000 0.225 151 S C 1.865 176.714 174.600 0.415 0.000 1.030 151 S CA 0.810 59.270 58.200 0.434 0.000 0.999 151 S CB -0.325 63.266 63.200 0.652 0.000 0.844 151 S HN 0.078 nan 8.310 nan 0.000 0.459 152 F N 1.698 121.789 119.950 0.235 0.000 2.146 152 F HA 0.162 4.689 4.527 0.000 0.000 0.298 152 F C 2.536 178.326 175.800 -0.017 0.000 1.096 152 F CA 1.019 59.109 58.000 0.151 0.000 1.275 152 F CB -0.524 38.607 39.000 0.218 0.000 1.008 152 F HN 0.136 nan 8.300 nan 0.000 0.480 153 R N -0.183 120.441 120.500 0.206 0.000 2.096 153 R HA -0.193 4.147 4.340 0.000 0.000 0.235 153 R C 1.915 178.214 176.300 -0.001 0.000 1.127 153 R CA 1.439 57.588 56.100 0.081 0.000 0.968 153 R CB -0.709 29.639 30.300 0.080 0.000 0.861 153 R HN 0.229 nan 8.270 nan 0.000 0.440 154 N N 0.679 119.381 118.700 0.004 0.000 2.205 154 N HA -0.141 4.600 4.740 0.000 0.000 0.186 154 N C 1.486 176.913 175.510 -0.139 0.000 1.015 154 N CA 1.510 54.534 53.050 -0.043 0.000 0.862 154 N CB 0.149 38.635 38.487 -0.002 0.000 0.986 154 N HN 0.180 nan 8.380 nan 0.000 0.429 155 V N -4.600 115.153 119.914 -0.267 0.000 3.647 155 V HA 0.532 4.652 4.120 0.000 0.000 0.279 155 V C 1.213 177.120 176.094 -0.312 0.000 1.314 155 V CA 0.551 62.609 62.300 -0.403 0.000 1.125 155 V CB -0.157 31.160 31.823 -0.843 0.000 0.907 155 V HN 0.309 nan 8.190 nan 0.000 0.434 156 G N 0.580 109.261 108.800 -0.199 0.000 2.175 156 G HA2 -0.148 3.813 3.960 0.000 0.000 0.182 156 G HA3 -0.148 3.813 3.960 0.000 0.000 0.182 156 G C -0.216 174.637 174.900 -0.078 0.000 1.003 156 G CA -0.034 44.991 45.100 -0.124 0.000 0.666 156 G HN 0.493 nan 8.290 nan 0.000 0.506 157 L N 1.410 122.599 121.223 -0.056 0.000 2.297 157 L HA 0.419 4.759 4.340 0.000 0.000 0.277 157 L C 0.899 177.845 176.870 0.127 0.000 1.040 157 L CA -0.930 53.946 54.840 0.059 0.000 0.867 157 L CB 0.996 43.136 42.059 0.136 0.000 1.244 157 L HN -0.040 nan 8.230 nan 0.000 0.433 158 N N 1.664 120.411 118.700 0.079 0.000 2.457 158 N HA 0.023 4.763 4.740 0.000 0.000 0.180 158 N C 0.365 175.925 175.510 0.084 0.000 1.050 158 N CA 0.524 53.620 53.050 0.076 0.000 0.906 158 N CB 0.248 38.761 38.487 0.042 0.000 0.968 158 N HN 0.475 nan 8.380 nan 0.000 0.445 159 R N 0.103 120.660 120.500 0.095 0.000 2.357 159 R HA 0.282 4.622 4.340 0.000 0.000 0.296 159 R C 1.051 177.398 176.300 0.079 0.000 1.052 159 R CA -0.213 55.934 56.100 0.078 0.000 0.988 159 R CB 0.935 31.280 30.300 0.074 0.000 1.025 159 R HN -0.063 nan 8.270 nan 0.000 0.469 160 S N 1.031 116.760 115.700 0.048 0.000 2.399 160 S HA -0.178 4.292 4.470 0.000 0.000 0.231 160 S C 1.905 176.539 174.600 0.058 0.000 1.022 160 S CA 1.800 60.016 58.200 0.027 0.000 0.983 160 S CB -0.080 63.124 63.200 0.005 0.000 0.803 160 S HN 0.804 nan 8.310 nan 0.000 0.480 161 S N 2.011 117.766 115.700 0.092 0.000 2.399 161 S HA -0.155 4.316 4.470 0.000 0.000 0.231 161 S C 1.321 176.046 174.600 0.209 0.000 1.022 161 S CA 1.121 59.427 58.200 0.178 0.000 0.983 161 S CB -0.458 62.851 63.200 0.181 0.000 0.803 161 S HN 0.389 nan 8.310 nan 0.000 0.480 162 D N 1.734 122.234 120.400 0.166 0.000 2.084 162 D HA -0.052 4.589 4.640 0.000 0.000 0.194 162 D C 1.956 178.394 176.300 0.230 0.000 0.990 162 D CA 1.150 55.280 54.000 0.217 0.000 0.826 162 D CB -0.561 40.413 40.800 0.290 0.000 0.971 162 D HN 0.387 nan 8.370 nan 0.000 0.453 163 L N 0.857 122.099 121.223 0.032 0.000 2.017 163 L HA -0.134 4.207 4.340 0.000 0.000 0.208 163 L C 2.238 179.063 176.870 -0.074 0.000 1.073 163 L CA 1.381 55.992 54.840 -0.381 0.000 0.745 163 L CB -0.451 41.274 42.059 -0.556 0.000 0.894 163 L HN -0.136 nan 8.230 nan 0.000 0.432 164 V N 0.002 119.982 119.914 0.110 0.000 2.379 164 V HA -0.197 3.923 4.120 0.000 0.000 0.245 164 V C 2.767 179.192 176.094 0.551 0.000 1.044 164 V CA 1.476 63.958 62.300 0.304 0.000 1.036 164 V CB -1.285 30.688 31.823 0.249 0.000 0.664 164 V HN 0.596 nan 8.190 nan 0.000 0.453 165 A N -0.149 123.006 122.820 0.558 0.000 1.873 165 A HA -0.093 4.227 4.320 0.000 0.000 0.215 165 A C 2.180 180.095 177.584 0.553 0.000 1.186 165 A CA 1.534 53.916 52.037 0.575 0.000 0.616 165 A CB -0.511 18.676 19.000 0.311 0.000 0.823 165 A HN 0.487 nan 8.150 nan 0.000 0.442 166 L N -0.287 121.120 121.223 0.306 0.000 2.201 166 L HA -0.114 4.227 4.340 0.000 0.000 0.212 166 L C 2.593 179.476 176.870 0.021 0.000 1.105 166 L CA 1.116 56.077 54.840 0.201 0.000 0.775 166 L CB -0.321 41.821 42.059 0.138 0.000 0.913 166 L HN 0.278 nan 8.230 nan 0.000 0.440 167 S N 0.186 115.848 115.700 -0.063 0.000 2.442 167 S HA -0.110 4.360 4.470 0.000 0.000 0.236 167 S C 1.983 176.101 174.600 -0.803 0.000 1.007 167 S CA 0.995 58.956 58.200 -0.398 0.000 0.965 167 S CB -0.405 62.724 63.200 -0.119 0.000 0.773 167 S HN 0.627 nan 8.310 nan 0.000 0.504 168 G N 1.106 109.663 108.800 -0.405 0.000 2.586 168 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 168 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 168 G C 1.279 175.823 174.900 -0.594 0.000 1.128 168 G CA 0.653 45.341 45.100 -0.688 0.000 0.774 168 G HN 0.555 nan 8.290 nan 0.000 0.543 169 G N -0.267 108.350 108.800 -0.305 0.000 2.470 169 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 169 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 169 G C 1.189 175.995 174.900 -0.158 0.000 1.121 169 G CA 0.486 45.543 45.100 -0.072 0.000 0.766 169 G HN 0.690 nan 8.290 nan 0.000 0.553 170 H N -0.611 118.068 119.070 -0.652 0.000 2.556 170 H HA 0.106 4.662 4.556 0.000 0.000 0.273 170 H C 2.145 177.294 175.328 -0.299 0.000 1.030 170 H CA 0.312 55.948 56.048 -0.687 0.000 1.156 170 H CB 0.399 29.667 29.762 -0.824 0.000 1.326 170 H HN 0.262 nan 8.280 nan 0.000 0.609 171 T N 0.432 114.800 114.554 -0.309 0.000 3.118 171 T HA 0.015 4.365 4.350 0.000 0.000 0.260 171 T C 0.244 174.981 174.700 0.061 0.000 1.139 171 T CA 0.245 62.215 62.100 -0.216 0.000 1.085 171 T CB -0.109 68.394 68.868 -0.608 0.000 0.934 171 T HN 0.447 nan 8.240 nan 0.000 0.518 172 F N -2.401 117.534 119.950 -0.024 0.000 2.869 172 F HA 0.636 5.163 4.527 -0.000 0.000 0.325 172 F C 0.224 176.119 175.800 0.157 0.000 1.184 172 F CA -0.869 57.181 58.000 0.082 0.000 0.951 172 F CB 0.792 39.848 39.000 0.094 0.000 1.421 172 F HN 0.144 nan 8.300 nan 0.000 0.501 173 G N 1.675 110.562 108.800 0.145 0.000 2.757 173 G HA2 0.079 4.039 3.960 0.000 0.000 0.638 173 G HA3 0.079 4.039 3.960 0.000 0.000 0.638 173 G C -1.970 173.092 174.900 0.271 0.000 1.344 173 G CA -0.935 44.212 45.100 0.079 0.000 0.855 173 G HN 0.739 nan 8.290 nan 0.000 0.537 174 K N 0.060 120.586 120.400 0.210 0.000 2.281 174 K HA 0.693 5.013 4.320 0.000 0.000 0.242 174 K C -0.207 176.403 176.600 0.017 0.000 0.971 174 K CA -0.999 55.339 56.287 0.084 0.000 0.834 174 K CB 2.134 34.657 32.500 0.037 0.000 1.181 174 K HN 0.824 nan 8.250 nan 0.000 0.435 175 N N 0.510 119.079 118.700 -0.219 0.000 2.287 175 N HA 0.115 4.855 4.740 0.000 0.000 0.289 175 N C -1.389 174.086 175.510 -0.059 0.000 1.066 175 N CA -0.391 52.523 53.050 -0.226 0.000 0.841 175 N CB 1.551 39.557 38.487 -0.801 0.000 1.599 175 N HN 0.302 nan 8.380 nan 0.000 0.476 176 Q N 1.652 121.516 119.800 0.105 0.000 2.340 176 Q HA 0.201 4.541 4.340 0.000 0.000 0.249 176 Q C 0.653 176.602 176.000 -0.086 0.000 0.957 176 Q CA -0.558 55.231 55.803 -0.023 0.000 0.882 176 Q CB 1.044 29.706 28.738 -0.127 0.000 1.235 176 Q HN 0.752 nan 8.270 nan 0.000 0.439 177 c N 1.313 119.853 118.600 -0.101 0.000 2.396 177 c HA -0.202 4.368 4.570 0.000 0.000 0.277 177 c C 2.544 176.568 174.090 -0.111 0.000 1.231 177 c CA 0.906 57.186 56.329 -0.082 0.000 1.775 177 c CB -0.914 41.563 42.510 -0.054 0.000 2.036 177 c HN 0.939 nan 8.230 nan 0.000 0.484 178 R N 0.106 120.452 120.500 -0.257 0.000 2.133 178 R HA -0.201 4.139 4.340 0.000 0.000 0.247 178 R C 1.654 177.806 176.300 -0.248 0.000 1.151 178 R CA 2.007 57.897 56.100 -0.351 0.000 0.971 178 R CB -0.490 29.412 30.300 -0.664 0.000 0.866 178 R HN 0.603 nan 8.270 nan 0.000 0.447 179 F N 0.154 120.141 119.950 0.062 0.000 2.811 179 F HA 0.076 4.603 4.527 0.000 0.000 0.301 179 F C 1.714 177.568 175.800 0.089 0.000 1.151 179 F CA 0.082 58.142 58.000 0.099 0.000 1.412 179 F CB 0.234 39.290 39.000 0.092 0.000 1.113 179 F HN 0.116 nan 8.300 nan 0.000 0.579 180 I N -4.590 116.077 120.570 0.161 0.000 4.240 180 I HA 0.106 4.277 4.170 0.000 0.000 0.331 180 I C 1.584 177.741 176.117 0.066 0.000 1.381 180 I CA -0.086 61.272 61.300 0.097 0.000 1.136 180 I CB -0.023 37.969 38.000 -0.013 0.000 1.137 180 I HN -0.122 nan 8.210 nan 0.000 0.411 181 M N 2.642 122.301 119.600 0.097 0.000 2.149 181 M HA -0.168 4.312 4.480 0.000 0.000 0.261 181 M C 1.962 178.369 176.300 0.178 0.000 1.064 181 M CA 2.020 57.413 55.300 0.156 0.000 1.102 181 M CB -1.159 31.536 32.600 0.159 0.000 1.369 181 M HN 0.565 nan 8.290 nan 0.000 0.408 182 D N -0.001 120.509 120.400 0.183 0.000 2.117 182 D HA -0.193 4.447 4.640 0.000 0.000 0.197 182 D C 1.934 178.407 176.300 0.288 0.000 0.987 182 D CA 1.263 55.400 54.000 0.228 0.000 0.829 182 D CB -0.734 40.200 40.800 0.224 0.000 0.961 182 D HN 0.372 nan 8.370 nan 0.000 0.460 183 R N 0.085 120.734 120.500 0.247 0.000 2.105 183 R HA 0.025 4.365 4.340 0.000 0.000 0.239 183 R C 2.632 178.861 176.300 -0.119 0.000 1.135 183 R CA 0.912 57.043 56.100 0.051 0.000 0.967 183 R CB -0.285 29.965 30.300 -0.083 0.000 0.861 183 R HN 0.305 nan 8.270 nan 0.000 0.442 184 L N -1.519 119.564 121.223 -0.234 0.000 2.209 184 L HA -0.053 4.287 4.340 0.000 0.000 0.207 184 L C 1.240 177.665 176.870 -0.742 0.000 1.094 184 L CA 1.191 55.672 54.840 -0.599 0.000 0.790 184 L CB -0.050 41.422 42.059 -0.977 0.000 0.932 184 L HN 0.211 nan 8.230 nan 0.000 0.447 185 Y N -2.453 117.874 120.300 0.044 0.000 2.494 185 Y HA 0.232 4.782 4.550 0.000 0.000 0.271 185 Y C 0.485 176.422 175.900 0.062 0.000 1.113 185 Y CA -0.618 57.506 58.100 0.040 0.000 1.240 185 Y CB 0.719 39.192 38.460 0.022 0.000 1.268 185 Y HN 0.050 nan 8.280 nan 0.000 0.510 186 N N 0.278 119.109 118.700 0.218 0.000 2.969 186 N HA 0.076 4.816 4.740 0.000 0.000 0.230 186 N C -2.077 173.541 175.510 0.180 0.000 1.397 186 N CA -0.312 52.839 53.050 0.168 0.000 0.762 186 N CB -0.042 38.522 38.487 0.127 0.000 1.495 186 N HN 0.029 nan 8.380 nan 0.000 0.583 187 F N 2.848 122.821 119.950 0.040 0.000 2.411 187 F HA 0.400 4.927 4.527 0.000 0.000 0.350 187 F C 0.882 176.707 175.800 0.041 0.000 1.114 187 F CA 0.008 58.032 58.000 0.041 0.000 1.135 187 F CB 0.792 39.811 39.000 0.032 0.000 1.120 187 F HN 0.500 nan 8.300 nan 0.000 0.495 188 S N 4.128 119.432 115.700 -0.660 0.000 3.549 188 S HA -0.336 4.134 4.470 0.000 0.000 0.366 188 S C 0.400 174.893 174.600 -0.177 0.000 1.012 188 S CA 1.123 59.049 58.200 -0.457 0.000 1.141 188 S CB -2.035 60.849 63.200 -0.528 0.000 0.910 188 S HN 0.984 nan 8.310 nan 0.000 0.471 189 N N -1.839 116.798 118.700 -0.105 0.000 2.708 189 N HA -0.247 4.493 4.740 0.000 0.000 0.251 189 N C 0.915 176.420 175.510 -0.010 0.000 1.123 189 N CA 1.409 54.434 53.050 -0.042 0.000 0.739 189 N CB -1.739 36.718 38.487 -0.049 0.000 1.113 189 N HN 0.899 nan 8.380 nan 0.000 0.561 190 T N -4.371 110.190 114.554 0.012 0.000 3.067 190 T HA 0.268 4.618 4.350 0.000 0.000 0.261 190 T C 1.706 176.439 174.700 0.055 0.000 1.110 190 T CA 0.775 62.901 62.100 0.044 0.000 1.113 190 T CB 0.166 69.087 68.868 0.087 0.000 0.917 190 T HN 0.821 nan 8.240 nan 0.000 0.499 191 G N 0.980 109.817 108.800 0.063 0.000 2.143 191 G HA2 -0.187 3.773 3.960 0.000 0.000 0.248 191 G HA3 -0.187 3.773 3.960 0.000 0.000 0.248 191 G C -0.167 174.784 174.900 0.085 0.000 0.991 191 G CA 0.465 45.605 45.100 0.067 0.000 0.689 191 G HN 0.655 nan 8.290 nan 0.000 0.522 192 L N 0.134 121.420 121.223 0.105 0.000 2.359 192 L HA 0.598 4.938 4.340 0.000 0.000 0.256 192 L C -2.061 174.878 176.870 0.114 0.000 1.026 192 L CA -2.682 52.215 54.840 0.096 0.000 0.828 192 L CB 2.649 44.754 42.059 0.078 0.000 1.406 192 L HN -0.130 nan 8.230 nan 0.000 0.413 193 P HA -0.015 nan 4.420 nan 0.000 0.272 193 P C -1.167 176.119 177.300 -0.024 0.000 1.240 193 P CA -0.207 62.887 63.100 -0.011 0.000 0.791 193 P CB 0.558 32.205 31.700 -0.090 0.000 0.978 194 D N 1.946 122.222 120.400 -0.206 0.000 2.401 194 D HA 0.009 4.649 4.640 0.000 0.000 0.254 194 D C -1.109 175.038 176.300 -0.256 0.000 1.192 194 D CA -1.934 51.748 54.000 -0.530 0.000 0.885 194 D CB 0.290 40.425 40.800 -1.109 0.000 1.147 194 D HN 0.191 nan 8.370 nan 0.000 0.478 195 P HA -0.112 nan 4.420 nan 0.000 0.228 195 P C 0.846 178.104 177.300 -0.070 0.000 1.151 195 P CA 0.890 63.952 63.100 -0.063 0.000 0.770 195 P CB -0.089 31.606 31.700 -0.008 0.000 0.786 196 T N -3.536 110.948 114.554 -0.117 0.000 3.129 196 T HA 0.149 4.499 4.350 0.000 0.000 0.251 196 T C 0.564 175.226 174.700 -0.063 0.000 1.117 196 T CA -0.357 61.703 62.100 -0.067 0.000 1.034 196 T CB -0.544 68.293 68.868 -0.050 0.000 0.968 196 T HN -0.093 nan 8.240 nan 0.000 0.526 197 L N 3.290 124.454 121.223 -0.100 0.000 2.264 197 L HA 0.416 4.756 4.340 0.000 0.000 0.289 197 L C 0.037 176.895 176.870 -0.021 0.000 1.044 197 L CA -0.973 53.828 54.840 -0.064 0.000 0.807 197 L CB 0.725 42.704 42.059 -0.134 0.000 1.192 197 L HN 0.196 nan 8.230 nan 0.000 0.425 198 N N 2.472 121.191 118.700 0.032 0.000 2.292 198 N HA -0.136 4.604 4.740 0.000 0.000 0.258 198 N C 0.889 176.420 175.510 0.036 0.000 1.261 198 N CA 0.924 53.995 53.050 0.035 0.000 0.845 198 N CB 1.052 39.568 38.487 0.047 0.000 1.064 198 N HN 0.883 nan 8.380 nan 0.000 0.471 199 T N 0.657 115.218 114.554 0.012 0.000 2.833 199 T HA -0.120 4.230 4.350 0.000 0.000 0.269 199 T C 1.689 176.399 174.700 0.017 0.000 1.054 199 T CA 1.660 63.761 62.100 0.002 0.000 1.135 199 T CB -0.345 68.521 68.868 -0.002 0.000 0.869 199 T HN 0.528 nan 8.240 nan 0.000 0.466 200 T N 0.663 115.239 114.554 0.037 0.000 2.812 200 T HA -0.005 4.345 4.350 0.000 0.000 0.264 200 T C 1.481 176.242 174.700 0.102 0.000 1.042 200 T CA 1.015 63.144 62.100 0.047 0.000 1.140 200 T CB -0.535 68.353 68.868 0.032 0.000 0.870 200 T HN 0.417 nan 8.240 nan 0.000 0.445 201 Y N 1.929 122.199 120.300 -0.049 0.000 2.242 201 Y HA -0.001 4.550 4.550 0.000 0.000 0.291 201 Y C 2.089 177.951 175.900 -0.065 0.000 1.137 201 Y CA 0.095 58.161 58.100 -0.055 0.000 1.181 201 Y CB -0.840 37.581 38.460 -0.064 0.000 0.989 201 Y HN 0.106 nan 8.280 nan 0.000 0.527 202 L N 0.464 121.663 121.223 -0.040 0.000 2.013 202 L HA -0.277 4.063 4.340 0.000 0.000 0.212 202 L C 2.117 178.906 176.870 -0.135 0.000 1.073 202 L CA 2.102 56.847 54.840 -0.157 0.000 0.753 202 L CB -0.981 41.010 42.059 -0.113 0.000 0.890 202 L HN 0.129 nan 8.230 nan 0.000 0.432 203 Q N -0.583 119.184 119.800 -0.054 0.000 2.050 203 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 203 Q C 2.253 178.236 176.000 -0.028 0.000 0.980 203 Q CA 2.417 58.203 55.803 -0.029 0.000 0.840 203 Q CB -1.011 27.728 28.738 0.002 0.000 0.898 203 Q HN 0.581 nan 8.270 nan 0.000 0.424 204 T N 0.910 115.460 114.554 -0.006 0.000 2.684 204 T HA -0.118 4.232 4.350 0.000 0.000 0.267 204 T C 1.803 176.463 174.700 -0.068 0.000 1.036 204 T CA 1.174 63.279 62.100 0.008 0.000 1.148 204 T CB -0.315 68.624 68.868 0.118 0.000 0.863 204 T HN 0.172 nan 8.240 nan 0.000 0.436 205 L N 0.212 121.315 121.223 -0.200 0.000 2.093 205 L HA -0.045 4.295 4.340 0.000 0.000 0.208 205 L C 2.860 179.642 176.870 -0.146 0.000 1.085 205 L CA 1.288 55.975 54.840 -0.254 0.000 0.755 205 L CB -0.472 41.315 42.059 -0.454 0.000 0.904 205 L HN 0.152 nan 8.230 nan 0.000 0.435 206 R N -0.129 120.294 120.500 -0.127 0.000 2.152 206 R HA -0.096 4.244 4.340 0.000 0.000 0.232 206 R C 2.314 178.647 176.300 0.055 0.000 1.117 206 R CA 1.093 57.183 56.100 -0.017 0.000 0.981 206 R CB -0.493 29.804 30.300 -0.004 0.000 0.870 206 R HN 0.423 nan 8.270 nan 0.000 0.451 207 G N 0.461 109.268 108.800 0.011 0.000 2.421 207 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 207 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 207 G C 1.344 176.251 174.900 0.013 0.000 1.143 207 G CA 0.174 45.286 45.100 0.020 0.000 0.784 207 G HN 0.136 nan 8.290 nan 0.000 0.541 208 L N -0.368 120.852 121.223 -0.006 0.000 2.270 208 L HA 0.165 4.505 4.340 0.000 0.000 0.210 208 L C 0.513 177.382 176.870 -0.003 0.000 1.104 208 L CA 0.158 54.992 54.840 -0.010 0.000 0.804 208 L CB 0.250 42.291 42.059 -0.031 0.000 0.937 208 L HN 0.123 nan 8.230 nan 0.000 0.450 209 c N 0.817 119.427 118.600 0.017 0.000 3.414 209 c HA 0.337 4.908 4.570 0.000 0.000 0.208 209 c C -2.166 172.014 174.090 0.150 0.000 1.422 209 c CA -1.549 54.811 56.329 0.050 0.000 1.437 209 c CB -0.169 42.358 42.510 0.029 0.000 1.850 209 c HN 0.086 nan 8.230 nan 0.000 0.481 210 P HA 0.092 nan 4.420 nan 0.000 0.269 210 P C -0.083 177.180 177.300 -0.062 0.000 1.215 210 P CA -0.121 63.023 63.100 0.073 0.000 0.780 210 P CB 0.891 32.595 31.700 0.007 0.000 0.898 211 L N 3.296 124.293 121.223 -0.376 0.000 2.514 211 L HA 0.015 4.355 4.340 0.000 0.000 0.280 211 L C 1.083 177.814 176.870 -0.232 0.000 1.223 211 L CA 0.960 55.480 54.840 -0.535 0.000 0.864 211 L CB -0.961 40.620 42.059 -0.797 0.000 1.118 211 L HN 0.458 nan 8.230 nan 0.000 0.494 212 N N 1.786 120.389 118.700 -0.163 0.000 2.753 212 N HA -0.170 4.570 4.740 0.000 0.000 0.251 212 N C 0.303 175.771 175.510 -0.069 0.000 1.097 212 N CA 1.018 54.009 53.050 -0.099 0.000 0.786 212 N CB -1.545 36.884 38.487 -0.096 0.000 1.137 212 N HN 0.855 nan 8.380 nan 0.000 0.566 213 G N 0.311 109.075 108.800 -0.060 0.000 2.531 213 G HA2 0.235 4.195 3.960 0.000 0.000 0.281 213 G HA3 0.235 4.195 3.960 0.000 0.000 0.281 213 G C 0.080 174.961 174.900 -0.032 0.000 1.382 213 G CA -0.421 44.657 45.100 -0.037 0.000 1.045 213 G HN 0.332 nan 8.290 nan 0.000 0.533 214 N N 0.197 118.881 118.700 -0.026 0.000 2.406 214 N HA 0.029 4.769 4.740 0.000 0.000 0.274 214 N C 1.460 176.946 175.510 -0.040 0.000 1.249 214 N CA -0.433 52.599 53.050 -0.029 0.000 0.951 214 N CB 0.184 38.657 38.487 -0.023 0.000 1.241 214 N HN 0.332 nan 8.380 nan 0.000 0.485 215 L N 2.282 123.473 121.223 -0.053 0.000 2.265 215 L HA -0.108 4.232 4.340 0.000 0.000 0.215 215 L C 1.739 178.543 176.870 -0.109 0.000 1.117 215 L CA 0.736 55.525 54.840 -0.084 0.000 0.782 215 L CB -0.141 41.859 42.059 -0.098 0.000 0.914 215 L HN 0.541 nan 8.230 nan 0.000 0.441 216 S N -0.272 115.383 115.700 -0.074 0.000 2.593 216 S HA 0.226 4.696 4.470 0.000 0.000 0.217 216 S C 1.028 175.603 174.600 -0.042 0.000 0.966 216 S CA -0.054 58.108 58.200 -0.063 0.000 0.914 216 S CB -0.044 63.136 63.200 -0.033 0.000 0.776 216 S HN 0.359 nan 8.310 nan 0.000 0.523 217 A N 1.647 124.443 122.820 -0.041 0.000 2.483 217 A HA 0.426 4.746 4.320 0.000 0.000 0.238 217 A C -0.008 177.556 177.584 -0.033 0.000 1.070 217 A CA 0.063 52.083 52.037 -0.029 0.000 0.770 217 A CB 0.002 18.987 19.000 -0.025 0.000 1.008 217 A HN 0.461 nan 8.150 nan 0.000 0.497 218 L N 2.344 123.553 121.223 -0.023 0.000 2.309 218 L HA 0.580 4.920 4.340 0.000 0.000 0.282 218 L C -0.404 176.443 176.870 -0.037 0.000 1.036 218 L CA -0.684 54.141 54.840 -0.026 0.000 0.806 218 L CB 1.523 43.578 42.059 -0.008 0.000 1.220 218 L HN 0.433 nan 8.230 nan 0.000 0.429 219 V N 0.873 120.745 119.914 -0.070 0.000 2.914 219 V HA 0.321 4.441 4.120 0.000 0.000 0.314 219 V C -0.657 175.382 176.094 -0.091 0.000 1.084 219 V CA -0.911 61.345 62.300 -0.074 0.000 0.963 219 V CB 2.466 34.225 31.823 -0.107 0.000 1.025 219 V HN 0.620 nan 8.190 nan 0.000 0.432 220 D N 1.805 122.192 120.400 -0.021 0.000 2.351 220 D HA 0.211 4.851 4.640 0.000 0.000 0.251 220 D C 0.683 177.006 176.300 0.038 0.000 1.137 220 D CA 0.133 54.154 54.000 0.036 0.000 0.879 220 D CB 1.280 42.133 40.800 0.087 0.000 1.181 220 D HN 0.429 nan 8.370 nan 0.000 0.448 221 F N 0.465 120.456 119.950 0.069 0.000 2.171 221 F HA -0.188 4.339 4.527 0.000 0.000 0.300 221 F C 1.389 177.264 175.800 0.126 0.000 1.090 221 F CA 0.943 58.990 58.000 0.079 0.000 1.293 221 F CB 0.341 39.378 39.000 0.062 0.000 1.013 221 F HN 0.200 nan 8.300 nan 0.000 0.486 222 D N 0.188 120.769 120.400 0.301 0.000 2.453 222 D HA 0.127 4.768 4.640 0.000 0.000 0.238 222 D C 0.858 177.214 176.300 0.093 0.000 1.088 222 D CA -0.286 53.820 54.000 0.177 0.000 0.854 222 D CB 0.946 41.838 40.800 0.153 0.000 1.076 222 D HN 0.235 nan 8.370 nan 0.000 0.533 223 L N 2.048 123.284 121.223 0.023 0.000 2.362 223 L HA 0.086 4.426 4.340 0.000 0.000 0.219 223 L C 1.624 178.469 176.870 -0.042 0.000 1.134 223 L CA 0.536 55.363 54.840 -0.021 0.000 0.807 223 L CB 0.114 42.071 42.059 -0.169 0.000 0.927 223 L HN 0.143 nan 8.230 nan 0.000 0.447 224 R N 0.802 121.274 120.500 -0.048 0.000 2.048 224 R HA 0.067 4.407 4.340 0.000 0.000 0.224 224 R C 0.457 176.755 176.300 -0.003 0.000 1.163 224 R CA 1.456 57.531 56.100 -0.042 0.000 0.956 224 R CB -0.134 30.128 30.300 -0.062 0.000 0.849 224 R HN 0.535 nan 8.270 nan 0.000 0.435 225 T N -1.557 113.007 114.554 0.018 0.000 3.141 225 T HA 0.312 4.662 4.350 0.000 0.000 0.377 225 T C -2.497 172.254 174.700 0.084 0.000 1.258 225 T CA -1.929 60.198 62.100 0.044 0.000 1.263 225 T CB 1.696 70.587 68.868 0.037 0.000 1.066 225 T HN -0.158 nan 8.240 nan 0.000 0.546 226 P HA -0.125 nan 4.420 nan 0.000 0.217 226 P C 1.444 178.863 177.300 0.198 0.000 1.148 226 P CA 1.424 64.608 63.100 0.139 0.000 0.834 226 P CB 0.078 31.841 31.700 0.105 0.000 0.783 227 T N -5.892 108.774 114.554 0.187 0.000 3.091 227 T HA 0.306 4.656 4.350 0.000 0.000 0.277 227 T C 0.369 175.247 174.700 0.295 0.000 0.996 227 T CA -0.229 62.026 62.100 0.258 0.000 0.897 227 T CB -0.464 68.506 68.868 0.170 0.000 1.109 227 T HN -0.103 nan 8.240 nan 0.000 0.534 228 I N 1.886 122.573 120.570 0.194 0.000 2.336 228 I HA 0.425 4.595 4.170 0.000 0.000 0.292 228 I C -0.695 175.440 176.117 0.030 0.000 0.991 228 I CA -1.319 60.063 61.300 0.136 0.000 1.227 228 I CB 1.519 39.579 38.000 0.100 0.000 1.366 228 I HN 0.137 nan 8.210 nan 0.000 0.466 229 F N 7.724 127.571 119.950 -0.171 0.000 2.434 229 F HA 0.203 4.731 4.527 0.000 0.000 0.358 229 F C -0.050 175.742 175.800 -0.014 0.000 1.136 229 F CA 0.113 57.895 58.000 -0.364 0.000 1.157 229 F CB -0.092 38.536 39.000 -0.619 0.000 1.167 229 F HN 0.578 nan 8.300 nan 0.000 0.539 230 D N 2.608 122.916 120.400 -0.153 0.000 2.768 230 D HA 0.110 4.750 4.640 0.000 0.000 0.327 230 D C -0.347 176.011 176.300 0.097 0.000 1.302 230 D CA -0.785 53.329 54.000 0.190 0.000 0.897 230 D CB 0.139 41.007 40.800 0.113 0.000 1.420 230 D HN 0.264 nan 8.370 nan 0.000 0.494 231 N N -0.369 118.414 118.700 0.138 0.000 2.370 231 N HA -0.035 4.705 4.740 0.000 0.000 0.198 231 N C 0.423 175.926 175.510 -0.012 0.000 1.156 231 N CA 0.033 53.099 53.050 0.025 0.000 0.839 231 N CB -0.081 38.467 38.487 0.102 0.000 0.989 231 N HN 0.393 nan 8.380 nan 0.000 0.468 232 K N -0.273 120.096 120.400 -0.052 0.000 2.283 232 K HA -0.165 4.155 4.320 0.000 0.000 0.202 232 K C 1.310 177.837 176.600 -0.122 0.000 1.048 232 K CA 0.798 57.043 56.287 -0.069 0.000 0.948 232 K CB -0.336 32.130 32.500 -0.056 0.000 0.742 232 K HN 0.276 nan 8.250 nan 0.000 0.458 233 Y N 0.599 120.693 120.300 -0.342 0.000 2.151 233 Y HA -0.348 4.202 4.550 0.000 0.000 0.284 233 Y C 1.598 177.185 175.900 -0.521 0.000 1.166 233 Y CA 1.674 59.493 58.100 -0.469 0.000 1.163 233 Y CB -0.233 37.788 38.460 -0.732 0.000 0.974 233 Y HN 0.032 nan 8.280 nan 0.000 0.511 234 Y N -1.477 118.677 120.300 -0.243 0.000 2.337 234 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 234 Y C 2.457 178.161 175.900 -0.326 0.000 1.123 234 Y CA 1.133 59.052 58.100 -0.301 0.000 1.201 234 Y CB -0.593 37.783 38.460 -0.141 0.000 1.011 234 Y HN -0.043 nan 8.280 nan 0.000 0.545 235 V N 0.627 120.465 119.914 -0.127 0.000 2.343 235 V HA -0.300 3.820 4.120 0.000 0.000 0.247 235 V C 1.810 177.746 176.094 -0.264 0.000 1.051 235 V CA 1.909 64.106 62.300 -0.170 0.000 1.036 235 V CB -0.562 31.190 31.823 -0.119 0.000 0.654 235 V HN 0.485 nan 8.190 nan 0.000 0.451 236 N N 0.571 119.090 118.700 -0.302 0.000 2.084 236 N HA -0.121 4.619 4.740 0.000 0.000 0.190 236 N C 1.820 177.100 175.510 -0.382 0.000 1.030 236 N CA 1.412 54.263 53.050 -0.332 0.000 0.849 236 N CB -0.528 37.762 38.487 -0.329 0.000 1.012 236 N HN 0.396 nan 8.380 nan 0.000 0.423 237 L N 1.285 122.214 121.223 -0.490 0.000 2.079 237 L HA -0.132 4.208 4.340 0.000 0.000 0.210 237 L C 2.002 178.424 176.870 -0.746 0.000 1.081 237 L CA 1.228 55.768 54.840 -0.499 0.000 0.752 237 L CB -0.527 41.249 42.059 -0.471 0.000 0.896 237 L HN 0.215 nan 8.230 nan 0.000 0.433 238 E N 0.230 119.910 120.200 -0.866 0.000 2.265 238 E HA -0.194 4.156 4.350 0.000 0.000 0.196 238 E C 1.288 177.549 176.600 -0.566 0.000 0.996 238 E CA 0.880 56.606 56.400 -1.124 0.000 0.832 238 E CB 0.027 29.364 29.700 -0.606 0.000 0.756 238 E HN 0.571 nan 8.360 nan 0.000 0.491 239 E N 0.255 120.234 120.200 -0.368 0.000 2.465 239 E HA 0.038 4.388 4.350 0.000 0.000 0.195 239 E C -0.404 176.109 176.600 -0.145 0.000 1.028 239 E CA -0.106 56.171 56.400 -0.205 0.000 0.899 239 E CB 0.418 30.002 29.700 -0.193 0.000 1.032 239 E HN 0.149 nan 8.360 nan 0.000 0.468 240 Q N -0.029 119.681 119.800 -0.150 0.000 2.487 240 Q HA -0.226 4.114 4.340 0.000 0.000 0.279 240 Q C -0.006 175.977 176.000 -0.028 0.000 1.228 240 Q CA 0.707 56.479 55.803 -0.051 0.000 0.873 240 Q CB -1.286 27.454 28.738 0.004 0.000 1.260 240 Q HN 0.194 nan 8.270 nan 0.000 0.471 241 K N -0.333 120.006 120.400 -0.103 0.000 2.478 241 K HA 0.222 4.542 4.320 0.000 0.000 0.205 241 K C 0.733 177.335 176.600 0.003 0.000 1.033 241 K CA 0.275 56.520 56.287 -0.070 0.000 1.091 241 K CB 1.006 33.265 32.500 -0.401 0.000 0.844 241 K HN 0.272 nan 8.250 nan 0.000 0.507 242 G N 1.003 109.780 108.800 -0.039 0.000 2.432 242 G HA2 0.033 3.993 3.960 0.000 0.000 0.239 242 G HA3 0.033 3.993 3.960 0.000 0.000 0.239 242 G C 0.665 175.649 174.900 0.139 0.000 1.291 242 G CA -0.388 44.701 45.100 -0.019 0.000 0.863 242 G HN 0.131 nan 8.290 nan 0.000 0.560 243 L N 3.178 124.520 121.223 0.198 0.000 2.007 243 L HA 0.239 4.579 4.340 0.000 0.000 0.205 243 L C 1.572 178.477 176.870 0.058 0.000 1.073 243 L CA 1.215 56.127 54.840 0.119 0.000 0.744 243 L CB -0.446 41.640 42.059 0.045 0.000 0.898 243 L HN 0.658 nan 8.230 nan 0.000 0.435 244 I N -3.117 117.541 120.570 0.147 0.000 2.783 244 I HA 0.208 4.378 4.170 0.000 0.000 0.312 244 I C 1.287 177.500 176.117 0.161 0.000 0.988 244 I CA -0.543 60.847 61.300 0.150 0.000 1.182 244 I CB 0.954 39.071 38.000 0.195 0.000 1.368 244 I HN 0.321 nan 8.210 nan 0.000 0.511 245 Q N 2.429 122.334 119.800 0.175 0.000 2.112 245 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 245 Q C 1.918 178.031 176.000 0.189 0.000 0.987 245 Q CA 3.070 58.984 55.803 0.184 0.000 0.858 245 Q CB -0.068 28.868 28.738 0.330 0.000 0.905 245 Q HN 0.956 nan 8.270 nan 0.000 0.420 246 S N 0.116 115.936 115.700 0.199 0.000 2.419 246 S HA -0.159 4.312 4.470 0.000 0.000 0.233 246 S C 1.274 175.992 174.600 0.196 0.000 1.016 246 S CA 1.200 59.511 58.200 0.185 0.000 0.974 246 S CB -0.212 63.079 63.200 0.151 0.000 0.786 246 S HN 0.407 nan 8.310 nan 0.000 0.492 247 D N 1.461 122.006 120.400 0.241 0.000 2.091 247 D HA -0.057 4.583 4.640 0.000 0.000 0.199 247 D C 2.149 178.522 176.300 0.121 0.000 0.980 247 D CA 1.304 55.456 54.000 0.254 0.000 0.831 247 D CB -0.533 40.445 40.800 0.296 0.000 0.987 247 D HN 0.383 nan 8.370 nan 0.000 0.460 248 Q N 1.045 120.903 119.800 0.097 0.000 2.224 248 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 248 Q C 1.641 177.708 176.000 0.112 0.000 0.970 248 Q CA 1.144 56.990 55.803 0.071 0.000 0.865 248 Q CB -0.097 28.666 28.738 0.040 0.000 0.922 248 Q HN 0.322 nan 8.270 nan 0.000 0.445 249 E N -0.419 119.851 120.200 0.117 0.000 2.204 249 E HA -0.161 4.190 4.350 0.000 0.000 0.195 249 E C 1.712 178.374 176.600 0.102 0.000 0.990 249 E CA 0.897 57.364 56.400 0.111 0.000 0.821 249 E CB -0.137 29.639 29.700 0.126 0.000 0.750 249 E HN 0.395 nan 8.360 nan 0.000 0.477 250 L N -0.434 120.862 121.223 0.121 0.000 2.187 250 L HA -0.167 4.173 4.340 0.000 0.000 0.213 250 L C 2.127 179.088 176.870 0.152 0.000 1.100 250 L CA 0.931 55.844 54.840 0.122 0.000 0.765 250 L CB -0.205 41.950 42.059 0.159 0.000 0.904 250 L HN 0.162 nan 8.230 nan 0.000 0.437 251 F N -1.247 118.700 119.950 -0.005 0.000 2.653 251 F HA 0.089 4.616 4.527 0.000 0.000 0.288 251 F C 2.127 177.916 175.800 -0.018 0.000 1.121 251 F CA 0.408 58.395 58.000 -0.022 0.000 1.384 251 F CB 0.402 39.378 39.000 -0.041 0.000 1.115 251 F HN -0.178 nan 8.300 nan 0.000 0.599 252 S N -1.063 114.671 115.700 0.056 0.000 2.512 252 S HA 0.114 4.584 4.470 0.000 0.000 0.216 252 S C 0.683 175.269 174.600 -0.024 0.000 1.006 252 S CA 0.050 58.241 58.200 -0.015 0.000 0.915 252 S CB -0.041 63.205 63.200 0.077 0.000 0.824 252 S HN 0.216 nan 8.310 nan 0.000 0.497 253 S N 2.434 118.135 115.700 0.001 0.000 2.572 253 S HA 0.166 4.636 4.470 0.000 0.000 0.279 253 S C -1.890 172.700 174.600 -0.017 0.000 1.341 253 S CA -1.155 57.053 58.200 0.014 0.000 1.043 253 S CB 0.728 63.949 63.200 0.034 0.000 0.887 253 S HN -0.022 nan 8.310 nan 0.000 0.516 254 P HA -0.028 nan 4.420 nan 0.000 0.222 254 P C 0.751 178.040 177.300 -0.019 0.000 1.147 254 P CA 0.789 63.880 63.100 -0.015 0.000 0.790 254 P CB -0.020 31.681 31.700 0.002 0.000 0.780 255 N N -0.472 118.223 118.700 -0.008 0.000 2.314 255 N HA 0.065 4.805 4.740 0.000 0.000 0.200 255 N C 0.703 176.201 175.510 -0.020 0.000 1.135 255 N CA -0.055 52.989 53.050 -0.009 0.000 0.835 255 N CB 0.098 38.588 38.487 0.006 0.000 0.989 255 N HN -0.057 nan 8.380 nan 0.000 0.478 256 A N -0.175 122.622 122.820 -0.038 0.000 2.327 256 A HA 0.109 4.429 4.320 0.000 0.000 0.228 256 A C 1.659 179.197 177.584 -0.075 0.000 1.275 256 A CA 0.038 52.042 52.037 -0.053 0.000 0.875 256 A CB -0.363 18.593 19.000 -0.073 0.000 0.925 256 A HN 0.194 nan 8.150 nan 0.000 0.493 257 T N 1.335 115.851 114.554 -0.064 0.000 2.759 257 T HA -0.166 4.184 4.350 0.000 0.000 0.269 257 T C 1.658 176.321 174.700 -0.062 0.000 1.042 257 T CA 1.857 63.916 62.100 -0.068 0.000 1.140 257 T CB -0.266 68.572 68.868 -0.051 0.000 0.864 257 T HN 0.876 nan 8.240 nan 0.000 0.455 258 D N 0.927 121.299 120.400 -0.047 0.000 2.305 258 D HA -0.051 4.589 4.640 0.000 0.000 0.206 258 D C 2.064 178.332 176.300 -0.053 0.000 0.974 258 D CA 1.313 55.286 54.000 -0.044 0.000 0.871 258 D CB -0.792 39.992 40.800 -0.027 0.000 0.947 258 D HN 0.534 nan 8.370 nan 0.000 0.516 259 T N -1.284 113.241 114.554 -0.048 0.000 3.031 259 T HA 0.145 4.496 4.350 0.000 0.000 0.254 259 T C 2.350 177.023 174.700 -0.046 0.000 1.060 259 T CA -0.020 62.056 62.100 -0.041 0.000 1.135 259 T CB -0.514 68.351 68.868 -0.004 0.000 0.896 259 T HN 0.072 nan 8.240 nan 0.000 0.472 260 I N 2.734 123.269 120.570 -0.060 0.000 2.151 260 I HA -0.116 4.054 4.170 0.000 0.000 0.243 260 I C -0.285 175.808 176.117 -0.041 0.000 1.080 260 I CA 1.538 62.805 61.300 -0.055 0.000 1.339 260 I CB -0.980 36.897 38.000 -0.204 0.000 1.039 260 I HN 0.247 nan 8.210 nan 0.000 0.409 261 P HA -0.149 nan 4.420 nan 0.000 0.218 261 P C 1.915 179.090 177.300 -0.208 0.000 1.149 261 P CA 1.554 64.590 63.100 -0.107 0.000 0.817 261 P CB -0.012 31.632 31.700 -0.093 0.000 0.785 262 L N -0.855 120.196 121.223 -0.286 0.000 2.027 262 L HA -0.108 4.232 4.340 0.000 0.000 0.206 262 L C 2.775 179.146 176.870 -0.832 0.000 1.074 262 L CA 1.108 55.563 54.840 -0.642 0.000 0.745 262 L CB -1.202 40.539 42.059 -0.530 0.000 0.898 262 L HN -0.195 nan 8.230 nan 0.000 0.433 263 V N 0.011 119.720 119.914 -0.342 0.000 2.287 263 V HA -0.322 3.799 4.120 0.000 0.000 0.248 263 V C 2.663 178.670 176.094 -0.145 0.000 1.053 263 V CA 1.880 64.107 62.300 -0.121 0.000 1.027 263 V CB -0.646 31.294 31.823 0.195 0.000 0.646 263 V HN 0.412 nan 8.190 nan 0.000 0.447 264 R N 0.627 121.082 120.500 -0.075 0.000 2.081 264 R HA -0.152 4.188 4.340 0.000 0.000 0.235 264 R C 2.626 178.864 176.300 -0.102 0.000 1.131 264 R CA 1.757 57.830 56.100 -0.045 0.000 0.960 264 R CB -0.617 29.689 30.300 0.010 0.000 0.856 264 R HN 0.712 nan 8.270 nan 0.000 0.436 265 S N 0.353 115.934 115.700 -0.198 0.000 2.382 265 S HA -0.106 4.364 4.470 0.000 0.000 0.228 265 S C 1.901 176.514 174.600 0.022 0.000 1.027 265 S CA 0.953 59.079 58.200 -0.123 0.000 0.991 265 S CB -0.538 62.559 63.200 -0.171 0.000 0.823 265 S HN 0.338 nan 8.310 nan 0.000 0.469 266 F N 1.646 121.445 119.950 -0.252 0.000 2.367 266 F HA 0.213 4.740 4.527 0.001 0.000 0.298 266 F C 2.940 178.570 175.800 -0.282 0.000 1.094 266 F CA 0.147 57.912 58.000 -0.393 0.000 1.409 266 F CB -0.264 38.070 39.000 -1.111 0.000 1.064 266 F HN 0.354 nan 8.300 nan 0.000 0.528 267 A N 0.528 123.338 122.820 -0.016 0.000 1.968 267 A HA -0.150 4.170 4.320 0.000 0.000 0.217 267 A C 1.783 179.370 177.584 0.004 0.000 1.169 267 A CA 1.454 53.509 52.037 0.030 0.000 0.638 267 A CB -0.533 18.467 19.000 0.001 0.000 0.812 267 A HN 0.255 nan 8.150 nan 0.000 0.446 268 N N -0.460 118.240 118.700 0.001 0.000 2.354 268 N HA 0.009 4.749 4.740 0.000 0.000 0.179 268 N C 0.209 175.719 175.510 -0.000 0.000 1.021 268 N CA 1.062 54.109 53.050 -0.004 0.000 0.887 268 N CB 0.062 38.546 38.487 -0.006 0.000 0.974 268 N HN 0.321 nan 8.380 nan 0.000 0.437 269 S N -1.180 114.531 115.700 0.019 0.000 2.677 269 S HA 0.298 4.768 4.470 0.000 0.000 0.283 269 S C 0.677 175.262 174.600 -0.024 0.000 1.159 269 S CA -0.592 57.606 58.200 -0.002 0.000 1.001 269 S CB 0.978 64.187 63.200 0.016 0.000 1.032 269 S HN 0.024 nan 8.310 nan 0.000 0.487 270 T N 3.737 118.218 114.554 -0.123 0.000 2.746 270 T HA -0.141 4.209 4.350 0.000 0.000 0.267 270 T C 1.793 176.256 174.700 -0.396 0.000 1.039 270 T CA 1.717 63.627 62.100 -0.317 0.000 1.142 270 T CB -0.255 68.330 68.868 -0.471 0.000 0.866 270 T HN 0.759 nan 8.240 nan 0.000 0.444 271 Q N 0.250 119.914 119.800 -0.227 0.000 2.084 271 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 271 Q C 2.216 178.184 176.000 -0.054 0.000 0.978 271 Q CA 1.608 57.334 55.803 -0.129 0.000 0.844 271 Q CB -0.214 28.487 28.738 -0.062 0.000 0.898 271 Q HN 0.442 nan 8.270 nan 0.000 0.426 272 T N 0.876 115.427 114.554 -0.005 0.000 2.708 272 T HA -0.157 4.193 4.350 0.000 0.000 0.266 272 T C 1.286 175.984 174.700 -0.003 0.000 1.037 272 T CA 1.333 63.475 62.100 0.070 0.000 1.146 272 T CB -0.447 68.527 68.868 0.177 0.000 0.865 272 T HN 0.363 nan 8.240 nan 0.000 0.435 273 F N 1.689 121.502 119.950 -0.228 0.000 2.075 273 F HA -0.004 4.523 4.527 0.000 0.000 0.297 273 F C 1.760 177.478 175.800 -0.137 0.000 1.113 273 F CA 0.662 58.341 58.000 -0.534 0.000 1.218 273 F CB -0.824 37.995 39.000 -0.302 0.000 0.984 273 F HN 0.054 nan 8.300 nan 0.000 0.472 274 F N 1.316 120.937 119.950 -0.548 0.000 2.126 274 F HA -0.206 4.321 4.527 0.000 0.000 0.299 274 F C 2.359 177.917 175.800 -0.404 0.000 1.096 274 F CA 1.304 58.974 58.000 -0.550 0.000 1.255 274 F CB -1.673 37.154 39.000 -0.288 0.000 0.997 274 F HN 0.078 nan 8.300 nan 0.000 0.479 275 N N 0.247 118.897 118.700 -0.084 0.000 2.120 275 N HA -0.119 4.621 4.740 0.000 0.000 0.188 275 N C 2.054 177.457 175.510 -0.179 0.000 1.024 275 N CA 1.486 54.462 53.050 -0.122 0.000 0.852 275 N CB -0.715 37.739 38.487 -0.056 0.000 1.003 275 N HN 0.227 nan 8.380 nan 0.000 0.424 276 A N 0.018 122.721 122.820 -0.196 0.000 1.969 276 A HA -0.066 4.254 4.320 0.000 0.000 0.218 276 A C 2.081 179.549 177.584 -0.193 0.000 1.169 276 A CA 0.678 52.616 52.037 -0.166 0.000 0.635 276 A CB -0.781 18.085 19.000 -0.224 0.000 0.810 276 A HN 0.268 nan 8.150 nan 0.000 0.445 277 F N 0.535 120.215 119.950 -0.452 0.000 2.113 277 F HA -0.126 4.401 4.527 0.000 0.000 0.297 277 F C 2.261 177.765 175.800 -0.492 0.000 1.103 277 F CA 1.839 59.589 58.000 -0.416 0.000 1.248 277 F CB -0.229 38.396 39.000 -0.625 0.000 0.999 277 F HN 0.029 nan 8.300 nan 0.000 0.475 278 V N 0.391 119.917 119.914 -0.647 0.000 2.295 278 V HA -0.320 3.800 4.120 0.000 0.000 0.246 278 V C 2.371 178.078 176.094 -0.645 0.000 1.049 278 V CA 2.295 63.957 62.300 -1.064 0.000 1.024 278 V CB -0.764 30.407 31.823 -1.087 0.000 0.648 278 V HN 0.425 nan 8.190 nan 0.000 0.447 279 E N 0.208 120.174 120.200 -0.390 0.000 2.077 279 E HA -0.232 4.119 4.350 0.000 0.000 0.193 279 E C 2.185 178.676 176.600 -0.181 0.000 0.989 279 E CA 1.483 57.751 56.400 -0.221 0.000 0.800 279 E CB -0.248 29.375 29.700 -0.128 0.000 0.746 279 E HN 0.569 nan 8.360 nan 0.000 0.452 280 A N 0.650 123.345 122.820 -0.210 0.000 1.929 280 A HA -0.120 4.200 4.320 0.000 0.000 0.216 280 A C 2.163 179.635 177.584 -0.186 0.000 1.176 280 A CA 1.158 53.112 52.037 -0.139 0.000 0.628 280 A CB -0.315 18.636 19.000 -0.081 0.000 0.816 280 A HN 0.273 nan 8.150 nan 0.000 0.444 281 M N 0.069 119.443 119.600 -0.376 0.000 2.117 281 M HA -0.136 4.345 4.480 0.000 0.000 0.262 281 M C 1.240 177.539 176.300 -0.002 0.000 1.065 281 M CA 1.496 56.654 55.300 -0.238 0.000 1.114 281 M CB -1.274 31.134 32.600 -0.321 0.000 1.361 281 M HN 0.331 nan 8.290 nan 0.000 0.408 282 D N -0.521 119.864 120.400 -0.025 0.000 2.183 282 D HA -0.064 4.577 4.640 0.000 0.000 0.203 282 D C 2.169 178.489 176.300 0.032 0.000 0.969 282 D CA 0.837 54.878 54.000 0.068 0.000 0.842 282 D CB -0.140 40.697 40.800 0.062 0.000 0.957 282 D HN 0.325 nan 8.370 nan 0.000 0.484 283 R N -0.027 120.469 120.500 -0.006 0.000 2.075 283 R HA 0.011 4.352 4.340 0.000 0.000 0.232 283 R C 2.331 178.634 176.300 0.004 0.000 1.126 283 R CA 0.808 56.907 56.100 -0.001 0.000 0.963 283 R CB -0.239 30.060 30.300 -0.001 0.000 0.858 283 R HN 0.176 nan 8.270 nan 0.000 0.435 284 M N 0.024 119.633 119.600 0.015 0.000 2.117 284 M HA -0.083 4.397 4.480 0.000 0.000 0.262 284 M C 1.854 178.166 176.300 0.020 0.000 1.065 284 M CA 2.075 57.388 55.300 0.021 0.000 1.114 284 M CB -0.188 32.447 32.600 0.058 0.000 1.361 284 M HN 0.263 nan 8.290 nan 0.000 0.408 285 G N -0.220 108.631 108.800 0.084 0.000 2.625 285 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 285 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 285 G C 1.081 176.019 174.900 0.064 0.000 1.132 285 G CA 0.536 45.718 45.100 0.136 0.000 0.782 285 G HN 0.640 nan 8.290 nan 0.000 0.538 286 N N -0.049 118.664 118.700 0.023 0.000 2.235 286 N HA 0.160 4.900 4.740 0.000 0.000 0.209 286 N C -0.061 175.430 175.510 -0.031 0.000 1.122 286 N CA -0.314 52.734 53.050 -0.003 0.000 0.845 286 N CB 0.172 38.657 38.487 -0.003 0.000 1.004 286 N HN 0.163 nan 8.380 nan 0.000 0.499 287 I N 2.097 122.639 120.570 -0.047 0.000 2.436 287 I HA -0.048 4.123 4.170 0.000 0.000 0.289 287 I C 0.620 176.687 176.117 -0.082 0.000 1.083 287 I CA -0.061 61.188 61.300 -0.086 0.000 1.372 287 I CB 0.746 38.664 38.000 -0.136 0.000 1.408 287 I HN 0.188 nan 8.210 nan 0.000 0.516 288 T N 4.383 118.887 114.554 -0.083 0.000 3.290 288 T HA -0.121 4.230 4.350 0.000 0.000 0.422 288 T C -2.032 172.629 174.700 -0.065 0.000 0.771 288 T CA -0.728 61.324 62.100 -0.080 0.000 2.100 288 T CB -1.880 66.923 68.868 -0.108 0.000 1.676 288 T HN 0.447 nan 8.240 nan 0.000 0.613 289 P HA 0.475 nan 4.420 nan 0.000 0.277 289 P C 0.383 177.658 177.300 -0.042 0.000 1.240 289 P CA -0.853 62.221 63.100 -0.043 0.000 0.798 289 P CB 0.922 32.592 31.700 -0.050 0.000 0.979 290 L N 2.236 123.440 121.223 -0.032 0.000 2.305 290 L HA 0.418 4.759 4.340 0.000 0.000 0.281 290 L C 1.201 178.046 176.870 -0.042 0.000 1.085 290 L CA 0.071 54.897 54.840 -0.024 0.000 0.813 290 L CB 1.050 43.107 42.059 -0.005 0.000 1.157 290 L HN 0.570 nan 8.230 nan 0.000 0.436 291 T N -1.011 113.520 114.554 -0.038 0.000 2.804 291 T HA 0.774 5.125 4.350 0.000 0.000 0.290 291 T C 0.434 175.124 174.700 -0.017 0.000 1.099 291 T CA -0.050 62.016 62.100 -0.056 0.000 1.011 291 T CB 1.816 70.643 68.868 -0.068 0.000 1.291 291 T HN 0.871 nan 8.240 nan 0.000 0.523 292 G N 1.231 110.032 108.800 0.002 0.000 2.601 292 G HA2 -0.333 3.627 3.960 0.000 0.000 0.306 292 G HA3 -0.333 3.627 3.960 0.000 0.000 0.306 292 G C 0.938 175.866 174.900 0.046 0.000 1.172 292 G CA 1.719 46.842 45.100 0.038 0.000 0.966 292 G HN 2.111 nan 8.290 nan 0.000 0.542 293 T N -0.930 113.644 114.554 0.033 0.000 3.085 293 T HA 0.496 4.846 4.350 0.000 0.000 0.264 293 T C 0.760 175.476 174.700 0.027 0.000 1.019 293 T CA 0.954 63.075 62.100 0.035 0.000 0.910 293 T CB 0.314 69.200 68.868 0.030 0.000 1.059 293 T HN 0.734 nan 8.240 nan 0.000 0.542 294 Q N 1.447 121.258 119.800 0.019 0.000 2.327 294 Q HA 0.514 4.854 4.340 0.000 0.000 0.254 294 Q C 1.052 177.064 176.000 0.019 0.000 0.952 294 Q CA 0.363 56.175 55.803 0.015 0.000 0.884 294 Q CB 0.791 29.533 28.738 0.006 0.000 1.224 294 Q HN 0.597 nan 8.270 nan 0.000 0.422 295 G N 1.584 110.397 108.800 0.022 0.000 2.697 295 G HA2 -0.279 3.682 3.960 0.000 0.000 0.240 295 G HA3 -0.279 3.682 3.960 0.000 0.000 0.240 295 G C -0.722 174.197 174.900 0.031 0.000 1.346 295 G CA -0.384 44.731 45.100 0.025 0.000 0.887 295 G HN 0.614 nan 8.290 nan 0.000 0.569 296 Q N -1.460 118.360 119.800 0.034 0.000 2.873 296 Q HA 0.722 5.062 4.340 0.000 0.000 0.297 296 Q C -0.474 175.557 176.000 0.052 0.000 1.064 296 Q CA -1.141 54.687 55.803 0.042 0.000 0.816 296 Q CB 1.777 30.537 28.738 0.037 0.000 1.481 296 Q HN 0.434 nan 8.270 nan 0.000 0.488 297 I N 1.903 122.509 120.570 0.059 0.000 2.412 297 I HA 0.288 4.458 4.170 0.000 0.000 0.279 297 I C -0.135 176.012 176.117 0.049 0.000 1.063 297 I CA -0.265 61.076 61.300 0.069 0.000 1.193 297 I CB 0.528 38.581 38.000 0.088 0.000 1.370 297 I HN 0.508 nan 8.210 nan 0.000 0.479 298 R N 4.497 125.024 120.500 0.044 0.000 2.570 298 R HA 0.161 4.501 4.340 0.000 0.000 0.277 298 R C 0.872 177.189 176.300 0.029 0.000 1.039 298 R CA -0.035 56.087 56.100 0.036 0.000 1.065 298 R CB 0.899 31.221 30.300 0.037 0.000 0.964 298 R HN 0.574 nan 8.270 nan 0.000 0.428 299 L N 2.098 123.335 121.223 0.024 0.000 2.127 299 L HA 0.006 4.346 4.340 0.000 0.000 0.203 299 L C 0.852 177.731 176.870 0.015 0.000 1.080 299 L CA 0.581 55.431 54.840 0.017 0.000 0.768 299 L CB -0.229 41.839 42.059 0.015 0.000 0.924 299 L HN 0.577 nan 8.230 nan 0.000 0.444 300 N N -0.892 117.818 118.700 0.018 0.000 2.407 300 N HA 0.111 4.851 4.740 0.000 0.000 0.277 300 N C 0.391 175.916 175.510 0.024 0.000 0.995 300 N CA -0.465 52.595 53.050 0.017 0.000 0.903 300 N CB 1.618 40.113 38.487 0.012 0.000 1.218 300 N HN -0.024 nan 8.380 nan 0.000 0.487 301 c N 2.579 121.198 118.600 0.031 0.000 2.422 301 c HA 0.031 4.602 4.570 0.000 0.000 0.286 301 c C 2.072 176.184 174.090 0.035 0.000 1.412 301 c CA 0.382 56.736 56.329 0.041 0.000 1.786 301 c CB -0.950 41.595 42.510 0.058 0.000 1.835 301 c HN 0.693 nan 8.230 nan 0.000 0.533 302 R N 0.412 120.925 120.500 0.021 0.000 2.275 302 R HA 0.111 4.451 4.340 0.000 0.000 0.199 302 R C 0.425 176.736 176.300 0.017 0.000 0.989 302 R CA 0.595 56.696 56.100 0.003 0.000 1.016 302 R CB 0.082 30.372 30.300 -0.017 0.000 0.918 302 R HN 0.557 nan 8.270 nan 0.000 0.473 303 V N -3.472 116.459 119.914 0.027 0.000 2.971 303 V HA 0.441 4.561 4.120 0.000 0.000 0.309 303 V C 0.055 176.178 176.094 0.049 0.000 1.130 303 V CA -1.305 61.017 62.300 0.037 0.000 0.964 303 V CB 2.079 33.908 31.823 0.010 0.000 1.029 303 V HN -0.304 nan 8.190 nan 0.000 0.427 304 V N 2.910 122.866 119.914 0.071 0.000 2.811 304 V HA 0.224 4.344 4.120 0.000 0.000 0.302 304 V C 0.698 176.815 176.094 0.039 0.000 1.063 304 V CA -0.175 62.161 62.300 0.060 0.000 1.088 304 V CB 0.693 32.567 31.823 0.085 0.000 0.982 304 V HN 1.011 nan 8.190 nan 0.000 0.485 305 N N 2.428 121.147 118.700 0.033 0.000 2.453 305 N HA 0.599 5.339 4.740 0.000 0.000 0.253 305 N C 0.078 175.601 175.510 0.021 0.000 1.252 305 N CA 0.724 53.789 53.050 0.024 0.000 0.917 305 N CB 0.953 39.455 38.487 0.025 0.000 1.117 305 N HN 1.097 nan 8.380 nan 0.000 0.442 306 S N 0.000 115.709 115.700 0.015 0.000 2.498 306 S HA 0.000 4.470 4.470 0.000 0.000 0.327 306 S CA 0.000 nan 58.200 nan 0.000 1.107 306 S CB 0.000 nan 63.200 nan 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517