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 2xwp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKALLVVSFG TSYHDTCEKN IVACERDLAA SCPDRDLFRA FTSGMIIRKL DATA SEQUENCE RQRDGIDIDT PLQALQKLAA QGYQDVAIQS LHIINGDEYE KIVREVQLLR DATA SEQUENCE PLFTRLTLGV PLLSSHNDYV QLMQALRQQM PSLRQTEKVV FMGHGASHHA DATA SEQUENCE FAAYACLDHM MTAQRFPARV GAVESYPEVD ILIDSLRDEG VTGVHLMPLM DATA SEQUENCE LVAGDHAIND MASDDGDSWK MRFNAAGIPA TPWLSGLGEN PAIRAMFVAH DATA SEQUENCE LHQALNM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.723 176.600 0.205 0.000 0.988 2 K CA 0.000 56.321 56.287 0.056 0.000 0.838 2 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 3 K N 2.247 122.838 120.400 0.318 0.000 2.397 3 K HA 0.712 5.030 4.320 -0.003 0.000 0.253 3 K C -1.243 175.534 176.600 0.295 0.000 0.932 3 K CA -0.940 55.521 56.287 0.289 0.000 0.795 3 K CB 2.177 34.768 32.500 0.150 0.000 1.159 3 K HN 0.529 nan 8.250 nan 0.000 0.424 4 A N 2.412 125.277 122.820 0.076 0.000 2.380 4 A HA 0.729 5.047 4.320 -0.003 0.000 0.315 4 A C -1.644 175.908 177.584 -0.053 0.000 1.101 4 A CA -0.723 51.239 52.037 -0.124 0.000 0.771 4 A CB 1.172 19.822 19.000 -0.583 0.000 1.287 4 A HN 0.564 nan 8.150 nan 0.000 0.436 5 L N 1.781 123.012 121.223 0.013 0.000 2.349 5 L HA 0.733 5.071 4.340 -0.003 0.000 0.278 5 L C -1.386 175.511 176.870 0.045 0.000 0.996 5 L CA -0.601 54.241 54.840 0.004 0.000 0.825 5 L CB 1.359 43.424 42.059 0.010 0.000 1.243 5 L HN 0.652 nan 8.230 nan 0.000 0.412 6 L N 6.474 127.693 121.223 -0.007 0.000 2.305 6 L HA 0.706 5.044 4.340 -0.003 0.000 0.284 6 L C -1.250 175.625 176.870 0.009 0.000 1.013 6 L CA -0.249 54.600 54.840 0.015 0.000 0.819 6 L CB 1.787 43.810 42.059 -0.059 0.000 1.227 6 L HN 0.404 nan 8.230 nan 0.000 0.417 7 V N 6.073 126.001 119.914 0.023 0.000 2.384 7 V HA 0.496 4.614 4.120 -0.003 0.000 0.287 7 V C -0.369 175.745 176.094 0.033 0.000 1.020 7 V CA -0.619 61.685 62.300 0.007 0.000 0.850 7 V CB 1.633 33.444 31.823 -0.019 0.000 0.987 7 V HN 0.539 nan 8.190 nan 0.000 0.436 8 V N 4.236 124.177 119.914 0.045 0.000 2.384 8 V HA 0.515 4.633 4.120 -0.003 0.000 0.287 8 V C 0.229 176.347 176.094 0.040 0.000 1.020 8 V CA -0.150 62.213 62.300 0.106 0.000 0.850 8 V CB 1.711 33.624 31.823 0.151 0.000 0.987 8 V HN 0.883 nan 8.190 nan 0.000 0.436 9 S N 2.614 118.343 115.700 0.048 0.000 2.681 9 S HA 0.497 4.965 4.470 -0.003 0.000 0.299 9 S C 0.503 174.962 174.600 -0.236 0.000 1.113 9 S CA -0.475 57.599 58.200 -0.210 0.000 1.013 9 S CB 1.586 64.665 63.200 -0.201 0.000 1.076 9 S HN 0.692 nan 8.310 nan 0.000 0.534 10 F N 2.409 122.051 119.950 -0.514 0.000 2.095 10 F HA 0.207 4.733 4.527 -0.002 0.000 0.298 10 F C 1.148 176.673 175.800 -0.458 0.000 1.104 10 F CA 2.157 60.011 58.000 -0.243 0.000 1.232 10 F CB -0.522 38.368 39.000 -0.183 0.000 0.987 10 F HN 0.867 nan 8.300 nan 0.000 0.475 11 G N -0.843 107.507 108.800 -0.749 0.000 2.423 11 G HA2 0.284 4.242 3.960 -0.003 0.000 0.684 11 G HA3 0.284 4.242 3.960 -0.003 0.000 0.684 11 G C -0.950 173.558 174.900 -0.654 0.000 1.309 11 G CA -0.433 43.684 45.100 -1.639 0.000 0.950 11 G HN 0.491 nan 8.290 nan 0.000 0.587 12 T N -1.762 112.486 114.554 -0.510 0.000 2.942 12 T HA 0.652 5.000 4.350 -0.003 0.000 0.327 12 T C 1.233 175.931 174.700 -0.004 0.000 1.360 12 T CA 0.953 63.001 62.100 -0.086 0.000 1.055 12 T CB 1.216 70.107 68.868 0.040 0.000 1.261 12 T HN 2.105 nan 8.240 nan 0.000 0.485 13 S N 2.185 117.829 115.700 -0.094 0.000 2.558 13 S HA 0.189 4.657 4.470 -0.003 0.000 0.217 13 S C 0.081 174.544 174.600 -0.227 0.000 0.975 13 S CA -0.011 58.080 58.200 -0.183 0.000 0.912 13 S CB -0.382 62.626 63.200 -0.320 0.000 0.776 13 S HN 0.633 nan 8.310 nan 0.000 0.526 14 Y N 2.357 122.703 120.300 0.077 0.000 2.452 14 Y HA 0.375 4.924 4.550 -0.002 0.000 0.348 14 Y C 1.513 177.471 175.900 0.097 0.000 0.985 14 Y CA -0.915 57.234 58.100 0.082 0.000 1.214 14 Y CB 0.301 38.795 38.460 0.057 0.000 1.136 14 Y HN 0.297 nan 8.280 nan 0.000 0.523 15 H N 1.339 120.501 119.070 0.155 0.000 2.319 15 H HA -0.189 4.365 4.556 -0.003 0.000 0.299 15 H C 1.706 177.093 175.328 0.099 0.000 1.092 15 H CA 2.589 58.700 56.048 0.104 0.000 1.302 15 H CB 0.211 30.016 29.762 0.071 0.000 1.373 15 H HN 0.768 nan 8.280 nan 0.000 0.497 16 D N -1.229 119.186 120.400 0.026 0.000 2.117 16 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 16 D C 2.241 178.503 176.300 -0.062 0.000 0.987 16 D CA 1.734 55.695 54.000 -0.064 0.000 0.829 16 D CB -0.517 40.319 40.800 0.059 0.000 0.961 16 D HN 0.400 nan 8.370 nan 0.000 0.460 17 T N -1.355 113.206 114.554 0.012 0.000 2.867 17 T HA -0.156 4.192 4.350 -0.003 0.000 0.268 17 T C 2.157 176.852 174.700 -0.007 0.000 1.057 17 T CA 1.294 63.400 62.100 0.010 0.000 1.136 17 T CB -0.767 68.121 68.868 0.033 0.000 0.874 17 T HN 0.360 nan 8.240 nan 0.000 0.466 18 C N 1.311 120.606 119.300 -0.008 0.000 2.429 18 C HA -0.020 4.439 4.460 -0.003 0.000 0.277 18 C C 2.657 177.616 174.990 -0.052 0.000 1.262 18 C CA 0.889 59.904 59.018 -0.006 0.000 1.733 18 C CB -0.982 26.785 27.740 0.046 0.000 2.010 18 C HN 0.509 nan 8.230 nan 0.000 0.483 19 E N 0.825 120.939 120.200 -0.144 0.000 2.047 19 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 19 E C 2.177 178.735 176.600 -0.071 0.000 0.987 19 E CA 1.158 57.474 56.400 -0.140 0.000 0.799 19 E CB -0.469 29.084 29.700 -0.244 0.000 0.752 19 E HN 0.697 nan 8.360 nan 0.000 0.449 20 K N 0.315 120.678 120.400 -0.060 0.000 2.283 20 K HA -0.013 4.305 4.320 -0.003 0.000 0.202 20 K C 1.602 178.193 176.600 -0.014 0.000 1.048 20 K CA 0.697 56.968 56.287 -0.026 0.000 0.948 20 K CB 0.200 32.691 32.500 -0.013 0.000 0.742 20 K HN 0.062 nan 8.250 nan 0.000 0.458 21 N N -0.056 118.632 118.700 -0.019 0.000 2.909 21 N HA 0.133 4.872 4.740 -0.003 0.000 0.243 21 N C 1.841 177.332 175.510 -0.033 0.000 1.018 21 N CA 0.253 53.294 53.050 -0.015 0.000 1.068 21 N CB 0.132 38.612 38.487 -0.011 0.000 1.651 21 N HN -0.054 nan 8.380 nan 0.000 0.509 22 I N 1.755 122.303 120.570 -0.038 0.000 2.202 22 I HA -0.179 3.989 4.170 -0.003 0.000 0.242 22 I C 2.288 178.391 176.117 -0.023 0.000 1.091 22 I CA 0.906 62.182 61.300 -0.040 0.000 1.368 22 I CB -0.174 37.831 38.000 0.008 0.000 1.058 22 I HN -0.120 nan 8.210 nan 0.000 0.410 23 V N 1.152 121.060 119.914 -0.010 0.000 2.287 23 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 23 V C 2.735 178.817 176.094 -0.019 0.000 1.053 23 V CA 2.070 64.362 62.300 -0.014 0.000 1.027 23 V CB -1.128 30.684 31.823 -0.018 0.000 0.646 23 V HN 0.510 nan 8.190 nan 0.000 0.447 24 A N -0.971 121.838 122.820 -0.018 0.000 1.908 24 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 24 A C 2.363 179.942 177.584 -0.009 0.000 1.181 24 A CA 2.301 54.332 52.037 -0.010 0.000 0.627 24 A CB -1.089 17.910 19.000 -0.002 0.000 0.818 24 A HN 0.611 nan 8.150 nan 0.000 0.445 25 C N -0.780 118.504 119.300 -0.027 0.000 2.453 25 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 25 C C 2.624 177.590 174.990 -0.041 0.000 1.262 25 C CA 1.051 60.043 59.018 -0.043 0.000 1.718 25 C CB -1.352 26.297 27.740 -0.152 0.000 2.031 25 C HN 0.698 nan 8.230 nan 0.000 0.480 26 E N 0.452 120.624 120.200 -0.046 0.000 2.070 26 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 26 E C 2.394 178.983 176.600 -0.018 0.000 1.004 26 E CA 1.100 57.480 56.400 -0.033 0.000 0.805 26 E CB -0.293 29.389 29.700 -0.030 0.000 0.744 26 E HN 0.500 nan 8.360 nan 0.000 0.451 27 R N 0.808 121.298 120.500 -0.016 0.000 2.112 27 R HA -0.221 4.117 4.340 -0.003 0.000 0.242 27 R C 1.731 178.033 176.300 0.004 0.000 1.137 27 R CA 2.179 58.274 56.100 -0.008 0.000 0.944 27 R CB -0.206 30.090 30.300 -0.007 0.000 0.857 27 R HN 0.157 nan 8.270 nan 0.000 0.435 28 D N 0.291 120.697 120.400 0.011 0.000 2.144 28 D HA -0.155 4.483 4.640 -0.003 0.000 0.199 28 D C 2.002 178.329 176.300 0.045 0.000 0.984 28 D CA 1.042 55.057 54.000 0.025 0.000 0.834 28 D CB -0.190 40.628 40.800 0.031 0.000 0.955 28 D HN 0.275 nan 8.370 nan 0.000 0.465 29 L N 0.534 121.785 121.223 0.047 0.000 2.044 29 L HA -0.081 4.258 4.340 -0.003 0.000 0.205 29 L C 2.521 179.434 176.870 0.071 0.000 1.075 29 L CA 1.086 55.972 54.840 0.077 0.000 0.747 29 L CB -0.414 41.674 42.059 0.049 0.000 0.903 29 L HN -0.032 nan 8.230 nan 0.000 0.435 30 A N 0.079 122.918 122.820 0.033 0.000 1.940 30 A HA -0.214 4.105 4.320 -0.003 0.000 0.219 30 A C 2.499 180.105 177.584 0.037 0.000 1.176 30 A CA 1.816 53.867 52.037 0.023 0.000 0.631 30 A CB -0.767 18.228 19.000 -0.007 0.000 0.814 30 A HN 0.411 nan 8.150 nan 0.000 0.446 31 A N 0.183 123.022 122.820 0.032 0.000 1.972 31 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 31 A C 2.409 180.019 177.584 0.042 0.000 1.169 31 A CA 2.162 54.216 52.037 0.028 0.000 0.635 31 A CB -0.805 18.203 19.000 0.014 0.000 0.810 31 A HN 1.051 nan 8.150 nan 0.000 0.446 32 S N -2.621 113.125 115.700 0.075 0.000 2.527 32 S HA 0.014 4.482 4.470 -0.003 0.000 0.222 32 S C 0.675 175.400 174.600 0.209 0.000 0.985 32 S CA 0.662 58.917 58.200 0.091 0.000 0.921 32 S CB -0.618 62.645 63.200 0.106 0.000 0.772 32 S HN 0.437 nan 8.310 nan 0.000 0.529 33 C N 3.228 122.625 119.300 0.162 0.000 3.290 33 C HA 0.490 4.948 4.460 -0.003 0.000 0.206 33 C C -1.557 173.478 174.990 0.075 0.000 1.639 33 C CA -1.301 57.793 59.018 0.126 0.000 1.408 33 C CB 0.692 28.482 27.740 0.082 0.000 2.197 33 C HN 0.459 nan 8.230 nan 0.000 0.508 34 P HA -0.088 nan 4.420 nan 0.000 0.230 34 P C 0.825 178.153 177.300 0.047 0.000 1.158 34 P CA 1.391 64.518 63.100 0.045 0.000 0.769 34 P CB 0.098 31.819 31.700 0.036 0.000 0.807 35 D N -0.943 119.491 120.400 0.056 0.000 2.349 35 D HA -0.040 4.599 4.640 -0.003 0.000 0.224 35 D C 0.574 176.921 176.300 0.078 0.000 1.029 35 D CA 0.149 54.186 54.000 0.062 0.000 0.879 35 D CB -0.211 40.625 40.800 0.060 0.000 0.906 35 D HN 0.176 nan 8.370 nan 0.000 0.528 36 R N 0.726 121.269 120.500 0.071 0.000 2.460 36 R HA 0.279 4.617 4.340 -0.003 0.000 0.303 36 R C -0.734 175.611 176.300 0.076 0.000 0.968 36 R CA -0.788 55.362 56.100 0.083 0.000 0.889 36 R CB 1.277 31.608 30.300 0.052 0.000 1.123 36 R HN -0.034 nan 8.270 nan 0.000 0.455 37 D N 2.261 122.737 120.400 0.127 0.000 2.350 37 D HA 0.074 4.713 4.640 -0.003 0.000 0.249 37 D C -0.389 175.871 176.300 -0.068 0.000 1.119 37 D CA -0.267 53.763 54.000 0.050 0.000 0.886 37 D CB 1.180 42.114 40.800 0.224 0.000 1.195 37 D HN 0.087 nan 8.370 nan 0.000 0.437 38 L N 3.147 124.210 121.223 -0.267 0.000 2.292 38 L HA 0.437 4.775 4.340 -0.003 0.000 0.284 38 L C -1.322 175.177 176.870 -0.617 0.000 1.065 38 L CA 0.026 54.706 54.840 -0.267 0.000 0.806 38 L CB 0.140 42.097 42.059 -0.171 0.000 1.175 38 L HN 0.162 nan 8.230 nan 0.000 0.431 39 F N 3.983 123.867 119.950 -0.111 0.000 2.588 39 F HA 0.637 5.162 4.527 -0.003 0.000 0.314 39 F C -0.127 175.617 175.800 -0.094 0.000 1.069 39 F CA -0.735 57.198 58.000 -0.112 0.000 0.931 39 F CB 1.639 40.549 39.000 -0.150 0.000 1.260 39 F HN 0.417 nan 8.300 nan 0.000 0.465 40 R N 1.521 122.064 120.500 0.071 0.000 2.670 40 R HA 0.937 5.275 4.340 -0.003 0.000 0.289 40 R C -1.776 174.507 176.300 -0.028 0.000 0.965 40 R CA -0.598 55.501 56.100 -0.002 0.000 0.899 40 R CB 1.860 32.108 30.300 -0.086 0.000 1.173 40 R HN 0.859 nan 8.270 nan 0.000 0.456 41 A N 3.179 126.000 122.820 0.001 0.000 2.556 41 A HA 0.719 5.037 4.320 -0.003 0.000 0.294 41 A C -1.820 175.870 177.584 0.176 0.000 1.091 41 A CA -0.677 51.352 52.037 -0.014 0.000 0.704 41 A CB 1.349 20.356 19.000 0.011 0.000 1.300 41 A HN 0.504 nan 8.150 nan 0.000 0.406 42 F N 0.482 120.401 119.950 -0.052 0.000 2.492 42 F HA 0.484 5.010 4.527 -0.002 0.000 0.327 42 F C 1.823 177.570 175.800 -0.088 0.000 1.079 42 F CA -0.428 57.519 58.000 -0.089 0.000 0.967 42 F CB 2.059 40.972 39.000 -0.144 0.000 1.169 42 F HN 0.711 nan 8.300 nan 0.000 0.472 43 T N -2.802 111.810 114.554 0.096 0.000 3.014 43 T HA -0.038 4.311 4.350 -0.003 0.000 0.263 43 T C 1.007 175.625 174.700 -0.136 0.000 1.078 43 T CA 0.531 62.646 62.100 0.024 0.000 1.135 43 T CB -0.156 68.799 68.868 0.145 0.000 0.895 43 T HN 0.347 nan 8.240 nan 0.000 0.480 44 S N 1.167 116.620 115.700 -0.412 0.000 2.416 44 S HA 0.471 4.940 4.470 -0.003 0.000 0.302 44 S C 1.639 176.117 174.600 -0.203 0.000 1.120 44 S CA -0.313 57.574 58.200 -0.522 0.000 1.067 44 S CB 0.019 62.531 63.200 -1.147 0.000 1.057 44 S HN 0.509 nan 8.310 nan 0.000 0.518 45 G N 5.297 114.034 108.800 -0.106 0.000 2.442 45 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.219 45 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.219 45 G C 1.404 176.277 174.900 -0.046 0.000 1.141 45 G CA 0.684 45.754 45.100 -0.050 0.000 0.763 45 G HN 0.669 nan 8.290 nan 0.000 0.554 46 M N 0.104 119.670 119.600 -0.057 0.000 2.254 46 M HA 0.177 4.655 4.480 -0.003 0.000 0.265 46 M C 2.551 178.824 176.300 -0.046 0.000 1.066 46 M CA 0.644 55.921 55.300 -0.038 0.000 1.123 46 M CB -0.848 31.740 32.600 -0.021 0.000 1.388 46 M HN 0.225 nan 8.290 nan 0.000 0.425 47 I N 0.359 120.882 120.570 -0.077 0.000 2.202 47 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 47 I C 2.349 178.480 176.117 0.023 0.000 1.091 47 I CA 1.111 62.382 61.300 -0.049 0.000 1.368 47 I CB -0.257 37.672 38.000 -0.118 0.000 1.058 47 I HN 0.163 nan 8.210 nan 0.000 0.410 48 I N 0.402 120.998 120.570 0.045 0.000 2.151 48 I HA -0.384 3.785 4.170 -0.003 0.000 0.243 48 I C 2.783 178.894 176.117 -0.009 0.000 1.080 48 I CA 1.562 62.877 61.300 0.026 0.000 1.339 48 I CB -0.488 37.513 38.000 0.001 0.000 1.039 48 I HN 0.238 nan 8.210 nan 0.000 0.409 49 R N 1.372 121.862 120.500 -0.015 0.000 2.073 49 R HA -0.241 4.097 4.340 -0.003 0.000 0.234 49 R C 2.350 178.637 176.300 -0.021 0.000 1.134 49 R CA 1.942 58.031 56.100 -0.019 0.000 0.952 49 R CB -0.143 30.146 30.300 -0.018 0.000 0.850 49 R HN 0.160 nan 8.270 nan 0.000 0.433 50 K N 0.435 120.821 120.400 -0.024 0.000 2.063 50 K HA -0.133 4.186 4.320 -0.003 0.000 0.208 50 K C 2.040 178.622 176.600 -0.031 0.000 1.048 50 K CA 1.553 57.820 56.287 -0.033 0.000 0.928 50 K CB -0.179 32.290 32.500 -0.051 0.000 0.713 50 K HN 0.193 nan 8.250 nan 0.000 0.442 51 L N 0.593 121.804 121.223 -0.019 0.000 2.046 51 L HA -0.192 4.147 4.340 -0.003 0.000 0.208 51 L C 2.844 179.700 176.870 -0.023 0.000 1.077 51 L CA 1.592 56.423 54.840 -0.015 0.000 0.747 51 L CB -0.565 41.497 42.059 0.006 0.000 0.896 51 L HN 0.288 nan 8.230 nan 0.000 0.432 52 R N 0.375 120.859 120.500 -0.026 0.000 2.103 52 R HA -0.231 4.107 4.340 -0.003 0.000 0.234 52 R C 2.279 178.566 176.300 -0.022 0.000 1.132 52 R CA 2.218 58.302 56.100 -0.026 0.000 0.925 52 R CB -0.328 29.956 30.300 -0.026 0.000 0.842 52 R HN 0.439 nan 8.270 nan 0.000 0.430 53 Q N -0.565 119.223 119.800 -0.020 0.000 2.119 53 Q HA -0.152 4.186 4.340 -0.003 0.000 0.201 53 Q C 2.332 178.322 176.000 -0.018 0.000 0.972 53 Q CA 1.444 57.236 55.803 -0.018 0.000 0.847 53 Q CB -0.141 28.588 28.738 -0.016 0.000 0.903 53 Q HN 0.355 nan 8.270 nan 0.000 0.433 54 R N 0.151 120.638 120.500 -0.021 0.000 2.112 54 R HA -0.069 4.269 4.340 -0.003 0.000 0.216 54 R C 0.503 176.791 176.300 -0.021 0.000 1.080 54 R CA 1.152 57.239 56.100 -0.022 0.000 0.996 54 R CB 0.504 30.787 30.300 -0.028 0.000 0.902 54 R HN 0.140 nan 8.270 nan 0.000 0.449 55 D N -1.428 118.958 120.400 -0.023 0.000 2.479 55 D HA 0.158 4.796 4.640 -0.003 0.000 0.216 55 D C 0.529 176.815 176.300 -0.023 0.000 1.110 55 D CA 0.785 54.772 54.000 -0.023 0.000 0.841 55 D CB 1.115 41.902 40.800 -0.021 0.000 1.040 55 D HN 0.392 nan 8.370 nan 0.000 0.505 56 G N 1.746 110.533 108.800 -0.022 0.000 2.249 56 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.273 56 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.273 56 G C 0.187 175.071 174.900 -0.027 0.000 1.036 56 G CA 0.139 45.226 45.100 -0.023 0.000 0.824 56 G HN 0.354 nan 8.290 nan 0.000 0.504 57 I N 0.750 121.302 120.570 -0.030 0.000 2.354 57 I HA 0.298 4.466 4.170 -0.003 0.000 0.292 57 I C -0.485 175.599 176.117 -0.055 0.000 0.989 57 I CA -0.608 60.669 61.300 -0.038 0.000 1.188 57 I CB 1.307 39.289 38.000 -0.029 0.000 1.342 57 I HN -0.008 nan 8.210 nan 0.000 0.457 58 D N 8.045 128.405 120.400 -0.066 0.000 2.392 58 D HA 0.368 5.007 4.640 -0.003 0.000 0.228 58 D C -0.490 175.734 176.300 -0.127 0.000 1.074 58 D CA -0.279 53.674 54.000 -0.078 0.000 0.838 58 D CB 2.047 42.815 40.800 -0.053 0.000 1.067 58 D HN 0.150 nan 8.370 nan 0.000 0.511 59 I N 1.841 122.301 120.570 -0.183 0.000 2.377 59 I HA 0.180 4.348 4.170 -0.003 0.000 0.293 59 I C 0.526 176.519 176.117 -0.207 0.000 0.987 59 I CA -0.680 60.434 61.300 -0.308 0.000 1.185 59 I CB 1.520 39.124 38.000 -0.661 0.000 1.341 59 I HN 0.106 nan 8.210 nan 0.000 0.455 60 D N 3.855 124.154 120.400 -0.169 0.000 2.399 60 D HA 0.164 4.802 4.640 -0.003 0.000 0.241 60 D C 0.719 176.973 176.300 -0.077 0.000 1.133 60 D CA 0.216 54.160 54.000 -0.093 0.000 0.890 60 D CB 1.115 41.881 40.800 -0.057 0.000 1.201 60 D HN 0.613 nan 8.370 nan 0.000 0.432 61 T N -0.876 113.653 114.554 -0.040 0.000 2.788 61 T HA 0.207 4.555 4.350 -0.003 0.000 0.287 61 T C -1.834 172.860 174.700 -0.011 0.000 1.007 61 T CA -1.327 60.764 62.100 -0.014 0.000 1.005 61 T CB 1.049 69.910 68.868 -0.011 0.000 1.012 61 T HN 0.009 nan 8.240 nan 0.000 0.530 62 P HA 0.009 nan 4.420 nan 0.000 0.216 62 P C 1.811 179.104 177.300 -0.012 0.000 1.150 62 P CA 0.755 63.851 63.100 -0.007 0.000 0.837 62 P CB -0.063 31.634 31.700 -0.005 0.000 0.786 63 L N -0.904 120.315 121.223 -0.006 0.000 2.012 63 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 63 L C 2.596 179.468 176.870 0.003 0.000 1.073 63 L CA 1.762 56.604 54.840 0.003 0.000 0.748 63 L CB -0.812 41.247 42.059 0.001 0.000 0.891 63 L HN 0.044 nan 8.230 nan 0.000 0.431 64 Q N -0.657 119.138 119.800 -0.007 0.000 2.084 64 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 64 Q C 2.392 178.382 176.000 -0.017 0.000 0.978 64 Q CA 1.576 57.372 55.803 -0.011 0.000 0.844 64 Q CB -0.283 28.445 28.738 -0.018 0.000 0.898 64 Q HN 0.558 nan 8.270 nan 0.000 0.426 65 A N 0.944 123.746 122.820 -0.030 0.000 1.908 65 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 65 A C 2.074 179.609 177.584 -0.081 0.000 1.181 65 A CA 1.291 53.289 52.037 -0.064 0.000 0.627 65 A CB -0.727 18.237 19.000 -0.061 0.000 0.818 65 A HN 0.293 nan 8.150 nan 0.000 0.445 66 L N -1.053 120.158 121.223 -0.019 0.000 2.027 66 L HA -0.243 4.095 4.340 -0.003 0.000 0.206 66 L C 2.935 179.913 176.870 0.180 0.000 1.074 66 L CA 1.578 56.474 54.840 0.094 0.000 0.745 66 L CB -0.666 41.469 42.059 0.127 0.000 0.898 66 L HN 0.483 nan 8.230 nan 0.000 0.433 67 Q N 0.017 119.864 119.800 0.077 0.000 2.077 67 Q HA -0.293 4.045 4.340 -0.003 0.000 0.206 67 Q C 2.232 178.245 176.000 0.022 0.000 0.989 67 Q CA 1.850 57.673 55.803 0.034 0.000 0.853 67 Q CB -0.250 28.493 28.738 0.008 0.000 0.907 67 Q HN 0.366 nan 8.270 nan 0.000 0.418 68 K N 1.043 121.445 120.400 0.003 0.000 2.057 68 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 68 K C 2.025 178.622 176.600 -0.005 0.000 1.049 68 K CA 0.937 57.218 56.287 -0.009 0.000 0.931 68 K CB -0.064 32.419 32.500 -0.028 0.000 0.714 68 K HN 0.188 nan 8.250 nan 0.000 0.440 69 L N 0.663 121.863 121.223 -0.039 0.000 2.017 69 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 69 L C 2.719 179.754 176.870 0.276 0.000 1.073 69 L CA 1.330 56.190 54.840 0.034 0.000 0.745 69 L CB -0.599 41.391 42.059 -0.116 0.000 0.894 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 A N -0.013 122.937 122.820 0.216 0.000 1.933 70 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 70 A C 2.525 180.086 177.584 -0.038 0.000 1.175 70 A CA 1.799 53.801 52.037 -0.059 0.000 0.628 70 A CB -0.692 18.110 19.000 -0.328 0.000 0.814 70 A HN 0.422 nan 8.150 nan 0.000 0.444 71 A N -0.694 122.122 122.820 -0.006 0.000 1.877 71 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 71 A C 2.036 179.622 177.584 0.003 0.000 1.186 71 A CA 1.601 53.632 52.037 -0.010 0.000 0.620 71 A CB -0.568 18.432 19.000 -0.000 0.000 0.822 71 A HN 0.635 nan 8.150 nan 0.000 0.443 72 Q N -1.608 118.221 119.800 0.047 0.000 2.515 72 Q HA 0.207 4.546 4.340 -0.003 0.000 0.212 72 Q C 1.028 176.964 176.000 -0.106 0.000 0.970 72 Q CA 0.431 56.249 55.803 0.025 0.000 0.941 72 Q CB -0.030 28.798 28.738 0.150 0.000 0.998 72 Q HN 0.937 nan 8.270 nan 0.000 0.518 73 G N 0.032 108.798 108.800 -0.056 0.000 2.131 73 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.223 73 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.223 73 G C -0.519 174.312 174.900 -0.114 0.000 0.990 73 G CA -0.515 44.525 45.100 -0.102 0.000 0.671 73 G HN 0.313 nan 8.290 nan 0.000 0.521 74 Y N 1.052 121.393 120.300 0.068 0.000 2.537 74 Y HA 0.307 4.855 4.550 -0.003 0.000 0.339 74 Y C 1.756 177.771 175.900 0.193 0.000 1.066 74 Y CA 0.203 58.365 58.100 0.103 0.000 1.357 74 Y CB 0.875 39.373 38.460 0.063 0.000 1.175 74 Y HN 0.129 nan 8.280 nan 0.000 0.525 75 Q N 1.258 121.208 119.800 0.251 0.000 2.398 75 Q HA -0.018 4.321 4.340 -0.003 0.000 0.204 75 Q C -0.271 175.880 176.000 0.250 0.000 0.932 75 Q CA 0.671 56.614 55.803 0.233 0.000 0.916 75 Q CB 0.410 29.217 28.738 0.115 0.000 1.024 75 Q HN 0.627 nan 8.270 nan 0.000 0.504 76 D N 0.082 120.602 120.400 0.199 0.000 2.473 76 D HA 0.306 4.944 4.640 -0.003 0.000 0.253 76 D C -1.403 174.913 176.300 0.027 0.000 1.233 76 D CA -0.501 53.559 54.000 0.100 0.000 0.908 76 D CB 1.255 42.108 40.800 0.088 0.000 1.170 76 D HN -0.304 nan 8.370 nan 0.000 0.558 77 V N 2.287 122.136 119.914 -0.110 0.000 2.531 77 V HA 0.807 4.926 4.120 -0.003 0.000 0.301 77 V C 0.072 176.059 176.094 -0.179 0.000 1.034 77 V CA -0.972 61.193 62.300 -0.226 0.000 0.865 77 V CB 1.497 32.991 31.823 -0.549 0.000 0.995 77 V HN 0.717 nan 8.190 nan 0.000 0.424 78 A N 6.320 129.064 122.820 -0.127 0.000 2.304 78 A HA 0.915 5.233 4.320 -0.003 0.000 0.323 78 A C -0.707 176.824 177.584 -0.089 0.000 1.195 78 A CA -0.445 51.534 52.037 -0.097 0.000 0.826 78 A CB 0.534 19.484 19.000 -0.082 0.000 1.184 78 A HN 0.775 nan 8.150 nan 0.000 0.496 79 I N 1.281 121.811 120.570 -0.067 0.000 2.530 79 I HA 0.482 4.650 4.170 -0.003 0.000 0.297 79 I C -0.373 175.756 176.117 0.020 0.000 1.011 79 I CA -0.759 60.519 61.300 -0.036 0.000 1.107 79 I CB 2.222 40.194 38.000 -0.047 0.000 1.285 79 I HN 0.665 nan 8.210 nan 0.000 0.436 80 Q N 3.985 123.809 119.800 0.039 0.000 2.321 80 Q HA 0.374 4.713 4.340 -0.003 0.000 0.270 80 Q C -0.894 175.161 176.000 0.091 0.000 1.032 80 Q CA -0.397 55.456 55.803 0.083 0.000 0.784 80 Q CB 2.095 30.871 28.738 0.063 0.000 1.264 80 Q HN 0.646 nan 8.270 nan 0.000 0.448 81 S N 4.380 120.194 115.700 0.189 0.000 2.528 81 S HA 0.317 4.785 4.470 -0.003 0.000 0.277 81 S C 0.193 174.819 174.600 0.044 0.000 1.297 81 S CA -0.410 57.943 58.200 0.255 0.000 1.052 81 S CB 0.174 63.675 63.200 0.501 0.000 0.917 81 S HN 0.768 nan 8.310 nan 0.000 0.492 82 L N 5.924 127.005 121.223 -0.238 0.000 2.783 82 L HA 0.253 4.591 4.340 -0.003 0.000 0.236 82 L C 0.634 177.317 176.870 -0.312 0.000 1.225 82 L CA -0.223 54.186 54.840 -0.718 0.000 1.026 82 L CB -0.514 41.125 42.059 -0.700 0.000 1.314 82 L HN 0.669 nan 8.230 nan 0.000 0.489 83 H N -0.218 118.915 119.070 0.105 0.000 2.508 83 H HA 0.218 4.772 4.556 -0.003 0.000 0.358 83 H C 0.915 176.343 175.328 0.167 0.000 1.212 83 H CA -0.607 55.516 56.048 0.125 0.000 1.356 83 H CB 2.563 32.402 29.762 0.127 0.000 1.525 83 H HN -0.027 nan 8.280 nan 0.000 0.578 84 I N 0.915 121.598 120.570 0.188 0.000 2.585 84 I HA 0.009 4.178 4.170 -0.003 0.000 0.254 84 I C 1.394 177.471 176.117 -0.067 0.000 1.129 84 I CA 1.033 62.364 61.300 0.052 0.000 1.455 84 I CB -0.187 37.834 38.000 0.034 0.000 1.111 84 I HN 0.451 nan 8.210 nan 0.000 0.433 85 I N -2.515 118.033 120.570 -0.037 0.000 3.108 85 I HA 0.431 4.599 4.170 -0.003 0.000 0.312 85 I C -0.025 176.031 176.117 -0.102 0.000 1.095 85 I CA -0.724 60.501 61.300 -0.126 0.000 1.000 85 I CB 1.843 39.740 38.000 -0.171 0.000 1.229 85 I HN -0.144 nan 8.210 nan 0.000 0.454 86 N N 2.673 121.297 118.700 -0.127 0.000 3.243 86 N HA 0.187 4.925 4.740 -0.003 0.000 0.310 86 N C 0.073 175.488 175.510 -0.159 0.000 1.313 86 N CA 0.012 53.012 53.050 -0.083 0.000 1.204 86 N CB 0.643 39.112 38.487 -0.031 0.000 1.483 86 N HN 0.873 nan 8.380 nan 0.000 0.553 87 G N 0.149 108.782 108.800 -0.279 0.000 2.940 87 G HA2 0.042 4.000 3.960 -0.003 0.000 0.164 87 G HA3 0.042 4.000 3.960 -0.003 0.000 0.164 87 G C 0.636 175.122 174.900 -0.690 0.000 1.326 87 G CA -0.078 44.551 45.100 -0.784 0.000 1.020 87 G HN 0.064 nan 8.290 nan 0.000 0.586 88 D N -0.104 120.036 120.400 -0.433 0.000 2.144 88 D HA -0.068 4.570 4.640 -0.003 0.000 0.200 88 D C 2.369 178.601 176.300 -0.114 0.000 0.978 88 D CA 0.803 54.706 54.000 -0.162 0.000 0.833 88 D CB 0.140 40.947 40.800 0.011 0.000 0.961 88 D HN 0.266 nan 8.370 nan 0.000 0.470 89 E N 0.184 120.328 120.200 -0.095 0.000 2.051 89 E HA -0.178 4.171 4.350 -0.003 0.000 0.192 89 E C 2.105 178.486 176.600 -0.366 0.000 0.991 89 E CA 0.583 56.915 56.400 -0.113 0.000 0.799 89 E CB -0.682 29.068 29.700 0.085 0.000 0.748 89 E HN 0.432 nan 8.360 nan 0.000 0.449 90 Y N 2.420 122.386 120.300 -0.556 0.000 2.181 90 Y HA -0.180 4.369 4.550 -0.003 0.000 0.288 90 Y C 2.003 177.775 175.900 -0.213 0.000 1.146 90 Y CA 1.610 59.443 58.100 -0.445 0.000 1.164 90 Y CB 0.045 38.337 38.460 -0.280 0.000 0.982 90 Y HN -0.060 nan 8.280 nan 0.000 0.515 91 E N 0.678 120.695 120.200 -0.306 0.000 2.153 91 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 91 E C 2.088 178.551 176.600 -0.228 0.000 0.988 91 E CA 1.161 57.398 56.400 -0.272 0.000 0.811 91 E CB -0.342 29.310 29.700 -0.080 0.000 0.746 91 E HN 0.544 nan 8.360 nan 0.000 0.466 92 K N 0.887 121.179 120.400 -0.180 0.000 2.063 92 K HA -0.138 4.181 4.320 -0.003 0.000 0.208 92 K C 2.200 178.709 176.600 -0.151 0.000 1.048 92 K CA 1.105 57.320 56.287 -0.120 0.000 0.928 92 K CB -0.131 32.326 32.500 -0.071 0.000 0.713 92 K HN 0.062 nan 8.250 nan 0.000 0.442 93 I N 0.576 121.008 120.570 -0.229 0.000 2.142 93 I HA -0.286 3.883 4.170 -0.003 0.000 0.240 93 I C 2.284 178.246 176.117 -0.257 0.000 1.078 93 I CA 1.034 62.203 61.300 -0.219 0.000 1.343 93 I CB -0.470 37.393 38.000 -0.228 0.000 1.046 93 I HN -0.029 nan 8.210 nan 0.000 0.405 94 V N 1.043 120.706 119.914 -0.419 0.000 2.282 94 V HA -0.318 3.800 4.120 -0.003 0.000 0.249 94 V C 2.642 178.650 176.094 -0.143 0.000 1.057 94 V CA 2.060 64.179 62.300 -0.301 0.000 1.032 94 V CB -0.838 30.794 31.823 -0.318 0.000 0.645 94 V HN 0.384 nan 8.190 nan 0.000 0.447 95 R N -0.296 120.132 120.500 -0.120 0.000 2.066 95 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 95 R C 2.336 178.610 176.300 -0.044 0.000 1.131 95 R CA 1.613 57.677 56.100 -0.060 0.000 0.955 95 R CB -0.302 29.971 30.300 -0.045 0.000 0.851 95 R HN 0.619 nan 8.270 nan 0.000 0.432 96 E N 0.113 120.282 120.200 -0.052 0.000 2.150 96 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 96 E C 1.998 178.589 176.600 -0.014 0.000 0.985 96 E CA 1.109 57.493 56.400 -0.027 0.000 0.814 96 E CB 0.048 29.731 29.700 -0.028 0.000 0.752 96 E HN 0.089 nan 8.360 nan 0.000 0.466 97 V N 1.520 121.411 119.914 -0.038 0.000 2.295 97 V HA -0.311 3.808 4.120 -0.003 0.000 0.246 97 V C 2.577 178.674 176.094 0.005 0.000 1.049 97 V CA 2.187 64.472 62.300 -0.025 0.000 1.024 97 V CB -0.524 31.263 31.823 -0.059 0.000 0.648 97 V HN 0.317 nan 8.190 nan 0.000 0.447 98 Q N -0.431 119.364 119.800 -0.009 0.000 2.096 98 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 98 Q C 2.320 178.332 176.000 0.019 0.000 0.982 98 Q CA 1.986 57.792 55.803 0.006 0.000 0.850 98 Q CB -0.216 28.519 28.738 -0.004 0.000 0.901 98 Q HN 0.616 nan 8.270 nan 0.000 0.422 99 L N 0.180 121.413 121.223 0.016 0.000 2.027 99 L HA -0.125 4.213 4.340 -0.003 0.000 0.206 99 L C 1.917 178.808 176.870 0.035 0.000 1.074 99 L CA 1.306 56.158 54.840 0.019 0.000 0.745 99 L CB -0.055 42.011 42.059 0.012 0.000 0.898 99 L HN 0.412 nan 8.230 nan 0.000 0.433 100 L N -1.238 120.025 121.223 0.066 0.000 2.607 100 L HA 0.022 4.361 4.340 -0.003 0.000 0.228 100 L C 2.317 179.304 176.870 0.195 0.000 1.123 100 L CA -0.129 54.778 54.840 0.111 0.000 0.890 100 L CB -0.307 41.852 42.059 0.166 0.000 1.103 100 L HN 0.235 nan 8.230 nan 0.000 0.468 101 R N 1.640 122.239 120.500 0.164 0.000 2.119 101 R HA -0.191 4.147 4.340 -0.003 0.000 0.246 101 R C -0.602 175.803 176.300 0.174 0.000 1.146 101 R CA 1.936 58.153 56.100 0.196 0.000 0.962 101 R CB -0.909 29.448 30.300 0.095 0.000 0.863 101 R HN 0.212 nan 8.270 nan 0.000 0.442 102 P HA -0.089 nan 4.420 nan 0.000 0.228 102 P C 0.409 177.670 177.300 -0.064 0.000 1.151 102 P CA 0.979 64.088 63.100 0.015 0.000 0.770 102 P CB 0.053 31.750 31.700 -0.006 0.000 0.786 103 L N -2.980 118.147 121.223 -0.161 0.000 2.610 103 L HA 0.071 4.409 4.340 -0.003 0.000 0.232 103 L C 0.297 176.692 176.870 -0.792 0.000 1.149 103 L CA 0.358 54.893 54.840 -0.509 0.000 0.872 103 L CB -0.350 41.280 42.059 -0.715 0.000 0.992 103 L HN -0.065 nan 8.230 nan 0.000 0.447 104 F N -2.097 117.850 119.950 -0.005 0.000 2.563 104 F HA 0.283 4.808 4.527 -0.003 0.000 0.316 104 F C 1.384 177.186 175.800 0.004 0.000 1.076 104 F CA -0.712 57.289 58.000 0.002 0.000 0.921 104 F CB 1.453 40.453 39.000 0.001 0.000 1.209 104 F HN -0.358 nan 8.300 nan 0.000 0.462 105 T N -0.167 114.496 114.554 0.181 0.000 2.770 105 T HA -0.052 4.297 4.350 -0.003 0.000 0.263 105 T C 0.741 175.508 174.700 0.112 0.000 1.039 105 T CA 1.096 63.261 62.100 0.108 0.000 1.142 105 T CB -0.050 68.866 68.868 0.080 0.000 0.868 105 T HN 0.219 nan 8.240 nan 0.000 0.435 106 R N 1.119 121.698 120.500 0.131 0.000 2.575 106 R HA 0.460 4.798 4.340 -0.003 0.000 0.293 106 R C -1.967 174.360 176.300 0.045 0.000 0.983 106 R CA -0.670 55.476 56.100 0.078 0.000 0.887 106 R CB 1.396 31.726 30.300 0.050 0.000 1.184 106 R HN 0.184 nan 8.270 nan 0.000 0.445 107 L N 3.334 124.564 121.223 0.012 0.000 2.401 107 L HA 0.657 4.995 4.340 -0.003 0.000 0.266 107 L C -1.114 175.730 176.870 -0.043 0.000 0.991 107 L CA -0.112 54.688 54.840 -0.067 0.000 0.818 107 L CB 2.340 44.355 42.059 -0.072 0.000 1.321 107 L HN 0.816 nan 8.230 nan 0.000 0.413 108 T N 2.904 117.421 114.554 -0.062 0.000 2.901 108 T HA 0.707 5.056 4.350 -0.003 0.000 0.293 108 T C -1.174 173.507 174.700 -0.031 0.000 1.084 108 T CA -0.697 61.383 62.100 -0.035 0.000 1.008 108 T CB 2.389 71.240 68.868 -0.028 0.000 1.170 108 T HN 0.464 nan 8.240 nan 0.000 0.509 109 L N 1.239 122.466 121.223 0.006 0.000 2.441 109 L HA 0.745 5.083 4.340 -0.003 0.000 0.270 109 L C -0.073 176.850 176.870 0.089 0.000 0.973 109 L CA -0.133 54.735 54.840 0.046 0.000 0.842 109 L CB 1.296 43.386 42.059 0.052 0.000 1.239 109 L HN 0.979 nan 8.230 nan 0.000 0.406 110 G N 3.805 112.667 108.800 0.104 0.000 2.395 110 G HA2 0.546 4.505 3.960 -0.003 0.000 0.283 110 G HA3 0.546 4.505 3.960 -0.003 0.000 0.283 110 G C -0.319 174.678 174.900 0.161 0.000 1.178 110 G CA -0.133 45.034 45.100 0.111 0.000 0.837 110 G HN 0.926 nan 8.290 nan 0.000 0.518 111 V N 0.514 120.456 119.914 0.046 0.000 3.036 111 V HA 0.599 4.717 4.120 -0.003 0.000 0.308 111 V C -2.160 173.943 176.094 0.016 0.000 1.070 111 V CA -2.251 59.973 62.300 -0.126 0.000 1.056 111 V CB 1.397 33.069 31.823 -0.253 0.000 1.084 111 V HN 0.517 nan 8.190 nan 0.000 0.471 112 P HA 0.134 nan 4.420 nan 0.000 0.271 112 P C 1.132 178.478 177.300 0.078 0.000 1.238 112 P CA -0.114 62.987 63.100 0.001 0.000 0.794 112 P CB 0.423 32.010 31.700 -0.188 0.000 0.959 113 L N -0.079 121.131 121.223 -0.022 0.000 2.013 113 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 113 L C 1.011 177.732 176.870 -0.249 0.000 1.073 113 L CA 1.657 56.297 54.840 -0.332 0.000 0.753 113 L CB -0.370 41.415 42.059 -0.456 0.000 0.890 113 L HN 0.309 nan 8.230 nan 0.000 0.432 114 L N -0.361 120.680 121.223 -0.303 0.000 2.352 114 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 114 L C 0.607 177.330 176.870 -0.245 0.000 1.109 114 L CA -0.391 54.164 54.840 -0.474 0.000 0.952 114 L CB 0.912 42.530 42.059 -0.734 0.000 1.314 114 L HN 0.071 nan 8.230 nan 0.000 0.427 115 S N -0.458 115.175 115.700 -0.111 0.000 3.200 115 S HA 0.131 4.600 4.470 -0.003 0.000 0.209 115 S C 0.751 175.391 174.600 0.068 0.000 0.869 115 S CA 0.001 58.175 58.200 -0.043 0.000 0.820 115 S CB 0.503 63.623 63.200 -0.134 0.000 0.834 115 S HN 0.635 nan 8.310 nan 0.000 0.622 116 S N 1.593 117.323 115.700 0.051 0.000 2.693 116 S HA 0.340 4.808 4.470 -0.003 0.000 0.276 116 S C 0.898 175.613 174.600 0.192 0.000 1.192 116 S CA -0.442 57.814 58.200 0.094 0.000 0.994 116 S CB 0.256 63.476 63.200 0.032 0.000 1.012 116 S HN 0.518 nan 8.310 nan 0.000 0.550 117 H N 1.289 120.394 119.070 0.057 0.000 2.319 117 H HA -0.182 4.372 4.556 -0.003 0.000 0.297 117 H C 1.790 177.168 175.328 0.083 0.000 1.097 117 H CA 2.496 58.556 56.048 0.020 0.000 1.285 117 H CB -0.497 29.233 29.762 -0.052 0.000 1.368 117 H HN 0.785 nan 8.280 nan 0.000 0.495 118 N N 0.527 119.205 118.700 -0.038 0.000 2.223 118 N HA -0.134 4.605 4.740 -0.003 0.000 0.185 118 N C 1.448 176.908 175.510 -0.082 0.000 1.016 118 N CA 1.436 54.434 53.050 -0.087 0.000 0.863 118 N CB -0.227 38.269 38.487 0.014 0.000 0.983 118 N HN 0.344 nan 8.380 nan 0.000 0.429 119 D N -0.745 119.643 120.400 -0.020 0.000 2.149 119 D HA -0.182 4.456 4.640 -0.003 0.000 0.198 119 D C 1.432 177.633 176.300 -0.166 0.000 0.990 119 D CA 1.113 55.072 54.000 -0.067 0.000 0.839 119 D CB -0.348 40.419 40.800 -0.055 0.000 0.948 119 D HN 0.440 nan 8.370 nan 0.000 0.460 120 Y N 0.682 120.833 120.300 -0.247 0.000 2.200 120 Y HA -0.134 4.414 4.550 -0.003 0.000 0.290 120 Y C 2.574 178.297 175.900 -0.296 0.000 1.137 120 Y CA 0.444 58.384 58.100 -0.267 0.000 1.163 120 Y CB -0.573 37.731 38.460 -0.259 0.000 0.988 120 Y HN -0.175 nan 8.280 nan 0.000 0.518 121 V N -0.226 119.588 119.914 -0.167 0.000 2.295 121 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 121 V C 2.223 178.223 176.094 -0.157 0.000 1.049 121 V CA 1.781 63.974 62.300 -0.178 0.000 1.024 121 V CB -0.617 31.097 31.823 -0.182 0.000 0.648 121 V HN 0.347 nan 8.190 nan 0.000 0.447 122 Q N -0.629 119.083 119.800 -0.147 0.000 2.167 122 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 122 Q C 2.145 178.032 176.000 -0.188 0.000 0.970 122 Q CA 1.290 57.008 55.803 -0.140 0.000 0.855 122 Q CB -0.629 28.033 28.738 -0.127 0.000 0.911 122 Q HN 0.570 nan 8.270 nan 0.000 0.438 123 L N -0.136 120.940 121.223 -0.246 0.000 2.056 123 L HA -0.064 4.275 4.340 -0.003 0.000 0.207 123 L C 2.118 178.807 176.870 -0.302 0.000 1.078 123 L CA 1.484 56.144 54.840 -0.301 0.000 0.749 123 L CB -0.412 41.422 42.059 -0.376 0.000 0.901 123 L HN 0.140 nan 8.230 nan 0.000 0.433 124 M N -1.210 118.186 119.600 -0.340 0.000 2.108 124 M HA -0.277 4.201 4.480 -0.003 0.000 0.261 124 M C 2.324 178.509 176.300 -0.193 0.000 1.066 124 M CA 1.906 56.903 55.300 -0.505 0.000 1.107 124 M CB -0.341 31.846 32.600 -0.689 0.000 1.356 124 M HN 0.360 nan 8.290 nan 0.000 0.406 125 Q N -0.297 119.441 119.800 -0.103 0.000 2.061 125 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 125 Q C 2.189 178.182 176.000 -0.012 0.000 0.984 125 Q CA 1.829 57.630 55.803 -0.004 0.000 0.846 125 Q CB -0.284 28.435 28.738 -0.030 0.000 0.902 125 Q HN 0.601 nan 8.270 nan 0.000 0.421 126 A N 0.644 123.415 122.820 -0.080 0.000 1.902 126 A HA -0.151 4.168 4.320 -0.003 0.000 0.217 126 A C 2.034 179.586 177.584 -0.055 0.000 1.181 126 A CA 1.069 53.055 52.037 -0.085 0.000 0.623 126 A CB -0.641 18.269 19.000 -0.150 0.000 0.818 126 A HN 0.302 nan 8.150 nan 0.000 0.443 127 L N -0.924 120.257 121.223 -0.071 0.000 2.131 127 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 127 L C 2.685 179.643 176.870 0.147 0.000 1.092 127 L CA 1.569 56.399 54.840 -0.016 0.000 0.759 127 L CB -0.486 41.459 42.059 -0.189 0.000 0.903 127 L HN 0.507 nan 8.230 nan 0.000 0.435 128 R N 0.541 121.168 120.500 0.212 0.000 2.170 128 R HA -0.198 4.141 4.340 -0.003 0.000 0.242 128 R C 1.963 178.281 176.300 0.029 0.000 1.145 128 R CA 1.383 57.572 56.100 0.148 0.000 0.984 128 R CB -0.061 30.358 30.300 0.198 0.000 0.869 128 R HN 0.477 nan 8.270 nan 0.000 0.455 129 Q N 0.151 119.960 119.800 0.014 0.000 2.444 129 Q HA -0.121 4.217 4.340 -0.003 0.000 0.206 129 Q C 0.897 176.873 176.000 -0.040 0.000 0.948 129 Q CA 0.864 56.654 55.803 -0.022 0.000 0.946 129 Q CB 0.473 29.198 28.738 -0.022 0.000 1.027 129 Q HN 0.715 nan 8.270 nan 0.000 0.513 130 Q N -0.861 118.923 119.800 -0.027 0.000 2.194 130 Q HA 0.301 4.639 4.340 -0.003 0.000 0.214 130 Q C 0.234 176.136 176.000 -0.163 0.000 0.838 130 Q CA -0.132 55.630 55.803 -0.070 0.000 0.972 130 Q CB 0.366 29.097 28.738 -0.012 0.000 1.131 130 Q HN 0.146 nan 8.270 nan 0.000 0.498 131 M N 2.777 122.296 119.600 -0.136 0.000 2.409 131 M HA 0.467 4.946 4.480 -0.003 0.000 0.329 131 M C -2.151 173.965 176.300 -0.307 0.000 1.180 131 M CA -2.108 53.051 55.300 -0.235 0.000 1.053 131 M CB 1.081 33.610 32.600 -0.119 0.000 1.586 131 M HN 0.048 nan 8.290 nan 0.000 0.461 132 P HA 0.237 nan 4.420 nan 0.000 0.277 132 P C -1.122 176.040 177.300 -0.230 0.000 1.271 132 P CA -0.564 62.328 63.100 -0.347 0.000 0.795 132 P CB 0.516 31.936 31.700 -0.467 0.000 1.101 133 S N 0.003 115.606 115.700 -0.161 0.000 2.474 133 S HA 0.311 4.780 4.470 -0.003 0.000 0.276 133 S C 0.362 174.906 174.600 -0.093 0.000 1.227 133 S CA -0.358 57.773 58.200 -0.114 0.000 1.050 133 S CB -0.489 62.663 63.200 -0.079 0.000 0.939 133 S HN 0.222 nan 8.310 nan 0.000 0.490 134 L N 3.299 124.471 121.223 -0.085 0.000 2.344 134 L HA 0.527 4.866 4.340 -0.003 0.000 0.272 134 L C 0.864 177.719 176.870 -0.024 0.000 1.035 134 L CA -0.996 53.818 54.840 -0.042 0.000 0.807 134 L CB 0.820 42.851 42.059 -0.047 0.000 1.237 134 L HN 0.479 nan 8.230 nan 0.000 0.442 135 R N 1.157 121.657 120.500 0.001 0.000 2.707 135 R HA 0.039 4.377 4.340 -0.003 0.000 0.270 135 R C 0.897 177.192 176.300 -0.008 0.000 1.083 135 R CA -0.637 55.462 56.100 -0.002 0.000 1.182 135 R CB 0.318 30.623 30.300 0.008 0.000 1.084 135 R HN 0.609 nan 8.270 nan 0.000 0.528 136 Q N 0.464 120.259 119.800 -0.008 0.000 2.234 136 Q HA -0.129 4.210 4.340 -0.003 0.000 0.206 136 Q C 1.226 177.225 176.000 -0.002 0.000 0.980 136 Q CA 2.200 57.999 55.803 -0.008 0.000 0.869 136 Q CB -0.594 28.141 28.738 -0.005 0.000 0.912 136 Q HN 0.791 nan 8.270 nan 0.000 0.436 137 T N -2.586 111.969 114.554 0.001 0.000 3.206 137 T HA 0.287 4.636 4.350 -0.003 0.000 0.253 137 T C 0.042 174.745 174.700 0.004 0.000 1.042 137 T CA -0.477 61.626 62.100 0.005 0.000 0.931 137 T CB 0.190 69.061 68.868 0.005 0.000 1.029 137 T HN 0.224 nan 8.240 nan 0.000 0.564 138 E N 0.987 121.190 120.200 0.004 0.000 2.227 138 E HA 0.568 4.916 4.350 -0.003 0.000 0.268 138 E C -0.699 175.906 176.600 0.008 0.000 0.907 138 E CA -1.034 55.370 56.400 0.006 0.000 0.786 138 E CB 1.664 31.381 29.700 0.028 0.000 1.191 138 E HN 0.150 nan 8.360 nan 0.000 0.411 139 K N 0.928 121.329 120.400 0.001 0.000 2.482 139 K HA 0.456 4.774 4.320 -0.003 0.000 0.257 139 K C -0.900 175.689 176.600 -0.018 0.000 0.969 139 K CA -0.900 55.385 56.287 -0.003 0.000 0.842 139 K CB 2.418 34.926 32.500 0.014 0.000 1.359 139 K HN 0.227 nan 8.250 nan 0.000 0.441 140 V N 1.777 121.662 119.914 -0.048 0.000 2.509 140 V HA 0.257 4.375 4.120 -0.003 0.000 0.284 140 V C -0.115 175.855 176.094 -0.206 0.000 1.047 140 V CA -0.768 61.428 62.300 -0.173 0.000 0.952 140 V CB 1.498 33.143 31.823 -0.296 0.000 0.988 140 V HN 0.391 nan 8.190 nan 0.000 0.469 141 V N 5.305 125.051 119.914 -0.280 0.000 2.384 141 V HA 0.471 4.589 4.120 -0.003 0.000 0.287 141 V C -0.542 175.440 176.094 -0.188 0.000 1.020 141 V CA -0.486 61.744 62.300 -0.116 0.000 0.850 141 V CB 1.288 33.086 31.823 -0.042 0.000 0.987 141 V HN 0.627 nan 8.190 nan 0.000 0.436 142 F N 4.415 124.491 119.950 0.211 0.000 2.408 142 F HA 0.571 5.098 4.527 0.000 0.000 0.344 142 F C 0.331 176.220 175.800 0.148 0.000 1.112 142 F CA -0.478 57.613 58.000 0.153 0.000 1.096 142 F CB 1.570 40.649 39.000 0.132 0.000 1.129 142 F HN 0.348 nan 8.300 nan 0.000 0.486 143 M N 3.854 123.503 119.600 0.082 0.000 2.044 143 M HA 0.530 5.008 4.480 -0.003 0.000 0.333 143 M C -0.178 175.989 176.300 -0.222 0.000 1.004 143 M CA -0.228 54.850 55.300 -0.371 0.000 0.954 143 M CB 0.451 32.488 32.600 -0.939 0.000 1.468 143 M HN 0.733 nan 8.290 nan 0.000 0.414 144 G N 1.615 110.308 108.800 -0.177 0.000 2.522 144 G HA2 0.159 4.118 3.960 -0.003 0.000 0.304 144 G HA3 0.159 4.118 3.960 -0.003 0.000 0.304 144 G C 0.373 175.090 174.900 -0.305 0.000 1.210 144 G CA -0.304 44.698 45.100 -0.164 0.000 0.960 144 G HN 0.897 nan 8.290 nan 0.000 0.497 145 H N 0.124 119.058 119.070 -0.225 0.000 2.307 145 H HA 0.091 4.645 4.556 -0.003 0.000 0.303 145 H C 1.428 176.629 175.328 -0.212 0.000 1.073 145 H CA 2.160 58.097 56.048 -0.185 0.000 1.338 145 H CB -0.055 29.636 29.762 -0.118 0.000 1.389 145 H HN 1.024 nan 8.280 nan 0.000 0.503 146 G N -0.225 108.432 108.800 -0.237 0.000 2.610 146 G HA2 0.234 4.193 3.960 -0.003 0.000 0.304 146 G HA3 0.234 4.193 3.960 -0.003 0.000 0.304 146 G C -1.199 173.885 174.900 0.307 0.000 1.309 146 G CA -0.088 44.961 45.100 -0.085 0.000 0.906 146 G HN 0.930 nan 8.290 nan 0.000 0.521 147 A N -1.649 121.358 122.820 0.312 0.000 2.594 147 A HA 0.937 5.255 4.320 -0.003 0.000 0.296 147 A C 0.873 178.599 177.584 0.236 0.000 1.061 147 A CA 0.663 52.896 52.037 0.327 0.000 0.689 147 A CB 0.806 20.051 19.000 0.408 0.000 1.280 147 A HN 2.404 nan 8.150 nan 0.000 0.406 148 S N 0.582 116.396 115.700 0.191 0.000 2.395 148 S HA -0.049 4.420 4.470 -0.003 0.000 0.225 148 S C 0.980 175.725 174.600 0.242 0.000 1.027 148 S CA 1.111 59.392 58.200 0.136 0.000 0.965 148 S CB -0.639 62.630 63.200 0.114 0.000 0.812 148 S HN 0.930 nan 8.310 nan 0.000 0.482 149 H N 2.694 121.869 119.070 0.175 0.000 2.913 149 H HA -0.043 4.511 4.556 -0.003 0.000 0.365 149 H C 1.604 177.100 175.328 0.280 0.000 1.155 149 H CA 1.417 57.551 56.048 0.143 0.000 1.417 149 H CB 0.440 30.219 29.762 0.028 0.000 1.386 149 H HN 0.618 nan 8.280 nan 0.000 0.614 150 H N 2.087 121.169 119.070 0.020 0.000 2.489 150 H HA 0.010 4.564 4.556 -0.003 0.000 0.293 150 H C 1.687 177.094 175.328 0.133 0.000 1.066 150 H CA 1.116 57.255 56.048 0.152 0.000 1.305 150 H CB -0.254 29.469 29.762 -0.065 0.000 1.386 150 H HN 0.522 nan 8.280 nan 0.000 0.551 151 A N 1.284 124.218 122.820 0.190 0.000 2.259 151 A HA -0.047 4.272 4.320 -0.003 0.000 0.212 151 A C 1.813 179.477 177.584 0.133 0.000 1.178 151 A CA 0.723 52.856 52.037 0.161 0.000 0.734 151 A CB -1.504 17.572 19.000 0.127 0.000 0.774 151 A HN 0.709 nan 8.150 nan 0.000 0.481 152 F N -0.746 119.358 119.950 0.257 0.000 2.307 152 F HA 0.008 4.533 4.527 -0.003 0.000 0.301 152 F C 1.972 177.974 175.800 0.338 0.000 1.076 152 F CA 0.594 58.800 58.000 0.344 0.000 1.383 152 F CB -0.842 38.345 39.000 0.312 0.000 1.055 152 F HN 0.154 nan 8.300 nan 0.000 0.526 153 A N 1.160 123.469 122.820 -0.852 0.000 2.076 153 A HA 0.006 4.324 4.320 -0.003 0.000 0.220 153 A C 2.467 179.998 177.584 -0.089 0.000 1.160 153 A CA 1.506 53.189 52.037 -0.590 0.000 0.653 153 A CB -1.372 17.314 19.000 -0.524 0.000 0.801 153 A HN 0.611 nan 8.150 nan 0.000 0.455 154 A N -1.060 121.732 122.820 -0.047 0.000 1.933 154 A HA -0.077 4.241 4.320 -0.003 0.000 0.218 154 A C 2.021 179.637 177.584 0.052 0.000 1.175 154 A CA 1.575 53.620 52.037 0.013 0.000 0.628 154 A CB -0.736 18.153 19.000 -0.184 0.000 0.814 154 A HN 0.591 nan 8.150 nan 0.000 0.444 155 Y N -0.166 120.239 120.300 0.176 0.000 2.163 155 Y HA -0.055 4.493 4.550 -0.003 0.000 0.288 155 Y C 2.946 178.965 175.900 0.199 0.000 1.136 155 Y CA 0.929 59.138 58.100 0.181 0.000 1.147 155 Y CB -0.756 37.823 38.460 0.197 0.000 0.987 155 Y HN 0.302 nan 8.280 nan 0.000 0.509 156 A N -1.045 122.008 122.820 0.389 0.000 1.933 156 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 156 A C 2.422 180.163 177.584 0.263 0.000 1.175 156 A CA 1.625 53.860 52.037 0.331 0.000 0.628 156 A CB -1.557 17.724 19.000 0.469 0.000 0.814 156 A HN 0.673 nan 8.150 nan 0.000 0.444 157 C N -0.926 118.482 119.300 0.180 0.000 2.429 157 C HA -0.057 4.402 4.460 -0.003 0.000 0.277 157 C C 2.485 177.551 174.990 0.128 0.000 1.262 157 C CA 1.304 60.353 59.018 0.052 0.000 1.733 157 C CB -1.396 26.268 27.740 -0.126 0.000 2.010 157 C HN 0.608 nan 8.230 nan 0.000 0.483 158 L N 1.352 122.746 121.223 0.285 0.000 2.056 158 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 158 L C 2.119 179.100 176.870 0.185 0.000 1.078 158 L CA 2.739 57.746 54.840 0.279 0.000 0.749 158 L CB -1.180 41.005 42.059 0.210 0.000 0.901 158 L HN 0.376 nan 8.230 nan 0.000 0.433 159 D N -1.641 118.889 120.400 0.218 0.000 2.149 159 D HA -0.281 4.358 4.640 -0.003 0.000 0.198 159 D C 2.222 178.639 176.300 0.196 0.000 0.990 159 D CA 1.289 55.411 54.000 0.204 0.000 0.839 159 D CB -0.126 40.795 40.800 0.202 0.000 0.948 159 D HN 0.513 nan 8.370 nan 0.000 0.460 160 H N -0.059 119.075 119.070 0.105 0.000 2.353 160 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 160 H C 2.044 177.406 175.328 0.057 0.000 1.090 160 H CA 1.397 57.492 56.048 0.079 0.000 1.327 160 H CB -0.148 29.653 29.762 0.065 0.000 1.383 160 H HN 0.269 nan 8.280 nan 0.000 0.508 161 M N -0.573 119.168 119.600 0.235 0.000 2.229 161 M HA -0.158 4.321 4.480 -0.003 0.000 0.264 161 M C 2.672 179.025 176.300 0.090 0.000 1.063 161 M CA 1.311 56.694 55.300 0.138 0.000 1.114 161 M CB -0.188 32.445 32.600 0.054 0.000 1.387 161 M HN 0.196 nan 8.290 nan 0.000 0.420 162 M N -0.569 119.083 119.600 0.086 0.000 2.086 162 M HA -0.166 4.312 4.480 -0.003 0.000 0.261 162 M C 2.228 178.627 176.300 0.165 0.000 1.067 162 M CA 1.718 57.091 55.300 0.122 0.000 1.116 162 M CB -0.687 32.023 32.600 0.183 0.000 1.348 162 M HN 0.229 nan 8.290 nan 0.000 0.407 163 T N 0.741 115.364 114.554 0.114 0.000 2.708 163 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 163 T C 1.829 176.558 174.700 0.048 0.000 1.037 163 T CA 1.627 63.766 62.100 0.066 0.000 1.146 163 T CB -0.333 68.531 68.868 -0.007 0.000 0.865 163 T HN 0.501 nan 8.240 nan 0.000 0.435 164 A N 1.611 124.456 122.820 0.042 0.000 1.940 164 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 164 A C 2.084 179.711 177.584 0.072 0.000 1.176 164 A CA 1.900 53.968 52.037 0.052 0.000 0.631 164 A CB -0.585 18.474 19.000 0.098 0.000 0.814 164 A HN 0.733 nan 8.150 nan 0.000 0.446 165 Q N -1.288 118.571 119.800 0.097 0.000 2.246 165 Q HA 0.243 4.581 4.340 -0.003 0.000 0.202 165 Q C 0.048 176.125 176.000 0.128 0.000 0.883 165 Q CA -0.157 55.711 55.803 0.107 0.000 0.952 165 Q CB -0.029 28.776 28.738 0.112 0.000 1.078 165 Q HN 0.523 nan 8.270 nan 0.000 0.493 166 R N -0.062 120.511 120.500 0.121 0.000 3.516 166 R HA -0.214 4.125 4.340 -0.003 0.000 0.271 166 R C -0.842 175.549 176.300 0.151 0.000 1.098 166 R CA 0.557 56.723 56.100 0.110 0.000 0.732 166 R CB -2.648 27.690 30.300 0.064 0.000 1.152 166 R HN 0.406 nan 8.270 nan 0.000 0.455 167 F N 2.997 122.973 119.950 0.042 0.000 2.518 167 F HA 0.130 4.656 4.527 -0.001 0.000 0.359 167 F C -1.140 174.695 175.800 0.059 0.000 1.118 167 F CA -1.821 56.209 58.000 0.049 0.000 1.287 167 F CB 0.657 39.691 39.000 0.058 0.000 1.132 167 F HN -0.092 nan 8.300 nan 0.000 0.587 168 P HA 0.280 nan 4.420 nan 0.000 0.214 168 P C -1.295 175.972 177.300 -0.054 0.000 1.807 168 P CA 0.263 63.264 63.100 -0.165 0.000 0.921 168 P CB -0.053 31.515 31.700 -0.221 0.000 1.835 169 A N 0.906 123.854 122.820 0.213 0.000 2.602 169 A HA 0.872 5.190 4.320 -0.003 0.000 0.290 169 A C -0.806 177.002 177.584 0.373 0.000 1.114 169 A CA -0.679 51.570 52.037 0.352 0.000 0.683 169 A CB 1.940 21.366 19.000 0.710 0.000 1.281 169 A HN -0.005 nan 8.150 nan 0.000 0.416 170 R N -0.628 120.076 120.500 0.341 0.000 2.837 170 R HA 0.757 5.095 4.340 -0.003 0.000 0.271 170 R C -1.648 174.884 176.300 0.387 0.000 0.993 170 R CA -0.654 55.627 56.100 0.301 0.000 0.931 170 R CB 1.802 32.233 30.300 0.218 0.000 1.206 170 R HN 0.558 nan 8.270 nan 0.000 0.474 171 V N 0.397 120.510 119.914 0.333 0.000 2.709 171 V HA 0.810 4.928 4.120 -0.003 0.000 0.308 171 V C 0.247 176.535 176.094 0.323 0.000 1.062 171 V CA -0.574 61.953 62.300 0.377 0.000 0.901 171 V CB 2.105 34.126 31.823 0.331 0.000 1.003 171 V HN 0.965 nan 8.190 nan 0.000 0.425 172 G N 2.184 111.224 108.800 0.400 0.000 2.975 172 G HA2 0.915 4.873 3.960 -0.003 0.000 0.291 172 G HA3 0.915 4.873 3.960 -0.003 0.000 0.291 172 G C -1.317 173.735 174.900 0.253 0.000 1.334 172 G CA -0.172 45.125 45.100 0.329 0.000 0.843 172 G HN 1.142 nan 8.290 nan 0.000 0.548 173 A N -1.284 121.643 122.820 0.177 0.000 2.475 173 A HA 0.675 4.994 4.320 -0.003 0.000 0.301 173 A C 0.852 178.515 177.584 0.131 0.000 1.059 173 A CA -0.287 51.688 52.037 -0.102 0.000 0.710 173 A CB 1.564 20.266 19.000 -0.497 0.000 1.288 173 A HN 1.047 nan 8.150 nan 0.000 0.408 174 V N 0.989 120.851 119.914 -0.087 0.000 2.261 174 V HA -0.111 4.008 4.120 -0.003 0.000 0.246 174 V C 1.761 177.832 176.094 -0.038 0.000 1.047 174 V CA 2.203 64.492 62.300 -0.019 0.000 1.015 174 V CB -0.440 31.250 31.823 -0.221 0.000 0.642 174 V HN 0.851 nan 8.190 nan 0.000 0.446 175 E N -0.035 120.058 120.200 -0.178 0.000 2.481 175 E HA 0.207 4.555 4.350 -0.003 0.000 0.198 175 E C 0.620 177.183 176.600 -0.061 0.000 1.027 175 E CA 0.548 56.867 56.400 -0.135 0.000 0.900 175 E CB 0.696 30.254 29.700 -0.235 0.000 0.993 175 E HN 0.729 nan 8.360 nan 0.000 0.482 176 S N -1.172 114.508 115.700 -0.032 0.000 2.643 176 S HA 0.340 4.808 4.470 -0.003 0.000 0.270 176 S C -0.917 173.753 174.600 0.115 0.000 1.166 176 S CA -0.972 57.240 58.200 0.020 0.000 0.815 176 S CB 1.100 64.325 63.200 0.043 0.000 1.139 176 S HN 0.059 nan 8.310 nan 0.000 0.472 177 Y N 2.986 123.337 120.300 0.084 0.000 2.497 177 Y HA 0.448 4.997 4.550 -0.002 0.000 0.334 177 Y C -2.330 173.744 175.900 0.289 0.000 1.199 177 Y CA -1.181 57.024 58.100 0.174 0.000 1.425 177 Y CB 0.707 39.295 38.460 0.212 0.000 1.291 177 Y HN 0.481 nan 8.280 nan 0.000 0.562 178 P HA 0.103 nan 4.420 nan 0.000 0.276 178 P C -1.099 176.022 177.300 -0.298 0.000 1.243 178 P CA -0.033 62.499 63.100 -0.946 0.000 0.768 178 P CB 0.872 32.115 31.700 -0.760 0.000 0.856 179 E N 1.131 121.201 120.200 -0.217 0.000 2.392 179 E HA 0.022 4.371 4.350 -0.003 0.000 0.256 179 E C 1.354 177.761 176.600 -0.323 0.000 1.145 179 E CA -0.394 55.928 56.400 -0.130 0.000 0.929 179 E CB 0.520 30.185 29.700 -0.059 0.000 0.998 179 E HN 0.101 nan 8.360 nan 0.000 0.442 180 V N 1.978 121.549 119.914 -0.573 0.000 2.324 180 V HA -0.297 3.821 4.120 -0.003 0.000 0.250 180 V C 0.966 176.676 176.094 -0.640 0.000 1.060 180 V CA 2.324 64.016 62.300 -1.012 0.000 1.042 180 V CB -0.311 30.432 31.823 -1.800 0.000 0.650 180 V HN 0.654 nan 8.190 nan 0.000 0.450 181 D N -0.064 120.069 120.400 -0.446 0.000 2.182 181 D HA -0.150 4.488 4.640 -0.003 0.000 0.201 181 D C 2.120 178.263 176.300 -0.263 0.000 0.986 181 D CA 1.502 55.301 54.000 -0.335 0.000 0.847 181 D CB -0.226 40.440 40.800 -0.222 0.000 0.942 181 D HN 0.418 nan 8.370 nan 0.000 0.467 182 I N 0.711 121.147 120.570 -0.224 0.000 2.163 182 I HA -0.230 3.939 4.170 -0.003 0.000 0.243 182 I C 2.502 178.520 176.117 -0.164 0.000 1.085 182 I CA 0.920 62.125 61.300 -0.158 0.000 1.347 182 I CB -0.950 36.938 38.000 -0.187 0.000 1.044 182 I HN 0.082 nan 8.210 nan 0.000 0.408 183 L N 0.068 121.161 121.223 -0.218 0.000 2.109 183 L HA -0.139 4.200 4.340 -0.003 0.000 0.207 183 L C 2.626 179.391 176.870 -0.176 0.000 1.086 183 L CA 1.073 55.833 54.840 -0.132 0.000 0.760 183 L CB -0.409 41.604 42.059 -0.076 0.000 0.910 183 L HN 0.120 nan 8.230 nan 0.000 0.437 184 I N 0.067 120.397 120.570 -0.400 0.000 2.179 184 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 184 I C 2.164 178.142 176.117 -0.232 0.000 1.088 184 I CA 1.259 62.269 61.300 -0.484 0.000 1.357 184 I CB -0.356 37.217 38.000 -0.712 0.000 1.051 184 I HN 0.258 nan 8.210 nan 0.000 0.409 185 D N 0.112 120.398 120.400 -0.191 0.000 2.123 185 D HA -0.199 4.439 4.640 -0.003 0.000 0.196 185 D C 2.292 178.552 176.300 -0.067 0.000 0.992 185 D CA 1.690 55.624 54.000 -0.110 0.000 0.833 185 D CB -0.296 40.453 40.800 -0.086 0.000 0.954 185 D HN 0.204 nan 8.370 nan 0.000 0.455 186 S N -0.418 115.248 115.700 -0.056 0.000 2.383 186 S HA -0.052 4.417 4.470 -0.003 0.000 0.227 186 S C 2.087 176.687 174.600 0.001 0.000 1.026 186 S CA 0.518 58.707 58.200 -0.018 0.000 0.981 186 S CB -0.178 63.019 63.200 -0.005 0.000 0.818 186 S HN 0.170 nan 8.310 nan 0.000 0.472 187 L N 0.737 121.967 121.223 0.011 0.000 2.109 187 L HA 0.078 4.416 4.340 -0.003 0.000 0.207 187 L C 3.013 179.901 176.870 0.031 0.000 1.086 187 L CA 0.947 55.817 54.840 0.050 0.000 0.760 187 L CB -0.462 41.676 42.059 0.132 0.000 0.910 187 L HN 0.269 nan 8.230 nan 0.000 0.437 188 R N 0.389 120.889 120.500 -0.000 0.000 2.091 188 R HA -0.193 4.145 4.340 -0.003 0.000 0.238 188 R C 1.690 177.987 176.300 -0.005 0.000 1.136 188 R CA 1.921 58.016 56.100 -0.009 0.000 0.959 188 R CB -0.245 30.032 30.300 -0.039 0.000 0.856 188 R HN 0.345 nan 8.270 nan 0.000 0.437 189 D N 0.342 120.737 120.400 -0.009 0.000 2.263 189 D HA -0.131 4.507 4.640 -0.003 0.000 0.208 189 D C 1.234 177.536 176.300 0.003 0.000 0.971 189 D CA 1.124 55.121 54.000 -0.004 0.000 0.867 189 D CB -0.034 40.762 40.800 -0.006 0.000 0.929 189 D HN 0.479 nan 8.370 nan 0.000 0.492 190 E N -0.528 119.679 120.200 0.010 0.000 2.478 190 E HA 0.206 4.554 4.350 -0.003 0.000 0.194 190 E C 1.212 177.820 176.600 0.014 0.000 1.045 190 E CA 0.389 56.797 56.400 0.014 0.000 0.868 190 E CB 0.299 30.012 29.700 0.022 0.000 0.885 190 E HN 0.184 nan 8.360 nan 0.000 0.505 191 G N 1.709 110.516 108.800 0.013 0.000 2.198 191 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.257 191 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.257 191 G C 0.281 175.191 174.900 0.017 0.000 1.042 191 G CA 0.056 45.163 45.100 0.012 0.000 0.791 191 G HN 0.169 nan 8.290 nan 0.000 0.502 192 V N 0.048 119.978 119.914 0.027 0.000 2.655 192 V HA 0.368 4.486 4.120 -0.003 0.000 0.300 192 V C 1.571 177.684 176.094 0.032 0.000 1.044 192 V CA 1.387 63.706 62.300 0.032 0.000 1.095 192 V CB 1.434 33.289 31.823 0.052 0.000 0.952 192 V HN 0.410 nan 8.190 nan 0.000 0.485 193 T N 2.884 117.447 114.554 0.016 0.000 2.990 193 T HA 0.370 4.718 4.350 -0.003 0.000 0.249 193 T C 0.417 175.113 174.700 -0.007 0.000 1.039 193 T CA 0.752 62.856 62.100 0.008 0.000 1.036 193 T CB 0.408 69.278 68.868 0.002 0.000 0.994 193 T HN 0.923 nan 8.240 nan 0.000 0.489 194 G N 0.675 109.457 108.800 -0.030 0.000 2.673 194 G HA2 0.552 4.510 3.960 -0.003 0.000 0.292 194 G HA3 0.552 4.510 3.960 -0.003 0.000 0.292 194 G C -1.654 173.150 174.900 -0.160 0.000 1.450 194 G CA -0.377 44.667 45.100 -0.093 0.000 0.837 194 G HN 0.357 nan 8.290 nan 0.000 0.505 195 V N -1.792 117.950 119.914 -0.287 0.000 3.007 195 V HA 0.743 4.861 4.120 -0.003 0.000 0.311 195 V C -1.011 174.805 176.094 -0.463 0.000 1.120 195 V CA -1.243 60.840 62.300 -0.363 0.000 0.980 195 V CB 2.028 33.514 31.823 -0.561 0.000 1.033 195 V HN 0.843 nan 8.190 nan 0.000 0.429 196 H N 3.081 122.078 119.070 -0.121 0.000 2.476 196 H HA 0.577 5.133 4.556 -0.000 0.000 0.328 196 H C -0.862 174.413 175.328 -0.089 0.000 1.073 196 H CA -0.380 55.680 56.048 0.021 0.000 1.229 196 H CB 2.046 31.836 29.762 0.048 0.000 1.432 196 H HN 0.570 nan 8.280 nan 0.000 0.477 197 L N 4.587 125.858 121.223 0.080 0.000 2.276 197 L HA 0.390 4.729 4.340 -0.003 0.000 0.286 197 L C 0.152 177.052 176.870 0.049 0.000 1.061 197 L CA -0.077 54.761 54.840 -0.003 0.000 0.807 197 L CB 0.645 42.717 42.059 0.021 0.000 1.177 197 L HN 0.426 nan 8.230 nan 0.000 0.429 198 M N 4.444 123.985 119.600 -0.099 0.000 2.518 198 M HA 0.466 4.944 4.480 -0.003 0.000 0.300 198 M C -2.622 173.720 176.300 0.069 0.000 1.175 198 M CA -1.855 53.441 55.300 -0.006 0.000 0.890 198 M CB 2.654 35.200 32.600 -0.090 0.000 1.710 198 M HN 0.185 nan 8.290 nan 0.000 0.453 199 P HA 0.174 nan 4.420 nan 0.000 0.275 199 P C -0.796 176.617 177.300 0.189 0.000 1.227 199 P CA -0.394 62.748 63.100 0.069 0.000 0.781 199 P CB 0.595 32.306 31.700 0.018 0.000 0.906 200 L N 3.966 125.287 121.223 0.163 0.000 2.923 200 L HA 0.396 4.735 4.340 -0.003 0.000 0.231 200 L C -0.588 176.345 176.870 0.106 0.000 1.300 200 L CA 0.418 55.350 54.840 0.153 0.000 1.184 200 L CB -0.943 41.233 42.059 0.194 0.000 1.511 200 L HN 0.330 nan 8.230 nan 0.000 0.448 201 M N -0.248 119.394 119.600 0.069 0.000 2.550 201 M HA 0.229 4.708 4.480 -0.003 0.000 0.292 201 M C 0.270 176.593 176.300 0.038 0.000 1.221 201 M CA -0.750 54.575 55.300 0.041 0.000 0.873 201 M CB 2.252 34.856 32.600 0.008 0.000 1.727 201 M HN 0.082 nan 8.290 nan 0.000 0.459 202 L N 2.221 123.459 121.223 0.024 0.000 2.027 202 L HA 0.061 4.399 4.340 -0.003 0.000 0.206 202 L C 0.396 177.271 176.870 0.009 0.000 1.074 202 L CA 1.549 56.404 54.840 0.025 0.000 0.745 202 L CB 0.214 42.253 42.059 -0.033 0.000 0.898 202 L HN 0.582 nan 8.230 nan 0.000 0.433 203 V N -2.978 116.934 119.914 -0.003 0.000 2.919 203 V HA 0.860 4.978 4.120 -0.003 0.000 0.316 203 V C -0.188 175.912 176.094 0.011 0.000 1.077 203 V CA -0.376 61.928 62.300 0.006 0.000 0.977 203 V CB 1.303 33.129 31.823 0.005 0.000 1.039 203 V HN 0.150 nan 8.190 nan 0.000 0.441 204 A N 2.559 125.382 122.820 0.006 0.000 2.786 204 A HA 0.839 5.157 4.320 -0.003 0.000 0.346 204 A C 0.444 177.992 177.584 -0.060 0.000 1.265 204 A CA 0.089 52.114 52.037 -0.019 0.000 0.858 204 A CB -0.401 18.589 19.000 -0.015 0.000 1.118 204 A HN 1.705 nan 8.150 nan 0.000 0.482 205 G N -0.073 108.699 108.800 -0.047 0.000 2.580 205 G HA2 0.376 4.335 3.960 -0.003 0.000 0.278 205 G HA3 0.376 4.335 3.960 -0.003 0.000 0.278 205 G C 0.129 174.783 174.900 -0.410 0.000 1.212 205 G CA -0.274 44.703 45.100 -0.204 0.000 0.939 205 G HN 0.408 nan 8.290 nan 0.000 0.513 206 D N -1.361 118.429 120.400 -1.016 0.000 2.178 206 D HA -0.119 4.519 4.640 -0.003 0.000 0.201 206 D C 1.872 178.082 176.300 -0.151 0.000 0.980 206 D CA 0.988 54.665 54.000 -0.538 0.000 0.842 206 D CB -0.118 40.364 40.800 -0.529 0.000 0.948 206 D HN 0.546 nan 8.370 nan 0.000 0.472 207 H N 0.200 119.229 119.070 -0.069 0.000 2.363 207 H HA 0.030 4.585 4.556 -0.002 0.000 0.301 207 H C 1.903 177.220 175.328 -0.017 0.000 1.074 207 H CA 1.389 57.451 56.048 0.023 0.000 1.354 207 H CB 0.242 30.073 29.762 0.115 0.000 1.397 207 H HN 0.073 nan 8.280 nan 0.000 0.516 208 A N 1.405 124.229 122.820 0.008 0.000 1.892 208 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 208 A C 2.653 180.145 177.584 -0.152 0.000 1.188 208 A CA 1.720 53.709 52.037 -0.081 0.000 0.631 208 A CB -0.917 18.059 19.000 -0.039 0.000 0.822 208 A HN 0.441 nan 8.150 nan 0.000 0.447 209 I N 0.212 120.700 120.570 -0.136 0.000 2.208 209 I HA -0.308 3.860 4.170 -0.003 0.000 0.245 209 I C 2.444 178.478 176.117 -0.139 0.000 1.097 209 I CA 1.684 62.904 61.300 -0.133 0.000 1.363 209 I CB -0.585 37.334 38.000 -0.136 0.000 1.051 209 I HN 0.574 nan 8.210 nan 0.000 0.413 210 N N 1.398 119.997 118.700 -0.168 0.000 2.025 210 N HA -0.259 4.479 4.740 -0.003 0.000 0.194 210 N C 1.474 176.874 175.510 -0.184 0.000 1.044 210 N CA 2.276 55.221 53.050 -0.176 0.000 0.851 210 N CB -0.320 38.022 38.487 -0.242 0.000 1.036 210 N HN 0.199 nan 8.380 nan 0.000 0.422 211 D N -0.300 119.935 120.400 -0.276 0.000 2.149 211 D HA -0.173 4.466 4.640 -0.003 0.000 0.198 211 D C 1.876 178.075 176.300 -0.168 0.000 0.990 211 D CA 0.968 54.834 54.000 -0.224 0.000 0.839 211 D CB -0.256 40.366 40.800 -0.296 0.000 0.948 211 D HN 0.469 nan 8.370 nan 0.000 0.460 212 M N -0.754 118.731 119.600 -0.191 0.000 2.357 212 M HA 0.059 4.537 4.480 -0.003 0.000 0.266 212 M C 1.301 177.604 176.300 0.005 0.000 1.095 212 M CA 1.122 56.342 55.300 -0.133 0.000 1.156 212 M CB 0.465 32.964 32.600 -0.168 0.000 1.365 212 M HN 0.016 nan 8.290 nan 0.000 0.447 213 A N -1.144 121.657 122.820 -0.032 0.000 2.530 213 A HA 0.252 4.570 4.320 -0.003 0.000 0.214 213 A C 0.922 178.490 177.584 -0.026 0.000 1.352 213 A CA 0.151 52.173 52.037 -0.026 0.000 1.035 213 A CB -0.119 18.846 19.000 -0.059 0.000 1.296 213 A HN 0.463 nan 8.150 nan 0.000 0.563 214 S N -0.216 115.467 115.700 -0.028 0.000 2.633 214 S HA 0.215 4.683 4.470 -0.003 0.000 0.257 214 S C 0.558 175.153 174.600 -0.008 0.000 1.265 214 S CA 0.688 58.872 58.200 -0.027 0.000 0.980 214 S CB 0.668 63.846 63.200 -0.035 0.000 1.017 214 S HN 0.165 nan 8.310 nan 0.000 0.577 215 D N -0.219 120.175 120.400 -0.009 0.000 2.349 215 D HA 0.073 4.712 4.640 -0.003 0.000 0.224 215 D C 0.019 176.322 176.300 0.005 0.000 1.029 215 D CA 0.105 54.103 54.000 -0.002 0.000 0.879 215 D CB -0.305 40.491 40.800 -0.005 0.000 0.906 215 D HN 0.673 nan 8.370 nan 0.000 0.528 216 D N -1.809 118.595 120.400 0.006 0.000 2.389 216 D HA 0.203 4.842 4.640 -0.003 0.000 0.247 216 D C 1.739 178.051 176.300 0.019 0.000 1.128 216 D CA 0.296 54.303 54.000 0.011 0.000 0.884 216 D CB 1.227 42.032 40.800 0.009 0.000 1.194 216 D HN 0.093 nan 8.370 nan 0.000 0.441 217 G N 2.789 111.598 108.800 0.015 0.000 2.462 217 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.220 217 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.220 217 G C 0.904 175.815 174.900 0.019 0.000 1.121 217 G CA 0.429 45.537 45.100 0.013 0.000 0.758 217 G HN 0.610 nan 8.290 nan 0.000 0.559 218 D N 0.394 120.812 120.400 0.029 0.000 2.328 218 D HA 0.068 4.706 4.640 -0.003 0.000 0.226 218 D C 1.561 177.926 176.300 0.108 0.000 1.066 218 D CA 0.267 54.295 54.000 0.047 0.000 0.861 218 D CB 0.316 41.139 40.800 0.038 0.000 0.912 218 D HN 0.389 nan 8.370 nan 0.000 0.521 219 S N -0.517 115.244 115.700 0.101 0.000 2.579 219 S HA -0.024 4.445 4.470 -0.003 0.000 0.275 219 S C 1.135 175.909 174.600 0.289 0.000 1.345 219 S CA -0.601 57.697 58.200 0.162 0.000 1.031 219 S CB 1.123 64.374 63.200 0.085 0.000 0.892 219 S HN 0.097 nan 8.310 nan 0.000 0.529 220 W N 1.897 123.214 121.300 0.029 0.000 2.374 220 W HA 0.044 4.702 4.660 -0.003 0.000 0.288 220 W C 2.475 179.110 176.519 0.192 0.000 1.218 220 W CA 0.728 58.142 57.345 0.115 0.000 1.245 220 W CB -0.659 28.876 29.460 0.126 0.000 1.126 220 W HN 0.847 nan 8.180 nan 0.000 0.545 221 K N -0.355 120.233 120.400 0.313 0.000 2.026 221 K HA -0.189 4.130 4.320 -0.003 0.000 0.208 221 K C 1.907 178.600 176.600 0.154 0.000 1.048 221 K CA 1.505 57.906 56.287 0.190 0.000 0.929 221 K CB -0.315 32.236 32.500 0.085 0.000 0.713 221 K HN -0.063 nan 8.250 nan 0.000 0.439 222 M N 0.853 120.520 119.600 0.110 0.000 2.175 222 M HA -0.101 4.378 4.480 -0.003 0.000 0.264 222 M C 2.023 178.349 176.300 0.043 0.000 1.063 222 M CA 1.429 56.766 55.300 0.062 0.000 1.119 222 M CB -0.835 31.789 32.600 0.039 0.000 1.377 222 M HN 0.172 nan 8.290 nan 0.000 0.415 223 R N -0.861 119.659 120.500 0.035 0.000 2.073 223 R HA -0.119 4.220 4.340 -0.003 0.000 0.234 223 R C 2.214 178.448 176.300 -0.111 0.000 1.134 223 R CA 1.389 57.444 56.100 -0.075 0.000 0.952 223 R CB -0.564 29.634 30.300 -0.170 0.000 0.850 223 R HN 0.243 nan 8.270 nan 0.000 0.433 224 F N 1.646 121.551 119.950 -0.075 0.000 2.134 224 F HA -0.178 4.344 4.527 -0.008 0.000 0.299 224 F C 2.240 178.009 175.800 -0.051 0.000 1.097 224 F CA 1.275 59.233 58.000 -0.069 0.000 1.264 224 F CB -0.294 38.675 39.000 -0.051 0.000 1.001 224 F HN 0.015 nan 8.300 nan 0.000 0.479 225 N N 0.234 119.022 118.700 0.147 0.000 2.166 225 N HA -0.143 4.596 4.740 -0.003 0.000 0.186 225 N C 1.917 177.442 175.510 0.025 0.000 1.019 225 N CA 1.308 54.399 53.050 0.069 0.000 0.856 225 N CB -0.700 37.813 38.487 0.043 0.000 0.993 225 N HN 0.262 nan 8.380 nan 0.000 0.426 226 A N 0.403 123.225 122.820 0.003 0.000 2.067 226 A HA 0.152 4.471 4.320 -0.003 0.000 0.219 226 A C 2.037 179.598 177.584 -0.037 0.000 1.158 226 A CA 1.422 53.445 52.037 -0.022 0.000 0.661 226 A CB -0.383 18.596 19.000 -0.035 0.000 0.801 226 A HN 0.282 nan 8.150 nan 0.000 0.452 227 A N -1.568 121.222 122.820 -0.051 0.000 2.251 227 A HA 0.424 4.742 4.320 -0.003 0.000 0.209 227 A C 1.647 179.218 177.584 -0.022 0.000 1.187 227 A CA 1.038 53.037 52.037 -0.062 0.000 0.823 227 A CB -0.923 18.000 19.000 -0.128 0.000 0.846 227 A HN 1.814 nan 8.150 nan 0.000 0.486 228 G N -0.694 108.106 108.800 0.000 0.000 2.160 228 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 228 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 228 G C -0.027 174.890 174.900 0.029 0.000 1.022 228 G CA 0.355 45.461 45.100 0.009 0.000 0.741 228 G HN 0.565 nan 8.290 nan 0.000 0.508 229 I N 1.108 121.719 120.570 0.068 0.000 2.502 229 I HA 0.258 4.426 4.170 -0.003 0.000 0.276 229 I C -2.289 173.880 176.117 0.086 0.000 1.057 229 I CA -2.338 59.022 61.300 0.101 0.000 1.163 229 I CB 1.856 39.985 38.000 0.216 0.000 1.288 229 I HN -0.158 nan 8.210 nan 0.000 0.479 230 P HA 0.086 nan 4.420 nan 0.000 0.266 230 P C -0.629 176.622 177.300 -0.081 0.000 1.195 230 P CA -0.005 63.083 63.100 -0.019 0.000 0.768 230 P CB 0.774 32.451 31.700 -0.037 0.000 0.838 231 A N 2.558 125.329 122.820 -0.082 0.000 2.330 231 A HA 0.612 4.930 4.320 -0.003 0.000 0.313 231 A C -0.419 177.082 177.584 -0.138 0.000 1.124 231 A CA -0.323 51.621 52.037 -0.155 0.000 0.774 231 A CB 0.702 19.637 19.000 -0.109 0.000 1.198 231 A HN 0.394 nan 8.150 nan 0.000 0.465 232 T N 5.222 119.676 114.554 -0.167 0.000 2.772 232 T HA 0.558 4.907 4.350 -0.003 0.000 0.288 232 T C -2.809 171.830 174.700 -0.102 0.000 0.994 232 T CA -0.956 61.060 62.100 -0.139 0.000 0.951 232 T CB 1.222 70.042 68.868 -0.080 0.000 0.933 232 T HN 0.417 nan 8.240 nan 0.000 0.447 233 P HA 0.351 nan 4.420 nan 0.000 0.280 233 P C -1.198 175.917 177.300 -0.308 0.000 1.244 233 P CA -0.551 62.476 63.100 -0.121 0.000 0.784 233 P CB 0.565 32.198 31.700 -0.111 0.000 0.913 234 W N 3.156 124.438 121.300 -0.029 0.000 2.475 234 W HA 0.300 4.956 4.660 -0.006 0.000 0.320 234 W C -0.491 176.010 176.519 -0.031 0.000 1.022 234 W CA -0.372 56.958 57.345 -0.024 0.000 1.240 234 W CB 1.175 30.619 29.460 -0.027 0.000 1.328 234 W HN 0.106 nan 8.180 nan 0.000 0.439 235 L N 3.541 124.829 121.223 0.108 0.000 3.001 235 L HA 0.258 4.597 4.340 -0.003 0.000 0.234 235 L C 0.342 177.252 176.870 0.066 0.000 1.321 235 L CA -0.199 54.667 54.840 0.044 0.000 1.138 235 L CB -1.421 40.623 42.059 -0.025 0.000 1.503 235 L HN 0.166 nan 8.230 nan 0.000 0.487 236 S N -0.587 115.183 115.700 0.116 0.000 2.565 236 S HA 0.749 5.217 4.470 -0.003 0.000 0.290 236 S C 0.674 175.318 174.600 0.074 0.000 1.150 236 S CA -0.573 57.679 58.200 0.087 0.000 1.058 236 S CB 1.724 64.986 63.200 0.104 0.000 1.032 236 S HN 0.448 nan 8.310 nan 0.000 0.510 237 G N 0.835 109.665 108.800 0.051 0.000 2.537 237 G HA2 0.396 4.355 3.960 -0.003 0.000 0.273 237 G HA3 0.396 4.355 3.960 -0.003 0.000 0.273 237 G C 0.816 175.751 174.900 0.058 0.000 1.189 237 G CA -0.637 44.492 45.100 0.048 0.000 0.881 237 G HN 0.728 nan 8.290 nan 0.000 0.535 238 L N 1.097 122.357 121.223 0.062 0.000 2.127 238 L HA -0.065 4.274 4.340 -0.003 0.000 0.211 238 L C 3.006 179.916 176.870 0.068 0.000 1.089 238 L CA 1.169 56.043 54.840 0.057 0.000 0.757 238 L CB -0.377 41.708 42.059 0.043 0.000 0.899 238 L HN 0.709 nan 8.230 nan 0.000 0.434 239 G N -0.337 108.506 108.800 0.072 0.000 2.501 239 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.220 239 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.220 239 G C 1.336 176.263 174.900 0.045 0.000 1.114 239 G CA 0.456 45.596 45.100 0.067 0.000 0.757 239 G HN 0.472 nan 8.290 nan 0.000 0.559 240 E N -0.219 120.004 120.200 0.037 0.000 2.478 240 E HA 0.013 4.362 4.350 -0.003 0.000 0.194 240 E C 0.437 177.051 176.600 0.023 0.000 1.045 240 E CA -0.366 56.051 56.400 0.028 0.000 0.868 240 E CB 0.214 29.933 29.700 0.032 0.000 0.885 240 E HN 0.219 nan 8.360 nan 0.000 0.505 241 N N 1.405 120.119 118.700 0.023 0.000 2.439 241 N HA 0.062 4.800 4.740 -0.003 0.000 0.249 241 N C -1.908 173.603 175.510 0.002 0.000 1.003 241 N CA -2.206 50.848 53.050 0.007 0.000 0.942 241 N CB 1.278 39.764 38.487 -0.002 0.000 1.115 241 N HN -0.190 nan 8.380 nan 0.000 0.505 242 P HA -0.084 nan 4.420 nan 0.000 0.220 242 P C 0.759 178.048 177.300 -0.019 0.000 1.148 242 P CA 0.906 64.004 63.100 -0.004 0.000 0.803 242 P CB 0.240 31.935 31.700 -0.007 0.000 0.782 243 A N -0.581 122.217 122.820 -0.036 0.000 2.014 243 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 243 A C 2.276 179.798 177.584 -0.103 0.000 1.163 243 A CA 0.810 52.810 52.037 -0.062 0.000 0.652 243 A CB -1.336 17.627 19.000 -0.063 0.000 0.808 243 A HN 0.108 nan 8.150 nan 0.000 0.449 244 I N -0.715 119.796 120.570 -0.097 0.000 2.163 244 I HA -0.253 3.916 4.170 -0.003 0.000 0.240 244 I C 2.654 178.715 176.117 -0.093 0.000 1.081 244 I CA 1.137 62.340 61.300 -0.160 0.000 1.353 244 I CB -0.377 37.551 38.000 -0.120 0.000 1.054 244 I HN 0.293 nan 8.210 nan 0.000 0.407 245 R N 0.866 121.404 120.500 0.063 0.000 2.133 245 R HA -0.223 4.115 4.340 -0.003 0.000 0.247 245 R C 2.328 178.672 176.300 0.073 0.000 1.151 245 R CA 1.700 57.890 56.100 0.150 0.000 0.971 245 R CB -0.596 29.758 30.300 0.090 0.000 0.866 245 R HN 0.412 nan 8.270 nan 0.000 0.447 246 A N 0.870 123.681 122.820 -0.015 0.000 1.968 246 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 246 A C 2.174 179.709 177.584 -0.081 0.000 1.169 246 A CA 0.965 52.982 52.037 -0.034 0.000 0.638 246 A CB -0.307 18.664 19.000 -0.048 0.000 0.812 246 A HN 0.165 nan 8.150 nan 0.000 0.446 247 M N -1.610 117.870 119.600 -0.201 0.000 2.080 247 M HA -0.132 4.346 4.480 -0.003 0.000 0.260 247 M C 1.932 177.966 176.300 -0.444 0.000 1.068 247 M CA 1.628 56.695 55.300 -0.387 0.000 1.109 247 M CB -0.592 31.639 32.600 -0.615 0.000 1.342 247 M HN 0.437 nan 8.290 nan 0.000 0.405 248 F N -0.063 119.736 119.950 -0.251 0.000 2.202 248 F HA -0.162 4.363 4.527 -0.003 0.000 0.301 248 F C 2.385 178.176 175.800 -0.016 0.000 1.082 248 F CA 1.063 58.964 58.000 -0.165 0.000 1.313 248 F CB -1.164 37.779 39.000 -0.096 0.000 1.024 248 F HN -0.120 nan 8.300 nan 0.000 0.495 249 V N -0.414 119.607 119.914 0.178 0.000 2.358 249 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 249 V C 2.530 178.776 176.094 0.254 0.000 1.047 249 V CA 1.651 64.075 62.300 0.206 0.000 1.035 249 V CB -1.228 30.655 31.823 0.099 0.000 0.658 249 V HN 0.339 nan 8.190 nan 0.000 0.452 250 A N -1.198 121.706 122.820 0.140 0.000 1.930 250 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 250 A C 2.025 179.775 177.584 0.277 0.000 1.175 250 A CA 1.640 53.779 52.037 0.171 0.000 0.627 250 A CB -0.836 18.222 19.000 0.097 0.000 0.815 250 A HN 0.703 nan 8.150 nan 0.000 0.443 251 H N -1.376 117.739 119.070 0.075 0.000 2.352 251 H HA -0.148 4.406 4.556 -0.003 0.000 0.299 251 H C 2.105 177.475 175.328 0.069 0.000 1.097 251 H CA 1.276 57.362 56.048 0.063 0.000 1.311 251 H CB -0.035 29.766 29.762 0.065 0.000 1.377 251 H HN 0.438 nan 8.280 nan 0.000 0.504 252 L N 0.792 122.145 121.223 0.218 0.000 2.017 252 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 252 L C 2.154 178.962 176.870 -0.103 0.000 1.073 252 L CA 1.782 56.648 54.840 0.044 0.000 0.745 252 L CB -0.823 41.248 42.059 0.020 0.000 0.894 252 L HN 0.334 nan 8.230 nan 0.000 0.432 253 H N -0.670 118.444 119.070 0.074 0.000 2.423 253 H HA -0.098 4.456 4.556 -0.003 0.000 0.297 253 H C 2.110 177.463 175.328 0.041 0.000 1.075 253 H CA 1.672 57.751 56.048 0.051 0.000 1.342 253 H CB 0.104 29.893 29.762 0.045 0.000 1.395 253 H HN 0.589 nan 8.280 nan 0.000 0.530 254 Q N 0.282 120.149 119.800 0.112 0.000 2.119 254 Q HA -0.030 4.308 4.340 -0.003 0.000 0.201 254 Q C 2.588 178.596 176.000 0.013 0.000 0.972 254 Q CA 0.950 56.783 55.803 0.050 0.000 0.847 254 Q CB 0.023 28.774 28.738 0.022 0.000 0.903 254 Q HN 0.372 nan 8.270 nan 0.000 0.433 255 A N 1.010 123.832 122.820 0.002 0.000 1.902 255 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 255 A C 2.044 179.616 177.584 -0.022 0.000 1.181 255 A CA 1.069 53.100 52.037 -0.010 0.000 0.623 255 A CB -0.622 18.375 19.000 -0.004 0.000 0.818 255 A HN 0.287 nan 8.150 nan 0.000 0.443 256 L N -0.493 120.702 121.223 -0.048 0.000 2.201 256 L HA -0.061 4.277 4.340 -0.003 0.000 0.212 256 L C 0.227 177.094 176.870 -0.004 0.000 1.105 256 L CA 0.499 55.310 54.840 -0.048 0.000 0.775 256 L CB -0.384 41.609 42.059 -0.109 0.000 0.913 256 L HN 0.341 nan 8.230 nan 0.000 0.440 257 N N 0.074 118.783 118.700 0.014 0.000 2.314 257 N HA 0.614 5.352 4.740 -0.003 0.000 0.304 257 N C -0.638 174.883 175.510 0.019 0.000 1.073 257 N CA -0.118 52.947 53.050 0.026 0.000 0.822 257 N CB 2.423 40.937 38.487 0.044 0.000 1.280 257 N HN -0.053 nan 8.380 nan 0.000 0.489 258 M N 0.000 119.610 119.600 0.017 0.000 2.572 258 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 258 M CA 0.000 55.308 55.300 0.014 0.000 0.988 258 M CB 0.000 32.606 32.600 0.010 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411