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 2gr9_1_E DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.284 176.300 -0.027 0.000 0.893 -1 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 -1 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 0 G N 1.595 110.374 108.800 -0.035 0.000 3.393 0 G HA2 0.221 4.179 3.960 -0.003 0.000 0.255 0 G HA3 0.221 4.179 3.960 -0.003 0.000 0.255 0 G C 0.308 175.174 174.900 -0.056 0.000 1.097 0 G CA -0.313 44.765 45.100 -0.037 0.000 0.780 0 G HN -0.014 nan 8.290 nan 0.000 0.540 1 M N 1.625 121.187 119.600 -0.064 0.000 2.243 1 M HA 0.462 4.940 4.480 -0.003 0.000 0.341 1 M C -0.705 175.540 176.300 -0.092 0.000 1.130 1 M CA 0.476 55.722 55.300 -0.090 0.000 1.162 1 M CB 0.887 33.427 32.600 -0.100 0.000 1.497 1 M HN 0.001 nan 8.290 nan 0.000 0.456 2 S N 2.623 118.250 115.700 -0.122 0.000 2.632 2 S HA 0.837 5.306 4.470 -0.003 0.000 0.289 2 S C -1.263 173.277 174.600 -0.099 0.000 1.115 2 S CA -0.816 57.321 58.200 -0.105 0.000 0.889 2 S CB 2.334 65.414 63.200 -0.200 0.000 1.116 2 S HN 0.637 nan 8.310 nan 0.000 0.486 3 V N 0.219 120.135 119.914 0.004 0.000 3.078 3 V HA 0.965 5.084 4.120 -0.003 0.000 0.311 3 V C 0.149 176.334 176.094 0.152 0.000 1.138 3 V CA -0.601 61.701 62.300 0.004 0.000 1.007 3 V CB 2.209 34.013 31.823 -0.033 0.000 1.045 3 V HN 1.060 nan 8.190 nan 0.000 0.432 4 G N 0.548 109.382 108.800 0.057 0.000 2.696 4 G HA2 0.720 4.678 3.960 -0.003 0.000 0.295 4 G HA3 0.720 4.678 3.960 -0.003 0.000 0.295 4 G C -2.062 172.842 174.900 0.008 0.000 1.398 4 G CA -0.429 44.747 45.100 0.126 0.000 0.920 4 G HN 0.314 nan 8.290 nan 0.000 0.492 5 F N 1.358 121.391 119.950 0.138 0.000 2.449 5 F HA 0.416 4.942 4.527 -0.002 0.000 0.342 5 F C 0.388 176.245 175.800 0.095 0.000 1.127 5 F CA -1.030 57.061 58.000 0.152 0.000 0.975 5 F CB 1.984 41.040 39.000 0.093 0.000 1.146 5 F HN 0.092 nan 8.300 nan 0.000 0.444 6 I N 4.060 124.759 120.570 0.215 0.000 2.471 6 I HA 0.301 4.469 4.170 -0.003 0.000 0.294 6 I C 0.715 176.923 176.117 0.153 0.000 1.123 6 I CA 0.359 61.745 61.300 0.144 0.000 1.336 6 I CB -0.746 37.313 38.000 0.099 0.000 1.430 6 I HN 0.726 nan 8.210 nan 0.000 0.533 7 G N 4.555 113.430 108.800 0.125 0.000 2.712 7 G HA2 0.138 4.096 3.960 -0.003 0.000 0.686 7 G HA3 0.138 4.096 3.960 -0.003 0.000 0.686 7 G C -0.147 174.809 174.900 0.094 0.000 1.181 7 G CA -0.354 44.798 45.100 0.087 0.000 0.762 7 G HN 0.853 nan 8.290 nan 0.000 0.641 8 A N 0.687 123.532 122.820 0.042 0.000 3.474 8 A HA 1.169 5.487 4.320 -0.003 0.000 0.159 8 A C 1.923 179.509 177.584 0.004 0.000 1.939 8 A CA 1.402 53.448 52.037 0.014 0.000 1.265 8 A CB -0.318 18.680 19.000 -0.004 0.000 1.818 8 A HN 3.145 nan 8.150 nan 0.000 0.767 9 G N -3.216 105.579 108.800 -0.008 0.000 2.663 9 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.686 9 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.686 9 G C 0.166 175.069 174.900 0.006 0.000 1.288 9 G CA 0.198 45.296 45.100 -0.003 0.000 0.836 9 G HN 0.596 nan 8.290 nan 0.000 0.584 10 Q N -0.522 119.288 119.800 0.017 0.000 1.967 10 Q HA -0.184 4.154 4.340 -0.003 0.000 0.210 10 Q C 2.852 178.854 176.000 0.003 0.000 1.005 10 Q CA 2.061 57.893 55.803 0.048 0.000 0.862 10 Q CB -0.430 28.329 28.738 0.036 0.000 0.939 10 Q HN 0.887 nan 8.270 nan 0.000 0.417 11 L N 0.617 121.821 121.223 -0.031 0.000 2.357 11 L HA -0.183 4.155 4.340 -0.003 0.000 0.220 11 L C 1.914 178.658 176.870 -0.210 0.000 1.123 11 L CA 1.881 56.672 54.840 -0.082 0.000 0.782 11 L CB -0.876 41.172 42.059 -0.018 0.000 0.910 11 L HN 0.230 nan 8.230 nan 0.000 0.442 12 A N -0.959 121.730 122.820 -0.218 0.000 1.831 12 A HA -0.183 4.136 4.320 -0.003 0.000 0.213 12 A C 2.154 179.405 177.584 -0.556 0.000 1.223 12 A CA 1.243 52.975 52.037 -0.507 0.000 0.604 12 A CB -1.225 17.629 19.000 -0.243 0.000 0.878 12 A HN 0.436 nan 8.150 nan 0.000 0.450 13 F N 1.532 121.272 119.950 -0.351 0.000 2.120 13 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 13 F C 2.390 178.033 175.800 -0.262 0.000 1.095 13 F CA 1.206 59.048 58.000 -0.263 0.000 1.249 13 F CB -0.742 38.160 39.000 -0.163 0.000 0.995 13 F HN 0.290 nan 8.300 nan 0.000 0.480 14 A N 1.181 123.686 122.820 -0.525 0.000 1.852 14 A HA -0.250 4.069 4.320 -0.003 0.000 0.217 14 A C 2.280 179.488 177.584 -0.626 0.000 1.215 14 A CA 2.563 54.261 52.037 -0.564 0.000 0.641 14 A CB -1.474 17.353 19.000 -0.288 0.000 0.838 14 A HN 0.499 nan 8.150 nan 0.000 0.450 15 L N -0.695 120.175 121.223 -0.588 0.000 2.131 15 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 15 L C 3.025 179.587 176.870 -0.513 0.000 1.092 15 L CA 1.035 55.450 54.840 -0.707 0.000 0.759 15 L CB -0.621 41.089 42.059 -0.583 0.000 0.903 15 L HN 0.475 nan 8.230 nan 0.000 0.435 16 A N 0.377 122.899 122.820 -0.497 0.000 1.865 16 A HA -0.293 4.026 4.320 -0.003 0.000 0.217 16 A C 2.439 179.900 177.584 -0.204 0.000 1.191 16 A CA 2.300 54.188 52.037 -0.248 0.000 0.623 16 A CB -0.506 18.328 19.000 -0.277 0.000 0.826 16 A HN 0.383 nan 8.150 nan 0.000 0.444 17 K N -0.845 119.283 120.400 -0.454 0.000 2.025 17 K HA -0.043 4.275 4.320 -0.003 0.000 0.207 17 K C 2.088 178.544 176.600 -0.241 0.000 1.049 17 K CA 1.342 57.419 56.287 -0.349 0.000 0.933 17 K CB -0.665 31.502 32.500 -0.555 0.000 0.714 17 K HN 0.349 nan 8.250 nan 0.000 0.438 18 G N 1.046 109.640 108.800 -0.343 0.000 2.679 18 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 18 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 18 G C 1.345 176.165 174.900 -0.133 0.000 1.267 18 G CA 1.328 46.257 45.100 -0.285 0.000 0.799 18 G HN 0.377 nan 8.290 nan 0.000 0.606 19 F N 1.587 121.488 119.950 -0.083 0.000 2.082 19 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 19 F C 3.329 179.114 175.800 -0.024 0.000 1.091 19 F CA 1.916 59.899 58.000 -0.028 0.000 1.230 19 F CB -0.547 38.459 39.000 0.010 0.000 0.983 19 F HN 0.348 nan 8.300 nan 0.000 0.485 20 T N -2.057 112.591 114.554 0.157 0.000 2.732 20 T HA -0.046 4.302 4.350 -0.003 0.000 0.261 20 T C 2.031 176.751 174.700 0.032 0.000 1.040 20 T CA 0.840 62.984 62.100 0.073 0.000 1.145 20 T CB -0.877 68.015 68.868 0.039 0.000 0.866 20 T HN 0.229 nan 8.240 nan 0.000 0.427 21 A N 2.012 124.832 122.820 0.001 0.000 1.940 21 A HA 0.340 4.658 4.320 -0.003 0.000 0.219 21 A C 2.660 180.246 177.584 0.004 0.000 1.176 21 A CA 1.747 53.778 52.037 -0.010 0.000 0.631 21 A CB -1.317 17.660 19.000 -0.039 0.000 0.814 21 A HN 0.844 nan 8.150 nan 0.000 0.446 22 A N -1.379 121.451 122.820 0.016 0.000 2.239 22 A HA 0.374 4.693 4.320 -0.003 0.000 0.209 22 A C 1.761 179.372 177.584 0.044 0.000 1.171 22 A CA 1.200 53.256 52.037 0.032 0.000 0.768 22 A CB -1.232 17.798 19.000 0.050 0.000 0.790 22 A HN 1.953 nan 8.150 nan 0.000 0.478 23 G N -1.399 107.426 108.800 0.041 0.000 2.246 23 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.273 23 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.273 23 G C 0.691 175.617 174.900 0.043 0.000 1.055 23 G CA 0.435 45.555 45.100 0.033 0.000 0.851 23 G HN 0.696 nan 8.290 nan 0.000 0.500 24 V N -0.375 119.581 119.914 0.071 0.000 2.446 24 V HA 0.388 4.506 4.120 -0.003 0.000 0.244 24 V C 1.317 177.429 176.094 0.030 0.000 1.039 24 V CA 2.109 64.448 62.300 0.065 0.000 1.045 24 V CB -0.346 31.548 31.823 0.119 0.000 0.681 24 V HN 1.087 nan 8.190 nan 0.000 0.459 25 L N -3.008 118.236 121.223 0.035 0.000 2.612 25 L HA 0.888 5.227 4.340 -0.003 0.000 0.256 25 L C -0.530 176.349 176.870 0.015 0.000 0.949 25 L CA -1.078 53.774 54.840 0.020 0.000 0.867 25 L CB 1.574 43.639 42.059 0.010 0.000 1.417 25 L HN -0.057 nan 8.230 nan 0.000 0.414 26 A N 1.266 124.073 122.820 -0.021 0.000 2.555 26 A HA 0.503 4.821 4.320 -0.003 0.000 0.233 26 A C 1.390 178.942 177.584 -0.054 0.000 1.060 26 A CA 0.589 52.540 52.037 -0.144 0.000 0.759 26 A CB 0.562 19.297 19.000 -0.443 0.000 0.995 26 A HN 1.362 nan 8.150 nan 0.000 0.506 27 A N 0.726 123.497 122.820 -0.081 0.000 1.969 27 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 27 A C 1.671 179.328 177.584 0.123 0.000 1.169 27 A CA 1.701 53.756 52.037 0.030 0.000 0.635 27 A CB -1.133 17.878 19.000 0.018 0.000 0.810 27 A HN 1.141 nan 8.150 nan 0.000 0.445 28 H N -2.067 117.044 119.070 0.067 0.000 2.563 28 H HA 0.209 4.763 4.556 -0.003 0.000 0.272 28 H C 1.116 176.511 175.328 0.111 0.000 1.005 28 H CA 0.874 56.965 56.048 0.073 0.000 1.171 28 H CB -0.060 29.736 29.762 0.058 0.000 1.351 28 H HN 0.383 nan 8.280 nan 0.000 0.602 29 K N 1.409 122.081 120.400 0.453 0.000 2.699 29 K HA 0.310 4.628 4.320 -0.003 0.000 0.210 29 K C -1.062 175.724 176.600 0.310 0.000 1.076 29 K CA -0.212 56.284 56.287 0.348 0.000 1.109 29 K CB 0.395 33.058 32.500 0.270 0.000 0.862 29 K HN 0.297 nan 8.250 nan 0.000 0.470 30 I N 0.983 121.720 120.570 0.279 0.000 2.607 30 I HA 0.340 4.508 4.170 -0.003 0.000 0.290 30 I C -0.748 175.426 176.117 0.095 0.000 1.129 30 I CA -0.746 60.702 61.300 0.245 0.000 1.042 30 I CB 2.168 40.308 38.000 0.234 0.000 1.242 30 I HN -0.060 nan 8.210 nan 0.000 0.421 31 M N 4.735 124.337 119.600 0.004 0.000 2.321 31 M HA 0.701 5.179 4.480 -0.003 0.000 0.315 31 M C -0.731 175.608 176.300 0.065 0.000 1.052 31 M CA -0.571 54.650 55.300 -0.131 0.000 0.936 31 M CB 2.324 34.623 32.600 -0.502 0.000 1.639 31 M HN 0.703 nan 8.290 nan 0.000 0.433 32 A N 2.268 125.128 122.820 0.067 0.000 2.342 32 A HA 0.737 5.056 4.320 -0.003 0.000 0.323 32 A C -0.410 177.210 177.584 0.059 0.000 1.125 32 A CA -0.611 51.498 52.037 0.120 0.000 0.785 32 A CB 1.011 20.066 19.000 0.091 0.000 1.221 32 A HN 0.739 nan 8.150 nan 0.000 0.463 33 S N 1.237 116.981 115.700 0.074 0.000 2.505 33 S HA 0.242 4.710 4.470 -0.003 0.000 0.276 33 S C 0.619 175.227 174.600 0.012 0.000 1.274 33 S CA -0.089 58.134 58.200 0.038 0.000 1.053 33 S CB 1.017 64.251 63.200 0.056 0.000 0.919 33 S HN 0.777 nan 8.310 nan 0.000 0.490 34 S N 4.658 120.343 115.700 -0.025 0.000 3.363 34 S HA 0.232 4.701 4.470 -0.003 0.000 0.267 34 S C -1.209 173.359 174.600 -0.054 0.000 1.288 34 S CA -1.708 56.467 58.200 -0.041 0.000 0.948 34 S CB 0.066 63.231 63.200 -0.059 0.000 1.397 34 S HN 0.531 nan 8.310 nan 0.000 0.493 35 P HA 0.097 nan 4.420 nan 0.000 0.237 35 P C 0.208 177.486 177.300 -0.036 0.000 1.178 35 P CA 0.685 63.766 63.100 -0.032 0.000 0.766 35 P CB 0.306 31.994 31.700 -0.019 0.000 0.876 36 D N -1.463 118.915 120.400 -0.038 0.000 4.734 36 D HA 0.304 4.942 4.640 -0.003 0.000 0.324 36 D C -1.137 175.140 176.300 -0.038 0.000 1.750 36 D CA -0.184 53.795 54.000 -0.036 0.000 0.980 36 D CB 0.352 41.134 40.800 -0.030 0.000 1.512 36 D HN -0.219 nan 8.370 nan 0.000 0.685 37 M N 2.280 121.859 119.600 -0.035 0.000 2.450 37 M HA 0.282 4.761 4.480 -0.003 0.000 0.194 37 M C -2.468 173.808 176.300 -0.040 0.000 1.021 37 M CA -0.307 54.971 55.300 -0.037 0.000 0.915 37 M CB 0.738 33.318 32.600 -0.034 0.000 2.919 37 M HN 0.018 nan 8.290 nan 0.000 0.374 38 D N 3.455 123.828 120.400 -0.046 0.000 2.233 38 D HA 0.385 5.023 4.640 -0.003 0.000 0.240 38 D C 1.398 177.654 176.300 -0.072 0.000 1.074 38 D CA -0.260 53.707 54.000 -0.055 0.000 0.838 38 D CB 1.599 42.366 40.800 -0.055 0.000 1.124 38 D HN 0.800 nan 8.370 nan 0.000 0.475 39 L N 0.188 121.367 121.223 -0.074 0.000 2.313 39 L HA 0.157 4.496 4.340 -0.003 0.000 0.214 39 L C 1.778 178.573 176.870 -0.126 0.000 1.119 39 L CA 0.552 55.337 54.840 -0.092 0.000 0.809 39 L CB -0.232 41.781 42.059 -0.077 0.000 0.933 39 L HN 0.232 nan 8.230 nan 0.000 0.449 40 A N -0.252 122.503 122.820 -0.108 0.000 2.248 40 A HA 0.126 4.445 4.320 -0.003 0.000 0.210 40 A C 1.385 178.877 177.584 -0.153 0.000 1.174 40 A CA 1.639 53.605 52.037 -0.119 0.000 0.750 40 A CB -0.502 18.451 19.000 -0.078 0.000 0.780 40 A HN 0.686 nan 8.150 nan 0.000 0.478 41 T N -3.365 111.094 114.554 -0.158 0.000 3.449 41 T HA 0.004 4.352 4.350 -0.003 0.000 0.097 41 T C 1.353 175.972 174.700 -0.135 0.000 0.614 41 T CA 0.363 62.366 62.100 -0.162 0.000 0.642 41 T CB -0.757 68.065 68.868 -0.076 0.000 0.882 41 T HN -0.005 nan 8.240 nan 0.000 0.214 42 V N 2.502 122.369 119.914 -0.077 0.000 2.265 42 V HA -0.317 3.801 4.120 -0.003 0.000 0.260 42 V C 2.545 178.601 176.094 -0.063 0.000 1.084 42 V CA 2.847 65.115 62.300 -0.054 0.000 1.086 42 V CB -1.548 30.248 31.823 -0.045 0.000 0.704 42 V HN 0.646 nan 8.190 nan 0.000 0.457 43 S N -0.106 115.546 115.700 -0.080 0.000 2.365 43 S HA -0.285 4.184 4.470 -0.003 0.000 0.221 43 S C 2.222 176.769 174.600 -0.090 0.000 1.037 43 S CA 1.913 60.067 58.200 -0.077 0.000 1.060 43 S CB -0.860 62.290 63.200 -0.085 0.000 0.974 43 S HN 0.805 nan 8.310 nan 0.000 0.427 44 A N 1.356 124.080 122.820 -0.159 0.000 1.927 44 A HA -0.152 4.167 4.320 -0.003 0.000 0.220 44 A C 2.105 179.649 177.584 -0.066 0.000 1.185 44 A CA 1.663 53.582 52.037 -0.197 0.000 0.639 44 A CB -1.002 17.691 19.000 -0.512 0.000 0.820 44 A HN 0.488 nan 8.150 nan 0.000 0.451 45 L N -1.455 119.749 121.223 -0.031 0.000 2.349 45 L HA -0.210 4.128 4.340 -0.003 0.000 0.220 45 L C 2.823 179.715 176.870 0.036 0.000 1.130 45 L CA 1.097 55.970 54.840 0.055 0.000 0.791 45 L CB -0.386 41.696 42.059 0.039 0.000 0.918 45 L HN 0.413 nan 8.230 nan 0.000 0.444 46 R N 0.083 120.587 120.500 0.007 0.000 2.048 46 R HA -0.049 4.290 4.340 -0.003 0.000 0.224 46 R C 2.068 178.379 176.300 0.018 0.000 1.163 46 R CA 0.791 56.897 56.100 0.011 0.000 0.956 46 R CB -0.131 30.166 30.300 -0.005 0.000 0.849 46 R HN 0.227 nan 8.270 nan 0.000 0.435 47 K N 0.635 121.038 120.400 0.006 0.000 2.520 47 K HA -0.129 4.189 4.320 -0.003 0.000 0.197 47 K C 1.290 177.907 176.600 0.028 0.000 1.044 47 K CA 0.770 57.063 56.287 0.011 0.000 0.938 47 K CB -0.055 32.443 32.500 -0.004 0.000 0.767 47 K HN 0.228 nan 8.250 nan 0.000 0.481 48 M N 0.366 119.994 119.600 0.045 0.000 3.109 48 M HA 0.106 4.585 4.480 -0.003 0.000 0.274 48 M C 0.172 176.506 176.300 0.057 0.000 1.171 48 M CA 0.002 55.340 55.300 0.063 0.000 0.856 48 M CB 0.026 32.695 32.600 0.115 0.000 1.335 48 M HN 0.278 nan 8.290 nan 0.000 0.531 49 G N 1.254 110.084 108.800 0.049 0.000 2.634 49 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.309 49 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.309 49 G C -0.045 174.900 174.900 0.075 0.000 1.265 49 G CA -0.047 45.092 45.100 0.065 0.000 0.998 49 G HN 1.002 nan 8.290 nan 0.000 0.551 50 V N -0.222 119.751 119.914 0.097 0.000 3.708 50 V HA -0.186 3.932 4.120 -0.003 0.000 0.505 50 V C 0.946 177.074 176.094 0.057 0.000 0.682 50 V CA 1.832 64.186 62.300 0.089 0.000 2.034 50 V CB -0.849 31.022 31.823 0.079 0.000 2.447 50 V HN 0.982 nan 8.190 nan 0.000 0.509 51 K N 5.532 125.953 120.400 0.035 0.000 2.319 51 K HA 0.592 4.910 4.320 -0.003 0.000 0.265 51 K C -0.186 176.403 176.600 -0.018 0.000 1.000 51 K CA -0.317 55.967 56.287 -0.005 0.000 0.943 51 K CB 0.666 33.132 32.500 -0.056 0.000 0.950 51 K HN 0.545 nan 8.250 nan 0.000 0.485 52 L N 2.374 123.588 121.223 -0.015 0.000 2.415 52 L HA 0.262 4.600 4.340 -0.003 0.000 0.268 52 L C -0.805 176.051 176.870 -0.023 0.000 0.984 52 L CA -0.579 54.252 54.840 -0.016 0.000 0.853 52 L CB 1.958 44.010 42.059 -0.012 0.000 1.215 52 L HN 0.623 nan 8.230 nan 0.000 0.419 53 T N 3.272 117.810 114.554 -0.026 0.000 2.770 53 T HA 0.273 4.622 4.350 -0.003 0.000 0.283 53 T C -1.736 172.916 174.700 -0.079 0.000 0.988 53 T CA -1.208 60.878 62.100 -0.024 0.000 0.957 53 T CB 1.881 70.763 68.868 0.023 0.000 0.930 53 T HN 0.374 nan 8.240 nan 0.000 0.443 54 P HA -0.093 nan 4.420 nan 0.000 0.236 54 P C -0.103 176.964 177.300 -0.388 0.000 1.172 54 P CA 0.603 63.520 63.100 -0.305 0.000 0.759 54 P CB 0.152 31.613 31.700 -0.397 0.000 0.843 55 H N 0.632 119.712 119.070 0.017 0.000 2.541 55 H HA 0.217 4.772 4.556 -0.002 0.000 0.316 55 H C 1.230 176.574 175.328 0.026 0.000 1.043 55 H CA -0.548 55.513 56.048 0.022 0.000 1.232 55 H CB 0.636 30.410 29.762 0.021 0.000 1.406 55 H HN 0.031 nan 8.280 nan 0.000 0.469 56 N N 2.393 121.177 118.700 0.141 0.000 2.585 56 N HA -0.121 4.618 4.740 -0.003 0.000 0.188 56 N C 1.460 177.027 175.510 0.095 0.000 1.102 56 N CA 0.573 53.682 53.050 0.099 0.000 0.920 56 N CB 0.525 39.063 38.487 0.084 0.000 0.963 56 N HN 0.551 nan 8.380 nan 0.000 0.447 57 K N 1.154 121.620 120.400 0.110 0.000 2.078 57 K HA -0.009 4.310 4.320 -0.003 0.000 0.203 57 K C 1.698 178.350 176.600 0.087 0.000 1.043 57 K CA 0.570 56.903 56.287 0.077 0.000 0.960 57 K CB -0.725 31.801 32.500 0.044 0.000 0.761 57 K HN 0.123 nan 8.250 nan 0.000 0.448 58 E N 1.006 121.266 120.200 0.100 0.000 2.171 58 E HA -0.155 4.194 4.350 -0.003 0.000 0.197 58 E C 1.492 178.154 176.600 0.103 0.000 0.997 58 E CA 1.679 58.136 56.400 0.095 0.000 0.810 58 E CB 0.028 29.788 29.700 0.100 0.000 0.738 58 E HN 0.343 nan 8.360 nan 0.000 0.467 59 T N 0.027 114.632 114.554 0.085 0.000 2.588 59 T HA -0.156 4.193 4.350 -0.003 0.000 0.261 59 T C 1.928 176.704 174.700 0.127 0.000 1.069 59 T CA 1.635 63.779 62.100 0.073 0.000 1.172 59 T CB -0.370 68.537 68.868 0.066 0.000 0.863 59 T HN 0.020 nan 8.240 nan 0.000 0.408 60 V N 1.862 121.847 119.914 0.118 0.000 2.278 60 V HA -0.311 3.808 4.120 -0.003 0.000 0.251 60 V C 2.652 178.907 176.094 0.268 0.000 1.062 60 V CA 1.929 64.335 62.300 0.176 0.000 1.038 60 V CB -0.893 31.034 31.823 0.173 0.000 0.646 60 V HN 0.535 nan 8.190 nan 0.000 0.447 61 Q N -0.807 119.109 119.800 0.192 0.000 2.030 61 Q HA -0.268 4.070 4.340 -0.003 0.000 0.204 61 Q C 2.396 178.493 176.000 0.161 0.000 0.986 61 Q CA 1.980 57.883 55.803 0.166 0.000 0.843 61 Q CB -0.463 28.338 28.738 0.106 0.000 0.904 61 Q HN 0.787 nan 8.270 nan 0.000 0.420 62 H N 0.932 120.030 119.070 0.047 0.000 2.456 62 H HA -0.031 4.524 4.556 -0.002 0.000 0.296 62 H C 0.255 175.569 175.328 -0.024 0.000 1.079 62 H CA 1.290 57.348 56.048 0.017 0.000 1.322 62 H CB 0.160 29.936 29.762 0.023 0.000 1.388 62 H HN 0.164 nan 8.280 nan 0.000 0.538 63 S N -0.141 115.598 115.700 0.064 0.000 2.554 63 S HA 0.177 4.645 4.470 -0.003 0.000 0.278 63 S C 0.112 174.495 174.600 -0.362 0.000 1.242 63 S CA -0.492 57.638 58.200 -0.116 0.000 1.051 63 S CB 1.941 65.078 63.200 -0.106 0.000 0.986 63 S HN 0.167 nan 8.310 nan 0.000 0.502 64 D N 1.101 121.315 120.400 -0.309 0.000 2.338 64 D HA 0.153 4.792 4.640 -0.003 0.000 0.224 64 D C -0.274 175.807 176.300 -0.366 0.000 0.967 64 D CA 0.505 54.327 54.000 -0.295 0.000 0.896 64 D CB 0.244 40.932 40.800 -0.185 0.000 1.028 64 D HN 0.412 nan 8.370 nan 0.000 0.493 65 V N 1.949 121.653 119.914 -0.350 0.000 2.334 65 V HA 0.328 4.446 4.120 -0.003 0.000 0.281 65 V C -0.931 174.870 176.094 -0.488 0.000 1.016 65 V CA -0.784 61.259 62.300 -0.429 0.000 0.832 65 V CB 1.639 33.202 31.823 -0.432 0.000 0.999 65 V HN 0.032 nan 8.190 nan 0.000 0.439 66 L N 6.314 127.239 121.223 -0.498 0.000 2.265 66 L HA 0.612 4.951 4.340 -0.003 0.000 0.289 66 L C -0.734 175.874 176.870 -0.438 0.000 1.033 66 L CA 0.189 54.797 54.840 -0.385 0.000 0.814 66 L CB 0.699 42.608 42.059 -0.251 0.000 1.203 66 L HN 0.429 nan 8.230 nan 0.000 0.423 67 F N 5.462 125.187 119.950 -0.375 0.000 2.404 67 F HA 0.386 4.912 4.527 -0.002 0.000 0.345 67 F C 0.083 175.827 175.800 -0.093 0.000 1.110 67 F CA -0.288 57.529 58.000 -0.306 0.000 1.130 67 F CB 0.970 39.567 39.000 -0.672 0.000 1.129 67 F HN 0.238 nan 8.300 nan 0.000 0.500 68 L N 4.470 125.784 121.223 0.153 0.000 2.287 68 L HA 0.527 4.865 4.340 -0.003 0.000 0.280 68 L C -0.151 176.824 176.870 0.176 0.000 1.055 68 L CA -0.507 54.413 54.840 0.132 0.000 0.863 68 L CB 0.730 42.831 42.059 0.070 0.000 1.245 68 L HN 0.724 nan 8.230 nan 0.000 0.432 69 A N 3.942 126.883 122.820 0.201 0.000 2.842 69 A HA 0.601 4.919 4.320 -0.003 0.000 0.339 69 A C 0.095 177.745 177.584 0.109 0.000 1.177 69 A CA -0.242 51.898 52.037 0.171 0.000 0.797 69 A CB 0.520 19.660 19.000 0.232 0.000 1.094 69 A HN 0.429 nan 8.150 nan 0.000 0.474 70 V N 0.534 120.490 119.914 0.071 0.000 3.265 70 V HA 0.264 4.383 4.120 -0.003 0.000 0.346 70 V C -0.227 175.876 176.094 0.015 0.000 1.447 70 V CA -0.251 62.072 62.300 0.037 0.000 1.179 70 V CB -1.240 30.599 31.823 0.026 0.000 1.103 70 V HN 0.872 nan 8.190 nan 0.000 0.530 71 K N -0.699 119.712 120.400 0.019 0.000 6.995 71 K HA -0.138 4.181 4.320 -0.003 0.000 0.597 71 K C -2.551 174.035 176.600 -0.024 0.000 2.558 71 K CA 0.214 56.502 56.287 0.002 0.000 2.005 71 K CB -0.792 31.721 32.500 0.022 0.000 2.517 71 K HN 0.056 nan 8.250 nan 0.000 0.266 72 P HA -0.157 nan 4.420 nan 0.000 0.216 72 P C 0.280 177.503 177.300 -0.128 0.000 1.150 72 P CA 1.138 64.145 63.100 -0.154 0.000 0.837 72 P CB 0.057 31.585 31.700 -0.288 0.000 0.786 73 H N -1.129 117.957 119.070 0.027 0.000 2.933 73 H HA 0.130 4.684 4.556 -0.002 0.000 0.306 73 H C 0.993 176.308 175.328 -0.023 0.000 1.142 73 H CA 0.582 56.648 56.048 0.031 0.000 1.193 73 H CB -0.233 29.536 29.762 0.011 0.000 1.330 73 H HN 0.182 nan 8.280 nan 0.000 0.585 74 I N -1.031 119.578 120.570 0.065 0.000 5.119 74 I HA -0.143 4.026 4.170 -0.003 0.000 0.327 74 I C 1.925 178.113 176.117 0.119 0.000 1.185 74 I CA -0.047 61.219 61.300 -0.058 0.000 1.452 74 I CB -0.135 37.788 38.000 -0.128 0.000 1.617 74 I HN 0.038 nan 8.210 nan 0.000 0.531 75 I N 2.583 123.212 120.570 0.099 0.000 2.227 75 I HA -0.246 3.923 4.170 -0.003 0.000 0.250 75 I C -0.312 175.904 176.117 0.166 0.000 1.087 75 I CA 2.355 63.720 61.300 0.108 0.000 1.352 75 I CB -2.298 35.744 38.000 0.070 0.000 1.043 75 I HN 0.148 nan 8.210 nan 0.000 0.425 76 P HA -0.164 nan 4.420 nan 0.000 0.211 76 P C 1.841 179.290 177.300 0.248 0.000 1.179 76 P CA 1.449 64.682 63.100 0.222 0.000 0.910 76 P CB -0.145 31.703 31.700 0.246 0.000 0.785 77 F N -0.355 119.624 119.950 0.048 0.000 2.005 77 F HA -0.251 4.275 4.527 -0.002 0.000 0.297 77 F C 2.446 178.266 175.800 0.034 0.000 1.175 77 F CA 1.179 59.206 58.000 0.045 0.000 1.192 77 F CB -1.923 37.104 39.000 0.045 0.000 0.953 77 F HN -0.179 nan 8.300 nan 0.000 0.504 78 I N 0.370 121.105 120.570 0.274 0.000 2.322 78 I HA -0.397 3.771 4.170 -0.003 0.000 0.235 78 I C 2.526 178.683 176.117 0.067 0.000 0.967 78 I CA 1.903 63.283 61.300 0.134 0.000 1.260 78 I CB -1.947 36.111 38.000 0.096 0.000 0.968 78 I HN 0.263 nan 8.210 nan 0.000 0.398 79 L N 0.309 121.565 121.223 0.055 0.000 1.978 79 L HA -0.237 4.101 4.340 -0.003 0.000 0.218 79 L C 1.155 177.971 176.870 -0.090 0.000 1.075 79 L CA 1.660 56.487 54.840 -0.022 0.000 0.767 79 L CB -0.818 41.256 42.059 0.024 0.000 0.890 79 L HN 0.298 nan 8.230 nan 0.000 0.434 80 D N 0.636 121.047 120.400 0.019 0.000 2.982 80 D HA 0.005 4.644 4.640 -0.003 0.000 0.238 80 D C 0.695 177.019 176.300 0.039 0.000 1.168 80 D CA 0.527 54.566 54.000 0.065 0.000 0.947 80 D CB 0.186 41.056 40.800 0.115 0.000 1.147 80 D HN 0.559 nan 8.370 nan 0.000 0.450 81 E N -0.885 119.293 120.200 -0.037 0.000 2.461 81 E HA 0.050 4.398 4.350 -0.003 0.000 0.185 81 E C 1.116 177.682 176.600 -0.056 0.000 0.942 81 E CA -0.134 56.265 56.400 -0.002 0.000 1.434 81 E CB 0.934 30.665 29.700 0.052 0.000 1.899 81 E HN 0.039 nan 8.360 nan 0.000 0.862 82 I N -0.211 120.268 120.570 -0.151 0.000 4.530 82 I HA 0.152 4.320 4.170 -0.003 0.000 0.318 82 I C 2.243 178.160 176.117 -0.334 0.000 1.257 82 I CA 1.017 62.220 61.300 -0.161 0.000 1.301 82 I CB -0.879 37.071 38.000 -0.083 0.000 1.297 82 I HN 0.120 nan 8.210 nan 0.000 0.451 83 G N 1.925 110.333 108.800 -0.654 0.000 2.596 83 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.223 83 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.223 83 G C 1.666 176.078 174.900 -0.813 0.000 1.120 83 G CA 1.467 45.886 45.100 -1.135 0.000 0.752 83 G HN 0.467 nan 8.290 nan 0.000 0.596 84 A N 0.351 122.850 122.820 -0.535 0.000 2.014 84 A HA 0.061 4.380 4.320 -0.003 0.000 0.218 84 A C 1.997 179.545 177.584 -0.060 0.000 1.163 84 A CA 1.789 53.821 52.037 -0.008 0.000 0.652 84 A CB -0.064 19.006 19.000 0.116 0.000 0.808 84 A HN 0.345 nan 8.150 nan 0.000 0.449 85 D N -0.340 119.986 120.400 -0.124 0.000 2.327 85 D HA 0.122 4.760 4.640 -0.003 0.000 0.205 85 D C 0.504 176.675 176.300 -0.215 0.000 0.989 85 D CA 0.056 53.988 54.000 -0.114 0.000 0.873 85 D CB 0.024 40.787 40.800 -0.062 0.000 0.955 85 D HN 0.405 nan 8.370 nan 0.000 0.515 86 I N 2.455 122.886 120.570 -0.232 0.000 2.752 86 I HA -0.103 4.065 4.170 -0.003 0.000 0.289 86 I C 0.415 176.320 176.117 -0.354 0.000 1.197 86 I CA 0.776 61.883 61.300 -0.322 0.000 1.432 86 I CB 0.216 38.117 38.000 -0.165 0.000 1.359 86 I HN -0.023 nan 8.210 nan 0.000 0.571 87 E N 5.506 125.373 120.200 -0.555 0.000 2.528 87 E HA 0.222 4.570 4.350 -0.003 0.000 0.277 87 E C -0.690 175.804 176.600 -0.178 0.000 0.980 87 E CA -0.678 55.541 56.400 -0.301 0.000 0.796 87 E CB 1.017 30.561 29.700 -0.260 0.000 1.427 87 E HN 0.636 nan 8.360 nan 0.000 0.394 88 D N 2.677 123.019 120.400 -0.097 0.000 4.505 88 D HA -0.430 4.208 4.640 -0.003 0.000 0.264 88 D C 1.721 178.015 176.300 -0.009 0.000 0.938 88 D CA 3.041 57.013 54.000 -0.046 0.000 1.984 88 D CB -0.891 39.884 40.800 -0.043 0.000 1.129 88 D HN 0.726 nan 8.370 nan 0.000 0.446 89 R N 2.193 122.701 120.500 0.012 0.000 2.083 89 R HA -0.137 4.201 4.340 -0.003 0.000 0.237 89 R C 1.068 177.421 176.300 0.087 0.000 1.137 89 R CA 1.423 57.550 56.100 0.045 0.000 0.951 89 R CB -0.935 29.399 30.300 0.056 0.000 0.851 89 R HN 0.379 nan 8.270 nan 0.000 0.434 90 H N 0.651 119.677 119.070 -0.074 0.000 3.169 90 H HA -0.015 4.540 4.556 -0.003 0.000 0.331 90 H C -0.260 175.005 175.328 -0.106 0.000 1.054 90 H CA 0.822 56.815 56.048 -0.093 0.000 1.321 90 H CB 0.204 29.916 29.762 -0.084 0.000 1.223 90 H HN 0.282 nan 8.280 nan 0.000 0.601 91 I N 2.586 123.100 120.570 -0.092 0.000 2.583 91 I HA 0.074 4.243 4.170 -0.003 0.000 0.276 91 I C -0.650 175.337 176.117 -0.215 0.000 1.089 91 I CA -0.513 60.700 61.300 -0.144 0.000 1.103 91 I CB 1.205 39.085 38.000 -0.201 0.000 1.209 91 I HN 0.179 nan 8.210 nan 0.000 0.484 92 V N 6.387 126.220 119.914 -0.134 0.000 2.421 92 V HA 0.079 4.197 4.120 -0.003 0.000 0.271 92 V C 0.349 176.324 176.094 -0.198 0.000 1.031 92 V CA -0.052 62.155 62.300 -0.154 0.000 1.032 92 V CB 1.129 32.914 31.823 -0.063 0.000 1.009 92 V HN 0.344 nan 8.190 nan 0.000 0.477 93 V N 5.346 125.066 119.914 -0.323 0.000 2.311 93 V HA 0.284 4.402 4.120 -0.003 0.000 0.275 93 V C 0.384 176.402 176.094 -0.125 0.000 1.022 93 V CA -0.037 62.073 62.300 -0.318 0.000 0.830 93 V CB 1.629 33.026 31.823 -0.710 0.000 1.012 93 V HN 0.863 nan 8.190 nan 0.000 0.452 94 S N 5.075 120.759 115.700 -0.026 0.000 2.422 94 S HA 0.336 4.804 4.470 -0.003 0.000 0.298 94 S C -0.279 174.376 174.600 0.091 0.000 1.118 94 S CA -0.455 57.773 58.200 0.047 0.000 1.083 94 S CB 0.232 63.451 63.200 0.032 0.000 0.971 94 S HN 0.769 nan 8.310 nan 0.000 0.478 95 c N 5.567 124.256 118.600 0.148 0.000 2.357 95 c HA 0.848 5.416 4.570 -0.003 0.000 0.300 95 c C 0.516 174.668 174.090 0.103 0.000 1.074 95 c CA -0.621 55.793 56.329 0.142 0.000 1.566 95 c CB -1.398 41.236 42.510 0.206 0.000 1.791 95 c HN 0.954 nan 8.230 nan 0.000 0.415 96 A N 1.572 124.431 122.820 0.066 0.000 2.566 96 A HA 0.935 5.253 4.320 -0.003 0.000 0.292 96 A C -0.467 177.125 177.584 0.014 0.000 1.112 96 A CA -0.410 51.649 52.037 0.036 0.000 0.707 96 A CB 0.742 19.759 19.000 0.028 0.000 1.302 96 A HN 1.040 nan 8.150 nan 0.000 0.409 97 A N -0.116 122.698 122.820 -0.011 0.000 2.409 97 A HA 0.524 4.842 4.320 -0.003 0.000 0.262 97 A C 1.563 179.126 177.584 -0.036 0.000 1.113 97 A CA 0.753 52.776 52.037 -0.023 0.000 0.790 97 A CB -0.696 18.284 19.000 -0.033 0.000 1.046 97 A HN 2.788 nan 8.150 nan 0.000 0.496 98 G N 1.430 110.219 108.800 -0.017 0.000 2.343 98 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.264 98 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.264 98 G C 0.527 175.420 174.900 -0.011 0.000 0.989 98 G CA 0.529 45.620 45.100 -0.016 0.000 0.627 98 G HN 1.464 nan 8.290 nan 0.000 0.549 99 V N 3.451 123.358 119.914 -0.013 0.000 2.416 99 V HA 0.216 4.334 4.120 -0.003 0.000 0.260 99 V C 1.453 177.555 176.094 0.012 0.000 1.018 99 V CA 0.878 63.178 62.300 0.001 0.000 1.120 99 V CB -0.460 31.367 31.823 0.006 0.000 1.081 99 V HN 0.453 nan 8.190 nan 0.000 0.474 100 T N 5.667 120.229 114.554 0.014 0.000 2.788 100 T HA -0.018 4.331 4.350 -0.003 0.000 0.333 100 T C 1.396 176.106 174.700 0.017 0.000 1.090 100 T CA -0.254 61.855 62.100 0.015 0.000 1.094 100 T CB 0.657 69.534 68.868 0.014 0.000 0.999 100 T HN 0.427 nan 8.240 nan 0.000 0.549 101 I N 0.921 121.499 120.570 0.013 0.000 2.439 101 I HA -0.085 4.083 4.170 -0.003 0.000 0.251 101 I C 2.235 178.358 176.117 0.010 0.000 1.139 101 I CA 1.346 62.652 61.300 0.010 0.000 1.438 101 I CB -0.841 37.161 38.000 0.002 0.000 1.085 101 I HN 0.564 nan 8.210 nan 0.000 0.427 102 S N 0.358 116.063 115.700 0.009 0.000 2.395 102 S HA -0.071 4.398 4.470 -0.003 0.000 0.225 102 S C 1.944 176.560 174.600 0.027 0.000 1.027 102 S CA 1.070 59.278 58.200 0.013 0.000 0.965 102 S CB 0.001 63.206 63.200 0.008 0.000 0.812 102 S HN 0.417 nan 8.310 nan 0.000 0.482 103 S N 1.061 116.777 115.700 0.028 0.000 2.493 103 S HA 0.095 4.564 4.470 -0.003 0.000 0.243 103 S C 1.453 176.081 174.600 0.046 0.000 0.991 103 S CA 0.751 58.972 58.200 0.036 0.000 0.957 103 S CB -0.164 63.056 63.200 0.034 0.000 0.756 103 S HN 0.425 nan 8.310 nan 0.000 0.521 104 I N 0.069 120.665 120.570 0.043 0.000 3.883 104 I HA 0.082 4.251 4.170 -0.003 0.000 0.305 104 I C 1.932 178.085 176.117 0.061 0.000 1.247 104 I CA 0.329 61.658 61.300 0.049 0.000 1.350 104 I CB 0.233 38.255 38.000 0.036 0.000 1.194 104 I HN 0.145 nan 8.210 nan 0.000 0.441 105 E N 1.034 121.269 120.200 0.058 0.000 2.274 105 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 105 E C 1.695 178.357 176.600 0.103 0.000 0.996 105 E CA 0.631 57.081 56.400 0.084 0.000 0.840 105 E CB 0.243 29.979 29.700 0.060 0.000 0.772 105 E HN 0.410 nan 8.360 nan 0.000 0.491 106 K N 1.229 121.678 120.400 0.082 0.000 1.975 106 K HA -0.069 4.249 4.320 -0.003 0.000 0.210 106 K C 2.110 178.777 176.600 0.112 0.000 1.041 106 K CA 0.842 57.178 56.287 0.083 0.000 0.942 106 K CB -0.039 32.497 32.500 0.060 0.000 0.729 106 K HN -0.092 nan 8.250 nan 0.000 0.439 107 K N 0.934 121.406 120.400 0.119 0.000 2.107 107 K HA -0.174 4.145 4.320 -0.003 0.000 0.211 107 K C 2.003 178.789 176.600 0.310 0.000 1.049 107 K CA 1.359 57.757 56.287 0.185 0.000 0.927 107 K CB -0.242 32.347 32.500 0.149 0.000 0.714 107 K HN 0.179 nan 8.250 nan 0.000 0.452 108 L N 0.322 121.668 121.223 0.205 0.000 2.478 108 L HA -0.045 4.294 4.340 -0.003 0.000 0.223 108 L C 1.987 179.023 176.870 0.277 0.000 1.140 108 L CA 0.385 55.347 54.840 0.203 0.000 0.842 108 L CB -0.025 42.074 42.059 0.067 0.000 0.953 108 L HN 0.057 nan 8.230 nan 0.000 0.452 109 S N 0.155 115.982 115.700 0.211 0.000 2.470 109 S HA 0.047 4.515 4.470 -0.003 0.000 0.225 109 S C 2.035 176.695 174.600 0.100 0.000 1.006 109 S CA 0.730 59.013 58.200 0.137 0.000 0.934 109 S CB 0.119 63.384 63.200 0.108 0.000 0.778 109 S HN 0.443 nan 8.310 nan 0.000 0.517 110 A N 0.184 123.066 122.820 0.103 0.000 2.248 110 A HA 0.235 4.553 4.320 -0.003 0.000 0.210 110 A C 0.608 177.899 177.584 -0.488 0.000 1.174 110 A CA 0.891 52.817 52.037 -0.185 0.000 0.750 110 A CB -0.363 18.477 19.000 -0.267 0.000 0.780 110 A HN 0.407 nan 8.150 nan 0.000 0.478 111 F N -2.309 117.632 119.950 -0.015 0.000 3.162 111 F HA 0.550 5.076 4.527 -0.002 0.000 0.171 111 F C 0.725 176.503 175.800 -0.036 0.000 1.616 111 F CA -1.206 56.780 58.000 -0.024 0.000 0.939 111 F CB -0.595 38.391 39.000 -0.022 0.000 1.924 111 F HN -0.204 nan 8.300 nan 0.000 0.267 112 R N 1.897 122.518 120.500 0.201 0.000 2.598 112 R HA -0.032 4.306 4.340 -0.003 0.000 0.266 112 R C -2.019 174.289 176.300 0.013 0.000 0.977 112 R CA -0.193 55.941 56.100 0.056 0.000 1.097 112 R CB -0.331 29.976 30.300 0.011 0.000 0.911 112 R HN 0.087 nan 8.270 nan 0.000 0.419 113 P HA -0.100 nan 4.420 nan 0.000 0.208 113 P C -0.849 176.327 177.300 -0.208 0.000 1.195 113 P CA 1.782 64.825 63.100 -0.094 0.000 0.927 113 P CB 0.234 31.875 31.700 -0.098 0.000 0.778 114 A N -0.361 122.264 122.820 -0.325 0.000 2.536 114 A HA 0.455 4.774 4.320 -0.003 0.000 0.329 114 A C -2.371 175.039 177.584 -0.289 0.000 1.321 114 A CA -1.483 50.098 52.037 -0.760 0.000 0.804 114 A CB -0.069 18.344 19.000 -0.978 0.000 1.126 114 A HN 0.083 nan 8.150 nan 0.000 0.480 115 P HA 0.225 nan 4.420 nan 0.000 0.274 115 P C -0.814 176.564 177.300 0.130 0.000 1.237 115 P CA -0.229 62.907 63.100 0.060 0.000 0.793 115 P CB 0.774 32.521 31.700 0.078 0.000 0.977 116 R N 1.105 121.643 120.500 0.064 0.000 2.346 116 R HA 0.423 4.762 4.340 -0.003 0.000 0.309 116 R C -0.753 175.548 176.300 0.002 0.000 1.119 116 R CA -0.711 55.415 56.100 0.042 0.000 1.112 116 R CB 0.669 30.975 30.300 0.010 0.000 1.132 116 R HN 0.265 nan 8.270 nan 0.000 0.538 117 V N 5.020 124.941 119.914 0.011 0.000 2.370 117 V HA 0.369 4.488 4.120 -0.003 0.000 0.283 117 V C -0.124 175.954 176.094 -0.027 0.000 1.023 117 V CA -0.757 61.533 62.300 -0.016 0.000 0.857 117 V CB 1.562 33.388 31.823 0.006 0.000 0.985 117 V HN 0.470 nan 8.190 nan 0.000 0.443 118 I N 5.156 125.692 120.570 -0.056 0.000 2.382 118 I HA 0.464 4.632 4.170 -0.003 0.000 0.285 118 I C 0.254 176.364 176.117 -0.010 0.000 1.007 118 I CA -0.210 61.066 61.300 -0.041 0.000 1.142 118 I CB 1.425 39.350 38.000 -0.125 0.000 1.289 118 I HN 0.520 nan 8.210 nan 0.000 0.453 119 R N 5.231 125.755 120.500 0.040 0.000 2.531 119 R HA 0.721 5.060 4.340 -0.003 0.000 0.273 119 R C -0.713 175.648 176.300 0.102 0.000 1.070 119 R CA -0.170 55.964 56.100 0.056 0.000 1.112 119 R CB 1.086 31.416 30.300 0.049 0.000 1.049 119 R HN 0.879 nan 8.270 nan 0.000 0.508 120 c N 3.888 122.549 118.600 0.101 0.000 3.288 120 c HA 0.757 5.325 4.570 -0.003 0.000 0.318 120 c C -1.626 172.527 174.090 0.106 0.000 1.356 120 c CA -0.976 55.434 56.329 0.134 0.000 1.359 120 c CB 1.663 44.274 42.510 0.168 0.000 1.688 120 c HN 0.949 nan 8.230 nan 0.000 0.467 121 M N 3.911 123.570 119.600 0.098 0.000 2.224 121 M HA 0.725 5.204 4.480 -0.003 0.000 0.281 121 M C -0.257 176.080 176.300 0.061 0.000 1.025 121 M CA 0.383 55.723 55.300 0.067 0.000 0.954 121 M CB 1.798 34.425 32.600 0.046 0.000 1.639 121 M HN 1.376 nan 8.290 nan 0.000 0.461 122 T N 0.960 115.541 114.554 0.045 0.000 2.681 122 T HA 0.889 5.237 4.350 -0.003 0.000 0.296 122 T C -1.152 173.546 174.700 -0.004 0.000 1.157 122 T CA -0.761 61.353 62.100 0.024 0.000 1.025 122 T CB 1.453 70.333 68.868 0.019 0.000 1.441 122 T HN 0.819 nan 8.240 nan 0.000 0.504 123 N N -1.165 117.521 118.700 -0.024 0.000 2.629 123 N HA 0.407 5.145 4.740 -0.003 0.000 0.279 123 N C 0.929 176.407 175.510 -0.054 0.000 1.344 123 N CA -0.394 52.630 53.050 -0.042 0.000 0.789 123 N CB 0.177 38.633 38.487 -0.052 0.000 1.508 123 N HN 0.620 nan 8.380 nan 0.000 0.516 124 T N -0.287 114.243 114.554 -0.039 0.000 2.624 124 T HA -0.095 4.254 4.350 -0.003 0.000 0.268 124 T C -1.049 173.638 174.700 -0.021 0.000 1.041 124 T CA 1.891 63.981 62.100 -0.016 0.000 1.159 124 T CB -1.381 67.519 68.868 0.053 0.000 0.863 124 T HN 0.622 nan 8.240 nan 0.000 0.434 125 P HA -0.020 nan 4.420 nan 0.000 0.225 125 P C 1.412 178.684 177.300 -0.048 0.000 1.141 125 P CA 0.440 63.542 63.100 0.004 0.000 0.774 125 P CB -0.377 31.327 31.700 0.006 0.000 0.760 126 V N 0.083 119.941 119.914 -0.092 0.000 2.828 126 V HA -0.187 3.932 4.120 -0.003 0.000 0.260 126 V C 2.566 178.534 176.094 -0.210 0.000 1.101 126 V CA 1.412 63.616 62.300 -0.160 0.000 1.123 126 V CB -0.800 30.892 31.823 -0.218 0.000 0.704 126 V HN 0.011 nan 8.190 nan 0.000 0.493 127 V N -0.649 119.153 119.914 -0.187 0.000 2.720 127 V HA -0.087 4.032 4.120 -0.003 0.000 0.256 127 V C 1.196 177.202 176.094 -0.147 0.000 1.082 127 V CA 1.149 63.312 62.300 -0.228 0.000 1.101 127 V CB -0.267 31.453 31.823 -0.172 0.000 0.693 127 V HN 0.418 nan 8.190 nan 0.000 0.479 128 V N 0.877 120.739 119.914 -0.086 0.000 2.572 128 V HA 0.386 4.504 4.120 -0.003 0.000 0.274 128 V C 0.791 176.861 176.094 -0.040 0.000 1.075 128 V CA -0.561 61.711 62.300 -0.047 0.000 1.237 128 V CB -0.464 31.353 31.823 -0.009 0.000 1.517 128 V HN 0.506 nan 8.190 nan 0.000 0.616 129 R N 0.699 121.153 120.500 -0.076 0.000 3.750 129 R HA -0.241 4.097 4.340 -0.003 0.000 0.495 129 R C 0.454 176.732 176.300 -0.037 0.000 0.241 129 R CA 1.333 57.397 56.100 -0.061 0.000 1.551 129 R CB -0.783 29.501 30.300 -0.027 0.000 0.956 129 R HN 0.525 nan 8.270 nan 0.000 0.584 130 E N 0.640 120.843 120.200 0.006 0.000 2.068 130 E HA -0.193 4.156 4.350 -0.003 0.000 0.192 130 E C 0.080 176.692 176.600 0.021 0.000 1.358 130 E CA 1.732 58.149 56.400 0.028 0.000 0.696 130 E CB -1.788 27.930 29.700 0.031 0.000 1.065 130 E HN 0.528 nan 8.360 nan 0.000 0.327 131 G N -0.702 108.107 108.800 0.015 0.000 2.420 131 G HA2 0.650 4.608 3.960 -0.003 0.000 0.331 131 G HA3 0.650 4.608 3.960 -0.003 0.000 0.331 131 G C -0.636 174.305 174.900 0.069 0.000 1.168 131 G CA -0.105 44.999 45.100 0.007 0.000 0.936 131 G HN 0.325 nan 8.290 nan 0.000 0.479 132 A N 1.416 124.288 122.820 0.087 0.000 2.260 132 A HA 0.726 5.045 4.320 -0.003 0.000 0.312 132 A C 0.439 178.089 177.584 0.109 0.000 1.321 132 A CA -0.285 51.866 52.037 0.190 0.000 0.928 132 A CB 0.310 19.419 19.000 0.181 0.000 1.158 132 A HN 1.299 nan 8.150 nan 0.000 0.542 133 T N -0.126 114.458 114.554 0.049 0.000 2.848 133 T HA 0.667 5.016 4.350 -0.003 0.000 0.285 133 T C -0.716 173.958 174.700 -0.044 0.000 0.995 133 T CA -0.602 61.506 62.100 0.013 0.000 0.970 133 T CB 1.211 70.094 68.868 0.025 0.000 0.976 133 T HN 0.449 nan 8.240 nan 0.000 0.441 134 V N 4.197 124.123 119.914 0.020 0.000 2.769 134 V HA 0.792 4.910 4.120 -0.003 0.000 0.312 134 V C -1.207 174.937 176.094 0.084 0.000 1.061 134 V CA -0.997 61.291 62.300 -0.021 0.000 0.931 134 V CB 1.692 33.508 31.823 -0.011 0.000 1.010 134 V HN 1.037 nan 8.190 nan 0.000 0.433 135 Y N 1.775 122.057 120.300 -0.031 0.000 2.470 135 Y HA 0.886 5.434 4.550 -0.003 0.000 0.341 135 Y C -0.468 175.422 175.900 -0.018 0.000 1.021 135 Y CA -1.378 56.712 58.100 -0.016 0.000 1.025 135 Y CB 1.383 39.834 38.460 -0.015 0.000 1.266 135 Y HN 0.720 nan 8.280 nan 0.000 0.448 136 A N 2.810 125.739 122.820 0.181 0.000 2.276 136 A HA 0.552 4.871 4.320 -0.003 0.000 0.316 136 A C -0.155 177.529 177.584 0.167 0.000 1.229 136 A CA -0.631 51.468 52.037 0.104 0.000 0.851 136 A CB 0.704 19.732 19.000 0.047 0.000 1.165 136 A HN 0.853 nan 8.150 nan 0.000 0.513 137 T N 2.690 117.338 114.554 0.158 0.000 2.814 137 T HA 0.460 4.809 4.350 -0.003 0.000 0.297 137 T C 1.091 175.813 174.700 0.037 0.000 0.956 137 T CA 0.598 62.768 62.100 0.117 0.000 1.123 137 T CB -0.060 68.884 68.868 0.126 0.000 0.902 137 T HN 1.045 nan 8.240 nan 0.000 0.528 138 G N 3.900 112.706 108.800 0.011 0.000 2.785 138 G HA2 0.062 4.021 3.960 -0.003 0.000 0.256 138 G HA3 0.062 4.021 3.960 -0.003 0.000 0.256 138 G C 1.216 176.077 174.900 -0.066 0.000 1.248 138 G CA 0.002 45.087 45.100 -0.024 0.000 0.914 138 G HN 0.776 nan 8.290 nan 0.000 0.580 139 T N -0.151 114.308 114.554 -0.160 0.000 2.737 139 T HA -0.073 4.275 4.350 -0.003 0.000 0.265 139 T C 1.976 176.498 174.700 -0.298 0.000 1.038 139 T CA 1.643 63.568 62.100 -0.292 0.000 1.144 139 T CB -0.236 68.311 68.868 -0.535 0.000 0.866 139 T HN 0.561 nan 8.240 nan 0.000 0.434 140 H N 1.053 120.125 119.070 0.004 0.000 2.451 140 H HA 0.471 5.025 4.556 -0.003 0.000 0.294 140 H C 1.498 176.823 175.328 -0.005 0.000 1.028 140 H CA 0.263 56.311 56.048 0.000 0.000 1.349 140 H CB -0.774 28.989 29.762 0.000 0.000 1.444 140 H HN 0.322 nan 8.280 nan 0.000 0.538 141 A N 3.332 126.204 122.820 0.086 0.000 2.581 141 A HA -0.123 4.195 4.320 -0.003 0.000 0.257 141 A C 0.638 178.237 177.584 0.025 0.000 1.022 141 A CA 0.267 52.325 52.037 0.036 0.000 0.812 141 A CB -0.385 18.617 19.000 0.002 0.000 0.918 141 A HN 0.432 nan 8.150 nan 0.000 0.516 142 Q N 1.144 120.956 119.800 0.020 0.000 2.614 142 Q HA 0.098 4.437 4.340 -0.003 0.000 0.244 142 Q C 0.585 176.591 176.000 0.009 0.000 1.097 142 Q CA 0.069 55.880 55.803 0.014 0.000 0.986 142 Q CB 0.309 29.050 28.738 0.006 0.000 1.308 142 Q HN 0.583 nan 8.270 nan 0.000 0.546 143 V N 1.256 121.176 119.914 0.011 0.000 3.351 143 V HA -0.021 4.097 4.120 -0.003 0.000 0.364 143 V C 0.560 176.660 176.094 0.010 0.000 1.219 143 V CA 0.904 63.212 62.300 0.015 0.000 1.382 143 V CB -1.199 30.633 31.823 0.015 0.000 1.203 143 V HN 0.756 nan 8.190 nan 0.000 0.448 144 E N -1.130 119.070 120.200 -0.001 0.000 2.703 144 E HA 0.043 4.392 4.350 -0.003 0.000 0.214 144 E C 0.379 176.960 176.600 -0.031 0.000 0.944 144 E CA -0.093 56.301 56.400 -0.010 0.000 1.299 144 E CB 0.492 30.186 29.700 -0.010 0.000 1.189 144 E HN 0.471 nan 8.360 nan 0.000 0.597 145 D N 0.642 121.018 120.400 -0.039 0.000 2.355 145 D HA 0.003 4.641 4.640 -0.003 0.000 0.218 145 D C 1.636 177.867 176.300 -0.115 0.000 1.004 145 D CA 0.504 54.457 54.000 -0.077 0.000 0.880 145 D CB 0.557 41.314 40.800 -0.072 0.000 0.911 145 D HN 0.214 nan 8.370 nan 0.000 0.528 146 G N 0.816 109.578 108.800 -0.064 0.000 2.408 146 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.213 146 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.213 146 G C 1.695 176.559 174.900 -0.060 0.000 1.177 146 G CA -0.105 44.959 45.100 -0.059 0.000 0.802 146 G HN 0.141 nan 8.290 nan 0.000 0.533 147 R N -0.670 119.819 120.500 -0.018 0.000 2.170 147 R HA -0.021 4.317 4.340 -0.003 0.000 0.242 147 R C 2.313 178.587 176.300 -0.044 0.000 1.145 147 R CA 0.898 56.991 56.100 -0.011 0.000 0.984 147 R CB -0.235 30.062 30.300 -0.006 0.000 0.869 147 R HN 0.360 nan 8.270 nan 0.000 0.455 148 L N -0.433 120.738 121.223 -0.086 0.000 2.130 148 L HA -0.032 4.306 4.340 -0.003 0.000 0.200 148 L C 2.228 179.014 176.870 -0.140 0.000 1.075 148 L CA 1.097 55.876 54.840 -0.102 0.000 0.768 148 L CB -0.300 41.689 42.059 -0.117 0.000 0.933 148 L HN 0.027 nan 8.230 nan 0.000 0.451 149 M N 0.078 119.535 119.600 -0.239 0.000 2.088 149 M HA -0.272 4.207 4.480 -0.003 0.000 0.256 149 M C 2.071 178.212 176.300 -0.266 0.000 1.071 149 M CA 2.203 57.293 55.300 -0.351 0.000 1.097 149 M CB -0.632 31.557 32.600 -0.684 0.000 1.315 149 M HN 0.418 nan 8.290 nan 0.000 0.406 150 E N -0.756 119.303 120.200 -0.236 0.000 1.999 150 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 150 E C 2.117 178.735 176.600 0.030 0.000 0.995 150 E CA 1.487 57.897 56.400 0.017 0.000 0.825 150 E CB -0.438 29.362 29.700 0.166 0.000 0.777 150 E HN 0.657 nan 8.360 nan 0.000 0.459 151 Q N -0.110 119.701 119.800 0.019 0.000 2.294 151 Q HA -0.266 4.072 4.340 -0.003 0.000 0.215 151 Q C 2.224 178.255 176.000 0.051 0.000 1.000 151 Q CA 1.664 57.483 55.803 0.028 0.000 0.916 151 Q CB -0.162 28.580 28.738 0.007 0.000 0.932 151 Q HN 0.278 nan 8.270 nan 0.000 0.420 152 L N -0.497 120.757 121.223 0.051 0.000 2.049 152 L HA -0.092 4.246 4.340 -0.003 0.000 0.203 152 L C 1.653 178.712 176.870 0.316 0.000 1.074 152 L CA 1.510 56.425 54.840 0.125 0.000 0.749 152 L CB -0.168 41.919 42.059 0.046 0.000 0.907 152 L HN 0.136 nan 8.230 nan 0.000 0.439 153 L N -0.783 120.599 121.223 0.266 0.000 2.599 153 L HA 0.119 4.458 4.340 -0.003 0.000 0.230 153 L C 1.909 178.838 176.870 0.099 0.000 1.141 153 L CA 0.488 55.469 54.840 0.236 0.000 0.877 153 L CB -0.379 41.805 42.059 0.208 0.000 1.009 153 L HN 0.115 nan 8.230 nan 0.000 0.447 154 S N -1.755 113.998 115.700 0.089 0.000 2.548 154 S HA 0.017 4.486 4.470 -0.003 0.000 0.215 154 S C 1.902 176.540 174.600 0.064 0.000 0.976 154 S CA 0.336 58.566 58.200 0.049 0.000 0.908 154 S CB 0.136 63.361 63.200 0.042 0.000 0.781 154 S HN 0.353 nan 8.310 nan 0.000 0.519 155 S N 0.822 116.579 115.700 0.095 0.000 2.562 155 S HA 0.128 4.596 4.470 -0.003 0.000 0.221 155 S C 0.657 175.286 174.600 0.047 0.000 0.975 155 S CA 0.281 58.536 58.200 0.093 0.000 0.918 155 S CB 0.311 63.606 63.200 0.157 0.000 0.772 155 S HN 0.265 nan 8.310 nan 0.000 0.531 156 V N 1.133 121.052 119.914 0.007 0.000 2.864 156 V HA 0.592 4.710 4.120 -0.003 0.000 0.378 156 V C 0.353 176.418 176.094 -0.050 0.000 1.346 156 V CA 0.130 62.386 62.300 -0.073 0.000 1.328 156 V CB 0.069 31.744 31.823 -0.248 0.000 1.361 156 V HN 0.479 nan 8.190 nan 0.000 0.641 157 G N 0.524 109.331 108.800 0.012 0.000 2.334 157 G HA2 0.135 4.093 3.960 -0.003 0.000 0.315 157 G HA3 0.135 4.093 3.960 -0.003 0.000 0.315 157 G C -1.180 173.787 174.900 0.110 0.000 1.284 157 G CA -0.499 44.634 45.100 0.056 0.000 0.985 157 G HN 0.289 nan 8.290 nan 0.000 0.504 158 F N 0.233 120.188 119.950 0.009 0.000 2.382 158 F HA 0.741 5.266 4.527 -0.003 0.000 0.331 158 F C 0.431 176.253 175.800 0.036 0.000 1.121 158 F CA -0.523 57.486 58.000 0.015 0.000 1.183 158 F CB 1.347 40.347 39.000 0.001 0.000 1.207 158 F HN 0.848 nan 8.300 nan 0.000 0.555 159 C N 4.247 122.907 119.300 -1.066 0.000 3.006 159 C HA 0.744 5.203 4.460 -0.003 0.000 0.359 159 C C -1.021 173.490 174.990 -0.798 0.000 1.103 159 C CA 0.020 58.573 59.018 -0.775 0.000 1.286 159 C CB 0.975 28.597 27.740 -0.196 0.000 1.694 159 C HN 1.083 nan 8.230 nan 0.000 0.511 160 T N 3.288 117.481 114.554 -0.601 0.000 2.977 160 T HA 0.340 4.688 4.350 -0.003 0.000 0.345 160 T C -1.384 172.944 174.700 -0.621 0.000 1.562 160 T CA -0.491 61.347 62.100 -0.436 0.000 1.090 160 T CB 1.337 70.045 68.868 -0.267 0.000 1.383 160 T HN 0.883 nan 8.240 nan 0.000 0.484 161 E N 1.702 121.404 120.200 -0.829 0.000 2.366 161 E HA 0.650 4.998 4.350 -0.003 0.000 0.266 161 E C -0.886 175.450 176.600 -0.439 0.000 1.051 161 E CA -0.673 55.088 56.400 -1.065 0.000 0.884 161 E CB 1.039 30.179 29.700 -0.934 0.000 1.006 161 E HN 0.203 nan 8.360 nan 0.000 0.417 162 V N 1.792 121.516 119.914 -0.317 0.000 2.841 162 V HA 0.093 4.211 4.120 -0.003 0.000 0.310 162 V C -0.594 175.446 176.094 -0.090 0.000 1.090 162 V CA -1.022 61.189 62.300 -0.148 0.000 0.930 162 V CB 1.886 33.650 31.823 -0.098 0.000 1.014 162 V HN 0.793 nan 8.190 nan 0.000 0.425 163 E N 2.691 122.857 120.200 -0.058 0.000 2.311 163 E HA -0.036 4.312 4.350 -0.003 0.000 0.247 163 E C 1.290 177.876 176.600 -0.023 0.000 1.215 163 E CA 0.803 57.183 56.400 -0.034 0.000 0.957 163 E CB -0.078 29.608 29.700 -0.025 0.000 1.020 163 E HN 0.703 nan 8.360 nan 0.000 0.461 164 E N 3.549 123.740 120.200 -0.016 0.000 2.434 164 E HA -0.439 3.909 4.350 -0.003 0.000 0.245 164 E C 1.149 177.747 176.600 -0.002 0.000 1.097 164 E CA 2.341 58.738 56.400 -0.004 0.000 1.123 164 E CB -0.075 29.627 29.700 0.003 0.000 0.977 164 E HN 0.812 nan 8.360 nan 0.000 0.480 165 D N 0.180 120.578 120.400 -0.003 0.000 2.254 165 D HA -0.234 4.404 4.640 -0.003 0.000 0.201 165 D C 2.111 178.411 176.300 0.000 0.000 0.998 165 D CA 1.453 55.452 54.000 -0.001 0.000 0.885 165 D CB -0.678 40.120 40.800 -0.002 0.000 0.915 165 D HN 0.431 nan 8.370 nan 0.000 0.460 166 L N 0.068 121.290 121.223 -0.003 0.000 2.109 166 L HA -0.012 4.327 4.340 -0.003 0.000 0.207 166 L C 2.814 179.687 176.870 0.004 0.000 1.086 166 L CA 0.364 55.203 54.840 -0.001 0.000 0.760 166 L CB -0.383 41.672 42.059 -0.005 0.000 0.910 166 L HN -0.072 nan 8.230 nan 0.000 0.437 167 I N 0.606 121.178 120.570 0.004 0.000 2.285 167 I HA -0.383 3.786 4.170 -0.003 0.000 0.253 167 I C 1.709 177.834 176.117 0.013 0.000 1.104 167 I CA 1.481 62.788 61.300 0.012 0.000 1.372 167 I CB -0.450 37.560 38.000 0.017 0.000 1.057 167 I HN 0.314 nan 8.210 nan 0.000 0.431 168 D N 0.347 120.753 120.400 0.010 0.000 2.269 168 D HA -0.065 4.573 4.640 -0.003 0.000 0.208 168 D C 2.109 178.417 176.300 0.013 0.000 0.963 168 D CA 1.193 55.200 54.000 0.010 0.000 0.864 168 D CB 0.057 40.863 40.800 0.009 0.000 0.936 168 D HN 0.401 nan 8.370 nan 0.000 0.505 169 A N -0.178 122.650 122.820 0.013 0.000 1.887 169 A HA -0.006 4.312 4.320 -0.003 0.000 0.212 169 A C 2.037 179.634 177.584 0.022 0.000 1.198 169 A CA 0.328 52.375 52.037 0.017 0.000 0.628 169 A CB -0.440 18.568 19.000 0.012 0.000 0.847 169 A HN 0.097 nan 8.150 nan 0.000 0.449 170 V N 1.042 120.969 119.914 0.021 0.000 3.244 170 V HA -0.177 3.941 4.120 -0.003 0.000 0.273 170 V C 2.134 178.243 176.094 0.024 0.000 1.180 170 V CA 2.091 64.408 62.300 0.029 0.000 1.182 170 V CB -1.562 30.281 31.823 0.033 0.000 0.796 170 V HN 0.614 nan 8.190 nan 0.000 0.543 171 T N 0.245 114.810 114.554 0.017 0.000 2.988 171 T HA 0.074 4.423 4.350 -0.003 0.000 0.240 171 T C 1.968 176.667 174.700 -0.002 0.000 1.014 171 T CA 0.969 63.071 62.100 0.003 0.000 1.155 171 T CB -0.269 68.600 68.868 0.002 0.000 0.872 171 T HN 0.539 nan 8.240 nan 0.000 0.440 172 G N 0.963 109.777 108.800 0.024 0.000 2.535 172 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.218 172 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.218 172 G C 1.262 176.242 174.900 0.134 0.000 1.122 172 G CA 0.642 45.781 45.100 0.065 0.000 0.769 172 G HN 0.302 nan 8.290 nan 0.000 0.549 173 L N 0.599 121.875 121.223 0.088 0.000 2.864 173 L HA 0.269 4.607 4.340 -0.003 0.000 0.177 173 L C 2.781 179.695 176.870 0.072 0.000 1.341 173 L CA 1.913 56.822 54.840 0.116 0.000 0.892 173 L CB -0.552 41.543 42.059 0.060 0.000 1.290 173 L HN 0.106 nan 8.230 nan 0.000 0.545 174 S N -0.619 115.102 115.700 0.034 0.000 2.515 174 S HA 0.067 4.536 4.470 -0.003 0.000 0.231 174 S C 1.727 176.308 174.600 -0.031 0.000 0.987 174 S CA 0.416 58.624 58.200 0.012 0.000 0.936 174 S CB -0.969 62.257 63.200 0.043 0.000 0.766 174 S HN 0.556 nan 8.310 nan 0.000 0.528 175 G N 2.074 110.849 108.800 -0.042 0.000 2.499 175 G HA2 -0.038 3.921 3.960 -0.003 0.000 0.213 175 G HA3 -0.038 3.921 3.960 -0.003 0.000 0.213 175 G C 1.425 176.228 174.900 -0.162 0.000 1.230 175 G CA 0.650 45.706 45.100 -0.073 0.000 0.813 175 G HN 0.607 nan 8.290 nan 0.000 0.542 176 S N 1.260 116.810 115.700 -0.251 0.000 2.607 176 S HA 0.123 4.592 4.470 -0.003 0.000 0.224 176 S C 2.261 176.370 174.600 -0.819 0.000 0.969 176 S CA 0.633 58.542 58.200 -0.485 0.000 0.927 176 S CB -0.019 62.854 63.200 -0.545 0.000 0.772 176 S HN 0.552 nan 8.310 nan 0.000 0.533 177 G N 3.551 112.069 108.800 -0.471 0.000 2.721 177 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.218 177 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.218 177 G C -0.815 173.921 174.900 -0.273 0.000 1.265 177 G CA 1.064 46.036 45.100 -0.213 0.000 0.796 177 G HN 0.400 nan 8.290 nan 0.000 0.620 178 P HA -0.166 nan 4.420 nan 0.000 0.218 178 P C 2.010 178.830 177.300 -0.800 0.000 1.150 178 P CA 2.142 64.892 63.100 -0.583 0.000 0.841 178 P CB -0.180 31.221 31.700 -0.500 0.000 0.784 179 A N -2.331 120.193 122.820 -0.492 0.000 1.968 179 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 179 A C 1.996 179.512 177.584 -0.115 0.000 1.169 179 A CA 1.087 52.957 52.037 -0.278 0.000 0.638 179 A CB -1.571 17.288 19.000 -0.235 0.000 0.812 179 A HN 0.211 nan 8.150 nan 0.000 0.446 180 Y N -0.169 120.050 120.300 -0.133 0.000 2.109 180 Y HA -0.141 4.408 4.550 -0.003 0.000 0.285 180 Y C 3.024 178.885 175.900 -0.064 0.000 1.131 180 Y CA 0.497 58.550 58.100 -0.078 0.000 1.121 180 Y CB -0.399 38.008 38.460 -0.090 0.000 0.987 180 Y HN 0.360 nan 8.280 nan 0.000 0.495 181 A N 0.972 123.820 122.820 0.046 0.000 1.852 181 A HA -0.279 4.040 4.320 -0.003 0.000 0.217 181 A C 2.029 179.680 177.584 0.111 0.000 1.215 181 A CA 2.083 54.121 52.037 0.001 0.000 0.641 181 A CB -1.634 17.273 19.000 -0.156 0.000 0.838 181 A HN 0.544 nan 8.150 nan 0.000 0.450 182 F N 0.047 120.035 119.950 0.062 0.000 2.141 182 F HA -0.272 4.253 4.527 -0.002 0.000 0.300 182 F C 2.723 178.555 175.800 0.054 0.000 1.079 182 F CA 1.245 59.272 58.000 0.045 0.000 1.264 182 F CB -0.647 38.369 39.000 0.027 0.000 1.011 182 F HN 0.218 nan 8.300 nan 0.000 0.487 183 T N -0.413 114.286 114.554 0.241 0.000 2.904 183 T HA -0.052 4.297 4.350 -0.003 0.000 0.267 183 T C 2.087 176.874 174.700 0.145 0.000 1.059 183 T CA 0.815 63.018 62.100 0.171 0.000 1.137 183 T CB -0.320 68.638 68.868 0.150 0.000 0.879 183 T HN 0.339 nan 8.240 nan 0.000 0.467 184 A N 1.839 124.749 122.820 0.150 0.000 1.828 184 A HA -0.019 4.299 4.320 -0.003 0.000 0.215 184 A C 2.218 179.875 177.584 0.121 0.000 1.203 184 A CA 1.280 53.401 52.037 0.140 0.000 0.614 184 A CB -1.083 18.002 19.000 0.141 0.000 0.844 184 A HN 0.440 nan 8.150 nan 0.000 0.445 185 L N -0.493 120.808 121.223 0.132 0.000 2.010 185 L HA -0.327 4.011 4.340 -0.003 0.000 0.219 185 L C 2.503 179.423 176.870 0.083 0.000 1.077 185 L CA 2.212 57.118 54.840 0.109 0.000 0.773 185 L CB -0.938 41.204 42.059 0.138 0.000 0.892 185 L HN 0.540 nan 8.230 nan 0.000 0.436 186 D N -0.404 120.050 120.400 0.090 0.000 2.133 186 D HA -0.206 4.433 4.640 -0.003 0.000 0.195 186 D C 2.057 178.389 176.300 0.053 0.000 0.997 186 D CA 1.513 55.550 54.000 0.061 0.000 0.840 186 D CB 0.095 40.933 40.800 0.062 0.000 0.947 186 D HN 0.345 nan 8.370 nan 0.000 0.452 187 A N 0.091 122.951 122.820 0.066 0.000 1.873 187 A HA -0.084 4.235 4.320 -0.003 0.000 0.215 187 A C 2.441 180.049 177.584 0.041 0.000 1.186 187 A CA 1.100 53.170 52.037 0.055 0.000 0.616 187 A CB -0.862 18.180 19.000 0.071 0.000 0.823 187 A HN 0.355 nan 8.150 nan 0.000 0.442 188 L N -0.736 120.514 121.223 0.045 0.000 2.079 188 L HA -0.256 4.083 4.340 -0.003 0.000 0.210 188 L C 3.108 179.992 176.870 0.023 0.000 1.081 188 L CA 1.178 56.036 54.840 0.030 0.000 0.752 188 L CB -0.793 41.288 42.059 0.036 0.000 0.896 188 L HN 0.495 nan 8.230 nan 0.000 0.433 189 A N 0.228 123.065 122.820 0.028 0.000 1.845 189 A HA -0.251 4.068 4.320 -0.003 0.000 0.215 189 A C 1.912 179.505 177.584 0.015 0.000 1.195 189 A CA 2.031 54.080 52.037 0.019 0.000 0.616 189 A CB -0.698 18.314 19.000 0.019 0.000 0.832 189 A HN 0.337 nan 8.150 nan 0.000 0.443 190 D N -0.294 120.117 120.400 0.017 0.000 2.172 190 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 190 D C 1.947 178.253 176.300 0.010 0.000 0.999 190 D CA 1.555 55.563 54.000 0.014 0.000 0.856 190 D CB -0.737 40.074 40.800 0.018 0.000 0.934 190 D HN 0.460 nan 8.370 nan 0.000 0.453 191 G N 0.275 109.081 108.800 0.010 0.000 2.556 191 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.215 191 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.215 191 G C 1.768 176.669 174.900 0.002 0.000 1.258 191 G CA 1.155 46.257 45.100 0.004 0.000 0.811 191 G HN 0.393 nan 8.290 nan 0.000 0.557 192 G N 0.074 108.876 108.800 0.003 0.000 2.606 192 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.223 192 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.223 192 G C 1.750 176.651 174.900 0.001 0.000 1.106 192 G CA 1.513 46.614 45.100 0.002 0.000 0.745 192 G HN 0.373 nan 8.290 nan 0.000 0.597 193 V N 0.505 120.421 119.914 0.003 0.000 2.283 193 V HA -0.092 4.026 4.120 -0.003 0.000 0.243 193 V C 2.652 178.746 176.094 0.001 0.000 1.039 193 V CA 2.082 64.383 62.300 0.002 0.000 1.016 193 V CB -0.392 31.433 31.823 0.003 0.000 0.650 193 V HN 0.383 nan 8.190 nan 0.000 0.449 194 K N -0.687 119.713 120.400 0.001 0.000 2.218 194 K HA -0.199 4.119 4.320 -0.003 0.000 0.205 194 K C 1.619 178.218 176.600 -0.002 0.000 1.046 194 K CA 1.520 57.807 56.287 0.000 0.000 0.933 194 K CB -0.088 32.413 32.500 0.001 0.000 0.728 194 K HN 0.267 nan 8.250 nan 0.000 0.454 195 M N -0.336 119.263 119.600 -0.003 0.000 2.530 195 M HA 0.147 4.625 4.480 -0.003 0.000 0.231 195 M C 0.432 176.730 176.300 -0.004 0.000 1.180 195 M CA 0.292 55.590 55.300 -0.004 0.000 0.985 195 M CB 0.668 33.264 32.600 -0.006 0.000 1.623 195 M HN 0.328 nan 8.290 nan 0.000 0.475 196 G N 0.181 108.979 108.800 -0.003 0.000 2.137 196 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.237 196 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.237 196 G C -0.060 174.838 174.900 -0.002 0.000 1.002 196 G CA -0.103 44.996 45.100 -0.003 0.000 0.702 196 G HN 0.437 nan 8.290 nan 0.000 0.515 197 L N 1.383 122.605 121.223 -0.002 0.000 2.379 197 L HA 0.517 4.855 4.340 -0.003 0.000 0.269 197 L C -1.121 175.748 176.870 -0.001 0.000 1.084 197 L CA -2.200 52.640 54.840 -0.001 0.000 0.802 197 L CB 0.907 42.966 42.059 -0.000 0.000 1.175 197 L HN -0.002 nan 8.230 nan 0.000 0.448 198 P HA 0.137 nan 4.420 nan 0.000 0.274 198 P C -0.126 177.173 177.300 -0.001 0.000 1.231 198 P CA -0.509 62.590 63.100 -0.002 0.000 0.790 198 P CB 1.337 33.035 31.700 -0.002 0.000 0.951 199 R N 2.442 122.941 120.500 -0.002 0.000 2.127 199 R HA -0.166 4.173 4.340 -0.003 0.000 0.228 199 R C 2.510 178.809 176.300 -0.002 0.000 1.125 199 R CA 2.097 58.196 56.100 -0.001 0.000 0.904 199 R CB -0.846 29.452 30.300 -0.003 0.000 0.831 199 R HN 0.417 nan 8.270 nan 0.000 0.431 200 R N 0.090 120.588 120.500 -0.004 0.000 2.119 200 R HA -0.211 4.127 4.340 -0.003 0.000 0.246 200 R C 2.286 178.585 176.300 -0.001 0.000 1.146 200 R CA 1.721 57.819 56.100 -0.004 0.000 0.962 200 R CB -0.935 29.361 30.300 -0.006 0.000 0.863 200 R HN 0.242 nan 8.270 nan 0.000 0.442 201 L N 0.917 122.140 121.223 -0.001 0.000 1.989 201 L HA -0.156 4.183 4.340 -0.003 0.000 0.211 201 L C 2.346 179.218 176.870 0.004 0.000 1.071 201 L CA 2.156 56.996 54.840 0.001 0.000 0.749 201 L CB -0.882 41.178 42.059 0.000 0.000 0.890 201 L HN 0.165 nan 8.230 nan 0.000 0.431 202 A N -0.725 122.097 122.820 0.004 0.000 1.849 202 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 202 A C 2.284 179.875 177.584 0.011 0.000 1.202 202 A CA 2.675 54.716 52.037 0.007 0.000 0.629 202 A CB -1.454 17.550 19.000 0.006 0.000 0.834 202 A HN 0.337 nan 8.150 nan 0.000 0.447 203 V N 0.419 120.339 119.914 0.010 0.000 2.252 203 V HA -0.352 3.766 4.120 -0.003 0.000 0.255 203 V C 2.736 178.840 176.094 0.017 0.000 1.071 203 V CA 2.522 64.830 62.300 0.013 0.000 1.050 203 V CB -0.830 30.995 31.823 0.004 0.000 0.654 203 V HN 0.518 nan 8.190 nan 0.000 0.448 204 R N -0.863 119.644 120.500 0.011 0.000 2.189 204 R HA 0.075 4.414 4.340 -0.003 0.000 0.218 204 R C 2.074 178.383 176.300 0.016 0.000 1.074 204 R CA 0.856 56.964 56.100 0.013 0.000 0.991 204 R CB -0.556 29.748 30.300 0.007 0.000 0.883 204 R HN 0.480 nan 8.270 nan 0.000 0.457 205 L N -0.708 120.523 121.223 0.014 0.000 2.068 205 L HA 0.012 4.350 4.340 -0.003 0.000 0.204 205 L C 2.483 179.364 176.870 0.020 0.000 1.076 205 L CA 1.309 56.157 54.840 0.014 0.000 0.753 205 L CB -0.894 41.171 42.059 0.010 0.000 0.910 205 L HN 0.232 nan 8.230 nan 0.000 0.439 206 G N -0.114 108.701 108.800 0.024 0.000 2.459 206 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.217 206 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.217 206 G C 1.736 176.661 174.900 0.042 0.000 1.183 206 G CA 1.005 46.125 45.100 0.033 0.000 0.776 206 G HN 0.459 nan 8.290 nan 0.000 0.552 207 A N 0.491 123.339 122.820 0.047 0.000 1.852 207 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 207 A C 2.333 179.943 177.584 0.044 0.000 1.215 207 A CA 2.716 54.787 52.037 0.056 0.000 0.641 207 A CB -0.916 18.115 19.000 0.051 0.000 0.838 207 A HN 0.416 nan 8.150 nan 0.000 0.450 208 Q N -0.211 119.608 119.800 0.032 0.000 2.268 208 Q HA -0.135 4.204 4.340 -0.003 0.000 0.210 208 Q C 1.846 177.859 176.000 0.021 0.000 0.988 208 Q CA 2.174 57.991 55.803 0.023 0.000 0.883 208 Q CB -0.651 28.097 28.738 0.015 0.000 0.911 208 Q HN 0.635 nan 8.270 nan 0.000 0.430 209 A N -0.063 122.772 122.820 0.025 0.000 1.823 209 A HA -0.094 4.224 4.320 -0.003 0.000 0.214 209 A C 2.040 179.640 177.584 0.028 0.000 1.225 209 A CA 1.377 53.428 52.037 0.023 0.000 0.604 209 A CB -1.001 18.013 19.000 0.023 0.000 0.878 209 A HN 0.413 nan 8.150 nan 0.000 0.450 210 L N -0.234 121.012 121.223 0.038 0.000 2.081 210 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 210 L C 2.580 179.472 176.870 0.037 0.000 1.080 210 L CA 0.953 55.819 54.840 0.043 0.000 0.754 210 L CB -0.806 41.287 42.059 0.057 0.000 0.893 210 L HN 0.426 nan 8.230 nan 0.000 0.433 211 L N 0.710 121.956 121.223 0.038 0.000 2.013 211 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 211 L C 2.345 179.228 176.870 0.022 0.000 1.073 211 L CA 2.561 57.421 54.840 0.033 0.000 0.753 211 L CB -1.617 40.462 42.059 0.033 0.000 0.890 211 L HN 0.270 nan 8.230 nan 0.000 0.432 212 G N -1.220 107.590 108.800 0.016 0.000 2.404 212 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.214 212 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.214 212 G C 1.711 176.616 174.900 0.008 0.000 1.189 212 G CA 1.102 46.204 45.100 0.004 0.000 0.789 212 G HN 0.629 nan 8.290 nan 0.000 0.533 213 A N 1.409 124.238 122.820 0.016 0.000 1.896 213 A HA -0.028 4.291 4.320 -0.003 0.000 0.220 213 A C 2.813 180.411 177.584 0.022 0.000 1.206 213 A CA 3.070 55.119 52.037 0.020 0.000 0.647 213 A CB -1.061 17.955 19.000 0.027 0.000 0.828 213 A HN 0.939 nan 8.150 nan 0.000 0.455 214 A N -0.642 122.192 122.820 0.024 0.000 1.841 214 A HA -0.165 4.153 4.320 -0.003 0.000 0.214 214 A C 2.138 179.746 177.584 0.039 0.000 1.195 214 A CA 2.105 54.156 52.037 0.023 0.000 0.611 214 A CB -0.591 18.421 19.000 0.019 0.000 0.835 214 A HN 0.575 nan 8.150 nan 0.000 0.443 215 K N -1.080 119.346 120.400 0.043 0.000 2.218 215 K HA -0.179 4.140 4.320 -0.003 0.000 0.205 215 K C 2.031 178.689 176.600 0.097 0.000 1.046 215 K CA 1.772 58.105 56.287 0.078 0.000 0.933 215 K CB -0.228 32.281 32.500 0.015 0.000 0.728 215 K HN 0.549 nan 8.250 nan 0.000 0.454 216 M N 0.118 119.739 119.600 0.036 0.000 2.123 216 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 216 M C 1.975 178.319 176.300 0.073 0.000 1.069 216 M CA 1.021 56.339 55.300 0.030 0.000 1.133 216 M CB -0.047 32.559 32.600 0.010 0.000 1.356 216 M HN 0.227 nan 8.290 nan 0.000 0.415 217 L N 0.758 122.011 121.223 0.050 0.000 2.127 217 L HA -0.145 4.194 4.340 -0.003 0.000 0.211 217 L C 1.775 178.660 176.870 0.025 0.000 1.089 217 L CA 1.762 56.620 54.840 0.029 0.000 0.757 217 L CB -0.586 41.475 42.059 0.004 0.000 0.899 217 L HN 0.313 nan 8.230 nan 0.000 0.434 218 L N -1.363 119.892 121.223 0.054 0.000 2.622 218 L HA -0.085 4.254 4.340 -0.003 0.000 0.233 218 L C 1.313 178.149 176.870 -0.056 0.000 1.156 218 L CA 0.339 55.173 54.840 -0.009 0.000 0.866 218 L CB -0.512 41.543 42.059 -0.007 0.000 0.980 218 L HN 0.399 nan 8.230 nan 0.000 0.448 219 H N -2.176 116.877 119.070 -0.028 0.000 2.923 219 H HA 0.196 4.751 4.556 -0.003 0.000 0.268 219 H C 1.351 176.672 175.328 -0.011 0.000 1.148 219 H CA 0.779 56.817 56.048 -0.017 0.000 1.146 219 H CB 0.999 30.756 29.762 -0.009 0.000 1.607 219 H HN 0.332 nan 8.280 nan 0.000 0.566 220 S N -1.109 114.639 115.700 0.079 0.000 2.653 220 S HA 0.126 4.594 4.470 -0.003 0.000 0.259 220 S C 0.768 175.383 174.600 0.025 0.000 1.076 220 S CA 0.156 58.387 58.200 0.051 0.000 1.051 220 S CB 1.661 64.894 63.200 0.054 0.000 0.994 220 S HN 0.334 nan 8.310 nan 0.000 0.552 221 E N 0.067 120.271 120.200 0.007 0.000 3.948 221 E HA -0.384 3.964 4.350 -0.003 0.000 0.200 221 E C 0.416 177.031 176.600 0.024 0.000 1.198 221 E CA 1.234 57.632 56.400 -0.004 0.000 2.232 221 E CB -1.591 28.109 29.700 -0.001 0.000 1.824 221 E HN 0.248 nan 8.360 nan 0.000 0.346 222 Q N -0.647 119.180 119.800 0.045 0.000 1.816 222 Q HA -0.298 4.041 4.340 -0.003 0.000 0.173 222 Q C 0.307 176.400 176.000 0.154 0.000 2.940 222 Q CA 2.741 58.587 55.803 0.073 0.000 0.195 222 Q CB -1.106 27.668 28.738 0.061 0.000 0.243 222 Q HN 0.880 nan 8.270 nan 0.000 0.361 223 H N -1.726 117.343 119.070 -0.002 0.000 5.875 223 H HA -0.054 4.500 4.556 -0.003 0.000 0.827 223 H C -2.226 173.102 175.328 0.000 0.000 1.962 223 H CA 0.290 56.336 56.048 -0.003 0.000 1.507 223 H CB -0.694 29.066 29.762 -0.003 0.000 4.482 223 H HN 0.064 nan 8.280 nan 0.000 0.659 224 P HA -0.207 nan 4.420 nan 0.000 0.225 224 P C 1.379 178.805 177.300 0.209 0.000 1.154 224 P CA 3.167 66.363 63.100 0.159 0.000 0.933 224 P CB -0.218 31.531 31.700 0.081 0.000 0.790 225 G N -1.146 107.847 108.800 0.322 0.000 2.448 225 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 225 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 225 G C 1.641 176.556 174.900 0.025 0.000 1.135 225 G CA 0.599 45.751 45.100 0.086 0.000 0.784 225 G HN 0.279 nan 8.290 nan 0.000 0.543 226 Q N 0.156 119.978 119.800 0.037 0.000 2.224 226 Q HA 0.106 4.444 4.340 -0.003 0.000 0.203 226 Q C 2.267 178.286 176.000 0.032 0.000 0.970 226 Q CA 0.980 56.793 55.803 0.016 0.000 0.865 226 Q CB -0.299 28.461 28.738 0.037 0.000 0.922 226 Q HN 0.489 nan 8.270 nan 0.000 0.445 227 L N -0.163 121.092 121.223 0.054 0.000 2.202 227 L HA 0.014 4.352 4.340 -0.003 0.000 0.205 227 L C 2.325 179.215 176.870 0.033 0.000 1.083 227 L CA 1.220 56.084 54.840 0.041 0.000 0.790 227 L CB -0.540 41.547 42.059 0.047 0.000 0.942 227 L HN 0.264 nan 8.230 nan 0.000 0.452 228 K N 0.372 120.796 120.400 0.040 0.000 2.152 228 K HA -0.205 4.113 4.320 -0.003 0.000 0.206 228 K C 1.333 177.943 176.600 0.017 0.000 1.048 228 K CA 1.794 58.099 56.287 0.031 0.000 0.933 228 K CB 0.015 32.538 32.500 0.040 0.000 0.721 228 K HN 0.160 nan 8.250 nan 0.000 0.447 229 D N 1.148 121.555 120.400 0.012 0.000 2.085 229 D HA -0.109 4.530 4.640 -0.003 0.000 0.199 229 D C 1.276 177.579 176.300 0.005 0.000 0.981 229 D CA 1.121 55.123 54.000 0.003 0.000 0.834 229 D CB -0.621 40.175 40.800 -0.006 0.000 0.992 229 D HN 0.256 nan 8.370 nan 0.000 0.457 230 N N -0.122 118.583 118.700 0.008 0.000 2.659 230 N HA -0.089 4.650 4.740 -0.003 0.000 0.194 230 N C 0.853 176.368 175.510 0.008 0.000 1.140 230 N CA 0.230 53.285 53.050 0.008 0.000 0.936 230 N CB 0.147 38.640 38.487 0.011 0.000 0.970 230 N HN 0.096 nan 8.380 nan 0.000 0.449 231 V N -2.083 117.836 119.914 0.009 0.000 3.432 231 V HA 0.194 4.313 4.120 -0.003 0.000 0.298 231 V C 0.568 176.668 176.094 0.009 0.000 1.464 231 V CA -0.042 62.264 62.300 0.009 0.000 1.046 231 V CB 0.622 32.452 31.823 0.012 0.000 0.887 231 V HN 0.062 nan 8.190 nan 0.000 0.441 232 S N -0.473 115.232 115.700 0.008 0.000 2.593 232 S HA 0.676 5.144 4.470 -0.003 0.000 0.297 232 S C -0.260 174.345 174.600 0.008 0.000 1.112 232 S CA -0.208 57.997 58.200 0.008 0.000 1.043 232 S CB 1.850 65.053 63.200 0.005 0.000 1.054 232 S HN 0.251 nan 8.310 nan 0.000 0.516 233 S N 2.688 118.396 115.700 0.012 0.000 2.502 233 S HA 0.478 4.947 4.470 -0.003 0.000 0.304 233 S C -1.906 172.702 174.600 0.013 0.000 1.097 233 S CA -1.492 56.715 58.200 0.011 0.000 1.045 233 S CB 1.432 64.640 63.200 0.014 0.000 1.019 233 S HN 0.545 nan 8.310 nan 0.000 0.481 234 P HA -0.186 nan 4.420 nan 0.000 0.222 234 P C 1.303 178.610 177.300 0.012 0.000 1.154 234 P CA 1.528 64.628 63.100 0.001 0.000 0.874 234 P CB -0.013 31.686 31.700 -0.001 0.000 0.787 235 G N -1.458 107.357 108.800 0.025 0.000 2.813 235 G HA2 0.213 4.172 3.960 -0.003 0.000 0.208 235 G HA3 0.213 4.172 3.960 -0.003 0.000 0.208 235 G C 0.819 175.781 174.900 0.104 0.000 1.395 235 G CA 1.079 46.206 45.100 0.046 0.000 0.849 235 G HN 0.536 nan 8.290 nan 0.000 0.617 236 G N -3.338 105.537 108.800 0.125 0.000 2.791 236 G HA2 0.575 4.534 3.960 -0.003 0.000 0.158 236 G HA3 0.575 4.534 3.960 -0.003 0.000 0.158 236 G C 0.627 175.618 174.900 0.153 0.000 1.193 236 G CA 1.404 46.675 45.100 0.284 0.000 1.032 236 G HN 1.651 nan 8.290 nan 0.000 0.557 237 A N -1.809 121.081 122.820 0.117 0.000 4.284 237 A HA -0.311 4.008 4.320 -0.003 0.000 0.318 237 A C 2.138 179.769 177.584 0.079 0.000 1.954 237 A CA 3.121 55.192 52.037 0.057 0.000 0.810 237 A CB -2.100 16.917 19.000 0.028 0.000 1.361 237 A HN 1.673 nan 8.150 nan 0.000 0.492 238 T N -0.514 114.073 114.554 0.054 0.000 2.701 238 T HA -0.018 4.330 4.350 -0.003 0.000 0.263 238 T C 1.880 176.606 174.700 0.042 0.000 1.040 238 T CA 1.930 64.052 62.100 0.036 0.000 1.147 238 T CB -0.337 68.543 68.868 0.019 0.000 0.865 238 T HN 0.794 nan 8.240 nan 0.000 0.426 239 I N 0.740 121.333 120.570 0.037 0.000 2.423 239 I HA -0.202 3.967 4.170 -0.003 0.000 0.254 239 I C 2.194 178.297 176.117 -0.022 0.000 1.151 239 I CA 1.528 62.826 61.300 -0.004 0.000 1.421 239 I CB -0.300 37.675 38.000 -0.041 0.000 1.079 239 I HN 0.366 nan 8.210 nan 0.000 0.431 240 H N -0.399 118.678 119.070 0.012 0.000 2.436 240 H HA 0.088 4.643 4.556 -0.003 0.000 0.294 240 H C 2.177 177.532 175.328 0.046 0.000 1.048 240 H CA 1.164 57.228 56.048 0.027 0.000 1.353 240 H CB 0.053 29.818 29.762 0.004 0.000 1.414 240 H HN 0.441 nan 8.280 nan 0.000 0.536 241 A N 1.405 124.298 122.820 0.120 0.000 1.841 241 A HA -0.112 4.206 4.320 -0.003 0.000 0.214 241 A C 2.637 180.217 177.584 -0.007 0.000 1.195 241 A CA 0.910 52.970 52.037 0.038 0.000 0.611 241 A CB -0.968 18.033 19.000 0.001 0.000 0.835 241 A HN 0.240 nan 8.150 nan 0.000 0.443 242 L N -1.326 119.889 121.223 -0.012 0.000 1.965 242 L HA -0.348 3.990 4.340 -0.003 0.000 0.226 242 L C 2.645 179.504 176.870 -0.018 0.000 1.083 242 L CA 2.324 57.143 54.840 -0.035 0.000 0.790 242 L CB -1.191 40.865 42.059 -0.003 0.000 0.898 242 L HN 0.689 nan 8.230 nan 0.000 0.439 243 H N -0.857 118.175 119.070 -0.062 0.000 2.478 243 H HA -0.219 4.336 4.556 -0.002 0.000 0.294 243 H C 1.990 177.296 175.328 -0.037 0.000 1.125 243 H CA 2.005 58.019 56.048 -0.058 0.000 1.225 243 H CB -0.103 29.601 29.762 -0.098 0.000 1.360 243 H HN 0.132 nan 8.280 nan 0.000 0.519 244 V N -0.472 119.395 119.914 -0.078 0.000 2.649 244 V HA -0.072 4.047 4.120 -0.003 0.000 0.248 244 V C 2.234 178.249 176.094 -0.131 0.000 1.054 244 V CA 1.171 63.407 62.300 -0.108 0.000 1.073 244 V CB -0.258 31.552 31.823 -0.021 0.000 0.699 244 V HN 0.439 nan 8.190 nan 0.000 0.463 245 L N -0.403 120.727 121.223 -0.155 0.000 1.961 245 L HA -0.117 4.222 4.340 -0.003 0.000 0.210 245 L C 2.652 179.493 176.870 -0.050 0.000 1.072 245 L CA 1.826 56.558 54.840 -0.180 0.000 0.749 245 L CB -0.953 40.865 42.059 -0.400 0.000 0.889 245 L HN 0.259 nan 8.230 nan 0.000 0.432 246 E N 0.253 120.417 120.200 -0.061 0.000 2.253 246 E HA -0.224 4.125 4.350 -0.003 0.000 0.202 246 E C 2.122 178.661 176.600 -0.101 0.000 1.014 246 E CA 1.692 58.063 56.400 -0.049 0.000 0.823 246 E CB -0.333 29.323 29.700 -0.074 0.000 0.736 246 E HN 0.489 nan 8.360 nan 0.000 0.478 247 S N -0.440 115.156 115.700 -0.174 0.000 2.527 247 S HA 0.059 4.527 4.470 -0.003 0.000 0.222 247 S C 1.698 176.260 174.600 -0.063 0.000 0.985 247 S CA 0.608 58.714 58.200 -0.157 0.000 0.921 247 S CB 0.473 63.543 63.200 -0.217 0.000 0.772 247 S HN 0.368 nan 8.310 nan 0.000 0.529 248 G N 0.451 109.236 108.800 -0.026 0.000 3.393 248 G HA2 0.445 4.404 3.960 -0.003 0.000 0.255 248 G HA3 0.445 4.404 3.960 -0.003 0.000 0.255 248 G C 0.857 175.784 174.900 0.046 0.000 1.097 248 G CA -0.050 45.060 45.100 0.016 0.000 0.780 248 G HN 0.640 nan 8.290 nan 0.000 0.540 249 G N 0.138 108.960 108.800 0.038 0.000 2.283 249 G HA2 -0.381 3.578 3.960 -0.003 0.000 0.280 249 G HA3 -0.381 3.578 3.960 -0.003 0.000 0.280 249 G C 0.743 175.689 174.900 0.076 0.000 1.029 249 G CA 0.507 45.630 45.100 0.038 0.000 0.840 249 G HN 0.448 nan 8.290 nan 0.000 0.505 250 F N 1.773 121.695 119.950 -0.046 0.000 2.005 250 F HA -0.301 4.224 4.527 -0.003 0.000 0.297 250 F C 2.948 178.719 175.800 -0.050 0.000 1.175 250 F CA 2.955 60.928 58.000 -0.044 0.000 1.192 250 F CB -0.451 38.525 39.000 -0.040 0.000 0.953 250 F HN 0.410 nan 8.300 nan 0.000 0.504 251 R N 0.593 121.087 120.500 -0.010 0.000 2.140 251 R HA -0.264 4.074 4.340 -0.003 0.000 0.250 251 R C 2.382 178.569 176.300 -0.188 0.000 1.150 251 R CA 1.998 57.997 56.100 -0.168 0.000 0.966 251 R CB -1.787 28.511 30.300 -0.003 0.000 0.869 251 R HN 0.499 nan 8.270 nan 0.000 0.445 252 S N 1.333 116.970 115.700 -0.105 0.000 2.359 252 S HA -0.155 4.314 4.470 -0.003 0.000 0.222 252 S C 2.197 176.711 174.600 -0.143 0.000 1.038 252 S CA 1.576 59.719 58.200 -0.096 0.000 1.051 252 S CB -0.369 62.799 63.200 -0.053 0.000 0.944 252 S HN 0.435 nan 8.310 nan 0.000 0.433 253 L N 0.899 122.026 121.223 -0.160 0.000 2.051 253 L HA -0.193 4.146 4.340 -0.003 0.000 0.214 253 L C 2.651 179.362 176.870 -0.265 0.000 1.076 253 L CA 1.718 56.449 54.840 -0.181 0.000 0.758 253 L CB -0.811 41.148 42.059 -0.168 0.000 0.890 253 L HN 0.413 nan 8.230 nan 0.000 0.433 254 L N -0.720 120.274 121.223 -0.382 0.000 2.042 254 L HA -0.255 4.084 4.340 -0.003 0.000 0.210 254 L C 2.603 179.277 176.870 -0.328 0.000 1.076 254 L CA 0.977 55.551 54.840 -0.443 0.000 0.749 254 L CB -0.479 41.287 42.059 -0.487 0.000 0.893 254 L HN 0.254 nan 8.230 nan 0.000 0.432 255 I N 0.073 120.509 120.570 -0.224 0.000 2.099 255 I HA -0.281 3.888 4.170 -0.003 0.000 0.239 255 I C 2.235 178.280 176.117 -0.119 0.000 1.066 255 I CA 1.471 62.684 61.300 -0.146 0.000 1.324 255 I CB -1.686 36.254 38.000 -0.100 0.000 1.037 255 I HN 0.308 nan 8.210 nan 0.000 0.401 256 N N 1.461 120.095 118.700 -0.110 0.000 2.069 256 N HA -0.215 4.523 4.740 -0.003 0.000 0.196 256 N C 1.898 177.368 175.510 -0.068 0.000 1.024 256 N CA 2.048 55.053 53.050 -0.075 0.000 0.869 256 N CB -0.566 37.879 38.487 -0.071 0.000 1.035 256 N HN 0.475 nan 8.380 nan 0.000 0.434 257 A N 0.558 123.301 122.820 -0.128 0.000 1.841 257 A HA -0.135 4.184 4.320 -0.003 0.000 0.216 257 A C 2.481 180.081 177.584 0.027 0.000 1.199 257 A CA 1.933 53.910 52.037 -0.099 0.000 0.621 257 A CB -1.100 17.644 19.000 -0.426 0.000 0.835 257 A HN 0.116 nan 8.150 nan 0.000 0.445 258 V N 0.123 120.008 119.914 -0.048 0.000 2.453 258 V HA -0.294 3.824 4.120 -0.003 0.000 0.252 258 V C 2.357 178.481 176.094 0.049 0.000 1.068 258 V CA 2.365 64.701 62.300 0.060 0.000 1.070 258 V CB -0.820 30.997 31.823 -0.010 0.000 0.664 258 V HN 0.625 nan 8.190 nan 0.000 0.461 259 E N -0.156 120.052 120.200 0.013 0.000 1.997 259 E HA -0.152 4.197 4.350 -0.003 0.000 0.196 259 E C 2.360 178.980 176.600 0.033 0.000 0.990 259 E CA 1.035 57.443 56.400 0.014 0.000 0.845 259 E CB -0.425 29.274 29.700 -0.001 0.000 0.795 259 E HN 0.444 nan 8.360 nan 0.000 0.479 260 A N 1.036 123.875 122.820 0.031 0.000 1.913 260 A HA -0.405 3.913 4.320 -0.003 0.000 0.236 260 A C 2.262 179.877 177.584 0.052 0.000 1.760 260 A CA 3.297 55.359 52.037 0.041 0.000 0.740 260 A CB -1.630 17.399 19.000 0.048 0.000 0.847 260 A HN 0.410 nan 8.150 nan 0.000 0.508 261 S N -1.588 114.160 115.700 0.080 0.000 2.365 261 S HA -0.270 4.198 4.470 -0.003 0.000 0.221 261 S C 2.090 176.712 174.600 0.038 0.000 1.037 261 S CA 2.099 60.335 58.200 0.059 0.000 1.060 261 S CB -1.327 61.917 63.200 0.073 0.000 0.974 261 S HN 1.137 nan 8.310 nan 0.000 0.427 262 C N 1.799 121.124 119.300 0.042 0.000 2.359 262 C HA -0.133 4.325 4.460 -0.003 0.000 0.279 262 C C 2.570 177.573 174.990 0.022 0.000 1.191 262 C CA 1.354 60.389 59.018 0.028 0.000 1.764 262 C CB -1.817 25.939 27.740 0.027 0.000 2.026 262 C HN 0.697 nan 8.230 nan 0.000 0.442 263 I N 0.909 121.493 120.570 0.023 0.000 2.103 263 I HA -0.237 3.931 4.170 -0.003 0.000 0.241 263 I C 2.666 178.797 176.117 0.022 0.000 1.036 263 I CA 2.473 63.785 61.300 0.020 0.000 1.300 263 I CB -1.634 36.378 38.000 0.020 0.000 1.010 263 I HN 0.484 nan 8.210 nan 0.000 0.406 264 R N 1.025 121.540 120.500 0.026 0.000 2.080 264 R HA -0.151 4.188 4.340 -0.003 0.000 0.236 264 R C 2.301 178.615 176.300 0.024 0.000 1.137 264 R CA 2.465 58.582 56.100 0.029 0.000 0.943 264 R CB -1.144 29.174 30.300 0.031 0.000 0.846 264 R HN 0.334 nan 8.270 nan 0.000 0.431 265 T N 0.264 114.828 114.554 0.017 0.000 2.760 265 T HA -0.204 4.144 4.350 -0.003 0.000 0.269 265 T C 1.839 176.543 174.700 0.006 0.000 1.047 265 T CA 1.956 64.060 62.100 0.006 0.000 1.139 265 T CB -0.256 68.614 68.868 0.004 0.000 0.855 265 T HN 0.301 nan 8.240 nan 0.000 0.471 266 R N 0.419 120.927 120.500 0.013 0.000 2.100 266 R HA 0.078 4.417 4.340 -0.003 0.000 0.220 266 R C 2.391 178.704 176.300 0.020 0.000 1.091 266 R CA 0.783 56.891 56.100 0.014 0.000 0.986 266 R CB 0.065 30.373 30.300 0.014 0.000 0.888 266 R HN 0.488 nan 8.270 nan 0.000 0.444 267 E N 0.292 120.509 120.200 0.027 0.000 2.418 267 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 267 E C 1.512 178.143 176.600 0.052 0.000 1.026 267 E CA 0.529 56.951 56.400 0.037 0.000 0.862 267 E CB 0.186 29.909 29.700 0.038 0.000 0.799 267 E HN 0.353 nan 8.360 nan 0.000 0.518 268 L N 0.733 121.983 121.223 0.045 0.000 2.209 268 L HA -0.121 4.218 4.340 -0.003 0.000 0.207 268 L C 2.660 179.545 176.870 0.026 0.000 1.094 268 L CA 0.839 55.713 54.840 0.058 0.000 0.790 268 L CB -0.247 41.813 42.059 0.001 0.000 0.932 268 L HN 0.162 nan 8.230 nan 0.000 0.447 269 Q N -1.023 118.781 119.800 0.006 0.000 2.389 269 Q HA -0.026 4.312 4.340 -0.003 0.000 0.204 269 Q C 1.522 177.540 176.000 0.030 0.000 0.944 269 Q CA 1.007 56.814 55.803 0.006 0.000 0.908 269 Q CB -0.095 28.643 28.738 0.001 0.000 1.002 269 Q HN 0.173 nan 8.270 nan 0.000 0.493 270 S N 0.105 115.827 115.700 0.037 0.000 2.701 270 S HA 0.216 4.685 4.470 -0.003 0.000 0.220 270 S C 1.063 175.694 174.600 0.053 0.000 0.954 270 S CA 0.403 58.626 58.200 0.039 0.000 0.936 270 S CB 0.037 63.257 63.200 0.033 0.000 0.777 270 S HN 0.432 nan 8.310 nan 0.000 0.518 271 M N -0.949 118.696 119.600 0.075 0.000 2.188 271 M HA 0.289 4.767 4.480 -0.003 0.000 0.310 271 M C 1.607 177.979 176.300 0.120 0.000 0.993 271 M CA 0.198 55.556 55.300 0.096 0.000 1.127 271 M CB 0.240 32.914 32.600 0.124 0.000 1.927 271 M HN 0.239 nan 8.290 nan 0.000 0.655 272 A N -0.080 122.810 122.820 0.118 0.000 2.251 272 A HA 0.067 4.386 4.320 -0.003 0.000 0.209 272 A C 0.327 177.960 177.584 0.081 0.000 1.187 272 A CA 0.639 52.749 52.037 0.122 0.000 0.823 272 A CB -0.138 18.903 19.000 0.069 0.000 0.846 272 A HN 0.248 nan 8.150 nan 0.000 0.486 273 D N 0.147 120.585 120.400 0.063 0.000 3.088 273 D HA 0.249 4.887 4.640 -0.003 0.000 0.310 273 D C 0.825 177.151 176.300 0.043 0.000 1.351 273 D CA 0.333 54.361 54.000 0.047 0.000 0.921 273 D CB 0.296 41.118 40.800 0.036 0.000 1.045 273 D HN 0.784 nan 8.370 nan 0.000 0.504 274 Q N -0.931 118.897 119.800 0.047 0.000 6.070 274 Q HA -0.065 4.274 4.340 -0.003 0.000 0.312 274 Q C -0.255 175.769 176.000 0.039 0.000 0.804 274 Q CA -0.438 55.388 55.803 0.037 0.000 0.725 274 Q CB 0.372 29.131 28.738 0.035 0.000 0.651 274 Q HN 0.146 nan 8.270 nan 0.000 0.691 275 E N 0.000 120.229 120.200 0.048 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.428 56.400 0.047 0.000 0.976 275 E CB 0.000 29.723 29.700 0.039 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440