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 1icu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 D N 2.631 123.023 120.400 -0.013 0.000 2.601 2 D HA -0.074 4.567 4.640 0.001 0.000 0.229 2 D C 0.761 177.052 176.300 -0.014 0.000 1.140 2 D CA 0.402 54.395 54.000 -0.012 0.000 0.862 2 D CB 0.762 41.556 40.800 -0.010 0.000 1.192 2 D HN 0.546 nan 8.370 nan 0.000 0.480 3 I N 3.811 124.372 120.570 -0.015 0.000 2.493 3 I HA -0.116 4.055 4.170 0.001 0.000 0.254 3 I C 1.535 177.643 176.117 -0.014 0.000 1.160 3 I CA 1.000 62.290 61.300 -0.017 0.000 1.445 3 I CB -0.100 37.890 38.000 -0.017 0.000 1.086 3 I HN 0.590 nan 8.210 nan 0.000 0.433 4 I N -0.246 120.318 120.570 -0.010 0.000 2.439 4 I HA -0.178 3.992 4.170 0.001 0.000 0.251 4 I C 2.494 178.606 176.117 -0.008 0.000 1.139 4 I CA 1.127 62.422 61.300 -0.007 0.000 1.438 4 I CB -0.771 37.226 38.000 -0.005 0.000 1.085 4 I HN 0.052 nan 8.210 nan 0.000 0.427 5 S N -0.079 115.616 115.700 -0.009 0.000 2.383 5 S HA -0.101 4.370 4.470 0.001 0.000 0.227 5 S C 2.209 176.803 174.600 -0.010 0.000 1.026 5 S CA 1.087 59.282 58.200 -0.009 0.000 0.981 5 S CB -0.328 62.867 63.200 -0.009 0.000 0.818 5 S HN 0.257 nan 8.310 nan 0.000 0.472 6 V N 2.053 121.958 119.914 -0.014 0.000 2.295 6 V HA -0.184 3.936 4.120 0.001 0.000 0.246 6 V C 2.665 178.749 176.094 -0.016 0.000 1.049 6 V CA 1.701 63.990 62.300 -0.018 0.000 1.024 6 V CB -1.189 30.618 31.823 -0.028 0.000 0.648 6 V HN 0.541 nan 8.190 nan 0.000 0.447 7 A N -0.423 122.388 122.820 -0.015 0.000 1.933 7 A HA -0.116 4.204 4.320 0.001 0.000 0.218 7 A C 2.162 179.743 177.584 -0.005 0.000 1.175 7 A CA 1.642 53.673 52.037 -0.011 0.000 0.628 7 A CB -0.456 18.539 19.000 -0.009 0.000 0.814 7 A HN 0.526 nan 8.150 nan 0.000 0.444 8 L N -1.614 119.606 121.223 -0.004 0.000 2.341 8 L HA -0.015 4.325 4.340 0.001 0.000 0.214 8 L C 2.126 178.995 176.870 -0.002 0.000 1.115 8 L CA 1.001 55.840 54.840 -0.002 0.000 0.820 8 L CB -0.117 41.940 42.059 -0.004 0.000 0.944 8 L HN 0.307 nan 8.230 nan 0.000 0.452 9 K N 0.047 120.446 120.400 -0.001 0.000 2.354 9 K HA 0.076 4.396 4.320 0.001 0.000 0.194 9 K C 0.626 177.242 176.600 0.026 0.000 1.045 9 K CA -0.242 56.045 56.287 0.001 0.000 1.026 9 K CB 0.356 32.853 32.500 -0.004 0.000 0.866 9 K HN 0.275 nan 8.250 nan 0.000 0.530 10 R N 1.836 122.352 120.500 0.027 0.000 2.707 10 R HA 0.121 4.461 4.340 0.001 0.000 0.270 10 R C -0.021 176.337 176.300 0.097 0.000 1.083 10 R CA -0.217 55.909 56.100 0.043 0.000 1.182 10 R CB 0.197 30.485 30.300 -0.019 0.000 1.084 10 R HN 0.065 nan 8.270 nan 0.000 0.528 11 H N -1.808 117.210 119.070 -0.087 0.000 2.981 11 H HA 0.274 4.830 4.556 0.001 0.000 0.327 11 H C -1.541 173.728 175.328 -0.099 0.000 1.342 11 H CA -1.084 54.907 56.048 -0.095 0.000 1.123 11 H CB 1.194 30.877 29.762 -0.131 0.000 1.851 11 H HN 0.557 nan 8.280 nan 0.000 0.531 12 S N 1.413 116.998 115.700 -0.191 0.000 2.405 12 S HA 0.177 4.647 4.470 0.001 0.000 0.291 12 S C -0.123 174.282 174.600 -0.325 0.000 1.137 12 S CA -0.266 57.803 58.200 -0.219 0.000 1.061 12 S CB -0.062 63.102 63.200 -0.060 0.000 1.001 12 S HN 0.516 nan 8.310 nan 0.000 0.507 13 T N 4.855 119.105 114.554 -0.505 0.000 2.888 13 T HA 0.095 4.446 4.350 0.001 0.000 0.301 13 T C 1.227 175.726 174.700 -0.335 0.000 1.001 13 T CA -0.245 61.541 62.100 -0.524 0.000 1.147 13 T CB 0.422 68.791 68.868 -0.830 0.000 0.931 13 T HN 0.393 nan 8.240 nan 0.000 0.541 14 K N 1.250 121.460 120.400 -0.317 0.000 2.352 14 K HA 0.382 4.702 4.320 0.001 0.000 0.194 14 K C 0.486 177.047 176.600 -0.065 0.000 1.038 14 K CA 0.113 56.280 56.287 -0.201 0.000 1.023 14 K CB 0.701 32.918 32.500 -0.473 0.000 0.840 14 K HN 0.634 nan 8.250 nan 0.000 0.519 15 A N 0.786 123.507 122.820 -0.166 0.000 2.517 15 A HA 0.669 4.989 4.320 0.001 0.000 0.297 15 A C -1.432 176.052 177.584 -0.167 0.000 1.050 15 A CA -0.703 51.324 52.037 -0.017 0.000 0.694 15 A CB 0.761 19.796 19.000 0.059 0.000 1.277 15 A HN 0.010 nan 8.150 nan 0.000 0.400 16 F N 0.845 120.835 119.950 0.067 0.000 2.507 16 F HA 0.467 4.994 4.527 0.000 0.000 0.327 16 F C 0.368 176.200 175.800 0.054 0.000 1.068 16 F CA -0.402 57.637 58.000 0.066 0.000 0.965 16 F CB 1.699 40.724 39.000 0.043 0.000 1.192 16 F HN 0.560 nan 8.300 nan 0.000 0.476 17 D N 1.617 122.154 120.400 0.229 0.000 2.380 17 D HA 0.291 4.931 4.640 0.001 0.000 0.230 17 D C 0.747 177.132 176.300 0.142 0.000 1.154 17 D CA 0.016 54.095 54.000 0.132 0.000 0.859 17 D CB 1.560 42.398 40.800 0.063 0.000 1.045 17 D HN 0.645 nan 8.370 nan 0.000 0.495 18 A N 2.993 125.878 122.820 0.108 0.000 2.125 18 A HA -0.140 4.180 4.320 0.001 0.000 0.219 18 A C 1.891 179.507 177.584 0.054 0.000 1.156 18 A CA 1.527 53.609 52.037 0.075 0.000 0.671 18 A CB -0.243 18.789 19.000 0.054 0.000 0.794 18 A HN 0.548 nan 8.150 nan 0.000 0.459 19 S N -1.165 114.564 115.700 0.048 0.000 2.575 19 S HA 0.174 4.644 4.470 0.001 0.000 0.215 19 S C 0.466 175.086 174.600 0.032 0.000 0.966 19 S CA -0.209 58.008 58.200 0.029 0.000 0.911 19 S CB -0.080 63.128 63.200 0.014 0.000 0.780 19 S HN 0.454 nan 8.310 nan 0.000 0.514 20 K N 2.072 122.511 120.400 0.065 0.000 2.334 20 K HA 0.396 4.716 4.320 0.001 0.000 0.265 20 K C -0.640 176.066 176.600 0.177 0.000 1.039 20 K CA -0.580 55.757 56.287 0.084 0.000 0.920 20 K CB 0.924 33.461 32.500 0.062 0.000 1.160 20 K HN 0.037 nan 8.250 nan 0.000 0.451 21 K N 2.139 122.620 120.400 0.134 0.000 2.123 21 K HA 0.365 4.685 4.320 0.001 0.000 0.248 21 K C 0.052 176.762 176.600 0.184 0.000 0.969 21 K CA -1.100 55.279 56.287 0.154 0.000 0.882 21 K CB 1.174 33.733 32.500 0.099 0.000 1.080 21 K HN 0.231 nan 8.250 nan 0.000 0.441 22 L N 1.209 122.543 121.223 0.184 0.000 2.452 22 L HA 0.090 4.430 4.340 0.001 0.000 0.267 22 L C 1.151 178.067 176.870 0.076 0.000 1.188 22 L CA 0.431 55.328 54.840 0.094 0.000 0.821 22 L CB 0.158 42.169 42.059 -0.079 0.000 1.102 22 L HN 0.769 nan 8.230 nan 0.000 0.470 23 T N -0.016 114.563 114.554 0.041 0.000 2.813 23 T HA 0.220 4.570 4.350 0.001 0.000 0.297 23 T C -1.686 173.018 174.700 0.006 0.000 1.036 23 T CA -1.242 60.873 62.100 0.026 0.000 1.044 23 T CB 0.598 69.474 68.868 0.013 0.000 0.993 23 T HN 0.558 nan 8.240 nan 0.000 0.535 24 P HA -0.126 nan 4.420 nan 0.000 0.218 24 P C 1.292 178.580 177.300 -0.020 0.000 1.149 24 P CA 1.151 64.254 63.100 0.004 0.000 0.817 24 P CB 0.147 31.852 31.700 0.008 0.000 0.785 25 E N 0.561 120.747 120.200 -0.023 0.000 2.047 25 E HA -0.206 4.145 4.350 0.001 0.000 0.191 25 E C 2.145 178.711 176.600 -0.058 0.000 0.987 25 E CA 1.017 57.397 56.400 -0.035 0.000 0.799 25 E CB -0.270 29.413 29.700 -0.028 0.000 0.752 25 E HN 0.250 nan 8.360 nan 0.000 0.449 26 Q N 0.051 119.810 119.800 -0.067 0.000 2.119 26 Q HA -0.102 4.238 4.340 0.001 0.000 0.201 26 Q C 2.210 178.112 176.000 -0.163 0.000 0.972 26 Q CA 1.182 56.921 55.803 -0.106 0.000 0.847 26 Q CB -0.128 28.550 28.738 -0.099 0.000 0.903 26 Q HN 0.349 nan 8.270 nan 0.000 0.433 27 A N 1.121 123.833 122.820 -0.181 0.000 1.908 27 A HA -0.258 4.063 4.320 0.001 0.000 0.218 27 A C 1.962 179.458 177.584 -0.147 0.000 1.181 27 A CA 1.784 53.666 52.037 -0.258 0.000 0.627 27 A CB -0.385 18.536 19.000 -0.132 0.000 0.818 27 A HN 0.270 nan 8.150 nan 0.000 0.445 28 E N -0.050 120.098 120.200 -0.088 0.000 2.107 28 E HA -0.144 4.206 4.350 0.001 0.000 0.191 28 E C 2.165 178.725 176.600 -0.066 0.000 0.982 28 E CA 1.468 57.832 56.400 -0.061 0.000 0.809 28 E CB -0.302 29.374 29.700 -0.040 0.000 0.756 28 E HN 0.713 nan 8.360 nan 0.000 0.459 29 Q N 0.027 119.780 119.800 -0.078 0.000 2.124 29 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 29 Q C 2.431 178.387 176.000 -0.073 0.000 0.977 29 Q CA 1.808 57.565 55.803 -0.076 0.000 0.850 29 Q CB -0.448 28.236 28.738 -0.089 0.000 0.901 29 Q HN 0.581 nan 8.270 nan 0.000 0.429 30 I N -1.719 118.800 120.570 -0.086 0.000 2.493 30 I HA -0.188 3.982 4.170 0.001 0.000 0.254 30 I C 1.702 177.824 176.117 0.009 0.000 1.160 30 I CA 1.253 62.553 61.300 0.000 0.000 1.445 30 I CB -0.243 37.772 38.000 0.025 0.000 1.086 30 I HN -0.022 nan 8.210 nan 0.000 0.433 31 K N 1.115 121.463 120.400 -0.086 0.000 2.155 31 K HA -0.039 4.281 4.320 0.001 0.000 0.203 31 K C 2.090 178.623 176.600 -0.111 0.000 1.052 31 K CA 1.786 57.979 56.287 -0.156 0.000 0.948 31 K CB -0.286 32.142 32.500 -0.120 0.000 0.728 31 K HN 0.358 nan 8.250 nan 0.000 0.448 32 T N 1.993 116.532 114.554 -0.025 0.000 2.788 32 T HA -0.110 4.240 4.350 0.001 0.000 0.268 32 T C 1.687 176.445 174.700 0.097 0.000 1.044 32 T CA 0.814 62.959 62.100 0.074 0.000 1.139 32 T CB -0.108 68.777 68.868 0.029 0.000 0.867 32 T HN -0.011 nan 8.240 nan 0.000 0.454 33 L N 0.702 121.941 121.223 0.027 0.000 2.017 33 L HA -0.005 4.335 4.340 0.001 0.000 0.208 33 L C 2.207 179.057 176.870 -0.034 0.000 1.073 33 L CA 1.379 56.251 54.840 0.053 0.000 0.745 33 L CB -1.242 40.882 42.059 0.108 0.000 0.894 33 L HN 0.199 nan 8.230 nan 0.000 0.432 34 L N -0.751 120.317 121.223 -0.259 0.000 2.012 34 L HA -0.245 4.096 4.340 0.001 0.000 0.210 34 L C 2.646 179.126 176.870 -0.650 0.000 1.073 34 L CA 1.780 56.123 54.840 -0.829 0.000 0.748 34 L CB -1.178 40.000 42.059 -1.469 0.000 0.891 34 L HN 0.486 nan 8.230 nan 0.000 0.431 35 Q N -1.645 117.962 119.800 -0.322 0.000 2.079 35 Q HA -0.221 4.120 4.340 0.001 0.000 0.200 35 Q C 1.686 177.605 176.000 -0.134 0.000 0.974 35 Q CA 1.607 57.325 55.803 -0.142 0.000 0.840 35 Q CB -0.158 28.491 28.738 -0.148 0.000 0.898 35 Q HN 0.528 nan 8.270 nan 0.000 0.430 36 Y N 0.568 120.882 120.300 0.025 0.000 2.471 36 Y HA 0.187 4.737 4.550 0.000 0.000 0.286 36 Y C 0.836 176.800 175.900 0.106 0.000 1.188 36 Y CA -0.007 58.138 58.100 0.076 0.000 1.286 36 Y CB 0.461 38.941 38.460 0.033 0.000 1.072 36 Y HN 0.009 nan 8.280 nan 0.000 0.517 37 S N 2.398 118.202 115.700 0.174 0.000 2.568 37 S HA 0.118 4.588 4.470 0.001 0.000 0.282 37 S C -2.042 172.762 174.600 0.340 0.000 1.338 37 S CA -1.334 56.977 58.200 0.186 0.000 1.045 37 S CB 0.395 63.618 63.200 0.038 0.000 0.873 37 S HN 0.091 nan 8.310 nan 0.000 0.516 38 P HA 0.401 nan 4.420 nan 0.000 0.278 38 P C -1.238 176.240 177.300 0.297 0.000 1.266 38 P CA -0.517 62.729 63.100 0.244 0.000 0.807 38 P CB 1.060 32.852 31.700 0.154 0.000 1.094 39 S N -2.045 113.745 115.700 0.150 0.000 2.552 39 S HA 0.287 4.757 4.470 0.001 0.000 0.272 39 S C -0.568 174.014 174.600 -0.031 0.000 1.150 39 S CA -0.847 57.372 58.200 0.031 0.000 0.849 39 S CB 0.697 63.775 63.200 -0.202 0.000 1.113 39 S HN 0.419 nan 8.310 nan 0.000 0.458 40 S N 2.083 117.740 115.700 -0.071 0.000 2.596 40 S HA 0.336 4.807 4.470 0.001 0.000 0.298 40 S C 1.322 175.948 174.600 0.043 0.000 1.255 40 S CA 1.192 59.405 58.200 0.021 0.000 1.083 40 S CB -1.123 62.154 63.200 0.129 0.000 0.837 40 S HN 2.455 nan 8.310 nan 0.000 0.499 41 T N 1.995 116.599 114.554 0.084 0.000 5.060 41 T HA -0.317 4.034 4.350 0.001 0.000 0.309 41 T C 0.346 175.086 174.700 0.066 0.000 1.248 41 T CA 1.524 63.691 62.100 0.112 0.000 2.322 41 T CB -2.734 66.275 68.868 0.235 0.000 1.982 41 T HN 1.301 nan 8.240 nan 0.000 0.955 42 N N -0.221 118.485 118.700 0.012 0.000 2.725 42 N HA -0.243 4.497 4.740 0.001 0.000 0.249 42 N C 1.067 176.531 175.510 -0.076 0.000 1.103 42 N CA 2.024 55.061 53.050 -0.022 0.000 0.707 42 N CB -1.485 37.010 38.487 0.013 0.000 1.043 42 N HN 1.275 nan 8.380 nan 0.000 0.553 43 S N -0.804 114.824 115.700 -0.120 0.000 2.447 43 S HA -0.165 4.305 4.470 0.001 0.000 0.233 43 S C 0.703 175.180 174.600 -0.205 0.000 1.006 43 S CA 1.121 59.253 58.200 -0.113 0.000 0.957 43 S CB -0.272 62.811 63.200 -0.195 0.000 0.773 43 S HN 0.527 nan 8.310 nan 0.000 0.507 44 Q N 1.520 120.948 119.800 -0.620 0.000 2.417 44 Q HA -0.115 4.225 4.340 0.001 0.000 0.350 44 Q C -2.189 173.222 176.000 -0.982 0.000 1.364 44 Q CA 0.484 55.490 55.803 -1.327 0.000 1.024 44 Q CB -1.539 26.849 28.738 -0.584 0.000 1.235 44 Q HN 0.601 nan 8.270 nan 0.000 0.388 45 P HA 0.007 nan 4.420 nan 0.000 0.228 45 P C -0.962 176.151 177.300 -0.313 0.000 1.748 45 P CA 0.337 63.087 63.100 -0.583 0.000 0.909 45 P CB -0.705 30.689 31.700 -0.511 0.000 1.882 46 W N -0.530 120.683 121.300 -0.145 0.000 3.047 46 W HA 0.707 5.368 4.660 0.001 0.000 0.341 46 W C -1.666 174.616 176.519 -0.394 0.000 1.225 46 W CA -1.429 55.761 57.345 -0.259 0.000 1.150 46 W CB 0.240 29.462 29.460 -0.398 0.000 1.470 46 W HN -0.008 nan 8.180 nan 0.000 0.578 47 H N -0.106 118.665 119.070 -0.498 0.000 2.974 47 H HA 0.650 5.207 4.556 0.001 0.000 0.366 47 H C -1.921 172.833 175.328 -0.956 0.000 1.155 47 H CA -1.172 54.418 56.048 -0.763 0.000 1.186 47 H CB 1.443 30.625 29.762 -0.966 0.000 1.799 47 H HN 0.301 nan 8.280 nan 0.000 0.541 48 F N 4.193 123.675 119.950 -0.780 0.000 2.520 48 F HA 0.486 5.013 4.527 0.000 0.000 0.322 48 F C -0.419 175.025 175.800 -0.593 0.000 1.103 48 F CA -0.817 56.771 58.000 -0.687 0.000 0.926 48 F CB 1.410 39.953 39.000 -0.762 0.000 1.154 48 F HN 0.284 nan 8.300 nan 0.000 0.453 49 I N 3.630 124.004 120.570 -0.327 0.000 2.355 49 I HA 0.386 4.556 4.170 0.001 0.000 0.288 49 I C -1.002 174.924 176.117 -0.317 0.000 0.999 49 I CA -0.849 60.251 61.300 -0.333 0.000 1.163 49 I CB 1.571 39.262 38.000 -0.516 0.000 1.316 49 I HN 0.248 nan 8.210 nan 0.000 0.454 50 V N 6.149 125.921 119.914 -0.236 0.000 2.311 50 V HA 0.487 4.608 4.120 0.001 0.000 0.275 50 V C 0.504 176.520 176.094 -0.129 0.000 1.022 50 V CA -0.548 61.641 62.300 -0.185 0.000 0.830 50 V CB 1.215 32.953 31.823 -0.142 0.000 1.012 50 V HN 0.801 nan 8.190 nan 0.000 0.452 51 A N 3.749 126.485 122.820 -0.140 0.000 2.252 51 A HA 0.626 4.946 4.320 0.001 0.000 0.309 51 A C 0.926 178.397 177.584 -0.188 0.000 1.285 51 A CA 0.178 52.141 52.037 -0.124 0.000 0.900 51 A CB 0.757 19.696 19.000 -0.102 0.000 1.157 51 A HN 1.000 nan 8.150 nan 0.000 0.536 52 S N 1.036 116.596 115.700 -0.234 0.000 2.554 52 S HA 0.097 4.567 4.470 0.001 0.000 0.227 52 S C 0.888 175.325 174.600 -0.271 0.000 1.050 52 S CA 0.629 58.559 58.200 -0.451 0.000 0.927 52 S CB -0.517 62.340 63.200 -0.571 0.000 0.859 52 S HN 1.021 nan 8.310 nan 0.000 0.494 53 T N 0.342 114.805 114.554 -0.151 0.000 2.899 53 T HA 0.423 4.774 4.350 0.001 0.000 0.284 53 T C 0.880 175.534 174.700 -0.077 0.000 1.004 53 T CA -0.159 61.884 62.100 -0.096 0.000 1.043 53 T CB 1.589 70.424 68.868 -0.056 0.000 1.013 53 T HN 0.319 nan 8.240 nan 0.000 0.518 54 E N 0.986 121.151 120.200 -0.057 0.000 2.085 54 E HA -0.264 4.086 4.350 0.001 0.000 0.194 54 E C 1.946 178.528 176.600 -0.031 0.000 0.994 54 E CA 1.700 58.075 56.400 -0.043 0.000 0.801 54 E CB -0.095 29.587 29.700 -0.030 0.000 0.743 54 E HN 0.834 nan 8.360 nan 0.000 0.453 55 E N 0.147 120.332 120.200 -0.025 0.000 2.106 55 E HA -0.130 4.221 4.350 0.001 0.000 0.192 55 E C 2.136 178.734 176.600 -0.004 0.000 0.984 55 E CA 1.293 57.683 56.400 -0.017 0.000 0.806 55 E CB -0.645 29.045 29.700 -0.017 0.000 0.750 55 E HN 0.359 nan 8.360 nan 0.000 0.458 56 G N 1.618 110.419 108.800 0.001 0.000 2.404 56 G HA2 -0.258 3.703 3.960 0.001 0.000 0.215 56 G HA3 -0.258 3.703 3.960 0.001 0.000 0.215 56 G C 1.691 176.616 174.900 0.043 0.000 1.174 56 G CA 0.914 46.040 45.100 0.042 0.000 0.780 56 G HN 0.249 nan 8.290 nan 0.000 0.537 57 K N 0.564 120.953 120.400 -0.018 0.000 2.148 57 K HA 0.144 4.464 4.320 0.001 0.000 0.204 57 K C 2.824 179.419 176.600 -0.010 0.000 1.050 57 K CA 0.920 57.185 56.287 -0.035 0.000 0.942 57 K CB -0.166 32.289 32.500 -0.074 0.000 0.724 57 K HN 0.262 nan 8.250 nan 0.000 0.446 58 A N 1.240 124.057 122.820 -0.005 0.000 1.933 58 A HA -0.161 4.159 4.320 0.001 0.000 0.218 58 A C 1.969 179.559 177.584 0.010 0.000 1.175 58 A CA 1.288 53.324 52.037 -0.001 0.000 0.628 58 A CB -0.304 18.691 19.000 -0.008 0.000 0.814 58 A HN 0.185 nan 8.150 nan 0.000 0.444 59 R N -0.719 119.794 120.500 0.021 0.000 2.092 59 R HA -0.060 4.281 4.340 0.001 0.000 0.231 59 R C 1.988 178.352 176.300 0.107 0.000 1.119 59 R CA 1.417 57.519 56.100 0.003 0.000 0.970 59 R CB -0.432 29.824 30.300 -0.073 0.000 0.864 59 R HN 0.408 nan 8.270 nan 0.000 0.440 60 V N 0.857 120.874 119.914 0.171 0.000 2.379 60 V HA -0.167 3.954 4.120 0.001 0.000 0.245 60 V C 2.386 178.507 176.094 0.046 0.000 1.044 60 V CA 1.796 64.180 62.300 0.140 0.000 1.036 60 V CB -0.659 31.169 31.823 0.009 0.000 0.664 60 V HN 0.368 nan 8.190 nan 0.000 0.453 61 A N -0.261 122.570 122.820 0.020 0.000 2.076 61 A HA -0.244 4.076 4.320 0.001 0.000 0.220 61 A C 2.240 179.850 177.584 0.042 0.000 1.160 61 A CA 1.749 53.793 52.037 0.012 0.000 0.653 61 A CB -0.492 18.510 19.000 0.004 0.000 0.801 61 A HN 0.555 nan 8.150 nan 0.000 0.455 62 K N 0.391 120.820 120.400 0.050 0.000 2.211 62 K HA -0.132 4.189 4.320 0.001 0.000 0.204 62 K C 2.104 178.761 176.600 0.096 0.000 1.047 62 K CA 1.489 57.810 56.287 0.058 0.000 0.935 62 K CB -0.195 32.326 32.500 0.035 0.000 0.728 62 K HN 0.699 nan 8.250 nan 0.000 0.452 63 S N 0.251 116.024 115.700 0.122 0.000 2.561 63 S HA 0.037 4.507 4.470 0.001 0.000 0.225 63 S C 1.243 175.978 174.600 0.224 0.000 0.977 63 S CA 0.358 58.675 58.200 0.194 0.000 0.926 63 S CB 0.148 63.512 63.200 0.272 0.000 0.769 63 S HN 0.196 nan 8.310 nan 0.000 0.533 64 A N 1.171 124.088 122.820 0.162 0.000 3.202 64 A HA 0.791 5.111 4.320 0.001 0.000 0.258 64 A C 0.679 178.384 177.584 0.203 0.000 1.572 64 A CA -0.185 51.959 52.037 0.178 0.000 1.241 64 A CB -0.960 18.081 19.000 0.068 0.000 1.127 64 A HN 0.702 nan 8.150 nan 0.000 0.648 65 A N -0.511 122.451 122.820 0.238 0.000 2.298 65 A HA 0.839 5.159 4.320 0.001 0.000 0.302 65 A C 1.405 179.069 177.584 0.134 0.000 1.177 65 A CA 0.178 52.314 52.037 0.164 0.000 0.912 65 A CB -0.391 18.684 19.000 0.124 0.000 1.331 65 A HN 2.090 nan 8.150 nan 0.000 0.504 66 G N 0.501 109.338 108.800 0.060 0.000 2.698 66 G HA2 -0.379 3.582 3.960 0.001 0.000 0.337 66 G HA3 -0.379 3.582 3.960 0.001 0.000 0.337 66 G C 0.679 175.547 174.900 -0.054 0.000 1.286 66 G CA 0.763 45.855 45.100 -0.013 0.000 1.000 66 G HN 0.857 nan 8.290 nan 0.000 0.547 67 N N 0.695 119.249 118.700 -0.243 0.000 2.666 67 N HA -0.005 4.736 4.740 0.001 0.000 0.194 67 N C 0.847 176.278 175.510 -0.130 0.000 1.220 67 N CA 1.265 54.152 53.050 -0.273 0.000 0.928 67 N CB -0.138 38.068 38.487 -0.468 0.000 0.997 67 N HN 0.576 nan 8.380 nan 0.000 0.447 68 Y N -1.722 118.744 120.300 0.277 0.000 2.641 68 Y HA 0.200 4.751 4.550 0.001 0.000 0.248 68 Y C 1.646 177.619 175.900 0.122 0.000 1.170 68 Y CA -0.722 57.539 58.100 0.268 0.000 1.201 68 Y CB -0.397 38.117 38.460 0.089 0.000 1.232 68 Y HN -0.203 nan 8.280 nan 0.000 0.537 69 V N 1.410 121.517 119.914 0.322 0.000 2.660 69 V HA -0.329 3.791 4.120 0.001 0.000 0.257 69 V C 2.109 178.340 176.094 0.228 0.000 1.088 69 V CA 2.391 64.823 62.300 0.220 0.000 1.106 69 V CB -0.644 31.286 31.823 0.180 0.000 0.686 69 V HN 0.477 nan 8.190 nan 0.000 0.481 70 F N 0.673 120.714 119.950 0.151 0.000 2.365 70 F HA 0.044 4.571 4.527 0.001 0.000 0.300 70 F C 1.782 177.679 175.800 0.160 0.000 1.090 70 F CA 1.333 59.422 58.000 0.148 0.000 1.408 70 F CB -1.171 37.919 39.000 0.151 0.000 1.060 70 F HN 0.222 nan 8.300 nan 0.000 0.534 71 N N 0.691 119.090 118.700 -0.502 0.000 2.373 71 N HA -0.065 4.675 4.740 0.001 0.000 0.181 71 N C 1.762 177.208 175.510 -0.107 0.000 1.082 71 N CA 0.700 53.537 53.050 -0.356 0.000 0.885 71 N CB -0.211 37.973 38.487 -0.504 0.000 0.977 71 N HN 0.617 nan 8.380 nan 0.000 0.462 72 E N 1.613 121.792 120.200 -0.036 0.000 2.058 72 E HA -0.127 4.224 4.350 0.001 0.000 0.194 72 E C 1.620 178.236 176.600 0.026 0.000 0.997 72 E CA 0.988 57.395 56.400 0.012 0.000 0.801 72 E CB 0.163 29.893 29.700 0.049 0.000 0.746 72 E HN 0.166 nan 8.360 nan 0.000 0.450 73 R N 0.263 120.799 120.500 0.060 0.000 2.152 73 R HA -0.100 4.241 4.340 0.001 0.000 0.232 73 R C 2.328 178.685 176.300 0.095 0.000 1.117 73 R CA 1.201 57.349 56.100 0.079 0.000 0.981 73 R CB -0.065 30.300 30.300 0.108 0.000 0.870 73 R HN 0.181 nan 8.270 nan 0.000 0.451 74 K N 0.261 120.724 120.400 0.105 0.000 2.026 74 K HA -0.079 4.241 4.320 0.001 0.000 0.208 74 K C 2.111 178.682 176.600 -0.049 0.000 1.048 74 K CA 1.489 57.872 56.287 0.160 0.000 0.929 74 K CB -0.085 32.521 32.500 0.176 0.000 0.713 74 K HN 0.117 nan 8.250 nan 0.000 0.439 75 M N 0.578 120.136 119.600 -0.071 0.000 2.296 75 M HA -0.123 4.358 4.480 0.001 0.000 0.265 75 M C 1.941 178.176 176.300 -0.108 0.000 1.064 75 M CA 1.393 56.618 55.300 -0.125 0.000 1.109 75 M CB -0.176 32.365 32.600 -0.098 0.000 1.396 75 M HN 0.116 nan 8.290 nan 0.000 0.430 76 L N -0.684 120.508 121.223 -0.051 0.000 2.209 76 L HA -0.093 4.247 4.340 0.001 0.000 0.207 76 L C 1.464 178.317 176.870 -0.029 0.000 1.094 76 L CA 0.534 55.355 54.840 -0.032 0.000 0.790 76 L CB -0.368 41.692 42.059 0.003 0.000 0.932 76 L HN 0.206 nan 8.230 nan 0.000 0.447 77 D N 0.400 120.797 120.400 -0.004 0.000 2.327 77 D HA 0.113 4.754 4.640 0.001 0.000 0.205 77 D C 1.046 177.345 176.300 -0.001 0.000 0.989 77 D CA 0.301 54.326 54.000 0.042 0.000 0.873 77 D CB 0.176 41.062 40.800 0.145 0.000 0.955 77 D HN 0.161 nan 8.370 nan 0.000 0.515 78 A N 0.521 123.210 122.820 -0.219 0.000 2.406 78 A HA 0.189 4.510 4.320 0.001 0.000 0.243 78 A C 1.673 179.152 177.584 -0.176 0.000 1.082 78 A CA 0.180 51.965 52.037 -0.420 0.000 0.786 78 A CB 0.706 19.114 19.000 -0.987 0.000 1.029 78 A HN 0.050 nan 8.150 nan 0.000 0.495 79 S N 0.073 115.732 115.700 -0.069 0.000 2.355 79 S HA -0.065 4.406 4.470 0.001 0.000 0.222 79 S C 0.571 175.126 174.600 -0.075 0.000 1.031 79 S CA 1.509 59.722 58.200 0.022 0.000 0.993 79 S CB -0.392 62.925 63.200 0.196 0.000 0.859 79 S HN 0.806 nan 8.310 nan 0.000 0.453 80 H N -1.345 117.645 119.070 -0.135 0.000 2.768 80 H HA 0.666 5.223 4.556 0.001 0.000 0.371 80 H C -1.298 173.927 175.328 -0.171 0.000 1.151 80 H CA -0.538 55.434 56.048 -0.127 0.000 1.165 80 H CB 1.959 31.666 29.762 -0.091 0.000 1.722 80 H HN 0.023 nan 8.280 nan 0.000 0.543 81 V N 3.234 123.104 119.914 -0.074 0.000 2.525 81 V HA 0.302 4.422 4.120 0.001 0.000 0.299 81 V C -0.653 175.341 176.094 -0.166 0.000 1.034 81 V CA -0.783 61.435 62.300 -0.137 0.000 0.863 81 V CB 1.809 33.530 31.823 -0.171 0.000 0.999 81 V HN 0.504 nan 8.190 nan 0.000 0.423 82 V N 5.605 125.406 119.914 -0.188 0.000 2.394 82 V HA 0.443 4.563 4.120 0.001 0.000 0.282 82 V C -0.061 175.840 176.094 -0.321 0.000 1.031 82 V CA -0.597 61.496 62.300 -0.345 0.000 0.881 82 V CB 1.849 33.320 31.823 -0.587 0.000 0.982 82 V HN 0.598 nan 8.190 nan 0.000 0.451 83 V N 5.816 125.502 119.914 -0.379 0.000 2.350 83 V HA 0.417 4.538 4.120 0.001 0.000 0.276 83 V C -0.363 175.556 176.094 -0.292 0.000 1.028 83 V CA -0.369 61.750 62.300 -0.302 0.000 0.860 83 V CB 0.971 32.577 31.823 -0.361 0.000 0.990 83 V HN 0.656 nan 8.190 nan 0.000 0.453 84 F N 3.741 123.563 119.950 -0.214 0.000 2.424 84 F HA 0.449 4.977 4.527 0.000 0.000 0.356 84 F C 0.613 176.339 175.800 -0.122 0.000 1.110 84 F CA -0.138 57.775 58.000 -0.146 0.000 1.161 84 F CB 0.792 39.684 39.000 -0.180 0.000 1.115 84 F HN 0.400 nan 8.300 nan 0.000 0.507 85 C N 2.655 121.942 119.300 -0.021 0.000 2.561 85 C HA 0.903 5.364 4.460 0.001 0.000 0.319 85 C C 0.140 175.194 174.990 0.105 0.000 1.198 85 C CA -0.954 58.087 59.018 0.037 0.000 1.665 85 C CB 0.943 28.668 27.740 -0.025 0.000 2.258 85 C HN 0.909 nan 8.230 nan 0.000 0.493 86 A N 1.984 124.898 122.820 0.155 0.000 2.340 86 A HA 0.685 5.005 4.320 0.001 0.000 0.331 86 A C -0.431 177.188 177.584 0.058 0.000 1.140 86 A CA -0.560 51.547 52.037 0.117 0.000 0.801 86 A CB 0.564 19.613 19.000 0.082 0.000 1.234 86 A HN 0.892 nan 8.150 nan 0.000 0.469 87 K N 0.228 120.531 120.400 -0.162 0.000 2.380 87 K HA 0.173 4.493 4.320 0.001 0.000 0.267 87 K C 1.175 177.584 176.600 -0.318 0.000 0.990 87 K CA 0.785 56.748 56.287 -0.541 0.000 0.946 87 K CB 0.469 32.530 32.500 -0.733 0.000 0.937 87 K HN 0.835 nan 8.250 nan 0.000 0.491 88 T N -1.721 112.630 114.554 -0.339 0.000 3.057 88 T HA 0.257 4.608 4.350 0.001 0.000 0.254 88 T C 0.347 174.961 174.700 -0.142 0.000 1.094 88 T CA -0.047 61.950 62.100 -0.172 0.000 1.088 88 T CB 0.304 69.093 68.868 -0.133 0.000 0.934 88 T HN 0.541 nan 8.240 nan 0.000 0.497 89 A N 0.758 123.458 122.820 -0.200 0.000 2.594 89 A HA 0.704 5.024 4.320 0.001 0.000 0.296 89 A C -1.202 176.290 177.584 -0.155 0.000 1.061 89 A CA -0.976 50.984 52.037 -0.127 0.000 0.689 89 A CB 1.259 20.204 19.000 -0.091 0.000 1.280 89 A HN 0.215 nan 8.150 nan 0.000 0.406 90 M N 3.500 123.061 119.600 -0.065 0.000 2.077 90 M HA 0.342 4.822 4.480 0.001 0.000 0.348 90 M C -0.539 175.768 176.300 0.013 0.000 1.252 90 M CA -0.819 54.465 55.300 -0.027 0.000 1.096 90 M CB -0.076 32.581 32.600 0.096 0.000 1.568 90 M HN 0.707 nan 8.290 nan 0.000 0.456 91 D N 2.652 123.068 120.400 0.028 0.000 2.272 91 D HA 0.224 4.864 4.640 0.001 0.000 0.247 91 D C -0.483 175.883 176.300 0.109 0.000 0.990 91 D CA -0.534 53.498 54.000 0.054 0.000 0.931 91 D CB 1.061 41.884 40.800 0.038 0.000 1.195 91 D HN 0.466 nan 8.370 nan 0.000 0.477 92 D N 0.676 121.123 120.400 0.078 0.000 2.218 92 D HA -0.110 4.530 4.640 0.001 0.000 0.204 92 D C 2.130 178.484 176.300 0.089 0.000 0.976 92 D CA 0.726 54.772 54.000 0.078 0.000 0.853 92 D CB 0.184 41.011 40.800 0.045 0.000 0.939 92 D HN 0.215 nan 8.370 nan 0.000 0.481 93 V N 0.665 120.638 119.914 0.098 0.000 2.332 93 V HA -0.211 3.910 4.120 0.001 0.000 0.248 93 V C 2.209 178.374 176.094 0.119 0.000 1.055 93 V CA 1.308 63.664 62.300 0.093 0.000 1.038 93 V CB -0.433 31.451 31.823 0.102 0.000 0.651 93 V HN 0.406 nan 8.190 nan 0.000 0.450 94 W N -0.043 121.251 121.300 -0.010 0.000 2.381 94 W HA -0.139 4.521 4.660 0.000 0.000 0.301 94 W C 2.167 178.682 176.519 -0.006 0.000 1.205 94 W CA 1.181 58.517 57.345 -0.015 0.000 1.285 94 W CB -0.101 29.335 29.460 -0.039 0.000 1.133 94 W HN 0.194 nan 8.180 nan 0.000 0.521 95 L N 1.163 122.497 121.223 0.184 0.000 2.079 95 L HA -0.231 4.109 4.340 0.001 0.000 0.210 95 L C 2.347 179.225 176.870 0.012 0.000 1.081 95 L CA 1.912 56.816 54.840 0.106 0.000 0.752 95 L CB -1.722 40.413 42.059 0.127 0.000 0.896 95 L HN 0.058 nan 8.230 nan 0.000 0.433 96 K N -0.285 120.114 120.400 -0.002 0.000 2.103 96 K HA -0.174 4.146 4.320 0.001 0.000 0.204 96 K C 2.193 178.745 176.600 -0.080 0.000 1.052 96 K CA 0.654 56.925 56.287 -0.027 0.000 0.945 96 K CB 0.042 32.535 32.500 -0.012 0.000 0.722 96 K HN 0.088 nan 8.250 nan 0.000 0.443 97 L N 0.885 122.009 121.223 -0.164 0.000 2.046 97 L HA -0.167 4.174 4.340 0.001 0.000 0.208 97 L C 1.972 178.686 176.870 -0.259 0.000 1.077 97 L CA 1.364 56.049 54.840 -0.258 0.000 0.747 97 L CB -0.286 41.486 42.059 -0.478 0.000 0.896 97 L HN -0.049 nan 8.230 nan 0.000 0.432 98 V N -1.429 118.309 119.914 -0.294 0.000 2.237 98 V HA -0.273 3.848 4.120 0.001 0.000 0.245 98 V C 2.451 178.518 176.094 -0.044 0.000 1.046 98 V CA 1.793 63.978 62.300 -0.193 0.000 1.007 98 V CB -0.624 31.111 31.823 -0.148 0.000 0.638 98 V HN 0.402 nan 8.190 nan 0.000 0.445 99 V N 0.174 120.096 119.914 0.013 0.000 2.626 99 V HA -0.223 3.897 4.120 0.001 0.000 0.252 99 V C 2.071 178.245 176.094 0.135 0.000 1.067 99 V CA 2.355 64.726 62.300 0.118 0.000 1.081 99 V CB -0.483 31.385 31.823 0.076 0.000 0.686 99 V HN 0.600 nan 8.190 nan 0.000 0.468 100 D N -0.679 119.744 120.400 0.038 0.000 2.183 100 D HA -0.129 4.511 4.640 0.001 0.000 0.203 100 D C 2.069 178.392 176.300 0.040 0.000 0.969 100 D CA 1.272 55.294 54.000 0.036 0.000 0.842 100 D CB -0.122 40.671 40.800 -0.011 0.000 0.957 100 D HN 0.529 nan 8.370 nan 0.000 0.484 101 Q N 0.987 120.786 119.800 -0.001 0.000 2.123 101 Q HA -0.082 4.259 4.340 0.001 0.000 0.199 101 Q C 1.711 177.715 176.000 0.006 0.000 0.966 101 Q CA 1.320 57.111 55.803 -0.019 0.000 0.845 101 Q CB -0.025 28.671 28.738 -0.070 0.000 0.907 101 Q HN 0.267 nan 8.270 nan 0.000 0.439 102 E N -0.066 120.156 120.200 0.036 0.000 2.110 102 E HA -0.186 4.164 4.350 0.001 0.000 0.193 102 E C 1.421 178.005 176.600 -0.027 0.000 0.988 102 E CA 1.174 57.559 56.400 -0.026 0.000 0.804 102 E CB -0.077 29.612 29.700 -0.018 0.000 0.745 102 E HN 0.457 nan 8.360 nan 0.000 0.458 103 D N 0.569 121.107 120.400 0.230 0.000 2.117 103 D HA -0.103 4.537 4.640 0.001 0.000 0.198 103 D C 1.885 178.253 176.300 0.115 0.000 0.982 103 D CA 1.442 55.629 54.000 0.312 0.000 0.828 103 D CB -0.065 40.928 40.800 0.322 0.000 0.967 103 D HN 0.107 nan 8.370 nan 0.000 0.464 104 A N 0.288 123.148 122.820 0.067 0.000 1.972 104 A HA -0.149 4.172 4.320 0.001 0.000 0.219 104 A C 1.798 179.390 177.584 0.012 0.000 1.169 104 A CA 1.654 53.710 52.037 0.032 0.000 0.635 104 A CB -0.439 18.571 19.000 0.017 0.000 0.810 104 A HN 0.174 nan 8.150 nan 0.000 0.446 105 D N -1.021 119.374 120.400 -0.008 0.000 2.363 105 D HA 0.194 4.835 4.640 0.001 0.000 0.226 105 D C 1.269 177.545 176.300 -0.041 0.000 1.020 105 D CA 1.126 55.113 54.000 -0.022 0.000 0.892 105 D CB -0.098 40.684 40.800 -0.030 0.000 0.900 105 D HN 0.615 nan 8.370 nan 0.000 0.531 106 G N 1.460 110.234 108.800 -0.044 0.000 2.171 106 G HA2 -0.344 3.617 3.960 0.001 0.000 0.238 106 G HA3 -0.344 3.617 3.960 0.001 0.000 0.238 106 G C 1.005 175.831 174.900 -0.123 0.000 1.039 106 G CA -0.041 45.030 45.100 -0.048 0.000 0.759 106 G HN 0.326 nan 8.290 nan 0.000 0.501 107 R N -1.269 119.056 120.500 -0.292 0.000 2.276 107 R HA 0.278 4.618 4.340 0.001 0.000 0.196 107 R C 0.243 176.219 176.300 -0.541 0.000 0.961 107 R CA 0.416 56.236 56.100 -0.466 0.000 1.024 107 R CB 0.168 30.071 30.300 -0.661 0.000 0.940 107 R HN 0.440 nan 8.270 nan 0.000 0.480 108 F N -1.105 118.852 119.950 0.012 0.000 2.458 108 F HA 0.359 4.886 4.527 0.000 0.000 0.336 108 F C 1.000 176.806 175.800 0.009 0.000 1.114 108 F CA -0.897 57.109 58.000 0.011 0.000 0.987 108 F CB 1.643 40.649 39.000 0.010 0.000 1.130 108 F HN -0.154 nan 8.300 nan 0.000 0.458 109 A N 1.469 124.405 122.820 0.192 0.000 2.030 109 A HA 0.195 4.515 4.320 0.001 0.000 0.215 109 A C 0.823 178.465 177.584 0.096 0.000 1.164 109 A CA 1.201 53.303 52.037 0.108 0.000 0.697 109 A CB -0.292 18.754 19.000 0.075 0.000 0.827 109 A HN 0.734 nan 8.150 nan 0.000 0.457 110 T N -5.917 108.702 114.554 0.108 0.000 2.841 110 T HA 0.501 4.851 4.350 0.001 0.000 0.296 110 T C -2.488 172.227 174.700 0.025 0.000 1.166 110 T CA -0.903 61.231 62.100 0.057 0.000 1.007 110 T CB 1.814 70.704 68.868 0.036 0.000 1.253 110 T HN -0.106 nan 8.240 nan 0.000 0.511 111 P HA -0.104 nan 4.420 nan 0.000 0.217 111 P C 1.213 178.458 177.300 -0.091 0.000 1.150 111 P CA 1.242 64.310 63.100 -0.054 0.000 0.832 111 P CB 0.121 31.800 31.700 -0.034 0.000 0.787 112 E N 0.698 120.865 120.200 -0.055 0.000 2.204 112 E HA -0.101 4.249 4.350 0.001 0.000 0.194 112 E C 2.058 178.613 176.600 -0.076 0.000 0.989 112 E CA 1.212 57.578 56.400 -0.058 0.000 0.824 112 E CB -1.175 28.509 29.700 -0.026 0.000 0.756 112 E HN 0.194 nan 8.360 nan 0.000 0.477 113 A N 2.223 125.010 122.820 -0.055 0.000 1.898 113 A HA -0.186 4.134 4.320 0.001 0.000 0.216 113 A C 2.241 179.659 177.584 -0.277 0.000 1.181 113 A CA 1.840 53.871 52.037 -0.011 0.000 0.620 113 A CB -0.486 18.610 19.000 0.161 0.000 0.819 113 A HN 0.241 nan 8.150 nan 0.000 0.442 114 K N -0.316 119.707 120.400 -0.629 0.000 2.057 114 K HA -0.027 4.294 4.320 0.001 0.000 0.206 114 K C 2.157 178.409 176.600 -0.582 0.000 1.050 114 K CA 1.131 56.657 56.287 -1.268 0.000 0.935 114 K CB -0.339 31.612 32.500 -0.916 0.000 0.715 114 K HN 0.331 nan 8.250 nan 0.000 0.439 115 A N 1.235 123.870 122.820 -0.308 0.000 1.883 115 A HA -0.152 4.168 4.320 0.001 0.000 0.217 115 A C 2.356 179.871 177.584 -0.114 0.000 1.186 115 A CA 2.030 53.967 52.037 -0.166 0.000 0.624 115 A CB -0.932 18.005 19.000 -0.106 0.000 0.822 115 A HN 0.501 nan 8.150 nan 0.000 0.444 116 A N 0.110 122.871 122.820 -0.098 0.000 1.877 116 A HA -0.242 4.079 4.320 0.001 0.000 0.216 116 A C 1.976 179.562 177.584 0.003 0.000 1.186 116 A CA 2.199 54.217 52.037 -0.033 0.000 0.620 116 A CB -0.864 18.132 19.000 -0.007 0.000 0.822 116 A HN 0.663 nan 8.150 nan 0.000 0.443 117 N N -0.043 118.652 118.700 -0.007 0.000 2.069 117 N HA -0.221 4.520 4.740 0.001 0.000 0.191 117 N C 1.522 177.081 175.510 0.082 0.000 1.031 117 N CA 2.093 55.202 53.050 0.097 0.000 0.852 117 N CB -0.357 38.263 38.487 0.221 0.000 1.018 117 N HN 0.561 nan 8.380 nan 0.000 0.423 118 D N -0.218 120.181 120.400 -0.002 0.000 2.117 118 D HA -0.187 4.453 4.640 0.001 0.000 0.197 118 D C 1.915 178.250 176.300 0.059 0.000 0.987 118 D CA 1.149 55.165 54.000 0.026 0.000 0.829 118 D CB -0.068 40.714 40.800 -0.031 0.000 0.961 118 D HN 0.252 nan 8.370 nan 0.000 0.460 119 K N -0.483 119.938 120.400 0.035 0.000 2.057 119 K HA -0.108 4.213 4.320 0.001 0.000 0.207 119 K C 2.177 178.839 176.600 0.103 0.000 1.049 119 K CA 1.494 57.812 56.287 0.051 0.000 0.931 119 K CB -0.462 32.049 32.500 0.018 0.000 0.714 119 K HN 0.249 nan 8.250 nan 0.000 0.440 120 G N 1.042 109.911 108.800 0.116 0.000 2.421 120 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 120 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 120 G C 1.555 176.667 174.900 0.353 0.000 1.171 120 G CA 0.885 46.103 45.100 0.197 0.000 0.775 120 G HN 0.332 nan 8.290 nan 0.000 0.543 121 R N 0.274 120.951 120.500 0.295 0.000 2.083 121 R HA -0.093 4.247 4.340 0.001 0.000 0.237 121 R C 2.498 178.981 176.300 0.305 0.000 1.137 121 R CA 1.815 58.117 56.100 0.335 0.000 0.951 121 R CB -0.230 30.213 30.300 0.239 0.000 0.851 121 R HN 0.247 nan 8.270 nan 0.000 0.434 122 K N 0.042 120.563 120.400 0.201 0.000 2.063 122 K HA -0.191 4.129 4.320 0.001 0.000 0.208 122 K C 1.726 178.378 176.600 0.087 0.000 1.048 122 K CA 1.807 58.172 56.287 0.129 0.000 0.928 122 K CB -0.614 31.936 32.500 0.083 0.000 0.713 122 K HN 0.209 nan 8.250 nan 0.000 0.442 123 F N -0.095 119.809 119.950 -0.078 0.000 2.065 123 F HA -0.211 4.316 4.527 0.001 0.000 0.298 123 F C 1.593 177.176 175.800 -0.361 0.000 1.112 123 F CA 1.844 59.680 58.000 -0.274 0.000 1.212 123 F CB -0.410 38.321 39.000 -0.448 0.000 0.975 123 F HN 0.038 nan 8.300 nan 0.000 0.476 124 F N 0.102 120.176 119.950 0.206 0.000 2.325 124 F HA 0.019 4.546 4.527 0.000 0.000 0.299 124 F C 2.468 178.162 175.800 -0.176 0.000 1.090 124 F CA 0.752 58.758 58.000 0.009 0.000 1.392 124 F CB -1.174 37.919 39.000 0.155 0.000 1.053 124 F HN 0.083 nan 8.300 nan 0.000 0.521 125 A N 0.118 122.993 122.820 0.093 0.000 1.898 125 A HA -0.172 4.148 4.320 0.001 0.000 0.216 125 A C 1.950 179.485 177.584 -0.081 0.000 1.181 125 A CA 1.993 54.062 52.037 0.054 0.000 0.620 125 A CB -0.687 18.425 19.000 0.187 0.000 0.819 125 A HN 0.227 nan 8.150 nan 0.000 0.442 126 D N -0.853 119.454 120.400 -0.156 0.000 2.183 126 D HA -0.115 4.525 4.640 0.001 0.000 0.203 126 D C 1.867 177.967 176.300 -0.333 0.000 0.969 126 D CA 1.248 55.112 54.000 -0.227 0.000 0.842 126 D CB -0.319 40.333 40.800 -0.247 0.000 0.957 126 D HN 0.535 nan 8.370 nan 0.000 0.484 127 M N -0.111 119.213 119.600 -0.461 0.000 2.108 127 M HA -0.230 4.250 4.480 0.001 0.000 0.261 127 M C 1.733 177.743 176.300 -0.484 0.000 1.066 127 M CA 1.741 56.724 55.300 -0.528 0.000 1.107 127 M CB -0.038 32.192 32.600 -0.616 0.000 1.356 127 M HN 0.045 nan 8.290 nan 0.000 0.406 128 H N -0.682 118.158 119.070 -0.384 0.000 2.355 128 H HA -0.033 4.524 4.556 0.001 0.000 0.303 128 H C 2.113 177.304 175.328 -0.228 0.000 1.061 128 H CA 1.995 57.844 56.048 -0.332 0.000 1.368 128 H CB -0.023 29.428 29.762 -0.519 0.000 1.412 128 H HN 0.456 nan 8.280 nan 0.000 0.523 129 R N 0.787 121.228 120.500 -0.098 0.000 2.093 129 R HA 0.045 4.385 4.340 0.001 0.000 0.224 129 R C 1.515 177.611 176.300 -0.340 0.000 1.101 129 R CA 1.346 57.363 56.100 -0.138 0.000 0.979 129 R CB -0.031 30.226 30.300 -0.072 0.000 0.877 129 R HN 0.180 nan 8.270 nan 0.000 0.441 130 K N -0.156 120.031 120.400 -0.354 0.000 2.276 130 K HA 0.100 4.421 4.320 0.001 0.000 0.198 130 K C 1.093 177.417 176.600 -0.460 0.000 1.052 130 K CA 0.738 56.769 56.287 -0.428 0.000 0.984 130 K CB 0.371 32.720 32.500 -0.251 0.000 0.836 130 K HN 0.153 nan 8.250 nan 0.000 0.490 131 D N 0.857 121.065 120.400 -0.321 0.000 2.320 131 D HA 0.030 4.671 4.640 0.001 0.000 0.228 131 D C 1.893 178.206 176.300 0.023 0.000 0.978 131 D CA 0.882 54.794 54.000 -0.147 0.000 0.905 131 D CB 0.229 40.913 40.800 -0.194 0.000 1.051 131 D HN 0.020 nan 8.370 nan 0.000 0.471 132 L N -0.215 120.973 121.223 -0.059 0.000 2.375 132 L HA 0.042 4.382 4.340 0.001 0.000 0.215 132 L C -0.110 176.885 176.870 0.209 0.000 1.108 132 L CA 0.265 55.137 54.840 0.053 0.000 0.830 132 L CB -0.431 41.591 42.059 -0.062 0.000 0.959 132 L HN 0.133 nan 8.230 nan 0.000 0.457 133 H N 0.359 119.410 119.070 -0.032 0.000 2.770 133 H HA -0.154 4.403 4.556 0.001 0.000 0.309 133 H C -0.072 175.275 175.328 0.031 0.000 1.206 133 H CA 0.754 56.801 56.048 -0.002 0.000 1.147 133 H CB -1.730 28.026 29.762 -0.010 0.000 1.422 133 H HN 0.605 nan 8.280 nan 0.000 0.420 134 D N -0.699 119.782 120.400 0.135 0.000 2.692 134 D HA 0.016 4.657 4.640 0.001 0.000 0.290 134 D C 1.083 177.501 176.300 0.197 0.000 1.455 134 D CA 0.308 54.403 54.000 0.158 0.000 0.796 134 D CB -0.074 40.826 40.800 0.167 0.000 1.131 134 D HN 0.425 nan 8.370 nan 0.000 0.467 135 D N 0.942 121.447 120.400 0.175 0.000 2.263 135 D HA -0.156 4.485 4.640 0.001 0.000 0.208 135 D C 1.629 178.047 176.300 0.196 0.000 0.971 135 D CA 0.948 55.095 54.000 0.245 0.000 0.867 135 D CB -0.116 40.803 40.800 0.200 0.000 0.929 135 D HN 0.252 nan 8.370 nan 0.000 0.492 136 A N 1.113 124.002 122.820 0.116 0.000 1.873 136 A HA -0.201 4.119 4.320 0.001 0.000 0.215 136 A C 2.246 179.878 177.584 0.080 0.000 1.186 136 A CA 1.612 53.688 52.037 0.065 0.000 0.616 136 A CB -0.722 18.306 19.000 0.047 0.000 0.823 136 A HN 0.338 nan 8.150 nan 0.000 0.442 137 E N -1.573 118.693 120.200 0.110 0.000 2.072 137 E HA -0.236 4.115 4.350 0.001 0.000 0.191 137 E C 1.815 178.497 176.600 0.137 0.000 0.985 137 E CA 1.283 57.747 56.400 0.106 0.000 0.801 137 E CB -0.308 29.457 29.700 0.107 0.000 0.750 137 E HN 0.729 nan 8.360 nan 0.000 0.452 138 W N 1.383 122.645 121.300 -0.063 0.000 2.318 138 W HA -0.229 4.431 4.660 0.001 0.000 0.313 138 W C 2.040 178.493 176.519 -0.110 0.000 1.221 138 W CA 2.050 59.295 57.345 -0.166 0.000 1.266 138 W CB -0.432 28.749 29.460 -0.465 0.000 1.150 138 W HN 0.077 nan 8.180 nan 0.000 0.496 139 M N 0.049 119.558 119.600 -0.152 0.000 2.175 139 M HA -0.133 4.347 4.480 0.001 0.000 0.264 139 M C 2.314 178.543 176.300 -0.119 0.000 1.063 139 M CA 1.875 56.986 55.300 -0.314 0.000 1.119 139 M CB -1.036 31.430 32.600 -0.223 0.000 1.377 139 M HN 0.118 nan 8.290 nan 0.000 0.415 140 A N 0.747 123.569 122.820 0.004 0.000 1.933 140 A HA -0.168 4.152 4.320 0.001 0.000 0.218 140 A C 2.111 179.805 177.584 0.185 0.000 1.175 140 A CA 1.650 53.760 52.037 0.121 0.000 0.628 140 A CB -0.509 18.570 19.000 0.132 0.000 0.814 140 A HN 0.433 nan 8.150 nan 0.000 0.444 141 K N -0.594 119.853 120.400 0.078 0.000 2.097 141 K HA -0.148 4.172 4.320 0.001 0.000 0.206 141 K C 2.198 178.866 176.600 0.113 0.000 1.049 141 K CA 1.359 57.697 56.287 0.086 0.000 0.933 141 K CB -0.115 32.414 32.500 0.048 0.000 0.717 141 K HN 0.431 nan 8.250 nan 0.000 0.442 142 Q N 0.330 120.138 119.800 0.014 0.000 2.124 142 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 142 Q C 2.256 178.441 176.000 0.308 0.000 0.977 142 Q CA 1.066 56.915 55.803 0.077 0.000 0.850 142 Q CB -0.415 28.241 28.738 -0.137 0.000 0.901 142 Q HN 0.155 nan 8.270 nan 0.000 0.429 143 V N 0.059 120.151 119.914 0.296 0.000 2.358 143 V HA -0.234 3.887 4.120 0.001 0.000 0.246 143 V C 1.918 178.066 176.094 0.090 0.000 1.047 143 V CA 1.456 63.934 62.300 0.298 0.000 1.035 143 V CB -0.728 31.239 31.823 0.239 0.000 0.658 143 V HN 0.220 nan 8.190 nan 0.000 0.452 144 Y N -0.334 119.982 120.300 0.027 0.000 2.274 144 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 144 Y C 2.251 178.130 175.900 -0.035 0.000 1.145 144 Y CA 1.650 59.724 58.100 -0.044 0.000 1.203 144 Y CB -0.212 38.239 38.460 -0.016 0.000 0.984 144 Y HN 0.157 nan 8.280 nan 0.000 0.533 145 L N -0.114 121.211 121.223 0.170 0.000 2.046 145 L HA -0.255 4.086 4.340 0.001 0.000 0.208 145 L C 2.427 179.341 176.870 0.074 0.000 1.077 145 L CA 1.537 56.451 54.840 0.124 0.000 0.747 145 L CB -0.458 41.690 42.059 0.149 0.000 0.896 145 L HN 0.227 nan 8.230 nan 0.000 0.432 146 N N -0.078 118.666 118.700 0.073 0.000 2.069 146 N HA -0.189 4.551 4.740 0.001 0.000 0.191 146 N C 1.766 177.229 175.510 -0.078 0.000 1.031 146 N CA 1.968 55.010 53.050 -0.013 0.000 0.852 146 N CB -0.223 38.185 38.487 -0.130 0.000 1.018 146 N HN 0.258 nan 8.380 nan 0.000 0.423 147 V N 0.780 120.495 119.914 -0.331 0.000 2.332 147 V HA -0.195 3.926 4.120 0.001 0.000 0.248 147 V C 2.502 178.492 176.094 -0.173 0.000 1.055 147 V CA 2.026 63.980 62.300 -0.577 0.000 1.038 147 V CB -1.266 30.060 31.823 -0.828 0.000 0.651 147 V HN 0.455 nan 8.190 nan 0.000 0.450 148 G N -0.135 108.615 108.800 -0.083 0.000 2.418 148 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 148 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 148 G C 1.534 176.438 174.900 0.008 0.000 1.158 148 G CA 0.959 46.050 45.100 -0.015 0.000 0.771 148 G HN 0.530 nan 8.290 nan 0.000 0.545 149 N N 0.028 118.746 118.700 0.030 0.000 2.084 149 N HA -0.132 4.608 4.740 0.001 0.000 0.190 149 N C 2.052 177.593 175.510 0.052 0.000 1.030 149 N CA 1.141 54.217 53.050 0.042 0.000 0.849 149 N CB -0.284 38.240 38.487 0.061 0.000 1.012 149 N HN 0.325 nan 8.380 nan 0.000 0.423 150 F N 1.711 121.616 119.950 -0.075 0.000 2.102 150 F HA -0.089 4.438 4.527 0.000 0.000 0.298 150 F C 2.321 178.080 175.800 -0.067 0.000 1.105 150 F CA 1.068 59.031 58.000 -0.061 0.000 1.239 150 F CB -0.171 38.840 39.000 0.018 0.000 0.991 150 F HN -0.004 nan 8.300 nan 0.000 0.474 151 L N -0.227 120.981 121.223 -0.025 0.000 2.046 151 L HA -0.247 4.093 4.340 0.001 0.000 0.208 151 L C 2.489 179.266 176.870 -0.154 0.000 1.077 151 L CA 1.159 55.931 54.840 -0.112 0.000 0.747 151 L CB -0.752 41.282 42.059 -0.043 0.000 0.896 151 L HN 0.302 nan 8.230 nan 0.000 0.432 152 L N -0.414 120.744 121.223 -0.107 0.000 2.072 152 L HA -0.080 4.260 4.340 0.001 0.000 0.205 152 L C 2.458 179.247 176.870 -0.135 0.000 1.079 152 L CA 1.394 56.177 54.840 -0.095 0.000 0.752 152 L CB -0.574 41.453 42.059 -0.054 0.000 0.906 152 L HN 0.277 nan 8.230 nan 0.000 0.436 153 G N -0.285 108.413 108.800 -0.171 0.000 2.446 153 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 153 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 153 G C 1.569 176.305 174.900 -0.273 0.000 1.168 153 G CA 1.330 46.310 45.100 -0.200 0.000 0.771 153 G HN 0.421 nan 8.290 nan 0.000 0.551 154 V N -0.756 118.899 119.914 -0.432 0.000 2.427 154 V HA 0.089 4.209 4.120 0.001 0.000 0.248 154 V C 2.968 178.916 176.094 -0.242 0.000 1.051 154 V CA 1.847 63.900 62.300 -0.413 0.000 1.048 154 V CB -1.133 30.334 31.823 -0.593 0.000 0.666 154 V HN 0.409 nan 8.190 nan 0.000 0.456 155 A N 0.935 123.637 122.820 -0.198 0.000 1.902 155 A HA 0.075 4.396 4.320 0.001 0.000 0.217 155 A C 2.436 179.962 177.584 -0.096 0.000 1.181 155 A CA 2.218 54.181 52.037 -0.124 0.000 0.623 155 A CB -1.046 17.895 19.000 -0.098 0.000 0.818 155 A HN 0.983 nan 8.150 nan 0.000 0.443 156 A N -1.347 121.411 122.820 -0.104 0.000 2.121 156 A HA 0.139 4.459 4.320 0.001 0.000 0.218 156 A C 1.728 179.265 177.584 -0.078 0.000 1.154 156 A CA 1.179 53.168 52.037 -0.079 0.000 0.679 156 A CB -0.292 18.662 19.000 -0.077 0.000 0.795 156 A HN 0.373 nan 8.150 nan 0.000 0.458 157 L N -1.378 119.783 121.223 -0.104 0.000 2.558 157 L HA 0.237 4.578 4.340 0.001 0.000 0.225 157 L C 1.675 178.506 176.870 -0.064 0.000 1.128 157 L CA 1.111 55.895 54.840 -0.093 0.000 0.868 157 L CB -0.649 41.331 42.059 -0.133 0.000 1.006 157 L HN 0.645 nan 8.230 nan 0.000 0.454 158 G N -0.544 108.222 108.800 -0.057 0.000 2.132 158 G HA2 -0.235 3.726 3.960 0.001 0.000 0.234 158 G HA3 -0.235 3.726 3.960 0.001 0.000 0.234 158 G C 0.165 175.050 174.900 -0.024 0.000 0.989 158 G CA 0.218 45.308 45.100 -0.017 0.000 0.676 158 G HN 0.264 nan 8.290 nan 0.000 0.522 159 L N 0.396 121.561 121.223 -0.097 0.000 2.331 159 L HA 0.571 4.911 4.340 0.001 0.000 0.275 159 L C -0.108 176.688 176.870 -0.123 0.000 1.022 159 L CA -1.197 53.540 54.840 -0.172 0.000 0.812 159 L CB 1.215 43.144 42.059 -0.216 0.000 1.257 159 L HN -0.031 nan 8.230 nan 0.000 0.435 160 D N 1.058 121.399 120.400 -0.099 0.000 2.283 160 D HA 0.710 5.350 4.640 0.001 0.000 0.248 160 D C -0.426 175.912 176.300 0.063 0.000 1.072 160 D CA 0.098 54.065 54.000 -0.055 0.000 0.929 160 D CB 2.152 42.928 40.800 -0.040 0.000 1.182 160 D HN 0.632 nan 8.370 nan 0.000 0.433 161 A N 0.379 123.212 122.820 0.021 0.000 2.564 161 A HA 0.623 4.943 4.320 0.001 0.000 0.291 161 A C -1.731 175.918 177.584 0.108 0.000 1.102 161 A CA -0.635 51.502 52.037 0.167 0.000 0.660 161 A CB 1.721 20.741 19.000 0.033 0.000 1.283 161 A HN 0.352 nan 8.150 nan 0.000 0.430 162 V N 1.477 121.490 119.914 0.166 0.000 2.752 162 V HA 0.707 4.827 4.120 0.001 0.000 0.302 162 V C -2.929 173.199 176.094 0.056 0.000 1.133 162 V CA -1.707 60.642 62.300 0.083 0.000 0.919 162 V CB 2.733 34.632 31.823 0.128 0.000 1.026 162 V HN 0.800 nan 8.190 nan 0.000 0.429 163 P HA 0.499 nan 4.420 nan 0.000 0.285 163 P C -1.013 176.295 177.300 0.013 0.000 1.259 163 P CA -0.184 62.913 63.100 -0.007 0.000 0.794 163 P CB 1.331 33.015 31.700 -0.027 0.000 0.940 164 I N 2.549 123.117 120.570 -0.003 0.000 2.447 164 I HA 0.253 4.423 4.170 0.001 0.000 0.287 164 I C 1.050 177.250 176.117 0.138 0.000 1.023 164 I CA -0.272 61.048 61.300 0.033 0.000 1.083 164 I CB 2.514 40.494 38.000 -0.033 0.000 1.245 164 I HN 0.316 nan 8.210 nan 0.000 0.434 165 E N 3.462 123.761 120.200 0.166 0.000 2.473 165 E HA 0.127 4.478 4.350 0.001 0.000 0.204 165 E C 1.280 177.881 176.600 0.002 0.000 0.994 165 E CA -0.173 56.340 56.400 0.188 0.000 0.945 165 E CB 0.765 30.544 29.700 0.132 0.000 0.990 165 E HN 0.798 nan 8.360 nan 0.000 0.493 166 G N 1.940 110.731 108.800 -0.015 0.000 3.102 166 G HA2 0.298 4.258 3.960 0.001 0.000 0.264 166 G HA3 0.298 4.258 3.960 0.001 0.000 0.264 166 G C -0.471 174.009 174.900 -0.700 0.000 0.788 166 G CA 0.031 44.930 45.100 -0.334 0.000 2.029 166 G HN 0.108 nan 8.290 nan 0.000 0.608 167 F N -1.259 118.065 119.950 -1.043 0.000 2.668 167 F HA 0.534 5.061 4.527 0.000 0.000 0.309 167 F C -1.278 174.253 175.800 -0.448 0.000 1.117 167 F CA -2.276 55.320 58.000 -0.674 0.000 0.951 167 F CB 1.414 40.252 39.000 -0.269 0.000 1.323 167 F HN -0.003 nan 8.300 nan 0.000 0.451 168 D N 1.897 122.262 120.400 -0.060 0.000 2.393 168 D HA 0.381 5.021 4.640 0.001 0.000 0.232 168 D C 0.993 177.293 176.300 0.001 0.000 1.192 168 D CA 0.395 54.395 54.000 0.001 0.000 0.882 168 D CB 1.773 42.692 40.800 0.199 0.000 1.038 168 D HN 0.847 nan 8.370 nan 0.000 0.499 169 A N 3.817 126.494 122.820 -0.239 0.000 2.019 169 A HA -0.060 4.261 4.320 0.001 0.000 0.219 169 A C 2.055 179.700 177.584 0.100 0.000 1.164 169 A CA 1.597 53.632 52.037 -0.005 0.000 0.644 169 A CB -0.163 18.768 19.000 -0.116 0.000 0.805 169 A HN 0.615 nan 8.150 nan 0.000 0.449 170 A N -0.252 122.604 122.820 0.060 0.000 1.930 170 A HA 0.018 4.339 4.320 0.001 0.000 0.217 170 A C 1.910 179.551 177.584 0.096 0.000 1.175 170 A CA 1.587 53.667 52.037 0.072 0.000 0.627 170 A CB -0.443 18.589 19.000 0.053 0.000 0.815 170 A HN 0.386 nan 8.150 nan 0.000 0.443 171 I N -0.790 119.849 120.570 0.115 0.000 2.202 171 I HA -0.145 4.025 4.170 0.001 0.000 0.242 171 I C 2.253 178.460 176.117 0.149 0.000 1.091 171 I CA 0.807 62.178 61.300 0.118 0.000 1.368 171 I CB -0.700 37.377 38.000 0.129 0.000 1.058 171 I HN 0.315 nan 8.210 nan 0.000 0.410 172 L N 0.487 121.843 121.223 0.221 0.000 2.046 172 L HA -0.217 4.124 4.340 0.001 0.000 0.208 172 L C 1.959 178.994 176.870 0.274 0.000 1.077 172 L CA 1.946 56.950 54.840 0.272 0.000 0.747 172 L CB -0.948 41.303 42.059 0.319 0.000 0.896 172 L HN 0.208 nan 8.230 nan 0.000 0.432 173 D N -0.288 120.240 120.400 0.213 0.000 2.123 173 D HA -0.162 4.479 4.640 0.001 0.000 0.196 173 D C 2.199 178.588 176.300 0.149 0.000 0.992 173 D CA 1.565 55.671 54.000 0.176 0.000 0.833 173 D CB -0.220 40.659 40.800 0.131 0.000 0.954 173 D HN 0.479 nan 8.370 nan 0.000 0.455 174 A N 0.650 123.535 122.820 0.109 0.000 1.898 174 A HA -0.178 4.142 4.320 0.001 0.000 0.216 174 A C 2.104 179.700 177.584 0.021 0.000 1.181 174 A CA 1.762 53.835 52.037 0.060 0.000 0.620 174 A CB -0.545 18.481 19.000 0.044 0.000 0.819 174 A HN 0.148 nan 8.150 nan 0.000 0.442 175 E N -0.811 119.395 120.200 0.010 0.000 2.160 175 E HA -0.156 4.194 4.350 0.001 0.000 0.195 175 E C 0.735 177.098 176.600 -0.395 0.000 0.991 175 E CA 1.402 57.694 56.400 -0.180 0.000 0.810 175 E CB -0.341 29.253 29.700 -0.177 0.000 0.742 175 E HN 0.606 nan 8.360 nan 0.000 0.466 176 F N -1.214 118.738 119.950 0.003 0.000 2.683 176 F HA 0.370 4.898 4.527 0.001 0.000 0.306 176 F C 1.277 177.070 175.800 -0.011 0.000 1.102 176 F CA 0.179 58.173 58.000 -0.010 0.000 1.244 176 F CB 0.988 39.976 39.000 -0.021 0.000 1.029 176 F HN 0.100 nan 8.300 nan 0.000 0.545 177 G N 1.146 110.013 108.800 0.111 0.000 2.341 177 G HA2 -0.313 3.647 3.960 0.001 0.000 0.292 177 G HA3 -0.313 3.647 3.960 0.001 0.000 0.292 177 G C 0.958 175.912 174.900 0.089 0.000 1.021 177 G CA 0.358 45.503 45.100 0.076 0.000 0.905 177 G HN 0.273 nan 8.290 nan 0.000 0.508 178 L N -0.001 121.291 121.223 0.116 0.000 2.056 178 L HA 0.073 4.413 4.340 0.001 0.000 0.207 178 L C 2.768 179.703 176.870 0.108 0.000 1.078 178 L CA 2.646 57.554 54.840 0.114 0.000 0.749 178 L CB -0.764 41.370 42.059 0.124 0.000 0.901 178 L HN 0.523 nan 8.230 nan 0.000 0.433 179 K N -0.018 120.430 120.400 0.079 0.000 2.020 179 K HA -0.214 4.106 4.320 0.001 0.000 0.212 179 K C 1.852 178.469 176.600 0.029 0.000 1.050 179 K CA 1.796 58.111 56.287 0.047 0.000 0.929 179 K CB -0.022 32.501 32.500 0.039 0.000 0.714 179 K HN 0.395 nan 8.250 nan 0.000 0.443 180 E N 0.627 120.847 120.200 0.033 0.000 2.338 180 E HA -0.180 4.171 4.350 0.001 0.000 0.197 180 E C 1.199 177.815 176.600 0.027 0.000 1.007 180 E CA 1.107 57.520 56.400 0.022 0.000 0.849 180 E CB -0.050 29.664 29.700 0.023 0.000 0.774 180 E HN 0.369 nan 8.360 nan 0.000 0.506 181 K N 0.026 120.460 120.400 0.057 0.000 2.426 181 K HA 0.123 4.444 4.320 0.001 0.000 0.193 181 K C 0.746 177.398 176.600 0.087 0.000 1.028 181 K CA 0.511 56.855 56.287 0.094 0.000 1.047 181 K CB 0.415 32.984 32.500 0.115 0.000 0.821 181 K HN 0.296 nan 8.250 nan 0.000 0.513 182 G N 0.720 109.505 108.800 -0.025 0.000 2.131 182 G HA2 -0.233 3.727 3.960 0.001 0.000 0.201 182 G HA3 -0.233 3.727 3.960 0.001 0.000 0.201 182 G C -0.569 173.985 174.900 -0.578 0.000 1.000 182 G CA -0.285 44.641 45.100 -0.290 0.000 0.680 182 G HN 0.195 nan 8.290 nan 0.000 0.514 183 Y N -1.327 118.915 120.300 -0.097 0.000 2.669 183 Y HA 0.843 5.394 4.550 0.001 0.000 0.335 183 Y C 0.323 176.201 175.900 -0.037 0.000 1.116 183 Y CA -0.480 57.565 58.100 -0.091 0.000 1.081 183 Y CB 1.977 40.367 38.460 -0.117 0.000 1.297 183 Y HN 0.252 nan 8.280 nan 0.000 0.484 184 T N 0.774 115.430 114.554 0.171 0.000 3.041 184 T HA 0.458 4.809 4.350 0.001 0.000 0.321 184 T C -1.280 173.506 174.700 0.143 0.000 1.184 184 T CA -0.823 61.354 62.100 0.128 0.000 1.050 184 T CB 0.531 69.451 68.868 0.088 0.000 1.159 184 T HN 0.758 nan 8.240 nan 0.000 0.469 185 S N 4.497 120.294 115.700 0.163 0.000 2.548 185 S HA 0.502 4.973 4.470 0.001 0.000 0.277 185 S C 0.912 175.690 174.600 0.296 0.000 1.315 185 S CA -0.699 57.619 58.200 0.198 0.000 1.050 185 S CB 0.759 64.094 63.200 0.225 0.000 0.918 185 S HN 0.674 nan 8.310 nan 0.000 0.497 186 L N 1.885 123.273 121.223 0.275 0.000 2.600 186 L HA 0.383 4.724 4.340 0.001 0.000 0.213 186 L C -0.514 176.540 176.870 0.306 0.000 1.045 186 L CA 0.002 55.008 54.840 0.277 0.000 0.863 186 L CB 0.372 42.535 42.059 0.174 0.000 1.189 186 L HN 0.506 nan 8.230 nan 0.000 0.484 187 V N 0.250 120.235 119.914 0.118 0.000 2.888 187 V HA 0.426 4.546 4.120 0.001 0.000 0.309 187 V C -0.735 175.292 176.094 -0.112 0.000 1.114 187 V CA -0.719 61.575 62.300 -0.010 0.000 0.940 187 V CB 2.819 34.445 31.823 -0.329 0.000 1.021 187 V HN -0.225 nan 8.190 nan 0.000 0.426 188 V N 3.959 123.721 119.914 -0.252 0.000 2.417 188 V HA 0.574 4.694 4.120 0.001 0.000 0.291 188 V C -0.500 175.523 176.094 -0.118 0.000 1.024 188 V CA -0.556 61.572 62.300 -0.287 0.000 0.861 188 V CB 1.947 33.444 31.823 -0.543 0.000 0.985 188 V HN 0.618 nan 8.190 nan 0.000 0.436 189 V N 7.007 126.903 119.914 -0.029 0.000 2.357 189 V HA 0.354 4.474 4.120 0.001 0.000 0.281 189 V C -2.593 173.499 176.094 -0.004 0.000 1.015 189 V CA -1.761 60.564 62.300 0.042 0.000 0.827 189 V CB 1.661 33.620 31.823 0.228 0.000 1.018 189 V HN 0.712 nan 8.190 nan 0.000 0.432 190 P HA 0.365 nan 4.420 nan 0.000 0.276 190 P C -0.812 176.334 177.300 -0.257 0.000 1.230 190 P CA -0.033 62.888 63.100 -0.298 0.000 0.776 190 P CB 1.251 32.637 31.700 -0.524 0.000 0.888 191 V N 2.672 122.435 119.914 -0.252 0.000 2.709 191 V HA 0.886 5.006 4.120 0.001 0.000 0.308 191 V C 0.566 176.600 176.094 -0.100 0.000 1.062 191 V CA 0.043 62.291 62.300 -0.085 0.000 0.901 191 V CB 1.571 33.390 31.823 -0.006 0.000 1.003 191 V HN 0.886 nan 8.190 nan 0.000 0.425 192 G N 2.948 111.773 108.800 0.042 0.000 2.593 192 G HA2 0.289 4.249 3.960 0.001 0.000 0.103 192 G HA3 0.289 4.249 3.960 0.001 0.000 0.103 192 G C -1.361 173.460 174.900 -0.133 0.000 1.103 192 G CA -0.509 44.602 45.100 0.018 0.000 1.109 192 G HN 0.607 nan 8.290 nan 0.000 0.516 193 H N 1.030 120.285 119.070 0.309 0.000 2.679 193 H HA 0.382 4.938 4.556 0.001 0.000 0.360 193 H C -0.359 175.017 175.328 0.080 0.000 1.105 193 H CA -0.391 55.746 56.048 0.148 0.000 1.196 193 H CB 1.584 31.371 29.762 0.042 0.000 1.636 193 H HN 0.800 nan 8.280 nan 0.000 0.531 194 H N 1.030 120.104 119.070 0.007 0.000 2.679 194 H HA 0.245 4.801 4.556 0.001 0.000 0.369 194 H C -0.209 175.107 175.328 -0.021 0.000 1.178 194 H CA -0.237 55.715 56.048 -0.158 0.000 1.419 194 H CB 0.904 30.566 29.762 -0.167 0.000 1.458 194 H HN 0.558 nan 8.280 nan 0.000 0.605 195 S N 0.992 116.681 115.700 -0.018 0.000 2.766 195 S HA 0.188 4.658 4.470 0.001 0.000 0.307 195 S C 1.154 175.790 174.600 0.060 0.000 1.121 195 S CA -0.365 57.828 58.200 -0.013 0.000 0.980 195 S CB 1.360 64.587 63.200 0.044 0.000 1.159 195 S HN 0.514 nan 8.310 nan 0.000 0.546 196 V N 0.892 120.833 119.914 0.046 0.000 2.688 196 V HA -0.112 4.008 4.120 0.001 0.000 0.256 196 V C 1.856 178.008 176.094 0.097 0.000 1.084 196 V CA 2.124 64.466 62.300 0.071 0.000 1.103 196 V CB -1.060 30.792 31.823 0.048 0.000 0.688 196 V HN 0.903 nan 8.190 nan 0.000 0.480 197 E N -0.428 119.831 120.200 0.099 0.000 2.494 197 E HA -0.036 4.314 4.350 0.001 0.000 0.193 197 E C 0.368 177.051 176.600 0.139 0.000 1.074 197 E CA 0.088 56.564 56.400 0.128 0.000 0.867 197 E CB -0.003 29.772 29.700 0.126 0.000 0.924 197 E HN 0.511 nan 8.360 nan 0.000 0.502 198 D N 0.751 121.200 120.400 0.083 0.000 2.508 198 D HA -0.046 4.595 4.640 0.001 0.000 0.224 198 D C 0.743 177.005 176.300 -0.064 0.000 1.171 198 D CA -0.423 53.552 54.000 -0.042 0.000 1.006 198 D CB -0.201 40.583 40.800 -0.025 0.000 1.073 198 D HN 0.100 nan 8.370 nan 0.000 0.513 199 F N 2.097 122.060 119.950 0.021 0.000 2.333 199 F HA -0.035 4.492 4.527 0.001 0.000 0.300 199 F C 1.490 177.275 175.800 -0.025 0.000 1.083 199 F CA 0.372 58.373 58.000 0.002 0.000 1.395 199 F CB -0.752 38.258 39.000 0.017 0.000 1.056 199 F HN 0.160 nan 8.300 nan 0.000 0.529 200 N N 0.890 119.268 118.700 -0.537 0.000 2.463 200 N HA 0.066 4.807 4.740 0.001 0.000 0.181 200 N C 1.755 177.068 175.510 -0.329 0.000 1.078 200 N CA 0.814 53.676 53.050 -0.314 0.000 0.902 200 N CB -0.225 38.042 38.487 -0.368 0.000 0.970 200 N HN 0.366 nan 8.380 nan 0.000 0.451 201 A N -0.784 121.764 122.820 -0.452 0.000 2.015 201 A HA -0.075 4.246 4.320 0.001 0.000 0.219 201 A C 1.974 179.288 177.584 -0.450 0.000 1.163 201 A CA 1.870 53.433 52.037 -0.789 0.000 0.646 201 A CB -0.728 17.855 19.000 -0.695 0.000 0.806 201 A HN 0.476 nan 8.150 nan 0.000 0.448 202 T N -2.828 111.593 114.554 -0.223 0.000 3.040 202 T HA 0.468 4.818 4.350 0.001 0.000 0.250 202 T C 0.411 175.066 174.700 -0.076 0.000 1.058 202 T CA -0.314 61.713 62.100 -0.122 0.000 0.988 202 T CB -0.297 68.541 68.868 -0.050 0.000 0.993 202 T HN 0.178 nan 8.240 nan 0.000 0.519 203 L N 3.358 124.541 121.223 -0.066 0.000 2.371 203 L HA 0.429 4.769 4.340 0.001 0.000 0.272 203 L C -1.729 175.121 176.870 -0.034 0.000 1.124 203 L CA -2.226 52.605 54.840 -0.015 0.000 0.816 203 L CB 0.341 42.426 42.059 0.044 0.000 1.129 203 L HN 0.087 nan 8.230 nan 0.000 0.448 204 P HA 0.075 nan 4.420 nan 0.000 0.271 204 P C -0.887 176.411 177.300 -0.004 0.000 1.218 204 P CA -0.433 62.658 63.100 -0.015 0.000 0.780 204 P CB 1.030 32.727 31.700 -0.006 0.000 0.901 205 K N 0.849 121.246 120.400 -0.005 0.000 2.168 205 K HA 0.356 4.676 4.320 0.001 0.000 0.258 205 K C -0.287 176.320 176.600 0.013 0.000 1.010 205 K CA -0.354 55.938 56.287 0.008 0.000 0.929 205 K CB 0.341 32.845 32.500 0.007 0.000 0.998 205 K HN 0.460 nan 8.250 nan 0.000 0.479 206 S N 2.084 117.796 115.700 0.019 0.000 2.619 206 S HA 0.532 5.003 4.470 0.001 0.000 0.280 206 S C -1.606 173.007 174.600 0.021 0.000 1.150 206 S CA -0.936 57.275 58.200 0.019 0.000 0.978 206 S CB 0.780 63.994 63.200 0.023 0.000 1.041 206 S HN 0.584 nan 8.310 nan 0.000 0.485 207 R N 2.791 123.302 120.500 0.017 0.000 2.740 207 R HA 0.477 4.817 4.340 0.001 0.000 0.273 207 R C -0.870 175.439 176.300 0.016 0.000 0.998 207 R CA -0.803 55.308 56.100 0.018 0.000 0.900 207 R CB 1.065 31.374 30.300 0.016 0.000 1.223 207 R HN 0.668 nan 8.270 nan 0.000 0.466 208 L N 2.498 123.731 121.223 0.016 0.000 2.467 208 L HA 0.219 4.559 4.340 0.001 0.000 0.270 208 L C -1.625 175.252 176.870 0.012 0.000 1.205 208 L CA -1.429 53.419 54.840 0.014 0.000 0.828 208 L CB -0.037 42.031 42.059 0.015 0.000 1.101 208 L HN 0.227 nan 8.230 nan 0.000 0.479 209 P HA 0.081 nan 4.420 nan 0.000 0.271 209 P C -0.219 177.087 177.300 0.010 0.000 1.218 209 P CA -0.349 62.757 63.100 0.010 0.000 0.780 209 P CB 0.520 32.225 31.700 0.009 0.000 0.901 210 Q N 1.378 121.184 119.800 0.009 0.000 2.291 210 Q HA -0.172 4.169 4.340 0.001 0.000 0.205 210 Q C 1.361 177.366 176.000 0.009 0.000 0.970 210 Q CA 1.429 57.238 55.803 0.010 0.000 0.876 210 Q CB -0.506 28.238 28.738 0.009 0.000 0.935 210 Q HN 0.591 nan 8.270 nan 0.000 0.455 211 N N 0.065 118.770 118.700 0.009 0.000 2.453 211 N HA -0.139 4.601 4.740 0.001 0.000 0.183 211 N C 1.207 176.722 175.510 0.009 0.000 1.041 211 N CA 1.010 54.065 53.050 0.008 0.000 0.900 211 N CB 0.013 38.504 38.487 0.007 0.000 0.961 211 N HN 0.142 nan 8.380 nan 0.000 0.443 212 I N 0.273 120.849 120.570 0.010 0.000 2.556 212 I HA -0.019 4.152 4.170 0.001 0.000 0.251 212 I C 1.954 178.078 176.117 0.011 0.000 1.105 212 I CA 1.409 62.715 61.300 0.010 0.000 1.436 212 I CB -1.377 36.629 38.000 0.010 0.000 1.139 212 I HN 0.442 nan 8.210 nan 0.000 0.438 213 T N -1.521 113.040 114.554 0.012 0.000 3.065 213 T HA 0.202 4.552 4.350 0.001 0.000 0.252 213 T C 0.555 175.263 174.700 0.013 0.000 1.099 213 T CA 0.118 62.226 62.100 0.013 0.000 1.063 213 T CB -0.006 68.870 68.868 0.014 0.000 0.948 213 T HN 0.086 nan 8.240 nan 0.000 0.506 214 L N 1.347 122.577 121.223 0.012 0.000 2.385 214 L HA 0.629 4.970 4.340 0.001 0.000 0.273 214 L C -1.394 175.482 176.870 0.011 0.000 0.990 214 L CA -0.467 54.381 54.840 0.012 0.000 0.821 214 L CB 2.344 44.410 42.059 0.012 0.000 1.279 214 L HN -0.012 nan 8.230 nan 0.000 0.412 215 T N 3.014 117.575 114.554 0.012 0.000 2.792 215 T HA 0.396 4.746 4.350 0.001 0.000 0.280 215 T C -0.919 173.788 174.700 0.011 0.000 0.990 215 T CA -0.511 61.596 62.100 0.011 0.000 0.960 215 T CB 1.415 70.290 68.868 0.011 0.000 0.939 215 T HN 0.524 nan 8.240 nan 0.000 0.439 216 E N 2.100 122.306 120.200 0.010 0.000 2.156 216 E HA 0.570 4.921 4.350 0.001 0.000 0.279 216 E C -0.105 176.500 176.600 0.010 0.000 0.965 216 E CA -0.756 55.650 56.400 0.010 0.000 0.789 216 E CB 1.522 31.228 29.700 0.009 0.000 1.098 216 E HN 0.492 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.120 4.120 0.001 0.000 0.244 217 V CA 0.000 62.306 62.300 0.010 0.000 1.235 217 V CB 0.000 31.829 31.823 0.011 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556