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 3hnr_1_A DATA FIRST_RESID 24 DATA SEQUENCE DIQYKEVFAH YEDILEDVVN KSFGNVLEFG VGTGNLTNKL LLAGRTVYGI DATA SEQUENCE EPSREMRMIA KEKLPKEFSI TEGDFLSFEV PTSIDTIVST YAFHHLTDDE DATA SEQUENCE KNVAIAKYSQ LLNKGGKIVF ADTIFADQDA YDKTVEAAKQ RGFHQLANDL DATA SEQUENCE QTEYYTRIPV MQTIFENNGF HVTFTRLNHF VWVMEATKQL EHH 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.286 176.300 -0.024 0.000 2.045 24 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 24 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 25 I N 0.636 121.174 120.570 -0.054 0.000 2.676 25 I HA -0.166 4.004 4.170 -0.000 0.000 0.259 25 I C 2.275 178.199 176.117 -0.322 0.000 1.194 25 I CA 0.932 62.182 61.300 -0.083 0.000 1.473 25 I CB -0.175 37.829 38.000 0.008 0.000 1.096 25 I HN 0.025 nan 8.210 nan 0.000 0.443 26 Q N 0.024 119.546 119.800 -0.462 0.000 2.123 26 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 26 Q C 1.143 176.637 176.000 -0.844 0.000 0.966 26 Q CA 1.412 56.562 55.803 -1.089 0.000 0.845 26 Q CB 0.008 28.367 28.738 -0.632 0.000 0.907 26 Q HN 0.543 nan 8.270 nan 0.000 0.439 27 Y N 0.017 120.092 120.300 -0.375 0.000 2.493 27 Y HA 0.068 4.618 4.550 -0.000 0.000 0.275 27 Y C 1.753 177.581 175.900 -0.121 0.000 1.183 27 Y CA -0.040 57.906 58.100 -0.257 0.000 1.258 27 Y CB 0.282 38.725 38.460 -0.028 0.000 1.108 27 Y HN -0.045 nan 8.280 nan 0.000 0.521 28 K N 1.327 121.694 120.400 -0.055 0.000 2.063 28 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 28 K C 1.878 178.484 176.600 0.010 0.000 1.048 28 K CA 2.077 58.363 56.287 -0.001 0.000 0.928 28 K CB 0.066 32.549 32.500 -0.028 0.000 0.713 28 K HN 0.156 nan 8.250 nan 0.000 0.442 29 E N -0.417 119.760 120.200 -0.039 0.000 2.170 29 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 29 E C 1.729 178.346 176.600 0.028 0.000 0.981 29 E CA 0.802 57.239 56.400 0.063 0.000 0.830 29 E CB -0.008 29.819 29.700 0.212 0.000 0.775 29 E HN 0.135 nan 8.360 nan 0.000 0.470 30 V N 0.240 119.958 119.914 -0.327 0.000 2.490 30 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 30 V C 1.215 177.132 176.094 -0.294 0.000 1.061 30 V CA 1.422 63.393 62.300 -0.548 0.000 1.064 30 V CB -0.510 30.746 31.823 -0.945 0.000 0.670 30 V HN 0.235 nan 8.190 nan 0.000 0.461 31 F N 0.137 120.114 119.950 0.046 0.000 2.641 31 F HA 0.570 5.097 4.527 -0.000 0.000 0.302 31 F C 1.306 177.190 175.800 0.140 0.000 1.098 31 F CA -0.559 57.501 58.000 0.100 0.000 1.318 31 F CB -0.577 38.344 39.000 -0.131 0.000 1.035 31 F HN -0.010 nan 8.300 nan 0.000 0.551 32 A N -0.294 122.651 122.820 0.208 0.000 2.546 32 A HA 0.118 4.438 4.320 -0.000 0.000 0.243 32 A C 0.635 178.295 177.584 0.127 0.000 1.063 32 A CA 0.303 52.363 52.037 0.039 0.000 0.757 32 A CB -0.405 18.580 19.000 -0.025 0.000 0.991 32 A HN 0.590 nan 8.150 nan 0.000 0.503 33 H N 0.113 119.303 119.070 0.200 0.000 2.899 33 H HA -0.248 4.308 4.556 -0.000 0.000 0.282 33 H C 0.578 176.051 175.328 0.241 0.000 1.198 33 H CA 1.390 57.543 56.048 0.174 0.000 1.140 33 H CB -2.161 27.669 29.762 0.114 0.000 1.317 33 H HN 0.950 nan 8.280 nan 0.000 0.375 34 Y N 2.090 122.544 120.300 0.257 0.000 2.030 34 Y HA -0.314 4.236 4.550 -0.000 0.000 0.272 34 Y C 2.163 178.197 175.900 0.224 0.000 1.185 34 Y CA 2.674 60.953 58.100 0.297 0.000 1.120 34 Y CB 0.113 38.715 38.460 0.236 0.000 0.955 34 Y HN 0.198 nan 8.280 nan 0.000 0.495 35 E N 0.238 120.527 120.200 0.148 0.000 2.085 35 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 35 E C 1.941 178.541 176.600 0.001 0.000 0.994 35 E CA 1.537 57.940 56.400 0.004 0.000 0.801 35 E CB -0.601 29.151 29.700 0.087 0.000 0.743 35 E HN 0.650 nan 8.360 nan 0.000 0.453 36 D N 0.617 121.062 120.400 0.076 0.000 2.144 36 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 36 D C 2.171 178.483 176.300 0.019 0.000 0.984 36 D CA 0.618 54.647 54.000 0.048 0.000 0.834 36 D CB -0.127 40.711 40.800 0.064 0.000 0.955 36 D HN 0.227 nan 8.370 nan 0.000 0.465 37 I N 0.941 121.534 120.570 0.039 0.000 2.179 37 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 37 I C 2.474 178.573 176.117 -0.031 0.000 1.088 37 I CA 0.813 62.124 61.300 0.018 0.000 1.357 37 I CB -0.213 37.830 38.000 0.070 0.000 1.051 37 I HN -0.018 nan 8.210 nan 0.000 0.409 38 L N 0.118 121.282 121.223 -0.098 0.000 2.093 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 38 L C 2.524 179.365 176.870 -0.049 0.000 1.085 38 L CA 1.139 55.921 54.840 -0.097 0.000 0.755 38 L CB -0.633 41.318 42.059 -0.180 0.000 0.904 38 L HN 0.224 nan 8.230 nan 0.000 0.435 39 E N 0.712 120.887 120.200 -0.041 0.000 2.038 39 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 39 E C 1.941 178.533 176.600 -0.012 0.000 1.000 39 E CA 1.662 58.049 56.400 -0.021 0.000 0.803 39 E CB -0.104 29.588 29.700 -0.012 0.000 0.750 39 E HN 0.337 nan 8.360 nan 0.000 0.448 40 D N -0.504 119.890 120.400 -0.011 0.000 2.123 40 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 40 D C 1.951 178.251 176.300 0.001 0.000 0.992 40 D CA 1.448 55.444 54.000 -0.006 0.000 0.833 40 D CB 0.035 40.831 40.800 -0.007 0.000 0.954 40 D HN 0.173 nan 8.370 nan 0.000 0.455 41 V N 0.563 120.480 119.914 0.005 0.000 2.343 41 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 41 V C 2.847 178.949 176.094 0.013 0.000 1.051 41 V CA 1.108 63.419 62.300 0.018 0.000 1.036 41 V CB -0.364 31.480 31.823 0.036 0.000 0.654 41 V HN 0.096 nan 8.190 nan 0.000 0.451 42 V N 0.616 120.532 119.914 0.003 0.000 2.287 42 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 42 V C 2.026 178.128 176.094 0.013 0.000 1.053 42 V CA 2.483 64.784 62.300 0.002 0.000 1.027 42 V CB -1.011 30.806 31.823 -0.010 0.000 0.646 42 V HN 0.640 nan 8.190 nan 0.000 0.447 43 N N -0.280 118.426 118.700 0.011 0.000 2.519 43 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 43 N C 1.231 176.759 175.510 0.030 0.000 1.062 43 N CA 0.658 53.718 53.050 0.017 0.000 0.910 43 N CB -0.043 38.448 38.487 0.006 0.000 0.958 43 N HN 0.535 nan 8.380 nan 0.000 0.445 44 K N 0.453 120.873 120.400 0.033 0.000 2.399 44 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 44 K C -0.078 176.578 176.600 0.092 0.000 1.023 44 K CA -0.129 56.186 56.287 0.047 0.000 1.127 44 K CB 0.798 33.306 32.500 0.014 0.000 0.856 44 K HN 0.041 nan 8.250 nan 0.000 0.514 45 S N 0.604 116.357 115.700 0.090 0.000 2.532 45 S HA 0.717 5.187 4.470 -0.000 0.000 0.301 45 S C -0.458 174.238 174.600 0.160 0.000 1.083 45 S CA -0.918 57.327 58.200 0.075 0.000 1.025 45 S CB 0.852 64.046 63.200 -0.009 0.000 1.056 45 S HN 0.219 nan 8.310 nan 0.000 0.494 46 F N -0.722 119.226 119.950 -0.004 0.000 2.643 46 F HA 0.884 5.411 4.527 -0.000 0.000 0.314 46 F C 0.598 176.402 175.800 0.007 0.000 1.096 46 F CA -0.226 57.774 58.000 -0.001 0.000 0.953 46 F CB 0.638 39.638 39.000 0.000 0.000 1.345 46 F HN 1.185 nan 8.300 nan 0.000 0.468 47 G N 1.890 110.771 108.800 0.135 0.000 2.582 47 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.288 47 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.288 47 G C -0.781 174.084 174.900 -0.058 0.000 1.247 47 G CA 0.122 45.249 45.100 0.045 0.000 0.972 47 G HN 1.020 nan 8.290 nan 0.000 0.557 48 N N 0.698 119.368 118.700 -0.051 0.000 2.420 48 N HA 0.371 5.111 4.740 -0.000 0.000 0.262 48 N C -0.018 175.461 175.510 -0.052 0.000 1.144 48 N CA 0.060 53.109 53.050 -0.001 0.000 0.952 48 N CB 1.429 40.004 38.487 0.145 0.000 1.081 48 N HN 0.525 nan 8.380 nan 0.000 0.480 49 V N 3.121 122.994 119.914 -0.069 0.000 2.394 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 49 V C 0.091 176.171 176.094 -0.023 0.000 1.031 49 V CA -0.882 61.372 62.300 -0.076 0.000 0.881 49 V CB 1.517 33.289 31.823 -0.086 0.000 0.982 49 V HN 0.406 nan 8.190 nan 0.000 0.451 50 L N 5.106 126.289 121.223 -0.068 0.000 2.277 50 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 50 L C -0.076 176.612 176.870 -0.303 0.000 1.028 50 L CA 0.248 54.983 54.840 -0.176 0.000 0.835 50 L CB 0.997 42.907 42.059 -0.248 0.000 1.215 50 L HN 0.766 nan 8.230 nan 0.000 0.425 51 E N 4.175 124.201 120.200 -0.289 0.000 2.156 51 E HA 0.307 4.657 4.350 -0.000 0.000 0.279 51 E C -1.469 174.871 176.600 -0.435 0.000 0.965 51 E CA -0.612 55.648 56.400 -0.233 0.000 0.789 51 E CB 0.788 30.453 29.700 -0.059 0.000 1.098 51 E HN 0.488 nan 8.360 nan 0.000 0.397 52 F N 1.282 121.110 119.950 -0.203 0.000 2.421 52 F HA 0.404 4.931 4.527 -0.000 0.000 0.337 52 F C 1.092 176.682 175.800 -0.350 0.000 1.105 52 F CA 0.071 57.810 58.000 -0.434 0.000 1.049 52 F CB 2.114 40.609 39.000 -0.843 0.000 1.139 52 F HN 0.709 nan 8.300 nan 0.000 0.479 53 G N 2.014 110.732 108.800 -0.136 0.000 2.326 53 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 53 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 53 G C 0.607 175.530 174.900 0.039 0.000 1.096 53 G CA 0.170 45.249 45.100 -0.035 0.000 1.003 53 G HN 0.617 nan 8.290 nan 0.000 0.503 54 V N 0.297 120.224 119.914 0.022 0.000 2.568 54 V HA 0.097 4.216 4.120 -0.000 0.000 0.253 54 V C 2.947 179.081 176.094 0.067 0.000 1.072 54 V CA 2.560 64.892 62.300 0.054 0.000 1.084 54 V CB -1.320 30.553 31.823 0.084 0.000 0.676 54 V HN 2.233 nan 8.190 nan 0.000 0.469 55 G N 0.942 109.780 108.800 0.064 0.000 2.651 55 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.315 55 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.315 55 G C 0.959 175.885 174.900 0.043 0.000 1.258 55 G CA 1.372 46.510 45.100 0.063 0.000 1.002 55 G HN 0.940 nan 8.290 nan 0.000 0.551 56 T N -1.202 113.374 114.554 0.036 0.000 3.219 56 T HA 0.471 4.821 4.350 -0.000 0.000 0.249 56 T C 2.050 176.752 174.700 0.004 0.000 1.099 56 T CA 1.390 63.497 62.100 0.013 0.000 0.988 56 T CB -0.204 68.660 68.868 -0.006 0.000 0.999 56 T HN 2.742 nan 8.240 nan 0.000 0.550 57 G N 1.645 110.452 108.800 0.011 0.000 2.136 57 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 57 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 57 G C 0.836 175.714 174.900 -0.037 0.000 0.989 57 G CA 0.203 45.281 45.100 -0.037 0.000 0.682 57 G HN 0.500 nan 8.290 nan 0.000 0.522 58 N N -0.198 118.518 118.700 0.027 0.000 2.084 58 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 58 N C 2.215 177.719 175.510 -0.010 0.000 1.030 58 N CA 1.493 54.566 53.050 0.038 0.000 0.849 58 N CB -0.301 38.281 38.487 0.157 0.000 1.012 58 N HN 0.551 nan 8.380 nan 0.000 0.423 59 L N 1.272 122.497 121.223 0.002 0.000 2.027 59 L HA -0.087 4.252 4.340 -0.000 0.000 0.206 59 L C 1.919 178.758 176.870 -0.051 0.000 1.074 59 L CA 1.677 56.505 54.840 -0.020 0.000 0.745 59 L CB -1.178 40.894 42.059 0.022 0.000 0.898 59 L HN 0.111 nan 8.230 nan 0.000 0.433 60 T N -0.163 114.345 114.554 -0.077 0.000 2.665 60 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 60 T C 1.693 176.280 174.700 -0.188 0.000 1.035 60 T CA 1.705 63.709 62.100 -0.159 0.000 1.151 60 T CB -0.731 67.956 68.868 -0.301 0.000 0.862 60 T HN 0.505 nan 8.240 nan 0.000 0.438 61 N N 1.268 119.867 118.700 -0.169 0.000 2.037 61 N HA -0.175 4.565 4.740 -0.000 0.000 0.196 61 N C 1.655 177.106 175.510 -0.099 0.000 1.034 61 N CA 1.705 54.672 53.050 -0.139 0.000 0.861 61 N CB -0.199 38.231 38.487 -0.095 0.000 1.039 61 N HN 0.372 nan 8.380 nan 0.000 0.427 62 K N -0.377 119.979 120.400 -0.075 0.000 2.217 62 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 62 K C 2.042 178.610 176.600 -0.054 0.000 1.051 62 K CA 0.633 56.887 56.287 -0.056 0.000 0.952 62 K CB -0.079 32.393 32.500 -0.048 0.000 0.736 62 K HN 0.273 nan 8.250 nan 0.000 0.453 63 L N 0.772 121.956 121.223 -0.065 0.000 2.093 63 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 63 L C 2.227 179.057 176.870 -0.066 0.000 1.085 63 L CA 0.997 55.802 54.840 -0.058 0.000 0.755 63 L CB -0.262 41.761 42.059 -0.060 0.000 0.904 63 L HN 0.164 nan 8.230 nan 0.000 0.435 64 L N -0.814 120.352 121.223 -0.096 0.000 2.072 64 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 64 L C 2.473 179.305 176.870 -0.064 0.000 1.079 64 L CA 0.986 55.771 54.840 -0.092 0.000 0.752 64 L CB -0.407 41.568 42.059 -0.140 0.000 0.906 64 L HN 0.235 nan 8.230 nan 0.000 0.436 65 L N -0.000 121.186 121.223 -0.061 0.000 2.081 65 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 65 L C 2.432 179.284 176.870 -0.030 0.000 1.080 65 L CA 1.154 55.969 54.840 -0.042 0.000 0.754 65 L CB -0.620 41.416 42.059 -0.039 0.000 0.893 65 L HN 0.261 nan 8.230 nan 0.000 0.433 66 A N -0.269 122.533 122.820 -0.030 0.000 2.261 66 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 66 A C 1.620 179.195 177.584 -0.014 0.000 1.223 66 A CA 0.612 52.638 52.037 -0.018 0.000 0.833 66 A CB -0.762 18.230 19.000 -0.014 0.000 0.830 66 A HN 0.536 nan 8.150 nan 0.000 0.483 67 G N -0.303 108.484 108.800 -0.021 0.000 2.249 67 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 67 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 67 G C 0.181 175.070 174.900 -0.018 0.000 1.036 67 G CA 0.242 45.332 45.100 -0.018 0.000 0.824 67 G HN 0.496 nan 8.290 nan 0.000 0.504 68 R N -0.312 120.171 120.500 -0.029 0.000 2.532 68 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 68 R C 0.074 176.334 176.300 -0.066 0.000 1.032 68 R CA -0.318 55.760 56.100 -0.036 0.000 1.089 68 R CB 0.696 30.972 30.300 -0.040 0.000 1.098 68 R HN 0.148 nan 8.270 nan 0.000 0.526 69 T N 1.719 116.217 114.554 -0.093 0.000 2.743 69 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 69 T C -0.036 174.489 174.700 -0.292 0.000 0.945 69 T CA -0.412 61.579 62.100 -0.183 0.000 1.030 69 T CB 0.853 69.625 68.868 -0.161 0.000 0.912 69 T HN 0.143 nan 8.240 nan 0.000 0.483 70 V N 4.088 123.807 119.914 -0.325 0.000 2.680 70 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 70 V C -1.313 174.510 176.094 -0.452 0.000 1.052 70 V CA -1.033 61.121 62.300 -0.242 0.000 0.908 70 V CB 1.655 33.527 31.823 0.081 0.000 1.001 70 V HN 0.766 nan 8.190 nan 0.000 0.431 71 Y N 1.465 121.736 120.300 -0.049 0.000 2.338 71 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 71 Y C 0.666 176.432 175.900 -0.223 0.000 0.968 71 Y CA -0.599 57.369 58.100 -0.221 0.000 1.123 71 Y CB 2.146 40.492 38.460 -0.190 0.000 1.165 71 Y HN 0.760 nan 8.280 nan 0.000 0.452 72 G N 3.446 112.131 108.800 -0.191 0.000 2.412 72 G HA2 0.717 4.677 3.960 -0.000 0.000 0.318 72 G HA3 0.717 4.677 3.960 -0.000 0.000 0.318 72 G C -1.115 173.698 174.900 -0.144 0.000 1.146 72 G CA -0.581 44.470 45.100 -0.081 0.000 0.882 72 G HN 0.426 nan 8.290 nan 0.000 0.501 73 I N 0.616 121.090 120.570 -0.159 0.000 2.571 73 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 73 I C -0.981 175.100 176.117 -0.060 0.000 1.115 73 I CA -0.830 60.390 61.300 -0.133 0.000 1.045 73 I CB 1.905 39.737 38.000 -0.280 0.000 1.238 73 I HN 0.589 nan 8.210 nan 0.000 0.424 74 E N 8.807 129.000 120.200 -0.011 0.000 2.406 74 E HA 0.398 4.747 4.350 -0.000 0.000 0.297 74 E C -2.504 174.102 176.600 0.010 0.000 0.917 74 E CA -0.980 55.417 56.400 -0.004 0.000 0.795 74 E CB 2.566 32.273 29.700 0.012 0.000 1.285 74 E HN 0.194 nan 8.360 nan 0.000 0.400 75 P HA -0.051 nan 4.420 nan 0.000 0.218 75 P C 0.417 177.720 177.300 0.006 0.000 1.152 75 P CA 0.299 63.407 63.100 0.014 0.000 0.826 75 P CB 0.331 32.037 31.700 0.011 0.000 0.790 76 S N 0.266 115.963 115.700 -0.004 0.000 2.488 76 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 76 S C 1.397 176.000 174.600 0.005 0.000 1.259 76 S CA -0.562 57.636 58.200 -0.004 0.000 1.061 76 S CB 0.095 63.288 63.200 -0.011 0.000 0.910 76 S HN -0.018 nan 8.310 nan 0.000 0.491 77 R N 3.479 123.982 120.500 0.006 0.000 2.092 77 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 77 R C 2.039 178.343 176.300 0.008 0.000 1.119 77 R CA 1.677 57.782 56.100 0.009 0.000 0.970 77 R CB -0.279 30.026 30.300 0.007 0.000 0.864 77 R HN 0.905 nan 8.270 nan 0.000 0.440 78 E N -0.090 120.112 120.200 0.003 0.000 2.085 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 78 E C 1.777 178.379 176.600 0.003 0.000 0.994 78 E CA 1.388 57.788 56.400 0.001 0.000 0.801 78 E CB 0.109 29.807 29.700 -0.004 0.000 0.743 78 E HN 0.273 nan 8.360 nan 0.000 0.453 79 M N 0.073 119.676 119.600 0.006 0.000 2.160 79 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 79 M C 2.186 178.499 176.300 0.022 0.000 1.073 79 M CA 1.251 56.558 55.300 0.011 0.000 1.142 79 M CB -0.818 31.791 32.600 0.014 0.000 1.358 79 M HN 0.083 nan 8.290 nan 0.000 0.422 80 R N -0.377 120.139 120.500 0.026 0.000 2.170 80 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 80 R C 2.028 178.352 176.300 0.041 0.000 1.145 80 R CA 1.067 57.192 56.100 0.041 0.000 0.984 80 R CB -0.240 30.081 30.300 0.035 0.000 0.869 80 R HN 0.341 nan 8.270 nan 0.000 0.455 81 M N 0.263 119.878 119.600 0.025 0.000 2.081 81 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 81 M C 2.386 178.696 176.300 0.017 0.000 1.075 81 M CA 1.482 56.794 55.300 0.020 0.000 1.133 81 M CB -0.869 31.737 32.600 0.011 0.000 1.330 81 M HN 0.067 nan 8.290 nan 0.000 0.414 82 I N 0.420 120.995 120.570 0.009 0.000 2.248 82 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 82 I C 2.566 178.684 176.117 0.001 0.000 1.107 82 I CA 1.368 62.668 61.300 -0.000 0.000 1.373 82 I CB -0.774 37.221 38.000 -0.008 0.000 1.055 82 I HN 0.235 nan 8.210 nan 0.000 0.418 83 A N 0.930 123.759 122.820 0.014 0.000 1.897 83 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 83 A C 2.281 179.876 177.584 0.018 0.000 1.181 83 A CA 1.781 53.823 52.037 0.009 0.000 0.620 83 A CB -0.429 18.596 19.000 0.042 0.000 0.821 83 A HN 0.282 nan 8.150 nan 0.000 0.443 84 K N 0.134 120.568 120.400 0.056 0.000 2.280 84 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 84 K C 1.654 178.272 176.600 0.031 0.000 1.047 84 K CA 1.731 58.061 56.287 0.071 0.000 0.942 84 K CB -0.151 32.392 32.500 0.070 0.000 0.739 84 K HN 0.423 nan 8.250 nan 0.000 0.457 85 E N 0.360 120.567 120.200 0.012 0.000 2.051 85 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 85 E C 1.375 177.966 176.600 -0.015 0.000 0.979 85 E CA 1.488 57.888 56.400 -0.001 0.000 0.803 85 E CB 0.147 29.844 29.700 -0.005 0.000 0.761 85 E HN 0.311 nan 8.360 nan 0.000 0.451 86 K N -0.546 119.837 120.400 -0.028 0.000 2.137 86 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 86 K C 0.386 176.944 176.600 -0.070 0.000 1.052 86 K CA 0.255 56.515 56.287 -0.045 0.000 0.961 86 K CB 0.111 32.581 32.500 -0.049 0.000 0.741 86 K HN 0.064 nan 8.250 nan 0.000 0.452 87 L N 2.074 123.240 121.223 -0.096 0.000 2.439 87 L HA 0.223 4.563 4.340 -0.000 0.000 0.261 87 L C -2.146 174.680 176.870 -0.074 0.000 1.153 87 L CA -2.407 52.337 54.840 -0.159 0.000 0.808 87 L CB -0.016 41.837 42.059 -0.343 0.000 1.126 87 L HN -0.153 nan 8.230 nan 0.000 0.460 88 P HA 0.032 nan 4.420 nan 0.000 0.269 88 P C -0.708 176.622 177.300 0.050 0.000 1.217 88 P CA -0.222 62.873 63.100 -0.007 0.000 0.783 88 P CB 0.481 32.177 31.700 -0.007 0.000 0.898 89 K N 1.064 121.492 120.400 0.047 0.000 2.132 89 K HA 0.101 4.421 4.320 -0.000 0.000 0.240 89 K C 0.944 177.595 176.600 0.086 0.000 1.036 89 K CA 0.281 56.607 56.287 0.064 0.000 0.888 89 K CB -0.183 32.339 32.500 0.038 0.000 1.071 89 K HN 0.554 nan 8.250 nan 0.000 0.502 90 E N -1.489 118.757 120.200 0.076 0.000 4.289 90 E HA -0.283 4.066 4.350 -0.000 0.000 0.351 90 E C -0.483 176.167 176.600 0.084 0.000 0.606 90 E CA 0.957 57.395 56.400 0.064 0.000 1.464 90 E CB -1.233 28.500 29.700 0.055 0.000 1.831 90 E HN 0.395 nan 8.360 nan 0.000 0.400 91 F N 3.306 123.247 119.950 -0.015 0.000 2.590 91 F HA 0.059 4.586 4.527 -0.000 0.000 0.389 91 F C 0.792 176.590 175.800 -0.003 0.000 1.049 91 F CA 0.532 58.518 58.000 -0.023 0.000 1.199 91 F CB 0.511 39.491 39.000 -0.033 0.000 1.058 91 F HN -0.043 nan 8.300 nan 0.000 0.556 92 S N 7.627 122.889 115.700 -0.731 0.000 2.523 92 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 92 S C -0.450 173.710 174.600 -0.733 0.000 1.281 92 S CA -0.764 57.124 58.200 -0.521 0.000 1.050 92 S CB 1.164 64.210 63.200 -0.258 0.000 0.937 92 S HN 0.802 nan 8.310 nan 0.000 0.492 93 I N 3.268 123.642 120.570 -0.327 0.000 2.586 93 I HA 0.249 4.419 4.170 -0.000 0.000 0.281 93 I C -0.097 175.973 176.117 -0.078 0.000 1.145 93 I CA -0.229 60.958 61.300 -0.189 0.000 1.073 93 I CB 1.380 39.363 38.000 -0.028 0.000 1.238 93 I HN 0.988 nan 8.210 nan 0.000 0.461 94 T N 1.140 115.655 114.554 -0.065 0.000 2.849 94 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 94 T C 0.691 175.395 174.700 0.008 0.000 1.004 94 T CA -0.375 61.713 62.100 -0.020 0.000 1.021 94 T CB 1.610 70.476 68.868 -0.003 0.000 1.013 94 T HN 0.707 nan 8.240 nan 0.000 0.527 95 E N 0.402 120.616 120.200 0.023 0.000 2.445 95 E HA 0.195 4.545 4.350 -0.000 0.000 0.189 95 E C 1.178 177.815 176.600 0.061 0.000 1.069 95 E CA -0.339 56.081 56.400 0.033 0.000 0.871 95 E CB -0.633 29.082 29.700 0.026 0.000 0.991 95 E HN 0.829 nan 8.360 nan 0.000 0.481 96 G N 0.831 109.690 108.800 0.098 0.000 2.479 96 G HA2 0.138 4.098 3.960 -0.000 0.000 0.275 96 G HA3 0.138 4.098 3.960 -0.000 0.000 0.275 96 G C -0.191 174.817 174.900 0.181 0.000 1.421 96 G CA 0.296 45.499 45.100 0.173 0.000 1.059 96 G HN 0.410 nan 8.290 nan 0.000 0.535 97 D N -4.032 116.537 120.400 0.282 0.000 2.677 97 D HA 0.332 4.972 4.640 -0.000 0.000 0.298 97 D C 0.471 176.940 176.300 0.282 0.000 1.250 97 D CA -0.834 53.289 54.000 0.206 0.000 0.888 97 D CB 0.176 41.067 40.800 0.152 0.000 1.397 97 D HN 0.127 nan 8.370 nan 0.000 0.461 98 F N -0.505 119.490 119.950 0.077 0.000 2.111 98 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 98 F C 1.858 177.689 175.800 0.051 0.000 1.088 98 F CA 1.552 59.403 58.000 -0.249 0.000 1.243 98 F CB -0.384 38.556 39.000 -0.100 0.000 0.996 98 F HN 0.283 nan 8.300 nan 0.000 0.483 99 L N -2.770 118.685 121.223 0.385 0.000 2.316 99 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 99 L C 0.726 177.801 176.870 0.341 0.000 1.070 99 L CA 0.353 55.388 54.840 0.325 0.000 0.820 99 L CB -0.195 41.956 42.059 0.153 0.000 0.992 99 L HN -0.234 nan 8.230 nan 0.000 0.466 100 S N 0.244 116.145 115.700 0.336 0.000 2.530 100 S HA 0.649 5.119 4.470 -0.000 0.000 0.322 100 S C -0.895 173.886 174.600 0.302 0.000 1.085 100 S CA -0.508 57.786 58.200 0.158 0.000 1.096 100 S CB 0.574 63.830 63.200 0.092 0.000 0.988 100 S HN 0.177 nan 8.310 nan 0.000 0.466 101 F N 0.358 120.401 119.950 0.155 0.000 2.773 101 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 101 F C -0.859 174.997 175.800 0.095 0.000 1.160 101 F CA -1.254 56.838 58.000 0.153 0.000 0.920 101 F CB 0.712 39.891 39.000 0.298 0.000 1.323 101 F HN 0.232 nan 8.300 nan 0.000 0.457 102 E N 1.519 121.847 120.200 0.214 0.000 2.289 102 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 102 E C -0.973 175.728 176.600 0.167 0.000 1.032 102 E CA -0.840 55.606 56.400 0.076 0.000 0.854 102 E CB 2.210 31.926 29.700 0.026 0.000 1.046 102 E HN 0.464 nan 8.360 nan 0.000 0.409 103 V N 6.022 125.967 119.914 0.052 0.000 2.389 103 V HA 0.022 4.142 4.120 -0.000 0.000 0.264 103 V C -1.354 174.696 176.094 -0.075 0.000 1.049 103 V CA -1.014 61.335 62.300 0.082 0.000 0.932 103 V CB 0.523 32.373 31.823 0.046 0.000 1.011 103 V HN 0.655 nan 8.190 nan 0.000 0.475 104 P HA -0.146 nan 4.420 nan 0.000 0.214 104 P C 1.071 178.132 177.300 -0.399 0.000 1.169 104 P CA 1.976 64.750 63.100 -0.544 0.000 0.908 104 P CB 0.301 31.378 31.700 -1.039 0.000 0.791 105 T N -5.457 108.949 114.554 -0.246 0.000 3.588 105 T HA 0.017 4.367 4.350 -0.000 0.000 0.132 105 T C -0.997 173.661 174.700 -0.070 0.000 0.436 105 T CA 0.077 62.097 62.100 -0.134 0.000 0.764 105 T CB -1.015 67.778 68.868 -0.124 0.000 0.582 105 T HN -0.072 nan 8.240 nan 0.000 0.235 106 S N 2.289 117.963 115.700 -0.043 0.000 2.640 106 S HA 0.722 5.192 4.470 -0.000 0.000 0.320 106 S C -0.818 173.788 174.600 0.010 0.000 1.097 106 S CA -0.670 57.524 58.200 -0.010 0.000 1.092 106 S CB 0.960 64.167 63.200 0.012 0.000 0.988 106 S HN 0.483 nan 8.310 nan 0.000 0.470 107 I N 2.943 123.514 120.570 0.001 0.000 2.359 107 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 107 I C 0.651 176.738 176.117 -0.050 0.000 0.987 107 I CA -0.415 60.881 61.300 -0.007 0.000 1.225 107 I CB 1.525 39.532 38.000 0.012 0.000 1.366 107 I HN 0.583 nan 8.210 nan 0.000 0.466 108 D N 2.609 122.911 120.400 -0.164 0.000 2.379 108 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 108 D C 0.564 176.575 176.300 -0.481 0.000 1.006 108 D CA 1.008 54.792 54.000 -0.360 0.000 0.893 108 D CB 1.280 41.654 40.800 -0.710 0.000 1.019 108 D HN 0.507 nan 8.370 nan 0.000 0.503 109 T N 0.221 114.541 114.554 -0.389 0.000 3.041 109 T HA 0.499 4.849 4.350 -0.000 0.000 0.321 109 T C -1.506 173.098 174.700 -0.161 0.000 1.184 109 T CA -0.551 61.377 62.100 -0.288 0.000 1.050 109 T CB 1.007 69.643 68.868 -0.387 0.000 1.159 109 T HN -0.171 nan 8.240 nan 0.000 0.469 110 I N 5.293 125.790 120.570 -0.122 0.000 2.354 110 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 110 I C 0.168 176.339 176.117 0.091 0.000 0.989 110 I CA -0.915 60.346 61.300 -0.065 0.000 1.188 110 I CB 1.610 39.511 38.000 -0.165 0.000 1.342 110 I HN 0.525 nan 8.210 nan 0.000 0.457 111 V N 2.681 122.720 119.914 0.210 0.000 3.141 111 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 111 V C -0.461 175.828 176.094 0.325 0.000 1.157 111 V CA -0.564 61.953 62.300 0.361 0.000 1.041 111 V CB 1.987 33.900 31.823 0.149 0.000 1.071 111 V HN 0.877 nan 8.190 nan 0.000 0.441 112 S N 0.236 116.074 115.700 0.230 0.000 2.614 112 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 112 S C -0.780 173.872 174.600 0.086 0.000 1.111 112 S CA -0.082 58.146 58.200 0.047 0.000 0.847 112 S CB 1.201 64.308 63.200 -0.155 0.000 1.079 112 S HN 2.413 nan 8.310 nan 0.000 0.452 113 T N -0.431 114.216 114.554 0.155 0.000 2.886 113 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 113 T C -0.746 174.185 174.700 0.384 0.000 1.012 113 T CA -0.626 61.590 62.100 0.192 0.000 0.982 113 T CB 0.562 69.556 68.868 0.210 0.000 1.018 113 T HN 1.410 nan 8.240 nan 0.000 0.451 114 Y N 0.406 120.906 120.300 0.332 0.000 3.305 114 Y HA -0.176 4.374 4.550 -0.000 0.000 0.212 114 Y C 1.228 177.429 175.900 0.501 0.000 1.248 114 Y CA 0.812 59.178 58.100 0.444 0.000 1.359 114 Y CB -2.040 36.692 38.460 0.453 0.000 1.407 114 Y HN 1.101 nan 8.280 nan 0.000 0.572 115 A N -1.647 121.454 122.820 0.468 0.000 1.817 115 A HA 0.181 4.501 4.320 -0.000 0.000 0.204 115 A C 1.177 178.867 177.584 0.178 0.000 1.741 115 A CA 0.290 52.536 52.037 0.348 0.000 1.196 115 A CB -0.544 18.736 19.000 0.467 0.000 1.211 115 A HN 0.263 nan 8.150 nan 0.000 0.450 116 F N 3.130 123.055 119.950 -0.042 0.000 2.271 116 F HA -0.236 4.290 4.527 -0.000 0.000 0.302 116 F C 2.368 178.013 175.800 -0.257 0.000 1.063 116 F CA 1.836 59.592 58.000 -0.407 0.000 1.362 116 F CB -0.170 38.627 39.000 -0.339 0.000 1.060 116 F HN 0.639 nan 8.300 nan 0.000 0.521 117 H N -2.886 116.135 119.070 -0.082 0.000 2.563 117 H HA -0.034 4.522 4.556 -0.000 0.000 0.272 117 H C 1.078 176.236 175.328 -0.283 0.000 1.005 117 H CA 1.083 56.983 56.048 -0.246 0.000 1.171 117 H CB -1.045 28.523 29.762 -0.324 0.000 1.351 117 H HN 0.348 nan 8.280 nan 0.000 0.602 118 H N 0.213 119.040 119.070 -0.404 0.000 2.547 118 H HA 0.198 4.754 4.556 -0.000 0.000 0.266 118 H C -0.141 175.212 175.328 0.043 0.000 0.988 118 H CA 0.009 55.973 56.048 -0.140 0.000 1.147 118 H CB 0.419 30.128 29.762 -0.089 0.000 1.365 118 H HN 0.200 nan 8.280 nan 0.000 0.589 119 L N 1.165 122.356 121.223 -0.053 0.000 2.341 119 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 119 L C 0.766 177.431 176.870 -0.340 0.000 1.005 119 L CA -0.607 54.091 54.840 -0.237 0.000 0.818 119 L CB 1.793 43.498 42.059 -0.589 0.000 1.259 119 L HN 0.044 nan 8.230 nan 0.000 0.418 120 T N -1.855 112.346 114.554 -0.588 0.000 2.795 120 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 120 T C 0.771 175.221 174.700 -0.417 0.000 1.069 120 T CA -0.480 61.185 62.100 -0.725 0.000 1.071 120 T CB 0.513 68.947 68.868 -0.724 0.000 0.988 120 T HN 0.531 nan 8.240 nan 0.000 0.543 121 D N 0.352 120.568 120.400 -0.307 0.000 2.149 121 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 121 D C 1.728 177.902 176.300 -0.211 0.000 0.990 121 D CA 1.100 54.964 54.000 -0.226 0.000 0.839 121 D CB -0.246 40.464 40.800 -0.149 0.000 0.948 121 D HN 0.591 nan 8.370 nan 0.000 0.460 122 D N 0.481 120.757 120.400 -0.206 0.000 2.144 122 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 122 D C 1.845 178.042 176.300 -0.172 0.000 0.978 122 D CA 0.688 54.590 54.000 -0.163 0.000 0.833 122 D CB -0.075 40.637 40.800 -0.146 0.000 0.961 122 D HN 0.427 nan 8.370 nan 0.000 0.470 123 E N 0.665 120.731 120.200 -0.223 0.000 2.107 123 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 123 E C 1.982 178.436 176.600 -0.245 0.000 0.982 123 E CA 0.484 56.758 56.400 -0.211 0.000 0.809 123 E CB 0.107 29.671 29.700 -0.227 0.000 0.756 123 E HN 0.215 nan 8.360 nan 0.000 0.459 124 K N 0.853 121.045 120.400 -0.346 0.000 2.147 124 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 124 K C 1.964 178.506 176.600 -0.097 0.000 1.049 124 K CA 1.237 57.310 56.287 -0.356 0.000 0.936 124 K CB -0.129 32.089 32.500 -0.470 0.000 0.722 124 K HN -0.021 nan 8.250 nan 0.000 0.446 125 N N 0.615 119.234 118.700 -0.135 0.000 2.216 125 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 125 N C 1.556 177.004 175.510 -0.103 0.000 1.017 125 N CA 0.762 53.749 53.050 -0.105 0.000 0.861 125 N CB 0.077 38.509 38.487 -0.092 0.000 0.986 125 N HN -0.121 nan 8.380 nan 0.000 0.428 126 V N 0.742 120.589 119.914 -0.112 0.000 2.295 126 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 126 V C 2.380 178.375 176.094 -0.164 0.000 1.049 126 V CA 1.807 64.045 62.300 -0.104 0.000 1.024 126 V CB -1.176 30.596 31.823 -0.085 0.000 0.648 126 V HN 0.451 nan 8.190 nan 0.000 0.447 127 A N 0.448 123.143 122.820 -0.208 0.000 1.851 127 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 127 A C 2.118 179.195 177.584 -0.844 0.000 1.195 127 A CA 2.065 53.813 52.037 -0.482 0.000 0.622 127 A CB -0.594 18.309 19.000 -0.163 0.000 0.831 127 A HN 0.392 nan 8.150 nan 0.000 0.444 128 I N 0.148 120.504 120.570 -0.357 0.000 2.264 128 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 128 I C 2.905 179.003 176.117 -0.031 0.000 1.111 128 I CA 1.328 62.517 61.300 -0.184 0.000 1.382 128 I CB -1.752 36.126 38.000 -0.203 0.000 1.060 128 I HN 0.369 nan 8.210 nan 0.000 0.418 129 A N 0.415 123.200 122.820 -0.058 0.000 1.933 129 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 129 A C 2.465 180.070 177.584 0.035 0.000 1.175 129 A CA 1.819 53.867 52.037 0.018 0.000 0.628 129 A CB -0.527 18.465 19.000 -0.015 0.000 0.814 129 A HN 0.395 nan 8.150 nan 0.000 0.444 130 K N -1.801 118.562 120.400 -0.062 0.000 2.167 130 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 130 K C 1.562 178.305 176.600 0.239 0.000 1.052 130 K CA 1.127 57.435 56.287 0.034 0.000 0.956 130 K CB -0.179 32.318 32.500 -0.005 0.000 0.735 130 K HN 0.534 nan 8.250 nan 0.000 0.451 131 Y N 0.015 120.474 120.300 0.265 0.000 2.395 131 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 131 Y C 2.603 178.706 175.900 0.339 0.000 1.123 131 Y CA 0.472 58.746 58.100 0.291 0.000 1.227 131 Y CB -0.837 37.755 38.460 0.219 0.000 1.012 131 Y HN 0.054 nan 8.280 nan 0.000 0.552 132 S N -0.489 115.508 115.700 0.496 0.000 2.402 132 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 132 S C 2.131 176.867 174.600 0.226 0.000 1.021 132 S CA 1.059 59.492 58.200 0.388 0.000 0.974 132 S CB -0.139 63.242 63.200 0.302 0.000 0.800 132 S HN 0.438 nan 8.310 nan 0.000 0.484 133 Q N 0.498 120.430 119.800 0.220 0.000 2.172 133 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 133 Q C 1.960 178.125 176.000 0.276 0.000 0.964 133 Q CA 1.136 57.050 55.803 0.185 0.000 0.855 133 Q CB -0.160 28.655 28.738 0.128 0.000 0.918 133 Q HN 0.618 nan 8.270 nan 0.000 0.444 134 L N -0.074 121.320 121.223 0.286 0.000 2.202 134 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 134 L C 1.114 178.086 176.870 0.171 0.000 1.083 134 L CA 0.044 55.027 54.840 0.239 0.000 0.790 134 L CB -0.104 42.131 42.059 0.292 0.000 0.942 134 L HN 0.034 nan 8.230 nan 0.000 0.452 135 L N 0.596 121.949 121.223 0.216 0.000 2.436 135 L HA 0.124 4.464 4.340 -0.000 0.000 0.265 135 L C -0.080 176.864 176.870 0.122 0.000 1.168 135 L CA -0.277 54.660 54.840 0.161 0.000 0.815 135 L CB 0.296 42.494 42.059 0.232 0.000 1.109 135 L HN 0.123 nan 8.230 nan 0.000 0.462 136 N N 1.059 119.813 118.700 0.090 0.000 2.482 136 N HA 0.152 4.892 4.740 -0.000 0.000 0.279 136 N C -0.423 175.135 175.510 0.079 0.000 1.182 136 N CA -0.673 52.429 53.050 0.086 0.000 0.969 136 N CB 0.719 39.245 38.487 0.066 0.000 1.201 136 N HN 0.313 nan 8.380 nan 0.000 0.523 137 K N 0.816 121.249 120.400 0.056 0.000 2.504 137 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 137 K C 0.721 177.353 176.600 0.053 0.000 1.025 137 K CA 1.218 57.517 56.287 0.019 0.000 1.093 137 K CB -0.501 32.004 32.500 0.009 0.000 0.873 137 K HN 0.780 nan 8.250 nan 0.000 0.483 138 G N 2.601 111.432 108.800 0.052 0.000 2.195 138 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 138 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 138 G C 0.508 175.557 174.900 0.247 0.000 0.984 138 G CA 0.193 45.356 45.100 0.105 0.000 0.633 138 G HN 0.964 nan 8.290 nan 0.000 0.525 139 G N 0.122 109.055 108.800 0.222 0.000 2.491 139 G HA2 0.521 4.480 3.960 -0.000 0.000 0.242 139 G HA3 0.521 4.480 3.960 -0.000 0.000 0.242 139 G C -0.019 175.041 174.900 0.267 0.000 1.266 139 G CA 0.239 45.485 45.100 0.243 0.000 0.844 139 G HN 0.539 nan 8.290 nan 0.000 0.571 140 K N 0.237 120.733 120.400 0.161 0.000 2.340 140 K HA 0.596 4.916 4.320 -0.000 0.000 0.244 140 K C -0.862 175.688 176.600 -0.084 0.000 0.973 140 K CA -0.729 55.615 56.287 0.095 0.000 0.828 140 K CB 2.791 35.354 32.500 0.105 0.000 1.226 140 K HN 0.309 nan 8.250 nan 0.000 0.437 141 I N 2.073 122.480 120.570 -0.272 0.000 2.439 141 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 141 I C -1.124 174.669 176.117 -0.540 0.000 1.021 141 I CA -1.044 59.947 61.300 -0.515 0.000 1.091 141 I CB 1.898 39.439 38.000 -0.765 0.000 1.242 141 I HN 0.182 nan 8.210 nan 0.000 0.439 142 V N 6.753 126.457 119.914 -0.350 0.000 2.376 142 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 142 V C -0.714 175.464 176.094 0.140 0.000 1.015 142 V CA -0.516 61.686 62.300 -0.163 0.000 0.834 142 V CB 1.348 33.141 31.823 -0.051 0.000 1.001 142 V HN 0.350 nan 8.190 nan 0.000 0.428 143 F N 2.558 122.475 119.950 -0.055 0.000 2.532 143 F HA 0.859 5.386 4.527 -0.000 0.000 0.321 143 F C 0.364 176.189 175.800 0.040 0.000 1.089 143 F CA -1.672 56.333 58.000 0.007 0.000 0.926 143 F CB 2.174 41.159 39.000 -0.025 0.000 1.168 143 F HN 0.517 nan 8.300 nan 0.000 0.459 144 A N 2.275 125.231 122.820 0.228 0.000 2.331 144 A HA 0.734 5.054 4.320 -0.000 0.000 0.320 144 A C -1.247 176.356 177.584 0.033 0.000 1.138 144 A CA -0.242 51.852 52.037 0.095 0.000 0.790 144 A CB 1.205 20.204 19.000 -0.002 0.000 1.206 144 A HN 0.664 nan 8.150 nan 0.000 0.470 145 D N 0.036 120.466 120.400 0.050 0.000 2.742 145 D HA 0.311 4.951 4.640 -0.000 0.000 0.262 145 D C -0.807 175.546 176.300 0.088 0.000 1.240 145 D CA -0.131 53.902 54.000 0.055 0.000 0.752 145 D CB 1.407 42.380 40.800 0.289 0.000 1.290 145 D HN 0.326 nan 8.370 nan 0.000 0.420 146 T N 1.507 116.114 114.554 0.090 0.000 2.834 146 T HA 0.518 4.868 4.350 -0.000 0.000 0.298 146 T C 0.105 174.805 174.700 -0.001 0.000 0.966 146 T CA 0.213 62.308 62.100 -0.007 0.000 1.141 146 T CB -0.190 68.587 68.868 -0.152 0.000 0.905 146 T HN 0.309 nan 8.240 nan 0.000 0.535 147 I N 2.498 122.913 120.570 -0.259 0.000 2.908 147 I HA 0.570 4.740 4.170 -0.000 0.000 0.300 147 I C -1.816 173.871 176.117 -0.717 0.000 1.385 147 I CA -1.159 59.968 61.300 -0.289 0.000 1.004 147 I CB 1.697 39.619 38.000 -0.129 0.000 1.309 147 I HN 0.464 nan 8.210 nan 0.000 0.449 148 F N 4.306 124.190 119.950 -0.109 0.000 2.508 148 F HA 0.602 5.129 4.527 -0.000 0.000 0.325 148 F C 1.151 176.796 175.800 -0.257 0.000 1.090 148 F CA -0.063 57.863 58.000 -0.123 0.000 0.945 148 F CB 1.962 40.979 39.000 0.029 0.000 1.156 148 F HN 0.557 nan 8.300 nan 0.000 0.463 149 A N 1.327 124.109 122.820 -0.063 0.000 1.908 149 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 149 A C 0.117 177.654 177.584 -0.079 0.000 1.181 149 A CA 2.326 54.266 52.037 -0.163 0.000 0.627 149 A CB -0.864 18.127 19.000 -0.014 0.000 0.818 149 A HN 0.874 nan 8.150 nan 0.000 0.445 150 D N -5.737 114.682 120.400 0.032 0.000 2.768 150 D HA 0.361 5.001 4.640 -0.000 0.000 0.327 150 D C 0.266 176.601 176.300 0.058 0.000 1.302 150 D CA -0.314 53.698 54.000 0.019 0.000 0.897 150 D CB 0.105 40.909 40.800 0.005 0.000 1.420 150 D HN -0.150 nan 8.370 nan 0.000 0.494 151 Q N -0.036 119.783 119.800 0.033 0.000 2.124 151 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 151 Q C 1.166 177.210 176.000 0.075 0.000 0.977 151 Q CA 2.023 57.857 55.803 0.052 0.000 0.850 151 Q CB -0.399 28.355 28.738 0.027 0.000 0.901 151 Q HN 0.590 nan 8.270 nan 0.000 0.429 152 D N -1.001 119.427 120.400 0.046 0.000 2.117 152 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 152 D C 1.486 177.801 176.300 0.025 0.000 0.982 152 D CA 1.323 55.341 54.000 0.030 0.000 0.828 152 D CB 0.105 40.920 40.800 0.025 0.000 0.967 152 D HN 0.359 nan 8.370 nan 0.000 0.464 153 A N -0.236 122.620 122.820 0.059 0.000 1.972 153 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 153 A C 2.121 179.686 177.584 -0.033 0.000 1.169 153 A CA 1.196 53.286 52.037 0.088 0.000 0.635 153 A CB -0.915 18.200 19.000 0.191 0.000 0.810 153 A HN 0.470 nan 8.150 nan 0.000 0.446 154 Y N 1.154 121.277 120.300 -0.296 0.000 2.130 154 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 154 Y C 1.859 177.511 175.900 -0.413 0.000 1.124 154 Y CA 1.911 59.569 58.100 -0.737 0.000 1.118 154 Y CB -0.237 37.880 38.460 -0.572 0.000 0.994 154 Y HN 0.332 nan 8.280 nan 0.000 0.497 155 D N 0.416 120.650 120.400 -0.276 0.000 2.182 155 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 155 D C 1.916 178.072 176.300 -0.241 0.000 0.986 155 D CA 1.508 55.340 54.000 -0.280 0.000 0.847 155 D CB -0.282 40.478 40.800 -0.068 0.000 0.942 155 D HN 0.418 nan 8.370 nan 0.000 0.467 156 K N 0.306 120.607 120.400 -0.166 0.000 2.217 156 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 156 K C 1.680 178.209 176.600 -0.118 0.000 1.051 156 K CA 0.923 57.147 56.287 -0.104 0.000 0.952 156 K CB 0.222 32.698 32.500 -0.040 0.000 0.736 156 K HN -0.053 nan 8.250 nan 0.000 0.453 157 T N 0.129 114.568 114.554 -0.191 0.000 2.937 157 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 157 T C 1.721 176.326 174.700 -0.157 0.000 1.051 157 T CA 0.810 62.836 62.100 -0.124 0.000 1.141 157 T CB 0.139 68.936 68.868 -0.118 0.000 0.879 157 T HN -0.035 nan 8.240 nan 0.000 0.459 158 V N 1.625 121.326 119.914 -0.354 0.000 2.427 158 V HA -0.121 3.998 4.120 -0.000 0.000 0.248 158 V C 2.594 178.606 176.094 -0.137 0.000 1.051 158 V CA 1.689 63.818 62.300 -0.285 0.000 1.048 158 V CB -0.494 31.058 31.823 -0.452 0.000 0.666 158 V HN 0.376 nan 8.190 nan 0.000 0.456 159 E N 1.010 121.127 120.200 -0.138 0.000 2.028 159 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 159 E C 2.200 178.761 176.600 -0.065 0.000 0.988 159 E CA 1.701 58.050 56.400 -0.084 0.000 0.799 159 E CB -0.635 29.016 29.700 -0.081 0.000 0.755 159 E HN 0.451 nan 8.360 nan 0.000 0.447 160 A N 0.993 123.774 122.820 -0.064 0.000 1.927 160 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 160 A C 2.472 180.020 177.584 -0.059 0.000 1.185 160 A CA 2.679 54.678 52.037 -0.063 0.000 0.639 160 A CB -1.226 17.744 19.000 -0.049 0.000 0.820 160 A HN 0.408 nan 8.150 nan 0.000 0.451 161 A N -0.579 122.256 122.820 0.025 0.000 1.933 161 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 161 A C 2.125 179.723 177.584 0.024 0.000 1.175 161 A CA 1.834 53.937 52.037 0.111 0.000 0.628 161 A CB -0.379 18.721 19.000 0.168 0.000 0.814 161 A HN 0.592 nan 8.150 nan 0.000 0.444 162 K N -1.157 119.250 120.400 0.012 0.000 2.031 162 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 162 K C 2.341 178.923 176.600 -0.030 0.000 1.049 162 K CA 1.305 57.617 56.287 0.042 0.000 0.939 162 K CB -0.185 32.328 32.500 0.021 0.000 0.717 162 K HN 0.402 nan 8.250 nan 0.000 0.438 163 Q N 1.443 121.196 119.800 -0.079 0.000 2.047 163 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 163 Q C 0.557 176.444 176.000 -0.189 0.000 1.005 163 Q CA 1.726 57.461 55.803 -0.112 0.000 0.866 163 Q CB -0.024 28.643 28.738 -0.119 0.000 0.938 163 Q HN 0.171 nan 8.270 nan 0.000 0.414 164 R N -1.967 118.326 120.500 -0.346 0.000 2.697 164 R HA 0.303 4.643 4.340 -0.000 0.000 0.262 164 R C 1.358 177.357 176.300 -0.502 0.000 1.255 164 R CA 0.233 55.983 56.100 -0.584 0.000 1.136 164 R CB -0.211 29.340 30.300 -1.249 0.000 1.169 164 R HN 0.353 nan 8.270 nan 0.000 0.594 165 G N 0.529 109.011 108.800 -0.531 0.000 3.026 165 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.208 165 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.208 165 G C -0.197 174.523 174.900 -0.299 0.000 1.169 165 G CA -0.249 44.623 45.100 -0.381 0.000 0.788 165 G HN 0.251 nan 8.290 nan 0.000 0.533 166 F N 1.482 121.301 119.950 -0.219 0.000 2.604 166 F HA 0.265 4.792 4.527 -0.000 0.000 0.337 166 F C 1.242 177.027 175.800 -0.025 0.000 1.294 166 F CA -0.910 57.009 58.000 -0.134 0.000 1.066 166 F CB -0.849 38.091 39.000 -0.101 0.000 1.391 166 F HN 0.296 nan 8.300 nan 0.000 0.652 167 H N -0.044 119.133 119.070 0.179 0.000 2.431 167 H HA -0.037 4.519 4.556 -0.000 0.000 0.295 167 H C 1.637 177.027 175.328 0.104 0.000 1.038 167 H CA 0.456 56.568 56.048 0.108 0.000 1.360 167 H CB 0.453 30.264 29.762 0.081 0.000 1.433 167 H HN 0.342 nan 8.280 nan 0.000 0.536 168 Q N 0.883 120.825 119.800 0.236 0.000 2.079 168 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 168 Q C 2.308 178.423 176.000 0.192 0.000 0.974 168 Q CA 0.785 56.709 55.803 0.202 0.000 0.840 168 Q CB -0.009 28.855 28.738 0.209 0.000 0.898 168 Q HN 0.406 nan 8.270 nan 0.000 0.430 169 L N -0.319 120.961 121.223 0.095 0.000 2.046 169 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 169 L C 1.965 178.856 176.870 0.034 0.000 1.077 169 L CA 1.462 56.245 54.840 -0.094 0.000 0.747 169 L CB -0.486 41.346 42.059 -0.379 0.000 0.896 169 L HN 0.305 nan 8.230 nan 0.000 0.432 170 A N -0.300 122.580 122.820 0.099 0.000 1.972 170 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 170 A C 2.043 179.688 177.584 0.102 0.000 1.169 170 A CA 2.022 54.114 52.037 0.092 0.000 0.635 170 A CB -0.879 18.188 19.000 0.111 0.000 0.810 170 A HN 0.656 nan 8.150 nan 0.000 0.446 171 N N -0.627 118.147 118.700 0.122 0.000 2.062 171 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 171 N C 1.685 177.286 175.510 0.151 0.000 1.042 171 N CA 1.308 54.430 53.050 0.119 0.000 0.845 171 N CB -0.224 38.332 38.487 0.115 0.000 1.024 171 N HN 0.440 nan 8.380 nan 0.000 0.424 172 D N 1.266 121.778 120.400 0.186 0.000 2.154 172 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 172 D C 2.153 178.667 176.300 0.356 0.000 1.003 172 D CA 1.202 55.355 54.000 0.255 0.000 0.849 172 D CB -0.357 40.627 40.800 0.306 0.000 0.942 172 D HN 0.321 nan 8.370 nan 0.000 0.446 173 L N -0.256 121.152 121.223 0.308 0.000 2.187 173 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 173 L C 2.337 179.480 176.870 0.454 0.000 1.100 173 L CA 1.075 56.157 54.840 0.404 0.000 0.765 173 L CB -0.308 41.843 42.059 0.153 0.000 0.904 173 L HN 0.111 nan 8.230 nan 0.000 0.437 174 Q N -1.834 118.130 119.800 0.274 0.000 2.282 174 Q HA 0.047 4.386 4.340 -0.000 0.000 0.206 174 Q C 1.533 177.619 176.000 0.144 0.000 0.878 174 Q CA 0.383 56.330 55.803 0.239 0.000 0.944 174 Q CB 0.597 29.427 28.738 0.154 0.000 1.100 174 Q HN 0.369 nan 8.270 nan 0.000 0.509 175 T N 0.058 114.675 114.554 0.104 0.000 3.082 175 T HA 0.024 4.374 4.350 -0.000 0.000 0.235 175 T C 0.580 175.143 174.700 -0.228 0.000 0.991 175 T CA 0.065 62.156 62.100 -0.015 0.000 1.220 175 T CB 0.217 69.095 68.868 0.016 0.000 0.909 175 T HN 0.078 nan 8.240 nan 0.000 0.424 176 E N 1.359 121.413 120.200 -0.244 0.000 2.478 176 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 176 E C -0.822 175.331 176.600 -0.745 0.000 1.243 176 E CA 0.421 56.454 56.400 -0.611 0.000 1.039 176 E CB 0.052 29.376 29.700 -0.625 0.000 0.983 176 E HN 0.444 nan 8.360 nan 0.000 0.479 177 Y N 0.345 120.428 120.300 -0.362 0.000 2.849 177 Y HA 0.177 4.727 4.550 -0.000 0.000 0.356 177 Y C -0.413 175.316 175.900 -0.287 0.000 1.236 177 Y CA -0.500 57.441 58.100 -0.264 0.000 1.508 177 Y CB -0.686 37.650 38.460 -0.207 0.000 1.619 177 Y HN 0.204 nan 8.280 nan 0.000 0.513 178 Y N 0.024 120.411 120.300 0.145 0.000 2.336 178 Y HA 0.424 4.974 4.550 -0.000 0.000 0.331 178 Y C 1.081 177.026 175.900 0.075 0.000 1.211 178 Y CA -0.315 57.886 58.100 0.168 0.000 1.346 178 Y CB 1.119 39.777 38.460 0.329 0.000 1.271 178 Y HN 0.306 nan 8.280 nan 0.000 0.538 179 T N 1.356 116.047 114.554 0.228 0.000 2.645 179 T HA 0.651 5.001 4.350 -0.000 0.000 0.273 179 T C -0.711 174.036 174.700 0.078 0.000 0.960 179 T CA -0.940 61.208 62.100 0.080 0.000 1.051 179 T CB 0.956 69.838 68.868 0.024 0.000 1.366 179 T HN 0.618 nan 8.240 nan 0.000 0.536 180 R N 0.440 120.934 120.500 -0.010 0.000 2.643 180 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 180 R C 1.505 177.698 176.300 -0.180 0.000 0.995 180 R CA -0.591 55.467 56.100 -0.070 0.000 1.032 180 R CB 0.813 31.072 30.300 -0.068 0.000 1.126 180 R HN 0.515 nan 8.270 nan 0.000 0.505 181 I N 2.055 122.402 120.570 -0.371 0.000 2.208 181 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 181 I C -0.874 174.980 176.117 -0.438 0.000 1.097 181 I CA 1.299 62.207 61.300 -0.653 0.000 1.363 181 I CB -0.766 36.603 38.000 -1.052 0.000 1.051 181 I HN 0.488 nan 8.210 nan 0.000 0.413 182 P HA -0.113 nan 4.420 nan 0.000 0.217 182 P C 1.951 179.224 177.300 -0.046 0.000 1.150 182 P CA 1.108 64.130 63.100 -0.130 0.000 0.832 182 P CB 0.083 31.724 31.700 -0.099 0.000 0.787 183 V N -1.153 118.730 119.914 -0.052 0.000 2.307 183 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 183 V C 2.354 178.463 176.094 0.024 0.000 1.045 183 V CA 1.839 64.128 62.300 -0.018 0.000 1.024 183 V CB -0.992 30.811 31.823 -0.034 0.000 0.651 183 V HN 0.092 nan 8.190 nan 0.000 0.449 184 M N -0.164 119.468 119.600 0.054 0.000 2.213 184 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 184 M C 2.079 178.583 176.300 0.340 0.000 1.062 184 M CA 1.779 57.178 55.300 0.165 0.000 1.105 184 M CB -0.622 32.157 32.600 0.299 0.000 1.385 184 M HN 0.382 nan 8.290 nan 0.000 0.417 185 Q N -0.895 119.107 119.800 0.336 0.000 2.050 185 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 185 Q C 1.759 177.923 176.000 0.274 0.000 0.980 185 Q CA 2.724 58.770 55.803 0.405 0.000 0.840 185 Q CB -0.611 28.267 28.738 0.233 0.000 0.898 185 Q HN 0.504 nan 8.270 nan 0.000 0.424 186 T N 0.696 115.344 114.554 0.155 0.000 2.777 186 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 186 T C 1.732 176.497 174.700 0.108 0.000 1.040 186 T CA 1.340 63.508 62.100 0.113 0.000 1.141 186 T CB -0.218 68.684 68.868 0.058 0.000 0.868 186 T HN 0.257 nan 8.240 nan 0.000 0.444 187 I N 0.096 120.704 120.570 0.064 0.000 2.142 187 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 187 I C 2.051 178.193 176.117 0.042 0.000 1.078 187 I CA 1.425 62.718 61.300 -0.010 0.000 1.343 187 I CB -0.370 37.548 38.000 -0.138 0.000 1.046 187 I HN 0.153 nan 8.210 nan 0.000 0.405 188 F N 1.392 121.413 119.950 0.118 0.000 2.095 188 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 188 F C 2.582 178.531 175.800 0.250 0.000 1.104 188 F CA 1.588 59.669 58.000 0.136 0.000 1.232 188 F CB -0.616 38.412 39.000 0.046 0.000 0.987 188 F HN 0.113 nan 8.300 nan 0.000 0.475 189 E N -0.449 119.984 120.200 0.389 0.000 2.107 189 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 189 E C 1.791 178.510 176.600 0.199 0.000 0.982 189 E CA 1.043 57.618 56.400 0.291 0.000 0.809 189 E CB -0.487 29.360 29.700 0.245 0.000 0.756 189 E HN 0.555 nan 8.360 nan 0.000 0.459 190 N N 0.781 119.579 118.700 0.163 0.000 2.364 190 N HA -0.093 4.646 4.740 -0.000 0.000 0.183 190 N C 0.423 175.996 175.510 0.106 0.000 1.022 190 N CA 0.554 53.666 53.050 0.104 0.000 0.883 190 N CB -0.008 38.522 38.487 0.071 0.000 0.965 190 N HN 0.100 nan 8.380 nan 0.000 0.438 191 N N -0.564 118.242 118.700 0.176 0.000 2.380 191 N HA 0.189 4.928 4.740 -0.000 0.000 0.255 191 N C 0.180 175.776 175.510 0.143 0.000 1.158 191 N CA 0.013 53.175 53.050 0.187 0.000 0.878 191 N CB 1.237 39.880 38.487 0.260 0.000 1.138 191 N HN 0.081 nan 8.380 nan 0.000 0.509 192 G N -0.092 108.736 108.800 0.046 0.000 2.143 192 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 192 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 192 G C -0.249 174.464 174.900 -0.312 0.000 0.991 192 G CA -0.060 44.946 45.100 -0.156 0.000 0.689 192 G HN 0.293 nan 8.290 nan 0.000 0.522 193 F N -0.430 119.562 119.950 0.071 0.000 2.538 193 F HA 0.651 5.178 4.527 -0.000 0.000 0.325 193 F C 0.708 176.576 175.800 0.114 0.000 1.066 193 F CA -0.826 57.208 58.000 0.056 0.000 0.946 193 F CB 1.554 40.625 39.000 0.118 0.000 1.199 193 F HN 0.058 nan 8.300 nan 0.000 0.473 194 H N 1.014 120.183 119.070 0.166 0.000 2.587 194 H HA 0.565 5.121 4.556 -0.000 0.000 0.325 194 H C -1.192 174.096 175.328 -0.066 0.000 1.012 194 H CA -0.773 55.304 56.048 0.048 0.000 1.213 194 H CB 2.094 31.869 29.762 0.023 0.000 1.431 194 H HN 0.404 nan 8.280 nan 0.000 0.492 195 V N 4.037 123.915 119.914 -0.060 0.000 2.715 195 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 195 V C -0.488 175.368 176.094 -0.398 0.000 1.054 195 V CA -0.197 61.866 62.300 -0.396 0.000 0.928 195 V CB 2.224 33.597 31.823 -0.751 0.000 1.007 195 V HN 0.759 nan 8.190 nan 0.000 0.437 196 T N 6.376 120.638 114.554 -0.487 0.000 2.841 196 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 196 T C -1.127 173.313 174.700 -0.433 0.000 1.000 196 T CA 0.036 61.953 62.100 -0.305 0.000 0.977 196 T CB 1.038 69.828 68.868 -0.130 0.000 0.979 196 T HN 0.406 nan 8.240 nan 0.000 0.446 197 F N 2.268 122.257 119.950 0.065 0.000 2.444 197 F HA 0.547 5.074 4.527 -0.000 0.000 0.342 197 F C 0.928 176.898 175.800 0.284 0.000 1.121 197 F CA -0.860 57.248 58.000 0.181 0.000 0.997 197 F CB 1.739 40.838 39.000 0.165 0.000 1.130 197 F HN 0.457 nan 8.300 nan 0.000 0.454 198 T N 0.468 115.271 114.554 0.416 0.000 2.840 198 T HA 0.464 4.814 4.350 -0.000 0.000 0.287 198 T C -0.621 174.107 174.700 0.048 0.000 0.991 198 T CA -1.009 61.208 62.100 0.196 0.000 0.964 198 T CB 1.508 70.416 68.868 0.066 0.000 0.954 198 T HN 0.676 nan 8.240 nan 0.000 0.438 199 R N 2.666 122.935 120.500 -0.384 0.000 2.298 199 R HA 0.431 4.771 4.340 -0.000 0.000 0.310 199 R C -0.154 175.879 176.300 -0.445 0.000 1.068 199 R CA -0.619 54.928 56.100 -0.922 0.000 0.957 199 R CB 0.319 29.688 30.300 -1.552 0.000 1.003 199 R HN 0.620 nan 8.270 nan 0.000 0.454 200 L N 3.256 124.285 121.223 -0.323 0.000 2.766 200 L HA 0.343 4.683 4.340 -0.000 0.000 0.242 200 L C -0.510 176.327 176.870 -0.055 0.000 1.136 200 L CA 0.131 54.879 54.840 -0.155 0.000 0.933 200 L CB -0.115 41.910 42.059 -0.056 0.000 1.241 200 L HN 0.789 nan 8.230 nan 0.000 0.522 201 N N -3.481 115.158 118.700 -0.101 0.000 3.501 201 N HA -0.023 4.717 4.740 -0.000 0.000 0.235 201 N C 0.605 176.097 175.510 -0.030 0.000 1.442 201 N CA -0.393 52.698 53.050 0.069 0.000 0.872 201 N CB 0.180 38.794 38.487 0.212 0.000 1.414 201 N HN -0.042 nan 8.380 nan 0.000 0.485 202 H N -0.453 118.628 119.070 0.018 0.000 2.422 202 H HA 0.130 4.686 4.556 -0.000 0.000 0.298 202 H C 0.494 175.678 175.328 -0.239 0.000 1.098 202 H CA 2.411 58.391 56.048 -0.113 0.000 1.315 202 H CB 0.051 29.736 29.762 -0.128 0.000 1.382 202 H HN 0.467 nan 8.280 nan 0.000 0.523 203 F N -1.020 118.852 119.950 -0.129 0.000 2.343 203 F HA 0.181 4.708 4.527 -0.000 0.000 0.286 203 F C 0.931 176.628 175.800 -0.172 0.000 1.057 203 F CA 0.082 57.944 58.000 -0.230 0.000 1.365 203 F CB -0.007 38.910 39.000 -0.137 0.000 1.114 203 F HN -0.142 nan 8.300 nan 0.000 0.545 204 V N -0.172 119.811 119.914 0.114 0.000 2.686 204 V HA 0.080 4.200 4.120 -0.000 0.000 0.295 204 V C -1.004 175.122 176.094 0.054 0.000 1.057 204 V CA -0.498 61.848 62.300 0.077 0.000 1.012 204 V CB 0.701 32.515 31.823 -0.014 0.000 1.006 204 V HN 0.161 nan 8.190 nan 0.000 0.477 205 W N 1.584 122.861 121.300 -0.038 0.000 3.032 205 W HA 0.670 5.330 4.660 -0.000 0.000 0.335 205 W C -0.929 175.627 176.519 0.061 0.000 1.154 205 W CA -0.662 56.699 57.345 0.026 0.000 1.204 205 W CB 1.848 31.350 29.460 0.069 0.000 1.416 205 W HN 0.262 nan 8.180 nan 0.000 0.521 206 V N 4.866 124.956 119.914 0.294 0.000 2.394 206 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 206 V C 0.250 176.436 176.094 0.153 0.000 1.031 206 V CA -0.939 61.467 62.300 0.176 0.000 0.881 206 V CB 0.952 32.821 31.823 0.078 0.000 0.982 206 V HN 0.486 nan 8.190 nan 0.000 0.451 207 M N 3.075 122.716 119.600 0.068 0.000 2.101 207 M HA 0.649 5.129 4.480 -0.000 0.000 0.340 207 M C -0.473 175.614 176.300 -0.355 0.000 1.057 207 M CA -0.297 54.867 55.300 -0.227 0.000 0.984 207 M CB 1.418 33.900 32.600 -0.198 0.000 1.560 207 M HN 0.636 nan 8.290 nan 0.000 0.435 208 E N 3.175 123.132 120.200 -0.404 0.000 2.081 208 E HA 0.647 4.997 4.350 -0.000 0.000 0.276 208 E C -1.470 174.852 176.600 -0.463 0.000 0.950 208 E CA -0.388 55.810 56.400 -0.336 0.000 0.776 208 E CB 1.361 30.950 29.700 -0.185 0.000 1.094 208 E HN 0.887 nan 8.360 nan 0.000 0.402 209 A N 3.735 126.240 122.820 -0.524 0.000 2.342 209 A HA 0.612 4.932 4.320 -0.000 0.000 0.323 209 A C -0.647 176.883 177.584 -0.089 0.000 1.125 209 A CA -0.582 51.152 52.037 -0.505 0.000 0.785 209 A CB 1.945 20.250 19.000 -1.158 0.000 1.221 209 A HN 0.545 nan 8.150 nan 0.000 0.463 210 T N 1.951 116.604 114.554 0.165 0.000 2.848 210 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 210 T C -0.209 174.653 174.700 0.270 0.000 0.995 210 T CA -0.526 61.719 62.100 0.242 0.000 0.970 210 T CB 1.199 70.135 68.868 0.113 0.000 0.976 210 T HN 0.678 nan 8.240 nan 0.000 0.441 211 K N 2.488 122.954 120.400 0.109 0.000 2.412 211 K HA 0.073 4.393 4.320 -0.000 0.000 0.281 211 K C 0.956 177.401 176.600 -0.259 0.000 1.027 211 K CA -0.199 55.817 56.287 -0.450 0.000 0.989 211 K CB 0.553 32.832 32.500 -0.368 0.000 0.935 211 K HN 0.414 nan 8.250 nan 0.000 0.475 212 Q N 2.642 122.234 119.800 -0.346 0.000 2.163 212 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 212 Q C 0.372 176.264 176.000 -0.180 0.000 0.954 212 Q CA 1.022 56.663 55.803 -0.270 0.000 0.851 212 Q CB 0.064 28.567 28.738 -0.393 0.000 0.928 212 Q HN 0.554 nan 8.270 nan 0.000 0.459 213 L N 1.343 122.461 121.223 -0.176 0.000 2.303 213 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 213 L C 0.339 177.171 176.870 -0.063 0.000 1.011 213 L CA -1.089 53.690 54.840 -0.102 0.000 0.818 213 L CB 1.325 43.328 42.059 -0.092 0.000 1.326 213 L HN 0.011 nan 8.230 nan 0.000 0.435 214 E N 0.043 120.233 120.200 -0.016 0.000 2.319 214 E HA 0.170 4.520 4.350 -0.000 0.000 0.268 214 E C -0.480 176.167 176.600 0.077 0.000 1.050 214 E CA -0.668 55.756 56.400 0.040 0.000 0.878 214 E CB 1.274 31.005 29.700 0.053 0.000 1.066 214 E HN 0.531 nan 8.360 nan 0.000 0.406 215 H N 2.158 121.246 119.070 0.030 0.000 2.913 215 H HA -0.070 4.486 4.556 -0.000 0.000 0.365 215 H C 0.400 175.812 175.328 0.141 0.000 1.155 215 H CA 1.098 57.183 56.048 0.062 0.000 1.417 215 H CB 0.373 30.175 29.762 0.068 0.000 1.386 215 H HN 0.689 nan 8.280 nan 0.000 0.614 216 H N 0.000 118.486 119.070 -0.973 0.000 2.539 216 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 216 H CA 0.000 55.653 56.048 -0.659 0.000 1.023 216 H CB 0.000 29.564 29.762 -0.330 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496