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 3g6w_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.159 0.000 1.155 2 P CA 0.000 62.926 63.100 -0.289 0.000 0.800 2 P CB 0.000 31.480 31.700 -0.368 0.000 0.726 3 L N 1.688 122.773 121.223 -0.230 0.000 2.295 3 L HA 0.563 4.902 4.340 -0.000 0.000 0.285 3 L C -1.367 175.289 176.870 -0.357 0.000 1.035 3 L CA -0.339 54.401 54.840 -0.167 0.000 0.806 3 L CB 0.614 42.595 42.059 -0.130 0.000 1.214 3 L HN 0.281 nan 8.230 nan 0.000 0.426 4 Y N 4.640 124.720 120.300 -0.367 0.000 2.447 4 Y HA 0.460 5.010 4.550 0.001 0.000 0.325 4 Y C -0.332 175.398 175.900 -0.284 0.000 0.976 4 Y CA -0.755 57.043 58.100 -0.504 0.000 1.280 4 Y CB 1.590 39.236 38.460 -1.358 0.000 1.104 4 Y HN 0.267 nan 8.280 nan 0.000 0.486 5 V N 5.637 125.518 119.914 -0.055 0.000 2.368 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.266 5 V C 0.100 176.229 176.094 0.058 0.000 1.045 5 V CA -0.511 61.798 62.300 0.015 0.000 0.899 5 V CB 0.595 32.415 31.823 -0.004 0.000 1.006 5 V HN 0.465 nan 8.190 nan 0.000 0.470 6 I N 5.623 126.261 120.570 0.114 0.000 2.257 6 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 6 I C 0.398 176.573 176.117 0.096 0.000 1.137 6 I CA -0.347 61.033 61.300 0.134 0.000 1.255 6 I CB 0.318 38.438 38.000 0.199 0.000 1.485 6 I HN 0.710 nan 8.210 nan 0.000 0.534 7 D N 3.707 124.150 120.400 0.071 0.000 2.895 7 D HA 0.113 4.753 4.640 -0.000 0.000 0.258 7 D C 0.333 176.666 176.300 0.055 0.000 1.311 7 D CA -0.453 53.582 54.000 0.058 0.000 0.843 7 D CB 0.406 41.232 40.800 0.044 0.000 1.055 7 D HN 0.043 nan 8.370 nan 0.000 0.486 8 K N 0.804 121.241 120.400 0.062 0.000 2.138 8 K HA 0.165 4.485 4.320 -0.000 0.000 0.251 8 K C -1.527 175.106 176.600 0.055 0.000 1.015 8 K CA -1.686 54.634 56.287 0.054 0.000 0.917 8 K CB 0.647 33.182 32.500 0.057 0.000 1.021 8 K HN -0.107 nan 8.250 nan 0.000 0.485 9 P HA -0.194 nan 4.420 nan 0.000 0.216 9 P C 1.428 178.771 177.300 0.071 0.000 1.153 9 P CA 0.883 64.017 63.100 0.055 0.000 0.858 9 P CB 0.102 31.822 31.700 0.034 0.000 0.789 10 I N -0.155 120.440 120.570 0.042 0.000 2.127 10 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 10 I C 2.023 178.191 176.117 0.085 0.000 1.075 10 I CA 2.459 63.780 61.300 0.034 0.000 1.334 10 I CB -1.326 36.681 38.000 0.013 0.000 1.040 10 I HN 0.036 nan 8.210 nan 0.000 0.405 11 T N -1.390 113.209 114.554 0.074 0.000 2.821 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 11 T C 2.069 176.815 174.700 0.076 0.000 1.046 11 T CA 1.435 63.578 62.100 0.072 0.000 1.139 11 T CB -0.941 67.968 68.868 0.068 0.000 0.871 11 T HN 0.382 nan 8.240 nan 0.000 0.454 12 L N 0.316 121.589 121.223 0.082 0.000 2.201 12 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 12 L C 3.029 179.947 176.870 0.079 0.000 1.105 12 L CA 1.456 56.338 54.840 0.070 0.000 0.775 12 L CB -0.726 41.372 42.059 0.065 0.000 0.913 12 L HN 0.474 nan 8.230 nan 0.000 0.440 13 H N 0.751 119.829 119.070 0.014 0.000 2.326 13 H HA -0.125 4.431 4.556 -0.001 0.000 0.301 13 H C 2.257 177.587 175.328 0.005 0.000 1.081 13 H CA 1.784 57.839 56.048 0.011 0.000 1.334 13 H CB 0.181 29.950 29.762 0.011 0.000 1.385 13 H HN 0.286 nan 8.280 nan 0.000 0.504 14 I N 0.673 121.315 120.570 0.119 0.000 2.252 14 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 14 I C 2.955 179.046 176.117 -0.045 0.000 1.102 14 I CA 0.559 61.880 61.300 0.034 0.000 1.385 14 I CB -0.286 37.744 38.000 0.050 0.000 1.064 14 I HN 0.233 nan 8.210 nan 0.000 0.414 15 L N 0.588 121.799 121.223 -0.020 0.000 2.013 15 L HA -0.286 4.053 4.340 -0.000 0.000 0.212 15 L C 2.663 179.512 176.870 -0.035 0.000 1.073 15 L CA 2.031 56.855 54.840 -0.027 0.000 0.753 15 L CB -0.518 41.544 42.059 0.005 0.000 0.890 15 L HN 0.304 nan 8.230 nan 0.000 0.432 16 T N -0.437 114.090 114.554 -0.046 0.000 2.624 16 T HA -0.320 4.030 4.350 -0.000 0.000 0.268 16 T C 1.734 176.403 174.700 -0.052 0.000 1.041 16 T CA 2.008 64.076 62.100 -0.052 0.000 1.159 16 T CB -0.323 68.489 68.868 -0.093 0.000 0.863 16 T HN 0.493 nan 8.240 nan 0.000 0.434 17 Q N 0.342 120.084 119.800 -0.096 0.000 2.096 17 Q HA -0.031 4.308 4.340 -0.000 0.000 0.204 17 Q C 2.488 178.490 176.000 0.004 0.000 0.982 17 Q CA 1.144 56.915 55.803 -0.053 0.000 0.850 17 Q CB -0.456 28.235 28.738 -0.079 0.000 0.901 17 Q HN 0.484 nan 8.270 nan 0.000 0.422 18 L N 0.189 121.386 121.223 -0.043 0.000 2.017 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 18 L C 2.544 179.502 176.870 0.147 0.000 1.073 18 L CA 1.356 56.172 54.840 -0.040 0.000 0.745 18 L CB -0.336 41.599 42.059 -0.208 0.000 0.894 18 L HN 0.181 nan 8.230 nan 0.000 0.432 19 R N -0.372 120.171 120.500 0.073 0.000 2.096 19 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 19 R C 0.696 177.028 176.300 0.053 0.000 1.127 19 R CA 0.537 56.680 56.100 0.072 0.000 0.968 19 R CB -0.474 29.849 30.300 0.038 0.000 0.861 19 R HN 0.219 nan 8.270 nan 0.000 0.440 20 D N 2.196 122.627 120.400 0.052 0.000 2.433 20 D HA -0.095 4.545 4.640 -0.000 0.000 0.274 20 D C 0.872 177.167 176.300 -0.008 0.000 1.344 20 D CA 0.386 54.413 54.000 0.046 0.000 0.989 20 D CB 0.556 41.410 40.800 0.090 0.000 1.116 20 D HN 0.261 nan 8.370 nan 0.000 0.533 21 K N 3.201 123.500 120.400 -0.169 0.000 2.173 21 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 21 K C 1.126 177.533 176.600 -0.321 0.000 1.046 21 K CA 1.370 57.475 56.287 -0.303 0.000 0.929 21 K CB -0.491 31.713 32.500 -0.492 0.000 0.720 21 K HN 0.482 nan 8.250 nan 0.000 0.453 22 Y N 1.957 122.271 120.300 0.022 0.000 2.578 22 Y HA 0.045 4.595 4.550 -0.001 0.000 0.297 22 Y C 0.619 176.538 175.900 0.031 0.000 1.176 22 Y CA 0.027 58.138 58.100 0.018 0.000 1.315 22 Y CB 0.086 38.555 38.460 0.014 0.000 1.031 22 Y HN -0.085 nan 8.280 nan 0.000 0.524 23 T N 3.133 117.771 114.554 0.140 0.000 2.750 23 T HA -0.027 4.323 4.350 -0.000 0.000 0.286 23 T C 0.185 174.963 174.700 0.129 0.000 0.911 23 T CA -0.581 61.609 62.100 0.150 0.000 1.130 23 T CB -0.374 68.610 68.868 0.193 0.000 0.873 23 T HN 0.327 nan 8.240 nan 0.000 0.536 24 D N 2.982 123.446 120.400 0.106 0.000 2.346 24 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 24 D C 1.191 177.545 176.300 0.090 0.000 1.259 24 D CA -0.275 53.768 54.000 0.072 0.000 0.898 24 D CB 0.716 41.551 40.800 0.059 0.000 1.178 24 D HN 0.521 nan 8.370 nan 0.000 0.457 25 Q N -0.201 119.627 119.800 0.046 0.000 2.030 25 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 25 Q C 2.170 178.233 176.000 0.104 0.000 0.986 25 Q CA 1.715 57.551 55.803 0.056 0.000 0.843 25 Q CB -0.091 28.649 28.738 0.005 0.000 0.904 25 Q HN 0.683 nan 8.270 nan 0.000 0.420 26 I N 1.098 121.705 120.570 0.061 0.000 2.052 26 I HA -0.368 3.802 4.170 -0.000 0.000 0.235 26 I C 2.125 178.284 176.117 0.071 0.000 1.046 26 I CA 1.487 62.815 61.300 0.046 0.000 1.308 26 I CB -0.854 37.161 38.000 0.025 0.000 1.031 26 I HN 0.277 nan 8.210 nan 0.000 0.395 27 N N 0.542 119.287 118.700 0.076 0.000 2.192 27 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 27 N C 1.855 177.417 175.510 0.087 0.000 1.013 27 N CA 1.687 54.779 53.050 0.070 0.000 0.863 27 N CB -0.413 38.116 38.487 0.070 0.000 0.990 27 N HN 0.337 nan 8.380 nan 0.000 0.430 28 F N 1.936 121.887 119.950 0.002 0.000 2.098 28 F HA -0.046 4.480 4.527 -0.001 0.000 0.294 28 F C 2.713 178.515 175.800 0.004 0.000 1.107 28 F CA 1.084 59.086 58.000 0.005 0.000 1.234 28 F CB -0.138 38.866 39.000 0.006 0.000 1.002 28 F HN -0.160 nan 8.300 nan 0.000 0.472 29 R N 0.243 120.883 120.500 0.233 0.000 2.083 29 R HA -0.212 4.127 4.340 -0.000 0.000 0.237 29 R C 2.251 178.546 176.300 -0.009 0.000 1.137 29 R CA 1.718 57.887 56.100 0.114 0.000 0.951 29 R CB -0.267 30.077 30.300 0.074 0.000 0.851 29 R HN 0.063 nan 8.270 nan 0.000 0.434 30 K N 0.573 120.967 120.400 -0.009 0.000 2.103 30 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 30 K C 1.609 178.173 176.600 -0.061 0.000 1.048 30 K CA 1.523 57.791 56.287 -0.030 0.000 0.930 30 K CB -0.132 32.361 32.500 -0.012 0.000 0.716 30 K HN 0.191 nan 8.250 nan 0.000 0.444 31 N N 0.080 118.721 118.700 -0.098 0.000 2.331 31 N HA -0.061 4.678 4.740 -0.000 0.000 0.180 31 N C 1.561 176.977 175.510 -0.157 0.000 1.019 31 N CA 0.694 53.669 53.050 -0.124 0.000 0.881 31 N CB 0.014 38.407 38.487 -0.157 0.000 0.972 31 N HN 0.185 nan 8.380 nan 0.000 0.435 32 L N 0.274 121.378 121.223 -0.198 0.000 2.093 32 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 32 L C 2.086 178.902 176.870 -0.090 0.000 1.085 32 L CA 0.680 55.425 54.840 -0.157 0.000 0.755 32 L CB -0.232 41.753 42.059 -0.124 0.000 0.904 32 L HN -0.035 nan 8.230 nan 0.000 0.435 33 V N -0.269 119.599 119.914 -0.077 0.000 2.270 33 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 33 V C 2.577 178.617 176.094 -0.090 0.000 1.043 33 V CA 1.571 63.828 62.300 -0.071 0.000 1.014 33 V CB -0.592 31.195 31.823 -0.060 0.000 0.645 33 V HN 0.414 nan 8.190 nan 0.000 0.447 34 R N -0.209 120.242 120.500 -0.080 0.000 2.096 34 R HA -0.174 4.165 4.340 -0.000 0.000 0.240 34 R C 2.295 178.542 176.300 -0.088 0.000 1.139 34 R CA 1.652 57.706 56.100 -0.077 0.000 0.952 34 R CB -0.598 29.674 30.300 -0.047 0.000 0.854 34 R HN 0.411 nan 8.270 nan 0.000 0.436 35 L N -0.338 120.838 121.223 -0.078 0.000 2.141 35 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 35 L C 2.583 179.401 176.870 -0.087 0.000 1.094 35 L CA 1.154 55.955 54.840 -0.064 0.000 0.763 35 L CB -0.705 41.324 42.059 -0.050 0.000 0.908 35 L HN 0.384 nan 8.230 nan 0.000 0.437 36 G N 0.442 109.182 108.800 -0.100 0.000 2.446 36 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 36 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 36 G C 1.657 176.431 174.900 -0.210 0.000 1.168 36 G CA 1.031 46.063 45.100 -0.114 0.000 0.771 36 G HN 0.351 nan 8.290 nan 0.000 0.551 37 R N 0.335 120.672 120.500 -0.273 0.000 2.066 37 R HA 0.102 4.441 4.340 -0.000 0.000 0.232 37 R C 2.448 178.366 176.300 -0.636 0.000 1.131 37 R CA 1.343 57.139 56.100 -0.508 0.000 0.955 37 R CB -0.589 29.448 30.300 -0.440 0.000 0.851 37 R HN 0.370 nan 8.270 nan 0.000 0.432 38 I N 0.564 120.938 120.570 -0.326 0.000 2.163 38 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 38 I C 1.923 177.979 176.117 -0.102 0.000 1.085 38 I CA 0.913 62.123 61.300 -0.150 0.000 1.347 38 I CB -0.241 37.742 38.000 -0.029 0.000 1.044 38 I HN 0.214 nan 8.210 nan 0.000 0.408 39 L N 0.733 121.894 121.223 -0.103 0.000 2.131 39 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 39 L C 2.445 179.218 176.870 -0.163 0.000 1.092 39 L CA 1.844 56.648 54.840 -0.059 0.000 0.759 39 L CB -1.272 40.773 42.059 -0.023 0.000 0.903 39 L HN 0.208 nan 8.230 nan 0.000 0.435 40 G N -2.041 106.610 108.800 -0.248 0.000 2.402 40 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 40 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 40 G C 1.358 176.109 174.900 -0.248 0.000 1.162 40 G CA 0.379 45.304 45.100 -0.292 0.000 0.777 40 G HN 0.302 nan 8.290 nan 0.000 0.539 41 Y N 1.361 121.508 120.300 -0.255 0.000 2.333 41 Y HA -0.000 4.549 4.550 -0.002 0.000 0.290 41 Y C 2.785 178.620 175.900 -0.109 0.000 1.144 41 Y CA 0.503 58.486 58.100 -0.194 0.000 1.228 41 Y CB -0.174 38.201 38.460 -0.142 0.000 0.985 41 Y HN 0.205 nan 8.280 nan 0.000 0.542 42 E N -0.131 120.111 120.200 0.071 0.000 2.072 42 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 42 E C 2.384 178.970 176.600 -0.024 0.000 0.982 42 E CA 0.770 57.228 56.400 0.097 0.000 0.803 42 E CB -0.300 29.520 29.700 0.201 0.000 0.755 42 E HN 0.463 nan 8.360 nan 0.000 0.453 43 I N 0.995 121.385 120.570 -0.301 0.000 2.252 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 43 I C 2.284 178.281 176.117 -0.201 0.000 1.102 43 I CA 0.689 61.665 61.300 -0.540 0.000 1.385 43 I CB -0.191 37.335 38.000 -0.790 0.000 1.064 43 I HN -0.055 nan 8.210 nan 0.000 0.414 44 S N 0.944 116.651 115.700 0.011 0.000 2.400 44 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 44 S C 1.644 176.264 174.600 0.034 0.000 1.025 44 S CA 1.194 59.443 58.200 0.081 0.000 0.993 44 S CB -0.383 62.862 63.200 0.075 0.000 0.808 44 S HN 0.453 nan 8.310 nan 0.000 0.478 45 N N 0.983 119.703 118.700 0.034 0.000 2.512 45 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 45 N C 1.591 177.172 175.510 0.119 0.000 1.073 45 N CA 1.380 54.465 53.050 0.057 0.000 0.911 45 N CB -0.183 38.350 38.487 0.077 0.000 0.964 45 N HN 0.684 nan 8.380 nan 0.000 0.447 46 T N -2.918 111.705 114.554 0.116 0.000 3.001 46 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 46 T C 0.892 175.670 174.700 0.129 0.000 1.040 46 T CA -0.258 61.942 62.100 0.165 0.000 0.985 46 T CB 0.220 69.200 68.868 0.187 0.000 1.011 46 T HN -0.089 nan 8.240 nan 0.000 0.509 47 L N 2.442 123.716 121.223 0.085 0.000 2.461 47 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 47 L C 0.377 177.337 176.870 0.150 0.000 1.197 47 L CA -0.387 54.498 54.840 0.075 0.000 0.836 47 L CB 0.265 42.339 42.059 0.026 0.000 1.105 47 L HN 0.208 nan 8.230 nan 0.000 0.477 48 D N 1.817 122.274 120.400 0.095 0.000 2.472 48 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 48 D C -0.614 175.758 176.300 0.120 0.000 1.174 48 D CA 0.588 54.627 54.000 0.066 0.000 0.883 48 D CB 0.492 41.304 40.800 0.021 0.000 1.149 48 D HN 0.284 nan 8.370 nan 0.000 0.488 49 Y N 0.100 120.415 120.300 0.024 0.000 2.630 49 Y HA 0.721 5.270 4.550 -0.001 0.000 0.337 49 Y C -0.454 175.456 175.900 0.018 0.000 1.051 49 Y CA -1.330 56.782 58.100 0.019 0.000 1.121 49 Y CB 1.196 39.666 38.460 0.018 0.000 1.299 49 Y HN 0.041 nan 8.280 nan 0.000 0.498 50 E N 1.081 121.381 120.200 0.167 0.000 2.293 50 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 50 E C -1.389 175.304 176.600 0.154 0.000 0.879 50 E CA -0.642 55.797 56.400 0.064 0.000 0.756 50 E CB 1.809 31.533 29.700 0.041 0.000 1.208 50 E HN 0.703 nan 8.360 nan 0.000 0.428 51 I N 3.448 124.082 120.570 0.105 0.000 2.581 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 51 I C 0.240 176.397 176.117 0.067 0.000 1.047 51 I CA -0.440 60.928 61.300 0.114 0.000 1.374 51 I CB 0.543 38.594 38.000 0.086 0.000 1.423 51 I HN 0.326 nan 8.210 nan 0.000 0.549 52 V N 1.639 121.587 119.914 0.058 0.000 3.084 52 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 52 V C -0.960 175.150 176.094 0.027 0.000 1.311 52 V CA -0.769 61.553 62.300 0.037 0.000 1.062 52 V CB 1.932 33.775 31.823 0.033 0.000 1.113 52 V HN 0.789 nan 8.190 nan 0.000 0.468 53 E N -0.054 120.158 120.200 0.019 0.000 2.260 53 E HA 0.640 4.990 4.350 -0.000 0.000 0.266 53 E C -1.245 175.360 176.600 0.009 0.000 0.887 53 E CA -0.599 55.809 56.400 0.014 0.000 0.777 53 E CB 2.339 32.046 29.700 0.012 0.000 1.205 53 E HN 1.033 nan 8.360 nan 0.000 0.414 54 V N 0.538 120.455 119.914 0.006 0.000 3.177 54 V HA 0.648 4.768 4.120 -0.000 0.000 0.319 54 V C -0.612 175.482 176.094 0.001 0.000 1.125 54 V CA -0.722 61.580 62.300 0.003 0.000 1.029 54 V CB 1.851 33.673 31.823 -0.000 0.000 1.119 54 V HN 0.652 nan 8.190 nan 0.000 0.452 55 E N 1.549 121.748 120.200 -0.000 0.000 2.155 55 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 55 E C -0.341 176.257 176.600 -0.003 0.000 0.886 55 E CA -0.507 55.892 56.400 -0.001 0.000 0.752 55 E CB 1.736 31.436 29.700 -0.001 0.000 1.133 55 E HN 0.979 nan 8.360 nan 0.000 0.414 56 T N -0.210 114.342 114.554 -0.004 0.000 2.856 56 T HA 0.116 4.465 4.350 -0.000 0.000 0.306 56 T C -1.755 172.942 174.700 -0.005 0.000 1.062 56 T CA -1.382 60.715 62.100 -0.005 0.000 1.083 56 T CB 0.879 69.744 68.868 -0.005 0.000 0.984 56 T HN 0.083 nan 8.240 nan 0.000 0.542 57 P HA 0.049 nan 4.420 nan 0.000 0.222 57 P C 1.175 178.472 177.300 -0.004 0.000 1.147 57 P CA 0.355 63.452 63.100 -0.005 0.000 0.790 57 P CB -0.030 31.667 31.700 -0.006 0.000 0.780 58 L N -1.078 120.143 121.223 -0.004 0.000 2.834 58 L HA 0.034 4.374 4.340 -0.000 0.000 0.252 58 L C 1.954 178.822 176.870 -0.003 0.000 1.152 58 L CA 1.698 56.536 54.840 -0.004 0.000 0.898 58 L CB -2.134 39.922 42.059 -0.004 0.000 1.078 58 L HN 0.205 nan 8.230 nan 0.000 0.439 59 G N -0.738 108.060 108.800 -0.002 0.000 2.530 59 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.247 59 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.247 59 G C 0.747 175.646 174.900 -0.001 0.000 1.067 59 G CA 0.689 45.788 45.100 -0.002 0.000 0.650 59 G HN 0.262 nan 8.290 nan 0.000 0.531 60 V N 0.735 120.648 119.914 -0.001 0.000 3.625 60 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 60 V C 0.921 177.015 176.094 -0.000 0.000 1.112 60 V CA 0.799 63.099 62.300 -0.001 0.000 1.173 60 V CB 0.872 32.694 31.823 -0.001 0.000 1.096 60 V HN 0.500 nan 8.190 nan 0.000 0.486 61 K N -0.024 120.376 120.400 0.000 0.000 2.435 61 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 61 K C -0.799 175.802 176.600 0.002 0.000 0.954 61 K CA -0.522 55.765 56.287 0.001 0.000 0.820 61 K CB 2.174 34.676 32.500 0.003 0.000 1.292 61 K HN 0.805 nan 8.250 nan 0.000 0.436 62 T N 0.452 115.007 114.554 0.003 0.000 2.932 62 T HA 0.275 4.625 4.350 -0.000 0.000 0.318 62 T C -1.377 173.327 174.700 0.006 0.000 1.265 62 T CA -0.869 61.233 62.100 0.003 0.000 1.036 62 T CB 1.100 69.968 68.868 -0.000 0.000 1.209 62 T HN 0.251 nan 8.240 nan 0.000 0.484 63 K N 1.706 122.112 120.400 0.010 0.000 2.202 63 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 63 K C 0.544 177.153 176.600 0.015 0.000 1.010 63 K CA -0.159 56.138 56.287 0.016 0.000 0.940 63 K CB 1.170 33.683 32.500 0.022 0.000 0.983 63 K HN 0.854 nan 8.250 nan 0.000 0.475 64 G N -0.374 108.439 108.800 0.021 0.000 2.788 64 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 64 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 64 G C -1.470 173.448 174.900 0.031 0.000 1.392 64 G CA -0.516 44.592 45.100 0.014 0.000 0.810 64 G HN 0.299 nan 8.290 nan 0.000 0.508 65 V N 0.236 120.155 119.914 0.009 0.000 2.628 65 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 65 V C -1.184 174.922 176.094 0.020 0.000 1.045 65 V CA -0.423 61.889 62.300 0.020 0.000 0.905 65 V CB 1.966 33.727 31.823 -0.103 0.000 0.997 65 V HN 0.830 nan 8.190 nan 0.000 0.436 66 D N 3.053 123.499 120.400 0.075 0.000 2.375 66 D HA 0.342 4.981 4.640 -0.000 0.000 0.241 66 D C -0.421 175.943 176.300 0.107 0.000 1.361 66 D CA -0.407 53.629 54.000 0.060 0.000 0.995 66 D CB 0.963 41.793 40.800 0.051 0.000 1.312 66 D HN 0.452 nan 8.370 nan 0.000 0.576 67 I N 3.663 124.283 120.570 0.083 0.000 2.349 67 I HA 0.104 4.274 4.170 -0.000 0.000 0.302 67 I C 1.710 177.879 176.117 0.088 0.000 1.180 67 I CA -0.218 61.157 61.300 0.125 0.000 1.405 67 I CB -0.093 37.957 38.000 0.084 0.000 1.474 67 I HN 0.399 nan 8.210 nan 0.000 0.632 68 T N -0.821 113.783 114.554 0.084 0.000 2.897 68 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 68 T C 1.259 175.984 174.700 0.042 0.000 1.084 68 T CA 1.041 63.172 62.100 0.053 0.000 1.123 68 T CB -0.254 68.640 68.868 0.043 0.000 0.865 68 T HN 0.444 nan 8.240 nan 0.000 0.496 69 D N 0.815 121.243 120.400 0.046 0.000 2.392 69 D HA 0.104 4.744 4.640 -0.000 0.000 0.228 69 D C 1.514 177.818 176.300 0.007 0.000 1.003 69 D CA 0.138 54.150 54.000 0.020 0.000 0.917 69 D CB -0.364 40.447 40.800 0.018 0.000 0.890 69 D HN 0.431 nan 8.370 nan 0.000 0.532 70 L N 0.092 121.343 121.223 0.046 0.000 2.622 70 L HA 0.006 4.346 4.340 -0.000 0.000 0.233 70 L C 1.508 178.412 176.870 0.057 0.000 1.156 70 L CA 0.394 55.287 54.840 0.087 0.000 0.866 70 L CB -0.035 42.092 42.059 0.114 0.000 0.980 70 L HN 0.019 nan 8.230 nan 0.000 0.448 71 N N -0.410 118.305 118.700 0.025 0.000 2.322 71 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 71 N C 0.154 175.661 175.510 -0.006 0.000 1.088 71 N CA 0.274 53.333 53.050 0.015 0.000 0.885 71 N CB 0.396 38.891 38.487 0.014 0.000 1.013 71 N HN 0.291 nan 8.380 nan 0.000 0.472 72 N N 1.485 120.172 118.700 -0.022 0.000 3.040 72 N HA 0.229 4.969 4.740 -0.000 0.000 0.305 72 N C -0.818 174.643 175.510 -0.081 0.000 1.611 72 N CA -0.000 53.028 53.050 -0.037 0.000 1.049 72 N CB 1.049 39.522 38.487 -0.024 0.000 1.342 72 N HN 0.051 nan 8.380 nan 0.000 0.497 73 I N 0.855 121.364 120.570 -0.102 0.000 2.545 73 I HA 0.420 4.589 4.170 -0.000 0.000 0.292 73 I C -0.139 175.903 176.117 -0.125 0.000 1.040 73 I CA -0.932 60.258 61.300 -0.183 0.000 1.068 73 I CB 2.131 39.934 38.000 -0.327 0.000 1.251 73 I HN -0.242 nan 8.210 nan 0.000 0.424 74 V N 6.778 126.616 119.914 -0.126 0.000 2.443 74 V HA 0.474 4.594 4.120 -0.000 0.000 0.293 74 V C 0.032 176.072 176.094 -0.090 0.000 1.021 74 V CA -0.461 61.791 62.300 -0.079 0.000 0.848 74 V CB 2.245 34.037 31.823 -0.051 0.000 0.998 74 V HN 0.461 nan 8.190 nan 0.000 0.424 75 I N 6.128 126.657 120.570 -0.069 0.000 2.353 75 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 75 I C -0.010 176.090 176.117 -0.028 0.000 0.992 75 I CA -0.527 60.739 61.300 -0.056 0.000 1.268 75 I CB 1.575 39.558 38.000 -0.029 0.000 1.387 75 I HN 0.625 nan 8.210 nan 0.000 0.478 76 I N 3.503 124.058 120.570 -0.024 0.000 2.328 76 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 76 I C -0.333 175.781 176.117 -0.006 0.000 1.012 76 I CA -0.369 60.922 61.300 -0.014 0.000 1.195 76 I CB 1.107 39.095 38.000 -0.021 0.000 1.350 76 I HN 0.615 nan 8.210 nan 0.000 0.464 77 N N 7.796 126.497 118.700 0.002 0.000 2.482 77 N HA 0.283 5.023 4.740 -0.000 0.000 0.242 77 N C -0.473 175.036 175.510 -0.001 0.000 1.100 77 N CA -0.642 52.413 53.050 0.008 0.000 0.946 77 N CB 0.653 39.150 38.487 0.018 0.000 1.227 77 N HN 0.709 nan 8.380 nan 0.000 0.508 78 I N 4.524 125.092 120.570 -0.004 0.000 2.578 78 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 78 I C 0.891 176.996 176.117 -0.020 0.000 1.126 78 I CA -0.174 61.114 61.300 -0.019 0.000 1.380 78 I CB 0.389 38.384 38.000 -0.007 0.000 1.408 78 I HN 0.480 nan 8.210 nan 0.000 0.532 79 L N 8.424 129.621 121.223 -0.044 0.000 2.640 79 L HA -0.108 4.232 4.340 -0.000 0.000 0.280 79 L C 1.150 177.988 176.870 -0.053 0.000 1.229 79 L CA 0.871 55.688 54.840 -0.039 0.000 0.919 79 L CB -0.023 42.010 42.059 -0.044 0.000 1.168 79 L HN 0.849 nan 8.230 nan 0.000 0.496 80 R N 1.770 122.190 120.500 -0.132 0.000 2.418 80 R HA -0.223 4.116 4.340 -0.000 0.000 0.061 80 R C 1.386 177.562 176.300 -0.206 0.000 0.916 80 R CA 1.382 57.230 56.100 -0.422 0.000 1.698 80 R CB -1.810 28.213 30.300 -0.461 0.000 0.504 80 R HN 0.691 nan 8.270 nan 0.000 0.694 81 A N 1.144 123.892 122.820 -0.121 0.000 1.969 81 A HA -0.234 4.086 4.320 -0.000 0.000 0.223 81 A C 2.181 179.835 177.584 0.116 0.000 1.218 81 A CA 4.228 56.292 52.037 0.044 0.000 0.667 81 A CB -0.896 18.129 19.000 0.042 0.000 0.826 81 A HN 0.917 nan 8.150 nan 0.000 0.472 82 A N -1.220 121.644 122.820 0.073 0.000 2.015 82 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 82 A C 2.141 179.785 177.584 0.101 0.000 1.163 82 A CA 1.387 53.470 52.037 0.076 0.000 0.646 82 A CB -0.820 18.206 19.000 0.043 0.000 0.806 82 A HN 0.467 nan 8.150 nan 0.000 0.448 83 V N 0.701 120.710 119.914 0.159 0.000 2.250 83 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 83 V C -0.003 176.155 176.094 0.105 0.000 1.065 83 V CA 2.946 65.346 62.300 0.166 0.000 1.039 83 V CB -1.323 30.690 31.823 0.317 0.000 0.647 83 V HN 0.420 nan 8.190 nan 0.000 0.446 84 P HA -0.096 nan 4.420 nan 0.000 0.216 84 P C 1.823 179.135 177.300 0.020 0.000 1.153 84 P CA 0.949 64.081 63.100 0.052 0.000 0.844 84 P CB -0.057 31.690 31.700 0.078 0.000 0.787 85 L N -0.336 120.908 121.223 0.034 0.000 2.017 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 85 L C 2.097 178.964 176.870 -0.005 0.000 1.073 85 L CA 1.955 56.798 54.840 0.006 0.000 0.745 85 L CB -1.213 40.859 42.059 0.023 0.000 0.894 85 L HN -0.191 nan 8.230 nan 0.000 0.432 86 V N -0.306 119.617 119.914 0.015 0.000 2.515 86 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 86 V C 2.511 178.602 176.094 -0.005 0.000 1.058 86 V CA 1.675 63.981 62.300 0.011 0.000 1.064 86 V CB -0.829 31.008 31.823 0.023 0.000 0.675 86 V HN 0.603 nan 8.190 nan 0.000 0.461 87 E N 0.618 120.814 120.200 -0.006 0.000 2.273 87 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 87 E C 2.091 178.658 176.600 -0.055 0.000 1.002 87 E CA 1.440 57.826 56.400 -0.023 0.000 0.828 87 E CB -0.253 29.435 29.700 -0.020 0.000 0.747 87 E HN 0.623 nan 8.360 nan 0.000 0.491 88 G N -0.098 108.657 108.800 -0.075 0.000 2.709 88 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 88 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 88 G C 1.424 176.210 174.900 -0.190 0.000 1.129 88 G CA -0.185 44.835 45.100 -0.134 0.000 0.793 88 G HN 0.141 nan 8.290 nan 0.000 0.524 89 L N 0.370 121.520 121.223 -0.121 0.000 2.083 89 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 89 L C 2.663 179.475 176.870 -0.096 0.000 1.083 89 L CA 0.550 55.333 54.840 -0.095 0.000 0.752 89 L CB -0.304 41.789 42.059 0.057 0.000 0.899 89 L HN 0.148 nan 8.230 nan 0.000 0.433 90 L N -0.261 120.933 121.223 -0.048 0.000 2.265 90 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 90 L C 2.416 179.221 176.870 -0.108 0.000 1.117 90 L CA 0.761 55.583 54.840 -0.030 0.000 0.782 90 L CB -0.425 41.625 42.059 -0.014 0.000 0.914 90 L HN 0.247 nan 8.230 nan 0.000 0.441 91 K N -0.046 120.244 120.400 -0.183 0.000 2.288 91 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 91 K C 1.788 178.230 176.600 -0.264 0.000 1.048 91 K CA 1.155 57.326 56.287 -0.193 0.000 0.956 91 K CB 0.036 32.401 32.500 -0.225 0.000 0.746 91 K HN 0.275 nan 8.250 nan 0.000 0.461 92 A N -0.322 122.203 122.820 -0.492 0.000 2.229 92 A HA 0.245 4.565 4.320 -0.000 0.000 0.211 92 A C 0.375 177.394 177.584 -0.941 0.000 1.193 92 A CA -0.120 51.471 52.037 -0.744 0.000 0.879 92 A CB 0.312 18.596 19.000 -1.194 0.000 0.911 92 A HN 0.160 nan 8.150 nan 0.000 0.492 93 F N 0.111 120.015 119.950 -0.076 0.000 2.646 93 F HA 0.299 4.824 4.527 -0.004 0.000 0.336 93 F C -1.773 173.995 175.800 -0.054 0.000 1.437 93 F CA -1.592 56.365 58.000 -0.071 0.000 1.142 93 F CB 1.503 40.440 39.000 -0.105 0.000 1.530 93 F HN 0.038 nan 8.300 nan 0.000 0.591 94 P HA -0.159 nan 4.420 nan 0.000 0.220 94 P C 0.653 177.981 177.300 0.048 0.000 1.148 94 P CA 1.249 64.371 63.100 0.037 0.000 0.803 94 P CB 0.268 31.973 31.700 0.009 0.000 0.782 95 K N -0.232 120.207 120.400 0.064 0.000 2.504 95 K HA 0.302 4.622 4.320 -0.000 0.000 0.199 95 K C 0.843 177.465 176.600 0.038 0.000 1.028 95 K CA -0.277 56.036 56.287 0.044 0.000 1.164 95 K CB 0.104 32.628 32.500 0.040 0.000 0.877 95 K HN 0.089 nan 8.250 nan 0.000 0.508 96 A N 1.420 124.272 122.820 0.054 0.000 2.316 96 A HA 0.413 4.733 4.320 -0.000 0.000 0.284 96 A C -0.284 177.306 177.584 0.009 0.000 1.115 96 A CA -0.510 51.539 52.037 0.020 0.000 0.812 96 A CB 0.478 19.497 19.000 0.031 0.000 1.064 96 A HN 0.201 nan 8.150 nan 0.000 0.489 97 R N 0.596 121.091 120.500 -0.009 0.000 2.349 97 R HA 0.376 4.716 4.340 -0.000 0.000 0.299 97 R C -0.226 176.071 176.300 -0.005 0.000 1.027 97 R CA -0.079 56.018 56.100 -0.004 0.000 0.958 97 R CB 1.052 31.347 30.300 -0.009 0.000 1.047 97 R HN 0.814 nan 8.270 nan 0.000 0.468 98 Q N 1.207 121.010 119.800 0.005 0.000 2.360 98 Q HA 0.389 4.729 4.340 -0.000 0.000 0.254 98 Q C -0.525 175.483 176.000 0.013 0.000 0.975 98 Q CA -0.498 55.310 55.803 0.009 0.000 0.912 98 Q CB 1.484 30.232 28.738 0.017 0.000 1.212 98 Q HN 0.839 nan 8.270 nan 0.000 0.452 99 G N 1.684 110.488 108.800 0.006 0.000 2.389 99 G HA2 0.544 4.503 3.960 -0.000 0.000 0.317 99 G HA3 0.544 4.503 3.960 -0.000 0.000 0.317 99 G C -1.066 173.848 174.900 0.023 0.000 1.137 99 G CA -0.311 44.795 45.100 0.010 0.000 0.870 99 G HN 0.481 nan 8.290 nan 0.000 0.496 100 V N 3.029 122.974 119.914 0.051 0.000 2.524 100 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 100 V C -0.310 175.837 176.094 0.088 0.000 1.035 100 V CA -0.508 61.835 62.300 0.070 0.000 0.867 100 V CB 1.368 33.255 31.823 0.107 0.000 1.004 100 V HN 0.641 nan 8.190 nan 0.000 0.426 101 I N 3.296 123.870 120.570 0.006 0.000 2.441 101 I HA 0.636 4.806 4.170 -0.000 0.000 0.295 101 I C 0.720 176.737 176.117 -0.166 0.000 0.994 101 I CA -0.477 60.787 61.300 -0.061 0.000 1.144 101 I CB 2.173 40.120 38.000 -0.088 0.000 1.314 101 I HN 0.734 nan 8.210 nan 0.000 0.445 102 G N 5.027 113.596 108.800 -0.385 0.000 2.547 102 G HA2 0.633 4.593 3.960 -0.000 0.000 0.327 102 G HA3 0.633 4.593 3.960 -0.000 0.000 0.327 102 G C -0.456 173.820 174.900 -1.039 0.000 1.118 102 G CA -0.233 44.294 45.100 -0.955 0.000 1.022 102 G HN 0.703 nan 8.290 nan 0.000 0.464 103 A N 2.078 124.661 122.820 -0.394 0.000 2.312 103 A HA 0.872 5.192 4.320 -0.000 0.000 0.328 103 A C 0.056 177.715 177.584 0.125 0.000 1.158 103 A CA -0.673 51.277 52.037 -0.144 0.000 0.821 103 A CB 1.855 20.822 19.000 -0.055 0.000 1.170 103 A HN 0.887 nan 8.150 nan 0.000 0.490 104 S N 0.690 116.500 115.700 0.183 0.000 2.668 104 S HA 0.433 4.902 4.470 -0.000 0.000 0.277 104 S C -0.554 174.205 174.600 0.264 0.000 1.170 104 S CA -0.656 57.718 58.200 0.290 0.000 0.994 104 S CB 0.712 64.195 63.200 0.471 0.000 1.051 104 S HN 0.725 nan 8.310 nan 0.000 0.484 105 R N 2.258 122.869 120.500 0.184 0.000 2.539 105 R HA 0.348 4.688 4.340 -0.000 0.000 0.275 105 R C -0.585 175.798 176.300 0.139 0.000 1.077 105 R CA -0.355 55.836 56.100 0.151 0.000 1.097 105 R CB 0.939 31.314 30.300 0.125 0.000 1.018 105 R HN 0.455 nan 8.270 nan 0.000 0.483 106 V N 4.509 124.489 119.914 0.111 0.000 2.299 106 V HA 0.030 4.150 4.120 -0.000 0.000 0.255 106 V C 0.537 176.664 176.094 0.055 0.000 1.100 106 V CA 0.029 62.371 62.300 0.070 0.000 0.938 106 V CB 0.181 32.036 31.823 0.054 0.000 1.139 106 V HN 0.722 nan 8.190 nan 0.000 0.490 107 E N 2.411 122.645 120.200 0.056 0.000 2.485 107 E HA 0.211 4.560 4.350 -0.000 0.000 0.266 107 E C -0.205 176.406 176.600 0.018 0.000 1.137 107 E CA 0.339 56.769 56.400 0.049 0.000 1.010 107 E CB 0.965 30.699 29.700 0.058 0.000 0.986 107 E HN 0.614 nan 8.360 nan 0.000 0.460 108 V N -1.661 118.251 119.914 -0.003 0.000 3.178 108 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 108 V C -0.863 175.198 176.094 -0.055 0.000 1.262 108 V CA -1.125 61.160 62.300 -0.026 0.000 1.030 108 V CB 2.182 33.987 31.823 -0.030 0.000 1.074 108 V HN 0.610 nan 8.190 nan 0.000 0.438 109 D N 0.920 121.288 120.400 -0.053 0.000 2.374 109 D HA 0.524 5.164 4.640 -0.000 0.000 0.239 109 D C 0.572 176.828 176.300 -0.074 0.000 0.991 109 D CA 0.396 54.354 54.000 -0.069 0.000 0.960 109 D CB 2.360 43.135 40.800 -0.043 0.000 1.284 109 D HN 1.311 nan 8.370 nan 0.000 0.512 110 G N 1.600 110.349 108.800 -0.084 0.000 2.411 110 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.256 110 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.256 110 G C 0.270 175.137 174.900 -0.056 0.000 0.757 110 G CA 0.783 45.839 45.100 -0.074 0.000 0.985 110 G HN 0.565 nan 8.290 nan 0.000 0.334 111 K N 1.820 122.186 120.400 -0.057 0.000 2.889 111 K HA 0.206 4.526 4.320 -0.000 0.000 0.271 111 K C 0.542 177.113 176.600 -0.047 0.000 2.413 111 K CA -0.282 55.977 56.287 -0.045 0.000 1.326 111 K CB 0.597 33.071 32.500 -0.044 0.000 2.681 111 K HN 0.552 nan 8.250 nan 0.000 0.360 112 E N 0.330 120.498 120.200 -0.055 0.000 2.458 112 E HA 0.430 4.780 4.350 -0.000 0.000 0.250 112 E C -1.272 175.283 176.600 -0.076 0.000 0.883 112 E CA -0.927 55.439 56.400 -0.058 0.000 0.868 112 E CB 2.317 31.986 29.700 -0.051 0.000 1.593 112 E HN -0.151 nan 8.360 nan 0.000 0.410 113 V N 2.692 122.554 119.914 -0.087 0.000 2.432 113 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 113 V C -2.222 173.790 176.094 -0.137 0.000 1.043 113 V CA -1.530 60.702 62.300 -0.114 0.000 0.925 113 V CB 0.605 32.355 31.823 -0.122 0.000 0.985 113 V HN 0.494 nan 8.190 nan 0.000 0.466 114 P HA 0.122 nan 4.420 nan 0.000 0.262 114 P C 0.309 177.496 177.300 -0.188 0.000 1.182 114 P CA 0.150 63.183 63.100 -0.111 0.000 0.761 114 P CB 0.493 32.150 31.700 -0.072 0.000 0.795 115 K N 1.727 122.043 120.400 -0.139 0.000 2.335 115 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 115 K C 0.039 176.701 176.600 0.103 0.000 1.058 115 K CA 0.516 56.699 56.287 -0.173 0.000 0.988 115 K CB 0.359 32.816 32.500 -0.072 0.000 0.880 115 K HN 0.633 nan 8.250 nan 0.000 0.513 116 D N 0.194 120.646 120.400 0.086 0.000 2.711 116 D HA 0.102 4.742 4.640 -0.000 0.000 0.204 116 D C -0.762 175.586 176.300 0.080 0.000 1.257 116 D CA -0.320 53.757 54.000 0.128 0.000 0.808 116 D CB 0.506 41.388 40.800 0.137 0.000 1.780 116 D HN -0.144 nan 8.370 nan 0.000 0.537 117 M N 0.887 120.538 119.600 0.085 0.000 2.598 117 M HA 0.355 4.834 4.480 -0.000 0.000 0.317 117 M C -0.329 176.015 176.300 0.075 0.000 1.201 117 M CA -0.874 54.468 55.300 0.070 0.000 0.971 117 M CB 1.568 34.211 32.600 0.072 0.000 1.657 117 M HN 0.155 nan 8.290 nan 0.000 0.470 118 D N 1.580 122.021 120.400 0.069 0.000 2.350 118 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 118 D C -0.820 175.540 176.300 0.100 0.000 1.119 118 D CA 0.064 54.110 54.000 0.076 0.000 0.886 118 D CB 1.459 42.298 40.800 0.064 0.000 1.195 118 D HN 0.156 nan 8.370 nan 0.000 0.437 119 V N 2.819 122.797 119.914 0.107 0.000 2.495 119 V HA 0.169 4.289 4.120 -0.000 0.000 0.298 119 V C -0.653 175.548 176.094 0.179 0.000 1.031 119 V CA -0.956 61.422 62.300 0.130 0.000 0.871 119 V CB 1.414 33.288 31.823 0.086 0.000 0.988 119 V HN 0.420 nan 8.190 nan 0.000 0.432 120 Y N 5.951 126.293 120.300 0.071 0.000 2.331 120 Y HA 0.619 5.170 4.550 0.001 0.000 0.338 120 Y C -0.533 175.422 175.900 0.093 0.000 0.976 120 Y CA -1.404 56.747 58.100 0.085 0.000 1.137 120 Y CB 1.002 39.524 38.460 0.104 0.000 1.172 120 Y HN 0.450 nan 8.280 nan 0.000 0.478 121 I N 9.014 129.513 120.570 -0.118 0.000 2.291 121 I HA 0.049 4.218 4.170 -0.000 0.000 0.292 121 I C -0.230 175.652 176.117 -0.391 0.000 1.064 121 I CA -0.446 60.682 61.300 -0.286 0.000 1.269 121 I CB -0.127 37.784 38.000 -0.148 0.000 1.418 121 I HN 0.865 nan 8.210 nan 0.000 0.485 122 Y N 5.954 125.945 120.300 -0.514 0.000 2.485 122 Y HA 0.455 5.004 4.550 -0.002 0.000 0.260 122 Y C -0.542 175.336 175.900 -0.037 0.000 1.173 122 Y CA -0.996 56.882 58.100 -0.370 0.000 1.252 122 Y CB -0.114 38.033 38.460 -0.520 0.000 1.123 122 Y HN 0.417 nan 8.280 nan 0.000 0.524 123 Y N 0.884 120.905 120.300 -0.465 0.000 2.457 123 Y HA 0.473 5.022 4.550 -0.002 0.000 0.322 123 Y C -1.698 174.048 175.900 -0.256 0.000 1.218 123 Y CA -1.848 56.087 58.100 -0.275 0.000 1.116 123 Y CB 1.363 39.675 38.460 -0.246 0.000 1.335 123 Y HN 0.013 nan 8.280 nan 0.000 0.452 124 K N 5.058 125.100 120.400 -0.597 0.000 2.635 124 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 124 K C -2.024 174.386 176.600 -0.317 0.000 1.033 124 K CA -0.728 55.377 56.287 -0.303 0.000 0.919 124 K CB 0.940 33.319 32.500 -0.203 0.000 1.289 124 K HN 0.441 nan 8.250 nan 0.000 0.463 125 K N 5.882 126.205 120.400 -0.128 0.000 2.675 125 K HA 0.373 4.693 4.320 -0.000 0.000 0.224 125 K C -1.181 175.415 176.600 -0.006 0.000 1.003 125 K CA -0.610 55.642 56.287 -0.058 0.000 1.034 125 K CB 0.925 33.455 32.500 0.051 0.000 1.218 125 K HN 0.509 nan 8.250 nan 0.000 0.507 126 I N 3.651 124.203 120.570 -0.030 0.000 2.436 126 I HA 0.382 4.551 4.170 -0.000 0.000 0.289 126 I C -1.962 174.144 176.117 -0.019 0.000 1.010 126 I CA -2.672 58.616 61.300 -0.019 0.000 1.098 126 I CB 0.979 38.962 38.000 -0.030 0.000 1.266 126 I HN 0.196 nan 8.210 nan 0.000 0.434 127 P HA 0.121 nan 4.420 nan 0.000 0.271 127 P C -0.858 176.433 177.300 -0.015 0.000 1.244 127 P CA -0.202 62.891 63.100 -0.011 0.000 0.793 127 P CB 0.439 32.134 31.700 -0.009 0.000 0.984 128 D N 0.025 120.417 120.400 -0.013 0.000 2.383 128 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 128 D C -0.153 176.139 176.300 -0.013 0.000 1.166 128 D CA 0.210 54.202 54.000 -0.013 0.000 0.879 128 D CB -0.055 40.738 40.800 -0.011 0.000 1.164 128 D HN 0.173 nan 8.370 nan 0.000 0.462 129 I N 3.117 123.678 120.570 -0.014 0.000 2.301 129 I HA 0.140 4.309 4.170 -0.000 0.000 0.292 129 I C 0.538 176.649 176.117 -0.010 0.000 1.046 129 I CA -0.576 60.716 61.300 -0.014 0.000 1.282 129 I CB 0.545 38.535 38.000 -0.015 0.000 1.409 129 I HN 0.137 nan 8.210 nan 0.000 0.484 130 R N 5.653 126.147 120.500 -0.009 0.000 2.402 130 R HA 0.270 4.610 4.340 -0.000 0.000 0.331 130 R C 0.367 176.665 176.300 -0.003 0.000 1.040 130 R CA -0.368 55.729 56.100 -0.006 0.000 0.980 130 R CB 0.236 30.533 30.300 -0.006 0.000 0.967 130 R HN 0.722 nan 8.270 nan 0.000 0.440 131 A N 3.209 126.029 122.820 -0.001 0.000 2.561 131 A HA -0.032 4.288 4.320 -0.000 0.000 0.234 131 A C 0.759 178.346 177.584 0.006 0.000 1.055 131 A CA 0.174 52.213 52.037 0.003 0.000 0.756 131 A CB 0.189 19.191 19.000 0.002 0.000 0.986 131 A HN 0.880 nan 8.150 nan 0.000 0.505 132 K N -0.245 120.161 120.400 0.010 0.000 3.495 132 K HA -0.208 4.112 4.320 -0.000 0.000 0.315 132 K C 0.913 177.520 176.600 0.013 0.000 1.301 132 K CA 1.504 57.800 56.287 0.015 0.000 0.985 132 K CB -1.911 30.596 32.500 0.012 0.000 1.244 132 K HN 0.598 nan 8.250 nan 0.000 0.433 133 V N 0.048 119.967 119.914 0.008 0.000 2.854 133 V HA 0.032 4.152 4.120 -0.000 0.000 0.236 133 V C 0.746 176.839 176.094 -0.002 0.000 1.157 133 V CA 0.568 62.870 62.300 0.004 0.000 1.187 133 V CB 0.236 32.059 31.823 0.000 0.000 0.949 133 V HN 0.116 nan 8.190 nan 0.000 0.488 134 D N 1.823 122.219 120.400 -0.006 0.000 2.341 134 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 134 D C -0.356 175.936 176.300 -0.015 0.000 1.106 134 D CA 0.174 54.163 54.000 -0.018 0.000 0.905 134 D CB 0.419 41.205 40.800 -0.023 0.000 1.202 134 D HN 0.240 nan 8.370 nan 0.000 0.426 135 N N 1.172 119.849 118.700 -0.037 0.000 2.501 135 N HA 0.166 4.906 4.740 -0.000 0.000 0.245 135 N C -0.684 174.797 175.510 -0.048 0.000 0.974 135 N CA -0.340 52.702 53.050 -0.014 0.000 0.941 135 N CB 1.702 40.153 38.487 -0.060 0.000 1.122 135 N HN 0.082 nan 8.380 nan 0.000 0.507 136 V N 3.830 123.745 119.914 0.002 0.000 2.498 136 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 136 V C 0.625 176.725 176.094 0.010 0.000 1.048 136 V CA -0.351 61.936 62.300 -0.021 0.000 0.967 136 V CB 0.968 32.782 31.823 -0.014 0.000 0.988 136 V HN 0.453 nan 8.190 nan 0.000 0.473 137 I N 6.061 126.593 120.570 -0.063 0.000 2.382 137 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 137 I C -0.376 175.725 176.117 -0.026 0.000 1.007 137 I CA -0.260 61.006 61.300 -0.057 0.000 1.142 137 I CB 1.442 39.310 38.000 -0.221 0.000 1.289 137 I HN 0.432 nan 8.210 nan 0.000 0.453 138 I N 5.842 126.421 120.570 0.015 0.000 2.325 138 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 138 I C 0.438 176.570 176.117 0.024 0.000 1.019 138 I CA -0.224 61.082 61.300 0.009 0.000 1.302 138 I CB 1.369 39.372 38.000 0.005 0.000 1.401 138 I HN 0.583 nan 8.210 nan 0.000 0.485 139 A N 5.332 128.162 122.820 0.016 0.000 2.318 139 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 139 A C -0.908 176.696 177.584 0.032 0.000 1.170 139 A CA -0.328 51.725 52.037 0.027 0.000 0.810 139 A CB 1.043 20.055 19.000 0.020 0.000 1.198 139 A HN 0.666 nan 8.150 nan 0.000 0.484 140 D N 2.702 123.129 120.400 0.044 0.000 2.484 140 D HA 0.291 4.931 4.640 -0.000 0.000 0.206 140 D C -2.389 173.946 176.300 0.059 0.000 1.322 140 D CA -0.874 53.155 54.000 0.048 0.000 0.913 140 D CB 2.021 42.847 40.800 0.044 0.000 1.559 140 D HN 0.088 nan 8.370 nan 0.000 0.565 141 P HA -0.137 nan 4.420 nan 0.000 0.217 141 P C 0.190 177.533 177.300 0.071 0.000 1.158 141 P CA 1.619 64.757 63.100 0.065 0.000 0.887 141 P CB 0.245 31.994 31.700 0.081 0.000 0.792 142 M N -1.546 118.098 119.600 0.074 0.000 2.528 142 M HA 0.388 4.868 4.480 -0.000 0.000 0.321 142 M C -0.403 175.944 176.300 0.079 0.000 1.153 142 M CA -0.287 55.060 55.300 0.078 0.000 0.951 142 M CB 2.550 35.196 32.600 0.077 0.000 1.705 142 M HN -0.332 nan 8.290 nan 0.000 0.451 143 I N 1.693 122.315 120.570 0.086 0.000 2.521 143 I HA 0.407 4.577 4.170 -0.000 0.000 0.277 143 I C 0.265 176.447 176.117 0.108 0.000 1.054 143 I CA -0.296 61.059 61.300 0.090 0.000 1.117 143 I CB 1.474 39.524 38.000 0.082 0.000 1.217 143 I HN 0.950 nan 8.210 nan 0.000 0.469 144 A N 3.835 126.730 122.820 0.124 0.000 1.974 144 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 144 A C 1.829 179.538 177.584 0.208 0.000 1.479 144 A CA 1.520 53.649 52.037 0.153 0.000 0.615 144 A CB -0.555 18.538 19.000 0.155 0.000 1.130 144 A HN 0.593 nan 8.150 nan 0.000 0.497 145 T N -3.807 110.876 114.554 0.215 0.000 3.086 145 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 145 T C 0.943 175.771 174.700 0.214 0.000 1.074 145 T CA 1.116 63.411 62.100 0.326 0.000 0.988 145 T CB 0.331 69.358 68.868 0.264 0.000 0.988 145 T HN 1.899 nan 8.240 nan 0.000 0.530 146 A N 0.770 123.672 122.820 0.137 0.000 3.132 146 A HA -0.268 4.052 4.320 -0.000 0.000 0.266 146 A C 1.920 179.558 177.584 0.090 0.000 1.216 146 A CA 1.337 53.427 52.037 0.087 0.000 0.985 146 A CB -2.653 16.372 19.000 0.042 0.000 1.102 146 A HN 0.615 nan 8.150 nan 0.000 0.833 147 S N -0.761 115.005 115.700 0.110 0.000 2.359 147 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 147 S C 1.953 176.600 174.600 0.079 0.000 1.039 147 S CA 2.169 60.429 58.200 0.100 0.000 1.042 147 S CB -0.576 62.688 63.200 0.106 0.000 0.915 147 S HN 0.869 nan 8.310 nan 0.000 0.439 148 T N 2.170 116.769 114.554 0.074 0.000 2.652 148 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 148 T C 1.862 176.584 174.700 0.037 0.000 1.039 148 T CA 1.668 63.800 62.100 0.054 0.000 1.153 148 T CB -0.387 68.513 68.868 0.053 0.000 0.863 148 T HN 0.192 nan 8.240 nan 0.000 0.428 149 M N 1.150 120.775 119.600 0.041 0.000 2.082 149 M HA -0.013 4.467 4.480 -0.000 0.000 0.258 149 M C 2.003 178.310 176.300 0.011 0.000 1.071 149 M CA 1.594 56.908 55.300 0.023 0.000 1.103 149 M CB -0.962 31.659 32.600 0.034 0.000 1.307 149 M HN 0.190 nan 8.290 nan 0.000 0.409 150 L N -0.547 120.705 121.223 0.049 0.000 2.079 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 150 L C 2.417 179.325 176.870 0.063 0.000 1.081 150 L CA 1.493 56.386 54.840 0.088 0.000 0.752 150 L CB -0.966 41.178 42.059 0.142 0.000 0.896 150 L HN 0.299 nan 8.230 nan 0.000 0.433 151 K N 0.349 120.779 120.400 0.048 0.000 2.063 151 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 151 K C 1.760 178.364 176.600 0.007 0.000 1.048 151 K CA 1.695 58.003 56.287 0.035 0.000 0.928 151 K CB -0.443 32.076 32.500 0.032 0.000 0.713 151 K HN 0.100 nan 8.250 nan 0.000 0.442 152 V N 0.759 120.665 119.914 -0.014 0.000 2.407 152 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 152 V C 2.262 178.319 176.094 -0.061 0.000 1.041 152 V CA 1.388 63.665 62.300 -0.037 0.000 1.040 152 V CB -0.384 31.415 31.823 -0.040 0.000 0.671 152 V HN 0.260 nan 8.190 nan 0.000 0.455 153 L N 0.159 121.320 121.223 -0.103 0.000 2.187 153 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 153 L C 2.529 179.326 176.870 -0.121 0.000 1.100 153 L CA 1.729 56.434 54.840 -0.225 0.000 0.765 153 L CB -0.529 41.222 42.059 -0.513 0.000 0.904 153 L HN 0.460 nan 8.230 nan 0.000 0.437 154 E N 0.282 120.474 120.200 -0.012 0.000 2.171 154 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 154 E C 2.052 178.665 176.600 0.022 0.000 0.997 154 E CA 1.719 58.149 56.400 0.050 0.000 0.810 154 E CB 0.155 29.885 29.700 0.050 0.000 0.738 154 E HN 0.513 nan 8.360 nan 0.000 0.467 155 E N -0.956 119.238 120.200 -0.010 0.000 2.162 155 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 155 E C 1.861 178.447 176.600 -0.022 0.000 0.953 155 E CA 0.603 56.994 56.400 -0.014 0.000 0.849 155 E CB 0.360 30.046 29.700 -0.024 0.000 0.810 155 E HN 0.139 nan 8.360 nan 0.000 0.470 156 V N 1.092 120.980 119.914 -0.043 0.000 3.026 156 V HA -0.170 3.950 4.120 -0.000 0.000 0.265 156 V C 2.044 178.114 176.094 -0.039 0.000 1.121 156 V CA 0.965 63.237 62.300 -0.047 0.000 1.142 156 V CB -0.037 31.745 31.823 -0.068 0.000 0.730 156 V HN 0.197 nan 8.190 nan 0.000 0.503 157 V N 0.817 120.713 119.914 -0.029 0.000 2.575 157 V HA -0.104 4.016 4.120 -0.000 0.000 0.242 157 V C 2.307 178.417 176.094 0.028 0.000 1.045 157 V CA 1.580 63.886 62.300 0.010 0.000 1.065 157 V CB -0.406 31.462 31.823 0.074 0.000 0.717 157 V HN 0.726 nan 8.190 nan 0.000 0.467 158 K N 1.724 122.139 120.400 0.025 0.000 2.574 158 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 158 K C 1.500 178.105 176.600 0.009 0.000 1.035 158 K CA 1.354 57.652 56.287 0.019 0.000 0.982 158 K CB -0.207 32.302 32.500 0.016 0.000 0.795 158 K HN 0.369 nan 8.250 nan 0.000 0.491 159 A N 2.112 124.934 122.820 0.004 0.000 2.308 159 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 159 A C 0.404 177.990 177.584 0.003 0.000 1.216 159 A CA 0.016 52.053 52.037 -0.000 0.000 0.864 159 A CB -0.618 18.378 19.000 -0.007 0.000 0.902 159 A HN 0.681 nan 8.150 nan 0.000 0.499 160 N N 0.162 118.867 118.700 0.009 0.000 2.678 160 N HA -0.123 4.617 4.740 -0.000 0.000 0.268 160 N C -2.369 173.149 175.510 0.014 0.000 1.010 160 N CA 0.251 53.309 53.050 0.014 0.000 0.784 160 N CB -0.265 38.228 38.487 0.011 0.000 0.905 160 N HN 0.310 nan 8.380 nan 0.000 0.552 161 P HA 0.015 nan 4.420 nan 0.000 0.274 161 P C 0.474 177.790 177.300 0.027 0.000 1.246 161 P CA -0.270 62.838 63.100 0.013 0.000 0.795 161 P CB 0.926 32.630 31.700 0.007 0.000 1.006 162 K N 0.918 121.332 120.400 0.025 0.000 2.063 162 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 162 K C 0.868 177.501 176.600 0.055 0.000 1.048 162 K CA 1.350 57.659 56.287 0.037 0.000 0.928 162 K CB 0.122 32.639 32.500 0.028 0.000 0.713 162 K HN 0.375 nan 8.250 nan 0.000 0.442 163 R N -0.485 120.040 120.500 0.042 0.000 2.663 163 R HA 0.403 4.743 4.340 -0.000 0.000 0.267 163 R C -1.788 174.520 176.300 0.013 0.000 1.038 163 R CA -0.576 55.540 56.100 0.027 0.000 0.886 163 R CB 1.270 31.542 30.300 -0.047 0.000 1.249 163 R HN 0.036 nan 8.270 nan 0.000 0.463 164 I N 3.662 124.226 120.570 -0.010 0.000 2.436 164 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 164 I C -1.170 174.928 176.117 -0.031 0.000 1.010 164 I CA -0.788 60.519 61.300 0.012 0.000 1.098 164 I CB 1.643 39.643 38.000 0.001 0.000 1.266 164 I HN 0.553 nan 8.210 nan 0.000 0.434 165 Y N 5.786 126.101 120.300 0.025 0.000 2.509 165 Y HA 0.638 5.189 4.550 0.002 0.000 0.341 165 Y C -0.050 175.884 175.900 0.056 0.000 1.038 165 Y CA -0.764 57.380 58.100 0.073 0.000 1.089 165 Y CB 2.035 40.443 38.460 -0.087 0.000 1.241 165 Y HN 0.290 nan 8.280 nan 0.000 0.468 166 I N 2.739 123.488 120.570 0.299 0.000 2.466 166 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 166 I C -1.349 174.907 176.117 0.232 0.000 1.026 166 I CA -1.008 60.409 61.300 0.195 0.000 1.078 166 I CB 1.774 39.866 38.000 0.153 0.000 1.249 166 I HN 0.208 nan 8.210 nan 0.000 0.429 167 V N 4.917 124.916 119.914 0.143 0.000 2.409 167 V HA 0.599 4.719 4.120 -0.000 0.000 0.291 167 V C -0.061 176.100 176.094 0.111 0.000 1.020 167 V CA -0.406 61.973 62.300 0.132 0.000 0.848 167 V CB 1.326 33.177 31.823 0.046 0.000 0.990 167 V HN 0.876 nan 8.190 nan 0.000 0.430 168 S N 4.487 120.267 115.700 0.133 0.000 2.618 168 S HA 0.699 5.169 4.470 -0.000 0.000 0.277 168 S C 0.114 174.772 174.600 0.096 0.000 1.138 168 S CA -0.815 57.446 58.200 0.101 0.000 0.844 168 S CB 2.198 65.459 63.200 0.102 0.000 1.127 168 S HN 0.218 nan 8.310 nan 0.000 0.474 169 I N 0.364 120.976 120.570 0.070 0.000 2.512 169 I HA 0.412 4.581 4.170 -0.000 0.000 0.247 169 I C 0.572 176.727 176.117 0.064 0.000 1.094 169 I CA 0.715 62.048 61.300 0.055 0.000 1.427 169 I CB -0.605 37.408 38.000 0.022 0.000 1.149 169 I HN 0.606 nan 8.210 nan 0.000 0.438 170 I N 0.596 121.206 120.570 0.067 0.000 2.545 170 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 170 I C -0.701 175.462 176.117 0.077 0.000 1.040 170 I CA -0.285 61.057 61.300 0.069 0.000 1.068 170 I CB 2.097 40.136 38.000 0.066 0.000 1.251 170 I HN 0.068 nan 8.210 nan 0.000 0.424 171 S N 2.646 118.392 115.700 0.077 0.000 2.540 171 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 171 S C -0.484 174.164 174.600 0.081 0.000 1.123 171 S CA -0.868 57.381 58.200 0.082 0.000 0.907 171 S CB 1.749 64.996 63.200 0.079 0.000 1.081 171 S HN 0.645 nan 8.310 nan 0.000 0.476 172 S N 1.117 116.876 115.700 0.098 0.000 2.617 172 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 172 S C 0.875 175.535 174.600 0.100 0.000 1.292 172 S CA -0.607 57.658 58.200 0.109 0.000 1.010 172 S CB 0.478 63.768 63.200 0.151 0.000 0.944 172 S HN 0.708 nan 8.310 nan 0.000 0.536 173 E N 0.678 120.938 120.200 0.100 0.000 2.033 173 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 173 E C 1.629 178.283 176.600 0.091 0.000 1.011 173 E CA 1.761 58.211 56.400 0.082 0.000 0.815 173 E CB -0.659 29.093 29.700 0.086 0.000 0.755 173 E HN 0.891 nan 8.360 nan 0.000 0.451 174 Y N 1.323 121.641 120.300 0.031 0.000 2.096 174 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 174 Y C 2.334 178.258 175.900 0.039 0.000 1.192 174 Y CA 2.179 60.298 58.100 0.031 0.000 1.143 174 Y CB -0.842 37.637 38.460 0.031 0.000 0.963 174 Y HN 0.054 nan 8.280 nan 0.000 0.505 175 G N -0.798 107.979 108.800 -0.038 0.000 2.414 175 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 175 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 175 G C 1.793 176.644 174.900 -0.081 0.000 1.188 175 G CA 1.515 46.562 45.100 -0.088 0.000 0.783 175 G HN 0.369 nan 8.290 nan 0.000 0.537 176 V N 1.885 121.787 119.914 -0.021 0.000 2.278 176 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 176 V C 2.693 178.764 176.094 -0.038 0.000 1.062 176 V CA 2.224 64.519 62.300 -0.008 0.000 1.038 176 V CB -0.542 31.285 31.823 0.006 0.000 0.646 176 V HN 0.571 nan 8.190 nan 0.000 0.447 177 N N 0.308 118.964 118.700 -0.074 0.000 2.142 177 N HA -0.223 4.516 4.740 -0.000 0.000 0.186 177 N C 2.016 177.452 175.510 -0.124 0.000 1.023 177 N CA 1.824 54.822 53.050 -0.086 0.000 0.852 177 N CB -0.122 38.317 38.487 -0.080 0.000 0.998 177 N HN 0.525 nan 8.380 nan 0.000 0.424 178 K N 0.332 120.591 120.400 -0.236 0.000 2.209 178 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 178 K C 2.018 178.573 176.600 -0.076 0.000 1.048 178 K CA 0.760 56.904 56.287 -0.238 0.000 0.940 178 K CB 0.111 32.339 32.500 -0.452 0.000 0.729 178 K HN 0.255 nan 8.250 nan 0.000 0.451 179 I N 0.140 120.700 120.570 -0.017 0.000 2.429 179 I HA -0.168 4.001 4.170 -0.000 0.000 0.247 179 I C 1.856 178.059 176.117 0.143 0.000 1.099 179 I CA 0.525 61.892 61.300 0.113 0.000 1.422 179 I CB -0.019 38.038 38.000 0.094 0.000 1.112 179 I HN 0.066 nan 8.210 nan 0.000 0.430 180 L N 0.703 121.963 121.223 0.063 0.000 2.291 180 L HA -0.108 4.231 4.340 -0.000 0.000 0.214 180 L C 2.684 179.570 176.870 0.027 0.000 1.120 180 L CA 1.134 56.008 54.840 0.056 0.000 0.799 180 L CB -0.503 41.564 42.059 0.013 0.000 0.925 180 L HN 0.352 nan 8.230 nan 0.000 0.446 181 S N -0.469 115.224 115.700 -0.012 0.000 2.414 181 S HA -0.183 4.286 4.470 -0.000 0.000 0.227 181 S C 1.988 176.538 174.600 -0.082 0.000 1.022 181 S CA 0.698 58.874 58.200 -0.041 0.000 0.958 181 S CB -0.071 63.095 63.200 -0.056 0.000 0.797 181 S HN 0.373 nan 8.310 nan 0.000 0.493 182 K N -0.123 120.201 120.400 -0.127 0.000 2.211 182 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 182 K C -0.379 175.902 176.600 -0.532 0.000 1.052 182 K CA 0.487 56.563 56.287 -0.352 0.000 0.973 182 K CB 0.142 32.372 32.500 -0.450 0.000 0.766 182 K HN 0.525 nan 8.250 nan 0.000 0.466 183 Y N 0.070 120.375 120.300 0.009 0.000 2.495 183 Y HA 0.274 4.825 4.550 0.001 0.000 0.362 183 Y C -2.177 173.761 175.900 0.062 0.000 0.956 183 Y CA -2.217 55.901 58.100 0.031 0.000 1.127 183 Y CB 1.296 39.774 38.460 0.030 0.000 1.173 183 Y HN 0.114 nan 8.280 nan 0.000 0.639 184 P HA -0.261 nan 4.420 nan 0.000 0.220 184 P C 1.028 178.470 177.300 0.238 0.000 1.155 184 P CA 1.791 65.005 63.100 0.189 0.000 0.880 184 P CB 0.051 31.891 31.700 0.233 0.000 0.790 185 F N -1.665 118.272 119.950 -0.020 0.000 2.804 185 F HA 0.147 4.673 4.527 -0.001 0.000 0.303 185 F C 1.353 177.089 175.800 -0.105 0.000 1.154 185 F CA -0.582 57.373 58.000 -0.076 0.000 1.401 185 F CB -0.874 38.110 39.000 -0.026 0.000 1.106 185 F HN -0.107 nan 8.300 nan 0.000 0.568 186 I N -0.606 120.019 120.570 0.092 0.000 2.519 186 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 186 I C -0.390 175.701 176.117 -0.043 0.000 1.047 186 I CA -0.377 60.959 61.300 0.060 0.000 1.381 186 I CB 0.722 38.777 38.000 0.092 0.000 1.417 186 I HN -0.085 nan 8.210 nan 0.000 0.540 187 Y N 6.475 126.727 120.300 -0.080 0.000 2.594 187 Y HA 0.311 4.861 4.550 0.001 0.000 0.342 187 Y C 0.092 176.115 175.900 0.206 0.000 1.010 187 Y CA -0.277 57.824 58.100 0.002 0.000 1.270 187 Y CB 0.659 38.919 38.460 -0.333 0.000 1.125 187 Y HN 0.363 nan 8.280 nan 0.000 0.513 188 L N 5.064 126.462 121.223 0.291 0.000 2.255 188 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 188 L C -1.341 175.695 176.870 0.277 0.000 1.046 188 L CA -0.392 54.614 54.840 0.276 0.000 0.816 188 L CB 0.160 42.304 42.059 0.141 0.000 1.197 188 L HN 0.406 nan 8.230 nan 0.000 0.427 189 F N 3.160 123.238 119.950 0.213 0.000 2.422 189 F HA 0.635 5.164 4.527 0.003 0.000 0.333 189 F C 0.512 176.396 175.800 0.140 0.000 1.095 189 F CA -0.255 57.866 58.000 0.202 0.000 1.038 189 F CB 2.129 41.225 39.000 0.161 0.000 1.156 189 F HN 0.317 nan 8.300 nan 0.000 0.483 190 T N 1.512 116.223 114.554 0.261 0.000 2.830 190 T HA 0.362 4.712 4.350 -0.000 0.000 0.322 190 T C 0.012 174.797 174.700 0.140 0.000 1.501 190 T CA -0.500 61.704 62.100 0.173 0.000 1.036 190 T CB 1.264 70.205 68.868 0.122 0.000 1.379 190 T HN 0.212 nan 8.240 nan 0.000 0.493 191 V N 1.518 121.498 119.914 0.109 0.000 2.599 191 V HA 0.566 4.686 4.120 -0.000 0.000 0.245 191 V C 1.073 177.207 176.094 0.067 0.000 1.046 191 V CA 1.370 63.723 62.300 0.088 0.000 1.065 191 V CB -0.030 31.834 31.823 0.069 0.000 0.703 191 V HN 0.992 nan 8.190 nan 0.000 0.464 192 A N -0.522 122.336 122.820 0.062 0.000 2.572 192 A HA 0.775 5.094 4.320 -0.000 0.000 0.295 192 A C -1.198 176.418 177.584 0.053 0.000 1.072 192 A CA -0.426 51.642 52.037 0.051 0.000 0.691 192 A CB 1.506 20.534 19.000 0.046 0.000 1.291 192 A HN 0.141 nan 8.150 nan 0.000 0.404 193 I N 2.309 122.907 120.570 0.046 0.000 2.405 193 I HA 0.226 4.396 4.170 -0.000 0.000 0.280 193 I C -1.023 175.123 176.117 0.048 0.000 1.027 193 I CA -0.587 60.742 61.300 0.048 0.000 1.161 193 I CB 1.374 39.396 38.000 0.037 0.000 1.300 193 I HN 0.528 nan 8.210 nan 0.000 0.463 194 D N 8.795 129.229 120.400 0.057 0.000 2.345 194 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 194 D C -1.174 175.161 176.300 0.059 0.000 1.108 194 D CA -1.672 52.361 54.000 0.056 0.000 0.894 194 D CB 1.180 42.016 40.800 0.060 0.000 1.203 194 D HN 0.255 nan 8.370 nan 0.000 0.430 195 P HA -0.180 nan 4.420 nan 0.000 0.210 195 P C -0.042 177.292 177.300 0.057 0.000 1.185 195 P CA 1.555 64.684 63.100 0.050 0.000 0.924 195 P CB 0.305 32.028 31.700 0.038 0.000 0.786 196 E N -1.108 119.121 120.200 0.050 0.000 2.339 196 E HA 0.675 5.024 4.350 -0.000 0.000 0.262 196 E C -0.540 176.088 176.600 0.047 0.000 0.934 196 E CA -1.118 55.307 56.400 0.043 0.000 0.802 196 E CB 1.438 31.152 29.700 0.023 0.000 1.275 196 E HN -0.015 nan 8.360 nan 0.000 0.427 197 L N 1.378 122.616 121.223 0.026 0.000 2.322 197 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 197 L C -0.100 176.766 176.870 -0.008 0.000 1.012 197 L CA -1.249 53.608 54.840 0.027 0.000 0.815 197 L CB 1.468 43.533 42.059 0.011 0.000 1.295 197 L HN 0.703 nan 8.230 nan 0.000 0.438 198 N N -0.122 118.571 118.700 -0.013 0.000 2.538 198 N HA 0.094 4.833 4.740 -0.000 0.000 0.292 198 N C 0.225 175.663 175.510 -0.120 0.000 1.262 198 N CA -0.692 52.324 53.050 -0.057 0.000 0.976 198 N CB 0.007 38.467 38.487 -0.045 0.000 1.161 198 N HN 0.544 nan 8.380 nan 0.000 0.598 199 N N -0.590 118.030 118.700 -0.134 0.000 2.443 199 N HA -0.122 4.617 4.740 -0.000 0.000 0.184 199 N C 0.489 175.869 175.510 -0.217 0.000 1.037 199 N CA 1.155 54.117 53.050 -0.146 0.000 0.896 199 N CB -0.143 38.276 38.487 -0.112 0.000 0.959 199 N HN 0.578 nan 8.380 nan 0.000 0.442 200 K N -0.672 119.498 120.400 -0.383 0.000 2.374 200 K HA 0.202 4.521 4.320 -0.000 0.000 0.196 200 K C 0.552 176.826 176.600 -0.543 0.000 1.023 200 K CA 0.344 56.273 56.287 -0.596 0.000 1.103 200 K CB 0.285 32.105 32.500 -1.132 0.000 0.848 200 K HN 0.338 nan 8.250 nan 0.000 0.528 201 G N 1.391 110.019 108.800 -0.286 0.000 2.136 201 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 201 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 201 G C -0.228 174.772 174.900 0.167 0.000 0.989 201 G CA -0.173 44.897 45.100 -0.050 0.000 0.682 201 G HN 0.385 nan 8.290 nan 0.000 0.522 202 Y N -0.226 120.084 120.300 0.016 0.000 2.308 202 Y HA 0.549 5.099 4.550 0.000 0.000 0.329 202 Y C 1.504 177.420 175.900 0.026 0.000 1.111 202 Y CA -1.398 56.715 58.100 0.022 0.000 1.179 202 Y CB 0.857 39.324 38.460 0.013 0.000 1.201 202 Y HN 0.054 nan 8.280 nan 0.000 0.483 203 I N 4.455 125.144 120.570 0.199 0.000 2.588 203 I HA 0.059 4.229 4.170 -0.000 0.000 0.283 203 I C -0.439 175.742 176.117 0.106 0.000 1.119 203 I CA 0.239 61.616 61.300 0.128 0.000 1.419 203 I CB 0.383 38.446 38.000 0.105 0.000 1.394 203 I HN 0.363 nan 8.210 nan 0.000 0.562 204 L N 7.777 129.050 121.223 0.084 0.000 2.385 204 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 204 L C -1.601 175.301 176.870 0.054 0.000 0.990 204 L CA -1.358 53.522 54.840 0.065 0.000 0.821 204 L CB 2.337 44.430 42.059 0.057 0.000 1.279 204 L HN 0.377 nan 8.230 nan 0.000 0.412 205 P HA -0.060 nan 4.420 nan 0.000 0.217 205 P C 0.837 178.164 177.300 0.046 0.000 1.151 205 P CA 1.368 64.494 63.100 0.042 0.000 0.828 205 P CB 0.535 32.256 31.700 0.035 0.000 0.788 206 G N 1.056 109.887 108.800 0.052 0.000 2.552 206 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.265 206 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.265 206 G C -0.057 174.875 174.900 0.054 0.000 1.234 206 G CA 0.399 45.532 45.100 0.056 0.000 0.944 206 G HN 0.517 nan 8.290 nan 0.000 0.568 207 L N -2.981 118.278 121.223 0.060 0.000 3.693 207 L HA 0.689 5.029 4.340 -0.000 0.000 0.357 207 L C 1.043 177.946 176.870 0.054 0.000 1.330 207 L CA 0.965 55.858 54.840 0.089 0.000 1.046 207 L CB 0.241 42.399 42.059 0.165 0.000 1.407 207 L HN 2.811 nan 8.230 nan 0.000 0.614 208 G N 0.762 109.551 108.800 -0.019 0.000 2.542 208 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 208 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 208 G C -0.888 173.936 174.900 -0.127 0.000 1.286 208 G CA 0.240 45.276 45.100 -0.105 0.000 0.904 208 G HN 0.536 nan 8.290 nan 0.000 0.577 209 D N 0.984 121.274 120.400 -0.182 0.000 2.456 209 D HA 0.681 5.321 4.640 -0.000 0.000 0.219 209 D C 1.381 177.612 176.300 -0.115 0.000 1.126 209 D CA 1.009 54.914 54.000 -0.159 0.000 0.890 209 D CB 0.628 41.311 40.800 -0.195 0.000 1.025 209 D HN 0.973 nan 8.370 nan 0.000 0.511 210 A N 3.229 126.062 122.820 0.022 0.000 1.958 210 A HA -0.119 4.200 4.320 -0.000 0.000 0.221 210 A C 2.063 179.729 177.584 0.136 0.000 1.178 210 A CA 1.963 54.120 52.037 0.201 0.000 0.642 210 A CB -0.858 18.316 19.000 0.289 0.000 0.816 210 A HN 0.612 nan 8.150 nan 0.000 0.453 211 G N -0.875 107.950 108.800 0.042 0.000 2.402 211 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 211 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 211 G C 1.432 176.342 174.900 0.017 0.000 1.162 211 G CA 1.156 46.259 45.100 0.004 0.000 0.777 211 G HN 0.540 nan 8.290 nan 0.000 0.539 212 D N 0.278 120.643 120.400 -0.059 0.000 2.123 212 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 212 D C 2.588 178.819 176.300 -0.114 0.000 0.976 212 D CA 0.450 54.410 54.000 -0.068 0.000 0.831 212 D CB 0.018 40.754 40.800 -0.106 0.000 0.974 212 D HN 0.060 nan 8.370 nan 0.000 0.469 213 R N 0.620 120.947 120.500 -0.288 0.000 2.081 213 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 213 R C 2.214 178.321 176.300 -0.322 0.000 1.131 213 R CA 1.180 56.939 56.100 -0.568 0.000 0.960 213 R CB -0.720 28.646 30.300 -1.557 0.000 0.856 213 R HN 0.169 nan 8.270 nan 0.000 0.436 214 A N -0.012 122.789 122.820 -0.032 0.000 1.935 214 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 214 A C 1.642 179.320 177.584 0.157 0.000 1.178 214 A CA 0.720 52.894 52.037 0.229 0.000 0.640 214 A CB -0.249 19.014 19.000 0.438 0.000 0.825 214 A HN 0.175 nan 8.150 nan 0.000 0.447 215 F N -0.081 119.863 119.950 -0.010 0.000 2.776 215 F HA 0.370 4.896 4.527 -0.001 0.000 0.300 215 F C 1.716 177.498 175.800 -0.030 0.000 1.116 215 F CA 0.145 58.138 58.000 -0.012 0.000 1.375 215 F CB -0.483 38.510 39.000 -0.011 0.000 1.109 215 F HN 0.388 nan 8.300 nan 0.000 0.585 216 G N 0.000 108.858 108.800 0.096 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.115 45.100 0.025 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925