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 3my6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NKVQITNVTS NVVTSNIQLL LNTKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.434 176.300 0.223 0.000 2.045 1 D CA 0.000 54.104 54.000 0.173 0.000 0.868 1 D CB 0.000 40.911 40.800 0.185 0.000 0.688 2 V N -2.025 118.023 119.914 0.224 0.000 2.743 2 V HA 0.915 5.034 4.120 -0.002 0.000 0.301 2 V C -0.237 176.079 176.094 0.370 0.000 1.057 2 V CA -0.280 62.197 62.300 0.295 0.000 1.006 2 V CB 1.403 33.408 31.823 0.303 0.000 1.024 2 V HN 0.663 nan 8.190 nan 0.000 0.473 3 S N 2.935 118.863 115.700 0.379 0.000 2.548 3 S HA 0.846 5.315 4.470 -0.002 0.000 0.286 3 S C -1.239 173.516 174.600 0.259 0.000 1.098 3 S CA -0.321 58.087 58.200 0.346 0.000 0.930 3 S CB 1.696 65.122 63.200 0.376 0.000 1.070 3 S HN 0.950 nan 8.310 nan 0.000 0.480 4 F N 1.885 121.773 119.950 -0.104 0.000 2.588 4 F HA 0.564 5.090 4.527 -0.003 0.000 0.314 4 F C -1.159 174.645 175.800 0.007 0.000 1.134 4 F CA -0.773 57.066 58.000 -0.269 0.000 0.961 4 F CB 1.328 39.704 39.000 -1.040 0.000 1.239 4 F HN 0.501 nan 8.300 nan 0.000 0.448 5 R N 6.472 126.609 120.500 -0.605 0.000 2.360 5 R HA 0.401 4.740 4.340 -0.002 0.000 0.318 5 R C 0.409 176.223 176.300 -0.809 0.000 0.950 5 R CA -0.773 55.044 56.100 -0.472 0.000 0.837 5 R CB 1.448 31.551 30.300 -0.328 0.000 1.165 5 R HN 0.615 nan 8.270 nan 0.000 0.458 6 L N 1.018 121.909 121.223 -0.553 0.000 2.362 6 L HA -0.004 4.335 4.340 -0.002 0.000 0.219 6 L C 0.808 177.599 176.870 -0.132 0.000 1.134 6 L CA 1.359 55.989 54.840 -0.350 0.000 0.807 6 L CB -0.537 41.474 42.059 -0.080 0.000 0.927 6 L HN 0.511 nan 8.230 nan 0.000 0.447 7 S N -0.290 115.294 115.700 -0.194 0.000 2.481 7 S HA 0.368 4.837 4.470 -0.002 0.000 0.276 7 S C 1.244 175.752 174.600 -0.153 0.000 1.247 7 S CA 0.349 58.398 58.200 -0.252 0.000 1.053 7 S CB 0.325 63.250 63.200 -0.459 0.000 0.925 7 S HN 0.660 nan 8.310 nan 0.000 0.491 8 G N 3.190 111.978 108.800 -0.020 0.000 2.179 8 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.257 8 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.257 8 G C 0.203 175.137 174.900 0.056 0.000 1.010 8 G CA 0.149 45.265 45.100 0.027 0.000 0.736 8 G HN 1.311 nan 8.290 nan 0.000 0.513 9 A N 0.136 122.995 122.820 0.065 0.000 2.327 9 A HA 0.690 5.010 4.320 -0.002 0.000 0.283 9 A C 0.328 178.026 177.584 0.191 0.000 1.127 9 A CA 0.405 52.512 52.037 0.116 0.000 0.810 9 A CB 0.772 19.797 19.000 0.041 0.000 1.066 9 A HN 0.838 nan 8.150 nan 0.000 0.492 10 D N 1.279 121.805 120.400 0.210 0.000 2.636 10 D HA 0.449 5.088 4.640 -0.002 0.000 0.275 10 D C -2.673 173.711 176.300 0.140 0.000 1.130 10 D CA -1.706 52.390 54.000 0.160 0.000 1.031 10 D CB 0.073 41.003 40.800 0.216 0.000 1.451 10 D HN 0.098 nan 8.370 nan 0.000 0.505 11 P HA -0.132 nan 4.420 nan 0.000 0.218 11 P C 1.386 178.784 177.300 0.163 0.000 1.146 11 P CA 1.666 64.823 63.100 0.094 0.000 0.813 11 P CB 0.250 31.977 31.700 0.046 0.000 0.778 12 S N -0.590 115.198 115.700 0.147 0.000 2.345 12 S HA -0.111 4.358 4.470 -0.002 0.000 0.219 12 S C 2.104 176.798 174.600 0.156 0.000 1.031 12 S CA 1.699 59.976 58.200 0.128 0.000 0.984 12 S CB -0.988 62.276 63.200 0.108 0.000 0.874 12 S HN 0.242 nan 8.310 nan 0.000 0.451 13 S N 0.125 115.956 115.700 0.219 0.000 2.399 13 S HA -0.141 4.328 4.470 -0.002 0.000 0.231 13 S C 1.784 176.589 174.600 0.342 0.000 1.022 13 S CA 1.190 59.563 58.200 0.289 0.000 0.983 13 S CB -0.957 62.447 63.200 0.341 0.000 0.803 13 S HN 0.692 nan 8.310 nan 0.000 0.480 14 Y N 3.110 123.523 120.300 0.189 0.000 2.114 14 Y HA 0.077 4.626 4.550 -0.001 0.000 0.284 14 Y C 2.548 178.399 175.900 -0.082 0.000 1.143 14 Y CA 1.110 59.145 58.100 -0.108 0.000 1.135 14 Y CB -1.181 37.244 38.460 -0.059 0.000 0.980 14 Y HN 0.243 nan 8.280 nan 0.000 0.499 15 G N 0.363 109.108 108.800 -0.092 0.000 2.513 15 G HA2 -0.348 3.612 3.960 -0.002 0.000 0.219 15 G HA3 -0.348 3.612 3.960 -0.002 0.000 0.219 15 G C 1.692 176.478 174.900 -0.191 0.000 1.160 15 G CA 1.485 46.476 45.100 -0.181 0.000 0.767 15 G HN 0.482 nan 8.290 nan 0.000 0.571 16 M N -0.613 118.952 119.600 -0.058 0.000 2.159 16 M HA 0.060 4.539 4.480 -0.002 0.000 0.263 16 M C 2.232 178.518 176.300 -0.023 0.000 1.063 16 M CA 1.106 56.398 55.300 -0.014 0.000 1.110 16 M CB -0.229 32.415 32.600 0.073 0.000 1.374 16 M HN 0.335 nan 8.290 nan 0.000 0.411 17 F N 0.899 120.729 119.950 -0.200 0.000 2.146 17 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 17 F C 1.858 177.483 175.800 -0.292 0.000 1.096 17 F CA 1.224 59.093 58.000 -0.218 0.000 1.275 17 F CB -0.299 38.456 39.000 -0.409 0.000 1.008 17 F HN -0.032 nan 8.300 nan 0.000 0.480 18 I N 1.127 121.138 120.570 -0.932 0.000 2.394 18 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 18 I C 2.406 178.205 176.117 -0.531 0.000 1.136 18 I CA 1.348 62.084 61.300 -0.940 0.000 1.425 18 I CB -1.294 36.229 38.000 -0.794 0.000 1.079 18 I HN 0.283 nan 8.210 nan 0.000 0.425 19 K N 0.929 121.120 120.400 -0.348 0.000 2.057 19 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 19 K C 1.648 178.151 176.600 -0.162 0.000 1.050 19 K CA 1.594 57.761 56.287 -0.201 0.000 0.935 19 K CB 0.048 32.473 32.500 -0.124 0.000 0.715 19 K HN 0.148 nan 8.250 nan 0.000 0.439 20 D N 1.018 121.331 120.400 -0.145 0.000 2.117 20 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 20 D C 1.879 178.119 176.300 -0.101 0.000 0.987 20 D CA 0.856 54.818 54.000 -0.064 0.000 0.829 20 D CB -0.229 40.590 40.800 0.032 0.000 0.961 20 D HN 0.183 nan 8.370 nan 0.000 0.460 21 L N 1.262 122.339 121.223 -0.244 0.000 2.046 21 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 21 L C 2.097 178.868 176.870 -0.166 0.000 1.077 21 L CA 1.640 56.335 54.840 -0.242 0.000 0.747 21 L CB -0.303 41.454 42.059 -0.503 0.000 0.896 21 L HN -0.128 nan 8.230 nan 0.000 0.432 22 R N -0.413 119.977 120.500 -0.183 0.000 2.075 22 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 22 R C 2.000 178.265 176.300 -0.058 0.000 1.126 22 R CA 1.766 57.792 56.100 -0.124 0.000 0.963 22 R CB -0.586 29.634 30.300 -0.133 0.000 0.858 22 R HN 0.553 nan 8.270 nan 0.000 0.435 23 N N 0.457 119.130 118.700 -0.046 0.000 2.396 23 N HA -0.073 4.666 4.740 -0.002 0.000 0.180 23 N C 1.450 176.968 175.510 0.013 0.000 1.028 23 N CA 0.602 53.653 53.050 0.001 0.000 0.893 23 N CB 0.082 38.568 38.487 -0.001 0.000 0.967 23 N HN 0.207 nan 8.380 nan 0.000 0.440 24 A N 0.586 123.405 122.820 -0.002 0.000 2.167 24 A HA 0.078 4.397 4.320 -0.002 0.000 0.214 24 A C 0.610 178.202 177.584 0.013 0.000 1.151 24 A CA 0.352 52.396 52.037 0.013 0.000 0.735 24 A CB -0.171 18.841 19.000 0.021 0.000 0.802 24 A HN 0.145 nan 8.150 nan 0.000 0.467 25 L N 2.027 123.259 121.223 0.014 0.000 2.290 25 L HA 0.317 4.656 4.340 -0.002 0.000 0.284 25 L C -2.117 174.788 176.870 0.058 0.000 1.078 25 L CA -1.953 52.901 54.840 0.022 0.000 0.815 25 L CB 0.981 43.048 42.059 0.012 0.000 1.162 25 L HN 0.126 nan 8.230 nan 0.000 0.435 26 P HA 0.232 nan 4.420 nan 0.000 0.278 26 P C -1.356 175.981 177.300 0.062 0.000 1.238 26 P CA -0.056 63.045 63.100 0.002 0.000 0.794 26 P CB 1.077 32.751 31.700 -0.042 0.000 0.955 27 H N -0.676 118.373 119.070 -0.035 0.000 3.046 27 H HA 0.319 4.874 4.556 -0.001 0.000 0.361 27 H C -0.651 174.657 175.328 -0.034 0.000 1.235 27 H CA -0.669 55.358 56.048 -0.035 0.000 1.146 27 H CB 0.889 30.633 29.762 -0.030 0.000 1.859 27 H HN 0.274 nan 8.280 nan 0.000 0.548 28 T N 0.348 114.890 114.554 -0.021 0.000 3.042 28 T HA 0.076 4.425 4.350 -0.002 0.000 0.245 28 T C 0.614 175.326 174.700 0.020 0.000 1.029 28 T CA 0.632 62.687 62.100 -0.075 0.000 1.120 28 T CB 0.569 69.411 68.868 -0.044 0.000 0.917 28 T HN 0.721 nan 8.240 nan 0.000 0.467 29 E N 0.529 120.802 120.200 0.122 0.000 2.410 29 E HA 0.617 4.966 4.350 -0.002 0.000 0.269 29 E C -1.533 175.142 176.600 0.125 0.000 0.937 29 E CA -1.196 55.267 56.400 0.105 0.000 0.793 29 E CB 1.841 31.553 29.700 0.020 0.000 1.314 29 E HN -0.018 nan 8.360 nan 0.000 0.447 30 K N 0.437 120.861 120.400 0.041 0.000 2.267 30 K HA 0.548 4.867 4.320 -0.002 0.000 0.246 30 K C -1.288 175.280 176.600 -0.053 0.000 0.954 30 K CA -1.077 55.197 56.287 -0.021 0.000 0.824 30 K CB 2.510 34.998 32.500 -0.020 0.000 1.167 30 K HN 0.285 nan 8.250 nan 0.000 0.431 31 V N 3.589 123.471 119.914 -0.054 0.000 2.380 31 V HA 0.149 4.268 4.120 -0.002 0.000 0.286 31 V C -0.989 175.117 176.094 0.020 0.000 1.015 31 V CA -0.557 61.692 62.300 -0.084 0.000 0.834 31 V CB 0.178 31.976 31.823 -0.042 0.000 1.009 31 V HN 0.792 nan 8.190 nan 0.000 0.428 32 Y N 3.907 124.207 120.300 0.000 0.000 3.929 32 Y HA -0.259 4.290 4.550 -0.002 0.000 0.225 32 Y C 1.248 177.152 175.900 0.006 0.000 1.200 32 Y CA 0.930 59.037 58.100 0.012 0.000 1.791 32 Y CB -1.861 36.617 38.460 0.030 0.000 1.561 32 Y HN 0.986 nan 8.280 nan 0.000 0.657 33 N N -1.271 117.479 118.700 0.085 0.000 2.999 33 N HA -0.157 4.582 4.740 -0.002 0.000 0.242 33 N C -0.799 174.716 175.510 0.008 0.000 1.016 33 N CA 1.119 54.193 53.050 0.040 0.000 0.894 33 N CB -1.027 37.495 38.487 0.059 0.000 1.113 33 N HN 0.572 nan 8.380 nan 0.000 0.555 34 I N 0.254 120.824 120.570 -0.001 0.000 2.474 34 I HA 0.395 4.564 4.170 -0.002 0.000 0.294 34 I C -2.166 173.876 176.117 -0.126 0.000 1.005 34 I CA -2.007 59.269 61.300 -0.041 0.000 1.113 34 I CB 1.916 39.921 38.000 0.009 0.000 1.289 34 I HN -0.237 nan 8.210 nan 0.000 0.436 35 P HA 0.064 nan 4.420 nan 0.000 0.266 35 P C -0.621 176.558 177.300 -0.202 0.000 1.215 35 P CA -0.066 62.773 63.100 -0.436 0.000 0.763 35 P CB 0.396 31.741 31.700 -0.591 0.000 0.806 36 L N 6.022 127.177 121.223 -0.114 0.000 2.276 36 L HA 0.244 4.583 4.340 -0.002 0.000 0.286 36 L C -0.482 176.385 176.870 -0.004 0.000 1.061 36 L CA -0.427 54.383 54.840 -0.051 0.000 0.807 36 L CB 0.166 42.203 42.059 -0.036 0.000 1.177 36 L HN 0.107 nan 8.230 nan 0.000 0.429 37 L N 5.357 126.570 121.223 -0.017 0.000 2.461 37 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 37 L C 0.254 177.116 176.870 -0.013 0.000 1.197 37 L CA 0.233 55.077 54.840 0.007 0.000 0.836 37 L CB 0.350 42.416 42.059 0.012 0.000 1.105 37 L HN 0.567 nan 8.230 nan 0.000 0.477 38 L N 4.685 125.902 121.223 -0.010 0.000 2.483 38 L HA 0.009 4.348 4.340 -0.002 0.000 0.275 38 L C -1.140 175.700 176.870 -0.050 0.000 1.220 38 L CA -1.135 53.686 54.840 -0.031 0.000 0.833 38 L CB -0.153 41.881 42.059 -0.041 0.000 1.102 38 L HN 0.541 nan 8.230 nan 0.000 0.490 39 P HA -0.090 nan 4.420 nan 0.000 0.215 39 P C -0.163 177.102 177.300 -0.058 0.000 1.157 39 P CA 0.924 63.991 63.100 -0.055 0.000 0.863 39 P CB 0.273 31.945 31.700 -0.048 0.000 0.787 40 S N -3.289 112.374 115.700 -0.062 0.000 2.611 40 S HA 0.584 5.053 4.470 -0.002 0.000 0.268 40 S C -1.393 173.153 174.600 -0.091 0.000 1.156 40 S CA -0.784 57.372 58.200 -0.074 0.000 0.817 40 S CB 1.411 64.576 63.200 -0.058 0.000 1.122 40 S HN -0.199 nan 8.310 nan 0.000 0.466 41 V N 0.973 120.813 119.914 -0.124 0.000 3.012 41 V HA 0.716 4.835 4.120 -0.002 0.000 0.307 41 V C -0.553 175.433 176.094 -0.179 0.000 1.166 41 V CA -0.622 61.590 62.300 -0.147 0.000 0.974 41 V CB 2.371 34.087 31.823 -0.178 0.000 1.040 41 V HN 1.022 nan 8.190 nan 0.000 0.428 42 S N 1.857 117.461 115.700 -0.161 0.000 2.509 42 S HA 0.878 5.347 4.470 -0.002 0.000 0.297 42 S C 0.360 174.816 174.600 -0.240 0.000 1.118 42 S CA 0.300 58.397 58.200 -0.173 0.000 1.074 42 S CB 1.504 64.647 63.200 -0.094 0.000 1.038 42 S HN 1.804 nan 8.310 nan 0.000 0.498 43 G N 1.756 110.324 108.800 -0.387 0.000 2.632 43 G HA2 0.012 3.972 3.960 -0.002 0.000 0.224 43 G HA3 0.012 3.972 3.960 -0.002 0.000 0.224 43 G C 0.733 175.221 174.900 -0.687 0.000 1.341 43 G CA -0.108 44.657 45.100 -0.558 0.000 0.880 43 G HN 1.199 nan 8.290 nan 0.000 0.566 44 A N -0.424 122.193 122.820 -0.339 0.000 2.178 44 A HA 0.341 4.660 4.320 -0.002 0.000 0.218 44 A C 2.681 180.231 177.584 -0.055 0.000 1.157 44 A CA 2.262 54.281 52.037 -0.031 0.000 0.689 44 A CB -0.781 18.304 19.000 0.142 0.000 0.787 44 A HN 2.324 nan 8.150 nan 0.000 0.465 45 G N -0.867 107.845 108.800 -0.146 0.000 2.559 45 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.216 45 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.216 45 G C 1.477 176.242 174.900 -0.225 0.000 1.126 45 G CA 0.621 45.641 45.100 -0.133 0.000 0.778 45 G HN 0.540 nan 8.290 nan 0.000 0.543 46 R N -0.846 119.392 120.500 -0.437 0.000 2.299 46 R HA 0.121 4.460 4.340 -0.002 0.000 0.197 46 R C -0.521 175.278 176.300 -0.834 0.000 0.971 46 R CA 0.056 55.751 56.100 -0.675 0.000 1.030 46 R CB 0.021 29.761 30.300 -0.933 0.000 0.932 46 R HN 0.347 nan 8.270 nan 0.000 0.477 47 Y N -0.129 120.138 120.300 -0.054 0.000 2.409 47 Y HA 0.346 4.895 4.550 -0.002 0.000 0.343 47 Y C -0.482 175.413 175.900 -0.009 0.000 0.973 47 Y CA -1.423 56.666 58.100 -0.018 0.000 1.064 47 Y CB 1.622 40.070 38.460 -0.021 0.000 1.207 47 Y HN -0.154 nan 8.280 nan 0.000 0.452 48 L N 3.891 125.212 121.223 0.162 0.000 2.317 48 L HA 0.657 4.996 4.340 -0.002 0.000 0.281 48 L C -1.703 175.228 176.870 0.102 0.000 1.024 48 L CA -0.739 54.164 54.840 0.105 0.000 0.810 48 L CB 0.996 43.102 42.059 0.077 0.000 1.240 48 L HN 0.496 nan 8.230 nan 0.000 0.427 49 L N 5.804 127.064 121.223 0.062 0.000 2.272 49 L HA 0.528 4.868 4.340 -0.002 0.000 0.289 49 L C -0.249 176.551 176.870 -0.117 0.000 1.032 49 L CA 0.086 54.915 54.840 -0.019 0.000 0.810 49 L CB 1.347 43.383 42.059 -0.038 0.000 1.205 49 L HN 0.648 nan 8.230 nan 0.000 0.422 50 M N 3.866 123.402 119.600 -0.107 0.000 2.180 50 M HA 0.370 4.849 4.480 -0.002 0.000 0.350 50 M C -0.781 175.368 176.300 -0.251 0.000 1.125 50 M CA -0.497 54.770 55.300 -0.055 0.000 1.031 50 M CB 1.120 33.790 32.600 0.117 0.000 1.623 50 M HN 0.396 nan 8.290 nan 0.000 0.451 51 H N 4.915 124.029 119.070 0.072 0.000 2.519 51 H HA 0.517 5.072 4.556 -0.001 0.000 0.316 51 H C -0.944 174.264 175.328 -0.200 0.000 1.065 51 H CA -0.301 55.693 56.048 -0.091 0.000 1.264 51 H CB 1.194 30.957 29.762 0.003 0.000 1.413 51 H HN 0.566 nan 8.280 nan 0.000 0.465 52 L N 4.362 125.400 121.223 -0.308 0.000 2.341 52 L HA 0.376 4.715 4.340 -0.002 0.000 0.278 52 L C -0.811 175.762 176.870 -0.494 0.000 1.005 52 L CA -0.712 53.972 54.840 -0.261 0.000 0.818 52 L CB 1.194 43.176 42.059 -0.128 0.000 1.259 52 L HN 0.373 nan 8.230 nan 0.000 0.418 53 F N 1.956 121.854 119.950 -0.087 0.000 2.467 53 F HA 0.359 4.885 4.527 -0.001 0.000 0.336 53 F C 0.550 176.280 175.800 -0.117 0.000 1.123 53 F CA -1.045 56.897 58.000 -0.096 0.000 0.964 53 F CB 1.231 40.161 39.000 -0.116 0.000 1.136 53 F HN 0.511 nan 8.300 nan 0.000 0.447 54 N N 1.876 120.613 118.700 0.062 0.000 2.327 54 N HA -0.021 4.718 4.740 -0.002 0.000 0.257 54 N C 0.957 176.516 175.510 0.082 0.000 1.281 54 N CA -0.381 52.700 53.050 0.051 0.000 0.942 54 N CB -0.033 38.475 38.487 0.036 0.000 1.199 54 N HN 0.649 nan 8.380 nan 0.000 0.532 55 Y N -0.325 119.962 120.300 -0.021 0.000 2.102 55 Y HA -0.234 4.316 4.550 -0.001 0.000 0.280 55 Y C 1.168 177.062 175.900 -0.010 0.000 1.178 55 Y CA 2.297 60.384 58.100 -0.022 0.000 1.146 55 Y CB -0.210 38.242 38.460 -0.014 0.000 0.968 55 Y HN 0.540 nan 8.280 nan 0.000 0.504 56 D N -1.046 119.436 120.400 0.136 0.000 2.378 56 D HA 0.039 4.678 4.640 -0.002 0.000 0.227 56 D C 1.800 178.101 176.300 0.002 0.000 1.012 56 D CA 1.277 55.310 54.000 0.056 0.000 0.905 56 D CB -0.151 40.707 40.800 0.096 0.000 0.895 56 D HN 0.612 nan 8.370 nan 0.000 0.532 57 G N 0.756 109.564 108.800 0.015 0.000 2.176 57 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.232 57 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.232 57 G C 0.325 175.326 174.900 0.168 0.000 0.986 57 G CA -0.429 44.711 45.100 0.065 0.000 0.643 57 G HN 0.195 nan 8.290 nan 0.000 0.522 58 N N 0.610 119.367 118.700 0.095 0.000 2.482 58 N HA 0.491 5.231 4.740 -0.002 0.000 0.260 58 N C -0.041 175.468 175.510 -0.002 0.000 1.236 58 N CA 1.051 54.131 53.050 0.051 0.000 0.938 58 N CB 1.307 39.793 38.487 -0.002 0.000 1.128 58 N HN 0.288 nan 8.380 nan 0.000 0.448 59 T N 0.118 114.616 114.554 -0.093 0.000 2.906 59 T HA 0.743 5.092 4.350 -0.002 0.000 0.295 59 T C -0.885 173.685 174.700 -0.217 0.000 1.075 59 T CA -0.753 61.164 62.100 -0.305 0.000 1.005 59 T CB 0.725 69.218 68.868 -0.625 0.000 1.136 59 T HN 0.452 nan 8.240 nan 0.000 0.498 60 I N -0.152 120.271 120.570 -0.244 0.000 2.686 60 I HA 0.685 4.855 4.170 -0.002 0.000 0.295 60 I C -0.782 175.256 176.117 -0.131 0.000 1.114 60 I CA -0.705 60.510 61.300 -0.142 0.000 1.038 60 I CB 2.572 40.495 38.000 -0.128 0.000 1.238 60 I HN 0.399 nan 8.210 nan 0.000 0.420 61 T N 5.039 119.549 114.554 -0.073 0.000 2.771 61 T HA 0.566 4.915 4.350 -0.002 0.000 0.281 61 T C -0.262 174.477 174.700 0.064 0.000 0.982 61 T CA -0.431 61.651 62.100 -0.029 0.000 0.978 61 T CB 1.629 70.559 68.868 0.103 0.000 0.930 61 T HN 0.419 nan 8.240 nan 0.000 0.447 62 V N 2.723 122.689 119.914 0.087 0.000 2.435 62 V HA 0.729 4.848 4.120 -0.002 0.000 0.290 62 V C 0.215 176.455 176.094 0.244 0.000 1.030 62 V CA -1.048 61.368 62.300 0.193 0.000 0.881 62 V CB 1.547 33.438 31.823 0.113 0.000 0.983 62 V HN 1.046 nan 8.190 nan 0.000 0.445 63 A N 4.958 127.972 122.820 0.324 0.000 2.260 63 A HA 0.777 5.096 4.320 -0.002 0.000 0.308 63 A C -0.570 177.162 177.584 0.247 0.000 1.254 63 A CA -0.404 51.765 52.037 0.220 0.000 0.874 63 A CB 0.778 19.828 19.000 0.085 0.000 1.153 63 A HN 0.687 nan 8.150 nan 0.000 0.527 64 V N 2.686 122.742 119.914 0.236 0.000 2.513 64 V HA 0.285 4.404 4.120 -0.002 0.000 0.299 64 V C -0.166 176.091 176.094 0.271 0.000 1.035 64 V CA -0.846 61.595 62.300 0.235 0.000 0.889 64 V CB 1.844 33.759 31.823 0.153 0.000 0.988 64 V HN 0.913 nan 8.190 nan 0.000 0.440 65 D N 3.187 123.746 120.400 0.264 0.000 2.352 65 D HA 0.084 4.723 4.640 -0.002 0.000 0.245 65 D C 1.141 177.452 176.300 0.018 0.000 1.224 65 D CA -0.201 53.898 54.000 0.165 0.000 0.879 65 D CB 1.909 42.828 40.800 0.198 0.000 1.057 65 D HN 0.507 nan 8.370 nan 0.000 0.491 66 V N 2.441 122.325 119.914 -0.050 0.000 3.186 66 V HA -0.157 3.962 4.120 -0.002 0.000 0.270 66 V C 1.692 177.752 176.094 -0.056 0.000 1.149 66 V CA 2.056 64.326 62.300 -0.051 0.000 1.160 66 V CB -1.311 30.473 31.823 -0.065 0.000 0.758 66 V HN 0.647 nan 8.190 nan 0.000 0.516 67 T N -1.599 112.907 114.554 -0.079 0.000 3.065 67 T HA 0.094 4.443 4.350 -0.002 0.000 0.252 67 T C 1.193 175.859 174.700 -0.057 0.000 1.099 67 T CA 0.842 62.900 62.100 -0.069 0.000 1.063 67 T CB -0.317 68.499 68.868 -0.088 0.000 0.948 67 T HN 0.718 nan 8.240 nan 0.000 0.506 68 N N -0.384 118.261 118.700 -0.091 0.000 1.952 68 N HA 0.083 4.822 4.740 -0.002 0.000 0.228 68 N C 0.378 175.757 175.510 -0.218 0.000 1.398 68 N CA 0.415 53.377 53.050 -0.146 0.000 0.817 68 N CB 0.312 38.478 38.487 -0.534 0.000 1.101 68 N HN 0.306 nan 8.380 nan 0.000 0.498 69 V N -0.185 119.660 119.914 -0.115 0.000 4.591 69 V HA -0.254 3.865 4.120 -0.002 0.000 0.261 69 V C -0.860 175.295 176.094 0.101 0.000 0.425 69 V CA 0.843 63.112 62.300 -0.051 0.000 0.826 69 V CB -3.010 28.717 31.823 -0.161 0.000 0.812 69 V HN 0.282 nan 8.190 nan 0.000 1.340 70 Y N -0.235 120.104 120.300 0.065 0.000 2.304 70 Y HA 0.634 5.185 4.550 0.001 0.000 0.328 70 Y C 0.652 176.634 175.900 0.138 0.000 1.123 70 Y CA -2.071 56.071 58.100 0.071 0.000 1.218 70 Y CB 0.768 39.277 38.460 0.082 0.000 1.207 70 Y HN 0.198 nan 8.280 nan 0.000 0.495 71 I N 4.219 124.978 120.570 0.315 0.000 2.533 71 I HA -0.058 4.111 4.170 -0.002 0.000 0.284 71 I C 1.154 177.547 176.117 0.459 0.000 1.109 71 I CA 0.478 61.982 61.300 0.340 0.000 1.412 71 I CB 0.552 38.750 38.000 0.330 0.000 1.396 71 I HN 0.602 nan 8.210 nan 0.000 0.543 72 M N 3.786 123.645 119.600 0.432 0.000 2.552 72 M HA 0.355 4.834 4.480 -0.002 0.000 0.264 72 M C 0.851 177.410 176.300 0.431 0.000 1.159 72 M CA 0.386 55.976 55.300 0.483 0.000 1.176 72 M CB -0.347 32.483 32.600 0.384 0.000 1.327 72 M HN 0.730 nan 8.290 nan 0.000 0.481 73 G N -0.645 108.277 108.800 0.203 0.000 2.428 73 G HA2 0.485 4.444 3.960 -0.002 0.000 0.304 73 G HA3 0.485 4.444 3.960 -0.002 0.000 0.304 73 G C -2.219 172.669 174.900 -0.020 0.000 1.303 73 G CA -0.557 44.422 45.100 -0.201 0.000 0.825 73 G HN 0.273 nan 8.290 nan 0.000 0.484 74 Y N -2.159 117.894 120.300 -0.412 0.000 2.656 74 Y HA 0.821 5.370 4.550 -0.002 0.000 0.334 74 Y C -1.701 173.710 175.900 -0.815 0.000 1.179 74 Y CA -1.656 56.170 58.100 -0.456 0.000 1.050 74 Y CB 1.572 39.880 38.460 -0.254 0.000 1.308 74 Y HN 0.860 nan 8.280 nan 0.000 0.456 75 L N 2.417 123.126 121.223 -0.857 0.000 2.341 75 L HA 0.974 5.313 4.340 -0.002 0.000 0.278 75 L C -1.031 175.712 176.870 -0.212 0.000 1.005 75 L CA -0.767 53.619 54.840 -0.756 0.000 0.818 75 L CB 1.575 43.021 42.059 -1.021 0.000 1.259 75 L HN 0.995 nan 8.230 nan 0.000 0.418 76 A N 5.057 127.840 122.820 -0.061 0.000 2.363 76 A HA 0.654 4.973 4.320 -0.002 0.000 0.296 76 A C 0.129 177.722 177.584 0.015 0.000 1.237 76 A CA 0.001 52.060 52.037 0.037 0.000 0.773 76 A CB 0.635 19.731 19.000 0.160 0.000 1.153 76 A HN 1.294 nan 8.150 nan 0.000 0.473 77 L N 2.462 123.676 121.223 -0.014 0.000 4.244 77 L HA -0.347 3.992 4.340 -0.002 0.000 0.053 77 L C 1.455 178.312 176.870 -0.022 0.000 3.875 77 L CA 3.784 58.621 54.840 -0.004 0.000 1.095 77 L CB -1.127 40.946 42.059 0.023 0.000 3.276 77 L HN 1.284 nan 8.230 nan 0.000 0.889 78 T N -3.742 110.796 114.554 -0.027 0.000 3.145 78 T HA 0.463 4.812 4.350 -0.002 0.000 0.281 78 T C 0.334 174.972 174.700 -0.103 0.000 1.003 78 T CA 0.434 62.505 62.100 -0.048 0.000 0.901 78 T CB -0.215 68.637 68.868 -0.027 0.000 1.112 78 T HN 0.620 nan 8.240 nan 0.000 0.535 79 T N 3.038 117.506 114.554 -0.144 0.000 2.823 79 T HA 0.642 4.991 4.350 -0.002 0.000 0.279 79 T C -0.136 174.258 174.700 -0.511 0.000 0.998 79 T CA -0.610 61.295 62.100 -0.324 0.000 0.994 79 T CB 1.648 70.284 68.868 -0.387 0.000 0.960 79 T HN 0.463 nan 8.240 nan 0.000 0.448 80 S N 2.377 117.720 115.700 -0.595 0.000 2.509 80 S HA 0.717 5.186 4.470 -0.002 0.000 0.297 80 S C -1.393 172.624 174.600 -0.971 0.000 1.118 80 S CA -0.774 57.016 58.200 -0.684 0.000 1.074 80 S CB 0.591 63.640 63.200 -0.251 0.000 1.038 80 S HN 0.571 nan 8.310 nan 0.000 0.498 81 Y N 1.095 120.834 120.300 -0.934 0.000 2.350 81 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 81 Y C -0.735 174.611 175.900 -0.922 0.000 0.961 81 Y CA -1.092 56.510 58.100 -0.830 0.000 1.100 81 Y CB 1.312 39.124 38.460 -1.080 0.000 1.179 81 Y HN 0.681 nan 8.280 nan 0.000 0.454 82 F N 1.765 121.588 119.950 -0.212 0.000 2.577 82 F HA 0.547 5.073 4.527 -0.002 0.000 0.318 82 F C -0.480 175.257 175.800 -0.105 0.000 1.065 82 F CA -1.244 56.686 58.000 -0.116 0.000 0.929 82 F CB 1.166 40.144 39.000 -0.037 0.000 1.237 82 F HN 0.260 nan 8.300 nan 0.000 0.468 83 F N 0.985 121.090 119.950 0.258 0.000 2.444 83 F HA 0.118 4.642 4.527 -0.005 0.000 0.331 83 F C 0.933 176.810 175.800 0.129 0.000 1.167 83 F CA -0.267 57.839 58.000 0.176 0.000 1.262 83 F CB 0.336 39.448 39.000 0.186 0.000 1.196 83 F HN 0.320 nan 8.300 nan 0.000 0.583 84 N N 2.711 121.604 118.700 0.322 0.000 2.868 84 N HA 0.131 4.870 4.740 -0.002 0.000 0.252 84 N C -1.232 174.381 175.510 0.170 0.000 1.130 84 N CA -0.085 53.071 53.050 0.176 0.000 1.026 84 N CB -0.444 38.102 38.487 0.099 0.000 1.335 84 N HN 0.669 nan 8.380 nan 0.000 0.516 85 E N 1.546 121.845 120.200 0.166 0.000 2.388 85 E HA 0.296 4.645 4.350 -0.002 0.000 0.280 85 E C -2.572 174.095 176.600 0.112 0.000 1.019 85 E CA -1.577 54.898 56.400 0.124 0.000 0.806 85 E CB 0.983 30.750 29.700 0.113 0.000 1.246 85 E HN -0.037 nan 8.360 nan 0.000 0.443 86 P HA -0.270 nan 4.420 nan 0.000 0.216 86 P C 1.287 178.645 177.300 0.097 0.000 1.157 86 P CA 2.942 66.088 63.100 0.076 0.000 0.880 86 P CB 0.051 31.791 31.700 0.067 0.000 0.791 87 A N -0.331 122.568 122.820 0.131 0.000 1.877 87 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 87 A C 2.348 180.048 177.584 0.194 0.000 1.186 87 A CA 2.213 54.355 52.037 0.174 0.000 0.620 87 A CB -1.623 17.502 19.000 0.208 0.000 0.822 87 A HN 0.206 nan 8.150 nan 0.000 0.443 88 A N -0.350 122.599 122.820 0.214 0.000 1.933 88 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 88 A C 1.832 179.448 177.584 0.053 0.000 1.175 88 A CA 2.166 54.360 52.037 0.261 0.000 0.628 88 A CB -0.718 18.522 19.000 0.400 0.000 0.814 88 A HN 0.532 nan 8.150 nan 0.000 0.444 89 D N -0.903 119.503 120.400 0.009 0.000 2.144 89 D HA -0.122 4.518 4.640 -0.002 0.000 0.200 89 D C 1.776 177.996 176.300 -0.133 0.000 0.978 89 D CA 1.130 55.058 54.000 -0.120 0.000 0.833 89 D CB -0.100 40.669 40.800 -0.052 0.000 0.961 89 D HN 0.289 nan 8.370 nan 0.000 0.470 90 L N 0.309 121.528 121.223 -0.006 0.000 2.093 90 L HA 0.054 4.393 4.340 -0.002 0.000 0.208 90 L C 2.017 178.943 176.870 0.094 0.000 1.085 90 L CA 1.931 56.811 54.840 0.068 0.000 0.755 90 L CB -0.889 41.266 42.059 0.160 0.000 0.904 90 L HN 0.031 nan 8.230 nan 0.000 0.435 91 A N -0.701 122.139 122.820 0.033 0.000 1.972 91 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 91 A C 2.442 179.834 177.584 -0.320 0.000 1.169 91 A CA 1.699 53.617 52.037 -0.199 0.000 0.635 91 A CB -1.124 17.727 19.000 -0.248 0.000 0.810 91 A HN 0.687 nan 8.150 nan 0.000 0.446 92 S N -0.359 114.995 115.700 -0.575 0.000 2.469 92 S HA -0.213 4.256 4.470 -0.002 0.000 0.238 92 S C 1.630 175.961 174.600 -0.449 0.000 0.998 92 S CA 1.361 58.992 58.200 -0.949 0.000 0.957 92 S CB -0.492 61.914 63.200 -1.323 0.000 0.764 92 S HN 0.719 nan 8.310 nan 0.000 0.514 93 Q N -0.827 118.756 119.800 -0.362 0.000 2.389 93 Q HA 0.094 4.433 4.340 -0.002 0.000 0.204 93 Q C 0.669 176.336 176.000 -0.554 0.000 0.944 93 Q CA 0.891 56.416 55.803 -0.462 0.000 0.908 93 Q CB -0.090 28.278 28.738 -0.617 0.000 1.002 93 Q HN 0.842 nan 8.270 nan 0.000 0.493 94 Y N -0.957 119.267 120.300 -0.125 0.000 2.426 94 Y HA 0.175 4.724 4.550 -0.002 0.000 0.249 94 Y C 0.543 176.365 175.900 -0.130 0.000 1.103 94 Y CA -0.639 57.421 58.100 -0.067 0.000 1.256 94 Y CB 1.078 39.573 38.460 0.059 0.000 1.208 94 Y HN -0.140 nan 8.280 nan 0.000 0.519 95 V N -5.096 114.745 119.914 -0.122 0.000 3.040 95 V HA 0.506 4.625 4.120 -0.002 0.000 0.312 95 V C -0.462 175.504 176.094 -0.212 0.000 1.115 95 V CA -1.861 60.234 62.300 -0.341 0.000 0.998 95 V CB 1.502 32.846 31.823 -0.798 0.000 1.042 95 V HN 0.148 nan 8.190 nan 0.000 0.433 96 F N 0.357 120.369 119.950 0.104 0.000 2.969 96 F HA -0.142 4.384 4.527 -0.001 0.000 0.273 96 F C 1.306 177.141 175.800 0.060 0.000 0.986 96 F CA 0.744 58.791 58.000 0.079 0.000 0.926 96 F CB -1.685 37.364 39.000 0.082 0.000 0.887 96 F HN 0.699 nan 8.300 nan 0.000 0.816 97 R N -0.039 120.546 120.500 0.142 0.000 2.210 97 R HA 0.052 4.391 4.340 -0.002 0.000 0.203 97 R C 1.940 178.274 176.300 0.056 0.000 1.010 97 R CA 1.114 57.252 56.100 0.063 0.000 1.008 97 R CB -0.248 30.059 30.300 0.012 0.000 0.923 97 R HN 0.513 nan 8.270 nan 0.000 0.469 98 S N 0.177 115.924 115.700 0.078 0.000 2.650 98 S HA 0.235 4.704 4.470 -0.002 0.000 0.219 98 S C 0.873 175.501 174.600 0.046 0.000 0.960 98 S CA -0.212 58.020 58.200 0.054 0.000 0.925 98 S CB 0.042 63.278 63.200 0.061 0.000 0.775 98 S HN 0.211 nan 8.310 nan 0.000 0.525 99 A N 1.714 124.570 122.820 0.060 0.000 2.462 99 A HA 0.431 4.750 4.320 -0.002 0.000 0.243 99 A C 1.250 178.824 177.584 -0.016 0.000 1.076 99 A CA -0.489 51.557 52.037 0.015 0.000 0.773 99 A CB 0.144 19.153 19.000 0.014 0.000 1.010 99 A HN 0.506 nan 8.150 nan 0.000 0.493 100 R N 0.275 120.752 120.500 -0.038 0.000 2.161 100 R HA 0.050 4.389 4.340 -0.002 0.000 0.213 100 R C 0.752 177.012 176.300 -0.067 0.000 1.055 100 R CA 1.002 57.077 56.100 -0.043 0.000 0.996 100 R CB 0.092 30.370 30.300 -0.036 0.000 0.901 100 R HN 0.770 nan 8.270 nan 0.000 0.456 101 R N 0.250 120.688 120.500 -0.103 0.000 2.626 101 R HA 0.222 4.561 4.340 -0.002 0.000 0.274 101 R C -1.853 174.327 176.300 -0.200 0.000 1.031 101 R CA -0.737 55.277 56.100 -0.143 0.000 0.898 101 R CB 1.472 31.676 30.300 -0.160 0.000 1.222 101 R HN -0.135 nan 8.270 nan 0.000 0.455 102 K N 5.658 125.948 120.400 -0.183 0.000 2.426 102 K HA 0.419 4.738 4.320 -0.002 0.000 0.254 102 K C -1.354 175.107 176.600 -0.232 0.000 0.936 102 K CA -0.565 55.614 56.287 -0.180 0.000 0.801 102 K CB 1.236 33.709 32.500 -0.045 0.000 1.139 102 K HN 0.529 nan 8.250 nan 0.000 0.424 103 I N 3.000 123.350 120.570 -0.366 0.000 2.433 103 I HA 0.203 4.373 4.170 -0.002 0.000 0.292 103 I C -0.336 175.675 176.117 -0.176 0.000 1.001 103 I CA -0.846 60.251 61.300 -0.339 0.000 1.119 103 I CB 2.358 40.015 38.000 -0.571 0.000 1.289 103 I HN 0.576 nan 8.210 nan 0.000 0.438 104 T N 6.973 121.467 114.554 -0.100 0.000 2.744 104 T HA 0.464 4.813 4.350 -0.002 0.000 0.291 104 T C 0.097 174.763 174.700 -0.058 0.000 0.957 104 T CA -0.480 61.602 62.100 -0.029 0.000 1.002 104 T CB 0.521 69.383 68.868 -0.009 0.000 0.919 104 T HN 0.253 nan 8.240 nan 0.000 0.468 105 L N 5.874 127.048 121.223 -0.082 0.000 2.461 105 L HA 0.213 4.552 4.340 -0.002 0.000 0.272 105 L C -1.027 175.653 176.870 -0.317 0.000 1.197 105 L CA -1.555 53.145 54.840 -0.234 0.000 0.836 105 L CB 0.356 42.184 42.059 -0.384 0.000 1.105 105 L HN 0.439 nan 8.230 nan 0.000 0.477 106 P HA 0.001 nan 4.420 nan 0.000 0.259 106 P C -1.366 175.849 177.300 -0.141 0.000 1.480 106 P CA 0.461 63.430 63.100 -0.218 0.000 0.842 106 P CB -0.316 31.346 31.700 -0.062 0.000 1.513 107 Y N -3.499 116.918 120.300 0.195 0.000 2.641 107 Y HA 0.510 5.061 4.550 0.001 0.000 0.333 107 Y C 0.032 176.087 175.900 0.259 0.000 1.174 107 Y CA -2.099 56.112 58.100 0.186 0.000 1.057 107 Y CB -0.133 38.426 38.460 0.165 0.000 1.322 107 Y HN -0.158 nan 8.280 nan 0.000 0.457 108 S N -0.377 115.524 115.700 0.335 0.000 2.634 108 S HA 0.525 4.994 4.470 -0.002 0.000 0.261 108 S C 0.974 175.485 174.600 -0.149 0.000 1.271 108 S CA -0.148 58.136 58.200 0.140 0.000 0.985 108 S CB 0.982 64.199 63.200 0.029 0.000 0.968 108 S HN 1.474 nan 8.310 nan 0.000 0.568 109 G N 0.077 108.395 108.800 -0.803 0.000 3.181 109 G HA2 0.128 4.087 3.960 -0.002 0.000 0.219 109 G HA3 0.128 4.087 3.960 -0.002 0.000 0.219 109 G C 0.182 174.615 174.900 -0.778 0.000 1.182 109 G CA -0.443 43.759 45.100 -1.497 0.000 0.791 109 G HN 0.914 nan 8.290 nan 0.000 0.537 110 N N -1.441 116.980 118.700 -0.464 0.000 2.518 110 N HA 0.210 4.949 4.740 -0.002 0.000 0.283 110 N C 0.731 176.103 175.510 -0.229 0.000 1.119 110 N CA -0.782 52.042 53.050 -0.376 0.000 0.983 110 N CB 0.931 39.291 38.487 -0.212 0.000 1.139 110 N HN 0.008 nan 8.380 nan 0.000 0.465 111 Y N -0.004 120.218 120.300 -0.131 0.000 2.133 111 Y HA -0.308 4.239 4.550 -0.004 0.000 0.279 111 Y C 2.234 178.090 175.900 -0.074 0.000 1.209 111 Y CA 1.801 59.849 58.100 -0.086 0.000 1.152 111 Y CB -0.413 38.017 38.460 -0.050 0.000 0.961 111 Y HN 0.733 nan 8.280 nan 0.000 0.512 112 E N -0.266 120.002 120.200 0.113 0.000 2.038 112 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 112 E C 2.432 179.041 176.600 0.014 0.000 1.000 112 E CA 1.116 57.548 56.400 0.053 0.000 0.803 112 E CB 0.015 29.741 29.700 0.042 0.000 0.750 112 E HN 0.252 nan 8.360 nan 0.000 0.448 113 R N 0.418 120.913 120.500 -0.009 0.000 2.075 113 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 113 R C 2.531 178.771 176.300 -0.100 0.000 1.126 113 R CA 0.598 56.689 56.100 -0.014 0.000 0.963 113 R CB -0.911 29.406 30.300 0.029 0.000 0.858 113 R HN 0.295 nan 8.270 nan 0.000 0.435 114 L N 0.792 121.930 121.223 -0.142 0.000 2.131 114 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 114 L C 2.317 179.100 176.870 -0.145 0.000 1.092 114 L CA 1.387 56.088 54.840 -0.231 0.000 0.759 114 L CB -0.273 41.710 42.059 -0.127 0.000 0.903 114 L HN 0.259 nan 8.230 nan 0.000 0.435 115 Q N -0.514 119.255 119.800 -0.051 0.000 2.245 115 Q HA -0.072 4.267 4.340 -0.002 0.000 0.201 115 Q C 2.250 178.228 176.000 -0.037 0.000 0.955 115 Q CA 0.916 56.703 55.803 -0.028 0.000 0.870 115 Q CB 0.166 28.905 28.738 0.002 0.000 0.945 115 Q HN 0.550 nan 8.270 nan 0.000 0.461 116 I N 0.576 121.124 120.570 -0.038 0.000 2.193 116 I HA -0.206 3.963 4.170 -0.002 0.000 0.240 116 I C 2.365 178.467 176.117 -0.025 0.000 1.084 116 I CA 0.944 62.234 61.300 -0.018 0.000 1.365 116 I CB -0.391 37.612 38.000 0.004 0.000 1.064 116 I HN 0.130 nan 8.210 nan 0.000 0.410 117 A N 0.674 123.453 122.820 -0.067 0.000 2.019 117 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 117 A C 2.375 179.924 177.584 -0.058 0.000 1.164 117 A CA 1.726 53.729 52.037 -0.057 0.000 0.644 117 A CB -0.559 18.318 19.000 -0.206 0.000 0.805 117 A HN 0.452 nan 8.150 nan 0.000 0.449 118 A N -2.181 120.587 122.820 -0.087 0.000 2.178 118 A HA 0.409 4.728 4.320 -0.002 0.000 0.211 118 A C 1.971 179.538 177.584 -0.029 0.000 1.157 118 A CA 1.229 53.233 52.037 -0.056 0.000 0.780 118 A CB -0.714 18.248 19.000 -0.063 0.000 0.828 118 A HN 1.794 nan 8.150 nan 0.000 0.476 119 G N -0.860 107.926 108.800 -0.023 0.000 2.184 119 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.264 119 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.264 119 G C 0.156 175.048 174.900 -0.013 0.000 0.975 119 G CA 0.814 45.907 45.100 -0.012 0.000 0.642 119 G HN 0.657 nan 8.290 nan 0.000 0.536 120 K N 0.645 121.034 120.400 -0.018 0.000 2.469 120 K HA 0.573 4.892 4.320 -0.002 0.000 0.254 120 K C -2.913 173.676 176.600 -0.018 0.000 0.939 120 K CA -2.047 54.230 56.287 -0.016 0.000 0.812 120 K CB 3.299 35.789 32.500 -0.017 0.000 1.301 120 K HN 0.036 nan 8.250 nan 0.000 0.433 121 P HA 0.126 nan 4.420 nan 0.000 0.279 121 P C -0.265 177.016 177.300 -0.032 0.000 1.252 121 P CA -0.583 62.502 63.100 -0.025 0.000 0.811 121 P CB 0.838 32.522 31.700 -0.027 0.000 1.035 122 R N 0.862 121.333 120.500 -0.048 0.000 2.339 122 R HA -0.058 4.281 4.340 -0.002 0.000 0.199 122 R C 0.545 176.811 176.300 -0.057 0.000 1.018 122 R CA 1.018 57.086 56.100 -0.054 0.000 1.036 122 R CB -0.578 29.670 30.300 -0.087 0.000 0.899 122 R HN 0.296 nan 8.270 nan 0.000 0.473 123 E N 1.592 121.759 120.200 -0.055 0.000 2.204 123 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 123 E C 0.946 177.526 176.600 -0.033 0.000 0.989 123 E CA 1.124 57.496 56.400 -0.046 0.000 0.824 123 E CB 0.133 29.808 29.700 -0.041 0.000 0.756 123 E HN 0.287 nan 8.360 nan 0.000 0.477 124 K N -0.225 120.158 120.400 -0.029 0.000 2.372 124 K HA 0.268 4.587 4.320 -0.002 0.000 0.200 124 K C -0.367 176.220 176.600 -0.021 0.000 1.022 124 K CA -0.008 56.265 56.287 -0.023 0.000 1.125 124 K CB 0.636 33.124 32.500 -0.020 0.000 0.855 124 K HN 0.040 nan 8.250 nan 0.000 0.524 125 I N 2.306 122.863 120.570 -0.022 0.000 2.339 125 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 125 I C -2.436 173.669 176.117 -0.020 0.000 0.994 125 I CA -2.696 58.593 61.300 -0.018 0.000 1.191 125 I CB 1.489 39.481 38.000 -0.013 0.000 1.343 125 I HN -0.226 nan 8.210 nan 0.000 0.458 126 P HA 0.269 nan 4.420 nan 0.000 0.276 126 P C -0.680 176.606 177.300 -0.024 0.000 1.230 126 P CA -0.087 62.999 63.100 -0.023 0.000 0.776 126 P CB 0.584 32.271 31.700 -0.022 0.000 0.888 127 I N -0.312 120.240 120.570 -0.030 0.000 3.023 127 I HA 0.988 5.157 4.170 -0.002 0.000 0.312 127 I C 0.255 176.339 176.117 -0.055 0.000 1.056 127 I CA -0.942 60.338 61.300 -0.033 0.000 1.033 127 I CB 2.190 40.175 38.000 -0.025 0.000 1.233 127 I HN 0.555 nan 8.210 nan 0.000 0.462 128 G N 1.347 110.103 108.800 -0.072 0.000 2.369 128 G HA2 0.088 4.047 3.960 -0.002 0.000 0.293 128 G HA3 0.088 4.047 3.960 -0.002 0.000 0.293 128 G C -0.299 174.531 174.900 -0.116 0.000 1.301 128 G CA -0.626 44.404 45.100 -0.118 0.000 0.913 128 G HN 0.678 nan 8.290 nan 0.000 0.540 129 L N 0.242 121.373 121.223 -0.154 0.000 2.156 129 L HA 0.033 4.372 4.340 -0.002 0.000 0.208 129 L C -0.352 176.502 176.870 -0.026 0.000 1.095 129 L CA 1.438 56.226 54.840 -0.086 0.000 0.770 129 L CB -0.919 41.078 42.059 -0.104 0.000 0.914 129 L HN 0.339 nan 8.230 nan 0.000 0.439 130 P HA -0.120 nan 4.420 nan 0.000 0.217 130 P C 1.507 178.796 177.300 -0.018 0.000 1.150 130 P CA 1.517 64.607 63.100 -0.017 0.000 0.832 130 P CB 0.066 31.756 31.700 -0.017 0.000 0.787 131 A N -0.757 122.049 122.820 -0.025 0.000 1.969 131 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 131 A C 2.060 179.636 177.584 -0.013 0.000 1.169 131 A CA 1.200 53.224 52.037 -0.021 0.000 0.635 131 A CB -1.541 17.444 19.000 -0.025 0.000 0.810 131 A HN 0.141 nan 8.150 nan 0.000 0.445 132 L N 0.414 121.637 121.223 -0.000 0.000 2.056 132 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 132 L C 1.897 178.775 176.870 0.014 0.000 1.078 132 L CA 2.724 57.578 54.840 0.022 0.000 0.749 132 L CB -0.756 41.346 42.059 0.072 0.000 0.901 132 L HN 0.497 nan 8.230 nan 0.000 0.433 133 D N -1.798 118.614 120.400 0.020 0.000 2.149 133 D HA -0.252 4.387 4.640 -0.002 0.000 0.198 133 D C 2.105 178.403 176.300 -0.003 0.000 0.990 133 D CA 1.640 55.652 54.000 0.020 0.000 0.839 133 D CB -0.034 40.790 40.800 0.040 0.000 0.948 133 D HN 0.419 nan 8.370 nan 0.000 0.460 134 T N -1.659 112.887 114.554 -0.014 0.000 2.942 134 T HA 0.062 4.411 4.350 -0.002 0.000 0.265 134 T C 1.904 176.578 174.700 -0.042 0.000 1.062 134 T CA 1.401 63.486 62.100 -0.024 0.000 1.139 134 T CB -0.477 68.376 68.868 -0.024 0.000 0.883 134 T HN 0.193 nan 8.240 nan 0.000 0.468 135 A N 1.338 124.130 122.820 -0.047 0.000 1.877 135 A HA 0.051 4.370 4.320 -0.002 0.000 0.216 135 A C 2.280 179.795 177.584 -0.116 0.000 1.186 135 A CA 1.641 53.633 52.037 -0.075 0.000 0.620 135 A CB -0.890 18.073 19.000 -0.062 0.000 0.822 135 A HN 0.624 nan 8.150 nan 0.000 0.443 136 I N -0.247 120.262 120.570 -0.101 0.000 2.151 136 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 136 I C 2.775 178.811 176.117 -0.135 0.000 1.080 136 I CA 1.663 62.885 61.300 -0.131 0.000 1.339 136 I CB -0.385 37.561 38.000 -0.090 0.000 1.039 136 I HN 0.245 nan 8.210 nan 0.000 0.409 137 S N -0.079 115.568 115.700 -0.089 0.000 2.370 137 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 137 S C 2.030 176.573 174.600 -0.095 0.000 1.033 137 S CA 2.058 60.210 58.200 -0.080 0.000 1.011 137 S CB -0.373 62.808 63.200 -0.031 0.000 0.852 137 S HN 0.474 nan 8.310 nan 0.000 0.457 138 T N 2.160 116.662 114.554 -0.086 0.000 2.915 138 T HA 0.105 4.454 4.350 -0.002 0.000 0.269 138 T C 1.476 176.104 174.700 -0.120 0.000 1.071 138 T CA 0.738 62.791 62.100 -0.078 0.000 1.132 138 T CB -0.198 68.627 68.868 -0.073 0.000 0.878 138 T HN 0.280 nan 8.240 nan 0.000 0.479 139 L N 0.126 121.236 121.223 -0.189 0.000 2.509 139 L HA 0.229 4.569 4.340 -0.002 0.000 0.222 139 L C 2.027 178.776 176.870 -0.201 0.000 1.123 139 L CA 0.281 54.969 54.840 -0.253 0.000 0.856 139 L CB -0.314 41.456 42.059 -0.482 0.000 0.985 139 L HN 0.241 nan 8.230 nan 0.000 0.456 140 L N -0.934 120.145 121.223 -0.241 0.000 2.201 140 L HA -0.109 4.230 4.340 -0.002 0.000 0.212 140 L C 0.226 176.870 176.870 -0.377 0.000 1.105 140 L CA 0.911 55.545 54.840 -0.343 0.000 0.775 140 L CB -0.219 41.526 42.059 -0.523 0.000 0.913 140 L HN 0.339 nan 8.230 nan 0.000 0.440 141 H N -2.300 116.773 119.070 0.005 0.000 2.860 141 H HA 0.181 4.735 4.556 -0.003 0.000 0.312 141 H C -0.828 174.532 175.328 0.052 0.000 0.995 141 H CA -1.015 55.062 56.048 0.049 0.000 1.311 141 H CB 0.798 30.579 29.762 0.032 0.000 1.478 141 H HN -0.112 nan 8.280 nan 0.000 0.508 142 Y N 3.097 123.446 120.300 0.083 0.000 3.059 142 Y HA -0.065 4.487 4.550 0.003 0.000 0.343 142 Y C 0.033 175.961 175.900 0.046 0.000 1.273 142 Y CA 0.819 58.939 58.100 0.032 0.000 1.572 142 Y CB 0.287 38.843 38.460 0.160 0.000 1.228 142 Y HN 0.736 nan 8.280 nan 0.000 0.610 143 D N 3.030 122.991 120.400 -0.731 0.000 2.227 143 D HA 0.004 4.643 4.640 -0.002 0.000 0.176 143 D C 0.376 176.382 176.300 -0.491 0.000 1.228 143 D CA 0.382 54.018 54.000 -0.607 0.000 1.043 143 D CB -0.041 40.618 40.800 -0.234 0.000 1.758 143 D HN 0.484 nan 8.370 nan 0.000 0.544 144 S N 1.198 116.554 115.700 -0.574 0.000 2.387 144 S HA -0.194 4.275 4.470 -0.002 0.000 0.230 144 S C 1.659 176.316 174.600 0.095 0.000 1.035 144 S CA 1.848 59.998 58.200 -0.083 0.000 1.014 144 S CB -0.323 62.904 63.200 0.045 0.000 0.836 144 S HN 0.441 nan 8.310 nan 0.000 0.466 145 T N 2.333 116.888 114.554 0.001 0.000 2.812 145 T HA 0.218 4.567 4.350 -0.002 0.000 0.264 145 T C 2.229 176.922 174.700 -0.010 0.000 1.042 145 T CA 1.195 63.305 62.100 0.018 0.000 1.140 145 T CB -0.673 68.192 68.868 -0.005 0.000 0.870 145 T HN 0.627 nan 8.240 nan 0.000 0.445 146 A N 1.308 124.102 122.820 -0.043 0.000 1.929 146 A HA 0.321 4.640 4.320 -0.002 0.000 0.216 146 A C 2.592 180.153 177.584 -0.039 0.000 1.176 146 A CA 1.500 53.510 52.037 -0.046 0.000 0.628 146 A CB -0.922 18.042 19.000 -0.060 0.000 0.816 146 A HN 0.474 nan 8.150 nan 0.000 0.444 147 A N 0.021 122.825 122.820 -0.025 0.000 1.933 147 A HA 0.180 4.499 4.320 -0.002 0.000 0.218 147 A C 2.459 180.072 177.584 0.048 0.000 1.175 147 A CA 1.901 53.940 52.037 0.003 0.000 0.628 147 A CB -0.902 18.140 19.000 0.071 0.000 0.814 147 A HN 0.976 nan 8.150 nan 0.000 0.444 148 A N -0.362 122.491 122.820 0.056 0.000 1.877 148 A HA 0.095 4.414 4.320 -0.002 0.000 0.216 148 A C 2.417 179.974 177.584 -0.045 0.000 1.186 148 A CA 2.005 53.998 52.037 -0.073 0.000 0.620 148 A CB -1.395 17.462 19.000 -0.238 0.000 0.822 148 A HN 0.706 nan 8.150 nan 0.000 0.443 149 G N -0.658 108.121 108.800 -0.035 0.000 2.404 149 G HA2 0.030 3.989 3.960 -0.002 0.000 0.215 149 G HA3 0.030 3.989 3.960 -0.002 0.000 0.215 149 G C 1.761 176.649 174.900 -0.019 0.000 1.174 149 G CA 1.426 46.511 45.100 -0.025 0.000 0.780 149 G HN 0.823 nan 8.290 nan 0.000 0.537 150 A N 0.493 123.292 122.820 -0.036 0.000 1.940 150 A HA 0.078 4.397 4.320 -0.002 0.000 0.219 150 A C 2.417 179.972 177.584 -0.048 0.000 1.176 150 A CA 1.301 53.304 52.037 -0.057 0.000 0.631 150 A CB -0.361 18.576 19.000 -0.104 0.000 0.814 150 A HN 0.366 nan 8.150 nan 0.000 0.446 151 L N -0.879 120.332 121.223 -0.020 0.000 2.156 151 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 151 L C 2.433 179.342 176.870 0.064 0.000 1.095 151 L CA 0.597 55.456 54.840 0.031 0.000 0.770 151 L CB -0.420 41.726 42.059 0.146 0.000 0.914 151 L HN 0.347 nan 8.230 nan 0.000 0.439 152 L N -1.024 120.236 121.223 0.063 0.000 2.083 152 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 152 L C 2.467 179.399 176.870 0.105 0.000 1.083 152 L CA 0.814 55.722 54.840 0.114 0.000 0.752 152 L CB -0.412 41.706 42.059 0.099 0.000 0.899 152 L HN 0.068 nan 8.230 nan 0.000 0.433 153 V N -0.338 119.607 119.914 0.052 0.000 2.323 153 V HA -0.265 3.854 4.120 -0.002 0.000 0.244 153 V C 2.317 178.442 176.094 0.052 0.000 1.041 153 V CA 1.467 63.791 62.300 0.039 0.000 1.025 153 V CB -0.315 31.513 31.823 0.008 0.000 0.656 153 V HN 0.307 nan 8.190 nan 0.000 0.451 154 L N 0.007 121.252 121.223 0.036 0.000 2.083 154 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 154 L C 2.209 179.130 176.870 0.085 0.000 1.083 154 L CA 1.942 56.809 54.840 0.045 0.000 0.752 154 L CB -0.450 41.602 42.059 -0.011 0.000 0.899 154 L HN 0.208 nan 8.230 nan 0.000 0.433 155 I N -1.105 119.520 120.570 0.090 0.000 2.252 155 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 155 I C 2.421 178.612 176.117 0.124 0.000 1.102 155 I CA 1.323 62.681 61.300 0.095 0.000 1.385 155 I CB -0.827 37.203 38.000 0.050 0.000 1.064 155 I HN 0.444 nan 8.210 nan 0.000 0.414 156 Q N 0.610 120.499 119.800 0.149 0.000 2.049 156 Q HA -0.146 4.194 4.340 -0.002 0.000 0.198 156 Q C 2.157 178.228 176.000 0.119 0.000 0.971 156 Q CA 2.181 58.070 55.803 0.143 0.000 0.833 156 Q CB -0.227 28.585 28.738 0.124 0.000 0.896 156 Q HN 0.613 nan 8.270 nan 0.000 0.434 157 T N -2.214 112.409 114.554 0.116 0.000 3.098 157 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 157 T C 1.552 176.401 174.700 0.248 0.000 1.145 157 T CA 1.273 63.464 62.100 0.152 0.000 1.092 157 T CB -0.170 68.764 68.868 0.111 0.000 0.908 157 T HN 0.415 nan 8.240 nan 0.000 0.526 158 T N -1.094 113.567 114.554 0.178 0.000 3.463 158 T HA 0.596 4.945 4.350 -0.002 0.000 0.203 158 T C 2.259 176.970 174.700 0.018 0.000 0.955 158 T CA 0.406 62.593 62.100 0.145 0.000 1.230 158 T CB -0.680 68.318 68.868 0.218 0.000 1.392 158 T HN 0.182 nan 8.240 nan 0.000 0.361 159 A N 2.092 124.925 122.820 0.022 0.000 1.873 159 A HA -0.164 4.156 4.320 -0.002 0.000 0.218 159 A C 2.322 179.845 177.584 -0.102 0.000 1.193 159 A CA 2.076 54.080 52.037 -0.054 0.000 0.629 159 A CB -0.994 17.998 19.000 -0.013 0.000 0.826 159 A HN 0.627 nan 8.150 nan 0.000 0.447 160 E N -0.258 119.943 120.200 0.001 0.000 2.153 160 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 160 E C 2.237 178.891 176.600 0.090 0.000 0.988 160 E CA 1.198 57.636 56.400 0.064 0.000 0.811 160 E CB -0.587 29.212 29.700 0.164 0.000 0.746 160 E HN 0.622 nan 8.360 nan 0.000 0.466 161 A N 1.276 124.129 122.820 0.054 0.000 1.968 161 A HA 0.074 4.394 4.320 -0.002 0.000 0.217 161 A C 2.391 179.935 177.584 -0.066 0.000 1.169 161 A CA 1.448 53.514 52.037 0.048 0.000 0.638 161 A CB -0.342 18.715 19.000 0.096 0.000 0.812 161 A HN 0.245 nan 8.150 nan 0.000 0.446 162 A N 0.319 123.048 122.820 -0.152 0.000 1.902 162 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 162 A C 2.231 179.674 177.584 -0.234 0.000 1.181 162 A CA 1.548 53.453 52.037 -0.220 0.000 0.623 162 A CB -0.429 18.427 19.000 -0.239 0.000 0.818 162 A HN 0.548 nan 8.150 nan 0.000 0.443 163 R N -2.169 118.128 120.500 -0.337 0.000 2.115 163 R HA 0.057 4.396 4.340 -0.002 0.000 0.226 163 R C -0.656 175.226 176.300 -0.698 0.000 1.100 163 R CA 0.655 56.391 56.100 -0.607 0.000 0.980 163 R CB -0.083 29.560 30.300 -1.096 0.000 0.875 163 R HN 0.473 nan 8.270 nan 0.000 0.445 164 F N -0.235 119.702 119.950 -0.022 0.000 2.539 164 F HA 0.304 4.830 4.527 -0.001 0.000 0.318 164 F C 0.950 176.782 175.800 0.054 0.000 1.135 164 F CA -1.108 56.927 58.000 0.057 0.000 0.915 164 F CB 1.793 40.858 39.000 0.108 0.000 1.176 164 F HN -0.350 nan 8.300 nan 0.000 0.440 165 K N 1.909 122.445 120.400 0.227 0.000 2.147 165 K HA -0.223 4.096 4.320 -0.002 0.000 0.205 165 K C 1.796 178.498 176.600 0.170 0.000 1.049 165 K CA 1.507 57.879 56.287 0.141 0.000 0.936 165 K CB -0.135 32.430 32.500 0.109 0.000 0.722 165 K HN 0.753 nan 8.250 nan 0.000 0.446 166 Y N 1.268 121.645 120.300 0.129 0.000 2.165 166 Y HA -0.209 4.339 4.550 -0.003 0.000 0.286 166 Y C 1.661 177.602 175.900 0.070 0.000 1.155 166 Y CA 1.673 59.819 58.100 0.078 0.000 1.164 166 Y CB -0.098 38.390 38.460 0.046 0.000 0.978 166 Y HN 0.008 nan 8.280 nan 0.000 0.513 167 I N 0.307 120.939 120.570 0.103 0.000 2.394 167 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 167 I C 2.486 178.603 176.117 -0.001 0.000 1.136 167 I CA 1.665 62.966 61.300 0.002 0.000 1.425 167 I CB -0.454 37.637 38.000 0.152 0.000 1.079 167 I HN 0.367 nan 8.210 nan 0.000 0.425 168 E N 1.131 121.368 120.200 0.060 0.000 2.077 168 E HA -0.301 4.048 4.350 -0.002 0.000 0.193 168 E C 2.135 178.783 176.600 0.080 0.000 0.989 168 E CA 1.411 57.880 56.400 0.116 0.000 0.800 168 E CB 0.002 29.726 29.700 0.040 0.000 0.746 168 E HN 0.491 nan 8.360 nan 0.000 0.452 169 Q N -0.253 119.528 119.800 -0.032 0.000 2.119 169 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 169 Q C 2.346 178.255 176.000 -0.152 0.000 0.972 169 Q CA 1.434 57.190 55.803 -0.079 0.000 0.847 169 Q CB 0.106 28.781 28.738 -0.104 0.000 0.903 169 Q HN 0.290 nan 8.270 nan 0.000 0.433 170 Q N -0.106 119.533 119.800 -0.268 0.000 2.135 170 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 170 Q C 1.917 177.819 176.000 -0.163 0.000 0.981 170 Q CA 0.993 56.639 55.803 -0.261 0.000 0.856 170 Q CB 0.028 28.574 28.738 -0.321 0.000 0.902 170 Q HN 0.450 nan 8.270 nan 0.000 0.425 171 I N 0.199 120.688 120.570 -0.134 0.000 2.716 171 I HA -0.138 4.031 4.170 -0.002 0.000 0.259 171 I C 2.082 178.032 176.117 -0.278 0.000 1.172 171 I CA 0.839 62.010 61.300 -0.215 0.000 1.478 171 I CB -1.009 36.830 38.000 -0.269 0.000 1.104 171 I HN 0.218 nan 8.210 nan 0.000 0.439 172 Q N 0.933 120.646 119.800 -0.145 0.000 2.119 172 Q HA -0.162 4.177 4.340 -0.002 0.000 0.201 172 Q C 1.966 177.891 176.000 -0.125 0.000 0.972 172 Q CA 1.158 56.898 55.803 -0.106 0.000 0.847 172 Q CB -0.014 28.737 28.738 0.021 0.000 0.903 172 Q HN 0.549 nan 8.270 nan 0.000 0.433 173 E N 0.504 120.641 120.200 -0.106 0.000 2.204 173 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 173 E C 0.771 177.313 176.600 -0.097 0.000 0.989 173 E CA 0.569 56.920 56.400 -0.081 0.000 0.824 173 E CB 0.152 29.807 29.700 -0.074 0.000 0.756 173 E HN 0.160 nan 8.360 nan 0.000 0.477 174 R N -0.023 120.392 120.500 -0.141 0.000 2.893 174 R HA 0.256 4.596 4.340 -0.002 0.000 0.317 174 R C 1.010 177.183 176.300 -0.212 0.000 1.239 174 R CA -0.085 55.931 56.100 -0.140 0.000 1.128 174 R CB 0.624 30.849 30.300 -0.125 0.000 1.377 174 R HN 0.020 nan 8.270 nan 0.000 0.583 175 A N -0.147 122.480 122.820 -0.321 0.000 2.119 175 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 175 A C 0.674 177.883 177.584 -0.626 0.000 1.152 175 A CA 0.960 52.672 52.037 -0.543 0.000 0.708 175 A CB 0.025 18.566 19.000 -0.765 0.000 0.805 175 A HN 0.396 nan 8.150 nan 0.000 0.460 176 Y N -1.848 118.437 120.300 -0.024 0.000 2.610 176 Y HA 0.405 4.954 4.550 -0.002 0.000 0.254 176 Y C 0.560 176.442 175.900 -0.031 0.000 1.110 176 Y CA -0.484 57.603 58.100 -0.022 0.000 1.238 176 Y CB 0.590 39.042 38.460 -0.013 0.000 1.322 176 Y HN 0.175 nan 8.280 nan 0.000 0.547 177 R N 1.059 121.594 120.500 0.058 0.000 2.522 177 R HA 0.251 4.590 4.340 -0.002 0.000 0.283 177 R C -1.771 174.519 176.300 -0.017 0.000 1.074 177 R CA -0.452 55.664 56.100 0.026 0.000 0.925 177 R CB 1.307 31.629 30.300 0.035 0.000 1.205 177 R HN -0.030 nan 8.270 nan 0.000 0.436 178 D N 2.359 122.747 120.400 -0.020 0.000 2.313 178 D HA 0.220 4.859 4.640 -0.002 0.000 0.247 178 D C -0.512 175.771 176.300 -0.028 0.000 1.094 178 D CA 0.346 54.326 54.000 -0.033 0.000 0.925 178 D CB 1.484 42.267 40.800 -0.029 0.000 1.188 178 D HN 0.460 nan 8.370 nan 0.000 0.430 179 E N 0.408 120.587 120.200 -0.034 0.000 2.347 179 E HA 0.243 4.592 4.350 -0.002 0.000 0.285 179 E C -0.701 175.880 176.600 -0.030 0.000 0.925 179 E CA -0.747 55.636 56.400 -0.029 0.000 0.779 179 E CB 1.875 31.558 29.700 -0.029 0.000 1.233 179 E HN 0.244 nan 8.360 nan 0.000 0.414 180 V N 1.905 121.805 119.914 -0.025 0.000 3.061 180 V HA 0.256 4.375 4.120 -0.002 0.000 0.306 180 V C -2.112 173.966 176.094 -0.027 0.000 1.118 180 V CA -0.838 61.446 62.300 -0.025 0.000 1.231 180 V CB -0.201 31.608 31.823 -0.023 0.000 0.956 180 V HN 0.568 nan 8.190 nan 0.000 0.499 181 P HA 0.228 nan 4.420 nan 0.000 0.274 181 P C -0.166 177.126 177.300 -0.013 0.000 1.231 181 P CA -0.119 62.967 63.100 -0.025 0.000 0.790 181 P CB 1.059 32.739 31.700 -0.032 0.000 0.951 182 S N 0.550 116.256 115.700 0.011 0.000 2.603 182 S HA 0.127 4.596 4.470 -0.002 0.000 0.268 182 S C 1.498 176.107 174.600 0.014 0.000 1.317 182 S CA -0.382 57.835 58.200 0.028 0.000 1.012 182 S CB 0.230 63.478 63.200 0.080 0.000 0.926 182 S HN 0.408 nan 8.310 nan 0.000 0.539 183 S N 1.285 116.983 115.700 -0.002 0.000 2.383 183 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 183 S C 2.223 176.799 174.600 -0.041 0.000 1.030 183 S CA 1.251 59.435 58.200 -0.026 0.000 1.002 183 S CB -1.055 62.128 63.200 -0.028 0.000 0.829 183 S HN 0.881 nan 8.310 nan 0.000 0.467 184 A N 1.119 123.920 122.820 -0.033 0.000 1.865 184 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 184 A C 2.348 179.881 177.584 -0.084 0.000 1.191 184 A CA 2.234 54.206 52.037 -0.108 0.000 0.623 184 A CB -1.543 17.339 19.000 -0.196 0.000 0.826 184 A HN 0.463 nan 8.150 nan 0.000 0.444 185 T N 0.338 114.938 114.554 0.076 0.000 2.665 185 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 185 T C 1.768 176.430 174.700 -0.063 0.000 1.035 185 T CA 1.813 63.956 62.100 0.073 0.000 1.151 185 T CB -0.471 68.453 68.868 0.093 0.000 0.862 185 T HN 0.429 nan 8.240 nan 0.000 0.438 186 I N 1.267 121.793 120.570 -0.073 0.000 2.353 186 I HA -0.139 4.030 4.170 -0.002 0.000 0.248 186 I C 2.733 178.781 176.117 -0.114 0.000 1.119 186 I CA 1.309 62.539 61.300 -0.117 0.000 1.417 186 I CB -0.342 37.590 38.000 -0.112 0.000 1.078 186 I HN 0.317 nan 8.210 nan 0.000 0.421 187 S N 0.714 116.353 115.700 -0.102 0.000 2.428 187 S HA -0.096 4.373 4.470 -0.002 0.000 0.230 187 S C 1.963 176.498 174.600 -0.108 0.000 1.014 187 S CA 0.478 58.627 58.200 -0.085 0.000 0.957 187 S CB -0.308 62.846 63.200 -0.077 0.000 0.784 187 S HN 0.243 nan 8.310 nan 0.000 0.499 188 L N 2.159 123.256 121.223 -0.211 0.000 1.988 188 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 188 L C 2.601 179.311 176.870 -0.267 0.000 1.071 188 L CA 1.930 56.514 54.840 -0.426 0.000 0.744 188 L CB -1.227 40.388 42.059 -0.739 0.000 0.893 188 L HN 0.363 nan 8.230 nan 0.000 0.433 189 E N -0.615 119.494 120.200 -0.152 0.000 2.114 189 E HA -0.266 4.083 4.350 -0.002 0.000 0.199 189 E C 1.736 178.451 176.600 0.191 0.000 1.008 189 E CA 1.435 57.889 56.400 0.091 0.000 0.810 189 E CB -0.201 29.487 29.700 -0.020 0.000 0.739 189 E HN 0.514 nan 8.360 nan 0.000 0.456 190 N N -0.094 118.654 118.700 0.080 0.000 2.396 190 N HA -0.024 4.715 4.740 -0.002 0.000 0.180 190 N C 1.276 176.887 175.510 0.169 0.000 1.028 190 N CA 0.623 53.743 53.050 0.117 0.000 0.893 190 N CB 0.205 38.714 38.487 0.036 0.000 0.967 190 N HN -0.040 nan 8.380 nan 0.000 0.440 191 S N -0.378 115.427 115.700 0.175 0.000 2.556 191 S HA 0.014 4.483 4.470 -0.002 0.000 0.216 191 S C 1.199 175.994 174.600 0.325 0.000 0.970 191 S CA -0.596 57.720 58.200 0.193 0.000 0.912 191 S CB 0.105 63.380 63.200 0.125 0.000 0.790 191 S HN 0.438 nan 8.310 nan 0.000 0.504 192 W N 2.954 124.424 121.300 0.283 0.000 2.305 192 W HA -0.223 4.436 4.660 -0.002 0.000 0.308 192 W C 2.272 178.873 176.519 0.135 0.000 1.226 192 W CA 1.421 58.946 57.345 0.300 0.000 1.253 192 W CB -0.756 28.880 29.460 0.293 0.000 1.146 192 W HN 0.202 nan 8.180 nan 0.000 0.507 193 S N -0.323 115.430 115.700 0.088 0.000 2.344 193 S HA -0.112 4.357 4.470 -0.002 0.000 0.217 193 S C 2.052 176.569 174.600 -0.138 0.000 1.033 193 S CA 1.788 59.916 58.200 -0.121 0.000 1.017 193 S CB -1.312 61.900 63.200 0.020 0.000 0.941 193 S HN 0.445 nan 8.310 nan 0.000 0.430 194 G N 1.702 110.479 108.800 -0.038 0.000 2.491 194 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 194 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 194 G C 1.391 176.216 174.900 -0.125 0.000 1.180 194 G CA 0.985 46.048 45.100 -0.061 0.000 0.774 194 G HN 0.427 nan 8.290 nan 0.000 0.562 195 L N 0.465 121.651 121.223 -0.063 0.000 2.012 195 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 195 L C 3.266 180.008 176.870 -0.212 0.000 1.073 195 L CA 1.374 56.161 54.840 -0.088 0.000 0.748 195 L CB -0.428 41.697 42.059 0.110 0.000 0.891 195 L HN 0.208 nan 8.230 nan 0.000 0.431 196 S N -0.499 115.040 115.700 -0.268 0.000 2.359 196 S HA -0.270 4.200 4.470 -0.002 0.000 0.224 196 S C 1.976 176.406 174.600 -0.283 0.000 1.035 196 S CA 1.698 59.690 58.200 -0.348 0.000 1.018 196 S CB -0.180 62.655 63.200 -0.608 0.000 0.876 196 S HN 0.313 nan 8.310 nan 0.000 0.448 197 K N 0.583 120.822 120.400 -0.268 0.000 2.025 197 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 197 K C 2.302 178.743 176.600 -0.265 0.000 1.049 197 K CA 1.061 57.214 56.287 -0.223 0.000 0.933 197 K CB -0.079 32.315 32.500 -0.177 0.000 0.714 197 K HN 0.142 nan 8.250 nan 0.000 0.438 198 Q N 0.713 120.273 119.800 -0.400 0.000 2.096 198 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 198 Q C 2.152 177.724 176.000 -0.714 0.000 0.982 198 Q CA 1.430 56.830 55.803 -0.672 0.000 0.850 198 Q CB -0.256 27.777 28.738 -1.176 0.000 0.901 198 Q HN 0.455 nan 8.270 nan 0.000 0.422 199 I N 0.573 120.809 120.570 -0.557 0.000 2.226 199 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 199 I C 2.383 178.508 176.117 0.013 0.000 1.100 199 I CA 1.244 62.443 61.300 -0.168 0.000 1.374 199 I CB -0.277 37.710 38.000 -0.020 0.000 1.057 199 I HN 0.248 nan 8.210 nan 0.000 0.413 200 Q N 0.065 119.826 119.800 -0.065 0.000 2.119 200 Q HA -0.161 4.178 4.340 -0.002 0.000 0.201 200 Q C 2.106 178.101 176.000 -0.008 0.000 0.972 200 Q CA 1.130 56.919 55.803 -0.023 0.000 0.847 200 Q CB -0.055 28.637 28.738 -0.077 0.000 0.903 200 Q HN 0.317 nan 8.270 nan 0.000 0.433 201 L N -0.097 121.092 121.223 -0.057 0.000 2.456 201 L HA -0.049 4.290 4.340 -0.002 0.000 0.224 201 L C 1.841 178.734 176.870 0.039 0.000 1.148 201 L CA 1.185 56.008 54.840 -0.030 0.000 0.825 201 L CB -0.642 41.374 42.059 -0.071 0.000 0.937 201 L HN 0.135 nan 8.230 nan 0.000 0.450 202 A N -0.981 121.897 122.820 0.098 0.000 2.132 202 A HA -0.099 4.220 4.320 -0.002 0.000 0.213 202 A C 2.039 179.807 177.584 0.307 0.000 1.154 202 A CA 0.535 52.693 52.037 0.202 0.000 0.753 202 A CB -0.350 18.799 19.000 0.248 0.000 0.826 202 A HN 0.593 nan 8.150 nan 0.000 0.469 203 Q N -0.635 119.351 119.800 0.310 0.000 2.488 203 Q HA 0.046 4.385 4.340 -0.002 0.000 0.211 203 Q C 1.105 177.154 176.000 0.081 0.000 0.967 203 Q CA 1.181 57.096 55.803 0.185 0.000 0.926 203 Q CB -0.231 28.455 28.738 -0.086 0.000 0.992 203 Q HN 0.385 nan 8.270 nan 0.000 0.506 204 G N 0.537 109.385 108.800 0.080 0.000 3.228 204 G HA2 0.010 3.969 3.960 -0.002 0.000 0.245 204 G HA3 0.010 3.969 3.960 -0.002 0.000 0.245 204 G C 0.284 175.219 174.900 0.059 0.000 1.051 204 G CA -0.290 44.837 45.100 0.046 0.000 0.809 204 G HN 0.279 nan 8.290 nan 0.000 0.531 205 N N 1.157 119.911 118.700 0.090 0.000 2.480 205 N HA 0.105 4.844 4.740 -0.002 0.000 0.281 205 N C 0.587 176.151 175.510 0.090 0.000 1.381 205 N CA -0.448 52.650 53.050 0.080 0.000 0.903 205 N CB -0.199 38.334 38.487 0.078 0.000 1.274 205 N HN -0.004 nan 8.380 nan 0.000 0.505 206 N N 0.238 119.001 118.700 0.104 0.000 2.741 206 N HA -0.189 4.550 4.740 -0.002 0.000 0.251 206 N C 0.716 176.281 175.510 0.091 0.000 1.112 206 N CA 1.337 54.445 53.050 0.096 0.000 0.750 206 N CB -1.474 37.044 38.487 0.052 0.000 1.119 206 N HN 0.604 nan 8.380 nan 0.000 0.561 207 G N -2.119 106.762 108.800 0.136 0.000 2.148 207 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.254 207 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.254 207 G C -0.013 174.873 174.900 -0.023 0.000 0.981 207 G CA 0.383 45.457 45.100 -0.043 0.000 0.670 207 G HN 0.474 nan 8.290 nan 0.000 0.528 208 V N 2.074 122.023 119.914 0.058 0.000 2.407 208 V HA 0.564 4.684 4.120 -0.002 0.000 0.278 208 V C 0.646 176.873 176.094 0.221 0.000 1.037 208 V CA -1.094 61.242 62.300 0.060 0.000 0.900 208 V CB 0.907 32.747 31.823 0.028 0.000 0.983 208 V HN 0.173 nan 8.190 nan 0.000 0.459 209 F N 5.118 125.044 119.950 -0.039 0.000 2.572 209 F HA 0.267 4.793 4.527 -0.002 0.000 0.370 209 F C 1.710 177.501 175.800 -0.015 0.000 1.103 209 F CA -0.397 57.587 58.000 -0.026 0.000 1.286 209 F CB 0.327 39.309 39.000 -0.029 0.000 1.105 209 F HN 0.505 nan 8.300 nan 0.000 0.583 210 R N 0.785 121.369 120.500 0.139 0.000 2.080 210 R HA -0.120 4.219 4.340 -0.002 0.000 0.236 210 R C 0.850 177.196 176.300 0.078 0.000 1.137 210 R CA 1.474 57.617 56.100 0.072 0.000 0.943 210 R CB -0.677 29.635 30.300 0.021 0.000 0.846 210 R HN 0.613 nan 8.270 nan 0.000 0.431 211 T N 1.453 116.054 114.554 0.077 0.000 2.848 211 T HA 0.462 4.811 4.350 -0.002 0.000 0.285 211 T C -2.816 171.969 174.700 0.141 0.000 0.995 211 T CA -2.434 59.712 62.100 0.076 0.000 0.970 211 T CB 2.231 71.118 68.868 0.033 0.000 0.976 211 T HN -0.172 nan 8.240 nan 0.000 0.441 212 P HA 0.278 nan 4.420 nan 0.000 0.269 212 P C -0.699 176.694 177.300 0.155 0.000 1.209 212 P CA -0.163 63.041 63.100 0.174 0.000 0.776 212 P CB 0.442 32.187 31.700 0.075 0.000 0.876 213 T N 2.066 116.742 114.554 0.203 0.000 2.770 213 T HA 0.331 4.680 4.350 -0.002 0.000 0.283 213 T C -0.221 174.528 174.700 0.082 0.000 0.988 213 T CA -0.410 61.773 62.100 0.138 0.000 0.957 213 T CB 0.499 69.475 68.868 0.180 0.000 0.930 213 T HN -0.011 nan 8.240 nan 0.000 0.443 214 V N 5.945 125.887 119.914 0.047 0.000 2.465 214 V HA 0.515 4.634 4.120 -0.002 0.000 0.279 214 V C -0.065 176.033 176.094 0.007 0.000 1.045 214 V CA -0.498 61.813 62.300 0.019 0.000 0.938 214 V CB 0.864 32.693 31.823 0.010 0.000 0.986 214 V HN 0.694 nan 8.190 nan 0.000 0.467 215 L N 4.542 125.757 121.223 -0.012 0.000 2.309 215 L HA 0.680 5.019 4.340 -0.002 0.000 0.261 215 L C -0.635 176.205 176.870 -0.050 0.000 1.021 215 L CA -1.031 53.787 54.840 -0.036 0.000 0.823 215 L CB 2.317 44.343 42.059 -0.056 0.000 1.366 215 L HN 0.270 nan 8.230 nan 0.000 0.423 216 V N 0.761 120.637 119.914 -0.064 0.000 2.539 216 V HA 0.279 4.398 4.120 -0.002 0.000 0.292 216 V C -0.428 175.611 176.094 -0.091 0.000 1.045 216 V CA -0.437 61.825 62.300 -0.063 0.000 0.945 216 V CB 1.654 33.445 31.823 -0.054 0.000 0.993 216 V HN 0.847 nan 8.190 nan 0.000 0.464 217 D N 2.653 123.003 120.400 -0.083 0.000 2.494 217 D HA 0.177 4.816 4.640 -0.002 0.000 0.259 217 D C 1.399 177.642 176.300 -0.095 0.000 1.109 217 D CA 0.052 53.986 54.000 -0.111 0.000 1.040 217 D CB 1.617 42.361 40.800 -0.094 0.000 1.175 217 D HN 0.339 nan 8.370 nan 0.000 0.584 218 S N -0.362 115.267 115.700 -0.118 0.000 2.441 218 S HA -0.265 4.204 4.470 -0.002 0.000 0.249 218 S C 1.506 176.101 174.600 -0.009 0.000 1.097 218 S CA 1.747 59.915 58.200 -0.053 0.000 1.080 218 S CB -0.234 62.945 63.200 -0.036 0.000 0.914 218 S HN 0.486 nan 8.310 nan 0.000 0.464 219 K N -0.822 119.565 120.400 -0.022 0.000 2.141 219 K HA 0.211 4.530 4.320 -0.002 0.000 0.202 219 K C 1.491 178.082 176.600 -0.016 0.000 1.045 219 K CA 0.997 57.277 56.287 -0.012 0.000 0.971 219 K CB 0.099 32.590 32.500 -0.014 0.000 0.795 219 K HN 0.523 nan 8.250 nan 0.000 0.459 220 G N 1.509 110.293 108.800 -0.027 0.000 2.407 220 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.210 220 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.210 220 G C -0.789 174.095 174.900 -0.028 0.000 1.015 220 G CA -0.657 44.427 45.100 -0.026 0.000 0.807 220 G HN 0.254 nan 8.290 nan 0.000 0.539 221 N N 1.225 119.906 118.700 -0.032 0.000 2.426 221 N HA 0.403 5.142 4.740 -0.002 0.000 0.275 221 N C 0.234 175.723 175.510 -0.035 0.000 1.019 221 N CA -0.627 52.406 53.050 -0.030 0.000 0.941 221 N CB 1.432 39.902 38.487 -0.028 0.000 1.123 221 N HN 0.118 nan 8.380 nan 0.000 0.486 222 K N 1.894 122.276 120.400 -0.029 0.000 2.469 222 K HA 0.116 4.435 4.320 -0.002 0.000 0.274 222 K C -0.992 175.589 176.600 -0.031 0.000 0.983 222 K CA 0.219 56.489 56.287 -0.028 0.000 0.974 222 K CB 0.538 33.025 32.500 -0.021 0.000 0.913 222 K HN 0.364 nan 8.250 nan 0.000 0.493 223 V N 4.342 124.236 119.914 -0.033 0.000 2.752 223 V HA 0.186 4.305 4.120 -0.002 0.000 0.302 223 V C -1.402 174.674 176.094 -0.030 0.000 1.133 223 V CA -0.728 61.550 62.300 -0.036 0.000 0.919 223 V CB 2.038 33.832 31.823 -0.048 0.000 1.026 223 V HN 0.885 nan 8.190 nan 0.000 0.429 224 Q N 5.555 125.337 119.800 -0.031 0.000 2.261 224 Q HA 0.513 4.852 4.340 -0.002 0.000 0.252 224 Q C -0.946 175.023 176.000 -0.050 0.000 0.915 224 Q CA -0.532 55.256 55.803 -0.026 0.000 0.915 224 Q CB 1.827 30.548 28.738 -0.027 0.000 1.204 224 Q HN 0.629 nan 8.270 nan 0.000 0.421 225 I N 2.704 123.252 120.570 -0.037 0.000 2.355 225 I HA 0.113 4.282 4.170 -0.002 0.000 0.288 225 I C 1.136 177.109 176.117 -0.240 0.000 0.999 225 I CA -0.155 61.070 61.300 -0.125 0.000 1.163 225 I CB 0.920 38.913 38.000 -0.011 0.000 1.316 225 I HN 0.718 nan 8.210 nan 0.000 0.454 226 T N 1.817 116.130 114.554 -0.402 0.000 2.971 226 T HA 0.194 4.544 4.350 -0.002 0.000 0.252 226 T C 0.369 174.647 174.700 -0.704 0.000 1.022 226 T CA -0.006 61.853 62.100 -0.402 0.000 0.980 226 T CB 0.122 68.880 68.868 -0.184 0.000 1.044 226 T HN 0.577 nan 8.240 nan 0.000 0.501 227 N N 0.103 118.278 118.700 -0.874 0.000 2.610 227 N HA 0.378 5.118 4.740 -0.002 0.000 0.264 227 N C 0.385 175.491 175.510 -0.674 0.000 1.348 227 N CA -0.478 52.144 53.050 -0.714 0.000 0.819 227 N CB 1.512 39.808 38.487 -0.318 0.000 1.521 227 N HN 0.056 nan 8.380 nan 0.000 0.497 228 V N -3.202 116.475 119.914 -0.395 0.000 3.590 228 V HA 0.063 4.182 4.120 -0.002 0.000 0.272 228 V C 0.879 176.841 176.094 -0.221 0.000 1.233 228 V CA 1.343 63.475 62.300 -0.280 0.000 1.182 228 V CB -1.243 30.268 31.823 -0.519 0.000 0.901 228 V HN 0.778 nan 8.190 nan 0.000 0.485 229 T N -0.084 114.342 114.554 -0.214 0.000 3.067 229 T HA 0.083 4.432 4.350 -0.002 0.000 0.257 229 T C 1.125 175.758 174.700 -0.111 0.000 1.105 229 T CA 1.043 63.061 62.100 -0.138 0.000 1.104 229 T CB -0.111 68.683 68.868 -0.123 0.000 0.925 229 T HN 0.637 nan 8.240 nan 0.000 0.498 230 S N 1.161 116.776 115.700 -0.141 0.000 2.576 230 S HA 0.059 4.528 4.470 -0.002 0.000 0.272 230 S C 1.518 176.091 174.600 -0.045 0.000 1.352 230 S CA -0.624 57.516 58.200 -0.100 0.000 1.021 230 S CB 0.328 63.452 63.200 -0.127 0.000 0.887 230 S HN 0.340 nan 8.310 nan 0.000 0.542 231 N N 2.143 120.826 118.700 -0.028 0.000 2.069 231 N HA -0.143 4.596 4.740 -0.002 0.000 0.191 231 N C 1.905 177.434 175.510 0.031 0.000 1.031 231 N CA 1.566 54.616 53.050 0.000 0.000 0.852 231 N CB -0.982 37.502 38.487 -0.005 0.000 1.018 231 N HN 0.470 nan 8.380 nan 0.000 0.423 232 V N 1.166 121.100 119.914 0.033 0.000 2.313 232 V HA -0.225 3.894 4.120 -0.002 0.000 0.253 232 V C 2.485 178.656 176.094 0.129 0.000 1.070 232 V CA 1.643 63.998 62.300 0.092 0.000 1.057 232 V CB -0.839 31.043 31.823 0.098 0.000 0.653 232 V HN 0.087 nan 8.190 nan 0.000 0.450 233 V N 0.652 120.621 119.914 0.092 0.000 2.379 233 V HA -0.153 3.966 4.120 -0.002 0.000 0.243 233 V C 2.756 178.889 176.094 0.065 0.000 1.035 233 V CA 2.096 64.452 62.300 0.095 0.000 1.035 233 V CB -0.996 30.871 31.823 0.074 0.000 0.673 233 V HN 0.772 nan 8.190 nan 0.000 0.457 234 T N -0.785 113.791 114.554 0.036 0.000 2.821 234 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 234 T C 1.237 175.965 174.700 0.046 0.000 1.046 234 T CA 1.462 63.582 62.100 0.033 0.000 1.139 234 T CB -0.237 68.639 68.868 0.013 0.000 0.871 234 T HN 0.619 nan 8.240 nan 0.000 0.454 235 S N -0.247 115.487 115.700 0.056 0.000 2.701 235 S HA 0.430 4.899 4.470 -0.002 0.000 0.228 235 S C 0.129 174.787 174.600 0.096 0.000 0.948 235 S CA -0.779 57.460 58.200 0.065 0.000 1.129 235 S CB 0.142 63.374 63.200 0.052 0.000 1.352 235 S HN 0.306 nan 8.310 nan 0.000 0.446 236 N N 1.662 120.438 118.700 0.126 0.000 3.481 236 N HA 0.334 5.073 4.740 -0.002 0.000 0.239 236 N C -0.008 175.636 175.510 0.224 0.000 1.127 236 N CA -0.147 53.023 53.050 0.201 0.000 1.180 236 N CB -0.122 38.502 38.487 0.228 0.000 1.225 236 N HN 0.521 nan 8.380 nan 0.000 0.857 237 I N 2.431 123.148 120.570 0.246 0.000 2.775 237 I HA -0.084 4.085 4.170 -0.002 0.000 0.290 237 I C 0.625 176.748 176.117 0.011 0.000 1.203 237 I CA 0.546 61.904 61.300 0.096 0.000 1.433 237 I CB 0.601 38.690 38.000 0.148 0.000 1.354 237 I HN 0.353 nan 8.210 nan 0.000 0.579 238 Q N 6.779 126.530 119.800 -0.081 0.000 2.245 238 Q HA 0.372 4.711 4.340 -0.002 0.000 0.250 238 Q C -0.816 175.145 176.000 -0.066 0.000 0.830 238 Q CA 0.285 56.048 55.803 -0.067 0.000 0.950 238 Q CB 1.105 29.790 28.738 -0.088 0.000 1.124 238 Q HN 0.573 nan 8.270 nan 0.000 0.502 239 L N 0.752 121.962 121.223 -0.022 0.000 2.434 239 L HA 0.557 4.896 4.340 -0.002 0.000 0.260 239 L C -0.941 176.027 176.870 0.163 0.000 0.983 239 L CA -0.681 54.193 54.840 0.057 0.000 0.820 239 L CB 2.267 44.379 42.059 0.088 0.000 1.361 239 L HN -0.163 nan 8.230 nan 0.000 0.410 240 L N 2.889 124.132 121.223 0.033 0.000 2.356 240 L HA 0.479 4.818 4.340 -0.002 0.000 0.277 240 L C -0.666 176.062 176.870 -0.237 0.000 0.996 240 L CA -0.736 54.020 54.840 -0.139 0.000 0.822 240 L CB 2.161 44.144 42.059 -0.127 0.000 1.256 240 L HN 0.385 nan 8.230 nan 0.000 0.413 241 L N 4.146 124.992 121.223 -0.628 0.000 2.361 241 L HA 0.205 4.544 4.340 -0.002 0.000 0.278 241 L C 0.497 177.161 176.870 -0.345 0.000 1.113 241 L CA 0.449 54.929 54.840 -0.600 0.000 0.849 241 L CB 0.364 41.779 42.059 -1.072 0.000 1.155 241 L HN 0.549 nan 8.230 nan 0.000 0.452 242 N N 2.314 120.890 118.700 -0.207 0.000 2.458 242 N HA -0.085 4.654 4.740 -0.002 0.000 0.258 242 N C 1.036 176.455 175.510 -0.151 0.000 1.219 242 N CA 0.813 53.774 53.050 -0.147 0.000 0.902 242 N CB 1.220 39.648 38.487 -0.099 0.000 1.076 242 N HN 0.855 nan 8.380 nan 0.000 0.455 243 T N 1.291 115.767 114.554 -0.131 0.000 2.897 243 T HA -0.158 4.191 4.350 -0.002 0.000 0.271 243 T C 1.643 176.292 174.700 -0.086 0.000 1.084 243 T CA 1.078 63.109 62.100 -0.115 0.000 1.123 243 T CB 0.038 68.848 68.868 -0.097 0.000 0.865 243 T HN 0.447 nan 8.240 nan 0.000 0.496 244 K N 1.767 122.121 120.400 -0.076 0.000 2.152 244 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 244 K C 1.312 177.881 176.600 -0.052 0.000 1.048 244 K CA 1.214 57.467 56.287 -0.056 0.000 0.933 244 K CB -0.149 32.320 32.500 -0.052 0.000 0.721 244 K HN 0.356 nan 8.250 nan 0.000 0.447 245 N N -0.073 118.587 118.700 -0.067 0.000 2.276 245 N HA 0.146 4.885 4.740 -0.002 0.000 0.212 245 N C -0.202 175.279 175.510 -0.049 0.000 1.127 245 N CA 0.298 53.316 53.050 -0.053 0.000 0.834 245 N CB 0.301 38.748 38.487 -0.068 0.000 1.014 245 N HN 0.176 nan 8.380 nan 0.000 0.491 246 I N 0.000 120.535 120.570 -0.058 0.000 2.984 246 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 246 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 246 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494