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 2r1a_1_G DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP DATA SEQUENCE GGXXXKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVLV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.114 176.094 0.033 0.000 1.182 28 V CA 0.000 62.319 62.300 0.033 0.000 1.235 28 V CB 0.000 31.842 31.823 0.032 0.000 1.184 29 T N 1.100 115.671 114.554 0.029 0.000 2.888 29 T HA 0.589 4.940 4.350 0.002 0.000 0.301 29 T C 1.371 176.087 174.700 0.027 0.000 1.001 29 T CA 1.944 64.060 62.100 0.028 0.000 1.147 29 T CB 0.260 69.142 68.868 0.023 0.000 0.931 29 T HN 2.938 nan 8.240 nan 0.000 0.541 30 G N 4.585 113.402 108.800 0.028 0.000 2.217 30 G HA2 -0.245 3.716 3.960 0.002 0.000 0.246 30 G HA3 -0.245 3.716 3.960 0.002 0.000 0.246 30 G C 0.710 175.631 174.900 0.034 0.000 0.990 30 G CA 0.587 45.704 45.100 0.028 0.000 0.627 30 G HN 0.721 nan 8.290 nan 0.000 0.522 31 D N 0.661 121.084 120.400 0.039 0.000 2.133 31 D HA -0.072 4.570 4.640 0.002 0.000 0.192 31 D C 2.537 178.877 176.300 0.067 0.000 1.001 31 D CA 1.984 56.014 54.000 0.050 0.000 0.844 31 D CB -0.537 40.291 40.800 0.048 0.000 0.944 31 D HN 0.422 nan 8.370 nan 0.000 0.447 32 T N 0.547 115.143 114.554 0.069 0.000 2.714 32 T HA -0.210 4.141 4.350 0.002 0.000 0.268 32 T C 0.083 174.822 174.700 0.064 0.000 1.036 32 T CA 1.829 63.984 62.100 0.091 0.000 1.148 32 T CB -0.495 68.414 68.868 0.068 0.000 0.856 32 T HN 0.412 nan 8.240 nan 0.000 0.462 33 D N 1.158 121.583 120.400 0.042 0.000 2.460 33 D HA 0.483 5.125 4.640 0.002 0.000 0.268 33 D C -0.245 176.067 176.300 0.020 0.000 1.153 33 D CA -0.618 53.397 54.000 0.024 0.000 0.929 33 D CB 0.560 41.371 40.800 0.019 0.000 1.015 33 D HN 0.017 nan 8.370 nan 0.000 0.502 34 Q N 1.227 121.036 119.800 0.015 0.000 2.522 34 Q HA 0.333 4.675 4.340 0.002 0.000 0.285 34 Q C -2.782 173.214 176.000 -0.007 0.000 0.982 34 Q CA -1.824 53.990 55.803 0.018 0.000 0.805 34 Q CB 2.306 31.067 28.738 0.039 0.000 1.457 34 Q HN 0.260 nan 8.270 nan 0.000 0.394 35 P HA 0.112 nan 4.420 nan 0.000 0.262 35 P C -0.454 176.781 177.300 -0.108 0.000 1.182 35 P CA 0.390 63.429 63.100 -0.102 0.000 0.761 35 P CB 0.203 31.840 31.700 -0.105 0.000 0.795 36 I N 4.090 124.547 120.570 -0.188 0.000 2.313 36 I HA 0.170 4.341 4.170 0.002 0.000 0.286 36 I C 1.140 177.134 176.117 -0.205 0.000 1.091 36 I CA -0.461 60.751 61.300 -0.146 0.000 1.216 36 I CB -0.250 37.649 38.000 -0.169 0.000 1.434 36 I HN 0.264 nan 8.210 nan 0.000 0.487 37 H N 6.641 125.665 119.070 -0.078 0.000 2.652 37 H HA 0.515 5.072 4.556 0.002 0.000 0.349 37 H C -0.281 174.970 175.328 -0.127 0.000 1.099 37 H CA -0.055 55.945 56.048 -0.080 0.000 1.417 37 H CB 1.871 31.601 29.762 -0.054 0.000 1.457 37 H HN 0.410 nan 8.280 nan 0.000 0.568 38 I N 2.445 122.983 120.570 -0.055 0.000 2.499 38 I HA 0.141 4.312 4.170 0.002 0.000 0.288 38 I C -0.439 175.621 176.117 -0.094 0.000 1.048 38 I CA -0.517 60.660 61.300 -0.204 0.000 1.062 38 I CB 2.149 39.798 38.000 -0.585 0.000 1.238 38 I HN 0.633 nan 8.210 nan 0.000 0.426 39 E N 5.344 125.511 120.200 -0.054 0.000 2.246 39 E HA 0.740 5.091 4.350 0.002 0.000 0.266 39 E C -1.074 175.557 176.600 0.052 0.000 0.880 39 E CA -0.605 55.813 56.400 0.030 0.000 0.762 39 E CB 2.248 31.964 29.700 0.026 0.000 1.180 39 E HN 0.601 nan 8.360 nan 0.000 0.416 40 S N 2.447 118.225 115.700 0.130 0.000 3.359 40 S HA 0.427 4.898 4.470 0.002 0.000 0.323 40 S C -0.369 174.296 174.600 0.108 0.000 1.143 40 S CA -0.303 57.979 58.200 0.136 0.000 0.989 40 S CB 1.035 64.375 63.200 0.233 0.000 1.375 40 S HN 0.439 nan 8.310 nan 0.000 0.728 41 D N 0.108 120.566 120.400 0.097 0.000 2.716 41 D HA 0.354 4.995 4.640 0.002 0.000 0.273 41 D C 0.293 176.621 176.300 0.046 0.000 1.024 41 D CA 0.612 54.648 54.000 0.060 0.000 0.944 41 D CB 0.179 41.005 40.800 0.044 0.000 1.186 41 D HN 0.482 nan 8.370 nan 0.000 0.485 42 Q N -0.297 119.530 119.800 0.045 0.000 2.418 42 Q HA 0.603 4.944 4.340 0.002 0.000 0.276 42 Q C -0.989 174.986 176.000 -0.040 0.000 1.081 42 Q CA -0.747 55.058 55.803 0.003 0.000 0.864 42 Q CB 2.450 31.185 28.738 -0.004 0.000 1.384 42 Q HN -0.006 nan 8.270 nan 0.000 0.467 43 Q N -1.170 118.556 119.800 -0.124 0.000 2.687 43 Q HA 0.697 5.038 4.340 0.002 0.000 0.295 43 Q C -1.610 174.258 176.000 -0.221 0.000 0.920 43 Q CA -0.717 54.915 55.803 -0.285 0.000 0.766 43 Q CB 1.793 30.163 28.738 -0.612 0.000 1.467 43 Q HN 0.453 nan 8.270 nan 0.000 0.415 44 S N -0.392 115.155 115.700 -0.255 0.000 2.685 44 S HA 0.933 5.405 4.470 0.002 0.000 0.282 44 S C -2.026 172.482 174.600 -0.154 0.000 1.159 44 S CA -0.217 57.891 58.200 -0.154 0.000 0.833 44 S CB 1.798 64.941 63.200 -0.095 0.000 1.151 44 S HN 1.184 nan 8.310 nan 0.000 0.485 45 L N 2.054 123.222 121.223 -0.093 0.000 2.545 45 L HA 0.703 5.044 4.340 0.002 0.000 0.258 45 L C -2.202 174.645 176.870 -0.039 0.000 0.942 45 L CA -0.463 54.335 54.840 -0.069 0.000 0.855 45 L CB 1.684 43.700 42.059 -0.073 0.000 1.374 45 L HN 1.023 nan 8.230 nan 0.000 0.411 46 D N 3.587 123.973 120.400 -0.024 0.000 2.389 46 D HA 0.552 5.193 4.640 0.002 0.000 0.256 46 D C 0.713 177.009 176.300 -0.007 0.000 1.239 46 D CA 0.267 54.259 54.000 -0.013 0.000 0.925 46 D CB 1.875 42.671 40.800 -0.007 0.000 1.145 46 D HN 0.755 nan 8.370 nan 0.000 0.542 47 M N 1.684 121.278 119.600 -0.009 0.000 2.492 47 M HA 0.220 4.701 4.480 0.002 0.000 0.262 47 M C 1.482 177.782 176.300 -0.001 0.000 1.090 47 M CA 1.601 56.898 55.300 -0.005 0.000 1.110 47 M CB -1.606 30.990 32.600 -0.007 0.000 1.407 47 M HN 0.534 nan 8.290 nan 0.000 0.470 48 Q N 1.036 120.835 119.800 -0.002 0.000 2.613 48 Q HA 0.520 4.862 4.340 0.002 0.000 0.228 48 Q C 1.256 177.258 176.000 0.004 0.000 1.318 48 Q CA 0.771 56.574 55.803 0.001 0.000 0.907 48 Q CB -1.796 26.942 28.738 -0.000 0.000 1.593 48 Q HN 2.346 nan 8.270 nan 0.000 0.559 49 G N -0.428 108.375 108.800 0.006 0.000 2.709 49 G HA2 0.360 4.321 3.960 0.002 0.000 0.228 49 G HA3 0.360 4.321 3.960 0.002 0.000 0.228 49 G C 0.095 175.002 174.900 0.010 0.000 1.215 49 G CA 0.145 45.251 45.100 0.010 0.000 1.003 49 G HN 2.161 nan 8.290 nan 0.000 0.584 50 N N -2.021 116.688 118.700 0.014 0.000 3.193 50 N HA 0.640 5.382 4.740 0.002 0.000 0.234 50 N C -0.841 174.683 175.510 0.023 0.000 1.267 50 N CA 0.432 53.492 53.050 0.017 0.000 0.875 50 N CB 1.475 39.973 38.487 0.019 0.000 1.592 50 N HN 1.751 nan 8.380 nan 0.000 0.648 51 V N 1.514 121.439 119.914 0.018 0.000 2.554 51 V HA 0.302 4.423 4.120 0.002 0.000 0.258 51 V C 0.102 176.203 176.094 0.012 0.000 0.919 51 V CA -0.685 61.629 62.300 0.024 0.000 0.910 51 V CB 0.950 32.782 31.823 0.016 0.000 1.100 51 V HN 0.740 nan 8.190 nan 0.000 0.491 52 V N 1.388 121.322 119.914 0.033 0.000 2.387 52 V HA 0.278 4.399 4.120 0.002 0.000 0.260 52 V C 0.744 176.867 176.094 0.048 0.000 1.054 52 V CA 0.203 62.503 62.300 -0.000 0.000 0.967 52 V CB 0.545 32.419 31.823 0.084 0.000 1.036 52 V HN 0.734 nan 8.190 nan 0.000 0.481 53 T N 6.170 120.691 114.554 -0.056 0.000 3.149 53 T HA 0.476 4.828 4.350 0.002 0.000 0.373 53 T C -0.215 174.475 174.700 -0.016 0.000 1.364 53 T CA -0.163 61.954 62.100 0.029 0.000 1.110 53 T CB -0.382 68.492 68.868 0.010 0.000 1.127 53 T HN 0.300 nan 8.240 nan 0.000 0.576 54 F N 2.983 122.950 119.950 0.027 0.000 2.484 54 F HA 0.419 4.947 4.527 0.002 0.000 0.360 54 F C 1.564 177.384 175.800 0.034 0.000 1.101 54 F CA -0.250 57.766 58.000 0.027 0.000 1.251 54 F CB 0.569 39.586 39.000 0.028 0.000 1.132 54 F HN 0.425 nan 8.300 nan 0.000 0.570 55 T N -0.861 113.800 114.554 0.178 0.000 2.838 55 T HA 0.841 5.193 4.350 0.002 0.000 0.292 55 T C 0.200 174.964 174.700 0.106 0.000 1.113 55 T CA -0.405 61.766 62.100 0.117 0.000 1.008 55 T CB 1.480 70.383 68.868 0.058 0.000 1.259 55 T HN 1.146 nan 8.240 nan 0.000 0.520 56 G N 1.225 110.071 108.800 0.077 0.000 2.947 56 G HA2 -0.181 3.780 3.960 0.002 0.000 0.251 56 G HA3 -0.181 3.780 3.960 0.002 0.000 0.251 56 G C -0.417 174.521 174.900 0.063 0.000 1.481 56 G CA -0.069 45.068 45.100 0.062 0.000 1.006 56 G HN 0.957 nan 8.290 nan 0.000 0.561 57 N N 0.963 119.701 118.700 0.064 0.000 2.791 57 N HA 0.432 5.174 4.740 0.002 0.000 0.265 57 N C -0.121 175.417 175.510 0.046 0.000 1.580 57 N CA -0.094 52.986 53.050 0.049 0.000 0.809 57 N CB 1.700 40.207 38.487 0.033 0.000 1.178 57 N HN 0.418 nan 8.380 nan 0.000 0.499 58 V N 2.138 122.084 119.914 0.053 0.000 2.655 58 V HA 0.175 4.296 4.120 0.002 0.000 0.300 58 V C 0.780 176.874 176.094 0.000 0.000 1.044 58 V CA 0.294 62.609 62.300 0.026 0.000 1.095 58 V CB 0.812 32.648 31.823 0.022 0.000 0.952 58 V HN 0.340 nan 8.190 nan 0.000 0.485 59 I N 5.053 125.608 120.570 -0.025 0.000 2.862 59 I HA 0.217 4.388 4.170 0.002 0.000 0.285 59 I C -0.160 175.928 176.117 -0.049 0.000 1.339 59 I CA -0.413 60.869 61.300 -0.031 0.000 1.002 59 I CB 1.517 39.497 38.000 -0.032 0.000 1.618 59 I HN 0.476 nan 8.210 nan 0.000 0.593 60 V N 4.860 124.737 119.914 -0.061 0.000 2.529 60 V HA 0.400 4.521 4.120 0.002 0.000 0.292 60 V C 0.431 176.509 176.094 -0.027 0.000 1.028 60 V CA 0.878 63.134 62.300 -0.073 0.000 1.074 60 V CB 0.921 32.689 31.823 -0.092 0.000 0.958 60 V HN 0.772 nan 8.190 nan 0.000 0.481 61 T N 3.685 118.235 114.554 -0.007 0.000 2.906 61 T HA 0.626 4.978 4.350 0.002 0.000 0.295 61 T C -0.820 173.910 174.700 0.049 0.000 1.075 61 T CA -0.693 61.416 62.100 0.016 0.000 1.005 61 T CB 1.926 70.793 68.868 -0.002 0.000 1.136 61 T HN 0.993 nan 8.240 nan 0.000 0.498 62 Q N 0.860 120.695 119.800 0.058 0.000 2.418 62 Q HA 0.457 4.798 4.340 0.002 0.000 0.240 62 Q C 0.444 176.484 176.000 0.067 0.000 0.859 62 Q CA 0.198 56.043 55.803 0.070 0.000 0.916 62 Q CB 0.747 29.522 28.738 0.061 0.000 1.448 62 Q HN 1.624 nan 8.270 nan 0.000 0.439 63 G N 2.101 110.940 108.800 0.065 0.000 2.611 63 G HA2 -0.470 3.492 3.960 0.002 0.000 0.301 63 G HA3 -0.470 3.492 3.960 0.002 0.000 0.301 63 G C 0.701 175.625 174.900 0.039 0.000 1.233 63 G CA 1.051 46.181 45.100 0.049 0.000 0.993 63 G HN 0.979 nan 8.290 nan 0.000 0.553 64 T N -0.327 114.252 114.554 0.042 0.000 2.951 64 T HA 0.273 4.624 4.350 0.002 0.000 0.268 64 T C 1.757 176.495 174.700 0.064 0.000 1.073 64 T CA 1.108 63.243 62.100 0.058 0.000 1.134 64 T CB -0.199 68.712 68.868 0.072 0.000 0.884 64 T HN 0.686 nan 8.240 nan 0.000 0.479 65 I N 2.456 123.038 120.570 0.020 0.000 2.948 65 I HA 0.346 4.518 4.170 0.002 0.000 0.303 65 I C 0.660 176.753 176.117 -0.040 0.000 1.224 65 I CA 0.576 61.845 61.300 -0.052 0.000 1.442 65 I CB -0.046 37.951 38.000 -0.004 0.000 1.328 65 I HN 0.384 nan 8.210 nan 0.000 0.578 66 K N 7.160 127.493 120.400 -0.112 0.000 2.619 66 K HA 0.689 5.010 4.320 0.002 0.000 0.251 66 K C -1.179 175.363 176.600 -0.098 0.000 0.987 66 K CA -0.458 55.782 56.287 -0.079 0.000 0.844 66 K CB 0.973 33.417 32.500 -0.093 0.000 1.237 66 K HN 0.561 nan 8.250 nan 0.000 0.447 67 I N 2.601 123.153 120.570 -0.031 0.000 2.378 67 I HA 0.381 4.552 4.170 0.002 0.000 0.291 67 I C -0.189 175.946 176.117 0.030 0.000 0.992 67 I CA -1.055 60.264 61.300 0.033 0.000 1.154 67 I CB 2.019 40.081 38.000 0.104 0.000 1.315 67 I HN 0.620 nan 8.210 nan 0.000 0.448 68 N N 5.788 124.518 118.700 0.049 0.000 2.392 68 N HA 0.782 5.523 4.740 0.002 0.000 0.283 68 N C -0.807 174.737 175.510 0.057 0.000 1.003 68 N CA -0.300 52.773 53.050 0.038 0.000 0.892 68 N CB 2.654 41.158 38.487 0.028 0.000 1.193 68 N HN 0.737 nan 8.380 nan 0.000 0.487 69 A N 1.597 124.449 122.820 0.053 0.000 2.557 69 A HA 0.426 4.747 4.320 0.002 0.000 0.292 69 A C -0.640 176.990 177.584 0.077 0.000 1.139 69 A CA -0.561 51.520 52.037 0.073 0.000 0.665 69 A CB 1.065 20.116 19.000 0.086 0.000 1.285 69 A HN 0.455 nan 8.150 nan 0.000 0.433 70 D N 0.220 120.679 120.400 0.099 0.000 2.458 70 D HA 0.136 4.777 4.640 0.002 0.000 0.252 70 D C 0.430 176.803 176.300 0.122 0.000 1.221 70 D CA 0.667 54.725 54.000 0.096 0.000 0.985 70 D CB -0.243 40.608 40.800 0.085 0.000 1.050 70 D HN 0.489 nan 8.370 nan 0.000 0.411 71 K N 0.694 121.185 120.400 0.152 0.000 2.237 71 K HA 0.398 4.719 4.320 0.002 0.000 0.270 71 K C -1.097 175.652 176.600 0.249 0.000 1.015 71 K CA -0.176 56.217 56.287 0.176 0.000 0.949 71 K CB 1.018 33.590 32.500 0.120 0.000 0.976 71 K HN -0.169 nan 8.250 nan 0.000 0.472 72 V N 3.763 123.825 119.914 0.246 0.000 2.733 72 V HA 0.272 4.393 4.120 0.002 0.000 0.306 72 V C -1.178 175.073 176.094 0.262 0.000 1.084 72 V CA -0.893 61.548 62.300 0.235 0.000 0.905 72 V CB 2.155 34.054 31.823 0.127 0.000 1.010 72 V HN 0.518 nan 8.190 nan 0.000 0.424 73 V N 5.387 125.443 119.914 0.236 0.000 2.327 73 V HA 0.310 4.431 4.120 0.002 0.000 0.272 73 V C -0.137 176.036 176.094 0.132 0.000 1.019 73 V CA -0.579 61.840 62.300 0.197 0.000 0.814 73 V CB 1.698 33.647 31.823 0.211 0.000 1.040 73 V HN 0.646 nan 8.190 nan 0.000 0.440 74 V N 5.784 125.780 119.914 0.136 0.000 2.408 74 V HA 0.678 4.800 4.120 0.002 0.000 0.267 74 V C 0.468 176.600 176.094 0.063 0.000 1.047 74 V CA 0.619 62.961 62.300 0.071 0.000 0.937 74 V CB 1.494 33.358 31.823 0.068 0.000 0.999 74 V HN 0.962 nan 8.190 nan 0.000 0.472 75 T N 4.907 119.479 114.554 0.030 0.000 2.932 75 T HA 0.626 4.978 4.350 0.002 0.000 0.289 75 T C -0.454 174.255 174.700 0.015 0.000 1.039 75 T CA -0.904 61.214 62.100 0.030 0.000 1.024 75 T CB 1.608 70.499 68.868 0.038 0.000 1.090 75 T HN 0.857 nan 8.240 nan 0.000 0.496 76 R N 2.706 123.217 120.500 0.018 0.000 2.625 76 R HA 0.375 4.717 4.340 0.002 0.000 0.286 76 R C -2.255 174.056 176.300 0.018 0.000 1.406 76 R CA -1.616 54.492 56.100 0.013 0.000 1.052 76 R CB 1.227 31.533 30.300 0.009 0.000 1.203 76 R HN 0.501 nan 8.270 nan 0.000 0.502 77 P HA 0.064 nan 4.420 nan 0.000 0.229 77 P C 0.474 177.787 177.300 0.021 0.000 1.160 77 P CA 0.625 63.740 63.100 0.026 0.000 0.777 77 P CB 0.571 32.291 31.700 0.034 0.000 0.814 78 G N -1.201 107.610 108.800 0.018 0.000 3.345 78 G HA2 0.604 4.565 3.960 0.002 0.000 0.202 78 G HA3 0.604 4.565 3.960 0.002 0.000 0.202 78 G C -0.063 174.843 174.900 0.011 0.000 1.740 78 G CA 0.146 45.255 45.100 0.015 0.000 0.806 78 G HN 0.372 nan 8.290 nan 0.000 0.718 84 E N -0.275 119.909 120.200 -0.028 0.000 2.343 84 E HA 0.550 4.901 4.350 0.002 0.000 0.269 84 E C -0.124 176.437 176.600 -0.065 0.000 1.047 84 E CA -0.632 55.739 56.400 -0.048 0.000 0.874 84 E CB 2.088 31.740 29.700 -0.080 0.000 1.033 84 E HN 0.124 nan 8.360 nan 0.000 0.409 85 V N 4.108 123.979 119.914 -0.071 0.000 2.380 85 V HA 0.246 4.367 4.120 0.002 0.000 0.272 85 V C -0.483 175.525 176.094 -0.144 0.000 1.011 85 V CA -0.492 61.733 62.300 -0.124 0.000 0.826 85 V CB 0.207 31.966 31.823 -0.107 0.000 1.040 85 V HN 0.599 nan 8.190 nan 0.000 0.441 86 I N 3.459 123.934 120.570 -0.159 0.000 2.452 86 I HA 0.216 4.387 4.170 0.002 0.000 0.287 86 I C -0.153 175.895 176.117 -0.115 0.000 1.079 86 I CA 0.426 61.657 61.300 -0.115 0.000 1.387 86 I CB 0.474 38.394 38.000 -0.132 0.000 1.404 86 I HN 0.533 nan 8.210 nan 0.000 0.522 87 D N 5.527 125.892 120.400 -0.058 0.000 2.432 87 D HA 0.303 4.945 4.640 0.002 0.000 0.265 87 D C 0.380 176.622 176.300 -0.097 0.000 1.160 87 D CA -0.103 53.844 54.000 -0.088 0.000 0.911 87 D CB 1.244 42.057 40.800 0.021 0.000 1.052 87 D HN 0.621 nan 8.370 nan 0.000 0.508 88 G N 1.165 109.889 108.800 -0.127 0.000 2.432 88 G HA2 0.351 4.312 3.960 0.002 0.000 0.257 88 G HA3 0.351 4.312 3.960 0.002 0.000 0.257 88 G C -0.853 173.895 174.900 -0.253 0.000 1.238 88 G CA -0.090 44.971 45.100 -0.064 0.000 0.838 88 G HN 0.302 nan 8.290 nan 0.000 0.547 89 Y N 0.214 120.554 120.300 0.067 0.000 2.361 89 Y HA 0.618 5.169 4.550 0.002 0.000 0.337 89 Y C 0.670 176.604 175.900 0.057 0.000 0.965 89 Y CA -0.242 57.895 58.100 0.063 0.000 1.091 89 Y CB 2.747 41.240 38.460 0.056 0.000 1.182 89 Y HN 0.879 nan 8.280 nan 0.000 0.450 90 G N 0.321 109.229 108.800 0.179 0.000 2.660 90 G HA2 0.594 4.555 3.960 0.002 0.000 0.290 90 G HA3 0.594 4.555 3.960 0.002 0.000 0.290 90 G C -1.738 173.220 174.900 0.098 0.000 1.432 90 G CA -0.933 44.240 45.100 0.122 0.000 0.807 90 G HN 0.503 nan 8.290 nan 0.000 0.485 91 K N 1.366 121.805 120.400 0.065 0.000 2.842 91 K HA 0.719 5.040 4.320 0.002 0.000 0.176 91 K C -2.284 174.319 176.600 0.005 0.000 1.080 91 K CA -1.158 55.153 56.287 0.040 0.000 0.954 91 K CB 0.580 33.102 32.500 0.038 0.000 1.203 91 K HN 0.689 nan 8.250 nan 0.000 0.611 92 P HA 0.694 nan 4.420 nan 0.000 0.296 92 P C -0.372 176.967 177.300 0.066 0.000 1.301 92 P CA -0.517 62.596 63.100 0.023 0.000 0.862 92 P CB 1.809 33.481 31.700 -0.046 0.000 1.046 93 A N 2.256 125.135 122.820 0.098 0.000 2.488 93 A HA 0.487 4.808 4.320 0.002 0.000 0.249 93 A C 0.634 178.319 177.584 0.169 0.000 1.083 93 A CA 0.109 52.213 52.037 0.112 0.000 0.768 93 A CB -0.585 18.469 19.000 0.089 0.000 1.017 93 A HN 0.681 nan 8.150 nan 0.000 0.496 94 T N 0.368 115.025 114.554 0.172 0.000 2.807 94 T HA 0.598 4.949 4.350 0.002 0.000 0.279 94 T C -0.637 174.216 174.700 0.255 0.000 0.993 94 T CA -0.456 61.787 62.100 0.239 0.000 0.970 94 T CB 0.886 69.870 68.868 0.194 0.000 0.950 94 T HN 0.535 nan 8.240 nan 0.000 0.441 95 F N 3.667 123.704 119.950 0.145 0.000 2.422 95 F HA 0.689 5.218 4.527 0.002 0.000 0.333 95 F C -1.175 174.735 175.800 0.184 0.000 1.095 95 F CA -1.244 56.831 58.000 0.124 0.000 1.038 95 F CB 1.257 40.298 39.000 0.069 0.000 1.156 95 F HN 0.782 nan 8.300 nan 0.000 0.483 96 Y N 5.542 125.372 120.300 -0.783 0.000 2.441 96 Y HA 0.391 4.942 4.550 0.002 0.000 0.334 96 Y C -1.469 173.989 175.900 -0.737 0.000 1.061 96 Y CA -0.544 57.251 58.100 -0.509 0.000 1.032 96 Y CB 1.236 39.566 38.460 -0.217 0.000 1.266 96 Y HN 0.694 nan 8.280 nan 0.000 0.441 97 Q N 6.505 125.840 119.800 -0.776 0.000 2.295 97 Q HA 0.365 4.707 4.340 0.002 0.000 0.268 97 Q C -1.602 174.155 176.000 -0.406 0.000 1.010 97 Q CA -1.072 54.495 55.803 -0.394 0.000 0.856 97 Q CB 2.135 30.787 28.738 -0.143 0.000 1.349 97 Q HN 0.889 nan 8.270 nan 0.000 0.412 98 M N 2.354 121.853 119.600 -0.168 0.000 2.226 98 M HA 0.253 4.735 4.480 0.002 0.000 0.324 98 M C -1.051 175.236 176.300 -0.023 0.000 1.112 98 M CA 0.716 55.974 55.300 -0.071 0.000 1.176 98 M CB 0.825 33.467 32.600 0.069 0.000 1.430 98 M HN 0.505 nan 8.290 nan 0.000 0.462 99 Q N 1.487 121.281 119.800 -0.009 0.000 2.399 99 Q HA 0.271 4.612 4.340 0.002 0.000 0.276 99 Q C -0.029 175.981 176.000 0.017 0.000 1.098 99 Q CA -0.529 55.283 55.803 0.015 0.000 0.827 99 Q CB 1.666 30.413 28.738 0.015 0.000 1.386 99 Q HN 0.737 nan 8.270 nan 0.000 0.443 100 D N 0.664 121.077 120.400 0.022 0.000 2.228 100 D HA -0.180 4.461 4.640 0.002 0.000 0.203 100 D C 0.869 177.177 176.300 0.013 0.000 0.988 100 D CA 1.345 55.356 54.000 0.018 0.000 0.864 100 D CB -0.088 40.724 40.800 0.019 0.000 0.928 100 D HN 0.560 nan 8.370 nan 0.000 0.469 101 N N -0.838 117.867 118.700 0.010 0.000 2.362 101 N HA 0.177 4.918 4.740 0.002 0.000 0.211 101 N C 1.323 176.837 175.510 0.007 0.000 1.170 101 N CA 0.575 53.629 53.050 0.006 0.000 0.828 101 N CB 0.287 38.775 38.487 0.001 0.000 1.034 101 N HN 0.062 nan 8.380 nan 0.000 0.475 102 G N -1.718 107.089 108.800 0.011 0.000 2.238 102 G HA2 -0.377 3.584 3.960 0.002 0.000 0.270 102 G HA3 -0.377 3.584 3.960 0.002 0.000 0.270 102 G C 0.314 175.223 174.900 0.015 0.000 0.977 102 G CA 0.960 46.069 45.100 0.016 0.000 0.639 102 G HN 0.889 nan 8.290 nan 0.000 0.544 103 K N 1.580 121.983 120.400 0.005 0.000 2.211 103 K HA 0.786 5.108 4.320 0.002 0.000 0.275 103 K C -1.428 175.157 176.600 -0.025 0.000 1.024 103 K CA -1.257 55.028 56.287 -0.002 0.000 0.887 103 K CB 1.176 33.673 32.500 -0.006 0.000 1.084 103 K HN 0.311 nan 8.250 nan 0.000 0.463 104 P HA 0.438 nan 4.420 nan 0.000 0.286 104 P C -0.703 176.497 177.300 -0.167 0.000 1.293 104 P CA -0.441 62.567 63.100 -0.153 0.000 0.770 104 P CB 0.747 32.351 31.700 -0.161 0.000 1.206 105 V N -1.402 118.335 119.914 -0.294 0.000 2.532 105 V HA 0.509 4.630 4.120 0.002 0.000 0.294 105 V C 0.548 176.557 176.094 -0.141 0.000 1.036 105 V CA -0.449 61.774 62.300 -0.129 0.000 0.876 105 V CB 0.776 32.622 31.823 0.038 0.000 1.012 105 V HN 0.802 nan 8.190 nan 0.000 0.432 106 E N 2.150 122.341 120.200 -0.016 0.000 2.504 106 E HA 0.942 5.293 4.350 0.002 0.000 0.253 106 E C 0.355 177.064 176.600 0.181 0.000 1.151 106 E CA -0.408 56.063 56.400 0.117 0.000 0.972 106 E CB 1.693 31.498 29.700 0.176 0.000 1.247 106 E HN 1.902 nan 8.360 nan 0.000 0.519 107 G N -0.306 108.622 108.800 0.214 0.000 2.347 107 G HA2 0.504 4.465 3.960 0.002 0.000 0.303 107 G HA3 0.504 4.465 3.960 0.002 0.000 0.303 107 G C -0.968 174.019 174.900 0.145 0.000 1.481 107 G CA -0.118 45.038 45.100 0.094 0.000 0.914 107 G HN 1.562 nan 8.290 nan 0.000 0.638 108 H N -1.272 117.946 119.070 0.247 0.000 3.068 108 H HA 0.860 5.417 4.556 0.002 0.000 0.342 108 H C -0.423 174.979 175.328 0.124 0.000 1.284 108 H CA -0.549 55.603 56.048 0.172 0.000 1.181 108 H CB 1.249 31.091 29.762 0.133 0.000 1.898 108 H HN 1.975 nan 8.280 nan 0.000 0.540 109 A N 0.746 123.720 122.820 0.257 0.000 2.515 109 A HA 0.492 4.813 4.320 0.002 0.000 0.299 109 A C 0.178 177.831 177.584 0.115 0.000 1.179 109 A CA -0.120 52.012 52.037 0.158 0.000 0.656 109 A CB 0.990 20.034 19.000 0.072 0.000 1.306 109 A HN 0.563 nan 8.150 nan 0.000 0.459 110 S N -0.705 115.045 115.700 0.083 0.000 2.436 110 S HA 0.079 4.550 4.470 0.002 0.000 0.228 110 S C 0.624 175.258 174.600 0.057 0.000 1.014 110 S CA 1.416 59.665 58.200 0.083 0.000 0.950 110 S CB -0.040 63.212 63.200 0.087 0.000 0.784 110 S HN 0.615 nan 8.310 nan 0.000 0.504 111 Q N 0.367 120.159 119.800 -0.013 0.000 2.263 111 Q HA 0.417 4.758 4.340 0.002 0.000 0.262 111 Q C -1.859 174.065 176.000 -0.126 0.000 0.984 111 Q CA -0.539 55.166 55.803 -0.163 0.000 0.813 111 Q CB 0.884 29.490 28.738 -0.220 0.000 1.299 111 Q HN 0.054 nan 8.270 nan 0.000 0.428 112 M N 2.838 122.359 119.600 -0.132 0.000 2.233 112 M HA 0.293 4.774 4.480 0.002 0.000 0.355 112 M C -1.003 175.273 176.300 -0.041 0.000 1.191 112 M CA -0.069 55.204 55.300 -0.045 0.000 1.101 112 M CB 0.825 33.448 32.600 0.038 0.000 1.592 112 M HN 0.600 nan 8.290 nan 0.000 0.461 113 H N 2.495 121.498 119.070 -0.111 0.000 2.761 113 H HA 0.280 4.837 4.556 0.001 0.000 0.263 113 H C -2.031 173.281 175.328 -0.027 0.000 1.292 113 H CA -0.367 55.627 56.048 -0.089 0.000 1.540 113 H CB 0.358 30.035 29.762 -0.141 0.000 1.569 113 H HN 0.717 nan 8.280 nan 0.000 0.510 114 Y N 4.214 124.412 120.300 -0.170 0.000 2.518 114 Y HA 0.232 4.782 4.550 0.001 0.000 0.344 114 Y C -0.382 175.437 175.900 -0.135 0.000 0.982 114 Y CA -0.871 57.171 58.100 -0.096 0.000 1.234 114 Y CB 0.510 38.946 38.460 -0.040 0.000 1.114 114 Y HN 0.606 nan 8.280 nan 0.000 0.515 115 E N 6.509 126.896 120.200 0.311 0.000 2.129 115 E HA 0.057 4.408 4.350 0.002 0.000 0.283 115 E C 0.439 177.240 176.600 0.334 0.000 1.080 115 E CA -0.136 56.396 56.400 0.220 0.000 0.867 115 E CB 1.197 31.055 29.700 0.263 0.000 1.056 115 E HN 0.875 nan 8.360 nan 0.000 0.404 116 L N 2.535 123.822 121.223 0.108 0.000 2.291 116 L HA -0.120 4.221 4.340 0.002 0.000 0.214 116 L C 2.193 179.124 176.870 0.102 0.000 1.120 116 L CA 0.669 55.534 54.840 0.042 0.000 0.799 116 L CB -0.158 41.798 42.059 -0.172 0.000 0.925 116 L HN 0.606 nan 8.230 nan 0.000 0.446 117 A N 0.629 123.504 122.820 0.092 0.000 1.855 117 A HA -0.206 4.116 4.320 0.002 0.000 0.215 117 A C 2.568 180.210 177.584 0.096 0.000 1.191 117 A CA 2.200 54.283 52.037 0.077 0.000 0.613 117 A CB -0.606 18.434 19.000 0.066 0.000 0.829 117 A HN 0.310 nan 8.150 nan 0.000 0.442 118 K N -1.055 119.427 120.400 0.137 0.000 2.365 118 K HA 0.125 4.447 4.320 0.002 0.000 0.197 118 K C 0.455 177.125 176.600 0.116 0.000 1.042 118 K CA 1.166 57.519 56.287 0.110 0.000 0.987 118 K CB -0.518 32.059 32.500 0.128 0.000 0.779 118 K HN 0.543 nan 8.250 nan 0.000 0.484 119 D N -2.109 118.410 120.400 0.198 0.000 3.017 119 D HA -0.151 4.490 4.640 0.002 0.000 0.220 119 D C -0.547 175.832 176.300 0.132 0.000 1.141 119 D CA 0.687 54.798 54.000 0.186 0.000 0.848 119 D CB -2.293 38.558 40.800 0.086 0.000 1.102 119 D HN 0.648 nan 8.370 nan 0.000 0.427 120 F N 0.850 120.805 119.950 0.008 0.000 2.405 120 F HA 0.404 4.932 4.527 0.002 0.000 0.355 120 F C 0.224 175.956 175.800 -0.113 0.000 1.121 120 F CA -0.904 57.075 58.000 -0.035 0.000 1.112 120 F CB 0.856 39.895 39.000 0.064 0.000 1.126 120 F HN -0.320 nan 8.300 nan 0.000 0.481 121 V N 6.994 126.819 119.914 -0.149 0.000 2.417 121 V HA 0.352 4.474 4.120 0.002 0.000 0.291 121 V C -0.507 175.335 176.094 -0.420 0.000 1.024 121 V CA -0.688 61.396 62.300 -0.360 0.000 0.861 121 V CB 1.479 32.996 31.823 -0.509 0.000 0.985 121 V HN 0.473 nan 8.190 nan 0.000 0.436 122 V N 6.529 126.220 119.914 -0.371 0.000 2.409 122 V HA 0.445 4.566 4.120 0.002 0.000 0.290 122 V C -0.130 175.835 176.094 -0.215 0.000 1.017 122 V CA -0.427 61.638 62.300 -0.391 0.000 0.841 122 V CB 1.570 33.057 31.823 -0.559 0.000 1.003 122 V HN 0.650 nan 8.190 nan 0.000 0.426 123 L N 4.695 125.799 121.223 -0.198 0.000 2.379 123 L HA 0.854 5.196 4.340 0.002 0.000 0.269 123 L C 0.261 177.070 176.870 -0.101 0.000 1.084 123 L CA -0.173 54.592 54.840 -0.125 0.000 0.802 123 L CB 1.656 43.645 42.059 -0.117 0.000 1.175 123 L HN 0.727 nan 8.230 nan 0.000 0.448 124 T N -1.775 112.747 114.554 -0.053 0.000 2.942 124 T HA 0.613 4.964 4.350 0.002 0.000 0.327 124 T C -0.219 174.489 174.700 0.013 0.000 1.360 124 T CA -0.417 61.667 62.100 -0.026 0.000 1.055 124 T CB 1.689 70.538 68.868 -0.032 0.000 1.261 124 T HN 1.113 nan 8.240 nan 0.000 0.485 125 G N 2.077 110.894 108.800 0.028 0.000 3.273 125 G HA2 -0.018 3.943 3.960 0.002 0.000 0.325 125 G HA3 -0.018 3.943 3.960 0.002 0.000 0.325 125 G C -0.109 174.827 174.900 0.060 0.000 0.960 125 G CA -0.354 44.775 45.100 0.047 0.000 0.808 125 G HN 1.496 nan 8.290 nan 0.000 0.387 126 N N -2.193 116.543 118.700 0.060 0.000 2.686 126 N HA -0.047 4.694 4.740 0.002 0.000 0.261 126 N C 0.666 176.245 175.510 0.116 0.000 1.001 126 N CA 1.768 54.867 53.050 0.082 0.000 0.764 126 N CB -0.919 37.618 38.487 0.082 0.000 0.898 126 N HN 1.928 nan 8.380 nan 0.000 0.544 127 A N 0.908 123.773 122.820 0.075 0.000 2.328 127 A HA 0.561 4.883 4.320 0.002 0.000 0.284 127 A C -0.383 177.244 177.584 0.073 0.000 1.160 127 A CA -0.327 51.743 52.037 0.055 0.000 0.818 127 A CB 0.466 19.451 19.000 -0.025 0.000 1.087 127 A HN 0.450 nan 8.150 nan 0.000 0.504 128 Y N 2.386 122.611 120.300 -0.126 0.000 2.433 128 Y HA 0.609 5.160 4.550 0.002 0.000 0.337 128 Y C -1.285 174.443 175.900 -0.286 0.000 1.026 128 Y CA -0.831 57.145 58.100 -0.206 0.000 1.037 128 Y CB 1.317 39.643 38.460 -0.225 0.000 1.245 128 Y HN 0.708 nan 8.280 nan 0.000 0.443 129 L N 4.067 124.868 121.223 -0.702 0.000 2.211 129 L HA 0.683 5.025 4.340 0.002 0.000 0.259 129 L C -1.332 175.064 176.870 -0.790 0.000 1.031 129 L CA -0.662 53.851 54.840 -0.544 0.000 0.877 129 L CB 2.328 44.160 42.059 -0.379 0.000 1.457 129 L HN 0.786 nan 8.230 nan 0.000 0.466 130 Q N 0.507 120.082 119.800 -0.375 0.000 2.438 130 Q HA 0.400 4.741 4.340 0.002 0.000 0.272 130 Q C -1.954 173.965 176.000 -0.135 0.000 0.994 130 Q CA -0.663 54.993 55.803 -0.245 0.000 0.887 130 Q CB 1.979 30.698 28.738 -0.031 0.000 1.432 130 Q HN 0.521 nan 8.270 nan 0.000 0.392 131 Q N 0.698 120.431 119.800 -0.113 0.000 2.892 131 Q HA 0.484 4.825 4.340 0.002 0.000 0.307 131 Q C 0.588 176.560 176.000 -0.047 0.000 1.039 131 Q CA 0.341 56.094 55.803 -0.084 0.000 0.792 131 Q CB 1.299 29.973 28.738 -0.107 0.000 1.504 131 Q HN 0.637 nan 8.270 nan 0.000 0.487 132 V N 0.142 120.033 119.914 -0.038 0.000 2.667 132 V HA -0.189 3.933 4.120 0.002 0.000 0.252 132 V C 1.245 177.325 176.094 -0.022 0.000 1.065 132 V CA 2.841 65.129 62.300 -0.020 0.000 1.083 132 V CB -0.409 31.404 31.823 -0.016 0.000 0.692 132 V HN 0.722 nan 8.190 nan 0.000 0.468 133 D N -1.181 119.197 120.400 -0.037 0.000 2.473 133 D HA 0.126 4.767 4.640 0.002 0.000 0.230 133 D C 0.551 176.823 176.300 -0.046 0.000 1.097 133 D CA 1.198 55.177 54.000 -0.036 0.000 0.861 133 D CB 0.593 41.370 40.800 -0.038 0.000 1.114 133 D HN 0.648 nan 8.370 nan 0.000 0.500 134 S N 0.650 116.309 115.700 -0.067 0.000 2.537 134 S HA 0.469 4.940 4.470 0.002 0.000 0.270 134 S C -1.070 173.451 174.600 -0.132 0.000 1.142 134 S CA -1.088 57.059 58.200 -0.089 0.000 0.870 134 S CB 2.028 65.169 63.200 -0.099 0.000 1.112 134 S HN 0.359 nan 8.310 nan 0.000 0.466 135 N N 1.210 119.821 118.700 -0.149 0.000 2.336 135 N HA 0.517 5.258 4.740 0.002 0.000 0.290 135 N C -1.503 173.831 175.510 -0.293 0.000 1.058 135 N CA -0.859 52.030 53.050 -0.267 0.000 0.865 135 N CB 1.653 39.988 38.487 -0.253 0.000 1.581 135 N HN 0.645 nan 8.380 nan 0.000 0.480 136 I N 0.647 120.968 120.570 -0.415 0.000 2.460 136 I HA 0.541 4.712 4.170 0.002 0.000 0.298 136 I C 0.357 176.266 176.117 -0.347 0.000 0.989 136 I CA -0.594 60.518 61.300 -0.313 0.000 1.173 136 I CB 1.637 39.468 38.000 -0.281 0.000 1.338 136 I HN 0.738 nan 8.210 nan 0.000 0.456 137 K N 3.244 123.560 120.400 -0.139 0.000 2.426 137 K HA 0.955 5.276 4.320 0.002 0.000 0.251 137 K C -0.399 176.190 176.600 -0.018 0.000 0.941 137 K CA -0.167 56.117 56.287 -0.005 0.000 0.808 137 K CB 1.950 34.543 32.500 0.156 0.000 1.265 137 K HN 1.095 nan 8.250 nan 0.000 0.432 138 G N -0.162 108.638 108.800 0.001 0.000 2.356 138 G HA2 0.334 4.295 3.960 0.002 0.000 0.281 138 G HA3 0.334 4.295 3.960 0.002 0.000 0.281 138 G C -0.705 174.196 174.900 0.002 0.000 1.246 138 G CA 0.364 45.459 45.100 -0.008 0.000 0.889 138 G HN 0.450 nan 8.290 nan 0.000 0.486 139 D N -0.140 120.260 120.400 -0.001 0.000 2.394 139 D HA 0.135 4.776 4.640 0.002 0.000 0.237 139 D C 0.819 177.113 176.300 -0.011 0.000 1.028 139 D CA 0.823 54.831 54.000 0.014 0.000 0.937 139 D CB 0.249 41.073 40.800 0.040 0.000 1.072 139 D HN 0.306 nan 8.370 nan 0.000 0.457 140 K N 1.291 121.675 120.400 -0.025 0.000 2.414 140 K HA 0.351 4.673 4.320 0.002 0.000 0.251 140 K C -0.746 175.709 176.600 -0.241 0.000 1.037 140 K CA -0.220 56.023 56.287 -0.072 0.000 0.980 140 K CB 0.237 32.767 32.500 0.051 0.000 1.280 140 K HN -0.026 nan 8.250 nan 0.000 0.451 141 I N 3.430 123.863 120.570 -0.229 0.000 2.428 141 I HA 0.138 4.309 4.170 0.002 0.000 0.289 141 I C 0.335 176.283 176.117 -0.281 0.000 1.019 141 I CA -0.436 60.686 61.300 -0.296 0.000 1.351 141 I CB 1.557 39.408 38.000 -0.248 0.000 1.412 141 I HN 0.581 nan 8.210 nan 0.000 0.513 142 T N 2.943 117.332 114.554 -0.276 0.000 2.847 142 T HA 0.349 4.700 4.350 0.002 0.000 0.291 142 T C -0.962 173.760 174.700 0.036 0.000 0.998 142 T CA -0.661 61.364 62.100 -0.124 0.000 0.967 142 T CB 1.032 69.931 68.868 0.052 0.000 0.954 142 T HN 0.333 nan 8.240 nan 0.000 0.441 143 Y N 4.612 124.838 120.300 -0.124 0.000 2.331 143 Y HA 0.581 5.132 4.550 0.002 0.000 0.338 143 Y C -1.031 174.903 175.900 0.057 0.000 0.992 143 Y CA -2.342 55.685 58.100 -0.122 0.000 1.121 143 Y CB 1.429 39.681 38.460 -0.347 0.000 1.184 143 Y HN 0.668 nan 8.280 nan 0.000 0.469 144 L N 8.633 130.157 121.223 0.501 0.000 2.321 144 L HA 0.237 4.579 4.340 0.002 0.000 0.272 144 L C 0.518 177.489 176.870 0.169 0.000 1.050 144 L CA 0.031 55.007 54.840 0.227 0.000 0.893 144 L CB 0.612 42.702 42.059 0.051 0.000 1.272 144 L HN 0.696 nan 8.230 nan 0.000 0.435 145 V N 4.063 123.921 119.914 -0.093 0.000 2.343 145 V HA -0.266 3.855 4.120 0.002 0.000 0.247 145 V C 2.348 178.434 176.094 -0.014 0.000 1.051 145 V CA 1.684 63.837 62.300 -0.245 0.000 1.036 145 V CB -0.504 31.072 31.823 -0.412 0.000 0.654 145 V HN 0.692 nan 8.190 nan 0.000 0.451 146 K N -0.176 120.225 120.400 0.002 0.000 2.097 146 K HA -0.203 4.118 4.320 0.002 0.000 0.205 146 K C 2.122 178.744 176.600 0.037 0.000 1.050 146 K CA 1.651 57.951 56.287 0.022 0.000 0.938 146 K CB 0.009 32.520 32.500 0.018 0.000 0.718 146 K HN 0.487 nan 8.250 nan 0.000 0.442 147 E N 0.109 120.335 120.200 0.044 0.000 2.230 147 E HA -0.048 4.303 4.350 0.002 0.000 0.192 147 E C -0.086 176.558 176.600 0.072 0.000 0.987 147 E CA 0.406 56.831 56.400 0.042 0.000 0.841 147 E CB 0.335 30.047 29.700 0.020 0.000 0.783 147 E HN 0.191 nan 8.360 nan 0.000 0.481 148 Q N -2.214 117.681 119.800 0.158 0.000 2.493 148 Q HA -0.202 4.139 4.340 0.002 0.000 0.260 148 Q C -0.154 175.874 176.000 0.047 0.000 0.905 148 Q CA 0.839 56.776 55.803 0.223 0.000 1.140 148 Q CB -2.423 26.386 28.738 0.119 0.000 1.435 148 Q HN 0.284 nan 8.270 nan 0.000 0.581 149 K N 0.643 121.077 120.400 0.056 0.000 2.249 149 K HA 0.675 4.997 4.320 0.002 0.000 0.280 149 K C -0.107 176.459 176.600 -0.057 0.000 1.033 149 K CA 0.292 56.567 56.287 -0.020 0.000 0.946 149 K CB 0.692 33.186 32.500 -0.010 0.000 1.005 149 K HN 0.233 nan 8.250 nan 0.000 0.469 150 M N 1.604 121.122 119.600 -0.137 0.000 2.591 150 M HA 0.438 4.919 4.480 0.002 0.000 0.306 150 M C -0.461 175.753 176.300 -0.144 0.000 1.190 150 M CA -0.698 54.489 55.300 -0.189 0.000 0.889 150 M CB 2.521 34.921 32.600 -0.334 0.000 1.728 150 M HN 0.719 nan 8.290 nan 0.000 0.458 151 Q N 0.742 120.431 119.800 -0.184 0.000 2.501 151 Q HA 0.892 5.233 4.340 0.002 0.000 0.288 151 Q C -1.669 174.017 176.000 -0.524 0.000 1.051 151 Q CA -1.088 54.548 55.803 -0.278 0.000 0.788 151 Q CB 3.027 31.656 28.738 -0.181 0.000 1.469 151 Q HN 0.825 nan 8.270 nan 0.000 0.416 152 A N 1.329 123.724 122.820 -0.708 0.000 2.491 152 A HA 0.719 5.041 4.320 0.002 0.000 0.293 152 A C -1.802 175.452 177.584 -0.549 0.000 1.047 152 A CA -0.517 51.120 52.037 -0.668 0.000 0.735 152 A CB 0.755 19.561 19.000 -0.324 0.000 1.281 152 A HN 0.458 nan 8.150 nan 0.000 0.398 153 F N 0.841 120.775 119.950 -0.027 0.000 2.593 153 F HA 0.810 5.339 4.527 0.003 0.000 0.320 153 F C 0.709 176.499 175.800 -0.017 0.000 1.060 153 F CA -0.927 57.061 58.000 -0.019 0.000 0.940 153 F CB 2.289 41.281 39.000 -0.014 0.000 1.268 153 F HN 0.575 nan 8.300 nan 0.000 0.475 154 S N -0.349 115.461 115.700 0.184 0.000 2.536 154 S HA 0.534 5.005 4.470 0.002 0.000 0.298 154 S C -1.081 173.569 174.600 0.084 0.000 1.083 154 S CA -1.079 57.180 58.200 0.098 0.000 0.995 154 S CB 1.794 65.031 63.200 0.062 0.000 1.058 154 S HN 0.497 nan 8.310 nan 0.000 0.488 155 D N 1.477 121.913 120.400 0.061 0.000 2.357 155 D HA 0.296 4.937 4.640 0.002 0.000 0.242 155 D C 0.589 176.907 176.300 0.030 0.000 1.153 155 D CA -0.005 54.020 54.000 0.042 0.000 0.918 155 D CB 0.429 41.250 40.800 0.036 0.000 1.181 155 D HN 0.852 nan 8.370 nan 0.000 0.435 156 K N 0.684 121.096 120.400 0.020 0.000 2.366 156 K HA 0.295 4.616 4.320 0.002 0.000 0.272 156 K C 1.039 177.648 176.600 0.016 0.000 1.151 156 K CA 0.526 56.821 56.287 0.014 0.000 1.173 156 K CB -0.674 31.831 32.500 0.008 0.000 0.853 156 K HN 0.697 nan 8.250 nan 0.000 0.473 157 G N -0.339 108.471 108.800 0.016 0.000 2.981 157 G HA2 0.143 4.104 3.960 0.002 0.000 0.198 157 G HA3 0.143 4.104 3.960 0.002 0.000 0.198 157 G C 1.026 175.938 174.900 0.019 0.000 1.806 157 G CA 0.556 45.666 45.100 0.016 0.000 1.374 157 G HN 1.551 nan 8.290 nan 0.000 0.555 158 K N 0.960 121.374 120.400 0.023 0.000 2.188 158 K HA 0.764 5.085 4.320 0.002 0.000 0.246 158 K C 0.516 177.132 176.600 0.027 0.000 1.026 158 K CA 0.979 57.281 56.287 0.026 0.000 0.871 158 K CB 0.034 32.552 32.500 0.029 0.000 1.042 158 K HN 0.870 nan 8.250 nan 0.000 0.509 159 R N -1.129 119.387 120.500 0.026 0.000 2.771 159 R HA 0.508 4.849 4.340 0.002 0.000 0.274 159 R C -1.321 174.991 176.300 0.020 0.000 0.987 159 R CA -1.112 55.002 56.100 0.024 0.000 0.908 159 R CB 2.327 32.638 30.300 0.019 0.000 1.213 159 R HN 0.361 nan 8.270 nan 0.000 0.468 160 V N 2.076 121.999 119.914 0.016 0.000 2.334 160 V HA 0.205 4.326 4.120 0.002 0.000 0.267 160 V C 0.020 176.110 176.094 -0.007 0.000 1.040 160 V CA -0.538 61.762 62.300 -0.001 0.000 0.866 160 V CB 0.862 32.680 31.823 -0.009 0.000 1.019 160 V HN 0.736 nan 8.190 nan 0.000 0.468 161 T N 4.012 118.564 114.554 -0.004 0.000 2.869 161 T HA 0.518 4.869 4.350 0.002 0.000 0.295 161 T C 0.235 174.920 174.700 -0.025 0.000 0.987 161 T CA -0.220 61.878 62.100 -0.003 0.000 1.109 161 T CB 0.901 69.780 68.868 0.018 0.000 0.932 161 T HN 0.742 nan 8.240 nan 0.000 0.518 162 T N 1.855 116.391 114.554 -0.030 0.000 2.933 162 T HA 0.640 4.991 4.350 0.002 0.000 0.305 162 T C -0.488 174.190 174.700 -0.038 0.000 1.092 162 T CA -0.879 61.190 62.100 -0.053 0.000 1.008 162 T CB 1.582 70.411 68.868 -0.064 0.000 1.102 162 T HN 0.692 nan 8.240 nan 0.000 0.469 163 V N 0.259 120.146 119.914 -0.046 0.000 2.876 163 V HA 0.883 5.004 4.120 0.002 0.000 0.312 163 V C -1.608 174.462 176.094 -0.039 0.000 1.085 163 V CA -1.188 61.095 62.300 -0.029 0.000 0.945 163 V CB 1.840 33.659 31.823 -0.007 0.000 1.017 163 V HN 0.668 nan 8.190 nan 0.000 0.428 164 L N 4.785 125.990 121.223 -0.030 0.000 2.433 164 L HA 0.760 5.101 4.340 0.002 0.000 0.256 164 L C 0.552 177.410 176.870 -0.022 0.000 1.063 164 L CA 0.317 55.138 54.840 -0.032 0.000 0.922 164 L CB 1.058 43.097 42.059 -0.033 0.000 1.238 164 L HN 1.005 nan 8.230 nan 0.000 0.466 165 V N 0.000 119.903 119.914 -0.019 0.000 2.409 165 V HA 0.000 4.121 4.120 0.002 0.000 0.244 165 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 165 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556