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 1kn0_1_I DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.984 174.990 -0.011 0.000 1.270 25 C CA 0.000 59.021 59.018 0.005 0.000 1.963 25 C CB 0.000 27.762 27.740 0.037 0.000 2.134 26 F N 2.083 121.995 119.950 -0.063 0.000 2.467 26 F HA 0.530 5.057 4.527 0.000 0.000 0.362 26 F C 1.444 177.209 175.800 -0.059 0.000 1.090 26 F CA 2.298 60.255 58.000 -0.072 0.000 1.202 26 F CB 0.921 39.880 39.000 -0.069 0.000 1.113 26 F HN 1.722 nan 8.300 nan 0.000 0.541 27 G N 3.717 112.185 108.800 -0.554 0.000 2.268 27 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 27 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 27 G C 0.987 175.779 174.900 -0.180 0.000 1.010 27 G CA 0.407 45.351 45.100 -0.261 0.000 0.618 27 G HN 0.536 nan 8.290 nan 0.000 0.516 28 Q N -0.064 119.635 119.800 -0.169 0.000 2.263 28 Q HA 0.189 4.529 4.340 -0.000 0.000 0.196 28 Q C 1.871 177.776 176.000 -0.158 0.000 0.965 28 Q CA 0.978 56.709 55.803 -0.120 0.000 0.851 28 Q CB -0.597 28.096 28.738 -0.074 0.000 0.948 28 Q HN 0.623 nan 8.270 nan 0.000 0.516 29 C N 3.108 122.289 119.300 -0.199 0.000 2.430 29 C HA -0.059 4.401 4.460 -0.000 0.000 0.393 29 C C 0.722 175.553 174.990 -0.266 0.000 1.414 29 C CA 0.330 59.214 59.018 -0.222 0.000 1.606 29 C CB -0.838 26.743 27.740 -0.265 0.000 2.562 29 C HN 0.340 nan 8.230 nan 0.000 0.593 30 Q N 0.748 120.428 119.800 -0.201 0.000 2.345 30 Q HA 0.402 4.742 4.340 -0.000 0.000 0.268 30 Q C -1.124 174.793 176.000 -0.138 0.000 1.054 30 Q CA -0.550 55.160 55.803 -0.155 0.000 0.835 30 Q CB 1.623 30.321 28.738 -0.067 0.000 1.339 30 Q HN 0.701 nan 8.270 nan 0.000 0.447 31 Y N 1.064 121.355 120.300 -0.015 0.000 2.425 31 Y HA 0.026 4.576 4.550 -0.000 0.000 0.331 31 Y C 1.179 177.101 175.900 0.037 0.000 1.157 31 Y CA 0.051 58.169 58.100 0.030 0.000 1.372 31 Y CB 0.786 39.300 38.460 0.090 0.000 1.253 31 Y HN 0.511 nan 8.280 nan 0.000 0.536 32 T N -0.622 114.066 114.554 0.223 0.000 2.904 32 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 32 T C 1.252 176.058 174.700 0.178 0.000 1.018 32 T CA -0.406 61.779 62.100 0.142 0.000 1.075 32 T CB 1.538 70.467 68.868 0.102 0.000 0.986 32 T HN 0.797 nan 8.240 nan 0.000 0.523 33 A N 1.662 124.561 122.820 0.131 0.000 1.948 33 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 33 A C 2.128 179.804 177.584 0.153 0.000 1.177 33 A CA 2.090 54.222 52.037 0.158 0.000 0.636 33 A CB -1.046 18.014 19.000 0.099 0.000 0.815 33 A HN 0.963 nan 8.150 nan 0.000 0.449 34 E N -0.444 119.816 120.200 0.100 0.000 2.017 34 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 34 E C 2.037 178.666 176.600 0.048 0.000 0.997 34 E CA 1.465 57.902 56.400 0.061 0.000 0.804 34 E CB -0.285 29.443 29.700 0.048 0.000 0.757 34 E HN 0.804 nan 8.360 nan 0.000 0.448 35 E N -0.386 119.867 120.200 0.089 0.000 2.051 35 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 35 E C 2.027 178.620 176.600 -0.011 0.000 0.991 35 E CA 1.030 57.477 56.400 0.079 0.000 0.799 35 E CB -0.202 29.626 29.700 0.213 0.000 0.748 35 E HN 0.345 nan 8.360 nan 0.000 0.449 36 Y N 1.523 121.802 120.300 -0.035 0.000 2.053 36 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 36 Y C 2.336 178.168 175.900 -0.112 0.000 1.159 36 Y CA 2.468 60.484 58.100 -0.141 0.000 1.125 36 Y CB -0.693 37.734 38.460 -0.054 0.000 0.969 36 Y HN 0.080 nan 8.280 nan 0.000 0.492 37 Q N -0.016 119.534 119.800 -0.417 0.000 2.061 37 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 37 Q C 2.410 178.198 176.000 -0.354 0.000 0.984 37 Q CA 1.826 57.358 55.803 -0.451 0.000 0.846 37 Q CB -0.444 28.227 28.738 -0.111 0.000 0.902 37 Q HN 0.654 nan 8.270 nan 0.000 0.421 38 A N 0.647 123.333 122.820 -0.224 0.000 1.858 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 38 A C 1.985 179.432 177.584 -0.229 0.000 1.190 38 A CA 1.471 53.401 52.037 -0.179 0.000 0.617 38 A CB -0.735 18.198 19.000 -0.113 0.000 0.827 38 A HN 0.466 nan 8.150 nan 0.000 0.443 39 I N -0.793 119.613 120.570 -0.274 0.000 2.226 39 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 39 I C 2.776 178.708 176.117 -0.309 0.000 1.100 39 I CA 1.777 62.898 61.300 -0.297 0.000 1.374 39 I CB -0.275 37.538 38.000 -0.312 0.000 1.057 39 I HN 0.461 nan 8.210 nan 0.000 0.413 40 Q N 1.616 121.158 119.800 -0.431 0.000 2.077 40 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 40 Q C 2.012 177.867 176.000 -0.242 0.000 0.989 40 Q CA 1.945 57.517 55.803 -0.384 0.000 0.853 40 Q CB -0.072 28.255 28.738 -0.685 0.000 0.907 40 Q HN 0.361 nan 8.270 nan 0.000 0.418 41 K N -0.469 119.788 120.400 -0.237 0.000 2.001 41 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 41 K C 2.169 178.684 176.600 -0.141 0.000 1.048 41 K CA 1.018 57.210 56.287 -0.158 0.000 0.932 41 K CB -0.384 32.033 32.500 -0.138 0.000 0.715 41 K HN 0.278 nan 8.250 nan 0.000 0.437 42 A N 1.799 124.522 122.820 -0.161 0.000 1.917 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 42 A C 2.108 179.594 177.584 -0.164 0.000 1.182 42 A CA 1.431 53.374 52.037 -0.157 0.000 0.633 42 A CB -0.849 18.041 19.000 -0.182 0.000 0.819 42 A HN 0.209 nan 8.150 nan 0.000 0.448 43 L N -1.244 119.875 121.223 -0.173 0.000 2.353 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 43 L C 2.706 179.509 176.870 -0.112 0.000 1.133 43 L CA 0.861 55.615 54.840 -0.143 0.000 0.798 43 L CB -0.350 41.652 42.059 -0.096 0.000 0.922 43 L HN 0.393 nan 8.230 nan 0.000 0.445 44 R N -0.522 119.915 120.500 -0.104 0.000 2.153 44 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 44 R C 0.675 176.920 176.300 -0.091 0.000 1.072 44 R CA 0.105 56.153 56.100 -0.086 0.000 0.990 44 R CB -0.017 30.240 30.300 -0.072 0.000 0.889 44 R HN 0.457 nan 8.270 nan 0.000 0.452 45 Q N 0.956 120.698 119.800 -0.097 0.000 2.394 45 Q HA -0.043 4.297 4.340 -0.000 0.000 0.303 45 Q C -0.186 175.750 176.000 -0.106 0.000 1.117 45 Q CA 0.787 56.538 55.803 -0.086 0.000 0.966 45 Q CB 0.465 29.149 28.738 -0.090 0.000 1.275 45 Q HN 0.074 nan 8.270 nan 0.000 0.429 46 R N 1.182 121.640 120.500 -0.069 0.000 2.540 46 R HA 0.366 4.706 4.340 -0.000 0.000 0.287 46 R C -0.582 175.704 176.300 -0.023 0.000 0.980 46 R CA -0.962 55.084 56.100 -0.091 0.000 0.966 46 R CB 0.833 31.141 30.300 0.014 0.000 1.106 46 R HN 0.404 nan 8.270 nan 0.000 0.480 47 L N 1.586 122.778 121.223 -0.051 0.000 2.426 47 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 47 L C 1.322 178.356 176.870 0.274 0.000 1.169 47 L CA 0.471 55.346 54.840 0.058 0.000 0.836 47 L CB 0.513 42.548 42.059 -0.040 0.000 1.112 47 L HN 0.750 nan 8.230 nan 0.000 0.465 48 G N 2.742 111.736 108.800 0.323 0.000 2.621 48 G HA2 0.360 4.320 3.960 -0.000 0.000 0.271 48 G HA3 0.360 4.320 3.960 -0.000 0.000 0.271 48 G C -1.955 173.049 174.900 0.174 0.000 1.236 48 G CA -0.832 44.392 45.100 0.206 0.000 0.958 48 G HN 0.539 nan 8.290 nan 0.000 0.512 49 P HA 0.045 nan 4.420 nan 0.000 0.234 49 P C 0.951 178.229 177.300 -0.037 0.000 1.167 49 P CA 0.712 63.815 63.100 0.004 0.000 0.763 49 P CB 0.290 31.970 31.700 -0.034 0.000 0.835 50 E N -2.230 117.915 120.200 -0.092 0.000 2.418 50 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 50 E C 0.875 177.259 176.600 -0.360 0.000 1.026 50 E CA 0.942 57.197 56.400 -0.243 0.000 0.862 50 E CB -0.605 28.884 29.700 -0.351 0.000 0.799 50 E HN 0.470 nan 8.360 nan 0.000 0.518 51 Y N -0.295 119.979 120.300 -0.043 0.000 2.524 51 Y HA 0.128 4.678 4.550 -0.000 0.000 0.270 51 Y C 0.684 176.528 175.900 -0.094 0.000 1.094 51 Y CA -0.504 57.556 58.100 -0.066 0.000 1.276 51 Y CB 0.593 39.023 38.460 -0.050 0.000 1.130 51 Y HN -0.061 nan 8.280 nan 0.000 0.536 52 I N 0.048 120.650 120.570 0.053 0.000 2.720 52 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 52 I C 0.421 176.433 176.117 -0.176 0.000 1.090 52 I CA -0.007 61.264 61.300 -0.048 0.000 1.384 52 I CB 0.850 38.850 38.000 -0.000 0.000 1.420 52 I HN -0.071 nan 8.210 nan 0.000 0.575 53 S N 2.006 117.489 115.700 -0.360 0.000 2.720 53 S HA 0.795 5.265 4.470 -0.000 0.000 0.287 53 S C -0.723 173.630 174.600 -0.410 0.000 1.168 53 S CA -0.698 57.217 58.200 -0.476 0.000 0.832 53 S CB 2.280 64.964 63.200 -0.860 0.000 1.166 53 S HN 0.809 nan 8.310 nan 0.000 0.493 54 S N 0.172 115.773 115.700 -0.165 0.000 2.550 54 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 54 S C -1.350 173.404 174.600 0.256 0.000 1.145 54 S CA -1.050 57.206 58.200 0.094 0.000 0.852 54 S CB 1.801 65.025 63.200 0.041 0.000 1.119 54 S HN 0.670 nan 8.310 nan 0.000 0.465 55 R N -0.050 120.604 120.500 0.257 0.000 2.867 55 R HA 0.603 4.943 4.340 -0.000 0.000 0.268 55 R C -1.379 174.981 176.300 0.100 0.000 1.014 55 R CA -0.948 55.254 56.100 0.170 0.000 0.946 55 R CB 1.507 31.884 30.300 0.128 0.000 1.208 55 R HN 0.587 nan 8.270 nan 0.000 0.477 56 M N 2.243 121.883 119.600 0.066 0.000 2.111 56 M HA 0.385 4.865 4.480 -0.000 0.000 0.351 56 M C -0.727 175.596 176.300 0.039 0.000 1.214 56 M CA -0.829 54.499 55.300 0.048 0.000 1.120 56 M CB 1.006 33.628 32.600 0.038 0.000 1.443 56 M HN 0.730 nan 8.290 nan 0.000 0.429 57 A N 3.803 126.646 122.820 0.039 0.000 2.567 57 A HA 0.407 4.727 4.320 -0.000 0.000 0.240 57 A C 0.929 178.529 177.584 0.027 0.000 1.053 57 A CA 0.266 52.322 52.037 0.031 0.000 0.755 57 A CB -0.495 18.523 19.000 0.031 0.000 0.978 57 A HN 1.044 nan 8.150 nan 0.000 0.507 58 G N 1.407 110.223 108.800 0.026 0.000 2.298 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.284 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.284 58 G C 1.334 176.250 174.900 0.025 0.000 1.013 58 G CA 0.512 45.629 45.100 0.027 0.000 1.365 58 G HN 2.344 nan 8.290 nan 0.000 0.415 59 G N 1.667 110.481 108.800 0.023 0.000 2.363 59 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.238 59 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.238 59 G C 1.143 176.055 174.900 0.019 0.000 1.062 59 G CA 0.546 45.658 45.100 0.020 0.000 0.629 59 G HN 1.551 nan 8.290 nan 0.000 0.514 60 G N -0.241 108.571 108.800 0.021 0.000 2.525 60 G HA2 0.521 4.481 3.960 -0.000 0.000 0.276 60 G HA3 0.521 4.481 3.960 -0.000 0.000 0.276 60 G C 0.440 175.353 174.900 0.022 0.000 1.388 60 G CA 0.744 45.856 45.100 0.020 0.000 1.050 60 G HN 0.629 nan 8.290 nan 0.000 0.520 61 Q N -0.868 118.946 119.800 0.023 0.000 2.500 61 Q HA 0.352 4.692 4.340 -0.000 0.000 0.173 61 Q C 0.452 176.472 176.000 0.032 0.000 1.079 61 Q CA -0.435 55.383 55.803 0.024 0.000 0.960 61 Q CB 0.215 28.966 28.738 0.021 0.000 2.832 61 Q HN 0.526 nan 8.270 nan 0.000 0.476 62 K N 0.748 121.168 120.400 0.033 0.000 2.276 62 K HA 0.308 4.628 4.320 -0.000 0.000 0.285 62 K C -1.376 175.258 176.600 0.058 0.000 1.062 62 K CA -0.189 56.124 56.287 0.044 0.000 0.918 62 K CB 0.371 32.890 32.500 0.032 0.000 1.055 62 K HN 0.274 nan 8.250 nan 0.000 0.477 63 V N 5.423 125.389 119.914 0.086 0.000 2.370 63 V HA 0.196 4.316 4.120 -0.000 0.000 0.279 63 V C -0.121 176.079 176.094 0.177 0.000 1.029 63 V CA -0.940 61.428 62.300 0.113 0.000 0.870 63 V CB 1.043 32.931 31.823 0.107 0.000 0.984 63 V HN 0.889 nan 8.190 nan 0.000 0.451 64 C N 6.102 125.487 119.300 0.142 0.000 2.401 64 C HA 0.811 5.271 4.460 -0.000 0.000 0.365 64 C C -0.166 174.947 174.990 0.206 0.000 1.250 64 C CA -0.631 58.458 59.018 0.118 0.000 2.131 64 C CB -0.423 27.355 27.740 0.064 0.000 2.445 64 C HN 0.937 nan 8.230 nan 0.000 0.550 65 Y N -0.249 120.084 120.300 0.054 0.000 2.689 65 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 65 Y C -1.387 174.545 175.900 0.054 0.000 1.208 65 Y CA -1.659 56.471 58.100 0.049 0.000 1.055 65 Y CB 0.533 39.018 38.460 0.040 0.000 1.304 65 Y HN 0.490 nan 8.280 nan 0.000 0.455 66 I N 2.472 123.133 120.570 0.152 0.000 2.378 66 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 66 I C -0.354 175.882 176.117 0.199 0.000 0.992 66 I CA -0.787 60.543 61.300 0.050 0.000 1.154 66 I CB 1.640 39.665 38.000 0.041 0.000 1.315 66 I HN 0.629 nan 8.210 nan 0.000 0.448 67 E N 3.474 123.743 120.200 0.115 0.000 2.418 67 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 67 E C 1.094 177.757 176.600 0.105 0.000 1.070 67 E CA 0.239 56.778 56.400 0.233 0.000 0.931 67 E CB 0.853 30.689 29.700 0.226 0.000 0.954 67 E HN 0.851 nan 8.360 nan 0.000 0.439 68 G N 2.114 111.020 108.800 0.178 0.000 2.433 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 68 G C 1.259 176.219 174.900 0.100 0.000 1.186 68 G CA 1.156 46.334 45.100 0.128 0.000 0.779 68 G HN 0.807 nan 8.290 nan 0.000 0.543 69 H N 0.541 119.665 119.070 0.090 0.000 2.457 69 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 69 H C 2.293 177.674 175.328 0.088 0.000 1.092 69 H CA 1.193 57.293 56.048 0.086 0.000 1.309 69 H CB -0.316 29.492 29.762 0.076 0.000 1.382 69 H HN 0.207 nan 8.280 nan 0.000 0.535 70 R N 0.804 120.995 120.500 -0.516 0.000 2.070 70 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 70 R C 2.759 179.009 176.300 -0.083 0.000 1.138 70 R CA 1.233 57.175 56.100 -0.264 0.000 0.936 70 R CB -0.850 29.344 30.300 -0.177 0.000 0.839 70 R HN 0.291 nan 8.270 nan 0.000 0.429 71 V N 1.756 121.619 119.914 -0.084 0.000 2.392 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 71 V C 2.459 178.474 176.094 -0.130 0.000 1.059 71 V CA 1.513 63.750 62.300 -0.106 0.000 1.051 71 V CB -0.483 31.297 31.823 -0.072 0.000 0.658 71 V HN 0.222 nan 8.190 nan 0.000 0.455 72 I N 0.287 120.832 120.570 -0.042 0.000 2.113 72 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 72 I C 2.466 178.595 176.117 0.020 0.000 1.070 72 I CA 1.613 62.926 61.300 0.022 0.000 1.332 72 I CB -0.515 37.587 38.000 0.169 0.000 1.044 72 I HN 0.352 nan 8.210 nan 0.000 0.402 73 N N 0.874 119.604 118.700 0.051 0.000 2.149 73 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 73 N C 1.982 177.483 175.510 -0.015 0.000 1.019 73 N CA 1.229 54.317 53.050 0.062 0.000 0.857 73 N CB -0.409 38.131 38.487 0.088 0.000 0.997 73 N HN 0.327 nan 8.380 nan 0.000 0.426 74 L N 0.755 121.928 121.223 -0.083 0.000 2.043 74 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 74 L C 2.369 179.081 176.870 -0.264 0.000 1.075 74 L CA 1.390 56.123 54.840 -0.179 0.000 0.752 74 L CB -0.428 41.475 42.059 -0.261 0.000 0.891 74 L HN 0.151 nan 8.230 nan 0.000 0.432 75 A N -0.335 122.283 122.820 -0.335 0.000 1.929 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 75 A C 1.943 179.351 177.584 -0.293 0.000 1.176 75 A CA 1.464 53.194 52.037 -0.511 0.000 0.628 75 A CB -0.491 17.838 19.000 -1.118 0.000 0.816 75 A HN 0.447 nan 8.150 nan 0.000 0.444 76 N N -0.084 118.608 118.700 -0.013 0.000 2.364 76 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 76 N C 1.353 176.956 175.510 0.154 0.000 1.022 76 N CA 1.047 54.279 53.050 0.303 0.000 0.883 76 N CB -0.079 38.621 38.487 0.354 0.000 0.965 76 N HN 0.475 nan 8.380 nan 0.000 0.438 77 E N 0.388 120.585 120.200 -0.005 0.000 2.057 77 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 77 E C 1.990 178.494 176.600 -0.160 0.000 0.969 77 E CA 0.271 56.645 56.400 -0.044 0.000 0.812 77 E CB -0.209 29.455 29.700 -0.060 0.000 0.777 77 E HN 0.178 nan 8.360 nan 0.000 0.455 78 M N -0.271 119.099 119.600 -0.384 0.000 2.202 78 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 78 M C 1.273 177.129 176.300 -0.739 0.000 1.063 78 M CA 1.451 56.320 55.300 -0.718 0.000 1.097 78 M CB -0.494 31.357 32.600 -1.250 0.000 1.382 78 M HN 0.059 nan 8.290 nan 0.000 0.413 79 F N -1.130 118.819 119.950 -0.002 0.000 2.817 79 F HA 0.454 4.981 4.527 -0.000 0.000 0.333 79 F C 1.139 177.037 175.800 0.162 0.000 1.085 79 F CA 0.027 58.092 58.000 0.109 0.000 1.170 79 F CB 0.097 39.203 39.000 0.177 0.000 1.066 79 F HN 0.207 nan 8.300 nan 0.000 0.564 80 G N 0.951 109.929 108.800 0.296 0.000 2.777 80 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.686 80 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.686 80 G C 0.184 175.249 174.900 0.276 0.000 1.177 80 G CA -0.317 44.912 45.100 0.214 0.000 0.775 80 G HN 0.469 nan 8.290 nan 0.000 0.613 81 Y N 0.423 120.882 120.300 0.266 0.000 2.283 81 Y HA -0.195 4.355 4.550 -0.000 0.000 0.285 81 Y C 1.838 177.812 175.900 0.124 0.000 1.176 81 Y CA 2.001 60.238 58.100 0.229 0.000 1.229 81 Y CB -0.107 38.434 38.460 0.136 0.000 0.975 81 Y HN 0.714 nan 8.280 nan 0.000 0.537 82 N N 0.018 118.403 118.700 -0.525 0.000 2.234 82 N HA 0.197 4.937 4.740 -0.000 0.000 0.227 82 N C 1.179 176.709 175.510 0.035 0.000 1.151 82 N CA 0.449 53.311 53.050 -0.313 0.000 0.865 82 N CB 0.055 38.217 38.487 -0.542 0.000 1.066 82 N HN 0.454 nan 8.380 nan 0.000 0.515 83 G N -0.373 108.537 108.800 0.182 0.000 2.887 83 G HA2 0.101 4.061 3.960 -0.000 0.000 0.211 83 G HA3 0.101 4.061 3.960 -0.000 0.000 0.211 83 G C 0.120 175.267 174.900 0.411 0.000 1.152 83 G CA -0.230 45.054 45.100 0.306 0.000 0.769 83 G HN 0.418 nan 8.290 nan 0.000 0.541 84 W N -1.116 120.320 121.300 0.226 0.000 3.029 84 W HA 0.809 5.469 4.660 0.000 0.000 0.339 84 W C -1.072 175.551 176.519 0.172 0.000 1.198 84 W CA -1.728 55.699 57.345 0.137 0.000 1.148 84 W CB 1.110 30.525 29.460 -0.076 0.000 1.451 84 W HN 0.231 nan 8.180 nan 0.000 0.564 85 A N 1.915 124.749 122.820 0.023 0.000 2.612 85 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 85 A C -1.919 175.747 177.584 0.137 0.000 1.075 85 A CA -0.710 51.154 52.037 -0.288 0.000 0.680 85 A CB 1.694 20.393 19.000 -0.502 0.000 1.279 85 A HN 1.237 nan 8.150 nan 0.000 0.411 86 H N -1.097 117.908 119.070 -0.109 0.000 3.012 86 H HA 0.878 5.434 4.556 -0.000 0.000 0.367 86 H C -0.651 174.680 175.328 0.005 0.000 1.211 86 H CA -0.187 55.902 56.048 0.068 0.000 1.139 86 H CB 1.973 31.859 29.762 0.207 0.000 1.838 86 H HN 1.049 nan 8.280 nan 0.000 0.550 87 S N 1.731 117.359 115.700 -0.120 0.000 2.588 87 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 87 S C -0.928 173.639 174.600 -0.055 0.000 1.130 87 S CA -1.088 57.003 58.200 -0.182 0.000 0.855 87 S CB 1.268 64.410 63.200 -0.097 0.000 1.116 87 S HN 0.645 nan 8.310 nan 0.000 0.472 88 I N 2.542 123.079 120.570 -0.054 0.000 2.287 88 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 88 I C 1.124 177.264 176.117 0.039 0.000 1.069 88 I CA -0.468 60.846 61.300 0.024 0.000 1.237 88 I CB 0.891 38.897 38.000 0.010 0.000 1.418 88 I HN 0.791 nan 8.210 nan 0.000 0.481 89 T N 4.049 118.652 114.554 0.083 0.000 2.746 89 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 89 T C 0.643 175.376 174.700 0.055 0.000 1.039 89 T CA 1.393 63.526 62.100 0.054 0.000 1.142 89 T CB -0.089 68.817 68.868 0.064 0.000 0.866 89 T HN 0.680 nan 8.240 nan 0.000 0.444 90 Q N -0.411 119.473 119.800 0.139 0.000 2.617 90 Q HA 0.331 4.671 4.340 -0.000 0.000 0.270 90 Q C -2.224 173.915 176.000 0.231 0.000 0.967 90 Q CA -0.693 55.194 55.803 0.141 0.000 0.887 90 Q CB 1.409 30.194 28.738 0.079 0.000 1.516 90 Q HN 0.235 nan 8.270 nan 0.000 0.395 91 Q N 2.685 122.563 119.800 0.129 0.000 2.304 91 Q HA 0.549 4.889 4.340 -0.000 0.000 0.270 91 Q C -1.915 174.121 176.000 0.059 0.000 1.035 91 Q CA -0.585 55.266 55.803 0.080 0.000 0.781 91 Q CB 1.733 30.478 28.738 0.011 0.000 1.261 91 Q HN 0.594 nan 8.270 nan 0.000 0.444 92 N N 2.351 121.084 118.700 0.054 0.000 2.296 92 N HA 0.362 5.102 4.740 -0.000 0.000 0.294 92 N C -1.692 173.792 175.510 -0.043 0.000 1.033 92 N CA -0.483 52.588 53.050 0.035 0.000 0.839 92 N CB 2.110 40.661 38.487 0.106 0.000 1.395 92 N HN 0.363 nan 8.380 nan 0.000 0.479 93 V N 3.744 123.624 119.914 -0.056 0.000 2.405 93 V HA 0.081 4.201 4.120 -0.000 0.000 0.264 93 V C 0.640 176.692 176.094 -0.069 0.000 1.048 93 V CA -0.177 62.056 62.300 -0.113 0.000 0.966 93 V CB 0.842 32.609 31.823 -0.093 0.000 1.015 93 V HN 0.757 nan 8.190 nan 0.000 0.477 94 D N 4.070 124.402 120.400 -0.114 0.000 2.097 94 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 94 D C 0.254 176.655 176.300 0.168 0.000 0.984 94 D CA 1.836 55.864 54.000 0.047 0.000 0.826 94 D CB 0.171 41.053 40.800 0.136 0.000 0.973 94 D HN 0.605 nan 8.370 nan 0.000 0.460 95 F N -2.866 117.120 119.950 0.060 0.000 2.741 95 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 95 F C -1.651 174.193 175.800 0.072 0.000 1.149 95 F CA -1.362 56.679 58.000 0.069 0.000 0.930 95 F CB 1.262 40.315 39.000 0.088 0.000 1.312 95 F HN -0.366 nan 8.300 nan 0.000 0.450 96 V N 2.479 122.614 119.914 0.368 0.000 2.501 96 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 96 V C -1.438 174.885 176.094 0.381 0.000 1.004 96 V CA -0.512 61.962 62.300 0.290 0.000 0.862 96 V CB 1.055 32.937 31.823 0.098 0.000 1.035 96 V HN 0.770 nan 8.190 nan 0.000 0.448 97 D N 3.360 124.055 120.400 0.491 0.000 2.181 97 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 97 D C -0.626 175.903 176.300 0.381 0.000 1.020 97 D CA -0.417 53.783 54.000 0.333 0.000 0.891 97 D CB 3.040 43.935 40.800 0.159 0.000 1.187 97 D HN 0.329 nan 8.370 nan 0.000 0.443 98 L N 2.410 123.745 121.223 0.187 0.000 2.316 98 L HA 0.358 4.698 4.340 -0.000 0.000 0.280 98 L C -1.204 175.625 176.870 -0.068 0.000 1.006 98 L CA -0.453 54.393 54.840 0.011 0.000 0.836 98 L CB 0.653 42.675 42.059 -0.062 0.000 1.221 98 L HN 0.143 nan 8.230 nan 0.000 0.418 99 N N 5.724 124.378 118.700 -0.077 0.000 2.564 99 N HA 0.258 4.998 4.740 -0.000 0.000 0.248 99 N C -0.855 174.627 175.510 -0.047 0.000 0.986 99 N CA -0.198 52.778 53.050 -0.123 0.000 0.921 99 N CB 1.064 39.362 38.487 -0.314 0.000 1.136 99 N HN 0.721 nan 8.380 nan 0.000 0.509 100 N N 1.394 120.054 118.700 -0.068 0.000 2.607 100 N HA -0.264 4.476 4.740 -0.000 0.000 0.285 100 N C 0.709 176.178 175.510 -0.068 0.000 1.151 100 N CA 1.228 54.245 53.050 -0.055 0.000 0.749 100 N CB -1.445 37.025 38.487 -0.028 0.000 0.923 100 N HN 0.800 nan 8.380 nan 0.000 0.552 101 G N 0.132 108.851 108.800 -0.135 0.000 2.228 101 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.270 101 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.270 101 G C -0.007 174.756 174.900 -0.230 0.000 0.976 101 G CA 1.277 46.274 45.100 -0.172 0.000 0.636 101 G HN 0.836 nan 8.290 nan 0.000 0.542 102 K N -0.560 119.744 120.400 -0.160 0.000 2.207 102 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 102 K C -0.764 175.803 176.600 -0.055 0.000 0.941 102 K CA -0.791 55.452 56.287 -0.073 0.000 0.825 102 K CB 1.370 33.924 32.500 0.090 0.000 1.119 102 K HN 0.068 nan 8.250 nan 0.000 0.430 103 F N 1.584 121.604 119.950 0.117 0.000 2.443 103 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 103 F C -0.488 175.355 175.800 0.071 0.000 1.104 103 F CA -0.735 57.375 58.000 0.183 0.000 1.013 103 F CB 0.998 40.050 39.000 0.085 0.000 1.136 103 F HN 0.352 nan 8.300 nan 0.000 0.470 104 Y N 2.500 123.011 120.300 0.352 0.000 2.447 104 Y HA 0.533 5.083 4.550 -0.000 0.000 0.325 104 Y C -0.573 175.566 175.900 0.399 0.000 0.976 104 Y CA -1.212 57.085 58.100 0.328 0.000 1.280 104 Y CB 1.213 39.854 38.460 0.301 0.000 1.104 104 Y HN 0.161 nan 8.280 nan 0.000 0.486 105 V N 2.350 122.401 119.914 0.228 0.000 2.459 105 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 105 V C 0.271 176.111 176.094 -0.424 0.000 1.029 105 V CA -0.860 61.373 62.300 -0.113 0.000 0.874 105 V CB 1.920 33.669 31.823 -0.122 0.000 0.985 105 V HN 0.856 nan 8.190 nan 0.000 0.438 106 G N 3.131 111.262 108.800 -1.115 0.000 2.644 106 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 106 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 106 G C -1.350 173.103 174.900 -0.745 0.000 1.395 106 G CA -0.388 44.172 45.100 -0.901 0.000 0.964 106 G HN 0.540 nan 8.290 nan 0.000 0.511 107 V N 1.688 121.111 119.914 -0.818 0.000 2.656 107 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 107 V C 0.212 175.713 176.094 -0.988 0.000 1.051 107 V CA -0.875 61.011 62.300 -0.690 0.000 0.893 107 V CB 1.659 33.228 31.823 -0.423 0.000 0.999 107 V HN 1.133 nan 8.190 nan 0.000 0.426 108 C N 2.594 121.554 119.300 -0.566 0.000 2.529 108 C HA 1.035 5.495 4.460 -0.000 0.000 0.329 108 C C -0.003 174.819 174.990 -0.281 0.000 1.194 108 C CA -0.561 58.208 59.018 -0.415 0.000 1.779 108 C CB 0.684 28.342 27.740 -0.138 0.000 2.322 108 C HN 1.329 nan 8.230 nan 0.000 0.500 109 A N 1.857 124.476 122.820 -0.335 0.000 2.455 109 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 109 A C -1.368 176.017 177.584 -0.331 0.000 1.040 109 A CA -0.351 51.565 52.037 -0.203 0.000 0.697 109 A CB 0.783 19.729 19.000 -0.089 0.000 1.265 109 A HN 0.812 nan 8.150 nan 0.000 0.407 110 F N 1.850 121.821 119.950 0.035 0.000 2.388 110 F HA 0.525 5.052 4.527 -0.000 0.000 0.358 110 F C 0.142 175.978 175.800 0.060 0.000 1.122 110 F CA -0.488 57.543 58.000 0.051 0.000 1.056 110 F CB 1.929 40.953 39.000 0.041 0.000 1.155 110 F HN 0.283 nan 8.300 nan 0.000 0.461 111 V N 4.181 124.220 119.914 0.208 0.000 2.513 111 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 111 V C -0.281 175.943 176.094 0.217 0.000 1.035 111 V CA -1.008 61.414 62.300 0.202 0.000 0.889 111 V CB 1.974 33.923 31.823 0.211 0.000 0.988 111 V HN 0.675 nan 8.190 nan 0.000 0.440 112 R N 2.733 123.357 120.500 0.208 0.000 2.437 112 R HA 0.754 5.094 4.340 -0.000 0.000 0.310 112 R C -1.671 174.796 176.300 0.279 0.000 0.955 112 R CA -0.383 55.844 56.100 0.213 0.000 0.851 112 R CB 1.933 32.311 30.300 0.131 0.000 1.161 112 R HN 0.576 nan 8.270 nan 0.000 0.446 113 V N 4.018 124.135 119.914 0.339 0.000 2.547 113 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 113 V C -0.350 176.012 176.094 0.446 0.000 1.040 113 V CA -0.652 61.915 62.300 0.445 0.000 0.913 113 V CB 1.651 33.797 31.823 0.537 0.000 0.992 113 V HN 0.753 nan 8.190 nan 0.000 0.449 114 Q N 2.939 123.002 119.800 0.438 0.000 2.372 114 Q HA 0.644 4.984 4.340 -0.000 0.000 0.273 114 Q C -1.723 174.497 176.000 0.367 0.000 1.078 114 Q CA -0.688 55.358 55.803 0.404 0.000 0.806 114 Q CB 2.408 31.369 28.738 0.372 0.000 1.332 114 Q HN 0.687 nan 8.270 nan 0.000 0.435 115 L N 2.998 124.314 121.223 0.154 0.000 2.399 115 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 115 L C 1.463 178.091 176.870 -0.404 0.000 1.089 115 L CA -0.402 54.395 54.840 -0.073 0.000 0.802 115 L CB 0.967 42.937 42.059 -0.150 0.000 1.180 115 L HN 0.774 nan 8.230 nan 0.000 0.454 116 K N 0.071 120.070 120.400 -0.668 0.000 2.362 116 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 116 K C 0.726 176.841 176.600 -0.809 0.000 1.045 116 K CA 1.699 57.242 56.287 -1.241 0.000 0.936 116 K CB -0.208 31.876 32.500 -0.693 0.000 0.747 116 K HN 0.737 nan 8.250 nan 0.000 0.467 117 D N -0.652 119.429 120.400 -0.532 0.000 2.349 117 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 117 D C 1.176 177.369 176.300 -0.178 0.000 1.063 117 D CA 0.677 54.475 54.000 -0.338 0.000 0.847 117 D CB 0.537 41.191 40.800 -0.243 0.000 0.933 117 D HN 0.431 nan 8.370 nan 0.000 0.513 118 G N 0.266 108.965 108.800 -0.170 0.000 2.232 118 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 118 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 118 G C 0.328 175.297 174.900 0.115 0.000 0.996 118 G CA 0.229 45.321 45.100 -0.013 0.000 0.626 118 G HN 0.554 nan 8.290 nan 0.000 0.509 119 S N 0.790 116.519 115.700 0.047 0.000 2.552 119 S HA 0.528 4.998 4.470 -0.000 0.000 0.289 119 S C -0.066 174.585 174.600 0.085 0.000 1.304 119 S CA 0.797 58.998 58.200 0.001 0.000 1.063 119 S CB 0.042 63.287 63.200 0.075 0.000 0.848 119 S HN 1.660 nan 8.310 nan 0.000 0.499 120 Y N 1.374 121.624 120.300 -0.083 0.000 2.581 120 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 120 Y C -1.198 174.473 175.900 -0.381 0.000 1.108 120 Y CA -1.246 56.805 58.100 -0.081 0.000 1.033 120 Y CB 0.740 39.208 38.460 0.012 0.000 1.318 120 Y HN 0.718 nan 8.280 nan 0.000 0.459 121 H N 0.666 119.833 119.070 0.161 0.000 2.865 121 H HA 0.505 5.061 4.556 -0.000 0.000 0.362 121 H C -1.569 173.837 175.328 0.130 0.000 1.114 121 H CA -0.974 55.073 56.048 -0.001 0.000 1.208 121 H CB 2.537 32.081 29.762 -0.364 0.000 1.727 121 H HN 0.806 nan 8.280 nan 0.000 0.534 122 E N 2.818 123.179 120.200 0.269 0.000 2.248 122 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 122 E C -1.503 175.206 176.600 0.182 0.000 0.877 122 E CA -0.697 55.836 56.400 0.222 0.000 0.759 122 E CB 2.040 31.869 29.700 0.214 0.000 1.182 122 E HN 0.548 nan 8.360 nan 0.000 0.418 123 D N 1.769 122.270 120.400 0.170 0.000 2.610 123 D HA 0.362 5.002 4.640 -0.000 0.000 0.271 123 D C -1.139 175.214 176.300 0.087 0.000 1.174 123 D CA -0.441 53.634 54.000 0.125 0.000 0.949 123 D CB 2.371 43.208 40.800 0.061 0.000 1.430 123 D HN 0.274 nan 8.370 nan 0.000 0.467 124 V N -0.015 119.888 119.914 -0.018 0.000 2.539 124 V HA 0.842 4.962 4.120 -0.000 0.000 0.292 124 V C 0.780 176.791 176.094 -0.139 0.000 1.045 124 V CA -0.645 61.497 62.300 -0.263 0.000 0.945 124 V CB 1.327 32.960 31.823 -0.316 0.000 0.993 124 V HN 0.586 nan 8.190 nan 0.000 0.464 125 G N 1.391 110.091 108.800 -0.168 0.000 2.481 125 G HA2 0.642 4.602 3.960 -0.000 0.000 0.315 125 G HA3 0.642 4.602 3.960 -0.000 0.000 0.315 125 G C -2.174 172.706 174.900 -0.033 0.000 1.231 125 G CA -0.562 44.505 45.100 -0.056 0.000 0.968 125 G HN 0.546 nan 8.290 nan 0.000 0.482 126 Y N -0.303 119.931 120.300 -0.110 0.000 2.477 126 Y HA 0.643 5.193 4.550 0.000 0.000 0.347 126 Y C 0.343 176.192 175.900 -0.085 0.000 0.981 126 Y CA -0.453 57.584 58.100 -0.105 0.000 1.033 126 Y CB 2.612 41.023 38.460 -0.083 0.000 1.245 126 Y HN 0.796 nan 8.280 nan 0.000 0.455 127 G N 2.585 111.165 108.800 -0.367 0.000 2.495 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.318 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.318 127 G C -2.112 172.680 174.900 -0.180 0.000 1.257 127 G CA -0.729 44.248 45.100 -0.204 0.000 0.962 127 G HN 0.543 nan 8.290 nan 0.000 0.483 128 V N 0.230 120.114 119.914 -0.050 0.000 2.841 128 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 128 V C -0.348 175.730 176.094 -0.026 0.000 1.090 128 V CA -0.913 61.386 62.300 -0.001 0.000 0.930 128 V CB 2.042 33.928 31.823 0.105 0.000 1.014 128 V HN 0.835 nan 8.190 nan 0.000 0.425 129 S N 1.783 117.468 115.700 -0.027 0.000 2.736 129 S HA 0.493 4.963 4.470 -0.000 0.000 0.285 129 S C -0.058 174.507 174.600 -0.059 0.000 1.163 129 S CA -0.493 57.683 58.200 -0.041 0.000 1.025 129 S CB 1.455 64.626 63.200 -0.049 0.000 1.030 129 S HN 0.857 nan 8.310 nan 0.000 0.486 130 E N 2.863 122.988 120.200 -0.126 0.000 2.572 130 E HA 0.196 4.546 4.350 -0.000 0.000 0.220 130 E C 1.312 177.592 176.600 -0.534 0.000 0.945 130 E CA 0.101 56.293 56.400 -0.347 0.000 1.070 130 E CB 0.884 30.469 29.700 -0.193 0.000 1.090 130 E HN 0.712 nan 8.360 nan 0.000 0.506 131 G N 1.498 110.147 108.800 -0.253 0.000 2.760 131 G HA2 0.134 4.094 3.960 -0.000 0.000 0.214 131 G HA3 0.134 4.094 3.960 -0.000 0.000 0.214 131 G C 0.676 175.521 174.900 -0.093 0.000 1.212 131 G CA -0.399 44.590 45.100 -0.184 0.000 0.858 131 G HN -0.002 nan 8.290 nan 0.000 0.611 132 L N 0.653 121.861 121.223 -0.025 0.000 3.590 132 L HA -0.193 4.147 4.340 -0.000 0.000 0.446 132 L C 1.516 178.455 176.870 0.114 0.000 1.201 132 L CA 0.438 55.305 54.840 0.045 0.000 0.725 132 L CB 0.279 42.374 42.059 0.059 0.000 0.957 132 L HN 0.291 nan 8.230 nan 0.000 0.798 133 K N 0.650 121.117 120.400 0.112 0.000 2.323 133 K HA 0.033 4.353 4.320 -0.000 0.000 0.197 133 K C 0.748 177.526 176.600 0.297 0.000 1.043 133 K CA 0.148 56.511 56.287 0.126 0.000 0.997 133 K CB 0.411 32.946 32.500 0.057 0.000 0.807 133 K HN 0.540 nan 8.250 nan 0.000 0.497 134 S N 1.410 117.253 115.700 0.239 0.000 2.465 134 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 134 S C 0.892 175.558 174.600 0.111 0.000 1.201 134 S CA -0.396 57.917 58.200 0.189 0.000 1.053 134 S CB 1.131 64.375 63.200 0.074 0.000 0.953 134 S HN 0.173 nan 8.310 nan 0.000 0.488 135 K N 4.832 125.171 120.400 -0.103 0.000 2.001 135 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 135 K C 2.133 178.527 176.600 -0.344 0.000 1.048 135 K CA 1.494 57.332 56.287 -0.747 0.000 0.932 135 K CB -0.563 31.381 32.500 -0.926 0.000 0.715 135 K HN 0.730 nan 8.250 nan 0.000 0.437 136 A N 1.072 123.783 122.820 -0.182 0.000 1.859 136 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 136 A C 2.043 179.571 177.584 -0.094 0.000 1.198 136 A CA 1.764 53.730 52.037 -0.118 0.000 0.629 136 A CB -0.890 18.071 19.000 -0.066 0.000 0.830 136 A HN 0.312 nan 8.150 nan 0.000 0.446 137 L N -0.014 121.173 121.223 -0.059 0.000 2.127 137 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 137 L C 2.788 179.626 176.870 -0.053 0.000 1.089 137 L CA 1.993 56.809 54.840 -0.041 0.000 0.757 137 L CB -0.774 41.278 42.059 -0.012 0.000 0.899 137 L HN 0.334 nan 8.230 nan 0.000 0.434 138 S N -0.835 114.822 115.700 -0.072 0.000 2.355 138 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 138 S C 1.952 176.489 174.600 -0.106 0.000 1.031 138 S CA 1.088 59.244 58.200 -0.074 0.000 0.993 138 S CB -0.233 62.928 63.200 -0.066 0.000 0.859 138 S HN 0.316 nan 8.310 nan 0.000 0.453 139 L N 1.182 122.321 121.223 -0.140 0.000 2.027 139 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 139 L C 2.667 179.473 176.870 -0.106 0.000 1.074 139 L CA 1.478 56.236 54.840 -0.136 0.000 0.745 139 L CB -0.578 41.395 42.059 -0.144 0.000 0.898 139 L HN 0.391 nan 8.230 nan 0.000 0.433 140 E N 0.574 120.723 120.200 -0.086 0.000 2.086 140 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 140 E C 2.276 178.839 176.600 -0.061 0.000 1.012 140 E CA 1.628 57.990 56.400 -0.064 0.000 0.812 140 E CB -0.006 29.665 29.700 -0.049 0.000 0.743 140 E HN 0.224 nan 8.360 nan 0.000 0.453 141 K N 0.071 120.434 120.400 -0.062 0.000 2.002 141 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 141 K C 2.085 178.640 176.600 -0.075 0.000 1.048 141 K CA 1.269 57.522 56.287 -0.057 0.000 0.930 141 K CB -0.282 32.188 32.500 -0.050 0.000 0.714 141 K HN 0.216 nan 8.250 nan 0.000 0.438 142 A N 1.688 124.447 122.820 -0.103 0.000 1.898 142 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 142 A C 2.161 179.650 177.584 -0.158 0.000 1.181 142 A CA 1.260 53.209 52.037 -0.147 0.000 0.620 142 A CB -0.373 18.509 19.000 -0.196 0.000 0.819 142 A HN 0.347 nan 8.150 nan 0.000 0.442 143 R N -0.053 120.369 120.500 -0.131 0.000 2.066 143 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 143 R C 2.185 178.439 176.300 -0.077 0.000 1.131 143 R CA 1.538 57.571 56.100 -0.112 0.000 0.955 143 R CB -0.366 29.881 30.300 -0.089 0.000 0.851 143 R HN 0.489 nan 8.270 nan 0.000 0.432 144 K N 0.973 121.340 120.400 -0.055 0.000 2.026 144 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 144 K C 2.092 178.677 176.600 -0.024 0.000 1.048 144 K CA 1.411 57.682 56.287 -0.025 0.000 0.929 144 K CB -0.079 32.412 32.500 -0.014 0.000 0.713 144 K HN 0.249 nan 8.250 nan 0.000 0.439 145 E N 0.574 120.748 120.200 -0.044 0.000 2.077 145 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 145 E C 2.040 178.610 176.600 -0.050 0.000 0.989 145 E CA 1.018 57.393 56.400 -0.042 0.000 0.800 145 E CB -0.084 29.583 29.700 -0.055 0.000 0.746 145 E HN 0.340 nan 8.360 nan 0.000 0.452 146 A N 0.602 123.365 122.820 -0.096 0.000 1.883 146 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 146 A C 2.453 180.002 177.584 -0.059 0.000 1.186 146 A CA 1.418 53.383 52.037 -0.121 0.000 0.624 146 A CB -0.763 18.105 19.000 -0.220 0.000 0.822 146 A HN 0.145 nan 8.150 nan 0.000 0.444 147 V N -0.377 119.521 119.914 -0.027 0.000 2.261 147 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 147 V C 2.789 178.923 176.094 0.068 0.000 1.047 147 V CA 2.586 64.906 62.300 0.032 0.000 1.015 147 V CB -1.279 30.576 31.823 0.053 0.000 0.642 147 V HN 0.625 nan 8.190 nan 0.000 0.446 148 T N -0.582 114.007 114.554 0.058 0.000 2.720 148 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 148 T C 1.719 176.450 174.700 0.052 0.000 1.037 148 T CA 1.880 64.022 62.100 0.068 0.000 1.144 148 T CB -0.419 68.486 68.868 0.061 0.000 0.864 148 T HN 0.586 nan 8.240 nan 0.000 0.444 149 D N 0.668 121.083 120.400 0.027 0.000 2.144 149 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 149 D C 2.276 178.592 176.300 0.027 0.000 0.984 149 D CA 1.333 55.346 54.000 0.021 0.000 0.834 149 D CB -0.611 40.194 40.800 0.008 0.000 0.955 149 D HN 0.384 nan 8.370 nan 0.000 0.465 150 G N 0.312 109.127 108.800 0.025 0.000 2.404 150 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 150 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 150 G C 1.497 176.447 174.900 0.082 0.000 1.174 150 G CA 0.855 45.975 45.100 0.034 0.000 0.780 150 G HN 0.347 nan 8.290 nan 0.000 0.537 151 L N 0.913 122.204 121.223 0.113 0.000 2.012 151 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 151 L C 2.685 179.605 176.870 0.085 0.000 1.073 151 L CA 2.061 56.981 54.840 0.133 0.000 0.748 151 L CB -0.705 41.417 42.059 0.105 0.000 0.891 151 L HN 0.170 nan 8.230 nan 0.000 0.431 152 K N -0.786 119.647 120.400 0.055 0.000 2.026 152 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 152 K C 2.214 178.829 176.600 0.024 0.000 1.048 152 K CA 1.733 58.040 56.287 0.032 0.000 0.929 152 K CB -0.268 32.254 32.500 0.037 0.000 0.713 152 K HN 0.317 nan 8.250 nan 0.000 0.439 153 R N 0.311 120.827 120.500 0.026 0.000 2.152 153 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 153 R C 2.284 178.582 176.300 -0.003 0.000 1.117 153 R CA 1.165 57.270 56.100 0.007 0.000 0.981 153 R CB -0.213 30.093 30.300 0.010 0.000 0.870 153 R HN 0.220 nan 8.270 nan 0.000 0.451 154 A N 0.748 123.590 122.820 0.036 0.000 1.898 154 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 154 A C 2.070 179.649 177.584 -0.008 0.000 1.183 154 A CA 0.781 52.842 52.037 0.041 0.000 0.622 154 A CB -0.352 18.732 19.000 0.139 0.000 0.824 154 A HN 0.170 nan 8.150 nan 0.000 0.444 155 L N -0.744 120.523 121.223 0.075 0.000 2.131 155 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 155 L C 2.726 179.631 176.870 0.059 0.000 1.092 155 L CA 1.042 55.976 54.840 0.156 0.000 0.759 155 L CB -0.420 41.699 42.059 0.100 0.000 0.903 155 L HN 0.359 nan 8.230 nan 0.000 0.435 156 R N -0.604 119.876 120.500 -0.034 0.000 2.159 156 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 156 R C 2.355 178.562 176.300 -0.156 0.000 1.131 156 R CA 1.417 57.471 56.100 -0.077 0.000 0.982 156 R CB -0.366 29.886 30.300 -0.080 0.000 0.868 156 R HN 0.283 nan 8.270 nan 0.000 0.453 157 S N 0.295 115.806 115.700 -0.316 0.000 2.442 157 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 157 S C 1.366 175.619 174.600 -0.578 0.000 1.007 157 S CA 1.041 58.874 58.200 -0.611 0.000 0.965 157 S CB -0.160 62.366 63.200 -1.123 0.000 0.773 157 S HN 0.280 nan 8.310 nan 0.000 0.504 158 F N 1.280 121.153 119.950 -0.129 0.000 2.456 158 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 158 F C 1.591 177.380 175.800 -0.018 0.000 1.104 158 F CA 0.389 58.405 58.000 0.027 0.000 1.435 158 F CB 0.206 39.321 39.000 0.191 0.000 1.078 158 F HN 0.340 nan 8.300 nan 0.000 0.546 159 G N -0.767 108.077 108.800 0.074 0.000 2.356 159 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.300 159 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.300 159 G C -0.279 174.578 174.900 -0.072 0.000 1.331 159 G CA -0.584 44.512 45.100 -0.006 0.000 0.905 159 G HN -0.158 nan 8.290 nan 0.000 0.587 160 N N 0.054 118.688 118.700 -0.110 0.000 2.120 160 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 160 N C 2.540 177.931 175.510 -0.199 0.000 1.024 160 N CA 1.759 54.706 53.050 -0.173 0.000 0.852 160 N CB -0.412 37.964 38.487 -0.185 0.000 1.003 160 N HN 0.868 nan 8.380 nan 0.000 0.424 161 A N 0.602 123.313 122.820 -0.182 0.000 2.186 161 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 161 A C 1.880 179.309 177.584 -0.258 0.000 1.159 161 A CA 0.833 52.731 52.037 -0.232 0.000 0.680 161 A CB -0.397 18.471 19.000 -0.221 0.000 0.787 161 A HN 0.251 nan 8.150 nan 0.000 0.467 162 L N -2.081 119.034 121.223 -0.179 0.000 2.857 162 L HA 0.345 4.685 4.340 -0.000 0.000 0.249 162 L C 1.326 178.119 176.870 -0.129 0.000 1.172 162 L CA 0.493 55.245 54.840 -0.147 0.000 0.980 162 L CB 0.474 42.517 42.059 -0.027 0.000 1.299 162 L HN 0.504 nan 8.230 nan 0.000 0.535 163 G N 0.190 108.893 108.800 -0.163 0.000 2.192 163 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.193 163 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.193 163 G C 0.629 175.444 174.900 -0.141 0.000 0.999 163 G CA 0.215 45.230 45.100 -0.142 0.000 0.659 163 G HN 0.326 nan 8.290 nan 0.000 0.503 164 N N 0.547 119.158 118.700 -0.149 0.000 2.512 164 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 164 N C 2.340 177.741 175.510 -0.182 0.000 1.073 164 N CA 2.050 55.017 53.050 -0.139 0.000 0.911 164 N CB -0.542 37.873 38.487 -0.121 0.000 0.964 164 N HN 0.879 nan 8.380 nan 0.000 0.447 165 C N -1.747 117.372 119.300 -0.302 0.000 2.492 165 C HA 0.243 4.703 4.460 -0.000 0.000 0.279 165 C C 2.379 177.120 174.990 -0.415 0.000 1.335 165 C CA -0.521 58.190 59.018 -0.512 0.000 1.734 165 C CB -1.373 25.775 27.740 -0.986 0.000 2.027 165 C HN 0.320 nan 8.230 nan 0.000 0.496 166 I N 1.774 122.194 120.570 -0.251 0.000 2.367 166 I HA -0.200 3.970 4.170 -0.000 0.000 0.256 166 I C 2.222 178.382 176.117 0.071 0.000 1.132 166 I CA 1.562 62.870 61.300 0.013 0.000 1.397 166 I CB -0.260 37.755 38.000 0.024 0.000 1.074 166 I HN 0.403 nan 8.210 nan 0.000 0.435 167 L N -0.958 120.270 121.223 0.008 0.000 2.209 167 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 167 L C 0.857 177.756 176.870 0.049 0.000 1.094 167 L CA 0.141 54.997 54.840 0.026 0.000 0.790 167 L CB -0.625 41.430 42.059 -0.006 0.000 0.932 167 L HN 0.097 nan 8.230 nan 0.000 0.447 168 D N 1.260 121.688 120.400 0.047 0.000 2.472 168 D HA -0.058 4.582 4.640 -0.000 0.000 0.248 168 D C 0.874 177.254 176.300 0.133 0.000 1.174 168 D CA 0.472 54.519 54.000 0.079 0.000 0.883 168 D CB 1.091 41.936 40.800 0.075 0.000 1.149 168 D HN 0.103 nan 8.370 nan 0.000 0.488 169 K N 2.674 123.123 120.400 0.081 0.000 2.025 169 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 169 K C 1.347 177.983 176.600 0.061 0.000 1.049 169 K CA 0.960 57.285 56.287 0.064 0.000 0.933 169 K CB 0.176 32.698 32.500 0.037 0.000 0.714 169 K HN 0.462 nan 8.250 nan 0.000 0.438 170 D N 0.292 120.730 120.400 0.064 0.000 2.149 170 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 170 D C 1.828 178.167 176.300 0.066 0.000 0.990 170 D CA 1.202 55.233 54.000 0.051 0.000 0.839 170 D CB -0.252 40.578 40.800 0.051 0.000 0.948 170 D HN 0.214 nan 8.370 nan 0.000 0.460 171 Y N 1.859 122.155 120.300 -0.007 0.000 2.114 171 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 171 Y C 2.313 178.209 175.900 -0.006 0.000 1.143 171 Y CA 1.252 59.347 58.100 -0.008 0.000 1.135 171 Y CB -0.634 37.820 38.460 -0.011 0.000 0.980 171 Y HN -0.122 nan 8.280 nan 0.000 0.499 172 L N 0.067 121.222 121.223 -0.112 0.000 1.990 172 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 172 L C 2.714 179.476 176.870 -0.181 0.000 1.072 172 L CA 1.993 56.718 54.840 -0.191 0.000 0.755 172 L CB -0.667 41.382 42.059 -0.016 0.000 0.889 172 L HN 0.197 nan 8.230 nan 0.000 0.432 173 R N -0.409 120.034 120.500 -0.096 0.000 2.096 173 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 173 R C 2.355 178.592 176.300 -0.106 0.000 1.139 173 R CA 1.776 57.830 56.100 -0.076 0.000 0.952 173 R CB -0.558 29.718 30.300 -0.040 0.000 0.854 173 R HN 0.294 nan 8.270 nan 0.000 0.436 174 S N 0.967 116.588 115.700 -0.132 0.000 2.469 174 S HA -0.051 4.419 4.470 -0.000 0.000 0.238 174 S C 1.842 176.334 174.600 -0.181 0.000 0.998 174 S CA 0.774 58.895 58.200 -0.132 0.000 0.957 174 S CB -0.075 63.058 63.200 -0.112 0.000 0.764 174 S HN 0.240 nan 8.310 nan 0.000 0.514 175 L N 1.275 122.338 121.223 -0.267 0.000 2.131 175 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 175 L C 2.112 178.897 176.870 -0.143 0.000 1.087 175 L CA 0.696 55.384 54.840 -0.253 0.000 0.767 175 L CB -0.447 41.403 42.059 -0.347 0.000 0.917 175 L HN 0.276 nan 8.230 nan 0.000 0.441 176 N N 0.722 119.352 118.700 -0.117 0.000 2.142 176 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 176 N C 1.164 176.637 175.510 -0.062 0.000 1.023 176 N CA 1.090 54.096 53.050 -0.075 0.000 0.852 176 N CB -0.180 38.272 38.487 -0.059 0.000 0.998 176 N HN 0.317 nan 8.380 nan 0.000 0.424 177 K N 0.810 121.171 120.400 -0.064 0.000 2.699 177 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 177 K C 0.010 176.581 176.600 -0.048 0.000 1.008 177 K CA 0.251 56.509 56.287 -0.049 0.000 1.100 177 K CB -0.066 32.406 32.500 -0.046 0.000 0.878 177 K HN 0.151 nan 8.250 nan 0.000 0.496 178 L N 0.599 121.789 121.223 -0.054 0.000 2.354 178 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 178 L C -2.376 174.470 176.870 -0.040 0.000 1.008 178 L CA -2.653 52.159 54.840 -0.047 0.000 0.819 178 L CB 1.888 43.912 42.059 -0.058 0.000 1.339 178 L HN -0.189 nan 8.230 nan 0.000 0.420 179 P HA -0.000 nan 4.420 nan 0.000 0.254 179 P C -0.544 176.737 177.300 -0.032 0.000 1.186 179 P CA -0.273 62.810 63.100 -0.029 0.000 0.868 179 P CB 0.015 31.700 31.700 -0.025 0.000 0.856 180 R N 4.270 124.751 120.500 -0.032 0.000 2.808 180 R HA -0.041 4.299 4.340 -0.000 0.000 0.248 180 R C 0.705 176.986 176.300 -0.031 0.000 1.539 180 R CA 0.312 56.392 56.100 -0.033 0.000 1.071 180 R CB -0.704 29.578 30.300 -0.029 0.000 1.172 180 R HN 0.579 nan 8.270 nan 0.000 0.579 181 Q N 0.676 120.455 119.800 -0.034 0.000 2.540 181 Q HA 0.039 4.379 4.340 -0.000 0.000 0.256 181 Q C -0.412 175.568 176.000 -0.033 0.000 1.084 181 Q CA -0.272 55.511 55.803 -0.033 0.000 0.956 181 Q CB 0.566 29.281 28.738 -0.039 0.000 1.303 181 Q HN 0.205 nan 8.270 nan 0.000 0.509 182 L N 1.626 122.831 121.223 -0.029 0.000 2.360 182 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 182 L C -2.209 174.643 176.870 -0.030 0.000 1.057 182 L CA -2.106 52.718 54.840 -0.026 0.000 0.803 182 L CB 0.725 42.772 42.059 -0.020 0.000 1.207 182 L HN 0.660 nan 8.230 nan 0.000 0.445 183 P HA -0.042 nan 4.420 nan 0.000 0.263 183 P C -1.088 176.196 177.300 -0.028 0.000 1.162 183 P CA 0.091 63.175 63.100 -0.027 0.000 0.758 183 P CB 0.056 31.746 31.700 -0.017 0.000 0.773 184 L N 2.474 123.676 121.223 -0.034 0.000 2.367 184 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 184 L C 1.024 177.881 176.870 -0.021 0.000 1.129 184 L CA 0.128 54.948 54.840 -0.033 0.000 0.839 184 L CB -0.423 41.608 42.059 -0.047 0.000 1.133 184 L HN 0.524 nan 8.230 nan 0.000 0.453 185 E N 2.243 122.432 120.200 -0.018 0.000 2.344 185 E HA 0.219 4.569 4.350 -0.000 0.000 0.270 185 E C -1.031 175.563 176.600 -0.010 0.000 1.021 185 E CA -0.481 55.912 56.400 -0.012 0.000 0.887 185 E CB 1.092 30.786 29.700 -0.011 0.000 0.997 185 E HN 0.375 nan 8.360 nan 0.000 0.429 186 V N 5.115 125.025 119.914 -0.007 0.000 2.368 186 V HA 0.026 4.146 4.120 -0.000 0.000 0.266 186 V C -0.059 176.034 176.094 -0.002 0.000 1.045 186 V CA -0.496 61.803 62.300 -0.003 0.000 0.899 186 V CB 1.007 32.830 31.823 -0.000 0.000 1.006 186 V HN 0.697 nan 8.190 nan 0.000 0.470 187 D N 5.024 125.423 120.400 -0.001 0.000 2.359 187 D HA 0.187 4.827 4.640 -0.000 0.000 0.250 187 D C 0.598 176.899 176.300 0.002 0.000 1.264 187 D CA -0.015 53.985 54.000 -0.001 0.000 0.911 187 D CB 0.611 41.411 40.800 -0.001 0.000 1.056 187 D HN 0.501 nan 8.370 nan 0.000 0.499 188 L N 3.583 124.807 121.223 0.001 0.000 2.851 188 L HA 0.130 4.470 4.340 -0.000 0.000 0.237 188 L C 1.940 178.811 176.870 0.002 0.000 1.257 188 L CA -0.092 54.749 54.840 0.002 0.000 1.061 188 L CB -0.598 41.462 42.059 0.001 0.000 1.372 188 L HN 0.482 nan 8.230 nan 0.000 0.493 189 T N -3.106 111.449 114.554 0.002 0.000 2.770 189 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 189 T C 1.469 176.171 174.700 0.002 0.000 1.039 189 T CA 0.676 62.777 62.100 0.002 0.000 1.142 189 T CB -0.095 68.774 68.868 0.001 0.000 0.868 189 T HN 0.238 nan 8.240 nan 0.000 0.435 190 K N 2.012 122.415 120.400 0.004 0.000 2.596 190 K HA 0.566 4.886 4.320 -0.000 0.000 0.211 190 K C 0.345 176.948 176.600 0.006 0.000 1.046 190 K CA -0.393 55.897 56.287 0.005 0.000 1.202 190 K CB 0.151 32.654 32.500 0.006 0.000 0.925 190 K HN 0.477 nan 8.250 nan 0.000 0.486 191 A N 1.808 124.631 122.820 0.005 0.000 2.407 191 A HA 0.082 4.402 4.320 -0.000 0.000 0.248 191 A C 0.004 177.591 177.584 0.004 0.000 1.082 191 A CA -0.304 51.736 52.037 0.005 0.000 0.785 191 A CB 0.269 19.271 19.000 0.004 0.000 1.020 191 A HN 0.292 nan 8.150 nan 0.000 0.489 192 K N 1.258 121.660 120.400 0.004 0.000 2.447 192 K HA 0.102 4.422 4.320 -0.000 0.000 0.281 192 K C 0.457 177.057 176.600 0.001 0.000 1.031 192 K CA 0.178 56.466 56.287 0.002 0.000 1.019 192 K CB 0.231 32.732 32.500 0.002 0.000 0.918 192 K HN 0.742 nan 8.250 nan 0.000 0.476 193 R N 2.339 122.839 120.500 -0.001 0.000 2.446 193 R HA 0.019 4.359 4.340 -0.000 0.000 0.254 193 R C -0.337 175.962 176.300 -0.003 0.000 0.918 193 R CA 0.003 56.102 56.100 -0.001 0.000 1.069 193 R CB 0.707 31.006 30.300 -0.001 0.000 1.194 193 R HN 0.672 nan 8.270 nan 0.000 0.534 194 Q N -1.460 118.338 119.800 -0.003 0.000 2.511 194 Q HA 0.281 4.621 4.340 -0.000 0.000 0.289 194 Q C -0.592 175.405 176.000 -0.006 0.000 1.021 194 Q CA -0.808 54.992 55.803 -0.004 0.000 0.785 194 Q CB 0.601 29.337 28.738 -0.005 0.000 1.472 194 Q HN -0.317 nan 8.270 nan 0.000 0.411 195 D N -0.005 120.391 120.400 -0.007 0.000 2.077 195 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 195 D C 0.656 176.950 176.300 -0.009 0.000 0.989 195 D CA 0.814 54.809 54.000 -0.008 0.000 0.831 195 D CB -0.082 40.713 40.800 -0.008 0.000 0.979 195 D HN 0.420 nan 8.370 nan 0.000 0.449 196 L N 1.441 122.658 121.223 -0.009 0.000 2.581 196 L HA -0.105 4.235 4.340 -0.000 0.000 0.299 196 L C 0.065 176.929 176.870 -0.009 0.000 1.261 196 L CA 0.692 55.526 54.840 -0.009 0.000 0.866 196 L CB 0.252 42.305 42.059 -0.010 0.000 1.113 196 L HN -0.016 nan 8.230 nan 0.000 0.514 197 E N 5.346 125.541 120.200 -0.008 0.000 2.923 197 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 197 E C -2.059 174.540 176.600 -0.001 0.000 1.157 197 E CA -1.358 55.038 56.400 -0.006 0.000 0.795 197 E CB 1.159 30.852 29.700 -0.012 0.000 1.454 197 E HN 0.463 nan 8.360 nan 0.000 0.386 198 P HA -0.211 nan 4.420 nan 0.000 0.215 198 P C 1.707 179.014 177.300 0.011 0.000 1.157 198 P CA 1.311 64.412 63.100 0.002 0.000 0.874 198 P CB 0.403 32.103 31.700 -0.000 0.000 0.790 199 S N -1.065 114.643 115.700 0.012 0.000 2.365 199 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 199 S C 1.880 176.495 174.600 0.025 0.000 1.039 199 S CA 1.846 60.058 58.200 0.019 0.000 1.033 199 S CB -1.113 62.098 63.200 0.017 0.000 0.887 199 S HN -0.141 nan 8.310 nan 0.000 0.447 200 V N 1.603 121.528 119.914 0.017 0.000 2.244 200 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 200 V C 2.600 178.713 176.094 0.032 0.000 1.042 200 V CA 2.188 64.499 62.300 0.019 0.000 1.006 200 V CB -1.084 30.738 31.823 -0.002 0.000 0.641 200 V HN 0.545 nan 8.190 nan 0.000 0.446 201 E N 0.669 120.884 120.200 0.026 0.000 2.169 201 E HA -0.303 4.047 4.350 -0.000 0.000 0.202 201 E C 2.097 178.739 176.600 0.069 0.000 1.016 201 E CA 2.281 58.703 56.400 0.036 0.000 0.817 201 E CB -0.294 29.413 29.700 0.012 0.000 0.736 201 E HN 0.696 nan 8.360 nan 0.000 0.462 202 E N -0.696 119.541 120.200 0.061 0.000 2.006 202 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 202 E C 2.040 178.709 176.600 0.115 0.000 0.993 202 E CA 1.101 57.556 56.400 0.091 0.000 0.808 202 E CB -0.399 29.337 29.700 0.061 0.000 0.764 202 E HN 0.328 nan 8.360 nan 0.000 0.449 203 A N 1.530 124.396 122.820 0.077 0.000 1.986 203 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 203 A C 2.196 179.819 177.584 0.066 0.000 1.171 203 A CA 1.868 53.944 52.037 0.066 0.000 0.640 203 A CB -0.673 18.361 19.000 0.056 0.000 0.811 203 A HN 0.283 nan 8.150 nan 0.000 0.451 204 R N -2.249 118.298 120.500 0.079 0.000 2.062 204 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 204 R C 2.097 178.449 176.300 0.085 0.000 1.128 204 R CA 1.603 57.747 56.100 0.073 0.000 0.960 204 R CB -0.515 29.829 30.300 0.073 0.000 0.855 204 R HN 0.543 nan 8.270 nan 0.000 0.432 205 Y N 2.090 122.397 120.300 0.011 0.000 2.207 205 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 205 Y C 1.378 177.284 175.900 0.010 0.000 1.156 205 Y CA 1.833 59.939 58.100 0.009 0.000 1.182 205 Y CB -0.216 38.248 38.460 0.007 0.000 0.979 205 Y HN 0.174 nan 8.280 nan 0.000 0.521 206 N N -0.738 117.929 118.700 -0.056 0.000 2.521 206 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 206 N C 1.498 176.945 175.510 -0.106 0.000 1.146 206 N CA 0.972 53.950 53.050 -0.119 0.000 0.893 206 N CB 0.020 38.507 38.487 -0.001 0.000 0.975 206 N HN 0.258 nan 8.380 nan 0.000 0.451 207 S N -0.482 115.168 115.700 -0.083 0.000 2.556 207 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 207 S C 0.736 175.290 174.600 -0.076 0.000 0.970 207 S CA -0.476 57.693 58.200 -0.051 0.000 0.912 207 S CB 0.025 63.221 63.200 -0.006 0.000 0.790 207 S HN 0.206 nan 8.310 nan 0.000 0.504 208 C N 0.000 119.212 119.300 -0.147 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.934 59.018 -0.139 0.000 1.963 208 C CB 0.000 27.648 27.740 -0.154 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568