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 1sel_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT XMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 Q N 0.754 120.546 119.800 -0.012 0.000 2.245 2 Q HA 0.681 5.022 4.340 0.002 0.000 0.256 2 Q C -0.797 175.199 176.000 -0.006 0.000 0.942 2 Q CA -0.264 55.529 55.803 -0.017 0.000 0.896 2 Q CB 1.424 30.159 28.738 -0.005 0.000 1.272 2 Q HN 0.698 nan 8.270 nan 0.000 0.442 3 T N 2.644 117.199 114.554 0.002 0.000 2.837 3 T HA 0.353 4.705 4.350 0.002 0.000 0.285 3 T C -0.749 173.984 174.700 0.055 0.000 0.984 3 T CA -0.503 61.620 62.100 0.039 0.000 1.049 3 T CB 1.181 70.105 68.868 0.093 0.000 0.947 3 T HN 0.432 nan 8.240 nan 0.000 0.472 4 V N 6.658 126.604 119.914 0.054 0.000 2.348 4 V HA 0.268 4.389 4.120 0.002 0.000 0.270 4 V C -1.893 174.254 176.094 0.088 0.000 1.037 4 V CA -1.744 60.590 62.300 0.057 0.000 0.872 4 V CB 0.716 32.566 31.823 0.044 0.000 1.002 4 V HN 0.755 nan 8.190 nan 0.000 0.464 5 P HA 0.025 nan 4.420 nan 0.000 0.268 5 P C 0.490 177.834 177.300 0.074 0.000 1.208 5 P CA -0.096 63.072 63.100 0.115 0.000 0.777 5 P CB 0.281 32.029 31.700 0.081 0.000 0.875 6 Y N 0.523 120.883 120.300 0.099 0.000 2.333 6 Y HA -0.076 4.475 4.550 0.002 0.000 0.290 6 Y C 2.052 177.996 175.900 0.073 0.000 1.144 6 Y CA 1.480 59.621 58.100 0.069 0.000 1.228 6 Y CB -1.551 36.938 38.460 0.049 0.000 0.985 6 Y HN 0.360 nan 8.280 nan 0.000 0.542 7 G N 1.213 109.697 108.800 -0.526 0.000 2.418 7 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 7 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 7 G C 1.400 176.286 174.900 -0.023 0.000 1.158 7 G CA 1.391 46.269 45.100 -0.370 0.000 0.771 7 G HN 0.383 nan 8.290 nan 0.000 0.545 8 I N 2.203 122.798 120.570 0.042 0.000 2.113 8 I HA -0.068 4.103 4.170 0.002 0.000 0.238 8 I C 0.180 176.333 176.117 0.061 0.000 1.070 8 I CA 0.936 62.277 61.300 0.068 0.000 1.332 8 I CB -1.157 36.870 38.000 0.044 0.000 1.044 8 I HN 0.143 nan 8.210 nan 0.000 0.402 9 P HA -0.153 nan 4.420 nan 0.000 0.220 9 P C 2.120 179.464 177.300 0.073 0.000 1.148 9 P CA 1.197 64.337 63.100 0.067 0.000 0.803 9 P CB 0.033 31.776 31.700 0.071 0.000 0.782 10 L N 0.920 122.196 121.223 0.088 0.000 2.141 10 L HA -0.049 4.292 4.340 0.002 0.000 0.209 10 L C 2.227 179.129 176.870 0.054 0.000 1.094 10 L CA 1.449 56.343 54.840 0.090 0.000 0.763 10 L CB -1.062 41.089 42.059 0.154 0.000 0.908 10 L HN -0.089 nan 8.230 nan 0.000 0.437 11 I N -4.087 116.508 120.570 0.041 0.000 3.735 11 I HA 0.089 4.260 4.170 0.002 0.000 0.310 11 I C 0.614 176.763 176.117 0.053 0.000 1.270 11 I CA 0.002 61.327 61.300 0.042 0.000 1.207 11 I CB -0.488 37.542 38.000 0.049 0.000 1.013 11 I HN 0.155 nan 8.210 nan 0.000 0.452 12 K N 0.616 121.048 120.400 0.054 0.000 3.160 12 K HA -0.229 4.093 4.320 0.002 0.000 0.280 12 K C 1.192 177.826 176.600 0.057 0.000 1.154 12 K CA 0.449 56.768 56.287 0.053 0.000 0.822 12 K CB -1.640 30.890 32.500 0.050 0.000 1.239 12 K HN 0.666 nan 8.250 nan 0.000 0.489 13 A N 1.274 124.131 122.820 0.061 0.000 2.066 13 A HA -0.180 4.142 4.320 0.002 0.000 0.218 13 A C 1.872 179.489 177.584 0.055 0.000 1.157 13 A CA 1.644 53.718 52.037 0.062 0.000 0.670 13 A CB -0.156 18.883 19.000 0.065 0.000 0.804 13 A HN 0.581 nan 8.150 nan 0.000 0.453 14 D N -0.004 120.426 120.400 0.049 0.000 2.219 14 D HA -0.165 4.476 4.640 0.002 0.000 0.205 14 D C 1.299 177.623 176.300 0.040 0.000 0.970 14 D CA 0.933 54.957 54.000 0.040 0.000 0.851 14 D CB -0.304 40.518 40.800 0.037 0.000 0.943 14 D HN 0.171 nan 8.370 nan 0.000 0.488 15 K N 0.758 121.187 120.400 0.047 0.000 2.057 15 K HA -0.014 4.307 4.320 0.002 0.000 0.207 15 K C 2.415 179.053 176.600 0.063 0.000 1.049 15 K CA 0.446 56.763 56.287 0.049 0.000 0.931 15 K CB -0.672 31.859 32.500 0.052 0.000 0.714 15 K HN 0.202 nan 8.250 nan 0.000 0.440 16 V N 1.511 121.473 119.914 0.080 0.000 2.407 16 V HA -0.179 3.942 4.120 0.002 0.000 0.245 16 V C 2.381 178.542 176.094 0.112 0.000 1.041 16 V CA 1.387 63.763 62.300 0.126 0.000 1.040 16 V CB -0.503 31.394 31.823 0.123 0.000 0.671 16 V HN 0.320 nan 8.190 nan 0.000 0.455 17 Q N 0.093 119.933 119.800 0.066 0.000 2.181 17 Q HA -0.176 4.165 4.340 0.002 0.000 0.205 17 Q C 2.353 178.342 176.000 -0.018 0.000 0.980 17 Q CA 1.736 57.555 55.803 0.027 0.000 0.862 17 Q CB -0.364 28.388 28.738 0.022 0.000 0.905 17 Q HN 0.683 nan 8.270 nan 0.000 0.429 18 A N 0.710 123.527 122.820 -0.006 0.000 2.014 18 A HA -0.176 4.145 4.320 0.002 0.000 0.218 18 A C 1.815 179.369 177.584 -0.050 0.000 1.163 18 A CA 0.924 52.947 52.037 -0.023 0.000 0.652 18 A CB -0.198 18.802 19.000 -0.001 0.000 0.808 18 A HN 0.320 nan 8.150 nan 0.000 0.449 19 Q N -1.609 118.170 119.800 -0.034 0.000 2.364 19 Q HA 0.154 4.495 4.340 0.002 0.000 0.207 19 Q C 1.252 177.039 176.000 -0.354 0.000 0.970 19 Q CA 0.704 56.465 55.803 -0.070 0.000 0.888 19 Q CB -0.032 28.780 28.738 0.124 0.000 0.951 19 Q HN 0.876 nan 8.270 nan 0.000 0.469 20 G N -0.441 108.134 108.800 -0.376 0.000 2.192 20 G HA2 -0.199 3.763 3.960 0.002 0.000 0.193 20 G HA3 -0.199 3.763 3.960 0.002 0.000 0.193 20 G C -0.374 174.125 174.900 -0.668 0.000 0.999 20 G CA -0.625 44.157 45.100 -0.531 0.000 0.659 20 G HN 0.192 nan 8.290 nan 0.000 0.503 21 F N 1.248 121.184 119.950 -0.023 0.000 2.361 21 F HA 0.629 5.157 4.527 0.001 0.000 0.364 21 F C 1.127 176.917 175.800 -0.016 0.000 1.120 21 F CA -0.689 57.294 58.000 -0.029 0.000 1.102 21 F CB 1.802 40.771 39.000 -0.051 0.000 1.183 21 F HN -0.072 nan 8.300 nan 0.000 0.476 22 K N 1.321 121.787 120.400 0.110 0.000 2.447 22 K HA 0.346 4.668 4.320 0.002 0.000 0.205 22 K C 1.048 177.686 176.600 0.063 0.000 1.059 22 K CA 0.225 56.550 56.287 0.063 0.000 1.065 22 K CB 1.116 33.626 32.500 0.018 0.000 0.885 22 K HN 0.896 nan 8.250 nan 0.000 0.545 23 G N 1.311 110.162 108.800 0.085 0.000 2.159 23 G HA2 -0.252 3.710 3.960 0.002 0.000 0.227 23 G HA3 -0.252 3.710 3.960 0.002 0.000 0.227 23 G C 0.199 175.134 174.900 0.060 0.000 0.986 23 G CA -0.138 45.002 45.100 0.067 0.000 0.651 23 G HN 0.388 nan 8.290 nan 0.000 0.523 24 A N 0.139 122.996 122.820 0.061 0.000 2.540 24 A HA 0.542 4.864 4.320 0.002 0.000 0.239 24 A C 1.253 178.870 177.584 0.055 0.000 1.061 24 A CA 1.422 53.488 52.037 0.050 0.000 0.758 24 A CB -0.413 18.613 19.000 0.042 0.000 0.991 24 A HN 1.442 nan 8.150 nan 0.000 0.502 25 N N -0.938 117.793 118.700 0.052 0.000 2.782 25 N HA -0.151 4.590 4.740 0.002 0.000 0.251 25 N C -0.537 175.010 175.510 0.061 0.000 1.101 25 N CA 0.458 53.541 53.050 0.055 0.000 0.764 25 N CB -1.327 37.188 38.487 0.047 0.000 1.122 25 N HN 0.409 nan 8.380 nan 0.000 0.561 26 V N 1.060 121.015 119.914 0.067 0.000 2.472 26 V HA 0.257 4.378 4.120 0.002 0.000 0.290 26 V C 0.433 176.589 176.094 0.104 0.000 1.037 26 V CA -0.361 61.981 62.300 0.070 0.000 0.908 26 V CB 1.813 33.673 31.823 0.061 0.000 0.985 26 V HN 0.039 nan 8.190 nan 0.000 0.454 27 K N 3.581 124.052 120.400 0.119 0.000 2.234 27 K HA 0.668 4.989 4.320 0.002 0.000 0.277 27 K C -1.174 175.532 176.600 0.177 0.000 1.038 27 K CA -0.436 55.977 56.287 0.210 0.000 0.888 27 K CB 1.829 34.414 32.500 0.142 0.000 1.091 27 K HN 0.435 nan 8.250 nan 0.000 0.467 28 V N 1.974 122.033 119.914 0.242 0.000 2.540 28 V HA 0.555 4.676 4.120 0.002 0.000 0.302 28 V C -0.572 175.680 176.094 0.263 0.000 1.035 28 V CA -0.988 61.421 62.300 0.181 0.000 0.873 28 V CB 1.712 33.607 31.823 0.119 0.000 0.992 28 V HN 0.878 nan 8.190 nan 0.000 0.428 29 A N 4.118 127.065 122.820 0.213 0.000 2.318 29 A HA 0.825 5.147 4.320 0.002 0.000 0.324 29 A C -0.807 176.880 177.584 0.172 0.000 1.170 29 A CA -0.539 51.647 52.037 0.249 0.000 0.810 29 A CB 1.495 20.652 19.000 0.262 0.000 1.198 29 A HN 0.675 nan 8.150 nan 0.000 0.484 30 V N 4.009 124.012 119.914 0.148 0.000 2.328 30 V HA 0.246 4.367 4.120 0.002 0.000 0.278 30 V C -0.691 175.471 176.094 0.113 0.000 1.021 30 V CA -0.248 62.117 62.300 0.108 0.000 0.838 30 V CB 0.845 32.712 31.823 0.073 0.000 0.999 30 V HN 0.720 nan 8.190 nan 0.000 0.447 31 L N 5.937 127.233 121.223 0.122 0.000 2.261 31 L HA 0.605 4.947 4.340 0.002 0.000 0.289 31 L C 0.179 177.124 176.870 0.125 0.000 1.059 31 L CA 0.950 55.866 54.840 0.127 0.000 0.816 31 L CB 0.444 42.583 42.059 0.135 0.000 1.191 31 L HN 0.717 nan 8.230 nan 0.000 0.431 32 D N -0.156 120.314 120.400 0.117 0.000 3.805 32 D HA 0.078 4.720 4.640 0.002 0.000 0.358 32 D C 0.288 176.647 176.300 0.099 0.000 1.539 32 D CA 0.327 54.407 54.000 0.133 0.000 0.948 32 D CB 1.356 42.249 40.800 0.155 0.000 1.486 32 D HN 0.317 nan 8.370 nan 0.000 0.594 33 T N -0.558 114.057 114.554 0.102 0.000 3.272 33 T HA 0.515 4.867 4.350 0.002 0.000 0.250 33 T C 0.998 175.715 174.700 0.029 0.000 1.082 33 T CA 0.841 62.974 62.100 0.054 0.000 0.968 33 T CB -0.261 68.637 68.868 0.050 0.000 1.015 33 T HN 0.873 nan 8.240 nan 0.000 0.563 34 G N 0.807 109.630 108.800 0.039 0.000 2.655 34 G HA2 0.044 4.006 3.960 0.002 0.000 0.680 34 G HA3 0.044 4.006 3.960 0.002 0.000 0.680 34 G C -1.112 173.795 174.900 0.012 0.000 1.302 34 G CA -0.680 44.434 45.100 0.024 0.000 0.872 34 G HN 0.563 nan 8.290 nan 0.000 0.540 35 I N 0.101 120.673 120.570 0.003 0.000 2.619 35 I HA 0.327 4.498 4.170 0.002 0.000 0.292 35 I C 0.391 176.480 176.117 -0.046 0.000 1.100 35 I CA -0.662 60.626 61.300 -0.020 0.000 1.043 35 I CB 2.203 40.207 38.000 0.007 0.000 1.239 35 I HN 0.664 nan 8.210 nan 0.000 0.420 36 Q N 4.833 124.595 119.800 -0.063 0.000 2.381 36 Q HA 0.212 4.554 4.340 0.002 0.000 0.243 36 Q C 0.703 176.689 176.000 -0.024 0.000 1.154 36 Q CA -0.056 55.715 55.803 -0.054 0.000 0.899 36 Q CB 1.122 29.835 28.738 -0.041 0.000 1.396 36 Q HN 0.914 nan 8.270 nan 0.000 0.485 37 A N 2.937 125.733 122.820 -0.040 0.000 2.015 37 A HA -0.142 4.179 4.320 0.002 0.000 0.219 37 A C 1.904 179.486 177.584 -0.003 0.000 1.163 37 A CA 1.528 53.554 52.037 -0.017 0.000 0.646 37 A CB -0.181 18.802 19.000 -0.028 0.000 0.806 37 A HN 0.796 nan 8.150 nan 0.000 0.448 38 S N -0.837 114.853 115.700 -0.016 0.000 2.607 38 S HA -0.053 4.418 4.470 0.002 0.000 0.224 38 S C 0.806 175.410 174.600 0.007 0.000 0.969 38 S CA -0.096 58.094 58.200 -0.016 0.000 0.927 38 S CB -0.646 62.527 63.200 -0.044 0.000 0.772 38 S HN 0.608 nan 8.310 nan 0.000 0.533 39 H N 4.505 123.534 119.070 -0.070 0.000 3.004 39 H HA 0.120 4.678 4.556 0.002 0.000 0.316 39 H C -1.382 173.918 175.328 -0.046 0.000 1.014 39 H CA -1.162 54.839 56.048 -0.077 0.000 1.454 39 H CB 1.204 30.899 29.762 -0.112 0.000 1.472 39 H HN 0.141 nan 8.280 nan 0.000 0.571 40 P HA -0.141 nan 4.420 nan 0.000 0.219 40 P C 0.665 178.076 177.300 0.184 0.000 1.146 40 P CA 1.015 64.173 63.100 0.097 0.000 0.808 40 P CB 0.499 32.210 31.700 0.019 0.000 0.779 41 D N -0.714 119.904 120.400 0.364 0.000 2.325 41 D HA 0.200 4.841 4.640 0.002 0.000 0.225 41 D C 0.227 176.551 176.300 0.040 0.000 1.096 41 D CA 0.090 54.199 54.000 0.181 0.000 0.844 41 D CB -0.285 40.654 40.800 0.232 0.000 0.925 41 D HN 0.156 nan 8.370 nan 0.000 0.513 42 L N 0.430 121.673 121.223 0.034 0.000 2.381 42 L HA 0.415 4.756 4.340 0.002 0.000 0.268 42 L C -0.277 176.590 176.870 -0.006 0.000 0.997 42 L CA -0.770 54.051 54.840 -0.031 0.000 0.818 42 L CB 2.325 44.336 42.059 -0.080 0.000 1.310 42 L HN -0.184 nan 8.230 nan 0.000 0.416 43 N N 2.153 120.839 118.700 -0.023 0.000 2.524 43 N HA 0.354 5.096 4.740 0.002 0.000 0.261 43 N C -1.678 173.802 175.510 -0.050 0.000 0.998 43 N CA -0.342 52.693 53.050 -0.025 0.000 0.915 43 N CB 2.040 40.513 38.487 -0.024 0.000 1.187 43 N HN 0.238 nan 8.380 nan 0.000 0.507 44 V N 4.419 124.309 119.914 -0.040 0.000 2.350 44 V HA 0.091 4.212 4.120 0.002 0.000 0.276 44 V C 1.466 177.498 176.094 -0.103 0.000 1.028 44 V CA -0.442 61.823 62.300 -0.059 0.000 0.860 44 V CB 1.244 33.088 31.823 0.034 0.000 0.990 44 V HN 0.632 nan 8.190 nan 0.000 0.453 45 V N 2.640 122.393 119.914 -0.269 0.000 3.406 45 V HA 0.645 4.766 4.120 0.002 0.000 0.263 45 V C 0.792 176.737 176.094 -0.249 0.000 1.172 45 V CA 1.210 63.354 62.300 -0.261 0.000 1.140 45 V CB -0.460 31.165 31.823 -0.331 0.000 0.784 45 V HN 0.963 nan 8.190 nan 0.000 0.467 46 G N -1.978 106.637 108.800 -0.308 0.000 2.325 46 G HA2 0.646 4.607 3.960 0.002 0.000 0.295 46 G HA3 0.646 4.607 3.960 0.002 0.000 0.295 46 G C -0.401 174.211 174.900 -0.480 0.000 1.274 46 G CA 0.089 45.063 45.100 -0.210 0.000 0.857 46 G HN 1.406 nan 8.290 nan 0.000 0.499 47 G N -1.869 106.510 108.800 -0.702 0.000 2.351 47 G HA2 0.747 4.708 3.960 0.002 0.000 0.279 47 G HA3 0.747 4.708 3.960 0.002 0.000 0.279 47 G C -0.966 173.237 174.900 -1.161 0.000 1.297 47 G CA 1.039 45.585 45.100 -0.925 0.000 0.886 47 G HN 2.479 nan 8.290 nan 0.000 0.493 48 A N -1.278 120.912 122.820 -1.050 0.000 2.604 48 A HA 0.925 5.246 4.320 0.002 0.000 0.295 48 A C -0.622 176.535 177.584 -0.712 0.000 1.067 48 A CA 0.542 52.009 52.037 -0.950 0.000 0.683 48 A CB 1.391 19.406 19.000 -1.643 0.000 1.281 48 A HN 2.096 nan 8.150 nan 0.000 0.407 49 S N -0.147 115.133 115.700 -0.699 0.000 2.473 49 S HA 0.753 5.224 4.470 0.002 0.000 0.307 49 S C -1.242 172.870 174.600 -0.813 0.000 1.094 49 S CA -0.316 57.572 58.200 -0.520 0.000 1.070 49 S CB 0.221 63.280 63.200 -0.234 0.000 1.019 49 S HN 0.650 nan 8.310 nan 0.000 0.480 50 F N 3.578 123.500 119.950 -0.047 0.000 2.881 50 F HA 0.405 4.933 4.527 0.002 0.000 0.343 50 F C -0.310 175.485 175.800 -0.010 0.000 1.233 50 F CA -0.371 57.616 58.000 -0.021 0.000 1.262 50 F CB 1.030 40.026 39.000 -0.007 0.000 0.980 50 F HN 0.260 nan 8.300 nan 0.000 0.506 51 V N 1.063 120.999 119.914 0.035 0.000 2.443 51 V HA 0.682 4.804 4.120 0.002 0.000 0.293 51 V C 0.168 176.258 176.094 -0.007 0.000 1.021 51 V CA -1.312 61.004 62.300 0.026 0.000 0.848 51 V CB 1.325 33.154 31.823 0.009 0.000 0.998 51 V HN 0.254 nan 8.190 nan 0.000 0.424 52 A N 3.566 126.390 122.820 0.008 0.000 2.450 52 A HA 0.624 4.945 4.320 0.002 0.000 0.255 52 A C 1.414 178.989 177.584 -0.015 0.000 1.096 52 A CA 0.786 52.821 52.037 -0.003 0.000 0.778 52 A CB 0.008 19.013 19.000 0.009 0.000 1.031 52 A HN 2.099 nan 8.150 nan 0.000 0.494 53 G N 1.687 110.472 108.800 -0.025 0.000 2.254 53 G HA2 -0.163 3.799 3.960 0.002 0.000 0.225 53 G HA3 -0.163 3.799 3.960 0.002 0.000 0.225 53 G C 0.016 174.891 174.900 -0.043 0.000 1.003 53 G CA 0.336 45.418 45.100 -0.030 0.000 0.622 53 G HN 0.801 nan 8.290 nan 0.000 0.507 54 E N 0.471 120.641 120.200 -0.050 0.000 2.227 54 E HA 0.691 5.043 4.350 0.002 0.000 0.268 54 E C 0.327 176.875 176.600 -0.087 0.000 0.907 54 E CA -0.189 56.171 56.400 -0.066 0.000 0.786 54 E CB 2.044 31.709 29.700 -0.057 0.000 1.191 54 E HN 0.566 nan 8.360 nan 0.000 0.411 58 N N 1.577 119.818 118.700 -0.766 0.000 2.346 58 N HA 0.264 5.006 4.740 0.002 0.000 0.225 58 N C -0.561 174.791 175.510 -0.263 0.000 1.144 58 N CA 0.601 53.322 53.050 -0.549 0.000 0.837 58 N CB 0.482 38.539 38.487 -0.717 0.000 1.069 58 N HN 0.335 nan 8.380 nan 0.000 0.487 59 T N 0.084 114.525 114.554 -0.188 0.000 2.909 59 T HA 0.247 4.598 4.350 0.002 0.000 0.299 59 T C -2.004 172.640 174.700 -0.094 0.000 1.073 59 T CA -0.627 61.395 62.100 -0.130 0.000 0.999 59 T CB 2.085 70.873 68.868 -0.133 0.000 1.098 59 T HN 0.143 nan 8.240 nan 0.000 0.477 60 D N 1.120 121.467 120.400 -0.089 0.000 2.402 60 D HA 0.403 5.044 4.640 0.002 0.000 0.252 60 D C 1.113 177.358 176.300 -0.092 0.000 1.294 60 D CA -0.488 53.464 54.000 -0.080 0.000 0.948 60 D CB 0.775 41.519 40.800 -0.093 0.000 1.202 60 D HN 0.638 nan 8.370 nan 0.000 0.561 61 G N 2.974 111.733 108.800 -0.069 0.000 2.598 61 G HA2 -0.204 3.758 3.960 0.002 0.000 0.215 61 G HA3 -0.204 3.758 3.960 0.002 0.000 0.215 61 G C 1.123 175.986 174.900 -0.061 0.000 1.131 61 G CA 0.067 45.129 45.100 -0.063 0.000 0.785 61 G HN 0.508 nan 8.290 nan 0.000 0.539 62 N N -0.336 118.327 118.700 -0.062 0.000 2.499 62 N HA 0.133 4.874 4.740 0.002 0.000 0.182 62 N C 1.802 177.258 175.510 -0.090 0.000 1.034 62 N CA 1.581 54.607 53.050 -0.039 0.000 0.882 62 N CB 0.576 39.062 38.487 -0.003 0.000 1.125 62 N HN 0.300 nan 8.380 nan 0.000 0.436 63 G N 0.701 109.386 108.800 -0.192 0.000 2.424 63 G HA2 -0.277 3.685 3.960 0.002 0.000 0.207 63 G HA3 -0.277 3.685 3.960 0.002 0.000 0.207 63 G C 0.968 175.798 174.900 -0.117 0.000 1.061 63 G CA 0.444 45.262 45.100 -0.470 0.000 0.657 63 G HN 0.518 nan 8.290 nan 0.000 0.508 64 H N 1.663 120.726 119.070 -0.012 0.000 2.321 64 H HA -0.153 4.404 4.556 0.003 0.000 0.295 64 H C 2.733 178.097 175.328 0.059 0.000 1.102 64 H CA 3.055 59.138 56.048 0.058 0.000 1.266 64 H CB -0.667 29.114 29.762 0.031 0.000 1.363 64 H HN 0.525 nan 8.280 nan 0.000 0.492 65 G N -0.773 108.090 108.800 0.106 0.000 2.418 65 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 65 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 65 G C 1.819 176.711 174.900 -0.015 0.000 1.158 65 G CA 1.275 46.404 45.100 0.048 0.000 0.771 65 G HN 0.428 nan 8.290 nan 0.000 0.545 66 T N -0.334 114.190 114.554 -0.050 0.000 2.788 66 T HA -0.106 4.245 4.350 0.002 0.000 0.268 66 T C 2.010 176.665 174.700 -0.076 0.000 1.044 66 T CA 1.210 63.252 62.100 -0.097 0.000 1.139 66 T CB -0.344 68.429 68.868 -0.158 0.000 0.867 66 T HN 0.386 nan 8.240 nan 0.000 0.454 67 H N 0.621 119.637 119.070 -0.090 0.000 2.326 67 H HA -0.014 4.543 4.556 0.002 0.000 0.301 67 H C 2.286 177.546 175.328 -0.113 0.000 1.081 67 H CA 1.410 57.427 56.048 -0.052 0.000 1.334 67 H CB -0.296 29.492 29.762 0.043 0.000 1.385 67 H HN 0.150 nan 8.280 nan 0.000 0.504 68 V N 1.319 121.233 119.914 0.001 0.000 2.343 68 V HA -0.264 3.858 4.120 0.002 0.000 0.247 68 V C 3.023 179.068 176.094 -0.082 0.000 1.051 68 V CA 1.584 63.852 62.300 -0.054 0.000 1.036 68 V CB -1.164 30.608 31.823 -0.084 0.000 0.654 68 V HN 0.550 nan 8.190 nan 0.000 0.451 69 A N 0.526 123.301 122.820 -0.076 0.000 1.902 69 A HA -0.100 4.222 4.320 0.002 0.000 0.217 69 A C 2.429 179.937 177.584 -0.127 0.000 1.181 69 A CA 1.906 53.896 52.037 -0.079 0.000 0.623 69 A CB -1.222 17.738 19.000 -0.066 0.000 0.818 69 A HN 0.536 nan 8.150 nan 0.000 0.443 70 G N -1.203 107.486 108.800 -0.186 0.000 2.450 70 G HA2 -0.155 3.807 3.960 0.002 0.000 0.220 70 G HA3 -0.155 3.807 3.960 0.002 0.000 0.220 70 G C 1.520 176.290 174.900 -0.217 0.000 1.130 70 G CA 1.636 46.602 45.100 -0.223 0.000 0.760 70 G HN 0.442 nan 8.290 nan 0.000 0.557 71 T N 0.547 114.952 114.554 -0.250 0.000 2.857 71 T HA -0.046 4.306 4.350 0.002 0.000 0.266 71 T C 2.557 177.110 174.700 -0.244 0.000 1.048 71 T CA 1.099 63.021 62.100 -0.297 0.000 1.139 71 T CB -0.057 68.584 68.868 -0.378 0.000 0.874 71 T HN 0.098 nan 8.240 nan 0.000 0.455 72 V N 0.854 120.671 119.914 -0.163 0.000 2.302 72 V HA 0.151 4.272 4.120 0.002 0.000 0.243 72 V C 2.048 178.098 176.094 -0.074 0.000 1.036 72 V CA 1.571 63.812 62.300 -0.098 0.000 1.020 72 V CB -0.484 31.312 31.823 -0.045 0.000 0.657 72 V HN 0.498 nan 8.190 nan 0.000 0.453 73 A N -0.864 121.910 122.820 -0.076 0.000 2.568 73 A HA 0.728 5.049 4.320 0.002 0.000 0.287 73 A C 0.672 178.219 177.584 -0.063 0.000 0.967 73 A CA 0.332 52.337 52.037 -0.054 0.000 1.004 73 A CB -0.159 18.819 19.000 -0.037 0.000 1.233 73 A HN 0.449 nan 8.150 nan 0.000 0.513 74 A N 0.590 123.360 122.820 -0.083 0.000 2.511 74 A HA 0.493 4.815 4.320 0.002 0.000 0.242 74 A C 0.397 177.961 177.584 -0.033 0.000 1.069 74 A CA 0.029 52.024 52.037 -0.070 0.000 0.763 74 A CB -0.250 18.701 19.000 -0.081 0.000 1.001 74 A HN 0.604 nan 8.150 nan 0.000 0.498 75 L N 1.719 122.934 121.223 -0.015 0.000 2.485 75 L HA 0.044 4.386 4.340 0.002 0.000 0.275 75 L C 0.478 177.350 176.870 0.003 0.000 1.207 75 L CA -0.183 54.656 54.840 -0.002 0.000 0.855 75 L CB 0.196 42.261 42.059 0.010 0.000 1.114 75 L HN 0.671 nan 8.230 nan 0.000 0.485 76 D N 3.131 123.531 120.400 0.000 0.000 2.374 76 D HA 0.183 4.824 4.640 0.002 0.000 0.240 76 D C -0.347 175.956 176.300 0.004 0.000 1.229 76 D CA -0.046 53.955 54.000 0.001 0.000 0.895 76 D CB 0.203 41.001 40.800 -0.003 0.000 1.046 76 D HN 0.654 nan 8.370 nan 0.000 0.498 77 N N 0.276 118.981 118.700 0.008 0.000 3.667 77 N HA 0.175 4.916 4.740 0.002 0.000 0.347 77 N C -0.265 175.251 175.510 0.009 0.000 1.550 77 N CA -0.374 52.682 53.050 0.010 0.000 0.731 77 N CB -0.063 38.435 38.487 0.018 0.000 2.741 77 N HN 0.017 nan 8.380 nan 0.000 0.555 78 T N -3.192 111.369 114.554 0.011 0.000 3.266 78 T HA 0.469 4.821 4.350 0.002 0.000 0.278 78 T C -0.597 174.108 174.700 0.008 0.000 1.010 78 T CA -0.194 61.911 62.100 0.007 0.000 0.909 78 T CB -0.967 67.904 68.868 0.006 0.000 1.122 78 T HN 0.487 nan 8.240 nan 0.000 0.536 79 T N 0.593 115.157 114.554 0.016 0.000 2.907 79 T HA 0.667 5.018 4.350 0.002 0.000 0.292 79 T C 1.214 175.918 174.700 0.005 0.000 1.043 79 T CA 0.051 62.167 62.100 0.028 0.000 1.003 79 T CB 1.369 70.281 68.868 0.074 0.000 1.084 79 T HN 0.422 nan 8.240 nan 0.000 0.483 80 G N 1.677 110.431 108.800 -0.076 0.000 2.700 80 G HA2 -0.283 3.678 3.960 0.002 0.000 0.350 80 G HA3 -0.283 3.678 3.960 0.002 0.000 0.350 80 G C 0.458 175.236 174.900 -0.203 0.000 1.250 80 G CA 1.314 46.208 45.100 -0.344 0.000 0.978 80 G HN 1.525 nan 8.290 nan 0.000 0.551 81 V N -2.505 117.372 119.914 -0.061 0.000 3.240 81 V HA 0.899 5.020 4.120 0.002 0.000 0.306 81 V C -0.116 175.972 176.094 -0.010 0.000 1.227 81 V CA -0.399 61.883 62.300 -0.031 0.000 1.047 81 V CB 1.653 33.440 31.823 -0.061 0.000 1.203 81 V HN 1.443 nan 8.190 nan 0.000 0.471 82 L N 1.075 122.290 121.223 -0.013 0.000 2.385 82 L HA 0.932 5.274 4.340 0.002 0.000 0.273 82 L C 0.262 177.109 176.870 -0.038 0.000 0.990 82 L CA 0.298 55.129 54.840 -0.015 0.000 0.821 82 L CB 1.152 43.211 42.059 0.000 0.000 1.279 82 L HN 1.102 nan 8.230 nan 0.000 0.412 83 G N 2.887 111.658 108.800 -0.048 0.000 2.547 83 G HA2 0.441 4.403 3.960 0.002 0.000 0.291 83 G HA3 0.441 4.403 3.960 0.002 0.000 0.291 83 G C 0.624 175.495 174.900 -0.048 0.000 1.211 83 G CA -0.205 44.851 45.100 -0.073 0.000 0.950 83 G HN 0.556 nan 8.290 nan 0.000 0.504 84 V N 0.428 120.303 119.914 -0.064 0.000 2.427 84 V HA 0.094 4.216 4.120 0.002 0.000 0.248 84 V C 1.868 177.964 176.094 0.003 0.000 1.051 84 V CA 2.110 64.399 62.300 -0.019 0.000 1.048 84 V CB -0.389 31.424 31.823 -0.016 0.000 0.666 84 V HN 0.842 nan 8.190 nan 0.000 0.456 85 A N 0.254 123.072 122.820 -0.004 0.000 3.159 85 A HA 0.517 4.838 4.320 0.002 0.000 0.330 85 A C -1.451 176.135 177.584 0.005 0.000 1.032 85 A CA -0.855 51.190 52.037 0.014 0.000 0.841 85 A CB 0.347 19.361 19.000 0.024 0.000 1.093 85 A HN 0.297 nan 8.150 nan 0.000 0.478 86 P HA -0.064 nan 4.420 nan 0.000 0.231 86 P C 0.772 178.071 177.300 -0.002 0.000 1.158 86 P CA 1.122 64.218 63.100 -0.007 0.000 0.763 86 P CB 0.375 32.071 31.700 -0.008 0.000 0.805 87 S N -0.557 115.148 115.700 0.009 0.000 2.554 87 S HA 0.112 4.583 4.470 0.002 0.000 0.226 87 S C 0.999 175.610 174.600 0.017 0.000 0.980 87 S CA -0.431 57.776 58.200 0.011 0.000 0.939 87 S CB -0.286 62.923 63.200 0.015 0.000 0.832 87 S HN 0.074 nan 8.310 nan 0.000 0.486 88 V N 0.718 120.644 119.914 0.021 0.000 3.332 88 V HA 0.318 4.440 4.120 0.002 0.000 0.305 88 V C 0.204 176.310 176.094 0.021 0.000 1.114 88 V CA -0.463 61.858 62.300 0.035 0.000 1.194 88 V CB 0.455 32.306 31.823 0.046 0.000 1.027 88 V HN 0.165 nan 8.190 nan 0.000 0.492 89 S N 3.781 119.508 115.700 0.047 0.000 2.439 89 S HA 0.545 5.016 4.470 0.002 0.000 0.282 89 S C -0.419 174.166 174.600 -0.026 0.000 1.170 89 S CA -0.311 57.885 58.200 -0.006 0.000 1.054 89 S CB 0.622 63.872 63.200 0.082 0.000 0.956 89 S HN 0.794 nan 8.310 nan 0.000 0.490 90 L N 5.072 126.197 121.223 -0.163 0.000 2.289 90 L HA 0.575 4.916 4.340 0.002 0.000 0.285 90 L C -1.591 175.111 176.870 -0.281 0.000 1.049 90 L CA -0.283 54.496 54.840 -0.101 0.000 0.804 90 L CB 0.316 42.337 42.059 -0.064 0.000 1.195 90 L HN 0.550 nan 8.230 nan 0.000 0.428 91 Y N 3.625 123.954 120.300 0.049 0.000 2.391 91 Y HA 0.719 5.271 4.550 0.002 0.000 0.341 91 Y C 0.131 176.027 175.900 -0.007 0.000 0.965 91 Y CA -0.766 57.352 58.100 0.030 0.000 1.067 91 Y CB 2.032 40.583 38.460 0.152 0.000 1.199 91 Y HN 0.724 nan 8.280 nan 0.000 0.450 92 A N 3.055 125.893 122.820 0.030 0.000 2.260 92 A HA 0.707 5.029 4.320 0.002 0.000 0.314 92 A C -1.190 176.346 177.584 -0.081 0.000 1.257 92 A CA -0.596 51.465 52.037 0.041 0.000 0.871 92 A CB 0.184 19.285 19.000 0.169 0.000 1.166 92 A HN 0.523 nan 8.150 nan 0.000 0.522 93 V N 3.771 123.669 119.914 -0.026 0.000 2.326 93 V HA 0.269 4.390 4.120 0.002 0.000 0.281 93 V C 0.269 176.379 176.094 0.027 0.000 1.015 93 V CA -0.626 61.625 62.300 -0.082 0.000 0.823 93 V CB 1.123 32.961 31.823 0.024 0.000 1.009 93 V HN 0.888 nan 8.190 nan 0.000 0.436 94 K N 3.780 124.173 120.400 -0.012 0.000 2.273 94 K HA 0.355 4.677 4.320 0.002 0.000 0.287 94 K C 0.596 177.250 176.600 0.090 0.000 1.089 94 K CA -0.141 56.163 56.287 0.028 0.000 0.909 94 K CB 1.006 33.499 32.500 -0.011 0.000 1.123 94 K HN 0.665 nan 8.250 nan 0.000 0.473 95 V N 2.393 122.380 119.914 0.121 0.000 3.502 95 V HA 0.319 4.440 4.120 0.002 0.000 0.288 95 V C -0.092 176.057 176.094 0.093 0.000 1.461 95 V CA -0.342 62.049 62.300 0.151 0.000 1.029 95 V CB -0.159 31.759 31.823 0.158 0.000 0.843 95 V HN 0.454 nan 8.190 nan 0.000 0.438 96 L N 2.439 123.699 121.223 0.062 0.000 2.354 96 L HA 0.615 4.957 4.340 0.002 0.000 0.269 96 L C -0.231 176.648 176.870 0.014 0.000 1.005 96 L CA -0.771 54.088 54.840 0.030 0.000 0.819 96 L CB 2.063 44.130 42.059 0.015 0.000 1.311 96 L HN 0.354 nan 8.230 nan 0.000 0.423 97 N N -0.504 118.195 118.700 -0.001 0.000 2.418 97 N HA 0.159 4.901 4.740 0.002 0.000 0.283 97 N C 0.626 176.125 175.510 -0.018 0.000 1.267 97 N CA -0.632 52.411 53.050 -0.010 0.000 0.975 97 N CB 0.270 38.748 38.487 -0.014 0.000 1.167 97 N HN 0.482 nan 8.380 nan 0.000 0.581 98 S N -0.789 114.898 115.700 -0.022 0.000 2.423 98 S HA -0.163 4.308 4.470 0.002 0.000 0.238 98 S C 1.437 176.023 174.600 -0.023 0.000 1.028 98 S CA 1.584 59.769 58.200 -0.024 0.000 1.000 98 S CB -0.561 62.623 63.200 -0.026 0.000 0.797 98 S HN 0.654 nan 8.310 nan 0.000 0.487 99 S N -0.193 115.492 115.700 -0.026 0.000 2.527 99 S HA 0.349 4.820 4.470 0.002 0.000 0.222 99 S C 1.512 176.085 174.600 -0.045 0.000 0.985 99 S CA 0.498 58.680 58.200 -0.030 0.000 0.921 99 S CB 0.188 63.372 63.200 -0.027 0.000 0.772 99 S HN 0.784 nan 8.310 nan 0.000 0.529 100 G N 2.064 110.833 108.800 -0.052 0.000 2.132 100 G HA2 -0.224 3.738 3.960 0.002 0.000 0.228 100 G HA3 -0.224 3.738 3.960 0.002 0.000 0.228 100 G C 0.007 174.861 174.900 -0.077 0.000 1.000 100 G CA 0.142 45.188 45.100 -0.089 0.000 0.693 100 G HN 0.844 nan 8.290 nan 0.000 0.515 101 S N -0.946 114.725 115.700 -0.048 0.000 2.513 101 S HA 0.940 5.411 4.470 0.002 0.000 0.299 101 S C 0.096 174.681 174.600 -0.026 0.000 1.087 101 S CA 0.118 58.293 58.200 -0.042 0.000 1.012 101 S CB 2.910 66.084 63.200 -0.044 0.000 1.044 101 S HN 1.804 nan 8.310 nan 0.000 0.485 102 G N 0.795 109.581 108.800 -0.023 0.000 2.695 102 G HA2 0.664 4.625 3.960 0.002 0.000 0.290 102 G HA3 0.664 4.625 3.960 0.002 0.000 0.290 102 G C -0.720 174.156 174.900 -0.041 0.000 1.410 102 G CA -0.582 44.514 45.100 -0.007 0.000 0.844 102 G HN 1.195 nan 8.290 nan 0.000 0.478 103 S N -0.881 114.801 115.700 -0.032 0.000 2.672 103 S HA 0.400 4.871 4.470 0.002 0.000 0.276 103 S C 0.769 175.376 174.600 0.012 0.000 1.207 103 S CA -0.555 57.592 58.200 -0.088 0.000 1.002 103 S CB 1.007 64.174 63.200 -0.054 0.000 0.998 103 S HN 0.440 nan 8.310 nan 0.000 0.542 104 Y N 1.311 121.615 120.300 0.007 0.000 2.207 104 Y HA -0.099 4.452 4.550 0.002 0.000 0.287 104 Y C 3.007 178.905 175.900 -0.003 0.000 1.156 104 Y CA 1.165 59.269 58.100 0.007 0.000 1.182 104 Y CB -1.396 37.064 38.460 0.001 0.000 0.979 104 Y HN 0.676 nan 8.280 nan 0.000 0.521 105 S N -0.435 115.353 115.700 0.146 0.000 2.399 105 S HA -0.142 4.329 4.470 0.002 0.000 0.231 105 S C 2.407 177.013 174.600 0.011 0.000 1.022 105 S CA 1.052 59.289 58.200 0.062 0.000 0.983 105 S CB -0.812 62.414 63.200 0.042 0.000 0.803 105 S HN 0.629 nan 8.310 nan 0.000 0.480 106 G N 1.717 110.542 108.800 0.041 0.000 2.402 106 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 106 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 106 G C 1.330 176.241 174.900 0.017 0.000 1.162 106 G CA 0.540 45.667 45.100 0.046 0.000 0.777 106 G HN 0.481 nan 8.290 nan 0.000 0.539 107 I N 0.364 120.973 120.570 0.064 0.000 2.142 107 I HA -0.157 4.014 4.170 0.002 0.000 0.240 107 I C 2.783 178.905 176.117 0.009 0.000 1.078 107 I CA 0.558 61.902 61.300 0.073 0.000 1.343 107 I CB -0.428 37.652 38.000 0.134 0.000 1.046 107 I HN 0.004 nan 8.210 nan 0.000 0.405 108 V N 0.464 120.376 119.914 -0.004 0.000 2.332 108 V HA -0.291 3.831 4.120 0.002 0.000 0.248 108 V C 2.501 178.511 176.094 -0.139 0.000 1.055 108 V CA 2.278 64.550 62.300 -0.046 0.000 1.038 108 V CB -0.556 31.251 31.823 -0.028 0.000 0.651 108 V HN 0.398 nan 8.190 nan 0.000 0.450 109 S N 0.230 115.763 115.700 -0.278 0.000 2.423 109 S HA -0.063 4.409 4.470 0.002 0.000 0.231 109 S C 2.022 176.176 174.600 -0.745 0.000 1.014 109 S CA 1.032 58.893 58.200 -0.565 0.000 0.965 109 S CB -0.383 62.316 63.200 -0.835 0.000 0.785 109 S HN 0.702 nan 8.310 nan 0.000 0.495 110 G N 2.030 110.551 108.800 -0.466 0.000 2.404 110 G HA2 -0.114 3.848 3.960 0.002 0.000 0.215 110 G HA3 -0.114 3.848 3.960 0.002 0.000 0.215 110 G C 1.313 176.296 174.900 0.137 0.000 1.174 110 G CA 0.560 45.653 45.100 -0.012 0.000 0.780 110 G HN 0.481 nan 8.290 nan 0.000 0.537 111 I N 0.523 121.127 120.570 0.056 0.000 2.142 111 I HA -0.167 4.005 4.170 0.002 0.000 0.240 111 I C 2.788 178.936 176.117 0.051 0.000 1.078 111 I CA 1.396 62.736 61.300 0.067 0.000 1.343 111 I CB -0.372 37.646 38.000 0.031 0.000 1.046 111 I HN 0.244 nan 8.210 nan 0.000 0.405 112 E N -0.018 120.185 120.200 0.004 0.000 2.058 112 E HA -0.301 4.051 4.350 0.002 0.000 0.194 112 E C 1.933 178.546 176.600 0.022 0.000 0.997 112 E CA 1.832 58.225 56.400 -0.011 0.000 0.801 112 E CB -0.310 29.363 29.700 -0.046 0.000 0.746 112 E HN 0.561 nan 8.360 nan 0.000 0.450 113 W N 1.347 122.617 121.300 -0.051 0.000 2.342 113 W HA -0.243 4.418 4.660 0.002 0.000 0.297 113 W C 2.276 178.798 176.519 0.005 0.000 1.213 113 W CA 2.196 59.566 57.345 0.042 0.000 1.251 113 W CB -0.174 29.431 29.460 0.240 0.000 1.136 113 W HN 0.032 nan 8.180 nan 0.000 0.526 114 A N -0.528 122.366 122.820 0.123 0.000 1.898 114 A HA -0.107 4.214 4.320 0.002 0.000 0.214 114 A C 1.893 179.361 177.584 -0.192 0.000 1.183 114 A CA 2.072 54.085 52.037 -0.041 0.000 0.622 114 A CB -1.292 17.819 19.000 0.185 0.000 0.824 114 A HN 0.285 nan 8.150 nan 0.000 0.444 115 T N 0.197 114.686 114.554 -0.109 0.000 2.684 115 T HA -0.134 4.218 4.350 0.002 0.000 0.267 115 T C 1.918 176.509 174.700 -0.181 0.000 1.036 115 T CA 2.034 64.066 62.100 -0.114 0.000 1.148 115 T CB -0.666 68.164 68.868 -0.064 0.000 0.863 115 T HN 0.520 nan 8.240 nan 0.000 0.436 116 T N 2.067 116.486 114.554 -0.226 0.000 2.915 116 T HA -0.017 4.334 4.350 0.002 0.000 0.269 116 T C 1.549 176.020 174.700 -0.382 0.000 1.071 116 T CA 0.689 62.633 62.100 -0.259 0.000 1.132 116 T CB -0.141 68.592 68.868 -0.225 0.000 0.878 116 T HN 0.354 nan 8.240 nan 0.000 0.479 117 N N 0.512 118.850 118.700 -0.603 0.000 2.251 117 N HA 0.182 4.923 4.740 0.002 0.000 0.217 117 N C 1.008 176.231 175.510 -0.478 0.000 1.124 117 N CA 0.283 52.935 53.050 -0.663 0.000 0.843 117 N CB 0.654 38.389 38.487 -1.253 0.000 1.024 117 N HN 0.488 nan 8.380 nan 0.000 0.501 118 G N 1.716 110.315 108.800 -0.337 0.000 2.246 118 G HA2 -0.254 3.708 3.960 0.002 0.000 0.273 118 G HA3 -0.254 3.708 3.960 0.002 0.000 0.273 118 G C 0.302 175.085 174.900 -0.195 0.000 1.055 118 G CA -0.076 44.893 45.100 -0.219 0.000 0.851 118 G HN 0.125 nan 8.290 nan 0.000 0.500 119 M N 0.201 119.672 119.600 -0.214 0.000 2.248 119 M HA 0.162 4.643 4.480 0.002 0.000 0.337 119 M C 1.226 177.497 176.300 -0.050 0.000 1.121 119 M CA 0.150 55.370 55.300 -0.133 0.000 1.155 119 M CB 0.186 32.731 32.600 -0.091 0.000 1.514 119 M HN 0.179 nan 8.290 nan 0.000 0.452 120 D N 0.996 121.394 120.400 -0.004 0.000 2.213 120 D HA 0.079 4.721 4.640 0.002 0.000 0.205 120 D C 0.029 176.353 176.300 0.040 0.000 0.961 120 D CA 1.078 55.088 54.000 0.017 0.000 0.853 120 D CB 0.703 41.522 40.800 0.031 0.000 0.967 120 D HN 0.278 nan 8.370 nan 0.000 0.496 121 V N 1.296 121.243 119.914 0.055 0.000 2.888 121 V HA 0.396 4.517 4.120 0.002 0.000 0.309 121 V C -0.489 175.653 176.094 0.081 0.000 1.114 121 V CA -0.720 61.622 62.300 0.070 0.000 0.940 121 V CB 3.026 34.892 31.823 0.071 0.000 1.021 121 V HN -0.109 nan 8.190 nan 0.000 0.426 122 I N 3.710 124.330 120.570 0.083 0.000 2.509 122 I HA 0.457 4.628 4.170 0.002 0.000 0.293 122 I C -0.464 175.705 176.117 0.087 0.000 1.020 122 I CA -0.410 60.946 61.300 0.094 0.000 1.088 122 I CB 1.973 40.029 38.000 0.093 0.000 1.267 122 I HN 0.645 nan 8.210 nan 0.000 0.430 123 N N 7.664 126.420 118.700 0.093 0.000 2.372 123 N HA 0.511 5.252 4.740 0.002 0.000 0.285 123 N C -1.516 174.050 175.510 0.093 0.000 1.008 123 N CA -0.522 52.578 53.050 0.082 0.000 0.880 123 N CB 1.565 40.095 38.487 0.071 0.000 1.239 123 N HN 0.562 nan 8.380 nan 0.000 0.484 124 M N 2.486 122.141 119.600 0.090 0.000 2.016 124 M HA 0.165 4.646 4.480 0.002 0.000 0.315 124 M C -0.140 176.225 176.300 0.109 0.000 0.930 124 M CA -0.420 54.942 55.300 0.103 0.000 0.899 124 M CB 1.377 34.037 32.600 0.100 0.000 1.401 124 M HN 0.308 nan 8.290 nan 0.000 0.386 125 S N 4.339 120.121 115.700 0.136 0.000 3.811 125 S HA 0.390 4.862 4.470 0.002 0.000 0.205 125 S C -0.485 174.247 174.600 0.219 0.000 1.445 125 S CA -0.376 57.928 58.200 0.174 0.000 1.097 125 S CB -1.035 62.266 63.200 0.168 0.000 1.350 125 S HN 0.534 nan 8.310 nan 0.000 0.471 126 L N -2.623 118.682 121.223 0.137 0.000 2.622 126 L HA 1.023 5.365 4.340 0.002 0.000 0.258 126 L C -0.546 176.376 176.870 0.086 0.000 0.996 126 L CA -0.896 54.002 54.840 0.098 0.000 0.858 126 L CB 1.089 43.203 42.059 0.091 0.000 1.449 126 L HN 0.024 nan 8.230 nan 0.000 0.411 127 G N -0.805 108.042 108.800 0.080 0.000 2.734 127 G HA2 0.637 4.598 3.960 0.002 0.000 0.293 127 G HA3 0.637 4.598 3.960 0.002 0.000 0.293 127 G C -0.886 174.084 174.900 0.117 0.000 1.422 127 G CA -0.049 45.103 45.100 0.087 0.000 1.177 127 G HN 0.949 nan 8.290 nan 0.000 0.565 128 G N -0.318 108.593 108.800 0.185 0.000 2.488 128 G HA2 0.640 4.602 3.960 0.002 0.000 0.318 128 G HA3 0.640 4.602 3.960 0.002 0.000 0.318 128 G C 0.991 176.027 174.900 0.226 0.000 1.188 128 G CA 0.376 45.620 45.100 0.241 0.000 0.944 128 G HN 1.299 nan 8.290 nan 0.000 0.495 129 A N -0.389 122.550 122.820 0.199 0.000 2.021 129 A HA 0.436 4.757 4.320 0.002 0.000 0.216 129 A C 1.396 179.080 177.584 0.165 0.000 1.163 129 A CA 0.950 53.090 52.037 0.170 0.000 0.676 129 A CB -0.039 19.023 19.000 0.104 0.000 0.818 129 A HN 0.505 nan 8.150 nan 0.000 0.453 130 S N -1.718 114.037 115.700 0.092 0.000 2.600 130 S HA 0.622 5.093 4.470 0.002 0.000 0.300 130 S C 0.548 174.784 174.600 -0.607 0.000 1.087 130 S CA -0.339 57.722 58.200 -0.231 0.000 0.965 130 S CB 1.685 64.868 63.200 -0.029 0.000 1.089 130 S HN 0.536 nan 8.310 nan 0.000 0.496 131 G N 0.652 108.766 108.800 -1.144 0.000 2.630 131 G HA2 0.628 4.590 3.960 0.002 0.000 0.223 131 G HA3 0.628 4.590 3.960 0.002 0.000 0.223 131 G C -0.488 174.051 174.900 -0.601 0.000 1.434 131 G CA -0.297 44.278 45.100 -0.874 0.000 1.057 131 G HN 0.994 nan 8.290 nan 0.000 0.570 132 S N -2.979 112.523 115.700 -0.330 0.000 2.583 132 S HA 0.324 4.795 4.470 0.002 0.000 0.294 132 S C 0.818 175.345 174.600 -0.121 0.000 1.121 132 S CA 0.399 58.454 58.200 -0.243 0.000 0.910 132 S CB 0.982 63.953 63.200 -0.382 0.000 1.102 132 S HN 0.517 nan 8.310 nan 0.000 0.451 133 T N 3.550 118.052 114.554 -0.087 0.000 2.653 133 T HA -0.134 4.217 4.350 0.002 0.000 0.268 133 T C 2.150 176.791 174.700 -0.099 0.000 1.035 133 T CA 2.222 64.275 62.100 -0.079 0.000 1.154 133 T CB -0.727 68.111 68.868 -0.050 0.000 0.862 133 T HN 1.008 nan 8.240 nan 0.000 0.441 134 A N 0.688 123.462 122.820 -0.078 0.000 2.014 134 A HA 0.114 4.435 4.320 0.002 0.000 0.218 134 A C 2.263 179.791 177.584 -0.093 0.000 1.163 134 A CA 1.339 53.333 52.037 -0.072 0.000 0.652 134 A CB -0.627 18.349 19.000 -0.041 0.000 0.808 134 A HN 0.522 nan 8.150 nan 0.000 0.449 135 M N -0.721 118.813 119.600 -0.109 0.000 2.156 135 M HA -0.097 4.385 4.480 0.002 0.000 0.264 135 M C 2.151 178.323 176.300 -0.213 0.000 1.067 135 M CA 2.070 57.312 55.300 -0.097 0.000 1.131 135 M CB -0.155 32.404 32.600 -0.068 0.000 1.368 135 M HN 0.425 nan 8.290 nan 0.000 0.416 136 K N 0.021 120.179 120.400 -0.404 0.000 2.026 136 K HA -0.225 4.097 4.320 0.002 0.000 0.208 136 K C 1.869 178.231 176.600 -0.397 0.000 1.048 136 K CA 1.961 57.769 56.287 -0.798 0.000 0.929 136 K CB -0.143 31.950 32.500 -0.678 0.000 0.713 136 K HN 0.471 nan 8.250 nan 0.000 0.439 137 Q N -0.267 119.395 119.800 -0.230 0.000 2.096 137 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 137 Q C 2.128 178.062 176.000 -0.109 0.000 0.982 137 Q CA 1.718 57.438 55.803 -0.138 0.000 0.850 137 Q CB -0.197 28.485 28.738 -0.094 0.000 0.901 137 Q HN 0.459 nan 8.270 nan 0.000 0.422 138 A N 0.506 123.265 122.820 -0.102 0.000 1.902 138 A HA -0.153 4.169 4.320 0.002 0.000 0.217 138 A C 2.326 179.883 177.584 -0.044 0.000 1.181 138 A CA 1.723 53.723 52.037 -0.061 0.000 0.623 138 A CB -0.849 18.122 19.000 -0.048 0.000 0.818 138 A HN 0.333 nan 8.150 nan 0.000 0.443 139 V N -1.934 117.940 119.914 -0.066 0.000 2.453 139 V HA -0.151 3.971 4.120 0.002 0.000 0.247 139 V C 1.743 177.841 176.094 0.006 0.000 1.048 139 V CA 2.146 64.435 62.300 -0.018 0.000 1.049 139 V CB -0.989 30.832 31.823 -0.003 0.000 0.672 139 V HN 0.343 nan 8.190 nan 0.000 0.457 140 D N 0.831 121.205 120.400 -0.044 0.000 2.144 140 D HA -0.153 4.488 4.640 0.002 0.000 0.199 140 D C 2.182 178.510 176.300 0.048 0.000 0.984 140 D CA 1.412 55.422 54.000 0.016 0.000 0.834 140 D CB -0.483 40.289 40.800 -0.045 0.000 0.955 140 D HN 0.533 nan 8.370 nan 0.000 0.465 141 N N 0.296 118.998 118.700 0.003 0.000 2.142 141 N HA -0.115 4.627 4.740 0.002 0.000 0.186 141 N C 1.693 177.209 175.510 0.011 0.000 1.023 141 N CA 1.187 54.234 53.050 -0.005 0.000 0.852 141 N CB 0.154 38.625 38.487 -0.026 0.000 0.998 141 N HN 0.070 nan 8.380 nan 0.000 0.424 142 A N 0.136 122.977 122.820 0.036 0.000 1.877 142 A HA -0.185 4.137 4.320 0.002 0.000 0.216 142 A C 2.081 179.724 177.584 0.098 0.000 1.186 142 A CA 1.069 53.136 52.037 0.050 0.000 0.620 142 A CB -1.024 18.015 19.000 0.064 0.000 0.822 142 A HN 0.513 nan 8.150 nan 0.000 0.443 143 Y N 0.508 120.796 120.300 -0.020 0.000 2.314 143 Y HA 0.087 4.639 4.550 0.002 0.000 0.293 143 Y C 2.544 178.433 175.900 -0.018 0.000 1.129 143 Y CA 0.711 58.803 58.100 -0.013 0.000 1.201 143 Y CB -0.459 37.998 38.460 -0.006 0.000 0.999 143 Y HN 0.291 nan 8.280 nan 0.000 0.541 144 A N 0.042 122.828 122.820 -0.058 0.000 1.969 144 A HA -0.144 4.178 4.320 0.002 0.000 0.218 144 A C 2.123 179.630 177.584 -0.129 0.000 1.169 144 A CA 1.443 53.398 52.037 -0.137 0.000 0.635 144 A CB -0.536 18.432 19.000 -0.054 0.000 0.810 144 A HN 0.359 nan 8.150 nan 0.000 0.445 145 R N -0.702 119.749 120.500 -0.083 0.000 2.323 145 R HA 0.154 4.495 4.340 0.002 0.000 0.198 145 R C 1.040 177.288 176.300 -0.087 0.000 0.988 145 R CA 0.872 56.927 56.100 -0.076 0.000 1.041 145 R CB -0.554 29.712 30.300 -0.057 0.000 0.926 145 R HN 0.797 nan 8.270 nan 0.000 0.476 146 G N -0.755 107.972 108.800 -0.122 0.000 2.130 146 G HA2 -0.210 3.752 3.960 0.002 0.000 0.216 146 G HA3 -0.210 3.752 3.960 0.002 0.000 0.216 146 G C -0.415 174.465 174.900 -0.034 0.000 0.999 146 G CA 0.075 45.111 45.100 -0.106 0.000 0.686 146 G HN 0.162 nan 8.290 nan 0.000 0.515 147 V N 0.679 120.602 119.914 0.015 0.000 2.439 147 V HA 0.569 4.690 4.120 0.002 0.000 0.282 147 V C 0.928 177.117 176.094 0.157 0.000 1.039 147 V CA -0.880 61.458 62.300 0.064 0.000 0.913 147 V CB 1.876 33.731 31.823 0.054 0.000 0.983 147 V HN 0.247 nan 8.190 nan 0.000 0.460 148 V N 5.670 125.663 119.914 0.132 0.000 2.461 148 V HA 0.298 4.420 4.120 0.002 0.000 0.275 148 V C 0.026 176.190 176.094 0.115 0.000 1.047 148 V CA -0.238 62.157 62.300 0.160 0.000 0.955 148 V CB 1.424 33.314 31.823 0.112 0.000 0.988 148 V HN 0.629 nan 8.190 nan 0.000 0.471 149 V N 6.000 125.966 119.914 0.087 0.000 2.409 149 V HA 0.533 4.654 4.120 0.002 0.000 0.291 149 V C -0.233 175.871 176.094 0.017 0.000 1.020 149 V CA -0.522 61.807 62.300 0.049 0.000 0.848 149 V CB 1.751 33.594 31.823 0.033 0.000 0.990 149 V HN 0.597 nan 8.190 nan 0.000 0.430 150 V N 3.489 123.426 119.914 0.038 0.000 2.604 150 V HA 0.977 5.098 4.120 0.002 0.000 0.305 150 V C 0.138 176.257 176.094 0.041 0.000 1.043 150 V CA -0.327 61.993 62.300 0.033 0.000 0.888 150 V CB 1.739 33.590 31.823 0.047 0.000 0.995 150 V HN 1.081 nan 8.190 nan 0.000 0.429 151 A N 2.834 125.672 122.820 0.030 0.000 2.594 151 A HA 0.951 5.272 4.320 0.002 0.000 0.291 151 A C -0.295 177.308 177.584 0.032 0.000 1.105 151 A CA -0.319 51.742 52.037 0.040 0.000 0.694 151 A CB 1.566 20.587 19.000 0.035 0.000 1.291 151 A HN 1.551 nan 8.150 nan 0.000 0.410 152 A N 0.311 123.161 122.820 0.049 0.000 2.492 152 A HA 0.521 4.842 4.320 0.002 0.000 0.254 152 A C 1.343 178.934 177.584 0.013 0.000 1.091 152 A CA 0.430 52.499 52.037 0.053 0.000 0.768 152 A CB -0.143 18.909 19.000 0.086 0.000 1.028 152 A HN 2.182 nan 8.150 nan 0.000 0.498 153 A N 2.600 125.417 122.820 -0.005 0.000 1.972 153 A HA 0.424 4.746 4.320 0.002 0.000 0.219 153 A C 1.476 179.033 177.584 -0.045 0.000 1.169 153 A CA 1.709 53.713 52.037 -0.054 0.000 0.635 153 A CB -0.745 18.210 19.000 -0.075 0.000 0.810 153 A HN 2.794 nan 8.150 nan 0.000 0.446 154 G N -1.931 106.875 108.800 0.010 0.000 2.428 154 G HA2 0.086 4.048 3.960 0.002 0.000 0.681 154 G HA3 0.086 4.048 3.960 0.002 0.000 0.681 154 G C -0.904 174.042 174.900 0.076 0.000 1.340 154 G CA -0.277 44.840 45.100 0.028 0.000 0.915 154 G HN 0.196 nan 8.290 nan 0.000 0.645 155 N N 0.358 119.116 118.700 0.096 0.000 2.635 155 N HA 0.308 5.049 4.740 0.002 0.000 0.307 155 N C 0.970 176.555 175.510 0.125 0.000 1.433 155 N CA 0.207 53.362 53.050 0.175 0.000 0.973 155 N CB 1.182 39.738 38.487 0.115 0.000 1.304 155 N HN 0.366 nan 8.380 nan 0.000 0.507 156 S N -0.581 115.163 115.700 0.073 0.000 2.540 156 S HA 0.293 4.764 4.470 0.002 0.000 0.218 156 S C 1.128 175.758 174.600 0.049 0.000 0.977 156 S CA 0.035 58.266 58.200 0.050 0.000 0.918 156 S CB 0.347 63.559 63.200 0.020 0.000 0.806 156 S HN 0.675 nan 8.310 nan 0.000 0.496 157 G N 3.266 112.098 108.800 0.053 0.000 2.877 157 G HA2 -0.239 3.722 3.960 0.002 0.000 0.279 157 G HA3 -0.239 3.722 3.960 0.002 0.000 0.279 157 G C -0.587 174.328 174.900 0.025 0.000 1.431 157 G CA -0.410 44.713 45.100 0.038 0.000 0.883 157 G HN 0.539 nan 8.290 nan 0.000 0.547 158 N N -0.769 117.970 118.700 0.066 0.000 2.479 158 N HA 0.522 5.263 4.740 0.002 0.000 0.285 158 N C -0.583 174.999 175.510 0.121 0.000 1.075 158 N CA 0.145 53.273 53.050 0.130 0.000 0.967 158 N CB 1.917 40.613 38.487 0.348 0.000 1.137 158 N HN 0.915 nan 8.380 nan 0.000 0.472 159 S N 1.347 117.119 115.700 0.121 0.000 2.524 159 S HA 0.533 5.005 4.470 0.002 0.000 0.227 159 S C 0.710 175.373 174.600 0.106 0.000 1.304 159 S CA 0.251 58.508 58.200 0.096 0.000 1.185 159 S CB -0.817 62.423 63.200 0.065 0.000 1.104 159 S HN 1.087 nan 8.310 nan 0.000 0.475 160 G N 3.829 112.694 108.800 0.108 0.000 2.629 160 G HA2 -0.315 3.646 3.960 0.002 0.000 0.313 160 G HA3 -0.315 3.646 3.960 0.002 0.000 0.313 160 G C 0.622 175.569 174.900 0.078 0.000 1.217 160 G CA 0.597 45.744 45.100 0.079 0.000 0.994 160 G HN 1.752 nan 8.290 nan 0.000 0.549 161 S N -0.214 115.490 115.700 0.007 0.000 2.588 161 S HA 0.513 4.985 4.470 0.002 0.000 0.245 161 S C 0.363 175.027 174.600 0.108 0.000 1.021 161 S CA 0.817 58.958 58.200 -0.098 0.000 1.006 161 S CB 0.560 63.615 63.200 -0.241 0.000 0.830 161 S HN 0.872 nan 8.310 nan 0.000 0.468 162 T N 4.058 118.707 114.554 0.157 0.000 2.851 162 T HA 0.194 4.546 4.350 0.002 0.000 0.298 162 T C 0.104 174.912 174.700 0.180 0.000 0.977 162 T CA -0.383 61.797 62.100 0.133 0.000 1.126 162 T CB 0.390 69.303 68.868 0.076 0.000 0.916 162 T HN 0.373 nan 8.240 nan 0.000 0.529 163 N N 2.713 121.486 118.700 0.122 0.000 2.401 163 N HA 0.016 4.758 4.740 0.002 0.000 0.255 163 N C 0.743 176.221 175.510 -0.053 0.000 1.110 163 N CA -0.158 52.895 53.050 0.004 0.000 0.949 163 N CB 0.758 39.255 38.487 0.017 0.000 1.110 163 N HN 0.722 nan 8.380 nan 0.000 0.490 164 T N 1.255 115.740 114.554 -0.116 0.000 3.214 164 T HA 0.321 4.672 4.350 0.002 0.000 0.264 164 T C 1.017 175.646 174.700 -0.118 0.000 1.012 164 T CA -0.395 61.654 62.100 -0.085 0.000 0.901 164 T CB -0.388 68.444 68.868 -0.060 0.000 1.070 164 T HN 0.353 nan 8.240 nan 0.000 0.561 165 I N 2.275 122.740 120.570 -0.175 0.000 2.496 165 I HA 0.469 4.640 4.170 0.002 0.000 0.285 165 I C 1.277 177.246 176.117 -0.246 0.000 1.080 165 I CA -0.580 60.595 61.300 -0.208 0.000 1.404 165 I CB 0.893 38.742 38.000 -0.252 0.000 1.403 165 I HN 0.336 nan 8.210 nan 0.000 0.539 166 G N 5.115 113.789 108.800 -0.210 0.000 2.532 166 G HA2 0.424 4.385 3.960 0.002 0.000 0.291 166 G HA3 0.424 4.385 3.960 0.002 0.000 0.291 166 G C -1.365 173.287 174.900 -0.413 0.000 1.349 166 G CA -0.342 44.641 45.100 -0.194 0.000 1.038 166 G HN 0.419 nan 8.290 nan 0.000 0.518 167 Y N 0.001 120.209 120.300 -0.153 0.000 2.360 167 Y HA 0.350 4.901 4.550 0.003 0.000 0.337 167 Y C -1.130 174.705 175.900 -0.109 0.000 1.039 167 Y CA -1.949 56.002 58.100 -0.248 0.000 1.109 167 Y CB 2.576 40.852 38.460 -0.305 0.000 1.201 167 Y HN 0.309 nan 8.280 nan 0.000 0.458 168 P HA -0.035 nan 4.420 nan 0.000 0.245 168 P C 0.840 178.092 177.300 -0.080 0.000 1.212 168 P CA 0.944 64.078 63.100 0.057 0.000 0.774 168 P CB 0.243 32.062 31.700 0.198 0.000 0.999 169 A N 1.347 124.078 122.820 -0.148 0.000 1.940 169 A HA -0.208 4.114 4.320 0.002 0.000 0.219 169 A C 2.370 179.794 177.584 -0.266 0.000 1.176 169 A CA 1.938 53.874 52.037 -0.168 0.000 0.631 169 A CB -1.128 17.783 19.000 -0.148 0.000 0.814 169 A HN 0.144 nan 8.150 nan 0.000 0.446 170 K N -1.556 118.532 120.400 -0.519 0.000 2.209 170 K HA -0.098 4.223 4.320 0.002 0.000 0.204 170 K C -0.347 176.033 176.600 -0.367 0.000 1.048 170 K CA 0.483 56.410 56.287 -0.600 0.000 0.940 170 K CB -0.266 31.503 32.500 -1.218 0.000 0.729 170 K HN 0.484 nan 8.250 nan 0.000 0.451 171 Y N 1.727 121.950 120.300 -0.128 0.000 2.480 171 Y HA -0.064 4.488 4.550 0.002 0.000 0.338 171 Y C 1.226 177.070 175.900 -0.094 0.000 1.220 171 Y CA -0.402 57.665 58.100 -0.055 0.000 1.430 171 Y CB 0.435 38.889 38.460 -0.010 0.000 1.311 171 Y HN 0.060 nan 8.280 nan 0.000 0.575 172 D N 0.377 120.849 120.400 0.120 0.000 2.264 172 D HA -0.118 4.523 4.640 0.002 0.000 0.208 172 D C 1.475 177.714 176.300 -0.102 0.000 0.966 172 D CA 1.489 55.492 54.000 0.006 0.000 0.864 172 D CB -0.024 40.795 40.800 0.031 0.000 0.933 172 D HN 0.561 nan 8.370 nan 0.000 0.499 173 S N -0.305 115.320 115.700 -0.125 0.000 2.631 173 S HA 0.155 4.627 4.470 0.002 0.000 0.217 173 S C 0.513 174.827 174.600 -0.476 0.000 0.958 173 S CA -0.408 57.535 58.200 -0.429 0.000 0.920 173 S CB 0.356 63.461 63.200 -0.158 0.000 0.776 173 S HN -0.137 nan 8.310 nan 0.000 0.517 174 V N 2.028 121.811 119.914 -0.218 0.000 2.588 174 V HA 0.433 4.554 4.120 0.002 0.000 0.304 174 V C -0.291 175.732 176.094 -0.118 0.000 1.042 174 V CA -0.965 61.260 62.300 -0.125 0.000 0.877 174 V CB 1.739 33.560 31.823 -0.003 0.000 0.996 174 V HN 0.390 nan 8.190 nan 0.000 0.425 175 I N 4.217 124.730 120.570 -0.094 0.000 2.436 175 I HA 0.395 4.566 4.170 0.002 0.000 0.289 175 I C 0.851 176.943 176.117 -0.041 0.000 1.083 175 I CA 0.169 61.433 61.300 -0.060 0.000 1.372 175 I CB 1.040 39.023 38.000 -0.027 0.000 1.408 175 I HN 0.724 nan 8.210 nan 0.000 0.516 176 A N 7.299 130.086 122.820 -0.055 0.000 2.309 176 A HA 0.570 4.892 4.320 0.002 0.000 0.290 176 A C -0.283 177.279 177.584 -0.037 0.000 1.206 176 A CA -0.363 51.638 52.037 -0.061 0.000 0.850 176 A CB 0.440 19.380 19.000 -0.100 0.000 1.118 176 A HN 0.493 nan 8.150 nan 0.000 0.523 177 V N 3.211 123.115 119.914 -0.016 0.000 2.417 177 V HA 0.626 4.748 4.120 0.002 0.000 0.291 177 V C 0.998 177.092 176.094 0.001 0.000 1.024 177 V CA 0.013 62.315 62.300 0.005 0.000 0.861 177 V CB 1.330 33.175 31.823 0.037 0.000 0.985 177 V HN 1.105 nan 8.190 nan 0.000 0.436 178 G N 2.816 111.608 108.800 -0.013 0.000 2.557 178 G HA2 0.740 4.701 3.960 0.002 0.000 0.302 178 G HA3 0.740 4.701 3.960 0.002 0.000 0.302 178 G C -0.634 174.262 174.900 -0.007 0.000 1.311 178 G CA -0.295 44.786 45.100 -0.032 0.000 1.030 178 G HN 1.081 nan 8.290 nan 0.000 0.509 179 A N -0.683 122.109 122.820 -0.045 0.000 2.330 179 A HA 0.708 5.029 4.320 0.002 0.000 0.313 179 A C -0.140 177.394 177.584 -0.084 0.000 1.124 179 A CA -0.472 51.547 52.037 -0.029 0.000 0.774 179 A CB 1.323 20.342 19.000 0.032 0.000 1.198 179 A HN 1.755 nan 8.150 nan 0.000 0.465 180 V N 0.208 120.118 119.914 -0.006 0.000 3.019 180 V HA 0.855 4.976 4.120 0.002 0.000 0.317 180 V C -0.320 175.817 176.094 0.072 0.000 1.094 180 V CA -0.748 61.563 62.300 0.019 0.000 1.000 180 V CB 1.637 33.500 31.823 0.067 0.000 1.060 180 V HN 0.934 nan 8.190 nan 0.000 0.443 181 D N 0.621 121.052 120.400 0.052 0.000 2.564 181 D HA 0.347 4.988 4.640 0.002 0.000 0.273 181 D C 1.229 177.516 176.300 -0.021 0.000 1.192 181 D CA 0.057 54.089 54.000 0.054 0.000 1.080 181 D CB 0.679 41.470 40.800 -0.014 0.000 1.160 181 D HN 0.647 nan 8.370 nan 0.000 0.607 182 S N -1.295 114.197 115.700 -0.346 0.000 2.474 182 S HA -0.146 4.326 4.470 0.002 0.000 0.235 182 S C 0.679 175.162 174.600 -0.194 0.000 0.997 182 S CA 0.635 58.504 58.200 -0.552 0.000 0.949 182 S CB -0.943 61.684 63.200 -0.954 0.000 0.766 182 S HN 0.550 nan 8.310 nan 0.000 0.517 183 N N 0.927 119.556 118.700 -0.118 0.000 2.251 183 N HA 0.261 5.003 4.740 0.002 0.000 0.217 183 N C -0.439 175.058 175.510 -0.022 0.000 1.124 183 N CA 0.193 53.207 53.050 -0.060 0.000 0.843 183 N CB 0.349 38.803 38.487 -0.056 0.000 1.024 183 N HN 0.155 nan 8.380 nan 0.000 0.501 184 S N 0.284 115.986 115.700 0.003 0.000 3.587 184 S HA -0.158 4.313 4.470 0.002 0.000 0.337 184 S C -0.421 174.208 174.600 0.048 0.000 1.119 184 S CA 0.406 58.622 58.200 0.028 0.000 0.976 184 S CB -1.406 61.798 63.200 0.007 0.000 0.922 184 S HN 0.507 nan 8.310 nan 0.000 0.503 185 N N 1.519 120.245 118.700 0.043 0.000 2.473 185 N HA 0.257 4.999 4.740 0.002 0.000 0.291 185 N C 0.302 175.847 175.510 0.059 0.000 1.083 185 N CA -0.644 52.449 53.050 0.072 0.000 0.951 185 N CB 0.716 39.210 38.487 0.012 0.000 1.164 185 N HN 0.362 nan 8.380 nan 0.000 0.480 186 R N 0.904 121.449 120.500 0.076 0.000 2.537 186 R HA 0.049 4.391 4.340 0.002 0.000 0.281 186 R C -0.242 175.924 176.300 -0.223 0.000 0.988 186 R CA -0.053 55.938 56.100 -0.181 0.000 1.077 186 R CB 0.193 30.210 30.300 -0.471 0.000 0.932 186 R HN 0.634 nan 8.270 nan 0.000 0.409 187 A N 3.206 125.817 122.820 -0.348 0.000 2.366 187 A HA 0.124 4.445 4.320 0.002 0.000 0.272 187 A C 1.330 178.534 177.584 -0.633 0.000 1.135 187 A CA 0.091 51.797 52.037 -0.551 0.000 0.804 187 A CB 0.727 19.163 19.000 -0.939 0.000 1.064 187 A HN 0.991 nan 8.150 nan 0.000 0.499 188 S N 1.894 117.361 115.700 -0.388 0.000 2.420 188 S HA -0.247 4.225 4.470 0.002 0.000 0.237 188 S C 1.246 175.760 174.600 -0.143 0.000 1.023 188 S CA 1.950 60.036 58.200 -0.191 0.000 0.991 188 S CB -0.864 62.316 63.200 -0.034 0.000 0.792 188 S HN 1.088 nan 8.310 nan 0.000 0.488 189 F N 1.559 121.505 119.950 -0.006 0.000 2.710 189 F HA 0.458 4.986 4.527 0.003 0.000 0.298 189 F C 1.041 176.831 175.800 -0.018 0.000 1.137 189 F CA -0.412 57.585 58.000 -0.006 0.000 1.444 189 F CB -0.968 38.034 39.000 0.003 0.000 1.111 189 F HN 0.091 nan 8.300 nan 0.000 0.580 190 S N 1.382 116.910 115.700 -0.288 0.000 2.525 190 S HA 0.156 4.627 4.470 0.002 0.000 0.285 190 S C 0.560 175.104 174.600 -0.095 0.000 1.283 190 S CA -0.451 57.658 58.200 -0.151 0.000 1.072 190 S CB -0.014 63.015 63.200 -0.285 0.000 0.867 190 S HN 0.370 nan 8.310 nan 0.000 0.492 191 S N 2.700 118.361 115.700 -0.065 0.000 2.576 191 S HA 0.336 4.807 4.470 0.002 0.000 0.272 191 S C 0.056 174.507 174.600 -0.247 0.000 1.352 191 S CA -0.357 57.769 58.200 -0.123 0.000 1.021 191 S CB 0.670 63.806 63.200 -0.107 0.000 0.887 191 S HN 0.830 nan 8.310 nan 0.000 0.542 192 V N -1.430 118.259 119.914 -0.376 0.000 3.040 192 V HA 1.091 5.213 4.120 0.002 0.000 0.312 192 V C 0.090 175.666 176.094 -0.864 0.000 1.115 192 V CA -0.270 61.585 62.300 -0.742 0.000 0.998 192 V CB 1.303 32.506 31.823 -1.034 0.000 1.042 192 V HN 1.226 nan 8.190 nan 0.000 0.433 193 G N 0.272 108.361 108.800 -1.185 0.000 2.350 193 G HA2 0.596 4.558 3.960 0.002 0.000 0.305 193 G HA3 0.596 4.558 3.960 0.002 0.000 0.305 193 G C 0.247 174.917 174.900 -0.383 0.000 1.479 193 G CA -0.081 44.593 45.100 -0.710 0.000 0.949 193 G HN 1.681 nan 8.290 nan 0.000 0.651 194 A N -0.579 122.189 122.820 -0.086 0.000 2.076 194 A HA 0.092 4.414 4.320 0.002 0.000 0.220 194 A C 1.765 179.314 177.584 -0.059 0.000 1.160 194 A CA 2.453 54.487 52.037 -0.004 0.000 0.653 194 A CB -0.264 18.764 19.000 0.046 0.000 0.801 194 A HN 0.671 nan 8.150 nan 0.000 0.455 195 E N -0.989 119.144 120.200 -0.111 0.000 2.489 195 E HA 0.158 4.510 4.350 0.002 0.000 0.193 195 E C 0.126 176.658 176.600 -0.113 0.000 1.057 195 E CA -0.331 56.005 56.400 -0.106 0.000 0.866 195 E CB -0.098 29.519 29.700 -0.139 0.000 0.916 195 E HN 0.461 nan 8.360 nan 0.000 0.500 196 L N 1.269 122.409 121.223 -0.139 0.000 2.534 196 L HA 0.013 4.355 4.340 0.002 0.000 0.271 196 L C 1.017 177.847 176.870 -0.067 0.000 1.178 196 L CA 0.809 55.573 54.840 -0.126 0.000 0.907 196 L CB 0.702 42.651 42.059 -0.183 0.000 1.164 196 L HN -0.002 nan 8.230 nan 0.000 0.482 197 E N 3.399 123.571 120.200 -0.047 0.000 2.152 197 E HA 0.180 4.531 4.350 0.002 0.000 0.195 197 E C -0.278 176.324 176.600 0.003 0.000 0.934 197 E CA 0.694 57.083 56.400 -0.018 0.000 0.869 197 E CB 0.617 30.304 29.700 -0.022 0.000 0.842 197 E HN 0.559 nan 8.360 nan 0.000 0.472 198 V N -1.524 118.393 119.914 0.004 0.000 3.181 198 V HA 0.568 4.690 4.120 0.002 0.000 0.308 198 V C -0.710 175.397 176.094 0.021 0.000 1.214 198 V CA -1.214 61.100 62.300 0.022 0.000 1.053 198 V CB 1.914 33.754 31.823 0.029 0.000 1.069 198 V HN -0.020 nan 8.190 nan 0.000 0.441 199 M N 1.466 121.087 119.600 0.036 0.000 2.598 199 M HA 0.949 5.430 4.480 0.002 0.000 0.317 199 M C -0.165 176.149 176.300 0.024 0.000 1.179 199 M CA -0.413 54.908 55.300 0.035 0.000 0.936 199 M CB 1.664 34.308 32.600 0.074 0.000 1.713 199 M HN 1.298 nan 8.290 nan 0.000 0.460 200 A N 2.058 124.882 122.820 0.007 0.000 2.593 200 A HA 0.906 5.228 4.320 0.002 0.000 0.290 200 A C -2.825 174.691 177.584 -0.113 0.000 1.126 200 A CA -1.547 50.458 52.037 -0.053 0.000 0.695 200 A CB 1.113 20.111 19.000 -0.004 0.000 1.290 200 A HN 0.517 nan 8.150 nan 0.000 0.414 201 P HA 0.177 nan 4.420 nan 0.000 0.258 201 P C 0.650 177.901 177.300 -0.081 0.000 1.187 201 P CA 1.299 64.230 63.100 -0.283 0.000 0.767 201 P CB 0.603 31.861 31.700 -0.737 0.000 0.770 202 G N 2.564 111.439 108.800 0.125 0.000 2.663 202 G HA2 0.331 4.292 3.960 0.002 0.000 0.200 202 G HA3 0.331 4.292 3.960 0.002 0.000 0.200 202 G C 0.133 175.235 174.900 0.335 0.000 1.114 202 G CA 0.197 45.439 45.100 0.236 0.000 0.861 202 G HN 0.647 nan 8.290 nan 0.000 0.702 203 A N 0.456 123.486 122.820 0.349 0.000 2.289 203 A HA 0.599 4.920 4.320 0.002 0.000 0.298 203 A C 1.240 179.032 177.584 0.346 0.000 1.208 203 A CA 0.410 52.663 52.037 0.360 0.000 0.845 203 A CB -0.011 19.159 19.000 0.284 0.000 1.125 203 A HN 1.701 nan 8.150 nan 0.000 0.517 204 G N 1.578 110.542 108.800 0.274 0.000 2.298 204 G HA2 -0.088 3.874 3.960 0.002 0.000 0.287 204 G HA3 -0.088 3.874 3.960 0.002 0.000 0.287 204 G C -0.080 175.037 174.900 0.362 0.000 1.075 204 G CA 0.157 45.418 45.100 0.270 0.000 0.960 204 G HN 1.265 nan 8.290 nan 0.000 0.502 205 V N 1.078 121.187 119.914 0.324 0.000 2.406 205 V HA 0.425 4.547 4.120 0.002 0.000 0.272 205 V C 0.359 176.701 176.094 0.414 0.000 1.043 205 V CA -0.906 61.595 62.300 0.334 0.000 0.915 205 V CB 1.198 33.216 31.823 0.325 0.000 0.988 205 V HN 0.397 nan 8.190 nan 0.000 0.466 206 Y N 4.746 125.145 120.300 0.164 0.000 2.327 206 Y HA 0.608 5.160 4.550 0.002 0.000 0.336 206 Y C 0.381 176.261 175.900 -0.033 0.000 1.035 206 Y CA 0.465 58.642 58.100 0.129 0.000 1.165 206 Y CB 1.336 39.861 38.460 0.108 0.000 1.181 206 Y HN 0.702 nan 8.280 nan 0.000 0.494 207 S N 2.269 117.654 115.700 -0.525 0.000 2.727 207 S HA 0.453 4.924 4.470 0.002 0.000 0.278 207 S C -1.064 173.291 174.600 -0.409 0.000 1.186 207 S CA -0.383 57.454 58.200 -0.606 0.000 0.836 207 S CB 0.399 63.003 63.200 -0.993 0.000 1.186 207 S HN 0.828 nan 8.310 nan 0.000 0.499 208 T N 0.599 114.947 114.554 -0.342 0.000 2.906 208 T HA 0.454 4.806 4.350 0.002 0.000 0.320 208 T C -0.824 173.795 174.700 -0.134 0.000 1.088 208 T CA 0.236 62.087 62.100 -0.416 0.000 1.120 208 T CB 0.223 68.681 68.868 -0.683 0.000 1.000 208 T HN 0.581 nan 8.240 nan 0.000 0.550 209 Y N 1.410 121.560 120.300 -0.250 0.000 2.558 209 Y HA 0.432 4.983 4.550 0.002 0.000 0.333 209 Y C -2.883 173.004 175.900 -0.021 0.000 1.125 209 Y CA -2.517 55.541 58.100 -0.069 0.000 1.039 209 Y CB 2.168 40.626 38.460 -0.002 0.000 1.331 209 Y HN 0.512 nan 8.280 nan 0.000 0.456 210 P HA 0.194 nan 4.420 nan 0.000 0.267 210 P C -1.113 176.137 177.300 -0.082 0.000 1.209 210 P CA 1.109 64.078 63.100 -0.218 0.000 0.763 210 P CB 0.460 31.979 31.700 -0.301 0.000 0.816 211 T N 2.778 117.290 114.554 -0.070 0.000 2.857 211 T HA -0.130 4.221 4.350 0.002 0.000 0.471 211 T C 0.162 174.785 174.700 -0.129 0.000 0.788 211 T CA -0.361 61.688 62.100 -0.084 0.000 2.493 211 T CB -2.291 66.539 68.868 -0.063 0.000 1.701 211 T HN 0.719 nan 8.240 nan 0.000 0.615 212 N N -1.528 117.010 118.700 -0.270 0.000 2.725 212 N HA -0.170 4.571 4.740 0.002 0.000 0.249 212 N C 0.235 175.485 175.510 -0.432 0.000 1.103 212 N CA 1.918 54.616 53.050 -0.586 0.000 0.707 212 N CB -1.027 37.254 38.487 -0.343 0.000 1.043 212 N HN 0.991 nan 8.380 nan 0.000 0.553 213 T N -1.763 112.622 114.554 -0.282 0.000 2.633 213 T HA 0.757 5.109 4.350 0.002 0.000 0.262 213 T C -1.481 172.854 174.700 -0.608 0.000 0.920 213 T CA -0.363 61.592 62.100 -0.241 0.000 1.062 213 T CB 0.971 69.865 68.868 0.042 0.000 1.390 213 T HN 0.068 nan 8.240 nan 0.000 0.549 214 Y N -0.619 119.780 120.300 0.165 0.000 2.562 214 Y HA 0.761 5.313 4.550 0.003 0.000 0.345 214 Y C 0.071 175.982 175.900 0.020 0.000 1.045 214 Y CA -0.830 57.259 58.100 -0.018 0.000 1.028 214 Y CB 2.264 40.586 38.460 -0.230 0.000 1.297 214 Y HN 0.923 nan 8.280 nan 0.000 0.463 215 A N 0.285 123.142 122.820 0.062 0.000 2.599 215 A HA 0.838 5.159 4.320 0.002 0.000 0.290 215 A C -1.415 176.323 177.584 0.257 0.000 1.101 215 A CA -0.857 51.206 52.037 0.042 0.000 0.674 215 A CB 1.370 20.032 19.000 -0.564 0.000 1.277 215 A HN 0.525 nan 8.150 nan 0.000 0.419 216 T N 1.385 116.051 114.554 0.186 0.000 2.797 216 T HA 0.671 5.023 4.350 0.002 0.000 0.279 216 T C -0.509 174.192 174.700 0.002 0.000 0.991 216 T CA -0.110 62.133 62.100 0.239 0.000 0.979 216 T CB 0.371 69.360 68.868 0.202 0.000 0.943 216 T HN 0.472 nan 8.240 nan 0.000 0.444 217 L N 2.924 124.101 121.223 -0.077 0.000 2.327 217 L HA 0.640 4.982 4.340 0.002 0.000 0.258 217 L C -0.361 176.470 176.870 -0.064 0.000 1.024 217 L CA -1.205 53.502 54.840 -0.222 0.000 0.825 217 L CB 2.128 43.849 42.059 -0.564 0.000 1.386 217 L HN 0.501 nan 8.230 nan 0.000 0.417 218 N N 0.443 119.086 118.700 -0.096 0.000 2.258 218 N HA 0.755 5.497 4.740 0.002 0.000 0.299 218 N C -0.738 174.654 175.510 -0.198 0.000 1.047 218 N CA -0.336 52.669 53.050 -0.075 0.000 0.814 218 N CB 2.833 41.230 38.487 -0.149 0.000 1.413 218 N HN 0.818 nan 8.380 nan 0.000 0.478 219 G N -0.012 108.767 108.800 -0.035 0.000 2.358 219 G HA2 0.154 4.115 3.960 0.002 0.000 0.301 219 G HA3 0.154 4.115 3.960 0.002 0.000 0.301 219 G C -0.395 174.665 174.900 0.267 0.000 1.539 219 G CA -0.784 44.318 45.100 0.004 0.000 0.893 219 G HN 0.458 nan 8.290 nan 0.000 0.636 223 A N -0.312 122.647 122.820 0.233 0.000 1.855 223 A HA -0.043 4.279 4.320 0.002 0.000 0.215 223 A C 2.180 179.889 177.584 0.209 0.000 1.191 223 A CA 2.414 54.580 52.037 0.215 0.000 0.613 223 A CB -0.995 18.084 19.000 0.131 0.000 0.829 223 A HN 0.445 nan 8.150 nan 0.000 0.442 224 S N 0.076 115.861 115.700 0.142 0.000 2.368 224 S HA -0.131 4.340 4.470 0.002 0.000 0.226 224 S C 0.026 174.681 174.600 0.093 0.000 1.044 224 S CA 1.890 60.153 58.200 0.104 0.000 1.062 224 S CB -0.969 62.282 63.200 0.085 0.000 0.931 224 S HN 0.501 nan 8.310 nan 0.000 0.440 225 P HA -0.144 nan 4.420 nan 0.000 0.220 225 P C 0.498 177.771 177.300 -0.046 0.000 1.144 225 P CA 1.538 64.630 63.100 -0.014 0.000 0.800 225 P CB -0.348 31.308 31.700 -0.073 0.000 0.772 226 H N -0.766 118.312 119.070 0.014 0.000 2.389 226 H HA -0.039 4.518 4.556 0.002 0.000 0.299 226 H C 2.030 177.370 175.328 0.019 0.000 1.081 226 H CA 1.198 57.251 56.048 0.007 0.000 1.345 226 H CB -0.598 29.164 29.762 0.001 0.000 1.393 226 H HN -0.060 nan 8.280 nan 0.000 0.520 227 V N 0.205 120.204 119.914 0.141 0.000 2.535 227 V HA -0.111 4.011 4.120 0.002 0.000 0.246 227 V C 2.482 178.618 176.094 0.070 0.000 1.045 227 V CA 1.251 63.608 62.300 0.094 0.000 1.058 227 V CB -0.714 31.155 31.823 0.078 0.000 0.689 227 V HN 0.538 nan 8.190 nan 0.000 0.461 228 A N 0.833 123.689 122.820 0.060 0.000 1.902 228 A HA -0.103 4.219 4.320 0.002 0.000 0.217 228 A C 2.396 180.007 177.584 0.045 0.000 1.181 228 A CA 2.021 54.090 52.037 0.052 0.000 0.623 228 A CB -1.183 17.846 19.000 0.048 0.000 0.818 228 A HN 0.510 nan 8.150 nan 0.000 0.443 229 G N -0.560 108.258 108.800 0.030 0.000 2.421 229 G HA2 0.015 3.977 3.960 0.002 0.000 0.216 229 G HA3 0.015 3.977 3.960 0.002 0.000 0.216 229 G C 1.768 176.694 174.900 0.043 0.000 1.171 229 G CA 1.438 46.552 45.100 0.023 0.000 0.775 229 G HN 0.810 nan 8.290 nan 0.000 0.543 230 A N 1.252 124.106 122.820 0.057 0.000 1.908 230 A HA 0.173 4.495 4.320 0.002 0.000 0.218 230 A C 2.823 180.441 177.584 0.057 0.000 1.181 230 A CA 2.438 54.513 52.037 0.062 0.000 0.627 230 A CB -0.834 18.208 19.000 0.071 0.000 0.818 230 A HN 0.821 nan 8.150 nan 0.000 0.445 231 A N -0.141 122.714 122.820 0.057 0.000 1.877 231 A HA 0.132 4.453 4.320 0.002 0.000 0.216 231 A C 2.542 180.157 177.584 0.052 0.000 1.186 231 A CA 2.250 54.321 52.037 0.056 0.000 0.620 231 A CB -1.141 17.895 19.000 0.060 0.000 0.822 231 A HN 1.155 nan 8.150 nan 0.000 0.443 232 A N -0.267 122.584 122.820 0.051 0.000 1.908 232 A HA -0.101 4.221 4.320 0.002 0.000 0.218 232 A C 2.191 179.804 177.584 0.048 0.000 1.181 232 A CA 1.622 53.688 52.037 0.050 0.000 0.627 232 A CB -0.625 18.406 19.000 0.050 0.000 0.818 232 A HN 0.495 nan 8.150 nan 0.000 0.445 233 L N -0.662 120.591 121.223 0.050 0.000 2.027 233 L HA -0.178 4.164 4.340 0.002 0.000 0.206 233 L C 2.529 179.407 176.870 0.013 0.000 1.074 233 L CA 1.365 56.238 54.840 0.056 0.000 0.745 233 L CB -0.610 41.489 42.059 0.067 0.000 0.898 233 L HN 0.391 nan 8.230 nan 0.000 0.433 234 I N -0.124 120.456 120.570 0.017 0.000 2.163 234 I HA -0.336 3.835 4.170 0.002 0.000 0.243 234 I C 2.411 178.523 176.117 -0.008 0.000 1.085 234 I CA 1.515 62.823 61.300 0.013 0.000 1.347 234 I CB -0.292 37.747 38.000 0.064 0.000 1.044 234 I HN 0.247 nan 8.210 nan 0.000 0.408 235 L N 0.395 121.627 121.223 0.014 0.000 2.291 235 L HA -0.117 4.224 4.340 0.002 0.000 0.214 235 L C 2.669 179.533 176.870 -0.010 0.000 1.120 235 L CA 1.202 56.052 54.840 0.016 0.000 0.799 235 L CB -0.410 41.667 42.059 0.031 0.000 0.925 235 L HN 0.363 nan 8.230 nan 0.000 0.446 236 S N -0.957 114.736 115.700 -0.011 0.000 2.461 236 S HA -0.152 4.320 4.470 0.002 0.000 0.228 236 S C 1.907 176.463 174.600 -0.074 0.000 1.005 236 S CA 0.511 58.724 58.200 0.022 0.000 0.942 236 S CB -0.010 63.249 63.200 0.099 0.000 0.776 236 S HN 0.359 nan 8.310 nan 0.000 0.514 237 K N 0.538 120.726 120.400 -0.354 0.000 2.166 237 K HA 0.039 4.360 4.320 0.002 0.000 0.201 237 K C 0.025 176.203 176.600 -0.704 0.000 1.052 237 K CA 0.661 56.379 56.287 -0.948 0.000 0.969 237 K CB 0.135 31.757 32.500 -1.464 0.000 0.761 237 K HN 0.417 nan 8.250 nan 0.000 0.459 238 H N 0.562 119.510 119.070 -0.202 0.000 2.348 238 H HA 0.180 4.737 4.556 0.002 0.000 0.232 238 H C -2.192 173.095 175.328 -0.068 0.000 1.419 238 H CA -1.964 54.011 56.048 -0.122 0.000 1.416 238 H CB 1.452 31.148 29.762 -0.110 0.000 1.510 238 H HN 0.240 nan 8.280 nan 0.000 0.507 239 P HA -0.011 nan 4.420 nan 0.000 0.241 239 P C 0.539 177.852 177.300 0.022 0.000 1.191 239 P CA 0.483 63.597 63.100 0.024 0.000 0.771 239 P CB 0.681 32.390 31.700 0.016 0.000 0.929 240 N N -0.266 118.448 118.700 0.023 0.000 2.214 240 N HA 0.154 4.896 4.740 0.002 0.000 0.214 240 N C 0.604 176.114 175.510 -0.001 0.000 1.132 240 N CA -0.131 52.923 53.050 0.007 0.000 0.856 240 N CB 0.559 39.047 38.487 0.002 0.000 1.020 240 N HN 0.238 nan 8.380 nan 0.000 0.509 241 L N 1.523 122.750 121.223 0.007 0.000 2.483 241 L HA 0.034 4.375 4.340 0.002 0.000 0.275 241 L C 1.296 178.158 176.870 -0.012 0.000 1.220 241 L CA -0.028 54.808 54.840 -0.007 0.000 0.833 241 L CB 0.328 42.390 42.059 0.005 0.000 1.102 241 L HN 0.113 nan 8.230 nan 0.000 0.490 242 S N 1.257 116.942 115.700 -0.025 0.000 2.655 242 S HA 0.347 4.819 4.470 0.002 0.000 0.265 242 S C 0.948 175.533 174.600 -0.025 0.000 1.240 242 S CA -0.243 57.932 58.200 -0.041 0.000 0.986 242 S CB 1.454 64.618 63.200 -0.062 0.000 0.985 242 S HN 0.676 nan 8.310 nan 0.000 0.562 243 A N 1.028 123.819 122.820 -0.048 0.000 2.015 243 A HA 0.010 4.331 4.320 0.002 0.000 0.219 243 A C 2.267 179.896 177.584 0.074 0.000 1.163 243 A CA 1.476 53.523 52.037 0.016 0.000 0.646 243 A CB -1.350 17.641 19.000 -0.016 0.000 0.806 243 A HN 1.095 nan 8.150 nan 0.000 0.448 244 S N -0.763 114.939 115.700 0.004 0.000 2.470 244 S HA -0.090 4.382 4.470 0.002 0.000 0.225 244 S C 1.849 176.482 174.600 0.056 0.000 1.006 244 S CA 0.850 59.102 58.200 0.086 0.000 0.934 244 S CB -0.261 62.963 63.200 0.041 0.000 0.778 244 S HN 0.671 nan 8.310 nan 0.000 0.517 245 Q N 0.873 120.684 119.800 0.018 0.000 2.049 245 Q HA 0.005 4.346 4.340 0.002 0.000 0.198 245 Q C 2.303 178.316 176.000 0.022 0.000 0.971 245 Q CA 1.455 57.262 55.803 0.007 0.000 0.833 245 Q CB -0.434 28.294 28.738 -0.017 0.000 0.896 245 Q HN 0.448 nan 8.270 nan 0.000 0.434 246 V N 1.065 121.000 119.914 0.036 0.000 2.287 246 V HA -0.318 3.804 4.120 0.002 0.000 0.248 246 V C 2.358 178.488 176.094 0.061 0.000 1.053 246 V CA 2.176 64.505 62.300 0.049 0.000 1.027 246 V CB -0.617 31.242 31.823 0.059 0.000 0.646 246 V HN 0.340 nan 8.190 nan 0.000 0.447 247 R N 0.197 120.748 120.500 0.085 0.000 2.091 247 R HA -0.192 4.149 4.340 0.002 0.000 0.238 247 R C 2.205 178.542 176.300 0.061 0.000 1.136 247 R CA 2.068 58.219 56.100 0.084 0.000 0.959 247 R CB -0.344 30.034 30.300 0.130 0.000 0.856 247 R HN 0.581 nan 8.270 nan 0.000 0.437 248 N N -0.021 118.712 118.700 0.056 0.000 2.216 248 N HA -0.102 4.639 4.740 0.002 0.000 0.183 248 N C 1.643 177.171 175.510 0.030 0.000 1.017 248 N CA 0.688 53.762 53.050 0.040 0.000 0.861 248 N CB 0.018 38.524 38.487 0.032 0.000 0.986 248 N HN 0.216 nan 8.380 nan 0.000 0.428 249 R N 1.189 121.703 120.500 0.025 0.000 2.091 249 R HA -0.041 4.300 4.340 0.002 0.000 0.238 249 R C 2.308 178.628 176.300 0.033 0.000 1.136 249 R CA 0.583 56.696 56.100 0.022 0.000 0.959 249 R CB -0.865 29.447 30.300 0.020 0.000 0.856 249 R HN 0.304 nan 8.270 nan 0.000 0.437 250 L N 0.713 121.960 121.223 0.040 0.000 2.027 250 L HA -0.159 4.183 4.340 0.002 0.000 0.206 250 L C 2.534 179.429 176.870 0.041 0.000 1.074 250 L CA 1.750 56.615 54.840 0.043 0.000 0.745 250 L CB -0.439 41.648 42.059 0.046 0.000 0.898 250 L HN 0.246 nan 8.230 nan 0.000 0.433 251 S N -1.417 114.307 115.700 0.039 0.000 2.425 251 S HA -0.092 4.379 4.470 0.002 0.000 0.225 251 S C 2.044 176.670 174.600 0.042 0.000 1.024 251 S CA 0.628 58.853 58.200 0.040 0.000 0.951 251 S CB -0.361 62.861 63.200 0.037 0.000 0.796 251 S HN 0.471 nan 8.310 nan 0.000 0.498 252 S N 2.199 117.921 115.700 0.037 0.000 2.453 252 S HA -0.063 4.409 4.470 0.002 0.000 0.231 252 S C 1.729 176.350 174.600 0.035 0.000 1.005 252 S CA 1.061 59.281 58.200 0.034 0.000 0.949 252 S CB -1.131 62.084 63.200 0.024 0.000 0.774 252 S HN 0.758 nan 8.310 nan 0.000 0.510 253 T N -0.690 113.885 114.554 0.036 0.000 3.105 253 T HA 0.637 4.988 4.350 0.002 0.000 0.253 253 T C 0.543 175.269 174.700 0.043 0.000 1.047 253 T CA 0.024 62.145 62.100 0.036 0.000 0.944 253 T CB -0.113 68.775 68.868 0.033 0.000 1.016 253 T HN 0.506 nan 8.240 nan 0.000 0.544 254 A N 1.828 124.677 122.820 0.049 0.000 2.483 254 A HA 0.478 4.799 4.320 0.002 0.000 0.238 254 A C 0.642 178.262 177.584 0.059 0.000 1.070 254 A CA -0.270 51.797 52.037 0.051 0.000 0.770 254 A CB -0.169 18.862 19.000 0.051 0.000 1.008 254 A HN 0.419 nan 8.150 nan 0.000 0.497 255 T N 2.518 117.101 114.554 0.048 0.000 2.779 255 T HA 0.211 4.563 4.350 0.002 0.000 0.296 255 T C -0.131 174.606 174.700 0.062 0.000 0.938 255 T CA 0.466 62.599 62.100 0.055 0.000 1.119 255 T CB -0.168 68.719 68.868 0.032 0.000 0.891 255 T HN 0.430 nan 8.240 nan 0.000 0.526 256 Y N 4.071 124.348 120.300 -0.038 0.000 2.569 256 Y HA 0.177 4.728 4.550 0.002 0.000 0.332 256 Y C 0.555 176.376 175.900 -0.132 0.000 1.120 256 Y CA -0.210 57.853 58.100 -0.061 0.000 1.416 256 Y CB 0.153 38.587 38.460 -0.043 0.000 1.210 256 Y HN 0.635 nan 8.280 nan 0.000 0.528 257 L N 5.544 126.352 121.223 -0.691 0.000 2.672 257 L HA 0.460 4.801 4.340 0.002 0.000 0.236 257 L C 1.019 177.179 176.870 -1.183 0.000 1.092 257 L CA 0.490 54.841 54.840 -0.815 0.000 0.887 257 L CB 0.160 41.689 42.059 -0.884 0.000 1.168 257 L HN 0.930 nan 8.230 nan 0.000 0.502 258 G N -0.590 107.336 108.800 -1.456 0.000 2.350 258 G HA2 -0.037 3.924 3.960 0.002 0.000 0.276 258 G HA3 -0.037 3.924 3.960 0.002 0.000 0.276 258 G C -1.090 173.582 174.900 -0.379 0.000 1.313 258 G CA -0.144 44.469 45.100 -0.810 0.000 0.903 258 G HN -0.152 nan 8.290 nan 0.000 0.490 259 S N -0.288 115.474 115.700 0.102 0.000 2.573 259 S HA 0.290 4.762 4.470 0.002 0.000 0.297 259 S C 2.012 176.768 174.600 0.259 0.000 1.280 259 S CA 1.109 59.456 58.200 0.245 0.000 1.061 259 S CB 0.610 64.021 63.200 0.351 0.000 0.812 259 S HN 2.116 nan 8.310 nan 0.000 0.500 260 S N 4.943 120.761 115.700 0.197 0.000 2.447 260 S HA -0.112 4.360 4.470 0.002 0.000 0.233 260 S C 1.493 176.155 174.600 0.103 0.000 1.006 260 S CA 0.806 59.091 58.200 0.143 0.000 0.957 260 S CB -0.673 62.599 63.200 0.121 0.000 0.773 260 S HN 0.804 nan 8.310 nan 0.000 0.507 261 F N 1.474 121.400 119.950 -0.040 0.000 2.171 261 F HA 0.010 4.538 4.527 0.002 0.000 0.300 261 F C 1.774 177.350 175.800 -0.372 0.000 1.090 261 F CA 1.119 58.984 58.000 -0.225 0.000 1.293 261 F CB -0.298 38.517 39.000 -0.309 0.000 1.013 261 F HN 0.165 nan 8.300 nan 0.000 0.486 262 Y N -2.830 117.473 120.300 0.005 0.000 2.436 262 Y HA 0.018 4.570 4.550 0.002 0.000 0.288 262 Y C 1.086 176.726 175.900 -0.434 0.000 1.112 262 Y CA 0.985 58.936 58.100 -0.249 0.000 1.220 262 Y CB -0.291 38.042 38.460 -0.213 0.000 1.073 262 Y HN 0.033 nan 8.280 nan 0.000 0.552 263 Y N -1.169 119.145 120.300 0.023 0.000 2.563 263 Y HA 0.412 4.964 4.550 0.004 0.000 0.250 263 Y C 1.523 177.383 175.900 -0.067 0.000 1.126 263 Y CA -0.177 57.894 58.100 -0.048 0.000 1.231 263 Y CB 0.461 38.861 38.460 -0.099 0.000 1.288 263 Y HN 0.071 nan 8.280 nan 0.000 0.537 264 G N 1.142 109.984 108.800 0.072 0.000 2.578 264 G HA2 -0.339 3.622 3.960 0.002 0.000 0.275 264 G HA3 -0.339 3.622 3.960 0.002 0.000 0.275 264 G C 1.062 175.999 174.900 0.061 0.000 1.271 264 G CA 0.340 45.464 45.100 0.041 0.000 0.941 264 G HN 0.153 nan 8.290 nan 0.000 0.564 265 K N 1.830 122.263 120.400 0.055 0.000 2.283 265 K HA 0.239 4.560 4.320 0.002 0.000 0.202 265 K C 1.527 178.158 176.600 0.052 0.000 1.048 265 K CA 1.825 58.155 56.287 0.072 0.000 0.948 265 K CB -0.484 32.055 32.500 0.065 0.000 0.742 265 K HN 1.996 nan 8.250 nan 0.000 0.458 266 G N 0.588 109.408 108.800 0.033 0.000 2.270 266 G HA2 -0.089 3.873 3.960 0.002 0.000 0.268 266 G HA3 -0.089 3.873 3.960 0.002 0.000 0.268 266 G C -1.867 173.049 174.900 0.028 0.000 1.312 266 G CA -0.604 44.495 45.100 -0.002 0.000 1.050 266 G HN 0.098 nan 8.290 nan 0.000 0.474 267 L N 1.806 123.037 121.223 0.013 0.000 2.281 267 L HA 0.709 5.050 4.340 0.002 0.000 0.285 267 L C 1.079 177.966 176.870 0.029 0.000 1.074 267 L CA -0.823 54.032 54.840 0.025 0.000 0.817 267 L CB 0.385 42.454 42.059 0.017 0.000 1.168 267 L HN 0.806 nan 8.230 nan 0.000 0.434 268 I N 2.018 122.608 120.570 0.033 0.000 2.872 268 I HA 0.220 4.392 4.170 0.002 0.000 0.291 268 I C -0.035 176.105 176.117 0.039 0.000 1.216 268 I CA 0.203 61.526 61.300 0.039 0.000 1.424 268 I CB 0.241 38.269 38.000 0.046 0.000 1.351 268 I HN 0.766 nan 8.210 nan 0.000 0.592 269 N N 5.287 124.012 118.700 0.043 0.000 2.623 269 N HA 0.145 4.886 4.740 0.002 0.000 0.256 269 N C -0.099 175.440 175.510 0.049 0.000 1.045 269 N CA -0.637 52.440 53.050 0.044 0.000 0.863 269 N CB 1.840 40.351 38.487 0.041 0.000 1.182 269 N HN 0.675 nan 8.380 nan 0.000 0.523 270 V N 3.178 123.125 119.914 0.054 0.000 3.041 270 V HA -0.008 4.114 4.120 0.002 0.000 0.260 270 V C 1.858 177.988 176.094 0.059 0.000 1.105 270 V CA 1.739 64.073 62.300 0.058 0.000 1.125 270 V CB -0.338 31.523 31.823 0.063 0.000 0.730 270 V HN 0.750 nan 8.190 nan 0.000 0.479 271 E N 0.228 120.462 120.200 0.058 0.000 2.047 271 E HA -0.157 4.195 4.350 0.002 0.000 0.191 271 E C 2.181 178.814 176.600 0.056 0.000 0.987 271 E CA 1.359 57.794 56.400 0.060 0.000 0.799 271 E CB -0.278 29.455 29.700 0.055 0.000 0.752 271 E HN 0.655 nan 8.360 nan 0.000 0.449 272 A N 1.103 123.952 122.820 0.049 0.000 1.898 272 A HA -0.024 4.297 4.320 0.002 0.000 0.216 272 A C 2.340 179.951 177.584 0.045 0.000 1.181 272 A CA 1.609 53.672 52.037 0.043 0.000 0.620 272 A CB -0.631 18.392 19.000 0.038 0.000 0.819 272 A HN 0.397 nan 8.150 nan 0.000 0.442 273 A N -0.692 122.157 122.820 0.048 0.000 2.066 273 A HA 0.338 4.660 4.320 0.002 0.000 0.218 273 A C 2.094 179.717 177.584 0.064 0.000 1.157 273 A CA 1.532 53.598 52.037 0.048 0.000 0.670 273 A CB -0.508 18.522 19.000 0.049 0.000 0.804 273 A HN 1.010 nan 8.150 nan 0.000 0.453 274 A N -1.266 121.600 122.820 0.077 0.000 2.308 274 A HA 0.301 4.622 4.320 0.002 0.000 0.217 274 A C 1.106 178.803 177.584 0.188 0.000 1.216 274 A CA -0.081 52.021 52.037 0.109 0.000 0.864 274 A CB -0.128 18.897 19.000 0.041 0.000 0.902 274 A HN 0.600 nan 8.150 nan 0.000 0.499 275 Q N 0.000 119.875 119.800 0.125 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 275 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481