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 1vsb_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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 Q N 1.450 121.235 119.800 -0.025 0.000 2.278 2 Q HA 0.557 4.898 4.340 0.001 0.000 0.257 2 Q C -0.931 175.052 176.000 -0.027 0.000 0.928 2 Q CA -0.089 55.691 55.803 -0.038 0.000 0.932 2 Q CB 0.920 29.644 28.738 -0.024 0.000 1.221 2 Q HN 0.297 nan 8.270 nan 0.000 0.434 3 T N 2.827 117.362 114.554 -0.031 0.000 2.856 3 T HA 0.297 4.647 4.350 0.001 0.000 0.292 3 T C -0.536 174.180 174.700 0.026 0.000 0.980 3 T CA -0.442 61.663 62.100 0.008 0.000 1.091 3 T CB 1.010 69.914 68.868 0.060 0.000 0.936 3 T HN 0.400 nan 8.240 nan 0.000 0.503 4 V N 6.609 126.542 119.914 0.031 0.000 2.294 4 V HA 0.272 4.393 4.120 0.001 0.000 0.272 4 V C -2.021 174.109 176.094 0.060 0.000 1.027 4 V CA -1.876 60.447 62.300 0.037 0.000 0.823 4 V CB 0.588 32.430 31.823 0.032 0.000 1.030 4 V HN 0.748 nan 8.190 nan 0.000 0.457 5 P HA -0.008 nan 4.420 nan 0.000 0.267 5 P C 0.616 177.938 177.300 0.038 0.000 1.200 5 P CA -0.074 63.071 63.100 0.074 0.000 0.772 5 P CB 0.287 32.017 31.700 0.049 0.000 0.855 6 Y N 1.195 121.543 120.300 0.079 0.000 2.298 6 Y HA -0.134 4.417 4.550 0.001 0.000 0.287 6 Y C 2.032 177.969 175.900 0.063 0.000 1.164 6 Y CA 1.655 59.788 58.100 0.055 0.000 1.229 6 Y CB -1.582 36.900 38.460 0.036 0.000 0.977 6 Y HN 0.371 nan 8.280 nan 0.000 0.538 7 G N 1.650 110.118 108.800 -0.553 0.000 2.443 7 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 7 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 7 G C 1.513 176.400 174.900 -0.022 0.000 1.131 7 G CA 1.093 45.988 45.100 -0.341 0.000 0.775 7 G HN 0.408 nan 8.290 nan 0.000 0.547 8 I N 2.051 122.641 120.570 0.033 0.000 2.113 8 I HA -0.084 4.087 4.170 0.001 0.000 0.238 8 I C 0.068 176.222 176.117 0.062 0.000 1.070 8 I CA 1.276 62.614 61.300 0.064 0.000 1.332 8 I CB -1.915 36.113 38.000 0.047 0.000 1.044 8 I HN 0.150 nan 8.210 nan 0.000 0.402 9 P HA -0.093 nan 4.420 nan 0.000 0.225 9 P C 2.050 179.393 177.300 0.071 0.000 1.156 9 P CA 0.837 63.977 63.100 0.066 0.000 0.787 9 P CB 0.026 31.767 31.700 0.068 0.000 0.802 10 L N 1.062 122.338 121.223 0.087 0.000 2.141 10 L HA -0.048 4.293 4.340 0.001 0.000 0.209 10 L C 2.162 179.064 176.870 0.052 0.000 1.094 10 L CA 1.557 56.451 54.840 0.089 0.000 0.763 10 L CB -0.982 41.168 42.059 0.151 0.000 0.908 10 L HN -0.082 nan 8.230 nan 0.000 0.437 11 I N -4.611 115.984 120.570 0.041 0.000 3.883 11 I HA 0.149 4.320 4.170 0.001 0.000 0.326 11 I C 0.523 176.672 176.117 0.052 0.000 1.283 11 I CA -0.103 61.221 61.300 0.040 0.000 1.161 11 I CB -0.310 37.715 38.000 0.042 0.000 1.012 11 I HN 0.094 nan 8.210 nan 0.000 0.421 12 K N 0.741 121.174 120.400 0.054 0.000 3.129 12 K HA -0.217 4.104 4.320 0.001 0.000 0.273 12 K C 1.167 177.804 176.600 0.061 0.000 1.123 12 K CA 0.439 56.759 56.287 0.055 0.000 0.800 12 K CB -1.738 30.792 32.500 0.050 0.000 1.238 12 K HN 0.647 nan 8.250 nan 0.000 0.492 13 A N 1.329 124.188 122.820 0.065 0.000 1.968 13 A HA -0.196 4.124 4.320 0.001 0.000 0.217 13 A C 1.939 179.562 177.584 0.065 0.000 1.169 13 A CA 1.760 53.839 52.037 0.069 0.000 0.638 13 A CB -0.170 18.874 19.000 0.073 0.000 0.812 13 A HN 0.593 nan 8.150 nan 0.000 0.446 14 D N 0.475 120.908 120.400 0.056 0.000 2.144 14 D HA -0.195 4.446 4.640 0.001 0.000 0.199 14 D C 1.383 177.713 176.300 0.050 0.000 0.984 14 D CA 1.287 55.315 54.000 0.048 0.000 0.834 14 D CB -0.445 40.380 40.800 0.042 0.000 0.955 14 D HN 0.302 nan 8.370 nan 0.000 0.465 15 K N 0.596 121.029 120.400 0.055 0.000 2.097 15 K HA -0.024 4.297 4.320 0.001 0.000 0.206 15 K C 2.422 179.068 176.600 0.077 0.000 1.049 15 K CA 0.546 56.868 56.287 0.057 0.000 0.933 15 K CB -0.507 32.027 32.500 0.056 0.000 0.717 15 K HN 0.215 nan 8.250 nan 0.000 0.442 16 V N 1.723 121.693 119.914 0.093 0.000 2.488 16 V HA -0.165 3.956 4.120 0.001 0.000 0.246 16 V C 2.397 178.582 176.094 0.152 0.000 1.046 16 V CA 1.330 63.715 62.300 0.143 0.000 1.053 16 V CB -0.458 31.445 31.823 0.134 0.000 0.679 16 V HN 0.309 nan 8.190 nan 0.000 0.458 17 Q N 0.104 119.962 119.800 0.097 0.000 2.124 17 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 17 Q C 2.404 178.416 176.000 0.020 0.000 0.977 17 Q CA 1.670 57.510 55.803 0.063 0.000 0.850 17 Q CB -0.396 28.369 28.738 0.044 0.000 0.901 17 Q HN 0.666 nan 8.270 nan 0.000 0.429 18 A N 0.953 123.789 122.820 0.026 0.000 1.978 18 A HA -0.235 4.086 4.320 0.001 0.000 0.220 18 A C 1.782 179.351 177.584 -0.026 0.000 1.170 18 A CA 1.348 53.386 52.037 0.002 0.000 0.636 18 A CB -0.323 18.687 19.000 0.017 0.000 0.810 18 A HN 0.362 nan 8.150 nan 0.000 0.448 19 Q N -1.733 118.062 119.800 -0.008 0.000 2.482 19 Q HA 0.251 4.592 4.340 0.001 0.000 0.209 19 Q C 1.111 176.894 176.000 -0.362 0.000 0.961 19 Q CA 0.459 56.222 55.803 -0.068 0.000 0.945 19 Q CB 0.049 28.873 28.738 0.142 0.000 1.012 19 Q HN 0.892 nan 8.270 nan 0.000 0.515 20 G N 0.113 108.729 108.800 -0.307 0.000 2.144 20 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 20 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 20 G C -0.407 174.189 174.900 -0.508 0.000 0.988 20 G CA -0.550 44.303 45.100 -0.413 0.000 0.659 20 G HN 0.227 nan 8.290 nan 0.000 0.522 21 F N 0.729 120.674 119.950 -0.008 0.000 2.361 21 F HA 0.628 5.156 4.527 0.001 0.000 0.364 21 F C 1.032 176.834 175.800 0.003 0.000 1.117 21 F CA -0.802 57.194 58.000 -0.008 0.000 1.071 21 F CB 1.871 40.860 39.000 -0.019 0.000 1.188 21 F HN -0.053 nan 8.300 nan 0.000 0.464 22 K N 1.214 121.699 120.400 0.141 0.000 2.469 22 K HA 0.364 4.685 4.320 0.001 0.000 0.204 22 K C 1.006 177.657 176.600 0.085 0.000 1.047 22 K CA 0.110 56.450 56.287 0.090 0.000 1.072 22 K CB 1.130 33.656 32.500 0.044 0.000 0.863 22 K HN 0.859 nan 8.250 nan 0.000 0.530 23 G N 1.212 110.076 108.800 0.107 0.000 2.141 23 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 23 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 23 G C 0.203 175.150 174.900 0.078 0.000 0.982 23 G CA -0.099 45.053 45.100 0.086 0.000 0.662 23 G HN 0.420 nan 8.290 nan 0.000 0.527 24 A N -0.054 122.813 122.820 0.079 0.000 2.548 24 A HA 0.523 4.844 4.320 0.001 0.000 0.247 24 A C 1.312 178.937 177.584 0.068 0.000 1.067 24 A CA 1.602 53.678 52.037 0.065 0.000 0.757 24 A CB -0.190 18.843 19.000 0.055 0.000 0.996 24 A HN 1.817 nan 8.150 nan 0.000 0.504 25 N N 0.144 118.884 118.700 0.067 0.000 2.878 25 N HA -0.158 4.583 4.740 0.001 0.000 0.247 25 N C -0.440 175.113 175.510 0.073 0.000 1.021 25 N CA 1.263 54.355 53.050 0.069 0.000 0.873 25 N CB -1.540 36.981 38.487 0.056 0.000 1.128 25 N HN 0.510 nan 8.380 nan 0.000 0.571 26 V N 0.560 120.521 119.914 0.079 0.000 2.481 26 V HA 0.399 4.520 4.120 0.001 0.000 0.286 26 V C 0.504 176.659 176.094 0.102 0.000 1.042 26 V CA -0.335 62.010 62.300 0.074 0.000 0.928 26 V CB 1.724 33.589 31.823 0.069 0.000 0.986 26 V HN 0.043 nan 8.190 nan 0.000 0.462 27 K N 3.478 123.931 120.400 0.089 0.000 2.263 27 K HA 0.590 4.911 4.320 0.001 0.000 0.272 27 K C -0.953 175.712 176.600 0.108 0.000 1.033 27 K CA -0.183 56.178 56.287 0.124 0.000 0.884 27 K CB 1.569 34.061 32.500 -0.013 0.000 1.107 27 K HN 0.429 nan 8.250 nan 0.000 0.460 28 V N 2.423 122.453 119.914 0.193 0.000 2.409 28 V HA 0.643 4.763 4.120 0.001 0.000 0.291 28 V C -0.414 175.814 176.094 0.223 0.000 1.020 28 V CA -1.176 61.219 62.300 0.159 0.000 0.848 28 V CB 1.634 33.531 31.823 0.124 0.000 0.990 28 V HN 0.808 nan 8.190 nan 0.000 0.430 29 A N 4.762 127.690 122.820 0.181 0.000 2.274 29 A HA 0.740 5.061 4.320 0.001 0.000 0.309 29 A C -0.474 177.209 177.584 0.164 0.000 1.226 29 A CA -0.442 51.730 52.037 0.224 0.000 0.853 29 A CB 1.053 20.199 19.000 0.243 0.000 1.146 29 A HN 0.680 nan 8.150 nan 0.000 0.518 30 V N 4.513 124.517 119.914 0.150 0.000 2.304 30 V HA 0.149 4.270 4.120 0.001 0.000 0.269 30 V C -0.484 175.675 176.094 0.109 0.000 1.036 30 V CA -0.216 62.150 62.300 0.110 0.000 0.840 30 V CB 0.549 32.422 31.823 0.083 0.000 1.036 30 V HN 0.701 nan 8.190 nan 0.000 0.466 31 L N 5.782 127.074 121.223 0.114 0.000 2.385 31 L HA 0.441 4.781 4.340 0.001 0.000 0.285 31 L C 0.372 177.307 176.870 0.109 0.000 1.125 31 L CA 0.995 55.903 54.840 0.113 0.000 0.890 31 L CB -0.285 41.845 42.059 0.119 0.000 1.251 31 L HN 0.672 nan 8.230 nan 0.000 0.445 32 D N -0.221 120.240 120.400 0.101 0.000 3.561 32 D HA 0.202 4.843 4.640 0.001 0.000 0.302 32 D C 0.535 176.885 176.300 0.084 0.000 1.417 32 D CA 0.307 54.377 54.000 0.117 0.000 0.994 32 D CB 1.573 42.464 40.800 0.152 0.000 1.358 32 D HN 0.266 nan 8.370 nan 0.000 0.626 33 T N -0.817 113.792 114.554 0.091 0.000 3.272 33 T HA 0.505 4.856 4.350 0.001 0.000 0.250 33 T C 0.954 175.667 174.700 0.022 0.000 1.082 33 T CA 0.711 62.836 62.100 0.042 0.000 0.968 33 T CB -0.245 68.646 68.868 0.037 0.000 1.015 33 T HN 0.785 nan 8.240 nan 0.000 0.563 34 G N 0.911 109.731 108.800 0.034 0.000 2.631 34 G HA2 0.037 3.998 3.960 0.001 0.000 0.504 34 G HA3 0.037 3.998 3.960 0.001 0.000 0.504 34 G C -1.079 173.828 174.900 0.011 0.000 1.306 34 G CA -0.595 44.517 45.100 0.020 0.000 0.897 34 G HN 0.625 nan 8.290 nan 0.000 0.520 35 I N -0.219 120.348 120.570 -0.005 0.000 2.656 35 I HA 0.311 4.481 4.170 0.001 0.000 0.292 35 I C 0.293 176.378 176.117 -0.053 0.000 1.144 35 I CA -0.658 60.627 61.300 -0.024 0.000 1.038 35 I CB 2.266 40.266 38.000 0.000 0.000 1.244 35 I HN 0.643 nan 8.210 nan 0.000 0.420 36 Q N 4.696 124.458 119.800 -0.063 0.000 2.513 36 Q HA 0.191 4.532 4.340 0.001 0.000 0.227 36 Q C 0.943 176.926 176.000 -0.028 0.000 1.257 36 Q CA -0.023 55.745 55.803 -0.059 0.000 0.915 36 Q CB 0.905 29.615 28.738 -0.047 0.000 1.507 36 Q HN 0.915 nan 8.270 nan 0.000 0.543 37 A N 2.549 125.338 122.820 -0.053 0.000 2.032 37 A HA -0.209 4.111 4.320 0.001 0.000 0.221 37 A C 1.983 179.557 177.584 -0.016 0.000 1.165 37 A CA 1.949 53.965 52.037 -0.035 0.000 0.645 37 A CB -0.308 18.652 19.000 -0.067 0.000 0.807 37 A HN 0.775 nan 8.150 nan 0.000 0.453 38 S N -1.178 114.504 115.700 -0.030 0.000 2.561 38 S HA -0.044 4.427 4.470 0.001 0.000 0.225 38 S C 0.832 175.421 174.600 -0.019 0.000 0.977 38 S CA -0.095 58.085 58.200 -0.032 0.000 0.926 38 S CB -0.633 62.532 63.200 -0.059 0.000 0.769 38 S HN 0.629 nan 8.310 nan 0.000 0.533 39 H N 3.464 122.489 119.070 -0.075 0.000 3.034 39 H HA 0.117 4.674 4.556 0.001 0.000 0.324 39 H C -1.868 173.434 175.328 -0.043 0.000 1.015 39 H CA -0.919 55.081 56.048 -0.081 0.000 1.429 39 H CB 1.094 30.792 29.762 -0.106 0.000 1.429 39 H HN 0.081 nan 8.280 nan 0.000 0.585 40 P HA -0.101 nan 4.420 nan 0.000 0.219 40 P C 0.646 178.051 177.300 0.176 0.000 1.146 40 P CA 1.197 64.317 63.100 0.033 0.000 0.808 40 P CB 0.338 32.015 31.700 -0.038 0.000 0.779 41 D N -1.451 119.204 120.400 0.425 0.000 2.342 41 D HA 0.173 4.814 4.640 0.001 0.000 0.221 41 D C -0.040 176.334 176.300 0.125 0.000 1.101 41 D CA 0.210 54.379 54.000 0.283 0.000 0.837 41 D CB -0.074 40.953 40.800 0.378 0.000 0.938 41 D HN 0.091 nan 8.370 nan 0.000 0.508 42 L N 0.196 121.486 121.223 0.112 0.000 2.401 42 L HA 0.436 4.777 4.340 0.001 0.000 0.266 42 L C -0.614 176.271 176.870 0.024 0.000 0.991 42 L CA -1.035 53.820 54.840 0.024 0.000 0.818 42 L CB 2.146 44.189 42.059 -0.027 0.000 1.321 42 L HN -0.299 nan 8.230 nan 0.000 0.413 43 N N 1.627 120.329 118.700 0.002 0.000 2.573 43 N HA 0.396 5.137 4.740 0.001 0.000 0.262 43 N C -1.422 174.069 175.510 -0.031 0.000 1.029 43 N CA -0.311 52.734 53.050 -0.008 0.000 0.882 43 N CB 1.600 40.083 38.487 -0.006 0.000 1.204 43 N HN 0.241 nan 8.380 nan 0.000 0.519 44 V N 3.975 123.870 119.914 -0.031 0.000 2.385 44 V HA 0.152 4.273 4.120 0.001 0.000 0.269 44 V C 1.240 177.271 176.094 -0.105 0.000 1.043 44 V CA -0.491 61.776 62.300 -0.056 0.000 0.906 44 V CB 1.285 33.116 31.823 0.014 0.000 0.995 44 V HN 0.527 nan 8.190 nan 0.000 0.467 45 V N 4.160 123.910 119.914 -0.275 0.000 2.951 45 V HA 0.340 4.461 4.120 0.001 0.000 0.255 45 V C 1.173 177.064 176.094 -0.338 0.000 1.088 45 V CA 1.589 63.687 62.300 -0.337 0.000 1.109 45 V CB -0.440 31.096 31.823 -0.478 0.000 0.724 45 V HN 1.046 nan 8.190 nan 0.000 0.471 46 G N -2.134 106.413 108.800 -0.420 0.000 2.340 46 G HA2 0.600 4.560 3.960 0.001 0.000 0.299 46 G HA3 0.600 4.560 3.960 0.001 0.000 0.299 46 G C -0.603 174.104 174.900 -0.322 0.000 1.291 46 G CA 0.321 45.291 45.100 -0.218 0.000 0.841 46 G HN 0.766 nan 8.290 nan 0.000 0.500 47 G N -1.973 106.449 108.800 -0.630 0.000 2.327 47 G HA2 0.773 4.734 3.960 0.001 0.000 0.291 47 G HA3 0.773 4.734 3.960 0.001 0.000 0.291 47 G C -1.020 173.099 174.900 -1.300 0.000 1.290 47 G CA 0.918 45.461 45.100 -0.929 0.000 0.857 47 G HN 2.388 nan 8.290 nan 0.000 0.520 48 A N -1.207 120.914 122.820 -1.165 0.000 2.606 48 A HA 0.946 5.267 4.320 0.001 0.000 0.293 48 A C -0.619 176.516 177.584 -0.749 0.000 1.082 48 A CA 0.388 51.824 52.037 -1.001 0.000 0.685 48 A CB 1.510 19.609 19.000 -1.501 0.000 1.284 48 A HN 2.115 nan 8.150 nan 0.000 0.408 49 S N -0.182 115.089 115.700 -0.715 0.000 2.519 49 S HA 0.703 5.174 4.470 0.001 0.000 0.309 49 S C -1.161 172.998 174.600 -0.735 0.000 1.100 49 S CA -0.365 57.531 58.200 -0.506 0.000 1.059 49 S CB 0.179 63.262 63.200 -0.196 0.000 1.008 49 S HN 0.621 nan 8.310 nan 0.000 0.478 50 F N 3.498 123.411 119.950 -0.062 0.000 2.708 50 F HA 0.391 4.919 4.527 0.001 0.000 0.300 50 F C 0.006 175.793 175.800 -0.020 0.000 1.118 50 F CA -0.306 57.673 58.000 -0.035 0.000 1.307 50 F CB 0.842 39.825 39.000 -0.028 0.000 0.986 50 F HN 0.274 nan 8.300 nan 0.000 0.522 51 V N 0.853 120.790 119.914 0.038 0.000 2.459 51 V HA 0.678 4.799 4.120 0.001 0.000 0.295 51 V C 0.345 176.437 176.094 -0.004 0.000 1.029 51 V CA -1.522 60.793 62.300 0.025 0.000 0.874 51 V CB 1.288 33.114 31.823 0.005 0.000 0.985 51 V HN 0.193 nan 8.190 nan 0.000 0.438 52 A N 3.596 126.419 122.820 0.005 0.000 2.520 52 A HA 0.524 4.845 4.320 0.001 0.000 0.245 52 A C 1.518 179.091 177.584 -0.018 0.000 1.072 52 A CA 0.768 52.802 52.037 -0.005 0.000 0.761 52 A CB -0.434 18.567 19.000 0.003 0.000 1.004 52 A HN 2.202 nan 8.150 nan 0.000 0.499 53 G N 1.731 110.516 108.800 -0.025 0.000 2.234 53 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 53 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 53 G C -0.011 174.864 174.900 -0.043 0.000 0.987 53 G CA 0.655 45.737 45.100 -0.031 0.000 0.625 53 G HN 0.876 nan 8.290 nan 0.000 0.532 54 E N 0.467 120.638 120.200 -0.049 0.000 2.187 54 E HA 0.665 5.016 4.350 0.001 0.000 0.268 54 E C 0.502 177.054 176.600 -0.080 0.000 0.896 54 E CA -0.220 56.142 56.400 -0.063 0.000 0.766 54 E CB 1.864 31.530 29.700 -0.056 0.000 1.142 54 E HN 0.552 nan 8.360 nan 0.000 0.408 58 N N 2.295 120.518 118.700 -0.795 0.000 2.362 58 N HA 0.183 4.924 4.740 0.001 0.000 0.211 58 N C -0.114 175.236 175.510 -0.267 0.000 1.170 58 N CA 0.634 53.375 53.050 -0.515 0.000 0.828 58 N CB 0.274 38.346 38.487 -0.691 0.000 1.034 58 N HN 0.464 nan 8.380 nan 0.000 0.475 59 T N -2.552 111.881 114.554 -0.201 0.000 2.907 59 T HA 0.310 4.661 4.350 0.001 0.000 0.292 59 T C -1.522 173.117 174.700 -0.102 0.000 1.043 59 T CA -0.868 61.148 62.100 -0.140 0.000 1.003 59 T CB 2.436 71.225 68.868 -0.132 0.000 1.084 59 T HN -0.022 nan 8.240 nan 0.000 0.483 60 D N 0.399 120.742 120.400 -0.095 0.000 2.386 60 D HA 0.428 5.069 4.640 0.001 0.000 0.247 60 D C 0.939 177.179 176.300 -0.100 0.000 1.336 60 D CA -0.500 53.449 54.000 -0.085 0.000 0.976 60 D CB 0.891 41.638 40.800 -0.088 0.000 1.257 60 D HN 0.788 nan 8.370 nan 0.000 0.570 61 G N 3.087 111.839 108.800 -0.081 0.000 2.985 61 G HA2 -0.094 3.867 3.960 0.001 0.000 0.209 61 G HA3 -0.094 3.867 3.960 0.001 0.000 0.209 61 G C 1.071 175.925 174.900 -0.078 0.000 1.165 61 G CA 0.069 45.122 45.100 -0.079 0.000 0.776 61 G HN 0.504 nan 8.290 nan 0.000 0.541 62 N N -1.256 117.397 118.700 -0.078 0.000 2.591 62 N HA 0.299 5.040 4.740 0.001 0.000 0.200 62 N C 1.743 177.191 175.510 -0.105 0.000 1.040 62 N CA 1.417 54.434 53.050 -0.054 0.000 0.911 62 N CB 0.393 38.872 38.487 -0.013 0.000 1.259 62 N HN 0.188 nan 8.380 nan 0.000 0.438 63 G N -0.723 107.980 108.800 -0.161 0.000 2.481 63 G HA2 -0.275 3.685 3.960 0.001 0.000 0.200 63 G HA3 -0.275 3.685 3.960 0.001 0.000 0.200 63 G C 0.841 175.731 174.900 -0.017 0.000 1.012 63 G CA 0.342 45.209 45.100 -0.390 0.000 0.676 63 G HN 0.431 nan 8.290 nan 0.000 0.488 64 H N 1.364 120.446 119.070 0.020 0.000 2.289 64 H HA -0.137 4.421 4.556 0.003 0.000 0.296 64 H C 2.761 178.130 175.328 0.069 0.000 1.091 64 H CA 3.002 59.090 56.048 0.067 0.000 1.274 64 H CB -0.608 29.169 29.762 0.026 0.000 1.364 64 H HN 0.471 nan 8.280 nan 0.000 0.490 65 G N -0.763 108.122 108.800 0.142 0.000 2.418 65 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 65 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 65 G C 1.812 176.717 174.900 0.008 0.000 1.158 65 G CA 1.297 46.441 45.100 0.074 0.000 0.771 65 G HN 0.421 nan 8.290 nan 0.000 0.545 66 T N -0.217 114.325 114.554 -0.020 0.000 2.746 66 T HA -0.127 4.224 4.350 0.001 0.000 0.267 66 T C 2.033 176.697 174.700 -0.059 0.000 1.039 66 T CA 1.246 63.304 62.100 -0.071 0.000 1.142 66 T CB -0.403 68.389 68.868 -0.127 0.000 0.866 66 T HN 0.371 nan 8.240 nan 0.000 0.444 67 H N 0.643 119.673 119.070 -0.066 0.000 2.321 67 H HA -0.044 4.514 4.556 0.002 0.000 0.300 67 H C 2.308 177.566 175.328 -0.116 0.000 1.087 67 H CA 1.485 57.502 56.048 -0.052 0.000 1.319 67 H CB -0.351 29.426 29.762 0.026 0.000 1.379 67 H HN 0.153 nan 8.280 nan 0.000 0.501 68 V N 1.208 121.121 119.914 -0.002 0.000 2.295 68 V HA -0.275 3.846 4.120 0.001 0.000 0.246 68 V C 3.025 179.074 176.094 -0.075 0.000 1.049 68 V CA 1.627 63.895 62.300 -0.053 0.000 1.024 68 V CB -1.188 30.598 31.823 -0.062 0.000 0.648 68 V HN 0.556 nan 8.190 nan 0.000 0.447 69 A N 0.485 123.267 122.820 -0.063 0.000 1.908 69 A HA -0.130 4.191 4.320 0.001 0.000 0.218 69 A C 2.422 179.943 177.584 -0.105 0.000 1.181 69 A CA 2.027 54.027 52.037 -0.062 0.000 0.627 69 A CB -1.251 17.720 19.000 -0.048 0.000 0.818 69 A HN 0.546 nan 8.150 nan 0.000 0.445 70 G N -1.368 107.334 108.800 -0.162 0.000 2.422 70 G HA2 -0.138 3.823 3.960 0.001 0.000 0.218 70 G HA3 -0.138 3.823 3.960 0.001 0.000 0.218 70 G C 1.529 176.314 174.900 -0.192 0.000 1.146 70 G CA 1.601 46.583 45.100 -0.196 0.000 0.769 70 G HN 0.437 nan 8.290 nan 0.000 0.547 71 T N 0.560 114.977 114.554 -0.229 0.000 2.821 71 T HA -0.059 4.292 4.350 0.001 0.000 0.267 71 T C 2.545 177.106 174.700 -0.233 0.000 1.046 71 T CA 1.126 63.056 62.100 -0.283 0.000 1.139 71 T CB -0.069 68.576 68.868 -0.372 0.000 0.871 71 T HN 0.090 nan 8.240 nan 0.000 0.454 72 V N 0.752 120.575 119.914 -0.153 0.000 2.302 72 V HA 0.154 4.275 4.120 0.001 0.000 0.243 72 V C 1.996 178.057 176.094 -0.054 0.000 1.036 72 V CA 1.554 63.802 62.300 -0.087 0.000 1.020 72 V CB -0.422 31.380 31.823 -0.036 0.000 0.657 72 V HN 0.490 nan 8.190 nan 0.000 0.453 73 A N -0.781 122.007 122.820 -0.053 0.000 2.594 73 A HA 0.723 5.044 4.320 0.001 0.000 0.292 73 A C 0.672 178.235 177.584 -0.034 0.000 1.026 73 A CA 0.303 52.322 52.037 -0.030 0.000 0.983 73 A CB -0.185 18.811 19.000 -0.005 0.000 1.233 73 A HN 0.453 nan 8.150 nan 0.000 0.519 74 A N 0.602 123.388 122.820 -0.056 0.000 2.567 74 A HA 0.429 4.750 4.320 0.001 0.000 0.240 74 A C 0.451 178.029 177.584 -0.010 0.000 1.053 74 A CA 0.152 52.166 52.037 -0.039 0.000 0.755 74 A CB -0.342 18.628 19.000 -0.050 0.000 0.978 74 A HN 0.638 nan 8.150 nan 0.000 0.507 75 L N 1.913 123.143 121.223 0.011 0.000 2.525 75 L HA 0.003 4.344 4.340 0.001 0.000 0.278 75 L C 0.533 177.412 176.870 0.015 0.000 1.218 75 L CA -0.066 54.784 54.840 0.017 0.000 0.878 75 L CB 0.158 42.236 42.059 0.031 0.000 1.127 75 L HN 0.705 nan 8.230 nan 0.000 0.492 76 D N 3.248 123.655 120.400 0.010 0.000 2.374 76 D HA 0.196 4.837 4.640 0.001 0.000 0.240 76 D C -0.328 175.977 176.300 0.008 0.000 1.229 76 D CA -0.099 53.906 54.000 0.007 0.000 0.895 76 D CB 0.238 41.042 40.800 0.006 0.000 1.046 76 D HN 0.637 nan 8.370 nan 0.000 0.498 77 N N 0.565 119.270 118.700 0.009 0.000 3.633 77 N HA 0.227 4.968 4.740 0.001 0.000 0.344 77 N C -0.589 174.924 175.510 0.005 0.000 1.627 77 N CA -0.643 52.412 53.050 0.010 0.000 0.754 77 N CB 0.395 38.893 38.487 0.018 0.000 2.450 77 N HN -0.042 nan 8.380 nan 0.000 0.592 78 T N -0.904 113.654 114.554 0.007 0.000 3.268 78 T HA 0.442 4.793 4.350 0.001 0.000 0.258 78 T C -1.000 173.699 174.700 -0.001 0.000 0.966 78 T CA -0.101 62.000 62.100 0.001 0.000 0.952 78 T CB -0.990 67.879 68.868 0.003 0.000 1.132 78 T HN 0.632 nan 8.240 nan 0.000 0.536 79 T N -1.020 113.531 114.554 -0.004 0.000 2.802 79 T HA 0.592 4.943 4.350 0.001 0.000 0.311 79 T C 0.555 175.215 174.700 -0.066 0.000 1.405 79 T CA 0.688 62.780 62.100 -0.013 0.000 1.016 79 T CB 1.015 69.904 68.868 0.036 0.000 1.352 79 T HN 0.653 nan 8.240 nan 0.000 0.498 80 G N 1.252 109.916 108.800 -0.225 0.000 2.583 80 G HA2 -0.167 3.794 3.960 0.001 0.000 0.292 80 G HA3 -0.167 3.794 3.960 0.001 0.000 0.292 80 G C 0.274 174.918 174.900 -0.426 0.000 1.203 80 G CA 0.973 45.677 45.100 -0.660 0.000 0.987 80 G HN 1.827 nan 8.290 nan 0.000 0.554 81 V N -2.445 117.319 119.914 -0.250 0.000 3.240 81 V HA 0.924 5.045 4.120 0.001 0.000 0.306 81 V C -0.023 176.045 176.094 -0.044 0.000 1.227 81 V CA -0.231 62.007 62.300 -0.103 0.000 1.047 81 V CB 1.624 33.397 31.823 -0.084 0.000 1.203 81 V HN 1.801 nan 8.190 nan 0.000 0.471 82 L N 1.069 122.276 121.223 -0.026 0.000 2.385 82 L HA 0.926 5.267 4.340 0.001 0.000 0.273 82 L C 0.253 177.104 176.870 -0.031 0.000 0.990 82 L CA 0.269 55.098 54.840 -0.018 0.000 0.821 82 L CB 1.156 43.214 42.059 -0.003 0.000 1.279 82 L HN 1.105 nan 8.230 nan 0.000 0.412 83 G N 2.897 111.676 108.800 -0.034 0.000 2.562 83 G HA2 0.431 4.392 3.960 0.001 0.000 0.275 83 G HA3 0.431 4.392 3.960 0.001 0.000 0.275 83 G C 0.661 175.543 174.900 -0.029 0.000 1.196 83 G CA -0.242 44.826 45.100 -0.053 0.000 0.908 83 G HN 0.574 nan 8.290 nan 0.000 0.524 84 V N 0.700 120.589 119.914 -0.041 0.000 2.427 84 V HA 0.070 4.191 4.120 0.001 0.000 0.248 84 V C 1.885 177.993 176.094 0.022 0.000 1.051 84 V CA 2.182 64.482 62.300 0.000 0.000 1.048 84 V CB -0.382 31.441 31.823 -0.002 0.000 0.666 84 V HN 0.863 nan 8.190 nan 0.000 0.456 85 A N -0.725 122.104 122.820 0.016 0.000 3.159 85 A HA 0.601 4.922 4.320 0.001 0.000 0.330 85 A C -1.700 175.899 177.584 0.026 0.000 1.032 85 A CA -0.908 51.150 52.037 0.034 0.000 0.841 85 A CB 0.475 19.501 19.000 0.044 0.000 1.093 85 A HN 0.299 nan 8.150 nan 0.000 0.478 86 P HA -0.136 nan 4.420 nan 0.000 0.218 86 P C 1.127 178.439 177.300 0.020 0.000 1.146 86 P CA 1.559 64.668 63.100 0.014 0.000 0.813 86 P CB 0.320 32.027 31.700 0.012 0.000 0.778 87 S N -1.441 114.277 115.700 0.030 0.000 2.597 87 S HA 0.112 4.583 4.470 0.001 0.000 0.224 87 S C 0.691 175.318 174.600 0.044 0.000 0.955 87 S CA -0.331 57.889 58.200 0.033 0.000 0.933 87 S CB -0.424 62.796 63.200 0.035 0.000 0.788 87 S HN -0.039 nan 8.310 nan 0.000 0.488 88 V N 2.233 122.176 119.914 0.048 0.000 3.051 88 V HA 0.172 4.293 4.120 0.001 0.000 0.306 88 V C 0.243 176.380 176.094 0.072 0.000 1.083 88 V CA 0.090 62.431 62.300 0.067 0.000 1.104 88 V CB 1.469 33.334 31.823 0.070 0.000 1.027 88 V HN 0.295 nan 8.190 nan 0.000 0.483 89 S N 5.680 121.450 115.700 0.117 0.000 2.400 89 S HA 0.357 4.827 4.470 0.001 0.000 0.295 89 S C -0.461 174.244 174.600 0.174 0.000 1.113 89 S CA -0.290 57.990 58.200 0.134 0.000 1.064 89 S CB 0.553 63.908 63.200 0.259 0.000 0.990 89 S HN 0.516 nan 8.310 nan 0.000 0.502 90 L N 5.629 126.857 121.223 0.008 0.000 2.265 90 L HA 0.474 4.815 4.340 0.001 0.000 0.288 90 L C -1.471 175.327 176.870 -0.120 0.000 1.058 90 L CA -0.123 54.734 54.840 0.028 0.000 0.809 90 L CB -0.082 41.974 42.059 -0.005 0.000 1.179 90 L HN 0.504 nan 8.230 nan 0.000 0.429 91 Y N 3.869 124.217 120.300 0.079 0.000 2.364 91 Y HA 0.697 5.248 4.550 0.001 0.000 0.340 91 Y C 0.282 176.208 175.900 0.043 0.000 0.975 91 Y CA -0.813 57.335 58.100 0.080 0.000 1.089 91 Y CB 1.837 40.401 38.460 0.174 0.000 1.192 91 Y HN 0.704 nan 8.280 nan 0.000 0.454 92 A N 3.174 126.054 122.820 0.099 0.000 2.260 92 A HA 0.693 5.014 4.320 0.001 0.000 0.308 92 A C -1.115 176.447 177.584 -0.037 0.000 1.254 92 A CA -0.587 51.498 52.037 0.081 0.000 0.874 92 A CB 0.167 19.267 19.000 0.167 0.000 1.153 92 A HN 0.536 nan 8.150 nan 0.000 0.527 93 V N 4.033 123.936 119.914 -0.018 0.000 2.304 93 V HA 0.228 4.349 4.120 0.001 0.000 0.278 93 V C 0.317 176.418 176.094 0.011 0.000 1.018 93 V CA -0.655 61.585 62.300 -0.099 0.000 0.814 93 V CB 1.009 32.821 31.823 -0.019 0.000 1.021 93 V HN 0.914 nan 8.190 nan 0.000 0.440 94 K N 3.641 124.028 120.400 -0.021 0.000 2.363 94 K HA 0.291 4.612 4.320 0.001 0.000 0.289 94 K C 0.618 177.266 176.600 0.080 0.000 1.063 94 K CA 0.062 56.361 56.287 0.020 0.000 0.967 94 K CB 0.878 33.371 32.500 -0.012 0.000 0.987 94 K HN 0.644 nan 8.250 nan 0.000 0.473 95 V N 2.355 122.327 119.914 0.096 0.000 3.451 95 V HA 0.307 4.428 4.120 0.001 0.000 0.288 95 V C -0.194 175.935 176.094 0.058 0.000 1.502 95 V CA -0.443 61.929 62.300 0.119 0.000 1.026 95 V CB -0.098 31.800 31.823 0.124 0.000 0.840 95 V HN 0.487 nan 8.190 nan 0.000 0.437 96 L N 2.910 124.152 121.223 0.031 0.000 2.362 96 L HA 0.545 4.886 4.340 0.001 0.000 0.271 96 L C 0.179 177.042 176.870 -0.012 0.000 1.002 96 L CA -0.606 54.231 54.840 -0.005 0.000 0.818 96 L CB 2.159 44.203 42.059 -0.025 0.000 1.298 96 L HN 0.428 nan 8.230 nan 0.000 0.420 97 N N -0.233 118.452 118.700 -0.026 0.000 2.327 97 N HA 0.024 4.765 4.740 0.001 0.000 0.257 97 N C 0.859 176.347 175.510 -0.035 0.000 1.281 97 N CA -0.099 52.935 53.050 -0.028 0.000 0.942 97 N CB 0.643 39.113 38.487 -0.029 0.000 1.199 97 N HN 0.661 nan 8.380 nan 0.000 0.532 98 S N -1.009 114.670 115.700 -0.035 0.000 2.500 98 S HA -0.086 4.385 4.470 0.001 0.000 0.239 98 S C 1.155 175.732 174.600 -0.038 0.000 0.989 98 S CA 0.480 58.658 58.200 -0.037 0.000 0.951 98 S CB -0.308 62.869 63.200 -0.038 0.000 0.759 98 S HN 0.539 nan 8.310 nan 0.000 0.523 99 S N 0.658 116.333 115.700 -0.042 0.000 2.605 99 S HA 0.478 4.948 4.470 0.001 0.000 0.217 99 S C 1.295 175.856 174.600 -0.066 0.000 0.958 99 S CA 0.157 58.330 58.200 -0.045 0.000 0.919 99 S CB 0.023 63.199 63.200 -0.040 0.000 0.780 99 S HN 1.011 nan 8.310 nan 0.000 0.507 100 G N 1.776 110.528 108.800 -0.081 0.000 2.160 100 G HA2 -0.239 3.722 3.960 0.001 0.000 0.251 100 G HA3 -0.239 3.722 3.960 0.001 0.000 0.251 100 G C 0.039 174.865 174.900 -0.125 0.000 1.008 100 G CA 0.475 45.494 45.100 -0.135 0.000 0.724 100 G HN 0.634 nan 8.290 nan 0.000 0.514 101 S N -1.076 114.572 115.700 -0.087 0.000 2.568 101 S HA 0.933 5.404 4.470 0.001 0.000 0.293 101 S C 0.154 174.712 174.600 -0.070 0.000 1.089 101 S CA 0.717 58.867 58.200 -0.084 0.000 0.945 101 S CB 2.025 65.180 63.200 -0.075 0.000 1.077 101 S HN 1.803 nan 8.310 nan 0.000 0.485 102 G N 1.202 109.951 108.800 -0.085 0.000 2.684 102 G HA2 0.579 4.540 3.960 0.001 0.000 0.290 102 G HA3 0.579 4.540 3.960 0.001 0.000 0.290 102 G C -0.872 173.956 174.900 -0.120 0.000 1.425 102 G CA -0.342 44.716 45.100 -0.069 0.000 0.822 102 G HN 1.152 nan 8.290 nan 0.000 0.482 103 S N -0.784 114.864 115.700 -0.087 0.000 2.646 103 S HA 0.423 4.894 4.470 0.001 0.000 0.276 103 S C 0.713 175.254 174.600 -0.098 0.000 1.222 103 S CA -0.530 57.596 58.200 -0.124 0.000 1.014 103 S CB 1.179 64.356 63.200 -0.038 0.000 0.991 103 S HN 0.458 nan 8.310 nan 0.000 0.533 104 Y N 1.700 122.005 120.300 0.009 0.000 2.181 104 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 104 Y C 3.102 178.998 175.900 -0.006 0.000 1.146 104 Y CA 1.572 59.676 58.100 0.007 0.000 1.164 104 Y CB -1.224 37.238 38.460 0.003 0.000 0.982 104 Y HN 0.820 nan 8.280 nan 0.000 0.515 105 S N -0.759 115.028 115.700 0.144 0.000 2.359 105 S HA -0.204 4.267 4.470 0.001 0.000 0.224 105 S C 2.456 177.067 174.600 0.018 0.000 1.035 105 S CA 1.222 59.462 58.200 0.066 0.000 1.018 105 S CB -1.322 61.910 63.200 0.052 0.000 0.876 105 S HN 0.519 nan 8.310 nan 0.000 0.448 106 G N 1.667 110.487 108.800 0.033 0.000 2.408 106 G HA2 -0.035 3.926 3.960 0.001 0.000 0.217 106 G HA3 -0.035 3.926 3.960 0.001 0.000 0.217 106 G C 1.385 176.283 174.900 -0.004 0.000 1.150 106 G CA 0.742 45.865 45.100 0.038 0.000 0.776 106 G HN 0.521 nan 8.290 nan 0.000 0.542 107 I N 0.333 120.923 120.570 0.032 0.000 2.202 107 I HA -0.141 4.029 4.170 0.001 0.000 0.242 107 I C 2.772 178.893 176.117 0.006 0.000 1.091 107 I CA 0.471 61.800 61.300 0.049 0.000 1.368 107 I CB -0.283 37.782 38.000 0.109 0.000 1.058 107 I HN 0.009 nan 8.210 nan 0.000 0.410 108 V N 0.342 120.261 119.914 0.010 0.000 2.332 108 V HA -0.297 3.824 4.120 0.001 0.000 0.248 108 V C 2.537 178.555 176.094 -0.127 0.000 1.055 108 V CA 2.243 64.526 62.300 -0.028 0.000 1.038 108 V CB -0.652 31.164 31.823 -0.011 0.000 0.651 108 V HN 0.388 nan 8.190 nan 0.000 0.450 109 S N 0.523 116.068 115.700 -0.258 0.000 2.382 109 S HA -0.132 4.339 4.470 0.001 0.000 0.228 109 S C 2.065 176.235 174.600 -0.717 0.000 1.027 109 S CA 1.358 59.227 58.200 -0.552 0.000 0.991 109 S CB -0.675 61.999 63.200 -0.877 0.000 0.823 109 S HN 0.706 nan 8.310 nan 0.000 0.469 110 G N 1.474 109.947 108.800 -0.546 0.000 2.408 110 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 110 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 110 G C 1.322 176.280 174.900 0.097 0.000 1.150 110 G CA 0.504 45.534 45.100 -0.117 0.000 0.776 110 G HN 0.488 nan 8.290 nan 0.000 0.542 111 I N 0.422 121.011 120.570 0.031 0.000 2.202 111 I HA -0.115 4.056 4.170 0.001 0.000 0.242 111 I C 2.734 178.887 176.117 0.060 0.000 1.091 111 I CA 1.084 62.425 61.300 0.067 0.000 1.368 111 I CB -0.263 37.760 38.000 0.038 0.000 1.058 111 I HN 0.232 nan 8.210 nan 0.000 0.410 112 E N 0.027 120.232 120.200 0.009 0.000 2.077 112 E HA -0.285 4.066 4.350 0.001 0.000 0.193 112 E C 1.935 178.562 176.600 0.045 0.000 0.989 112 E CA 1.644 58.045 56.400 0.001 0.000 0.800 112 E CB -0.274 29.403 29.700 -0.038 0.000 0.746 112 E HN 0.565 nan 8.360 nan 0.000 0.452 113 W N 1.619 122.877 121.300 -0.071 0.000 2.338 113 W HA -0.229 4.432 4.660 0.002 0.000 0.304 113 W C 2.399 178.923 176.519 0.008 0.000 1.212 113 W CA 2.215 59.576 57.345 0.027 0.000 1.264 113 W CB -0.206 29.372 29.460 0.196 0.000 1.142 113 W HN 0.028 nan 8.180 nan 0.000 0.512 114 A N -0.349 122.654 122.820 0.305 0.000 1.902 114 A HA -0.183 4.138 4.320 0.001 0.000 0.217 114 A C 1.889 179.408 177.584 -0.109 0.000 1.181 114 A CA 2.420 54.530 52.037 0.122 0.000 0.623 114 A CB -1.356 17.782 19.000 0.229 0.000 0.818 114 A HN 0.321 nan 8.150 nan 0.000 0.443 115 T N -0.473 114.043 114.554 -0.062 0.000 2.737 115 T HA -0.115 4.236 4.350 0.001 0.000 0.265 115 T C 2.024 176.631 174.700 -0.155 0.000 1.038 115 T CA 1.904 63.953 62.100 -0.084 0.000 1.144 115 T CB -0.606 68.236 68.868 -0.044 0.000 0.866 115 T HN 0.499 nan 8.240 nan 0.000 0.434 116 T N 2.344 116.782 114.554 -0.194 0.000 2.759 116 T HA -0.068 4.282 4.350 0.001 0.000 0.269 116 T C 1.659 176.158 174.700 -0.334 0.000 1.042 116 T CA 0.871 62.831 62.100 -0.233 0.000 1.140 116 T CB -0.292 68.440 68.868 -0.228 0.000 0.864 116 T HN 0.396 nan 8.240 nan 0.000 0.455 117 N N 0.498 118.876 118.700 -0.537 0.000 2.370 117 N HA 0.125 4.866 4.740 0.001 0.000 0.198 117 N C 0.984 176.236 175.510 -0.432 0.000 1.156 117 N CA 0.376 53.056 53.050 -0.617 0.000 0.839 117 N CB 0.379 38.151 38.487 -1.191 0.000 0.989 117 N HN 0.495 nan 8.380 nan 0.000 0.468 118 G N 1.662 110.282 108.800 -0.300 0.000 2.272 118 G HA2 -0.246 3.715 3.960 0.001 0.000 0.280 118 G HA3 -0.246 3.715 3.960 0.001 0.000 0.280 118 G C 0.261 175.042 174.900 -0.198 0.000 1.067 118 G CA -0.059 44.917 45.100 -0.207 0.000 0.902 118 G HN 0.114 nan 8.290 nan 0.000 0.500 119 M N -0.032 119.449 119.600 -0.199 0.000 2.240 119 M HA 0.255 4.736 4.480 0.001 0.000 0.333 119 M C 1.123 177.387 176.300 -0.059 0.000 1.110 119 M CA -0.120 55.094 55.300 -0.142 0.000 1.173 119 M CB 0.407 32.959 32.600 -0.081 0.000 1.458 119 M HN 0.142 nan 8.290 nan 0.000 0.458 120 D N 0.507 120.895 120.400 -0.020 0.000 2.324 120 D HA 0.147 4.788 4.640 0.001 0.000 0.212 120 D C -0.043 176.280 176.300 0.037 0.000 0.984 120 D CA 0.853 54.859 54.000 0.010 0.000 0.885 120 D CB 0.804 41.617 40.800 0.021 0.000 0.996 120 D HN 0.277 nan 8.370 nan 0.000 0.505 121 V N 1.370 121.313 119.914 0.048 0.000 2.888 121 V HA 0.417 4.538 4.120 0.001 0.000 0.309 121 V C -0.541 175.598 176.094 0.075 0.000 1.114 121 V CA -0.768 61.572 62.300 0.065 0.000 0.940 121 V CB 3.055 34.919 31.823 0.068 0.000 1.021 121 V HN -0.116 nan 8.190 nan 0.000 0.426 122 I N 3.114 123.731 120.570 0.080 0.000 2.465 122 I HA 0.455 4.626 4.170 0.001 0.000 0.291 122 I C -0.622 175.546 176.117 0.085 0.000 1.014 122 I CA -0.447 60.908 61.300 0.092 0.000 1.093 122 I CB 2.092 40.147 38.000 0.093 0.000 1.267 122 I HN 0.709 nan 8.210 nan 0.000 0.431 123 N N 6.887 125.642 118.700 0.090 0.000 2.392 123 N HA 0.579 5.320 4.740 0.001 0.000 0.283 123 N C -1.273 174.292 175.510 0.091 0.000 1.003 123 N CA -0.474 52.625 53.050 0.081 0.000 0.892 123 N CB 1.229 39.759 38.487 0.072 0.000 1.193 123 N HN 0.492 nan 8.380 nan 0.000 0.487 124 M N 2.386 122.039 119.600 0.089 0.000 1.987 124 M HA 0.224 4.705 4.480 0.001 0.000 0.298 124 M C -0.569 175.792 176.300 0.103 0.000 0.892 124 M CA -0.445 54.914 55.300 0.100 0.000 0.885 124 M CB 1.463 34.124 32.600 0.101 0.000 1.469 124 M HN 0.405 nan 8.290 nan 0.000 0.389 125 S N 4.582 120.359 115.700 0.128 0.000 4.120 125 S HA 0.461 4.932 4.470 0.001 0.000 0.196 125 S C -0.524 174.179 174.600 0.172 0.000 1.447 125 S CA -0.454 57.841 58.200 0.158 0.000 0.939 125 S CB -0.858 62.454 63.200 0.187 0.000 1.496 125 S HN 0.540 nan 8.310 nan 0.000 0.460 126 L N -1.931 119.355 121.223 0.105 0.000 2.838 126 L HA 1.068 5.408 4.340 0.001 0.000 0.266 126 L C -0.355 176.553 176.870 0.064 0.000 1.040 126 L CA -0.832 54.046 54.840 0.063 0.000 0.906 126 L CB 0.818 42.907 42.059 0.050 0.000 1.501 126 L HN 0.174 nan 8.230 nan 0.000 0.407 127 G N -1.938 106.892 108.800 0.050 0.000 2.451 127 G HA2 0.735 4.696 3.960 0.001 0.000 0.292 127 G HA3 0.735 4.696 3.960 0.001 0.000 0.292 127 G C -1.512 173.437 174.900 0.082 0.000 1.427 127 G CA -0.089 45.059 45.100 0.080 0.000 0.792 127 G HN 1.197 nan 8.290 nan 0.000 0.498 128 G N -1.858 107.035 108.800 0.155 0.000 2.690 128 G HA2 0.711 4.672 3.960 0.001 0.000 0.291 128 G HA3 0.711 4.672 3.960 0.001 0.000 0.291 128 G C 0.734 175.763 174.900 0.215 0.000 1.403 128 G CA 0.462 45.655 45.100 0.155 0.000 0.864 128 G HN 1.588 nan 8.290 nan 0.000 0.480 129 A N -0.051 122.866 122.820 0.160 0.000 1.933 129 A HA 0.303 4.624 4.320 0.001 0.000 0.218 129 A C 1.701 179.421 177.584 0.227 0.000 1.175 129 A CA 2.003 54.138 52.037 0.164 0.000 0.628 129 A CB -0.579 18.477 19.000 0.093 0.000 0.814 129 A HN 1.645 nan 8.150 nan 0.000 0.444 130 S N -2.538 113.244 115.700 0.136 0.000 2.648 130 S HA 0.730 5.201 4.470 0.001 0.000 0.305 130 S C 0.375 174.737 174.600 -0.398 0.000 1.094 130 S CA -0.286 57.828 58.200 -0.144 0.000 0.983 130 S CB 1.551 64.712 63.200 -0.066 0.000 1.101 130 S HN 0.617 nan 8.310 nan 0.000 0.514 131 G N 0.175 108.410 108.800 -0.942 0.000 3.019 131 G HA2 0.759 4.720 3.960 0.001 0.000 0.152 131 G HA3 0.759 4.720 3.960 0.001 0.000 0.152 131 G C -0.458 174.070 174.900 -0.621 0.000 1.320 131 G CA -0.291 44.351 45.100 -0.764 0.000 1.013 131 G HN 1.940 nan 8.290 nan 0.000 0.593 132 S N -2.783 112.695 115.700 -0.371 0.000 2.675 132 S HA 0.289 4.760 4.470 0.001 0.000 0.297 132 S C 0.642 175.122 174.600 -0.199 0.000 1.035 132 S CA 0.584 58.578 58.200 -0.343 0.000 0.852 132 S CB 0.754 63.629 63.200 -0.543 0.000 1.051 132 S HN 1.293 nan 8.310 nan 0.000 0.451 133 T N 0.534 114.994 114.554 -0.156 0.000 2.759 133 T HA -0.069 4.282 4.350 0.001 0.000 0.269 133 T C 2.141 176.750 174.700 -0.151 0.000 1.042 133 T CA 1.635 63.654 62.100 -0.136 0.000 1.140 133 T CB -1.023 67.789 68.868 -0.094 0.000 0.864 133 T HN 1.364 nan 8.240 nan 0.000 0.455 134 A N 1.536 124.275 122.820 -0.134 0.000 1.908 134 A HA 0.018 4.339 4.320 0.001 0.000 0.218 134 A C 2.464 179.976 177.584 -0.120 0.000 1.181 134 A CA 1.930 53.902 52.037 -0.108 0.000 0.627 134 A CB -0.828 18.125 19.000 -0.079 0.000 0.818 134 A HN 0.577 nan 8.150 nan 0.000 0.445 135 M N -0.947 118.568 119.600 -0.142 0.000 2.156 135 M HA -0.103 4.377 4.480 0.001 0.000 0.264 135 M C 2.193 178.338 176.300 -0.259 0.000 1.067 135 M CA 2.126 57.365 55.300 -0.102 0.000 1.131 135 M CB -0.170 32.428 32.600 -0.005 0.000 1.368 135 M HN 0.450 nan 8.290 nan 0.000 0.416 136 K N -0.140 119.965 120.400 -0.492 0.000 2.057 136 K HA -0.243 4.078 4.320 0.001 0.000 0.207 136 K C 1.888 178.248 176.600 -0.401 0.000 1.049 136 K CA 1.853 57.625 56.287 -0.859 0.000 0.931 136 K CB -0.031 31.994 32.500 -0.792 0.000 0.714 136 K HN 0.326 nan 8.250 nan 0.000 0.440 137 Q N 0.007 119.662 119.800 -0.241 0.000 2.124 137 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 137 Q C 1.870 177.808 176.000 -0.104 0.000 0.977 137 Q CA 1.818 57.537 55.803 -0.140 0.000 0.850 137 Q CB -0.179 28.497 28.738 -0.103 0.000 0.901 137 Q HN 0.450 nan 8.270 nan 0.000 0.429 138 A N -0.152 122.607 122.820 -0.102 0.000 1.877 138 A HA -0.174 4.147 4.320 0.001 0.000 0.216 138 A C 2.209 179.771 177.584 -0.036 0.000 1.186 138 A CA 1.919 53.922 52.037 -0.057 0.000 0.620 138 A CB -1.104 17.871 19.000 -0.042 0.000 0.822 138 A HN 0.347 nan 8.150 nan 0.000 0.443 139 V N -1.954 117.927 119.914 -0.057 0.000 2.453 139 V HA -0.157 3.964 4.120 0.001 0.000 0.247 139 V C 1.766 177.872 176.094 0.020 0.000 1.048 139 V CA 2.269 64.563 62.300 -0.010 0.000 1.049 139 V CB -0.990 30.835 31.823 0.004 0.000 0.672 139 V HN 0.355 nan 8.190 nan 0.000 0.457 140 D N 1.100 121.485 120.400 -0.025 0.000 2.117 140 D HA -0.129 4.512 4.640 0.001 0.000 0.197 140 D C 2.132 178.473 176.300 0.068 0.000 0.987 140 D CA 1.919 55.944 54.000 0.042 0.000 0.829 140 D CB -0.467 40.322 40.800 -0.017 0.000 0.961 140 D HN 0.660 nan 8.370 nan 0.000 0.460 141 N N 0.148 118.857 118.700 0.016 0.000 2.142 141 N HA -0.075 4.665 4.740 0.001 0.000 0.186 141 N C 1.797 177.320 175.510 0.022 0.000 1.023 141 N CA 0.935 53.989 53.050 0.006 0.000 0.852 141 N CB 0.058 38.534 38.487 -0.018 0.000 0.998 141 N HN 0.057 nan 8.380 nan 0.000 0.424 142 A N 0.524 123.369 122.820 0.042 0.000 1.902 142 A HA -0.210 4.110 4.320 0.001 0.000 0.217 142 A C 2.004 179.652 177.584 0.108 0.000 1.181 142 A CA 1.185 53.254 52.037 0.054 0.000 0.623 142 A CB -0.897 18.140 19.000 0.062 0.000 0.818 142 A HN 0.458 nan 8.150 nan 0.000 0.443 143 Y N 0.585 120.877 120.300 -0.012 0.000 2.200 143 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 143 Y C 2.605 178.498 175.900 -0.012 0.000 1.137 143 Y CA 0.883 58.980 58.100 -0.006 0.000 1.163 143 Y CB -0.675 37.786 38.460 0.001 0.000 0.988 143 Y HN 0.290 nan 8.280 nan 0.000 0.518 144 A N -0.020 122.766 122.820 -0.056 0.000 2.121 144 A HA -0.078 4.243 4.320 0.001 0.000 0.218 144 A C 2.127 179.639 177.584 -0.120 0.000 1.154 144 A CA 0.906 52.855 52.037 -0.147 0.000 0.679 144 A CB -0.376 18.585 19.000 -0.064 0.000 0.795 144 A HN 0.311 nan 8.150 nan 0.000 0.458 145 R N -1.303 119.154 120.500 -0.072 0.000 2.297 145 R HA 0.094 4.435 4.340 0.001 0.000 0.197 145 R C 1.198 177.458 176.300 -0.068 0.000 0.943 145 R CA 0.832 56.895 56.100 -0.062 0.000 1.038 145 R CB -0.157 30.118 30.300 -0.042 0.000 0.957 145 R HN 0.784 nan 8.270 nan 0.000 0.484 146 G N 0.282 109.029 108.800 -0.089 0.000 2.168 146 G HA2 -0.217 3.744 3.960 0.001 0.000 0.197 146 G HA3 -0.217 3.744 3.960 0.001 0.000 0.197 146 G C -0.008 174.887 174.900 -0.007 0.000 0.997 146 G CA -0.040 45.015 45.100 -0.075 0.000 0.658 146 G HN 0.099 nan 8.290 nan 0.000 0.513 147 V N 1.243 121.182 119.914 0.041 0.000 2.509 147 V HA 0.527 4.648 4.120 0.001 0.000 0.284 147 V C 1.019 177.221 176.094 0.180 0.000 1.047 147 V CA -0.763 61.587 62.300 0.084 0.000 0.952 147 V CB 1.832 33.696 31.823 0.068 0.000 0.988 147 V HN 0.219 nan 8.190 nan 0.000 0.469 148 V N 5.903 125.901 119.914 0.140 0.000 2.427 148 V HA 0.196 4.317 4.120 0.001 0.000 0.268 148 V C 0.111 176.264 176.094 0.099 0.000 1.046 148 V CA -0.149 62.242 62.300 0.151 0.000 0.970 148 V CB 1.226 33.112 31.823 0.105 0.000 1.001 148 V HN 0.630 nan 8.190 nan 0.000 0.476 149 V N 6.534 126.486 119.914 0.062 0.000 2.370 149 V HA 0.488 4.608 4.120 0.001 0.000 0.283 149 V C -0.096 175.999 176.094 0.000 0.000 1.023 149 V CA -0.464 61.854 62.300 0.030 0.000 0.857 149 V CB 1.701 33.536 31.823 0.020 0.000 0.985 149 V HN 0.601 nan 8.190 nan 0.000 0.443 150 V N 3.595 123.527 119.914 0.030 0.000 2.604 150 V HA 0.954 5.075 4.120 0.001 0.000 0.305 150 V C 0.132 176.251 176.094 0.043 0.000 1.043 150 V CA -0.464 61.854 62.300 0.029 0.000 0.888 150 V CB 1.683 33.532 31.823 0.043 0.000 0.995 150 V HN 1.026 nan 8.190 nan 0.000 0.429 151 A N 2.861 125.701 122.820 0.033 0.000 2.539 151 A HA 0.954 5.275 4.320 0.001 0.000 0.296 151 A C -0.220 177.385 177.584 0.035 0.000 1.073 151 A CA -0.329 51.734 52.037 0.043 0.000 0.700 151 A CB 1.673 20.696 19.000 0.039 0.000 1.296 151 A HN 1.509 nan 8.150 nan 0.000 0.405 152 A N 0.433 123.284 122.820 0.051 0.000 2.440 152 A HA 0.552 4.873 4.320 0.001 0.000 0.251 152 A C 1.292 178.886 177.584 0.017 0.000 1.089 152 A CA 0.333 52.402 52.037 0.053 0.000 0.779 152 A CB 0.103 19.152 19.000 0.082 0.000 1.022 152 A HN 2.139 nan 8.150 nan 0.000 0.492 153 A N 2.014 124.836 122.820 0.002 0.000 1.968 153 A HA 0.463 4.784 4.320 0.001 0.000 0.217 153 A C 1.398 178.958 177.584 -0.040 0.000 1.169 153 A CA 1.606 53.615 52.037 -0.047 0.000 0.638 153 A CB -0.713 18.247 19.000 -0.067 0.000 0.812 153 A HN 2.766 nan 8.150 nan 0.000 0.446 154 G N -1.630 107.178 108.800 0.013 0.000 2.406 154 G HA2 0.089 4.049 3.960 0.001 0.000 0.680 154 G HA3 0.089 4.049 3.960 0.001 0.000 0.680 154 G C -0.960 173.985 174.900 0.075 0.000 1.338 154 G CA -0.281 44.833 45.100 0.023 0.000 0.941 154 G HN 0.223 nan 8.290 nan 0.000 0.633 155 N N 0.281 119.030 118.700 0.082 0.000 2.598 155 N HA 0.260 5.001 4.740 0.001 0.000 0.309 155 N C 0.725 176.305 175.510 0.117 0.000 1.645 155 N CA 0.089 53.237 53.050 0.162 0.000 0.936 155 N CB 1.306 39.844 38.487 0.085 0.000 1.323 155 N HN 0.352 nan 8.380 nan 0.000 0.497 156 S N -0.341 115.400 115.700 0.069 0.000 2.556 156 S HA 0.250 4.721 4.470 0.001 0.000 0.216 156 S C 1.370 175.996 174.600 0.044 0.000 0.970 156 S CA 0.053 58.280 58.200 0.045 0.000 0.912 156 S CB 0.428 63.636 63.200 0.014 0.000 0.790 156 S HN 0.699 nan 8.310 nan 0.000 0.504 157 G N 2.988 111.820 108.800 0.054 0.000 2.598 157 G HA2 -0.302 3.659 3.960 0.001 0.000 0.269 157 G HA3 -0.302 3.659 3.960 0.001 0.000 0.269 157 G C -0.422 174.486 174.900 0.014 0.000 1.289 157 G CA 0.010 45.130 45.100 0.033 0.000 0.926 157 G HN 0.750 nan 8.290 nan 0.000 0.567 158 N N -1.910 116.821 118.700 0.051 0.000 2.362 158 N HA 0.571 5.312 4.740 0.001 0.000 0.298 158 N C -0.517 175.053 175.510 0.100 0.000 1.048 158 N CA 0.021 53.125 53.050 0.092 0.000 0.858 158 N CB 2.286 40.907 38.487 0.222 0.000 1.218 158 N HN 0.679 nan 8.380 nan 0.000 0.488 159 S N 1.826 117.585 115.700 0.099 0.000 2.150 159 S HA 0.529 5.000 4.470 0.001 0.000 0.171 159 S C 0.871 175.525 174.600 0.089 0.000 1.620 159 S CA 0.198 58.445 58.200 0.079 0.000 1.190 159 S CB -1.164 62.070 63.200 0.056 0.000 1.102 159 S HN 1.123 nan 8.310 nan 0.000 0.464 160 G N 3.158 112.018 108.800 0.101 0.000 2.574 160 G HA2 -0.279 3.682 3.960 0.001 0.000 0.301 160 G HA3 -0.279 3.682 3.960 0.001 0.000 0.301 160 G C 0.704 175.641 174.900 0.062 0.000 1.166 160 G CA 0.442 45.586 45.100 0.073 0.000 0.971 160 G HN 0.932 nan 8.290 nan 0.000 0.542 161 S N 1.338 117.039 115.700 0.002 0.000 2.575 161 S HA 0.422 4.893 4.470 0.001 0.000 0.237 161 S C 0.503 175.160 174.600 0.095 0.000 0.975 161 S CA 0.751 58.897 58.200 -0.091 0.000 0.960 161 S CB 0.490 63.590 63.200 -0.167 0.000 0.822 161 S HN 0.768 nan 8.310 nan 0.000 0.472 162 T N 3.337 117.979 114.554 0.145 0.000 2.814 162 T HA 0.148 4.499 4.350 0.001 0.000 0.297 162 T C 0.108 174.901 174.700 0.156 0.000 0.956 162 T CA -0.268 61.908 62.100 0.126 0.000 1.123 162 T CB 0.305 69.216 68.868 0.071 0.000 0.902 162 T HN 0.343 nan 8.240 nan 0.000 0.528 163 N N 1.988 120.746 118.700 0.096 0.000 2.442 163 N HA 0.136 4.877 4.740 0.001 0.000 0.265 163 N C 0.903 176.370 175.510 -0.072 0.000 1.138 163 N CA -0.273 52.759 53.050 -0.030 0.000 0.956 163 N CB 0.546 39.020 38.487 -0.022 0.000 1.067 163 N HN 0.632 nan 8.380 nan 0.000 0.474 164 T N 1.325 115.796 114.554 -0.139 0.000 3.182 164 T HA 0.270 4.621 4.350 0.001 0.000 0.277 164 T C 0.442 175.065 174.700 -0.130 0.000 1.013 164 T CA -0.489 61.552 62.100 -0.099 0.000 0.900 164 T CB -0.127 68.701 68.868 -0.067 0.000 1.098 164 T HN 0.265 nan 8.240 nan 0.000 0.543 165 I N 3.047 123.502 120.570 -0.191 0.000 2.556 165 I HA 0.406 4.577 4.170 0.001 0.000 0.284 165 I C 1.294 177.258 176.117 -0.255 0.000 1.114 165 I CA -0.299 60.868 61.300 -0.222 0.000 1.418 165 I CB 0.102 37.939 38.000 -0.272 0.000 1.394 165 I HN 0.338 nan 8.210 nan 0.000 0.552 166 G N 5.906 114.582 108.800 -0.205 0.000 2.537 166 G HA2 0.417 4.378 3.960 0.001 0.000 0.297 166 G HA3 0.417 4.378 3.960 0.001 0.000 0.297 166 G C -1.269 173.414 174.900 -0.361 0.000 1.310 166 G CA -0.325 44.669 45.100 -0.178 0.000 1.027 166 G HN 0.431 nan 8.290 nan 0.000 0.505 167 Y N -0.272 119.970 120.300 -0.096 0.000 2.420 167 Y HA 0.359 4.910 4.550 0.002 0.000 0.334 167 Y C -1.126 174.778 175.900 0.006 0.000 1.094 167 Y CA -1.963 56.045 58.100 -0.153 0.000 1.126 167 Y CB 2.585 40.940 38.460 -0.176 0.000 1.217 167 Y HN 0.317 nan 8.280 nan 0.000 0.462 168 P HA -0.038 nan 4.420 nan 0.000 0.245 168 P C 0.814 178.105 177.300 -0.015 0.000 1.212 168 P CA 1.010 64.222 63.100 0.187 0.000 0.774 168 P CB 0.148 32.050 31.700 0.337 0.000 0.999 169 A N 1.277 124.037 122.820 -0.099 0.000 1.986 169 A HA -0.207 4.114 4.320 0.001 0.000 0.220 169 A C 2.341 179.780 177.584 -0.242 0.000 1.171 169 A CA 1.705 53.661 52.037 -0.134 0.000 0.640 169 A CB -1.196 17.732 19.000 -0.120 0.000 0.811 169 A HN 0.154 nan 8.150 nan 0.000 0.451 170 K N -1.657 118.441 120.400 -0.503 0.000 2.283 170 K HA -0.078 4.243 4.320 0.001 0.000 0.202 170 K C -0.519 175.874 176.600 -0.346 0.000 1.048 170 K CA 0.184 56.130 56.287 -0.568 0.000 0.948 170 K CB -0.169 31.688 32.500 -1.071 0.000 0.742 170 K HN 0.502 nan 8.250 nan 0.000 0.458 171 Y N 1.959 122.202 120.300 -0.095 0.000 2.511 171 Y HA -0.085 4.466 4.550 0.001 0.000 0.332 171 Y C 1.177 177.041 175.900 -0.061 0.000 1.177 171 Y CA -0.644 57.447 58.100 -0.015 0.000 1.422 171 Y CB 0.435 38.914 38.460 0.031 0.000 1.271 171 Y HN 0.200 nan 8.280 nan 0.000 0.550 172 D N -0.980 119.496 120.400 0.126 0.000 2.392 172 D HA -0.134 4.507 4.640 0.001 0.000 0.228 172 D C 0.996 177.262 176.300 -0.058 0.000 1.003 172 D CA 1.028 55.043 54.000 0.026 0.000 0.917 172 D CB -0.399 40.427 40.800 0.043 0.000 0.890 172 D HN 0.417 nan 8.370 nan 0.000 0.532 173 S N -0.947 114.706 115.700 -0.078 0.000 2.556 173 S HA 0.290 4.761 4.470 0.001 0.000 0.216 173 S C 0.506 174.820 174.600 -0.476 0.000 0.970 173 S CA -0.629 57.357 58.200 -0.356 0.000 0.912 173 S CB 0.237 63.380 63.200 -0.094 0.000 0.790 173 S HN 0.060 nan 8.310 nan 0.000 0.504 174 V N 1.885 121.674 119.914 -0.208 0.000 2.680 174 V HA 0.481 4.602 4.120 0.001 0.000 0.309 174 V C -0.313 175.709 176.094 -0.119 0.000 1.052 174 V CA -1.076 61.143 62.300 -0.136 0.000 0.908 174 V CB 1.798 33.623 31.823 0.003 0.000 1.001 174 V HN 0.359 nan 8.190 nan 0.000 0.431 175 I N 3.468 123.983 120.570 -0.092 0.000 2.322 175 I HA 0.441 4.612 4.170 0.001 0.000 0.292 175 I C 0.747 176.841 176.117 -0.038 0.000 1.060 175 I CA -0.074 61.191 61.300 -0.059 0.000 1.309 175 I CB 1.096 39.077 38.000 -0.031 0.000 1.415 175 I HN 0.733 nan 8.210 nan 0.000 0.492 176 A N 7.423 130.212 122.820 -0.052 0.000 2.347 176 A HA 0.541 4.862 4.320 0.001 0.000 0.287 176 A C -0.193 177.370 177.584 -0.035 0.000 1.199 176 A CA -0.326 51.677 52.037 -0.057 0.000 0.851 176 A CB 0.239 19.180 19.000 -0.100 0.000 1.118 176 A HN 0.499 nan 8.150 nan 0.000 0.525 177 V N 3.170 123.078 119.914 -0.011 0.000 2.435 177 V HA 0.648 4.769 4.120 0.001 0.000 0.290 177 V C 1.013 177.114 176.094 0.012 0.000 1.030 177 V CA -0.018 62.289 62.300 0.011 0.000 0.881 177 V CB 1.361 33.210 31.823 0.044 0.000 0.983 177 V HN 1.059 nan 8.190 nan 0.000 0.445 178 G N 2.560 111.362 108.800 0.002 0.000 2.552 178 G HA2 0.748 4.709 3.960 0.001 0.000 0.318 178 G HA3 0.748 4.709 3.960 0.001 0.000 0.318 178 G C -0.684 174.229 174.900 0.022 0.000 1.240 178 G CA -0.327 44.768 45.100 -0.008 0.000 1.002 178 G HN 1.096 nan 8.290 nan 0.000 0.493 179 A N -0.740 122.077 122.820 -0.004 0.000 2.343 179 A HA 0.752 5.073 4.320 0.001 0.000 0.316 179 A C -0.108 177.439 177.584 -0.061 0.000 1.104 179 A CA -0.422 51.622 52.037 0.012 0.000 0.768 179 A CB 1.441 20.518 19.000 0.128 0.000 1.213 179 A HN 1.842 nan 8.150 nan 0.000 0.456 180 V N -0.062 119.857 119.914 0.007 0.000 3.113 180 V HA 0.884 5.005 4.120 0.001 0.000 0.316 180 V C -0.407 175.729 176.094 0.070 0.000 1.125 180 V CA -0.667 61.642 62.300 0.016 0.000 1.026 180 V CB 1.733 33.587 31.823 0.052 0.000 1.080 180 V HN 0.946 nan 8.190 nan 0.000 0.444 181 D N 0.234 120.660 120.400 0.043 0.000 2.567 181 D HA 0.356 4.997 4.640 0.001 0.000 0.275 181 D C 1.233 177.488 176.300 -0.076 0.000 1.195 181 D CA 0.117 54.141 54.000 0.040 0.000 1.087 181 D CB 0.627 41.407 40.800 -0.033 0.000 1.165 181 D HN 0.711 nan 8.370 nan 0.000 0.609 182 S N -1.312 114.099 115.700 -0.482 0.000 2.507 182 S HA -0.109 4.362 4.470 0.001 0.000 0.235 182 S C 0.814 175.251 174.600 -0.271 0.000 0.988 182 S CA 0.249 57.998 58.200 -0.751 0.000 0.944 182 S CB -0.598 61.894 63.200 -1.180 0.000 0.762 182 S HN 0.437 nan 8.310 nan 0.000 0.526 183 N N 1.093 119.694 118.700 -0.165 0.000 2.322 183 N HA 0.194 4.935 4.740 0.001 0.000 0.194 183 N C -0.123 175.357 175.510 -0.049 0.000 1.126 183 N CA 0.489 53.484 53.050 -0.091 0.000 0.845 183 N CB 0.275 38.716 38.487 -0.076 0.000 0.976 183 N HN 0.336 nan 8.380 nan 0.000 0.475 184 S N 0.052 115.735 115.700 -0.029 0.000 3.490 184 S HA -0.179 4.292 4.470 0.001 0.000 0.301 184 S C -0.131 174.473 174.600 0.007 0.000 1.233 184 S CA 0.422 58.622 58.200 0.001 0.000 0.914 184 S CB -1.841 61.352 63.200 -0.011 0.000 1.047 184 S HN 0.568 nan 8.310 nan 0.000 0.602 185 N N 0.779 119.482 118.700 0.004 0.000 2.487 185 N HA 0.348 5.089 4.740 0.001 0.000 0.292 185 N C 0.025 175.558 175.510 0.039 0.000 1.108 185 N CA -0.853 52.217 53.050 0.034 0.000 0.956 185 N CB 0.610 39.096 38.487 -0.001 0.000 1.176 185 N HN 0.265 nan 8.380 nan 0.000 0.484 186 R N 1.519 122.081 120.500 0.103 0.000 2.538 186 R HA 0.114 4.455 4.340 0.001 0.000 0.282 186 R C -0.567 175.628 176.300 -0.175 0.000 1.009 186 R CA -0.305 55.763 56.100 -0.052 0.000 1.063 186 R CB 0.255 30.421 30.300 -0.223 0.000 0.945 186 R HN 0.594 nan 8.270 nan 0.000 0.414 187 A N 3.769 126.399 122.820 -0.318 0.000 2.409 187 A HA 0.151 4.471 4.320 0.001 0.000 0.262 187 A C 1.123 178.347 177.584 -0.599 0.000 1.113 187 A CA -0.243 51.459 52.037 -0.559 0.000 0.790 187 A CB 0.797 19.146 19.000 -1.084 0.000 1.046 187 A HN 1.000 nan 8.150 nan 0.000 0.496 188 S N 1.461 116.932 115.700 -0.383 0.000 2.387 188 S HA -0.239 4.232 4.470 0.001 0.000 0.230 188 S C 1.395 175.908 174.600 -0.145 0.000 1.035 188 S CA 2.303 60.388 58.200 -0.192 0.000 1.014 188 S CB -0.668 62.502 63.200 -0.050 0.000 0.836 188 S HN 0.963 nan 8.310 nan 0.000 0.466 189 F N 1.784 121.734 119.950 -0.001 0.000 2.407 189 F HA 0.326 4.853 4.527 0.001 0.000 0.299 189 F C 1.111 176.902 175.800 -0.014 0.000 1.097 189 F CA -0.303 57.696 58.000 -0.002 0.000 1.422 189 F CB -1.104 37.899 39.000 0.005 0.000 1.067 189 F HN -0.057 nan 8.300 nan 0.000 0.539 190 S N 1.475 117.012 115.700 -0.272 0.000 2.596 190 S HA 0.075 4.546 4.470 0.001 0.000 0.298 190 S C 0.558 175.117 174.600 -0.068 0.000 1.255 190 S CA -0.356 57.778 58.200 -0.110 0.000 1.083 190 S CB -0.200 62.837 63.200 -0.272 0.000 0.837 190 S HN 0.401 nan 8.310 nan 0.000 0.499 191 S N 2.758 118.438 115.700 -0.034 0.000 2.576 191 S HA 0.344 4.815 4.470 0.001 0.000 0.272 191 S C 0.109 174.577 174.600 -0.220 0.000 1.352 191 S CA -0.285 57.855 58.200 -0.101 0.000 1.021 191 S CB 0.743 63.889 63.200 -0.091 0.000 0.887 191 S HN 0.841 nan 8.310 nan 0.000 0.542 192 V N -1.021 118.693 119.914 -0.333 0.000 3.001 192 V HA 1.099 5.219 4.120 0.001 0.000 0.314 192 V C 0.079 175.639 176.094 -0.889 0.000 1.099 192 V CA -0.150 61.748 62.300 -0.669 0.000 0.989 192 V CB 1.290 32.628 31.823 -0.808 0.000 1.040 192 V HN 1.213 nan 8.190 nan 0.000 0.434 193 G N 0.201 108.210 108.800 -1.320 0.000 2.350 193 G HA2 0.587 4.548 3.960 0.001 0.000 0.305 193 G HA3 0.587 4.548 3.960 0.001 0.000 0.305 193 G C 0.275 174.886 174.900 -0.480 0.000 1.479 193 G CA -0.147 44.403 45.100 -0.917 0.000 0.949 193 G HN 1.739 nan 8.290 nan 0.000 0.651 194 A N -0.380 122.360 122.820 -0.132 0.000 1.986 194 A HA 0.016 4.337 4.320 0.001 0.000 0.220 194 A C 1.886 179.430 177.584 -0.067 0.000 1.171 194 A CA 2.596 54.626 52.037 -0.013 0.000 0.640 194 A CB -0.332 18.696 19.000 0.047 0.000 0.811 194 A HN 0.736 nan 8.150 nan 0.000 0.451 195 E N -0.941 119.187 120.200 -0.121 0.000 2.435 195 E HA 0.104 4.455 4.350 0.001 0.000 0.195 195 E C 0.365 176.894 176.600 -0.119 0.000 1.029 195 E CA -0.286 56.046 56.400 -0.114 0.000 0.865 195 E CB -0.208 29.403 29.700 -0.149 0.000 0.833 195 E HN 0.474 nan 8.360 nan 0.000 0.510 196 L N 1.418 122.547 121.223 -0.157 0.000 2.601 196 L HA -0.087 4.254 4.340 0.001 0.000 0.277 196 L C 1.053 177.879 176.870 -0.073 0.000 1.219 196 L CA 0.916 55.674 54.840 -0.138 0.000 0.915 196 L CB 0.591 42.533 42.059 -0.195 0.000 1.160 196 L HN 0.023 nan 8.230 nan 0.000 0.494 197 E N 3.476 123.647 120.200 -0.049 0.000 2.134 197 E HA 0.187 4.537 4.350 0.001 0.000 0.194 197 E C -0.175 176.428 176.600 0.006 0.000 0.937 197 E CA 0.750 57.139 56.400 -0.018 0.000 0.874 197 E CB 0.564 30.251 29.700 -0.022 0.000 0.853 197 E HN 0.569 nan 8.360 nan 0.000 0.471 198 V N -1.769 118.149 119.914 0.007 0.000 3.182 198 V HA 0.587 4.708 4.120 0.001 0.000 0.308 198 V C -0.729 175.381 176.094 0.026 0.000 1.240 198 V CA -1.195 61.120 62.300 0.025 0.000 1.063 198 V CB 1.924 33.765 31.823 0.030 0.000 1.076 198 V HN -0.004 nan 8.190 nan 0.000 0.446 199 M N 1.193 120.816 119.600 0.037 0.000 2.591 199 M HA 0.954 5.435 4.480 0.001 0.000 0.306 199 M C -0.288 176.026 176.300 0.024 0.000 1.190 199 M CA -0.383 54.940 55.300 0.038 0.000 0.889 199 M CB 1.815 34.457 32.600 0.069 0.000 1.728 199 M HN 1.350 nan 8.290 nan 0.000 0.458 200 A N 1.921 124.747 122.820 0.009 0.000 2.609 200 A HA 0.888 5.209 4.320 0.001 0.000 0.291 200 A C -2.906 174.611 177.584 -0.112 0.000 1.096 200 A CA -1.420 50.581 52.037 -0.059 0.000 0.684 200 A CB 1.316 20.308 19.000 -0.013 0.000 1.282 200 A HN 0.500 nan 8.150 nan 0.000 0.412 201 P HA 0.243 nan 4.420 nan 0.000 0.263 201 P C 0.710 177.976 177.300 -0.057 0.000 1.195 201 P CA 1.162 64.136 63.100 -0.211 0.000 0.762 201 P CB 0.782 32.144 31.700 -0.563 0.000 0.799 202 G N 1.953 110.845 108.800 0.153 0.000 3.040 202 G HA2 0.395 4.356 3.960 0.001 0.000 0.214 202 G HA3 0.395 4.356 3.960 0.001 0.000 0.214 202 G C -0.017 175.110 174.900 0.378 0.000 1.093 202 G CA 0.248 45.507 45.100 0.265 0.000 0.931 202 G HN 0.675 nan 8.290 nan 0.000 0.632 203 A N 0.017 123.063 122.820 0.378 0.000 2.304 203 A HA 0.655 4.976 4.320 0.001 0.000 0.323 203 A C 1.166 178.963 177.584 0.355 0.000 1.195 203 A CA 0.273 52.538 52.037 0.381 0.000 0.826 203 A CB 0.591 19.778 19.000 0.313 0.000 1.184 203 A HN 1.693 nan 8.150 nan 0.000 0.496 204 G N 1.030 109.997 108.800 0.279 0.000 2.246 204 G HA2 -0.104 3.857 3.960 0.001 0.000 0.273 204 G HA3 -0.104 3.857 3.960 0.001 0.000 0.273 204 G C -0.002 175.116 174.900 0.364 0.000 1.055 204 G CA 0.192 45.462 45.100 0.283 0.000 0.851 204 G HN 1.364 nan 8.290 nan 0.000 0.500 205 V N 0.883 120.979 119.914 0.304 0.000 2.408 205 V HA 0.393 4.514 4.120 0.001 0.000 0.267 205 V C 0.373 176.690 176.094 0.372 0.000 1.047 205 V CA -0.845 61.624 62.300 0.283 0.000 0.937 205 V CB 0.833 32.822 31.823 0.276 0.000 0.999 205 V HN 0.350 nan 8.190 nan 0.000 0.472 206 Y N 4.653 125.032 120.300 0.131 0.000 2.316 206 Y HA 0.604 5.155 4.550 0.001 0.000 0.331 206 Y C 0.448 176.310 175.900 -0.064 0.000 1.083 206 Y CA 0.542 58.701 58.100 0.099 0.000 1.206 206 Y CB 1.425 39.933 38.460 0.080 0.000 1.195 206 Y HN 0.707 nan 8.280 nan 0.000 0.497 207 S N 2.026 117.434 115.700 -0.487 0.000 2.703 207 S HA 0.415 4.886 4.470 0.001 0.000 0.273 207 S C -1.192 173.147 174.600 -0.435 0.000 1.178 207 S CA -0.413 57.422 58.200 -0.608 0.000 0.838 207 S CB 0.409 62.991 63.200 -1.029 0.000 1.178 207 S HN 0.819 nan 8.310 nan 0.000 0.494 208 T N 0.893 115.245 114.554 -0.336 0.000 2.940 208 T HA 0.462 4.813 4.350 0.001 0.000 0.309 208 T C -0.885 173.707 174.700 -0.181 0.000 1.056 208 T CA 0.175 62.038 62.100 -0.394 0.000 1.137 208 T CB 0.249 68.704 68.868 -0.690 0.000 0.976 208 T HN 0.521 nan 8.240 nan 0.000 0.547 209 Y N 2.422 122.539 120.300 -0.306 0.000 2.470 209 Y HA 0.438 4.988 4.550 0.001 0.000 0.341 209 Y C -2.730 173.140 175.900 -0.051 0.000 1.021 209 Y CA -2.634 55.406 58.100 -0.101 0.000 1.025 209 Y CB 2.087 40.535 38.460 -0.020 0.000 1.266 209 Y HN 0.532 nan 8.280 nan 0.000 0.448 210 P HA -0.037 nan 4.420 nan 0.000 0.261 210 P C -0.596 176.619 177.300 -0.142 0.000 1.158 210 P CA 1.892 64.828 63.100 -0.275 0.000 0.758 210 P CB 0.183 31.643 31.700 -0.400 0.000 0.763 211 T N 1.705 116.200 114.554 -0.098 0.000 3.875 211 T HA -0.174 4.177 4.350 0.001 0.000 0.381 211 T C 0.237 174.852 174.700 -0.142 0.000 0.760 211 T CA 0.490 62.530 62.100 -0.100 0.000 2.040 211 T CB -2.796 66.025 68.868 -0.079 0.000 1.778 211 T HN 0.811 nan 8.240 nan 0.000 0.822 212 N N -1.095 117.450 118.700 -0.257 0.000 2.710 212 N HA -0.208 4.533 4.740 0.001 0.000 0.249 212 N C 0.224 175.462 175.510 -0.453 0.000 1.059 212 N CA 1.228 53.927 53.050 -0.586 0.000 0.720 212 N CB -0.604 37.642 38.487 -0.401 0.000 0.983 212 N HN 0.813 nan 8.380 nan 0.000 0.544 213 T N -1.381 112.996 114.554 -0.296 0.000 2.676 213 T HA 0.709 5.060 4.350 0.001 0.000 0.269 213 T C -1.740 172.539 174.700 -0.701 0.000 0.952 213 T CA -0.416 61.489 62.100 -0.324 0.000 1.040 213 T CB 0.916 69.773 68.868 -0.018 0.000 1.352 213 T HN 0.152 nan 8.240 nan 0.000 0.554 214 Y N -0.400 119.951 120.300 0.086 0.000 2.470 214 Y HA 0.732 5.283 4.550 0.002 0.000 0.341 214 Y C 0.035 175.854 175.900 -0.135 0.000 1.021 214 Y CA -0.933 57.065 58.100 -0.170 0.000 1.025 214 Y CB 2.151 40.318 38.460 -0.488 0.000 1.266 214 Y HN 0.868 nan 8.280 nan 0.000 0.448 215 A N 0.736 123.505 122.820 -0.086 0.000 2.566 215 A HA 0.866 5.187 4.320 0.001 0.000 0.292 215 A C -1.158 176.518 177.584 0.154 0.000 1.112 215 A CA -0.901 51.115 52.037 -0.036 0.000 0.707 215 A CB 1.431 20.116 19.000 -0.526 0.000 1.302 215 A HN 0.549 nan 8.150 nan 0.000 0.409 216 T N 1.500 116.159 114.554 0.175 0.000 2.767 216 T HA 0.593 4.943 4.350 0.001 0.000 0.284 216 T C -0.836 173.861 174.700 -0.005 0.000 0.973 216 T CA -0.021 62.216 62.100 0.228 0.000 0.996 216 T CB 0.380 69.385 68.868 0.229 0.000 0.927 216 T HN 0.371 nan 8.240 nan 0.000 0.456 217 L N 3.638 124.822 121.223 -0.065 0.000 2.333 217 L HA 0.632 4.972 4.340 0.001 0.000 0.263 217 L C -0.282 176.545 176.870 -0.071 0.000 1.014 217 L CA -0.818 53.888 54.840 -0.223 0.000 0.820 217 L CB 2.178 43.874 42.059 -0.605 0.000 1.352 217 L HN 0.467 nan 8.230 nan 0.000 0.421 218 N N 0.067 118.700 118.700 -0.111 0.000 2.319 218 N HA 0.884 5.625 4.740 0.001 0.000 0.305 218 N C -0.575 174.763 175.510 -0.286 0.000 1.103 218 N CA -0.180 52.807 53.050 -0.105 0.000 0.815 218 N CB 2.243 40.628 38.487 -0.170 0.000 1.288 218 N HN 0.792 nan 8.380 nan 0.000 0.493 219 G N -0.769 107.883 108.800 -0.247 0.000 2.352 219 G HA2 0.200 4.161 3.960 0.001 0.000 0.305 219 G HA3 0.200 4.161 3.960 0.001 0.000 0.305 219 G C -0.510 174.487 174.900 0.161 0.000 1.537 219 G CA -0.608 44.344 45.100 -0.247 0.000 0.959 219 G HN 0.602 nan 8.290 nan 0.000 0.668 223 A N -0.387 122.578 122.820 0.242 0.000 1.872 223 A HA -0.017 4.304 4.320 0.001 0.000 0.214 223 A C 2.150 179.876 177.584 0.237 0.000 1.187 223 A CA 2.293 54.477 52.037 0.244 0.000 0.614 223 A CB -0.924 18.166 19.000 0.149 0.000 0.826 223 A HN 0.448 nan 8.150 nan 0.000 0.442 224 S N 0.196 115.989 115.700 0.155 0.000 2.368 224 S HA -0.128 4.343 4.470 0.001 0.000 0.226 224 S C -0.045 174.614 174.600 0.097 0.000 1.044 224 S CA 1.914 60.181 58.200 0.111 0.000 1.062 224 S CB -0.900 62.353 63.200 0.089 0.000 0.931 224 S HN 0.508 nan 8.310 nan 0.000 0.440 225 P HA -0.080 nan 4.420 nan 0.000 0.225 225 P C 0.436 177.708 177.300 -0.047 0.000 1.148 225 P CA 1.291 64.383 63.100 -0.013 0.000 0.779 225 P CB -0.307 31.348 31.700 -0.076 0.000 0.780 226 H N -0.692 118.390 119.070 0.019 0.000 2.395 226 H HA -0.034 4.522 4.556 0.001 0.000 0.299 226 H C 2.025 177.367 175.328 0.024 0.000 1.070 226 H CA 1.150 57.206 56.048 0.013 0.000 1.356 226 H CB -0.562 29.205 29.762 0.008 0.000 1.401 226 H HN -0.100 nan 8.280 nan 0.000 0.524 227 V N 0.429 120.435 119.914 0.153 0.000 2.453 227 V HA -0.179 3.942 4.120 0.001 0.000 0.247 227 V C 2.524 178.661 176.094 0.073 0.000 1.048 227 V CA 1.397 63.756 62.300 0.098 0.000 1.049 227 V CB -0.843 31.027 31.823 0.080 0.000 0.672 227 V HN 0.547 nan 8.190 nan 0.000 0.457 228 A N 0.841 123.700 122.820 0.064 0.000 1.877 228 A HA -0.115 4.206 4.320 0.001 0.000 0.216 228 A C 2.424 180.038 177.584 0.050 0.000 1.186 228 A CA 2.059 54.129 52.037 0.055 0.000 0.620 228 A CB -1.275 17.755 19.000 0.050 0.000 0.822 228 A HN 0.514 nan 8.150 nan 0.000 0.443 229 G N -0.628 108.195 108.800 0.038 0.000 2.418 229 G HA2 0.010 3.971 3.960 0.001 0.000 0.217 229 G HA3 0.010 3.971 3.960 0.001 0.000 0.217 229 G C 1.744 176.675 174.900 0.052 0.000 1.158 229 G CA 1.463 46.583 45.100 0.034 0.000 0.771 229 G HN 0.817 nan 8.290 nan 0.000 0.545 230 A N 1.226 124.084 122.820 0.063 0.000 1.902 230 A HA 0.238 4.559 4.320 0.001 0.000 0.217 230 A C 2.819 180.438 177.584 0.058 0.000 1.181 230 A CA 2.270 54.347 52.037 0.066 0.000 0.623 230 A CB -0.793 18.251 19.000 0.073 0.000 0.818 230 A HN 0.803 nan 8.150 nan 0.000 0.443 231 A N -0.168 122.687 122.820 0.058 0.000 1.933 231 A HA 0.140 4.461 4.320 0.001 0.000 0.218 231 A C 2.483 180.099 177.584 0.054 0.000 1.175 231 A CA 2.095 54.166 52.037 0.056 0.000 0.628 231 A CB -0.948 18.088 19.000 0.059 0.000 0.814 231 A HN 1.062 nan 8.150 nan 0.000 0.444 232 A N -0.281 122.573 122.820 0.056 0.000 1.930 232 A HA -0.006 4.315 4.320 0.001 0.000 0.217 232 A C 2.157 179.776 177.584 0.057 0.000 1.175 232 A CA 1.424 53.495 52.037 0.058 0.000 0.627 232 A CB -0.546 18.490 19.000 0.060 0.000 0.815 232 A HN 0.476 nan 8.150 nan 0.000 0.443 233 L N -0.603 120.655 121.223 0.058 0.000 2.056 233 L HA -0.164 4.177 4.340 0.001 0.000 0.207 233 L C 2.483 179.361 176.870 0.014 0.000 1.078 233 L CA 1.198 56.075 54.840 0.061 0.000 0.749 233 L CB -0.560 41.542 42.059 0.072 0.000 0.901 233 L HN 0.372 nan 8.230 nan 0.000 0.433 234 I N -0.209 120.374 120.570 0.023 0.000 2.179 234 I HA -0.324 3.846 4.170 0.001 0.000 0.242 234 I C 2.457 178.587 176.117 0.020 0.000 1.088 234 I CA 1.429 62.745 61.300 0.027 0.000 1.357 234 I CB -0.260 37.772 38.000 0.054 0.000 1.051 234 I HN 0.224 nan 8.210 nan 0.000 0.409 235 L N 0.452 121.693 121.223 0.030 0.000 2.131 235 L HA -0.188 4.153 4.340 0.001 0.000 0.210 235 L C 2.784 179.661 176.870 0.012 0.000 1.092 235 L CA 1.618 56.478 54.840 0.032 0.000 0.759 235 L CB -0.539 41.544 42.059 0.040 0.000 0.903 235 L HN 0.395 nan 8.230 nan 0.000 0.435 236 S N -0.601 115.106 115.700 0.011 0.000 2.406 236 S HA -0.212 4.258 4.470 0.001 0.000 0.228 236 S C 1.949 176.520 174.600 -0.048 0.000 1.020 236 S CA 0.946 59.174 58.200 0.047 0.000 0.965 236 S CB -0.145 63.134 63.200 0.132 0.000 0.798 236 S HN 0.357 nan 8.310 nan 0.000 0.488 237 K N 0.990 121.184 120.400 -0.344 0.000 2.076 237 K HA -0.009 4.312 4.320 0.001 0.000 0.204 237 K C -0.087 176.099 176.600 -0.691 0.000 1.051 237 K CA 0.967 56.659 56.287 -0.992 0.000 0.949 237 K CB -0.012 31.671 32.500 -1.362 0.000 0.726 237 K HN 0.551 nan 8.250 nan 0.000 0.443 238 H N -0.144 118.802 119.070 -0.207 0.000 2.423 238 H HA 0.202 4.759 4.556 0.001 0.000 0.237 238 H C -2.227 173.066 175.328 -0.059 0.000 1.391 238 H CA -1.964 54.015 56.048 -0.114 0.000 1.453 238 H CB 1.604 31.305 29.762 -0.102 0.000 1.484 238 H HN 0.167 nan 8.280 nan 0.000 0.505 239 P HA -0.195 nan 4.420 nan 0.000 0.219 239 P C 0.898 178.221 177.300 0.037 0.000 1.146 239 P CA 1.328 64.451 63.100 0.038 0.000 0.808 239 P CB 0.221 31.940 31.700 0.031 0.000 0.779 240 N N -1.289 117.439 118.700 0.047 0.000 2.309 240 N HA -0.078 4.663 4.740 0.001 0.000 0.182 240 N C 0.260 175.776 175.510 0.009 0.000 1.018 240 N CA 0.430 53.496 53.050 0.027 0.000 0.876 240 N CB -1.025 37.480 38.487 0.030 0.000 0.972 240 N HN -0.043 nan 8.380 nan 0.000 0.434 241 L N 1.528 122.759 121.223 0.012 0.000 2.506 241 L HA 0.072 4.413 4.340 0.001 0.000 0.281 241 L C 0.901 177.765 176.870 -0.011 0.000 1.228 241 L CA -0.254 54.578 54.840 -0.013 0.000 0.850 241 L CB 0.342 42.390 42.059 -0.018 0.000 1.110 241 L HN 0.353 nan 8.230 nan 0.000 0.496 242 S N 1.070 116.756 115.700 -0.024 0.000 2.693 242 S HA 0.617 5.088 4.470 0.001 0.000 0.276 242 S C 1.085 175.675 174.600 -0.016 0.000 1.192 242 S CA -0.224 57.955 58.200 -0.035 0.000 0.994 242 S CB 1.146 64.312 63.200 -0.057 0.000 1.012 242 S HN 0.686 nan 8.310 nan 0.000 0.550 243 A N 1.542 124.347 122.820 -0.026 0.000 1.902 243 A HA -0.050 4.271 4.320 0.001 0.000 0.217 243 A C 2.412 180.066 177.584 0.116 0.000 1.181 243 A CA 2.026 54.094 52.037 0.052 0.000 0.623 243 A CB -1.735 17.307 19.000 0.070 0.000 0.818 243 A HN 1.336 nan 8.150 nan 0.000 0.443 244 S N -0.465 115.257 115.700 0.036 0.000 2.419 244 S HA -0.230 4.241 4.470 0.001 0.000 0.233 244 S C 1.886 176.528 174.600 0.070 0.000 1.016 244 S CA 1.396 59.664 58.200 0.114 0.000 0.974 244 S CB -0.470 62.744 63.200 0.024 0.000 0.786 244 S HN 0.699 nan 8.310 nan 0.000 0.492 245 Q N 0.533 120.347 119.800 0.022 0.000 2.083 245 Q HA 0.034 4.375 4.340 0.001 0.000 0.198 245 Q C 2.375 178.381 176.000 0.009 0.000 0.969 245 Q CA 1.360 57.164 55.803 0.002 0.000 0.838 245 Q CB -0.380 28.341 28.738 -0.028 0.000 0.900 245 Q HN 0.487 nan 8.270 nan 0.000 0.436 246 V N 1.037 120.967 119.914 0.026 0.000 2.343 246 V HA -0.290 3.831 4.120 0.001 0.000 0.247 246 V C 2.345 178.467 176.094 0.048 0.000 1.051 246 V CA 1.969 64.290 62.300 0.034 0.000 1.036 246 V CB -0.569 31.284 31.823 0.049 0.000 0.654 246 V HN 0.314 nan 8.190 nan 0.000 0.451 247 R N 0.332 120.877 120.500 0.075 0.000 2.080 247 R HA -0.244 4.097 4.340 0.001 0.000 0.236 247 R C 2.238 178.570 176.300 0.052 0.000 1.137 247 R CA 2.365 58.508 56.100 0.073 0.000 0.943 247 R CB -0.410 29.958 30.300 0.113 0.000 0.846 247 R HN 0.559 nan 8.270 nan 0.000 0.431 248 N N 0.165 118.896 118.700 0.051 0.000 2.223 248 N HA -0.134 4.607 4.740 0.001 0.000 0.185 248 N C 1.651 177.175 175.510 0.023 0.000 1.016 248 N CA 1.353 54.425 53.050 0.035 0.000 0.863 248 N CB 0.070 38.575 38.487 0.029 0.000 0.983 248 N HN 0.202 nan 8.380 nan 0.000 0.429 249 R N -0.299 120.210 120.500 0.015 0.000 2.092 249 R HA 0.002 4.343 4.340 0.001 0.000 0.231 249 R C 2.088 178.401 176.300 0.021 0.000 1.119 249 R CA 0.922 57.026 56.100 0.007 0.000 0.970 249 R CB -0.297 29.997 30.300 -0.010 0.000 0.864 249 R HN 0.277 nan 8.270 nan 0.000 0.440 250 L N 0.371 121.612 121.223 0.030 0.000 2.056 250 L HA -0.174 4.167 4.340 0.001 0.000 0.207 250 L C 2.574 179.466 176.870 0.036 0.000 1.078 250 L CA 1.635 56.496 54.840 0.035 0.000 0.749 250 L CB -0.440 41.643 42.059 0.040 0.000 0.901 250 L HN 0.302 nan 8.230 nan 0.000 0.433 251 S N -1.932 113.789 115.700 0.035 0.000 2.414 251 S HA -0.077 4.394 4.470 0.001 0.000 0.227 251 S C 2.020 176.645 174.600 0.042 0.000 1.022 251 S CA 0.917 59.140 58.200 0.038 0.000 0.958 251 S CB -0.160 63.061 63.200 0.035 0.000 0.797 251 S HN 0.273 nan 8.310 nan 0.000 0.493 252 S N 2.123 117.844 115.700 0.035 0.000 2.387 252 S HA -0.037 4.434 4.470 0.001 0.000 0.226 252 S C 2.024 176.645 174.600 0.035 0.000 1.026 252 S CA 1.460 59.679 58.200 0.033 0.000 0.972 252 S CB -0.662 62.551 63.200 0.022 0.000 0.814 252 S HN 0.913 nan 8.310 nan 0.000 0.477 253 T N 0.151 114.724 114.554 0.033 0.000 3.144 253 T HA 0.548 4.899 4.350 0.001 0.000 0.249 253 T C 0.477 175.201 174.700 0.041 0.000 1.089 253 T CA 0.113 62.233 62.100 0.033 0.000 0.989 253 T CB -0.186 68.700 68.868 0.028 0.000 0.992 253 T HN 0.281 nan 8.240 nan 0.000 0.540 254 A N 1.649 124.497 122.820 0.047 0.000 2.445 254 A HA 0.479 4.800 4.320 0.001 0.000 0.242 254 A C 0.619 178.239 177.584 0.059 0.000 1.075 254 A CA -0.321 51.745 52.037 0.049 0.000 0.777 254 A CB -0.111 18.918 19.000 0.049 0.000 1.013 254 A HN 0.395 nan 8.150 nan 0.000 0.493 255 T N 2.714 117.294 114.554 0.044 0.000 2.752 255 T HA 0.211 4.562 4.350 0.001 0.000 0.295 255 T C -0.110 174.617 174.700 0.046 0.000 0.923 255 T CA 0.516 62.645 62.100 0.047 0.000 1.112 255 T CB -0.376 68.505 68.868 0.021 0.000 0.884 255 T HN 0.419 nan 8.240 nan 0.000 0.525 256 Y N 3.970 124.244 120.300 -0.043 0.000 2.712 256 Y HA 0.119 4.670 4.550 0.002 0.000 0.333 256 Y C 0.657 176.469 175.900 -0.146 0.000 1.225 256 Y CA 0.098 58.156 58.100 -0.069 0.000 1.499 256 Y CB 0.251 38.681 38.460 -0.050 0.000 1.288 256 Y HN 0.631 nan 8.280 nan 0.000 0.575 257 L N 4.605 125.327 121.223 -0.836 0.000 2.948 257 L HA 0.462 4.803 4.340 0.001 0.000 0.259 257 L C 0.814 176.930 176.870 -1.257 0.000 1.136 257 L CA 0.441 54.748 54.840 -0.888 0.000 0.959 257 L CB 0.547 42.047 42.059 -0.931 0.000 1.370 257 L HN 0.893 nan 8.230 nan 0.000 0.552 258 G N -0.436 107.481 108.800 -1.471 0.000 2.345 258 G HA2 0.001 3.962 3.960 0.001 0.000 0.285 258 G HA3 0.001 3.962 3.960 0.001 0.000 0.285 258 G C -1.172 173.598 174.900 -0.217 0.000 1.297 258 G CA -0.189 44.502 45.100 -0.683 0.000 0.875 258 G HN -0.195 nan 8.290 nan 0.000 0.506 259 S N -0.256 115.599 115.700 0.257 0.000 2.593 259 S HA 0.257 4.728 4.470 0.001 0.000 0.300 259 S C 2.060 176.880 174.600 0.368 0.000 1.267 259 S CA 1.054 59.469 58.200 0.357 0.000 1.065 259 S CB 0.405 63.879 63.200 0.457 0.000 0.807 259 S HN 2.072 nan 8.310 nan 0.000 0.499 260 S N 5.025 120.877 115.700 0.253 0.000 2.440 260 S HA -0.154 4.317 4.470 0.001 0.000 0.238 260 S C 1.456 176.132 174.600 0.127 0.000 1.010 260 S CA 1.096 59.403 58.200 0.179 0.000 0.972 260 S CB -0.652 62.635 63.200 0.145 0.000 0.774 260 S HN 0.828 nan 8.310 nan 0.000 0.501 261 F N 1.335 121.257 119.950 -0.046 0.000 2.293 261 F HA 0.058 4.585 4.527 0.001 0.000 0.300 261 F C 1.550 177.104 175.800 -0.411 0.000 1.086 261 F CA 0.925 58.770 58.000 -0.260 0.000 1.375 261 F CB -0.095 38.671 39.000 -0.390 0.000 1.045 261 F HN 0.175 nan 8.300 nan 0.000 0.516 262 Y N -2.981 117.305 120.300 -0.023 0.000 2.524 262 Y HA 0.096 4.647 4.550 0.001 0.000 0.270 262 Y C 0.787 176.355 175.900 -0.554 0.000 1.094 262 Y CA 0.504 58.388 58.100 -0.361 0.000 1.276 262 Y CB -0.171 37.989 38.460 -0.500 0.000 1.130 262 Y HN 0.002 nan 8.280 nan 0.000 0.536 263 Y N -1.067 119.263 120.300 0.050 0.000 2.563 263 Y HA 0.456 5.008 4.550 0.003 0.000 0.250 263 Y C 1.574 177.442 175.900 -0.054 0.000 1.126 263 Y CA -0.274 57.805 58.100 -0.035 0.000 1.231 263 Y CB 0.470 38.872 38.460 -0.098 0.000 1.288 263 Y HN 0.093 nan 8.280 nan 0.000 0.537 264 G N 1.331 110.180 108.800 0.081 0.000 2.574 264 G HA2 -0.344 3.617 3.960 0.001 0.000 0.286 264 G HA3 -0.344 3.617 3.960 0.001 0.000 0.286 264 G C 1.019 175.965 174.900 0.076 0.000 1.212 264 G CA 0.506 45.635 45.100 0.048 0.000 0.979 264 G HN 0.159 nan 8.290 nan 0.000 0.557 265 K N 2.399 122.837 120.400 0.064 0.000 2.459 265 K HA 0.388 4.709 4.320 0.001 0.000 0.193 265 K C 1.334 177.970 176.600 0.059 0.000 1.030 265 K CA 1.550 57.885 56.287 0.080 0.000 1.026 265 K CB -0.213 32.329 32.500 0.071 0.000 0.809 265 K HN 2.078 nan 8.250 nan 0.000 0.504 266 G N 0.931 109.751 108.800 0.033 0.000 2.373 266 G HA2 -0.156 3.805 3.960 0.001 0.000 0.634 266 G HA3 -0.156 3.805 3.960 0.001 0.000 0.634 266 G C -1.563 173.349 174.900 0.020 0.000 1.267 266 G CA -0.722 44.372 45.100 -0.009 0.000 1.008 266 G HN 0.102 nan 8.290 nan 0.000 0.497 267 L N 1.331 122.555 121.223 0.003 0.000 2.410 267 L HA 0.628 4.969 4.340 0.001 0.000 0.273 267 L C 1.282 178.166 176.870 0.024 0.000 1.152 267 L CA -0.369 54.481 54.840 0.016 0.000 0.855 267 L CB 0.271 42.332 42.059 0.005 0.000 1.129 267 L HN 0.829 nan 8.230 nan 0.000 0.463 268 I N 1.974 122.561 120.570 0.027 0.000 2.754 268 I HA 0.266 4.437 4.170 0.001 0.000 0.285 268 I C -0.036 176.103 176.117 0.035 0.000 1.166 268 I CA 0.009 61.330 61.300 0.035 0.000 1.417 268 I CB 0.387 38.412 38.000 0.042 0.000 1.382 268 I HN 0.730 nan 8.210 nan 0.000 0.588 269 N N 5.036 123.759 118.700 0.039 0.000 2.576 269 N HA 0.181 4.922 4.740 0.001 0.000 0.269 269 N C 0.219 175.755 175.510 0.045 0.000 1.058 269 N CA -0.635 52.439 53.050 0.040 0.000 0.860 269 N CB 1.863 40.373 38.487 0.037 0.000 1.249 269 N HN 0.713 nan 8.380 nan 0.000 0.525 270 V N 1.434 121.378 119.914 0.051 0.000 2.809 270 V HA 0.006 4.127 4.120 0.001 0.000 0.256 270 V C 1.770 177.896 176.094 0.054 0.000 1.080 270 V CA 1.788 64.120 62.300 0.054 0.000 1.102 270 V CB -0.438 31.422 31.823 0.061 0.000 0.705 270 V HN 0.696 nan 8.190 nan 0.000 0.475 271 E N 1.311 121.544 120.200 0.054 0.000 2.051 271 E HA -0.170 4.181 4.350 0.001 0.000 0.192 271 E C 2.160 178.790 176.600 0.050 0.000 0.991 271 E CA 1.607 58.040 56.400 0.056 0.000 0.799 271 E CB -0.369 29.364 29.700 0.054 0.000 0.748 271 E HN 0.691 nan 8.360 nan 0.000 0.449 272 A N 0.989 123.835 122.820 0.044 0.000 1.968 272 A HA 0.041 4.362 4.320 0.001 0.000 0.217 272 A C 2.334 179.940 177.584 0.036 0.000 1.169 272 A CA 1.454 53.514 52.037 0.038 0.000 0.638 272 A CB -0.539 18.481 19.000 0.034 0.000 0.812 272 A HN 0.412 nan 8.150 nan 0.000 0.446 273 A N -0.398 122.445 122.820 0.037 0.000 1.968 273 A HA 0.314 4.635 4.320 0.001 0.000 0.217 273 A C 2.147 179.753 177.584 0.038 0.000 1.169 273 A CA 1.547 53.603 52.037 0.032 0.000 0.638 273 A CB -0.577 18.444 19.000 0.035 0.000 0.812 273 A HN 1.024 nan 8.150 nan 0.000 0.446 274 A N -0.761 122.092 122.820 0.056 0.000 2.307 274 A HA 0.266 4.587 4.320 0.001 0.000 0.218 274 A C 1.026 178.703 177.584 0.156 0.000 1.228 274 A CA -0.262 51.830 52.037 0.092 0.000 0.857 274 A CB -0.246 18.768 19.000 0.023 0.000 0.897 274 A HN 0.656 nan 8.150 nan 0.000 0.495 275 Q N 0.000 119.863 119.800 0.105 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 275 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 275 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481