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 1y48_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 1.010 120.779 119.800 -0.053 0.000 2.299 2 Q HA 0.659 4.999 4.340 0.000 0.000 0.246 2 Q C -0.475 175.486 176.000 -0.065 0.000 0.935 2 Q CA -0.115 55.646 55.803 -0.070 0.000 0.887 2 Q CB 0.779 29.487 28.738 -0.050 0.000 1.223 2 Q HN 0.745 nan 8.270 nan 0.000 0.439 3 S N 1.704 117.352 115.700 -0.086 0.000 2.537 3 S HA 0.474 4.944 4.470 0.000 0.000 0.301 3 S C -1.039 173.538 174.600 -0.038 0.000 1.092 3 S CA -0.804 57.361 58.200 -0.057 0.000 1.048 3 S CB 1.852 65.009 63.200 -0.072 0.000 1.053 3 S HN 0.501 nan 8.310 nan 0.000 0.501 4 V N 4.119 124.029 119.914 -0.006 0.000 2.318 4 V HA 0.306 4.427 4.120 0.000 0.000 0.271 4 V C -2.259 173.849 176.094 0.024 0.000 1.030 4 V CA -1.889 60.418 62.300 0.011 0.000 0.844 4 V CB 0.405 32.247 31.823 0.031 0.000 1.015 4 V HN 0.665 nan 8.190 nan 0.000 0.460 5 P HA 0.002 nan 4.420 nan 0.000 0.267 5 P C 0.587 177.900 177.300 0.022 0.000 1.200 5 P CA -0.067 63.045 63.100 0.019 0.000 0.772 5 P CB 0.299 31.979 31.700 -0.033 0.000 0.855 6 Y N 1.367 121.705 120.300 0.063 0.000 2.193 6 Y HA -0.154 4.396 4.550 0.000 0.000 0.285 6 Y C 2.130 178.069 175.900 0.066 0.000 1.166 6 Y CA 1.797 59.929 58.100 0.053 0.000 1.181 6 Y CB -1.654 36.832 38.460 0.043 0.000 0.976 6 Y HN 0.368 nan 8.280 nan 0.000 0.520 7 G N 0.765 109.122 108.800 -0.739 0.000 2.422 7 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 7 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 7 G C 1.606 176.494 174.900 -0.020 0.000 1.146 7 G CA 1.402 46.210 45.100 -0.488 0.000 0.769 7 G HN 0.418 nan 8.290 nan 0.000 0.547 8 V N 1.066 121.005 119.914 0.041 0.000 2.358 8 V HA -0.163 3.957 4.120 0.000 0.000 0.246 8 V C 3.076 179.180 176.094 0.016 0.000 1.047 8 V CA 2.187 64.522 62.300 0.057 0.000 1.035 8 V CB -0.453 31.384 31.823 0.022 0.000 0.658 8 V HN 0.355 nan 8.190 nan 0.000 0.452 9 S N -0.823 114.890 115.700 0.021 0.000 2.383 9 S HA -0.260 4.210 4.470 0.000 0.000 0.227 9 S C 1.981 176.597 174.600 0.026 0.000 1.026 9 S CA 1.558 59.770 58.200 0.020 0.000 0.981 9 S CB -0.293 62.938 63.200 0.051 0.000 0.818 9 S HN 0.663 nan 8.310 nan 0.000 0.472 10 Q N 0.951 120.783 119.800 0.052 0.000 2.124 10 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 10 Q C 1.888 177.897 176.000 0.016 0.000 0.977 10 Q CA 1.400 57.237 55.803 0.057 0.000 0.850 10 Q CB -0.268 28.532 28.738 0.104 0.000 0.901 10 Q HN 0.801 nan 8.270 nan 0.000 0.429 11 I N -2.868 117.704 120.570 0.004 0.000 3.684 11 I HA 0.121 4.291 4.170 0.000 0.000 0.304 11 I C -0.295 175.809 176.117 -0.021 0.000 1.278 11 I CA 0.167 61.468 61.300 -0.000 0.000 1.272 11 I CB 0.040 38.057 38.000 0.028 0.000 1.029 11 I HN 0.045 nan 8.210 nan 0.000 0.458 12 K N 0.315 120.694 120.400 -0.034 0.000 3.230 12 K HA -0.228 4.092 4.320 0.000 0.000 0.285 12 K C 1.253 177.788 176.600 -0.109 0.000 1.196 12 K CA 0.428 56.677 56.287 -0.064 0.000 0.838 12 K CB -1.938 30.523 32.500 -0.066 0.000 1.262 12 K HN 0.622 nan 8.250 nan 0.000 0.492 13 A N 0.455 123.192 122.820 -0.138 0.000 1.940 13 A HA -0.101 4.220 4.320 0.000 0.000 0.219 13 A C -0.568 176.677 177.584 -0.566 0.000 1.176 13 A CA 1.500 53.361 52.037 -0.292 0.000 0.631 13 A CB -0.726 18.119 19.000 -0.259 0.000 0.814 13 A HN 0.278 nan 8.150 nan 0.000 0.446 14 P HA -0.148 nan 4.420 nan 0.000 0.219 14 P C 1.672 178.880 177.300 -0.153 0.000 1.146 14 P CA 1.713 64.632 63.100 -0.302 0.000 0.808 14 P CB -0.064 31.578 31.700 -0.096 0.000 0.779 15 A N -0.595 122.154 122.820 -0.119 0.000 1.908 15 A HA -0.180 4.140 4.320 0.000 0.000 0.218 15 A C 2.106 179.678 177.584 -0.020 0.000 1.181 15 A CA 1.369 53.375 52.037 -0.052 0.000 0.627 15 A CB -1.513 17.461 19.000 -0.044 0.000 0.818 15 A HN 0.083 nan 8.150 nan 0.000 0.445 16 L N -0.796 120.401 121.223 -0.043 0.000 2.056 16 L HA -0.166 4.174 4.340 0.000 0.000 0.207 16 L C 2.375 179.337 176.870 0.153 0.000 1.078 16 L CA 2.146 57.028 54.840 0.070 0.000 0.749 16 L CB -1.748 40.356 42.059 0.074 0.000 0.901 16 L HN 0.610 nan 8.230 nan 0.000 0.433 17 H N -0.628 118.455 119.070 0.022 0.000 2.352 17 H HA -0.140 4.416 4.556 0.000 0.000 0.299 17 H C 2.416 177.721 175.328 -0.038 0.000 1.097 17 H CA 1.375 57.416 56.048 -0.010 0.000 1.311 17 H CB 0.196 29.951 29.762 -0.013 0.000 1.377 17 H HN 0.424 nan 8.280 nan 0.000 0.504 18 S N 0.863 116.620 115.700 0.095 0.000 2.402 18 S HA -0.168 4.302 4.470 0.000 0.000 0.229 18 S C 1.848 176.442 174.600 -0.010 0.000 1.021 18 S CA 0.888 59.105 58.200 0.028 0.000 0.974 18 S CB -0.131 63.079 63.200 0.017 0.000 0.800 18 S HN 0.473 nan 8.310 nan 0.000 0.484 19 Q N 0.811 120.612 119.800 0.003 0.000 2.436 19 Q HA 0.237 4.577 4.340 0.000 0.000 0.209 19 Q C 1.300 177.146 176.000 -0.257 0.000 0.965 19 Q CA 0.464 56.247 55.803 -0.033 0.000 0.910 19 Q CB -0.185 28.625 28.738 0.120 0.000 0.980 19 Q HN 0.840 nan 8.270 nan 0.000 0.491 20 G N -0.309 108.330 108.800 -0.268 0.000 2.138 20 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 20 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 20 G C -0.731 173.818 174.900 -0.586 0.000 0.998 20 G CA -0.552 44.294 45.100 -0.423 0.000 0.668 20 G HN 0.220 nan 8.290 nan 0.000 0.516 21 Y N 0.767 121.066 120.300 -0.002 0.000 2.328 21 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 21 Y C 1.172 177.105 175.900 0.054 0.000 0.966 21 Y CA -0.229 57.866 58.100 -0.007 0.000 1.136 21 Y CB 2.222 40.655 38.460 -0.045 0.000 1.170 21 Y HN 0.284 nan 8.280 nan 0.000 0.470 22 T N -2.021 112.621 114.554 0.146 0.000 3.262 22 T HA 0.398 4.748 4.350 0.000 0.000 0.300 22 T C 1.059 175.790 174.700 0.053 0.000 0.959 22 T CA 0.041 62.171 62.100 0.050 0.000 0.936 22 T CB 0.029 68.832 68.868 -0.109 0.000 1.169 22 T HN 1.050 nan 8.240 nan 0.000 0.532 23 G N 1.323 110.175 108.800 0.087 0.000 2.141 23 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 23 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 23 G C 0.142 175.072 174.900 0.050 0.000 0.984 23 G CA 0.017 45.155 45.100 0.063 0.000 0.660 23 G HN 0.871 nan 8.290 nan 0.000 0.525 24 S N 0.664 116.393 115.700 0.049 0.000 2.552 24 S HA 0.375 4.845 4.470 0.000 0.000 0.289 24 S C 1.491 176.116 174.600 0.042 0.000 1.304 24 S CA 0.919 59.140 58.200 0.034 0.000 1.063 24 S CB 0.070 63.287 63.200 0.027 0.000 0.848 24 S HN 0.832 nan 8.310 nan 0.000 0.499 25 N N 0.845 119.571 118.700 0.044 0.000 2.828 25 N HA -0.149 4.591 4.740 0.000 0.000 0.248 25 N C -0.733 174.815 175.510 0.063 0.000 1.044 25 N CA 0.924 54.006 53.050 0.053 0.000 0.851 25 N CB -1.684 36.826 38.487 0.039 0.000 1.136 25 N HN 0.334 nan 8.380 nan 0.000 0.572 26 V N 1.094 121.051 119.914 0.070 0.000 2.427 26 V HA 0.246 4.366 4.120 0.000 0.000 0.286 26 V C 0.661 176.827 176.094 0.120 0.000 1.034 26 V CA -0.544 61.801 62.300 0.077 0.000 0.893 26 V CB 2.005 33.867 31.823 0.065 0.000 0.982 26 V HN -0.021 nan 8.190 nan 0.000 0.452 27 K N 3.707 124.181 120.400 0.123 0.000 2.234 27 K HA 0.632 4.953 4.320 0.000 0.000 0.277 27 K C -1.153 175.549 176.600 0.170 0.000 1.038 27 K CA -0.452 55.956 56.287 0.202 0.000 0.888 27 K CB 1.809 34.338 32.500 0.048 0.000 1.091 27 K HN 0.457 nan 8.250 nan 0.000 0.467 28 V N 2.388 122.463 119.914 0.268 0.000 2.409 28 V HA 0.396 4.516 4.120 0.000 0.000 0.291 28 V C -0.274 175.996 176.094 0.293 0.000 1.020 28 V CA -1.040 61.384 62.300 0.207 0.000 0.848 28 V CB 1.490 33.399 31.823 0.143 0.000 0.990 28 V HN 0.854 nan 8.190 nan 0.000 0.430 29 A N 4.800 127.756 122.820 0.227 0.000 2.269 29 A HA 0.674 4.994 4.320 0.000 0.000 0.302 29 A C -0.286 177.396 177.584 0.164 0.000 1.266 29 A CA -0.388 51.800 52.037 0.252 0.000 0.894 29 A CB 0.707 19.853 19.000 0.243 0.000 1.147 29 A HN 0.703 nan 8.150 nan 0.000 0.537 30 V N 5.463 125.461 119.914 0.141 0.000 2.356 30 V HA 0.134 4.254 4.120 0.000 0.000 0.258 30 V C 0.135 176.274 176.094 0.075 0.000 1.065 30 V CA 0.158 62.512 62.300 0.090 0.000 0.935 30 V CB 0.025 31.886 31.823 0.062 0.000 1.061 30 V HN 0.707 nan 8.190 nan 0.000 0.484 31 I N 5.428 126.046 120.570 0.080 0.000 2.291 31 I HA 0.424 4.594 4.170 0.000 0.000 0.292 31 I C 0.234 176.394 176.117 0.072 0.000 1.064 31 I CA 0.523 61.862 61.300 0.064 0.000 1.269 31 I CB 0.499 38.546 38.000 0.077 0.000 1.418 31 I HN 0.676 nan 8.210 nan 0.000 0.485 32 D N 2.624 123.059 120.400 0.058 0.000 3.805 32 D HA 0.035 4.675 4.640 0.000 0.000 0.358 32 D C 0.278 176.618 176.300 0.067 0.000 1.539 32 D CA -0.117 53.941 54.000 0.098 0.000 0.948 32 D CB 1.095 41.981 40.800 0.143 0.000 1.486 32 D HN 0.304 nan 8.370 nan 0.000 0.594 33 S N 0.069 115.828 115.700 0.098 0.000 2.660 33 S HA 0.510 4.980 4.470 0.000 0.000 0.227 33 S C 0.866 175.475 174.600 0.016 0.000 0.948 33 S CA 1.039 59.274 58.200 0.059 0.000 0.948 33 S CB -0.125 63.131 63.200 0.092 0.000 0.779 33 S HN 0.986 nan 8.310 nan 0.000 0.487 34 G N 0.551 109.344 108.800 -0.011 0.000 2.592 34 G HA2 0.019 3.979 3.960 0.000 0.000 0.684 34 G HA3 0.019 3.979 3.960 0.000 0.000 0.684 34 G C -1.152 173.748 174.900 0.000 0.000 1.291 34 G CA -0.588 44.481 45.100 -0.051 0.000 0.891 34 G HN 0.572 nan 8.290 nan 0.000 0.544 35 I N 0.160 120.741 120.570 0.018 0.000 2.569 35 I HA 0.279 4.449 4.170 0.000 0.000 0.290 35 I C -0.993 175.172 176.117 0.081 0.000 1.088 35 I CA -0.802 60.526 61.300 0.047 0.000 1.047 35 I CB 2.176 40.211 38.000 0.059 0.000 1.237 35 I HN 0.568 nan 8.210 nan 0.000 0.421 36 D N 3.847 124.280 120.400 0.056 0.000 2.367 36 D HA 0.044 4.684 4.640 0.000 0.000 0.255 36 D C 1.244 177.586 176.300 0.070 0.000 1.300 36 D CA 0.122 54.163 54.000 0.069 0.000 0.959 36 D CB 0.955 41.790 40.800 0.057 0.000 1.064 36 D HN 0.573 nan 8.370 nan 0.000 0.509 37 S N 1.560 117.306 115.700 0.077 0.000 2.481 37 S HA -0.097 4.373 4.470 0.000 0.000 0.231 37 S C 1.685 176.274 174.600 -0.017 0.000 0.996 37 S CA 0.252 58.455 58.200 0.005 0.000 0.942 37 S CB 0.050 63.192 63.200 -0.096 0.000 0.768 37 S HN 0.257 nan 8.310 nan 0.000 0.520 38 S N 0.713 116.413 115.700 0.000 0.000 2.522 38 S HA 0.045 4.515 4.470 0.000 0.000 0.227 38 S C 0.667 175.255 174.600 -0.021 0.000 0.986 38 S CA -0.125 58.062 58.200 -0.022 0.000 0.929 38 S CB -0.521 62.660 63.200 -0.032 0.000 0.769 38 S HN 0.674 nan 8.310 nan 0.000 0.529 39 H N 3.414 122.443 119.070 -0.069 0.000 2.964 39 H HA 0.045 4.601 4.556 0.000 0.000 0.328 39 H C -1.789 173.500 175.328 -0.065 0.000 1.030 39 H CA -1.116 54.878 56.048 -0.089 0.000 1.445 39 H CB 1.191 30.882 29.762 -0.119 0.000 1.449 39 H HN 0.074 nan 8.280 nan 0.000 0.581 40 P HA -0.054 nan 4.420 nan 0.000 0.233 40 P C 0.554 177.956 177.300 0.170 0.000 1.167 40 P CA 0.703 63.846 63.100 0.071 0.000 0.770 40 P CB 0.497 32.202 31.700 0.008 0.000 0.837 41 D N -0.608 120.026 120.400 0.391 0.000 2.358 41 D HA 0.214 4.854 4.640 0.000 0.000 0.224 41 D C 0.114 176.426 176.300 0.020 0.000 1.123 41 D CA 0.101 54.213 54.000 0.187 0.000 0.833 41 D CB -0.176 40.779 40.800 0.257 0.000 0.946 41 D HN 0.123 nan 8.370 nan 0.000 0.505 42 L N 0.139 121.375 121.223 0.023 0.000 2.371 42 L HA 0.488 4.828 4.340 0.000 0.000 0.262 42 L C -0.275 176.573 176.870 -0.037 0.000 1.006 42 L CA -1.021 53.791 54.840 -0.047 0.000 0.818 42 L CB 2.612 44.622 42.059 -0.081 0.000 1.354 42 L HN -0.341 nan 8.230 nan 0.000 0.415 43 K N 1.749 122.112 120.400 -0.062 0.000 2.502 43 K HA 0.579 4.899 4.320 0.000 0.000 0.254 43 K C -1.631 174.901 176.600 -0.113 0.000 0.947 43 K CA -0.493 55.745 56.287 -0.082 0.000 0.834 43 K CB 1.857 34.311 32.500 -0.076 0.000 1.112 43 K HN 0.355 nan 8.250 nan 0.000 0.427 44 V N 3.903 123.732 119.914 -0.141 0.000 2.394 44 V HA 0.295 4.415 4.120 0.000 0.000 0.282 44 V C 0.837 176.773 176.094 -0.263 0.000 1.031 44 V CA -0.219 61.978 62.300 -0.172 0.000 0.881 44 V CB 1.156 32.919 31.823 -0.100 0.000 0.982 44 V HN 0.995 nan 8.190 nan 0.000 0.451 45 A N 3.601 126.191 122.820 -0.384 0.000 2.095 45 A HA 0.689 5.009 4.320 0.000 0.000 0.212 45 A C 1.045 178.421 177.584 -0.347 0.000 1.162 45 A CA 0.946 52.734 52.037 -0.416 0.000 0.753 45 A CB 0.072 18.726 19.000 -0.577 0.000 0.840 45 A HN 1.225 nan 8.150 nan 0.000 0.468 46 G N -3.476 105.133 108.800 -0.318 0.000 2.341 46 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 46 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 46 G C -0.318 174.886 174.900 0.505 0.000 1.274 46 G CA 0.084 45.337 45.100 0.255 0.000 0.853 46 G HN 1.630 nan 8.290 nan 0.000 0.493 47 G N -2.069 107.033 108.800 0.503 0.000 2.359 47 G HA2 0.725 4.685 3.960 0.000 0.000 0.293 47 G HA3 0.725 4.685 3.960 0.000 0.000 0.293 47 G C -0.984 173.610 174.900 -0.510 0.000 1.300 47 G CA 0.911 45.933 45.100 -0.129 0.000 0.888 47 G HN 2.471 nan 8.290 nan 0.000 0.541 48 A N -1.108 121.184 122.820 -0.880 0.000 2.594 48 A HA 0.921 5.241 4.320 0.000 0.000 0.296 48 A C -0.508 176.703 177.584 -0.621 0.000 1.061 48 A CA 0.516 52.093 52.037 -0.766 0.000 0.689 48 A CB 1.418 19.733 19.000 -1.142 0.000 1.280 48 A HN 2.155 nan 8.150 nan 0.000 0.406 49 S N 1.353 116.788 115.700 -0.441 0.000 2.437 49 S HA 0.551 5.021 4.470 0.000 0.000 0.305 49 S C 0.440 174.860 174.600 -0.299 0.000 1.109 49 S CA -0.609 57.377 58.200 -0.356 0.000 1.099 49 S CB 0.363 63.370 63.200 -0.320 0.000 1.004 49 S HN 0.533 nan 8.310 nan 0.000 0.475 50 M N 4.185 123.618 119.600 -0.278 0.000 2.383 50 M HA 0.254 4.734 4.480 0.000 0.000 0.247 50 M C -0.222 175.739 176.300 -0.565 0.000 1.117 50 M CA 0.172 55.305 55.300 -0.278 0.000 0.995 50 M CB -0.318 32.212 32.600 -0.118 0.000 1.480 50 M HN 0.319 nan 8.290 nan 0.000 0.485 51 V N 3.283 122.845 119.914 -0.586 0.000 2.368 51 V HA 0.134 4.255 4.120 0.000 0.000 0.266 51 V C -1.409 174.269 176.094 -0.693 0.000 1.045 51 V CA -0.859 60.888 62.300 -0.921 0.000 0.899 51 V CB 0.895 32.400 31.823 -0.530 0.000 1.006 51 V HN 0.138 nan 8.190 nan 0.000 0.470 52 P HA -0.130 nan 4.420 nan 0.000 0.216 52 P C 1.399 178.550 177.300 -0.248 0.000 1.150 52 P CA 1.423 64.294 63.100 -0.382 0.000 0.837 52 P CB 0.195 31.738 31.700 -0.263 0.000 0.786 53 S N -2.369 113.187 115.700 -0.239 0.000 2.577 53 S HA 0.149 4.619 4.470 0.000 0.000 0.219 53 S C 0.456 174.979 174.600 -0.128 0.000 0.962 53 S CA -0.234 57.886 58.200 -0.134 0.000 0.921 53 S CB -0.514 62.644 63.200 -0.069 0.000 0.789 53 S HN 0.091 nan 8.310 nan 0.000 0.497 54 E N 1.678 121.770 120.200 -0.179 0.000 2.731 54 E HA 0.172 4.522 4.350 0.000 0.000 0.248 54 E C -0.044 176.449 176.600 -0.177 0.000 1.084 54 E CA -0.144 56.168 56.400 -0.146 0.000 0.776 54 E CB 1.266 30.889 29.700 -0.129 0.000 1.404 54 E HN 0.496 nan 8.360 nan 0.000 0.395 55 T N -0.975 113.489 114.554 -0.150 0.000 3.100 55 T HA 0.013 4.363 4.350 0.000 0.000 0.253 55 T C 0.702 175.297 174.700 -0.175 0.000 1.118 55 T CA -0.135 61.867 62.100 -0.163 0.000 1.058 55 T CB 0.002 68.799 68.868 -0.119 0.000 0.953 55 T HN 0.034 nan 8.240 nan 0.000 0.515 56 N N 2.822 121.425 118.700 -0.162 0.000 2.485 56 N HA 0.291 5.031 4.740 0.000 0.000 0.243 56 N C -1.868 173.461 175.510 -0.302 0.000 0.987 56 N CA -2.590 50.351 53.050 -0.182 0.000 0.940 56 N CB 2.037 40.483 38.487 -0.067 0.000 1.122 56 N HN 0.033 nan 8.380 nan 0.000 0.509 57 P HA 0.006 nan 4.420 nan 0.000 0.233 57 P C 0.254 177.218 177.300 -0.560 0.000 1.167 57 P CA 0.647 63.366 63.100 -0.635 0.000 0.770 57 P CB 0.002 31.170 31.700 -0.886 0.000 0.837 58 F N -0.418 119.492 119.950 -0.065 0.000 2.692 58 F HA 0.310 4.837 4.527 0.000 0.000 0.303 58 F C 1.078 176.854 175.800 -0.039 0.000 1.114 58 F CA -0.364 57.605 58.000 -0.051 0.000 1.361 58 F CB -0.550 38.421 39.000 -0.049 0.000 1.063 58 F HN -0.071 nan 8.300 nan 0.000 0.550 59 Q N 1.336 121.161 119.800 0.041 0.000 2.327 59 Q HA 0.283 4.623 4.340 0.000 0.000 0.270 59 Q C -1.540 174.459 176.000 -0.003 0.000 1.022 59 Q CA -0.418 55.400 55.803 0.024 0.000 0.773 59 Q CB 1.299 30.040 28.738 0.005 0.000 1.251 59 Q HN 0.054 nan 8.270 nan 0.000 0.457 60 D N 3.011 123.421 120.400 0.018 0.000 2.460 60 D HA 0.251 4.891 4.640 0.000 0.000 0.232 60 D C -0.393 175.924 176.300 0.028 0.000 1.079 60 D CA -0.255 53.758 54.000 0.021 0.000 0.864 60 D CB 0.658 41.480 40.800 0.036 0.000 1.048 60 D HN 0.567 nan 8.370 nan 0.000 0.523 61 N N 3.005 121.717 118.700 0.020 0.000 2.398 61 N HA -0.072 4.668 4.740 0.000 0.000 0.188 61 N C 0.917 176.450 175.510 0.038 0.000 1.122 61 N CA 0.048 53.112 53.050 0.023 0.000 0.866 61 N CB 0.321 38.814 38.487 0.010 0.000 0.970 61 N HN 0.519 nan 8.380 nan 0.000 0.462 62 N N 0.688 119.422 118.700 0.055 0.000 2.508 62 N HA -0.103 4.638 4.740 0.000 0.000 0.186 62 N C 0.789 176.372 175.510 0.121 0.000 1.034 62 N CA 1.576 54.672 53.050 0.076 0.000 0.885 62 N CB 0.479 39.012 38.487 0.076 0.000 1.135 62 N HN 0.121 nan 8.380 nan 0.000 0.435 63 S N -1.595 114.185 115.700 0.134 0.000 1.613 63 S HA -0.194 4.276 4.470 0.000 0.000 0.248 63 S C 1.201 175.924 174.600 0.204 0.000 0.964 63 S CA 0.829 59.121 58.200 0.153 0.000 1.207 63 S CB -2.324 60.995 63.200 0.199 0.000 1.440 63 S HN 0.603 nan 8.310 nan 0.000 0.529 64 H N 1.949 121.110 119.070 0.152 0.000 2.321 64 H HA 0.059 4.615 4.556 0.000 0.000 0.300 64 H C 2.234 177.632 175.328 0.116 0.000 1.087 64 H CA 2.356 58.509 56.048 0.175 0.000 1.319 64 H CB -0.884 28.950 29.762 0.121 0.000 1.379 64 H HN 0.660 nan 8.280 nan 0.000 0.501 65 G N -0.575 108.339 108.800 0.191 0.000 2.432 65 G HA2 -0.219 3.742 3.960 0.000 0.000 0.219 65 G HA3 -0.219 3.742 3.960 0.000 0.000 0.219 65 G C 1.746 176.648 174.900 0.003 0.000 1.135 65 G CA 1.132 46.287 45.100 0.092 0.000 0.767 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 T N -0.495 114.062 114.554 0.006 0.000 2.857 66 T HA -0.064 4.286 4.350 0.000 0.000 0.266 66 T C 2.006 176.631 174.700 -0.126 0.000 1.048 66 T CA 1.048 63.115 62.100 -0.054 0.000 1.139 66 T CB -0.295 68.552 68.868 -0.036 0.000 0.874 66 T HN 0.374 nan 8.240 nan 0.000 0.455 67 H N 0.886 119.827 119.070 -0.215 0.000 2.299 67 H HA -0.011 4.545 4.556 0.000 0.000 0.302 67 H C 2.290 177.477 175.328 -0.236 0.000 1.078 67 H CA 1.401 57.273 56.048 -0.292 0.000 1.323 67 H CB -0.414 29.083 29.762 -0.442 0.000 1.381 67 H HN 0.125 nan 8.280 nan 0.000 0.498 68 V N 1.568 121.433 119.914 -0.081 0.000 2.282 68 V HA -0.329 3.792 4.120 0.000 0.000 0.249 68 V C 3.078 179.102 176.094 -0.115 0.000 1.057 68 V CA 1.896 64.134 62.300 -0.103 0.000 1.032 68 V CB -1.320 30.422 31.823 -0.136 0.000 0.645 68 V HN 0.590 nan 8.190 nan 0.000 0.447 69 A N 0.400 123.157 122.820 -0.105 0.000 1.908 69 A HA -0.144 4.176 4.320 0.000 0.000 0.218 69 A C 2.425 179.921 177.584 -0.145 0.000 1.181 69 A CA 2.087 54.066 52.037 -0.096 0.000 0.627 69 A CB -1.269 17.687 19.000 -0.073 0.000 0.818 69 A HN 0.567 nan 8.150 nan 0.000 0.445 70 G N -1.476 107.192 108.800 -0.221 0.000 2.432 70 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 70 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 70 G C 1.526 176.284 174.900 -0.237 0.000 1.135 70 G CA 1.596 46.545 45.100 -0.252 0.000 0.767 70 G HN 0.441 nan 8.290 nan 0.000 0.550 71 T N 0.763 115.154 114.554 -0.272 0.000 2.777 71 T HA -0.080 4.270 4.350 0.000 0.000 0.266 71 T C 2.598 177.157 174.700 -0.236 0.000 1.040 71 T CA 1.125 63.043 62.100 -0.302 0.000 1.141 71 T CB -0.173 68.481 68.868 -0.358 0.000 0.868 71 T HN 0.077 nan 8.240 nan 0.000 0.444 72 V N 0.967 120.786 119.914 -0.159 0.000 2.295 72 V HA -0.009 4.111 4.120 0.000 0.000 0.246 72 V C 1.961 178.013 176.094 -0.069 0.000 1.049 72 V CA 1.763 64.009 62.300 -0.090 0.000 1.024 72 V CB -0.567 31.231 31.823 -0.040 0.000 0.648 72 V HN 0.573 nan 8.190 nan 0.000 0.447 73 A N -1.531 121.239 122.820 -0.083 0.000 2.474 73 A HA 0.686 5.007 4.320 0.000 0.000 0.249 73 A C 0.546 178.081 177.584 -0.081 0.000 0.891 73 A CA 0.305 52.304 52.037 -0.063 0.000 1.135 73 A CB -0.328 18.648 19.000 -0.040 0.000 1.191 73 A HN 0.555 nan 8.150 nan 0.000 0.471 74 A N 0.615 123.374 122.820 -0.103 0.000 2.565 74 A HA 0.428 4.748 4.320 0.000 0.000 0.237 74 A C 0.484 178.027 177.584 -0.068 0.000 1.053 74 A CA 0.339 52.319 52.037 -0.095 0.000 0.755 74 A CB -0.242 18.702 19.000 -0.094 0.000 0.980 74 A HN 0.672 nan 8.150 nan 0.000 0.506 75 L N 1.691 122.883 121.223 -0.051 0.000 2.461 75 L HA 0.038 4.378 4.340 0.000 0.000 0.272 75 L C 0.860 177.698 176.870 -0.054 0.000 1.197 75 L CA -0.275 54.535 54.840 -0.050 0.000 0.836 75 L CB 0.163 42.204 42.059 -0.030 0.000 1.105 75 L HN 0.819 nan 8.230 nan 0.000 0.477 76 N N 2.693 121.347 118.700 -0.076 0.000 2.415 76 N HA 0.200 4.940 4.740 0.000 0.000 0.246 76 N C -0.889 174.586 175.510 -0.058 0.000 1.078 76 N CA -0.206 52.794 53.050 -0.083 0.000 0.942 76 N CB 0.012 38.420 38.487 -0.131 0.000 1.140 76 N HN 0.739 nan 8.380 nan 0.000 0.501 77 N N -0.314 118.360 118.700 -0.042 0.000 3.575 77 N HA 0.165 4.905 4.740 0.000 0.000 0.343 77 N C -0.826 174.668 175.510 -0.026 0.000 1.574 77 N CA -0.490 52.542 53.050 -0.030 0.000 0.832 77 N CB -0.229 38.247 38.487 -0.018 0.000 2.151 77 N HN 0.082 nan 8.380 nan 0.000 0.552 78 S N -1.094 114.595 115.700 -0.019 0.000 2.573 78 S HA 0.492 4.963 4.470 0.000 0.000 0.244 78 S C 0.426 175.012 174.600 -0.023 0.000 0.984 78 S CA -0.598 57.589 58.200 -0.022 0.000 1.001 78 S CB -1.517 61.672 63.200 -0.018 0.000 0.788 78 S HN 0.636 nan 8.310 nan 0.000 0.456 79 I N -4.646 115.913 120.570 -0.019 0.000 3.074 79 I HA 0.871 5.041 4.170 0.000 0.000 0.310 79 I C 0.662 176.742 176.117 -0.062 0.000 1.153 79 I CA -0.539 60.748 61.300 -0.022 0.000 0.993 79 I CB 1.225 39.250 38.000 0.042 0.000 1.237 79 I HN 0.294 nan 8.210 nan 0.000 0.443 80 G N 2.330 111.010 108.800 -0.200 0.000 2.583 80 G HA2 -0.155 3.805 3.960 0.000 0.000 0.292 80 G HA3 -0.155 3.805 3.960 0.000 0.000 0.292 80 G C 0.030 174.718 174.900 -0.354 0.000 1.203 80 G CA 1.004 45.793 45.100 -0.519 0.000 0.987 80 G HN 1.808 nan 8.290 nan 0.000 0.554 81 V N -2.286 117.525 119.914 -0.172 0.000 3.229 81 V HA 0.919 5.040 4.120 0.000 0.000 0.310 81 V C -0.016 176.044 176.094 -0.058 0.000 1.206 81 V CA -0.301 61.934 62.300 -0.109 0.000 1.051 81 V CB 1.659 33.437 31.823 -0.076 0.000 1.183 81 V HN 1.735 nan 8.190 nan 0.000 0.466 82 L N 1.087 122.282 121.223 -0.047 0.000 2.385 82 L HA 0.927 5.267 4.340 0.000 0.000 0.273 82 L C 0.309 177.160 176.870 -0.032 0.000 0.990 82 L CA 0.246 55.067 54.840 -0.031 0.000 0.821 82 L CB 1.235 43.296 42.059 0.003 0.000 1.279 82 L HN 1.097 nan 8.230 nan 0.000 0.412 83 G N 2.841 111.614 108.800 -0.045 0.000 2.537 83 G HA2 0.420 4.380 3.960 0.000 0.000 0.273 83 G HA3 0.420 4.380 3.960 0.000 0.000 0.273 83 G C 0.736 175.650 174.900 0.023 0.000 1.189 83 G CA -0.214 44.852 45.100 -0.057 0.000 0.881 83 G HN 0.597 nan 8.290 nan 0.000 0.535 84 V N 0.912 120.823 119.914 -0.005 0.000 2.332 84 V HA -0.030 4.090 4.120 0.000 0.000 0.248 84 V C 1.988 178.197 176.094 0.192 0.000 1.055 84 V CA 2.301 64.648 62.300 0.078 0.000 1.038 84 V CB -0.562 31.263 31.823 0.002 0.000 0.651 84 V HN 0.852 nan 8.190 nan 0.000 0.450 85 A N 0.218 123.087 122.820 0.082 0.000 2.978 85 A HA 0.539 4.859 4.320 0.000 0.000 0.341 85 A C -1.491 176.090 177.584 -0.005 0.000 1.105 85 A CA -0.970 51.108 52.037 0.067 0.000 0.819 85 A CB 0.436 19.470 19.000 0.057 0.000 1.080 85 A HN 0.321 nan 8.150 nan 0.000 0.476 86 P HA -0.041 nan 4.420 nan 0.000 0.230 86 P C 0.829 178.084 177.300 -0.076 0.000 1.158 86 P CA 1.020 64.064 63.100 -0.094 0.000 0.769 86 P CB 0.387 31.987 31.700 -0.167 0.000 0.807 87 S N -0.829 114.835 115.700 -0.059 0.000 2.540 87 S HA 0.335 4.805 4.470 0.000 0.000 0.218 87 S C 1.087 175.682 174.600 -0.008 0.000 0.977 87 S CA -0.359 57.819 58.200 -0.037 0.000 0.918 87 S CB -0.177 63.002 63.200 -0.035 0.000 0.806 87 S HN 0.206 nan 8.310 nan 0.000 0.496 88 A N 1.761 124.583 122.820 0.003 0.000 2.507 88 A HA 0.372 4.692 4.320 0.000 0.000 0.235 88 A C 0.417 178.019 177.584 0.031 0.000 1.070 88 A CA -0.002 52.055 52.037 0.034 0.000 0.768 88 A CB 0.130 19.157 19.000 0.044 0.000 1.011 88 A HN 0.265 nan 8.150 nan 0.000 0.502 89 S N 0.948 116.697 115.700 0.082 0.000 2.416 89 S HA 0.363 4.833 4.470 0.000 0.000 0.287 89 S C -0.378 174.276 174.600 0.090 0.000 1.139 89 S CA -0.249 57.995 58.200 0.075 0.000 1.058 89 S CB 0.110 63.443 63.200 0.220 0.000 0.967 89 S HN 0.558 nan 8.310 nan 0.000 0.495 90 L N 5.190 126.350 121.223 -0.105 0.000 2.275 90 L HA 0.517 4.857 4.340 0.000 0.000 0.288 90 L C -1.514 175.210 176.870 -0.243 0.000 1.046 90 L CA -0.309 54.504 54.840 -0.045 0.000 0.805 90 L CB 0.270 42.295 42.059 -0.057 0.000 1.193 90 L HN 0.524 nan 8.230 nan 0.000 0.426 91 Y N 3.754 124.127 120.300 0.123 0.000 2.341 91 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 91 Y C 0.370 176.313 175.900 0.072 0.000 0.965 91 Y CA -0.885 57.310 58.100 0.157 0.000 1.108 91 Y CB 1.777 40.398 38.460 0.268 0.000 1.180 91 Y HN 0.697 nan 8.280 nan 0.000 0.458 92 A N 3.629 126.529 122.820 0.133 0.000 2.376 92 A HA 0.540 4.860 4.320 0.000 0.000 0.298 92 A C -0.744 176.726 177.584 -0.190 0.000 1.271 92 A CA -0.414 51.618 52.037 -0.008 0.000 0.926 92 A CB -0.427 18.565 19.000 -0.015 0.000 1.141 92 A HN 0.545 nan 8.150 nan 0.000 0.539 93 V N 4.560 124.385 119.914 -0.149 0.000 2.257 93 V HA 0.194 4.314 4.120 0.000 0.000 0.269 93 V C 0.397 176.385 176.094 -0.177 0.000 1.040 93 V CA -0.488 61.652 62.300 -0.268 0.000 0.813 93 V CB 0.717 32.452 31.823 -0.147 0.000 1.065 93 V HN 0.868 nan 8.190 nan 0.000 0.457 94 K N 3.668 123.925 120.400 -0.239 0.000 2.285 94 K HA 0.385 4.705 4.320 0.000 0.000 0.286 94 K C 0.547 177.077 176.600 -0.117 0.000 1.072 94 K CA -0.177 56.014 56.287 -0.159 0.000 0.913 94 K CB 1.185 33.558 32.500 -0.211 0.000 1.067 94 K HN 0.561 nan 8.250 nan 0.000 0.479 95 V N 2.624 122.529 119.914 -0.016 0.000 3.398 95 V HA 0.320 4.440 4.120 0.000 0.000 0.298 95 V C -0.309 175.911 176.094 0.211 0.000 1.496 95 V CA -0.428 61.924 62.300 0.088 0.000 1.044 95 V CB -0.171 31.724 31.823 0.119 0.000 0.880 95 V HN 0.493 nan 8.190 nan 0.000 0.443 96 L N 1.546 122.842 121.223 0.122 0.000 2.346 96 L HA 0.909 5.250 4.340 0.000 0.000 0.274 96 L C 0.842 177.774 176.870 0.105 0.000 1.007 96 L CA -0.306 54.622 54.840 0.147 0.000 0.818 96 L CB 1.618 43.715 42.059 0.063 0.000 1.284 96 L HN 0.224 nan 8.230 nan 0.000 0.424 97 G N 0.377 109.268 108.800 0.152 0.000 2.543 97 G HA2 0.426 4.386 3.960 0.000 0.000 0.290 97 G HA3 0.426 4.386 3.960 0.000 0.000 0.290 97 G C 0.965 175.896 174.900 0.051 0.000 1.310 97 G CA 0.113 45.262 45.100 0.082 0.000 1.025 97 G HN 0.798 nan 8.290 nan 0.000 0.502 98 A N -0.031 122.809 122.820 0.033 0.000 1.958 98 A HA -0.180 4.140 4.320 0.000 0.000 0.221 98 A C 1.886 179.485 177.584 0.025 0.000 1.178 98 A CA 2.560 54.613 52.037 0.027 0.000 0.642 98 A CB -0.570 18.442 19.000 0.020 0.000 0.816 98 A HN 0.679 nan 8.150 nan 0.000 0.453 99 D N -2.495 117.922 120.400 0.029 0.000 2.349 99 D HA 0.289 4.929 4.640 0.000 0.000 0.224 99 D C 1.148 177.444 176.300 -0.007 0.000 1.029 99 D CA 0.997 55.005 54.000 0.012 0.000 0.879 99 D CB -0.613 40.197 40.800 0.016 0.000 0.906 99 D HN 0.933 nan 8.370 nan 0.000 0.528 100 G N -0.903 107.895 108.800 -0.004 0.000 2.157 100 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 100 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 100 G C 0.173 175.046 174.900 -0.046 0.000 0.982 100 G CA 0.288 45.357 45.100 -0.052 0.000 0.650 100 G HN 0.696 nan 8.290 nan 0.000 0.527 101 S N -0.643 115.060 115.700 0.005 0.000 2.568 101 S HA 0.876 5.346 4.470 0.000 0.000 0.302 101 S C 0.151 174.784 174.600 0.056 0.000 1.082 101 S CA 0.674 58.872 58.200 -0.002 0.000 1.009 101 S CB 1.845 65.034 63.200 -0.019 0.000 1.069 101 S HN 1.744 nan 8.310 nan 0.000 0.500 102 G N 2.164 110.948 108.800 -0.028 0.000 2.696 102 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 102 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 102 G C -1.556 173.096 174.900 -0.412 0.000 1.398 102 G CA -0.579 44.470 45.100 -0.085 0.000 0.920 102 G HN 0.599 nan 8.290 nan 0.000 0.492 103 Q N -0.057 119.094 119.800 -1.082 0.000 2.354 103 Q HA 0.170 4.511 4.340 0.000 0.000 0.244 103 Q C 0.676 176.487 176.000 -0.316 0.000 0.969 103 Q CA -0.402 54.930 55.803 -0.785 0.000 0.885 103 Q CB 0.987 28.977 28.738 -1.247 0.000 1.241 103 Q HN 0.626 nan 8.270 nan 0.000 0.461 104 Y N 0.704 120.841 120.300 -0.272 0.000 2.151 104 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 104 Y C 2.491 178.362 175.900 -0.047 0.000 1.166 104 Y CA 1.895 59.926 58.100 -0.114 0.000 1.163 104 Y CB -0.518 37.894 38.460 -0.079 0.000 0.974 104 Y HN 0.674 nan 8.280 nan 0.000 0.511 105 S N -1.432 114.318 115.700 0.084 0.000 2.402 105 S HA -0.183 4.288 4.470 0.000 0.000 0.229 105 S C 1.735 176.502 174.600 0.278 0.000 1.021 105 S CA 1.019 59.309 58.200 0.151 0.000 0.974 105 S CB -0.850 62.442 63.200 0.152 0.000 0.800 105 S HN 0.454 nan 8.310 nan 0.000 0.484 106 W N 1.477 122.803 121.300 0.045 0.000 2.355 106 W HA 0.162 4.822 4.660 0.000 0.000 0.309 106 W C 2.037 178.560 176.519 0.006 0.000 1.206 106 W CA -0.690 56.664 57.345 0.015 0.000 1.284 106 W CB -1.490 27.971 29.460 0.001 0.000 1.145 106 W HN 0.286 nan 8.180 nan 0.000 0.502 107 I N 0.247 120.942 120.570 0.208 0.000 2.179 107 I HA -0.277 3.894 4.170 0.000 0.000 0.242 107 I C 2.374 178.553 176.117 0.102 0.000 1.088 107 I CA 1.338 62.697 61.300 0.099 0.000 1.357 107 I CB -1.240 36.747 38.000 -0.021 0.000 1.051 107 I HN -0.133 nan 8.210 nan 0.000 0.409 108 I N 0.343 120.979 120.570 0.110 0.000 2.226 108 I HA -0.309 3.861 4.170 0.000 0.000 0.245 108 I C 2.080 178.268 176.117 0.118 0.000 1.100 108 I CA 1.180 62.542 61.300 0.104 0.000 1.374 108 I CB -0.511 37.551 38.000 0.104 0.000 1.057 108 I HN 0.277 nan 8.210 nan 0.000 0.413 109 N N 1.074 119.858 118.700 0.141 0.000 2.223 109 N HA -0.120 4.620 4.740 0.000 0.000 0.185 109 N C 1.868 177.471 175.510 0.156 0.000 1.016 109 N CA 1.534 54.668 53.050 0.139 0.000 0.863 109 N CB -0.638 37.929 38.487 0.134 0.000 0.983 109 N HN 0.439 nan 8.380 nan 0.000 0.429 110 G N 0.793 109.674 108.800 0.134 0.000 2.403 110 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 110 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 110 G C 1.665 176.682 174.900 0.195 0.000 1.154 110 G CA 0.202 45.383 45.100 0.135 0.000 0.784 110 G HN 0.248 nan 8.290 nan 0.000 0.538 111 I N 0.656 121.313 120.570 0.144 0.000 2.179 111 I HA -0.130 4.040 4.170 0.000 0.000 0.242 111 I C 2.722 178.913 176.117 0.124 0.000 1.088 111 I CA 0.999 62.374 61.300 0.125 0.000 1.357 111 I CB -0.122 37.930 38.000 0.087 0.000 1.051 111 I HN 0.096 nan 8.210 nan 0.000 0.409 112 E N -0.012 120.261 120.200 0.122 0.000 2.085 112 E HA -0.291 4.059 4.350 0.000 0.000 0.194 112 E C 1.839 178.509 176.600 0.117 0.000 0.994 112 E CA 1.598 58.056 56.400 0.097 0.000 0.801 112 E CB -0.445 29.309 29.700 0.090 0.000 0.743 112 E HN 0.648 nan 8.360 nan 0.000 0.453 113 W N 1.587 122.888 121.300 0.001 0.000 2.358 113 W HA -0.164 4.496 4.660 0.000 0.000 0.303 113 W C 2.436 178.938 176.519 -0.028 0.000 1.208 113 W CA 2.296 59.635 57.345 -0.009 0.000 1.274 113 W CB -0.200 29.257 29.460 -0.004 0.000 1.138 113 W HN 0.060 nan 8.180 nan 0.000 0.515 114 A N 0.456 123.464 122.820 0.314 0.000 1.902 114 A HA -0.194 4.126 4.320 0.000 0.000 0.217 114 A C 1.947 179.471 177.584 -0.101 0.000 1.181 114 A CA 2.038 54.154 52.037 0.132 0.000 0.623 114 A CB -1.015 18.106 19.000 0.202 0.000 0.818 114 A HN 0.408 nan 8.150 nan 0.000 0.443 115 I N -0.260 120.277 120.570 -0.056 0.000 2.226 115 I HA -0.256 3.914 4.170 0.000 0.000 0.245 115 I C 2.869 178.888 176.117 -0.164 0.000 1.100 115 I CA 1.145 62.394 61.300 -0.084 0.000 1.374 115 I CB -0.295 37.682 38.000 -0.039 0.000 1.057 115 I HN 0.333 nan 8.210 nan 0.000 0.413 116 A N 0.223 122.913 122.820 -0.217 0.000 2.066 116 A HA -0.092 4.228 4.320 0.000 0.000 0.218 116 A C 1.756 179.107 177.584 -0.389 0.000 1.157 116 A CA 1.232 53.113 52.037 -0.259 0.000 0.670 116 A CB -0.473 18.381 19.000 -0.245 0.000 0.804 116 A HN 0.455 nan 8.150 nan 0.000 0.453 117 N N 0.644 118.985 118.700 -0.597 0.000 2.251 117 N HA 0.002 4.742 4.740 0.000 0.000 0.217 117 N C -0.675 174.561 175.510 -0.456 0.000 1.124 117 N CA 0.027 52.665 53.050 -0.687 0.000 0.843 117 N CB 0.104 37.769 38.487 -1.371 0.000 1.024 117 N HN 0.371 nan 8.380 nan 0.000 0.501 118 N N 0.782 119.301 118.700 -0.300 0.000 2.754 118 N HA -0.148 4.592 4.740 0.000 0.000 0.248 118 N C -0.395 175.007 175.510 -0.180 0.000 1.093 118 N CA 0.701 53.636 53.050 -0.192 0.000 0.699 118 N CB -1.115 37.283 38.487 -0.147 0.000 1.016 118 N HN 0.324 nan 8.380 nan 0.000 0.552 119 M N 0.595 120.080 119.600 -0.192 0.000 2.245 119 M HA 0.046 4.526 4.480 0.000 0.000 0.344 119 M C 1.494 177.767 176.300 -0.044 0.000 1.170 119 M CA 0.528 55.753 55.300 -0.126 0.000 1.135 119 M CB 0.309 32.872 32.600 -0.062 0.000 1.574 119 M HN 0.009 nan 8.290 nan 0.000 0.452 120 D N 1.362 121.759 120.400 -0.005 0.000 2.271 120 D HA 0.100 4.740 4.640 0.000 0.000 0.206 120 D C 0.070 176.395 176.300 0.043 0.000 0.967 120 D CA 0.917 54.931 54.000 0.023 0.000 0.867 120 D CB 0.715 41.539 40.800 0.039 0.000 0.960 120 D HN 0.295 nan 8.370 nan 0.000 0.509 121 V N 1.287 121.234 119.914 0.055 0.000 2.808 121 V HA 0.382 4.502 4.120 0.000 0.000 0.308 121 V C -0.438 175.703 176.094 0.079 0.000 1.099 121 V CA -0.767 61.573 62.300 0.068 0.000 0.920 121 V CB 2.998 34.866 31.823 0.075 0.000 1.014 121 V HN -0.138 nan 8.190 nan 0.000 0.425 122 I N 3.172 123.788 120.570 0.077 0.000 2.433 122 I HA 0.449 4.620 4.170 0.000 0.000 0.292 122 I C -0.406 175.761 176.117 0.083 0.000 1.001 122 I CA -0.406 60.947 61.300 0.088 0.000 1.119 122 I CB 1.957 40.008 38.000 0.085 0.000 1.289 122 I HN 0.705 nan 8.210 nan 0.000 0.438 123 N N 6.621 125.373 118.700 0.087 0.000 2.392 123 N HA 0.537 5.278 4.740 0.000 0.000 0.283 123 N C -1.201 174.360 175.510 0.084 0.000 1.003 123 N CA -0.445 52.653 53.050 0.079 0.000 0.892 123 N CB 1.222 39.751 38.487 0.070 0.000 1.193 123 N HN 0.501 nan 8.380 nan 0.000 0.487 124 M N 2.417 122.067 119.600 0.083 0.000 2.065 124 M HA 0.212 4.692 4.480 0.000 0.000 0.308 124 M C -0.555 175.803 176.300 0.096 0.000 0.939 124 M CA -0.377 54.974 55.300 0.085 0.000 0.890 124 M CB 1.219 33.862 32.600 0.071 0.000 1.383 124 M HN 0.438 nan 8.290 nan 0.000 0.381 125 S N 4.372 120.155 115.700 0.138 0.000 4.183 125 S HA 0.416 4.886 4.470 0.000 0.000 0.195 125 S C -0.576 174.131 174.600 0.178 0.000 1.421 125 S CA -0.407 57.904 58.200 0.184 0.000 0.920 125 S CB -0.897 62.447 63.200 0.239 0.000 1.525 125 S HN 0.526 nan 8.310 nan 0.000 0.447 126 L N -1.924 119.345 121.223 0.077 0.000 2.838 126 L HA 1.069 5.409 4.340 0.000 0.000 0.266 126 L C -0.377 176.488 176.870 -0.009 0.000 1.040 126 L CA -0.809 54.037 54.840 0.010 0.000 0.906 126 L CB 0.815 42.872 42.059 -0.003 0.000 1.501 126 L HN 0.188 nan 8.230 nan 0.000 0.407 127 G N -1.923 106.854 108.800 -0.038 0.000 2.356 127 G HA2 0.735 4.695 3.960 0.000 0.000 0.294 127 G HA3 0.735 4.695 3.960 0.000 0.000 0.294 127 G C -1.368 173.519 174.900 -0.023 0.000 1.423 127 G CA 0.025 45.106 45.100 -0.031 0.000 0.806 127 G HN 1.373 nan 8.290 nan 0.000 0.527 128 G N -1.202 107.617 108.800 0.032 0.000 2.684 128 G HA2 0.745 4.705 3.960 0.000 0.000 0.290 128 G HA3 0.745 4.705 3.960 0.000 0.000 0.290 128 G C -2.112 172.892 174.900 0.172 0.000 1.425 128 G CA -0.541 44.612 45.100 0.088 0.000 0.822 128 G HN 0.461 nan 8.290 nan 0.000 0.482 129 P HA 0.090 nan 4.420 nan 0.000 0.229 129 P C 0.483 177.951 177.300 0.280 0.000 1.160 129 P CA 0.493 63.695 63.100 0.170 0.000 0.777 129 P CB 0.421 32.174 31.700 0.087 0.000 0.814 130 S N -0.671 115.149 115.700 0.200 0.000 2.532 130 S HA 0.657 5.127 4.470 0.000 0.000 0.301 130 S C 0.488 174.905 174.600 -0.305 0.000 1.083 130 S CA -0.613 57.565 58.200 -0.037 0.000 1.025 130 S CB 2.048 65.200 63.200 -0.080 0.000 1.056 130 S HN 0.117 nan 8.310 nan 0.000 0.494 131 G N 0.839 109.036 108.800 -1.005 0.000 2.642 131 G HA2 0.713 4.674 3.960 0.000 0.000 0.291 131 G HA3 0.713 4.674 3.960 0.000 0.000 0.291 131 G C -0.598 174.205 174.900 -0.161 0.000 1.345 131 G CA -0.601 44.076 45.100 -0.704 0.000 1.043 131 G HN 0.973 nan 8.290 nan 0.000 0.528 132 S N -2.618 113.130 115.700 0.080 0.000 2.579 132 S HA 0.602 5.072 4.470 0.000 0.000 0.272 132 S C 0.926 175.557 174.600 0.051 0.000 1.141 132 S CA 0.348 58.554 58.200 0.010 0.000 0.843 132 S CB 1.466 64.649 63.200 -0.027 0.000 1.122 132 S HN 1.491 nan 8.310 nan 0.000 0.468 133 A N 1.651 124.470 122.820 -0.002 0.000 1.940 133 A HA 0.204 4.524 4.320 0.000 0.000 0.219 133 A C 2.234 179.801 177.584 -0.029 0.000 1.176 133 A CA 2.051 54.077 52.037 -0.019 0.000 0.631 133 A CB -1.486 17.501 19.000 -0.021 0.000 0.814 133 A HN 1.562 nan 8.150 nan 0.000 0.446 134 A N -0.891 121.931 122.820 0.003 0.000 1.968 134 A HA 0.121 4.442 4.320 0.000 0.000 0.217 134 A C 2.075 179.675 177.584 0.027 0.000 1.169 134 A CA 1.451 53.496 52.037 0.014 0.000 0.638 134 A CB -0.478 18.541 19.000 0.033 0.000 0.812 134 A HN 0.614 nan 8.150 nan 0.000 0.446 135 L N 0.178 121.453 121.223 0.087 0.000 2.027 135 L HA -0.105 4.235 4.340 0.000 0.000 0.206 135 L C 2.270 179.093 176.870 -0.077 0.000 1.074 135 L CA 2.600 57.503 54.840 0.106 0.000 0.745 135 L CB -0.553 41.674 42.059 0.279 0.000 0.898 135 L HN 0.434 nan 8.230 nan 0.000 0.433 136 K N -0.669 119.545 120.400 -0.311 0.000 2.063 136 K HA -0.191 4.129 4.320 0.000 0.000 0.208 136 K C 1.970 178.354 176.600 -0.360 0.000 1.048 136 K CA 1.442 57.235 56.287 -0.823 0.000 0.928 136 K CB -0.267 31.705 32.500 -0.881 0.000 0.713 136 K HN 0.459 nan 8.250 nan 0.000 0.442 137 A N 0.917 123.626 122.820 -0.185 0.000 1.933 137 A HA -0.096 4.224 4.320 0.000 0.000 0.218 137 A C 2.295 179.837 177.584 -0.070 0.000 1.175 137 A CA 1.822 53.797 52.037 -0.103 0.000 0.628 137 A CB -0.718 18.249 19.000 -0.056 0.000 0.814 137 A HN 0.497 nan 8.150 nan 0.000 0.444 138 A N -0.021 122.770 122.820 -0.048 0.000 1.873 138 A HA -0.007 4.313 4.320 0.000 0.000 0.215 138 A C 2.337 179.914 177.584 -0.011 0.000 1.186 138 A CA 2.256 54.288 52.037 -0.009 0.000 0.616 138 A CB -1.242 17.773 19.000 0.024 0.000 0.823 138 A HN 1.128 nan 8.150 nan 0.000 0.442 139 V N -1.883 118.013 119.914 -0.029 0.000 2.453 139 V HA -0.161 3.960 4.120 0.000 0.000 0.247 139 V C 1.718 177.799 176.094 -0.021 0.000 1.048 139 V CA 2.279 64.578 62.300 -0.001 0.000 1.049 139 V CB -0.968 30.882 31.823 0.045 0.000 0.672 139 V HN 0.357 nan 8.190 nan 0.000 0.457 140 D N 0.766 121.126 120.400 -0.067 0.000 2.144 140 D HA -0.138 4.502 4.640 0.000 0.000 0.199 140 D C 2.105 178.390 176.300 -0.025 0.000 0.984 140 D CA 1.888 55.859 54.000 -0.049 0.000 0.834 140 D CB -0.231 40.525 40.800 -0.074 0.000 0.955 140 D HN 0.595 nan 8.370 nan 0.000 0.465 141 K N 0.608 120.993 120.400 -0.025 0.000 2.057 141 K HA -0.055 4.265 4.320 0.000 0.000 0.206 141 K C 1.981 178.577 176.600 -0.006 0.000 1.050 141 K CA 1.111 57.389 56.287 -0.015 0.000 0.935 141 K CB 0.013 32.506 32.500 -0.012 0.000 0.715 141 K HN 0.015 nan 8.250 nan 0.000 0.439 142 A N 0.719 123.539 122.820 0.001 0.000 1.902 142 A HA -0.105 4.216 4.320 0.000 0.000 0.217 142 A C 2.217 179.807 177.584 0.009 0.000 1.181 142 A CA 1.603 53.645 52.037 0.009 0.000 0.623 142 A CB -0.609 18.405 19.000 0.025 0.000 0.818 142 A HN 0.172 nan 8.150 nan 0.000 0.443 143 V N -0.137 119.783 119.914 0.011 0.000 2.358 143 V HA -0.227 3.893 4.120 0.000 0.000 0.246 143 V C 3.049 179.147 176.094 0.007 0.000 1.047 143 V CA 1.839 64.147 62.300 0.013 0.000 1.035 143 V CB -1.245 30.588 31.823 0.017 0.000 0.658 143 V HN 0.608 nan 8.190 nan 0.000 0.452 144 A N -0.434 122.386 122.820 0.000 0.000 1.978 144 A HA -0.207 4.113 4.320 0.000 0.000 0.220 144 A C 2.348 179.930 177.584 -0.003 0.000 1.170 144 A CA 2.214 54.250 52.037 -0.002 0.000 0.636 144 A CB -0.554 18.442 19.000 -0.007 0.000 0.810 144 A HN 0.519 nan 8.150 nan 0.000 0.448 145 S N -1.959 113.739 115.700 -0.004 0.000 2.562 145 S HA 0.342 4.812 4.470 0.000 0.000 0.221 145 S C 1.381 175.979 174.600 -0.003 0.000 0.975 145 S CA 0.908 59.103 58.200 -0.008 0.000 0.918 145 S CB 0.117 63.308 63.200 -0.016 0.000 0.772 145 S HN 1.599 nan 8.310 nan 0.000 0.531 146 G N 0.620 109.423 108.800 0.005 0.000 2.184 146 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 146 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 146 G C 0.034 174.945 174.900 0.020 0.000 0.995 146 G CA -0.189 44.919 45.100 0.013 0.000 0.651 146 G HN 0.367 nan 8.290 nan 0.000 0.511 147 V N 1.419 121.343 119.914 0.017 0.000 2.546 147 V HA 0.494 4.615 4.120 0.000 0.000 0.284 147 V C 1.127 177.242 176.094 0.036 0.000 1.050 147 V CA -0.672 61.643 62.300 0.025 0.000 0.981 147 V CB 1.792 33.628 31.823 0.022 0.000 0.990 147 V HN 0.220 nan 8.190 nan 0.000 0.474 148 V N 5.893 125.834 119.914 0.045 0.000 2.470 148 V HA 0.198 4.318 4.120 0.000 0.000 0.276 148 V C 0.112 176.238 176.094 0.054 0.000 1.040 148 V CA -0.056 62.274 62.300 0.051 0.000 1.008 148 V CB 1.272 33.131 31.823 0.059 0.000 0.990 148 V HN 0.622 nan 8.190 nan 0.000 0.477 149 V N 6.376 126.322 119.914 0.054 0.000 2.417 149 V HA 0.530 4.650 4.120 0.000 0.000 0.291 149 V C -0.187 175.945 176.094 0.063 0.000 1.024 149 V CA -0.484 61.852 62.300 0.061 0.000 0.861 149 V CB 1.876 33.738 31.823 0.064 0.000 0.985 149 V HN 0.594 nan 8.190 nan 0.000 0.436 150 V N 3.560 123.513 119.914 0.066 0.000 2.656 150 V HA 0.957 5.077 4.120 0.000 0.000 0.307 150 V C 0.093 176.227 176.094 0.065 0.000 1.051 150 V CA -0.401 61.937 62.300 0.062 0.000 0.893 150 V CB 1.788 33.649 31.823 0.064 0.000 0.999 150 V HN 1.045 nan 8.190 nan 0.000 0.426 151 A N 2.793 125.648 122.820 0.057 0.000 2.515 151 A HA 0.961 5.281 4.320 0.000 0.000 0.296 151 A C -0.154 177.459 177.584 0.048 0.000 1.094 151 A CA -0.314 51.757 52.037 0.056 0.000 0.718 151 A CB 1.604 20.633 19.000 0.049 0.000 1.307 151 A HN 1.546 nan 8.150 nan 0.000 0.408 152 A N 0.223 123.077 122.820 0.056 0.000 2.511 152 A HA 0.500 4.820 4.320 0.000 0.000 0.242 152 A C 1.350 178.945 177.584 0.017 0.000 1.069 152 A CA 0.440 52.510 52.037 0.056 0.000 0.763 152 A CB -0.111 18.936 19.000 0.078 0.000 1.001 152 A HN 2.159 nan 8.150 nan 0.000 0.498 153 A N 2.088 124.912 122.820 0.006 0.000 2.015 153 A HA 0.452 4.772 4.320 0.000 0.000 0.219 153 A C 1.466 179.021 177.584 -0.049 0.000 1.163 153 A CA 1.611 53.621 52.037 -0.044 0.000 0.646 153 A CB -0.834 18.131 19.000 -0.059 0.000 0.806 153 A HN 2.838 nan 8.150 nan 0.000 0.448 154 G N -1.639 107.162 108.800 0.002 0.000 2.459 154 G HA2 0.040 4.000 3.960 0.000 0.000 0.685 154 G HA3 0.040 4.000 3.960 0.000 0.000 0.685 154 G C -0.816 174.125 174.900 0.068 0.000 1.303 154 G CA -0.257 44.849 45.100 0.009 0.000 0.907 154 G HN 0.205 nan 8.290 nan 0.000 0.632 155 N N 0.442 119.187 118.700 0.074 0.000 2.458 155 N HA 0.195 4.935 4.740 0.000 0.000 0.274 155 N C 0.821 176.404 175.510 0.120 0.000 1.242 155 N CA -0.244 52.905 53.050 0.166 0.000 0.904 155 N CB 1.040 39.546 38.487 0.033 0.000 1.206 155 N HN 0.552 nan 8.380 nan 0.000 0.510 156 E N 0.094 120.334 120.200 0.068 0.000 2.489 156 E HA 0.129 4.479 4.350 0.000 0.000 0.193 156 E C 1.398 178.029 176.600 0.052 0.000 1.057 156 E CA -0.060 56.366 56.400 0.043 0.000 0.866 156 E CB 0.152 29.858 29.700 0.009 0.000 0.916 156 E HN 0.439 nan 8.360 nan 0.000 0.500 157 G N 1.677 110.517 108.800 0.066 0.000 2.566 157 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 157 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 157 G C 0.324 175.252 174.900 0.046 0.000 1.225 157 G CA 0.563 45.696 45.100 0.055 0.000 0.966 157 G HN 0.370 nan 8.290 nan 0.000 0.560 158 T N -3.242 111.361 114.554 0.082 0.000 2.943 158 T HA 0.686 5.036 4.350 0.000 0.000 0.284 158 T C 0.182 174.942 174.700 0.101 0.000 1.015 158 T CA 0.578 62.754 62.100 0.127 0.000 1.042 158 T CB 2.041 71.041 68.868 0.220 0.000 1.055 158 T HN 1.890 nan 8.240 nan 0.000 0.500 159 S N 0.966 116.735 115.700 0.115 0.000 2.486 159 S HA 0.550 5.020 4.470 0.000 0.000 0.144 159 S C 0.899 175.553 174.600 0.090 0.000 1.542 159 S CA 0.286 58.535 58.200 0.083 0.000 1.262 159 S CB -0.948 62.288 63.200 0.058 0.000 1.462 159 S HN 1.781 nan 8.310 nan 0.000 0.381 160 G N 2.913 111.767 108.800 0.089 0.000 2.602 160 G HA2 -0.355 3.605 3.960 0.000 0.000 0.310 160 G HA3 -0.355 3.605 3.960 0.000 0.000 0.310 160 G C 0.931 175.858 174.900 0.045 0.000 1.183 160 G CA 0.918 46.054 45.100 0.060 0.000 0.979 160 G HN 1.768 nan 8.290 nan 0.000 0.545 161 S N -0.282 115.419 115.700 0.002 0.000 2.554 161 S HA 0.589 5.059 4.470 0.000 0.000 0.226 161 S C 0.738 175.398 174.600 0.100 0.000 0.980 161 S CA 0.963 59.112 58.200 -0.084 0.000 0.939 161 S CB 0.392 63.508 63.200 -0.140 0.000 0.832 161 S HN 1.064 nan 8.310 nan 0.000 0.486 162 S N 2.367 118.156 115.700 0.149 0.000 2.584 162 S HA 0.455 4.925 4.470 0.000 0.000 0.273 162 S C 0.161 174.864 174.600 0.172 0.000 1.311 162 S CA -0.507 57.776 58.200 0.139 0.000 1.034 162 S CB 1.387 64.630 63.200 0.071 0.000 0.939 162 S HN 0.504 nan 8.310 nan 0.000 0.513 163 S N 1.278 117.017 115.700 0.065 0.000 2.549 163 S HA 0.196 4.667 4.470 0.000 0.000 0.283 163 S C 1.026 175.565 174.600 -0.102 0.000 1.320 163 S CA -0.108 58.030 58.200 -0.105 0.000 1.058 163 S CB 0.161 63.284 63.200 -0.128 0.000 0.882 163 S HN 0.861 nan 8.310 nan 0.000 0.498 164 T N 1.366 115.824 114.554 -0.161 0.000 3.132 164 T HA 0.267 4.617 4.350 0.000 0.000 0.274 164 T C 0.078 174.691 174.700 -0.145 0.000 1.011 164 T CA -0.357 61.677 62.100 -0.110 0.000 0.899 164 T CB -0.267 68.561 68.868 -0.066 0.000 1.089 164 T HN 0.346 nan 8.240 nan 0.000 0.543 165 V N 2.429 122.217 119.914 -0.211 0.000 2.585 165 V HA 0.516 4.636 4.120 0.000 0.000 0.296 165 V C 1.390 177.313 176.094 -0.285 0.000 1.035 165 V CA -0.027 62.133 62.300 -0.232 0.000 1.084 165 V CB 0.376 32.038 31.823 -0.268 0.000 0.953 165 V HN 0.634 nan 8.190 nan 0.000 0.483 166 G N 3.427 112.091 108.800 -0.228 0.000 2.535 166 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 166 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 166 G C -1.171 173.498 174.900 -0.385 0.000 1.237 166 G CA -0.498 44.462 45.100 -0.233 0.000 0.986 166 G HN 0.534 nan 8.290 nan 0.000 0.494 167 Y N -0.231 119.972 120.300 -0.161 0.000 2.352 167 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 167 Y C -1.107 174.715 175.900 -0.130 0.000 1.166 167 Y CA -1.923 56.030 58.100 -0.246 0.000 1.182 167 Y CB 2.329 40.627 38.460 -0.270 0.000 1.216 167 Y HN 0.316 nan 8.280 nan 0.000 0.474 168 P HA 0.046 nan 4.420 nan 0.000 0.255 168 P C 1.159 178.472 177.300 0.021 0.000 1.248 168 P CA 0.662 63.851 63.100 0.147 0.000 0.807 168 P CB 0.223 32.092 31.700 0.282 0.000 1.150 169 G N 1.358 110.115 108.800 -0.073 0.000 2.432 169 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 169 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 169 G C 1.632 176.433 174.900 -0.165 0.000 1.135 169 G CA 0.516 45.568 45.100 -0.080 0.000 0.767 169 G HN 0.303 nan 8.290 nan 0.000 0.550 170 K N -0.686 119.472 120.400 -0.402 0.000 2.283 170 K HA -0.007 4.313 4.320 0.000 0.000 0.202 170 K C -0.070 176.353 176.600 -0.294 0.000 1.048 170 K CA -0.145 55.837 56.287 -0.508 0.000 0.948 170 K CB -0.147 31.707 32.500 -1.078 0.000 0.742 170 K HN 0.296 nan 8.250 nan 0.000 0.458 171 Y N 1.202 121.490 120.300 -0.020 0.000 2.526 171 Y HA 0.045 4.596 4.550 0.000 0.000 0.330 171 Y C -1.603 174.309 175.900 0.020 0.000 1.156 171 Y CA -2.381 55.753 58.100 0.058 0.000 1.419 171 Y CB 0.277 38.802 38.460 0.109 0.000 1.250 171 Y HN 0.080 nan 8.280 nan 0.000 0.540 172 P HA -0.201 nan 4.420 nan 0.000 0.217 172 P C 1.361 178.714 177.300 0.089 0.000 1.148 172 P CA 2.214 65.375 63.100 0.102 0.000 0.828 172 P CB 0.162 31.913 31.700 0.085 0.000 0.783 173 S N -2.138 113.626 115.700 0.106 0.000 2.515 173 S HA 0.010 4.480 4.470 0.000 0.000 0.231 173 S C 0.795 175.441 174.600 0.076 0.000 0.987 173 S CA 0.211 58.453 58.200 0.069 0.000 0.936 173 S CB -0.919 62.307 63.200 0.044 0.000 0.766 173 S HN -0.115 nan 8.310 nan 0.000 0.528 174 V N 2.214 122.191 119.914 0.105 0.000 2.472 174 V HA 0.417 4.537 4.120 0.000 0.000 0.290 174 V C -0.014 176.115 176.094 0.058 0.000 1.037 174 V CA -0.960 61.395 62.300 0.092 0.000 0.908 174 V CB 1.439 33.342 31.823 0.133 0.000 0.985 174 V HN 0.377 nan 8.190 nan 0.000 0.454 175 I N 4.247 124.846 120.570 0.047 0.000 2.363 175 I HA 0.378 4.548 4.170 0.000 0.000 0.292 175 I C 0.761 176.893 176.117 0.024 0.000 1.075 175 I CA 0.255 61.575 61.300 0.033 0.000 1.333 175 I CB 0.900 38.922 38.000 0.036 0.000 1.415 175 I HN 0.709 nan 8.210 nan 0.000 0.502 176 A N 7.202 130.024 122.820 0.002 0.000 2.289 176 A HA 0.646 4.966 4.320 0.000 0.000 0.298 176 A C -0.362 177.217 177.584 -0.009 0.000 1.208 176 A CA -0.392 51.635 52.037 -0.017 0.000 0.845 176 A CB 0.578 19.540 19.000 -0.065 0.000 1.125 176 A HN 0.483 nan 8.150 nan 0.000 0.517 177 V N 2.909 122.827 119.914 0.007 0.000 2.448 177 V HA 0.655 4.775 4.120 0.000 0.000 0.295 177 V C 0.889 176.995 176.094 0.020 0.000 1.025 177 V CA -0.089 62.224 62.300 0.022 0.000 0.859 177 V CB 1.406 33.260 31.823 0.051 0.000 0.988 177 V HN 1.121 nan 8.190 nan 0.000 0.431 178 G N 2.703 111.504 108.800 0.002 0.000 2.511 178 G HA2 0.745 4.705 3.960 0.000 0.000 0.316 178 G HA3 0.745 4.705 3.960 0.000 0.000 0.316 178 G C -0.610 174.294 174.900 0.007 0.000 1.210 178 G CA -0.351 44.741 45.100 -0.013 0.000 0.969 178 G HN 1.082 nan 8.290 nan 0.000 0.492 179 A N -0.570 122.241 122.820 -0.015 0.000 2.318 179 A HA 0.720 5.040 4.320 0.000 0.000 0.324 179 A C 0.023 177.568 177.584 -0.065 0.000 1.170 179 A CA -0.449 51.592 52.037 0.007 0.000 0.810 179 A CB 1.228 20.295 19.000 0.111 0.000 1.198 179 A HN 1.783 nan 8.150 nan 0.000 0.484 180 V N 0.211 120.125 119.914 -0.000 0.000 3.096 180 V HA 0.842 4.962 4.120 0.000 0.000 0.319 180 V C -0.219 175.918 176.094 0.071 0.000 1.103 180 V CA -0.662 61.654 62.300 0.026 0.000 1.016 180 V CB 1.616 33.500 31.823 0.101 0.000 1.090 180 V HN 0.930 nan 8.190 nan 0.000 0.449 181 D N 0.484 120.928 120.400 0.072 0.000 2.539 181 D HA 0.302 4.942 4.640 0.000 0.000 0.280 181 D C 1.299 177.661 176.300 0.103 0.000 1.208 181 D CA 0.146 54.210 54.000 0.107 0.000 1.088 181 D CB 0.509 41.329 40.800 0.033 0.000 1.149 181 D HN 0.747 nan 8.370 nan 0.000 0.596 182 S N -1.530 114.126 115.700 -0.072 0.000 2.507 182 S HA -0.109 4.361 4.470 0.000 0.000 0.235 182 S C 1.407 175.969 174.600 -0.064 0.000 0.988 182 S CA 0.738 58.831 58.200 -0.179 0.000 0.944 182 S CB -0.892 61.893 63.200 -0.693 0.000 0.762 182 S HN 0.526 nan 8.310 nan 0.000 0.526 183 S N 0.989 116.667 115.700 -0.036 0.000 2.557 183 S HA 0.268 4.738 4.470 0.000 0.000 0.223 183 S C 0.423 175.033 174.600 0.018 0.000 0.969 183 S CA -0.231 57.961 58.200 -0.014 0.000 0.927 183 S CB -0.465 62.722 63.200 -0.021 0.000 0.806 183 S HN 0.393 nan 8.310 nan 0.000 0.489 184 N N 0.863 119.592 118.700 0.049 0.000 2.850 184 N HA -0.118 4.622 4.740 0.000 0.000 0.249 184 N C -0.938 174.659 175.510 0.145 0.000 1.060 184 N CA 0.852 53.951 53.050 0.081 0.000 0.825 184 N CB -1.207 37.304 38.487 0.040 0.000 1.132 184 N HN 0.523 nan 8.380 nan 0.000 0.564 185 Q N 0.740 120.612 119.800 0.120 0.000 2.261 185 Q HA 0.193 4.533 4.340 0.000 0.000 0.252 185 Q C 0.703 176.773 176.000 0.117 0.000 0.915 185 Q CA -0.272 55.628 55.803 0.161 0.000 0.915 185 Q CB 1.268 30.041 28.738 0.059 0.000 1.204 185 Q HN 0.246 nan 8.270 nan 0.000 0.421 186 R N 1.156 121.706 120.500 0.082 0.000 2.538 186 R HA 0.159 4.499 4.340 0.000 0.000 0.282 186 R C -0.438 175.726 176.300 -0.226 0.000 1.009 186 R CA 0.026 55.988 56.100 -0.231 0.000 1.063 186 R CB 0.406 30.367 30.300 -0.564 0.000 0.945 186 R HN 0.662 nan 8.270 nan 0.000 0.414 187 A N 3.133 125.747 122.820 -0.343 0.000 2.462 187 A HA 0.053 4.373 4.320 0.000 0.000 0.243 187 A C 1.375 178.614 177.584 -0.575 0.000 1.076 187 A CA 0.339 52.042 52.037 -0.557 0.000 0.773 187 A CB 0.473 18.807 19.000 -1.109 0.000 1.010 187 A HN 1.011 nan 8.150 nan 0.000 0.493 188 S N 1.663 117.125 115.700 -0.397 0.000 2.399 188 S HA -0.198 4.273 4.470 0.000 0.000 0.231 188 S C 1.376 175.883 174.600 -0.155 0.000 1.022 188 S CA 1.729 59.809 58.200 -0.200 0.000 0.983 188 S CB -0.797 62.364 63.200 -0.064 0.000 0.803 188 S HN 1.165 nan 8.310 nan 0.000 0.480 189 F N 2.134 122.082 119.950 -0.004 0.000 2.604 189 F HA 0.407 4.935 4.527 0.000 0.000 0.298 189 F C 1.044 176.833 175.800 -0.018 0.000 1.131 189 F CA -0.280 57.715 58.000 -0.007 0.000 1.457 189 F CB -1.177 37.819 39.000 -0.006 0.000 1.095 189 F HN 0.127 nan 8.300 nan 0.000 0.574 190 S N 1.321 116.868 115.700 -0.254 0.000 2.516 190 S HA 0.162 4.633 4.470 0.000 0.000 0.282 190 S C 0.526 175.092 174.600 -0.056 0.000 1.286 190 S CA -0.468 57.673 58.200 -0.099 0.000 1.066 190 S CB -0.078 62.965 63.200 -0.263 0.000 0.884 190 S HN 0.377 nan 8.310 nan 0.000 0.491 191 S N 2.757 118.443 115.700 -0.023 0.000 2.566 191 S HA 0.337 4.807 4.470 0.000 0.000 0.280 191 S C 0.104 174.592 174.600 -0.187 0.000 1.343 191 S CA -0.233 57.915 58.200 -0.086 0.000 1.036 191 S CB 0.625 63.772 63.200 -0.088 0.000 0.866 191 S HN 0.849 nan 8.310 nan 0.000 0.526 192 V N -1.054 118.688 119.914 -0.287 0.000 3.102 192 V HA 1.101 5.221 4.120 0.000 0.000 0.312 192 V C 0.090 175.687 176.094 -0.828 0.000 1.135 192 V CA -0.111 61.849 62.300 -0.568 0.000 1.022 192 V CB 1.282 32.742 31.823 -0.604 0.000 1.056 192 V HN 1.282 nan 8.190 nan 0.000 0.436 193 G N 1.191 109.205 108.800 -1.310 0.000 2.347 193 G HA2 0.307 4.267 3.960 0.000 0.000 0.321 193 G HA3 0.307 4.267 3.960 0.000 0.000 0.321 193 G C -2.783 171.772 174.900 -0.575 0.000 1.412 193 G CA 0.049 44.515 45.100 -1.057 0.000 0.990 193 G HN 0.650 nan 8.290 nan 0.000 0.637 194 P HA 0.023 nan 4.420 nan 0.000 0.225 194 P C 0.980 178.213 177.300 -0.111 0.000 1.148 194 P CA 1.196 64.238 63.100 -0.097 0.000 0.779 194 P CB 0.223 31.922 31.700 -0.002 0.000 0.780 195 E N -0.708 119.399 120.200 -0.155 0.000 2.482 195 E HA 0.009 4.360 4.350 0.000 0.000 0.196 195 E C 0.641 177.165 176.600 -0.128 0.000 1.047 195 E CA -0.094 56.228 56.400 -0.130 0.000 0.869 195 E CB -0.609 28.990 29.700 -0.167 0.000 0.836 195 E HN 0.130 nan 8.360 nan 0.000 0.520 196 L N 1.302 122.427 121.223 -0.165 0.000 2.462 196 L HA 0.039 4.380 4.340 0.000 0.000 0.272 196 L C 0.625 177.454 176.870 -0.069 0.000 1.166 196 L CA 0.562 55.321 54.840 -0.135 0.000 0.880 196 L CB 0.817 42.764 42.059 -0.187 0.000 1.142 196 L HN -0.132 nan 8.230 nan 0.000 0.473 197 D N 3.095 123.473 120.400 -0.036 0.000 2.468 197 D HA 0.108 4.748 4.640 0.000 0.000 0.243 197 D C 0.053 176.365 176.300 0.021 0.000 0.994 197 D CA 1.350 55.349 54.000 -0.003 0.000 0.932 197 D CB 0.567 41.370 40.800 0.004 0.000 1.078 197 D HN 0.346 nan 8.370 nan 0.000 0.473 198 V N -2.248 117.680 119.914 0.024 0.000 3.181 198 V HA 0.660 4.780 4.120 0.000 0.000 0.308 198 V C -0.718 175.402 176.094 0.043 0.000 1.214 198 V CA -1.039 61.289 62.300 0.046 0.000 1.053 198 V CB 2.172 34.025 31.823 0.050 0.000 1.069 198 V HN -0.096 nan 8.190 nan 0.000 0.441 199 M N 1.489 121.125 119.600 0.061 0.000 2.664 199 M HA 0.971 5.451 4.480 0.000 0.000 0.314 199 M C -0.137 176.184 176.300 0.036 0.000 1.200 199 M CA -0.393 54.938 55.300 0.053 0.000 0.916 199 M CB 1.697 34.355 32.600 0.097 0.000 1.717 199 M HN 1.355 nan 8.290 nan 0.000 0.470 200 A N 1.500 124.325 122.820 0.008 0.000 2.602 200 A HA 0.880 5.200 4.320 0.000 0.000 0.290 200 A C -2.902 174.600 177.584 -0.136 0.000 1.114 200 A CA -1.386 50.609 52.037 -0.071 0.000 0.683 200 A CB 1.239 20.213 19.000 -0.044 0.000 1.281 200 A HN 0.505 nan 8.150 nan 0.000 0.416 201 P HA 0.320 nan 4.420 nan 0.000 0.267 201 P C 0.588 177.816 177.300 -0.119 0.000 1.205 201 P CA 0.852 63.806 63.100 -0.243 0.000 0.765 201 P CB 0.788 32.178 31.700 -0.517 0.000 0.828 202 G N 1.787 110.644 108.800 0.095 0.000 4.765 202 G HA2 0.289 4.249 3.960 0.000 0.000 0.276 202 G HA3 0.289 4.249 3.960 0.000 0.000 0.276 202 G C -0.765 174.324 174.900 0.314 0.000 0.986 202 G CA 0.030 45.258 45.100 0.214 0.000 0.755 202 G HN 0.382 nan 8.290 nan 0.000 0.391 203 V N 0.672 120.767 119.914 0.301 0.000 2.487 203 V HA 0.625 4.745 4.120 0.000 0.000 0.298 203 V C 0.882 177.187 176.094 0.351 0.000 1.028 203 V CA -0.114 62.376 62.300 0.317 0.000 0.860 203 V CB 1.380 33.343 31.823 0.234 0.000 0.991 203 V HN 0.539 nan 8.190 nan 0.000 0.427 204 S N 4.646 120.520 115.700 0.291 0.000 3.628 204 S HA -0.134 4.336 4.470 0.000 0.000 0.373 204 S C -0.147 174.667 174.600 0.356 0.000 0.968 204 S CA -0.023 58.350 58.200 0.289 0.000 1.215 204 S CB -0.951 62.391 63.200 0.237 0.000 0.912 204 S HN 0.488 nan 8.310 nan 0.000 0.495 205 I N 3.143 123.900 120.570 0.311 0.000 2.301 205 I HA 0.294 4.465 4.170 0.000 0.000 0.292 205 I C 0.900 177.186 176.117 0.283 0.000 1.046 205 I CA -0.101 61.353 61.300 0.257 0.000 1.282 205 I CB 0.984 39.159 38.000 0.292 0.000 1.409 205 I HN 0.430 nan 8.210 nan 0.000 0.484 206 Q N 4.008 123.908 119.800 0.167 0.000 2.304 206 Q HA 0.421 4.761 4.340 0.000 0.000 0.260 206 Q C 0.006 175.969 176.000 -0.061 0.000 0.965 206 Q CA 0.146 56.021 55.803 0.120 0.000 0.898 206 Q CB 2.141 30.933 28.738 0.090 0.000 1.196 206 Q HN 0.731 nan 8.270 nan 0.000 0.402 207 S N 0.402 115.984 115.700 -0.197 0.000 2.703 207 S HA 0.415 4.886 4.470 0.000 0.000 0.273 207 S C -1.122 173.308 174.600 -0.284 0.000 1.178 207 S CA -0.498 57.430 58.200 -0.453 0.000 0.838 207 S CB 0.945 63.445 63.200 -1.167 0.000 1.178 207 S HN 0.632 nan 8.310 nan 0.000 0.494 208 T N 1.462 115.795 114.554 -0.369 0.000 2.916 208 T HA 0.575 4.925 4.350 0.000 0.000 0.303 208 T C -0.146 174.332 174.700 -0.370 0.000 1.025 208 T CA -0.239 61.547 62.100 -0.524 0.000 1.142 208 T CB -0.245 68.121 68.868 -0.838 0.000 0.947 208 T HN 0.470 nan 8.240 nan 0.000 0.544 209 L N 3.281 124.354 121.223 -0.250 0.000 2.354 209 L HA 0.527 4.867 4.340 0.000 0.000 0.264 209 L C -2.428 174.445 176.870 0.004 0.000 1.008 209 L CA -3.143 51.636 54.840 -0.101 0.000 0.819 209 L CB 2.434 44.449 42.059 -0.074 0.000 1.339 209 L HN 0.406 nan 8.230 nan 0.000 0.420 210 P HA 0.065 nan 4.420 nan 0.000 0.267 210 P C 0.450 177.738 177.300 -0.020 0.000 1.201 210 P CA 0.548 63.665 63.100 0.028 0.000 0.775 210 P CB 0.493 32.209 31.700 0.027 0.000 0.854 211 G N 1.971 110.738 108.800 -0.054 0.000 2.182 211 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 211 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 211 G C 0.428 175.218 174.900 -0.182 0.000 1.042 211 G CA 0.172 45.217 45.100 -0.092 0.000 0.775 211 G HN 0.779 nan 8.290 nan 0.000 0.501 212 N N -1.535 116.943 118.700 -0.370 0.000 2.738 212 N HA -0.173 4.567 4.740 0.000 0.000 0.249 212 N C 0.345 175.597 175.510 -0.430 0.000 1.047 212 N CA 1.892 54.541 53.050 -0.669 0.000 0.707 212 N CB -0.457 37.780 38.487 -0.416 0.000 0.937 212 N HN 0.763 nan 8.380 nan 0.000 0.545 213 K N 0.358 120.554 120.400 -0.341 0.000 2.346 213 K HA 0.593 4.913 4.320 0.000 0.000 0.238 213 K C -0.506 175.789 176.600 -0.509 0.000 1.039 213 K CA -0.346 55.804 56.287 -0.229 0.000 0.861 213 K CB 0.928 33.388 32.500 -0.067 0.000 1.278 213 K HN 0.169 nan 8.250 nan 0.000 0.460 214 Y N -1.637 118.712 120.300 0.081 0.000 2.581 214 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 214 Y C 0.349 176.271 175.900 0.038 0.000 1.036 214 Y CA -0.852 57.269 58.100 0.036 0.000 1.042 214 Y CB 2.899 41.374 38.460 0.026 0.000 1.289 214 Y HN 0.723 nan 8.280 nan 0.000 0.471 215 G N -0.165 108.748 108.800 0.189 0.000 2.519 215 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 215 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 215 G C -2.068 172.969 174.900 0.228 0.000 1.507 215 G CA -0.528 44.680 45.100 0.180 0.000 0.806 215 G HN 0.763 nan 8.290 nan 0.000 0.523 216 A N 0.645 123.622 122.820 0.262 0.000 2.269 216 A HA 0.739 5.059 4.320 0.000 0.000 0.302 216 A C -1.025 176.796 177.584 0.396 0.000 1.266 216 A CA -0.307 51.913 52.037 0.304 0.000 0.894 216 A CB 0.203 19.342 19.000 0.232 0.000 1.147 216 A HN 0.584 nan 8.150 nan 0.000 0.537 217 Y N 1.244 121.558 120.300 0.023 0.000 2.602 217 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 217 Y C 0.331 176.211 175.900 -0.034 0.000 1.114 217 Y CA -1.947 56.050 58.100 -0.172 0.000 1.182 217 Y CB 1.831 39.904 38.460 -0.644 0.000 1.305 217 Y HN 0.665 nan 8.280 nan 0.000 0.502 218 N N -0.077 118.654 118.700 0.052 0.000 2.240 218 N HA 0.704 5.444 4.740 0.000 0.000 0.302 218 N C -0.646 174.807 175.510 -0.095 0.000 1.106 218 N CA -0.424 52.663 53.050 0.062 0.000 0.778 218 N CB 2.499 41.002 38.487 0.025 0.000 1.431 218 N HN 0.827 nan 8.380 nan 0.000 0.479 219 G N -0.947 107.863 108.800 0.016 0.000 2.345 219 G HA2 -0.039 3.921 3.960 0.000 0.000 0.310 219 G HA3 -0.039 3.921 3.960 0.000 0.000 0.310 219 G C 0.453 175.501 174.900 0.247 0.000 1.476 219 G CA -0.080 44.951 45.100 -0.115 0.000 0.978 219 G HN 0.433 nan 8.290 nan 0.000 0.656 220 T N -1.654 113.066 114.554 0.276 0.000 3.007 220 T HA -0.015 4.335 4.350 0.000 0.000 0.270 220 T C 2.355 177.152 174.700 0.161 0.000 1.107 220 T CA 2.199 64.430 62.100 0.219 0.000 1.118 220 T CB -0.122 68.845 68.868 0.166 0.000 0.889 220 T HN 0.569 nan 8.240 nan 0.000 0.506 221 S N 1.366 117.159 115.700 0.154 0.000 2.402 221 S HA -0.047 4.423 4.470 0.000 0.000 0.233 221 S C 1.773 176.455 174.600 0.135 0.000 1.030 221 S CA 1.460 59.767 58.200 0.178 0.000 1.003 221 S CB -0.412 62.984 63.200 0.327 0.000 0.813 221 S HN 0.383 nan 8.310 nan 0.000 0.477 222 M N 0.480 120.179 119.600 0.166 0.000 2.447 222 M HA 0.260 4.740 4.480 0.000 0.000 0.264 222 M C 2.038 178.509 176.300 0.286 0.000 1.095 222 M CA 0.569 55.997 55.300 0.213 0.000 1.125 222 M CB -0.626 32.126 32.600 0.254 0.000 1.389 222 M HN 0.290 nan 8.290 nan 0.000 0.459 223 A N -1.205 121.755 122.820 0.232 0.000 1.874 223 A HA -0.090 4.230 4.320 0.000 0.000 0.214 223 A C 2.319 180.033 177.584 0.217 0.000 1.189 223 A CA 1.768 53.932 52.037 0.211 0.000 0.615 223 A CB -1.124 17.948 19.000 0.120 0.000 0.830 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 S N 0.214 116.006 115.700 0.153 0.000 2.368 224 S HA -0.125 4.345 4.470 0.000 0.000 0.226 224 S C -0.096 174.569 174.600 0.107 0.000 1.044 224 S CA 1.942 60.211 58.200 0.115 0.000 1.062 224 S CB -0.860 62.399 63.200 0.097 0.000 0.931 224 S HN 0.494 nan 8.310 nan 0.000 0.440 225 P HA -0.045 nan 4.420 nan 0.000 0.226 225 P C 0.492 177.783 177.300 -0.014 0.000 1.153 225 P CA 1.218 64.327 63.100 0.016 0.000 0.777 225 P CB -0.315 31.358 31.700 -0.045 0.000 0.794 226 H N -0.401 118.678 119.070 0.014 0.000 2.387 226 H HA -0.073 4.483 4.556 0.000 0.000 0.299 226 H C 1.985 177.324 175.328 0.017 0.000 1.090 226 H CA 1.436 57.487 56.048 0.005 0.000 1.332 226 H CB -0.810 28.950 29.762 -0.004 0.000 1.386 226 H HN -0.080 nan 8.280 nan 0.000 0.516 227 V N 0.269 120.275 119.914 0.152 0.000 2.407 227 V HA -0.158 3.962 4.120 0.000 0.000 0.245 227 V C 2.525 178.663 176.094 0.074 0.000 1.041 227 V CA 1.316 63.674 62.300 0.098 0.000 1.040 227 V CB -0.870 31.003 31.823 0.084 0.000 0.671 227 V HN 0.555 nan 8.190 nan 0.000 0.455 228 A N 0.953 123.813 122.820 0.067 0.000 1.865 228 A HA -0.120 4.201 4.320 0.000 0.000 0.217 228 A C 2.450 180.065 177.584 0.052 0.000 1.191 228 A CA 2.085 54.158 52.037 0.059 0.000 0.623 228 A CB -1.397 17.637 19.000 0.056 0.000 0.826 228 A HN 0.508 nan 8.150 nan 0.000 0.444 229 G N -0.489 108.333 108.800 0.036 0.000 2.469 229 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 229 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 229 G C 1.759 176.690 174.900 0.052 0.000 1.150 229 G CA 1.741 46.859 45.100 0.031 0.000 0.763 229 G HN 0.874 nan 8.290 nan 0.000 0.561 230 A N 1.156 124.010 122.820 0.058 0.000 1.902 230 A HA 0.240 4.560 4.320 0.000 0.000 0.217 230 A C 2.846 180.467 177.584 0.061 0.000 1.181 230 A CA 2.339 54.410 52.037 0.057 0.000 0.623 230 A CB -0.841 18.194 19.000 0.057 0.000 0.818 230 A HN 0.876 nan 8.150 nan 0.000 0.443 231 A N -0.127 122.732 122.820 0.065 0.000 1.908 231 A HA 0.113 4.433 4.320 0.000 0.000 0.218 231 A C 2.499 180.125 177.584 0.070 0.000 1.181 231 A CA 2.219 54.300 52.037 0.073 0.000 0.627 231 A CB -0.999 18.044 19.000 0.071 0.000 0.818 231 A HN 1.084 nan 8.150 nan 0.000 0.445 232 A N -0.330 122.528 122.820 0.064 0.000 1.898 232 A HA -0.011 4.309 4.320 0.000 0.000 0.216 232 A C 2.168 179.783 177.584 0.051 0.000 1.181 232 A CA 1.420 53.492 52.037 0.060 0.000 0.620 232 A CB -0.578 18.459 19.000 0.062 0.000 0.819 232 A HN 0.476 nan 8.150 nan 0.000 0.442 233 L N -0.654 120.604 121.223 0.059 0.000 2.012 233 L HA -0.206 4.134 4.340 0.000 0.000 0.210 233 L C 2.509 179.375 176.870 -0.007 0.000 1.073 233 L CA 1.436 56.311 54.840 0.058 0.000 0.748 233 L CB -0.561 41.543 42.059 0.075 0.000 0.891 233 L HN 0.379 nan 8.230 nan 0.000 0.431 234 I N -0.353 120.223 120.570 0.011 0.000 2.179 234 I HA -0.324 3.847 4.170 0.000 0.000 0.242 234 I C 2.442 178.515 176.117 -0.072 0.000 1.088 234 I CA 1.362 62.661 61.300 -0.002 0.000 1.357 234 I CB -0.234 37.837 38.000 0.119 0.000 1.051 234 I HN 0.201 nan 8.210 nan 0.000 0.409 235 L N 0.383 121.604 121.223 -0.003 0.000 2.083 235 L HA -0.217 4.123 4.340 0.000 0.000 0.209 235 L C 2.778 179.591 176.870 -0.095 0.000 1.083 235 L CA 1.703 56.533 54.840 -0.017 0.000 0.752 235 L CB -0.654 41.430 42.059 0.042 0.000 0.899 235 L HN 0.391 nan 8.230 nan 0.000 0.433 236 S N -0.589 115.060 115.700 -0.086 0.000 2.423 236 S HA -0.232 4.238 4.470 0.000 0.000 0.231 236 S C 1.979 176.397 174.600 -0.303 0.000 1.014 236 S CA 1.117 59.273 58.200 -0.074 0.000 0.965 236 S CB -0.203 63.035 63.200 0.063 0.000 0.785 236 S HN 0.398 nan 8.310 nan 0.000 0.495 237 K N 0.510 120.526 120.400 -0.639 0.000 2.243 237 K HA 0.020 4.341 4.320 0.000 0.000 0.201 237 K C 0.079 175.976 176.600 -1.172 0.000 1.051 237 K CA 0.639 56.112 56.287 -1.356 0.000 0.970 237 K CB 0.109 31.769 32.500 -1.400 0.000 0.755 237 K HN 0.488 nan 8.250 nan 0.000 0.465 238 H N 0.099 118.763 119.070 -0.677 0.000 2.380 238 H HA 0.185 4.741 4.556 0.000 0.000 0.231 238 H C -2.308 172.781 175.328 -0.397 0.000 1.415 238 H CA -1.781 53.802 56.048 -0.774 0.000 1.433 238 H CB 1.569 30.220 29.762 -1.851 0.000 1.544 238 H HN 0.136 nan 8.280 nan 0.000 0.503 239 P HA -0.111 nan 4.420 nan 0.000 0.228 239 P C 0.897 178.217 177.300 0.034 0.000 1.151 239 P CA 0.995 64.070 63.100 -0.043 0.000 0.770 239 P CB 0.239 31.916 31.700 -0.038 0.000 0.786 240 N N -2.597 116.142 118.700 0.065 0.000 2.328 240 N HA 0.003 4.743 4.740 0.000 0.000 0.247 240 N C -0.739 174.962 175.510 0.319 0.000 1.165 240 N CA -0.621 52.518 53.050 0.149 0.000 0.873 240 N CB -0.576 37.980 38.487 0.115 0.000 1.125 240 N HN -0.061 nan 8.380 nan 0.000 0.513 241 W N 2.120 123.450 121.300 0.049 0.000 2.272 241 W HA 0.377 5.037 4.660 0.000 0.000 0.318 241 W C 0.912 177.442 176.519 0.018 0.000 1.255 241 W CA -0.964 56.396 57.345 0.025 0.000 1.200 241 W CB 0.691 30.159 29.460 0.014 0.000 1.170 241 W HN -0.012 nan 8.180 nan 0.000 0.549 242 T N 0.079 114.737 114.554 0.174 0.000 2.788 242 T HA 0.021 4.372 4.350 0.000 0.000 0.287 242 T C 1.373 176.124 174.700 0.086 0.000 1.007 242 T CA -0.265 61.891 62.100 0.093 0.000 1.005 242 T CB 0.746 69.632 68.868 0.030 0.000 1.012 242 T HN 0.456 nan 8.240 nan 0.000 0.530 243 N N 1.136 119.873 118.700 0.061 0.000 2.094 243 N HA -0.178 4.562 4.740 0.000 0.000 0.191 243 N C 1.524 177.047 175.510 0.022 0.000 1.023 243 N CA 2.107 55.187 53.050 0.050 0.000 0.857 243 N CB -1.845 36.666 38.487 0.040 0.000 1.013 243 N HN 0.699 nan 8.380 nan 0.000 0.426 244 T N 1.118 115.672 114.554 0.001 0.000 2.653 244 T HA -0.210 4.140 4.350 0.000 0.000 0.268 244 T C 1.930 176.588 174.700 -0.071 0.000 1.035 244 T CA 1.916 63.998 62.100 -0.029 0.000 1.154 244 T CB -0.314 68.531 68.868 -0.037 0.000 0.862 244 T HN 0.417 nan 8.240 nan 0.000 0.441 245 Q N -0.162 119.573 119.800 -0.107 0.000 2.123 245 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 245 Q C 2.624 178.507 176.000 -0.195 0.000 0.966 245 Q CA 0.811 56.458 55.803 -0.260 0.000 0.845 245 Q CB -0.187 28.269 28.738 -0.470 0.000 0.907 245 Q HN 0.333 nan 8.270 nan 0.000 0.439 246 V N 0.920 120.839 119.914 0.008 0.000 2.295 246 V HA -0.305 3.815 4.120 0.000 0.000 0.246 246 V C 2.321 178.423 176.094 0.014 0.000 1.049 246 V CA 2.140 64.505 62.300 0.109 0.000 1.024 246 V CB -0.559 31.359 31.823 0.158 0.000 0.648 246 V HN 0.324 nan 8.190 nan 0.000 0.447 247 R N 0.937 121.435 120.500 -0.004 0.000 2.083 247 R HA -0.194 4.146 4.340 0.000 0.000 0.237 247 R C 2.569 178.836 176.300 -0.054 0.000 1.137 247 R CA 2.177 58.268 56.100 -0.015 0.000 0.951 247 R CB -0.439 29.858 30.300 -0.004 0.000 0.851 247 R HN 0.673 nan 8.270 nan 0.000 0.434 248 S N -0.072 115.574 115.700 -0.089 0.000 2.402 248 S HA -0.162 4.308 4.470 0.000 0.000 0.229 248 S C 2.093 176.567 174.600 -0.209 0.000 1.021 248 S CA 1.214 59.344 58.200 -0.116 0.000 0.974 248 S CB -0.418 62.713 63.200 -0.115 0.000 0.800 248 S HN 0.556 nan 8.310 nan 0.000 0.484 249 S N 2.422 117.945 115.700 -0.295 0.000 2.382 249 S HA 0.033 4.504 4.470 0.000 0.000 0.228 249 S C 1.892 176.276 174.600 -0.360 0.000 1.027 249 S CA 1.011 58.863 58.200 -0.579 0.000 0.991 249 S CB -0.889 62.059 63.200 -0.421 0.000 0.823 249 S HN 0.505 nan 8.310 nan 0.000 0.469 250 L N 1.157 122.286 121.223 -0.157 0.000 2.072 250 L HA -0.010 4.330 4.340 0.000 0.000 0.205 250 L C 2.944 179.784 176.870 -0.049 0.000 1.079 250 L CA 1.567 56.362 54.840 -0.074 0.000 0.752 250 L CB -0.528 41.523 42.059 -0.014 0.000 0.906 250 L HN 0.362 nan 8.230 nan 0.000 0.436 251 E N 0.111 120.285 120.200 -0.043 0.000 2.110 251 E HA -0.209 4.141 4.350 0.000 0.000 0.193 251 E C 1.531 178.147 176.600 0.026 0.000 0.988 251 E CA 1.348 57.757 56.400 0.015 0.000 0.804 251 E CB -0.164 29.546 29.700 0.016 0.000 0.745 251 E HN 0.571 nan 8.360 nan 0.000 0.458 252 N N -0.291 118.335 118.700 -0.122 0.000 2.398 252 N HA -0.035 4.705 4.740 0.000 0.000 0.188 252 N C 0.699 175.883 175.510 -0.544 0.000 1.122 252 N CA 0.908 53.797 53.050 -0.269 0.000 0.866 252 N CB 0.450 38.830 38.487 -0.178 0.000 0.970 252 N HN 0.120 nan 8.380 nan 0.000 0.462 253 T N -2.652 111.735 114.554 -0.279 0.000 3.170 253 T HA 0.052 4.402 4.350 0.000 0.000 0.288 253 T C 0.708 175.452 174.700 0.073 0.000 0.992 253 T CA -0.550 61.458 62.100 -0.153 0.000 0.909 253 T CB -0.202 68.604 68.868 -0.102 0.000 1.133 253 T HN -0.027 nan 8.240 nan 0.000 0.530 254 T N 1.098 115.775 114.554 0.206 0.000 2.855 254 T HA 0.257 4.608 4.350 0.000 0.000 0.314 254 T C 0.177 175.052 174.700 0.292 0.000 1.077 254 T CA -0.195 62.045 62.100 0.233 0.000 1.095 254 T CB 0.339 69.337 68.868 0.216 0.000 0.987 254 T HN 0.146 nan 8.240 nan 0.000 0.546 255 T N 3.611 118.262 114.554 0.162 0.000 2.729 255 T HA 0.207 4.558 4.350 0.000 0.000 0.296 255 T C 0.521 175.255 174.700 0.057 0.000 0.928 255 T CA -0.665 61.512 62.100 0.128 0.000 1.045 255 T CB 0.238 69.158 68.868 0.087 0.000 0.902 255 T HN 0.412 nan 8.240 nan 0.000 0.500 256 K N 4.076 124.477 120.400 0.002 0.000 2.401 256 K HA 0.289 4.609 4.320 0.000 0.000 0.278 256 K C 0.268 176.808 176.600 -0.100 0.000 1.018 256 K CA -0.014 56.224 56.287 -0.081 0.000 0.981 256 K CB 0.976 33.385 32.500 -0.153 0.000 0.933 256 K HN 0.513 nan 8.250 nan 0.000 0.477 257 L N 0.539 121.663 121.223 -0.165 0.000 2.740 257 L HA 0.371 4.711 4.340 0.000 0.000 0.217 257 L C 1.431 178.029 176.870 -0.453 0.000 1.869 257 L CA -0.475 54.142 54.840 -0.372 0.000 2.863 257 L CB -0.302 41.438 42.059 -0.531 0.000 2.720 257 L HN 0.721 nan 8.230 nan 0.000 0.700 258 G N -1.013 107.266 108.800 -0.869 0.000 2.504 258 G HA2 0.091 4.051 3.960 0.000 0.000 0.257 258 G HA3 0.091 4.051 3.960 0.000 0.000 0.257 258 G C -1.113 173.819 174.900 0.055 0.000 1.451 258 G CA -0.278 44.618 45.100 -0.340 0.000 1.059 258 G HN 0.486 nan 8.290 nan 0.000 0.550 259 D N -1.358 119.181 120.400 0.232 0.000 2.472 259 D HA 0.115 4.755 4.640 0.000 0.000 0.237 259 D C 1.949 178.460 176.300 0.351 0.000 1.141 259 D CA 0.820 54.989 54.000 0.282 0.000 0.875 259 D CB 0.876 41.894 40.800 0.364 0.000 1.192 259 D HN 0.259 nan 8.370 nan 0.000 0.450 260 S N 3.065 118.897 115.700 0.220 0.000 2.447 260 S HA -0.206 4.265 4.470 0.000 0.000 0.233 260 S C 1.867 176.547 174.600 0.133 0.000 1.006 260 S CA 0.216 58.515 58.200 0.166 0.000 0.957 260 S CB -0.472 62.785 63.200 0.095 0.000 0.773 260 S HN 0.644 nan 8.310 nan 0.000 0.507 261 F N 1.366 121.296 119.950 -0.034 0.000 2.171 261 F HA -0.015 4.512 4.527 0.000 0.000 0.300 261 F C 1.661 177.242 175.800 -0.366 0.000 1.090 261 F CA 1.263 59.118 58.000 -0.242 0.000 1.293 261 F CB -0.159 38.599 39.000 -0.404 0.000 1.013 261 F HN 0.186 nan 8.300 nan 0.000 0.486 262 Y N -3.241 117.156 120.300 0.163 0.000 2.503 262 Y HA 0.075 4.625 4.550 0.000 0.000 0.277 262 Y C 0.918 176.626 175.900 -0.321 0.000 1.102 262 Y CA 0.619 58.678 58.100 -0.069 0.000 1.261 262 Y CB -0.167 38.300 38.460 0.012 0.000 1.096 262 Y HN 0.007 nan 8.280 nan 0.000 0.546 263 Y N -0.997 119.375 120.300 0.121 0.000 2.563 263 Y HA 0.393 4.943 4.550 0.000 0.000 0.250 263 Y C 1.636 177.546 175.900 0.016 0.000 1.126 263 Y CA -0.204 57.931 58.100 0.060 0.000 1.231 263 Y CB 0.506 39.007 38.460 0.068 0.000 1.288 263 Y HN 0.095 nan 8.280 nan 0.000 0.537 264 G N 1.432 110.298 108.800 0.109 0.000 2.614 264 G HA2 -0.421 3.539 3.960 0.000 0.000 0.303 264 G HA3 -0.421 3.539 3.960 0.000 0.000 0.303 264 G C 0.993 175.945 174.900 0.087 0.000 1.270 264 G CA 0.783 45.919 45.100 0.061 0.000 0.988 264 G HN 0.387 nan 8.290 nan 0.000 0.551 265 K N 1.832 122.272 120.400 0.067 0.000 2.525 265 K HA 0.400 4.720 4.320 0.000 0.000 0.192 265 K C 1.345 177.975 176.600 0.050 0.000 1.029 265 K CA 0.929 57.246 56.287 0.050 0.000 1.029 265 K CB -0.135 32.422 32.500 0.095 0.000 0.814 265 K HN 1.762 nan 8.250 nan 0.000 0.503 266 G N 1.219 110.077 108.800 0.096 0.000 2.447 266 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 266 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 266 G C -1.595 173.368 174.900 0.105 0.000 1.261 266 G CA -0.798 44.362 45.100 0.100 0.000 1.000 266 G HN 0.080 nan 8.290 nan 0.000 0.515 267 L N 1.423 122.699 121.223 0.088 0.000 2.331 267 L HA 0.686 5.026 4.340 0.000 0.000 0.278 267 L C 1.194 178.102 176.870 0.063 0.000 1.106 267 L CA -0.470 54.413 54.840 0.072 0.000 0.824 267 L CB 0.452 42.546 42.059 0.058 0.000 1.142 267 L HN 0.906 nan 8.230 nan 0.000 0.443 268 I N 1.992 122.591 120.570 0.049 0.000 2.813 268 I HA 0.255 4.426 4.170 0.000 0.000 0.287 268 I C -0.025 176.105 176.117 0.022 0.000 1.196 268 I CA 0.155 61.479 61.300 0.040 0.000 1.421 268 I CB 0.288 38.310 38.000 0.037 0.000 1.365 268 I HN 0.756 nan 8.210 nan 0.000 0.591 269 N N 4.968 123.673 118.700 0.008 0.000 2.617 269 N HA 0.148 4.888 4.740 0.000 0.000 0.263 269 N C -0.075 175.417 175.510 -0.031 0.000 1.074 269 N CA -0.589 52.446 53.050 -0.025 0.000 0.841 269 N CB 1.776 40.231 38.487 -0.053 0.000 1.221 269 N HN 0.682 nan 8.380 nan 0.000 0.529 270 V N 3.516 123.418 119.914 -0.021 0.000 2.667 270 V HA -0.129 3.991 4.120 0.000 0.000 0.252 270 V C 2.205 178.291 176.094 -0.014 0.000 1.065 270 V CA 2.085 64.380 62.300 -0.008 0.000 1.083 270 V CB -0.298 31.525 31.823 0.001 0.000 0.692 270 V HN 0.781 nan 8.190 nan 0.000 0.468 271 Q N 0.050 119.826 119.800 -0.041 0.000 2.045 271 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 271 Q C 2.213 178.197 176.000 -0.027 0.000 0.991 271 Q CA 2.583 58.361 55.803 -0.041 0.000 0.851 271 Q CB -0.410 28.286 28.738 -0.069 0.000 0.911 271 Q HN 0.697 nan 8.270 nan 0.000 0.418 272 A N 0.652 123.431 122.820 -0.067 0.000 1.902 272 A HA -0.080 4.240 4.320 0.000 0.000 0.217 272 A C 2.305 179.936 177.584 0.078 0.000 1.181 272 A CA 1.666 53.686 52.037 -0.028 0.000 0.623 272 A CB -0.999 17.940 19.000 -0.100 0.000 0.818 272 A HN 0.593 nan 8.150 nan 0.000 0.443 273 A N -0.237 122.594 122.820 0.018 0.000 1.940 273 A HA 0.143 4.463 4.320 0.000 0.000 0.219 273 A C 2.256 179.962 177.584 0.205 0.000 1.176 273 A CA 1.996 54.022 52.037 -0.019 0.000 0.631 273 A CB -0.763 18.221 19.000 -0.027 0.000 0.814 273 A HN 1.146 nan 8.150 nan 0.000 0.446 274 A N -1.149 121.772 122.820 0.168 0.000 2.251 274 A HA 0.262 4.582 4.320 0.000 0.000 0.209 274 A C 0.978 178.674 177.584 0.187 0.000 1.187 274 A CA -0.145 51.997 52.037 0.175 0.000 0.823 274 A CB -0.156 18.867 19.000 0.039 0.000 0.846 274 A HN 0.676 nan 8.150 nan 0.000 0.486 275 Q N -0.718 119.192 119.800 0.183 0.000 2.317 275 Q HA 0.190 4.531 4.340 0.000 0.000 0.229 275 Q C 0.568 176.560 176.000 -0.012 0.000 0.984 275 Q CA -0.658 55.161 55.803 0.027 0.000 0.911 275 Q CB 0.460 29.232 28.738 0.056 0.000 1.217 275 Q HN 0.556 nan 8.270 nan 0.000 0.501 276 H N 0.252 119.287 119.070 -0.058 0.000 2.290 276 H HA -0.076 4.481 4.556 0.000 0.000 0.298 276 H C 0.075 175.030 175.328 -0.621 0.000 1.087 276 H CA 1.375 57.242 56.048 -0.301 0.000 1.291 276 H CB -0.006 29.444 29.762 -0.519 0.000 1.369 276 H HN 0.519 nan 8.280 nan 0.000 0.492 277 H N -0.301 118.704 119.070 -0.108 0.000 2.467 277 H HA 0.312 4.868 4.556 0.000 0.000 0.326 277 H C -0.343 174.894 175.328 -0.151 0.000 1.094 277 H CA -0.375 55.571 56.048 -0.169 0.000 1.253 277 H CB 0.916 30.699 29.762 0.036 0.000 1.439 277 H HN 0.315 nan 8.280 nan 0.000 0.479 278 H N 3.014 122.188 119.070 0.173 0.000 2.469 278 H HA 0.314 4.870 4.556 0.000 0.000 0.342 278 H C -0.217 175.126 175.328 0.026 0.000 1.115 278 H CA -0.849 55.208 56.048 0.015 0.000 1.204 278 H CB 1.149 30.885 29.762 -0.043 0.000 1.492 278 H HN 0.728 nan 8.280 nan 0.000 0.499 279 H N 0.164 119.286 119.070 0.087 0.000 3.014 279 H HA 0.226 4.782 4.556 0.000 0.000 0.337 279 H C -1.024 174.247 175.328 -0.095 0.000 1.320 279 H CA -0.982 55.027 56.048 -0.064 0.000 1.128 279 H CB 0.857 30.587 29.762 -0.053 0.000 1.862 279 H HN 0.616 nan 8.280 nan 0.000 0.536 280 H N 1.136 120.291 119.070 0.141 0.000 2.629 280 H HA 0.209 4.765 4.556 0.000 0.000 0.357 280 H C 0.344 175.710 175.328 0.064 0.000 1.121 280 H CA 0.230 56.347 56.048 0.116 0.000 1.406 280 H CB 0.929 30.743 29.762 0.087 0.000 1.456 280 H HN 0.544 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.188 119.070 0.197 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.139 56.048 0.152 0.000 1.023 281 H CB 0.000 29.820 29.762 0.097 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496