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 1qzu_1_D DATA FIRST_RESID 16 DATA SEQUENCE RKFHVLVGVT GSVAALKLPL LVSKLLXXXG LEVAVVTTER AKHFYSPQDI DATA SEQUENCE PVTLYSDADE WEMWKSRSDP VLHIDLRRWA DLLLVAPLDA NTLGKVASGI DATA SEQUENCE cDNLLTcVMR AWDRSKPLLF CPAMNTAMWE HPITAQQVDQ LKAFGYVEIP DATA SEQUENCE XXXXXXXXXX XXXXXXXXVG TIVDKV 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.282 176.300 -0.030 0.000 0.893 16 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 16 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 17 K N 0.055 120.436 120.400 -0.031 0.000 2.227 17 K HA 0.798 5.118 4.320 0.000 0.000 0.280 17 K C 0.470 177.028 176.600 -0.070 0.000 1.041 17 K CA -0.042 56.227 56.287 -0.030 0.000 0.905 17 K CB 0.017 32.515 32.500 -0.004 0.000 1.068 17 K HN 2.031 nan 8.250 nan 0.000 0.470 18 F N 0.404 120.312 119.950 -0.069 0.000 2.543 18 F HA 0.490 5.017 4.527 0.000 0.000 0.375 18 F C 0.821 176.519 175.800 -0.170 0.000 1.075 18 F CA 0.090 58.024 58.000 -0.111 0.000 1.225 18 F CB -0.944 38.016 39.000 -0.068 0.000 1.099 18 F HN 1.121 nan 8.300 nan 0.000 0.561 19 H N 2.389 121.248 119.070 -0.351 0.000 2.724 19 H HA 0.628 5.184 4.556 0.000 0.000 0.278 19 H C -0.259 174.717 175.328 -0.586 0.000 1.159 19 H CA -0.136 55.482 56.048 -0.716 0.000 1.254 19 H CB 0.755 29.616 29.762 -1.503 0.000 1.412 19 H HN 1.514 nan 8.280 nan 0.000 0.488 20 V N 4.189 123.995 119.914 -0.180 0.000 2.612 20 V HA 0.709 4.829 4.120 0.000 0.000 0.301 20 V C -0.809 175.455 176.094 0.283 0.000 1.046 20 V CA -0.721 61.604 62.300 0.041 0.000 0.946 20 V CB 1.551 33.405 31.823 0.052 0.000 1.003 20 V HN 0.789 nan 8.190 nan 0.000 0.459 21 L N 6.374 127.744 121.223 0.245 0.000 2.372 21 L HA 0.605 4.945 4.340 0.000 0.000 0.274 21 L C -0.686 176.241 176.870 0.094 0.000 0.988 21 L CA -0.078 54.914 54.840 0.254 0.000 0.833 21 L CB 1.706 43.932 42.059 0.278 0.000 1.236 21 L HN 0.513 nan 8.230 nan 0.000 0.410 22 V N 4.712 124.676 119.914 0.083 0.000 2.383 22 V HA 0.677 4.798 4.120 0.000 0.000 0.275 22 V C 0.811 176.911 176.094 0.011 0.000 1.036 22 V CA -0.309 62.007 62.300 0.026 0.000 0.889 22 V CB 1.169 33.001 31.823 0.014 0.000 0.985 22 V HN 0.884 nan 8.190 nan 0.000 0.459 23 G N 3.984 112.774 108.800 -0.017 0.000 2.348 23 G HA2 0.597 4.557 3.960 0.000 0.000 0.312 23 G HA3 0.597 4.557 3.960 0.000 0.000 0.312 23 G C -0.957 173.944 174.900 0.002 0.000 1.126 23 G CA -0.329 44.762 45.100 -0.016 0.000 0.865 23 G HN 0.565 nan 8.290 nan 0.000 0.474 24 V N 1.426 121.361 119.914 0.035 0.000 2.656 24 V HA 0.725 4.845 4.120 0.000 0.000 0.307 24 V C 0.475 176.632 176.094 0.106 0.000 1.051 24 V CA -0.578 61.761 62.300 0.064 0.000 0.893 24 V CB 1.618 33.483 31.823 0.070 0.000 0.999 24 V HN 1.128 nan 8.190 nan 0.000 0.426 25 T N 0.079 114.695 114.554 0.102 0.000 2.841 25 T HA 0.568 4.918 4.350 0.000 0.000 0.276 25 T C 0.853 175.656 174.700 0.171 0.000 1.003 25 T CA -0.057 62.110 62.100 0.111 0.000 0.995 25 T CB 1.664 70.568 68.868 0.060 0.000 1.260 25 T HN 0.916 nan 8.240 nan 0.000 0.581 26 G N 0.677 109.580 108.800 0.172 0.000 3.392 26 G HA2 0.371 4.331 3.960 0.000 0.000 0.247 26 G HA3 0.371 4.331 3.960 0.000 0.000 0.247 26 G C 0.173 175.194 174.900 0.200 0.000 1.161 26 G CA -0.245 45.027 45.100 0.286 0.000 1.739 26 G HN 0.767 nan 8.290 nan 0.000 0.619 27 S N -0.729 114.949 115.700 -0.037 0.000 2.509 27 S HA 0.290 4.760 4.470 0.000 0.000 0.297 27 S C 1.525 175.605 174.600 -0.868 0.000 1.118 27 S CA -0.731 57.294 58.200 -0.291 0.000 1.074 27 S CB 1.675 64.792 63.200 -0.138 0.000 1.038 27 S HN 0.069 nan 8.310 nan 0.000 0.498 28 V N 4.596 123.906 119.914 -1.007 0.000 2.660 28 V HA -0.207 3.914 4.120 0.000 0.000 0.257 28 V C 2.673 178.439 176.094 -0.546 0.000 1.088 28 V CA 2.194 63.822 62.300 -1.121 0.000 1.106 28 V CB -1.756 29.807 31.823 -0.433 0.000 0.686 28 V HN 0.912 nan 8.190 nan 0.000 0.481 29 A N 0.468 123.082 122.820 -0.345 0.000 1.940 29 A HA -0.125 4.195 4.320 0.000 0.000 0.219 29 A C 2.437 179.963 177.584 -0.098 0.000 1.176 29 A CA 1.878 53.816 52.037 -0.164 0.000 0.631 29 A CB -0.697 18.236 19.000 -0.111 0.000 0.814 29 A HN 0.658 nan 8.150 nan 0.000 0.446 30 A N -0.824 121.943 122.820 -0.087 0.000 2.131 30 A HA -0.040 4.280 4.320 0.000 0.000 0.220 30 A C 1.930 179.604 177.584 0.150 0.000 1.158 30 A CA 1.544 53.626 52.037 0.075 0.000 0.665 30 A CB -0.520 18.642 19.000 0.270 0.000 0.795 30 A HN 0.461 nan 8.150 nan 0.000 0.460 31 L N -0.203 121.088 121.223 0.113 0.000 2.043 31 L HA -0.187 4.153 4.340 0.000 0.000 0.212 31 L C 2.851 179.779 176.870 0.095 0.000 1.075 31 L CA 2.755 57.696 54.840 0.168 0.000 0.752 31 L CB -0.677 41.446 42.059 0.107 0.000 0.891 31 L HN 0.472 nan 8.230 nan 0.000 0.432 32 K N -0.862 119.558 120.400 0.032 0.000 2.487 32 K HA 0.070 4.391 4.320 0.000 0.000 0.192 32 K C 1.741 178.333 176.600 -0.013 0.000 1.027 32 K CA 0.843 57.135 56.287 0.008 0.000 1.054 32 K CB -1.121 31.373 32.500 -0.011 0.000 0.824 32 K HN 0.346 nan 8.250 nan 0.000 0.510 33 L N 0.939 122.145 121.223 -0.029 0.000 2.103 33 L HA -0.136 4.204 4.340 0.000 0.000 0.215 33 L C -0.950 175.855 176.870 -0.109 0.000 1.080 33 L CA 2.376 57.156 54.840 -0.100 0.000 0.764 33 L CB -0.916 41.008 42.059 -0.225 0.000 0.890 33 L HN 0.207 nan 8.230 nan 0.000 0.435 34 P HA -0.166 nan 4.420 nan 0.000 0.215 34 P C 2.244 179.524 177.300 -0.034 0.000 1.157 34 P CA 2.740 65.808 63.100 -0.053 0.000 0.868 34 P CB -0.348 31.348 31.700 -0.007 0.000 0.788 35 L N -0.386 120.825 121.223 -0.021 0.000 1.997 35 L HA -0.221 4.119 4.340 0.000 0.000 0.216 35 L C 2.536 179.395 176.870 -0.018 0.000 1.074 35 L CA 2.798 57.629 54.840 -0.014 0.000 0.763 35 L CB -2.479 39.573 42.059 -0.011 0.000 0.890 35 L HN 0.021 nan 8.230 nan 0.000 0.434 36 L N -0.197 121.010 121.223 -0.026 0.000 1.990 36 L HA -0.147 4.193 4.340 0.000 0.000 0.213 36 L C 2.709 179.568 176.870 -0.019 0.000 1.072 36 L CA 2.746 57.571 54.840 -0.024 0.000 0.755 36 L CB -0.738 41.302 42.059 -0.032 0.000 0.889 36 L HN 0.427 nan 8.230 nan 0.000 0.432 37 V N -1.403 118.493 119.914 -0.029 0.000 2.255 37 V HA -0.286 3.834 4.120 0.000 0.000 0.247 37 V C 2.603 178.694 176.094 -0.005 0.000 1.051 37 V CA 3.446 65.734 62.300 -0.019 0.000 1.018 37 V CB -1.645 nan 31.823 nan 0.000 0.641 37 V HN 0.629 nan 8.190 nan 0.000 0.445 38 S N 0.244 115.939 115.700 -0.008 0.000 2.399 38 S HA -0.092 4.378 4.470 0.000 0.000 0.231 38 S C 2.221 176.823 174.600 0.002 0.000 1.022 38 S CA 2.998 61.197 58.200 -0.000 0.000 0.983 38 S CB -0.556 nan 63.200 nan 0.000 0.803 38 S HN 0.994 nan 8.310 nan 0.000 0.480 39 K N 0.364 120.764 120.400 -0.000 0.000 1.992 39 K HA 0.507 4.827 4.320 0.000 0.000 0.210 39 K C 2.601 179.204 176.600 0.005 0.000 1.036 39 K CA 1.584 57.872 56.287 0.001 0.000 0.946 39 K CB -1.923 30.575 32.500 -0.003 0.000 0.742 39 K HN 1.076 nan 8.250 nan 0.000 0.442 40 L N 0.997 122.223 121.223 0.005 0.000 2.211 40 L HA 0.278 4.618 4.340 0.000 0.000 0.216 40 L C 2.365 179.247 176.870 0.020 0.000 1.092 40 L CA 2.698 57.545 54.840 0.012 0.000 0.767 40 L CB -2.341 39.727 42.059 0.015 0.000 0.894 40 L HN 0.893 nan 8.230 nan 0.000 0.437 46 L N 0.161 121.392 121.223 0.013 0.000 2.397 46 L HA 0.909 5.249 4.340 0.000 0.000 0.251 46 L C -1.059 175.834 176.870 0.039 0.000 1.064 46 L CA -1.353 53.496 54.840 0.015 0.000 0.859 46 L CB 2.371 44.441 42.059 0.018 0.000 1.468 46 L HN 0.420 nan 8.230 nan 0.000 0.411 47 E N 0.031 120.265 120.200 0.056 0.000 2.281 47 E HA 0.678 5.029 4.350 0.000 0.000 0.266 47 E C -1.963 174.759 176.600 0.204 0.000 0.893 47 E CA -0.576 55.899 56.400 0.124 0.000 0.798 47 E CB 1.574 31.357 29.700 0.138 0.000 1.245 47 E HN 0.239 nan 8.360 nan 0.000 0.410 48 V N 1.639 121.682 119.914 0.215 0.000 3.166 48 V HA 1.022 5.142 4.120 0.000 0.000 0.317 48 V C -0.176 176.090 176.094 0.286 0.000 1.136 48 V CA -0.590 61.872 62.300 0.271 0.000 1.035 48 V CB 1.670 33.582 31.823 0.149 0.000 1.110 48 V HN 0.973 nan 8.190 nan 0.000 0.450 49 A N 0.466 123.445 122.820 0.265 0.000 2.555 49 A HA 0.760 5.080 4.320 0.000 0.000 0.297 49 A C -1.473 176.199 177.584 0.148 0.000 1.060 49 A CA -0.420 51.716 52.037 0.166 0.000 0.710 49 A CB 1.630 20.690 19.000 0.099 0.000 1.282 49 A HN 0.681 nan 8.150 nan 0.000 0.399 50 V N 1.335 121.308 119.914 0.099 0.000 2.581 50 V HA 0.664 4.784 4.120 0.000 0.000 0.303 50 V C -0.320 175.853 176.094 0.131 0.000 1.041 50 V CA -0.666 61.681 62.300 0.078 0.000 0.907 50 V CB 1.699 33.521 31.823 -0.001 0.000 0.994 50 V HN 0.721 nan 8.190 nan 0.000 0.442 51 V N 3.829 123.811 119.914 0.113 0.000 2.407 51 V HA 0.571 4.691 4.120 0.000 0.000 0.291 51 V C 0.290 176.443 176.094 0.099 0.000 1.018 51 V CA -0.230 62.147 62.300 0.127 0.000 0.842 51 V CB 2.069 33.941 31.823 0.082 0.000 0.996 51 V HN 1.118 nan 8.190 nan 0.000 0.426 52 T N 1.029 115.661 114.554 0.128 0.000 2.938 52 T HA 0.739 5.089 4.350 0.000 0.000 0.285 52 T C 0.150 174.917 174.700 0.112 0.000 1.028 52 T CA -0.497 61.689 62.100 0.143 0.000 1.005 52 T CB 1.883 70.897 68.868 0.243 0.000 1.157 52 T HN 0.669 nan 8.240 nan 0.000 0.550 53 T N -1.471 113.153 114.554 0.116 0.000 2.923 53 T HA 0.483 4.833 4.350 0.000 0.000 0.281 53 T C 0.826 175.579 174.700 0.088 0.000 0.995 53 T CA -0.830 61.322 62.100 0.087 0.000 0.985 53 T CB 1.207 70.123 68.868 0.080 0.000 1.114 53 T HN 0.508 nan 8.240 nan 0.000 0.548 54 E N 0.331 120.569 120.200 0.063 0.000 2.016 54 E HA -0.038 4.312 4.350 0.000 0.000 0.190 54 E C 2.369 178.994 176.600 0.042 0.000 0.985 54 E CA 0.804 57.229 56.400 0.043 0.000 0.802 54 E CB -0.253 29.465 29.700 0.030 0.000 0.762 54 E HN 0.427 nan 8.360 nan 0.000 0.448 55 R N 0.853 121.385 120.500 0.054 0.000 2.117 55 R HA -0.084 4.256 4.340 0.000 0.000 0.243 55 R C 2.180 178.556 176.300 0.127 0.000 1.143 55 R CA 1.176 57.312 56.100 0.060 0.000 0.968 55 R CB -1.257 29.076 30.300 0.055 0.000 0.863 55 R HN 0.210 nan 8.270 nan 0.000 0.444 56 A N 1.390 124.327 122.820 0.195 0.000 1.903 56 A HA -0.264 4.057 4.320 0.000 0.000 0.219 56 A C 2.343 180.057 177.584 0.217 0.000 1.191 56 A CA 2.978 55.217 52.037 0.337 0.000 0.638 56 A CB -0.790 18.405 19.000 0.325 0.000 0.823 56 A HN 0.415 nan 8.150 nan 0.000 0.451 57 K N -0.547 119.829 120.400 -0.041 0.000 2.589 57 K HA -0.170 4.151 4.320 0.000 0.000 0.195 57 K C 1.587 177.940 176.600 -0.412 0.000 1.040 57 K CA 1.592 57.595 56.287 -0.473 0.000 0.950 57 K CB -1.197 31.112 32.500 -0.317 0.000 0.781 57 K HN 0.836 nan 8.250 nan 0.000 0.486 58 H N -1.695 117.152 119.070 -0.372 0.000 2.548 58 H HA 0.173 4.729 4.556 0.000 0.000 0.265 58 H C 0.132 174.984 175.328 -0.792 0.000 0.969 58 H CA 0.645 56.342 56.048 -0.584 0.000 1.155 58 H CB 0.272 29.613 29.762 -0.701 0.000 1.394 58 H HN 0.486 nan 8.280 nan 0.000 0.570 59 F N -0.741 119.220 119.950 0.019 0.000 2.682 59 F HA 0.142 4.669 4.527 0.000 0.000 0.308 59 F C -0.211 175.673 175.800 0.141 0.000 1.093 59 F CA -0.388 57.671 58.000 0.099 0.000 1.244 59 F CB 0.326 39.431 39.000 0.174 0.000 1.052 59 F HN 0.033 nan 8.300 nan 0.000 0.573 60 Y N -3.282 117.077 120.300 0.097 0.000 2.705 60 Y HA 0.752 5.302 4.550 0.000 0.000 0.332 60 Y C -0.818 175.082 175.900 0.001 0.000 1.221 60 Y CA -2.140 55.994 58.100 0.056 0.000 1.059 60 Y CB 0.775 39.280 38.460 0.075 0.000 1.298 60 Y HN -0.316 nan 8.280 nan 0.000 0.459 61 S N 2.215 118.000 115.700 0.142 0.000 2.482 61 S HA 0.369 4.839 4.470 0.000 0.000 0.303 61 S C -2.236 172.484 174.600 0.200 0.000 1.091 61 S CA -1.341 56.870 58.200 0.018 0.000 1.057 61 S CB 1.838 65.042 63.200 0.007 0.000 1.031 61 S HN 0.637 nan 8.310 nan 0.000 0.485 62 P HA -0.276 nan 4.420 nan 0.000 0.217 62 P C 1.849 179.219 177.300 0.117 0.000 1.158 62 P CA 1.291 64.496 63.100 0.175 0.000 0.887 62 P CB 0.052 31.790 31.700 0.064 0.000 0.792 63 Q N -0.092 119.747 119.800 0.065 0.000 2.181 63 Q HA -0.198 4.142 4.340 0.000 0.000 0.205 63 Q C 1.505 177.533 176.000 0.047 0.000 0.980 63 Q CA 2.511 58.338 55.803 0.040 0.000 0.862 63 Q CB -2.233 26.517 28.738 0.021 0.000 0.905 63 Q HN 0.371 nan 8.270 nan 0.000 0.429 64 D N 1.307 121.751 120.400 0.073 0.000 2.390 64 D HA 0.247 4.887 4.640 0.000 0.000 0.235 64 D C 0.602 176.926 176.300 0.040 0.000 1.040 64 D CA 0.418 54.456 54.000 0.063 0.000 0.923 64 D CB -0.164 40.688 40.800 0.087 0.000 0.886 64 D HN 0.369 nan 8.370 nan 0.000 0.532 65 I N 0.747 121.339 120.570 0.036 0.000 2.466 65 I HA 0.214 4.384 4.170 0.000 0.000 0.279 65 I C -2.065 174.053 176.117 0.001 0.000 1.033 65 I CA -2.030 59.268 61.300 -0.004 0.000 1.123 65 I CB 2.715 40.690 38.000 -0.042 0.000 1.237 65 I HN -0.074 nan 8.210 nan 0.000 0.460 66 P HA 0.101 nan 4.420 nan 0.000 0.262 66 P C -0.482 176.818 177.300 0.000 0.000 1.647 66 P CA 0.346 63.448 63.100 0.002 0.000 0.865 66 P CB 0.045 31.749 31.700 0.006 0.000 1.834 67 V N -1.491 118.418 119.914 -0.009 0.000 3.202 67 V HA 0.294 4.414 4.120 0.000 0.000 0.306 67 V C 0.264 176.325 176.094 -0.055 0.000 1.283 67 V CA -0.766 61.526 62.300 -0.012 0.000 1.065 67 V CB 1.707 33.535 31.823 0.010 0.000 1.079 67 V HN -0.091 nan 8.190 nan 0.000 0.448 68 T N 3.210 117.711 114.554 -0.088 0.000 2.834 68 T HA 0.372 4.722 4.350 0.000 0.000 0.298 68 T C -0.528 174.003 174.700 -0.282 0.000 0.966 68 T CA 0.370 62.330 62.100 -0.234 0.000 1.141 68 T CB 0.192 68.870 68.868 -0.317 0.000 0.905 68 T HN 0.427 nan 8.240 nan 0.000 0.535 69 L N 5.843 126.882 121.223 -0.307 0.000 2.280 69 L HA 0.470 4.810 4.340 0.000 0.000 0.287 69 L C -1.396 175.295 176.870 -0.299 0.000 1.023 69 L CA -0.802 53.927 54.840 -0.186 0.000 0.819 69 L CB 0.277 42.317 42.059 -0.031 0.000 1.212 69 L HN 0.550 nan 8.230 nan 0.000 0.420 70 Y N 3.147 123.441 120.300 -0.010 0.000 2.320 70 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 70 Y C 0.682 176.591 175.900 0.015 0.000 1.055 70 Y CA -0.064 58.028 58.100 -0.013 0.000 1.143 70 Y CB 1.664 40.097 38.460 -0.045 0.000 1.193 70 Y HN 0.607 nan 8.280 nan 0.000 0.477 71 S N 1.688 117.481 115.700 0.155 0.000 2.638 71 S HA 0.172 4.642 4.470 0.000 0.000 0.302 71 S C 0.272 174.941 174.600 0.116 0.000 1.096 71 S CA -0.961 57.310 58.200 0.117 0.000 0.953 71 S CB 1.435 64.685 63.200 0.083 0.000 1.107 71 S HN 0.707 nan 8.310 nan 0.000 0.503 72 D N 2.135 122.600 120.400 0.109 0.000 2.177 72 D HA -0.238 4.402 4.640 0.000 0.000 0.189 72 D C 2.060 178.479 176.300 0.199 0.000 1.002 72 D CA 1.816 55.897 54.000 0.136 0.000 0.845 72 D CB -0.556 40.334 40.800 0.151 0.000 0.960 72 D HN 0.613 nan 8.370 nan 0.000 0.447 73 A N 1.544 124.480 122.820 0.193 0.000 1.997 73 A HA -0.244 4.077 4.320 0.000 0.000 0.221 73 A C 1.807 179.511 177.584 0.200 0.000 1.172 73 A CA 2.029 54.197 52.037 0.219 0.000 0.645 73 A CB -0.446 18.635 19.000 0.135 0.000 0.813 73 A HN 0.134 nan 8.150 nan 0.000 0.454 74 D N -0.682 119.804 120.400 0.143 0.000 2.149 74 D HA -0.169 4.471 4.640 0.000 0.000 0.198 74 D C 1.851 178.217 176.300 0.111 0.000 0.990 74 D CA 1.460 55.538 54.000 0.130 0.000 0.839 74 D CB -0.307 40.585 40.800 0.153 0.000 0.948 74 D HN 0.756 nan 8.370 nan 0.000 0.460 75 E N -0.112 120.108 120.200 0.033 0.000 2.007 75 E HA -0.176 4.174 4.350 0.000 0.000 0.194 75 E C 2.130 178.684 176.600 -0.076 0.000 0.999 75 E CA 1.128 57.454 56.400 -0.124 0.000 0.811 75 E CB -0.129 29.321 29.700 -0.415 0.000 0.762 75 E HN 0.321 nan 8.360 nan 0.000 0.450 76 W N 1.179 122.528 121.300 0.083 0.000 2.374 76 W HA -0.109 4.551 4.660 0.000 0.000 0.288 76 W C 2.142 178.747 176.519 0.144 0.000 1.218 76 W CA 0.817 58.229 57.345 0.111 0.000 1.245 76 W CB -0.187 29.309 29.460 0.060 0.000 1.126 76 W HN 0.214 nan 8.180 nan 0.000 0.545 77 E N 0.498 120.884 120.200 0.311 0.000 2.265 77 E HA -0.195 4.155 4.350 0.000 0.000 0.196 77 E C 1.972 178.679 176.600 0.178 0.000 0.996 77 E CA 1.467 57.994 56.400 0.212 0.000 0.832 77 E CB -0.454 29.335 29.700 0.149 0.000 0.756 77 E HN 0.494 nan 8.360 nan 0.000 0.491 78 M N -1.785 117.924 119.600 0.182 0.000 2.495 78 M HA 0.195 4.675 4.480 0.000 0.000 0.237 78 M C 0.202 176.608 176.300 0.177 0.000 1.131 78 M CA 0.159 55.544 55.300 0.141 0.000 1.032 78 M CB 0.068 32.734 32.600 0.109 0.000 1.513 78 M HN -0.019 nan 8.290 nan 0.000 0.488 79 W N 1.821 123.163 121.300 0.070 0.000 2.471 79 W HA 0.548 5.208 4.660 0.000 0.000 0.318 79 W C 0.258 176.838 176.519 0.102 0.000 1.034 79 W CA 0.124 57.511 57.345 0.069 0.000 1.224 79 W CB 1.447 30.936 29.460 0.049 0.000 1.335 79 W HN 0.053 nan 8.180 nan 0.000 0.452 80 K N 2.797 122.862 120.400 -0.558 0.000 2.562 80 K HA 0.598 4.918 4.320 0.000 0.000 0.218 80 K C 0.182 176.209 176.600 -0.955 0.000 1.374 80 K CA 0.909 56.947 56.287 -0.415 0.000 0.996 80 K CB 0.538 32.938 32.500 -0.166 0.000 1.127 80 K HN 0.678 nan 8.250 nan 0.000 0.603 81 S N -0.974 113.760 115.700 -1.611 0.000 2.579 81 S HA 0.601 5.071 4.470 0.000 0.000 0.272 81 S C 1.170 175.228 174.600 -0.904 0.000 1.141 81 S CA 0.252 57.830 58.200 -1.037 0.000 0.843 81 S CB 1.230 64.157 63.200 -0.455 0.000 1.122 81 S HN 0.923 nan 8.310 nan 0.000 0.468 82 R N 0.518 120.954 120.500 -0.107 0.000 2.211 82 R HA 0.146 4.486 4.340 0.000 0.000 0.240 82 R C 2.368 178.729 176.300 0.102 0.000 1.144 82 R CA 2.920 59.173 56.100 0.256 0.000 0.992 82 R CB -1.924 28.502 30.300 0.211 0.000 0.869 82 R HN 1.557 nan 8.270 nan 0.000 0.462 83 S N 1.063 116.722 115.700 -0.068 0.000 2.395 83 S HA 0.023 4.493 4.470 0.000 0.000 0.225 83 S C 1.049 175.604 174.600 -0.076 0.000 1.027 83 S CA 0.431 58.598 58.200 -0.056 0.000 0.965 83 S CB 0.019 63.169 63.200 -0.083 0.000 0.812 83 S HN 0.642 nan 8.310 nan 0.000 0.482 84 D N 2.405 122.657 120.400 -0.247 0.000 2.443 84 D HA 0.158 4.798 4.640 0.000 0.000 0.234 84 D C -2.273 174.051 176.300 0.040 0.000 1.172 84 D CA -0.605 53.248 54.000 -0.246 0.000 0.878 84 D CB 0.577 40.990 40.800 -0.645 0.000 1.204 84 D HN 0.236 nan 8.370 nan 0.000 0.453 85 P HA 0.050 nan 4.420 nan 0.000 0.274 85 P C -0.452 177.006 177.300 0.263 0.000 1.237 85 P CA -0.347 62.845 63.100 0.154 0.000 0.793 85 P CB 0.789 32.532 31.700 0.071 0.000 0.977 86 V N 3.345 123.333 119.914 0.125 0.000 2.225 86 V HA -0.002 4.118 4.120 0.000 0.000 0.264 86 V C 1.775 177.863 176.094 -0.008 0.000 1.067 86 V CA -0.346 61.985 62.300 0.051 0.000 0.903 86 V CB -0.045 31.772 31.823 -0.010 0.000 1.136 86 V HN 0.471 nan 8.190 nan 0.000 0.456 87 L N 3.621 124.836 121.223 -0.014 0.000 2.113 87 L HA -0.300 4.040 4.340 0.000 0.000 0.237 87 L C 2.825 179.649 176.870 -0.077 0.000 1.113 87 L CA 3.155 57.950 54.840 -0.075 0.000 0.837 87 L CB -0.783 41.230 42.059 -0.076 0.000 0.929 87 L HN 0.876 nan 8.230 nan 0.000 0.449 88 H N -1.483 117.479 119.070 -0.178 0.000 2.426 88 H HA -0.157 4.399 4.556 0.000 0.000 0.298 88 H C 2.185 177.472 175.328 -0.068 0.000 1.107 88 H CA 2.055 58.025 56.048 -0.132 0.000 1.298 88 H CB -0.567 29.114 29.762 -0.135 0.000 1.377 88 H HN 0.422 nan 8.280 nan 0.000 0.519 89 I N 1.900 122.155 120.570 -0.524 0.000 2.277 89 I HA -0.151 4.020 4.170 0.000 0.000 0.243 89 I C 1.812 177.843 176.117 -0.145 0.000 1.094 89 I CA 0.961 62.023 61.300 -0.396 0.000 1.393 89 I CB -0.963 36.811 38.000 -0.376 0.000 1.078 89 I HN 0.104 nan 8.210 nan 0.000 0.417 90 D N 0.811 121.144 120.400 -0.111 0.000 2.133 90 D HA -0.188 4.453 4.640 0.000 0.000 0.195 90 D C 2.362 178.641 176.300 -0.036 0.000 0.997 90 D CA 1.109 55.071 54.000 -0.062 0.000 0.840 90 D CB -0.207 40.540 40.800 -0.087 0.000 0.947 90 D HN 0.243 nan 8.370 nan 0.000 0.452 91 L N -0.445 120.721 121.223 -0.095 0.000 2.217 91 L HA -0.093 4.247 4.340 0.000 0.000 0.211 91 L C 2.815 179.811 176.870 0.211 0.000 1.107 91 L CA 1.050 55.864 54.840 -0.042 0.000 0.783 91 L CB -0.306 41.639 42.059 -0.191 0.000 0.919 91 L HN 0.058 nan 8.230 nan 0.000 0.442 92 R N 0.535 121.133 120.500 0.163 0.000 2.189 92 R HA -0.039 4.301 4.340 0.000 0.000 0.218 92 R C 2.061 178.448 176.300 0.145 0.000 1.074 92 R CA 1.028 57.295 56.100 0.279 0.000 0.991 92 R CB -0.852 29.543 30.300 0.158 0.000 0.883 92 R HN 0.404 nan 8.270 nan 0.000 0.457 93 R N -2.424 118.139 120.500 0.104 0.000 2.312 93 R HA 0.105 4.445 4.340 0.000 0.000 0.205 93 R C 1.545 177.923 176.300 0.129 0.000 0.904 93 R CA 0.472 56.602 56.100 0.049 0.000 1.052 93 R CB 0.069 30.384 30.300 0.024 0.000 1.014 93 R HN 0.721 nan 8.270 nan 0.000 0.503 94 W N 0.804 122.107 121.300 0.005 0.000 2.683 94 W HA 0.359 5.019 4.660 0.000 0.000 0.267 94 W C 0.125 176.679 176.519 0.059 0.000 1.243 94 W CA 0.067 57.423 57.345 0.019 0.000 1.380 94 W CB 0.448 29.912 29.460 0.007 0.000 1.063 94 W HN -0.147 nan 8.180 nan 0.000 0.599 95 A N 1.543 124.544 122.820 0.301 0.000 2.354 95 A HA 0.191 4.511 4.320 0.000 0.000 0.269 95 A C 0.592 178.175 177.584 -0.002 0.000 1.109 95 A CA 0.267 52.357 52.037 0.088 0.000 0.800 95 A CB 0.376 19.709 19.000 0.555 0.000 1.045 95 A HN 0.323 nan 8.150 nan 0.000 0.489 96 D N 0.059 120.388 120.400 -0.119 0.000 2.323 96 D HA 0.143 4.783 4.640 0.000 0.000 0.218 96 D C -0.067 176.288 176.300 0.092 0.000 0.973 96 D CA 0.868 54.824 54.000 -0.072 0.000 0.890 96 D CB 0.232 40.948 40.800 -0.140 0.000 1.011 96 D HN 0.356 nan 8.370 nan 0.000 0.499 97 L N 0.403 121.713 121.223 0.146 0.000 2.422 97 L HA 0.591 4.932 4.340 0.000 0.000 0.264 97 L C -1.486 175.507 176.870 0.205 0.000 0.984 97 L CA -0.858 54.114 54.840 0.219 0.000 0.819 97 L CB 1.746 43.866 42.059 0.102 0.000 1.330 97 L HN -0.084 nan 8.230 nan 0.000 0.410 98 L N 4.045 125.345 121.223 0.127 0.000 2.366 98 L HA 0.743 5.083 4.340 0.000 0.000 0.266 98 L C -0.983 175.811 176.870 -0.127 0.000 1.010 98 L CA -0.586 54.154 54.840 -0.167 0.000 0.879 98 L CB 0.982 42.524 42.059 -0.861 0.000 1.228 98 L HN 0.739 nan 8.230 nan 0.000 0.439 99 L N 4.227 125.424 121.223 -0.044 0.000 2.292 99 L HA 0.786 5.126 4.340 0.000 0.000 0.284 99 L C 0.054 176.905 176.870 -0.033 0.000 1.065 99 L CA -0.332 54.498 54.840 -0.017 0.000 0.806 99 L CB 1.730 43.794 42.059 0.010 0.000 1.175 99 L HN 0.353 nan 8.230 nan 0.000 0.431 100 V N 6.122 126.030 119.914 -0.009 0.000 2.250 100 V HA 0.671 4.791 4.120 0.000 0.000 0.268 100 V C 0.158 176.272 176.094 0.033 0.000 1.043 100 V CA -0.137 62.158 62.300 -0.008 0.000 0.814 100 V CB 0.509 32.311 31.823 -0.035 0.000 1.072 100 V HN 0.952 nan 8.190 nan 0.000 0.451 101 A N 7.179 130.007 122.820 0.014 0.000 2.323 101 A HA 0.904 5.224 4.320 0.000 0.000 0.305 101 A C -2.675 174.910 177.584 0.002 0.000 1.275 101 A CA -1.452 50.594 52.037 0.015 0.000 0.804 101 A CB 1.286 20.286 19.000 0.000 0.000 1.152 101 A HN 0.492 nan 8.150 nan 0.000 0.487 102 P HA 0.423 nan 4.420 nan 0.000 0.285 102 P C -0.861 176.464 177.300 0.042 0.000 1.269 102 P CA -0.606 62.510 63.100 0.027 0.000 0.844 102 P CB 1.781 33.480 31.700 -0.002 0.000 1.094 103 L N 2.559 123.827 121.223 0.074 0.000 2.276 103 L HA 0.297 4.637 4.340 0.000 0.000 0.286 103 L C -0.165 176.742 176.870 0.061 0.000 1.024 103 L CA -0.680 54.190 54.840 0.050 0.000 0.826 103 L CB 0.600 42.694 42.059 0.058 0.000 1.211 103 L HN 0.413 nan 8.230 nan 0.000 0.422 104 D N 3.400 123.820 120.400 0.033 0.000 2.383 104 D HA 0.234 4.875 4.640 0.000 0.000 0.248 104 D C 1.041 177.359 176.300 0.031 0.000 1.170 104 D CA -0.096 53.929 54.000 0.041 0.000 0.977 104 D CB 1.221 42.040 40.800 0.032 0.000 1.120 104 D HN 0.459 nan 8.370 nan 0.000 0.481 105 A N 0.447 123.289 122.820 0.038 0.000 2.076 105 A HA -0.257 4.063 4.320 0.000 0.000 0.220 105 A C 1.910 179.477 177.584 -0.028 0.000 1.160 105 A CA 1.929 53.969 52.037 0.005 0.000 0.653 105 A CB -1.122 17.876 19.000 -0.003 0.000 0.801 105 A HN 0.702 nan 8.150 nan 0.000 0.455 106 N N -0.659 118.031 118.700 -0.017 0.000 2.132 106 N HA -0.098 4.643 4.740 0.000 0.000 0.187 106 N C 1.624 177.114 175.510 -0.032 0.000 1.038 106 N CA 2.110 55.145 53.050 -0.024 0.000 0.846 106 N CB -0.348 38.134 38.487 -0.008 0.000 1.012 106 N HN 0.298 nan 8.380 nan 0.000 0.429 107 T N 0.917 115.453 114.554 -0.030 0.000 2.881 107 T HA -0.098 4.252 4.350 0.000 0.000 0.270 107 T C 1.748 176.399 174.700 -0.081 0.000 1.068 107 T CA 0.758 62.829 62.100 -0.049 0.000 1.131 107 T CB -0.299 68.540 68.868 -0.048 0.000 0.871 107 T HN 0.169 nan 8.240 nan 0.000 0.479 108 L N 1.906 123.078 121.223 -0.084 0.000 2.017 108 L HA 0.146 4.487 4.340 0.000 0.000 0.208 108 L C 2.553 179.369 176.870 -0.090 0.000 1.073 108 L CA 1.997 56.766 54.840 -0.118 0.000 0.745 108 L CB -1.167 40.835 42.059 -0.095 0.000 0.894 108 L HN 0.272 nan 8.230 nan 0.000 0.432 109 G N -1.286 107.474 108.800 -0.068 0.000 2.484 109 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 109 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 109 G C 1.683 176.558 174.900 -0.042 0.000 1.130 109 G CA 0.587 45.655 45.100 -0.053 0.000 0.784 109 G HN 0.386 nan 8.290 nan 0.000 0.543 110 K N -0.236 120.137 120.400 -0.044 0.000 2.044 110 K HA 0.078 4.398 4.320 0.000 0.000 0.204 110 K C 2.572 179.153 176.600 -0.032 0.000 1.049 110 K CA 0.666 56.933 56.287 -0.034 0.000 0.945 110 K CB -0.192 32.288 32.500 -0.034 0.000 0.724 110 K HN 0.147 nan 8.250 nan 0.000 0.440 111 V N 1.399 121.281 119.914 -0.053 0.000 2.343 111 V HA -0.249 3.872 4.120 0.000 0.000 0.247 111 V C 2.277 178.367 176.094 -0.007 0.000 1.051 111 V CA 2.030 64.301 62.300 -0.048 0.000 1.036 111 V CB -0.550 31.202 31.823 -0.118 0.000 0.654 111 V HN 0.369 nan 8.190 nan 0.000 0.451 112 A N -0.481 122.325 122.820 -0.024 0.000 1.948 112 A HA -0.200 4.120 4.320 0.000 0.000 0.220 112 A C 2.160 179.746 177.584 0.004 0.000 1.177 112 A CA 2.335 54.368 52.037 -0.007 0.000 0.636 112 A CB -0.456 18.529 19.000 -0.026 0.000 0.815 112 A HN 0.546 nan 8.150 nan 0.000 0.449 113 S N -1.022 114.676 115.700 -0.003 0.000 2.582 113 S HA 0.411 4.881 4.470 0.000 0.000 0.234 113 S C 0.979 175.584 174.600 0.009 0.000 0.961 113 S CA 0.294 58.495 58.200 0.002 0.000 0.953 113 S CB -0.084 63.113 63.200 -0.005 0.000 0.800 113 S HN 1.553 nan 8.310 nan 0.000 0.471 114 G N 2.311 111.122 108.800 0.018 0.000 2.386 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 114 G C -0.205 174.704 174.900 0.015 0.000 0.979 114 G CA -0.031 45.084 45.100 0.026 0.000 1.193 114 G HN 0.584 nan 8.290 nan 0.000 0.508 115 I N 0.692 121.265 120.570 0.005 0.000 2.371 115 I HA 0.268 4.438 4.170 0.000 0.000 0.282 115 I C 0.862 176.976 176.117 -0.004 0.000 1.031 115 I CA -0.769 60.531 61.300 -0.000 0.000 1.180 115 I CB 1.505 39.501 38.000 -0.007 0.000 1.336 115 I HN 0.400 nan 8.210 nan 0.000 0.467 116 c N 6.542 125.141 118.600 -0.001 0.000 2.136 116 c HA 0.355 4.926 4.570 0.000 0.000 0.381 116 c C 1.038 175.121 174.090 -0.011 0.000 1.039 116 c CA -0.585 55.737 56.329 -0.011 0.000 1.491 116 c CB -0.950 41.553 42.510 -0.012 0.000 1.663 116 c HN 0.798 nan 8.230 nan 0.000 0.470 117 D N 2.564 122.963 120.400 -0.002 0.000 2.395 117 D HA 0.110 4.751 4.640 0.000 0.000 0.213 117 D C -0.016 176.302 176.300 0.031 0.000 1.110 117 D CA 0.106 54.115 54.000 0.015 0.000 0.835 117 D CB -0.115 40.690 40.800 0.009 0.000 0.965 117 D HN 0.762 nan 8.370 nan 0.000 0.505 118 N N -1.125 117.584 118.700 0.015 0.000 2.710 118 N HA 0.112 4.852 4.740 0.000 0.000 0.257 118 N C 0.329 175.833 175.510 -0.011 0.000 1.327 118 N CA -0.915 52.153 53.050 0.029 0.000 0.861 118 N CB 1.080 39.586 38.487 0.032 0.000 1.532 118 N HN -0.161 nan 8.380 nan 0.000 0.499 119 L N 0.113 121.333 121.223 -0.005 0.000 2.089 119 L HA -0.090 4.250 4.340 0.000 0.000 0.213 119 L C 1.424 178.282 176.870 -0.019 0.000 1.079 119 L CA 1.713 56.531 54.840 -0.037 0.000 0.758 119 L CB -0.850 41.208 42.059 -0.002 0.000 0.891 119 L HN 0.786 nan 8.230 nan 0.000 0.433 120 L N -0.318 120.901 121.223 -0.007 0.000 1.938 120 L HA -0.161 4.179 4.340 0.000 0.000 0.212 120 L C 2.678 179.521 176.870 -0.046 0.000 1.085 120 L CA 2.816 57.641 54.840 -0.026 0.000 0.760 120 L CB -1.699 40.348 42.059 -0.021 0.000 0.888 120 L HN 0.608 nan 8.230 nan 0.000 0.433 121 T N -2.708 111.820 114.554 -0.045 0.000 2.836 121 T HA -0.283 4.067 4.350 0.000 0.000 0.268 121 T C 1.896 176.581 174.700 -0.025 0.000 1.080 121 T CA 1.717 63.787 62.100 -0.050 0.000 1.128 121 T CB -1.756 67.090 68.868 -0.038 0.000 0.839 121 T HN 0.531 nan 8.240 nan 0.000 0.507 122 c N 0.281 118.870 118.600 -0.018 0.000 2.486 122 c HA 0.177 4.747 4.570 0.000 0.000 0.279 122 c C 2.935 177.120 174.090 0.160 0.000 1.302 122 c CA 0.006 56.353 56.329 0.029 0.000 1.720 122 c CB -1.136 41.276 42.510 -0.164 0.000 2.030 122 c HN 0.467 nan 8.230 nan 0.000 0.490 123 V N 1.773 121.750 119.914 0.106 0.000 2.282 123 V HA -0.333 3.787 4.120 0.000 0.000 0.249 123 V C 2.418 178.554 176.094 0.069 0.000 1.057 123 V CA 2.353 64.714 62.300 0.102 0.000 1.032 123 V CB -0.600 31.227 31.823 0.007 0.000 0.645 123 V HN 0.553 nan 8.190 nan 0.000 0.447 124 M N -0.400 119.165 119.600 -0.058 0.000 2.059 124 M HA -0.199 4.282 4.480 0.000 0.000 0.259 124 M C 2.363 178.700 176.300 0.062 0.000 1.072 124 M CA 2.085 57.304 55.300 -0.135 0.000 1.117 124 M CB -0.712 31.743 32.600 -0.242 0.000 1.320 124 M HN 0.158 nan 8.290 nan 0.000 0.408 125 R N 1.014 121.556 120.500 0.070 0.000 2.341 125 R HA -0.025 4.315 4.340 0.000 0.000 0.213 125 R C 1.259 177.655 176.300 0.160 0.000 1.082 125 R CA 1.409 57.580 56.100 0.118 0.000 1.017 125 R CB -0.456 29.892 30.300 0.081 0.000 0.860 125 R HN 0.416 nan 8.270 nan 0.000 0.473 126 A N -1.341 121.595 122.820 0.193 0.000 2.431 126 A HA 0.139 4.459 4.320 0.000 0.000 0.239 126 A C 0.401 178.128 177.584 0.238 0.000 1.230 126 A CA -0.663 51.474 52.037 0.166 0.000 0.928 126 A CB -0.550 18.508 19.000 0.097 0.000 1.006 126 A HN 0.467 nan 8.150 nan 0.000 0.520 127 W N 0.945 122.265 121.300 0.033 0.000 2.133 127 W HA 0.043 4.703 4.660 0.000 0.000 0.354 127 W C -1.303 175.249 176.519 0.054 0.000 1.317 127 W CA 0.637 58.008 57.345 0.043 0.000 1.386 127 W CB 0.372 29.870 29.460 0.064 0.000 1.281 127 W HN 0.192 nan 8.180 nan 0.000 0.648 128 D N 0.568 120.497 120.400 -0.784 0.000 2.481 128 D HA 0.241 4.881 4.640 0.000 0.000 0.246 128 D C 1.262 177.264 176.300 -0.498 0.000 1.109 128 D CA -0.068 53.580 54.000 -0.587 0.000 0.845 128 D CB 1.427 41.841 40.800 -0.643 0.000 1.160 128 D HN 0.391 nan 8.370 nan 0.000 0.534 129 R N 1.447 121.861 120.500 -0.142 0.000 2.249 129 R HA -0.124 4.217 4.340 0.000 0.000 0.230 129 R C 1.823 178.080 176.300 -0.072 0.000 1.121 129 R CA 1.857 57.945 56.100 -0.020 0.000 0.997 129 R CB -1.324 28.984 30.300 0.013 0.000 0.867 129 R HN 0.539 nan 8.270 nan 0.000 0.465 130 S N -0.120 115.489 115.700 -0.152 0.000 2.447 130 S HA -0.039 4.431 4.470 0.000 0.000 0.233 130 S C 0.691 175.212 174.600 -0.131 0.000 1.006 130 S CA 0.751 58.875 58.200 -0.127 0.000 0.957 130 S CB -0.012 63.102 63.200 -0.143 0.000 0.773 130 S HN 0.716 nan 8.310 nan 0.000 0.507 131 K N 1.941 122.207 120.400 -0.223 0.000 2.221 131 K HA 0.530 4.851 4.320 0.000 0.000 0.243 131 K C -2.994 173.687 176.600 0.136 0.000 0.968 131 K CA -2.610 53.600 56.287 -0.127 0.000 0.846 131 K CB 1.206 33.497 32.500 -0.347 0.000 1.141 131 K HN 0.097 nan 8.250 nan 0.000 0.434 132 P HA 0.244 nan 4.420 nan 0.000 0.288 132 P C -1.108 176.489 177.300 0.495 0.000 1.267 132 P CA -0.482 62.824 63.100 0.344 0.000 0.815 132 P CB 0.999 32.816 31.700 0.193 0.000 0.989 133 L N 4.287 125.769 121.223 0.432 0.000 2.454 133 L HA 0.364 4.704 4.340 0.000 0.000 0.258 133 L C -0.670 176.329 176.870 0.215 0.000 1.025 133 L CA -0.725 54.239 54.840 0.208 0.000 0.901 133 L CB 0.245 42.359 42.059 0.092 0.000 1.210 133 L HN 0.214 nan 8.230 nan 0.000 0.457 134 L N 3.497 124.798 121.223 0.131 0.000 2.264 134 L HA 0.541 4.882 4.340 0.000 0.000 0.289 134 L C -0.264 176.676 176.870 0.116 0.000 1.044 134 L CA -0.577 54.319 54.840 0.094 0.000 0.807 134 L CB 0.363 42.442 42.059 0.035 0.000 1.192 134 L HN 0.399 nan 8.230 nan 0.000 0.425 135 F N 1.086 121.048 119.950 0.020 0.000 2.594 135 F HA 0.874 5.402 4.527 0.000 0.000 0.335 135 F C -0.108 175.709 175.800 0.029 0.000 1.058 135 F CA -1.290 56.709 58.000 -0.001 0.000 0.981 135 F CB 1.233 40.225 39.000 -0.012 0.000 1.289 135 F HN 0.559 nan 8.300 nan 0.000 0.490 136 C N 2.331 121.811 119.300 0.299 0.000 3.233 136 C HA 0.665 5.126 4.460 0.000 0.000 0.299 136 C C -2.670 172.472 174.990 0.252 0.000 1.060 136 C CA -1.985 57.123 59.018 0.149 0.000 1.382 136 C CB -0.433 27.323 27.740 0.027 0.000 1.828 136 C HN 0.588 nan 8.230 nan 0.000 0.530 137 P HA 0.304 nan 4.420 nan 0.000 0.264 137 P C 0.318 177.733 177.300 0.192 0.000 1.173 137 P CA 1.122 64.463 63.100 0.401 0.000 0.761 137 P CB 0.607 32.757 31.700 0.751 0.000 0.794 138 A N 3.168 126.077 122.820 0.148 0.000 3.422 138 A HA 0.381 4.701 4.320 0.000 0.000 0.271 138 A C 0.142 177.750 177.584 0.039 0.000 1.104 138 A CA -0.515 51.537 52.037 0.025 0.000 0.899 138 A CB -0.338 18.654 19.000 -0.013 0.000 1.309 138 A HN 0.429 nan 8.150 nan 0.000 0.580 139 M N 0.168 119.835 119.600 0.113 0.000 2.317 139 M HA 0.532 5.012 4.480 0.000 0.000 0.213 139 M C 0.482 176.817 176.300 0.058 0.000 0.765 139 M CA -0.743 54.624 55.300 0.113 0.000 1.874 139 M CB -0.007 32.725 32.600 0.219 0.000 1.113 139 M HN 0.477 nan 8.290 nan 0.000 0.906 140 N N -0.387 118.374 118.700 0.101 0.000 2.262 140 N HA 0.248 4.988 4.740 0.000 0.000 0.295 140 N C -0.084 175.499 175.510 0.121 0.000 1.161 140 N CA -0.158 52.930 53.050 0.064 0.000 0.767 140 N CB 2.065 40.581 38.487 0.047 0.000 1.499 140 N HN 0.526 nan 8.380 nan 0.000 0.476 141 T N 1.847 116.446 114.554 0.075 0.000 2.602 141 T HA -0.269 4.081 4.350 0.000 0.000 0.264 141 T C 1.766 176.568 174.700 0.170 0.000 1.085 141 T CA 2.851 65.017 62.100 0.109 0.000 1.164 141 T CB -0.718 68.185 68.868 0.060 0.000 0.860 141 T HN 0.735 nan 8.240 nan 0.000 0.442 142 A N 1.633 124.525 122.820 0.120 0.000 1.837 142 A HA -0.184 4.136 4.320 0.000 0.000 0.216 142 A C 2.389 180.062 177.584 0.147 0.000 1.210 142 A CA 2.393 54.499 52.037 0.116 0.000 0.632 142 A CB -1.046 18.002 19.000 0.079 0.000 0.843 142 A HN 0.533 nan 8.150 nan 0.000 0.448 143 M N -1.971 117.704 119.600 0.124 0.000 2.192 143 M HA -0.222 4.258 4.480 0.000 0.000 0.259 143 M C 2.182 178.571 176.300 0.149 0.000 1.071 143 M CA 1.866 57.224 55.300 0.096 0.000 1.082 143 M CB -0.347 32.297 32.600 0.072 0.000 1.373 143 M HN 0.816 nan 8.290 nan 0.000 0.408 144 W N 1.291 122.617 121.300 0.042 0.000 2.481 144 W HA -0.088 4.572 4.660 0.000 0.000 0.293 144 W C 1.959 178.526 176.519 0.079 0.000 1.201 144 W CA 1.918 59.296 57.345 0.055 0.000 1.328 144 W CB -0.160 29.323 29.460 0.038 0.000 1.112 144 W HN 0.250 nan 8.180 nan 0.000 0.546 145 E N 0.853 121.228 120.200 0.291 0.000 2.482 145 E HA -0.132 4.218 4.350 0.000 0.000 0.200 145 E C 0.261 176.927 176.600 0.109 0.000 1.147 145 E CA 0.533 57.045 56.400 0.188 0.000 0.912 145 E CB -1.270 28.528 29.700 0.164 0.000 0.938 145 E HN 0.332 nan 8.360 nan 0.000 0.519 146 H N -0.957 118.096 119.070 -0.029 0.000 2.595 146 H HA 0.415 4.971 4.556 0.000 0.000 0.346 146 H C -2.046 173.220 175.328 -0.103 0.000 1.181 146 H CA -1.918 54.100 56.048 -0.050 0.000 1.242 146 H CB 2.126 31.865 29.762 -0.039 0.000 1.652 146 H HN -0.097 nan 8.280 nan 0.000 0.548 147 P HA -0.066 nan 4.420 nan 0.000 0.197 147 P C 1.732 179.055 177.300 0.038 0.000 1.076 147 P CA 1.057 64.013 63.100 -0.240 0.000 0.876 147 P CB 0.186 31.653 31.700 -0.388 0.000 0.705 148 I N -1.418 119.246 120.570 0.156 0.000 2.705 148 I HA -0.443 3.727 4.170 0.000 0.000 0.229 148 I C 2.401 178.512 176.117 -0.010 0.000 0.887 148 I CA 2.465 63.833 61.300 0.113 0.000 1.226 148 I CB -2.061 36.027 38.000 0.147 0.000 0.945 148 I HN 0.244 nan 8.210 nan 0.000 0.391 149 T N -0.218 114.306 114.554 -0.049 0.000 2.721 149 T HA -0.157 4.193 4.350 0.000 0.000 0.268 149 T C 1.886 176.413 174.700 -0.289 0.000 1.038 149 T CA 2.856 64.804 62.100 -0.253 0.000 1.145 149 T CB -0.480 68.105 68.868 -0.472 0.000 0.858 149 T HN 0.571 nan 8.240 nan 0.000 0.459 150 A N 0.353 123.041 122.820 -0.220 0.000 1.835 150 A HA 0.037 4.357 4.320 0.000 0.000 0.213 150 A C 2.323 179.862 177.584 -0.075 0.000 1.210 150 A CA 1.700 53.643 52.037 -0.156 0.000 0.605 150 A CB -0.794 18.135 19.000 -0.118 0.000 0.860 150 A HN 0.603 nan 8.150 nan 0.000 0.447 151 Q N -0.936 118.831 119.800 -0.054 0.000 2.376 151 Q HA -0.274 4.067 4.340 0.000 0.000 0.211 151 Q C 2.021 178.008 176.000 -0.022 0.000 0.986 151 Q CA 1.942 57.728 55.803 -0.028 0.000 0.886 151 Q CB -0.069 28.657 28.738 -0.021 0.000 0.927 151 Q HN 0.815 nan 8.270 nan 0.000 0.457 152 Q N -1.398 118.380 119.800 -0.038 0.000 2.304 152 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 152 Q C 1.971 177.962 176.000 -0.014 0.000 0.936 152 Q CA 0.546 56.329 55.803 -0.033 0.000 0.878 152 Q CB 0.457 29.161 28.738 -0.056 0.000 0.983 152 Q HN 0.265 nan 8.270 nan 0.000 0.516 153 V N 1.689 121.593 119.914 -0.016 0.000 2.407 153 V HA -0.262 3.859 4.120 0.000 0.000 0.248 153 V C 1.640 177.820 176.094 0.145 0.000 1.055 153 V CA 2.080 64.434 62.300 0.090 0.000 1.049 153 V CB -0.325 31.552 31.823 0.090 0.000 0.662 153 V HN 0.407 nan 8.190 nan 0.000 0.455 154 D N -0.548 119.897 120.400 0.075 0.000 2.162 154 D HA -0.103 4.537 4.640 0.000 0.000 0.203 154 D C 2.459 178.790 176.300 0.050 0.000 0.967 154 D CA 1.369 55.411 54.000 0.071 0.000 0.840 154 D CB 0.134 40.958 40.800 0.039 0.000 0.972 154 D HN 0.551 nan 8.370 nan 0.000 0.482 155 Q N 0.680 120.498 119.800 0.029 0.000 2.248 155 Q HA -0.149 4.192 4.340 0.000 0.000 0.208 155 Q C 2.110 178.123 176.000 0.023 0.000 0.984 155 Q CA 1.028 56.841 55.803 0.015 0.000 0.875 155 Q CB -0.834 27.907 28.738 0.005 0.000 0.910 155 Q HN 0.230 nan 8.270 nan 0.000 0.433 156 L N -0.333 120.922 121.223 0.054 0.000 2.270 156 L HA 0.079 4.419 4.340 0.000 0.000 0.210 156 L C 2.987 179.912 176.870 0.092 0.000 1.104 156 L CA 1.897 56.791 54.840 0.090 0.000 0.804 156 L CB -0.193 41.908 42.059 0.070 0.000 0.937 156 L HN 0.461 nan 8.230 nan 0.000 0.450 157 K N -0.345 120.125 120.400 0.116 0.000 2.211 157 K HA 0.051 4.372 4.320 0.000 0.000 0.203 157 K C 2.119 178.705 176.600 -0.024 0.000 1.050 157 K CA 1.138 57.477 56.287 0.087 0.000 0.945 157 K CB -1.374 31.183 32.500 0.096 0.000 0.732 157 K HN 0.458 nan 8.250 nan 0.000 0.451 158 A N -0.341 122.460 122.820 -0.032 0.000 1.997 158 A HA 0.083 4.404 4.320 0.000 0.000 0.221 158 A C 2.400 179.910 177.584 -0.123 0.000 1.172 158 A CA 2.313 54.317 52.037 -0.056 0.000 0.645 158 A CB -0.948 18.030 19.000 -0.037 0.000 0.813 158 A HN 1.290 nan 8.150 nan 0.000 0.454 159 F N -0.750 119.048 119.950 -0.254 0.000 2.693 159 F HA 0.472 4.999 4.527 0.000 0.000 0.303 159 F C 1.586 177.071 175.800 -0.525 0.000 1.097 159 F CA 0.411 58.139 58.000 -0.454 0.000 1.330 159 F CB -1.383 37.157 39.000 -0.767 0.000 1.067 159 F HN 1.046 nan 8.300 nan 0.000 0.565 160 G N 0.199 108.838 108.800 -0.269 0.000 2.274 160 G HA2 -0.258 3.703 3.960 0.000 0.000 0.251 160 G HA3 -0.258 3.703 3.960 0.000 0.000 0.251 160 G C -0.227 174.674 174.900 0.002 0.000 0.836 160 G CA 0.526 45.575 45.100 -0.085 0.000 1.246 160 G HN 0.891 nan 8.290 nan 0.000 0.355 161 Y N -0.111 120.342 120.300 0.255 0.000 2.658 161 Y HA 0.477 5.027 4.550 0.000 0.000 0.276 161 Y C 1.787 177.841 175.900 0.256 0.000 1.167 161 Y CA -0.663 57.640 58.100 0.339 0.000 1.230 161 Y CB -0.161 38.574 38.460 0.457 0.000 1.144 161 Y HN 1.574 nan 8.280 nan 0.000 0.529 162 V N -0.148 119.881 119.914 0.192 0.000 5.560 162 V HA -0.209 3.911 4.120 0.000 0.000 0.297 162 V C 0.482 176.337 176.094 -0.399 0.000 0.697 162 V CA 1.003 63.281 62.300 -0.037 0.000 1.103 162 V CB -1.984 29.850 31.823 0.018 0.000 1.292 162 V HN 0.502 nan 8.190 nan 0.000 0.440 163 E N 3.108 122.937 120.200 -0.620 0.000 2.569 163 E HA 0.702 5.053 4.350 0.000 0.000 0.258 163 E C 0.916 177.223 176.600 -0.488 0.000 1.390 163 E CA 0.739 56.519 56.400 -1.033 0.000 1.049 163 E CB 0.511 29.908 29.700 -0.505 0.000 1.009 163 E HN 1.719 nan 8.360 nan 0.000 0.580 164 I N -0.721 119.647 120.570 -0.336 0.000 3.573 164 I HA 0.257 4.428 4.170 0.000 0.000 0.333 164 I C -0.608 175.450 176.117 -0.100 0.000 1.348 164 I CA -0.073 61.128 61.300 -0.165 0.000 0.942 164 I CB 0.163 38.080 38.000 -0.138 0.000 2.102 164 I HN 0.797 nan 8.210 nan 0.000 0.736 185 G N -1.534 107.253 108.800 -0.022 0.000 2.687 185 G HA2 -0.003 3.957 3.960 0.000 0.000 0.303 185 G HA3 -0.003 3.957 3.960 0.000 0.000 0.303 185 G C 2.063 176.949 174.900 -0.023 0.000 1.209 185 G CA 3.333 48.420 45.100 -0.021 0.000 0.968 185 G HN 2.847 nan 8.290 nan 0.000 0.549 186 T N 0.139 114.676 114.554 -0.027 0.000 2.634 186 T HA 0.012 4.362 4.350 0.000 0.000 0.256 186 T C 3.731 178.414 174.700 -0.028 0.000 1.131 186 T CA 4.761 66.844 62.100 -0.030 0.000 1.149 186 T CB -1.298 67.546 68.868 -0.039 0.000 0.849 186 T HN 2.338 nan 8.240 nan 0.000 0.457 187 I N 1.872 122.424 120.570 -0.030 0.000 2.069 187 I HA 0.196 4.366 4.170 0.000 0.000 0.237 187 I C 3.402 179.509 176.117 -0.017 0.000 1.053 187 I CA 3.651 64.935 61.300 -0.026 0.000 1.311 187 I CB -1.821 36.165 38.000 -0.023 0.000 1.030 187 I HN 0.928 nan 8.210 nan 0.000 0.398 188 V N 1.148 121.053 119.914 -0.015 0.000 2.223 188 V HA -0.442 3.678 4.120 0.000 0.000 0.253 188 V C 2.455 178.545 176.094 -0.008 0.000 1.061 188 V CA 5.580 67.875 62.300 -0.010 0.000 1.035 188 V CB -2.001 29.816 31.823 -0.010 0.000 0.653 188 V HN 0.867 nan 8.190 nan 0.000 0.454 189 D N -0.046 120.348 120.400 -0.010 0.000 2.137 189 D HA -0.272 4.368 4.640 0.000 0.000 0.189 189 D C 2.467 178.762 176.300 -0.008 0.000 0.998 189 D CA 4.321 58.316 54.000 -0.009 0.000 0.839 189 D CB -0.965 39.828 40.800 -0.011 0.000 0.962 189 D HN 1.166 nan 8.370 nan 0.000 0.446 190 K N -0.237 120.155 120.400 -0.012 0.000 2.259 190 K HA 0.250 4.571 4.320 0.000 0.000 0.206 190 K C 2.072 178.669 176.600 -0.004 0.000 1.044 190 K CA 2.075 58.355 56.287 -0.012 0.000 0.931 190 K CB -2.069 30.418 32.500 -0.022 0.000 0.726 190 K HN 1.580 nan 8.250 nan 0.000 0.467 191 V N 0.000 119.913 119.914 -0.001 0.000 2.409 191 V HA 0.000 4.120 4.120 0.000 0.000 0.244 191 V CA 0.000 62.304 62.300 0.007 0.000 1.235 191 V CB 0.000 31.828 31.823 0.008 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556