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 1xzz_1_A DATA FIRST_RESID 7 DATA SEQUENCE SFLHIGDICS LYAEGSTNGF ISTLGLVDDR CVVQPEAGDL NNPPKKFRDC DATA SEQUENCE LFKLCPMNRY SAQKQFWKAX XXXXXSTTDA VLLNKLHHAA DLEKKQNETE DATA SEQUENCE NRKLLGTVIQ YGNVIQLLHL KSNKYLTVNK RLPALLEKNA MRVTLDEAGN DATA SEQUENCE EGSWFYIQPF YKLRSIGDSV VIGDKVVLNP VNAGQPLHAS SHQLVDNPGC DATA SEQUENCE NEVNSVNCNT SWKIVLFLEH HH 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.317 174.600 -0.472 0.000 1.055 7 S CA 0.000 57.988 58.200 -0.353 0.000 1.107 7 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 8 F N 1.464 121.434 119.950 0.034 0.000 2.450 8 F HA 0.715 5.242 4.527 -0.000 0.000 0.328 8 F C 0.190 175.827 175.800 -0.272 0.000 1.068 8 F CA -1.244 56.682 58.000 -0.124 0.000 1.007 8 F CB 0.709 39.590 39.000 -0.199 0.000 1.251 8 F HN 0.389 nan 8.300 nan 0.000 0.492 9 L N 2.514 123.694 121.223 -0.072 0.000 2.312 9 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 9 L C -0.611 176.076 176.870 -0.306 0.000 1.070 9 L CA 0.018 54.798 54.840 -0.099 0.000 0.805 9 L CB 0.198 42.244 42.059 -0.022 0.000 1.174 9 L HN 0.478 nan 8.230 nan 0.000 0.434 10 H N 4.663 123.789 119.070 0.094 0.000 2.797 10 H HA 0.396 4.952 4.556 -0.000 0.000 0.372 10 H C -0.520 174.813 175.328 0.008 0.000 1.168 10 H CA -1.105 54.956 56.048 0.022 0.000 1.163 10 H CB 1.835 31.579 29.762 -0.030 0.000 1.778 10 H HN 0.397 nan 8.280 nan 0.000 0.551 11 I N 1.392 122.015 120.570 0.089 0.000 2.618 11 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 11 I C 1.509 177.664 176.117 0.064 0.000 1.146 11 I CA 1.408 62.743 61.300 0.060 0.000 1.425 11 I CB 0.237 38.250 38.000 0.022 0.000 1.383 11 I HN 1.110 nan 8.210 nan 0.000 0.562 12 G N 5.401 114.269 108.800 0.114 0.000 2.232 12 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 12 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 12 G C 0.189 175.208 174.900 0.198 0.000 0.996 12 G CA -0.338 44.851 45.100 0.150 0.000 0.626 12 G HN 0.519 nan 8.290 nan 0.000 0.509 13 D N 0.431 120.962 120.400 0.219 0.000 2.382 13 D HA 0.497 5.137 4.640 -0.000 0.000 0.240 13 D C 0.724 177.134 176.300 0.185 0.000 1.146 13 D CA 0.320 54.455 54.000 0.224 0.000 0.897 13 D CB 0.869 41.825 40.800 0.259 0.000 1.197 13 D HN 0.342 nan 8.370 nan 0.000 0.432 14 I N 1.758 122.439 120.570 0.184 0.000 2.362 14 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 14 I C -0.322 175.943 176.117 0.247 0.000 0.994 14 I CA -0.386 61.025 61.300 0.184 0.000 1.158 14 I CB 1.016 39.108 38.000 0.155 0.000 1.315 14 I HN 0.227 nan 8.210 nan 0.000 0.451 15 C N 2.811 122.257 119.300 0.244 0.000 3.213 15 C HA 0.772 5.232 4.460 -0.000 0.000 0.319 15 C C 0.126 175.285 174.990 0.282 0.000 1.386 15 C CA -0.670 58.523 59.018 0.291 0.000 1.494 15 C CB 2.010 29.900 27.740 0.251 0.000 1.905 15 C HN 0.778 nan 8.230 nan 0.000 0.456 16 S N -0.010 115.891 115.700 0.334 0.000 2.607 16 S HA 0.870 5.340 4.470 -0.000 0.000 0.303 16 S C -1.355 173.500 174.600 0.425 0.000 1.086 16 S CA -0.611 57.790 58.200 0.334 0.000 0.995 16 S CB 0.805 64.156 63.200 0.252 0.000 1.084 16 S HN 0.599 nan 8.310 nan 0.000 0.507 17 L N 2.339 123.813 121.223 0.420 0.000 2.342 17 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 17 L C -1.472 175.681 176.870 0.472 0.000 0.997 17 L CA -0.706 54.335 54.840 0.334 0.000 0.838 17 L CB 1.113 43.155 42.059 -0.028 0.000 1.224 17 L HN 0.782 nan 8.230 nan 0.000 0.416 18 Y N 3.352 123.750 120.300 0.162 0.000 2.404 18 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 18 Y C 0.357 176.126 175.900 -0.217 0.000 0.970 18 Y CA -0.811 57.146 58.100 -0.238 0.000 1.180 18 Y CB 1.226 39.366 38.460 -0.533 0.000 1.138 18 Y HN 0.627 nan 8.280 nan 0.000 0.510 19 A N 5.432 127.782 122.820 -0.784 0.000 2.401 19 A HA 0.414 4.734 4.320 -0.000 0.000 0.259 19 A C -0.482 176.484 177.584 -1.032 0.000 1.103 19 A CA -0.459 50.876 52.037 -1.170 0.000 0.789 19 A CB 0.180 18.401 19.000 -1.298 0.000 1.035 19 A HN 0.850 nan 8.150 nan 0.000 0.491 20 E N 1.174 120.887 120.200 -0.811 0.000 2.235 20 E HA 0.533 4.883 4.350 -0.000 0.000 0.252 20 E C 0.262 176.583 176.600 -0.466 0.000 0.886 20 E CA -0.163 55.921 56.400 -0.527 0.000 0.767 20 E CB 1.751 31.252 29.700 -0.332 0.000 1.205 20 E HN 0.948 nan 8.360 nan 0.000 0.421 21 G N 0.403 108.991 108.800 -0.354 0.000 2.726 21 G HA2 0.040 4.000 3.960 -0.000 0.000 0.198 21 G HA3 0.040 4.000 3.960 -0.000 0.000 0.198 21 G C 0.623 175.432 174.900 -0.152 0.000 1.195 21 G CA 0.030 44.988 45.100 -0.238 0.000 0.951 21 G HN 0.378 nan 8.290 nan 0.000 0.532 22 S N -1.039 114.600 115.700 -0.102 0.000 2.423 22 S HA 0.134 4.604 4.470 -0.000 0.000 0.231 22 S C 0.820 175.360 174.600 -0.099 0.000 1.014 22 S CA 1.654 59.814 58.200 -0.067 0.000 0.965 22 S CB -0.122 63.064 63.200 -0.024 0.000 0.785 22 S HN 0.556 nan 8.310 nan 0.000 0.495 23 T N 3.066 117.527 114.554 -0.155 0.000 2.848 23 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 23 T C -1.045 173.497 174.700 -0.263 0.000 0.995 23 T CA -0.816 61.184 62.100 -0.166 0.000 0.970 23 T CB 1.348 70.127 68.868 -0.149 0.000 0.976 23 T HN 0.213 nan 8.240 nan 0.000 0.441 24 N N 1.391 119.938 118.700 -0.255 0.000 2.417 24 N HA 0.823 5.563 4.740 -0.000 0.000 0.300 24 N C 0.088 175.336 175.510 -0.436 0.000 1.102 24 N CA -0.372 52.416 53.050 -0.436 0.000 0.886 24 N CB 2.098 40.408 38.487 -0.296 0.000 1.203 24 N HN 1.021 nan 8.380 nan 0.000 0.496 25 G N -0.017 108.283 108.800 -0.833 0.000 2.350 25 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 25 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 25 G C -1.768 172.922 174.900 -0.349 0.000 1.421 25 G CA -0.962 43.897 45.100 -0.401 0.000 0.934 25 G HN 0.238 nan 8.290 nan 0.000 0.632 26 F N 0.252 120.309 119.950 0.178 0.000 2.389 26 F HA 0.563 5.090 4.527 -0.000 0.000 0.337 26 F C 1.435 177.336 175.800 0.168 0.000 1.112 26 F CA -0.488 57.656 58.000 0.239 0.000 1.192 26 F CB 1.048 40.206 39.000 0.263 0.000 1.185 26 F HN 0.254 nan 8.300 nan 0.000 0.552 27 I N 2.539 123.341 120.570 0.387 0.000 2.588 27 I HA 0.164 4.334 4.170 -0.000 0.000 0.283 27 I C 0.291 176.570 176.117 0.269 0.000 1.119 27 I CA 0.375 61.827 61.300 0.254 0.000 1.419 27 I CB 0.377 38.416 38.000 0.066 0.000 1.394 27 I HN 0.742 nan 8.210 nan 0.000 0.562 28 S N 3.277 119.071 115.700 0.157 0.000 2.776 28 S HA 0.784 5.253 4.470 -0.000 0.000 0.292 28 S C -0.429 174.155 174.600 -0.026 0.000 1.187 28 S CA -0.625 57.621 58.200 0.077 0.000 0.834 28 S CB 2.035 65.274 63.200 0.066 0.000 1.199 28 S HN 0.668 nan 8.310 nan 0.000 0.514 29 T N -1.715 112.789 114.554 -0.083 0.000 2.773 29 T HA 0.702 5.052 4.350 -0.000 0.000 0.278 29 T C -0.492 174.177 174.700 -0.053 0.000 1.011 29 T CA -1.036 60.989 62.100 -0.125 0.000 1.014 29 T CB 0.781 69.478 68.868 -0.285 0.000 1.293 29 T HN 0.601 nan 8.240 nan 0.000 0.554 30 L N 1.100 122.293 121.223 -0.050 0.000 3.096 30 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 30 L C 0.868 177.724 176.870 -0.022 0.000 1.311 30 L CA -0.388 54.437 54.840 -0.025 0.000 0.943 30 L CB -0.104 41.944 42.059 -0.019 0.000 1.348 30 L HN 1.313 nan 8.230 nan 0.000 0.562 31 G N -0.421 108.367 108.800 -0.019 0.000 2.541 31 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G C -0.040 174.852 174.900 -0.013 0.000 1.286 31 G CA -0.838 44.254 45.100 -0.014 0.000 0.894 31 G HN 0.074 nan 8.290 nan 0.000 0.575 32 L N 0.067 121.284 121.223 -0.011 0.000 2.478 32 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 32 L C 2.407 179.267 176.870 -0.016 0.000 1.140 32 L CA 0.776 55.610 54.840 -0.011 0.000 0.842 32 L CB -0.262 41.789 42.059 -0.013 0.000 0.953 32 L HN 0.416 nan 8.230 nan 0.000 0.452 33 V N -2.599 117.304 119.914 -0.019 0.000 2.908 33 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 33 V C 0.674 176.753 176.094 -0.026 0.000 1.117 33 V CA 0.110 62.397 62.300 -0.022 0.000 1.133 33 V CB 0.109 31.920 31.823 -0.019 0.000 0.857 33 V HN 0.203 nan 8.190 nan 0.000 0.478 34 D N 2.270 122.654 120.400 -0.026 0.000 2.401 34 D HA 0.003 4.643 4.640 -0.000 0.000 0.254 34 D C 0.340 176.617 176.300 -0.038 0.000 1.192 34 D CA 0.022 54.005 54.000 -0.029 0.000 0.885 34 D CB 1.377 42.162 40.800 -0.025 0.000 1.147 34 D HN 0.500 nan 8.370 nan 0.000 0.478 35 D N 2.373 122.751 120.400 -0.037 0.000 2.325 35 D HA -0.016 4.624 4.640 -0.000 0.000 0.225 35 D C 0.236 176.511 176.300 -0.041 0.000 1.096 35 D CA -0.191 53.784 54.000 -0.041 0.000 0.844 35 D CB -0.112 40.666 40.800 -0.037 0.000 0.925 35 D HN 0.160 nan 8.370 nan 0.000 0.513 36 R N -0.344 120.133 120.500 -0.038 0.000 2.441 36 R HA 0.462 4.802 4.340 -0.000 0.000 0.284 36 R C -0.589 175.687 176.300 -0.040 0.000 1.070 36 R CA -0.469 55.613 56.100 -0.030 0.000 1.047 36 R CB 1.181 31.469 30.300 -0.020 0.000 1.016 36 R HN 0.127 nan 8.270 nan 0.000 0.477 37 C N 3.437 122.722 119.300 -0.025 0.000 2.382 37 C HA 0.699 5.159 4.460 -0.000 0.000 0.327 37 C C 0.148 175.140 174.990 0.004 0.000 1.250 37 C CA -0.589 58.415 59.018 -0.023 0.000 1.707 37 C CB 0.868 28.597 27.740 -0.019 0.000 2.272 37 C HN 0.696 nan 8.230 nan 0.000 0.506 38 V N 1.382 121.306 119.914 0.018 0.000 3.165 38 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 38 V C -1.207 174.927 176.094 0.066 0.000 1.267 38 V CA -0.617 61.704 62.300 0.035 0.000 1.067 38 V CB 1.704 33.542 31.823 0.025 0.000 1.082 38 V HN 0.515 nan 8.190 nan 0.000 0.451 39 V N 0.937 120.883 119.914 0.055 0.000 2.638 39 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 39 V C -0.752 175.368 176.094 0.043 0.000 1.052 39 V CA -0.272 62.066 62.300 0.062 0.000 0.885 39 V CB 1.747 33.575 31.823 0.008 0.000 0.999 39 V HN 0.991 nan 8.190 nan 0.000 0.424 40 Q N 6.199 126.046 119.800 0.077 0.000 2.462 40 Q HA 0.288 4.628 4.340 -0.000 0.000 0.247 40 Q C -1.645 174.404 176.000 0.082 0.000 1.044 40 Q CA -1.788 54.058 55.803 0.070 0.000 0.803 40 Q CB 2.128 30.917 28.738 0.086 0.000 1.190 40 Q HN 0.516 nan 8.270 nan 0.000 0.507 41 P HA -0.221 nan 4.420 nan 0.000 0.215 41 P C 0.277 177.622 177.300 0.076 0.000 1.153 41 P CA 1.458 64.579 63.100 0.036 0.000 0.853 41 P CB 0.466 32.161 31.700 -0.008 0.000 0.788 42 E N -0.294 119.945 120.200 0.066 0.000 2.358 42 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 42 E C 2.189 178.845 176.600 0.092 0.000 1.010 42 E CA 0.543 56.985 56.400 0.069 0.000 0.856 42 E CB -0.350 29.378 29.700 0.047 0.000 0.795 42 E HN 0.197 nan 8.360 nan 0.000 0.504 43 A N 1.432 124.319 122.820 0.112 0.000 2.019 43 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 43 A C 1.205 178.892 177.584 0.171 0.000 1.164 43 A CA 1.411 53.525 52.037 0.129 0.000 0.644 43 A CB -0.095 18.989 19.000 0.140 0.000 0.805 43 A HN 0.317 nan 8.150 nan 0.000 0.449 44 G N -1.633 107.303 108.800 0.226 0.000 2.328 44 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 44 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 44 G C -1.650 173.489 174.900 0.399 0.000 1.435 44 G CA -0.077 45.188 45.100 0.276 0.000 0.865 44 G HN 0.560 nan 8.290 nan 0.000 0.601 45 D N -1.440 119.167 120.400 0.345 0.000 2.837 45 D HA 0.523 5.163 4.640 -0.000 0.000 0.294 45 D C 1.573 177.901 176.300 0.047 0.000 1.158 45 D CA -0.807 53.342 54.000 0.247 0.000 1.073 45 D CB 0.303 41.197 40.800 0.156 0.000 1.419 45 D HN 0.356 nan 8.370 nan 0.000 0.584 46 L N -0.547 120.406 121.223 -0.450 0.000 2.046 46 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 46 L C 1.556 178.385 176.870 -0.068 0.000 1.077 46 L CA 1.258 55.907 54.840 -0.318 0.000 0.747 46 L CB -0.549 41.236 42.059 -0.457 0.000 0.896 46 L HN 0.383 nan 8.230 nan 0.000 0.432 47 N N -0.358 118.312 118.700 -0.051 0.000 2.415 47 N HA -0.019 4.721 4.740 -0.000 0.000 0.176 47 N C 0.172 175.683 175.510 0.002 0.000 1.042 47 N CA 0.593 53.632 53.050 -0.019 0.000 0.902 47 N CB 0.105 38.584 38.487 -0.015 0.000 0.986 47 N HN 0.376 nan 8.380 nan 0.000 0.447 48 N N 1.578 120.299 118.700 0.035 0.000 2.791 48 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 48 N C -2.819 172.751 175.510 0.100 0.000 1.580 48 N CA -0.843 52.236 53.050 0.049 0.000 0.809 48 N CB 2.029 40.549 38.487 0.055 0.000 1.178 48 N HN 0.118 nan 8.380 nan 0.000 0.499 49 P HA 0.084 nan 4.420 nan 0.000 0.266 49 P C -2.312 175.031 177.300 0.073 0.000 1.195 49 P CA -0.523 62.605 63.100 0.047 0.000 0.768 49 P CB 0.033 31.524 31.700 -0.348 0.000 0.838 50 P HA -0.004 nan 4.420 nan 0.000 0.269 50 P C 0.931 178.300 177.300 0.116 0.000 1.217 50 P CA -0.031 63.167 63.100 0.164 0.000 0.783 50 P CB 1.025 32.846 31.700 0.202 0.000 0.898 51 K N 2.045 122.493 120.400 0.081 0.000 2.026 51 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 51 K C 1.027 177.663 176.600 0.059 0.000 1.048 51 K CA 1.358 57.678 56.287 0.054 0.000 0.929 51 K CB -0.181 32.342 32.500 0.038 0.000 0.713 51 K HN 0.451 nan 8.250 nan 0.000 0.439 52 K N 0.286 120.718 120.400 0.053 0.000 2.502 52 K HA 0.048 4.368 4.320 -0.000 0.000 0.244 52 K C 0.327 176.929 176.600 0.003 0.000 1.249 52 K CA -0.175 56.125 56.287 0.022 0.000 1.193 52 K CB -0.320 32.182 32.500 0.002 0.000 1.674 52 K HN 0.021 nan 8.250 nan 0.000 0.302 53 F N 1.490 121.343 119.950 -0.161 0.000 2.502 53 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 53 F C 2.374 177.988 175.800 -0.310 0.000 1.111 53 F CA 0.604 58.438 58.000 -0.277 0.000 1.445 53 F CB 0.174 38.963 39.000 -0.351 0.000 1.081 53 F HN 0.404 nan 8.300 nan 0.000 0.558 54 R N 0.304 120.702 120.500 -0.169 0.000 2.127 54 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 54 R C 1.564 177.676 176.300 -0.314 0.000 1.134 54 R CA 1.981 57.942 56.100 -0.232 0.000 0.975 54 R CB -0.538 29.680 30.300 -0.138 0.000 0.865 54 R HN 0.205 nan 8.270 nan 0.000 0.447 55 D N -0.974 119.279 120.400 -0.245 0.000 2.363 55 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 55 D C 0.445 176.659 176.300 -0.143 0.000 0.994 55 D CA 0.428 54.335 54.000 -0.154 0.000 0.890 55 D CB 0.107 40.877 40.800 -0.051 0.000 0.906 55 D HN 0.279 nan 8.370 nan 0.000 0.530 56 C N 0.159 119.210 119.300 -0.416 0.000 2.974 56 C HA 0.350 4.810 4.460 -0.000 0.000 0.282 56 C C 0.566 175.331 174.990 -0.375 0.000 1.292 56 C CA -0.674 58.108 59.018 -0.394 0.000 1.710 56 C CB -1.214 26.012 27.740 -0.856 0.000 2.036 56 C HN 0.192 nan 8.230 nan 0.000 0.629 57 L N 1.039 121.955 121.223 -0.511 0.000 2.305 57 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 57 L C -0.620 175.957 176.870 -0.488 0.000 1.085 57 L CA 0.243 54.848 54.840 -0.392 0.000 0.813 57 L CB 0.445 42.267 42.059 -0.394 0.000 1.157 57 L HN 0.098 nan 8.230 nan 0.000 0.436 58 F N 1.756 121.658 119.950 -0.080 0.000 2.563 58 F HA 0.496 5.023 4.527 -0.000 0.000 0.316 58 F C 0.060 175.864 175.800 0.008 0.000 1.076 58 F CA -0.853 57.132 58.000 -0.026 0.000 0.921 58 F CB 2.096 41.097 39.000 0.002 0.000 1.209 58 F HN 0.285 nan 8.300 nan 0.000 0.462 59 K N 2.540 123.048 120.400 0.180 0.000 2.182 59 K HA 0.527 4.847 4.320 -0.000 0.000 0.262 59 K C -1.372 175.346 176.600 0.196 0.000 0.957 59 K CA -0.579 55.800 56.287 0.154 0.000 0.842 59 K CB 0.908 33.464 32.500 0.094 0.000 1.099 59 K HN 0.508 nan 8.250 nan 0.000 0.438 60 L N 4.888 126.214 121.223 0.171 0.000 2.313 60 L HA 0.248 4.588 4.340 -0.000 0.000 0.282 60 L C -0.488 176.474 176.870 0.155 0.000 1.092 60 L CA -0.187 54.745 54.840 0.154 0.000 0.831 60 L CB 0.208 42.339 42.059 0.121 0.000 1.159 60 L HN 0.829 nan 8.230 nan 0.000 0.442 61 C N 4.799 124.207 119.300 0.180 0.000 2.719 61 C HA 0.629 5.089 4.460 -0.000 0.000 0.327 61 C C -1.970 173.096 174.990 0.127 0.000 1.238 61 C CA -1.277 57.848 59.018 0.177 0.000 1.727 61 C CB 2.343 30.256 27.740 0.288 0.000 2.256 61 C HN 0.573 nan 8.230 nan 0.000 0.489 62 P HA 0.212 nan 4.420 nan 0.000 0.289 62 P C -0.733 176.575 177.300 0.014 0.000 1.299 62 P CA -0.591 62.525 63.100 0.027 0.000 0.766 62 P CB 0.345 32.047 31.700 0.003 0.000 1.226 63 M N 1.694 121.249 119.600 -0.075 0.000 2.143 63 M HA 0.169 4.649 4.480 -0.000 0.000 0.348 63 M C -0.518 175.731 176.300 -0.085 0.000 1.375 63 M CA -0.156 55.047 55.300 -0.163 0.000 1.124 63 M CB -0.252 32.068 32.600 -0.467 0.000 1.669 63 M HN 0.159 nan 8.290 nan 0.000 0.469 64 N N 4.441 123.181 118.700 0.067 0.000 2.525 64 N HA 0.260 5.000 4.740 -0.000 0.000 0.271 64 N C -0.799 174.631 175.510 -0.134 0.000 1.194 64 N CA -0.089 52.872 53.050 -0.148 0.000 0.964 64 N CB 0.796 38.995 38.487 -0.479 0.000 1.126 64 N HN 0.636 nan 8.380 nan 0.000 0.452 65 R N 1.184 121.544 120.500 -0.233 0.000 2.490 65 R HA 0.159 4.499 4.340 -0.000 0.000 0.280 65 R C -0.012 176.086 176.300 -0.337 0.000 1.077 65 R CA 0.176 56.212 56.100 -0.107 0.000 1.065 65 R CB 0.575 30.811 30.300 -0.107 0.000 1.003 65 R HN 0.687 nan 8.270 nan 0.000 0.470 66 Y N -0.610 119.744 120.300 0.089 0.000 2.610 66 Y HA 0.096 4.646 4.550 0.000 0.000 0.254 66 Y C 1.707 177.497 175.900 -0.185 0.000 1.110 66 Y CA -0.164 57.874 58.100 -0.104 0.000 1.238 66 Y CB 1.034 39.399 38.460 -0.158 0.000 1.322 66 Y HN 0.613 nan 8.280 nan 0.000 0.547 67 S N 0.799 116.520 115.700 0.035 0.000 2.359 67 S HA -0.306 4.164 4.470 -0.000 0.000 0.223 67 S C 2.321 176.867 174.600 -0.090 0.000 1.039 67 S CA 1.809 60.001 58.200 -0.014 0.000 1.042 67 S CB -0.459 62.750 63.200 0.016 0.000 0.915 67 S HN 0.548 nan 8.310 nan 0.000 0.439 68 A N 0.883 123.634 122.820 -0.115 0.000 1.930 68 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 68 A C 2.088 179.533 177.584 -0.231 0.000 1.175 68 A CA 1.391 53.346 52.037 -0.137 0.000 0.627 68 A CB -0.592 18.327 19.000 -0.134 0.000 0.815 68 A HN 0.569 nan 8.150 nan 0.000 0.443 69 Q N -0.754 118.818 119.800 -0.381 0.000 2.084 69 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 69 Q C 2.176 177.486 176.000 -1.149 0.000 0.978 69 Q CA 1.735 57.062 55.803 -0.794 0.000 0.844 69 Q CB -0.179 28.006 28.738 -0.922 0.000 0.898 69 Q HN 0.521 nan 8.270 nan 0.000 0.426 70 K N 1.177 121.122 120.400 -0.758 0.000 2.057 70 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 70 K C 1.921 178.451 176.600 -0.116 0.000 1.049 70 K CA 1.541 57.630 56.287 -0.331 0.000 0.931 70 K CB -0.137 32.297 32.500 -0.110 0.000 0.714 70 K HN 0.138 nan 8.250 nan 0.000 0.440 71 Q N -1.269 118.467 119.800 -0.106 0.000 2.124 71 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 71 Q C 1.865 177.888 176.000 0.039 0.000 0.977 71 Q CA 1.643 57.437 55.803 -0.015 0.000 0.850 71 Q CB -0.193 28.542 28.738 -0.006 0.000 0.901 71 Q HN 0.400 nan 8.270 nan 0.000 0.429 72 F N -0.445 119.412 119.950 -0.155 0.000 2.128 72 F HA -0.186 4.341 4.527 0.000 0.000 0.295 72 F C 1.458 177.280 175.800 0.036 0.000 1.100 72 F CA 1.061 59.003 58.000 -0.098 0.000 1.260 72 F CB -0.438 38.443 39.000 -0.199 0.000 1.009 72 F HN 0.170 nan 8.300 nan 0.000 0.476 73 W N 1.301 122.468 121.300 -0.222 0.000 2.338 73 W HA -0.184 4.476 4.660 -0.000 0.000 0.304 73 W C 2.521 178.885 176.519 -0.259 0.000 1.212 73 W CA 1.473 58.627 57.345 -0.318 0.000 1.264 73 W CB -1.451 27.929 29.460 -0.133 0.000 1.142 73 W HN 0.112 nan 8.180 nan 0.000 0.512 74 K N 0.069 120.518 120.400 0.082 0.000 2.211 74 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 74 K C 0.983 177.567 176.600 -0.027 0.000 1.047 74 K CA 1.231 57.534 56.287 0.027 0.000 0.935 74 K CB -0.086 32.434 32.500 0.033 0.000 0.728 74 K HN -0.015 nan 8.250 nan 0.000 0.452 83 T N 0.000 114.558 114.554 0.006 0.000 2.906 83 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 83 T C -0.120 174.592 174.700 0.020 0.000 1.075 83 T CA 0.399 62.510 62.100 0.018 0.000 1.005 83 T CB 1.892 70.779 68.868 0.032 0.000 1.136 83 T HN 0.495 nan 8.240 nan 0.000 0.498 84 T N 1.077 115.644 114.554 0.023 0.000 2.978 84 T HA 0.201 4.551 4.350 -0.000 0.000 0.248 84 T C 0.197 174.914 174.700 0.029 0.000 1.018 84 T CA -0.137 61.977 62.100 0.022 0.000 1.026 84 T CB 0.031 68.909 68.868 0.016 0.000 1.032 84 T HN 0.606 nan 8.240 nan 0.000 0.485 85 D N 1.894 122.313 120.400 0.032 0.000 2.346 85 D HA 0.279 4.919 4.640 -0.000 0.000 0.260 85 D C 1.101 177.429 176.300 0.048 0.000 1.252 85 D CA -0.085 53.936 54.000 0.035 0.000 0.895 85 D CB 1.327 42.148 40.800 0.034 0.000 1.097 85 D HN 0.218 nan 8.370 nan 0.000 0.489 86 A N 3.783 126.630 122.820 0.045 0.000 1.968 86 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 86 A C 2.280 179.897 177.584 0.056 0.000 1.169 86 A CA 0.746 52.816 52.037 0.055 0.000 0.638 86 A CB -0.215 18.810 19.000 0.042 0.000 0.812 86 A HN 0.525 nan 8.150 nan 0.000 0.446 87 V N -0.121 119.817 119.914 0.041 0.000 2.343 87 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 87 V C 2.481 178.604 176.094 0.048 0.000 1.051 87 V CA 1.930 64.250 62.300 0.034 0.000 1.036 87 V CB -0.782 31.054 31.823 0.022 0.000 0.654 87 V HN 0.613 nan 8.190 nan 0.000 0.451 88 L N -0.024 121.232 121.223 0.056 0.000 2.027 88 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 88 L C 2.216 179.151 176.870 0.108 0.000 1.074 88 L CA 1.812 56.693 54.840 0.068 0.000 0.745 88 L CB -0.695 41.400 42.059 0.060 0.000 0.898 88 L HN 0.276 nan 8.230 nan 0.000 0.433 89 L N -0.267 121.034 121.223 0.130 0.000 2.127 89 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 89 L C 2.024 179.046 176.870 0.253 0.000 1.089 89 L CA 1.537 56.508 54.840 0.218 0.000 0.757 89 L CB -0.473 41.708 42.059 0.204 0.000 0.899 89 L HN 0.453 nan 8.230 nan 0.000 0.434 90 N N -0.097 118.695 118.700 0.153 0.000 2.354 90 N HA -0.126 4.614 4.740 -0.000 0.000 0.179 90 N C 1.606 177.172 175.510 0.093 0.000 1.021 90 N CA 0.933 54.047 53.050 0.106 0.000 0.887 90 N CB -0.003 38.505 38.487 0.035 0.000 0.974 90 N HN 0.452 nan 8.380 nan 0.000 0.437 91 K N 0.783 121.237 120.400 0.090 0.000 2.103 91 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 91 K C 2.032 178.694 176.600 0.103 0.000 1.052 91 K CA 0.585 56.925 56.287 0.089 0.000 0.945 91 K CB -0.024 32.515 32.500 0.065 0.000 0.722 91 K HN 0.109 nan 8.250 nan 0.000 0.443 92 L N 0.278 121.568 121.223 0.112 0.000 2.109 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 92 L C 2.684 179.508 176.870 -0.078 0.000 1.086 92 L CA 0.901 55.799 54.840 0.096 0.000 0.760 92 L CB -0.579 41.620 42.059 0.233 0.000 0.910 92 L HN 0.325 nan 8.230 nan 0.000 0.437 93 H N -0.365 118.536 119.070 -0.282 0.000 2.353 93 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 93 H C 2.274 177.359 175.328 -0.404 0.000 1.090 93 H CA 2.231 57.797 56.048 -0.803 0.000 1.327 93 H CB -0.011 29.446 29.762 -0.508 0.000 1.383 93 H HN 0.367 nan 8.280 nan 0.000 0.508 94 H N 0.433 119.481 119.070 -0.037 0.000 2.321 94 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 94 H C 2.225 177.512 175.328 -0.067 0.000 1.087 94 H CA 2.273 58.298 56.048 -0.038 0.000 1.319 94 H CB -0.465 29.272 29.762 -0.041 0.000 1.379 94 H HN 0.381 nan 8.280 nan 0.000 0.501 95 A N 0.748 123.488 122.820 -0.133 0.000 1.940 95 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 95 A C 2.612 180.067 177.584 -0.215 0.000 1.176 95 A CA 1.891 53.817 52.037 -0.184 0.000 0.631 95 A CB -1.329 17.624 19.000 -0.078 0.000 0.814 95 A HN 0.627 nan 8.150 nan 0.000 0.446 96 A N -0.241 122.432 122.820 -0.245 0.000 1.969 96 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 96 A C 1.740 179.190 177.584 -0.223 0.000 1.169 96 A CA 1.653 53.529 52.037 -0.268 0.000 0.635 96 A CB -0.421 18.345 19.000 -0.390 0.000 0.810 96 A HN 0.505 nan 8.150 nan 0.000 0.445 97 D N 0.083 120.356 120.400 -0.211 0.000 2.149 97 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 97 D C 1.944 178.150 176.300 -0.157 0.000 0.972 97 D CA 0.847 54.767 54.000 -0.133 0.000 0.835 97 D CB -0.222 40.545 40.800 -0.055 0.000 0.966 97 D HN 0.433 nan 8.370 nan 0.000 0.476 98 L N 0.835 121.909 121.223 -0.248 0.000 2.093 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 98 L C 2.514 179.295 176.870 -0.148 0.000 1.085 98 L CA 0.976 55.685 54.840 -0.218 0.000 0.755 98 L CB -0.254 41.632 42.059 -0.289 0.000 0.904 98 L HN 0.029 nan 8.230 nan 0.000 0.435 99 E N 0.595 120.703 120.200 -0.154 0.000 2.047 99 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 99 E C 2.123 178.651 176.600 -0.119 0.000 0.987 99 E CA 1.061 57.381 56.400 -0.134 0.000 0.799 99 E CB 0.173 29.782 29.700 -0.151 0.000 0.752 99 E HN 0.359 nan 8.360 nan 0.000 0.449 100 K N 0.342 120.678 120.400 -0.107 0.000 2.097 100 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 100 K C 2.198 178.769 176.600 -0.047 0.000 1.049 100 K CA 1.271 57.518 56.287 -0.067 0.000 0.933 100 K CB -0.066 32.419 32.500 -0.025 0.000 0.717 100 K HN -0.091 nan 8.250 nan 0.000 0.442 101 K N 1.787 122.155 120.400 -0.054 0.000 2.097 101 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 101 K C 2.059 178.634 176.600 -0.041 0.000 1.050 101 K CA 1.419 57.682 56.287 -0.039 0.000 0.938 101 K CB -0.075 32.398 32.500 -0.045 0.000 0.718 101 K HN 0.116 nan 8.250 nan 0.000 0.442 102 Q N -0.066 119.699 119.800 -0.058 0.000 2.119 102 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 102 Q C 1.392 177.362 176.000 -0.051 0.000 0.972 102 Q CA 1.541 57.312 55.803 -0.055 0.000 0.847 102 Q CB -0.074 28.624 28.738 -0.066 0.000 0.903 102 Q HN 0.319 nan 8.270 nan 0.000 0.433 103 N N 0.793 119.456 118.700 -0.062 0.000 2.084 103 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 103 N C 1.541 177.038 175.510 -0.021 0.000 1.030 103 N CA 1.521 54.536 53.050 -0.058 0.000 0.849 103 N CB -0.302 38.134 38.487 -0.085 0.000 1.012 103 N HN 0.448 nan 8.380 nan 0.000 0.423 104 E N 0.288 120.483 120.200 -0.009 0.000 2.058 104 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 104 E C 1.349 177.952 176.600 0.006 0.000 0.997 104 E CA 1.632 58.039 56.400 0.011 0.000 0.801 104 E CB 0.014 29.721 29.700 0.013 0.000 0.746 104 E HN 0.219 nan 8.360 nan 0.000 0.450 105 T N 1.143 115.694 114.554 -0.006 0.000 2.674 105 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 105 T C 1.633 176.328 174.700 -0.007 0.000 1.039 105 T CA 1.348 63.445 62.100 -0.006 0.000 1.150 105 T CB -0.208 68.652 68.868 -0.013 0.000 0.864 105 T HN 0.177 nan 8.240 nan 0.000 0.427 106 E N 1.425 121.615 120.200 -0.016 0.000 2.106 106 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 106 E C 2.203 178.796 176.600 -0.011 0.000 0.984 106 E CA 0.767 57.156 56.400 -0.019 0.000 0.806 106 E CB -0.484 29.196 29.700 -0.033 0.000 0.750 106 E HN 0.389 nan 8.360 nan 0.000 0.458 107 N N 0.897 119.595 118.700 -0.003 0.000 2.223 107 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 107 N C 1.762 177.284 175.510 0.019 0.000 1.016 107 N CA 0.667 53.724 53.050 0.013 0.000 0.863 107 N CB -0.291 38.215 38.487 0.033 0.000 0.983 107 N HN 0.182 nan 8.380 nan 0.000 0.429 108 R N 1.339 121.850 120.500 0.018 0.000 2.092 108 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 108 R C 1.520 177.828 176.300 0.013 0.000 1.119 108 R CA 1.191 57.304 56.100 0.022 0.000 0.970 108 R CB 0.110 30.423 30.300 0.021 0.000 0.864 108 R HN 0.116 nan 8.270 nan 0.000 0.440 109 K N 0.176 120.579 120.400 0.004 0.000 2.211 109 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 109 K C 1.780 178.375 176.600 -0.008 0.000 1.050 109 K CA 0.965 57.250 56.287 -0.002 0.000 0.945 109 K CB 0.041 32.537 32.500 -0.008 0.000 0.732 109 K HN 0.231 nan 8.250 nan 0.000 0.451 110 L N 1.034 122.252 121.223 -0.008 0.000 2.554 110 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 110 L C 0.368 177.221 176.870 -0.029 0.000 1.137 110 L CA -0.205 54.626 54.840 -0.016 0.000 0.863 110 L CB -0.141 41.911 42.059 -0.012 0.000 0.985 110 L HN 0.120 nan 8.230 nan 0.000 0.451 111 L N 0.726 121.935 121.223 -0.022 0.000 2.540 111 L HA 0.041 4.381 4.340 -0.000 0.000 0.276 111 L C 1.407 178.164 176.870 -0.188 0.000 1.212 111 L CA 0.834 55.643 54.840 -0.052 0.000 0.893 111 L CB 0.147 42.223 42.059 0.027 0.000 1.138 111 L HN 0.373 nan 8.230 nan 0.000 0.491 112 G N 1.383 109.892 108.800 -0.486 0.000 2.179 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 112 G C 0.312 175.061 174.900 -0.251 0.000 0.977 112 G CA 0.282 44.837 45.100 -0.908 0.000 0.641 112 G HN 0.730 nan 8.290 nan 0.000 0.533 113 T N -1.178 113.325 114.554 -0.085 0.000 2.897 113 T HA 0.627 4.977 4.350 -0.000 0.000 0.294 113 T C 0.528 175.272 174.700 0.073 0.000 1.004 113 T CA -0.321 61.786 62.100 0.011 0.000 1.106 113 T CB 2.536 71.394 68.868 -0.017 0.000 0.949 113 T HN 0.737 nan 8.240 nan 0.000 0.520 114 V N 3.633 123.578 119.914 0.053 0.000 2.637 114 V HA 0.192 4.312 4.120 -0.000 0.000 0.296 114 V C 0.744 176.774 176.094 -0.106 0.000 1.046 114 V CA -0.471 61.773 62.300 -0.093 0.000 1.066 114 V CB 0.232 31.940 31.823 -0.192 0.000 0.968 114 V HN 0.786 nan 8.190 nan 0.000 0.483 115 I N 4.843 125.335 120.570 -0.130 0.000 2.395 115 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 115 I C 0.358 176.385 176.117 -0.150 0.000 1.023 115 I CA 0.052 61.287 61.300 -0.108 0.000 1.350 115 I CB 0.807 38.748 38.000 -0.097 0.000 1.409 115 I HN 0.655 nan 8.210 nan 0.000 0.507 116 Q N 4.553 124.289 119.800 -0.107 0.000 2.266 116 Q HA 0.392 4.732 4.340 -0.000 0.000 0.261 116 Q C -1.259 174.706 176.000 -0.058 0.000 0.985 116 Q CA -0.851 54.901 55.803 -0.085 0.000 0.873 116 Q CB 1.982 30.705 28.738 -0.025 0.000 1.306 116 Q HN 0.409 nan 8.270 nan 0.000 0.447 117 Y N 0.147 120.469 120.300 0.037 0.000 2.620 117 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 117 Y C 1.481 177.405 175.900 0.041 0.000 1.186 117 Y CA 1.857 59.988 58.100 0.053 0.000 1.467 117 Y CB 0.659 39.151 38.460 0.053 0.000 1.262 117 Y HN 0.979 nan 8.280 nan 0.000 0.550 118 G N 2.045 110.983 108.800 0.230 0.000 2.238 118 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 118 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 118 G C 0.064 175.076 174.900 0.185 0.000 0.996 118 G CA -0.240 44.942 45.100 0.136 0.000 0.632 118 G HN 0.639 nan 8.290 nan 0.000 0.503 119 N N -0.060 118.728 118.700 0.146 0.000 2.415 119 N HA 0.397 5.137 4.740 -0.000 0.000 0.248 119 N C -0.067 175.538 175.510 0.158 0.000 1.271 119 N CA 0.085 53.202 53.050 0.112 0.000 0.913 119 N CB 1.331 39.839 38.487 0.036 0.000 1.129 119 N HN 0.064 nan 8.380 nan 0.000 0.444 120 V N 3.713 123.660 119.914 0.056 0.000 2.439 120 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 120 V C 0.437 176.517 176.094 -0.023 0.000 1.039 120 V CA -0.354 61.917 62.300 -0.048 0.000 0.913 120 V CB 0.827 32.478 31.823 -0.287 0.000 0.983 120 V HN 0.461 nan 8.190 nan 0.000 0.460 121 I N 2.502 123.110 120.570 0.063 0.000 3.145 121 I HA 0.685 4.855 4.170 -0.000 0.000 0.313 121 I C -0.926 175.322 176.117 0.219 0.000 1.122 121 I CA -1.128 60.237 61.300 0.108 0.000 0.987 121 I CB 2.238 40.300 38.000 0.104 0.000 1.236 121 I HN 0.558 nan 8.210 nan 0.000 0.453 122 Q N 1.564 121.504 119.800 0.234 0.000 2.399 122 Q HA 0.725 5.065 4.340 -0.000 0.000 0.276 122 Q C -1.531 174.674 176.000 0.341 0.000 1.098 122 Q CA -0.950 55.050 55.803 0.328 0.000 0.827 122 Q CB 3.425 32.292 28.738 0.215 0.000 1.386 122 Q HN 0.551 nan 8.270 nan 0.000 0.443 123 L N 2.532 123.994 121.223 0.399 0.000 2.316 123 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 123 L C -1.096 176.084 176.870 0.517 0.000 1.006 123 L CA -0.690 54.357 54.840 0.344 0.000 0.836 123 L CB 1.264 43.343 42.059 0.033 0.000 1.221 123 L HN 0.332 nan 8.230 nan 0.000 0.418 124 L N 3.722 125.179 121.223 0.389 0.000 2.255 124 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 124 L C -0.029 176.843 176.870 0.003 0.000 1.046 124 L CA -0.171 54.716 54.840 0.078 0.000 0.816 124 L CB 0.482 42.481 42.059 -0.099 0.000 1.197 124 L HN 0.424 nan 8.230 nan 0.000 0.427 125 H N 4.247 123.181 119.070 -0.227 0.000 3.017 125 H HA 0.169 4.725 4.556 -0.000 0.000 0.276 125 H C 0.691 175.763 175.328 -0.426 0.000 1.062 125 H CA 0.282 55.925 56.048 -0.677 0.000 1.486 125 H CB 0.612 30.060 29.762 -0.523 0.000 1.507 125 H HN 0.802 nan 8.280 nan 0.000 0.508 126 L N 3.979 124.766 121.223 -0.727 0.000 2.046 126 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 126 L C 2.634 179.218 176.870 -0.476 0.000 1.077 126 L CA 1.529 56.078 54.840 -0.485 0.000 0.747 126 L CB -0.295 41.546 42.059 -0.364 0.000 0.896 126 L HN 0.616 nan 8.230 nan 0.000 0.432 127 K N 0.167 120.146 120.400 -0.701 0.000 2.026 127 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 127 K C 2.198 178.660 176.600 -0.230 0.000 1.048 127 K CA 1.908 57.947 56.287 -0.413 0.000 0.929 127 K CB -0.014 32.258 32.500 -0.380 0.000 0.713 127 K HN 0.362 nan 8.250 nan 0.000 0.439 128 S N -0.414 115.192 115.700 -0.157 0.000 2.524 128 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 128 S C 0.510 175.076 174.600 -0.057 0.000 0.987 128 S CA 0.329 58.527 58.200 -0.003 0.000 0.909 128 S CB -0.240 63.051 63.200 0.153 0.000 0.781 128 S HN 0.530 nan 8.310 nan 0.000 0.521 129 N N 0.915 119.534 118.700 -0.134 0.000 2.758 129 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 129 N C -1.211 174.198 175.510 -0.168 0.000 1.076 129 N CA 0.560 53.515 53.050 -0.159 0.000 0.696 129 N CB -0.781 37.639 38.487 -0.111 0.000 0.979 129 N HN 0.604 nan 8.380 nan 0.000 0.550 130 K N 0.642 120.955 120.400 -0.144 0.000 2.435 130 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 130 K C -1.147 175.388 176.600 -0.108 0.000 0.954 130 K CA -0.578 55.640 56.287 -0.116 0.000 0.820 130 K CB 1.152 33.648 32.500 -0.007 0.000 1.292 130 K HN 0.050 nan 8.250 nan 0.000 0.436 131 Y N 0.990 121.364 120.300 0.124 0.000 2.310 131 Y HA 0.210 4.760 4.550 -0.000 0.000 0.326 131 Y C 0.259 176.255 175.900 0.161 0.000 1.151 131 Y CA -0.902 57.301 58.100 0.171 0.000 1.195 131 Y CB 0.702 39.266 38.460 0.174 0.000 1.210 131 Y HN 0.325 nan 8.280 nan 0.000 0.483 132 L N 3.316 124.770 121.223 0.385 0.000 2.462 132 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 132 L C -0.214 176.848 176.870 0.322 0.000 1.166 132 L CA 0.826 55.827 54.840 0.267 0.000 0.880 132 L CB -0.079 42.056 42.059 0.126 0.000 1.142 132 L HN 0.681 nan 8.230 nan 0.000 0.473 133 T N 3.978 118.650 114.554 0.198 0.000 2.971 133 T HA 0.474 4.824 4.350 -0.000 0.000 0.304 133 T C -0.752 173.973 174.700 0.041 0.000 1.038 133 T CA -0.526 61.630 62.100 0.093 0.000 1.007 133 T CB 1.623 70.493 68.868 0.002 0.000 1.055 133 T HN 0.231 nan 8.240 nan 0.000 0.451 134 V N 3.829 123.721 119.914 -0.036 0.000 2.509 134 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 134 V C 0.139 176.177 176.094 -0.094 0.000 1.047 134 V CA -0.864 61.412 62.300 -0.040 0.000 0.952 134 V CB 1.182 32.968 31.823 -0.060 0.000 0.988 134 V HN 0.798 nan 8.190 nan 0.000 0.469 135 N N 4.515 123.177 118.700 -0.064 0.000 2.609 135 N HA 0.149 4.889 4.740 -0.000 0.000 0.234 135 N C 1.049 176.521 175.510 -0.064 0.000 1.001 135 N CA -0.398 52.605 53.050 -0.079 0.000 0.926 135 N CB 1.482 39.929 38.487 -0.066 0.000 1.130 135 N HN 0.739 nan 8.380 nan 0.000 0.510 136 K N 1.557 121.911 120.400 -0.076 0.000 2.218 136 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 136 K C 1.237 177.810 176.600 -0.044 0.000 1.046 136 K CA 1.155 57.408 56.287 -0.057 0.000 0.933 136 K CB 0.021 32.483 32.500 -0.064 0.000 0.728 136 K HN 0.396 nan 8.250 nan 0.000 0.454 137 R N 0.749 121.219 120.500 -0.049 0.000 2.393 137 R HA 0.281 4.621 4.340 -0.000 0.000 0.244 137 R C -0.208 176.070 176.300 -0.037 0.000 0.920 137 R CA -0.240 55.836 56.100 -0.041 0.000 1.076 137 R CB 0.128 30.402 30.300 -0.044 0.000 1.119 137 R HN 0.078 nan 8.270 nan 0.000 0.524 138 L N 2.582 123.783 121.223 -0.037 0.000 2.385 138 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 138 L C -2.455 174.399 176.870 -0.027 0.000 0.990 138 L CA -2.680 52.141 54.840 -0.033 0.000 0.821 138 L CB 2.667 44.703 42.059 -0.039 0.000 1.279 138 L HN -0.059 nan 8.230 nan 0.000 0.412 139 P HA 0.174 nan 4.420 nan 0.000 0.277 139 P C -0.559 176.726 177.300 -0.025 0.000 1.240 139 P CA -0.367 62.719 63.100 -0.023 0.000 0.798 139 P CB 1.299 32.986 31.700 -0.023 0.000 0.979 140 A N 2.489 125.293 122.820 -0.027 0.000 2.448 140 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 140 A C 1.750 179.312 177.584 -0.037 0.000 1.080 140 A CA -0.169 51.850 52.037 -0.029 0.000 0.779 140 A CB -0.615 18.363 19.000 -0.036 0.000 1.026 140 A HN 0.614 nan 8.150 nan 0.000 0.499 141 L N 0.371 121.575 121.223 -0.031 0.000 2.093 141 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 141 L C 1.892 178.744 176.870 -0.031 0.000 1.085 141 L CA 1.233 56.058 54.840 -0.025 0.000 0.755 141 L CB -0.495 41.555 42.059 -0.015 0.000 0.904 141 L HN 0.732 nan 8.230 nan 0.000 0.435 142 L N -1.662 119.528 121.223 -0.054 0.000 2.453 142 L HA 0.112 4.452 4.340 -0.000 0.000 0.190 142 L C 1.127 177.866 176.870 -0.219 0.000 1.093 142 L CA -0.030 54.769 54.840 -0.069 0.000 0.834 142 L CB -0.047 42.010 42.059 -0.003 0.000 1.090 142 L HN 0.038 nan 8.230 nan 0.000 0.489 143 E N 2.316 122.265 120.200 -0.418 0.000 2.104 143 E HA -0.006 4.344 4.350 -0.000 0.000 0.278 143 E C 0.741 177.222 176.600 -0.198 0.000 1.127 143 E CA -0.211 55.858 56.400 -0.553 0.000 0.897 143 E CB 0.747 30.129 29.700 -0.531 0.000 1.043 143 E HN 0.198 nan 8.360 nan 0.000 0.410 144 K N 3.539 123.869 120.400 -0.118 0.000 2.015 144 K HA -0.270 4.050 4.320 -0.000 0.000 0.220 144 K C 0.789 177.367 176.600 -0.036 0.000 1.055 144 K CA 2.012 58.269 56.287 -0.049 0.000 0.951 144 K CB -0.363 32.129 32.500 -0.014 0.000 0.725 144 K HN 0.300 nan 8.250 nan 0.000 0.449 145 N N 1.035 119.718 118.700 -0.028 0.000 2.449 145 N HA 0.129 4.869 4.740 -0.000 0.000 0.191 145 N C -0.292 175.205 175.510 -0.021 0.000 1.161 145 N CA 0.511 53.549 53.050 -0.020 0.000 0.863 145 N CB 0.568 39.048 38.487 -0.012 0.000 0.980 145 N HN 0.415 nan 8.380 nan 0.000 0.458 146 A N -0.005 122.798 122.820 -0.028 0.000 2.282 146 A HA 0.671 4.991 4.320 -0.000 0.000 0.319 146 A C -0.013 177.569 177.584 -0.005 0.000 1.121 146 A CA -0.533 51.499 52.037 -0.009 0.000 0.836 146 A CB 0.744 19.750 19.000 0.009 0.000 1.146 146 A HN 0.105 nan 8.150 nan 0.000 0.494 147 M N 0.810 120.417 119.600 0.011 0.000 2.409 147 M HA 0.381 4.861 4.480 -0.000 0.000 0.329 147 M C 0.558 176.865 176.300 0.012 0.000 1.180 147 M CA -0.307 54.996 55.300 0.004 0.000 1.053 147 M CB 1.250 33.852 32.600 0.004 0.000 1.586 147 M HN 0.773 nan 8.290 nan 0.000 0.461 148 R N 1.071 121.569 120.500 -0.003 0.000 2.438 148 R HA 0.442 4.782 4.340 -0.000 0.000 0.287 148 R C -1.531 174.773 176.300 0.008 0.000 1.077 148 R CA -0.215 55.884 56.100 -0.002 0.000 1.034 148 R CB 0.641 30.931 30.300 -0.017 0.000 0.993 148 R HN 0.541 nan 8.270 nan 0.000 0.459 149 V N 4.188 124.114 119.914 0.020 0.000 2.459 149 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 149 V C 0.048 176.150 176.094 0.013 0.000 1.029 149 V CA -0.404 61.916 62.300 0.033 0.000 0.874 149 V CB 1.721 33.574 31.823 0.050 0.000 0.985 149 V HN 1.060 nan 8.190 nan 0.000 0.438 150 T N 2.479 117.042 114.554 0.014 0.000 2.841 150 T HA 0.726 5.076 4.350 -0.000 0.000 0.296 150 T C -0.955 173.755 174.700 0.017 0.000 1.166 150 T CA -0.845 61.254 62.100 -0.001 0.000 1.007 150 T CB 1.507 70.361 68.868 -0.022 0.000 1.253 150 T HN 0.288 nan 8.240 nan 0.000 0.511 151 L N 1.539 122.763 121.223 0.001 0.000 2.275 151 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 151 L C -0.360 176.519 176.870 0.016 0.000 1.046 151 L CA -0.599 54.253 54.840 0.020 0.000 0.805 151 L CB 1.107 43.150 42.059 -0.025 0.000 1.193 151 L HN 0.748 nan 8.230 nan 0.000 0.426 152 D N 2.710 123.145 120.400 0.058 0.000 2.696 152 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 152 D C 0.463 176.825 176.300 0.103 0.000 1.188 152 D CA -0.342 53.679 54.000 0.036 0.000 0.876 152 D CB 2.214 43.013 40.800 -0.002 0.000 1.334 152 D HN 0.667 nan 8.370 nan 0.000 0.540 153 E N 2.792 123.023 120.200 0.052 0.000 2.023 153 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 153 E C 1.511 178.241 176.600 0.216 0.000 1.003 153 E CA 1.697 58.141 56.400 0.074 0.000 0.809 153 E CB 0.151 29.870 29.700 0.032 0.000 0.755 153 E HN 0.521 nan 8.360 nan 0.000 0.449 154 A N 0.420 123.364 122.820 0.206 0.000 2.016 154 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 154 A C 1.232 179.088 177.584 0.454 0.000 1.162 154 A CA 1.303 53.552 52.037 0.353 0.000 0.662 154 A CB -0.723 18.463 19.000 0.309 0.000 0.812 154 A HN 0.565 nan 8.150 nan 0.000 0.450 155 G N -0.656 108.293 108.800 0.249 0.000 2.828 155 G HA2 0.094 4.054 3.960 -0.000 0.000 0.463 155 G HA3 0.094 4.054 3.960 -0.000 0.000 0.463 155 G C -0.507 174.110 174.900 -0.472 0.000 1.394 155 G CA 0.275 45.384 45.100 0.014 0.000 0.862 155 G HN 1.662 nan 8.290 nan 0.000 0.540 156 N N -2.439 115.697 118.700 -0.940 0.000 3.517 156 N HA 0.364 5.104 4.740 -0.000 0.000 0.329 156 N C 0.625 175.294 175.510 -1.401 0.000 1.569 156 N CA 0.103 52.282 53.050 -1.452 0.000 0.852 156 N CB 0.159 38.291 38.487 -0.592 0.000 1.955 156 N HN 0.529 nan 8.380 nan 0.000 0.555 157 E N -0.892 118.599 120.200 -1.182 0.000 2.265 157 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 157 E C 1.314 177.338 176.600 -0.960 0.000 0.996 157 E CA 1.155 56.646 56.400 -1.515 0.000 0.832 157 E CB -0.483 28.567 29.700 -1.082 0.000 0.756 157 E HN 0.662 nan 8.360 nan 0.000 0.491 158 G N 0.072 108.487 108.800 -0.642 0.000 2.679 158 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 158 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 158 G C 1.342 175.966 174.900 -0.459 0.000 1.137 158 G CA 0.158 44.989 45.100 -0.450 0.000 0.787 158 G HN 0.099 nan 8.290 nan 0.000 0.534 159 S N -0.366 115.059 115.700 -0.458 0.000 2.575 159 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 159 S C 0.030 174.576 174.600 -0.090 0.000 0.966 159 S CA -0.521 57.563 58.200 -0.193 0.000 0.911 159 S CB 0.088 63.210 63.200 -0.129 0.000 0.780 159 S HN 0.392 nan 8.310 nan 0.000 0.514 160 W N 1.827 122.897 121.300 -0.382 0.000 2.335 160 W HA 0.520 5.180 4.660 -0.000 0.000 0.306 160 W C -0.751 175.410 176.519 -0.597 0.000 1.216 160 W CA -1.798 55.347 57.345 -0.333 0.000 1.237 160 W CB -0.851 28.439 29.460 -0.282 0.000 1.243 160 W HN -0.015 nan 8.180 nan 0.000 0.493 161 F N 2.276 122.259 119.950 0.054 0.000 2.540 161 F HA 0.351 4.878 4.527 -0.000 0.000 0.317 161 F C -0.286 175.486 175.800 -0.047 0.000 1.104 161 F CA -1.430 56.558 58.000 -0.020 0.000 0.913 161 F CB 1.145 40.148 39.000 0.006 0.000 1.170 161 F HN 0.085 nan 8.300 nan 0.000 0.450 162 Y N 3.237 123.684 120.300 0.245 0.000 2.319 162 Y HA 0.366 4.916 4.550 -0.000 0.000 0.328 162 Y C 0.271 176.286 175.900 0.191 0.000 1.133 162 Y CA -0.520 57.678 58.100 0.164 0.000 1.265 162 Y CB 1.111 39.649 38.460 0.130 0.000 1.218 162 Y HN 0.461 nan 8.280 nan 0.000 0.508 163 I N 4.794 125.557 120.570 0.322 0.000 2.297 163 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 163 I C -0.989 175.350 176.117 0.369 0.000 1.033 163 I CA -0.145 61.310 61.300 0.258 0.000 1.253 163 I CB 0.163 38.234 38.000 0.118 0.000 1.396 163 I HN 0.672 nan 8.210 nan 0.000 0.476 164 Q N 8.831 128.855 119.800 0.373 0.000 2.345 164 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 164 Q C -2.494 173.657 176.000 0.251 0.000 1.054 164 Q CA -2.081 53.917 55.803 0.325 0.000 0.835 164 Q CB 1.848 30.697 28.738 0.184 0.000 1.339 164 Q HN 0.440 nan 8.270 nan 0.000 0.447 165 P HA -0.026 nan 4.420 nan 0.000 0.276 165 P C -0.413 176.839 177.300 -0.080 0.000 1.243 165 P CA 0.033 62.914 63.100 -0.366 0.000 0.768 165 P CB 0.567 31.768 31.700 -0.833 0.000 0.856 166 F N 4.124 123.966 119.950 -0.180 0.000 2.206 166 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 166 F C 0.481 176.076 175.800 -0.341 0.000 1.090 166 F CA 1.080 58.900 58.000 -0.300 0.000 1.323 166 F CB -0.096 38.617 39.000 -0.478 0.000 1.028 166 F HN 0.244 nan 8.300 nan 0.000 0.492 167 Y N -0.516 119.798 120.300 0.024 0.000 2.650 167 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 167 Y C 1.104 176.950 175.900 -0.090 0.000 1.082 167 Y CA -1.294 56.771 58.100 -0.058 0.000 1.171 167 Y CB 0.975 39.462 38.460 0.044 0.000 1.326 167 Y HN -0.418 nan 8.280 nan 0.000 0.513 168 K N 0.757 121.228 120.400 0.119 0.000 2.458 168 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 168 K C 1.168 177.782 176.600 0.022 0.000 1.024 168 K CA 0.194 56.493 56.287 0.021 0.000 1.108 168 K CB 0.052 32.552 32.500 -0.000 0.000 0.846 168 K HN 0.606 nan 8.250 nan 0.000 0.518 169 L N 0.306 121.565 121.223 0.061 0.000 2.079 169 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 169 L C 1.006 177.906 176.870 0.050 0.000 1.081 169 L CA 1.362 56.237 54.840 0.059 0.000 0.752 169 L CB -0.194 41.922 42.059 0.094 0.000 0.896 169 L HN 0.139 nan 8.230 nan 0.000 0.433 170 R N -1.636 118.873 120.500 0.015 0.000 2.854 170 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 170 R C -0.835 175.389 176.300 -0.126 0.000 0.994 170 R CA -0.421 55.680 56.100 0.002 0.000 0.945 170 R CB 2.363 32.733 30.300 0.117 0.000 1.194 170 R HN -0.099 nan 8.270 nan 0.000 0.476 171 S N 0.850 116.516 115.700 -0.057 0.000 2.745 171 S HA 0.483 4.953 4.470 -0.000 0.000 0.306 171 S C -0.263 174.337 174.600 -0.001 0.000 1.137 171 S CA -0.836 57.317 58.200 -0.079 0.000 0.900 171 S CB 0.926 64.110 63.200 -0.026 0.000 1.176 171 S HN 0.338 nan 8.310 nan 0.000 0.520 172 I N 2.046 122.620 120.570 0.005 0.000 2.845 172 I HA 0.134 4.304 4.170 -0.000 0.000 0.296 172 I C 1.668 177.836 176.117 0.085 0.000 1.216 172 I CA 1.755 63.099 61.300 0.074 0.000 1.438 172 I CB -0.702 37.308 38.000 0.018 0.000 1.342 172 I HN 1.106 nan 8.210 nan 0.000 0.577 173 G N 5.438 114.306 108.800 0.114 0.000 2.284 173 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.230 173 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.230 173 G C 0.191 175.140 174.900 0.081 0.000 1.021 173 G CA -0.191 44.951 45.100 0.071 0.000 0.619 173 G HN 0.539 nan 8.290 nan 0.000 0.510 174 D N 1.479 121.970 120.400 0.151 0.000 2.339 174 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 174 D C 0.714 177.099 176.300 0.141 0.000 1.115 174 D CA 0.286 54.380 54.000 0.156 0.000 0.917 174 D CB 1.194 42.130 40.800 0.227 0.000 1.192 174 D HN 0.214 nan 8.370 nan 0.000 0.428 175 S N 0.157 115.870 115.700 0.022 0.000 2.562 175 S HA 0.148 4.618 4.470 -0.000 0.000 0.281 175 S C 0.237 174.872 174.600 0.058 0.000 1.333 175 S CA -0.766 57.386 58.200 -0.081 0.000 1.052 175 S CB 0.812 63.767 63.200 -0.408 0.000 0.884 175 S HN 0.154 nan 8.310 nan 0.000 0.506 176 V N 3.994 123.817 119.914 -0.152 0.000 2.555 176 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 176 V C 0.277 176.439 176.094 0.113 0.000 1.044 176 V CA -0.352 61.796 62.300 -0.253 0.000 1.026 176 V CB 0.902 32.433 31.823 -0.486 0.000 0.981 176 V HN 0.632 nan 8.190 nan 0.000 0.480 177 V N 5.709 125.734 119.914 0.185 0.000 2.539 177 V HA 0.366 4.486 4.120 -0.000 0.000 0.292 177 V C 0.341 176.483 176.094 0.080 0.000 1.045 177 V CA -0.805 61.570 62.300 0.125 0.000 0.945 177 V CB 1.724 33.612 31.823 0.108 0.000 0.993 177 V HN 0.565 nan 8.190 nan 0.000 0.464 178 I N 3.694 124.282 120.570 0.029 0.000 2.775 178 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 178 I C 1.495 177.659 176.117 0.078 0.000 1.203 178 I CA 1.590 62.927 61.300 0.062 0.000 1.433 178 I CB -0.262 37.768 38.000 0.050 0.000 1.354 178 I HN 1.010 nan 8.210 nan 0.000 0.579 179 G N 4.906 113.773 108.800 0.111 0.000 2.195 179 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 179 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 179 G C 0.170 175.153 174.900 0.137 0.000 0.984 179 G CA -0.175 44.994 45.100 0.115 0.000 0.633 179 G HN 0.546 nan 8.290 nan 0.000 0.525 180 D N 1.110 121.606 120.400 0.161 0.000 2.399 180 D HA 0.435 5.075 4.640 -0.000 0.000 0.241 180 D C 0.728 177.145 176.300 0.194 0.000 1.133 180 D CA 0.400 54.527 54.000 0.211 0.000 0.890 180 D CB 0.583 41.564 40.800 0.301 0.000 1.201 180 D HN 0.329 nan 8.370 nan 0.000 0.432 181 K N 0.846 121.352 120.400 0.176 0.000 2.211 181 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 181 K C -0.307 176.372 176.600 0.132 0.000 1.024 181 K CA -0.751 55.574 56.287 0.063 0.000 0.887 181 K CB 1.410 33.851 32.500 -0.099 0.000 1.084 181 K HN 0.270 nan 8.250 nan 0.000 0.463 182 V N -0.493 119.515 119.914 0.157 0.000 3.126 182 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 182 V C -0.657 175.605 176.094 0.281 0.000 1.138 182 V CA -0.951 61.511 62.300 0.270 0.000 1.034 182 V CB 1.999 34.011 31.823 0.316 0.000 1.075 182 V HN 0.348 nan 8.190 nan 0.000 0.442 183 V N 2.351 122.456 119.914 0.319 0.000 2.435 183 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 183 V C -0.237 176.022 176.094 0.274 0.000 1.030 183 V CA -0.422 62.079 62.300 0.336 0.000 0.881 183 V CB 1.368 33.370 31.823 0.298 0.000 0.983 183 V HN 0.759 nan 8.190 nan 0.000 0.445 184 L N 4.933 126.288 121.223 0.220 0.000 2.283 184 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 184 L C 0.161 177.221 176.870 0.316 0.000 1.033 184 L CA 0.086 54.982 54.840 0.094 0.000 0.848 184 L CB 0.585 42.401 42.059 -0.405 0.000 1.226 184 L HN 0.663 nan 8.230 nan 0.000 0.429 185 N N 4.554 123.502 118.700 0.413 0.000 2.469 185 N HA 0.356 5.096 4.740 -0.000 0.000 0.253 185 N C -2.553 173.166 175.510 0.348 0.000 0.970 185 N CA -1.676 51.610 53.050 0.394 0.000 0.940 185 N CB 1.629 40.332 38.487 0.360 0.000 1.128 185 N HN 0.177 nan 8.380 nan 0.000 0.503 186 P HA -0.091 nan 4.420 nan 0.000 0.265 186 P C 0.839 178.088 177.300 -0.085 0.000 1.187 186 P CA -0.152 62.841 63.100 -0.179 0.000 0.766 186 P CB 1.010 32.605 31.700 -0.175 0.000 0.820 187 V N 2.434 122.202 119.914 -0.243 0.000 2.295 187 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 187 V C 1.486 177.597 176.094 0.028 0.000 1.049 187 V CA 2.735 64.881 62.300 -0.258 0.000 1.024 187 V CB -0.956 30.703 31.823 -0.275 0.000 0.648 187 V HN 0.742 nan 8.190 nan 0.000 0.447 188 N N -1.578 117.127 118.700 0.008 0.000 2.008 188 N HA 0.213 4.953 4.740 -0.000 0.000 0.228 188 N C 1.070 176.564 175.510 -0.027 0.000 1.375 188 N CA 0.583 53.649 53.050 0.027 0.000 0.856 188 N CB 0.119 38.640 38.487 0.056 0.000 1.096 188 N HN 0.194 nan 8.380 nan 0.000 0.489 189 A N -0.034 122.732 122.820 -0.090 0.000 1.969 189 A HA 0.555 4.875 4.320 -0.000 0.000 0.218 189 A C 1.292 178.843 177.584 -0.055 0.000 1.169 189 A CA 1.406 53.377 52.037 -0.109 0.000 0.635 189 A CB -0.667 18.218 19.000 -0.191 0.000 0.810 189 A HN 0.696 nan 8.150 nan 0.000 0.445 190 G N -2.339 106.447 108.800 -0.022 0.000 2.404 190 G HA2 0.353 4.313 3.960 -0.000 0.000 0.253 190 G HA3 0.353 4.313 3.960 -0.000 0.000 0.253 190 G C -1.460 173.472 174.900 0.054 0.000 1.253 190 G CA -0.575 44.534 45.100 0.015 0.000 0.917 190 G HN 0.109 nan 8.290 nan 0.000 0.480 191 Q N 0.359 120.200 119.800 0.068 0.000 2.318 191 Q HA 0.409 4.749 4.340 -0.000 0.000 0.222 191 Q C -2.235 173.856 176.000 0.152 0.000 1.003 191 Q CA -1.361 54.500 55.803 0.096 0.000 0.936 191 Q CB 0.739 29.516 28.738 0.065 0.000 1.204 191 Q HN 0.195 nan 8.270 nan 0.000 0.524 192 P HA -0.105 nan 4.420 nan 0.000 0.267 192 P C -0.379 177.086 177.300 0.274 0.000 1.201 192 P CA -0.136 63.111 63.100 0.244 0.000 0.775 192 P CB 0.296 32.139 31.700 0.238 0.000 0.854 193 L N 4.083 125.484 121.223 0.297 0.000 2.513 193 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 193 L C 0.171 177.362 176.870 0.536 0.000 1.187 193 L CA 0.660 55.664 54.840 0.275 0.000 0.895 193 L CB -0.651 41.341 42.059 -0.112 0.000 1.147 193 L HN 0.427 nan 8.230 nan 0.000 0.483 194 H N 4.760 124.023 119.070 0.322 0.000 2.529 194 H HA 0.627 5.183 4.556 -0.000 0.000 0.348 194 H C -1.181 174.288 175.328 0.235 0.000 1.079 194 H CA -0.895 55.301 56.048 0.247 0.000 1.198 194 H CB 1.687 31.531 29.762 0.137 0.000 1.521 194 H HN 0.767 nan 8.280 nan 0.000 0.514 195 A N 4.667 127.330 122.820 -0.261 0.000 2.478 195 A HA 0.292 4.612 4.320 -0.000 0.000 0.327 195 A C 0.441 177.612 177.584 -0.690 0.000 1.431 195 A CA -0.290 51.535 52.037 -0.353 0.000 1.014 195 A CB -0.236 18.496 19.000 -0.447 0.000 1.143 195 A HN 0.735 nan 8.150 nan 0.000 0.532 196 S N 1.622 116.934 115.700 -0.648 0.000 2.661 196 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 196 S C 0.661 175.191 174.600 -0.118 0.000 1.225 196 S CA 0.089 58.037 58.200 -0.420 0.000 0.986 196 S CB 1.157 64.350 63.200 -0.011 0.000 1.008 196 S HN 0.462 nan 8.310 nan 0.000 0.565 197 S N 0.068 115.768 115.700 0.001 0.000 2.602 197 S HA 0.235 4.705 4.470 -0.000 0.000 0.240 197 S C -0.343 174.201 174.600 -0.093 0.000 0.992 197 S CA -0.485 57.679 58.200 -0.060 0.000 0.971 197 S CB -0.359 62.793 63.200 -0.081 0.000 0.855 197 S HN 0.671 nan 8.310 nan 0.000 0.481 198 H N 2.545 121.606 119.070 -0.016 0.000 2.934 198 H HA 0.168 4.724 4.556 -0.000 0.000 0.273 198 H C 0.335 175.659 175.328 -0.007 0.000 1.121 198 H CA 0.043 56.091 56.048 0.000 0.000 1.451 198 H CB 0.279 30.051 29.762 0.016 0.000 1.469 198 H HN 0.377 nan 8.280 nan 0.000 0.476 199 Q N 3.616 123.444 119.800 0.045 0.000 2.327 199 Q HA 0.187 4.527 4.340 -0.000 0.000 0.254 199 Q C -0.345 175.682 176.000 0.044 0.000 0.952 199 Q CA -0.633 55.189 55.803 0.031 0.000 0.884 199 Q CB 0.782 29.523 28.738 0.005 0.000 1.224 199 Q HN 0.577 nan 8.270 nan 0.000 0.422 200 L N 4.365 125.608 121.223 0.034 0.000 2.416 200 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 200 L C 1.234 178.117 176.870 0.022 0.000 1.161 200 L CA -0.471 54.386 54.840 0.029 0.000 0.845 200 L CB 0.921 42.992 42.059 0.020 0.000 1.119 200 L HN 0.730 nan 8.230 nan 0.000 0.464 201 V N 2.238 122.165 119.914 0.021 0.000 2.270 201 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 201 V C 2.147 178.247 176.094 0.011 0.000 1.043 201 V CA 2.066 64.376 62.300 0.016 0.000 1.014 201 V CB -0.599 31.233 31.823 0.015 0.000 0.645 201 V HN 0.997 nan 8.190 nan 0.000 0.447 202 D N -0.253 120.153 120.400 0.009 0.000 2.144 202 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 202 D C 0.855 177.159 176.300 0.007 0.000 0.984 202 D CA 0.946 54.950 54.000 0.006 0.000 0.834 202 D CB -0.324 40.479 40.800 0.004 0.000 0.955 202 D HN 0.445 nan 8.370 nan 0.000 0.465 203 N N 1.130 119.835 118.700 0.009 0.000 2.483 203 N HA 0.183 4.923 4.740 -0.000 0.000 0.285 203 N C -1.704 173.813 175.510 0.012 0.000 1.210 203 N CA -1.380 51.676 53.050 0.010 0.000 0.931 203 N CB 1.990 40.483 38.487 0.010 0.000 1.220 203 N HN -0.083 nan 8.380 nan 0.000 0.542 204 P HA -0.174 nan 4.420 nan 0.000 0.219 204 P C 0.665 177.973 177.300 0.012 0.000 1.019 204 P CA 2.204 65.312 63.100 0.013 0.000 0.984 204 P CB 0.130 31.840 31.700 0.017 0.000 0.590 205 G N -2.499 106.308 108.800 0.013 0.000 2.278 205 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 205 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 205 G C -0.013 174.900 174.900 0.021 0.000 1.000 205 G CA 0.040 45.151 45.100 0.018 0.000 0.635 205 G HN 0.706 nan 8.290 nan 0.000 0.495 206 C N 1.823 121.134 119.300 0.019 0.000 2.455 206 C HA 0.793 5.253 4.460 -0.000 0.000 0.320 206 C C -0.131 174.870 174.990 0.018 0.000 1.226 206 C CA -1.026 58.004 59.018 0.021 0.000 1.569 206 C CB 1.240 28.992 27.740 0.021 0.000 2.200 206 C HN 0.479 nan 8.230 nan 0.000 0.491 207 N N 1.523 120.231 118.700 0.014 0.000 2.314 207 N HA 0.261 5.001 4.740 -0.000 0.000 0.304 207 N C -0.666 174.854 175.510 0.017 0.000 1.073 207 N CA -0.409 52.649 53.050 0.013 0.000 0.822 207 N CB 1.916 40.394 38.487 -0.015 0.000 1.280 207 N HN 0.779 nan 8.380 nan 0.000 0.489 208 E N 1.218 121.438 120.200 0.034 0.000 2.414 208 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 208 E C -0.872 175.734 176.600 0.009 0.000 1.000 208 E CA -0.170 56.246 56.400 0.026 0.000 0.914 208 E CB 0.700 30.421 29.700 0.035 0.000 0.948 208 E HN 0.147 nan 8.360 nan 0.000 0.444 209 V N 6.528 126.458 119.914 0.026 0.000 2.398 209 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 209 V C 0.283 176.415 176.094 0.064 0.000 1.026 209 V CA -0.357 61.975 62.300 0.054 0.000 0.868 209 V CB 1.014 32.876 31.823 0.065 0.000 0.982 209 V HN 0.859 nan 8.190 nan 0.000 0.443 210 N N 2.440 121.210 118.700 0.115 0.000 3.387 210 N HA 0.493 5.233 4.740 -0.000 0.000 0.322 210 N C -1.097 174.520 175.510 0.178 0.000 1.588 210 N CA -0.780 52.344 53.050 0.122 0.000 0.778 210 N CB 2.081 40.629 38.487 0.102 0.000 1.883 210 N HN 0.452 nan 8.380 nan 0.000 0.628 211 S N 0.255 116.038 115.700 0.139 0.000 2.596 211 S HA 0.598 5.068 4.470 -0.000 0.000 0.318 211 S C -1.179 173.476 174.600 0.092 0.000 1.097 211 S CA -0.503 57.781 58.200 0.140 0.000 1.080 211 S CB 0.265 63.530 63.200 0.108 0.000 0.991 211 S HN 0.541 nan 8.310 nan 0.000 0.471 212 V N 4.777 124.737 119.914 0.077 0.000 3.236 212 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 212 V C -1.342 174.733 176.094 -0.032 0.000 1.491 212 V CA -1.046 61.249 62.300 -0.008 0.000 1.037 212 V CB 2.120 33.893 31.823 -0.082 0.000 1.160 212 V HN 0.951 nan 8.190 nan 0.000 0.453 213 N N 2.933 121.614 118.700 -0.032 0.000 2.365 213 N HA 0.298 5.038 4.740 -0.000 0.000 0.265 213 N C -0.254 175.213 175.510 -0.072 0.000 1.288 213 N CA 1.192 54.231 53.050 -0.018 0.000 0.869 213 N CB 0.268 38.746 38.487 -0.014 0.000 1.071 213 N HN 1.035 nan 8.380 nan 0.000 0.480 214 C N 1.162 120.452 119.300 -0.017 0.000 3.284 214 C HA 0.432 4.892 4.460 -0.000 0.000 0.348 214 C C 0.117 175.158 174.990 0.084 0.000 1.448 214 C CA -0.958 58.045 59.018 -0.025 0.000 1.223 214 C CB 1.379 29.059 27.740 -0.100 0.000 1.588 214 C HN 0.596 nan 8.230 nan 0.000 0.451 215 N N 0.221 118.988 118.700 0.112 0.000 2.282 215 N HA 0.176 4.916 4.740 -0.000 0.000 0.240 215 N C -0.170 175.442 175.510 0.170 0.000 1.182 215 N CA 0.071 53.240 53.050 0.199 0.000 0.874 215 N CB 0.814 39.401 38.487 0.167 0.000 1.126 215 N HN 0.805 nan 8.380 nan 0.000 0.516 216 T N 1.171 115.750 114.554 0.042 0.000 2.940 216 T HA 0.159 4.509 4.350 -0.000 0.000 0.309 216 T C 0.814 175.199 174.700 -0.525 0.000 1.056 216 T CA 0.104 62.043 62.100 -0.267 0.000 1.137 216 T CB 0.693 69.385 68.868 -0.293 0.000 0.976 216 T HN 0.215 nan 8.240 nan 0.000 0.547 217 S N 1.499 116.631 115.700 -0.947 0.000 2.568 217 S HA 0.679 5.149 4.470 -0.000 0.000 0.302 217 S C -1.546 172.511 174.600 -0.906 0.000 1.082 217 S CA -1.120 56.389 58.200 -1.152 0.000 1.009 217 S CB 1.086 63.223 63.200 -1.773 0.000 1.069 217 S HN 0.741 nan 8.310 nan 0.000 0.500 218 W N 1.339 122.454 121.300 -0.310 0.000 2.475 218 W HA 0.492 5.152 4.660 -0.000 0.000 0.320 218 W C 0.034 176.496 176.519 -0.094 0.000 1.022 218 W CA -0.679 56.556 57.345 -0.184 0.000 1.240 218 W CB 1.571 30.940 29.460 -0.152 0.000 1.328 218 W HN 0.649 nan 8.180 nan 0.000 0.439 219 K N 3.436 123.927 120.400 0.152 0.000 2.227 219 K HA 0.419 4.739 4.320 -0.000 0.000 0.280 219 K C -0.664 176.074 176.600 0.230 0.000 1.041 219 K CA -0.686 55.702 56.287 0.168 0.000 0.905 219 K CB 0.642 33.240 32.500 0.164 0.000 1.068 219 K HN 0.395 nan 8.250 nan 0.000 0.470 220 I N 5.081 125.771 120.570 0.199 0.000 2.322 220 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 220 I C -0.558 175.691 176.117 0.220 0.000 1.060 220 I CA -0.236 61.184 61.300 0.199 0.000 1.309 220 I CB 1.263 39.352 38.000 0.148 0.000 1.415 220 I HN 0.211 nan 8.210 nan 0.000 0.492 221 V N 7.267 127.358 119.914 0.295 0.000 2.347 221 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 221 V C 0.246 176.540 176.094 0.333 0.000 1.021 221 V CA -0.818 61.674 62.300 0.320 0.000 0.847 221 V CB 1.503 33.602 31.823 0.460 0.000 0.990 221 V HN 0.502 nan 8.190 nan 0.000 0.444 222 L N 3.766 125.135 121.223 0.244 0.000 2.416 222 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 222 L C 0.283 177.300 176.870 0.244 0.000 1.161 222 L CA 0.499 55.474 54.840 0.225 0.000 0.845 222 L CB 0.855 42.999 42.059 0.141 0.000 1.119 222 L HN 0.723 nan 8.230 nan 0.000 0.464 223 F N 4.532 124.566 119.950 0.140 0.000 2.577 223 F HA 0.317 4.844 4.527 -0.000 0.000 0.276 223 F C -0.266 175.577 175.800 0.071 0.000 1.032 223 F CA -0.153 57.919 58.000 0.121 0.000 1.297 223 F CB 0.755 39.856 39.000 0.169 0.000 1.061 223 F HN 0.308 nan 8.300 nan 0.000 0.680 224 L N 0.617 121.952 121.223 0.186 0.000 2.526 224 L HA 0.321 4.661 4.340 -0.000 0.000 0.263 224 L C -0.818 176.116 176.870 0.106 0.000 0.943 224 L CA -0.480 54.423 54.840 0.107 0.000 0.859 224 L CB 1.751 43.889 42.059 0.132 0.000 1.313 224 L HN -0.057 nan 8.230 nan 0.000 0.406 225 E N 3.270 123.500 120.200 0.051 0.000 2.404 225 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 225 E C 0.610 177.020 176.600 -0.318 0.000 1.074 225 E CA 0.283 56.602 56.400 -0.135 0.000 0.917 225 E CB 0.461 29.923 29.700 -0.397 0.000 0.965 225 E HN 0.711 nan 8.360 nan 0.000 0.433 226 H N 3.564 122.522 119.070 -0.186 0.000 2.353 226 H HA -0.222 4.334 4.556 -0.000 0.000 0.298 226 H C 1.543 176.773 175.328 -0.164 0.000 1.103 226 H CA 2.164 58.145 56.048 -0.111 0.000 1.293 226 H CB -0.554 29.196 29.762 -0.021 0.000 1.372 226 H HN 0.735 nan 8.280 nan 0.000 0.501 227 H N 0.058 118.608 119.070 -0.866 0.000 2.543 227 H HA -0.014 4.542 4.556 -0.000 0.000 0.286 227 H C 0.235 175.368 175.328 -0.325 0.000 1.037 227 H CA 0.546 56.278 56.048 -0.527 0.000 1.250 227 H CB -0.537 28.842 29.762 -0.638 0.000 1.373 227 H HN 0.427 nan 8.280 nan 0.000 0.580 228 H N 0.000 118.925 119.070 -0.241 0.000 2.539 228 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 228 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 228 H CB 0.000 29.683 29.762 -0.131 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496