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 2sec_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEXAYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 Q N 0.847 120.636 119.800 -0.017 0.000 2.241 2 Q HA 0.656 5.029 4.340 0.054 0.000 0.254 2 Q C -0.730 175.262 176.000 -0.012 0.000 0.917 2 Q CA -0.217 55.574 55.803 -0.020 0.000 0.919 2 Q CB 1.241 29.977 28.738 -0.004 0.000 1.237 2 Q HN 0.716 nan 8.270 nan 0.000 0.434 3 T N 2.724 117.274 114.554 -0.006 0.000 2.829 3 T HA 0.382 4.765 4.350 0.054 0.000 0.282 3 T C -0.787 173.942 174.700 0.047 0.000 0.990 3 T CA -0.527 61.586 62.100 0.022 0.000 1.028 3 T CB 1.227 70.130 68.868 0.059 0.000 0.951 3 T HN 0.408 nan 8.240 nan 0.000 0.460 4 V N 6.260 126.201 119.914 0.044 0.000 2.333 4 V HA 0.289 4.442 4.120 0.054 0.000 0.274 4 V C -2.008 174.132 176.094 0.076 0.000 1.028 4 V CA -1.841 60.490 62.300 0.051 0.000 0.851 4 V CB 0.622 32.469 31.823 0.040 0.000 1.000 4 V HN 0.745 nan 8.190 nan 0.000 0.456 5 P HA 0.045 nan 4.420 nan 0.000 0.269 5 P C 0.524 177.853 177.300 0.049 0.000 1.209 5 P CA -0.176 62.983 63.100 0.098 0.000 0.776 5 P CB 0.298 32.042 31.700 0.075 0.000 0.876 6 Y N 0.854 121.209 120.300 0.092 0.000 2.315 6 Y HA -0.110 4.479 4.550 0.065 0.000 0.288 6 Y C 2.097 178.041 175.900 0.073 0.000 1.154 6 Y CA 1.593 59.731 58.100 0.064 0.000 1.229 6 Y CB -1.640 36.846 38.460 0.043 0.000 0.980 6 Y HN 0.372 nan 8.280 nan 0.000 0.540 7 G N 1.107 109.502 108.800 -0.675 0.000 2.432 7 G HA2 -0.238 3.755 3.960 0.054 0.000 0.219 7 G HA3 -0.238 3.755 3.960 0.054 0.000 0.219 7 G C 1.393 176.270 174.900 -0.039 0.000 1.135 7 G CA 1.361 46.206 45.100 -0.426 0.000 0.767 7 G HN 0.415 nan 8.290 nan 0.000 0.550 8 I N 2.009 122.594 120.570 0.024 0.000 2.099 8 I HA -0.057 4.145 4.170 0.054 0.000 0.239 8 I C -0.012 176.142 176.117 0.062 0.000 1.066 8 I CA 1.030 62.368 61.300 0.063 0.000 1.324 8 I CB -1.139 36.888 38.000 0.045 0.000 1.037 8 I HN 0.107 nan 8.210 nan 0.000 0.401 9 P HA -0.126 nan 4.420 nan 0.000 0.217 9 P C 2.104 179.448 177.300 0.073 0.000 1.150 9 P CA 1.028 64.168 63.100 0.068 0.000 0.832 9 P CB -0.038 31.706 31.700 0.074 0.000 0.787 10 L N 0.542 121.818 121.223 0.088 0.000 2.079 10 L HA -0.103 4.269 4.340 0.054 0.000 0.210 10 L C 1.996 178.899 176.870 0.055 0.000 1.081 10 L CA 1.713 56.607 54.840 0.091 0.000 0.752 10 L CB -1.158 40.993 42.059 0.154 0.000 0.896 10 L HN -0.052 nan 8.230 nan 0.000 0.433 11 I N -4.215 116.381 120.570 0.043 0.000 3.793 11 I HA 0.092 4.294 4.170 0.054 0.000 0.315 11 I C 0.606 176.757 176.117 0.056 0.000 1.275 11 I CA 0.021 61.348 61.300 0.045 0.000 1.214 11 I CB -0.397 37.633 38.000 0.049 0.000 1.018 11 I HN 0.161 nan 8.210 nan 0.000 0.439 12 K N 0.600 121.034 120.400 0.058 0.000 3.129 12 K HA -0.220 4.132 4.320 0.054 0.000 0.273 12 K C 1.160 177.799 176.600 0.064 0.000 1.123 12 K CA 0.441 56.763 56.287 0.058 0.000 0.800 12 K CB -1.800 30.732 32.500 0.054 0.000 1.238 12 K HN 0.649 nan 8.250 nan 0.000 0.492 13 A N 1.337 124.198 122.820 0.068 0.000 1.968 13 A HA -0.191 4.161 4.320 0.054 0.000 0.217 13 A C 1.915 179.537 177.584 0.064 0.000 1.169 13 A CA 1.758 53.837 52.037 0.071 0.000 0.638 13 A CB -0.177 18.867 19.000 0.073 0.000 0.812 13 A HN 0.579 nan 8.150 nan 0.000 0.446 14 D N 0.499 120.933 120.400 0.056 0.000 2.144 14 D HA -0.198 4.475 4.640 0.054 0.000 0.199 14 D C 1.451 177.780 176.300 0.049 0.000 0.984 14 D CA 1.316 55.344 54.000 0.047 0.000 0.834 14 D CB -0.418 40.407 40.800 0.042 0.000 0.955 14 D HN 0.299 nan 8.370 nan 0.000 0.465 15 K N 0.585 121.018 120.400 0.055 0.000 2.057 15 K HA -0.024 4.328 4.320 0.054 0.000 0.207 15 K C 2.452 179.099 176.600 0.078 0.000 1.049 15 K CA 0.629 56.951 56.287 0.058 0.000 0.931 15 K CB -0.633 31.902 32.500 0.059 0.000 0.714 15 K HN 0.201 nan 8.250 nan 0.000 0.440 16 V N 2.018 121.990 119.914 0.096 0.000 2.358 16 V HA -0.219 3.933 4.120 0.054 0.000 0.246 16 V C 2.474 178.654 176.094 0.143 0.000 1.047 16 V CA 1.539 63.928 62.300 0.149 0.000 1.035 16 V CB -0.523 31.386 31.823 0.144 0.000 0.658 16 V HN 0.342 nan 8.190 nan 0.000 0.452 17 Q N 0.007 119.859 119.800 0.087 0.000 2.096 17 Q HA -0.192 4.181 4.340 0.054 0.000 0.204 17 Q C 2.406 178.406 176.000 -0.000 0.000 0.982 17 Q CA 1.815 57.645 55.803 0.045 0.000 0.850 17 Q CB -0.425 28.333 28.738 0.033 0.000 0.901 17 Q HN 0.671 nan 8.270 nan 0.000 0.422 18 A N 0.900 123.728 122.820 0.012 0.000 2.019 18 A HA -0.219 4.134 4.320 0.054 0.000 0.219 18 A C 1.838 179.403 177.584 -0.033 0.000 1.164 18 A CA 1.222 53.254 52.037 -0.009 0.000 0.644 18 A CB -0.322 18.684 19.000 0.010 0.000 0.805 18 A HN 0.363 nan 8.150 nan 0.000 0.449 19 Q N -1.744 118.054 119.800 -0.003 0.000 2.369 19 Q HA 0.161 4.533 4.340 0.054 0.000 0.206 19 Q C 1.120 176.927 176.000 -0.322 0.000 0.963 19 Q CA 0.587 56.383 55.803 -0.013 0.000 0.894 19 Q CB -0.033 28.834 28.738 0.215 0.000 0.965 19 Q HN 0.909 nan 8.270 nan 0.000 0.475 20 G N 0.019 108.579 108.800 -0.399 0.000 2.143 20 G HA2 -0.187 3.805 3.960 0.054 0.000 0.175 20 G HA3 -0.187 3.805 3.960 0.054 0.000 0.175 20 G C -0.535 173.829 174.900 -0.893 0.000 1.004 20 G CA -0.638 44.091 45.100 -0.618 0.000 0.671 20 G HN 0.170 nan 8.290 nan 0.000 0.512 21 F N 0.433 120.376 119.950 -0.011 0.000 2.427 21 F HA 0.636 5.194 4.527 0.051 0.000 0.348 21 F C 0.918 176.718 175.800 -0.000 0.000 1.125 21 F CA -0.995 56.998 58.000 -0.012 0.000 0.989 21 F CB 2.112 41.097 39.000 -0.025 0.000 1.165 21 F HN -0.062 nan 8.300 nan 0.000 0.442 22 K N 1.239 121.717 120.400 0.129 0.000 2.501 22 K HA 0.355 4.707 4.320 0.054 0.000 0.204 22 K C 1.023 177.669 176.600 0.077 0.000 1.067 22 K CA 0.195 56.529 56.287 0.078 0.000 1.060 22 K CB 1.211 33.728 32.500 0.028 0.000 0.873 22 K HN 0.913 nan 8.250 nan 0.000 0.540 23 G N 1.393 110.254 108.800 0.102 0.000 2.157 23 G HA2 -0.297 3.696 3.960 0.054 0.000 0.248 23 G HA3 -0.297 3.696 3.960 0.054 0.000 0.248 23 G C 0.261 175.205 174.900 0.074 0.000 0.979 23 G CA -0.041 45.109 45.100 0.083 0.000 0.650 23 G HN 0.423 nan 8.290 nan 0.000 0.529 24 A N 0.099 122.962 122.820 0.071 0.000 2.565 24 A HA 0.463 4.815 4.320 0.054 0.000 0.237 24 A C 1.487 179.110 177.584 0.065 0.000 1.053 24 A CA 1.468 53.540 52.037 0.059 0.000 0.755 24 A CB -0.052 18.977 19.000 0.049 0.000 0.980 24 A HN 1.395 nan 8.150 nan 0.000 0.506 25 N N -0.869 117.868 118.700 0.062 0.000 2.936 25 N HA -0.154 4.618 4.740 0.054 0.000 0.236 25 N C -0.214 175.340 175.510 0.073 0.000 0.930 25 N CA 1.288 54.377 53.050 0.065 0.000 0.966 25 N CB -1.718 36.801 38.487 0.054 0.000 1.090 25 N HN 0.508 nan 8.380 nan 0.000 0.592 26 V N 1.619 121.579 119.914 0.078 0.000 2.465 26 V HA 0.205 4.357 4.120 0.054 0.000 0.279 26 V C 0.755 176.918 176.094 0.115 0.000 1.045 26 V CA -0.309 62.039 62.300 0.080 0.000 0.938 26 V CB 1.717 33.583 31.823 0.073 0.000 0.986 26 V HN -0.013 nan 8.190 nan 0.000 0.467 27 K N 3.803 124.273 120.400 0.117 0.000 2.263 27 K HA 0.595 4.947 4.320 0.054 0.000 0.272 27 K C -1.138 175.557 176.600 0.158 0.000 1.033 27 K CA -0.418 55.982 56.287 0.188 0.000 0.884 27 K CB 1.706 34.254 32.500 0.080 0.000 1.107 27 K HN 0.458 nan 8.250 nan 0.000 0.460 28 V N 2.344 122.398 119.914 0.234 0.000 2.417 28 V HA 0.480 4.632 4.120 0.054 0.000 0.291 28 V C -0.279 175.967 176.094 0.254 0.000 1.024 28 V CA -0.977 61.431 62.300 0.181 0.000 0.861 28 V CB 1.510 33.408 31.823 0.125 0.000 0.985 28 V HN 0.845 nan 8.190 nan 0.000 0.436 29 A N 4.600 127.539 122.820 0.199 0.000 2.288 29 A HA 0.776 5.128 4.320 0.054 0.000 0.320 29 A C -0.598 177.080 177.584 0.156 0.000 1.217 29 A CA -0.498 51.675 52.037 0.227 0.000 0.840 29 A CB 1.240 20.395 19.000 0.258 0.000 1.179 29 A HN 0.665 nan 8.150 nan 0.000 0.504 30 V N 4.247 124.242 119.914 0.134 0.000 2.318 30 V HA 0.205 4.357 4.120 0.054 0.000 0.271 30 V C -0.596 175.557 176.094 0.098 0.000 1.030 30 V CA -0.216 62.143 62.300 0.098 0.000 0.844 30 V CB 0.751 32.615 31.823 0.069 0.000 1.015 30 V HN 0.708 nan 8.190 nan 0.000 0.460 31 L N 6.063 127.350 121.223 0.106 0.000 2.268 31 L HA 0.561 4.933 4.340 0.054 0.000 0.289 31 L C 0.223 177.156 176.870 0.106 0.000 1.064 31 L CA 0.925 55.828 54.840 0.105 0.000 0.824 31 L CB 0.321 42.447 42.059 0.111 0.000 1.202 31 L HN 0.698 nan 8.230 nan 0.000 0.433 32 D N -0.124 120.335 120.400 0.098 0.000 3.948 32 D HA 0.137 4.809 4.640 0.054 0.000 0.338 32 D C 0.335 176.682 176.300 0.079 0.000 1.541 32 D CA 0.305 54.373 54.000 0.114 0.000 0.973 32 D CB 1.494 42.387 40.800 0.154 0.000 1.449 32 D HN 0.289 nan 8.370 nan 0.000 0.624 33 T N -0.631 113.976 114.554 0.088 0.000 3.278 33 T HA 0.524 4.907 4.350 0.054 0.000 0.251 33 T C 0.931 175.645 174.700 0.025 0.000 1.039 33 T CA 0.807 62.931 62.100 0.040 0.000 0.935 33 T CB -0.322 68.566 68.868 0.033 0.000 1.034 33 T HN 0.831 nan 8.240 nan 0.000 0.575 34 G N 0.898 109.721 108.800 0.039 0.000 2.631 34 G HA2 0.039 4.032 3.960 0.054 0.000 0.504 34 G HA3 0.039 4.032 3.960 0.054 0.000 0.504 34 G C -1.087 173.824 174.900 0.019 0.000 1.306 34 G CA -0.620 44.498 45.100 0.030 0.000 0.897 34 G HN 0.611 nan 8.290 nan 0.000 0.520 35 I N -0.067 120.510 120.570 0.012 0.000 2.656 35 I HA 0.310 4.512 4.170 0.054 0.000 0.292 35 I C 0.278 176.371 176.117 -0.040 0.000 1.144 35 I CA -0.686 60.605 61.300 -0.014 0.000 1.038 35 I CB 2.224 40.229 38.000 0.009 0.000 1.244 35 I HN 0.643 nan 8.210 nan 0.000 0.420 36 Q N 4.855 124.618 119.800 -0.060 0.000 2.513 36 Q HA 0.210 4.582 4.340 0.054 0.000 0.227 36 Q C 0.813 176.800 176.000 -0.022 0.000 1.257 36 Q CA -0.057 55.714 55.803 -0.055 0.000 0.915 36 Q CB 1.014 29.721 28.738 -0.052 0.000 1.507 36 Q HN 0.918 nan 8.270 nan 0.000 0.543 37 A N 2.676 125.473 122.820 -0.038 0.000 2.024 37 A HA -0.190 4.162 4.320 0.054 0.000 0.220 37 A C 1.934 179.515 177.584 -0.006 0.000 1.164 37 A CA 1.858 53.884 52.037 -0.018 0.000 0.643 37 A CB -0.279 18.703 19.000 -0.031 0.000 0.806 37 A HN 0.776 nan 8.150 nan 0.000 0.451 38 S N -0.978 114.709 115.700 -0.022 0.000 2.607 38 S HA -0.043 4.460 4.470 0.054 0.000 0.224 38 S C 0.785 175.380 174.600 -0.009 0.000 0.969 38 S CA -0.109 58.077 58.200 -0.025 0.000 0.927 38 S CB -0.635 62.535 63.200 -0.050 0.000 0.772 38 S HN 0.626 nan 8.310 nan 0.000 0.533 39 H N 4.055 123.079 119.070 -0.076 0.000 2.964 39 H HA 0.122 4.715 4.556 0.062 0.000 0.328 39 H C -1.534 173.762 175.328 -0.053 0.000 1.030 39 H CA -1.046 54.950 56.048 -0.086 0.000 1.445 39 H CB 1.260 30.949 29.762 -0.121 0.000 1.449 39 H HN 0.109 nan 8.280 nan 0.000 0.581 40 P HA -0.109 nan 4.420 nan 0.000 0.222 40 P C 0.638 178.045 177.300 0.178 0.000 1.147 40 P CA 1.018 64.147 63.100 0.048 0.000 0.790 40 P CB 0.457 32.141 31.700 -0.027 0.000 0.780 41 D N -0.951 119.698 120.400 0.415 0.000 2.342 41 D HA 0.219 4.891 4.640 0.054 0.000 0.221 41 D C 0.207 176.557 176.300 0.084 0.000 1.101 41 D CA 0.084 54.225 54.000 0.236 0.000 0.837 41 D CB -0.161 40.822 40.800 0.304 0.000 0.938 41 D HN 0.124 nan 8.370 nan 0.000 0.508 42 L N -0.086 121.181 121.223 0.075 0.000 2.371 42 L HA 0.468 4.841 4.340 0.054 0.000 0.262 42 L C -0.487 176.387 176.870 0.007 0.000 1.006 42 L CA -1.090 53.746 54.840 -0.007 0.000 0.818 42 L CB 2.031 44.054 42.059 -0.061 0.000 1.354 42 L HN -0.305 nan 8.230 nan 0.000 0.415 43 N N 1.098 119.789 118.700 -0.016 0.000 2.573 43 N HA 0.382 5.154 4.740 0.054 0.000 0.262 43 N C -1.499 173.979 175.510 -0.052 0.000 1.029 43 N CA -0.280 52.756 53.050 -0.024 0.000 0.882 43 N CB 1.489 39.963 38.487 -0.022 0.000 1.204 43 N HN 0.234 nan 8.380 nan 0.000 0.519 44 V N 3.582 123.471 119.914 -0.041 0.000 2.406 44 V HA 0.202 4.354 4.120 0.054 0.000 0.272 44 V C 1.209 177.240 176.094 -0.104 0.000 1.043 44 V CA -0.487 61.774 62.300 -0.064 0.000 0.915 44 V CB 1.387 33.227 31.823 0.027 0.000 0.988 44 V HN 0.478 nan 8.190 nan 0.000 0.466 45 V N 4.083 123.829 119.914 -0.281 0.000 3.052 45 V HA 0.406 4.558 4.120 0.054 0.000 0.254 45 V C 1.107 177.058 176.094 -0.238 0.000 1.100 45 V CA 1.624 63.742 62.300 -0.304 0.000 1.112 45 V CB 0.019 31.549 31.823 -0.487 0.000 0.738 45 V HN 1.071 nan 8.190 nan 0.000 0.469 46 G N -2.148 106.473 108.800 -0.299 0.000 2.325 46 G HA2 0.582 4.574 3.960 0.054 0.000 0.295 46 G HA3 0.582 4.574 3.960 0.054 0.000 0.295 46 G C -0.529 174.102 174.900 -0.449 0.000 1.274 46 G CA 0.331 45.351 45.100 -0.134 0.000 0.857 46 G HN 0.775 nan 8.290 nan 0.000 0.499 47 G N -1.939 106.444 108.800 -0.695 0.000 2.345 47 G HA2 0.761 4.753 3.960 0.054 0.000 0.285 47 G HA3 0.761 4.753 3.960 0.054 0.000 0.285 47 G C -0.927 173.216 174.900 -1.260 0.000 1.297 47 G CA 1.024 45.437 45.100 -1.146 0.000 0.875 47 G HN 2.493 nan 8.290 nan 0.000 0.506 48 A N -1.313 120.839 122.820 -1.114 0.000 2.608 48 A HA 0.950 5.302 4.320 0.054 0.000 0.292 48 A C -0.609 176.601 177.584 -0.622 0.000 1.066 48 A CA 0.528 52.065 52.037 -0.833 0.000 0.676 48 A CB 1.315 19.524 19.000 -1.319 0.000 1.277 48 A HN 2.153 nan 8.150 nan 0.000 0.413 49 S N -0.459 114.859 115.700 -0.636 0.000 2.500 49 S HA 0.765 5.267 4.470 0.054 0.000 0.301 49 S C -1.040 173.043 174.600 -0.861 0.000 1.092 49 S CA -0.375 57.529 58.200 -0.493 0.000 1.030 49 S CB 0.420 63.491 63.200 -0.214 0.000 1.031 49 S HN 0.674 nan 8.310 nan 0.000 0.483 50 F N 3.012 122.933 119.950 -0.048 0.000 2.735 50 F HA 0.385 4.942 4.527 0.048 0.000 0.304 50 F C -0.181 175.610 175.800 -0.016 0.000 1.119 50 F CA -0.329 57.657 58.000 -0.023 0.000 1.280 50 F CB 1.126 40.119 39.000 -0.013 0.000 0.994 50 F HN 0.254 nan 8.300 nan 0.000 0.520 51 V N 1.213 121.145 119.914 0.030 0.000 2.378 51 V HA 0.633 4.785 4.120 0.054 0.000 0.288 51 V C 0.367 176.454 176.094 -0.012 0.000 1.016 51 V CA -1.404 60.908 62.300 0.020 0.000 0.840 51 V CB 1.073 32.900 31.823 0.006 0.000 0.994 51 V HN 0.218 nan 8.190 nan 0.000 0.431 52 A N 3.757 126.578 122.820 0.001 0.000 2.540 52 A HA 0.504 4.856 4.320 0.054 0.000 0.239 52 A C 1.539 179.110 177.584 -0.023 0.000 1.061 52 A CA 0.790 52.821 52.037 -0.010 0.000 0.758 52 A CB -0.327 18.674 19.000 0.001 0.000 0.991 52 A HN 2.253 nan 8.150 nan 0.000 0.502 53 G N 1.329 110.111 108.800 -0.031 0.000 2.162 53 G HA2 -0.202 3.790 3.960 0.054 0.000 0.260 53 G HA3 -0.202 3.790 3.960 0.054 0.000 0.260 53 G C 0.042 174.914 174.900 -0.047 0.000 0.976 53 G CA 0.819 45.898 45.100 -0.036 0.000 0.655 53 G HN 0.901 nan 8.290 nan 0.000 0.533 57 Y N 0.790 121.002 120.300 -0.146 0.000 2.439 57 Y HA 0.004 4.586 4.550 0.053 0.000 0.292 57 Y C 1.374 177.213 175.900 -0.102 0.000 1.130 57 Y CA 1.630 59.645 58.100 -0.142 0.000 1.254 57 Y CB -0.311 38.036 38.460 -0.189 0.000 1.000 57 Y HN 0.572 nan 8.280 nan 0.000 0.554 58 N N 1.095 119.409 118.700 -0.643 0.000 2.313 58 N HA 0.030 4.802 4.740 0.054 0.000 0.207 58 N C -0.321 175.053 175.510 -0.226 0.000 1.141 58 N CA 0.567 53.349 53.050 -0.447 0.000 0.830 58 N CB -0.586 37.515 38.487 -0.644 0.000 1.008 58 N HN 0.475 nan 8.380 nan 0.000 0.481 59 T N -3.251 111.201 114.554 -0.171 0.000 2.916 59 T HA 0.506 4.889 4.350 0.054 0.000 0.292 59 T C -1.499 173.147 174.700 -0.090 0.000 1.055 59 T CA -0.866 61.161 62.100 -0.121 0.000 1.009 59 T CB 2.412 71.211 68.868 -0.115 0.000 1.118 59 T HN -0.031 nan 8.240 nan 0.000 0.497 60 D N -0.019 120.326 120.400 -0.091 0.000 2.375 60 D HA 0.440 5.113 4.640 0.054 0.000 0.241 60 D C 0.990 177.225 176.300 -0.109 0.000 1.361 60 D CA -0.356 53.592 54.000 -0.087 0.000 0.995 60 D CB 0.910 41.656 40.800 -0.089 0.000 1.312 60 D HN 0.728 nan 8.370 nan 0.000 0.576 61 G N 2.964 111.712 108.800 -0.086 0.000 2.494 61 G HA2 -0.195 3.797 3.960 0.054 0.000 0.216 61 G HA3 -0.195 3.797 3.960 0.054 0.000 0.216 61 G C 1.257 176.105 174.900 -0.087 0.000 1.140 61 G CA 0.045 45.095 45.100 -0.084 0.000 0.801 61 G HN 0.514 nan 8.290 nan 0.000 0.536 62 N N 0.870 119.529 118.700 -0.069 0.000 2.106 62 N HA -0.019 4.754 4.740 0.054 0.000 0.188 62 N C 1.963 177.428 175.510 -0.075 0.000 1.029 62 N CA 2.004 55.030 53.050 -0.039 0.000 0.848 62 N CB -0.077 38.402 38.487 -0.012 0.000 1.007 62 N HN 0.371 nan 8.380 nan 0.000 0.423 63 G N -0.089 108.615 108.800 -0.159 0.000 2.284 63 G HA2 -0.280 3.713 3.960 0.054 0.000 0.216 63 G HA3 -0.280 3.713 3.960 0.054 0.000 0.216 63 G C 0.979 175.840 174.900 -0.065 0.000 1.009 63 G CA 0.556 45.403 45.100 -0.422 0.000 0.625 63 G HN 0.597 nan 8.290 nan 0.000 0.501 64 H N 1.491 120.560 119.070 -0.002 0.000 2.290 64 H HA -0.100 4.490 4.556 0.057 0.000 0.298 64 H C 2.738 178.100 175.328 0.058 0.000 1.087 64 H CA 2.889 58.972 56.048 0.058 0.000 1.291 64 H CB -0.745 29.032 29.762 0.025 0.000 1.369 64 H HN 0.470 nan 8.280 nan 0.000 0.492 65 G N -0.501 108.393 108.800 0.157 0.000 2.440 65 G HA2 -0.264 3.728 3.960 0.054 0.000 0.218 65 G HA3 -0.264 3.728 3.960 0.054 0.000 0.218 65 G C 1.805 176.701 174.900 -0.006 0.000 1.154 65 G CA 1.378 46.526 45.100 0.079 0.000 0.767 65 G HN 0.457 nan 8.290 nan 0.000 0.552 66 T N -0.361 114.172 114.554 -0.035 0.000 2.746 66 T HA -0.114 4.269 4.350 0.054 0.000 0.267 66 T C 2.015 176.665 174.700 -0.083 0.000 1.039 66 T CA 1.239 63.284 62.100 -0.091 0.000 1.142 66 T CB -0.353 68.423 68.868 -0.154 0.000 0.866 66 T HN 0.397 nan 8.240 nan 0.000 0.444 67 H N 0.660 119.674 119.070 -0.094 0.000 2.326 67 H HA -0.015 4.566 4.556 0.041 0.000 0.301 67 H C 2.322 177.571 175.328 -0.132 0.000 1.081 67 H CA 1.403 57.410 56.048 -0.068 0.000 1.334 67 H CB -0.362 29.416 29.762 0.027 0.000 1.385 67 H HN 0.139 nan 8.280 nan 0.000 0.504 68 V N 1.414 121.318 119.914 -0.017 0.000 2.287 68 V HA -0.311 3.842 4.120 0.054 0.000 0.248 68 V C 3.050 179.087 176.094 -0.094 0.000 1.053 68 V CA 1.832 64.085 62.300 -0.079 0.000 1.027 68 V CB -1.248 30.498 31.823 -0.129 0.000 0.646 68 V HN 0.579 nan 8.190 nan 0.000 0.447 69 A N 0.325 123.095 122.820 -0.084 0.000 1.940 69 A HA -0.129 4.223 4.320 0.054 0.000 0.219 69 A C 2.403 179.910 177.584 -0.128 0.000 1.176 69 A CA 2.020 54.008 52.037 -0.082 0.000 0.631 69 A CB -1.213 17.745 19.000 -0.069 0.000 0.814 69 A HN 0.565 nan 8.150 nan 0.000 0.446 70 G N -1.443 107.243 108.800 -0.189 0.000 2.422 70 G HA2 -0.105 3.887 3.960 0.054 0.000 0.218 70 G HA3 -0.105 3.887 3.960 0.054 0.000 0.218 70 G C 1.515 176.287 174.900 -0.213 0.000 1.140 70 G CA 1.562 46.528 45.100 -0.223 0.000 0.775 70 G HN 0.436 nan 8.290 nan 0.000 0.545 71 T N 0.739 115.146 114.554 -0.245 0.000 2.821 71 T HA -0.077 4.305 4.350 0.054 0.000 0.267 71 T C 2.582 177.136 174.700 -0.243 0.000 1.046 71 T CA 1.180 63.103 62.100 -0.295 0.000 1.139 71 T CB -0.120 68.522 68.868 -0.377 0.000 0.871 71 T HN 0.089 nan 8.240 nan 0.000 0.454 72 V N 0.828 120.644 119.914 -0.164 0.000 2.323 72 V HA 0.102 4.255 4.120 0.054 0.000 0.244 72 V C 2.001 178.054 176.094 -0.068 0.000 1.041 72 V CA 1.609 63.850 62.300 -0.097 0.000 1.025 72 V CB -0.512 31.284 31.823 -0.045 0.000 0.656 72 V HN 0.523 nan 8.190 nan 0.000 0.451 73 A N -1.051 121.725 122.820 -0.073 0.000 2.543 73 A HA 0.719 5.071 4.320 0.054 0.000 0.279 73 A C 0.633 178.186 177.584 -0.052 0.000 0.917 73 A CA 0.331 52.340 52.037 -0.047 0.000 1.036 73 A CB -0.165 18.816 19.000 -0.031 0.000 1.227 73 A HN 0.457 nan 8.150 nan 0.000 0.503 74 A N 0.593 123.371 122.820 -0.070 0.000 2.540 74 A HA 0.476 4.829 4.320 0.054 0.000 0.239 74 A C 0.440 178.014 177.584 -0.017 0.000 1.061 74 A CA 0.138 52.144 52.037 -0.053 0.000 0.758 74 A CB -0.222 18.744 19.000 -0.057 0.000 0.991 74 A HN 0.622 nan 8.150 nan 0.000 0.502 75 L N 1.505 122.730 121.223 0.004 0.000 2.483 75 L HA 0.076 4.448 4.340 0.054 0.000 0.276 75 L C 0.471 177.350 176.870 0.016 0.000 1.213 75 L CA -0.194 54.653 54.840 0.013 0.000 0.843 75 L CB 0.247 42.321 42.059 0.024 0.000 1.107 75 L HN 0.702 nan 8.230 nan 0.000 0.487 76 D N 3.046 123.452 120.400 0.011 0.000 2.380 76 D HA 0.242 4.915 4.640 0.054 0.000 0.230 76 D C -0.416 175.891 176.300 0.012 0.000 1.154 76 D CA -0.078 53.928 54.000 0.010 0.000 0.859 76 D CB 0.247 41.050 40.800 0.005 0.000 1.045 76 D HN 0.710 nan 8.370 nan 0.000 0.495 77 N N -0.029 118.680 118.700 0.016 0.000 3.662 77 N HA 0.183 4.955 4.740 0.054 0.000 0.343 77 N C -0.282 175.236 175.510 0.014 0.000 1.583 77 N CA -0.708 52.352 53.050 0.017 0.000 0.710 77 N CB 0.506 39.008 38.487 0.025 0.000 2.746 77 N HN 0.068 nan 8.380 nan 0.000 0.577 78 T N -2.078 112.486 114.554 0.016 0.000 3.248 78 T HA 0.291 4.673 4.350 0.054 0.000 0.271 78 T C -0.194 174.512 174.700 0.011 0.000 1.005 78 T CA -0.196 61.910 62.100 0.010 0.000 0.902 78 T CB -0.421 68.452 68.868 0.009 0.000 1.102 78 T HN 0.507 nan 8.240 nan 0.000 0.548 79 T N -0.653 113.912 114.554 0.018 0.000 2.843 79 T HA 0.610 4.992 4.350 0.054 0.000 0.302 79 T C 0.751 175.450 174.700 -0.003 0.000 1.232 79 T CA 0.757 62.867 62.100 0.016 0.000 1.009 79 T CB 1.123 70.029 68.868 0.064 0.000 1.254 79 T HN 0.826 nan 8.240 nan 0.000 0.504 80 G N 1.256 109.979 108.800 -0.128 0.000 2.611 80 G HA2 -0.191 3.802 3.960 0.054 0.000 0.301 80 G HA3 -0.191 3.802 3.960 0.054 0.000 0.301 80 G C 0.302 175.075 174.900 -0.212 0.000 1.233 80 G CA 1.073 45.936 45.100 -0.395 0.000 0.993 80 G HN 1.801 nan 8.290 nan 0.000 0.553 81 V N -2.660 117.229 119.914 -0.042 0.000 3.184 81 V HA 0.927 5.079 4.120 0.054 0.000 0.308 81 V C -0.150 175.948 176.094 0.006 0.000 1.243 81 V CA -0.250 62.045 62.300 -0.008 0.000 1.058 81 V CB 1.636 33.449 31.823 -0.016 0.000 1.183 81 V HN 1.759 nan 8.190 nan 0.000 0.471 82 L N 1.027 122.250 121.223 -0.001 0.000 2.409 82 L HA 0.921 5.293 4.340 0.054 0.000 0.272 82 L C 0.246 177.098 176.870 -0.030 0.000 0.980 82 L CA 0.290 55.126 54.840 -0.006 0.000 0.826 82 L CB 1.179 43.242 42.059 0.006 0.000 1.268 82 L HN 1.118 nan 8.230 nan 0.000 0.407 83 G N 2.861 111.638 108.800 -0.038 0.000 2.537 83 G HA2 0.426 4.418 3.960 0.054 0.000 0.273 83 G HA3 0.426 4.418 3.960 0.054 0.000 0.273 83 G C 0.743 175.619 174.900 -0.040 0.000 1.189 83 G CA -0.238 44.824 45.100 -0.064 0.000 0.881 83 G HN 0.574 nan 8.290 nan 0.000 0.535 84 V N 0.823 120.704 119.914 -0.056 0.000 2.332 84 V HA -0.007 4.145 4.120 0.054 0.000 0.248 84 V C 1.881 177.983 176.094 0.013 0.000 1.055 84 V CA 2.315 64.608 62.300 -0.012 0.000 1.038 84 V CB -0.551 31.260 31.823 -0.020 0.000 0.651 84 V HN 0.876 nan 8.190 nan 0.000 0.450 85 A N -0.031 122.793 122.820 0.006 0.000 2.893 85 A HA 0.566 4.918 4.320 0.054 0.000 0.333 85 A C -1.651 175.942 177.584 0.016 0.000 1.152 85 A CA -0.922 51.130 52.037 0.026 0.000 0.782 85 A CB 0.582 19.603 19.000 0.036 0.000 1.108 85 A HN 0.279 nan 8.150 nan 0.000 0.469 86 P HA -0.029 nan 4.420 nan 0.000 0.230 86 P C 0.825 178.130 177.300 0.008 0.000 1.158 86 P CA 1.033 64.135 63.100 0.004 0.000 0.769 86 P CB 0.429 32.131 31.700 0.003 0.000 0.807 87 S N -0.461 115.250 115.700 0.018 0.000 2.554 87 S HA 0.117 4.619 4.470 0.054 0.000 0.226 87 S C 0.956 175.574 174.600 0.029 0.000 0.980 87 S CA -0.442 57.770 58.200 0.021 0.000 0.939 87 S CB -0.349 62.865 63.200 0.023 0.000 0.832 87 S HN 0.051 nan 8.310 nan 0.000 0.486 88 V N 0.583 120.517 119.914 0.033 0.000 3.139 88 V HA 0.362 4.514 4.120 0.054 0.000 0.307 88 V C 0.197 176.314 176.094 0.038 0.000 1.095 88 V CA -0.460 61.869 62.300 0.048 0.000 1.160 88 V CB 0.666 32.524 31.823 0.058 0.000 1.003 88 V HN 0.147 nan 8.190 nan 0.000 0.489 89 S N 4.182 119.926 115.700 0.073 0.000 2.416 89 S HA 0.537 5.039 4.470 0.054 0.000 0.287 89 S C -0.420 174.204 174.600 0.040 0.000 1.139 89 S CA -0.291 57.935 58.200 0.044 0.000 1.058 89 S CB 0.525 63.822 63.200 0.161 0.000 0.967 89 S HN 0.777 nan 8.310 nan 0.000 0.495 90 L N 5.201 126.349 121.223 -0.125 0.000 2.289 90 L HA 0.572 4.944 4.340 0.054 0.000 0.285 90 L C -1.563 175.128 176.870 -0.299 0.000 1.049 90 L CA -0.270 54.525 54.840 -0.074 0.000 0.804 90 L CB 0.356 42.383 42.059 -0.053 0.000 1.195 90 L HN 0.526 nan 8.230 nan 0.000 0.428 91 Y N 3.543 123.869 120.300 0.044 0.000 2.409 91 Y HA 0.723 5.299 4.550 0.043 0.000 0.343 91 Y C 0.159 176.037 175.900 -0.036 0.000 0.973 91 Y CA -0.821 57.285 58.100 0.010 0.000 1.064 91 Y CB 1.985 40.521 38.460 0.126 0.000 1.207 91 Y HN 0.699 nan 8.280 nan 0.000 0.452 92 A N 2.916 125.730 122.820 -0.010 0.000 2.249 92 A HA 0.689 5.041 4.320 0.054 0.000 0.314 92 A C -1.204 176.299 177.584 -0.134 0.000 1.290 92 A CA -0.606 51.434 52.037 0.005 0.000 0.893 92 A CB 0.097 19.189 19.000 0.153 0.000 1.165 92 A HN 0.531 nan 8.150 nan 0.000 0.530 93 V N 3.891 123.765 119.914 -0.068 0.000 2.313 93 V HA 0.252 4.404 4.120 0.054 0.000 0.278 93 V C 0.321 176.421 176.094 0.011 0.000 1.017 93 V CA -0.603 61.624 62.300 -0.121 0.000 0.823 93 V CB 1.062 32.860 31.823 -0.041 0.000 1.010 93 V HN 0.887 nan 8.190 nan 0.000 0.443 94 K N 3.906 124.304 120.400 -0.004 0.000 2.310 94 K HA 0.357 4.709 4.320 0.054 0.000 0.290 94 K C 0.587 177.246 176.600 0.098 0.000 1.077 94 K CA -0.153 56.156 56.287 0.037 0.000 0.922 94 K CB 1.079 33.583 32.500 0.006 0.000 1.057 94 K HN 0.626 nan 8.250 nan 0.000 0.479 95 V N 2.527 122.503 119.914 0.104 0.000 3.502 95 V HA 0.313 4.465 4.120 0.054 0.000 0.288 95 V C -0.104 176.025 176.094 0.058 0.000 1.461 95 V CA -0.344 62.028 62.300 0.120 0.000 1.029 95 V CB -0.136 31.757 31.823 0.117 0.000 0.843 95 V HN 0.489 nan 8.190 nan 0.000 0.438 96 L N 2.698 123.940 121.223 0.032 0.000 2.342 96 L HA 0.588 4.961 4.340 0.054 0.000 0.271 96 L C -0.017 176.846 176.870 -0.011 0.000 1.008 96 L CA -0.735 54.102 54.840 -0.005 0.000 0.818 96 L CB 1.954 43.997 42.059 -0.027 0.000 1.296 96 L HN 0.401 nan 8.230 nan 0.000 0.427 97 N N -0.355 118.331 118.700 -0.025 0.000 2.327 97 N HA 0.020 4.792 4.740 0.054 0.000 0.257 97 N C 0.831 176.321 175.510 -0.034 0.000 1.281 97 N CA -0.095 52.939 53.050 -0.026 0.000 0.942 97 N CB 0.367 38.837 38.487 -0.028 0.000 1.199 97 N HN 0.585 nan 8.380 nan 0.000 0.532 98 S N -2.082 113.598 115.700 -0.033 0.000 2.507 98 S HA -0.134 4.369 4.470 0.054 0.000 0.235 98 S C 1.324 175.903 174.600 -0.035 0.000 0.988 98 S CA 0.667 58.847 58.200 -0.035 0.000 0.944 98 S CB -1.008 62.171 63.200 -0.035 0.000 0.762 98 S HN 0.717 nan 8.310 nan 0.000 0.526 99 S N 0.231 115.907 115.700 -0.039 0.000 2.575 99 S HA 0.450 4.953 4.470 0.054 0.000 0.215 99 S C 1.454 176.019 174.600 -0.059 0.000 0.966 99 S CA 0.296 58.471 58.200 -0.041 0.000 0.911 99 S CB -0.583 62.595 63.200 -0.036 0.000 0.780 99 S HN 1.478 nan 8.310 nan 0.000 0.514 100 G N 1.083 109.841 108.800 -0.071 0.000 2.160 100 G HA2 -0.212 3.780 3.960 0.054 0.000 0.244 100 G HA3 -0.212 3.780 3.960 0.054 0.000 0.244 100 G C 0.029 174.862 174.900 -0.111 0.000 1.022 100 G CA 0.243 45.275 45.100 -0.115 0.000 0.741 100 G HN 1.470 nan 8.290 nan 0.000 0.508 101 S N -1.462 114.188 115.700 -0.082 0.000 2.671 101 S HA 1.011 5.513 4.470 0.054 0.000 0.299 101 S C 0.151 174.705 174.600 -0.076 0.000 1.116 101 S CA 0.190 58.340 58.200 -0.084 0.000 0.912 101 S CB 2.932 66.085 63.200 -0.079 0.000 1.130 101 S HN 1.905 nan 8.310 nan 0.000 0.501 102 G N 0.153 108.896 108.800 -0.096 0.000 2.606 102 G HA2 0.627 4.619 3.960 0.054 0.000 0.300 102 G HA3 0.627 4.619 3.960 0.054 0.000 0.300 102 G C -1.016 173.792 174.900 -0.153 0.000 1.360 102 G CA -0.244 44.804 45.100 -0.086 0.000 0.783 102 G HN 1.463 nan 8.290 nan 0.000 0.484 103 S N -1.246 114.380 115.700 -0.123 0.000 2.593 103 S HA 0.501 5.003 4.470 0.054 0.000 0.297 103 S C 0.629 175.144 174.600 -0.142 0.000 1.112 103 S CA -0.604 57.488 58.200 -0.180 0.000 1.043 103 S CB 1.404 64.563 63.200 -0.069 0.000 1.054 103 S HN 0.502 nan 8.310 nan 0.000 0.516 104 Y N 1.649 121.954 120.300 0.009 0.000 2.207 104 Y HA -0.118 4.462 4.550 0.050 0.000 0.287 104 Y C 2.979 178.877 175.900 -0.004 0.000 1.156 104 Y CA 1.593 59.698 58.100 0.009 0.000 1.182 104 Y CB -1.157 37.307 38.460 0.005 0.000 0.979 104 Y HN 0.674 nan 8.280 nan 0.000 0.521 105 S N -0.163 115.619 115.700 0.137 0.000 2.359 105 S HA -0.212 4.290 4.470 0.054 0.000 0.224 105 S C 2.441 177.049 174.600 0.013 0.000 1.035 105 S CA 1.362 59.600 58.200 0.063 0.000 1.018 105 S CB -1.080 62.151 63.200 0.051 0.000 0.876 105 S HN 0.666 nan 8.310 nan 0.000 0.448 106 G N 1.369 110.185 108.800 0.026 0.000 2.408 106 G HA2 -0.088 3.905 3.960 0.054 0.000 0.217 106 G HA3 -0.088 3.905 3.960 0.054 0.000 0.217 106 G C 1.344 176.235 174.900 -0.015 0.000 1.150 106 G CA 0.559 45.678 45.100 0.032 0.000 0.776 106 G HN 0.491 nan 8.290 nan 0.000 0.542 107 I N 0.456 121.038 120.570 0.020 0.000 2.179 107 I HA -0.158 4.045 4.170 0.054 0.000 0.242 107 I C 2.761 178.871 176.117 -0.013 0.000 1.088 107 I CA 0.500 61.820 61.300 0.033 0.000 1.357 107 I CB -0.360 37.693 38.000 0.088 0.000 1.051 107 I HN 0.008 nan 8.210 nan 0.000 0.409 108 V N 0.316 120.224 119.914 -0.010 0.000 2.332 108 V HA -0.298 3.854 4.120 0.054 0.000 0.248 108 V C 2.565 178.569 176.094 -0.149 0.000 1.055 108 V CA 2.261 64.535 62.300 -0.044 0.000 1.038 108 V CB -0.695 31.117 31.823 -0.019 0.000 0.651 108 V HN 0.388 nan 8.190 nan 0.000 0.450 109 S N 0.533 116.065 115.700 -0.281 0.000 2.370 109 S HA -0.162 4.340 4.470 0.054 0.000 0.226 109 S C 2.039 176.142 174.600 -0.829 0.000 1.033 109 S CA 1.478 59.302 58.200 -0.626 0.000 1.011 109 S CB -0.696 61.958 63.200 -0.909 0.000 0.852 109 S HN 0.719 nan 8.310 nan 0.000 0.457 110 G N 1.157 109.607 108.800 -0.583 0.000 2.403 110 G HA2 -0.070 3.922 3.960 0.054 0.000 0.216 110 G HA3 -0.070 3.922 3.960 0.054 0.000 0.216 110 G C 1.328 176.274 174.900 0.076 0.000 1.154 110 G CA 0.420 45.432 45.100 -0.146 0.000 0.784 110 G HN 0.489 nan 8.290 nan 0.000 0.538 111 I N 0.472 121.048 120.570 0.011 0.000 2.252 111 I HA -0.102 4.101 4.170 0.054 0.000 0.245 111 I C 2.714 178.854 176.117 0.039 0.000 1.102 111 I CA 1.053 62.384 61.300 0.051 0.000 1.385 111 I CB -0.184 37.834 38.000 0.031 0.000 1.064 111 I HN 0.219 nan 8.210 nan 0.000 0.414 112 E N -0.064 120.129 120.200 -0.013 0.000 2.077 112 E HA -0.283 4.099 4.350 0.054 0.000 0.193 112 E C 1.890 178.508 176.600 0.030 0.000 0.989 112 E CA 1.588 57.978 56.400 -0.016 0.000 0.800 112 E CB -0.271 29.399 29.700 -0.049 0.000 0.746 112 E HN 0.530 nan 8.360 nan 0.000 0.452 113 W N 1.638 122.892 121.300 -0.077 0.000 2.318 113 W HA -0.286 4.400 4.660 0.043 0.000 0.313 113 W C 2.437 178.951 176.519 -0.008 0.000 1.221 113 W CA 2.432 59.791 57.345 0.024 0.000 1.266 113 W CB -0.337 29.241 29.460 0.196 0.000 1.150 113 W HN 0.045 nan 8.180 nan 0.000 0.496 114 A N -0.439 122.524 122.820 0.239 0.000 1.902 114 A HA -0.214 4.139 4.320 0.054 0.000 0.217 114 A C 1.877 179.366 177.584 -0.159 0.000 1.181 114 A CA 2.539 54.605 52.037 0.048 0.000 0.623 114 A CB -1.398 17.713 19.000 0.184 0.000 0.818 114 A HN 0.349 nan 8.150 nan 0.000 0.443 115 T N -0.402 114.095 114.554 -0.096 0.000 2.708 115 T HA -0.106 4.276 4.350 0.054 0.000 0.266 115 T C 1.913 176.510 174.700 -0.172 0.000 1.037 115 T CA 1.945 63.982 62.100 -0.104 0.000 1.146 115 T CB -0.505 68.329 68.868 -0.056 0.000 0.865 115 T HN 0.521 nan 8.240 nan 0.000 0.435 116 T N 2.010 116.430 114.554 -0.224 0.000 3.023 116 T HA 0.029 4.411 4.350 0.054 0.000 0.266 116 T C 1.490 175.974 174.700 -0.360 0.000 1.093 116 T CA 0.555 62.505 62.100 -0.249 0.000 1.129 116 T CB -0.101 68.641 68.868 -0.209 0.000 0.899 116 T HN 0.338 nan 8.240 nan 0.000 0.491 117 N N 0.684 119.039 118.700 -0.574 0.000 2.276 117 N HA 0.179 4.951 4.740 0.054 0.000 0.212 117 N C 1.078 176.285 175.510 -0.506 0.000 1.127 117 N CA 0.290 52.920 53.050 -0.700 0.000 0.834 117 N CB 0.716 38.343 38.487 -1.432 0.000 1.014 117 N HN 0.472 nan 8.380 nan 0.000 0.491 118 G N 1.449 110.046 108.800 -0.338 0.000 2.221 118 G HA2 -0.254 3.738 3.960 0.054 0.000 0.265 118 G HA3 -0.254 3.738 3.960 0.054 0.000 0.265 118 G C 0.291 175.062 174.900 -0.214 0.000 1.041 118 G CA -0.057 44.906 45.100 -0.229 0.000 0.807 118 G HN 0.135 nan 8.290 nan 0.000 0.502 119 M N 0.252 119.714 119.600 -0.231 0.000 2.243 119 M HA 0.229 4.741 4.480 0.054 0.000 0.341 119 M C 1.046 177.312 176.300 -0.056 0.000 1.130 119 M CA 0.128 55.343 55.300 -0.142 0.000 1.162 119 M CB 0.353 32.902 32.600 -0.084 0.000 1.497 119 M HN 0.114 nan 8.290 nan 0.000 0.456 120 D N 0.878 121.272 120.400 -0.008 0.000 2.324 120 D HA 0.138 4.811 4.640 0.054 0.000 0.212 120 D C 0.044 176.371 176.300 0.045 0.000 0.984 120 D CA 0.884 54.895 54.000 0.018 0.000 0.885 120 D CB 0.814 41.633 40.800 0.031 0.000 0.996 120 D HN 0.287 nan 8.370 nan 0.000 0.505 121 V N 1.438 121.387 119.914 0.058 0.000 2.841 121 V HA 0.415 4.567 4.120 0.054 0.000 0.310 121 V C -0.446 175.697 176.094 0.083 0.000 1.090 121 V CA -0.753 61.591 62.300 0.073 0.000 0.930 121 V CB 3.050 34.918 31.823 0.075 0.000 1.014 121 V HN -0.101 nan 8.190 nan 0.000 0.425 122 I N 3.108 123.729 120.570 0.084 0.000 2.465 122 I HA 0.454 4.657 4.170 0.054 0.000 0.291 122 I C -0.592 175.576 176.117 0.085 0.000 1.014 122 I CA -0.480 60.876 61.300 0.094 0.000 1.093 122 I CB 2.122 40.178 38.000 0.093 0.000 1.267 122 I HN 0.704 nan 8.210 nan 0.000 0.431 123 N N 6.618 125.371 118.700 0.089 0.000 2.392 123 N HA 0.567 5.339 4.740 0.054 0.000 0.283 123 N C -1.288 174.277 175.510 0.091 0.000 1.003 123 N CA -0.459 52.639 53.050 0.081 0.000 0.892 123 N CB 1.317 39.846 38.487 0.070 0.000 1.193 123 N HN 0.503 nan 8.380 nan 0.000 0.487 124 M N 2.425 122.079 119.600 0.090 0.000 1.987 124 M HA 0.215 4.728 4.480 0.054 0.000 0.298 124 M C -0.592 175.772 176.300 0.107 0.000 0.892 124 M CA -0.400 54.961 55.300 0.100 0.000 0.885 124 M CB 1.405 34.063 32.600 0.097 0.000 1.469 124 M HN 0.439 nan 8.290 nan 0.000 0.389 125 S N 4.482 120.268 115.700 0.143 0.000 3.983 125 S HA 0.436 4.938 4.470 0.054 0.000 0.194 125 S C -0.549 174.163 174.600 0.187 0.000 1.464 125 S CA -0.446 57.866 58.200 0.186 0.000 1.021 125 S CB -0.890 62.451 63.200 0.235 0.000 1.424 125 S HN 0.552 nan 8.310 nan 0.000 0.473 126 L N -2.149 119.135 121.223 0.102 0.000 2.671 126 L HA 1.061 5.434 4.340 0.054 0.000 0.259 126 L C -0.542 176.358 176.870 0.051 0.000 1.021 126 L CA -0.758 54.111 54.840 0.049 0.000 0.871 126 L CB 1.125 43.206 42.059 0.036 0.000 1.472 126 L HN 0.111 nan 8.230 nan 0.000 0.410 127 G N -1.318 107.504 108.800 0.037 0.000 2.616 127 G HA2 0.685 4.677 3.960 0.054 0.000 0.294 127 G HA3 0.685 4.677 3.960 0.054 0.000 0.294 127 G C -1.433 173.508 174.900 0.068 0.000 1.489 127 G CA -0.114 45.021 45.100 0.058 0.000 0.836 127 G HN 1.048 nan 8.290 nan 0.000 0.527 128 G N -1.228 107.653 108.800 0.134 0.000 2.569 128 G HA2 0.718 4.710 3.960 0.054 0.000 0.300 128 G HA3 0.718 4.710 3.960 0.054 0.000 0.300 128 G C 0.766 175.786 174.900 0.201 0.000 1.269 128 G CA 0.449 45.640 45.100 0.152 0.000 0.959 128 G HN 1.495 nan 8.290 nan 0.000 0.478 129 A N -0.140 122.779 122.820 0.164 0.000 2.066 129 A HA 0.421 4.773 4.320 0.054 0.000 0.218 129 A C 1.284 179.018 177.584 0.250 0.000 1.157 129 A CA 1.114 53.253 52.037 0.170 0.000 0.670 129 A CB -0.123 18.936 19.000 0.100 0.000 0.804 129 A HN 0.563 nan 8.150 nan 0.000 0.453 130 S N -1.753 114.062 115.700 0.191 0.000 2.536 130 S HA 0.642 5.144 4.470 0.054 0.000 0.298 130 S C 0.316 174.788 174.600 -0.214 0.000 1.083 130 S CA -0.308 57.861 58.200 -0.052 0.000 0.995 130 S CB 1.836 65.038 63.200 0.004 0.000 1.058 130 S HN 0.563 nan 8.310 nan 0.000 0.488 131 G N 0.879 109.181 108.800 -0.829 0.000 2.857 131 G HA2 0.767 4.760 3.960 0.054 0.000 0.217 131 G HA3 0.767 4.760 3.960 0.054 0.000 0.217 131 G C -0.681 173.784 174.900 -0.725 0.000 1.357 131 G CA -0.528 44.175 45.100 -0.663 0.000 1.033 131 G HN 1.016 nan 8.290 nan 0.000 0.571 132 S N -2.614 112.795 115.700 -0.484 0.000 2.550 132 S HA 0.444 4.946 4.470 0.054 0.000 0.270 132 S C 0.876 175.341 174.600 -0.226 0.000 1.145 132 S CA 0.569 58.493 58.200 -0.459 0.000 0.852 132 S CB 1.303 64.117 63.200 -0.643 0.000 1.119 132 S HN 1.188 nan 8.310 nan 0.000 0.465 133 T N -0.053 114.391 114.554 -0.183 0.000 2.867 133 T HA 0.030 4.412 4.350 0.054 0.000 0.268 133 T C 2.040 176.653 174.700 -0.145 0.000 1.057 133 T CA 1.222 63.234 62.100 -0.146 0.000 1.136 133 T CB -0.865 67.939 68.868 -0.106 0.000 0.874 133 T HN 1.085 nan 8.240 nan 0.000 0.466 134 A N 1.491 124.239 122.820 -0.121 0.000 1.902 134 A HA 0.109 4.461 4.320 0.054 0.000 0.217 134 A C 2.455 179.982 177.584 -0.095 0.000 1.181 134 A CA 1.698 53.682 52.037 -0.088 0.000 0.623 134 A CB -0.812 18.156 19.000 -0.053 0.000 0.818 134 A HN 0.562 nan 8.150 nan 0.000 0.443 135 M N -0.757 118.785 119.600 -0.096 0.000 2.132 135 M HA -0.140 4.372 4.480 0.054 0.000 0.263 135 M C 2.191 178.378 176.300 -0.189 0.000 1.065 135 M CA 2.175 57.447 55.300 -0.046 0.000 1.122 135 M CB -0.168 32.481 32.600 0.082 0.000 1.365 135 M HN 0.454 nan 8.290 nan 0.000 0.411 136 K N -0.098 120.049 120.400 -0.422 0.000 2.032 136 K HA -0.270 4.082 4.320 0.054 0.000 0.209 136 K C 2.059 178.431 176.600 -0.381 0.000 1.048 136 K CA 2.029 57.834 56.287 -0.803 0.000 0.927 136 K CB -0.287 31.732 32.500 -0.803 0.000 0.712 136 K HN 0.476 nan 8.250 nan 0.000 0.441 137 Q N -0.160 119.502 119.800 -0.231 0.000 2.061 137 Q HA -0.201 4.171 4.340 0.054 0.000 0.204 137 Q C 1.919 177.860 176.000 -0.098 0.000 0.984 137 Q CA 1.775 57.497 55.803 -0.135 0.000 0.846 137 Q CB -0.199 28.481 28.738 -0.097 0.000 0.902 137 Q HN 0.460 nan 8.270 nan 0.000 0.421 138 A N 0.184 122.950 122.820 -0.090 0.000 1.877 138 A HA -0.170 4.182 4.320 0.054 0.000 0.216 138 A C 2.181 179.748 177.584 -0.028 0.000 1.186 138 A CA 1.891 53.899 52.037 -0.048 0.000 0.620 138 A CB -1.055 17.925 19.000 -0.034 0.000 0.822 138 A HN 0.456 nan 8.150 nan 0.000 0.443 139 V N -1.849 118.039 119.914 -0.043 0.000 2.427 139 V HA -0.179 3.973 4.120 0.054 0.000 0.248 139 V C 1.786 177.892 176.094 0.020 0.000 1.051 139 V CA 2.322 64.623 62.300 0.001 0.000 1.048 139 V CB -1.006 30.832 31.823 0.024 0.000 0.666 139 V HN 0.362 nan 8.190 nan 0.000 0.456 140 D N 1.306 121.690 120.400 -0.027 0.000 2.104 140 D HA -0.147 4.525 4.640 0.054 0.000 0.194 140 D C 2.125 178.459 176.300 0.057 0.000 0.994 140 D CA 1.762 55.779 54.000 0.028 0.000 0.830 140 D CB -0.459 40.324 40.800 -0.027 0.000 0.959 140 D HN 0.470 nan 8.370 nan 0.000 0.452 141 N N 0.581 119.288 118.700 0.012 0.000 2.120 141 N HA -0.107 4.665 4.740 0.054 0.000 0.188 141 N C 1.705 177.229 175.510 0.023 0.000 1.024 141 N CA 1.372 54.425 53.050 0.004 0.000 0.852 141 N CB -0.474 38.003 38.487 -0.017 0.000 1.003 141 N HN 0.143 nan 8.380 nan 0.000 0.424 142 A N 0.149 122.995 122.820 0.043 0.000 1.877 142 A HA -0.189 4.163 4.320 0.054 0.000 0.216 142 A C 2.180 179.830 177.584 0.110 0.000 1.186 142 A CA 1.174 53.245 52.037 0.057 0.000 0.620 142 A CB -1.045 17.993 19.000 0.063 0.000 0.822 142 A HN 0.371 nan 8.150 nan 0.000 0.443 143 Y N 0.683 120.977 120.300 -0.010 0.000 2.181 143 Y HA -0.097 4.487 4.550 0.057 0.000 0.288 143 Y C 2.665 178.558 175.900 -0.011 0.000 1.146 143 Y CA 0.915 59.012 58.100 -0.004 0.000 1.164 143 Y CB -0.691 37.771 38.460 0.003 0.000 0.982 143 Y HN 0.305 nan 8.280 nan 0.000 0.515 144 A N 0.007 122.815 122.820 -0.021 0.000 2.015 144 A HA -0.139 4.213 4.320 0.054 0.000 0.219 144 A C 2.301 179.826 177.584 -0.098 0.000 1.163 144 A CA 1.249 53.221 52.037 -0.108 0.000 0.646 144 A CB -0.544 18.429 19.000 -0.044 0.000 0.806 144 A HN 0.334 nan 8.150 nan 0.000 0.448 145 R N -0.782 119.685 120.500 -0.055 0.000 2.276 145 R HA 0.012 4.384 4.340 0.054 0.000 0.203 145 R C 1.071 177.334 176.300 -0.061 0.000 1.017 145 R CA 0.949 57.016 56.100 -0.054 0.000 1.010 145 R CB -0.416 29.859 30.300 -0.042 0.000 0.900 145 R HN 0.838 nan 8.270 nan 0.000 0.469 146 G N 0.249 109.004 108.800 -0.075 0.000 2.135 146 G HA2 -0.198 3.794 3.960 0.054 0.000 0.183 146 G HA3 -0.198 3.794 3.960 0.054 0.000 0.183 146 G C -0.224 174.675 174.900 -0.002 0.000 1.004 146 G CA 0.061 45.120 45.100 -0.069 0.000 0.677 146 G HN 0.129 nan 8.290 nan 0.000 0.512 147 V N 0.887 120.829 119.914 0.047 0.000 2.465 147 V HA 0.548 4.700 4.120 0.054 0.000 0.279 147 V C 0.974 177.181 176.094 0.188 0.000 1.045 147 V CA -0.826 61.527 62.300 0.089 0.000 0.938 147 V CB 1.849 33.714 31.823 0.069 0.000 0.986 147 V HN 0.231 nan 8.190 nan 0.000 0.467 148 V N 5.814 125.816 119.914 0.147 0.000 2.455 148 V HA 0.236 4.388 4.120 0.054 0.000 0.273 148 V C 0.074 176.230 176.094 0.103 0.000 1.045 148 V CA -0.211 62.184 62.300 0.160 0.000 0.976 148 V CB 1.360 33.253 31.823 0.115 0.000 0.993 148 V HN 0.632 nan 8.190 nan 0.000 0.475 149 V N 6.444 126.395 119.914 0.062 0.000 2.357 149 V HA 0.483 4.635 4.120 0.054 0.000 0.284 149 V C -0.112 175.987 176.094 0.007 0.000 1.018 149 V CA -0.479 61.841 62.300 0.033 0.000 0.841 149 V CB 1.645 33.478 31.823 0.017 0.000 0.991 149 V HN 0.603 nan 8.190 nan 0.000 0.437 150 V N 3.568 123.503 119.914 0.035 0.000 2.628 150 V HA 0.965 5.117 4.120 0.054 0.000 0.306 150 V C 0.161 176.281 176.094 0.043 0.000 1.045 150 V CA -0.435 61.885 62.300 0.032 0.000 0.905 150 V CB 1.744 33.595 31.823 0.047 0.000 0.997 150 V HN 1.034 nan 8.190 nan 0.000 0.436 151 A N 2.737 125.577 122.820 0.032 0.000 2.539 151 A HA 0.930 5.282 4.320 0.054 0.000 0.296 151 A C -0.245 177.359 177.584 0.034 0.000 1.073 151 A CA -0.305 51.757 52.037 0.041 0.000 0.700 151 A CB 1.601 20.623 19.000 0.036 0.000 1.296 151 A HN 1.534 nan 8.150 nan 0.000 0.405 152 A N 0.538 123.388 122.820 0.051 0.000 2.477 152 A HA 0.528 4.880 4.320 0.054 0.000 0.246 152 A C 1.345 178.939 177.584 0.015 0.000 1.078 152 A CA 0.411 52.480 52.037 0.053 0.000 0.770 152 A CB -0.010 19.039 19.000 0.082 0.000 1.011 152 A HN 2.173 nan 8.150 nan 0.000 0.494 153 A N 2.263 125.083 122.820 0.001 0.000 1.969 153 A HA 0.456 4.808 4.320 0.054 0.000 0.218 153 A C 1.406 178.960 177.584 -0.049 0.000 1.169 153 A CA 1.643 53.651 52.037 -0.049 0.000 0.635 153 A CB -0.664 18.297 19.000 -0.065 0.000 0.810 153 A HN 2.751 nan 8.150 nan 0.000 0.445 154 G N -2.044 106.758 108.800 0.003 0.000 2.335 154 G HA2 0.156 4.148 3.960 0.054 0.000 0.592 154 G HA3 0.156 4.148 3.960 0.054 0.000 0.592 154 G C -0.971 173.971 174.900 0.069 0.000 1.442 154 G CA -0.282 44.826 45.100 0.013 0.000 0.976 154 G HN 0.114 nan 8.290 nan 0.000 0.652 155 N N 0.071 118.815 118.700 0.074 0.000 2.389 155 N HA 0.283 5.055 4.740 0.054 0.000 0.260 155 N C 1.182 176.758 175.510 0.111 0.000 1.191 155 N CA 0.242 53.380 53.050 0.146 0.000 0.885 155 N CB 1.150 39.655 38.487 0.030 0.000 1.162 155 N HN 0.351 nan 8.380 nan 0.000 0.512 156 S N -0.511 115.227 115.700 0.064 0.000 2.575 156 S HA 0.274 4.776 4.470 0.054 0.000 0.215 156 S C 1.267 175.894 174.600 0.045 0.000 0.966 156 S CA 0.143 58.368 58.200 0.041 0.000 0.911 156 S CB 0.117 63.323 63.200 0.011 0.000 0.780 156 S HN 0.649 nan 8.310 nan 0.000 0.514 157 G N 2.959 111.793 108.800 0.057 0.000 2.601 157 G HA2 -0.263 3.729 3.960 0.054 0.000 0.261 157 G HA3 -0.263 3.729 3.960 0.054 0.000 0.261 157 G C -0.558 174.354 174.900 0.020 0.000 1.289 157 G CA -0.073 45.051 45.100 0.040 0.000 0.920 157 G HN 0.598 nan 8.290 nan 0.000 0.571 158 N N -0.943 117.791 118.700 0.056 0.000 2.272 158 N HA 0.620 5.392 4.740 0.054 0.000 0.305 158 N C -1.190 174.383 175.510 0.105 0.000 1.103 158 N CA -0.023 53.089 53.050 0.104 0.000 0.791 158 N CB 2.208 40.826 38.487 0.220 0.000 1.356 158 N HN 0.995 nan 8.380 nan 0.000 0.486 159 S N 0.531 116.300 115.700 0.114 0.000 2.461 159 S HA 0.547 5.050 4.470 0.054 0.000 0.216 159 S C 0.547 175.203 174.600 0.093 0.000 1.201 159 S CA 0.348 58.600 58.200 0.087 0.000 1.171 159 S CB -0.764 62.472 63.200 0.060 0.000 1.169 159 S HN 1.183 nan 8.310 nan 0.000 0.456 160 G N 3.456 112.312 108.800 0.094 0.000 2.583 160 G HA2 -0.290 3.702 3.960 0.054 0.000 0.292 160 G HA3 -0.290 3.702 3.960 0.054 0.000 0.292 160 G C 0.863 175.791 174.900 0.046 0.000 1.203 160 G CA 0.468 45.603 45.100 0.059 0.000 0.987 160 G HN 1.312 nan 8.290 nan 0.000 0.554 161 S N 0.694 116.382 115.700 -0.020 0.000 2.614 161 S HA 0.416 4.918 4.470 0.054 0.000 0.230 161 S C 0.910 175.561 174.600 0.086 0.000 0.952 161 S CA 1.124 59.249 58.200 -0.125 0.000 0.949 161 S CB -0.483 62.611 63.200 -0.176 0.000 0.786 161 S HN 0.826 nan 8.310 nan 0.000 0.478 162 T N 3.305 117.946 114.554 0.145 0.000 2.901 162 T HA 0.119 4.501 4.350 0.054 0.000 0.301 162 T C -0.021 174.780 174.700 0.169 0.000 1.012 162 T CA -0.205 61.972 62.100 0.129 0.000 1.135 162 T CB 0.426 69.339 68.868 0.076 0.000 0.936 162 T HN 0.311 nan 8.240 nan 0.000 0.539 163 N N 2.126 120.882 118.700 0.093 0.000 2.430 163 N HA 0.066 4.838 4.740 0.054 0.000 0.265 163 N C 0.763 176.236 175.510 -0.062 0.000 1.100 163 N CA -0.154 52.885 53.050 -0.019 0.000 0.961 163 N CB 1.052 39.529 38.487 -0.017 0.000 1.075 163 N HN 0.728 nan 8.380 nan 0.000 0.478 164 T N 0.863 115.342 114.554 -0.124 0.000 3.132 164 T HA 0.332 4.714 4.350 0.054 0.000 0.274 164 T C 0.949 175.573 174.700 -0.127 0.000 1.011 164 T CA -0.336 61.707 62.100 -0.095 0.000 0.899 164 T CB -0.417 68.414 68.868 -0.062 0.000 1.089 164 T HN 0.356 nan 8.240 nan 0.000 0.543 165 I N 2.368 122.827 120.570 -0.185 0.000 2.529 165 I HA 0.493 4.695 4.170 0.054 0.000 0.284 165 I C 1.301 177.254 176.117 -0.273 0.000 1.082 165 I CA -0.443 60.725 61.300 -0.220 0.000 1.406 165 I CB 0.886 38.729 38.000 -0.261 0.000 1.405 165 I HN 0.339 nan 8.210 nan 0.000 0.548 166 G N 5.012 113.667 108.800 -0.241 0.000 2.583 166 G HA2 0.467 4.459 3.960 0.054 0.000 0.280 166 G HA3 0.467 4.459 3.960 0.054 0.000 0.280 166 G C -1.420 173.195 174.900 -0.474 0.000 1.376 166 G CA -0.357 44.593 45.100 -0.250 0.000 1.043 166 G HN 0.421 nan 8.290 nan 0.000 0.538 167 Y N -0.213 120.008 120.300 -0.133 0.000 2.409 167 Y HA 0.383 4.965 4.550 0.054 0.000 0.339 167 Y C -1.297 174.574 175.900 -0.048 0.000 1.033 167 Y CA -1.941 56.030 58.100 -0.215 0.000 1.094 167 Y CB 2.810 41.119 38.460 -0.251 0.000 1.210 167 Y HN 0.297 nan 8.280 nan 0.000 0.456 168 P HA 0.046 nan 4.420 nan 0.000 0.255 168 P C 0.806 178.064 177.300 -0.071 0.000 1.248 168 P CA 0.699 63.851 63.100 0.086 0.000 0.807 168 P CB 0.271 32.147 31.700 0.292 0.000 1.150 169 A N 1.339 124.081 122.820 -0.129 0.000 1.986 169 A HA -0.202 4.150 4.320 0.054 0.000 0.220 169 A C 2.321 179.765 177.584 -0.233 0.000 1.171 169 A CA 1.624 53.575 52.037 -0.143 0.000 0.640 169 A CB -1.131 17.788 19.000 -0.134 0.000 0.811 169 A HN 0.143 nan 8.150 nan 0.000 0.451 170 K N -1.664 118.452 120.400 -0.472 0.000 2.283 170 K HA -0.064 4.288 4.320 0.054 0.000 0.202 170 K C -0.496 175.946 176.600 -0.263 0.000 1.048 170 K CA 0.121 56.107 56.287 -0.501 0.000 0.948 170 K CB -0.151 31.764 32.500 -0.976 0.000 0.742 170 K HN 0.501 nan 8.250 nan 0.000 0.458 171 Y N 1.824 122.090 120.300 -0.057 0.000 2.497 171 Y HA -0.085 4.494 4.550 0.048 0.000 0.334 171 Y C 1.205 177.075 175.900 -0.049 0.000 1.199 171 Y CA -0.385 57.717 58.100 0.003 0.000 1.425 171 Y CB 0.417 38.902 38.460 0.043 0.000 1.291 171 Y HN 0.037 nan 8.280 nan 0.000 0.562 172 D N 0.387 120.876 120.400 0.147 0.000 2.221 172 D HA -0.151 4.521 4.640 0.054 0.000 0.204 172 D C 1.699 177.963 176.300 -0.061 0.000 0.982 172 D CA 1.757 55.779 54.000 0.037 0.000 0.857 172 D CB -0.193 40.639 40.800 0.054 0.000 0.934 172 D HN 0.554 nan 8.370 nan 0.000 0.475 173 S N -0.563 115.089 115.700 -0.080 0.000 2.603 173 S HA 0.116 4.618 4.470 0.054 0.000 0.220 173 S C 0.680 175.007 174.600 -0.454 0.000 0.967 173 S CA -0.341 57.636 58.200 -0.371 0.000 0.920 173 S CB 0.213 63.327 63.200 -0.143 0.000 0.773 173 S HN -0.093 nan 8.310 nan 0.000 0.529 174 V N 1.983 121.781 119.914 -0.192 0.000 2.555 174 V HA 0.447 4.599 4.120 0.054 0.000 0.302 174 V C -0.145 175.883 176.094 -0.110 0.000 1.038 174 V CA -1.069 61.157 62.300 -0.124 0.000 0.887 174 V CB 1.686 33.511 31.823 0.004 0.000 0.991 174 V HN 0.355 nan 8.190 nan 0.000 0.434 175 I N 3.706 124.223 120.570 -0.088 0.000 2.396 175 I HA 0.432 4.635 4.170 0.054 0.000 0.289 175 I C 0.752 176.849 176.117 -0.034 0.000 1.056 175 I CA 0.061 61.330 61.300 -0.052 0.000 1.365 175 I CB 1.103 39.089 38.000 -0.023 0.000 1.407 175 I HN 0.725 nan 8.210 nan 0.000 0.509 176 A N 7.348 130.142 122.820 -0.045 0.000 2.302 176 A HA 0.582 4.934 4.320 0.054 0.000 0.295 176 A C -0.317 177.248 177.584 -0.031 0.000 1.235 176 A CA -0.381 51.625 52.037 -0.052 0.000 0.876 176 A CB 0.391 19.336 19.000 -0.092 0.000 1.133 176 A HN 0.495 nan 8.150 nan 0.000 0.533 177 V N 3.258 123.167 119.914 -0.009 0.000 2.384 177 V HA 0.627 4.780 4.120 0.054 0.000 0.287 177 V C 0.985 177.085 176.094 0.011 0.000 1.020 177 V CA -0.049 62.258 62.300 0.012 0.000 0.850 177 V CB 1.299 33.147 31.823 0.042 0.000 0.987 177 V HN 1.071 nan 8.190 nan 0.000 0.436 178 G N 2.864 111.661 108.800 -0.005 0.000 2.531 178 G HA2 0.741 4.733 3.960 0.054 0.000 0.313 178 G HA3 0.741 4.733 3.960 0.054 0.000 0.313 178 G C -0.589 174.315 174.900 0.007 0.000 1.238 178 G CA -0.287 44.800 45.100 -0.020 0.000 0.994 178 G HN 1.077 nan 8.290 nan 0.000 0.493 179 A N -0.745 122.064 122.820 -0.018 0.000 2.342 179 A HA 0.748 5.100 4.320 0.054 0.000 0.323 179 A C 0.005 177.544 177.584 -0.075 0.000 1.125 179 A CA -0.408 51.629 52.037 -0.000 0.000 0.785 179 A CB 1.430 20.493 19.000 0.106 0.000 1.221 179 A HN 1.795 nan 8.150 nan 0.000 0.463 180 V N -0.110 119.801 119.914 -0.006 0.000 3.177 180 V HA 0.875 5.027 4.120 0.054 0.000 0.319 180 V C -0.299 175.828 176.094 0.055 0.000 1.125 180 V CA -0.564 61.741 62.300 0.009 0.000 1.029 180 V CB 1.639 33.497 31.823 0.058 0.000 1.119 180 V HN 0.958 nan 8.190 nan 0.000 0.452 181 D N -0.085 120.338 120.400 0.038 0.000 2.595 181 D HA 0.342 5.014 4.640 0.054 0.000 0.268 181 D C 1.256 177.546 176.300 -0.017 0.000 1.181 181 D CA 0.136 54.162 54.000 0.042 0.000 1.085 181 D CB 0.745 41.532 40.800 -0.022 0.000 1.186 181 D HN 0.739 nan 8.370 nan 0.000 0.621 182 S N -1.273 114.241 115.700 -0.310 0.000 2.507 182 S HA -0.110 4.392 4.470 0.054 0.000 0.235 182 S C 0.723 175.188 174.600 -0.225 0.000 0.988 182 S CA 0.380 58.216 58.200 -0.606 0.000 0.944 182 S CB -0.601 61.950 63.200 -1.082 0.000 0.762 182 S HN 0.458 nan 8.310 nan 0.000 0.526 183 N N 0.902 119.525 118.700 -0.130 0.000 2.230 183 N HA 0.208 4.980 4.740 0.054 0.000 0.202 183 N C -0.269 175.220 175.510 -0.035 0.000 1.119 183 N CA 0.531 53.537 53.050 -0.073 0.000 0.851 183 N CB 0.503 38.950 38.487 -0.067 0.000 0.990 183 N HN 0.349 nan 8.380 nan 0.000 0.497 184 S N 0.328 116.022 115.700 -0.011 0.000 3.490 184 S HA -0.138 4.364 4.470 0.054 0.000 0.301 184 S C -0.080 174.535 174.600 0.025 0.000 1.233 184 S CA 0.312 58.519 58.200 0.012 0.000 0.914 184 S CB -1.377 61.818 63.200 -0.009 0.000 1.047 184 S HN 0.440 nan 8.310 nan 0.000 0.602 185 N N 1.607 120.320 118.700 0.021 0.000 2.509 185 N HA 0.255 5.027 4.740 0.054 0.000 0.287 185 N C 0.294 175.837 175.510 0.055 0.000 1.121 185 N CA -0.549 52.532 53.050 0.051 0.000 0.977 185 N CB 0.641 39.128 38.487 -0.001 0.000 1.167 185 N HN 0.447 nan 8.380 nan 0.000 0.476 186 R N 0.991 121.546 120.500 0.092 0.000 2.489 186 R HA 0.225 4.597 4.340 0.054 0.000 0.287 186 R C -0.297 175.876 176.300 -0.212 0.000 1.053 186 R CA -0.379 55.644 56.100 -0.128 0.000 1.036 186 R CB 0.243 30.297 30.300 -0.410 0.000 0.966 186 R HN 0.604 nan 8.270 nan 0.000 0.432 187 A N 3.328 125.941 122.820 -0.346 0.000 2.440 187 A HA 0.098 4.450 4.320 0.054 0.000 0.251 187 A C 1.335 178.560 177.584 -0.597 0.000 1.089 187 A CA 0.187 51.878 52.037 -0.577 0.000 0.779 187 A CB 0.527 18.877 19.000 -1.083 0.000 1.022 187 A HN 1.024 nan 8.150 nan 0.000 0.492 188 S N 1.927 117.396 115.700 -0.385 0.000 2.400 188 S HA -0.230 4.272 4.470 0.054 0.000 0.232 188 S C 1.329 175.843 174.600 -0.144 0.000 1.025 188 S CA 1.822 59.908 58.200 -0.190 0.000 0.993 188 S CB -0.821 62.346 63.200 -0.054 0.000 0.808 188 S HN 1.163 nan 8.310 nan 0.000 0.478 189 F N 2.060 122.005 119.950 -0.008 0.000 2.661 189 F HA 0.416 4.969 4.527 0.043 0.000 0.298 189 F C 1.013 176.800 175.800 -0.022 0.000 1.137 189 F CA -0.369 57.625 58.000 -0.009 0.000 1.454 189 F CB -1.129 37.871 39.000 -0.001 0.000 1.103 189 F HN 0.105 nan 8.300 nan 0.000 0.577 190 S N 1.367 116.923 115.700 -0.240 0.000 2.515 190 S HA 0.163 4.666 4.470 0.054 0.000 0.285 190 S C 0.530 175.086 174.600 -0.073 0.000 1.265 190 S CA -0.449 57.687 58.200 -0.106 0.000 1.079 190 S CB -0.101 62.941 63.200 -0.263 0.000 0.877 190 S HN 0.384 nan 8.310 nan 0.000 0.493 191 S N 2.751 118.427 115.700 -0.039 0.000 2.569 191 S HA 0.332 4.834 4.470 0.054 0.000 0.274 191 S C 0.072 174.539 174.600 -0.223 0.000 1.353 191 S CA -0.255 57.881 58.200 -0.106 0.000 1.023 191 S CB 0.651 63.794 63.200 -0.095 0.000 0.876 191 S HN 0.858 nan 8.310 nan 0.000 0.540 192 V N -1.082 118.629 119.914 -0.337 0.000 3.040 192 V HA 1.099 5.251 4.120 0.054 0.000 0.312 192 V C 0.075 175.661 176.094 -0.847 0.000 1.115 192 V CA -0.082 61.812 62.300 -0.676 0.000 0.998 192 V CB 1.364 32.692 31.823 -0.824 0.000 1.042 192 V HN 1.234 nan 8.190 nan 0.000 0.433 193 G N 0.205 108.289 108.800 -1.194 0.000 2.352 193 G HA2 0.588 4.580 3.960 0.054 0.000 0.302 193 G HA3 0.588 4.580 3.960 0.054 0.000 0.302 193 G C 0.315 174.984 174.900 -0.385 0.000 1.370 193 G CA -0.153 44.498 45.100 -0.749 0.000 0.918 193 G HN 1.756 nan 8.290 nan 0.000 0.610 194 A N -0.627 122.127 122.820 -0.110 0.000 1.978 194 A HA 0.065 4.418 4.320 0.054 0.000 0.220 194 A C 1.814 179.359 177.584 -0.065 0.000 1.170 194 A CA 2.536 54.560 52.037 -0.022 0.000 0.636 194 A CB -0.371 18.644 19.000 0.025 0.000 0.810 194 A HN 0.717 nan 8.150 nan 0.000 0.448 195 E N -0.896 119.238 120.200 -0.111 0.000 2.502 195 E HA 0.149 4.531 4.350 0.054 0.000 0.194 195 E C 0.199 176.734 176.600 -0.108 0.000 1.062 195 E CA -0.316 56.023 56.400 -0.102 0.000 0.867 195 E CB -0.171 29.450 29.700 -0.132 0.000 0.888 195 E HN 0.492 nan 8.360 nan 0.000 0.510 196 L N 1.208 122.348 121.223 -0.139 0.000 2.513 196 L HA 0.002 4.374 4.340 0.054 0.000 0.272 196 L C 1.035 177.870 176.870 -0.059 0.000 1.187 196 L CA 0.807 55.572 54.840 -0.124 0.000 0.895 196 L CB 0.762 42.708 42.059 -0.188 0.000 1.147 196 L HN -0.007 nan 8.230 nan 0.000 0.483 197 E N 3.590 123.767 120.200 -0.038 0.000 2.228 197 E HA 0.202 4.584 4.350 0.054 0.000 0.197 197 E C -0.372 176.240 176.600 0.019 0.000 0.909 197 E CA 0.658 57.055 56.400 -0.005 0.000 0.911 197 E CB 0.661 30.353 29.700 -0.012 0.000 0.887 197 E HN 0.548 nan 8.360 nan 0.000 0.481 198 V N -1.569 118.355 119.914 0.018 0.000 3.206 198 V HA 0.559 4.711 4.120 0.054 0.000 0.305 198 V C -0.836 175.278 176.094 0.034 0.000 1.257 198 V CA -1.221 61.102 62.300 0.038 0.000 1.057 198 V CB 1.879 33.726 31.823 0.040 0.000 1.075 198 V HN -0.034 nan 8.190 nan 0.000 0.443 199 M N 1.483 121.113 119.600 0.049 0.000 2.664 199 M HA 0.971 5.483 4.480 0.054 0.000 0.314 199 M C -0.144 176.174 176.300 0.029 0.000 1.200 199 M CA -0.345 54.981 55.300 0.044 0.000 0.916 199 M CB 1.767 34.418 32.600 0.084 0.000 1.717 199 M HN 1.370 nan 8.290 nan 0.000 0.470 200 A N 1.850 124.676 122.820 0.009 0.000 2.602 200 A HA 0.900 5.252 4.320 0.054 0.000 0.290 200 A C -2.898 174.622 177.584 -0.105 0.000 1.114 200 A CA -1.357 50.644 52.037 -0.060 0.000 0.683 200 A CB 1.229 20.215 19.000 -0.024 0.000 1.281 200 A HN 0.502 nan 8.150 nan 0.000 0.416 201 P HA 0.306 nan 4.420 nan 0.000 0.267 201 P C 0.602 177.877 177.300 -0.043 0.000 1.209 201 P CA 0.842 63.828 63.100 -0.191 0.000 0.763 201 P CB 0.806 32.215 31.700 -0.486 0.000 0.816 202 G N 1.723 110.608 108.800 0.143 0.000 3.581 202 G HA2 0.436 4.428 3.960 0.054 0.000 0.248 202 G HA3 0.436 4.428 3.960 0.054 0.000 0.248 202 G C -0.103 175.006 174.900 0.348 0.000 1.037 202 G CA 0.127 45.376 45.100 0.249 0.000 0.902 202 G HN 0.672 nan 8.290 nan 0.000 0.512 203 A N -0.056 122.965 122.820 0.336 0.000 2.331 203 A HA 0.682 5.034 4.320 0.054 0.000 0.320 203 A C 1.081 178.867 177.584 0.337 0.000 1.138 203 A CA 0.151 52.389 52.037 0.334 0.000 0.790 203 A CB 0.713 19.868 19.000 0.258 0.000 1.206 203 A HN 1.663 nan 8.150 nan 0.000 0.470 204 G N 1.175 110.136 108.800 0.267 0.000 2.295 204 G HA2 -0.089 3.903 3.960 0.054 0.000 0.287 204 G HA3 -0.089 3.903 3.960 0.054 0.000 0.287 204 G C -0.016 175.109 174.900 0.374 0.000 1.055 204 G CA 0.256 45.519 45.100 0.272 0.000 0.922 204 G HN 1.365 nan 8.290 nan 0.000 0.503 205 V N 0.846 120.955 119.914 0.325 0.000 2.385 205 V HA 0.407 4.559 4.120 0.054 0.000 0.269 205 V C 0.313 176.644 176.094 0.395 0.000 1.043 205 V CA -0.920 61.569 62.300 0.315 0.000 0.906 205 V CB 1.062 33.066 31.823 0.302 0.000 0.995 205 V HN 0.354 nan 8.190 nan 0.000 0.467 206 Y N 4.590 124.986 120.300 0.159 0.000 2.327 206 Y HA 0.610 5.194 4.550 0.055 0.000 0.336 206 Y C 0.419 176.302 175.900 -0.028 0.000 1.035 206 Y CA 0.474 58.649 58.100 0.124 0.000 1.165 206 Y CB 1.384 39.902 38.460 0.097 0.000 1.181 206 Y HN 0.713 nan 8.280 nan 0.000 0.494 207 S N 2.241 117.620 115.700 -0.536 0.000 2.727 207 S HA 0.450 4.952 4.470 0.054 0.000 0.278 207 S C -1.027 173.304 174.600 -0.448 0.000 1.186 207 S CA -0.376 57.448 58.200 -0.627 0.000 0.836 207 S CB 0.415 62.945 63.200 -1.117 0.000 1.186 207 S HN 0.820 nan 8.310 nan 0.000 0.499 208 T N 0.485 114.817 114.554 -0.369 0.000 2.903 208 T HA 0.477 4.859 4.350 0.054 0.000 0.314 208 T C -0.826 173.770 174.700 -0.173 0.000 1.078 208 T CA 0.200 62.037 62.100 -0.438 0.000 1.114 208 T CB 0.309 68.747 68.868 -0.716 0.000 0.987 208 T HN 0.613 nan 8.240 nan 0.000 0.548 209 Y N 1.857 121.977 120.300 -0.301 0.000 2.521 209 Y HA 0.445 5.023 4.550 0.047 0.000 0.332 209 Y C -2.858 173.018 175.900 -0.040 0.000 1.121 209 Y CA -2.358 55.688 58.100 -0.091 0.000 1.037 209 Y CB 2.198 40.651 38.460 -0.012 0.000 1.330 209 Y HN 0.537 nan 8.280 nan 0.000 0.452 210 P HA 0.240 nan 4.420 nan 0.000 0.275 210 P C -1.067 176.172 177.300 -0.102 0.000 1.228 210 P CA -0.084 62.896 63.100 -0.199 0.000 0.786 210 P CB 0.841 32.378 31.700 -0.272 0.000 0.927 211 T N 3.308 117.831 114.554 -0.053 0.000 2.749 211 T HA 0.206 4.588 4.350 0.054 0.000 0.287 211 T C 0.234 174.860 174.700 -0.123 0.000 0.970 211 T CA -0.336 61.716 62.100 -0.081 0.000 0.980 211 T CB -0.474 68.352 68.868 -0.071 0.000 0.924 211 T HN 0.405 nan 8.240 nan 0.000 0.456 212 N N 0.920 119.474 118.700 -0.244 0.000 2.725 212 N HA -0.146 4.626 4.740 0.054 0.000 0.249 212 N C 0.045 175.288 175.510 -0.444 0.000 1.103 212 N CA 1.291 53.994 53.050 -0.579 0.000 0.707 212 N CB -1.155 37.129 38.487 -0.339 0.000 1.043 212 N HN 0.675 nan 8.380 nan 0.000 0.553 213 T N -1.787 112.598 114.554 -0.282 0.000 2.604 213 T HA 0.764 5.146 4.350 0.054 0.000 0.267 213 T C -1.494 172.838 174.700 -0.613 0.000 0.923 213 T CA -0.357 61.600 62.100 -0.239 0.000 1.077 213 T CB 0.957 69.851 68.868 0.044 0.000 1.392 213 T HN 0.064 nan 8.240 nan 0.000 0.531 214 Y N -0.706 119.680 120.300 0.143 0.000 2.588 214 Y HA 0.764 5.344 4.550 0.050 0.000 0.343 214 Y C -0.009 175.874 175.900 -0.028 0.000 1.065 214 Y CA -0.863 57.203 58.100 -0.056 0.000 1.038 214 Y CB 2.198 40.482 38.460 -0.293 0.000 1.297 214 Y HN 0.904 nan 8.280 nan 0.000 0.467 215 A N 0.147 122.962 122.820 -0.008 0.000 2.610 215 A HA 0.807 5.159 4.320 0.054 0.000 0.291 215 A C -1.461 176.234 177.584 0.184 0.000 1.086 215 A CA -0.855 51.177 52.037 -0.009 0.000 0.677 215 A CB 1.272 19.942 19.000 -0.550 0.000 1.278 215 A HN 0.532 nan 8.150 nan 0.000 0.414 216 T N 1.484 116.149 114.554 0.186 0.000 2.794 216 T HA 0.665 5.047 4.350 0.054 0.000 0.280 216 T C -0.412 174.296 174.700 0.013 0.000 0.987 216 T CA -0.121 62.131 62.100 0.254 0.000 0.993 216 T CB 0.456 69.470 68.868 0.243 0.000 0.939 216 T HN 0.475 nan 8.240 nan 0.000 0.449 217 L N 2.911 124.100 121.223 -0.057 0.000 2.303 217 L HA 0.643 5.015 4.340 0.054 0.000 0.256 217 L C -0.304 176.534 176.870 -0.052 0.000 1.034 217 L CA -1.176 53.534 54.840 -0.215 0.000 0.832 217 L CB 2.113 43.816 42.059 -0.594 0.000 1.403 217 L HN 0.524 nan 8.230 nan 0.000 0.419 218 N N 0.215 118.865 118.700 -0.084 0.000 2.225 218 N HA 0.769 5.541 4.740 0.054 0.000 0.298 218 N C -0.731 174.647 175.510 -0.220 0.000 1.076 218 N CA -0.330 52.690 53.050 -0.050 0.000 0.792 218 N CB 2.823 41.269 38.487 -0.068 0.000 1.498 218 N HN 0.809 nan 8.380 nan 0.000 0.474 219 G N -0.798 107.906 108.800 -0.160 0.000 2.350 219 G HA2 -0.050 3.942 3.960 0.054 0.000 0.304 219 G HA3 -0.050 3.942 3.960 0.054 0.000 0.304 219 G C 0.455 175.452 174.900 0.160 0.000 1.421 219 G CA -0.101 44.837 45.100 -0.270 0.000 0.934 219 G HN 0.418 nan 8.290 nan 0.000 0.632 220 T N -1.751 112.931 114.554 0.215 0.000 3.007 220 T HA 0.005 4.387 4.350 0.054 0.000 0.270 220 T C 2.329 177.116 174.700 0.145 0.000 1.107 220 T CA 2.189 64.416 62.100 0.210 0.000 1.118 220 T CB -0.096 68.874 68.868 0.169 0.000 0.889 220 T HN 0.537 nan 8.240 nan 0.000 0.506 221 S N 1.432 117.208 115.700 0.127 0.000 2.383 221 S HA -0.053 4.449 4.470 0.054 0.000 0.229 221 S C 1.821 176.473 174.600 0.087 0.000 1.030 221 S CA 1.516 59.797 58.200 0.135 0.000 1.002 221 S CB -0.428 62.912 63.200 0.233 0.000 0.829 221 S HN 0.388 nan 8.310 nan 0.000 0.467 222 M N 0.772 120.439 119.600 0.111 0.000 2.349 222 M HA 0.174 4.686 4.480 0.054 0.000 0.266 222 M C 2.091 178.546 176.300 0.257 0.000 1.076 222 M CA 0.845 56.244 55.300 0.165 0.000 1.126 222 M CB -0.661 32.054 32.600 0.192 0.000 1.392 222 M HN 0.310 nan 8.290 nan 0.000 0.440 223 A N -1.310 121.642 122.820 0.221 0.000 1.872 223 A HA -0.102 4.251 4.320 0.054 0.000 0.214 223 A C 2.324 180.033 177.584 0.208 0.000 1.187 223 A CA 1.783 53.948 52.037 0.214 0.000 0.614 223 A CB -1.134 17.945 19.000 0.132 0.000 0.826 223 A HN 0.406 nan 8.150 nan 0.000 0.442 224 S N 0.192 115.978 115.700 0.143 0.000 2.368 224 S HA -0.134 4.369 4.470 0.054 0.000 0.226 224 S C -0.098 174.560 174.600 0.097 0.000 1.044 224 S CA 1.977 60.241 58.200 0.106 0.000 1.062 224 S CB -0.881 62.372 63.200 0.087 0.000 0.931 224 S HN 0.493 nan 8.310 nan 0.000 0.440 225 P HA -0.074 nan 4.420 nan 0.000 0.220 225 P C 0.533 177.816 177.300 -0.028 0.000 1.148 225 P CA 1.380 64.477 63.100 -0.005 0.000 0.803 225 P CB -0.318 31.340 31.700 -0.070 0.000 0.782 226 H N -0.651 118.429 119.070 0.016 0.000 2.389 226 H HA -0.053 4.530 4.556 0.045 0.000 0.299 226 H C 1.988 177.330 175.328 0.023 0.000 1.081 226 H CA 1.235 57.290 56.048 0.011 0.000 1.345 226 H CB -0.781 28.984 29.762 0.005 0.000 1.393 226 H HN -0.094 nan 8.280 nan 0.000 0.520 227 V N 0.366 120.372 119.914 0.153 0.000 2.453 227 V HA -0.174 3.978 4.120 0.054 0.000 0.247 227 V C 2.513 178.652 176.094 0.075 0.000 1.048 227 V CA 1.383 63.743 62.300 0.099 0.000 1.049 227 V CB -0.840 31.033 31.823 0.083 0.000 0.672 227 V HN 0.555 nan 8.190 nan 0.000 0.457 228 A N 0.791 123.650 122.820 0.065 0.000 1.902 228 A HA -0.090 4.262 4.320 0.054 0.000 0.217 228 A C 2.404 180.018 177.584 0.051 0.000 1.181 228 A CA 1.965 54.035 52.037 0.056 0.000 0.623 228 A CB -1.180 17.851 19.000 0.051 0.000 0.818 228 A HN 0.515 nan 8.150 nan 0.000 0.443 229 G N -0.746 108.076 108.800 0.036 0.000 2.422 229 G HA2 0.070 4.062 3.960 0.054 0.000 0.218 229 G HA3 0.070 4.062 3.960 0.054 0.000 0.218 229 G C 1.689 176.620 174.900 0.051 0.000 1.140 229 G CA 1.297 46.415 45.100 0.030 0.000 0.775 229 G HN 0.765 nan 8.290 nan 0.000 0.545 230 A N 1.301 124.159 122.820 0.064 0.000 1.902 230 A HA 0.281 4.633 4.320 0.054 0.000 0.217 230 A C 2.822 180.445 177.584 0.065 0.000 1.181 230 A CA 2.145 54.224 52.037 0.070 0.000 0.623 230 A CB -0.812 18.234 19.000 0.077 0.000 0.818 230 A HN 0.748 nan 8.150 nan 0.000 0.443 231 A N -0.063 122.795 122.820 0.063 0.000 1.908 231 A HA 0.096 4.448 4.320 0.054 0.000 0.218 231 A C 2.486 180.106 177.584 0.061 0.000 1.181 231 A CA 2.238 54.312 52.037 0.062 0.000 0.627 231 A CB -0.988 18.051 19.000 0.064 0.000 0.818 231 A HN 1.088 nan 8.150 nan 0.000 0.445 232 A N -0.457 122.400 122.820 0.061 0.000 1.930 232 A HA 0.018 4.370 4.320 0.054 0.000 0.217 232 A C 2.159 179.782 177.584 0.065 0.000 1.175 232 A CA 1.371 53.445 52.037 0.063 0.000 0.627 232 A CB -0.516 18.522 19.000 0.063 0.000 0.815 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.661 120.603 121.223 0.068 0.000 2.056 233 L HA -0.172 4.200 4.340 0.054 0.000 0.207 233 L C 2.482 179.380 176.870 0.048 0.000 1.078 233 L CA 1.268 56.156 54.840 0.081 0.000 0.749 233 L CB -0.539 41.573 42.059 0.088 0.000 0.901 233 L HN 0.375 nan 8.230 nan 0.000 0.433 234 I N -0.214 120.384 120.570 0.048 0.000 2.179 234 I HA -0.331 3.871 4.170 0.054 0.000 0.242 234 I C 2.417 178.558 176.117 0.040 0.000 1.088 234 I CA 1.431 62.763 61.300 0.052 0.000 1.357 234 I CB -0.236 37.805 38.000 0.069 0.000 1.051 234 I HN 0.212 nan 8.210 nan 0.000 0.409 235 L N 0.362 121.610 121.223 0.042 0.000 2.201 235 L HA -0.176 4.196 4.340 0.054 0.000 0.212 235 L C 2.735 179.615 176.870 0.016 0.000 1.105 235 L CA 1.474 56.337 54.840 0.038 0.000 0.775 235 L CB -0.559 41.527 42.059 0.045 0.000 0.913 235 L HN 0.383 nan 8.230 nan 0.000 0.440 236 S N -0.632 115.080 115.700 0.021 0.000 2.428 236 S HA -0.207 4.296 4.470 0.054 0.000 0.230 236 S C 1.965 176.540 174.600 -0.042 0.000 1.014 236 S CA 0.938 59.171 58.200 0.056 0.000 0.957 236 S CB -0.114 63.168 63.200 0.138 0.000 0.784 236 S HN 0.394 nan 8.310 nan 0.000 0.499 237 K N 0.667 120.859 120.400 -0.347 0.000 2.166 237 K HA 0.047 4.399 4.320 0.054 0.000 0.201 237 K C -0.195 175.944 176.600 -0.770 0.000 1.052 237 K CA 0.736 56.396 56.287 -1.045 0.000 0.969 237 K CB 0.087 31.729 32.500 -1.429 0.000 0.761 237 K HN 0.551 nan 8.250 nan 0.000 0.459 238 H N 0.172 119.113 119.070 -0.215 0.000 2.448 238 H HA 0.183 4.769 4.556 0.051 0.000 0.237 238 H C -2.143 173.145 175.328 -0.065 0.000 1.391 238 H CA -1.817 54.157 56.048 -0.123 0.000 1.477 238 H CB 1.524 31.220 29.762 -0.110 0.000 1.520 238 H HN 0.157 nan 8.280 nan 0.000 0.502 239 P HA -0.132 nan 4.420 nan 0.000 0.222 239 P C 0.478 177.796 177.300 0.029 0.000 1.147 239 P CA 1.057 64.174 63.100 0.029 0.000 0.790 239 P CB 0.452 32.164 31.700 0.021 0.000 0.780 240 N N -0.675 118.045 118.700 0.034 0.000 2.461 240 N HA 0.078 4.850 4.740 0.054 0.000 0.188 240 N C 0.494 176.009 175.510 0.008 0.000 1.134 240 N CA -0.239 52.821 53.050 0.018 0.000 0.878 240 N CB -0.051 38.446 38.487 0.018 0.000 0.972 240 N HN 0.186 nan 8.380 nan 0.000 0.456 241 L N 1.474 122.706 121.223 0.015 0.000 2.461 241 L HA 0.069 4.441 4.340 0.054 0.000 0.272 241 L C 1.028 177.892 176.870 -0.009 0.000 1.197 241 L CA -0.369 54.468 54.840 -0.005 0.000 0.836 241 L CB 0.613 42.670 42.059 -0.003 0.000 1.105 241 L HN 0.114 nan 8.230 nan 0.000 0.477 242 S N 1.438 117.124 115.700 -0.024 0.000 2.632 242 S HA 0.362 4.865 4.470 0.054 0.000 0.267 242 S C 1.003 175.590 174.600 -0.022 0.000 1.276 242 S CA -0.238 57.939 58.200 -0.040 0.000 0.998 242 S CB 1.599 64.761 63.200 -0.063 0.000 0.953 242 S HN 0.687 nan 8.310 nan 0.000 0.547 243 A N 1.282 124.078 122.820 -0.039 0.000 1.933 243 A HA -0.033 4.319 4.320 0.054 0.000 0.218 243 A C 2.415 180.059 177.584 0.099 0.000 1.175 243 A CA 1.922 53.981 52.037 0.037 0.000 0.628 243 A CB -1.533 17.494 19.000 0.046 0.000 0.814 243 A HN 0.901 nan 8.150 nan 0.000 0.444 244 S N -0.830 114.868 115.700 -0.003 0.000 2.368 244 S HA -0.231 4.271 4.470 0.054 0.000 0.225 244 S C 2.169 176.809 174.600 0.067 0.000 1.030 244 S CA 1.769 60.017 58.200 0.080 0.000 0.999 244 S CB -0.342 62.844 63.200 -0.023 0.000 0.844 244 S HN 0.694 nan 8.310 nan 0.000 0.459 245 Q N -0.086 119.725 119.800 0.018 0.000 2.079 245 Q HA -0.058 4.314 4.340 0.054 0.000 0.200 245 Q C 2.276 178.283 176.000 0.011 0.000 0.974 245 Q CA 1.618 57.422 55.803 0.002 0.000 0.840 245 Q CB -0.218 28.504 28.738 -0.026 0.000 0.898 245 Q HN 0.444 nan 8.270 nan 0.000 0.430 246 V N 0.944 120.875 119.914 0.029 0.000 2.295 246 V HA -0.300 3.853 4.120 0.054 0.000 0.246 246 V C 2.345 178.471 176.094 0.053 0.000 1.049 246 V CA 2.148 64.472 62.300 0.039 0.000 1.024 246 V CB -0.628 31.228 31.823 0.055 0.000 0.648 246 V HN 0.339 nan 8.190 nan 0.000 0.447 247 R N 0.520 121.070 120.500 0.083 0.000 2.083 247 R HA -0.193 4.179 4.340 0.054 0.000 0.237 247 R C 2.174 178.510 176.300 0.060 0.000 1.137 247 R CA 2.163 58.313 56.100 0.083 0.000 0.951 247 R CB -0.379 30.001 30.300 0.133 0.000 0.851 247 R HN 0.551 nan 8.270 nan 0.000 0.434 248 N N 0.416 119.151 118.700 0.057 0.000 2.244 248 N HA -0.128 4.644 4.740 0.054 0.000 0.183 248 N C 1.749 177.274 175.510 0.025 0.000 1.016 248 N CA 1.019 54.093 53.050 0.040 0.000 0.866 248 N CB -0.126 38.382 38.487 0.036 0.000 0.980 248 N HN 0.325 nan 8.380 nan 0.000 0.430 249 R N 0.673 121.183 120.500 0.017 0.000 2.096 249 R HA 0.028 4.400 4.340 0.054 0.000 0.235 249 R C 2.292 178.606 176.300 0.023 0.000 1.127 249 R CA 0.717 56.821 56.100 0.007 0.000 0.968 249 R CB -0.210 30.084 30.300 -0.010 0.000 0.861 249 R HN 0.180 nan 8.270 nan 0.000 0.440 250 L N 0.154 121.397 121.223 0.033 0.000 2.056 250 L HA -0.171 4.201 4.340 0.054 0.000 0.207 250 L C 2.595 179.490 176.870 0.041 0.000 1.078 250 L CA 1.615 56.479 54.840 0.040 0.000 0.749 250 L CB -0.389 41.697 42.059 0.046 0.000 0.901 250 L HN 0.293 nan 8.230 nan 0.000 0.433 251 S N -1.301 114.423 115.700 0.040 0.000 2.406 251 S HA -0.124 4.378 4.470 0.054 0.000 0.224 251 S C 2.133 176.760 174.600 0.045 0.000 1.030 251 S CA 0.705 58.931 58.200 0.043 0.000 0.958 251 S CB -0.472 62.752 63.200 0.040 0.000 0.811 251 S HN 0.473 nan 8.310 nan 0.000 0.489 252 S N 2.247 117.969 115.700 0.036 0.000 2.423 252 S HA -0.094 4.408 4.470 0.054 0.000 0.231 252 S C 1.820 176.440 174.600 0.034 0.000 1.014 252 S CA 1.334 59.553 58.200 0.032 0.000 0.965 252 S CB -1.310 61.903 63.200 0.021 0.000 0.785 252 S HN 0.801 nan 8.310 nan 0.000 0.495 253 T N -0.898 113.677 114.554 0.034 0.000 3.105 253 T HA 0.660 5.042 4.350 0.054 0.000 0.253 253 T C 0.523 175.250 174.700 0.044 0.000 1.047 253 T CA 0.028 62.149 62.100 0.035 0.000 0.944 253 T CB -0.072 68.813 68.868 0.028 0.000 1.016 253 T HN 0.546 nan 8.240 nan 0.000 0.544 254 A N 1.607 124.458 122.820 0.052 0.000 2.425 254 A HA 0.492 4.844 4.320 0.054 0.000 0.242 254 A C 0.602 178.225 177.584 0.065 0.000 1.077 254 A CA -0.258 51.812 52.037 0.056 0.000 0.781 254 A CB -0.142 18.895 19.000 0.061 0.000 1.020 254 A HN 0.395 nan 8.150 nan 0.000 0.494 255 T N 2.387 116.972 114.554 0.052 0.000 2.752 255 T HA 0.242 4.624 4.350 0.054 0.000 0.295 255 T C -0.153 174.576 174.700 0.048 0.000 0.923 255 T CA 0.474 62.605 62.100 0.051 0.000 1.112 255 T CB -0.342 68.540 68.868 0.022 0.000 0.884 255 T HN 0.421 nan 8.240 nan 0.000 0.525 256 Y N 4.091 124.371 120.300 -0.034 0.000 2.610 256 Y HA 0.144 4.727 4.550 0.055 0.000 0.332 256 Y C 0.531 176.350 175.900 -0.134 0.000 1.201 256 Y CA -0.127 57.937 58.100 -0.059 0.000 1.465 256 Y CB 0.241 38.676 38.460 -0.043 0.000 1.283 256 Y HN 0.632 nan 8.280 nan 0.000 0.563 257 L N 4.675 125.301 121.223 -0.995 0.000 2.902 257 L HA 0.480 4.853 4.340 0.054 0.000 0.254 257 L C 0.857 176.871 176.870 -1.425 0.000 1.115 257 L CA 0.434 54.630 54.840 -1.073 0.000 0.947 257 L CB 0.519 41.938 42.059 -1.067 0.000 1.369 257 L HN 0.888 nan 8.230 nan 0.000 0.538 258 G N -0.400 107.435 108.800 -1.608 0.000 2.327 258 G HA2 0.056 4.048 3.960 0.054 0.000 0.291 258 G HA3 0.056 4.048 3.960 0.054 0.000 0.291 258 G C -1.229 173.622 174.900 -0.083 0.000 1.290 258 G CA -0.094 44.595 45.100 -0.685 0.000 0.857 258 G HN -0.165 nan 8.290 nan 0.000 0.520 259 S N -0.400 115.482 115.700 0.304 0.000 2.558 259 S HA 0.277 4.779 4.470 0.054 0.000 0.293 259 S C 2.053 176.892 174.600 0.398 0.000 1.292 259 S CA 1.039 59.477 58.200 0.398 0.000 1.063 259 S CB 0.610 64.083 63.200 0.455 0.000 0.831 259 S HN 2.079 nan 8.310 nan 0.000 0.499 260 S N 4.886 120.766 115.700 0.299 0.000 2.419 260 S HA -0.157 4.345 4.470 0.054 0.000 0.233 260 S C 1.479 176.165 174.600 0.144 0.000 1.016 260 S CA 1.166 59.493 58.200 0.212 0.000 0.974 260 S CB -0.803 62.495 63.200 0.163 0.000 0.786 260 S HN 0.836 nan 8.310 nan 0.000 0.492 261 F N 1.557 121.495 119.950 -0.019 0.000 2.161 261 F HA -0.052 4.511 4.527 0.061 0.000 0.300 261 F C 1.764 177.344 175.800 -0.366 0.000 1.089 261 F CA 1.276 59.134 58.000 -0.237 0.000 1.282 261 F CB -0.235 38.536 39.000 -0.382 0.000 1.010 261 F HN 0.188 nan 8.300 nan 0.000 0.485 262 Y N -3.257 117.075 120.300 0.054 0.000 2.479 262 Y HA 0.051 4.633 4.550 0.052 0.000 0.283 262 Y C 0.955 176.565 175.900 -0.483 0.000 1.109 262 Y CA 0.605 58.557 58.100 -0.246 0.000 1.239 262 Y CB -0.115 38.194 38.460 -0.253 0.000 1.108 262 Y HN -0.036 nan 8.280 nan 0.000 0.548 263 Y N -0.569 119.781 120.300 0.084 0.000 2.527 263 Y HA 0.415 4.996 4.550 0.051 0.000 0.247 263 Y C 1.443 177.334 175.900 -0.014 0.000 1.138 263 Y CA -0.232 57.868 58.100 0.001 0.000 1.228 263 Y CB 0.541 38.970 38.460 -0.052 0.000 1.252 263 Y HN 0.118 nan 8.280 nan 0.000 0.531 264 G N 1.158 110.021 108.800 0.106 0.000 2.574 264 G HA2 -0.347 3.646 3.960 0.054 0.000 0.282 264 G HA3 -0.347 3.646 3.960 0.054 0.000 0.282 264 G C 1.040 176.016 174.900 0.127 0.000 1.257 264 G CA 0.401 45.547 45.100 0.077 0.000 0.956 264 G HN 0.179 nan 8.290 nan 0.000 0.560 265 K N 2.076 122.538 120.400 0.103 0.000 2.439 265 K HA 0.327 4.679 4.320 0.054 0.000 0.197 265 K C 1.416 178.086 176.600 0.117 0.000 1.041 265 K CA 1.593 57.953 56.287 0.122 0.000 0.970 265 K CB -0.387 32.168 32.500 0.092 0.000 0.773 265 K HN 2.100 nan 8.250 nan 0.000 0.479 266 G N 0.937 109.792 108.800 0.093 0.000 2.331 266 G HA2 -0.116 3.876 3.960 0.054 0.000 0.479 266 G HA3 -0.116 3.876 3.960 0.054 0.000 0.479 266 G C -1.736 173.197 174.900 0.055 0.000 1.262 266 G CA -0.691 44.436 45.100 0.045 0.000 1.029 266 G HN 0.106 nan 8.290 nan 0.000 0.487 267 L N 1.516 122.756 121.223 0.028 0.000 2.367 267 L HA 0.678 5.051 4.340 0.054 0.000 0.275 267 L C 1.206 178.098 176.870 0.035 0.000 1.129 267 L CA -0.570 54.289 54.840 0.033 0.000 0.839 267 L CB 0.369 42.439 42.059 0.018 0.000 1.133 267 L HN 0.844 nan 8.230 nan 0.000 0.453 268 I N 1.979 122.571 120.570 0.038 0.000 2.813 268 I HA 0.225 4.427 4.170 0.054 0.000 0.287 268 I C -0.019 176.123 176.117 0.042 0.000 1.196 268 I CA 0.167 61.493 61.300 0.043 0.000 1.421 268 I CB 0.254 38.284 38.000 0.050 0.000 1.365 268 I HN 0.749 nan 8.210 nan 0.000 0.591 269 N N 4.735 123.462 118.700 0.045 0.000 2.617 269 N HA 0.256 5.029 4.740 0.054 0.000 0.263 269 N C 0.195 175.735 175.510 0.051 0.000 1.074 269 N CA -0.653 52.425 53.050 0.046 0.000 0.841 269 N CB 1.717 40.229 38.487 0.042 0.000 1.221 269 N HN 0.590 nan 8.380 nan 0.000 0.529 270 V N 2.407 122.356 119.914 0.057 0.000 2.515 270 V HA -0.136 4.016 4.120 0.054 0.000 0.250 270 V C 2.216 178.348 176.094 0.063 0.000 1.058 270 V CA 1.689 64.026 62.300 0.062 0.000 1.064 270 V CB -0.510 31.355 31.823 0.071 0.000 0.675 270 V HN 0.700 nan 8.190 nan 0.000 0.461 271 E N 0.895 121.132 120.200 0.062 0.000 2.051 271 E HA -0.233 4.149 4.350 0.054 0.000 0.192 271 E C 2.249 178.883 176.600 0.057 0.000 0.991 271 E CA 1.484 57.922 56.400 0.064 0.000 0.799 271 E CB -0.225 29.510 29.700 0.060 0.000 0.748 271 E HN 0.556 nan 8.360 nan 0.000 0.449 272 A N 1.071 123.919 122.820 0.048 0.000 1.930 272 A HA -0.032 4.321 4.320 0.054 0.000 0.217 272 A C 2.351 179.956 177.584 0.036 0.000 1.175 272 A CA 1.612 53.673 52.037 0.040 0.000 0.627 272 A CB -0.627 18.394 19.000 0.036 0.000 0.815 272 A HN 0.410 nan 8.150 nan 0.000 0.443 273 A N -0.593 122.250 122.820 0.040 0.000 2.067 273 A HA 0.316 4.668 4.320 0.054 0.000 0.219 273 A C 2.024 179.628 177.584 0.034 0.000 1.158 273 A CA 1.531 53.587 52.037 0.032 0.000 0.661 273 A CB -0.524 18.500 19.000 0.040 0.000 0.801 273 A HN 1.062 nan 8.150 nan 0.000 0.452 274 A N 0.026 122.883 122.820 0.062 0.000 2.415 274 A HA 0.322 4.674 4.320 0.054 0.000 0.248 274 A C 1.016 178.700 177.584 0.165 0.000 1.299 274 A CA 0.160 52.266 52.037 0.116 0.000 0.899 274 A CB -0.537 18.508 19.000 0.074 0.000 0.997 274 A HN 0.771 nan 8.150 nan 0.000 0.506 275 Q N 0.000 119.847 119.800 0.078 0.000 2.315 275 Q HA 0.000 4.372 4.340 0.054 0.000 0.214 275 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 275 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481