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 2cw5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPVYFLSDFG LEDPYVAVVK AVLAEXAPGP AVVDLAHALP PQDLRRAAYA DATA SEQUENCE LFEALPYLPE GAVVLAVVDP GVGTARRAVA ALGRWTYVGP DNGLFTLAWL DATA SEQUENCE LDPPRRAFLL EPPXXXXXXX XXXXXXXXXX XXGRDVFAPA AAHLALGLPP DATA SEQUENCE EGLGPEVPVE TLARLPLALT EGPEGEVLTF DRFGNAITTL LRAPVGGFVE DATA SEQUENCE VGGRRVPVRR TFGEVPEGAP VAYLGSAGLL EVAVNRGSAR EALGLKEGXP DATA SEQUENCE VRLL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.328 176.300 0.047 0.000 0.893 2 R CA 0.000 56.121 56.100 0.036 0.000 0.921 2 R CB 0.000 30.324 30.300 0.040 0.000 0.687 3 P HA 0.280 nan 4.420 nan 0.000 0.274 3 P C -0.532 176.814 177.300 0.077 0.000 1.237 3 P CA -0.381 62.750 63.100 0.052 0.000 0.793 3 P CB 0.901 32.656 31.700 0.092 0.000 0.977 4 V N 2.630 122.524 119.914 -0.033 0.000 2.417 4 V HA 0.266 4.383 4.120 -0.004 0.000 0.291 4 V C -0.572 175.471 176.094 -0.085 0.000 1.024 4 V CA -0.459 61.852 62.300 0.018 0.000 0.861 4 V CB 0.762 32.576 31.823 -0.015 0.000 0.985 4 V HN 0.412 nan 8.190 nan 0.000 0.436 5 Y N 4.659 125.020 120.300 0.103 0.000 2.331 5 Y HA 0.551 5.098 4.550 -0.005 0.000 0.338 5 Y C -0.391 175.643 175.900 0.223 0.000 0.976 5 Y CA -0.510 57.667 58.100 0.127 0.000 1.137 5 Y CB 1.649 40.152 38.460 0.071 0.000 1.172 5 Y HN 0.603 nan 8.280 nan 0.000 0.478 6 F N 6.016 126.034 119.950 0.114 0.000 2.426 6 F HA 0.627 5.152 4.527 -0.004 0.000 0.348 6 F C -1.543 174.256 175.800 -0.001 0.000 1.124 6 F CA -1.982 56.088 58.000 0.117 0.000 1.008 6 F CB 0.780 39.878 39.000 0.163 0.000 1.139 6 F HN 0.422 nan 8.300 nan 0.000 0.452 7 L N 5.805 127.081 121.223 0.088 0.000 2.381 7 L HA 0.838 5.175 4.340 -0.004 0.000 0.268 7 L C -0.942 175.831 176.870 -0.161 0.000 0.997 7 L CA -0.063 54.626 54.840 -0.250 0.000 0.818 7 L CB 1.899 43.904 42.059 -0.089 0.000 1.310 7 L HN 0.783 nan 8.230 nan 0.000 0.416 8 S N 0.878 116.462 115.700 -0.193 0.000 2.655 8 S HA 0.391 4.858 4.470 -0.004 0.000 0.266 8 S C -1.195 173.408 174.600 0.006 0.000 1.149 8 S CA -0.083 58.159 58.200 0.070 0.000 0.818 8 S CB 1.335 64.802 63.200 0.445 0.000 1.130 8 S HN 0.748 nan 8.310 nan 0.000 0.476 9 D N -0.429 119.925 120.400 -0.076 0.000 2.501 9 D HA 0.249 4.887 4.640 -0.004 0.000 0.224 9 D C 0.423 176.627 176.300 -0.161 0.000 1.202 9 D CA -0.307 53.606 54.000 -0.145 0.000 0.829 9 D CB -0.591 40.075 40.800 -0.224 0.000 1.023 9 D HN 0.385 nan 8.370 nan 0.000 0.499 10 F N 2.071 122.054 119.950 0.055 0.000 2.367 10 F HA 0.315 4.837 4.527 -0.007 0.000 0.298 10 F C 1.736 177.558 175.800 0.035 0.000 1.094 10 F CA 1.243 59.276 58.000 0.056 0.000 1.409 10 F CB 0.003 39.074 39.000 0.118 0.000 1.064 10 F HN 0.232 nan 8.300 nan 0.000 0.528 11 G N -0.031 108.892 108.800 0.204 0.000 2.712 11 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.686 11 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.686 11 G C 0.293 175.243 174.900 0.083 0.000 1.181 11 G CA -0.516 44.656 45.100 0.121 0.000 0.762 11 G HN 0.159 nan 8.290 nan 0.000 0.641 12 L N 0.461 121.717 121.223 0.055 0.000 2.127 12 L HA -0.068 4.269 4.340 -0.004 0.000 0.211 12 L C 2.611 179.469 176.870 -0.020 0.000 1.089 12 L CA 2.073 56.906 54.840 -0.011 0.000 0.757 12 L CB -0.170 41.903 42.059 0.024 0.000 0.899 12 L HN 0.816 nan 8.230 nan 0.000 0.434 13 E N -1.020 119.189 120.200 0.014 0.000 2.482 13 E HA -0.082 4.266 4.350 -0.004 0.000 0.196 13 E C 0.431 177.046 176.600 0.025 0.000 1.047 13 E CA -0.167 56.242 56.400 0.015 0.000 0.869 13 E CB 0.037 29.751 29.700 0.023 0.000 0.836 13 E HN 0.334 nan 8.360 nan 0.000 0.520 14 D N 1.444 121.870 120.400 0.044 0.000 2.351 14 D HA 0.002 4.639 4.640 -0.004 0.000 0.251 14 D C -1.403 174.908 176.300 0.018 0.000 1.137 14 D CA -1.953 52.088 54.000 0.068 0.000 0.879 14 D CB 1.381 42.280 40.800 0.164 0.000 1.181 14 D HN -0.089 nan 8.370 nan 0.000 0.448 15 P HA -0.192 nan 4.420 nan 0.000 0.221 15 P C 1.319 178.605 177.300 -0.024 0.000 1.145 15 P CA 0.742 63.840 63.100 -0.003 0.000 0.795 15 P CB -0.005 31.703 31.700 0.013 0.000 0.775 16 Y N 1.544 121.751 120.300 -0.155 0.000 2.207 16 Y HA -0.186 4.360 4.550 -0.006 0.000 0.287 16 Y C 2.193 178.007 175.900 -0.144 0.000 1.156 16 Y CA 1.172 59.131 58.100 -0.234 0.000 1.182 16 Y CB -1.068 37.046 38.460 -0.577 0.000 0.979 16 Y HN -0.278 nan 8.280 nan 0.000 0.521 17 V N 0.395 120.175 119.914 -0.224 0.000 2.343 17 V HA -0.324 3.794 4.120 -0.004 0.000 0.247 17 V C 2.687 178.698 176.094 -0.138 0.000 1.051 17 V CA 1.841 64.029 62.300 -0.187 0.000 1.036 17 V CB -1.608 30.027 31.823 -0.314 0.000 0.654 17 V HN 0.555 nan 8.190 nan 0.000 0.451 18 A N -0.355 122.388 122.820 -0.128 0.000 1.930 18 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 18 A C 2.394 179.904 177.584 -0.124 0.000 1.175 18 A CA 1.842 53.823 52.037 -0.093 0.000 0.627 18 A CB -0.598 18.366 19.000 -0.061 0.000 0.815 18 A HN 0.325 nan 8.150 nan 0.000 0.443 19 V N -0.338 119.475 119.914 -0.168 0.000 2.295 19 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 19 V C 2.591 178.544 176.094 -0.235 0.000 1.049 19 V CA 2.039 64.237 62.300 -0.170 0.000 1.024 19 V CB -0.794 30.942 31.823 -0.145 0.000 0.648 19 V HN 0.371 nan 8.190 nan 0.000 0.447 20 V N -0.219 119.453 119.914 -0.404 0.000 2.287 20 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 20 V C 2.434 178.353 176.094 -0.292 0.000 1.053 20 V CA 2.262 64.298 62.300 -0.440 0.000 1.027 20 V CB -0.741 30.635 31.823 -0.745 0.000 0.646 20 V HN 0.544 nan 8.190 nan 0.000 0.447 21 K N 0.005 120.287 120.400 -0.196 0.000 2.097 21 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 21 K C 2.257 178.800 176.600 -0.095 0.000 1.049 21 K CA 1.432 57.652 56.287 -0.112 0.000 0.933 21 K CB -0.380 32.096 32.500 -0.039 0.000 0.717 21 K HN 0.504 nan 8.250 nan 0.000 0.442 22 A N 0.857 123.620 122.820 -0.096 0.000 1.898 22 A HA -0.091 4.226 4.320 -0.004 0.000 0.216 22 A C 2.337 179.879 177.584 -0.071 0.000 1.181 22 A CA 1.158 53.152 52.037 -0.071 0.000 0.620 22 A CB -0.507 18.456 19.000 -0.062 0.000 0.819 22 A HN 0.057 nan 8.150 nan 0.000 0.442 23 V N 0.231 120.090 119.914 -0.091 0.000 2.343 23 V HA -0.242 3.875 4.120 -0.004 0.000 0.247 23 V C 2.505 178.557 176.094 -0.070 0.000 1.051 23 V CA 1.906 64.161 62.300 -0.074 0.000 1.036 23 V CB -0.752 31.021 31.823 -0.083 0.000 0.654 23 V HN 0.564 nan 8.190 nan 0.000 0.451 24 L N 0.081 121.247 121.223 -0.095 0.000 2.201 24 L HA -0.043 4.294 4.340 -0.004 0.000 0.212 24 L C 2.275 179.110 176.870 -0.059 0.000 1.105 24 L CA 1.271 56.062 54.840 -0.082 0.000 0.775 24 L CB -0.522 41.470 42.059 -0.113 0.000 0.913 24 L HN 0.352 nan 8.230 nan 0.000 0.440 25 A N -1.018 121.769 122.820 -0.056 0.000 2.307 25 A HA 0.043 4.361 4.320 -0.004 0.000 0.218 25 A C 1.001 178.564 177.584 -0.035 0.000 1.228 25 A CA -0.178 51.834 52.037 -0.042 0.000 0.857 25 A CB -0.239 18.738 19.000 -0.039 0.000 0.897 25 A HN 0.344 nan 8.150 nan 0.000 0.495 29 P HA 0.715 nan 4.420 nan 0.000 0.284 29 P C 0.055 177.341 177.300 -0.023 0.000 1.253 29 P CA 0.068 63.157 63.100 -0.019 0.000 0.800 29 P CB 1.544 33.233 31.700 -0.018 0.000 0.961 30 G N 1.738 110.524 108.800 -0.023 0.000 2.630 30 G HA2 0.634 4.591 3.960 -0.004 0.000 0.296 30 G HA3 0.634 4.591 3.960 -0.004 0.000 0.296 30 G C -2.755 172.129 174.900 -0.026 0.000 1.285 30 G CA -1.065 44.019 45.100 -0.027 0.000 0.958 30 G HN 0.587 nan 8.290 nan 0.000 0.479 31 P HA 0.483 nan 4.420 nan 0.000 0.278 31 P C -0.220 177.056 177.300 -0.040 0.000 1.238 31 P CA -0.095 62.987 63.100 -0.029 0.000 0.794 31 P CB 1.499 33.183 31.700 -0.027 0.000 0.955 32 A N 2.346 125.140 122.820 -0.044 0.000 2.440 32 A HA 0.385 4.702 4.320 -0.004 0.000 0.251 32 A C -0.019 177.499 177.584 -0.110 0.000 1.089 32 A CA -0.341 51.657 52.037 -0.065 0.000 0.779 32 A CB 0.019 18.983 19.000 -0.060 0.000 1.022 32 A HN 0.382 nan 8.150 nan 0.000 0.492 33 V N 4.100 123.952 119.914 -0.104 0.000 2.378 33 V HA 0.380 4.497 4.120 -0.004 0.000 0.288 33 V C -0.338 175.680 176.094 -0.127 0.000 1.016 33 V CA -0.433 61.800 62.300 -0.111 0.000 0.840 33 V CB 1.353 33.151 31.823 -0.041 0.000 0.994 33 V HN 0.631 nan 8.190 nan 0.000 0.431 34 V N 3.856 123.611 119.914 -0.265 0.000 2.417 34 V HA 0.429 4.546 4.120 -0.004 0.000 0.291 34 V C -0.350 175.722 176.094 -0.037 0.000 1.024 34 V CA -0.786 61.377 62.300 -0.227 0.000 0.861 34 V CB 1.988 33.499 31.823 -0.520 0.000 0.985 34 V HN 0.775 nan 8.190 nan 0.000 0.436 35 D N 4.110 124.545 120.400 0.058 0.000 2.312 35 D HA 0.278 4.916 4.640 -0.004 0.000 0.252 35 D C 0.874 177.169 176.300 -0.009 0.000 1.150 35 D CA -0.042 53.996 54.000 0.062 0.000 0.870 35 D CB 2.268 43.128 40.800 0.100 0.000 1.153 35 D HN 0.325 nan 8.370 nan 0.000 0.457 36 L N 1.438 122.623 121.223 -0.063 0.000 2.049 36 L HA 0.123 4.461 4.340 -0.004 0.000 0.203 36 L C 0.939 177.714 176.870 -0.158 0.000 1.074 36 L CA 0.880 55.694 54.840 -0.043 0.000 0.749 36 L CB -0.004 42.043 42.059 -0.021 0.000 0.907 36 L HN 0.483 nan 8.230 nan 0.000 0.439 37 A N -2.504 120.099 122.820 -0.360 0.000 2.586 37 A HA 0.430 4.748 4.320 -0.004 0.000 0.298 37 A C -0.776 176.445 177.584 -0.605 0.000 1.013 37 A CA -0.670 51.163 52.037 -0.340 0.000 0.707 37 A CB 0.296 19.186 19.000 -0.182 0.000 1.276 37 A HN 0.177 nan 8.150 nan 0.000 0.414 38 H N 0.583 119.585 119.070 -0.114 0.000 3.360 38 H HA 0.348 4.901 4.556 -0.005 0.000 0.262 38 H C 1.221 176.512 175.328 -0.061 0.000 1.149 38 H CA 0.872 56.850 56.048 -0.117 0.000 1.181 38 H CB 1.250 30.933 29.762 -0.131 0.000 1.564 38 H HN 0.832 nan 8.280 nan 0.000 0.565 39 A N 1.408 124.237 122.820 0.015 0.000 2.577 39 A HA 0.281 4.598 4.320 -0.004 0.000 0.280 39 A C 0.675 178.238 177.584 -0.035 0.000 1.331 39 A CA -0.285 51.752 52.037 -0.000 0.000 0.935 39 A CB -0.450 18.547 19.000 -0.004 0.000 1.082 39 A HN 0.119 nan 8.150 nan 0.000 0.525 40 L N 0.709 121.900 121.223 -0.055 0.000 2.483 40 L HA 0.151 4.489 4.340 -0.004 0.000 0.276 40 L C -2.086 174.747 176.870 -0.061 0.000 1.213 40 L CA -1.605 53.196 54.840 -0.064 0.000 0.843 40 L CB 0.315 42.324 42.059 -0.083 0.000 1.107 40 L HN 0.121 nan 8.230 nan 0.000 0.487 41 P HA 0.026 nan 4.420 nan 0.000 0.262 41 P C -2.412 174.844 177.300 -0.073 0.000 1.182 41 P CA -0.659 62.410 63.100 -0.051 0.000 0.761 41 P CB -0.059 31.622 31.700 -0.032 0.000 0.795 42 P HA -0.092 nan 4.420 nan 0.000 0.260 42 P C 0.092 177.329 177.300 -0.105 0.000 1.172 42 P CA 0.887 63.921 63.100 -0.110 0.000 0.760 42 P CB 0.020 31.666 31.700 -0.089 0.000 0.773 43 Q N -0.351 119.366 119.800 -0.138 0.000 2.406 43 Q HA -0.248 4.089 4.340 -0.004 0.000 0.236 43 Q C -0.054 175.891 176.000 -0.092 0.000 0.799 43 Q CA 1.157 56.890 55.803 -0.117 0.000 1.286 43 Q CB -2.367 26.316 28.738 -0.093 0.000 1.615 43 Q HN 0.581 nan 8.270 nan 0.000 0.621 44 D N 0.710 121.057 120.400 -0.087 0.000 2.483 44 D HA 0.239 4.876 4.640 -0.004 0.000 0.220 44 D C 1.248 177.498 176.300 -0.082 0.000 1.173 44 D CA -0.111 53.849 54.000 -0.067 0.000 0.964 44 D CB -0.051 40.721 40.800 -0.046 0.000 1.046 44 D HN 0.242 nan 8.370 nan 0.000 0.517 45 L N 2.578 123.747 121.223 -0.090 0.000 2.131 45 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 45 L C 2.451 179.260 176.870 -0.101 0.000 1.092 45 L CA 0.836 55.609 54.840 -0.111 0.000 0.759 45 L CB -0.081 41.913 42.059 -0.108 0.000 0.903 45 L HN 0.242 nan 8.230 nan 0.000 0.435 46 R N -0.309 120.142 120.500 -0.081 0.000 2.066 46 R HA -0.168 4.170 4.340 -0.004 0.000 0.232 46 R C 2.412 178.684 176.300 -0.046 0.000 1.131 46 R CA 1.174 57.227 56.100 -0.079 0.000 0.955 46 R CB -0.306 29.938 30.300 -0.094 0.000 0.851 46 R HN 0.109 nan 8.270 nan 0.000 0.432 47 R N 1.158 121.638 120.500 -0.034 0.000 2.081 47 R HA -0.064 4.274 4.340 -0.004 0.000 0.235 47 R C 1.997 178.308 176.300 0.018 0.000 1.131 47 R CA 1.862 57.970 56.100 0.014 0.000 0.960 47 R CB -0.608 29.695 30.300 0.005 0.000 0.856 47 R HN 0.245 nan 8.270 nan 0.000 0.436 48 A N 0.201 122.992 122.820 -0.049 0.000 1.898 48 A HA 0.016 4.334 4.320 -0.004 0.000 0.216 48 A C 2.387 179.914 177.584 -0.094 0.000 1.181 48 A CA 1.641 53.624 52.037 -0.090 0.000 0.620 48 A CB -1.093 17.820 19.000 -0.144 0.000 0.819 48 A HN 0.481 nan 8.150 nan 0.000 0.442 49 A N -1.388 121.373 122.820 -0.098 0.000 1.908 49 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 49 A C 2.165 179.756 177.584 0.012 0.000 1.181 49 A CA 1.844 53.822 52.037 -0.097 0.000 0.627 49 A CB -0.832 18.102 19.000 -0.110 0.000 0.818 49 A HN 0.741 nan 8.150 nan 0.000 0.445 50 Y N 0.594 120.852 120.300 -0.070 0.000 2.200 50 Y HA -0.017 4.530 4.550 -0.005 0.000 0.290 50 Y C 2.642 178.581 175.900 0.064 0.000 1.137 50 Y CA 0.879 58.978 58.100 -0.003 0.000 1.163 50 Y CB -0.714 37.717 38.460 -0.047 0.000 0.988 50 Y HN 0.308 nan 8.280 nan 0.000 0.518 51 A N 0.455 123.206 122.820 -0.115 0.000 1.908 51 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 51 A C 2.347 179.827 177.584 -0.173 0.000 1.181 51 A CA 1.995 53.919 52.037 -0.188 0.000 0.627 51 A CB -1.180 17.760 19.000 -0.100 0.000 0.818 51 A HN 0.549 nan 8.150 nan 0.000 0.445 52 L N -2.298 118.865 121.223 -0.100 0.000 2.046 52 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 52 L C 2.494 179.316 176.870 -0.080 0.000 1.077 52 L CA 1.584 56.385 54.840 -0.065 0.000 0.747 52 L CB -0.589 41.469 42.059 -0.003 0.000 0.896 52 L HN 0.499 nan 8.230 nan 0.000 0.432 53 F N 1.238 121.065 119.950 -0.206 0.000 2.126 53 F HA -0.230 4.294 4.527 -0.005 0.000 0.299 53 F C 2.427 178.081 175.800 -0.242 0.000 1.096 53 F CA 1.704 59.590 58.000 -0.190 0.000 1.255 53 F CB -0.153 38.779 39.000 -0.114 0.000 0.997 53 F HN 0.062 nan 8.300 nan 0.000 0.479 54 E N -0.035 119.970 120.200 -0.326 0.000 2.085 54 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 54 E C 2.290 178.767 176.600 -0.206 0.000 0.994 54 E CA 1.198 57.393 56.400 -0.341 0.000 0.801 54 E CB -0.395 29.067 29.700 -0.397 0.000 0.743 54 E HN 0.512 nan 8.360 nan 0.000 0.453 55 A N 0.758 123.456 122.820 -0.204 0.000 1.935 55 A HA -0.048 4.270 4.320 -0.004 0.000 0.214 55 A C 2.065 179.497 177.584 -0.253 0.000 1.178 55 A CA 0.265 52.213 52.037 -0.148 0.000 0.640 55 A CB -0.391 18.513 19.000 -0.161 0.000 0.825 55 A HN 0.173 nan 8.150 nan 0.000 0.447 56 L N 0.736 121.711 121.223 -0.413 0.000 2.010 56 L HA -0.161 4.176 4.340 -0.004 0.000 0.219 56 L C -0.837 175.522 176.870 -0.851 0.000 1.077 56 L CA 2.772 57.178 54.840 -0.724 0.000 0.773 56 L CB -1.254 40.384 42.059 -0.702 0.000 0.892 56 L HN 0.194 nan 8.230 nan 0.000 0.436 57 P HA -0.174 nan 4.420 nan 0.000 0.221 57 P C 0.580 177.507 177.300 -0.621 0.000 1.145 57 P CA 1.583 64.308 63.100 -0.625 0.000 0.795 57 P CB -0.135 31.092 31.700 -0.788 0.000 0.775 58 Y N -2.073 118.123 120.300 -0.173 0.000 2.458 58 Y HA 0.213 4.760 4.550 -0.005 0.000 0.256 58 Y C 1.178 177.020 175.900 -0.096 0.000 1.159 58 Y CA -0.412 57.632 58.100 -0.093 0.000 1.261 58 Y CB -0.358 38.037 38.460 -0.108 0.000 1.119 58 Y HN -0.160 nan 8.280 nan 0.000 0.524 59 L N 2.141 123.303 121.223 -0.102 0.000 2.395 59 L HA 0.291 4.628 4.340 -0.004 0.000 0.269 59 L C -2.184 174.815 176.870 0.214 0.000 1.133 59 L CA -2.136 52.609 54.840 -0.158 0.000 0.812 59 L CB 0.324 42.085 42.059 -0.496 0.000 1.125 59 L HN -0.164 nan 8.230 nan 0.000 0.452 60 P HA -0.012 nan 4.420 nan 0.000 0.264 60 P C -0.596 176.852 177.300 0.247 0.000 1.183 60 P CA -0.091 63.130 63.100 0.202 0.000 0.763 60 P CB 0.431 32.243 31.700 0.186 0.000 0.807 61 E N 1.843 122.067 120.200 0.040 0.000 2.452 61 E HA 0.260 4.607 4.350 -0.004 0.000 0.261 61 E C 1.498 177.973 176.600 -0.208 0.000 0.987 61 E CA 1.886 58.096 56.400 -0.317 0.000 0.926 61 E CB -0.419 29.088 29.700 -0.322 0.000 0.934 61 E HN 0.693 nan 8.360 nan 0.000 0.452 62 G N 2.236 110.844 108.800 -0.321 0.000 2.176 62 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.253 62 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.253 62 G C 0.449 175.379 174.900 0.049 0.000 0.979 62 G CA 0.057 45.091 45.100 -0.109 0.000 0.641 62 G HN 0.867 nan 8.290 nan 0.000 0.530 63 A N -0.321 122.618 122.820 0.198 0.000 2.466 63 A HA 0.556 4.873 4.320 -0.004 0.000 0.238 63 A C 0.699 178.380 177.584 0.161 0.000 1.074 63 A CA 0.702 52.884 52.037 0.241 0.000 0.774 63 A CB 0.680 19.877 19.000 0.329 0.000 1.015 63 A HN 1.184 nan 8.150 nan 0.000 0.498 64 V N 3.197 123.198 119.914 0.145 0.000 2.385 64 V HA 0.231 4.349 4.120 -0.004 0.000 0.269 64 V C -0.043 176.127 176.094 0.127 0.000 1.043 64 V CA -0.314 62.036 62.300 0.082 0.000 0.906 64 V CB 1.114 32.983 31.823 0.078 0.000 0.995 64 V HN 0.555 nan 8.190 nan 0.000 0.467 65 V N 7.067 127.007 119.914 0.044 0.000 2.334 65 V HA 0.291 4.409 4.120 -0.004 0.000 0.267 65 V C -0.124 176.138 176.094 0.280 0.000 1.040 65 V CA -0.389 62.007 62.300 0.160 0.000 0.866 65 V CB 1.205 33.085 31.823 0.096 0.000 1.019 65 V HN 0.643 nan 8.190 nan 0.000 0.468 66 L N 5.938 127.345 121.223 0.306 0.000 2.262 66 L HA 0.814 5.151 4.340 -0.004 0.000 0.288 66 L C 0.233 177.354 176.870 0.417 0.000 1.035 66 L CA -0.114 54.919 54.840 0.322 0.000 0.820 66 L CB 0.812 42.970 42.059 0.165 0.000 1.204 66 L HN 0.646 nan 8.230 nan 0.000 0.424 67 A N 5.143 128.172 122.820 0.349 0.000 2.332 67 A HA 0.733 5.050 4.320 -0.004 0.000 0.300 67 A C -1.213 176.352 177.584 -0.031 0.000 1.153 67 A CA -0.504 51.619 52.037 0.145 0.000 0.764 67 A CB 1.372 20.322 19.000 -0.083 0.000 1.174 67 A HN 0.453 nan 8.150 nan 0.000 0.467 68 V N 3.741 123.710 119.914 0.092 0.000 2.276 68 V HA 0.316 4.433 4.120 -0.004 0.000 0.268 68 V C -0.581 175.540 176.094 0.046 0.000 1.032 68 V CA -0.362 61.959 62.300 0.034 0.000 0.810 68 V CB 0.933 32.962 31.823 0.343 0.000 1.060 68 V HN 0.603 nan 8.190 nan 0.000 0.446 69 V N 3.024 122.864 119.914 -0.123 0.000 2.325 69 V HA 0.442 4.559 4.120 -0.004 0.000 0.280 69 V C -0.591 175.413 176.094 -0.150 0.000 1.016 69 V CA -0.239 61.955 62.300 -0.177 0.000 0.818 69 V CB 1.775 33.484 31.823 -0.189 0.000 1.019 69 V HN 0.794 nan 8.190 nan 0.000 0.434 70 D N 6.640 126.962 120.400 -0.131 0.000 2.517 70 D HA 0.361 4.999 4.640 -0.004 0.000 0.301 70 D C -1.150 175.116 176.300 -0.056 0.000 1.202 70 D CA -1.728 52.248 54.000 -0.041 0.000 0.910 70 D CB 1.631 42.480 40.800 0.083 0.000 1.021 70 D HN 0.256 nan 8.370 nan 0.000 0.499 71 P HA 0.001 nan 4.420 nan 0.000 0.228 71 P C 1.111 178.395 177.300 -0.025 0.000 1.151 71 P CA 0.370 63.431 63.100 -0.064 0.000 0.770 71 P CB 0.261 31.921 31.700 -0.067 0.000 0.786 72 G N 0.569 109.368 108.800 -0.002 0.000 3.332 72 G HA2 0.157 4.115 3.960 -0.004 0.000 0.242 72 G HA3 0.157 4.115 3.960 -0.004 0.000 0.242 72 G C 0.375 175.295 174.900 0.032 0.000 1.276 72 G CA -0.273 44.838 45.100 0.019 0.000 0.988 72 G HN 0.087 nan 8.290 nan 0.000 0.517 73 V N 0.736 120.665 119.914 0.024 0.000 2.681 73 V HA 0.254 4.371 4.120 -0.004 0.000 0.306 73 V C 1.739 177.851 176.094 0.031 0.000 1.077 73 V CA 1.373 63.695 62.300 0.036 0.000 1.224 73 V CB 0.156 31.994 31.823 0.025 0.000 0.879 73 V HN 0.837 nan 8.190 nan 0.000 0.494 74 G N 3.505 112.326 108.800 0.035 0.000 2.283 74 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.280 74 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.280 74 G C 0.241 175.156 174.900 0.024 0.000 1.029 74 G CA 0.731 45.847 45.100 0.027 0.000 0.840 74 G HN 1.481 nan 8.290 nan 0.000 0.505 75 T N -3.822 110.749 114.554 0.030 0.000 2.887 75 T HA 0.819 5.167 4.350 -0.004 0.000 0.292 75 T C 0.114 174.834 174.700 0.033 0.000 1.087 75 T CA 0.149 62.266 62.100 0.027 0.000 1.009 75 T CB 2.008 70.891 68.868 0.025 0.000 1.203 75 T HN 1.718 nan 8.240 nan 0.000 0.518 76 A N 1.937 124.775 122.820 0.030 0.000 2.438 76 A HA 0.666 4.983 4.320 -0.004 0.000 0.280 76 A C 0.397 178.008 177.584 0.045 0.000 1.160 76 A CA -0.427 51.631 52.037 0.034 0.000 0.821 76 A CB -0.832 18.185 19.000 0.028 0.000 1.101 76 A HN 1.163 nan 8.150 nan 0.000 0.515 77 R N 1.664 122.199 120.500 0.059 0.000 2.579 77 R HA 0.458 4.795 4.340 -0.004 0.000 0.260 77 R C -1.151 175.209 176.300 0.100 0.000 1.103 77 R CA -0.636 55.512 56.100 0.080 0.000 0.942 77 R CB 0.678 31.030 30.300 0.088 0.000 1.251 77 R HN 0.558 nan 8.270 nan 0.000 0.450 78 R N 1.612 122.181 120.500 0.114 0.000 2.641 78 R HA 0.623 4.960 4.340 -0.004 0.000 0.269 78 R C -0.340 176.079 176.300 0.200 0.000 1.074 78 R CA -0.043 56.135 56.100 0.130 0.000 1.133 78 R CB 1.240 31.615 30.300 0.125 0.000 1.029 78 R HN 0.745 nan 8.270 nan 0.000 0.488 79 A N 2.225 125.157 122.820 0.187 0.000 2.288 79 A HA 0.562 4.880 4.320 -0.004 0.000 0.320 79 A C -0.306 177.456 177.584 0.297 0.000 1.217 79 A CA -0.622 51.593 52.037 0.297 0.000 0.840 79 A CB 0.934 19.926 19.000 -0.013 0.000 1.179 79 A HN 0.543 nan 8.150 nan 0.000 0.504 80 V N -1.290 118.875 119.914 0.417 0.000 3.160 80 V HA 1.002 5.120 4.120 -0.004 0.000 0.310 80 V C -0.204 176.128 176.094 0.396 0.000 1.181 80 V CA -0.516 61.996 62.300 0.352 0.000 1.047 80 V CB 1.443 33.455 31.823 0.315 0.000 1.068 80 V HN 1.843 nan 8.190 nan 0.000 0.441 81 A N 1.018 124.046 122.820 0.347 0.000 2.371 81 A HA 1.039 5.356 4.320 -0.004 0.000 0.311 81 A C -0.220 177.569 177.584 0.342 0.000 1.068 81 A CA -0.206 52.030 52.037 0.333 0.000 0.744 81 A CB 1.476 20.638 19.000 0.270 0.000 1.239 81 A HN 2.437 nan 8.150 nan 0.000 0.435 82 A N 2.143 125.158 122.820 0.325 0.000 2.371 82 A HA 0.762 5.080 4.320 -0.004 0.000 0.311 82 A C -1.033 176.745 177.584 0.324 0.000 1.068 82 A CA -0.432 51.763 52.037 0.263 0.000 0.744 82 A CB 0.888 19.992 19.000 0.173 0.000 1.239 82 A HN 0.837 nan 8.150 nan 0.000 0.435 83 L N 2.498 123.862 121.223 0.234 0.000 2.333 83 L HA 0.760 5.097 4.340 -0.004 0.000 0.280 83 L C 0.711 177.682 176.870 0.168 0.000 1.004 83 L CA -0.307 54.656 54.840 0.205 0.000 0.820 83 L CB 1.780 43.954 42.059 0.192 0.000 1.247 83 L HN 0.932 nan 8.230 nan 0.000 0.416 84 G N 1.567 110.489 108.800 0.203 0.000 3.039 84 G HA2 0.220 4.178 3.960 -0.004 0.000 0.202 84 G HA3 0.220 4.178 3.960 -0.004 0.000 0.202 84 G C 0.290 175.231 174.900 0.069 0.000 1.151 84 G CA -0.419 44.785 45.100 0.175 0.000 0.836 84 G HN 0.555 nan 8.290 nan 0.000 0.598 85 R N -1.398 119.117 120.500 0.024 0.000 2.115 85 R HA 0.044 4.382 4.340 -0.004 0.000 0.230 85 R C 0.015 176.025 176.300 -0.484 0.000 1.111 85 R CA 0.827 56.732 56.100 -0.325 0.000 0.976 85 R CB 0.010 29.951 30.300 -0.599 0.000 0.870 85 R HN 0.441 nan 8.270 nan 0.000 0.445 86 W N -0.501 120.787 121.300 -0.019 0.000 2.762 86 W HA 0.361 5.018 4.660 -0.006 0.000 0.355 86 W C -0.671 175.628 176.519 -0.367 0.000 1.124 86 W CA -0.776 56.446 57.345 -0.205 0.000 1.141 86 W CB 1.358 30.642 29.460 -0.293 0.000 1.432 86 W HN -0.238 nan 8.180 nan 0.000 0.586 87 T N 1.408 115.812 114.554 -0.250 0.000 2.856 87 T HA 0.538 4.885 4.350 -0.004 0.000 0.283 87 T C -1.420 172.950 174.700 -0.551 0.000 1.008 87 T CA -0.262 61.683 62.100 -0.257 0.000 0.997 87 T CB 1.044 69.887 68.868 -0.042 0.000 0.992 87 T HN 0.066 nan 8.240 nan 0.000 0.454 88 Y N 0.619 120.933 120.300 0.022 0.000 2.425 88 Y HA 0.648 5.194 4.550 -0.006 0.000 0.344 88 Y C -0.364 175.507 175.900 -0.048 0.000 0.969 88 Y CA -1.156 56.810 58.100 -0.223 0.000 1.052 88 Y CB 1.643 39.628 38.460 -0.793 0.000 1.215 88 Y HN 0.259 nan 8.280 nan 0.000 0.451 89 V N 2.622 122.680 119.914 0.241 0.000 2.482 89 V HA 0.946 5.063 4.120 -0.004 0.000 0.295 89 V C -0.027 176.361 176.094 0.491 0.000 1.026 89 V CA -0.341 62.181 62.300 0.371 0.000 0.856 89 V CB 1.216 33.224 31.823 0.309 0.000 1.001 89 V HN 1.032 nan 8.190 nan 0.000 0.424 90 G N 5.554 114.671 108.800 0.528 0.000 2.342 90 G HA2 0.532 4.490 3.960 -0.004 0.000 0.297 90 G HA3 0.532 4.490 3.960 -0.004 0.000 0.297 90 G C -3.498 171.587 174.900 0.307 0.000 1.313 90 G CA -0.711 44.474 45.100 0.143 0.000 0.830 90 G HN 0.445 nan 8.290 nan 0.000 0.506 91 P HA 0.214 nan 4.420 nan 0.000 0.271 91 P C -0.917 176.532 177.300 0.247 0.000 1.218 91 P CA 0.132 63.400 63.100 0.281 0.000 0.780 91 P CB 1.438 33.228 31.700 0.151 0.000 0.901 92 D N 2.353 122.917 120.400 0.274 0.000 2.713 92 D HA 0.021 4.659 4.640 -0.004 0.000 0.229 92 D C 0.401 176.802 176.300 0.169 0.000 1.136 92 D CA -0.133 54.026 54.000 0.265 0.000 1.010 92 D CB -1.149 39.799 40.800 0.247 0.000 1.084 92 D HN 0.214 nan 8.370 nan 0.000 0.495 93 N N 0.697 119.458 118.700 0.103 0.000 2.238 93 N HA 0.187 4.924 4.740 -0.004 0.000 0.235 93 N C 1.212 176.723 175.510 0.002 0.000 1.209 93 N CA 0.015 53.091 53.050 0.043 0.000 0.879 93 N CB 0.552 39.043 38.487 0.007 0.000 1.136 93 N HN 0.189 nan 8.380 nan 0.000 0.517 94 G N 0.456 109.266 108.800 0.016 0.000 2.175 94 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.244 94 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.244 94 G C 0.681 175.468 174.900 -0.188 0.000 0.982 94 G CA 0.344 45.425 45.100 -0.032 0.000 0.641 94 G HN 0.352 nan 8.290 nan 0.000 0.527 95 L N -0.103 120.940 121.223 -0.300 0.000 2.081 95 L HA 0.171 4.508 4.340 -0.004 0.000 0.212 95 L C 2.141 178.635 176.870 -0.627 0.000 1.080 95 L CA 2.458 57.010 54.840 -0.480 0.000 0.754 95 L CB -0.543 41.122 42.059 -0.658 0.000 0.893 95 L HN 0.243 nan 8.230 nan 0.000 0.433 96 F N -0.963 118.599 119.950 -0.646 0.000 2.773 96 F HA 0.095 4.617 4.527 -0.008 0.000 0.304 96 F C 2.131 177.295 175.800 -1.060 0.000 1.129 96 F CA 0.485 57.821 58.000 -1.108 0.000 1.378 96 F CB -1.346 36.408 39.000 -2.077 0.000 1.095 96 F HN -0.037 nan 8.300 nan 0.000 0.565 97 T N 0.809 115.127 114.554 -0.394 0.000 2.624 97 T HA -0.248 4.099 4.350 -0.004 0.000 0.268 97 T C 2.208 176.889 174.700 -0.031 0.000 1.041 97 T CA 1.716 63.757 62.100 -0.098 0.000 1.159 97 T CB -0.436 68.405 68.868 -0.045 0.000 0.863 97 T HN 0.278 nan 8.240 nan 0.000 0.434 98 L N 0.498 121.681 121.223 -0.067 0.000 2.156 98 L HA 0.032 4.369 4.340 -0.004 0.000 0.208 98 L C 3.036 180.009 176.870 0.171 0.000 1.095 98 L CA 0.929 55.775 54.840 0.010 0.000 0.770 98 L CB -0.677 41.333 42.059 -0.081 0.000 0.914 98 L HN 0.238 nan 8.230 nan 0.000 0.439 99 A N -0.360 122.484 122.820 0.040 0.000 1.933 99 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 99 A C 1.875 179.530 177.584 0.118 0.000 1.175 99 A CA 1.131 53.192 52.037 0.039 0.000 0.628 99 A CB -0.703 18.249 19.000 -0.081 0.000 0.814 99 A HN 0.517 nan 8.150 nan 0.000 0.444 100 W N -0.107 121.172 121.300 -0.035 0.000 2.699 100 W HA 0.109 4.764 4.660 -0.008 0.000 0.249 100 W C 1.708 178.250 176.519 0.038 0.000 1.280 100 W CA 0.058 57.371 57.345 -0.052 0.000 1.345 100 W CB -0.920 28.485 29.460 -0.091 0.000 1.128 100 W HN 0.288 nan 8.180 nan 0.000 0.642 101 L N -0.614 120.774 121.223 0.274 0.000 2.131 101 L HA -0.139 4.199 4.340 -0.004 0.000 0.206 101 L C 2.240 179.243 176.870 0.221 0.000 1.087 101 L CA 0.894 55.860 54.840 0.209 0.000 0.767 101 L CB -0.681 41.479 42.059 0.168 0.000 0.917 101 L HN -0.116 nan 8.230 nan 0.000 0.441 102 L N -0.977 120.401 121.223 0.258 0.000 2.179 102 L HA -0.030 4.307 4.340 -0.004 0.000 0.208 102 L C 0.361 177.397 176.870 0.276 0.000 1.096 102 L CA 0.632 55.609 54.840 0.229 0.000 0.779 102 L CB -0.038 42.109 42.059 0.147 0.000 0.922 102 L HN 0.173 nan 8.230 nan 0.000 0.443 103 D N -0.156 120.445 120.400 0.336 0.000 2.405 103 D HA 0.232 4.869 4.640 -0.004 0.000 0.264 103 D C -2.582 173.898 176.300 0.299 0.000 1.240 103 D CA -2.084 52.152 54.000 0.392 0.000 0.893 103 D CB 1.134 42.346 40.800 0.686 0.000 1.198 103 D HN -0.188 nan 8.370 nan 0.000 0.514 104 P HA 0.150 nan 4.420 nan 0.000 0.261 104 P C -2.448 174.824 177.300 -0.046 0.000 1.203 104 P CA -0.755 62.367 63.100 0.036 0.000 0.767 104 P CB 0.309 32.027 31.700 0.029 0.000 0.785 105 P HA 0.082 nan 4.420 nan 0.000 0.265 105 P C 0.605 177.815 177.300 -0.150 0.000 1.193 105 P CA 0.262 63.213 63.100 -0.249 0.000 0.765 105 P CB 0.661 31.988 31.700 -0.622 0.000 0.823 106 R N 1.927 122.388 120.500 -0.065 0.000 2.156 106 R HA 0.181 4.518 4.340 -0.004 0.000 0.207 106 R C 0.554 176.811 176.300 -0.072 0.000 1.040 106 R CA 0.589 56.658 56.100 -0.051 0.000 1.013 106 R CB 0.186 30.481 30.300 -0.009 0.000 0.931 106 R HN 0.459 nan 8.270 nan 0.000 0.465 107 R N -0.610 119.854 120.500 -0.061 0.000 2.774 107 R HA 0.683 5.021 4.340 -0.004 0.000 0.272 107 R C -1.624 174.590 176.300 -0.144 0.000 1.000 107 R CA -0.762 55.267 56.100 -0.119 0.000 0.906 107 R CB 2.314 32.608 30.300 -0.009 0.000 1.227 107 R HN 0.049 nan 8.270 nan 0.000 0.468 108 A N 1.735 124.341 122.820 -0.355 0.000 2.515 108 A HA 0.846 5.163 4.320 -0.004 0.000 0.298 108 A C -1.607 175.646 177.584 -0.552 0.000 1.059 108 A CA -0.569 51.322 52.037 -0.245 0.000 0.698 108 A CB 1.135 20.022 19.000 -0.189 0.000 1.289 108 A HN 0.510 nan 8.150 nan 0.000 0.404 109 F N 0.437 120.412 119.950 0.041 0.000 2.578 109 F HA 0.532 5.053 4.527 -0.009 0.000 0.311 109 F C -0.183 175.653 175.800 0.060 0.000 1.094 109 F CA -0.576 57.448 58.000 0.040 0.000 0.923 109 F CB 2.225 41.246 39.000 0.034 0.000 1.230 109 F HN 0.612 nan 8.300 nan 0.000 0.450 110 L N 4.512 125.857 121.223 0.203 0.000 2.290 110 L HA 0.494 4.832 4.340 -0.004 0.000 0.284 110 L C -1.018 175.933 176.870 0.136 0.000 1.078 110 L CA -0.532 54.395 54.840 0.145 0.000 0.815 110 L CB 0.601 42.713 42.059 0.089 0.000 1.162 110 L HN 0.561 nan 8.230 nan 0.000 0.435 111 L N 5.862 127.154 121.223 0.116 0.000 2.342 111 L HA 0.294 4.631 4.340 -0.004 0.000 0.285 111 L C 0.217 177.090 176.870 0.005 0.000 1.095 111 L CA -0.091 54.782 54.840 0.054 0.000 0.843 111 L CB 0.333 42.420 42.059 0.048 0.000 1.201 111 L HN 0.665 nan 8.230 nan 0.000 0.445 112 E N 5.380 125.580 120.200 -0.001 0.000 2.313 112 E HA 0.251 4.598 4.350 -0.004 0.000 0.276 112 E C -1.987 174.593 176.600 -0.034 0.000 1.031 112 E CA -1.724 54.669 56.400 -0.012 0.000 0.857 112 E CB 0.930 30.629 29.700 -0.001 0.000 1.040 112 E HN 0.383 nan 8.360 nan 0.000 0.408 113 P HA 0.131 nan 4.420 nan 0.000 0.272 113 P C -2.174 175.109 177.300 -0.029 0.000 1.223 113 P CA -0.938 62.137 63.100 -0.042 0.000 0.784 113 P CB -0.053 31.624 31.700 -0.038 0.000 0.923 135 R N 0.852 121.301 120.500 -0.085 0.000 2.307 135 R HA 0.017 4.354 4.340 -0.004 0.000 0.199 135 R C 0.816 177.121 176.300 0.008 0.000 1.000 135 R CA 1.160 57.238 56.100 -0.038 0.000 1.023 135 R CB -0.062 30.367 30.300 0.214 0.000 0.908 135 R HN 0.423 nan 8.270 nan 0.000 0.473 136 D N 1.443 121.831 120.400 -0.020 0.000 2.378 136 D HA -0.103 4.534 4.640 -0.004 0.000 0.227 136 D C 1.699 177.979 176.300 -0.034 0.000 1.012 136 D CA 0.550 54.574 54.000 0.040 0.000 0.905 136 D CB 0.231 41.046 40.800 0.025 0.000 0.895 136 D HN 0.280 nan 8.370 nan 0.000 0.532 137 V N -3.557 116.243 119.914 -0.191 0.000 3.174 137 V HA 0.116 4.233 4.120 -0.004 0.000 0.254 137 V C 1.743 177.775 176.094 -0.103 0.000 1.120 137 V CA 0.149 62.336 62.300 -0.189 0.000 1.114 137 V CB -0.856 30.801 31.823 -0.277 0.000 0.756 137 V HN -0.092 nan 8.190 nan 0.000 0.467 138 F N 2.483 122.507 119.950 0.123 0.000 2.051 138 F HA 0.107 4.644 4.527 0.017 0.000 0.296 138 F C 2.844 178.686 175.800 0.070 0.000 1.122 138 F CA 1.781 59.863 58.000 0.137 0.000 1.201 138 F CB -1.481 37.650 39.000 0.218 0.000 0.978 138 F HN 0.240 nan 8.300 nan 0.000 0.472 139 A N 0.438 123.389 122.820 0.219 0.000 1.865 139 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 139 A C 0.006 177.609 177.584 0.032 0.000 1.191 139 A CA 1.933 53.989 52.037 0.031 0.000 0.623 139 A CB -2.115 16.846 19.000 -0.065 0.000 0.826 139 A HN 0.258 nan 8.150 nan 0.000 0.444 140 P HA -0.133 nan 4.420 nan 0.000 0.215 140 P C 1.732 179.070 177.300 0.063 0.000 1.153 140 P CA 1.963 65.084 63.100 0.035 0.000 0.853 140 P CB -0.111 31.599 31.700 0.016 0.000 0.788 141 A N -0.084 122.780 122.820 0.073 0.000 1.898 141 A HA -0.097 4.220 4.320 -0.004 0.000 0.216 141 A C 2.321 179.977 177.584 0.121 0.000 1.181 141 A CA 2.045 54.131 52.037 0.081 0.000 0.620 141 A CB -1.609 17.459 19.000 0.112 0.000 0.819 141 A HN 0.184 nan 8.150 nan 0.000 0.442 142 A N -0.041 122.848 122.820 0.114 0.000 1.877 142 A HA 0.128 4.445 4.320 -0.004 0.000 0.216 142 A C 2.524 180.143 177.584 0.058 0.000 1.186 142 A CA 2.239 54.327 52.037 0.085 0.000 0.620 142 A CB -1.083 17.942 19.000 0.042 0.000 0.822 142 A HN 1.073 nan 8.150 nan 0.000 0.443 143 A N -0.961 121.884 122.820 0.042 0.000 1.902 143 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 143 A C 2.008 179.619 177.584 0.044 0.000 1.181 143 A CA 2.127 54.178 52.037 0.022 0.000 0.623 143 A CB -0.978 18.027 19.000 0.008 0.000 0.818 143 A HN 0.811 nan 8.150 nan 0.000 0.443 144 H N -0.257 118.802 119.070 -0.018 0.000 2.319 144 H HA -0.060 4.496 4.556 0.001 0.000 0.299 144 H C 1.760 177.070 175.328 -0.031 0.000 1.092 144 H CA 2.096 58.128 56.048 -0.027 0.000 1.302 144 H CB -0.188 29.555 29.762 -0.032 0.000 1.373 144 H HN 0.380 nan 8.280 nan 0.000 0.497 145 L N -0.382 120.924 121.223 0.138 0.000 2.109 145 L HA -0.043 4.295 4.340 -0.004 0.000 0.207 145 L C 2.868 179.741 176.870 0.005 0.000 1.086 145 L CA 0.737 55.618 54.840 0.068 0.000 0.760 145 L CB -0.535 41.577 42.059 0.089 0.000 0.910 145 L HN 0.425 nan 8.230 nan 0.000 0.437 146 A N 0.195 123.020 122.820 0.009 0.000 1.933 146 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 146 A C 2.150 179.715 177.584 -0.032 0.000 1.175 146 A CA 1.297 53.332 52.037 -0.003 0.000 0.628 146 A CB -0.621 18.378 19.000 -0.001 0.000 0.814 146 A HN 0.397 nan 8.150 nan 0.000 0.444 147 L N -1.159 120.025 121.223 -0.064 0.000 2.552 147 L HA 0.116 4.454 4.340 -0.004 0.000 0.227 147 L C 1.627 178.433 176.870 -0.106 0.000 1.146 147 L CA 0.525 55.312 54.840 -0.088 0.000 0.858 147 L CB -0.470 41.519 42.059 -0.117 0.000 0.969 147 L HN 0.603 nan 8.230 nan 0.000 0.451 148 G N 0.691 109.428 108.800 -0.105 0.000 2.160 148 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.244 148 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.244 148 G C 0.136 174.951 174.900 -0.143 0.000 1.022 148 G CA -0.174 44.869 45.100 -0.095 0.000 0.741 148 G HN 0.230 nan 8.290 nan 0.000 0.508 149 L N 0.130 121.186 121.223 -0.279 0.000 2.418 149 L HA 0.390 4.728 4.340 -0.004 0.000 0.265 149 L C -1.547 175.223 176.870 -0.166 0.000 1.143 149 L CA -2.168 52.447 54.840 -0.375 0.000 0.809 149 L CB 0.442 41.948 42.059 -0.923 0.000 1.124 149 L HN -0.114 nan 8.230 nan 0.000 0.456 150 P HA -0.030 nan 4.420 nan 0.000 0.260 150 P C -1.929 175.414 177.300 0.072 0.000 1.185 150 P CA -0.743 62.374 63.100 0.028 0.000 0.763 150 P CB 0.068 31.784 31.700 0.026 0.000 0.776 151 P HA -0.179 nan 4.420 nan 0.000 0.219 151 P C 0.970 177.826 177.300 -0.740 0.000 1.146 151 P CA 1.364 64.154 63.100 -0.515 0.000 0.808 151 P CB 0.253 31.502 31.700 -0.752 0.000 0.779 152 E N 0.229 120.212 120.200 -0.363 0.000 2.219 152 E HA -0.108 4.239 4.350 -0.004 0.000 0.198 152 E C 2.244 178.777 176.600 -0.112 0.000 0.998 152 E CA 1.516 57.842 56.400 -0.124 0.000 0.818 152 E CB -1.347 28.369 29.700 0.026 0.000 0.741 152 E HN 0.338 nan 8.360 nan 0.000 0.477 153 G N -0.346 108.374 108.800 -0.134 0.000 2.679 153 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.212 153 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.212 153 G C 1.260 175.980 174.900 -0.300 0.000 1.137 153 G CA 0.110 45.125 45.100 -0.142 0.000 0.787 153 G HN 0.187 nan 8.290 nan 0.000 0.534 154 L N -0.469 120.524 121.223 -0.383 0.000 2.209 154 L HA 0.341 4.679 4.340 -0.004 0.000 0.207 154 L C 1.474 178.282 176.870 -0.104 0.000 1.094 154 L CA 0.768 55.422 54.840 -0.309 0.000 0.790 154 L CB -0.178 41.699 42.059 -0.303 0.000 0.932 154 L HN 0.371 nan 8.230 nan 0.000 0.447 155 G N -1.125 107.663 108.800 -0.019 0.000 2.343 155 G HA2 0.106 4.064 3.960 -0.004 0.000 0.289 155 G HA3 0.106 4.064 3.960 -0.004 0.000 0.289 155 G C -3.017 171.980 174.900 0.162 0.000 1.295 155 G CA -0.832 44.305 45.100 0.061 0.000 0.869 155 G HN -0.258 nan 8.290 nan 0.000 0.522 156 P HA 0.268 nan 4.420 nan 0.000 0.271 156 P C -0.406 176.981 177.300 0.143 0.000 1.216 156 P CA 0.129 63.306 63.100 0.130 0.000 0.776 156 P CB 1.492 33.228 31.700 0.061 0.000 0.881 157 E N 1.480 121.714 120.200 0.057 0.000 2.366 157 E HA 0.340 4.688 4.350 -0.004 0.000 0.266 157 E C -0.396 176.071 176.600 -0.221 0.000 1.051 157 E CA -0.750 55.467 56.400 -0.306 0.000 0.884 157 E CB 0.758 30.238 29.700 -0.366 0.000 1.006 157 E HN 0.339 nan 8.360 nan 0.000 0.417 158 V N 0.695 120.432 119.914 -0.295 0.000 3.130 158 V HA 0.657 4.774 4.120 -0.004 0.000 0.310 158 V C -2.696 173.286 176.094 -0.187 0.000 1.158 158 V CA -2.508 59.692 62.300 -0.168 0.000 1.029 158 V CB 1.286 33.052 31.823 -0.095 0.000 1.057 158 V HN 0.637 nan 8.190 nan 0.000 0.436 159 P HA 0.268 nan 4.420 nan 0.000 0.271 159 P C 0.995 178.211 177.300 -0.139 0.000 1.216 159 P CA 0.115 63.142 63.100 -0.122 0.000 0.776 159 P CB 1.081 32.732 31.700 -0.082 0.000 0.881 160 V N 0.560 120.377 119.914 -0.160 0.000 2.548 160 V HA -0.142 3.975 4.120 -0.004 0.000 0.249 160 V C 1.603 177.591 176.094 -0.176 0.000 1.055 160 V CA 1.401 63.578 62.300 -0.206 0.000 1.065 160 V CB -1.131 30.553 31.823 -0.231 0.000 0.681 160 V HN 0.371 nan 8.190 nan 0.000 0.462 161 E N 1.732 121.862 120.200 -0.118 0.000 2.265 161 E HA -0.162 4.186 4.350 -0.004 0.000 0.196 161 E C 2.403 178.971 176.600 -0.054 0.000 0.996 161 E CA 1.924 58.277 56.400 -0.080 0.000 0.832 161 E CB -0.459 29.208 29.700 -0.055 0.000 0.756 161 E HN 0.919 nan 8.360 nan 0.000 0.491 162 T N -1.340 113.181 114.554 -0.055 0.000 3.085 162 T HA 0.026 4.374 4.350 -0.004 0.000 0.263 162 T C 1.183 175.885 174.700 0.004 0.000 1.127 162 T CA -0.062 62.025 62.100 -0.022 0.000 1.103 162 T CB -0.237 68.618 68.868 -0.022 0.000 0.921 162 T HN -0.052 nan 8.240 nan 0.000 0.510 163 L N 2.157 123.367 121.223 -0.021 0.000 2.499 163 L HA 0.406 4.743 4.340 -0.004 0.000 0.273 163 L C 1.008 177.964 176.870 0.144 0.000 1.195 163 L CA -0.732 54.139 54.840 0.051 0.000 0.882 163 L CB 0.054 42.042 42.059 -0.117 0.000 1.133 163 L HN 0.258 nan 8.230 nan 0.000 0.483 164 A N 5.516 128.458 122.820 0.203 0.000 2.462 164 A HA 0.507 4.824 4.320 -0.004 0.000 0.243 164 A C -0.107 177.613 177.584 0.226 0.000 1.076 164 A CA -0.283 51.858 52.037 0.173 0.000 0.773 164 A CB 0.171 19.254 19.000 0.139 0.000 1.010 164 A HN 0.657 nan 8.150 nan 0.000 0.493 165 R N 1.587 122.175 120.500 0.147 0.000 2.744 165 R HA 0.505 4.843 4.340 -0.004 0.000 0.279 165 R C -0.977 175.357 176.300 0.057 0.000 0.977 165 R CA -0.775 55.404 56.100 0.131 0.000 0.906 165 R CB 0.959 31.340 30.300 0.134 0.000 1.197 165 R HN 0.698 nan 8.270 nan 0.000 0.463 166 L N 3.366 124.602 121.223 0.021 0.000 2.436 166 L HA 0.285 4.622 4.340 -0.004 0.000 0.265 166 L C -1.226 175.638 176.870 -0.010 0.000 1.168 166 L CA -1.549 53.284 54.840 -0.011 0.000 0.815 166 L CB 0.553 42.586 42.059 -0.044 0.000 1.109 166 L HN 0.316 nan 8.230 nan 0.000 0.462 167 P HA 0.159 nan 4.420 nan 0.000 0.232 167 P C -0.872 176.407 177.300 -0.035 0.000 1.738 167 P CA 0.339 63.428 63.100 -0.019 0.000 0.948 167 P CB -0.131 31.558 31.700 -0.019 0.000 1.943 168 L N 0.841 122.040 121.223 -0.039 0.000 2.354 168 L HA 0.838 5.176 4.340 -0.004 0.000 0.269 168 L C -0.100 176.737 176.870 -0.055 0.000 1.005 168 L CA -0.914 53.888 54.840 -0.062 0.000 0.819 168 L CB 2.352 44.359 42.059 -0.087 0.000 1.311 168 L HN 0.032 nan 8.230 nan 0.000 0.423 169 A N 3.326 126.105 122.820 -0.068 0.000 2.465 169 A HA 0.644 4.961 4.320 -0.004 0.000 0.292 169 A C -1.160 176.376 177.584 -0.079 0.000 1.041 169 A CA -0.481 51.522 52.037 -0.057 0.000 0.718 169 A CB 1.109 20.089 19.000 -0.034 0.000 1.266 169 A HN 0.594 nan 8.150 nan 0.000 0.403 170 L N 1.871 123.043 121.223 -0.086 0.000 2.331 170 L HA 0.604 4.941 4.340 -0.004 0.000 0.278 170 L C 0.714 177.556 176.870 -0.046 0.000 1.106 170 L CA -0.097 54.686 54.840 -0.095 0.000 0.824 170 L CB 1.454 43.443 42.059 -0.118 0.000 1.142 170 L HN 0.780 nan 8.230 nan 0.000 0.443 171 T N 0.240 114.769 114.554 -0.042 0.000 2.906 171 T HA 0.220 4.568 4.350 -0.004 0.000 0.295 171 T C 0.614 175.307 174.700 -0.013 0.000 1.075 171 T CA -0.565 61.522 62.100 -0.022 0.000 1.005 171 T CB 1.690 70.542 68.868 -0.026 0.000 1.136 171 T HN 0.617 nan 8.240 nan 0.000 0.498 172 E N 1.096 121.294 120.200 -0.003 0.000 2.358 172 E HA 0.231 4.579 4.350 -0.004 0.000 0.195 172 E C 1.210 177.809 176.600 -0.002 0.000 1.010 172 E CA 1.075 57.477 56.400 0.003 0.000 0.856 172 E CB -0.171 29.534 29.700 0.008 0.000 0.795 172 E HN 1.007 nan 8.360 nan 0.000 0.504 173 G N 1.270 110.065 108.800 -0.008 0.000 2.447 173 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.220 173 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.220 173 G C -1.935 172.962 174.900 -0.004 0.000 1.261 173 G CA -0.143 44.952 45.100 -0.009 0.000 1.000 173 G HN 0.062 nan 8.290 nan 0.000 0.515 174 P HA 0.169 nan 4.420 nan 0.000 0.236 174 P C 0.423 177.718 177.300 -0.008 0.000 1.177 174 P CA 1.049 64.149 63.100 -0.001 0.000 0.773 174 P CB 0.323 32.027 31.700 0.006 0.000 0.878 175 E N 0.560 120.753 120.200 -0.012 0.000 2.227 175 E HA 0.522 4.869 4.350 -0.004 0.000 0.282 175 E C 0.143 176.725 176.600 -0.029 0.000 1.015 175 E CA -0.318 56.071 56.400 -0.018 0.000 0.823 175 E CB 0.709 30.400 29.700 -0.016 0.000 1.081 175 E HN 0.171 nan 8.360 nan 0.000 0.396 176 G N 3.149 111.926 108.800 -0.038 0.000 3.058 176 G HA2 0.626 4.584 3.960 -0.004 0.000 0.282 176 G HA3 0.626 4.584 3.960 -0.004 0.000 0.282 176 G C -1.184 173.677 174.900 -0.065 0.000 1.248 176 G CA -0.537 44.529 45.100 -0.056 0.000 0.822 176 G HN 0.621 nan 8.290 nan 0.000 0.579 177 E N -1.865 118.280 120.200 -0.091 0.000 2.423 177 E HA 0.518 4.866 4.350 -0.004 0.000 0.280 177 E C -1.624 174.886 176.600 -0.149 0.000 1.030 177 E CA -0.912 55.428 56.400 -0.100 0.000 0.812 177 E CB 1.776 31.421 29.700 -0.092 0.000 1.313 177 E HN 0.319 nan 8.360 nan 0.000 0.456 178 V N 2.663 122.480 119.914 -0.162 0.000 2.470 178 V HA -0.009 4.109 4.120 -0.004 0.000 0.276 178 V C 0.887 176.796 176.094 -0.309 0.000 1.040 178 V CA -0.026 62.117 62.300 -0.263 0.000 1.008 178 V CB 0.639 32.307 31.823 -0.258 0.000 0.990 178 V HN 0.716 nan 8.190 nan 0.000 0.477 179 L N 5.364 126.362 121.223 -0.376 0.000 2.071 179 L HA 0.254 4.591 4.340 -0.004 0.000 0.201 179 L C 1.023 177.649 176.870 -0.406 0.000 1.076 179 L CA 2.129 56.757 54.840 -0.353 0.000 0.755 179 L CB 0.154 41.982 42.059 -0.385 0.000 0.915 179 L HN 0.801 nan 8.230 nan 0.000 0.445 180 T N -3.019 111.187 114.554 -0.579 0.000 2.649 180 T HA 0.437 4.785 4.350 -0.004 0.000 0.305 180 T C -1.804 172.395 174.700 -0.835 0.000 1.409 180 T CA -0.621 61.140 62.100 -0.565 0.000 1.021 180 T CB 0.189 68.898 68.868 -0.264 0.000 1.726 180 T HN -0.100 nan 8.240 nan 0.000 0.475 181 F N 1.278 121.171 119.950 -0.096 0.000 2.620 181 F HA 0.590 5.114 4.527 -0.005 0.000 0.320 181 F C 0.027 175.807 175.800 -0.034 0.000 1.069 181 F CA -0.749 57.210 58.000 -0.067 0.000 0.953 181 F CB 1.596 40.566 39.000 -0.051 0.000 1.322 181 F HN 0.686 nan 8.300 nan 0.000 0.479 182 D N -0.518 119.999 120.400 0.194 0.000 2.549 182 D HA 0.277 4.914 4.640 -0.004 0.000 0.270 182 D C 0.974 177.268 176.300 -0.011 0.000 1.181 182 D CA -0.777 53.277 54.000 0.090 0.000 1.070 182 D CB 0.416 41.282 40.800 0.110 0.000 1.154 182 D HN 0.604 nan 8.370 nan 0.000 0.602 183 R N -0.917 119.460 120.500 -0.205 0.000 2.193 183 R HA -0.065 4.273 4.340 -0.004 0.000 0.229 183 R C 0.910 176.989 176.300 -0.368 0.000 1.110 183 R CA 1.128 57.014 56.100 -0.357 0.000 0.988 183 R CB -0.694 29.271 30.300 -0.558 0.000 0.871 183 R HN 0.292 nan 8.270 nan 0.000 0.458 184 F N 0.396 120.351 119.950 0.008 0.000 2.765 184 F HA 0.381 4.906 4.527 -0.003 0.000 0.302 184 F C 1.627 177.409 175.800 -0.029 0.000 1.111 184 F CA 0.304 58.290 58.000 -0.023 0.000 1.359 184 F CB 0.611 39.582 39.000 -0.048 0.000 1.097 184 F HN 0.345 nan 8.300 nan 0.000 0.577 185 G N -0.084 108.786 108.800 0.117 0.000 2.159 185 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.227 185 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.227 185 G C 0.095 175.094 174.900 0.165 0.000 0.986 185 G CA -0.476 44.653 45.100 0.048 0.000 0.651 185 G HN 0.238 nan 8.290 nan 0.000 0.523 186 N N 1.154 119.985 118.700 0.218 0.000 2.492 186 N HA 0.497 5.235 4.740 -0.004 0.000 0.262 186 N C 0.463 176.137 175.510 0.274 0.000 1.202 186 N CA 0.881 54.060 53.050 0.215 0.000 0.926 186 N CB 1.292 39.910 38.487 0.219 0.000 1.078 186 N HN 0.758 nan 8.380 nan 0.000 0.454 187 A N 3.139 126.078 122.820 0.197 0.000 2.289 187 A HA 0.421 4.739 4.320 -0.004 0.000 0.298 187 A C 0.095 177.550 177.584 -0.215 0.000 1.208 187 A CA -0.601 51.438 52.037 0.004 0.000 0.845 187 A CB 0.210 19.248 19.000 0.064 0.000 1.125 187 A HN 0.524 nan 8.150 nan 0.000 0.517 188 I N 3.338 123.665 120.570 -0.405 0.000 2.331 188 I HA 0.305 4.473 4.170 -0.004 0.000 0.292 188 I C 1.074 176.929 176.117 -0.437 0.000 0.998 188 I CA 0.185 61.216 61.300 -0.448 0.000 1.267 188 I CB 0.788 38.340 38.000 -0.746 0.000 1.386 188 I HN 0.796 nan 8.210 nan 0.000 0.476 189 T N 0.897 115.257 114.554 -0.325 0.000 2.937 189 T HA 0.369 4.716 4.350 -0.004 0.000 0.283 189 T C 0.989 175.546 174.700 -0.239 0.000 1.012 189 T CA -0.263 61.681 62.100 -0.260 0.000 0.997 189 T CB 1.544 70.302 68.868 -0.184 0.000 1.136 189 T HN 0.663 nan 8.240 nan 0.000 0.551 190 T N -0.910 113.530 114.554 -0.191 0.000 3.107 190 T HA 0.297 4.645 4.350 -0.004 0.000 0.249 190 T C 0.584 175.214 174.700 -0.117 0.000 1.096 190 T CA -0.335 61.663 62.100 -0.169 0.000 1.012 190 T CB -0.664 68.115 68.868 -0.147 0.000 0.977 190 T HN 0.478 nan 8.240 nan 0.000 0.527 191 L N 1.623 122.785 121.223 -0.100 0.000 2.319 191 L HA 0.378 4.715 4.340 -0.004 0.000 0.280 191 L C 1.163 178.010 176.870 -0.038 0.000 1.099 191 L CA -0.539 54.264 54.840 -0.062 0.000 0.828 191 L CB 1.018 43.042 42.059 -0.058 0.000 1.150 191 L HN 0.146 nan 8.230 nan 0.000 0.442 192 L N 2.861 124.077 121.223 -0.012 0.000 2.558 192 L HA 0.115 4.453 4.340 -0.004 0.000 0.225 192 L C 0.495 177.380 176.870 0.026 0.000 1.128 192 L CA 0.338 55.192 54.840 0.023 0.000 0.868 192 L CB -0.382 41.699 42.059 0.037 0.000 1.006 192 L HN 0.559 nan 8.230 nan 0.000 0.454 193 R N 0.481 120.986 120.500 0.008 0.000 2.670 193 R HA 0.671 5.009 4.340 -0.004 0.000 0.289 193 R C -0.672 175.627 176.300 -0.002 0.000 0.965 193 R CA -0.541 55.565 56.100 0.010 0.000 0.899 193 R CB 1.710 32.016 30.300 0.010 0.000 1.173 193 R HN -0.150 nan 8.270 nan 0.000 0.456 194 A N 3.604 126.426 122.820 0.003 0.000 3.082 194 A HA 0.359 4.677 4.320 -0.004 0.000 0.328 194 A C -2.227 175.355 177.584 -0.004 0.000 1.089 194 A CA -1.359 50.674 52.037 -0.007 0.000 0.802 194 A CB 0.458 19.457 19.000 -0.002 0.000 1.138 194 A HN 0.392 nan 8.150 nan 0.000 0.474 195 P HA 0.134 nan 4.420 nan 0.000 0.264 195 P C 0.201 177.478 177.300 -0.038 0.000 1.236 195 P CA 0.410 63.502 63.100 -0.014 0.000 0.811 195 P CB 0.728 32.424 31.700 -0.007 0.000 0.840 196 V N 3.665 123.560 119.914 -0.032 0.000 2.720 196 V HA 0.160 4.277 4.120 -0.004 0.000 0.307 196 V C 1.883 177.928 176.094 -0.081 0.000 1.071 196 V CA 1.831 64.099 62.300 -0.053 0.000 1.199 196 V CB -0.187 31.618 31.823 -0.029 0.000 0.900 196 V HN 1.014 nan 8.190 nan 0.000 0.494 197 G N 3.210 111.923 108.800 -0.144 0.000 2.217 197 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.246 197 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.246 197 G C 0.545 175.292 174.900 -0.255 0.000 0.990 197 G CA 0.186 45.186 45.100 -0.167 0.000 0.627 197 G HN 1.344 nan 8.290 nan 0.000 0.522 198 G N -0.878 107.776 108.800 -0.243 0.000 2.531 198 G HA2 0.698 4.655 3.960 -0.004 0.000 0.281 198 G HA3 0.698 4.655 3.960 -0.004 0.000 0.281 198 G C -0.654 173.959 174.900 -0.477 0.000 1.382 198 G CA -0.807 44.183 45.100 -0.182 0.000 1.045 198 G HN 0.432 nan 8.290 nan 0.000 0.533 199 F N -2.281 117.676 119.950 0.011 0.000 2.613 199 F HA 0.568 5.092 4.527 -0.004 0.000 0.310 199 F C -0.238 175.564 175.800 0.003 0.000 1.085 199 F CA -0.762 57.244 58.000 0.010 0.000 0.945 199 F CB 2.535 41.541 39.000 0.010 0.000 1.298 199 F HN 0.354 nan 8.300 nan 0.000 0.455 200 V N 1.918 121.948 119.914 0.193 0.000 2.656 200 V HA 0.474 4.592 4.120 -0.004 0.000 0.307 200 V C -1.114 175.038 176.094 0.097 0.000 1.051 200 V CA -0.381 61.979 62.300 0.100 0.000 0.893 200 V CB 1.906 33.750 31.823 0.036 0.000 0.999 200 V HN 0.841 nan 8.190 nan 0.000 0.426 201 E N 4.155 124.391 120.200 0.060 0.000 2.156 201 E HA 0.622 4.969 4.350 -0.004 0.000 0.279 201 E C -1.707 174.907 176.600 0.023 0.000 0.965 201 E CA -0.410 56.014 56.400 0.041 0.000 0.789 201 E CB 1.960 31.675 29.700 0.025 0.000 1.098 201 E HN 0.583 nan 8.360 nan 0.000 0.397 202 V N 4.445 124.374 119.914 0.024 0.000 2.567 202 V HA 0.529 4.647 4.120 -0.004 0.000 0.298 202 V C 0.308 176.413 176.094 0.018 0.000 1.047 202 V CA 0.631 62.940 62.300 0.016 0.000 0.880 202 V CB 1.017 32.850 31.823 0.017 0.000 1.009 202 V HN 0.967 nan 8.190 nan 0.000 0.429 203 G N 4.423 113.230 108.800 0.012 0.000 2.153 203 G HA2 0.032 3.990 3.960 -0.004 0.000 0.252 203 G HA3 0.032 3.990 3.960 -0.004 0.000 0.252 203 G C 1.539 176.444 174.900 0.008 0.000 0.994 203 G CA 0.951 46.058 45.100 0.012 0.000 0.698 203 G HN 2.587 nan 8.290 nan 0.000 0.521 204 G N -1.657 107.147 108.800 0.007 0.000 2.175 204 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.244 204 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.244 204 G C 0.349 175.251 174.900 0.003 0.000 0.982 204 G CA 0.906 46.008 45.100 0.002 0.000 0.641 204 G HN 1.019 nan 8.290 nan 0.000 0.527 205 R N 0.150 120.657 120.500 0.012 0.000 2.474 205 R HA 0.602 4.940 4.340 -0.004 0.000 0.295 205 R C 0.171 176.489 176.300 0.030 0.000 0.980 205 R CA -0.809 55.301 56.100 0.016 0.000 0.934 205 R CB 0.994 31.308 30.300 0.024 0.000 1.101 205 R HN 0.166 nan 8.270 nan 0.000 0.469 206 R N 1.582 122.098 120.500 0.026 0.000 2.216 206 R HA 0.248 4.586 4.340 -0.004 0.000 0.332 206 R C -0.685 175.709 176.300 0.157 0.000 1.056 206 R CA -0.345 55.791 56.100 0.060 0.000 0.901 206 R CB 1.057 31.318 30.300 -0.064 0.000 1.039 206 R HN 0.231 nan 8.270 nan 0.000 0.456 207 V N 6.038 126.078 119.914 0.210 0.000 2.417 207 V HA 0.321 4.439 4.120 -0.004 0.000 0.291 207 V C -1.876 174.369 176.094 0.251 0.000 1.024 207 V CA -2.215 60.205 62.300 0.200 0.000 0.861 207 V CB 1.766 33.655 31.823 0.109 0.000 0.985 207 V HN 0.695 nan 8.190 nan 0.000 0.436 208 P HA 0.192 nan 4.420 nan 0.000 0.276 208 P C -0.705 176.497 177.300 -0.163 0.000 1.230 208 P CA -0.042 62.949 63.100 -0.182 0.000 0.776 208 P CB 1.415 33.071 31.700 -0.073 0.000 0.888 209 V N 5.466 125.204 119.914 -0.294 0.000 2.383 209 V HA 0.379 4.496 4.120 -0.004 0.000 0.275 209 V C 0.839 176.869 176.094 -0.108 0.000 1.036 209 V CA -0.238 61.981 62.300 -0.135 0.000 0.889 209 V CB 0.645 32.390 31.823 -0.130 0.000 0.985 209 V HN 0.559 nan 8.190 nan 0.000 0.459 210 R N 3.168 123.667 120.500 -0.003 0.000 2.888 210 R HA 0.543 4.881 4.340 -0.004 0.000 0.264 210 R C 0.926 177.253 176.300 0.045 0.000 1.045 210 R CA -0.942 55.159 56.100 0.002 0.000 0.962 210 R CB 1.571 31.876 30.300 0.009 0.000 1.210 210 R HN 0.500 nan 8.270 nan 0.000 0.479 211 R N -0.180 120.323 120.500 0.004 0.000 2.115 211 R HA -0.032 4.305 4.340 -0.004 0.000 0.230 211 R C 0.775 177.061 176.300 -0.024 0.000 1.111 211 R CA 1.331 57.431 56.100 0.000 0.000 0.976 211 R CB 0.173 30.454 30.300 -0.031 0.000 0.870 211 R HN 0.475 nan 8.270 nan 0.000 0.445 212 T N -1.629 112.871 114.554 -0.091 0.000 2.843 212 T HA 0.230 4.578 4.350 -0.004 0.000 0.302 212 T C 0.131 174.679 174.700 -0.255 0.000 1.232 212 T CA -0.869 61.059 62.100 -0.286 0.000 1.009 212 T CB 1.043 69.656 68.868 -0.425 0.000 1.254 212 T HN 0.101 nan 8.240 nan 0.000 0.504 213 F N 0.639 120.395 119.950 -0.324 0.000 2.604 213 F HA 0.355 4.880 4.527 -0.004 0.000 0.298 213 F C 1.766 177.512 175.800 -0.091 0.000 1.131 213 F CA 0.737 58.634 58.000 -0.172 0.000 1.457 213 F CB -0.813 38.029 39.000 -0.263 0.000 1.095 213 F HN 0.523 nan 8.300 nan 0.000 0.574 214 G N 0.202 108.804 108.800 -0.329 0.000 2.813 214 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.209 214 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.209 214 G C 1.059 175.920 174.900 -0.065 0.000 1.150 214 G CA -0.079 44.942 45.100 -0.133 0.000 0.785 214 G HN 0.490 nan 8.290 nan 0.000 0.535 215 E N 0.253 120.411 120.200 -0.069 0.000 2.382 215 E HA 0.183 4.531 4.350 -0.004 0.000 0.190 215 E C 0.156 176.760 176.600 0.005 0.000 1.125 215 E CA -0.197 56.181 56.400 -0.036 0.000 0.929 215 E CB 0.040 29.714 29.700 -0.044 0.000 1.053 215 E HN 0.403 nan 8.360 nan 0.000 0.475 216 V N -3.562 116.371 119.914 0.032 0.000 3.114 216 V HA 0.513 4.630 4.120 -0.004 0.000 0.308 216 V C -2.919 173.205 176.094 0.049 0.000 1.168 216 V CA -3.125 59.204 62.300 0.048 0.000 1.015 216 V CB 1.624 33.490 31.823 0.072 0.000 1.050 216 V HN -0.201 nan 8.190 nan 0.000 0.433 217 P HA 0.143 nan 4.420 nan 0.000 0.268 217 P C -0.327 176.997 177.300 0.041 0.000 1.208 217 P CA 0.078 63.200 63.100 0.036 0.000 0.777 217 P CB 0.319 32.038 31.700 0.032 0.000 0.875 218 E N 1.463 121.682 120.200 0.032 0.000 2.480 218 E HA 0.162 4.510 4.350 -0.004 0.000 0.258 218 E C 0.981 177.594 176.600 0.023 0.000 0.984 218 E CA 0.811 57.227 56.400 0.028 0.000 0.930 218 E CB -0.608 29.102 29.700 0.017 0.000 0.936 218 E HN 0.745 nan 8.360 nan 0.000 0.466 219 G N 2.481 111.294 108.800 0.021 0.000 2.175 219 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.244 219 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.244 219 G C 0.126 175.043 174.900 0.028 0.000 0.982 219 G CA 0.027 45.137 45.100 0.017 0.000 0.641 219 G HN 0.848 nan 8.290 nan 0.000 0.527 220 A N 0.542 123.387 122.820 0.042 0.000 2.310 220 A HA 0.810 5.127 4.320 -0.004 0.000 0.299 220 A C -2.184 175.441 177.584 0.068 0.000 1.147 220 A CA -1.360 50.709 52.037 0.053 0.000 0.818 220 A CB 0.948 19.982 19.000 0.057 0.000 1.096 220 A HN 0.113 nan 8.150 nan 0.000 0.495 221 P HA 0.397 nan 4.420 nan 0.000 0.275 221 P C -0.783 176.582 177.300 0.107 0.000 1.227 221 P CA -0.039 63.112 63.100 0.084 0.000 0.781 221 P CB 1.179 32.923 31.700 0.074 0.000 0.906 222 V N 1.823 121.817 119.914 0.133 0.000 3.048 222 V HA 0.777 4.895 4.120 -0.004 0.000 0.303 222 V C -1.608 174.596 176.094 0.183 0.000 1.214 222 V CA -0.803 61.592 62.300 0.159 0.000 0.984 222 V CB 2.074 34.017 31.823 0.200 0.000 1.054 222 V HN 0.641 nan 8.190 nan 0.000 0.430 223 A N 5.046 127.941 122.820 0.126 0.000 2.355 223 A HA 1.073 5.391 4.320 -0.004 0.000 0.324 223 A C -1.307 176.336 177.584 0.099 0.000 1.117 223 A CA -0.312 51.734 52.037 0.015 0.000 0.785 223 A CB 1.512 20.489 19.000 -0.039 0.000 1.254 223 A HN 1.961 nan 8.150 nan 0.000 0.453 224 Y N -0.906 119.421 120.300 0.045 0.000 2.677 224 Y HA 0.635 5.183 4.550 -0.004 0.000 0.334 224 Y C -1.427 174.503 175.900 0.051 0.000 1.196 224 Y CA -1.536 56.590 58.100 0.044 0.000 1.059 224 Y CB 0.725 39.228 38.460 0.073 0.000 1.315 224 Y HN 0.584 nan 8.280 nan 0.000 0.455 225 L N 3.104 124.448 121.223 0.201 0.000 2.315 225 L HA 0.698 5.035 4.340 -0.004 0.000 0.283 225 L C 0.624 177.673 176.870 0.297 0.000 1.089 225 L CA 0.485 55.410 54.840 0.141 0.000 0.833 225 L CB 0.300 42.430 42.059 0.119 0.000 1.170 225 L HN 0.974 nan 8.230 nan 0.000 0.442 226 G N 2.199 111.130 108.800 0.218 0.000 2.653 226 G HA2 0.242 4.200 3.960 -0.004 0.000 0.265 226 G HA3 0.242 4.200 3.960 -0.004 0.000 0.265 226 G C 0.832 175.893 174.900 0.269 0.000 1.237 226 G CA 0.141 45.447 45.100 0.343 0.000 0.946 226 G HN 0.844 nan 8.290 nan 0.000 0.522 227 S N -1.437 114.419 115.700 0.260 0.000 2.469 227 S HA 0.062 4.529 4.470 -0.004 0.000 0.238 227 S C 1.748 176.452 174.600 0.174 0.000 0.998 227 S CA 1.208 59.516 58.200 0.181 0.000 0.957 227 S CB 0.012 63.296 63.200 0.141 0.000 0.764 227 S HN 1.053 nan 8.310 nan 0.000 0.514 228 A N 0.149 123.110 122.820 0.234 0.000 2.465 228 A HA 0.672 4.990 4.320 -0.004 0.000 0.255 228 A C 1.455 179.212 177.584 0.288 0.000 1.274 228 A CA 0.134 52.311 52.037 0.233 0.000 0.920 228 A CB -0.730 18.466 19.000 0.328 0.000 1.033 228 A HN 1.409 nan 8.150 nan 0.000 0.516 229 G N -0.760 108.177 108.800 0.228 0.000 2.148 229 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.254 229 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.254 229 G C -0.047 174.968 174.900 0.192 0.000 0.981 229 G CA 0.522 45.741 45.100 0.197 0.000 0.670 229 G HN 0.496 nan 8.290 nan 0.000 0.528 230 L N -0.139 121.197 121.223 0.189 0.000 2.342 230 L HA 0.653 4.991 4.340 -0.004 0.000 0.271 230 L C 0.831 177.695 176.870 -0.010 0.000 1.008 230 L CA -1.213 53.675 54.840 0.079 0.000 0.818 230 L CB 1.972 44.062 42.059 0.052 0.000 1.296 230 L HN 0.175 nan 8.230 nan 0.000 0.427 231 L N 2.375 123.557 121.223 -0.069 0.000 2.455 231 L HA 0.174 4.512 4.340 -0.004 0.000 0.272 231 L C -0.260 176.466 176.870 -0.240 0.000 1.174 231 L CA 0.274 55.028 54.840 -0.143 0.000 0.869 231 L CB 0.487 42.478 42.059 -0.112 0.000 1.130 231 L HN 0.635 nan 8.230 nan 0.000 0.474 232 E N 3.481 123.417 120.200 -0.441 0.000 2.277 232 E HA 0.528 4.876 4.350 -0.004 0.000 0.266 232 E C -1.392 174.905 176.600 -0.505 0.000 0.901 232 E CA -0.952 55.149 56.400 -0.498 0.000 0.782 232 E CB 2.731 32.076 29.700 -0.592 0.000 1.228 232 E HN 0.378 nan 8.360 nan 0.000 0.424 233 V N 1.423 121.197 119.914 -0.233 0.000 2.487 233 V HA 0.753 4.871 4.120 -0.004 0.000 0.298 233 V C -0.456 175.668 176.094 0.050 0.000 1.028 233 V CA -0.380 61.873 62.300 -0.077 0.000 0.860 233 V CB 1.293 33.102 31.823 -0.022 0.000 0.991 233 V HN 0.813 nan 8.190 nan 0.000 0.427 234 A N 4.133 127.039 122.820 0.142 0.000 2.530 234 A HA 0.955 5.273 4.320 -0.004 0.000 0.288 234 A C -1.438 176.211 177.584 0.109 0.000 1.172 234 A CA -0.651 51.478 52.037 0.154 0.000 0.733 234 A CB 2.216 21.354 19.000 0.230 0.000 1.320 234 A HN 0.608 nan 8.150 nan 0.000 0.419 235 V N 1.996 121.939 119.914 0.047 0.000 2.407 235 V HA 0.257 4.374 4.120 -0.004 0.000 0.291 235 V C -0.063 176.022 176.094 -0.015 0.000 1.018 235 V CA -0.797 61.522 62.300 0.031 0.000 0.842 235 V CB 1.284 33.117 31.823 0.016 0.000 0.996 235 V HN 0.904 nan 8.190 nan 0.000 0.426 236 N N 4.879 123.596 118.700 0.029 0.000 2.315 236 N HA -0.017 4.721 4.740 -0.004 0.000 0.270 236 N C 0.980 176.471 175.510 -0.032 0.000 1.329 236 N CA 0.771 53.837 53.050 0.027 0.000 0.860 236 N CB -0.183 38.375 38.487 0.120 0.000 1.095 236 N HN 0.656 nan 8.380 nan 0.000 0.487 237 R N 0.081 120.511 120.500 -0.117 0.000 3.951 237 R HA -0.174 4.164 4.340 -0.004 0.000 0.352 237 R C 0.461 176.708 176.300 -0.089 0.000 1.178 237 R CA 0.960 56.993 56.100 -0.110 0.000 0.949 237 R CB -2.149 28.124 30.300 -0.045 0.000 1.452 237 R HN 0.665 nan 8.270 nan 0.000 0.540 238 G N -0.865 107.884 108.800 -0.086 0.000 3.135 238 G HA2 0.545 4.502 3.960 -0.004 0.000 0.278 238 G HA3 0.545 4.502 3.960 -0.004 0.000 0.278 238 G C -1.358 173.523 174.900 -0.031 0.000 1.302 238 G CA 0.061 45.134 45.100 -0.045 0.000 0.880 238 G HN 0.043 nan 8.290 nan 0.000 0.574 239 S N -0.715 114.978 115.700 -0.012 0.000 2.669 239 S HA 0.530 4.998 4.470 -0.004 0.000 0.315 239 S C 1.171 175.764 174.600 -0.012 0.000 1.106 239 S CA 0.428 58.626 58.200 -0.005 0.000 1.107 239 S CB 0.872 64.061 63.200 -0.020 0.000 0.990 239 S HN 1.261 nan 8.310 nan 0.000 0.471 240 A N 5.385 128.216 122.820 0.018 0.000 1.908 240 A HA -0.103 4.214 4.320 -0.004 0.000 0.218 240 A C 2.121 179.702 177.584 -0.006 0.000 1.181 240 A CA 1.662 53.720 52.037 0.035 0.000 0.627 240 A CB -0.583 18.471 19.000 0.090 0.000 0.818 240 A HN 0.874 nan 8.150 nan 0.000 0.445 241 R N -0.196 120.249 120.500 -0.091 0.000 2.094 241 R HA -0.226 4.111 4.340 -0.004 0.000 0.239 241 R C 2.308 178.467 176.300 -0.234 0.000 1.137 241 R CA 2.126 58.017 56.100 -0.349 0.000 0.943 241 R CB -0.329 29.484 30.300 -0.812 0.000 0.850 241 R HN 0.765 nan 8.270 nan 0.000 0.433 242 E N -0.391 119.707 120.200 -0.170 0.000 2.008 242 E HA -0.147 4.200 4.350 -0.004 0.000 0.191 242 E C 1.893 178.454 176.600 -0.065 0.000 0.986 242 E CA 0.980 57.312 56.400 -0.113 0.000 0.807 242 E CB -0.235 29.412 29.700 -0.088 0.000 0.766 242 E HN 0.423 nan 8.360 nan 0.000 0.450 243 A N 1.189 123.982 122.820 -0.044 0.000 1.948 243 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 243 A C 2.139 179.715 177.584 -0.013 0.000 1.177 243 A CA 1.472 53.496 52.037 -0.021 0.000 0.636 243 A CB -0.548 18.447 19.000 -0.009 0.000 0.815 243 A HN 0.383 nan 8.150 nan 0.000 0.449 244 L N -1.348 119.869 121.223 -0.010 0.000 2.640 244 L HA 0.255 4.592 4.340 -0.004 0.000 0.230 244 L C 1.399 178.268 176.870 -0.001 0.000 1.123 244 L CA 0.274 55.117 54.840 0.005 0.000 0.900 244 L CB -0.167 41.908 42.059 0.027 0.000 1.146 244 L HN 0.538 nan 8.230 nan 0.000 0.484 245 G N 1.712 110.496 108.800 -0.026 0.000 2.338 245 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.296 245 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.296 245 G C 0.109 175.006 174.900 -0.005 0.000 1.040 245 G CA 0.049 45.130 45.100 -0.031 0.000 1.004 245 G HN 0.253 nan 8.290 nan 0.000 0.509 246 L N -1.030 120.197 121.223 0.007 0.000 2.418 246 L HA 0.587 4.924 4.340 -0.004 0.000 0.265 246 L C 0.788 177.770 176.870 0.187 0.000 1.143 246 L CA -0.119 54.797 54.840 0.126 0.000 0.809 246 L CB 0.992 43.214 42.059 0.271 0.000 1.124 246 L HN 0.188 nan 8.230 nan 0.000 0.456 247 K N 1.113 121.661 120.400 0.248 0.000 2.477 247 K HA 0.408 4.725 4.320 -0.004 0.000 0.255 247 K C -1.200 175.515 176.600 0.192 0.000 0.952 247 K CA -1.007 55.422 56.287 0.237 0.000 0.826 247 K CB 2.119 34.676 32.500 0.095 0.000 1.331 247 K HN 0.350 nan 8.250 nan 0.000 0.437 248 E N 0.758 121.055 120.200 0.161 0.000 2.413 248 E HA 0.343 4.691 4.350 -0.004 0.000 0.263 248 E C 0.469 177.048 176.600 -0.036 0.000 1.015 248 E CA 1.247 57.629 56.400 -0.030 0.000 0.916 248 E CB 0.599 30.279 29.700 -0.034 0.000 0.947 248 E HN 0.751 nan 8.360 nan 0.000 0.440 252 V N 1.416 121.310 119.914 -0.033 0.000 2.925 252 V HA 0.830 4.948 4.120 -0.004 0.000 0.311 252 V C -0.559 175.523 176.094 -0.021 0.000 1.104 252 V CA -0.574 61.709 62.300 -0.028 0.000 0.954 252 V CB 2.650 34.444 31.823 -0.048 0.000 1.022 252 V HN 0.665 nan 8.190 nan 0.000 0.427 253 R N 2.774 123.269 120.500 -0.007 0.000 2.535 253 R HA 0.562 4.899 4.340 -0.004 0.000 0.274 253 R C -1.807 174.502 176.300 0.015 0.000 1.090 253 R CA -0.713 55.387 56.100 -0.000 0.000 0.930 253 R CB 1.623 31.924 30.300 0.002 0.000 1.223 253 R HN 0.715 nan 8.270 nan 0.000 0.441 254 L N 5.020 126.252 121.223 0.014 0.000 2.410 254 L HA 0.192 4.529 4.340 -0.004 0.000 0.273 254 L C -0.054 176.841 176.870 0.043 0.000 1.152 254 L CA -0.378 54.480 54.840 0.030 0.000 0.855 254 L CB 0.454 42.524 42.059 0.019 0.000 1.129 254 L HN 0.462 nan 8.230 nan 0.000 0.463 255 L N 0.000 121.268 121.223 0.075 0.000 2.949 255 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 255 L CA 0.000 54.885 54.840 0.075 0.000 0.813 255 L CB 0.000 42.120 42.059 0.102 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502