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 3lyq_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSFNNFGIS LSHKRYFSGK VDEIIRCTMG KRIVKISSTK INTSILSSVS DATA SEQUENCE EQIGENITDW KNDEKKVYVS RVVNQCIDKF CAEHSRKIGD NLRKQIFKQV DATA SEQUENCE EKDYRISLDI NAAQSSINHL VSGSSYFKKK MDELCEGMNR SVKNDTTSNV DATA SEQUENCE ANLISDQFFE KNVQYIDLKK LRGNMSDYIT NLE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.895 174.900 -0.009 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 4 T N -0.716 113.838 114.554 0.001 0.000 2.881 4 T HA 0.810 5.159 4.350 -0.002 0.000 0.278 4 T C 0.378 175.028 174.700 -0.082 0.000 0.982 4 T CA -0.047 62.060 62.100 0.013 0.000 0.989 4 T CB 2.022 70.949 68.868 0.098 0.000 1.058 4 T HN 1.078 nan 8.240 nan 0.000 0.529 5 S N 0.026 115.672 115.700 -0.089 0.000 2.607 5 S HA 0.879 5.348 4.470 -0.002 0.000 0.273 5 S C -1.366 173.141 174.600 -0.154 0.000 1.148 5 S CA -1.184 56.841 58.200 -0.292 0.000 0.833 5 S CB 1.370 64.467 63.200 -0.170 0.000 1.130 5 S HN 1.254 nan 8.310 nan 0.000 0.470 6 F N -1.519 118.479 119.950 0.079 0.000 2.740 6 F HA 0.577 5.102 4.527 -0.003 0.000 0.312 6 F C -0.309 175.570 175.800 0.132 0.000 1.121 6 F CA -1.098 56.950 58.000 0.080 0.000 0.977 6 F CB 0.099 39.142 39.000 0.072 0.000 1.265 6 F HN 0.697 nan 8.300 nan 0.000 0.443 7 N N 0.959 119.839 118.700 0.300 0.000 2.725 7 N HA -0.295 4.444 4.740 -0.002 0.000 0.249 7 N C 0.051 175.577 175.510 0.026 0.000 1.103 7 N CA 1.048 54.248 53.050 0.251 0.000 0.707 7 N CB -0.993 37.771 38.487 0.462 0.000 1.043 7 N HN 0.969 nan 8.380 nan 0.000 0.553 8 N N -1.733 116.902 118.700 -0.109 0.000 2.776 8 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 8 N C -1.567 173.574 175.510 -0.615 0.000 1.111 8 N CA 1.198 54.060 53.050 -0.314 0.000 0.711 8 N CB -1.261 37.027 38.487 -0.332 0.000 1.065 8 N HN 0.493 nan 8.380 nan 0.000 0.556 9 F N -0.736 119.113 119.950 -0.168 0.000 2.556 9 F HA 0.640 5.166 4.527 -0.002 0.000 0.314 9 F C 1.132 176.699 175.800 -0.388 0.000 1.106 9 F CA -0.302 57.553 58.000 -0.242 0.000 0.911 9 F CB 2.115 40.978 39.000 -0.229 0.000 1.190 9 F HN 0.020 nan 8.300 nan 0.000 0.448 10 G N 2.496 111.233 108.800 -0.104 0.000 2.379 10 G HA2 0.618 4.577 3.960 -0.002 0.000 0.327 10 G HA3 0.618 4.577 3.960 -0.002 0.000 0.327 10 G C -1.475 173.347 174.900 -0.130 0.000 1.145 10 G CA -0.644 44.360 45.100 -0.161 0.000 0.905 10 G HN 0.757 nan 8.290 nan 0.000 0.466 11 I N 1.223 121.698 120.570 -0.158 0.000 2.465 11 I HA 0.814 4.982 4.170 -0.002 0.000 0.291 11 I C -0.191 175.903 176.117 -0.039 0.000 1.014 11 I CA -0.548 60.708 61.300 -0.074 0.000 1.093 11 I CB 2.288 40.271 38.000 -0.028 0.000 1.267 11 I HN 0.511 nan 8.210 nan 0.000 0.431 12 S N 6.210 121.892 115.700 -0.031 0.000 2.661 12 S HA 0.706 5.174 4.470 -0.002 0.000 0.285 12 S C -0.994 173.580 174.600 -0.042 0.000 1.138 12 S CA -0.936 57.248 58.200 -0.028 0.000 0.855 12 S CB 1.571 64.754 63.200 -0.027 0.000 1.136 12 S HN 0.637 nan 8.310 nan 0.000 0.484 13 L N 1.774 122.969 121.223 -0.048 0.000 2.350 13 L HA 0.800 5.138 4.340 -0.002 0.000 0.275 13 L C 0.394 177.187 176.870 -0.128 0.000 1.099 13 L CA 0.572 55.352 54.840 -0.101 0.000 0.808 13 L CB 1.369 43.382 42.059 -0.076 0.000 1.149 13 L HN 1.000 nan 8.230 nan 0.000 0.442 14 S N 1.368 116.913 115.700 -0.259 0.000 2.671 14 S HA 0.750 5.218 4.470 -0.002 0.000 0.277 14 S C -1.689 172.615 174.600 -0.493 0.000 1.165 14 S CA -0.539 57.530 58.200 -0.220 0.000 0.822 14 S CB 0.932 64.068 63.200 -0.106 0.000 1.150 14 S HN 0.690 nan 8.310 nan 0.000 0.479 15 H N 0.486 119.528 119.070 -0.047 0.000 2.947 15 H HA 0.412 4.966 4.556 -0.002 0.000 0.354 15 H C -1.161 174.103 175.328 -0.108 0.000 1.085 15 H CA -0.608 55.405 56.048 -0.058 0.000 1.253 15 H CB 1.358 31.089 29.762 -0.052 0.000 1.757 15 H HN 0.315 nan 8.280 nan 0.000 0.523 16 K N 2.919 123.298 120.400 -0.035 0.000 2.248 16 K HA 0.377 4.696 4.320 -0.002 0.000 0.281 16 K C -0.417 175.987 176.600 -0.328 0.000 1.054 16 K CA -0.517 55.629 56.287 -0.234 0.000 0.903 16 K CB 0.685 33.014 32.500 -0.286 0.000 1.077 16 K HN 0.495 nan 8.250 nan 0.000 0.474 17 R N 3.531 123.799 120.500 -0.387 0.000 2.343 17 R HA 0.253 4.592 4.340 -0.002 0.000 0.320 17 R C -0.882 175.147 176.300 -0.451 0.000 0.956 17 R CA -0.733 55.187 56.100 -0.300 0.000 0.836 17 R CB 0.793 30.973 30.300 -0.199 0.000 1.151 17 R HN 0.452 nan 8.270 nan 0.000 0.450 18 Y N 0.898 121.127 120.300 -0.119 0.000 2.376 18 Y HA 0.191 4.739 4.550 -0.002 0.000 0.325 18 Y C 1.178 177.001 175.900 -0.130 0.000 1.199 18 Y CA -0.741 57.285 58.100 -0.123 0.000 1.206 18 Y CB 0.634 39.085 38.460 -0.015 0.000 1.229 18 Y HN 0.447 nan 8.280 nan 0.000 0.480 19 F N 0.047 120.094 119.950 0.162 0.000 2.202 19 F HA -0.243 4.282 4.527 -0.002 0.000 0.301 19 F C 2.497 178.347 175.800 0.084 0.000 1.082 19 F CA 1.715 59.770 58.000 0.092 0.000 1.313 19 F CB -0.685 38.357 39.000 0.070 0.000 1.024 19 F HN 0.547 nan 8.300 nan 0.000 0.495 20 S N -0.532 115.332 115.700 0.273 0.000 2.537 20 S HA 0.129 4.598 4.470 -0.002 0.000 0.240 20 S C 1.967 176.639 174.600 0.120 0.000 0.981 20 S CA 0.772 59.065 58.200 0.155 0.000 0.948 20 S CB -0.605 62.648 63.200 0.089 0.000 0.759 20 S HN 0.662 nan 8.310 nan 0.000 0.531 21 G N 0.696 109.577 108.800 0.135 0.000 2.194 21 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 21 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 21 G C 0.021 174.978 174.900 0.095 0.000 0.987 21 G CA 0.182 45.337 45.100 0.091 0.000 0.635 21 G HN 0.731 nan 8.290 nan 0.000 0.520 22 K N 0.538 121.020 120.400 0.137 0.000 2.382 22 K HA 0.491 4.810 4.320 -0.002 0.000 0.275 22 K C -0.230 176.515 176.600 0.242 0.000 1.009 22 K CA -0.062 56.320 56.287 0.158 0.000 0.970 22 K CB 0.716 33.270 32.500 0.089 0.000 0.934 22 K HN 0.079 nan 8.250 nan 0.000 0.479 23 V N 4.312 124.329 119.914 0.172 0.000 2.443 23 V HA 0.161 4.280 4.120 -0.002 0.000 0.293 23 V C -1.064 175.140 176.094 0.183 0.000 1.021 23 V CA -0.939 61.451 62.300 0.150 0.000 0.848 23 V CB 1.710 33.573 31.823 0.067 0.000 0.998 23 V HN 0.792 nan 8.190 nan 0.000 0.424 24 D N 3.319 123.841 120.400 0.203 0.000 2.280 24 D HA 0.246 4.885 4.640 -0.002 0.000 0.236 24 D C 0.070 176.429 176.300 0.097 0.000 1.082 24 D CA -0.155 53.940 54.000 0.158 0.000 0.834 24 D CB 1.942 42.853 40.800 0.186 0.000 1.100 24 D HN 0.649 nan 8.370 nan 0.000 0.486 25 E N 2.699 122.934 120.200 0.058 0.000 2.344 25 E HA 0.155 4.504 4.350 -0.002 0.000 0.270 25 E C -0.649 175.882 176.600 -0.114 0.000 1.021 25 E CA -0.266 56.077 56.400 -0.095 0.000 0.887 25 E CB 0.570 30.238 29.700 -0.054 0.000 0.997 25 E HN 0.278 nan 8.360 nan 0.000 0.429 26 I N 6.287 126.738 120.570 -0.199 0.000 2.439 26 I HA 0.251 4.419 4.170 -0.002 0.000 0.285 26 I C -0.203 175.845 176.117 -0.116 0.000 1.021 26 I CA -0.740 60.489 61.300 -0.119 0.000 1.091 26 I CB 1.403 39.343 38.000 -0.100 0.000 1.242 26 I HN 0.581 nan 8.210 nan 0.000 0.439 27 I N 6.420 126.948 120.570 -0.070 0.000 2.363 27 I HA 0.221 4.389 4.170 -0.002 0.000 0.292 27 I C 0.712 176.805 176.117 -0.040 0.000 1.075 27 I CA 0.001 61.271 61.300 -0.050 0.000 1.333 27 I CB 0.309 38.293 38.000 -0.027 0.000 1.415 27 I HN 0.425 nan 8.210 nan 0.000 0.502 28 R N 6.304 126.779 120.500 -0.041 0.000 2.393 28 R HA 0.605 4.944 4.340 -0.002 0.000 0.310 28 R C -1.592 174.695 176.300 -0.021 0.000 0.968 28 R CA -0.454 55.627 56.100 -0.032 0.000 0.867 28 R CB 1.264 31.541 30.300 -0.038 0.000 1.124 28 R HN 0.628 nan 8.270 nan 0.000 0.450 29 C N 3.220 122.513 119.300 -0.011 0.000 2.301 29 C HA 0.465 4.924 4.460 -0.002 0.000 0.323 29 C C -0.457 174.565 174.990 0.053 0.000 1.265 29 C CA -0.483 58.535 59.018 0.000 0.000 1.503 29 C CB 1.185 28.903 27.740 -0.037 0.000 2.195 29 C HN 0.718 nan 8.230 nan 0.000 0.477 30 T N 4.442 119.047 114.554 0.084 0.000 2.809 30 T HA 0.362 4.710 4.350 -0.002 0.000 0.284 30 T C -0.184 174.600 174.700 0.139 0.000 0.992 30 T CA -0.245 61.907 62.100 0.087 0.000 0.957 30 T CB 1.186 70.063 68.868 0.016 0.000 0.942 30 T HN 0.672 nan 8.240 nan 0.000 0.439 31 M N 3.003 122.683 119.600 0.134 0.000 2.238 31 M HA 0.376 4.854 4.480 -0.002 0.000 0.350 31 M C 1.034 177.245 176.300 -0.148 0.000 1.321 31 M CA 0.005 55.259 55.300 -0.077 0.000 1.097 31 M CB 0.211 32.791 32.600 -0.032 0.000 1.713 31 M HN 0.817 nan 8.290 nan 0.000 0.455 32 G N 4.168 112.813 108.800 -0.259 0.000 2.699 32 G HA2 0.097 4.055 3.960 -0.002 0.000 0.246 32 G HA3 0.097 4.055 3.960 -0.002 0.000 0.246 32 G C -0.277 174.544 174.900 -0.131 0.000 1.219 32 G CA -0.598 44.397 45.100 -0.175 0.000 0.866 32 G HN 0.657 nan 8.290 nan 0.000 0.572 33 K N -0.311 120.033 120.400 -0.093 0.000 2.107 33 K HA 0.342 4.660 4.320 -0.002 0.000 0.251 33 K C 0.088 176.643 176.600 -0.075 0.000 1.012 33 K CA -0.274 55.971 56.287 -0.070 0.000 0.920 33 K CB 1.369 33.840 32.500 -0.049 0.000 1.033 33 K HN 0.636 nan 8.250 nan 0.000 0.478 34 R N 1.707 122.171 120.500 -0.060 0.000 2.548 34 R HA 0.369 4.707 4.340 -0.002 0.000 0.280 34 R C -1.603 174.674 176.300 -0.038 0.000 1.061 34 R CA -0.566 55.502 56.100 -0.053 0.000 0.915 34 R CB 0.810 31.072 30.300 -0.063 0.000 1.210 34 R HN 0.387 nan 8.270 nan 0.000 0.442 35 I N 4.370 124.921 120.570 -0.031 0.000 2.498 35 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 35 I C -0.643 175.462 176.117 -0.021 0.000 1.032 35 I CA -0.841 60.447 61.300 -0.021 0.000 1.073 35 I CB 2.014 40.007 38.000 -0.012 0.000 1.251 35 I HN 0.415 nan 8.210 nan 0.000 0.426 36 V N 5.439 125.340 119.914 -0.021 0.000 2.604 36 V HA 0.669 4.787 4.120 -0.002 0.000 0.305 36 V C -0.975 175.115 176.094 -0.007 0.000 1.043 36 V CA -0.473 61.813 62.300 -0.024 0.000 0.888 36 V CB 1.835 33.627 31.823 -0.053 0.000 0.995 36 V HN 0.710 nan 8.190 nan 0.000 0.429 37 K N 6.551 126.956 120.400 0.008 0.000 2.244 37 K HA 0.680 4.999 4.320 -0.002 0.000 0.260 37 K C -1.262 175.373 176.600 0.059 0.000 0.951 37 K CA -0.539 55.770 56.287 0.037 0.000 0.826 37 K CB 2.379 34.907 32.500 0.047 0.000 1.108 37 K HN 0.703 nan 8.250 nan 0.000 0.433 38 I N 1.351 121.970 120.570 0.080 0.000 2.436 38 I HA 0.104 4.273 4.170 -0.002 0.000 0.289 38 I C 0.034 176.276 176.117 0.208 0.000 1.010 38 I CA -0.696 60.680 61.300 0.127 0.000 1.098 38 I CB 2.078 40.125 38.000 0.078 0.000 1.266 38 I HN 0.492 nan 8.210 nan 0.000 0.434 39 S N 3.577 119.480 115.700 0.338 0.000 2.430 39 S HA 0.091 4.560 4.470 -0.002 0.000 0.282 39 S C 1.150 175.878 174.600 0.213 0.000 1.186 39 S CA -0.219 58.112 58.200 0.220 0.000 1.060 39 S CB 0.820 64.102 63.200 0.137 0.000 0.966 39 S HN 0.687 nan 8.310 nan 0.000 0.501 40 S N 3.649 119.438 115.700 0.149 0.000 2.447 40 S HA -0.054 4.414 4.470 -0.002 0.000 0.233 40 S C 1.759 176.431 174.600 0.121 0.000 1.006 40 S CA 1.592 59.875 58.200 0.139 0.000 0.957 40 S CB -0.246 63.021 63.200 0.111 0.000 0.773 40 S HN 0.886 nan 8.310 nan 0.000 0.507 41 T N 1.424 116.031 114.554 0.088 0.000 2.809 41 T HA 0.028 4.377 4.350 -0.002 0.000 0.260 41 T C 1.930 176.653 174.700 0.038 0.000 1.039 41 T CA 0.679 62.814 62.100 0.058 0.000 1.141 41 T CB -0.114 68.773 68.868 0.032 0.000 0.869 41 T HN 0.170 nan 8.240 nan 0.000 0.437 42 K N 0.988 121.391 120.400 0.005 0.000 2.063 42 K HA 0.008 4.327 4.320 -0.002 0.000 0.208 42 K C 2.200 178.797 176.600 -0.005 0.000 1.048 42 K CA 1.241 57.474 56.287 -0.091 0.000 0.928 42 K CB -0.508 31.794 32.500 -0.330 0.000 0.713 42 K HN 0.361 nan 8.250 nan 0.000 0.442 43 I N 1.188 121.830 120.570 0.119 0.000 2.353 43 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 43 I C 1.661 177.838 176.117 0.100 0.000 1.119 43 I CA 0.737 62.127 61.300 0.151 0.000 1.417 43 I CB -0.180 37.946 38.000 0.209 0.000 1.078 43 I HN 0.145 nan 8.210 nan 0.000 0.421 44 N N 0.342 119.134 118.700 0.152 0.000 2.120 44 N HA -0.169 4.570 4.740 -0.002 0.000 0.188 44 N C 1.958 177.580 175.510 0.186 0.000 1.024 44 N CA 2.081 55.287 53.050 0.260 0.000 0.852 44 N CB -0.705 37.956 38.487 0.291 0.000 1.003 44 N HN 0.434 nan 8.380 nan 0.000 0.424 45 T N -2.520 112.091 114.554 0.095 0.000 2.857 45 T HA -0.007 4.342 4.350 -0.002 0.000 0.266 45 T C 2.085 176.794 174.700 0.016 0.000 1.048 45 T CA 1.418 63.550 62.100 0.053 0.000 1.139 45 T CB -0.503 68.377 68.868 0.020 0.000 0.874 45 T HN 0.060 nan 8.240 nan 0.000 0.455 46 S N 0.947 116.647 115.700 -0.000 0.000 2.370 46 S HA -0.060 4.408 4.470 -0.002 0.000 0.226 46 S C 2.018 176.584 174.600 -0.056 0.000 1.033 46 S CA 1.361 59.547 58.200 -0.024 0.000 1.011 46 S CB -0.732 62.463 63.200 -0.008 0.000 0.852 46 S HN 0.613 nan 8.310 nan 0.000 0.457 47 I N 1.038 121.558 120.570 -0.083 0.000 2.163 47 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 47 I C 2.249 178.273 176.117 -0.155 0.000 1.085 47 I CA 1.243 62.427 61.300 -0.194 0.000 1.347 47 I CB -0.387 37.336 38.000 -0.462 0.000 1.044 47 I HN 0.319 nan 8.210 nan 0.000 0.408 48 L N -0.089 121.115 121.223 -0.031 0.000 2.083 48 L HA -0.201 4.137 4.340 -0.002 0.000 0.209 48 L C 2.704 179.521 176.870 -0.088 0.000 1.083 48 L CA 1.170 55.996 54.840 -0.024 0.000 0.752 48 L CB -0.501 41.599 42.059 0.069 0.000 0.899 48 L HN 0.209 nan 8.230 nan 0.000 0.433 49 S N -0.417 115.243 115.700 -0.067 0.000 2.351 49 S HA -0.206 4.262 4.470 -0.002 0.000 0.220 49 S C 2.156 176.695 174.600 -0.101 0.000 1.035 49 S CA 1.769 59.926 58.200 -0.071 0.000 1.031 49 S CB -0.383 62.786 63.200 -0.051 0.000 0.928 49 S HN 0.388 nan 8.310 nan 0.000 0.433 50 S N 1.272 116.905 115.700 -0.113 0.000 2.370 50 S HA -0.088 4.380 4.470 -0.002 0.000 0.226 50 S C 2.027 176.518 174.600 -0.181 0.000 1.033 50 S CA 1.162 59.288 58.200 -0.123 0.000 1.011 50 S CB -0.587 62.544 63.200 -0.116 0.000 0.852 50 S HN 0.300 nan 8.310 nan 0.000 0.457 51 V N 2.294 122.041 119.914 -0.278 0.000 2.407 51 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 51 V C 2.767 178.673 176.094 -0.312 0.000 1.055 51 V CA 1.992 64.022 62.300 -0.449 0.000 1.049 51 V CB -0.940 30.382 31.823 -0.835 0.000 0.662 51 V HN 0.732 nan 8.190 nan 0.000 0.455 52 S N -0.505 115.069 115.700 -0.209 0.000 2.395 52 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 52 S C 1.803 176.344 174.600 -0.099 0.000 1.027 52 S CA 1.300 59.420 58.200 -0.134 0.000 0.965 52 S CB -0.463 62.682 63.200 -0.092 0.000 0.812 52 S HN 0.669 nan 8.310 nan 0.000 0.482 53 E N 0.723 120.868 120.200 -0.092 0.000 2.171 53 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 53 E C 2.394 178.955 176.600 -0.066 0.000 0.997 53 E CA 1.535 57.895 56.400 -0.067 0.000 0.810 53 E CB -0.071 29.592 29.700 -0.061 0.000 0.738 53 E HN 0.567 nan 8.360 nan 0.000 0.467 54 Q N -0.511 119.234 119.800 -0.092 0.000 2.061 54 Q HA -0.020 4.318 4.340 -0.002 0.000 0.195 54 Q C 2.250 178.211 176.000 -0.065 0.000 0.967 54 Q CA 1.060 56.816 55.803 -0.077 0.000 0.829 54 Q CB 0.166 28.846 28.738 -0.097 0.000 0.900 54 Q HN 0.457 nan 8.270 nan 0.000 0.450 55 I N -4.302 116.214 120.570 -0.090 0.000 4.154 55 I HA 0.543 4.711 4.170 -0.002 0.000 0.334 55 I C 0.792 176.885 176.117 -0.039 0.000 1.371 55 I CA 0.171 61.440 61.300 -0.053 0.000 1.110 55 I CB 0.885 38.859 38.000 -0.044 0.000 1.085 55 I HN 0.110 nan 8.210 nan 0.000 0.398 56 G N 1.848 110.617 108.800 -0.053 0.000 2.627 56 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.214 56 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.214 56 G C 0.203 175.080 174.900 -0.038 0.000 1.331 56 G CA 0.128 45.207 45.100 -0.036 0.000 0.891 56 G HN 0.172 nan 8.290 nan 0.000 0.539 57 E N 0.176 120.364 120.200 -0.020 0.000 2.371 57 E HA -0.031 4.317 4.350 -0.002 0.000 0.194 57 E C 2.169 178.771 176.600 0.003 0.000 1.012 57 E CA 0.601 56.993 56.400 -0.014 0.000 0.860 57 E CB -0.196 29.499 29.700 -0.009 0.000 0.811 57 E HN 0.403 nan 8.360 nan 0.000 0.502 58 N N 1.562 120.270 118.700 0.013 0.000 2.039 58 N HA -0.167 4.571 4.740 -0.002 0.000 0.193 58 N C 1.693 177.240 175.510 0.061 0.000 1.044 58 N CA 1.422 54.492 53.050 0.033 0.000 0.847 58 N CB 0.012 38.522 38.487 0.037 0.000 1.030 58 N HN 0.258 nan 8.380 nan 0.000 0.422 59 I N -1.404 119.214 120.570 0.080 0.000 3.824 59 I HA -0.439 3.730 4.170 -0.002 0.000 0.155 59 I C 1.262 177.536 176.117 0.263 0.000 0.345 59 I CA 1.660 63.057 61.300 0.161 0.000 1.249 59 I CB -1.657 36.416 38.000 0.123 0.000 1.095 59 I HN 0.500 nan 8.210 nan 0.000 0.223 60 T N -2.688 111.962 114.554 0.159 0.000 2.812 60 T HA -0.139 4.210 4.350 -0.002 0.000 0.264 60 T C 1.281 176.055 174.700 0.123 0.000 1.042 60 T CA 1.568 63.743 62.100 0.125 0.000 1.140 60 T CB -0.347 68.563 68.868 0.070 0.000 0.870 60 T HN 0.383 nan 8.240 nan 0.000 0.445 61 D N 0.363 120.840 120.400 0.129 0.000 2.158 61 D HA -0.071 4.567 4.640 -0.002 0.000 0.197 61 D C 1.366 177.762 176.300 0.161 0.000 0.995 61 D CA 1.035 55.106 54.000 0.119 0.000 0.846 61 D CB -0.496 40.370 40.800 0.111 0.000 0.941 61 D HN 0.657 nan 8.370 nan 0.000 0.456 62 W N 1.814 123.137 121.300 0.037 0.000 2.378 62 W HA -0.089 4.570 4.660 -0.000 0.000 0.313 62 W C 2.055 178.613 176.519 0.065 0.000 1.197 62 W CA 1.277 58.653 57.345 0.052 0.000 1.304 62 W CB -0.103 29.388 29.460 0.053 0.000 1.148 62 W HN -0.204 nan 8.180 nan 0.000 0.494 63 K N 0.086 120.526 120.400 0.067 0.000 2.089 63 K HA -0.250 4.068 4.320 -0.002 0.000 0.210 63 K C 1.714 178.192 176.600 -0.202 0.000 1.048 63 K CA 1.823 57.990 56.287 -0.201 0.000 0.926 63 K CB -0.641 31.862 32.500 0.004 0.000 0.714 63 K HN 0.228 nan 8.250 nan 0.000 0.448 64 N N 1.225 119.879 118.700 -0.077 0.000 2.188 64 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 64 N C 1.317 176.791 175.510 -0.059 0.000 1.018 64 N CA 1.165 54.186 53.050 -0.047 0.000 0.858 64 N CB -0.349 38.136 38.487 -0.003 0.000 0.989 64 N HN 0.176 nan 8.380 nan 0.000 0.426 65 D N 1.253 121.601 120.400 -0.085 0.000 2.104 65 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 65 D C 1.685 177.911 176.300 -0.124 0.000 0.994 65 D CA 0.974 54.922 54.000 -0.087 0.000 0.830 65 D CB -0.130 40.620 40.800 -0.083 0.000 0.959 65 D HN 0.264 nan 8.370 nan 0.000 0.452 66 E N 0.709 120.745 120.200 -0.273 0.000 2.204 66 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 66 E C 1.969 178.639 176.600 0.117 0.000 0.989 66 E CA 0.405 56.698 56.400 -0.177 0.000 0.824 66 E CB -0.032 29.386 29.700 -0.471 0.000 0.756 66 E HN 0.383 nan 8.360 nan 0.000 0.477 67 K N 0.936 121.385 120.400 0.082 0.000 2.001 67 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 67 K C 2.262 178.945 176.600 0.138 0.000 1.050 67 K CA 1.663 58.062 56.287 0.186 0.000 0.934 67 K CB -0.156 32.385 32.500 0.067 0.000 0.718 67 K HN -0.050 nan 8.250 nan 0.000 0.443 68 K N 0.784 121.220 120.400 0.061 0.000 1.985 68 K HA -0.130 4.188 4.320 -0.002 0.000 0.210 68 K C 2.095 178.708 176.600 0.023 0.000 1.047 68 K CA 1.320 57.630 56.287 0.037 0.000 0.932 68 K CB -0.111 32.404 32.500 0.025 0.000 0.716 68 K HN -0.069 nan 8.250 nan 0.000 0.439 69 V N 0.426 120.353 119.914 0.021 0.000 2.295 69 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 69 V C 2.087 178.172 176.094 -0.015 0.000 1.049 69 V CA 1.907 64.213 62.300 0.009 0.000 1.024 69 V CB -0.524 31.305 31.823 0.010 0.000 0.648 69 V HN 0.396 nan 8.190 nan 0.000 0.447 70 Y N 0.260 120.484 120.300 -0.127 0.000 2.200 70 Y HA -0.185 4.364 4.550 -0.002 0.000 0.290 70 Y C 2.313 178.001 175.900 -0.353 0.000 1.137 70 Y CA 1.885 59.839 58.100 -0.243 0.000 1.163 70 Y CB -0.149 38.111 38.460 -0.333 0.000 0.988 70 Y HN 0.060 nan 8.280 nan 0.000 0.518 71 V N -0.928 118.771 119.914 -0.357 0.000 2.358 71 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 71 V C 2.350 178.234 176.094 -0.350 0.000 1.047 71 V CA 1.874 63.919 62.300 -0.424 0.000 1.035 71 V CB -0.963 30.667 31.823 -0.322 0.000 0.658 71 V HN 0.364 nan 8.190 nan 0.000 0.452 72 S N 0.075 115.665 115.700 -0.183 0.000 2.372 72 S HA -0.336 4.133 4.470 -0.002 0.000 0.227 72 S C 2.101 176.651 174.600 -0.083 0.000 1.044 72 S CA 2.302 60.495 58.200 -0.013 0.000 1.050 72 S CB -0.516 62.749 63.200 0.108 0.000 0.901 72 S HN 0.633 nan 8.310 nan 0.000 0.447 73 R N 1.052 121.425 120.500 -0.212 0.000 2.081 73 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 73 R C 2.059 178.168 176.300 -0.319 0.000 1.131 73 R CA 1.589 57.536 56.100 -0.255 0.000 0.960 73 R CB -0.531 29.563 30.300 -0.343 0.000 0.856 73 R HN 0.311 nan 8.270 nan 0.000 0.436 74 V N 0.836 120.460 119.914 -0.483 0.000 2.237 74 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 74 V C 2.581 178.512 176.094 -0.272 0.000 1.046 74 V CA 1.816 63.871 62.300 -0.409 0.000 1.007 74 V CB -0.423 31.118 31.823 -0.470 0.000 0.638 74 V HN 0.204 nan 8.190 nan 0.000 0.445 75 V N 0.711 120.432 119.914 -0.323 0.000 2.220 75 V HA -0.350 3.769 4.120 -0.002 0.000 0.250 75 V C 2.371 178.370 176.094 -0.157 0.000 1.056 75 V CA 2.549 64.644 62.300 -0.342 0.000 1.016 75 V CB -1.080 30.296 31.823 -0.745 0.000 0.639 75 V HN 0.557 nan 8.190 nan 0.000 0.446 76 N N -0.241 118.440 118.700 -0.032 0.000 2.060 76 N HA -0.254 4.485 4.740 -0.002 0.000 0.195 76 N C 1.938 177.450 175.510 0.004 0.000 1.028 76 N CA 1.955 55.041 53.050 0.061 0.000 0.861 76 N CB -0.470 38.067 38.487 0.083 0.000 1.029 76 N HN 0.632 nan 8.380 nan 0.000 0.428 77 Q N -0.138 119.634 119.800 -0.047 0.000 2.096 77 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 77 Q C 2.093 178.090 176.000 -0.005 0.000 0.982 77 Q CA 1.384 57.165 55.803 -0.037 0.000 0.850 77 Q CB -0.062 28.627 28.738 -0.083 0.000 0.901 77 Q HN 0.421 nan 8.270 nan 0.000 0.422 78 C N -0.259 119.027 119.300 -0.024 0.000 2.429 78 C HA -0.116 4.342 4.460 -0.002 0.000 0.277 78 C C 2.444 177.485 174.990 0.084 0.000 1.262 78 C CA 0.481 59.511 59.018 0.019 0.000 1.733 78 C CB -0.788 26.940 27.740 -0.020 0.000 2.010 78 C HN 0.536 nan 8.230 nan 0.000 0.483 79 I N 0.918 121.519 120.570 0.053 0.000 2.353 79 I HA -0.141 4.028 4.170 -0.002 0.000 0.248 79 I C 1.985 178.199 176.117 0.162 0.000 1.119 79 I CA 1.405 62.758 61.300 0.088 0.000 1.417 79 I CB -0.453 37.564 38.000 0.029 0.000 1.078 79 I HN 0.276 nan 8.210 nan 0.000 0.421 80 D N 0.911 121.373 120.400 0.104 0.000 2.144 80 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 80 D C 2.045 178.410 176.300 0.108 0.000 0.984 80 D CA 1.051 55.108 54.000 0.095 0.000 0.834 80 D CB -0.265 40.566 40.800 0.052 0.000 0.955 80 D HN 0.239 nan 8.370 nan 0.000 0.465 81 K N -0.484 119.981 120.400 0.107 0.000 2.209 81 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 81 K C 1.932 178.620 176.600 0.146 0.000 1.048 81 K CA 0.579 56.925 56.287 0.098 0.000 0.940 81 K CB -0.161 32.389 32.500 0.083 0.000 0.729 81 K HN 0.081 nan 8.250 nan 0.000 0.451 82 F N 0.796 120.785 119.950 0.064 0.000 2.128 82 F HA -0.188 4.337 4.527 -0.002 0.000 0.295 82 F C 2.215 178.120 175.800 0.175 0.000 1.100 82 F CA 1.252 59.329 58.000 0.129 0.000 1.260 82 F CB -0.333 38.731 39.000 0.107 0.000 1.009 82 F HN 0.061 nan 8.300 nan 0.000 0.476 83 C N 0.544 120.019 119.300 0.292 0.000 2.432 83 C HA -0.045 4.413 4.460 -0.002 0.000 0.277 83 C C 2.686 177.721 174.990 0.075 0.000 1.249 83 C CA 1.057 60.183 59.018 0.180 0.000 1.725 83 C CB -1.949 25.884 27.740 0.155 0.000 2.028 83 C HN 0.517 nan 8.230 nan 0.000 0.477 84 A N -0.306 122.543 122.820 0.049 0.000 2.346 84 A HA 0.108 4.427 4.320 -0.002 0.000 0.242 84 A C 1.576 179.127 177.584 -0.055 0.000 1.323 84 A CA 0.536 52.575 52.037 0.004 0.000 0.940 84 A CB -0.503 18.504 19.000 0.013 0.000 0.943 84 A HN 0.755 nan 8.150 nan 0.000 0.501 85 E N -1.964 118.163 120.200 -0.122 0.000 2.441 85 E HA 0.062 4.411 4.350 -0.002 0.000 0.212 85 E C 0.272 176.579 176.600 -0.488 0.000 0.840 85 E CA 0.160 56.377 56.400 -0.306 0.000 1.143 85 E CB 0.366 29.827 29.700 -0.398 0.000 1.153 85 E HN 0.818 nan 8.360 nan 0.000 0.539 86 H N -0.437 118.524 119.070 -0.182 0.000 2.592 86 H HA 0.281 4.836 4.556 -0.002 0.000 0.279 86 H C -0.255 175.024 175.328 -0.082 0.000 1.089 86 H CA 0.046 56.001 56.048 -0.155 0.000 1.150 86 H CB 0.927 30.551 29.762 -0.230 0.000 1.575 86 H HN -0.121 nan 8.280 nan 0.000 0.547 87 S N 1.165 116.872 115.700 0.012 0.000 3.524 87 S HA -0.228 4.241 4.470 -0.002 0.000 0.377 87 S C 0.393 175.019 174.600 0.043 0.000 0.949 87 S CA 0.607 58.819 58.200 0.020 0.000 1.264 87 S CB -0.892 62.312 63.200 0.007 0.000 0.918 87 S HN 0.523 nan 8.310 nan 0.000 0.517 88 R N 0.103 120.641 120.500 0.064 0.000 3.003 88 R HA 0.727 5.065 4.340 -0.002 0.000 0.251 88 R C -0.634 175.719 176.300 0.088 0.000 1.265 88 R CA -1.056 55.088 56.100 0.074 0.000 1.026 88 R CB 1.207 31.556 30.300 0.081 0.000 1.307 88 R HN 0.161 nan 8.270 nan 0.000 0.475 89 K N 1.063 121.517 120.400 0.091 0.000 2.525 89 K HA 0.438 4.756 4.320 -0.002 0.000 0.254 89 K C -1.692 174.958 176.600 0.084 0.000 0.934 89 K CA -0.553 55.782 56.287 0.081 0.000 0.802 89 K CB 1.628 34.158 32.500 0.051 0.000 1.295 89 K HN 0.332 nan 8.250 nan 0.000 0.433 90 I N 2.101 122.718 120.570 0.078 0.000 2.465 90 I HA 0.358 4.526 4.170 -0.002 0.000 0.291 90 I C 0.543 176.676 176.117 0.026 0.000 1.014 90 I CA -0.345 60.986 61.300 0.052 0.000 1.093 90 I CB 2.025 40.053 38.000 0.046 0.000 1.267 90 I HN 0.684 nan 8.210 nan 0.000 0.431 91 G N 2.707 111.513 108.800 0.011 0.000 2.504 91 G HA2 0.201 4.160 3.960 -0.002 0.000 0.288 91 G HA3 0.201 4.160 3.960 -0.002 0.000 0.288 91 G C 0.270 175.158 174.900 -0.019 0.000 1.182 91 G CA -0.361 44.737 45.100 -0.003 0.000 0.894 91 G HN 0.646 nan 8.290 nan 0.000 0.521 92 D N -0.146 120.233 120.400 -0.034 0.000 2.264 92 D HA -0.117 4.521 4.640 -0.002 0.000 0.208 92 D C 2.062 178.324 176.300 -0.064 0.000 0.966 92 D CA 0.575 54.537 54.000 -0.063 0.000 0.864 92 D CB 0.137 40.892 40.800 -0.075 0.000 0.933 92 D HN 0.460 nan 8.370 nan 0.000 0.499 93 N N 0.581 119.256 118.700 -0.041 0.000 2.025 93 N HA -0.164 4.575 4.740 -0.002 0.000 0.194 93 N C 1.897 177.390 175.510 -0.029 0.000 1.044 93 N CA 0.736 53.766 53.050 -0.034 0.000 0.851 93 N CB -0.244 38.230 38.487 -0.022 0.000 1.036 93 N HN 0.102 nan 8.380 nan 0.000 0.422 94 L N 2.319 123.529 121.223 -0.020 0.000 2.093 94 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 94 L C 2.347 179.215 176.870 -0.004 0.000 1.085 94 L CA 1.314 56.146 54.840 -0.013 0.000 0.755 94 L CB -0.439 41.612 42.059 -0.013 0.000 0.904 94 L HN 0.061 nan 8.230 nan 0.000 0.435 95 R N -0.408 120.088 120.500 -0.006 0.000 2.094 95 R HA -0.238 4.101 4.340 -0.002 0.000 0.239 95 R C 2.251 178.599 176.300 0.080 0.000 1.137 95 R CA 1.741 57.865 56.100 0.040 0.000 0.943 95 R CB -0.529 29.754 30.300 -0.027 0.000 0.850 95 R HN 0.148 nan 8.270 nan 0.000 0.433 96 K N 1.191 121.554 120.400 -0.061 0.000 2.280 96 K HA -0.119 4.200 4.320 -0.002 0.000 0.202 96 K C 1.961 178.585 176.600 0.040 0.000 1.047 96 K CA 1.315 57.558 56.287 -0.074 0.000 0.942 96 K CB -0.026 32.398 32.500 -0.127 0.000 0.739 96 K HN 0.235 nan 8.250 nan 0.000 0.457 97 Q N -0.327 119.491 119.800 0.031 0.000 1.990 97 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 97 Q C 2.039 178.060 176.000 0.036 0.000 0.980 97 Q CA 1.854 57.674 55.803 0.027 0.000 0.832 97 Q CB -0.181 28.563 28.738 0.011 0.000 0.897 97 Q HN 0.302 nan 8.270 nan 0.000 0.427 98 I N 0.127 120.720 120.570 0.039 0.000 2.194 98 I HA -0.303 3.866 4.170 -0.002 0.000 0.246 98 I C 1.969 178.025 176.117 -0.102 0.000 1.093 98 I CA 1.249 62.525 61.300 -0.040 0.000 1.355 98 I CB -0.342 37.634 38.000 -0.040 0.000 1.046 98 I HN 0.111 nan 8.210 nan 0.000 0.413 99 F N 1.201 121.058 119.950 -0.155 0.000 2.075 99 F HA -0.206 4.319 4.527 -0.002 0.000 0.297 99 F C 2.541 178.266 175.800 -0.125 0.000 1.113 99 F CA 1.524 59.436 58.000 -0.146 0.000 1.218 99 F CB -0.590 38.347 39.000 -0.106 0.000 0.984 99 F HN -0.121 nan 8.300 nan 0.000 0.472 100 K N 0.003 120.465 120.400 0.104 0.000 2.074 100 K HA -0.277 4.041 4.320 -0.002 0.000 0.209 100 K C 2.075 178.667 176.600 -0.012 0.000 1.048 100 K CA 1.792 58.101 56.287 0.037 0.000 0.926 100 K CB -0.524 31.993 32.500 0.029 0.000 0.713 100 K HN 0.297 nan 8.250 nan 0.000 0.444 101 Q N 0.804 120.573 119.800 -0.052 0.000 1.993 101 Q HA -0.098 4.240 4.340 -0.002 0.000 0.202 101 Q C 1.987 177.901 176.000 -0.143 0.000 0.984 101 Q CA 1.547 57.306 55.803 -0.073 0.000 0.837 101 Q CB -0.204 28.491 28.738 -0.071 0.000 0.902 101 Q HN 0.035 nan 8.270 nan 0.000 0.423 102 V N 1.137 120.852 119.914 -0.331 0.000 2.490 102 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 102 V C 2.069 178.118 176.094 -0.075 0.000 1.061 102 V CA 2.081 64.195 62.300 -0.311 0.000 1.064 102 V CB -0.616 30.907 31.823 -0.501 0.000 0.670 102 V HN 0.430 nan 8.190 nan 0.000 0.461 103 E N -0.105 120.057 120.200 -0.064 0.000 2.012 103 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 103 E C 2.240 178.857 176.600 0.028 0.000 1.007 103 E CA 1.146 57.546 56.400 0.001 0.000 0.816 103 E CB -0.171 29.540 29.700 0.018 0.000 0.762 103 E HN 0.369 nan 8.360 nan 0.000 0.451 104 K N 0.722 121.131 120.400 0.015 0.000 2.365 104 K HA -0.077 4.241 4.320 -0.002 0.000 0.199 104 K C 1.346 177.951 176.600 0.009 0.000 1.045 104 K CA 0.782 57.079 56.287 0.017 0.000 0.962 104 K CB -0.058 32.449 32.500 0.012 0.000 0.759 104 K HN 0.103 nan 8.250 nan 0.000 0.469 105 D N -0.753 119.653 120.400 0.010 0.000 2.162 105 D HA -0.092 4.546 4.640 -0.002 0.000 0.203 105 D C 0.796 177.011 176.300 -0.141 0.000 0.967 105 D CA 0.998 54.978 54.000 -0.034 0.000 0.840 105 D CB 0.099 40.925 40.800 0.044 0.000 0.972 105 D HN 0.147 nan 8.370 nan 0.000 0.482 106 Y N 0.364 120.667 120.300 0.006 0.000 2.555 106 Y HA 0.220 4.768 4.550 -0.002 0.000 0.259 106 Y C -0.091 175.816 175.900 0.012 0.000 1.179 106 Y CA -0.275 57.830 58.100 0.009 0.000 1.230 106 Y CB 0.355 38.807 38.460 -0.012 0.000 1.146 106 Y HN -0.223 nan 8.280 nan 0.000 0.526 107 R N -0.232 120.332 120.500 0.106 0.000 3.205 107 R HA -0.221 4.118 4.340 -0.002 0.000 0.249 107 R C -0.973 175.377 176.300 0.083 0.000 0.937 107 R CA 0.350 56.495 56.100 0.074 0.000 0.641 107 R CB -2.738 27.598 30.300 0.061 0.000 1.114 107 R HN 0.408 nan 8.270 nan 0.000 0.451 108 I N -1.464 119.152 120.570 0.076 0.000 3.095 108 I HA 0.497 4.666 4.170 -0.002 0.000 0.310 108 I C -0.796 175.347 176.117 0.043 0.000 1.196 108 I CA -0.871 60.467 61.300 0.064 0.000 0.985 108 I CB 2.503 40.544 38.000 0.068 0.000 1.250 108 I HN 0.188 nan 8.210 nan 0.000 0.446 109 S N 4.895 120.619 115.700 0.041 0.000 2.478 109 S HA 0.861 5.330 4.470 -0.002 0.000 0.312 109 S C -1.334 173.295 174.600 0.048 0.000 1.094 109 S CA -0.390 57.834 58.200 0.040 0.000 1.081 109 S CB 0.373 63.594 63.200 0.034 0.000 1.007 109 S HN 0.432 nan 8.310 nan 0.000 0.475 110 L N 3.476 124.744 121.223 0.076 0.000 2.327 110 L HA 0.723 5.062 4.340 -0.002 0.000 0.258 110 L C -0.577 176.380 176.870 0.145 0.000 1.024 110 L CA -0.523 54.398 54.840 0.135 0.000 0.825 110 L CB 2.074 44.254 42.059 0.202 0.000 1.386 110 L HN 0.707 nan 8.230 nan 0.000 0.417 111 D N 0.732 121.213 120.400 0.135 0.000 2.970 111 D HA 0.200 4.839 4.640 -0.002 0.000 0.230 111 D C 0.718 176.914 176.300 -0.174 0.000 1.276 111 D CA -0.355 53.623 54.000 -0.037 0.000 0.910 111 D CB 2.152 42.927 40.800 -0.043 0.000 1.590 111 D HN 0.564 nan 8.370 nan 0.000 0.551 112 I N 3.352 123.578 120.570 -0.575 0.000 2.454 112 I HA -0.177 3.992 4.170 -0.002 0.000 0.254 112 I C 0.334 176.285 176.117 -0.277 0.000 1.156 112 I CA 1.205 62.077 61.300 -0.714 0.000 1.433 112 I CB 0.110 37.587 38.000 -0.871 0.000 1.082 112 I HN 0.274 nan 8.210 nan 0.000 0.432 113 N N 1.109 119.695 118.700 -0.191 0.000 2.380 113 N HA 0.298 5.036 4.740 -0.002 0.000 0.255 113 N C -0.169 175.302 175.510 -0.065 0.000 1.158 113 N CA -0.261 52.724 53.050 -0.108 0.000 0.878 113 N CB 0.597 39.027 38.487 -0.096 0.000 1.138 113 N HN 0.252 nan 8.380 nan 0.000 0.509 114 A N 0.704 123.494 122.820 -0.050 0.000 2.386 114 A HA 0.629 4.948 4.320 -0.002 0.000 0.248 114 A C 0.767 178.341 177.584 -0.016 0.000 1.082 114 A CA -0.531 51.493 52.037 -0.021 0.000 0.789 114 A CB 0.236 19.236 19.000 -0.001 0.000 1.025 114 A HN 0.334 nan 8.150 nan 0.000 0.490 115 A N 1.521 124.337 122.820 -0.006 0.000 2.536 115 A HA 0.320 4.639 4.320 -0.002 0.000 0.234 115 A C 0.563 178.149 177.584 0.004 0.000 1.076 115 A CA 0.219 52.257 52.037 0.001 0.000 0.769 115 A CB -0.231 18.778 19.000 0.014 0.000 1.020 115 A HN 0.887 nan 8.150 nan 0.000 0.508 116 Q N 0.399 120.202 119.800 0.005 0.000 2.421 116 Q HA 0.335 4.674 4.340 -0.002 0.000 0.255 116 Q C 0.599 176.623 176.000 0.040 0.000 1.013 116 Q CA 0.403 56.211 55.803 0.009 0.000 0.895 116 Q CB 0.534 29.270 28.738 -0.004 0.000 1.271 116 Q HN 0.804 nan 8.270 nan 0.000 0.460 117 S N -0.019 115.717 115.700 0.060 0.000 2.586 117 S HA 0.151 4.620 4.470 -0.002 0.000 0.274 117 S C 0.765 175.466 174.600 0.169 0.000 1.281 117 S CA -0.152 58.126 58.200 0.130 0.000 1.035 117 S CB 1.042 64.367 63.200 0.209 0.000 0.962 117 S HN 0.680 nan 8.310 nan 0.000 0.512 118 S N 3.949 119.791 115.700 0.237 0.000 2.503 118 S HA 0.101 4.569 4.470 -0.002 0.000 0.217 118 S C 1.658 176.412 174.600 0.257 0.000 0.999 118 S CA -0.034 58.332 58.200 0.276 0.000 0.914 118 S CB -0.651 62.789 63.200 0.399 0.000 0.782 118 S HN 0.747 nan 8.310 nan 0.000 0.520 119 I N 2.826 123.547 120.570 0.251 0.000 2.179 119 I HA -0.193 3.975 4.170 -0.002 0.000 0.242 119 I C 2.914 179.058 176.117 0.045 0.000 1.088 119 I CA 1.520 62.891 61.300 0.118 0.000 1.357 119 I CB -0.471 37.564 38.000 0.057 0.000 1.051 119 I HN 0.453 nan 8.210 nan 0.000 0.409 120 N N 0.018 118.803 118.700 0.142 0.000 2.216 120 N HA -0.239 4.499 4.740 -0.002 0.000 0.183 120 N C 2.079 177.623 175.510 0.057 0.000 1.017 120 N CA 1.032 54.132 53.050 0.083 0.000 0.861 120 N CB -0.115 38.451 38.487 0.131 0.000 0.986 120 N HN 0.471 nan 8.380 nan 0.000 0.428 121 H N 0.886 119.965 119.070 0.014 0.000 2.353 121 H HA -0.049 4.506 4.556 -0.002 0.000 0.300 121 H C 2.210 177.524 175.328 -0.024 0.000 1.090 121 H CA 1.012 57.064 56.048 0.006 0.000 1.327 121 H CB 0.189 29.969 29.762 0.030 0.000 1.383 121 H HN 0.229 nan 8.280 nan 0.000 0.508 122 L N -0.072 121.132 121.223 -0.032 0.000 2.093 122 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 122 L C 2.754 179.515 176.870 -0.181 0.000 1.085 122 L CA 0.619 55.386 54.840 -0.123 0.000 0.755 122 L CB -0.205 41.787 42.059 -0.112 0.000 0.904 122 L HN 0.114 nan 8.230 nan 0.000 0.435 123 V N -1.081 118.699 119.914 -0.224 0.000 2.307 123 V HA -0.259 3.859 4.120 -0.002 0.000 0.245 123 V C 2.538 178.387 176.094 -0.409 0.000 1.045 123 V CA 2.012 64.105 62.300 -0.346 0.000 1.024 123 V CB -0.356 31.212 31.823 -0.425 0.000 0.651 123 V HN 0.370 nan 8.190 nan 0.000 0.449 124 S N 0.628 116.151 115.700 -0.296 0.000 2.400 124 S HA -0.130 4.338 4.470 -0.002 0.000 0.232 124 S C 1.906 176.505 174.600 -0.002 0.000 1.025 124 S CA 1.389 59.526 58.200 -0.104 0.000 0.993 124 S CB -0.510 62.669 63.200 -0.035 0.000 0.808 124 S HN 0.709 nan 8.310 nan 0.000 0.478 125 G N 0.798 109.508 108.800 -0.151 0.000 2.712 125 G HA2 0.057 4.016 3.960 -0.002 0.000 0.212 125 G HA3 0.057 4.016 3.960 -0.002 0.000 0.212 125 G C 0.480 175.370 174.900 -0.017 0.000 1.142 125 G CA 0.211 45.240 45.100 -0.119 0.000 0.789 125 G HN 0.515 nan 8.290 nan 0.000 0.535 126 S N 0.793 116.507 115.700 0.023 0.000 2.537 126 S HA 0.182 4.650 4.470 -0.002 0.000 0.286 126 S C 1.885 176.572 174.600 0.144 0.000 1.299 126 S CA 0.551 58.803 58.200 0.086 0.000 1.067 126 S CB 1.078 64.350 63.200 0.119 0.000 0.864 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 S N 4.351 120.121 115.700 0.116 0.000 2.461 127 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 127 S C 1.498 176.178 174.600 0.134 0.000 1.005 127 S CA 0.552 58.811 58.200 0.098 0.000 0.942 127 S CB -0.731 62.508 63.200 0.065 0.000 0.776 127 S HN 0.909 nan 8.310 nan 0.000 0.514 128 Y N 2.050 122.384 120.300 0.058 0.000 2.133 128 Y HA -0.033 4.516 4.550 -0.001 0.000 0.287 128 Y C 1.924 177.878 175.900 0.090 0.000 1.134 128 Y CA 1.091 59.227 58.100 0.059 0.000 1.133 128 Y CB -0.985 37.511 38.460 0.060 0.000 0.987 128 Y HN 0.255 nan 8.280 nan 0.000 0.502 129 F N 1.503 121.352 119.950 -0.170 0.000 2.043 129 F HA -0.284 4.242 4.527 -0.003 0.000 0.297 129 F C 2.253 177.951 175.800 -0.170 0.000 1.118 129 F CA 2.568 60.438 58.000 -0.216 0.000 1.202 129 F CB -0.716 38.233 39.000 -0.084 0.000 0.965 129 F HN -0.004 nan 8.300 nan 0.000 0.482 130 K N 0.170 120.442 120.400 -0.213 0.000 2.074 130 K HA -0.270 4.049 4.320 -0.002 0.000 0.209 130 K C 2.278 178.716 176.600 -0.270 0.000 1.048 130 K CA 1.958 58.078 56.287 -0.278 0.000 0.926 130 K CB -0.395 32.063 32.500 -0.069 0.000 0.713 130 K HN 0.278 nan 8.250 nan 0.000 0.444 131 K N 1.115 121.403 120.400 -0.188 0.000 2.147 131 K HA -0.158 4.160 4.320 -0.002 0.000 0.205 131 K C 1.576 178.044 176.600 -0.221 0.000 1.049 131 K CA 1.257 57.453 56.287 -0.152 0.000 0.936 131 K CB 0.186 32.649 32.500 -0.063 0.000 0.722 131 K HN -0.054 nan 8.250 nan 0.000 0.446 132 K N 0.232 120.424 120.400 -0.348 0.000 2.155 132 K HA -0.018 4.301 4.320 -0.002 0.000 0.203 132 K C 2.084 178.494 176.600 -0.316 0.000 1.052 132 K CA 0.735 56.822 56.287 -0.332 0.000 0.948 132 K CB -0.103 32.147 32.500 -0.416 0.000 0.728 132 K HN 0.220 nan 8.250 nan 0.000 0.448 133 M N 1.299 120.629 119.600 -0.451 0.000 2.175 133 M HA -0.100 4.379 4.480 -0.002 0.000 0.264 133 M C 1.161 177.321 176.300 -0.233 0.000 1.063 133 M CA 1.364 56.428 55.300 -0.394 0.000 1.119 133 M CB -0.850 31.403 32.600 -0.578 0.000 1.377 133 M HN 0.007 nan 8.290 nan 0.000 0.415 134 D N 0.114 120.392 120.400 -0.204 0.000 2.144 134 D HA -0.161 4.477 4.640 -0.002 0.000 0.199 134 D C 1.972 178.209 176.300 -0.105 0.000 0.984 134 D CA 0.990 54.913 54.000 -0.128 0.000 0.834 134 D CB -0.109 40.629 40.800 -0.102 0.000 0.955 134 D HN 0.501 nan 8.370 nan 0.000 0.465 135 E N -0.049 120.081 120.200 -0.117 0.000 2.046 135 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 135 E C 2.115 178.663 176.600 -0.087 0.000 0.982 135 E CA 0.235 56.581 56.400 -0.090 0.000 0.800 135 E CB -0.013 29.635 29.700 -0.087 0.000 0.756 135 E HN 0.047 nan 8.360 nan 0.000 0.449 136 L N 0.542 121.701 121.223 -0.106 0.000 2.042 136 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 136 L C 1.835 178.662 176.870 -0.073 0.000 1.076 136 L CA 1.624 56.411 54.840 -0.088 0.000 0.749 136 L CB -0.225 41.775 42.059 -0.100 0.000 0.893 136 L HN 0.266 nan 8.230 nan 0.000 0.432 137 C N -0.027 119.225 119.300 -0.079 0.000 2.778 137 C HA 0.215 4.673 4.460 -0.002 0.000 0.294 137 C C 0.771 175.733 174.990 -0.047 0.000 1.331 137 C CA -1.132 57.851 59.018 -0.058 0.000 1.741 137 C CB -1.446 26.260 27.740 -0.057 0.000 2.106 137 C HN 0.387 nan 8.230 nan 0.000 0.603 138 E N 1.330 121.499 120.200 -0.051 0.000 2.529 138 E HA 0.185 4.533 4.350 -0.002 0.000 0.259 138 E C 1.309 177.893 176.600 -0.027 0.000 0.966 138 E CA 1.574 57.951 56.400 -0.039 0.000 0.937 138 E CB 0.237 29.912 29.700 -0.041 0.000 0.923 138 E HN 0.703 nan 8.360 nan 0.000 0.468 139 G N 4.167 112.959 108.800 -0.012 0.000 2.225 139 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.254 139 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.254 139 G C 0.428 175.336 174.900 0.015 0.000 0.988 139 G CA 0.442 45.546 45.100 0.007 0.000 0.625 139 G HN 0.466 nan 8.290 nan 0.000 0.527 140 M N 1.680 121.281 119.600 0.002 0.000 2.250 140 M HA 0.335 4.813 4.480 -0.002 0.000 0.344 140 M C 0.871 177.175 176.300 0.006 0.000 1.150 140 M CA -0.997 54.307 55.300 0.007 0.000 1.147 140 M CB 0.266 32.864 32.600 -0.003 0.000 1.498 140 M HN 0.524 nan 8.290 nan 0.000 0.461 141 N N 1.743 120.450 118.700 0.012 0.000 2.307 141 N HA -0.058 4.681 4.740 -0.002 0.000 0.230 141 N C 0.515 176.027 175.510 0.004 0.000 1.297 141 N CA 0.039 53.094 53.050 0.009 0.000 0.884 141 N CB 0.596 39.090 38.487 0.011 0.000 1.115 141 N HN 0.620 nan 8.380 nan 0.000 0.436 142 R N 0.228 120.730 120.500 0.003 0.000 2.115 142 R HA 0.022 4.361 4.340 -0.002 0.000 0.226 142 R C 1.845 178.147 176.300 0.003 0.000 1.100 142 R CA 1.460 57.561 56.100 0.001 0.000 0.980 142 R CB -0.824 29.478 30.300 0.003 0.000 0.875 142 R HN 0.687 nan 8.270 nan 0.000 0.445 143 S N -0.904 114.799 115.700 0.005 0.000 2.387 143 S HA -0.019 4.449 4.470 -0.002 0.000 0.226 143 S C 1.727 176.331 174.600 0.007 0.000 1.026 143 S CA 1.136 59.340 58.200 0.007 0.000 0.972 143 S CB -0.167 63.037 63.200 0.007 0.000 0.814 143 S HN 0.202 nan 8.310 nan 0.000 0.477 144 V N 1.961 121.878 119.914 0.005 0.000 2.358 144 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 144 V C 2.488 178.582 176.094 -0.000 0.000 1.047 144 V CA 2.126 64.428 62.300 0.004 0.000 1.035 144 V CB -0.576 31.250 31.823 0.004 0.000 0.658 144 V HN 0.520 nan 8.190 nan 0.000 0.452 145 K N 0.133 120.530 120.400 -0.005 0.000 2.057 145 K HA -0.168 4.150 4.320 -0.002 0.000 0.206 145 K C 1.991 178.586 176.600 -0.008 0.000 1.050 145 K CA 1.585 57.862 56.287 -0.016 0.000 0.935 145 K CB -0.125 32.360 32.500 -0.025 0.000 0.715 145 K HN 0.423 nan 8.250 nan 0.000 0.439 146 N N 1.522 120.224 118.700 0.004 0.000 2.106 146 N HA -0.140 4.598 4.740 -0.002 0.000 0.188 146 N C 1.248 176.775 175.510 0.029 0.000 1.029 146 N CA 1.519 54.581 53.050 0.019 0.000 0.848 146 N CB -0.465 38.034 38.487 0.020 0.000 1.007 146 N HN 0.267 nan 8.380 nan 0.000 0.423 147 D N 0.118 120.531 120.400 0.022 0.000 2.097 147 D HA -0.069 4.570 4.640 -0.002 0.000 0.195 147 D C 1.815 178.135 176.300 0.033 0.000 0.989 147 D CA 1.184 55.200 54.000 0.027 0.000 0.827 147 D CB -0.707 40.104 40.800 0.018 0.000 0.966 147 D HN 0.206 nan 8.370 nan 0.000 0.456 148 T N 0.256 114.823 114.554 0.023 0.000 2.652 148 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 148 T C 2.037 176.767 174.700 0.049 0.000 1.039 148 T CA 1.997 64.111 62.100 0.024 0.000 1.153 148 T CB -0.728 68.141 68.868 0.002 0.000 0.863 148 T HN 0.144 nan 8.240 nan 0.000 0.428 149 T N 1.540 116.119 114.554 0.041 0.000 2.665 149 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 149 T C 2.332 177.152 174.700 0.199 0.000 1.035 149 T CA 1.707 63.858 62.100 0.086 0.000 1.151 149 T CB -0.556 68.333 68.868 0.035 0.000 0.862 149 T HN 0.458 nan 8.240 nan 0.000 0.438 150 S N 1.177 116.953 115.700 0.127 0.000 2.383 150 S HA -0.132 4.336 4.470 -0.002 0.000 0.227 150 S C 2.047 176.709 174.600 0.102 0.000 1.026 150 S CA 1.064 59.334 58.200 0.116 0.000 0.981 150 S CB -0.438 62.807 63.200 0.076 0.000 0.818 150 S HN 0.388 nan 8.310 nan 0.000 0.472 151 N N 1.080 119.832 118.700 0.087 0.000 2.142 151 N HA -0.047 4.691 4.740 -0.002 0.000 0.186 151 N C 1.840 177.407 175.510 0.095 0.000 1.023 151 N CA 1.489 54.583 53.050 0.073 0.000 0.852 151 N CB -0.661 37.858 38.487 0.055 0.000 0.998 151 N HN 0.323 nan 8.380 nan 0.000 0.424 152 V N 1.793 121.790 119.914 0.138 0.000 2.343 152 V HA -0.185 3.934 4.120 -0.002 0.000 0.247 152 V C 2.512 178.700 176.094 0.157 0.000 1.051 152 V CA 1.763 64.170 62.300 0.179 0.000 1.036 152 V CB -1.017 30.956 31.823 0.251 0.000 0.654 152 V HN 0.260 nan 8.190 nan 0.000 0.451 153 A N 0.349 123.259 122.820 0.150 0.000 1.908 153 A HA -0.244 4.074 4.320 -0.002 0.000 0.218 153 A C 2.092 179.646 177.584 -0.051 0.000 1.181 153 A CA 2.038 53.994 52.037 -0.135 0.000 0.627 153 A CB -0.679 18.233 19.000 -0.147 0.000 0.818 153 A HN 0.588 nan 8.150 nan 0.000 0.445 154 N N -0.192 118.529 118.700 0.034 0.000 2.309 154 N HA -0.076 4.663 4.740 -0.002 0.000 0.182 154 N C 1.595 177.158 175.510 0.089 0.000 1.018 154 N CA 0.782 53.873 53.050 0.068 0.000 0.876 154 N CB -0.203 38.316 38.487 0.053 0.000 0.972 154 N HN 0.412 nan 8.380 nan 0.000 0.434 155 L N 1.243 122.509 121.223 0.071 0.000 2.049 155 L HA 0.029 4.367 4.340 -0.002 0.000 0.203 155 L C 2.052 178.971 176.870 0.081 0.000 1.074 155 L CA 0.949 55.836 54.840 0.077 0.000 0.749 155 L CB -0.694 41.410 42.059 0.076 0.000 0.907 155 L HN 0.027 nan 8.230 nan 0.000 0.439 156 I N -0.109 120.494 120.570 0.056 0.000 2.151 156 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 156 I C 2.523 178.680 176.117 0.068 0.000 1.080 156 I CA 1.561 62.888 61.300 0.044 0.000 1.339 156 I CB -0.375 37.603 38.000 -0.037 0.000 1.039 156 I HN 0.258 nan 8.210 nan 0.000 0.409 157 S N 0.407 116.133 115.700 0.044 0.000 2.368 157 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 157 S C 1.570 176.225 174.600 0.091 0.000 1.030 157 S CA 1.463 59.706 58.200 0.070 0.000 0.999 157 S CB -0.418 62.863 63.200 0.136 0.000 0.844 157 S HN 0.429 nan 8.310 nan 0.000 0.459 158 D N 1.644 122.144 120.400 0.167 0.000 2.106 158 D HA -0.171 4.468 4.640 -0.002 0.000 0.191 158 D C 2.248 178.636 176.300 0.145 0.000 0.997 158 D CA 1.785 55.887 54.000 0.169 0.000 0.834 158 D CB -0.505 40.380 40.800 0.142 0.000 0.956 158 D HN 0.597 nan 8.370 nan 0.000 0.448 159 Q N 0.000 119.880 119.800 0.133 0.000 2.167 159 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 159 Q C 2.056 178.122 176.000 0.110 0.000 0.970 159 Q CA 1.019 56.891 55.803 0.116 0.000 0.855 159 Q CB -1.192 27.610 28.738 0.107 0.000 0.911 159 Q HN 0.387 nan 8.270 nan 0.000 0.438 160 F N 0.639 120.597 119.950 0.014 0.000 2.126 160 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 160 F C 1.847 177.628 175.800 -0.031 0.000 1.096 160 F CA 1.504 59.502 58.000 -0.003 0.000 1.255 160 F CB -0.384 38.612 39.000 -0.008 0.000 0.997 160 F HN 0.164 nan 8.300 nan 0.000 0.479 161 F N 1.356 121.218 119.950 -0.146 0.000 2.102 161 F HA -0.141 4.384 4.527 -0.002 0.000 0.298 161 F C 2.259 177.899 175.800 -0.266 0.000 1.105 161 F CA 2.153 59.970 58.000 -0.306 0.000 1.239 161 F CB -0.621 38.099 39.000 -0.466 0.000 0.991 161 F HN 0.044 nan 8.300 nan 0.000 0.474 162 E N 0.106 120.293 120.200 -0.021 0.000 2.031 162 E HA -0.252 4.096 4.350 -0.002 0.000 0.193 162 E C 2.080 178.612 176.600 -0.113 0.000 0.994 162 E CA 1.568 57.933 56.400 -0.058 0.000 0.800 162 E CB -0.186 29.543 29.700 0.047 0.000 0.752 162 E HN 0.205 nan 8.360 nan 0.000 0.447 163 K N 0.472 120.789 120.400 -0.137 0.000 2.097 163 K HA -0.047 4.272 4.320 -0.002 0.000 0.206 163 K C 1.502 177.930 176.600 -0.287 0.000 1.049 163 K CA 1.232 57.424 56.287 -0.158 0.000 0.933 163 K CB 0.101 32.517 32.500 -0.141 0.000 0.717 163 K HN 0.078 nan 8.250 nan 0.000 0.442 164 N N -1.356 117.029 118.700 -0.526 0.000 2.257 164 N HA 0.055 4.794 4.740 -0.002 0.000 0.200 164 N C 0.893 176.104 175.510 -0.499 0.000 1.163 164 N CA 0.360 53.066 53.050 -0.574 0.000 0.891 164 N CB 1.218 39.105 38.487 -1.001 0.000 1.067 164 N HN -0.069 nan 8.380 nan 0.000 0.497 165 V N 0.114 119.626 119.914 -0.671 0.000 2.854 165 V HA 0.175 4.294 4.120 -0.002 0.000 0.236 165 V C 0.236 175.961 176.094 -0.614 0.000 1.157 165 V CA 0.508 62.403 62.300 -0.675 0.000 1.187 165 V CB 0.671 31.924 31.823 -0.951 0.000 0.949 165 V HN 0.113 nan 8.190 nan 0.000 0.488 166 Q N -0.749 118.562 119.800 -0.815 0.000 2.364 166 Q HA 0.267 4.606 4.340 -0.002 0.000 0.257 166 Q C -1.892 173.950 176.000 -0.264 0.000 0.956 166 Q CA -0.620 54.932 55.803 -0.418 0.000 0.924 166 Q CB 1.672 30.232 28.738 -0.297 0.000 1.413 166 Q HN 0.419 nan 8.270 nan 0.000 0.418 167 Y N 5.223 125.438 120.300 -0.142 0.000 2.537 167 Y HA 0.454 5.003 4.550 -0.003 0.000 0.339 167 Y C -1.170 174.761 175.900 0.052 0.000 1.066 167 Y CA 0.565 58.640 58.100 -0.041 0.000 1.357 167 Y CB 0.317 38.761 38.460 -0.027 0.000 1.175 167 Y HN 0.600 nan 8.280 nan 0.000 0.525 168 I N 5.352 125.586 120.570 -0.561 0.000 2.686 168 I HA 0.138 4.306 4.170 -0.002 0.000 0.295 168 I C -1.177 174.543 176.117 -0.661 0.000 1.114 168 I CA -1.010 60.028 61.300 -0.438 0.000 1.038 168 I CB 1.999 39.914 38.000 -0.143 0.000 1.238 168 I HN 0.461 nan 8.210 nan 0.000 0.420 169 D N 5.770 125.908 120.400 -0.437 0.000 2.453 169 D HA 0.248 4.887 4.640 -0.002 0.000 0.223 169 D C 0.833 177.033 176.300 -0.167 0.000 1.183 169 D CA 0.136 53.992 54.000 -0.241 0.000 0.933 169 D CB 0.628 41.447 40.800 0.031 0.000 1.038 169 D HN 0.376 nan 8.370 nan 0.000 0.513 170 L N 2.924 124.051 121.223 -0.159 0.000 2.156 170 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 170 L C 2.388 179.218 176.870 -0.067 0.000 1.095 170 L CA 0.684 55.438 54.840 -0.143 0.000 0.770 170 L CB -0.192 41.814 42.059 -0.088 0.000 0.914 170 L HN 0.363 nan 8.230 nan 0.000 0.439 171 K N 0.778 121.168 120.400 -0.016 0.000 2.057 171 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 171 K C 2.240 178.862 176.600 0.036 0.000 1.049 171 K CA 1.391 57.689 56.287 0.018 0.000 0.931 171 K CB 0.039 32.562 32.500 0.038 0.000 0.714 171 K HN 0.102 nan 8.250 nan 0.000 0.440 172 K N 0.519 120.953 120.400 0.056 0.000 2.097 172 K HA -0.155 4.163 4.320 -0.002 0.000 0.206 172 K C 2.181 178.858 176.600 0.128 0.000 1.049 172 K CA 1.007 57.356 56.287 0.104 0.000 0.933 172 K CB -0.076 32.524 32.500 0.167 0.000 0.717 172 K HN 0.102 nan 8.250 nan 0.000 0.442 173 L N 1.549 122.820 121.223 0.080 0.000 2.005 173 L HA -0.127 4.211 4.340 -0.002 0.000 0.207 173 L C 2.173 179.080 176.870 0.061 0.000 1.072 173 L CA 1.592 56.475 54.840 0.071 0.000 0.744 173 L CB -0.446 41.493 42.059 -0.200 0.000 0.895 173 L HN 0.051 nan 8.230 nan 0.000 0.433 174 R N -0.570 119.932 120.500 0.004 0.000 2.117 174 R HA -0.150 4.189 4.340 -0.002 0.000 0.243 174 R C 2.151 178.480 176.300 0.049 0.000 1.143 174 R CA 1.281 57.388 56.100 0.012 0.000 0.968 174 R CB -0.970 29.329 30.300 -0.002 0.000 0.863 174 R HN 0.616 nan 8.270 nan 0.000 0.444 175 G N 0.944 109.775 108.800 0.052 0.000 2.414 175 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.215 175 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.215 175 G C 1.083 176.012 174.900 0.049 0.000 1.188 175 G CA 0.548 45.679 45.100 0.051 0.000 0.783 175 G HN 0.249 nan 8.290 nan 0.000 0.537 176 N N 0.254 118.981 118.700 0.045 0.000 2.519 176 N HA -0.020 4.718 4.740 -0.002 0.000 0.186 176 N C 2.055 177.565 175.510 -0.000 0.000 1.062 176 N CA 0.321 53.350 53.050 -0.034 0.000 0.910 176 N CB -0.153 38.296 38.487 -0.064 0.000 0.958 176 N HN 0.123 nan 8.380 nan 0.000 0.445 177 M N -0.041 119.646 119.600 0.145 0.000 2.080 177 M HA -0.089 4.389 4.480 -0.002 0.000 0.260 177 M C 2.190 178.569 176.300 0.131 0.000 1.068 177 M CA 1.053 56.486 55.300 0.222 0.000 1.109 177 M CB -1.227 31.440 32.600 0.111 0.000 1.342 177 M HN 0.092 nan 8.290 nan 0.000 0.405 178 S N 0.168 115.941 115.700 0.122 0.000 2.387 178 S HA -0.192 4.277 4.470 -0.002 0.000 0.230 178 S C 1.697 176.334 174.600 0.062 0.000 1.035 178 S CA 1.525 59.825 58.200 0.166 0.000 1.014 178 S CB -0.305 63.049 63.200 0.257 0.000 0.836 178 S HN 0.422 nan 8.310 nan 0.000 0.466 179 D N -0.985 119.405 120.400 -0.017 0.000 2.178 179 D HA -0.085 4.553 4.640 -0.002 0.000 0.202 179 D C 1.449 177.657 176.300 -0.153 0.000 0.974 179 D CA 0.945 54.877 54.000 -0.114 0.000 0.841 179 D CB -0.011 40.660 40.800 -0.215 0.000 0.953 179 D HN 0.509 nan 8.370 nan 0.000 0.478 180 Y N 0.714 120.989 120.300 -0.042 0.000 2.263 180 Y HA -0.136 4.413 4.550 -0.002 0.000 0.292 180 Y C 2.394 178.241 175.900 -0.088 0.000 1.130 180 Y CA 0.376 58.440 58.100 -0.060 0.000 1.179 180 Y CB -0.194 38.222 38.460 -0.074 0.000 0.998 180 Y HN 0.004 nan 8.280 nan 0.000 0.532 181 I N -0.495 120.080 120.570 0.008 0.000 2.113 181 I HA -0.259 3.909 4.170 -0.002 0.000 0.238 181 I C 2.103 178.191 176.117 -0.048 0.000 1.070 181 I CA 1.764 62.989 61.300 -0.126 0.000 1.332 181 I CB -1.858 35.867 38.000 -0.457 0.000 1.044 181 I HN 0.137 nan 8.210 nan 0.000 0.402 182 T N 0.904 115.454 114.554 -0.007 0.000 2.977 182 T HA -0.159 4.189 4.350 -0.002 0.000 0.271 182 T C 1.559 176.263 174.700 0.008 0.000 1.105 182 T CA 1.000 63.113 62.100 0.021 0.000 1.116 182 T CB -0.493 68.401 68.868 0.044 0.000 0.878 182 T HN 0.366 nan 8.240 nan 0.000 0.509 183 N N 0.427 119.129 118.700 0.003 0.000 2.270 183 N HA 0.069 4.807 4.740 -0.002 0.000 0.198 183 N C -0.158 175.363 175.510 0.018 0.000 1.117 183 N CA 0.039 53.092 53.050 0.005 0.000 0.845 183 N CB 0.149 38.631 38.487 -0.009 0.000 0.980 183 N HN 0.205 nan 8.380 nan 0.000 0.486 184 L N 1.528 122.761 121.223 0.015 0.000 3.141 184 L HA 0.293 4.632 4.340 -0.002 0.000 0.263 184 L C -0.331 176.543 176.870 0.005 0.000 1.312 184 L CA 0.033 54.881 54.840 0.014 0.000 1.012 184 L CB 0.304 42.373 42.059 0.016 0.000 1.408 184 L HN -0.043 nan 8.230 nan 0.000 0.559 185 E N 0.000 120.204 120.200 0.006 0.000 2.725 185 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 185 E CA 0.000 56.403 56.400 0.005 0.000 0.976 185 E CB 0.000 29.704 29.700 0.007 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440