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 1sca_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 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 Q N 1.710 121.492 119.800 -0.030 0.000 2.303 2 Q HA 0.567 4.907 4.340 0.000 0.000 0.257 2 Q C -0.975 175.011 176.000 -0.024 0.000 0.941 2 Q CA -0.096 55.682 55.803 -0.041 0.000 0.931 2 Q CB 0.913 29.635 28.738 -0.026 0.000 1.215 2 Q HN 0.364 nan 8.270 nan 0.000 0.437 3 T N 2.760 117.299 114.554 -0.024 0.000 2.889 3 T HA 0.294 4.644 4.350 0.000 0.000 0.291 3 T C -0.521 174.204 174.700 0.041 0.000 0.995 3 T CA -0.456 61.660 62.100 0.027 0.000 1.092 3 T CB 1.028 69.958 68.868 0.103 0.000 0.954 3 T HN 0.417 nan 8.240 nan 0.000 0.506 4 V N 6.210 126.153 119.914 0.048 0.000 2.294 4 V HA 0.275 4.395 4.120 0.000 0.000 0.272 4 V C -2.030 174.112 176.094 0.080 0.000 1.027 4 V CA -1.920 60.410 62.300 0.050 0.000 0.823 4 V CB 0.531 32.378 31.823 0.040 0.000 1.030 4 V HN 0.754 nan 8.190 nan 0.000 0.457 5 P HA -0.013 nan 4.420 nan 0.000 0.265 5 P C 0.622 177.952 177.300 0.050 0.000 1.187 5 P CA -0.041 63.121 63.100 0.103 0.000 0.766 5 P CB 0.271 32.022 31.700 0.084 0.000 0.820 6 Y N 1.354 121.708 120.300 0.090 0.000 2.315 6 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 6 Y C 2.125 178.069 175.900 0.073 0.000 1.154 6 Y CA 1.547 59.685 58.100 0.064 0.000 1.229 6 Y CB -1.596 36.889 38.460 0.042 0.000 0.980 6 Y HN 0.373 nan 8.280 nan 0.000 0.540 7 G N 1.155 109.537 108.800 -0.697 0.000 2.442 7 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 7 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 7 G C 1.441 176.304 174.900 -0.062 0.000 1.141 7 G CA 1.421 46.238 45.100 -0.471 0.000 0.763 7 G HN 0.433 nan 8.290 nan 0.000 0.554 8 I N 1.966 122.547 120.570 0.019 0.000 2.099 8 I HA -0.081 4.089 4.170 0.000 0.000 0.239 8 I C -0.027 176.125 176.117 0.060 0.000 1.066 8 I CA 1.320 62.657 61.300 0.062 0.000 1.324 8 I CB -0.825 37.201 38.000 0.043 0.000 1.037 8 I HN 0.120 nan 8.210 nan 0.000 0.401 9 P HA -0.104 nan 4.420 nan 0.000 0.221 9 P C 2.059 179.402 177.300 0.072 0.000 1.150 9 P CA 0.951 64.091 63.100 0.065 0.000 0.800 9 P CB -0.017 31.727 31.700 0.072 0.000 0.787 10 L N 0.797 122.071 121.223 0.085 0.000 2.127 10 L HA -0.100 4.240 4.340 0.000 0.000 0.211 10 L C 2.012 178.916 176.870 0.056 0.000 1.089 10 L CA 1.703 56.598 54.840 0.093 0.000 0.757 10 L CB -1.126 41.020 42.059 0.145 0.000 0.899 10 L HN -0.047 nan 8.230 nan 0.000 0.434 11 I N -4.317 116.279 120.570 0.044 0.000 3.875 11 I HA 0.133 4.303 4.170 0.000 0.000 0.329 11 I C 0.457 176.608 176.117 0.057 0.000 1.295 11 I CA -0.101 61.226 61.300 0.046 0.000 1.129 11 I CB -0.392 37.638 38.000 0.051 0.000 1.008 11 I HN 0.133 nan 8.210 nan 0.000 0.413 12 K N 0.630 121.064 120.400 0.057 0.000 3.129 12 K HA -0.231 4.089 4.320 0.000 0.000 0.273 12 K C 1.167 177.804 176.600 0.062 0.000 1.123 12 K CA 0.514 56.836 56.287 0.057 0.000 0.800 12 K CB -1.960 30.573 32.500 0.054 0.000 1.238 12 K HN 0.626 nan 8.250 nan 0.000 0.492 13 A N 1.517 124.377 122.820 0.066 0.000 2.015 13 A HA -0.202 4.118 4.320 0.000 0.000 0.219 13 A C 1.984 179.604 177.584 0.060 0.000 1.163 13 A CA 1.760 53.837 52.037 0.067 0.000 0.646 13 A CB -0.197 18.844 19.000 0.068 0.000 0.806 13 A HN 0.594 nan 8.150 nan 0.000 0.448 14 D N 0.171 120.603 120.400 0.053 0.000 2.144 14 D HA -0.176 4.464 4.640 0.000 0.000 0.200 14 D C 1.388 177.715 176.300 0.045 0.000 0.978 14 D CA 1.130 55.156 54.000 0.044 0.000 0.833 14 D CB -0.395 40.428 40.800 0.039 0.000 0.961 14 D HN 0.236 nan 8.370 nan 0.000 0.470 15 K N 0.611 121.042 120.400 0.051 0.000 2.097 15 K HA -0.004 4.316 4.320 0.000 0.000 0.205 15 K C 2.396 179.038 176.600 0.070 0.000 1.050 15 K CA 0.378 56.697 56.287 0.053 0.000 0.938 15 K CB -0.540 31.994 32.500 0.056 0.000 0.718 15 K HN 0.193 nan 8.250 nan 0.000 0.442 16 V N 1.692 121.659 119.914 0.088 0.000 2.427 16 V HA -0.210 3.910 4.120 0.000 0.000 0.248 16 V C 2.427 178.601 176.094 0.133 0.000 1.051 16 V CA 1.511 63.893 62.300 0.137 0.000 1.048 16 V CB -0.434 31.469 31.823 0.133 0.000 0.666 16 V HN 0.346 nan 8.190 nan 0.000 0.456 17 Q N -0.204 119.644 119.800 0.080 0.000 2.124 17 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 17 Q C 2.397 178.393 176.000 -0.007 0.000 0.977 17 Q CA 1.629 57.456 55.803 0.041 0.000 0.850 17 Q CB -0.376 28.381 28.738 0.032 0.000 0.901 17 Q HN 0.670 nan 8.270 nan 0.000 0.429 18 A N 0.830 123.652 122.820 0.003 0.000 2.019 18 A HA -0.229 4.091 4.320 0.000 0.000 0.219 18 A C 1.790 179.339 177.584 -0.059 0.000 1.164 18 A CA 1.244 53.269 52.037 -0.020 0.000 0.644 18 A CB -0.326 18.675 19.000 0.000 0.000 0.805 18 A HN 0.361 nan 8.150 nan 0.000 0.449 19 Q N -1.848 117.920 119.800 -0.055 0.000 2.436 19 Q HA 0.171 4.511 4.340 0.000 0.000 0.209 19 Q C 1.207 176.901 176.000 -0.509 0.000 0.965 19 Q CA 0.550 56.267 55.803 -0.143 0.000 0.910 19 Q CB -0.037 28.760 28.738 0.097 0.000 0.980 19 Q HN 0.910 nan 8.270 nan 0.000 0.491 20 G N -0.040 108.511 108.800 -0.415 0.000 2.163 20 G HA2 -0.214 3.747 3.960 0.000 0.000 0.213 20 G HA3 -0.214 3.747 3.960 0.000 0.000 0.213 20 G C -0.403 174.138 174.900 -0.597 0.000 0.991 20 G CA -0.508 44.286 45.100 -0.509 0.000 0.653 20 G HN 0.208 nan 8.290 nan 0.000 0.518 21 F N 1.095 121.036 119.950 -0.015 0.000 2.361 21 F HA 0.583 5.111 4.527 0.000 0.000 0.364 21 F C 1.107 176.903 175.800 -0.007 0.000 1.117 21 F CA -0.930 57.059 58.000 -0.018 0.000 1.071 21 F CB 1.639 40.617 39.000 -0.035 0.000 1.188 21 F HN -0.005 nan 8.300 nan 0.000 0.464 22 K N 1.198 121.681 120.400 0.137 0.000 2.447 22 K HA 0.395 4.715 4.320 0.000 0.000 0.205 22 K C 1.018 177.664 176.600 0.077 0.000 1.059 22 K CA 0.203 56.538 56.287 0.081 0.000 1.065 22 K CB 1.395 33.917 32.500 0.037 0.000 0.885 22 K HN 0.843 nan 8.250 nan 0.000 0.545 23 G N 1.724 110.582 108.800 0.096 0.000 2.141 23 G HA2 -0.271 3.689 3.960 0.000 0.000 0.231 23 G HA3 -0.271 3.689 3.960 0.000 0.000 0.231 23 G C 0.233 175.175 174.900 0.070 0.000 0.984 23 G CA -0.133 45.012 45.100 0.076 0.000 0.660 23 G HN 0.455 nan 8.290 nan 0.000 0.525 24 A N -0.081 122.782 122.820 0.072 0.000 2.546 24 A HA 0.547 4.867 4.320 0.000 0.000 0.243 24 A C 1.298 178.919 177.584 0.063 0.000 1.063 24 A CA 1.723 53.796 52.037 0.060 0.000 0.757 24 A CB -0.171 18.860 19.000 0.053 0.000 0.991 24 A HN 1.911 nan 8.150 nan 0.000 0.503 25 N N -0.006 118.732 118.700 0.063 0.000 2.984 25 N HA -0.168 4.572 4.740 0.000 0.000 0.227 25 N C -0.444 175.108 175.510 0.071 0.000 0.903 25 N CA 1.309 54.398 53.050 0.064 0.000 0.995 25 N CB -1.539 36.980 38.487 0.053 0.000 1.065 25 N HN 0.544 nan 8.380 nan 0.000 0.585 26 V N 1.579 121.539 119.914 0.076 0.000 2.465 26 V HA 0.316 4.436 4.120 0.000 0.000 0.279 26 V C 0.546 176.706 176.094 0.109 0.000 1.045 26 V CA -0.181 62.164 62.300 0.076 0.000 0.938 26 V CB 1.570 33.433 31.823 0.066 0.000 0.986 26 V HN 0.054 nan 8.190 nan 0.000 0.467 27 K N 3.904 124.369 120.400 0.108 0.000 2.235 27 K HA 0.690 5.010 4.320 0.000 0.000 0.266 27 K C -1.197 175.494 176.600 0.151 0.000 0.980 27 K CA -0.561 55.834 56.287 0.180 0.000 0.849 27 K CB 2.076 34.626 32.500 0.083 0.000 1.098 27 K HN 0.441 nan 8.250 nan 0.000 0.445 28 V N 1.929 121.982 119.914 0.232 0.000 2.495 28 V HA 0.521 4.641 4.120 0.000 0.000 0.298 28 V C -0.447 175.803 176.094 0.260 0.000 1.031 28 V CA -0.988 61.423 62.300 0.184 0.000 0.871 28 V CB 1.661 33.564 31.823 0.133 0.000 0.988 28 V HN 0.889 nan 8.190 nan 0.000 0.432 29 A N 4.256 127.196 122.820 0.200 0.000 2.288 29 A HA 0.784 5.104 4.320 0.000 0.000 0.320 29 A C -0.635 177.048 177.584 0.165 0.000 1.217 29 A CA -0.496 51.679 52.037 0.231 0.000 0.840 29 A CB 1.200 20.340 19.000 0.234 0.000 1.179 29 A HN 0.695 nan 8.150 nan 0.000 0.504 30 V N 4.085 124.090 119.914 0.152 0.000 2.318 30 V HA 0.196 4.316 4.120 0.000 0.000 0.271 30 V C -0.506 175.654 176.094 0.111 0.000 1.030 30 V CA -0.240 62.128 62.300 0.112 0.000 0.844 30 V CB 0.721 32.594 31.823 0.083 0.000 1.015 30 V HN 0.701 nan 8.190 nan 0.000 0.460 31 L N 5.926 127.217 121.223 0.112 0.000 2.334 31 L HA 0.501 4.842 4.340 0.000 0.000 0.286 31 L C 0.297 177.233 176.870 0.109 0.000 1.108 31 L CA 0.977 55.882 54.840 0.109 0.000 0.875 31 L CB -0.224 41.900 42.059 0.108 0.000 1.246 31 L HN 0.717 nan 8.230 nan 0.000 0.439 32 D N -0.387 120.075 120.400 0.104 0.000 3.831 32 D HA 0.149 4.789 4.640 0.000 0.000 0.327 32 D C 0.513 176.867 176.300 0.089 0.000 1.505 32 D CA 0.343 54.416 54.000 0.121 0.000 0.976 32 D CB 1.506 42.403 40.800 0.162 0.000 1.421 32 D HN 0.250 nan 8.370 nan 0.000 0.624 33 T N -0.796 113.818 114.554 0.101 0.000 3.219 33 T HA 0.504 4.854 4.350 0.000 0.000 0.249 33 T C 0.937 175.652 174.700 0.025 0.000 1.099 33 T CA 0.886 63.015 62.100 0.049 0.000 0.988 33 T CB -0.228 68.669 68.868 0.048 0.000 0.999 33 T HN 0.812 nan 8.240 nan 0.000 0.550 34 G N 0.842 109.664 108.800 0.037 0.000 2.631 34 G HA2 0.057 4.017 3.960 0.000 0.000 0.504 34 G HA3 0.057 4.017 3.960 0.000 0.000 0.504 34 G C -1.139 173.765 174.900 0.006 0.000 1.306 34 G CA -0.608 44.504 45.100 0.019 0.000 0.897 34 G HN 0.614 nan 8.290 nan 0.000 0.520 35 I N -0.036 120.523 120.570 -0.018 0.000 2.607 35 I HA 0.295 4.465 4.170 0.000 0.000 0.290 35 I C 0.388 176.463 176.117 -0.070 0.000 1.129 35 I CA -0.632 60.647 61.300 -0.036 0.000 1.042 35 I CB 2.225 40.219 38.000 -0.010 0.000 1.242 35 I HN 0.645 nan 8.210 nan 0.000 0.421 36 Q N 4.902 124.654 119.800 -0.080 0.000 2.580 36 Q HA 0.122 4.462 4.340 0.000 0.000 0.232 36 Q C 1.033 177.007 176.000 -0.045 0.000 1.326 36 Q CA 0.068 55.826 55.803 -0.074 0.000 0.887 36 Q CB 0.775 29.479 28.738 -0.057 0.000 1.617 36 Q HN 0.915 nan 8.270 nan 0.000 0.554 37 A N 2.537 125.314 122.820 -0.072 0.000 1.986 37 A HA -0.220 4.100 4.320 0.000 0.000 0.220 37 A C 2.010 179.579 177.584 -0.025 0.000 1.171 37 A CA 1.978 53.983 52.037 -0.053 0.000 0.640 37 A CB -0.360 18.591 19.000 -0.082 0.000 0.811 37 A HN 0.788 nan 8.150 nan 0.000 0.451 38 S N -1.133 114.546 115.700 -0.034 0.000 2.555 38 S HA -0.062 4.408 4.470 0.000 0.000 0.230 38 S C 0.853 175.452 174.600 -0.002 0.000 0.978 38 S CA -0.006 58.176 58.200 -0.028 0.000 0.934 38 S CB -0.647 62.520 63.200 -0.054 0.000 0.766 38 S HN 0.630 nan 8.310 nan 0.000 0.533 39 H N 3.939 122.959 119.070 -0.082 0.000 3.034 39 H HA 0.109 4.665 4.556 0.000 0.000 0.324 39 H C -1.645 173.654 175.328 -0.049 0.000 1.015 39 H CA -0.914 55.083 56.048 -0.086 0.000 1.429 39 H CB 1.230 30.922 29.762 -0.117 0.000 1.429 39 H HN 0.123 nan 8.280 nan 0.000 0.585 40 P HA -0.086 nan 4.420 nan 0.000 0.223 40 P C 0.706 178.126 177.300 0.201 0.000 1.151 40 P CA 0.879 64.022 63.100 0.072 0.000 0.787 40 P CB 0.442 32.145 31.700 0.005 0.000 0.788 41 D N -0.868 119.820 120.400 0.481 0.000 2.328 41 D HA 0.179 4.819 4.640 0.000 0.000 0.221 41 D C 0.256 176.614 176.300 0.098 0.000 1.072 41 D CA 0.228 54.398 54.000 0.284 0.000 0.850 41 D CB -0.071 40.947 40.800 0.363 0.000 0.922 41 D HN 0.149 nan 8.370 nan 0.000 0.516 42 L N 0.063 121.337 121.223 0.085 0.000 2.388 42 L HA 0.423 4.763 4.340 0.000 0.000 0.264 42 L C -0.420 176.454 176.870 0.007 0.000 0.998 42 L CA -1.021 53.817 54.840 -0.003 0.000 0.817 42 L CB 2.060 44.078 42.059 -0.068 0.000 1.338 42 L HN -0.333 nan 8.230 nan 0.000 0.414 43 N N 1.565 120.257 118.700 -0.013 0.000 2.682 43 N HA 0.335 5.075 4.740 0.000 0.000 0.252 43 N C -1.397 174.086 175.510 -0.046 0.000 1.081 43 N CA -0.316 52.721 53.050 -0.020 0.000 0.844 43 N CB 1.330 39.806 38.487 -0.018 0.000 1.167 43 N HN 0.252 nan 8.380 nan 0.000 0.523 44 V N 3.596 123.485 119.914 -0.041 0.000 2.408 44 V HA 0.134 4.254 4.120 0.000 0.000 0.267 44 V C 1.429 177.466 176.094 -0.095 0.000 1.047 44 V CA -0.432 61.835 62.300 -0.056 0.000 0.937 44 V CB 1.073 32.904 31.823 0.013 0.000 0.999 44 V HN 0.434 nan 8.190 nan 0.000 0.472 45 V N 4.139 123.898 119.914 -0.259 0.000 2.535 45 V HA 0.317 4.437 4.120 0.000 0.000 0.246 45 V C 1.224 177.160 176.094 -0.264 0.000 1.045 45 V CA 1.725 63.837 62.300 -0.313 0.000 1.058 45 V CB -0.295 31.205 31.823 -0.538 0.000 0.689 45 V HN 1.014 nan 8.190 nan 0.000 0.461 46 G N -2.303 106.297 108.800 -0.334 0.000 2.490 46 G HA2 0.635 4.595 3.960 0.000 0.000 0.308 46 G HA3 0.635 4.595 3.960 0.000 0.000 0.308 46 G C -0.572 174.196 174.900 -0.219 0.000 1.286 46 G CA 0.265 45.308 45.100 -0.095 0.000 0.825 46 G HN 0.776 nan 8.290 nan 0.000 0.479 47 G N -2.008 106.456 108.800 -0.560 0.000 2.345 47 G HA2 0.742 4.702 3.960 0.000 0.000 0.285 47 G HA3 0.742 4.702 3.960 0.000 0.000 0.285 47 G C -1.059 173.059 174.900 -1.303 0.000 1.297 47 G CA 0.851 45.397 45.100 -0.923 0.000 0.875 47 G HN 2.343 nan 8.290 nan 0.000 0.506 48 A N -1.299 120.844 122.820 -1.128 0.000 2.612 48 A HA 0.965 5.285 4.320 0.000 0.000 0.293 48 A C -0.589 176.634 177.584 -0.602 0.000 1.075 48 A CA 0.467 51.956 52.037 -0.914 0.000 0.680 48 A CB 1.408 19.594 19.000 -1.356 0.000 1.279 48 A HN 2.206 nan 8.150 nan 0.000 0.411 49 S N -0.170 115.150 115.700 -0.633 0.000 2.561 49 S HA 0.699 5.169 4.470 0.000 0.000 0.303 49 S C -1.053 173.084 174.600 -0.771 0.000 1.110 49 S CA -0.400 57.524 58.200 -0.460 0.000 1.034 49 S CB 0.252 63.352 63.200 -0.166 0.000 1.010 49 S HN 0.665 nan 8.310 nan 0.000 0.482 50 F N 3.337 123.253 119.950 -0.057 0.000 2.647 50 F HA 0.384 4.911 4.527 0.000 0.000 0.300 50 F C 0.120 175.909 175.800 -0.018 0.000 1.106 50 F CA -0.278 57.703 58.000 -0.032 0.000 1.313 50 F CB 0.853 39.840 39.000 -0.023 0.000 1.007 50 F HN 0.297 nan 8.300 nan 0.000 0.536 51 V N 0.936 120.865 119.914 0.025 0.000 2.417 51 V HA 0.651 4.771 4.120 0.000 0.000 0.291 51 V C 0.365 176.450 176.094 -0.014 0.000 1.024 51 V CA -1.549 60.763 62.300 0.019 0.000 0.861 51 V CB 1.137 32.964 31.823 0.008 0.000 0.985 51 V HN 0.171 nan 8.190 nan 0.000 0.436 52 A N 3.750 126.568 122.820 -0.002 0.000 2.524 52 A HA 0.520 4.841 4.320 0.000 0.000 0.250 52 A C 1.521 179.091 177.584 -0.022 0.000 1.078 52 A CA 0.800 52.830 52.037 -0.012 0.000 0.761 52 A CB -0.454 18.545 19.000 -0.001 0.000 1.012 52 A HN 2.175 nan 8.150 nan 0.000 0.500 53 G N 1.750 110.532 108.800 -0.030 0.000 2.225 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 53 G C -0.060 174.814 174.900 -0.044 0.000 0.988 53 G CA 0.511 45.591 45.100 -0.033 0.000 0.625 53 G HN 0.911 nan 8.290 nan 0.000 0.527 54 E N 0.506 120.675 120.200 -0.051 0.000 2.210 54 E HA 0.681 5.031 4.350 0.000 0.000 0.266 54 E C 0.409 176.961 176.600 -0.080 0.000 0.883 54 E CA -0.278 56.084 56.400 -0.064 0.000 0.761 54 E CB 2.035 31.701 29.700 -0.056 0.000 1.156 54 E HN 0.567 nan 8.360 nan 0.000 0.412 58 N N 1.850 119.995 118.700 -0.924 0.000 2.320 58 N HA 0.269 5.009 4.740 0.000 0.000 0.237 58 N C -0.183 175.141 175.510 -0.310 0.000 1.129 58 N CA 0.441 53.115 53.050 -0.626 0.000 0.854 58 N CB 0.541 38.522 38.487 -0.844 0.000 1.083 58 N HN 0.385 nan 8.380 nan 0.000 0.504 59 T N -2.717 111.700 114.554 -0.228 0.000 2.916 59 T HA 0.344 4.694 4.350 0.000 0.000 0.292 59 T C -1.419 173.213 174.700 -0.114 0.000 1.055 59 T CA -0.801 61.207 62.100 -0.153 0.000 1.009 59 T CB 2.309 71.094 68.868 -0.138 0.000 1.118 59 T HN -0.013 nan 8.240 nan 0.000 0.497 60 D N -0.179 120.158 120.400 -0.104 0.000 2.386 60 D HA 0.416 5.056 4.640 0.000 0.000 0.247 60 D C 0.915 177.151 176.300 -0.106 0.000 1.336 60 D CA -0.504 53.440 54.000 -0.093 0.000 0.976 60 D CB 0.854 41.597 40.800 -0.094 0.000 1.257 60 D HN 0.785 nan 8.370 nan 0.000 0.570 61 G N 3.050 111.800 108.800 -0.083 0.000 2.920 61 G HA2 -0.101 3.860 3.960 0.000 0.000 0.208 61 G HA3 -0.101 3.860 3.960 0.000 0.000 0.208 61 G C 1.060 175.914 174.900 -0.077 0.000 1.159 61 G CA 0.141 45.193 45.100 -0.081 0.000 0.784 61 G HN 0.519 nan 8.290 nan 0.000 0.535 62 N N -1.367 117.290 118.700 -0.072 0.000 2.571 62 N HA 0.291 5.031 4.740 0.000 0.000 0.195 62 N C 1.738 177.198 175.510 -0.084 0.000 1.040 62 N CA 1.342 54.366 53.050 -0.043 0.000 0.890 62 N CB 0.356 38.841 38.487 -0.003 0.000 1.233 62 N HN 0.181 nan 8.380 nan 0.000 0.435 63 G N -0.465 108.255 108.800 -0.133 0.000 2.391 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.204 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.204 63 G C 0.824 175.738 174.900 0.023 0.000 1.012 63 G CA 0.360 45.258 45.100 -0.335 0.000 0.651 63 G HN 0.454 nan 8.290 nan 0.000 0.494 64 H N 1.379 120.471 119.070 0.037 0.000 2.289 64 H HA -0.136 4.420 4.556 0.000 0.000 0.296 64 H C 2.758 178.133 175.328 0.079 0.000 1.091 64 H CA 3.048 59.143 56.048 0.078 0.000 1.274 64 H CB -0.689 29.092 29.762 0.032 0.000 1.364 64 H HN 0.469 nan 8.280 nan 0.000 0.490 65 G N -0.661 108.228 108.800 0.147 0.000 2.440 65 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 65 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 65 G C 1.810 176.713 174.900 0.005 0.000 1.154 65 G CA 1.396 46.543 45.100 0.077 0.000 0.767 65 G HN 0.447 nan 8.290 nan 0.000 0.552 66 T N -0.295 114.246 114.554 -0.022 0.000 2.788 66 T HA -0.118 4.232 4.350 0.000 0.000 0.268 66 T C 2.018 176.679 174.700 -0.064 0.000 1.044 66 T CA 1.233 63.288 62.100 -0.075 0.000 1.139 66 T CB -0.364 68.424 68.868 -0.133 0.000 0.867 66 T HN 0.386 nan 8.240 nan 0.000 0.454 67 H N 0.660 119.694 119.070 -0.061 0.000 2.321 67 H HA -0.028 4.528 4.556 0.000 0.000 0.300 67 H C 2.309 177.568 175.328 -0.114 0.000 1.087 67 H CA 1.447 57.469 56.048 -0.044 0.000 1.319 67 H CB -0.349 29.434 29.762 0.034 0.000 1.379 67 H HN 0.151 nan 8.280 nan 0.000 0.501 68 V N 1.252 121.171 119.914 0.008 0.000 2.332 68 V HA -0.270 3.850 4.120 0.000 0.000 0.248 68 V C 2.995 179.044 176.094 -0.076 0.000 1.055 68 V CA 1.633 63.903 62.300 -0.050 0.000 1.038 68 V CB -1.147 30.627 31.823 -0.082 0.000 0.651 68 V HN 0.554 nan 8.190 nan 0.000 0.450 69 A N 0.379 123.157 122.820 -0.070 0.000 1.972 69 A HA -0.064 4.256 4.320 0.000 0.000 0.219 69 A C 2.406 179.918 177.584 -0.119 0.000 1.169 69 A CA 1.772 53.766 52.037 -0.071 0.000 0.635 69 A CB -1.102 17.864 19.000 -0.056 0.000 0.810 69 A HN 0.535 nan 8.150 nan 0.000 0.446 70 G N -1.008 107.684 108.800 -0.180 0.000 2.422 70 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 70 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 70 G C 1.550 176.325 174.900 -0.209 0.000 1.146 70 G CA 1.634 46.601 45.100 -0.221 0.000 0.769 70 G HN 0.429 nan 8.290 nan 0.000 0.547 71 T N 0.751 115.162 114.554 -0.237 0.000 2.821 71 T HA -0.079 4.272 4.350 0.000 0.000 0.267 71 T C 2.586 177.139 174.700 -0.243 0.000 1.046 71 T CA 1.201 63.126 62.100 -0.291 0.000 1.139 71 T CB -0.157 68.489 68.868 -0.370 0.000 0.871 71 T HN 0.091 nan 8.240 nan 0.000 0.454 72 V N 0.853 120.671 119.914 -0.161 0.000 2.307 72 V HA 0.093 4.213 4.120 0.000 0.000 0.245 72 V C 1.948 178.000 176.094 -0.070 0.000 1.045 72 V CA 1.590 63.832 62.300 -0.097 0.000 1.024 72 V CB -0.557 31.242 31.823 -0.040 0.000 0.651 72 V HN 0.531 nan 8.190 nan 0.000 0.449 73 A N -1.029 121.747 122.820 -0.072 0.000 2.524 73 A HA 0.723 5.043 4.320 0.000 0.000 0.267 73 A C 0.552 178.104 177.584 -0.053 0.000 0.881 73 A CA 0.301 52.310 52.037 -0.047 0.000 1.077 73 A CB -0.207 18.778 19.000 -0.024 0.000 1.220 73 A HN 0.465 nan 8.150 nan 0.000 0.488 74 A N 0.503 123.278 122.820 -0.075 0.000 2.531 74 A HA 0.483 4.803 4.320 0.000 0.000 0.236 74 A C 0.423 177.994 177.584 -0.022 0.000 1.062 74 A CA 0.152 52.156 52.037 -0.056 0.000 0.760 74 A CB -0.182 18.781 19.000 -0.062 0.000 0.995 74 A HN 0.644 nan 8.150 nan 0.000 0.501 75 L N 1.544 122.766 121.223 -0.001 0.000 2.485 75 L HA 0.073 4.413 4.340 0.000 0.000 0.275 75 L C 0.493 177.367 176.870 0.007 0.000 1.207 75 L CA -0.208 54.637 54.840 0.007 0.000 0.855 75 L CB 0.275 42.346 42.059 0.021 0.000 1.114 75 L HN 0.702 nan 8.230 nan 0.000 0.485 76 D N 2.674 123.077 120.400 0.004 0.000 2.393 76 D HA 0.185 4.825 4.640 0.000 0.000 0.232 76 D C -0.389 175.913 176.300 0.003 0.000 1.192 76 D CA -0.144 53.857 54.000 0.001 0.000 0.882 76 D CB 0.215 41.015 40.800 -0.000 0.000 1.038 76 D HN 0.644 nan 8.370 nan 0.000 0.499 77 N N 0.817 119.520 118.700 0.004 0.000 3.657 77 N HA 0.208 4.948 4.740 0.000 0.000 0.320 77 N C -0.086 175.425 175.510 0.001 0.000 1.445 77 N CA -0.513 52.541 53.050 0.006 0.000 0.625 77 N CB 0.251 38.746 38.487 0.014 0.000 3.293 77 N HN -0.038 nan 8.380 nan 0.000 0.536 78 T N -0.965 113.591 114.554 0.003 0.000 3.228 78 T HA 0.415 4.765 4.350 0.000 0.000 0.278 78 T C -0.779 173.917 174.700 -0.007 0.000 1.014 78 T CA 0.034 62.133 62.100 -0.002 0.000 0.904 78 T CB -0.543 68.325 68.868 0.001 0.000 1.110 78 T HN 0.580 nan 8.240 nan 0.000 0.541 79 T N -1.333 113.216 114.554 -0.007 0.000 2.816 79 T HA 0.590 4.940 4.350 0.000 0.000 0.299 79 T C 0.645 175.302 174.700 -0.073 0.000 1.230 79 T CA 0.612 62.697 62.100 -0.024 0.000 1.007 79 T CB 1.119 69.999 68.868 0.019 0.000 1.289 79 T HN 0.382 nan 8.240 nan 0.000 0.508 80 G N 1.116 109.776 108.800 -0.234 0.000 2.591 80 G HA2 -0.206 3.754 3.960 0.000 0.000 0.298 80 G HA3 -0.206 3.754 3.960 0.000 0.000 0.298 80 G C 0.381 175.026 174.900 -0.426 0.000 1.195 80 G CA 1.189 45.889 45.100 -0.667 0.000 0.989 80 G HN 1.813 nan 8.290 nan 0.000 0.551 81 V N -2.482 117.303 119.914 -0.216 0.000 3.285 81 V HA 0.938 5.058 4.120 0.000 0.000 0.302 81 V C -0.164 175.905 176.094 -0.041 0.000 1.247 81 V CA -0.144 62.095 62.300 -0.101 0.000 1.035 81 V CB 1.605 33.370 31.823 -0.097 0.000 1.223 81 V HN 1.885 nan 8.190 nan 0.000 0.475 82 L N 0.950 122.154 121.223 -0.031 0.000 2.438 82 L HA 0.909 5.249 4.340 0.000 0.000 0.270 82 L C 0.168 177.013 176.870 -0.040 0.000 0.972 82 L CA 0.344 55.170 54.840 -0.023 0.000 0.831 82 L CB 1.180 43.235 42.059 -0.007 0.000 1.273 82 L HN 1.130 nan 8.230 nan 0.000 0.405 83 G N 2.805 111.577 108.800 -0.046 0.000 2.562 83 G HA2 0.417 4.377 3.960 0.000 0.000 0.275 83 G HA3 0.417 4.377 3.960 0.000 0.000 0.275 83 G C 0.721 175.596 174.900 -0.043 0.000 1.196 83 G CA -0.193 44.867 45.100 -0.067 0.000 0.908 83 G HN 0.568 nan 8.290 nan 0.000 0.524 84 V N 0.783 120.660 119.914 -0.060 0.000 2.407 84 V HA 0.040 4.160 4.120 0.000 0.000 0.248 84 V C 1.913 178.012 176.094 0.008 0.000 1.055 84 V CA 2.316 64.605 62.300 -0.018 0.000 1.049 84 V CB -0.369 31.437 31.823 -0.028 0.000 0.662 84 V HN 0.888 nan 8.190 nan 0.000 0.455 85 A N -0.484 122.337 122.820 0.001 0.000 3.216 85 A HA 0.570 4.890 4.320 0.000 0.000 0.321 85 A C -1.722 175.871 177.584 0.015 0.000 1.042 85 A CA -0.795 51.256 52.037 0.023 0.000 0.838 85 A CB 0.418 19.438 19.000 0.033 0.000 1.136 85 A HN 0.304 nan 8.150 nan 0.000 0.483 86 P HA -0.064 nan 4.420 nan 0.000 0.225 86 P C 0.999 178.305 177.300 0.010 0.000 1.148 86 P CA 1.282 64.384 63.100 0.003 0.000 0.779 86 P CB 0.298 31.998 31.700 0.001 0.000 0.780 87 S N -0.927 114.786 115.700 0.021 0.000 2.577 87 S HA 0.101 4.571 4.470 0.000 0.000 0.219 87 S C 0.776 175.396 174.600 0.033 0.000 0.962 87 S CA -0.402 57.812 58.200 0.024 0.000 0.921 87 S CB -0.393 62.824 63.200 0.029 0.000 0.789 87 S HN 0.003 nan 8.310 nan 0.000 0.497 88 V N 2.200 122.136 119.914 0.037 0.000 3.096 88 V HA 0.207 4.327 4.120 0.000 0.000 0.306 88 V C 0.121 176.246 176.094 0.050 0.000 1.088 88 V CA 0.067 62.400 62.300 0.054 0.000 1.129 88 V CB 1.336 33.196 31.823 0.062 0.000 1.014 88 V HN 0.282 nan 8.190 nan 0.000 0.486 89 S N 6.008 121.760 115.700 0.087 0.000 2.448 89 S HA 0.416 4.886 4.470 0.000 0.000 0.279 89 S C -0.462 174.196 174.600 0.096 0.000 1.195 89 S CA -0.215 58.031 58.200 0.076 0.000 1.051 89 S CB 0.620 63.943 63.200 0.205 0.000 0.948 89 S HN 0.634 nan 8.310 nan 0.000 0.493 90 L N 5.451 126.629 121.223 -0.076 0.000 2.282 90 L HA 0.566 4.906 4.340 0.000 0.000 0.288 90 L C -1.640 175.124 176.870 -0.176 0.000 1.033 90 L CA -0.305 54.524 54.840 -0.018 0.000 0.807 90 L CB 0.368 42.415 42.059 -0.020 0.000 1.209 90 L HN 0.518 nan 8.230 nan 0.000 0.423 91 Y N 3.840 124.192 120.300 0.087 0.000 2.393 91 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 91 Y C 0.231 176.166 175.900 0.058 0.000 0.988 91 Y CA -0.779 57.376 58.100 0.090 0.000 1.078 91 Y CB 1.961 40.532 38.460 0.185 0.000 1.203 91 Y HN 0.704 nan 8.280 nan 0.000 0.453 92 A N 2.997 125.902 122.820 0.141 0.000 2.271 92 A HA 0.723 5.043 4.320 0.000 0.000 0.317 92 A C -1.242 176.358 177.584 0.027 0.000 1.245 92 A CA -0.634 51.479 52.037 0.127 0.000 0.857 92 A CB 0.308 19.434 19.000 0.210 0.000 1.175 92 A HN 0.537 nan 8.150 nan 0.000 0.512 93 V N 3.789 123.715 119.914 0.019 0.000 2.326 93 V HA 0.260 4.380 4.120 0.000 0.000 0.281 93 V C 0.288 176.410 176.094 0.047 0.000 1.015 93 V CA -0.635 61.629 62.300 -0.060 0.000 0.823 93 V CB 1.270 33.082 31.823 -0.019 0.000 1.009 93 V HN 0.898 nan 8.190 nan 0.000 0.436 94 K N 3.772 124.194 120.400 0.037 0.000 2.310 94 K HA 0.327 4.647 4.320 0.000 0.000 0.290 94 K C 0.615 177.284 176.600 0.114 0.000 1.077 94 K CA -0.098 56.223 56.287 0.057 0.000 0.922 94 K CB 0.977 33.489 32.500 0.018 0.000 1.057 94 K HN 0.656 nan 8.250 nan 0.000 0.479 95 V N 2.446 122.423 119.914 0.106 0.000 3.548 95 V HA 0.293 4.413 4.120 0.000 0.000 0.279 95 V C -0.010 176.116 176.094 0.054 0.000 1.446 95 V CA -0.354 62.013 62.300 0.112 0.000 1.023 95 V CB -0.138 31.745 31.823 0.100 0.000 0.820 95 V HN 0.458 nan 8.190 nan 0.000 0.438 96 L N 2.849 124.091 121.223 0.032 0.000 2.342 96 L HA 0.544 4.884 4.340 0.000 0.000 0.271 96 L C 0.308 177.172 176.870 -0.009 0.000 1.008 96 L CA -0.564 54.273 54.840 -0.005 0.000 0.818 96 L CB 1.894 43.936 42.059 -0.029 0.000 1.296 96 L HN 0.441 nan 8.230 nan 0.000 0.427 97 N N -0.244 118.441 118.700 -0.025 0.000 2.374 97 N HA 0.099 4.839 4.740 0.000 0.000 0.284 97 N C 0.643 176.133 175.510 -0.033 0.000 1.280 97 N CA -0.671 52.364 53.050 -0.026 0.000 0.963 97 N CB 0.799 39.269 38.487 -0.028 0.000 1.141 97 N HN 0.453 nan 8.380 nan 0.000 0.565 98 S N -0.664 115.017 115.700 -0.032 0.000 2.400 98 S HA -0.107 4.363 4.470 0.000 0.000 0.232 98 S C 1.458 176.037 174.600 -0.034 0.000 1.025 98 S CA 1.135 59.314 58.200 -0.034 0.000 0.993 98 S CB -0.450 62.730 63.200 -0.032 0.000 0.808 98 S HN 0.590 nan 8.310 nan 0.000 0.478 99 S N -0.371 115.306 115.700 -0.038 0.000 2.593 99 S HA 0.349 4.819 4.470 0.000 0.000 0.217 99 S C 1.212 175.776 174.600 -0.061 0.000 0.966 99 S CA 0.497 58.672 58.200 -0.041 0.000 0.914 99 S CB 0.453 63.629 63.200 -0.040 0.000 0.776 99 S HN 0.760 nan 8.310 nan 0.000 0.523 100 G N 2.056 110.812 108.800 -0.072 0.000 2.136 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 100 G C 0.092 174.921 174.900 -0.120 0.000 0.989 100 G CA 0.319 45.345 45.100 -0.122 0.000 0.682 100 G HN 0.858 nan 8.290 nan 0.000 0.522 101 S N -1.041 114.608 115.700 -0.085 0.000 2.568 101 S HA 0.956 5.426 4.470 0.000 0.000 0.293 101 S C 0.085 174.640 174.600 -0.075 0.000 1.089 101 S CA 0.438 58.586 58.200 -0.087 0.000 0.945 101 S CB 2.781 65.930 63.200 -0.086 0.000 1.077 101 S HN 1.822 nan 8.310 nan 0.000 0.485 102 G N 0.635 109.379 108.800 -0.093 0.000 2.725 102 G HA2 0.642 4.602 3.960 0.000 0.000 0.288 102 G HA3 0.642 4.602 3.960 0.000 0.000 0.288 102 G C -0.706 174.113 174.900 -0.135 0.000 1.399 102 G CA -0.435 44.618 45.100 -0.078 0.000 0.859 102 G HN 1.368 nan 8.290 nan 0.000 0.479 103 S N -1.014 114.626 115.700 -0.099 0.000 2.646 103 S HA 0.399 4.869 4.470 0.000 0.000 0.276 103 S C 0.721 175.257 174.600 -0.107 0.000 1.222 103 S CA -0.529 57.589 58.200 -0.136 0.000 1.014 103 S CB 1.108 64.286 63.200 -0.038 0.000 0.991 103 S HN 0.465 nan 8.310 nan 0.000 0.533 104 Y N 1.673 121.978 120.300 0.009 0.000 2.165 104 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 104 Y C 3.156 179.054 175.900 -0.003 0.000 1.155 104 Y CA 1.730 59.834 58.100 0.006 0.000 1.164 104 Y CB -0.995 37.465 38.460 -0.000 0.000 0.978 104 Y HN 0.888 nan 8.280 nan 0.000 0.513 105 S N -0.984 114.805 115.700 0.147 0.000 2.428 105 S HA -0.043 4.427 4.470 0.000 0.000 0.230 105 S C 2.362 176.978 174.600 0.027 0.000 1.014 105 S CA 0.767 59.011 58.200 0.074 0.000 0.957 105 S CB -1.049 62.188 63.200 0.062 0.000 0.784 105 S HN 0.416 nan 8.310 nan 0.000 0.499 106 G N 2.184 111.008 108.800 0.041 0.000 2.418 106 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 106 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 106 G C 1.389 176.285 174.900 -0.007 0.000 1.158 106 G CA 0.934 46.062 45.100 0.045 0.000 0.771 106 G HN 0.561 nan 8.290 nan 0.000 0.545 107 I N 0.346 120.928 120.570 0.021 0.000 2.179 107 I HA -0.170 4.000 4.170 0.000 0.000 0.242 107 I C 2.785 178.895 176.117 -0.011 0.000 1.088 107 I CA 0.540 61.857 61.300 0.028 0.000 1.357 107 I CB -0.360 37.687 38.000 0.077 0.000 1.051 107 I HN 0.019 nan 8.210 nan 0.000 0.409 108 V N 0.287 120.201 119.914 -0.000 0.000 2.332 108 V HA -0.302 3.818 4.120 0.000 0.000 0.248 108 V C 2.564 178.580 176.094 -0.129 0.000 1.055 108 V CA 2.271 64.553 62.300 -0.030 0.000 1.038 108 V CB -0.595 31.228 31.823 0.000 0.000 0.651 108 V HN 0.392 nan 8.190 nan 0.000 0.450 109 S N 0.435 115.985 115.700 -0.250 0.000 2.370 109 S HA -0.159 4.311 4.470 0.000 0.000 0.226 109 S C 2.080 176.246 174.600 -0.723 0.000 1.033 109 S CA 1.441 59.315 58.200 -0.543 0.000 1.011 109 S CB -0.786 61.873 63.200 -0.902 0.000 0.852 109 S HN 0.709 nan 8.310 nan 0.000 0.457 110 G N 1.512 109.951 108.800 -0.601 0.000 2.418 110 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 110 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 110 G C 1.340 176.252 174.900 0.020 0.000 1.158 110 G CA 0.721 45.688 45.100 -0.222 0.000 0.771 110 G HN 0.493 nan 8.290 nan 0.000 0.545 111 I N 0.498 121.063 120.570 -0.007 0.000 2.252 111 I HA -0.123 4.047 4.170 0.000 0.000 0.245 111 I C 2.747 178.885 176.117 0.036 0.000 1.102 111 I CA 1.147 62.472 61.300 0.043 0.000 1.385 111 I CB -0.247 37.769 38.000 0.026 0.000 1.064 111 I HN 0.258 nan 8.210 nan 0.000 0.414 112 E N -0.105 120.088 120.200 -0.012 0.000 2.110 112 E HA -0.278 4.072 4.350 0.000 0.000 0.193 112 E C 1.895 178.508 176.600 0.021 0.000 0.988 112 E CA 1.471 57.863 56.400 -0.013 0.000 0.804 112 E CB -0.249 29.425 29.700 -0.042 0.000 0.745 112 E HN 0.562 nan 8.360 nan 0.000 0.458 113 W N 1.738 122.975 121.300 -0.104 0.000 2.335 113 W HA -0.225 4.435 4.660 0.000 0.000 0.311 113 W C 2.437 178.942 176.519 -0.024 0.000 1.213 113 W CA 2.209 59.545 57.345 -0.016 0.000 1.274 113 W CB -0.276 29.247 29.460 0.105 0.000 1.148 113 W HN 0.027 nan 8.180 nan 0.000 0.498 114 A N -0.252 122.767 122.820 0.331 0.000 1.908 114 A HA -0.222 4.099 4.320 0.000 0.000 0.218 114 A C 1.898 179.413 177.584 -0.114 0.000 1.181 114 A CA 2.584 54.704 52.037 0.138 0.000 0.627 114 A CB -1.435 17.689 19.000 0.207 0.000 0.818 114 A HN 0.329 nan 8.150 nan 0.000 0.445 115 T N -0.505 114.009 114.554 -0.068 0.000 2.684 115 T HA -0.136 4.214 4.350 0.000 0.000 0.267 115 T C 2.031 176.634 174.700 -0.163 0.000 1.036 115 T CA 2.007 64.052 62.100 -0.091 0.000 1.148 115 T CB -0.590 68.247 68.868 -0.052 0.000 0.863 115 T HN 0.527 nan 8.240 nan 0.000 0.436 116 T N 2.209 116.639 114.554 -0.208 0.000 2.788 116 T HA -0.052 4.299 4.350 0.000 0.000 0.268 116 T C 1.644 176.129 174.700 -0.358 0.000 1.044 116 T CA 0.816 62.766 62.100 -0.251 0.000 1.139 116 T CB -0.265 68.449 68.868 -0.257 0.000 0.867 116 T HN 0.385 nan 8.240 nan 0.000 0.454 117 N N 0.546 118.899 118.700 -0.578 0.000 2.370 117 N HA 0.123 4.863 4.740 0.000 0.000 0.198 117 N C 1.076 176.309 175.510 -0.462 0.000 1.156 117 N CA 0.453 53.098 53.050 -0.674 0.000 0.839 117 N CB 0.426 38.118 38.487 -1.326 0.000 0.989 117 N HN 0.502 nan 8.380 nan 0.000 0.468 118 G N 1.464 110.076 108.800 -0.314 0.000 2.198 118 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 118 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 118 G C 0.287 175.069 174.900 -0.197 0.000 1.042 118 G CA -0.093 44.879 45.100 -0.214 0.000 0.791 118 G HN 0.137 nan 8.290 nan 0.000 0.502 119 M N 0.197 119.676 119.600 -0.201 0.000 2.240 119 M HA 0.214 4.694 4.480 0.000 0.000 0.333 119 M C 1.110 177.380 176.300 -0.050 0.000 1.110 119 M CA 0.082 55.303 55.300 -0.131 0.000 1.173 119 M CB 0.245 32.804 32.600 -0.067 0.000 1.458 119 M HN 0.111 nan 8.290 nan 0.000 0.458 120 D N 0.720 121.114 120.400 -0.010 0.000 2.271 120 D HA 0.115 4.755 4.640 0.000 0.000 0.206 120 D C 0.083 176.408 176.300 0.041 0.000 0.967 120 D CA 0.892 54.901 54.000 0.015 0.000 0.867 120 D CB 0.707 41.524 40.800 0.027 0.000 0.960 120 D HN 0.258 nan 8.370 nan 0.000 0.509 121 V N 1.215 121.161 119.914 0.055 0.000 2.888 121 V HA 0.390 4.510 4.120 0.000 0.000 0.309 121 V C -0.575 175.568 176.094 0.081 0.000 1.114 121 V CA -0.754 61.589 62.300 0.071 0.000 0.940 121 V CB 3.127 34.994 31.823 0.074 0.000 1.021 121 V HN -0.121 nan 8.190 nan 0.000 0.426 122 I N 3.082 123.703 120.570 0.085 0.000 2.465 122 I HA 0.454 4.624 4.170 0.000 0.000 0.291 122 I C -0.595 175.575 176.117 0.089 0.000 1.014 122 I CA -0.496 60.860 61.300 0.095 0.000 1.093 122 I CB 2.132 40.188 38.000 0.093 0.000 1.267 122 I HN 0.678 nan 8.210 nan 0.000 0.431 123 N N 6.733 125.489 118.700 0.093 0.000 2.372 123 N HA 0.568 5.308 4.740 0.000 0.000 0.291 123 N C -1.300 174.266 175.510 0.093 0.000 1.024 123 N CA -0.417 52.684 53.050 0.085 0.000 0.873 123 N CB 1.224 39.757 38.487 0.076 0.000 1.206 123 N HN 0.469 nan 8.380 nan 0.000 0.486 124 M N 2.279 121.933 119.600 0.091 0.000 1.999 124 M HA 0.223 4.703 4.480 0.000 0.000 0.299 124 M C -0.621 175.742 176.300 0.105 0.000 0.900 124 M CA -0.446 54.913 55.300 0.099 0.000 0.904 124 M CB 1.442 34.100 32.600 0.097 0.000 1.477 124 M HN 0.404 nan 8.290 nan 0.000 0.403 125 S N 4.774 120.554 115.700 0.135 0.000 4.120 125 S HA 0.473 4.943 4.470 0.000 0.000 0.196 125 S C -0.543 174.166 174.600 0.182 0.000 1.447 125 S CA -0.494 57.809 58.200 0.172 0.000 0.939 125 S CB -0.874 62.459 63.200 0.223 0.000 1.496 125 S HN 0.550 nan 8.310 nan 0.000 0.460 126 L N -1.945 119.340 121.223 0.103 0.000 2.775 126 L HA 1.050 5.390 4.340 0.000 0.000 0.263 126 L C -0.569 176.330 176.870 0.049 0.000 1.017 126 L CA -0.765 54.106 54.840 0.052 0.000 0.891 126 L CB 0.936 43.018 42.059 0.038 0.000 1.482 126 L HN 0.178 nan 8.230 nan 0.000 0.410 127 G N -1.494 107.326 108.800 0.033 0.000 2.442 127 G HA2 0.676 4.636 3.960 0.000 0.000 0.296 127 G HA3 0.676 4.636 3.960 0.000 0.000 0.296 127 G C -1.364 173.567 174.900 0.052 0.000 1.564 127 G CA -0.018 45.113 45.100 0.052 0.000 0.828 127 G HN 1.152 nan 8.290 nan 0.000 0.571 128 G N -1.160 107.706 108.800 0.110 0.000 2.605 128 G HA2 0.746 4.706 3.960 0.000 0.000 0.296 128 G HA3 0.746 4.706 3.960 0.000 0.000 0.296 128 G C 0.884 175.895 174.900 0.185 0.000 1.304 128 G CA 0.349 45.521 45.100 0.121 0.000 0.941 128 G HN 1.587 nan 8.290 nan 0.000 0.475 129 A N -0.055 122.859 122.820 0.156 0.000 1.972 129 A HA 0.309 4.629 4.320 0.000 0.000 0.219 129 A C 1.491 179.250 177.584 0.291 0.000 1.169 129 A CA 1.634 53.772 52.037 0.169 0.000 0.635 129 A CB -0.275 18.786 19.000 0.102 0.000 0.810 129 A HN 0.583 nan 8.150 nan 0.000 0.446 130 S N -2.362 113.475 115.700 0.229 0.000 2.607 130 S HA 0.619 5.089 4.470 0.000 0.000 0.303 130 S C 0.480 174.931 174.600 -0.249 0.000 1.086 130 S CA -0.303 57.880 58.200 -0.028 0.000 0.995 130 S CB 1.757 64.940 63.200 -0.028 0.000 1.084 130 S HN 0.607 nan 8.310 nan 0.000 0.507 131 G N 0.865 109.085 108.800 -0.968 0.000 2.782 131 G HA2 0.752 4.712 3.960 0.000 0.000 0.201 131 G HA3 0.752 4.712 3.960 0.000 0.000 0.201 131 G C -0.651 173.897 174.900 -0.587 0.000 1.374 131 G CA -0.293 44.367 45.100 -0.734 0.000 1.039 131 G HN 1.137 nan 8.290 nan 0.000 0.576 132 S N -3.109 112.380 115.700 -0.351 0.000 2.578 132 S HA 0.385 4.855 4.470 0.000 0.000 0.272 132 S C 0.806 175.293 174.600 -0.188 0.000 1.145 132 S CA 0.625 58.605 58.200 -0.366 0.000 0.835 132 S CB 1.023 63.888 63.200 -0.558 0.000 1.104 132 S HN 1.349 nan 8.310 nan 0.000 0.458 133 T N -0.468 113.985 114.554 -0.168 0.000 2.788 133 T HA -0.041 4.309 4.350 0.000 0.000 0.268 133 T C 2.003 176.622 174.700 -0.133 0.000 1.044 133 T CA 1.619 63.639 62.100 -0.133 0.000 1.139 133 T CB -0.960 67.847 68.868 -0.101 0.000 0.867 133 T HN 1.263 nan 8.240 nan 0.000 0.454 134 A N 1.010 123.760 122.820 -0.116 0.000 1.968 134 A HA 0.243 4.563 4.320 0.000 0.000 0.217 134 A C 2.468 179.998 177.584 -0.089 0.000 1.169 134 A CA 1.455 53.440 52.037 -0.088 0.000 0.638 134 A CB -0.747 18.217 19.000 -0.060 0.000 0.812 134 A HN 0.595 nan 8.150 nan 0.000 0.446 135 M N -0.729 118.818 119.600 -0.089 0.000 2.156 135 M HA -0.103 4.377 4.480 0.000 0.000 0.264 135 M C 2.159 178.352 176.300 -0.179 0.000 1.067 135 M CA 2.028 57.305 55.300 -0.038 0.000 1.131 135 M CB -0.146 32.508 32.600 0.092 0.000 1.368 135 M HN 0.411 nan 8.290 nan 0.000 0.416 136 K N -0.180 119.981 120.400 -0.398 0.000 2.097 136 K HA -0.218 4.102 4.320 0.000 0.000 0.206 136 K C 1.872 178.237 176.600 -0.392 0.000 1.049 136 K CA 1.686 57.500 56.287 -0.788 0.000 0.933 136 K CB -0.025 32.042 32.500 -0.721 0.000 0.717 136 K HN 0.483 nan 8.250 nan 0.000 0.442 137 Q N -0.267 119.395 119.800 -0.229 0.000 2.079 137 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 137 Q C 2.065 178.002 176.000 -0.105 0.000 0.974 137 Q CA 1.489 57.208 55.803 -0.141 0.000 0.840 137 Q CB -0.128 28.551 28.738 -0.098 0.000 0.898 137 Q HN 0.413 nan 8.270 nan 0.000 0.430 138 A N 0.473 123.237 122.820 -0.093 0.000 1.873 138 A HA -0.226 4.094 4.320 0.000 0.000 0.218 138 A C 2.304 179.868 177.584 -0.034 0.000 1.193 138 A CA 2.161 54.167 52.037 -0.051 0.000 0.629 138 A CB -1.244 17.735 19.000 -0.034 0.000 0.826 138 A HN 0.369 nan 8.150 nan 0.000 0.447 139 V N -1.971 117.913 119.914 -0.051 0.000 2.358 139 V HA -0.184 3.936 4.120 0.000 0.000 0.246 139 V C 1.819 177.915 176.094 0.003 0.000 1.047 139 V CA 2.394 64.687 62.300 -0.012 0.000 1.035 139 V CB -1.023 30.808 31.823 0.013 0.000 0.658 139 V HN 0.387 nan 8.190 nan 0.000 0.452 140 D N 1.009 121.382 120.400 -0.045 0.000 2.144 140 D HA -0.113 4.528 4.640 0.000 0.000 0.200 140 D C 2.121 178.452 176.300 0.052 0.000 0.978 140 D CA 1.875 55.885 54.000 0.017 0.000 0.833 140 D CB -0.474 40.303 40.800 -0.038 0.000 0.961 140 D HN 0.672 nan 8.370 nan 0.000 0.470 141 N N 0.330 119.035 118.700 0.007 0.000 2.216 141 N HA -0.054 4.686 4.740 0.000 0.000 0.183 141 N C 1.803 177.327 175.510 0.025 0.000 1.017 141 N CA 0.868 53.923 53.050 0.007 0.000 0.861 141 N CB 0.077 38.553 38.487 -0.017 0.000 0.986 141 N HN 0.052 nan 8.380 nan 0.000 0.428 142 A N 0.808 123.652 122.820 0.041 0.000 1.865 142 A HA -0.238 4.083 4.320 0.000 0.000 0.217 142 A C 2.034 179.681 177.584 0.105 0.000 1.191 142 A CA 1.333 53.403 52.037 0.055 0.000 0.623 142 A CB -1.081 17.958 19.000 0.064 0.000 0.826 142 A HN 0.463 nan 8.150 nan 0.000 0.444 143 Y N 0.607 120.902 120.300 -0.009 0.000 2.224 143 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 143 Y C 2.612 178.506 175.900 -0.010 0.000 1.146 143 Y CA 0.997 59.095 58.100 -0.003 0.000 1.182 143 Y CB -0.589 37.873 38.460 0.005 0.000 0.983 143 Y HN 0.299 nan 8.280 nan 0.000 0.524 144 A N 0.131 122.955 122.820 0.006 0.000 2.066 144 A HA -0.085 4.235 4.320 0.000 0.000 0.218 144 A C 2.198 179.724 177.584 -0.096 0.000 1.157 144 A CA 1.007 52.985 52.037 -0.098 0.000 0.670 144 A CB -0.418 18.562 19.000 -0.033 0.000 0.804 144 A HN 0.423 nan 8.150 nan 0.000 0.453 145 R N -1.327 119.141 120.500 -0.054 0.000 2.313 145 R HA 0.097 4.437 4.340 0.000 0.000 0.199 145 R C 1.174 177.434 176.300 -0.068 0.000 0.958 145 R CA 0.721 56.788 56.100 -0.056 0.000 1.047 145 R CB -0.033 30.244 30.300 -0.039 0.000 0.955 145 R HN 0.713 nan 8.270 nan 0.000 0.481 146 G N 0.383 109.128 108.800 -0.092 0.000 2.168 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.197 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.197 146 G C 0.056 174.945 174.900 -0.019 0.000 0.997 146 G CA -0.183 44.868 45.100 -0.082 0.000 0.658 146 G HN 0.103 nan 8.290 nan 0.000 0.513 147 V N 1.143 121.074 119.914 0.028 0.000 2.567 147 V HA 0.577 4.697 4.120 0.000 0.000 0.289 147 V C 0.959 177.146 176.094 0.156 0.000 1.049 147 V CA -0.792 61.549 62.300 0.069 0.000 0.969 147 V CB 1.901 33.762 31.823 0.064 0.000 0.995 147 V HN 0.214 nan 8.190 nan 0.000 0.471 148 V N 5.295 125.289 119.914 0.134 0.000 2.408 148 V HA 0.241 4.361 4.120 0.000 0.000 0.267 148 V C 0.019 176.184 176.094 0.117 0.000 1.047 148 V CA -0.227 62.169 62.300 0.159 0.000 0.937 148 V CB 1.322 33.215 31.823 0.116 0.000 0.999 148 V HN 0.624 nan 8.190 nan 0.000 0.472 149 V N 6.368 126.341 119.914 0.098 0.000 2.347 149 V HA 0.499 4.619 4.120 0.000 0.000 0.280 149 V C -0.139 175.970 176.094 0.025 0.000 1.021 149 V CA -0.499 61.835 62.300 0.056 0.000 0.847 149 V CB 1.611 33.462 31.823 0.046 0.000 0.990 149 V HN 0.592 nan 8.190 nan 0.000 0.444 150 V N 3.624 123.565 119.914 0.046 0.000 2.604 150 V HA 0.954 5.074 4.120 0.000 0.000 0.305 150 V C 0.152 176.276 176.094 0.051 0.000 1.043 150 V CA -0.408 61.916 62.300 0.041 0.000 0.888 150 V CB 1.692 33.547 31.823 0.054 0.000 0.995 150 V HN 1.039 nan 8.190 nan 0.000 0.429 151 A N 2.974 125.817 122.820 0.040 0.000 2.539 151 A HA 0.956 5.276 4.320 0.000 0.000 0.296 151 A C -0.236 177.371 177.584 0.038 0.000 1.073 151 A CA -0.343 51.723 52.037 0.048 0.000 0.700 151 A CB 1.679 20.705 19.000 0.044 0.000 1.296 151 A HN 1.494 nan 8.150 nan 0.000 0.405 152 A N 0.465 123.316 122.820 0.053 0.000 2.440 152 A HA 0.545 4.865 4.320 0.000 0.000 0.251 152 A C 1.348 178.941 177.584 0.014 0.000 1.089 152 A CA 0.338 52.407 52.037 0.053 0.000 0.779 152 A CB 0.013 19.062 19.000 0.082 0.000 1.022 152 A HN 2.169 nan 8.150 nan 0.000 0.492 153 A N 2.284 125.102 122.820 -0.003 0.000 1.972 153 A HA 0.418 4.738 4.320 0.000 0.000 0.219 153 A C 1.430 178.984 177.584 -0.050 0.000 1.169 153 A CA 1.707 53.713 52.037 -0.053 0.000 0.635 153 A CB -0.720 18.238 19.000 -0.070 0.000 0.810 153 A HN 2.773 nan 8.150 nan 0.000 0.446 154 G N -1.856 106.946 108.800 0.004 0.000 2.453 154 G HA2 0.112 4.072 3.960 0.000 0.000 0.665 154 G HA3 0.112 4.072 3.960 0.000 0.000 0.665 154 G C -0.880 174.056 174.900 0.061 0.000 1.411 154 G CA -0.296 44.810 45.100 0.011 0.000 0.889 154 G HN 0.179 nan 8.290 nan 0.000 0.651 155 N N 0.589 119.332 118.700 0.072 0.000 2.546 155 N HA 0.244 4.984 4.740 0.000 0.000 0.286 155 N C 1.072 176.647 175.510 0.108 0.000 1.259 155 N CA 0.165 53.302 53.050 0.146 0.000 0.939 155 N CB 1.303 39.822 38.487 0.054 0.000 1.243 155 N HN 0.338 nan 8.380 nan 0.000 0.511 156 S N -0.411 115.327 115.700 0.063 0.000 2.548 156 S HA 0.253 4.724 4.470 0.000 0.000 0.215 156 S C 1.243 175.868 174.600 0.041 0.000 0.976 156 S CA 0.283 58.506 58.200 0.038 0.000 0.908 156 S CB 0.280 63.482 63.200 0.003 0.000 0.781 156 S HN 0.716 nan 8.310 nan 0.000 0.519 157 G N 2.362 111.191 108.800 0.048 0.000 2.645 157 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 157 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 157 G C -0.548 174.363 174.900 0.017 0.000 1.331 157 G CA -0.161 44.960 45.100 0.034 0.000 0.890 157 G HN 0.690 nan 8.290 nan 0.000 0.572 158 N N -1.503 117.229 118.700 0.053 0.000 2.328 158 N HA 0.751 5.491 4.740 0.000 0.000 0.299 158 N C -0.823 174.744 175.510 0.096 0.000 1.179 158 N CA -0.242 52.865 53.050 0.096 0.000 0.793 158 N CB 2.293 40.904 38.487 0.207 0.000 1.366 158 N HN 1.272 nan 8.380 nan 0.000 0.493 159 S N -0.442 115.325 115.700 0.112 0.000 2.536 159 S HA 0.611 5.081 4.470 0.000 0.000 0.246 159 S C 0.459 175.107 174.600 0.081 0.000 1.077 159 S CA -0.460 57.791 58.200 0.085 0.000 1.091 159 S CB 0.435 63.669 63.200 0.056 0.000 1.148 159 S HN 1.305 nan 8.310 nan 0.000 0.447 160 G N 2.660 111.505 108.800 0.075 0.000 2.574 160 G HA2 -0.277 3.683 3.960 0.000 0.000 0.282 160 G HA3 -0.277 3.683 3.960 0.000 0.000 0.282 160 G C 0.720 175.638 174.900 0.030 0.000 1.257 160 G CA 0.136 45.260 45.100 0.041 0.000 0.956 160 G HN 1.480 nan 8.290 nan 0.000 0.560 161 S N 0.505 116.191 115.700 -0.025 0.000 2.710 161 S HA 0.340 4.810 4.470 0.000 0.000 0.224 161 S C 1.034 175.669 174.600 0.057 0.000 0.948 161 S CA 1.069 59.203 58.200 -0.109 0.000 0.949 161 S CB -0.481 62.615 63.200 -0.175 0.000 0.778 161 S HN 0.820 nan 8.310 nan 0.000 0.498 162 T N 2.987 117.620 114.554 0.131 0.000 2.799 162 T HA 0.067 4.418 4.350 0.000 0.000 0.296 162 T C 0.058 174.843 174.700 0.142 0.000 0.947 162 T CA -0.148 62.027 62.100 0.124 0.000 1.141 162 T CB 0.023 68.935 68.868 0.073 0.000 0.891 162 T HN 0.438 nan 8.240 nan 0.000 0.533 163 N N 2.574 121.321 118.700 0.078 0.000 2.438 163 N HA 0.049 4.789 4.740 0.000 0.000 0.267 163 N C 1.069 176.527 175.510 -0.088 0.000 1.222 163 N CA -0.143 52.875 53.050 -0.052 0.000 0.930 163 N CB 0.472 38.922 38.487 -0.063 0.000 1.083 163 N HN 0.641 nan 8.380 nan 0.000 0.476 164 T N 1.213 115.678 114.554 -0.148 0.000 3.174 164 T HA 0.261 4.611 4.350 0.000 0.000 0.269 164 T C 0.543 175.158 174.700 -0.142 0.000 1.017 164 T CA -0.423 61.612 62.100 -0.109 0.000 0.899 164 T CB -0.426 68.397 68.868 -0.074 0.000 1.077 164 T HN 0.314 nan 8.240 nan 0.000 0.552 165 I N 2.657 123.106 120.570 -0.202 0.000 2.533 165 I HA 0.447 4.617 4.170 0.000 0.000 0.284 165 I C 1.299 177.244 176.117 -0.287 0.000 1.109 165 I CA -0.156 61.002 61.300 -0.237 0.000 1.412 165 I CB 0.676 38.514 38.000 -0.270 0.000 1.396 165 I HN 0.349 nan 8.210 nan 0.000 0.543 166 G N 5.227 113.884 108.800 -0.237 0.000 2.535 166 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 166 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 166 G C -1.277 173.378 174.900 -0.408 0.000 1.237 166 G CA -0.336 44.623 45.100 -0.236 0.000 0.986 166 G HN 0.383 nan 8.290 nan 0.000 0.494 167 Y N -0.191 120.032 120.300 -0.128 0.000 2.387 167 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 167 Y C -1.154 174.717 175.900 -0.048 0.000 1.133 167 Y CA -1.928 56.049 58.100 -0.206 0.000 1.152 167 Y CB 2.592 40.928 38.460 -0.207 0.000 1.215 167 Y HN 0.318 nan 8.280 nan 0.000 0.466 168 P HA 0.038 nan 4.420 nan 0.000 0.249 168 P C 0.811 178.102 177.300 -0.015 0.000 1.229 168 P CA 0.767 63.964 63.100 0.162 0.000 0.788 168 P CB 0.173 32.064 31.700 0.318 0.000 1.072 169 A N 1.294 124.061 122.820 -0.089 0.000 1.948 169 A HA -0.217 4.103 4.320 0.000 0.000 0.220 169 A C 2.339 179.799 177.584 -0.206 0.000 1.177 169 A CA 1.683 53.651 52.037 -0.115 0.000 0.636 169 A CB -1.177 17.755 19.000 -0.114 0.000 0.815 169 A HN 0.130 nan 8.150 nan 0.000 0.449 170 K N -1.655 118.482 120.400 -0.437 0.000 2.147 170 K HA -0.109 4.212 4.320 0.000 0.000 0.205 170 K C -0.318 176.121 176.600 -0.267 0.000 1.049 170 K CA 0.379 56.364 56.287 -0.503 0.000 0.936 170 K CB -0.216 31.655 32.500 -1.048 0.000 0.722 170 K HN 0.491 nan 8.250 nan 0.000 0.446 171 Y N 1.797 122.084 120.300 -0.022 0.000 2.683 171 Y HA -0.109 4.441 4.550 0.000 0.000 0.340 171 Y C 1.210 177.086 175.900 -0.040 0.000 1.245 171 Y CA -0.171 57.947 58.100 0.030 0.000 1.485 171 Y CB 0.293 38.788 38.460 0.058 0.000 1.328 171 Y HN 0.236 nan 8.280 nan 0.000 0.603 172 D N -2.050 118.441 120.400 0.152 0.000 2.363 172 D HA -0.096 4.544 4.640 0.000 0.000 0.226 172 D C 1.085 177.336 176.300 -0.082 0.000 1.020 172 D CA 0.894 54.910 54.000 0.027 0.000 0.892 172 D CB -0.485 40.334 40.800 0.032 0.000 0.900 172 D HN 0.332 nan 8.370 nan 0.000 0.531 173 S N -0.786 114.854 115.700 -0.101 0.000 2.605 173 S HA 0.248 4.718 4.470 0.000 0.000 0.217 173 S C 0.445 174.771 174.600 -0.458 0.000 0.958 173 S CA -0.619 57.336 58.200 -0.409 0.000 0.919 173 S CB -0.070 63.023 63.200 -0.178 0.000 0.780 173 S HN 0.063 nan 8.310 nan 0.000 0.507 174 V N 1.949 121.752 119.914 -0.184 0.000 2.555 174 V HA 0.467 4.587 4.120 0.000 0.000 0.302 174 V C -0.266 175.769 176.094 -0.098 0.000 1.038 174 V CA -1.022 61.214 62.300 -0.108 0.000 0.887 174 V CB 1.719 33.559 31.823 0.027 0.000 0.991 174 V HN 0.376 nan 8.190 nan 0.000 0.434 175 I N 3.789 124.315 120.570 -0.074 0.000 2.352 175 I HA 0.468 4.638 4.170 0.000 0.000 0.290 175 I C 0.728 176.828 176.117 -0.028 0.000 1.036 175 I CA 0.065 61.337 61.300 -0.046 0.000 1.336 175 I CB 1.199 39.188 38.000 -0.018 0.000 1.407 175 I HN 0.720 nan 8.210 nan 0.000 0.497 176 A N 7.306 130.100 122.820 -0.044 0.000 2.276 176 A HA 0.618 4.938 4.320 0.000 0.000 0.300 176 A C -0.351 177.213 177.584 -0.033 0.000 1.235 176 A CA -0.384 51.623 52.037 -0.051 0.000 0.867 176 A CB 0.380 19.324 19.000 -0.093 0.000 1.137 176 A HN 0.487 nan 8.150 nan 0.000 0.527 177 V N 2.995 122.903 119.914 -0.010 0.000 2.417 177 V HA 0.666 4.786 4.120 0.000 0.000 0.291 177 V C 0.950 177.047 176.094 0.005 0.000 1.024 177 V CA -0.096 62.208 62.300 0.007 0.000 0.861 177 V CB 1.425 33.272 31.823 0.040 0.000 0.985 177 V HN 1.079 nan 8.190 nan 0.000 0.436 178 G N 2.537 111.329 108.800 -0.014 0.000 2.531 178 G HA2 0.726 4.686 3.960 0.000 0.000 0.313 178 G HA3 0.726 4.686 3.960 0.000 0.000 0.313 178 G C -0.542 174.357 174.900 -0.001 0.000 1.238 178 G CA -0.321 44.763 45.100 -0.025 0.000 0.994 178 G HN 1.081 nan 8.290 nan 0.000 0.493 179 A N -0.714 122.091 122.820 -0.025 0.000 2.317 179 A HA 0.726 5.046 4.320 0.000 0.000 0.327 179 A C 0.125 177.654 177.584 -0.092 0.000 1.178 179 A CA -0.405 51.625 52.037 -0.012 0.000 0.817 179 A CB 1.189 20.257 19.000 0.112 0.000 1.189 179 A HN 1.751 nan 8.150 nan 0.000 0.489 180 V N 0.037 119.940 119.914 -0.017 0.000 3.177 180 V HA 0.854 4.974 4.120 0.000 0.000 0.319 180 V C -0.326 175.797 176.094 0.049 0.000 1.125 180 V CA -0.650 61.648 62.300 -0.004 0.000 1.029 180 V CB 1.651 33.498 31.823 0.040 0.000 1.119 180 V HN 0.941 nan 8.190 nan 0.000 0.452 181 D N -0.016 120.404 120.400 0.033 0.000 2.588 181 D HA 0.344 4.984 4.640 0.000 0.000 0.268 181 D C 1.198 177.482 176.300 -0.026 0.000 1.176 181 D CA 0.090 54.115 54.000 0.043 0.000 1.080 181 D CB 0.775 41.558 40.800 -0.028 0.000 1.186 181 D HN 0.726 nan 8.370 nan 0.000 0.619 182 S N -1.283 114.185 115.700 -0.387 0.000 2.507 182 S HA -0.103 4.367 4.470 0.000 0.000 0.235 182 S C 0.711 175.160 174.600 -0.250 0.000 0.988 182 S CA 0.225 58.002 58.200 -0.705 0.000 0.944 182 S CB -0.621 61.859 63.200 -1.199 0.000 0.762 182 S HN 0.442 nan 8.310 nan 0.000 0.526 183 N N 1.172 119.785 118.700 -0.146 0.000 2.270 183 N HA 0.184 4.924 4.740 0.000 0.000 0.198 183 N C -0.183 175.310 175.510 -0.029 0.000 1.117 183 N CA 0.562 53.567 53.050 -0.075 0.000 0.845 183 N CB 0.324 38.772 38.487 -0.064 0.000 0.980 183 N HN 0.374 nan 8.380 nan 0.000 0.486 184 S N -0.088 115.610 115.700 -0.003 0.000 3.490 184 S HA -0.188 4.282 4.470 0.000 0.000 0.301 184 S C -0.078 174.539 174.600 0.029 0.000 1.233 184 S CA 0.490 58.704 58.200 0.024 0.000 0.914 184 S CB -1.926 61.285 63.200 0.017 0.000 1.047 184 S HN 0.564 nan 8.310 nan 0.000 0.602 185 N N 0.582 119.291 118.700 0.015 0.000 2.492 185 N HA 0.452 5.192 4.740 0.000 0.000 0.289 185 N C -0.016 175.510 175.510 0.026 0.000 1.133 185 N CA -0.955 52.119 53.050 0.039 0.000 0.961 185 N CB 0.639 39.126 38.487 0.001 0.000 1.186 185 N HN 0.326 nan 8.380 nan 0.000 0.493 186 R N 1.304 121.844 120.500 0.067 0.000 2.522 186 R HA 0.242 4.582 4.340 0.000 0.000 0.284 186 R C -0.692 175.492 176.300 -0.193 0.000 1.032 186 R CA -0.278 55.762 56.100 -0.099 0.000 1.049 186 R CB 0.262 30.402 30.300 -0.267 0.000 0.956 186 R HN 0.580 nan 8.270 nan 0.000 0.422 187 A N 3.163 125.784 122.820 -0.332 0.000 2.354 187 A HA 0.170 4.490 4.320 0.000 0.000 0.269 187 A C 1.258 178.501 177.584 -0.569 0.000 1.109 187 A CA 0.022 51.743 52.037 -0.528 0.000 0.800 187 A CB 0.831 19.236 19.000 -0.991 0.000 1.045 187 A HN 1.043 nan 8.150 nan 0.000 0.489 188 S N 1.587 117.065 115.700 -0.371 0.000 2.400 188 S HA -0.230 4.240 4.470 0.000 0.000 0.232 188 S C 1.321 175.843 174.600 -0.130 0.000 1.025 188 S CA 1.983 60.075 58.200 -0.180 0.000 0.993 188 S CB -0.824 62.350 63.200 -0.044 0.000 0.808 188 S HN 1.199 nan 8.310 nan 0.000 0.478 189 F N 2.534 122.479 119.950 -0.008 0.000 2.710 189 F HA 0.428 4.955 4.527 0.000 0.000 0.298 189 F C 0.529 176.317 175.800 -0.021 0.000 1.137 189 F CA -0.780 57.215 58.000 -0.009 0.000 1.444 189 F CB -1.258 37.741 39.000 -0.001 0.000 1.111 189 F HN -0.012 nan 8.300 nan 0.000 0.580 190 S N 1.164 116.722 115.700 -0.237 0.000 2.510 190 S HA 0.175 4.645 4.470 0.000 0.000 0.279 190 S C 0.444 174.999 174.600 -0.076 0.000 1.284 190 S CA -0.637 57.507 58.200 -0.095 0.000 1.059 190 S CB 0.670 63.753 63.200 -0.195 0.000 0.901 190 S HN 0.283 nan 8.310 nan 0.000 0.491 191 S N 1.652 117.325 115.700 -0.045 0.000 2.569 191 S HA 0.307 4.777 4.470 0.000 0.000 0.274 191 S C 0.473 174.942 174.600 -0.219 0.000 1.353 191 S CA -0.447 57.689 58.200 -0.106 0.000 1.023 191 S CB 0.231 63.371 63.200 -0.100 0.000 0.876 191 S HN 0.840 nan 8.310 nan 0.000 0.540 192 V N -1.207 118.512 119.914 -0.324 0.000 3.040 192 V HA 1.096 5.216 4.120 0.000 0.000 0.312 192 V C 0.063 175.650 176.094 -0.846 0.000 1.115 192 V CA -0.080 61.826 62.300 -0.657 0.000 0.998 192 V CB 1.380 32.728 31.823 -0.792 0.000 1.042 192 V HN 1.220 nan 8.190 nan 0.000 0.433 193 G N 0.264 108.312 108.800 -1.254 0.000 2.339 193 G HA2 0.602 4.562 3.960 0.000 0.000 0.302 193 G HA3 0.602 4.562 3.960 0.000 0.000 0.302 193 G C 0.282 174.876 174.900 -0.510 0.000 1.425 193 G CA -0.118 44.460 45.100 -0.870 0.000 0.899 193 G HN 1.707 nan 8.290 nan 0.000 0.619 194 A N -0.539 122.178 122.820 -0.173 0.000 1.978 194 A HA 0.053 4.373 4.320 0.000 0.000 0.220 194 A C 1.865 179.400 177.584 -0.081 0.000 1.170 194 A CA 2.562 54.576 52.037 -0.038 0.000 0.636 194 A CB -0.342 18.668 19.000 0.016 0.000 0.810 194 A HN 0.696 nan 8.150 nan 0.000 0.448 195 E N -0.939 119.182 120.200 -0.131 0.000 2.435 195 E HA 0.121 4.471 4.350 0.000 0.000 0.195 195 E C 0.379 176.905 176.600 -0.124 0.000 1.029 195 E CA -0.309 56.021 56.400 -0.117 0.000 0.865 195 E CB -0.202 29.408 29.700 -0.150 0.000 0.833 195 E HN 0.499 nan 8.360 nan 0.000 0.510 196 L N 1.288 122.411 121.223 -0.167 0.000 2.578 196 L HA -0.079 4.261 4.340 0.000 0.000 0.279 196 L C 1.058 177.882 176.870 -0.077 0.000 1.227 196 L CA 0.926 55.679 54.840 -0.145 0.000 0.900 196 L CB 0.688 42.620 42.059 -0.211 0.000 1.144 196 L HN 0.024 nan 8.230 nan 0.000 0.496 197 E N 3.599 123.769 120.200 -0.050 0.000 2.306 197 E HA 0.225 4.576 4.350 0.000 0.000 0.201 197 E C -0.374 176.229 176.600 0.005 0.000 0.874 197 E CA 0.659 57.048 56.400 -0.018 0.000 0.972 197 E CB 0.642 30.330 29.700 -0.021 0.000 0.957 197 E HN 0.556 nan 8.360 nan 0.000 0.492 198 V N -1.613 118.304 119.914 0.005 0.000 3.232 198 V HA 0.560 4.680 4.120 0.000 0.000 0.303 198 V C -0.910 175.196 176.094 0.019 0.000 1.311 198 V CA -1.223 61.090 62.300 0.022 0.000 1.061 198 V CB 1.853 33.694 31.823 0.030 0.000 1.085 198 V HN -0.038 nan 8.190 nan 0.000 0.447 199 M N 1.541 121.159 119.600 0.030 0.000 2.598 199 M HA 0.971 5.452 4.480 0.000 0.000 0.317 199 M C -0.109 176.202 176.300 0.017 0.000 1.179 199 M CA -0.294 55.021 55.300 0.025 0.000 0.936 199 M CB 1.773 34.404 32.600 0.051 0.000 1.713 199 M HN 1.383 nan 8.290 nan 0.000 0.460 200 A N 1.972 124.792 122.820 0.000 0.000 2.588 200 A HA 0.917 5.237 4.320 0.000 0.000 0.290 200 A C -2.884 174.634 177.584 -0.110 0.000 1.136 200 A CA -1.365 50.635 52.037 -0.062 0.000 0.681 200 A CB 1.176 20.162 19.000 -0.023 0.000 1.282 200 A HN 0.500 nan 8.150 nan 0.000 0.421 201 P HA 0.312 nan 4.420 nan 0.000 0.267 201 P C 0.582 177.839 177.300 -0.073 0.000 1.209 201 P CA 0.931 63.888 63.100 -0.238 0.000 0.763 201 P CB 0.848 32.193 31.700 -0.593 0.000 0.816 202 G N 1.714 110.601 108.800 0.145 0.000 3.430 202 G HA2 0.405 4.365 3.960 0.000 0.000 0.222 202 G HA3 0.405 4.365 3.960 0.000 0.000 0.222 202 G C -0.050 175.086 174.900 0.393 0.000 1.102 202 G CA 0.217 45.477 45.100 0.266 0.000 0.927 202 G HN 0.679 nan 8.290 nan 0.000 0.597 203 A N 0.004 123.047 122.820 0.372 0.000 2.330 203 A HA 0.668 4.988 4.320 0.000 0.000 0.327 203 A C 1.172 178.962 177.584 0.343 0.000 1.155 203 A CA 0.247 52.513 52.037 0.382 0.000 0.803 203 A CB 0.643 19.832 19.000 0.316 0.000 1.208 203 A HN 1.704 nan 8.150 nan 0.000 0.477 204 G N 0.919 109.876 108.800 0.262 0.000 2.295 204 G HA2 -0.092 3.868 3.960 0.000 0.000 0.287 204 G HA3 -0.092 3.868 3.960 0.000 0.000 0.287 204 G C -0.025 175.091 174.900 0.361 0.000 1.055 204 G CA 0.286 45.540 45.100 0.257 0.000 0.922 204 G HN 1.335 nan 8.290 nan 0.000 0.503 205 V N 0.776 120.883 119.914 0.320 0.000 2.383 205 V HA 0.434 4.554 4.120 0.000 0.000 0.275 205 V C 0.262 176.604 176.094 0.413 0.000 1.036 205 V CA -1.000 61.495 62.300 0.325 0.000 0.889 205 V CB 1.177 33.184 31.823 0.307 0.000 0.985 205 V HN 0.341 nan 8.190 nan 0.000 0.459 206 Y N 4.372 124.770 120.300 0.164 0.000 2.313 206 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 206 Y C 0.421 176.292 175.900 -0.047 0.000 1.071 206 Y CA 0.406 58.580 58.100 0.123 0.000 1.169 206 Y CB 1.443 39.962 38.460 0.099 0.000 1.192 206 Y HN 0.701 nan 8.280 nan 0.000 0.487 207 S N 2.097 117.506 115.700 -0.485 0.000 2.672 207 S HA 0.478 4.948 4.470 0.000 0.000 0.271 207 S C -1.124 173.193 174.600 -0.473 0.000 1.171 207 S CA -0.442 57.365 58.200 -0.656 0.000 0.817 207 S CB 0.514 63.036 63.200 -1.130 0.000 1.150 207 S HN 0.779 nan 8.310 nan 0.000 0.478 208 T N 0.861 115.193 114.554 -0.369 0.000 2.932 208 T HA 0.454 4.804 4.350 0.000 0.000 0.312 208 T C -0.888 173.720 174.700 -0.154 0.000 1.071 208 T CA 0.199 62.053 62.100 -0.411 0.000 1.128 208 T CB 0.218 68.673 68.868 -0.688 0.000 0.984 208 T HN 0.558 nan 8.240 nan 0.000 0.549 209 Y N 1.929 122.052 120.300 -0.296 0.000 2.521 209 Y HA 0.421 4.971 4.550 0.000 0.000 0.332 209 Y C -2.772 173.107 175.900 -0.035 0.000 1.121 209 Y CA -2.469 55.576 58.100 -0.092 0.000 1.037 209 Y CB 2.182 40.634 38.460 -0.013 0.000 1.330 209 Y HN 0.504 nan 8.280 nan 0.000 0.452 210 P HA 0.158 nan 4.420 nan 0.000 0.271 210 P C -0.916 176.290 177.300 -0.158 0.000 1.216 210 P CA 0.095 63.041 63.100 -0.258 0.000 0.776 210 P CB 0.733 32.223 31.700 -0.349 0.000 0.881 211 T N 3.075 117.574 114.554 -0.091 0.000 2.753 211 T HA 0.208 4.558 4.350 0.000 0.000 0.297 211 T C 0.417 175.021 174.700 -0.161 0.000 0.981 211 T CA -0.462 61.572 62.100 -0.109 0.000 0.956 211 T CB -0.832 67.983 68.868 -0.088 0.000 0.936 211 T HN 0.455 nan 8.240 nan 0.000 0.463 212 N N 0.894 119.423 118.700 -0.286 0.000 2.725 212 N HA -0.185 4.555 4.740 0.000 0.000 0.249 212 N C 0.147 175.338 175.510 -0.532 0.000 1.103 212 N CA 0.786 53.448 53.050 -0.647 0.000 0.707 212 N CB -0.561 37.703 38.487 -0.371 0.000 1.043 212 N HN 0.589 nan 8.380 nan 0.000 0.553 213 T N -1.410 112.927 114.554 -0.361 0.000 2.598 213 T HA 0.721 5.071 4.350 0.000 0.000 0.254 213 T C -1.862 172.394 174.700 -0.739 0.000 0.889 213 T CA -0.355 61.532 62.100 -0.355 0.000 1.091 213 T CB 0.948 69.810 68.868 -0.010 0.000 1.437 213 T HN 0.145 nan 8.240 nan 0.000 0.542 214 Y N -0.471 119.904 120.300 0.124 0.000 2.479 214 Y HA 0.730 5.280 4.550 0.000 0.000 0.338 214 Y C -0.027 175.845 175.900 -0.046 0.000 1.055 214 Y CA -0.942 57.085 58.100 -0.122 0.000 1.023 214 Y CB 2.049 40.238 38.460 -0.451 0.000 1.287 214 Y HN 0.887 nan 8.280 nan 0.000 0.447 215 A N 0.730 123.545 122.820 -0.008 0.000 2.593 215 A HA 0.897 5.217 4.320 0.000 0.000 0.290 215 A C -1.192 176.554 177.584 0.270 0.000 1.126 215 A CA -0.903 51.167 52.037 0.054 0.000 0.695 215 A CB 1.555 20.265 19.000 -0.483 0.000 1.290 215 A HN 0.529 nan 8.150 nan 0.000 0.414 216 T N 1.339 116.019 114.554 0.210 0.000 2.794 216 T HA 0.614 4.964 4.350 0.000 0.000 0.280 216 T C -0.940 173.761 174.700 0.001 0.000 0.987 216 T CA -0.170 62.078 62.100 0.248 0.000 0.993 216 T CB 0.646 69.637 68.868 0.206 0.000 0.939 216 T HN 0.383 nan 8.240 nan 0.000 0.449 217 L N 3.356 124.540 121.223 -0.064 0.000 2.350 217 L HA 0.632 4.972 4.340 0.000 0.000 0.260 217 L C -0.388 176.432 176.870 -0.084 0.000 1.015 217 L CA -0.908 53.798 54.840 -0.222 0.000 0.821 217 L CB 2.248 43.963 42.059 -0.573 0.000 1.370 217 L HN 0.506 nan 8.230 nan 0.000 0.416 218 N N 0.250 118.868 118.700 -0.135 0.000 2.319 218 N HA 0.872 5.612 4.740 0.000 0.000 0.305 218 N C -0.401 174.903 175.510 -0.343 0.000 1.103 218 N CA -0.251 52.710 53.050 -0.148 0.000 0.815 218 N CB 2.252 40.583 38.487 -0.260 0.000 1.288 218 N HN 0.771 nan 8.380 nan 0.000 0.493 219 G N -1.293 107.349 108.800 -0.263 0.000 2.352 219 G HA2 0.039 3.999 3.960 0.000 0.000 0.305 219 G HA3 0.039 3.999 3.960 0.000 0.000 0.305 219 G C 0.490 175.509 174.900 0.198 0.000 1.537 219 G CA -0.084 44.865 45.100 -0.250 0.000 0.959 219 G HN 0.455 nan 8.290 nan 0.000 0.668 220 T N -1.750 112.953 114.554 0.249 0.000 2.962 220 T HA -0.030 4.320 4.350 0.000 0.000 0.270 220 T C 2.336 177.126 174.700 0.151 0.000 1.088 220 T CA 2.308 64.538 62.100 0.217 0.000 1.127 220 T CB -0.108 68.858 68.868 0.164 0.000 0.883 220 T HN 0.508 nan 8.240 nan 0.000 0.493 221 S N 1.223 117.003 115.700 0.133 0.000 2.400 221 S HA -0.013 4.458 4.470 0.000 0.000 0.232 221 S C 1.821 176.473 174.600 0.086 0.000 1.025 221 S CA 1.426 59.704 58.200 0.130 0.000 0.993 221 S CB -0.418 62.903 63.200 0.202 0.000 0.808 221 S HN 0.401 nan 8.310 nan 0.000 0.478 222 M N 0.716 120.384 119.600 0.112 0.000 2.288 222 M HA 0.199 4.679 4.480 0.000 0.000 0.266 222 M C 2.129 178.591 176.300 0.270 0.000 1.072 222 M CA 0.910 56.311 55.300 0.169 0.000 1.132 222 M CB -0.653 32.064 32.600 0.195 0.000 1.386 222 M HN 0.293 nan 8.290 nan 0.000 0.432 223 A N -1.200 121.759 122.820 0.232 0.000 1.872 223 A HA -0.108 4.212 4.320 0.000 0.000 0.214 223 A C 2.325 180.050 177.584 0.234 0.000 1.187 223 A CA 1.818 53.993 52.037 0.231 0.000 0.614 223 A CB -1.159 17.923 19.000 0.136 0.000 0.826 223 A HN 0.411 nan 8.150 nan 0.000 0.442 224 S N 0.232 116.025 115.700 0.154 0.000 2.378 224 S HA -0.142 4.328 4.470 0.000 0.000 0.229 224 S C -0.126 174.535 174.600 0.101 0.000 1.052 224 S CA 2.032 60.300 58.200 0.113 0.000 1.084 224 S CB -0.906 62.349 63.200 0.093 0.000 0.950 224 S HN 0.485 nan 8.310 nan 0.000 0.440 225 P HA -0.069 nan 4.420 nan 0.000 0.220 225 P C 0.565 177.850 177.300 -0.024 0.000 1.148 225 P CA 1.408 64.509 63.100 0.002 0.000 0.803 225 P CB -0.330 31.329 31.700 -0.068 0.000 0.782 226 H N -0.784 118.297 119.070 0.019 0.000 2.389 226 H HA -0.054 4.502 4.556 0.000 0.000 0.299 226 H C 1.943 177.286 175.328 0.024 0.000 1.081 226 H CA 1.237 57.292 56.048 0.012 0.000 1.345 226 H CB -0.741 29.024 29.762 0.005 0.000 1.393 226 H HN -0.088 nan 8.280 nan 0.000 0.520 227 V N 0.288 120.296 119.914 0.157 0.000 2.407 227 V HA -0.160 3.960 4.120 0.000 0.000 0.245 227 V C 2.536 178.677 176.094 0.078 0.000 1.041 227 V CA 1.335 63.697 62.300 0.103 0.000 1.040 227 V CB -0.873 31.001 31.823 0.085 0.000 0.671 227 V HN 0.549 nan 8.190 nan 0.000 0.455 228 A N 0.897 123.758 122.820 0.068 0.000 1.908 228 A HA -0.131 4.189 4.320 0.000 0.000 0.218 228 A C 2.413 180.028 177.584 0.052 0.000 1.181 228 A CA 2.108 54.180 52.037 0.059 0.000 0.627 228 A CB -1.261 17.771 19.000 0.055 0.000 0.818 228 A HN 0.520 nan 8.150 nan 0.000 0.445 229 G N -0.686 108.135 108.800 0.036 0.000 2.418 229 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 229 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 229 G C 1.744 176.673 174.900 0.048 0.000 1.158 229 G CA 1.426 46.543 45.100 0.028 0.000 0.771 229 G HN 0.812 nan 8.290 nan 0.000 0.545 230 A N 1.313 124.170 122.820 0.063 0.000 1.908 230 A HA 0.204 4.524 4.320 0.000 0.000 0.218 230 A C 2.837 180.457 177.584 0.060 0.000 1.181 230 A CA 2.354 54.431 52.037 0.066 0.000 0.627 230 A CB -0.871 18.174 19.000 0.075 0.000 0.818 230 A HN 0.823 nan 8.150 nan 0.000 0.445 231 A N -0.118 122.738 122.820 0.061 0.000 1.908 231 A HA 0.088 4.408 4.320 0.000 0.000 0.218 231 A C 2.516 180.133 177.584 0.054 0.000 1.181 231 A CA 2.327 54.400 52.037 0.059 0.000 0.627 231 A CB -1.062 17.977 19.000 0.065 0.000 0.818 231 A HN 1.131 nan 8.150 nan 0.000 0.445 232 A N -0.315 122.538 122.820 0.055 0.000 1.902 232 A HA -0.034 4.286 4.320 0.000 0.000 0.217 232 A C 2.159 179.773 177.584 0.050 0.000 1.181 232 A CA 1.511 53.580 52.037 0.054 0.000 0.623 232 A CB -0.600 18.434 19.000 0.056 0.000 0.818 232 A HN 0.492 nan 8.150 nan 0.000 0.443 233 L N -0.593 120.661 121.223 0.052 0.000 2.093 233 L HA -0.159 4.181 4.340 0.000 0.000 0.208 233 L C 2.446 179.324 176.870 0.013 0.000 1.085 233 L CA 1.107 55.979 54.840 0.053 0.000 0.755 233 L CB -0.569 41.532 42.059 0.069 0.000 0.904 233 L HN 0.360 nan 8.230 nan 0.000 0.435 234 I N -0.178 120.404 120.570 0.020 0.000 2.226 234 I HA -0.320 3.851 4.170 0.000 0.000 0.245 234 I C 2.479 178.592 176.117 -0.006 0.000 1.100 234 I CA 1.428 62.734 61.300 0.010 0.000 1.374 234 I CB -0.269 37.762 38.000 0.051 0.000 1.057 234 I HN 0.228 nan 8.210 nan 0.000 0.413 235 L N 0.544 121.777 121.223 0.017 0.000 2.079 235 L HA -0.232 4.108 4.340 0.000 0.000 0.210 235 L C 2.831 179.694 176.870 -0.013 0.000 1.081 235 L CA 1.804 56.655 54.840 0.018 0.000 0.752 235 L CB -0.614 41.464 42.059 0.031 0.000 0.896 235 L HN 0.393 nan 8.230 nan 0.000 0.433 236 S N -0.565 115.128 115.700 -0.012 0.000 2.399 236 S HA -0.255 4.215 4.470 0.000 0.000 0.231 236 S C 1.979 176.506 174.600 -0.122 0.000 1.022 236 S CA 1.353 59.558 58.200 0.009 0.000 0.983 236 S CB -0.216 63.043 63.200 0.098 0.000 0.803 236 S HN 0.420 nan 8.310 nan 0.000 0.480 237 K N 0.554 120.738 120.400 -0.360 0.000 2.166 237 K HA 0.062 4.382 4.320 0.000 0.000 0.201 237 K C -0.131 176.035 176.600 -0.723 0.000 1.052 237 K CA 0.653 56.386 56.287 -0.922 0.000 0.969 237 K CB 0.109 31.862 32.500 -1.244 0.000 0.761 237 K HN 0.562 nan 8.250 nan 0.000 0.459 238 H N 0.315 119.268 119.070 -0.195 0.000 2.569 238 H HA 0.171 4.727 4.556 0.000 0.000 0.247 238 H C -2.140 173.147 175.328 -0.068 0.000 1.346 238 H CA -1.831 54.145 56.048 -0.121 0.000 1.502 238 H CB 1.604 31.302 29.762 -0.106 0.000 1.512 238 H HN 0.150 nan 8.280 nan 0.000 0.502 239 P HA -0.144 nan 4.420 nan 0.000 0.228 239 P C 0.457 177.775 177.300 0.030 0.000 1.151 239 P CA 0.942 64.060 63.100 0.030 0.000 0.770 239 P CB 0.199 31.911 31.700 0.021 0.000 0.786 240 N N -0.585 118.139 118.700 0.040 0.000 2.459 240 N HA -0.036 4.704 4.740 0.000 0.000 0.181 240 N C 0.834 176.344 175.510 -0.001 0.000 1.046 240 N CA 0.147 53.207 53.050 0.017 0.000 0.904 240 N CB -0.770 37.727 38.487 0.017 0.000 0.964 240 N HN 0.119 nan 8.380 nan 0.000 0.444 241 L N 1.222 122.448 121.223 0.005 0.000 2.464 241 L HA 0.157 4.497 4.340 0.000 0.000 0.264 241 L C 0.847 177.708 176.870 -0.016 0.000 1.199 241 L CA -0.757 54.075 54.840 -0.015 0.000 0.818 241 L CB 0.625 42.679 42.059 -0.007 0.000 1.102 241 L HN 0.286 nan 8.230 nan 0.000 0.473 242 S N 0.745 116.428 115.700 -0.029 0.000 2.707 242 S HA 0.463 4.933 4.470 0.000 0.000 0.276 242 S C 0.897 175.481 174.600 -0.027 0.000 1.179 242 S CA -0.232 57.942 58.200 -0.043 0.000 0.992 242 S CB 1.606 64.764 63.200 -0.070 0.000 1.030 242 S HN 0.670 nan 8.310 nan 0.000 0.554 243 A N 1.371 124.162 122.820 -0.048 0.000 1.902 243 A HA -0.043 4.277 4.320 0.000 0.000 0.217 243 A C 2.419 180.051 177.584 0.080 0.000 1.181 243 A CA 1.997 54.046 52.037 0.020 0.000 0.623 243 A CB -1.635 17.354 19.000 -0.019 0.000 0.818 243 A HN 1.306 nan 8.150 nan 0.000 0.443 244 S N -0.618 115.068 115.700 -0.024 0.000 2.428 244 S HA -0.193 4.277 4.470 0.000 0.000 0.230 244 S C 1.896 176.534 174.600 0.063 0.000 1.014 244 S CA 1.229 59.477 58.200 0.080 0.000 0.957 244 S CB -0.465 62.746 63.200 0.018 0.000 0.784 244 S HN 0.672 nan 8.310 nan 0.000 0.499 245 Q N 0.645 120.454 119.800 0.015 0.000 2.079 245 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 245 Q C 2.333 178.348 176.000 0.025 0.000 0.974 245 Q CA 1.561 57.370 55.803 0.009 0.000 0.840 245 Q CB -0.449 28.277 28.738 -0.019 0.000 0.898 245 Q HN 0.480 nan 8.270 nan 0.000 0.430 246 V N 0.901 120.839 119.914 0.040 0.000 2.343 246 V HA -0.293 3.827 4.120 0.000 0.000 0.247 246 V C 2.345 178.478 176.094 0.065 0.000 1.051 246 V CA 2.018 64.348 62.300 0.051 0.000 1.036 246 V CB -0.547 31.313 31.823 0.062 0.000 0.654 246 V HN 0.322 nan 8.190 nan 0.000 0.451 247 R N 0.564 121.119 120.500 0.093 0.000 2.080 247 R HA -0.253 4.087 4.340 0.000 0.000 0.236 247 R C 2.203 178.544 176.300 0.069 0.000 1.137 247 R CA 2.436 58.592 56.100 0.093 0.000 0.943 247 R CB -0.480 29.907 30.300 0.145 0.000 0.846 247 R HN 0.625 nan 8.270 nan 0.000 0.431 248 N N 0.028 118.769 118.700 0.067 0.000 2.223 248 N HA -0.164 4.576 4.740 0.000 0.000 0.185 248 N C 1.737 177.269 175.510 0.038 0.000 1.016 248 N CA 1.372 54.452 53.050 0.050 0.000 0.863 248 N CB 0.047 38.560 38.487 0.043 0.000 0.983 248 N HN 0.195 nan 8.380 nan 0.000 0.429 249 R N -0.272 120.248 120.500 0.033 0.000 2.081 249 R HA -0.004 4.336 4.340 0.000 0.000 0.235 249 R C 2.122 178.445 176.300 0.038 0.000 1.131 249 R CA 1.191 57.308 56.100 0.028 0.000 0.960 249 R CB -0.318 29.997 30.300 0.024 0.000 0.856 249 R HN 0.277 nan 8.270 nan 0.000 0.436 250 L N 0.102 121.352 121.223 0.045 0.000 2.017 250 L HA -0.205 4.135 4.340 0.000 0.000 0.208 250 L C 2.581 179.479 176.870 0.046 0.000 1.073 250 L CA 1.744 56.612 54.840 0.048 0.000 0.745 250 L CB -0.466 41.624 42.059 0.051 0.000 0.894 250 L HN 0.327 nan 8.230 nan 0.000 0.432 251 S N -1.987 113.740 115.700 0.046 0.000 2.387 251 S HA -0.121 4.349 4.470 0.000 0.000 0.226 251 S C 2.073 176.704 174.600 0.051 0.000 1.026 251 S CA 1.105 59.333 58.200 0.047 0.000 0.972 251 S CB -0.325 62.901 63.200 0.044 0.000 0.814 251 S HN 0.258 nan 8.310 nan 0.000 0.477 252 S N 1.898 117.625 115.700 0.046 0.000 2.399 252 S HA -0.056 4.414 4.470 0.000 0.000 0.231 252 S C 1.955 176.582 174.600 0.045 0.000 1.022 252 S CA 1.620 59.846 58.200 0.044 0.000 0.983 252 S CB -0.607 62.613 63.200 0.033 0.000 0.803 252 S HN 0.936 nan 8.310 nan 0.000 0.480 253 T N -0.554 114.026 114.554 0.044 0.000 3.105 253 T HA 0.605 4.955 4.350 0.000 0.000 0.253 253 T C 0.431 175.162 174.700 0.051 0.000 1.047 253 T CA 0.125 62.252 62.100 0.044 0.000 0.944 253 T CB 0.036 68.927 68.868 0.039 0.000 1.016 253 T HN 0.263 nan 8.240 nan 0.000 0.544 254 A N 1.611 124.465 122.820 0.057 0.000 2.466 254 A HA 0.488 4.809 4.320 0.000 0.000 0.238 254 A C 0.588 178.213 177.584 0.069 0.000 1.074 254 A CA -0.210 51.862 52.037 0.058 0.000 0.774 254 A CB -0.134 18.900 19.000 0.056 0.000 1.015 254 A HN 0.379 nan 8.150 nan 0.000 0.498 255 T N 1.978 116.567 114.554 0.058 0.000 2.761 255 T HA 0.286 4.636 4.350 0.000 0.000 0.296 255 T C -0.226 174.515 174.700 0.069 0.000 0.934 255 T CA 0.429 62.569 62.100 0.068 0.000 1.091 255 T CB -0.127 68.766 68.868 0.043 0.000 0.896 255 T HN 0.416 nan 8.240 nan 0.000 0.515 256 Y N 3.801 124.084 120.300 -0.028 0.000 2.511 256 Y HA 0.196 4.746 4.550 0.000 0.000 0.332 256 Y C 0.560 176.383 175.900 -0.128 0.000 1.177 256 Y CA -0.005 58.062 58.100 -0.056 0.000 1.422 256 Y CB 0.279 38.710 38.460 -0.047 0.000 1.271 256 Y HN 0.623 nan 8.280 nan 0.000 0.550 257 L N 4.803 125.511 121.223 -0.858 0.000 2.993 257 L HA 0.483 4.823 4.340 0.000 0.000 0.264 257 L C 0.727 176.868 176.870 -1.216 0.000 1.154 257 L CA 0.436 54.789 54.840 -0.812 0.000 0.972 257 L CB 0.519 42.109 42.059 -0.782 0.000 1.373 257 L HN 0.898 nan 8.230 nan 0.000 0.564 258 G N -0.476 107.450 108.800 -1.457 0.000 2.352 258 G HA2 0.032 3.992 3.960 0.000 0.000 0.283 258 G HA3 0.032 3.992 3.960 0.000 0.000 0.283 258 G C -1.207 173.507 174.900 -0.310 0.000 1.308 258 G CA -0.151 44.492 45.100 -0.761 0.000 0.892 258 G HN -0.172 nan 8.290 nan 0.000 0.504 259 S N -0.571 115.248 115.700 0.197 0.000 2.558 259 S HA 0.309 4.779 4.470 0.000 0.000 0.291 259 S C 1.974 176.791 174.600 0.362 0.000 1.306 259 S CA 1.009 59.409 58.200 0.333 0.000 1.056 259 S CB 0.600 64.064 63.200 0.440 0.000 0.836 259 S HN 2.046 nan 8.310 nan 0.000 0.504 260 S N 4.426 120.275 115.700 0.249 0.000 2.515 260 S HA -0.073 4.397 4.470 0.000 0.000 0.231 260 S C 1.382 176.064 174.600 0.137 0.000 0.987 260 S CA 0.537 58.843 58.200 0.176 0.000 0.936 260 S CB -0.577 62.701 63.200 0.130 0.000 0.766 260 S HN 0.801 nan 8.310 nan 0.000 0.528 261 F N 1.546 121.485 119.950 -0.018 0.000 2.325 261 F HA 0.101 4.628 4.527 0.000 0.000 0.299 261 F C 1.344 176.896 175.800 -0.414 0.000 1.090 261 F CA 0.800 58.653 58.000 -0.246 0.000 1.392 261 F CB -0.018 38.748 39.000 -0.390 0.000 1.053 261 F HN 0.176 nan 8.300 nan 0.000 0.521 262 Y N -3.121 117.185 120.300 0.010 0.000 2.462 262 Y HA 0.143 4.693 4.550 0.000 0.000 0.253 262 Y C 0.578 176.189 175.900 -0.482 0.000 1.095 262 Y CA 0.105 58.016 58.100 -0.315 0.000 1.283 262 Y CB -0.185 37.999 38.460 -0.459 0.000 1.138 262 Y HN 0.003 nan 8.280 nan 0.000 0.522 263 Y N -0.810 119.529 120.300 0.064 0.000 2.527 263 Y HA 0.470 5.020 4.550 0.000 0.000 0.247 263 Y C 1.610 177.474 175.900 -0.060 0.000 1.138 263 Y CA -0.369 57.712 58.100 -0.032 0.000 1.228 263 Y CB 0.369 38.769 38.460 -0.101 0.000 1.252 263 Y HN 0.093 nan 8.280 nan 0.000 0.531 264 G N 1.292 110.128 108.800 0.061 0.000 2.582 264 G HA2 -0.353 3.607 3.960 0.000 0.000 0.288 264 G HA3 -0.353 3.607 3.960 0.000 0.000 0.288 264 G C 0.919 175.855 174.900 0.060 0.000 1.247 264 G CA 0.476 45.597 45.100 0.035 0.000 0.972 264 G HN 0.162 nan 8.290 nan 0.000 0.557 265 K N 2.228 122.660 120.400 0.054 0.000 2.487 265 K HA 0.420 4.740 4.320 0.000 0.000 0.192 265 K C 1.292 177.917 176.600 0.041 0.000 1.027 265 K CA 1.489 57.818 56.287 0.071 0.000 1.054 265 K CB -0.383 32.162 32.500 0.076 0.000 0.824 265 K HN 2.073 nan 8.250 nan 0.000 0.510 266 G N 0.661 109.475 108.800 0.023 0.000 2.343 266 G HA2 -0.107 3.853 3.960 0.000 0.000 0.562 266 G HA3 -0.107 3.853 3.960 0.000 0.000 0.562 266 G C -1.753 173.164 174.900 0.029 0.000 1.269 266 G CA -0.726 44.370 45.100 -0.008 0.000 1.011 266 G HN 0.116 nan 8.290 nan 0.000 0.498 267 L N 1.421 122.657 121.223 0.021 0.000 2.331 267 L HA 0.697 5.037 4.340 0.000 0.000 0.278 267 L C 1.194 178.084 176.870 0.033 0.000 1.106 267 L CA -0.589 54.269 54.840 0.030 0.000 0.824 267 L CB 0.460 42.535 42.059 0.026 0.000 1.142 267 L HN 0.909 nan 8.230 nan 0.000 0.443 268 I N 1.958 122.549 120.570 0.034 0.000 2.813 268 I HA 0.235 4.406 4.170 0.000 0.000 0.287 268 I C -0.159 175.983 176.117 0.043 0.000 1.196 268 I CA 0.128 61.453 61.300 0.042 0.000 1.421 268 I CB 0.340 38.369 38.000 0.048 0.000 1.365 268 I HN 0.769 nan 8.210 nan 0.000 0.591 269 N N 4.980 123.708 118.700 0.047 0.000 2.617 269 N HA 0.221 4.961 4.740 0.000 0.000 0.263 269 N C 0.302 175.844 175.510 0.052 0.000 1.074 269 N CA -0.620 52.459 53.050 0.048 0.000 0.841 269 N CB 1.743 40.257 38.487 0.046 0.000 1.221 269 N HN 0.686 nan 8.380 nan 0.000 0.529 270 V N 1.243 121.191 119.914 0.057 0.000 2.548 270 V HA -0.025 4.095 4.120 0.000 0.000 0.249 270 V C 1.845 177.975 176.094 0.060 0.000 1.055 270 V CA 1.695 64.031 62.300 0.060 0.000 1.065 270 V CB -0.511 31.351 31.823 0.066 0.000 0.681 270 V HN 0.682 nan 8.190 nan 0.000 0.462 271 E N 1.499 121.735 120.200 0.060 0.000 2.072 271 E HA -0.182 4.168 4.350 0.000 0.000 0.191 271 E C 2.164 178.798 176.600 0.057 0.000 0.985 271 E CA 1.572 58.009 56.400 0.062 0.000 0.801 271 E CB -0.316 29.420 29.700 0.060 0.000 0.750 271 E HN 0.666 nan 8.360 nan 0.000 0.452 272 A N 1.288 124.139 122.820 0.051 0.000 1.930 272 A HA -0.013 4.307 4.320 0.000 0.000 0.217 272 A C 2.401 180.013 177.584 0.047 0.000 1.175 272 A CA 1.633 53.698 52.037 0.046 0.000 0.627 272 A CB -0.664 18.361 19.000 0.042 0.000 0.815 272 A HN 0.419 nan 8.150 nan 0.000 0.443 273 A N -0.445 122.405 122.820 0.049 0.000 1.972 273 A HA 0.245 4.565 4.320 0.000 0.000 0.219 273 A C 2.132 179.750 177.584 0.057 0.000 1.169 273 A CA 1.762 53.828 52.037 0.048 0.000 0.635 273 A CB -0.589 18.441 19.000 0.050 0.000 0.810 273 A HN 1.100 nan 8.150 nan 0.000 0.446 274 A N -1.090 121.770 122.820 0.066 0.000 2.345 274 A HA 0.313 4.633 4.320 0.000 0.000 0.225 274 A C 0.955 178.620 177.584 0.135 0.000 1.243 274 A CA -0.233 51.858 52.037 0.090 0.000 0.875 274 A CB -0.269 18.749 19.000 0.030 0.000 0.929 274 A HN 0.631 nan 8.150 nan 0.000 0.502 275 Q N 0.000 119.863 119.800 0.105 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 275 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481