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 3q4p_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 NRVQITNVTS 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 0.000 176.426 176.300 0.209 0.000 2.045 1 D CA 0.000 54.116 54.000 0.193 0.000 0.868 1 D CB 0.000 41.011 40.800 0.351 0.000 0.688 2 V N -2.160 117.892 119.914 0.229 0.000 2.960 2 V HA 1.005 5.106 4.120 -0.031 0.000 0.315 2 V C -0.397 175.929 176.094 0.386 0.000 1.087 2 V CA -0.386 62.087 62.300 0.288 0.000 0.982 2 V CB 2.088 34.067 31.823 0.261 0.000 1.039 2 V HN 0.507 nan 8.190 nan 0.000 0.437 3 S N 1.690 117.640 115.700 0.417 0.000 2.564 3 S HA 0.876 5.328 4.470 -0.031 0.000 0.274 3 S C -1.508 173.287 174.600 0.325 0.000 1.124 3 S CA -0.351 58.090 58.200 0.401 0.000 0.869 3 S CB 1.833 65.271 63.200 0.396 0.000 1.105 3 S HN 1.113 nan 8.310 nan 0.000 0.472 4 F N 1.828 121.758 119.950 -0.033 0.000 2.605 4 F HA 0.534 5.044 4.527 -0.029 0.000 0.320 4 F C -1.098 174.710 175.800 0.013 0.000 1.159 4 F CA -0.665 57.195 58.000 -0.233 0.000 0.999 4 F CB 1.191 39.566 39.000 -1.041 0.000 1.258 4 F HN 0.497 nan 8.300 nan 0.000 0.464 5 R N 6.346 126.522 120.500 -0.541 0.000 2.255 5 R HA 0.398 4.719 4.340 -0.031 0.000 0.326 5 R C 0.633 176.452 176.300 -0.802 0.000 0.986 5 R CA -0.743 55.061 56.100 -0.494 0.000 0.847 5 R CB 1.341 31.426 30.300 -0.359 0.000 1.111 5 R HN 0.654 nan 8.270 nan 0.000 0.452 6 L N 1.051 121.967 121.223 -0.512 0.000 2.156 6 L HA -0.016 4.306 4.340 -0.031 0.000 0.208 6 L C 0.927 177.748 176.870 -0.081 0.000 1.095 6 L CA 1.343 55.999 54.840 -0.306 0.000 0.770 6 L CB -0.509 41.506 42.059 -0.074 0.000 0.914 6 L HN 0.536 nan 8.230 nan 0.000 0.439 7 S N -0.009 115.621 115.700 -0.116 0.000 2.481 7 S HA 0.304 4.755 4.470 -0.031 0.000 0.282 7 S C 1.262 175.823 174.600 -0.066 0.000 1.243 7 S CA 0.546 58.672 58.200 -0.123 0.000 1.078 7 S CB -0.051 62.934 63.200 -0.358 0.000 0.916 7 S HN 0.679 nan 8.310 nan 0.000 0.495 8 G N 3.255 112.094 108.800 0.065 0.000 2.148 8 G HA2 -0.176 3.766 3.960 -0.031 0.000 0.254 8 G HA3 -0.176 3.766 3.960 -0.031 0.000 0.254 8 G C 0.274 175.227 174.900 0.088 0.000 0.981 8 G CA 0.077 45.219 45.100 0.070 0.000 0.670 8 G HN 1.396 nan 8.290 nan 0.000 0.528 9 A N 0.305 123.174 122.820 0.082 0.000 2.462 9 A HA 0.558 4.860 4.320 -0.031 0.000 0.243 9 A C 0.532 178.254 177.584 0.229 0.000 1.076 9 A CA 0.925 53.044 52.037 0.137 0.000 0.773 9 A CB 0.359 19.408 19.000 0.082 0.000 1.010 9 A HN 1.116 nan 8.150 nan 0.000 0.493 10 D N 1.164 121.710 120.400 0.243 0.000 2.636 10 D HA 0.456 5.077 4.640 -0.031 0.000 0.275 10 D C -2.710 173.685 176.300 0.159 0.000 1.130 10 D CA -1.719 52.400 54.000 0.198 0.000 1.031 10 D CB 0.122 41.071 40.800 0.249 0.000 1.451 10 D HN 0.096 nan 8.370 nan 0.000 0.505 11 P HA -0.186 nan 4.420 nan 0.000 0.216 11 P C 1.490 178.885 177.300 0.159 0.000 1.154 11 P CA 2.110 65.265 63.100 0.093 0.000 0.865 11 P CB 0.183 31.906 31.700 0.039 0.000 0.789 12 S N -0.544 115.240 115.700 0.141 0.000 2.343 12 S HA -0.163 4.289 4.470 -0.031 0.000 0.219 12 S C 2.160 176.857 174.600 0.161 0.000 1.033 12 S CA 2.129 60.405 58.200 0.127 0.000 1.014 12 S CB -1.102 62.163 63.200 0.108 0.000 0.915 12 S HN 0.279 nan 8.310 nan 0.000 0.435 13 S N -0.160 115.674 115.700 0.223 0.000 2.399 13 S HA -0.151 4.301 4.470 -0.031 0.000 0.231 13 S C 1.823 176.656 174.600 0.389 0.000 1.022 13 S CA 1.269 59.647 58.200 0.296 0.000 0.983 13 S CB -0.967 62.425 63.200 0.320 0.000 0.803 13 S HN 0.704 nan 8.310 nan 0.000 0.480 14 Y N 2.935 123.377 120.300 0.238 0.000 2.163 14 Y HA 0.114 4.645 4.550 -0.031 0.000 0.288 14 Y C 2.523 178.401 175.900 -0.037 0.000 1.136 14 Y CA 1.088 59.161 58.100 -0.046 0.000 1.147 14 Y CB -1.103 37.323 38.460 -0.057 0.000 0.987 14 Y HN 0.268 nan 8.280 nan 0.000 0.509 15 G N 0.344 109.121 108.800 -0.038 0.000 2.440 15 G HA2 -0.298 3.644 3.960 -0.031 0.000 0.218 15 G HA3 -0.298 3.644 3.960 -0.031 0.000 0.218 15 G C 1.639 176.456 174.900 -0.139 0.000 1.154 15 G CA 1.327 46.344 45.100 -0.139 0.000 0.767 15 G HN 0.459 nan 8.290 nan 0.000 0.552 16 M N -0.447 119.143 119.600 -0.017 0.000 2.117 16 M HA 0.020 4.481 4.480 -0.031 0.000 0.262 16 M C 2.336 178.640 176.300 0.006 0.000 1.065 16 M CA 1.317 56.628 55.300 0.019 0.000 1.114 16 M CB -0.398 32.259 32.600 0.095 0.000 1.361 16 M HN 0.315 nan 8.290 nan 0.000 0.408 17 F N 1.511 121.367 119.950 -0.157 0.000 2.146 17 F HA -0.175 4.336 4.527 -0.027 0.000 0.298 17 F C 1.971 177.605 175.800 -0.276 0.000 1.096 17 F CA 1.312 59.199 58.000 -0.188 0.000 1.275 17 F CB -0.275 38.548 39.000 -0.296 0.000 1.008 17 F HN -0.040 nan 8.300 nan 0.000 0.480 18 I N 1.136 121.206 120.570 -0.833 0.000 2.315 18 I HA -0.250 3.901 4.170 -0.031 0.000 0.248 18 I C 2.446 178.279 176.117 -0.473 0.000 1.117 18 I CA 1.386 62.179 61.300 -0.845 0.000 1.404 18 I CB -1.399 36.142 38.000 -0.765 0.000 1.071 18 I HN 0.286 nan 8.210 nan 0.000 0.419 19 K N 1.125 121.341 120.400 -0.306 0.000 2.032 19 K HA -0.229 4.073 4.320 -0.031 0.000 0.209 19 K C 1.627 178.139 176.600 -0.146 0.000 1.048 19 K CA 1.935 58.117 56.287 -0.174 0.000 0.927 19 K CB -0.012 32.428 32.500 -0.100 0.000 0.712 19 K HN 0.184 nan 8.250 nan 0.000 0.441 20 D N 1.056 121.378 120.400 -0.131 0.000 2.123 20 D HA -0.182 4.440 4.640 -0.031 0.000 0.196 20 D C 1.895 178.132 176.300 -0.106 0.000 0.992 20 D CA 0.841 54.804 54.000 -0.062 0.000 0.833 20 D CB -0.285 40.536 40.800 0.034 0.000 0.954 20 D HN 0.180 nan 8.370 nan 0.000 0.455 21 L N 1.219 122.285 121.223 -0.263 0.000 1.994 21 L HA -0.128 4.193 4.340 -0.031 0.000 0.208 21 L C 2.170 178.939 176.870 -0.168 0.000 1.071 21 L CA 1.707 56.391 54.840 -0.260 0.000 0.745 21 L CB -0.441 41.301 42.059 -0.528 0.000 0.892 21 L HN -0.148 nan 8.230 nan 0.000 0.431 22 R N -0.283 120.103 120.500 -0.191 0.000 2.091 22 R HA -0.174 4.148 4.340 -0.031 0.000 0.238 22 R C 2.101 178.367 176.300 -0.057 0.000 1.136 22 R CA 2.047 58.073 56.100 -0.124 0.000 0.959 22 R CB -0.642 29.579 30.300 -0.132 0.000 0.856 22 R HN 0.591 nan 8.270 nan 0.000 0.437 23 N N -0.010 118.662 118.700 -0.047 0.000 2.381 23 N HA -0.088 4.634 4.740 -0.031 0.000 0.182 23 N C 1.400 176.919 175.510 0.014 0.000 1.025 23 N CA 0.564 53.615 53.050 0.002 0.000 0.888 23 N CB 0.051 38.538 38.487 -0.000 0.000 0.965 23 N HN 0.228 nan 8.380 nan 0.000 0.438 24 A N 0.620 123.439 122.820 -0.000 0.000 2.206 24 A HA 0.085 4.387 4.320 -0.031 0.000 0.211 24 A C 0.588 178.179 177.584 0.012 0.000 1.158 24 A CA 0.326 52.370 52.037 0.012 0.000 0.761 24 A CB -0.129 18.884 19.000 0.021 0.000 0.801 24 A HN 0.140 nan 8.150 nan 0.000 0.473 25 L N 1.889 123.121 121.223 0.015 0.000 2.264 25 L HA 0.344 4.666 4.340 -0.031 0.000 0.289 25 L C -2.247 174.661 176.870 0.064 0.000 1.044 25 L CA -2.062 52.791 54.840 0.022 0.000 0.807 25 L CB 1.147 43.211 42.059 0.010 0.000 1.192 25 L HN 0.079 nan 8.230 nan 0.000 0.425 26 P HA 0.253 nan 4.420 nan 0.000 0.277 26 P C -1.329 176.021 177.300 0.084 0.000 1.240 26 P CA -0.069 63.041 63.100 0.016 0.000 0.798 26 P CB 0.994 32.673 31.700 -0.036 0.000 0.979 27 H N -1.225 117.825 119.070 -0.033 0.000 3.046 27 H HA 0.321 4.859 4.556 -0.031 0.000 0.363 27 H C -0.476 174.833 175.328 -0.032 0.000 1.203 27 H CA -0.660 55.369 56.048 -0.033 0.000 1.169 27 H CB 0.987 30.733 29.762 -0.027 0.000 1.851 27 H HN 0.383 nan 8.280 nan 0.000 0.546 28 T N -1.102 113.450 114.554 -0.003 0.000 3.001 28 T HA 0.223 4.554 4.350 -0.031 0.000 0.251 28 T C 0.386 175.105 174.700 0.030 0.000 1.040 28 T CA 0.025 62.093 62.100 -0.053 0.000 0.985 28 T CB 0.871 69.717 68.868 -0.038 0.000 1.011 28 T HN 0.575 nan 8.240 nan 0.000 0.509 29 E N 0.349 120.629 120.200 0.132 0.000 2.340 29 E HA 0.514 4.846 4.350 -0.031 0.000 0.273 29 E C -1.501 175.175 176.600 0.126 0.000 0.891 29 E CA -0.854 55.605 56.400 0.097 0.000 0.757 29 E CB 1.866 31.583 29.700 0.028 0.000 1.231 29 E HN 0.163 nan 8.360 nan 0.000 0.439 30 K N 1.331 121.762 120.400 0.050 0.000 2.203 30 K HA 0.564 4.865 4.320 -0.031 0.000 0.251 30 K C -1.229 175.343 176.600 -0.047 0.000 0.944 30 K CA -0.873 55.401 56.287 -0.021 0.000 0.829 30 K CB 2.284 34.769 32.500 -0.025 0.000 1.125 30 K HN 0.136 nan 8.250 nan 0.000 0.430 31 V N 3.686 123.574 119.914 -0.044 0.000 2.407 31 V HA 0.161 4.263 4.120 -0.031 0.000 0.291 31 V C -0.857 175.263 176.094 0.043 0.000 1.018 31 V CA -0.665 61.597 62.300 -0.063 0.000 0.842 31 V CB 0.438 32.257 31.823 -0.006 0.000 0.996 31 V HN 0.776 nan 8.190 nan 0.000 0.426 32 Y N 4.199 124.499 120.300 0.000 0.000 3.305 32 Y HA -0.279 4.253 4.550 -0.031 0.000 0.212 32 Y C 1.335 177.237 175.900 0.003 0.000 1.248 32 Y CA 0.935 59.042 58.100 0.010 0.000 1.359 32 Y CB -1.831 36.646 38.460 0.028 0.000 1.407 32 Y HN 1.016 nan 8.280 nan 0.000 0.572 33 N N -1.180 117.553 118.700 0.055 0.000 2.828 33 N HA -0.225 4.496 4.740 -0.031 0.000 0.248 33 N C -0.741 174.774 175.510 0.008 0.000 1.044 33 N CA 1.423 54.492 53.050 0.031 0.000 0.851 33 N CB -0.958 37.557 38.487 0.048 0.000 1.136 33 N HN 0.646 nan 8.380 nan 0.000 0.572 34 I N 0.493 121.066 120.570 0.006 0.000 2.378 34 I HA 0.379 4.531 4.170 -0.031 0.000 0.291 34 I C -2.120 173.930 176.117 -0.112 0.000 0.992 34 I CA -2.141 59.138 61.300 -0.035 0.000 1.154 34 I CB 1.757 39.764 38.000 0.013 0.000 1.315 34 I HN -0.143 nan 8.210 nan 0.000 0.448 35 P HA -0.020 nan 4.420 nan 0.000 0.262 35 P C -0.776 176.407 177.300 -0.196 0.000 1.182 35 P CA -0.151 62.683 63.100 -0.442 0.000 0.761 35 P CB 0.436 31.717 31.700 -0.698 0.000 0.795 36 L N 5.583 126.739 121.223 -0.111 0.000 2.262 36 L HA 0.266 4.588 4.340 -0.031 0.000 0.288 36 L C -0.488 176.385 176.870 0.005 0.000 1.035 36 L CA -0.299 54.517 54.840 -0.040 0.000 0.820 36 L CB -0.183 41.861 42.059 -0.024 0.000 1.204 36 L HN 0.221 nan 8.230 nan 0.000 0.424 37 L N 5.033 126.254 121.223 -0.004 0.000 2.499 37 L HA 0.068 4.390 4.340 -0.031 0.000 0.281 37 L C 0.238 177.100 176.870 -0.013 0.000 1.234 37 L CA -0.058 54.789 54.840 0.011 0.000 0.839 37 L CB 0.153 42.225 42.059 0.022 0.000 1.104 37 L HN 0.546 nan 8.230 nan 0.000 0.500 38 L N 3.412 124.624 121.223 -0.017 0.000 2.467 38 L HA 0.063 4.384 4.340 -0.031 0.000 0.270 38 L C -1.329 175.506 176.870 -0.058 0.000 1.205 38 L CA -1.356 53.462 54.840 -0.037 0.000 0.828 38 L CB -0.001 42.031 42.059 -0.045 0.000 1.101 38 L HN 0.458 nan 8.230 nan 0.000 0.479 39 P HA -0.084 nan 4.420 nan 0.000 0.216 39 P C -0.275 176.983 177.300 -0.070 0.000 1.153 39 P CA 0.958 64.020 63.100 -0.062 0.000 0.848 39 P CB 0.269 31.938 31.700 -0.052 0.000 0.787 40 S N -3.380 112.275 115.700 -0.074 0.000 2.611 40 S HA 0.587 5.039 4.470 -0.031 0.000 0.268 40 S C -1.244 173.292 174.600 -0.106 0.000 1.156 40 S CA -0.839 57.306 58.200 -0.092 0.000 0.817 40 S CB 1.627 64.780 63.200 -0.078 0.000 1.122 40 S HN -0.204 nan 8.310 nan 0.000 0.466 41 V N 0.755 120.582 119.914 -0.145 0.000 2.841 41 V HA 0.695 4.796 4.120 -0.031 0.000 0.310 41 V C -0.383 175.593 176.094 -0.197 0.000 1.090 41 V CA -0.602 61.599 62.300 -0.164 0.000 0.930 41 V CB 2.205 33.908 31.823 -0.200 0.000 1.014 41 V HN 0.964 nan 8.190 nan 0.000 0.425 42 S N 2.096 117.694 115.700 -0.170 0.000 2.508 42 S HA 0.781 5.232 4.470 -0.031 0.000 0.284 42 S C 0.542 174.996 174.600 -0.244 0.000 1.192 42 S CA 0.640 58.734 58.200 -0.176 0.000 1.070 42 S CB 1.279 64.418 63.200 -0.102 0.000 1.004 42 S HN 1.734 nan 8.310 nan 0.000 0.493 43 G N 2.702 111.283 108.800 -0.364 0.000 2.512 43 G HA2 -0.151 3.791 3.960 -0.031 0.000 0.254 43 G HA3 -0.151 3.791 3.960 -0.031 0.000 0.254 43 G C 0.902 175.331 174.900 -0.785 0.000 1.199 43 G CA 0.122 44.880 45.100 -0.569 0.000 0.941 43 G HN 1.196 nan 8.290 nan 0.000 0.569 44 A N -0.245 122.333 122.820 -0.403 0.000 2.066 44 A HA 0.388 4.690 4.320 -0.031 0.000 0.218 44 A C 2.740 180.268 177.584 -0.093 0.000 1.157 44 A CA 2.186 54.162 52.037 -0.101 0.000 0.670 44 A CB -0.845 18.232 19.000 0.129 0.000 0.804 44 A HN 2.254 nan 8.150 nan 0.000 0.453 45 G N -0.520 108.181 108.800 -0.164 0.000 2.559 45 G HA2 -0.191 3.751 3.960 -0.031 0.000 0.216 45 G HA3 -0.191 3.751 3.960 -0.031 0.000 0.216 45 G C 1.509 176.266 174.900 -0.239 0.000 1.126 45 G CA 0.748 45.762 45.100 -0.143 0.000 0.778 45 G HN 0.579 nan 8.290 nan 0.000 0.543 46 R N -0.792 119.431 120.500 -0.461 0.000 2.237 46 R HA -0.004 4.317 4.340 -0.031 0.000 0.219 46 R C -0.345 175.522 176.300 -0.721 0.000 1.080 46 R CA 0.469 56.148 56.100 -0.701 0.000 0.995 46 R CB -0.115 29.538 30.300 -1.078 0.000 0.875 46 R HN 0.361 nan 8.270 nan 0.000 0.462 47 Y N 0.316 120.577 120.300 -0.065 0.000 2.328 47 Y HA 0.280 4.813 4.550 -0.029 0.000 0.336 47 Y C -0.424 175.468 175.900 -0.014 0.000 0.960 47 Y CA -1.514 56.569 58.100 -0.028 0.000 1.134 47 Y CB 1.426 39.865 38.460 -0.035 0.000 1.166 47 Y HN -0.112 nan 8.280 nan 0.000 0.464 48 L N 4.806 126.113 121.223 0.140 0.000 2.326 48 L HA 0.526 4.847 4.340 -0.031 0.000 0.278 48 L C -1.092 175.843 176.870 0.108 0.000 1.092 48 L CA -0.372 54.528 54.840 0.100 0.000 0.810 48 L CB 0.517 42.621 42.059 0.076 0.000 1.153 48 L HN 0.570 nan 8.230 nan 0.000 0.439 49 L N 6.283 127.547 121.223 0.068 0.000 2.272 49 L HA 0.463 4.784 4.340 -0.031 0.000 0.289 49 L C -0.333 176.478 176.870 -0.098 0.000 1.032 49 L CA -0.310 54.528 54.840 -0.003 0.000 0.810 49 L CB 1.231 43.267 42.059 -0.039 0.000 1.205 49 L HN 0.622 nan 8.230 nan 0.000 0.422 50 M N 3.474 123.044 119.600 -0.050 0.000 2.088 50 M HA 0.336 4.798 4.480 -0.031 0.000 0.346 50 M C -0.701 175.525 176.300 -0.124 0.000 1.111 50 M CA -0.489 54.826 55.300 0.026 0.000 1.017 50 M CB 0.867 33.583 32.600 0.193 0.000 1.568 50 M HN 0.421 nan 8.290 nan 0.000 0.445 51 H N 5.393 124.550 119.070 0.146 0.000 2.761 51 H HA 0.421 4.957 4.556 -0.033 0.000 0.284 51 H C -0.728 174.570 175.328 -0.049 0.000 1.105 51 H CA -0.116 55.940 56.048 0.013 0.000 1.352 51 H CB 0.479 30.311 29.762 0.116 0.000 1.423 51 H HN 0.575 nan 8.280 nan 0.000 0.464 52 L N 4.278 125.411 121.223 -0.149 0.000 2.307 52 L HA 0.385 4.707 4.340 -0.031 0.000 0.284 52 L C -0.545 176.103 176.870 -0.369 0.000 1.023 52 L CA -0.681 54.083 54.840 -0.128 0.000 0.810 52 L CB 0.914 42.932 42.059 -0.067 0.000 1.231 52 L HN 0.321 nan 8.230 nan 0.000 0.423 53 F N 1.653 121.550 119.950 -0.089 0.000 2.493 53 F HA 0.348 4.855 4.527 -0.033 0.000 0.329 53 F C 0.492 176.220 175.800 -0.121 0.000 1.126 53 F CA -1.123 56.817 58.000 -0.100 0.000 0.937 53 F CB 1.257 40.185 39.000 -0.119 0.000 1.146 53 F HN 0.523 nan 8.300 nan 0.000 0.442 54 N N 1.781 120.518 118.700 0.061 0.000 2.294 54 N HA -0.061 4.661 4.740 -0.031 0.000 0.248 54 N C 0.897 176.455 175.510 0.081 0.000 1.300 54 N CA -0.307 52.776 53.050 0.055 0.000 0.925 54 N CB -0.016 38.497 38.487 0.043 0.000 1.188 54 N HN 0.675 nan 8.380 nan 0.000 0.512 55 Y N -0.532 119.757 120.300 -0.019 0.000 2.207 55 Y HA -0.145 4.381 4.550 -0.040 0.000 0.287 55 Y C 0.977 176.871 175.900 -0.009 0.000 1.156 55 Y CA 1.901 59.987 58.100 -0.023 0.000 1.182 55 Y CB -0.176 38.274 38.460 -0.017 0.000 0.979 55 Y HN 0.511 nan 8.280 nan 0.000 0.521 56 D N -0.605 119.820 120.400 0.042 0.000 2.363 56 D HA 0.062 4.684 4.640 -0.031 0.000 0.220 56 D C 1.861 178.134 176.300 -0.045 0.000 0.994 56 D CA 1.257 55.240 54.000 -0.029 0.000 0.890 56 D CB -0.215 40.621 40.800 0.060 0.000 0.906 56 D HN 0.578 nan 8.370 nan 0.000 0.530 57 G N 0.646 109.440 108.800 -0.009 0.000 2.175 57 G HA2 -0.263 3.679 3.960 -0.031 0.000 0.244 57 G HA3 -0.263 3.679 3.960 -0.031 0.000 0.244 57 G C 0.365 175.368 174.900 0.172 0.000 0.982 57 G CA -0.320 44.824 45.100 0.074 0.000 0.641 57 G HN 0.201 nan 8.290 nan 0.000 0.527 58 N N 0.442 119.192 118.700 0.083 0.000 2.415 58 N HA 0.544 5.265 4.740 -0.031 0.000 0.248 58 N C 0.065 175.541 175.510 -0.055 0.000 1.271 58 N CA 1.046 54.112 53.050 0.026 0.000 0.913 58 N CB 1.254 39.739 38.487 -0.003 0.000 1.129 58 N HN 0.300 nan 8.380 nan 0.000 0.444 59 T N 0.086 114.537 114.554 -0.173 0.000 2.909 59 T HA 0.675 5.007 4.350 -0.031 0.000 0.299 59 T C -0.756 173.772 174.700 -0.286 0.000 1.073 59 T CA -0.796 61.054 62.100 -0.417 0.000 0.999 59 T CB 0.437 68.825 68.868 -0.800 0.000 1.098 59 T HN 0.421 nan 8.240 nan 0.000 0.477 60 I N 0.746 121.142 120.570 -0.289 0.000 2.740 60 I HA 0.790 4.942 4.170 -0.031 0.000 0.303 60 I C -0.657 175.357 176.117 -0.171 0.000 1.044 60 I CA -0.772 60.412 61.300 -0.194 0.000 1.064 60 I CB 2.564 40.469 38.000 -0.158 0.000 1.249 60 I HN 0.425 nan 8.210 nan 0.000 0.433 61 T N 4.348 118.818 114.554 -0.141 0.000 2.771 61 T HA 0.543 4.874 4.350 -0.031 0.000 0.281 61 T C -0.293 174.414 174.700 0.011 0.000 0.982 61 T CA -0.441 61.613 62.100 -0.077 0.000 0.978 61 T CB 1.651 70.526 68.868 0.013 0.000 0.930 61 T HN 0.419 nan 8.240 nan 0.000 0.447 62 V N 2.638 122.616 119.914 0.106 0.000 2.417 62 V HA 0.715 4.816 4.120 -0.031 0.000 0.291 62 V C 0.264 176.531 176.094 0.289 0.000 1.024 62 V CA -1.067 61.362 62.300 0.214 0.000 0.861 62 V CB 1.415 33.321 31.823 0.137 0.000 0.985 62 V HN 1.069 nan 8.190 nan 0.000 0.436 63 A N 4.992 128.034 122.820 0.369 0.000 2.274 63 A HA 0.771 5.073 4.320 -0.031 0.000 0.309 63 A C -0.580 177.152 177.584 0.247 0.000 1.226 63 A CA -0.380 51.795 52.037 0.229 0.000 0.853 63 A CB 0.807 19.823 19.000 0.027 0.000 1.146 63 A HN 0.683 nan 8.150 nan 0.000 0.518 64 V N 3.195 123.255 119.914 0.245 0.000 2.540 64 V HA 0.226 4.328 4.120 -0.031 0.000 0.302 64 V C -0.342 175.916 176.094 0.273 0.000 1.035 64 V CA -0.833 61.617 62.300 0.250 0.000 0.873 64 V CB 1.873 33.798 31.823 0.170 0.000 0.992 64 V HN 0.959 nan 8.190 nan 0.000 0.428 65 D N 3.254 123.824 120.400 0.284 0.000 2.358 65 D HA 0.032 4.654 4.640 -0.031 0.000 0.258 65 D C 1.145 177.448 176.300 0.006 0.000 1.223 65 D CA 0.057 54.144 54.000 0.144 0.000 0.886 65 D CB 1.925 42.815 40.800 0.150 0.000 1.120 65 D HN 0.488 nan 8.370 nan 0.000 0.482 66 V N 2.246 122.122 119.914 -0.064 0.000 3.141 66 V HA -0.114 3.987 4.120 -0.031 0.000 0.265 66 V C 1.814 177.871 176.094 -0.062 0.000 1.126 66 V CA 1.866 64.134 62.300 -0.054 0.000 1.141 66 V CB -1.034 30.753 31.823 -0.059 0.000 0.743 66 V HN 0.664 nan 8.190 nan 0.000 0.492 67 T N -1.005 113.489 114.554 -0.101 0.000 3.067 67 T HA 0.045 4.376 4.350 -0.031 0.000 0.257 67 T C 1.195 175.838 174.700 -0.095 0.000 1.105 67 T CA 1.102 63.144 62.100 -0.097 0.000 1.104 67 T CB -0.414 68.379 68.868 -0.126 0.000 0.925 67 T HN 0.722 nan 8.240 nan 0.000 0.498 68 N N -0.383 118.229 118.700 -0.148 0.000 2.036 68 N HA 0.123 4.844 4.740 -0.031 0.000 0.228 68 N C 0.396 175.844 175.510 -0.103 0.000 1.368 68 N CA 0.336 53.271 53.050 -0.191 0.000 0.846 68 N CB 0.182 38.196 38.487 -0.788 0.000 1.145 68 N HN 0.319 nan 8.380 nan 0.000 0.502 69 V N -0.385 119.500 119.914 -0.049 0.000 4.112 69 V HA -0.295 3.807 4.120 -0.031 0.000 0.233 69 V C -0.384 175.823 176.094 0.188 0.000 0.458 69 V CA 0.898 63.203 62.300 0.009 0.000 0.909 69 V CB -3.141 28.605 31.823 -0.130 0.000 0.963 69 V HN 0.452 nan 8.190 nan 0.000 1.260 70 Y N -0.338 120.008 120.300 0.077 0.000 2.359 70 Y HA 0.496 5.028 4.550 -0.031 0.000 0.334 70 Y C 1.099 177.101 175.900 0.171 0.000 1.058 70 Y CA -1.070 57.088 58.100 0.097 0.000 1.244 70 Y CB 0.750 39.280 38.460 0.116 0.000 1.187 70 Y HN 0.253 nan 8.280 nan 0.000 0.510 71 I N 4.543 125.326 120.570 0.356 0.000 2.556 71 I HA -0.112 4.039 4.170 -0.031 0.000 0.284 71 I C 0.840 177.271 176.117 0.522 0.000 1.114 71 I CA 0.202 61.735 61.300 0.389 0.000 1.418 71 I CB 0.901 39.125 38.000 0.372 0.000 1.394 71 I HN 0.759 nan 8.210 nan 0.000 0.552 72 M N 4.198 124.062 119.600 0.441 0.000 2.545 72 M HA 0.296 4.758 4.480 -0.031 0.000 0.264 72 M C 0.817 177.345 176.300 0.379 0.000 1.155 72 M CA 0.369 55.958 55.300 0.481 0.000 1.162 72 M CB -0.059 32.763 32.600 0.371 0.000 1.330 72 M HN 0.775 nan 8.290 nan 0.000 0.479 73 G N -0.270 108.625 108.800 0.159 0.000 2.342 73 G HA2 0.475 4.416 3.960 -0.031 0.000 0.297 73 G HA3 0.475 4.416 3.960 -0.031 0.000 0.297 73 G C -2.254 172.637 174.900 -0.016 0.000 1.313 73 G CA -0.669 44.271 45.100 -0.266 0.000 0.830 73 G HN 0.274 nan 8.290 nan 0.000 0.506 74 Y N -2.132 117.973 120.300 -0.325 0.000 2.624 74 Y HA 0.813 5.342 4.550 -0.035 0.000 0.334 74 Y C -1.599 173.859 175.900 -0.736 0.000 1.155 74 Y CA -1.645 56.241 58.100 -0.357 0.000 1.046 74 Y CB 1.601 39.918 38.460 -0.238 0.000 1.316 74 Y HN 0.813 nan 8.280 nan 0.000 0.457 75 L N 2.545 123.202 121.223 -0.943 0.000 2.322 75 L HA 0.965 5.286 4.340 -0.031 0.000 0.281 75 L C -0.932 175.776 176.870 -0.270 0.000 1.014 75 L CA -0.766 53.582 54.840 -0.820 0.000 0.815 75 L CB 1.474 42.821 42.059 -1.187 0.000 1.247 75 L HN 0.978 nan 8.230 nan 0.000 0.421 76 A N 5.168 127.932 122.820 -0.092 0.000 2.410 76 A HA 0.670 4.971 4.320 -0.031 0.000 0.289 76 A C -0.042 177.520 177.584 -0.037 0.000 1.200 76 A CA -0.155 51.870 52.037 -0.020 0.000 0.751 76 A CB 0.544 19.590 19.000 0.075 0.000 1.161 76 A HN 1.151 nan 8.150 nan 0.000 0.459 77 L N 2.228 123.407 121.223 -0.074 0.000 5.323 77 L HA -0.313 4.009 4.340 -0.031 0.000 0.053 77 L C 1.533 178.369 176.870 -0.057 0.000 3.097 77 L CA 3.581 58.391 54.840 -0.050 0.000 1.447 77 L CB -1.236 40.806 42.059 -0.028 0.000 2.992 77 L HN 1.343 nan 8.230 nan 0.000 0.968 78 T N -2.939 111.586 114.554 -0.049 0.000 3.129 78 T HA 0.459 4.790 4.350 -0.031 0.000 0.267 78 T C 0.367 175.002 174.700 -0.107 0.000 1.018 78 T CA 0.529 62.593 62.100 -0.060 0.000 0.903 78 T CB -0.436 68.412 68.868 -0.033 0.000 1.067 78 T HN 0.644 nan 8.240 nan 0.000 0.549 79 T N 2.878 117.341 114.554 -0.152 0.000 2.807 79 T HA 0.620 4.951 4.350 -0.031 0.000 0.279 79 T C -0.159 174.258 174.700 -0.472 0.000 0.993 79 T CA -0.666 61.242 62.100 -0.320 0.000 0.970 79 T CB 1.674 70.328 68.868 -0.357 0.000 0.950 79 T HN 0.459 nan 8.240 nan 0.000 0.441 80 S N 2.543 117.912 115.700 -0.552 0.000 2.565 80 S HA 0.742 5.193 4.470 -0.031 0.000 0.290 80 S C -1.331 172.705 174.600 -0.939 0.000 1.150 80 S CA -0.721 57.118 58.200 -0.602 0.000 1.058 80 S CB 0.587 63.690 63.200 -0.161 0.000 1.032 80 S HN 0.583 nan 8.310 nan 0.000 0.510 81 Y N 0.634 120.366 120.300 -0.947 0.000 2.442 81 Y HA 0.693 5.224 4.550 -0.031 0.000 0.344 81 Y C -0.827 174.475 175.900 -0.996 0.000 0.976 81 Y CA -1.083 56.499 58.100 -0.863 0.000 1.040 81 Y CB 1.574 39.327 38.460 -1.179 0.000 1.228 81 Y HN 0.701 nan 8.280 nan 0.000 0.451 82 F N 1.693 121.515 119.950 -0.214 0.000 2.576 82 F HA 0.532 5.043 4.527 -0.026 0.000 0.313 82 F C -0.603 175.136 175.800 -0.101 0.000 1.078 82 F CA -1.252 56.662 58.000 -0.142 0.000 0.921 82 F CB 1.162 40.129 39.000 -0.055 0.000 1.232 82 F HN 0.242 nan 8.300 nan 0.000 0.459 83 F N 1.105 121.223 119.950 0.280 0.000 2.545 83 F HA -0.014 4.497 4.527 -0.028 0.000 0.348 83 F C 1.179 177.071 175.800 0.153 0.000 1.163 83 F CA 0.001 58.127 58.000 0.209 0.000 1.331 83 F CB 0.267 39.397 39.000 0.218 0.000 1.138 83 F HN 0.424 nan 8.300 nan 0.000 0.602 84 N N 2.682 121.582 118.700 0.333 0.000 2.807 84 N HA 0.102 4.824 4.740 -0.031 0.000 0.259 84 N C -1.128 174.484 175.510 0.170 0.000 1.149 84 N CA -0.047 53.111 53.050 0.180 0.000 1.042 84 N CB -0.255 38.303 38.487 0.118 0.000 1.367 84 N HN 0.745 nan 8.380 nan 0.000 0.516 85 E N 1.750 122.050 120.200 0.167 0.000 2.380 85 E HA 0.233 4.565 4.350 -0.031 0.000 0.281 85 E C -2.744 173.924 176.600 0.113 0.000 0.999 85 E CA -1.599 54.880 56.400 0.131 0.000 0.800 85 E CB 1.357 31.138 29.700 0.134 0.000 1.228 85 E HN 0.014 nan 8.360 nan 0.000 0.436 86 P HA -0.195 nan 4.420 nan 0.000 0.216 86 P C 1.291 178.646 177.300 0.092 0.000 1.153 86 P CA 2.497 65.640 63.100 0.071 0.000 0.858 86 P CB 0.045 31.782 31.700 0.063 0.000 0.789 87 A N -0.234 122.665 122.820 0.132 0.000 1.933 87 A HA -0.110 4.191 4.320 -0.031 0.000 0.218 87 A C 2.289 179.984 177.584 0.186 0.000 1.175 87 A CA 2.111 54.254 52.037 0.177 0.000 0.628 87 A CB -1.461 17.675 19.000 0.228 0.000 0.814 87 A HN 0.228 nan 8.150 nan 0.000 0.444 88 A N -0.486 122.447 122.820 0.188 0.000 1.935 88 A HA -0.024 4.277 4.320 -0.031 0.000 0.214 88 A C 1.799 179.348 177.584 -0.058 0.000 1.178 88 A CA 1.699 53.853 52.037 0.195 0.000 0.640 88 A CB -0.494 18.734 19.000 0.379 0.000 0.825 88 A HN 0.493 nan 8.150 nan 0.000 0.447 89 D N -0.287 120.084 120.400 -0.048 0.000 2.123 89 D HA -0.168 4.454 4.640 -0.031 0.000 0.196 89 D C 1.767 177.955 176.300 -0.186 0.000 0.992 89 D CA 1.339 55.239 54.000 -0.168 0.000 0.833 89 D CB -0.181 40.573 40.800 -0.077 0.000 0.954 89 D HN 0.230 nan 8.370 nan 0.000 0.455 90 L N 0.628 121.824 121.223 -0.046 0.000 2.012 90 L HA -0.074 4.247 4.340 -0.031 0.000 0.210 90 L C 2.208 179.100 176.870 0.036 0.000 1.073 90 L CA 2.280 57.143 54.840 0.039 0.000 0.748 90 L CB -1.119 41.030 42.059 0.151 0.000 0.891 90 L HN 0.087 nan 8.230 nan 0.000 0.431 91 A N -0.910 121.869 122.820 -0.069 0.000 1.986 91 A HA -0.254 4.047 4.320 -0.031 0.000 0.220 91 A C 2.433 179.738 177.584 -0.465 0.000 1.171 91 A CA 2.105 53.881 52.037 -0.435 0.000 0.640 91 A CB -1.168 17.502 19.000 -0.551 0.000 0.811 91 A HN 0.706 nan 8.150 nan 0.000 0.451 92 S N -0.669 114.602 115.700 -0.715 0.000 2.515 92 S HA -0.149 4.302 4.470 -0.031 0.000 0.231 92 S C 1.663 175.983 174.600 -0.467 0.000 0.987 92 S CA 1.066 58.672 58.200 -0.991 0.000 0.936 92 S CB -0.421 61.909 63.200 -1.451 0.000 0.766 92 S HN 0.712 nan 8.310 nan 0.000 0.528 93 Q N -0.707 118.861 119.800 -0.387 0.000 2.311 93 Q HA 0.021 4.343 4.340 -0.031 0.000 0.203 93 Q C 0.905 176.537 176.000 -0.613 0.000 0.954 93 Q CA 1.120 56.640 55.803 -0.473 0.000 0.885 93 Q CB -0.147 28.267 28.738 -0.541 0.000 0.963 93 Q HN 0.797 nan 8.270 nan 0.000 0.471 94 Y N -0.842 119.368 120.300 -0.150 0.000 2.581 94 Y HA 0.106 4.637 4.550 -0.031 0.000 0.271 94 Y C 0.884 176.698 175.900 -0.143 0.000 1.100 94 Y CA -0.444 57.605 58.100 -0.085 0.000 1.281 94 Y CB 0.844 39.335 38.460 0.051 0.000 1.237 94 Y HN -0.138 nan 8.280 nan 0.000 0.514 95 V N -4.245 115.576 119.914 -0.155 0.000 2.815 95 V HA 0.447 4.549 4.120 -0.031 0.000 0.314 95 V C -0.138 175.815 176.094 -0.234 0.000 1.064 95 V CA -1.605 60.467 62.300 -0.380 0.000 0.952 95 V CB 1.358 32.631 31.823 -0.916 0.000 1.020 95 V HN 0.303 nan 8.190 nan 0.000 0.439 96 F N 0.070 120.082 119.950 0.102 0.000 3.034 96 F HA -0.172 4.341 4.527 -0.023 0.000 0.286 96 F C 1.532 177.363 175.800 0.053 0.000 0.804 96 F CA 0.877 58.920 58.000 0.072 0.000 1.161 96 F CB -1.989 37.044 39.000 0.055 0.000 1.317 96 F HN 0.710 nan 8.300 nan 0.000 0.453 97 R N 0.412 120.996 120.500 0.140 0.000 2.159 97 R HA -0.131 4.190 4.340 -0.031 0.000 0.237 97 R C 1.969 178.305 176.300 0.059 0.000 1.131 97 R CA 1.485 57.621 56.100 0.060 0.000 0.982 97 R CB -0.762 29.540 30.300 0.003 0.000 0.868 97 R HN 0.583 nan 8.270 nan 0.000 0.453 98 S N 0.201 115.951 115.700 0.083 0.000 2.607 98 S HA 0.185 4.637 4.470 -0.031 0.000 0.224 98 S C 0.981 175.605 174.600 0.040 0.000 0.969 98 S CA 0.088 58.322 58.200 0.056 0.000 0.927 98 S CB -0.018 63.218 63.200 0.059 0.000 0.772 98 S HN 0.285 nan 8.310 nan 0.000 0.533 99 A N 2.062 124.913 122.820 0.050 0.000 2.531 99 A HA 0.297 4.599 4.320 -0.031 0.000 0.236 99 A C 1.334 178.902 177.584 -0.027 0.000 1.062 99 A CA -0.368 51.666 52.037 -0.005 0.000 0.760 99 A CB 0.135 19.120 19.000 -0.026 0.000 0.995 99 A HN 0.494 nan 8.150 nan 0.000 0.501 100 R N 0.484 120.956 120.500 -0.046 0.000 2.115 100 R HA -0.053 4.268 4.340 -0.031 0.000 0.230 100 R C 0.503 176.762 176.300 -0.067 0.000 1.111 100 R CA 1.616 57.688 56.100 -0.046 0.000 0.976 100 R CB -0.108 30.168 30.300 -0.041 0.000 0.870 100 R HN 0.877 nan 8.270 nan 0.000 0.445 101 R N -0.083 120.354 120.500 -0.104 0.000 2.707 101 R HA 0.383 4.705 4.340 -0.031 0.000 0.272 101 R C -1.501 174.683 176.300 -0.194 0.000 1.011 101 R CA -0.995 55.024 56.100 -0.134 0.000 0.893 101 R CB 1.458 31.673 30.300 -0.142 0.000 1.233 101 R HN -0.236 nan 8.270 nan 0.000 0.464 102 K N 2.953 123.248 120.400 -0.175 0.000 2.413 102 K HA 0.434 4.735 4.320 -0.031 0.000 0.257 102 K C -1.142 175.314 176.600 -0.239 0.000 0.946 102 K CA -0.642 55.538 56.287 -0.177 0.000 0.823 102 K CB 1.319 33.797 32.500 -0.036 0.000 1.109 102 K HN 0.624 nan 8.250 nan 0.000 0.427 103 I N 3.486 123.815 120.570 -0.402 0.000 2.336 103 I HA 0.168 4.319 4.170 -0.031 0.000 0.292 103 I C -0.164 175.834 176.117 -0.198 0.000 0.991 103 I CA -0.738 60.335 61.300 -0.377 0.000 1.227 103 I CB 2.070 39.685 38.000 -0.641 0.000 1.366 103 I HN 0.572 nan 8.210 nan 0.000 0.466 104 T N 7.369 121.858 114.554 -0.108 0.000 2.728 104 T HA 0.404 4.735 4.350 -0.031 0.000 0.296 104 T C 0.263 174.933 174.700 -0.050 0.000 0.940 104 T CA -0.506 61.580 62.100 -0.024 0.000 1.013 104 T CB 0.273 69.140 68.868 -0.001 0.000 0.912 104 T HN 0.273 nan 8.240 nan 0.000 0.484 105 L N 5.828 127.020 121.223 -0.052 0.000 2.506 105 L HA 0.177 4.499 4.340 -0.031 0.000 0.281 105 L C -1.200 175.486 176.870 -0.306 0.000 1.228 105 L CA -1.471 53.258 54.840 -0.186 0.000 0.850 105 L CB 0.164 42.057 42.059 -0.276 0.000 1.110 105 L HN 0.424 nan 8.230 nan 0.000 0.496 106 P HA 0.096 nan 4.420 nan 0.000 0.235 106 P C -1.476 175.726 177.300 -0.164 0.000 1.725 106 P CA 0.190 63.157 63.100 -0.221 0.000 0.894 106 P CB -0.363 31.306 31.700 -0.052 0.000 1.704 107 Y N -3.471 116.956 120.300 0.212 0.000 2.641 107 Y HA 0.488 5.017 4.550 -0.034 0.000 0.333 107 Y C 0.207 176.254 175.900 0.245 0.000 1.174 107 Y CA -1.863 56.350 58.100 0.188 0.000 1.057 107 Y CB -0.129 38.435 38.460 0.174 0.000 1.322 107 Y HN -0.115 nan 8.280 nan 0.000 0.457 108 S N -0.275 115.612 115.700 0.311 0.000 2.641 108 S HA 0.468 4.920 4.470 -0.031 0.000 0.261 108 S C 1.124 175.587 174.600 -0.228 0.000 1.257 108 S CA -0.107 58.170 58.200 0.128 0.000 0.983 108 S CB 0.809 64.023 63.200 0.023 0.000 0.990 108 S HN 1.438 nan 8.310 nan 0.000 0.572 109 G N -0.104 108.213 108.800 -0.805 0.000 2.920 109 G HA2 0.002 3.944 3.960 -0.031 0.000 0.208 109 G HA3 0.002 3.944 3.960 -0.031 0.000 0.208 109 G C 0.556 175.013 174.900 -0.737 0.000 1.159 109 G CA -0.422 43.762 45.100 -1.526 0.000 0.784 109 G HN 0.809 nan 8.290 nan 0.000 0.535 110 N N 0.164 118.598 118.700 -0.443 0.000 2.411 110 N HA -0.076 4.646 4.740 -0.031 0.000 0.261 110 N C 0.840 176.249 175.510 -0.168 0.000 1.248 110 N CA -0.258 52.619 53.050 -0.288 0.000 0.885 110 N CB 0.389 38.787 38.487 -0.148 0.000 1.062 110 N HN 0.095 nan 8.380 nan 0.000 0.471 111 Y N 3.244 123.464 120.300 -0.133 0.000 2.151 111 Y HA -0.230 4.301 4.550 -0.032 0.000 0.284 111 Y C 1.928 177.781 175.900 -0.078 0.000 1.166 111 Y CA 1.500 59.544 58.100 -0.094 0.000 1.163 111 Y CB -0.321 38.103 38.460 -0.059 0.000 0.974 111 Y HN 0.646 nan 8.280 nan 0.000 0.511 112 E N -0.471 119.795 120.200 0.109 0.000 2.038 112 E HA -0.172 4.159 4.350 -0.031 0.000 0.195 112 E C 2.277 178.889 176.600 0.020 0.000 1.000 112 E CA 1.206 57.635 56.400 0.049 0.000 0.803 112 E CB -0.229 29.493 29.700 0.037 0.000 0.750 112 E HN 0.147 nan 8.360 nan 0.000 0.448 113 R N 0.265 120.769 120.500 0.007 0.000 2.081 113 R HA -0.041 4.281 4.340 -0.031 0.000 0.235 113 R C 2.517 178.785 176.300 -0.055 0.000 1.131 113 R CA 0.888 56.994 56.100 0.010 0.000 0.960 113 R CB -1.002 29.324 30.300 0.043 0.000 0.856 113 R HN 0.273 nan 8.270 nan 0.000 0.436 114 L N 0.835 121.994 121.223 -0.106 0.000 2.046 114 L HA -0.207 4.115 4.340 -0.031 0.000 0.208 114 L C 2.589 179.373 176.870 -0.144 0.000 1.077 114 L CA 1.422 56.130 54.840 -0.219 0.000 0.747 114 L CB -0.354 41.640 42.059 -0.108 0.000 0.896 114 L HN 0.243 nan 8.230 nan 0.000 0.432 115 Q N -0.280 119.489 119.800 -0.052 0.000 2.079 115 Q HA -0.221 4.101 4.340 -0.031 0.000 0.200 115 Q C 2.314 178.291 176.000 -0.038 0.000 0.974 115 Q CA 1.796 57.575 55.803 -0.040 0.000 0.840 115 Q CB -0.189 28.535 28.738 -0.024 0.000 0.898 115 Q HN 0.612 nan 8.270 nan 0.000 0.430 116 I N -0.385 120.170 120.570 -0.025 0.000 2.179 116 I HA -0.227 3.924 4.170 -0.031 0.000 0.242 116 I C 2.170 178.282 176.117 -0.007 0.000 1.088 116 I CA 1.515 62.811 61.300 -0.006 0.000 1.357 116 I CB -0.260 37.749 38.000 0.016 0.000 1.051 116 I HN 0.100 nan 8.210 nan 0.000 0.409 117 A N 1.159 123.958 122.820 -0.034 0.000 1.940 117 A HA -0.140 4.162 4.320 -0.031 0.000 0.219 117 A C 2.455 180.017 177.584 -0.037 0.000 1.176 117 A CA 2.007 54.030 52.037 -0.023 0.000 0.631 117 A CB -1.065 17.844 19.000 -0.152 0.000 0.814 117 A HN 0.666 nan 8.150 nan 0.000 0.446 118 A N -2.327 120.447 122.820 -0.076 0.000 2.072 118 A HA 0.385 4.687 4.320 -0.031 0.000 0.216 118 A C 2.004 179.571 177.584 -0.029 0.000 1.156 118 A CA 1.386 53.390 52.037 -0.055 0.000 0.701 118 A CB -0.768 18.192 19.000 -0.067 0.000 0.816 118 A HN 1.942 nan 8.150 nan 0.000 0.458 119 G N -0.768 108.018 108.800 -0.023 0.000 2.157 119 G HA2 -0.238 3.703 3.960 -0.031 0.000 0.248 119 G HA3 -0.238 3.703 3.960 -0.031 0.000 0.248 119 G C 0.004 174.894 174.900 -0.018 0.000 0.979 119 G CA 0.578 45.670 45.100 -0.013 0.000 0.650 119 G HN 1.147 nan 8.290 nan 0.000 0.529 120 K N -0.817 119.568 120.400 -0.026 0.000 2.562 120 K HA 0.647 4.948 4.320 -0.031 0.000 0.267 120 K C -3.349 173.228 176.600 -0.037 0.000 0.938 120 K CA -2.095 54.175 56.287 -0.029 0.000 0.840 120 K CB 2.679 35.162 32.500 -0.029 0.000 1.390 120 K HN 0.014 nan 8.250 nan 0.000 0.428 121 P HA 0.042 nan 4.420 nan 0.000 0.274 121 P C -0.159 177.098 177.300 -0.073 0.000 1.246 121 P CA -0.505 62.561 63.100 -0.056 0.000 0.795 121 P CB 0.739 32.408 31.700 -0.052 0.000 1.006 122 R N 0.708 121.142 120.500 -0.110 0.000 2.307 122 R HA -0.042 4.279 4.340 -0.031 0.000 0.199 122 R C 0.882 177.121 176.300 -0.102 0.000 1.000 122 R CA 0.892 56.920 56.100 -0.120 0.000 1.023 122 R CB -0.588 29.599 30.300 -0.188 0.000 0.908 122 R HN 0.249 nan 8.270 nan 0.000 0.473 123 E N 1.448 121.593 120.200 -0.091 0.000 2.219 123 E HA -0.111 4.221 4.350 -0.031 0.000 0.198 123 E C 1.105 177.674 176.600 -0.051 0.000 0.998 123 E CA 1.271 57.631 56.400 -0.067 0.000 0.818 123 E CB 0.136 29.803 29.700 -0.056 0.000 0.741 123 E HN 0.294 nan 8.360 nan 0.000 0.477 124 K N -0.252 120.119 120.400 -0.049 0.000 2.358 124 K HA 0.218 4.520 4.320 -0.031 0.000 0.200 124 K C -0.057 176.521 176.600 -0.037 0.000 1.030 124 K CA 0.027 56.291 56.287 -0.038 0.000 1.097 124 K CB 0.911 33.391 32.500 -0.033 0.000 0.862 124 K HN 0.160 nan 8.250 nan 0.000 0.534 125 I N 3.759 124.303 120.570 -0.044 0.000 2.306 125 I HA 0.172 4.324 4.170 -0.031 0.000 0.288 125 I C -2.421 173.673 176.117 -0.038 0.000 1.036 125 I CA -2.390 58.887 61.300 -0.039 0.000 1.221 125 I CB 1.111 39.086 38.000 -0.041 0.000 1.385 125 I HN -0.278 nan 8.210 nan 0.000 0.472 126 P HA 0.091 nan 4.420 nan 0.000 0.265 126 P C -0.545 176.734 177.300 -0.035 0.000 1.187 126 P CA 0.304 63.384 63.100 -0.034 0.000 0.766 126 P CB 0.441 32.122 31.700 -0.030 0.000 0.820 127 I N -1.022 119.523 120.570 -0.042 0.000 3.108 127 I HA 0.977 5.129 4.170 -0.031 0.000 0.312 127 I C 0.127 176.204 176.117 -0.066 0.000 1.095 127 I CA -0.980 60.293 61.300 -0.044 0.000 1.000 127 I CB 2.304 40.282 38.000 -0.037 0.000 1.229 127 I HN 0.579 nan 8.210 nan 0.000 0.454 128 G N 1.562 110.312 108.800 -0.084 0.000 2.368 128 G HA2 0.089 4.031 3.960 -0.031 0.000 0.302 128 G HA3 0.089 4.031 3.960 -0.031 0.000 0.302 128 G C -0.332 174.494 174.900 -0.124 0.000 1.329 128 G CA -0.560 44.463 45.100 -0.129 0.000 0.935 128 G HN 0.702 nan 8.290 nan 0.000 0.590 129 L N 0.192 121.320 121.223 -0.158 0.000 2.072 129 L HA 0.031 4.353 4.340 -0.031 0.000 0.205 129 L C -0.239 176.621 176.870 -0.017 0.000 1.079 129 L CA 1.599 56.390 54.840 -0.082 0.000 0.752 129 L CB -1.049 40.958 42.059 -0.087 0.000 0.906 129 L HN 0.358 nan 8.230 nan 0.000 0.436 130 P HA -0.164 nan 4.420 nan 0.000 0.216 130 P C 1.506 178.797 177.300 -0.016 0.000 1.150 130 P CA 1.703 64.794 63.100 -0.015 0.000 0.837 130 P CB 0.027 31.717 31.700 -0.018 0.000 0.786 131 A N -0.772 122.034 122.820 -0.024 0.000 1.933 131 A HA -0.172 4.130 4.320 -0.031 0.000 0.218 131 A C 2.087 179.666 177.584 -0.009 0.000 1.175 131 A CA 1.327 53.352 52.037 -0.020 0.000 0.628 131 A CB -1.587 17.397 19.000 -0.026 0.000 0.814 131 A HN 0.150 nan 8.150 nan 0.000 0.444 132 L N 0.418 121.645 121.223 0.006 0.000 2.056 132 L HA -0.120 4.201 4.340 -0.031 0.000 0.207 132 L C 1.908 178.796 176.870 0.029 0.000 1.078 132 L CA 2.717 57.578 54.840 0.034 0.000 0.749 132 L CB -0.814 41.298 42.059 0.090 0.000 0.901 132 L HN 0.504 nan 8.230 nan 0.000 0.433 133 D N -1.464 118.955 120.400 0.032 0.000 2.116 133 D HA -0.223 4.399 4.640 -0.031 0.000 0.193 133 D C 1.863 178.166 176.300 0.006 0.000 0.998 133 D CA 1.974 55.990 54.000 0.027 0.000 0.836 133 D CB -0.023 40.799 40.800 0.038 0.000 0.951 133 D HN 0.399 nan 8.370 nan 0.000 0.449 134 T N -0.429 114.122 114.554 -0.005 0.000 2.720 134 T HA -0.127 4.204 4.350 -0.031 0.000 0.268 134 T C 1.944 176.626 174.700 -0.031 0.000 1.037 134 T CA 1.520 63.611 62.100 -0.015 0.000 1.144 134 T CB -0.541 68.316 68.868 -0.019 0.000 0.864 134 T HN 0.310 nan 8.240 nan 0.000 0.444 135 A N 1.065 123.863 122.820 -0.037 0.000 1.898 135 A HA 0.029 4.331 4.320 -0.031 0.000 0.216 135 A C 2.284 179.804 177.584 -0.106 0.000 1.181 135 A CA 1.051 53.050 52.037 -0.065 0.000 0.620 135 A CB -0.727 18.244 19.000 -0.049 0.000 0.819 135 A HN 0.511 nan 8.150 nan 0.000 0.442 136 I N -0.162 120.354 120.570 -0.089 0.000 2.208 136 I HA -0.249 3.902 4.170 -0.031 0.000 0.245 136 I C 2.697 178.746 176.117 -0.113 0.000 1.097 136 I CA 1.511 62.739 61.300 -0.119 0.000 1.363 136 I CB -0.312 37.641 38.000 -0.079 0.000 1.051 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 S N 0.014 115.677 115.700 -0.062 0.000 2.368 137 S HA -0.182 4.269 4.470 -0.031 0.000 0.225 137 S C 2.071 176.646 174.600 -0.040 0.000 1.030 137 S CA 1.977 60.156 58.200 -0.034 0.000 0.999 137 S CB -0.379 62.822 63.200 0.003 0.000 0.844 137 S HN 0.459 nan 8.310 nan 0.000 0.459 138 T N 2.613 117.133 114.554 -0.056 0.000 2.746 138 T HA 0.065 4.396 4.350 -0.031 0.000 0.267 138 T C 1.622 176.261 174.700 -0.102 0.000 1.039 138 T CA 0.873 62.939 62.100 -0.056 0.000 1.142 138 T CB -0.333 68.496 68.868 -0.064 0.000 0.866 138 T HN 0.266 nan 8.240 nan 0.000 0.444 139 L N 0.550 121.663 121.223 -0.184 0.000 2.376 139 L HA 0.087 4.408 4.340 -0.031 0.000 0.219 139 L C 2.173 178.910 176.870 -0.222 0.000 1.133 139 L CA 0.449 55.118 54.840 -0.285 0.000 0.816 139 L CB -0.492 41.226 42.059 -0.568 0.000 0.933 139 L HN 0.273 nan 8.230 nan 0.000 0.449 140 L N -1.119 119.977 121.223 -0.211 0.000 2.201 140 L HA -0.134 4.188 4.340 -0.031 0.000 0.212 140 L C 0.179 176.725 176.870 -0.539 0.000 1.105 140 L CA 0.933 55.570 54.840 -0.338 0.000 0.775 140 L CB -0.237 41.601 42.059 -0.369 0.000 0.913 140 L HN 0.341 nan 8.230 nan 0.000 0.440 141 H N -2.966 116.111 119.070 0.012 0.000 2.744 141 H HA 0.210 4.771 4.556 0.009 0.000 0.339 141 H C -0.962 174.412 175.328 0.075 0.000 1.004 141 H CA -0.873 55.217 56.048 0.070 0.000 1.257 141 H CB 0.990 30.783 29.762 0.051 0.000 1.552 141 H HN -0.133 nan 8.280 nan 0.000 0.522 142 Y N 3.305 123.687 120.300 0.137 0.000 2.802 142 Y HA 0.067 4.596 4.550 -0.035 0.000 0.333 142 Y C -0.259 175.691 175.900 0.083 0.000 1.244 142 Y CA 0.476 58.630 58.100 0.090 0.000 1.558 142 Y CB 0.230 38.837 38.460 0.245 0.000 1.233 142 Y HN 0.647 nan 8.280 nan 0.000 0.547 143 D N 3.831 123.905 120.400 -0.544 0.000 2.452 143 D HA 0.069 4.691 4.640 -0.031 0.000 0.226 143 D C 0.302 176.317 176.300 -0.476 0.000 1.366 143 D CA 0.281 53.974 54.000 -0.510 0.000 0.986 143 D CB 1.145 41.832 40.800 -0.187 0.000 1.420 143 D HN 0.563 nan 8.370 nan 0.000 0.583 144 S N 1.874 117.246 115.700 -0.546 0.000 2.387 144 S HA -0.131 4.320 4.470 -0.031 0.000 0.226 144 S C 1.617 176.305 174.600 0.147 0.000 1.026 144 S CA 1.524 59.667 58.200 -0.095 0.000 0.972 144 S CB -0.259 62.962 63.200 0.035 0.000 0.814 144 S HN 0.437 nan 8.310 nan 0.000 0.477 145 T N 2.838 117.421 114.554 0.048 0.000 2.708 145 T HA 0.061 4.393 4.350 -0.031 0.000 0.266 145 T C 2.233 176.939 174.700 0.010 0.000 1.037 145 T CA 1.519 63.648 62.100 0.048 0.000 1.146 145 T CB -0.878 68.000 68.868 0.016 0.000 0.865 145 T HN 0.636 nan 8.240 nan 0.000 0.435 146 A N 1.410 124.216 122.820 -0.024 0.000 1.930 146 A HA 0.227 4.528 4.320 -0.031 0.000 0.217 146 A C 2.642 180.212 177.584 -0.023 0.000 1.175 146 A CA 1.694 53.713 52.037 -0.031 0.000 0.627 146 A CB -1.060 17.913 19.000 -0.045 0.000 0.815 146 A HN 0.504 nan 8.150 nan 0.000 0.443 147 A N -0.111 122.707 122.820 -0.004 0.000 1.972 147 A HA 0.167 4.469 4.320 -0.031 0.000 0.219 147 A C 2.443 180.065 177.584 0.063 0.000 1.169 147 A CA 1.920 53.974 52.037 0.027 0.000 0.635 147 A CB -0.874 18.182 19.000 0.093 0.000 0.810 147 A HN 1.011 nan 8.150 nan 0.000 0.446 148 A N -0.421 122.423 122.820 0.040 0.000 1.902 148 A HA 0.104 4.405 4.320 -0.031 0.000 0.217 148 A C 2.388 179.932 177.584 -0.067 0.000 1.181 148 A CA 1.933 53.885 52.037 -0.142 0.000 0.623 148 A CB -1.302 17.491 19.000 -0.344 0.000 0.818 148 A HN 0.702 nan 8.150 nan 0.000 0.443 149 G N -0.778 107.995 108.800 -0.045 0.000 2.408 149 G HA2 0.079 4.021 3.960 -0.031 0.000 0.217 149 G HA3 0.079 4.021 3.960 -0.031 0.000 0.217 149 G C 1.709 176.597 174.900 -0.020 0.000 1.150 149 G CA 1.266 46.347 45.100 -0.031 0.000 0.776 149 G HN 0.772 nan 8.290 nan 0.000 0.542 150 A N 0.524 123.327 122.820 -0.029 0.000 1.930 150 A HA 0.138 4.439 4.320 -0.031 0.000 0.217 150 A C 2.400 179.965 177.584 -0.031 0.000 1.175 150 A CA 1.110 53.119 52.037 -0.046 0.000 0.627 150 A CB -0.345 18.603 19.000 -0.088 0.000 0.815 150 A HN 0.348 nan 8.150 nan 0.000 0.443 151 L N -0.730 120.494 121.223 0.002 0.000 2.109 151 L HA -0.117 4.205 4.340 -0.031 0.000 0.207 151 L C 2.486 179.424 176.870 0.114 0.000 1.086 151 L CA 0.710 55.594 54.840 0.072 0.000 0.760 151 L CB -0.467 41.717 42.059 0.208 0.000 0.910 151 L HN 0.355 nan 8.230 nan 0.000 0.437 152 L N -0.959 120.320 121.223 0.093 0.000 2.042 152 L HA -0.226 4.095 4.340 -0.031 0.000 0.210 152 L C 2.507 179.437 176.870 0.100 0.000 1.076 152 L CA 1.013 55.928 54.840 0.125 0.000 0.749 152 L CB -0.555 41.541 42.059 0.062 0.000 0.893 152 L HN 0.073 nan 8.230 nan 0.000 0.432 153 V N -0.241 119.703 119.914 0.049 0.000 2.307 153 V HA -0.289 3.812 4.120 -0.031 0.000 0.245 153 V C 2.338 178.469 176.094 0.062 0.000 1.045 153 V CA 1.750 64.072 62.300 0.037 0.000 1.024 153 V CB -0.418 31.410 31.823 0.008 0.000 0.651 153 V HN 0.331 nan 8.190 nan 0.000 0.449 154 L N -0.017 121.239 121.223 0.056 0.000 1.994 154 L HA -0.150 4.172 4.340 -0.031 0.000 0.208 154 L C 2.215 179.155 176.870 0.118 0.000 1.071 154 L CA 1.946 56.829 54.840 0.071 0.000 0.745 154 L CB -0.452 41.618 42.059 0.018 0.000 0.892 154 L HN 0.203 nan 8.230 nan 0.000 0.431 155 I N -0.601 120.050 120.570 0.135 0.000 2.163 155 I HA -0.365 3.786 4.170 -0.031 0.000 0.243 155 I C 2.565 178.774 176.117 0.153 0.000 1.085 155 I CA 1.743 63.130 61.300 0.145 0.000 1.347 155 I CB -0.406 37.676 38.000 0.137 0.000 1.044 155 I HN 0.428 nan 8.210 nan 0.000 0.408 156 Q N -0.195 119.708 119.800 0.171 0.000 2.119 156 Q HA -0.165 4.156 4.340 -0.031 0.000 0.201 156 Q C 2.114 178.188 176.000 0.123 0.000 0.972 156 Q CA 2.018 57.910 55.803 0.147 0.000 0.847 156 Q CB -0.268 28.532 28.738 0.103 0.000 0.903 156 Q HN 0.638 nan 8.270 nan 0.000 0.433 157 T N -2.744 111.888 114.554 0.129 0.000 3.113 157 T HA 0.003 4.334 4.350 -0.031 0.000 0.256 157 T C 1.613 176.476 174.700 0.270 0.000 1.131 157 T CA 0.972 63.176 62.100 0.174 0.000 1.074 157 T CB 0.031 68.976 68.868 0.128 0.000 0.944 157 T HN 0.377 nan 8.240 nan 0.000 0.516 158 T N -0.569 114.102 114.554 0.196 0.000 3.518 158 T HA 0.577 4.909 4.350 -0.031 0.000 0.211 158 T C 2.294 177.002 174.700 0.014 0.000 0.940 158 T CA 0.479 62.678 62.100 0.165 0.000 1.307 158 T CB -0.769 68.252 68.868 0.255 0.000 1.392 158 T HN 0.180 nan 8.240 nan 0.000 0.382 159 A N 2.131 124.964 122.820 0.022 0.000 1.884 159 A HA -0.177 4.125 4.320 -0.031 0.000 0.219 159 A C 2.356 179.872 177.584 -0.113 0.000 1.197 159 A CA 2.117 54.117 52.037 -0.062 0.000 0.637 159 A CB -0.999 17.983 19.000 -0.029 0.000 0.827 159 A HN 0.667 nan 8.150 nan 0.000 0.450 160 E N -0.279 119.916 120.200 -0.008 0.000 2.106 160 E HA -0.094 4.238 4.350 -0.031 0.000 0.192 160 E C 2.351 179.004 176.600 0.088 0.000 0.984 160 E CA 1.148 57.581 56.400 0.056 0.000 0.806 160 E CB -0.659 29.138 29.700 0.162 0.000 0.750 160 E HN 0.608 nan 8.360 nan 0.000 0.458 161 A N 1.799 124.655 122.820 0.061 0.000 1.902 161 A HA -0.095 4.206 4.320 -0.031 0.000 0.217 161 A C 2.471 180.012 177.584 -0.072 0.000 1.181 161 A CA 2.050 54.114 52.037 0.044 0.000 0.623 161 A CB -0.618 18.437 19.000 0.092 0.000 0.818 161 A HN 0.269 nan 8.150 nan 0.000 0.443 162 A N -0.080 122.642 122.820 -0.164 0.000 1.908 162 A HA -0.209 4.093 4.320 -0.031 0.000 0.218 162 A C 2.246 179.694 177.584 -0.228 0.000 1.181 162 A CA 1.718 53.618 52.037 -0.228 0.000 0.627 162 A CB -0.475 18.376 19.000 -0.248 0.000 0.818 162 A HN 0.572 nan 8.150 nan 0.000 0.445 163 R N -2.350 117.961 120.500 -0.314 0.000 2.115 163 R HA 0.047 4.369 4.340 -0.031 0.000 0.230 163 R C -0.655 175.271 176.300 -0.623 0.000 1.111 163 R CA 0.713 56.469 56.100 -0.574 0.000 0.976 163 R CB -0.072 29.607 30.300 -1.035 0.000 0.870 163 R HN 0.475 nan 8.270 nan 0.000 0.445 164 F N -0.376 119.554 119.950 -0.034 0.000 2.562 164 F HA 0.274 4.783 4.527 -0.032 0.000 0.319 164 F C 0.882 176.715 175.800 0.054 0.000 1.154 164 F CA -1.080 56.952 58.000 0.053 0.000 0.931 164 F CB 1.803 40.867 39.000 0.107 0.000 1.198 164 F HN -0.336 nan 8.300 nan 0.000 0.444 165 K N 2.128 122.666 120.400 0.230 0.000 2.147 165 K HA -0.238 4.064 4.320 -0.031 0.000 0.205 165 K C 1.807 178.510 176.600 0.171 0.000 1.049 165 K CA 1.673 58.047 56.287 0.145 0.000 0.936 165 K CB -0.166 32.401 32.500 0.111 0.000 0.722 165 K HN 0.748 nan 8.250 nan 0.000 0.446 166 Y N 1.089 121.468 120.300 0.132 0.000 2.165 166 Y HA -0.201 4.331 4.550 -0.030 0.000 0.286 166 Y C 1.630 177.571 175.900 0.068 0.000 1.155 166 Y CA 1.717 59.864 58.100 0.079 0.000 1.164 166 Y CB -0.006 38.483 38.460 0.047 0.000 0.978 166 Y HN 0.028 nan 8.280 nan 0.000 0.513 167 I N 0.003 120.651 120.570 0.130 0.000 2.353 167 I HA -0.221 3.930 4.170 -0.031 0.000 0.248 167 I C 2.493 178.618 176.117 0.013 0.000 1.119 167 I CA 1.524 62.848 61.300 0.040 0.000 1.417 167 I CB -0.470 37.634 38.000 0.174 0.000 1.078 167 I HN 0.321 nan 8.210 nan 0.000 0.421 168 E N 1.255 121.496 120.200 0.069 0.000 2.058 168 E HA -0.311 4.021 4.350 -0.031 0.000 0.194 168 E C 2.136 178.782 176.600 0.077 0.000 0.997 168 E CA 1.653 58.120 56.400 0.111 0.000 0.801 168 E CB -0.035 29.684 29.700 0.032 0.000 0.746 168 E HN 0.524 nan 8.360 nan 0.000 0.450 169 Q N -0.332 119.449 119.800 -0.031 0.000 2.135 169 Q HA -0.204 4.118 4.340 -0.031 0.000 0.204 169 Q C 2.391 178.291 176.000 -0.166 0.000 0.981 169 Q CA 1.462 57.212 55.803 -0.088 0.000 0.856 169 Q CB -0.041 28.630 28.738 -0.113 0.000 0.902 169 Q HN 0.331 nan 8.270 nan 0.000 0.425 170 Q N 0.041 119.672 119.800 -0.281 0.000 2.124 170 Q HA -0.141 4.181 4.340 -0.031 0.000 0.202 170 Q C 2.124 178.021 176.000 -0.172 0.000 0.977 170 Q CA 0.995 56.635 55.803 -0.271 0.000 0.850 170 Q CB -0.058 28.480 28.738 -0.333 0.000 0.901 170 Q HN 0.427 nan 8.270 nan 0.000 0.429 171 I N 0.914 121.401 120.570 -0.140 0.000 2.353 171 I HA -0.202 3.949 4.170 -0.031 0.000 0.248 171 I C 2.256 178.200 176.117 -0.289 0.000 1.119 171 I CA 1.121 62.284 61.300 -0.228 0.000 1.417 171 I CB -1.198 36.623 38.000 -0.299 0.000 1.078 171 I HN 0.253 nan 8.210 nan 0.000 0.421 172 Q N 0.702 120.408 119.800 -0.157 0.000 2.135 172 Q HA -0.211 4.110 4.340 -0.031 0.000 0.204 172 Q C 2.001 177.908 176.000 -0.154 0.000 0.981 172 Q CA 1.411 57.142 55.803 -0.121 0.000 0.856 172 Q CB -0.153 28.593 28.738 0.014 0.000 0.902 172 Q HN 0.574 nan 8.270 nan 0.000 0.425 173 E N 0.417 120.539 120.200 -0.129 0.000 2.268 173 E HA -0.125 4.207 4.350 -0.031 0.000 0.195 173 E C 0.894 177.417 176.600 -0.128 0.000 0.995 173 E CA 0.555 56.890 56.400 -0.108 0.000 0.836 173 E CB 0.104 29.747 29.700 -0.095 0.000 0.763 173 E HN 0.196 nan 8.360 nan 0.000 0.491 174 R N -0.049 120.350 120.500 -0.169 0.000 2.702 174 R HA 0.257 4.579 4.340 -0.031 0.000 0.314 174 R C 1.260 177.420 176.300 -0.233 0.000 1.152 174 R CA -0.040 55.964 56.100 -0.161 0.000 1.097 174 R CB 0.592 30.807 30.300 -0.141 0.000 1.343 174 R HN 0.027 nan 8.270 nan 0.000 0.575 175 A N 0.044 122.646 122.820 -0.364 0.000 2.015 175 A HA -0.130 4.172 4.320 -0.031 0.000 0.219 175 A C 0.766 178.018 177.584 -0.554 0.000 1.163 175 A CA 1.211 52.896 52.037 -0.586 0.000 0.646 175 A CB -0.061 18.365 19.000 -0.956 0.000 0.806 175 A HN 0.392 nan 8.150 nan 0.000 0.448 176 Y N -2.133 118.148 120.300 -0.032 0.000 2.563 176 Y HA 0.414 4.944 4.550 -0.033 0.000 0.250 176 Y C 0.562 176.439 175.900 -0.038 0.000 1.126 176 Y CA -0.443 57.638 58.100 -0.031 0.000 1.231 176 Y CB 0.494 38.941 38.460 -0.022 0.000 1.288 176 Y HN 0.243 nan 8.280 nan 0.000 0.537 177 R N 0.950 121.478 120.500 0.048 0.000 2.508 177 R HA 0.263 4.584 4.340 -0.031 0.000 0.283 177 R C -1.767 174.517 176.300 -0.026 0.000 1.120 177 R CA -0.493 55.617 56.100 0.016 0.000 0.958 177 R CB 1.113 31.428 30.300 0.025 0.000 1.215 177 R HN -0.080 nan 8.270 nan 0.000 0.427 178 D N 2.518 122.901 120.400 -0.029 0.000 2.362 178 D HA 0.148 4.770 4.640 -0.031 0.000 0.242 178 D C -0.424 175.854 176.300 -0.036 0.000 1.132 178 D CA 0.440 54.416 54.000 -0.041 0.000 0.907 178 D CB 1.422 42.201 40.800 -0.035 0.000 1.195 178 D HN 0.500 nan 8.370 nan 0.000 0.429 179 E N 0.233 120.407 120.200 -0.043 0.000 2.352 179 E HA 0.296 4.627 4.350 -0.031 0.000 0.280 179 E C -0.742 175.835 176.600 -0.038 0.000 0.930 179 E CA -0.878 55.500 56.400 -0.036 0.000 0.765 179 E CB 1.878 31.557 29.700 -0.035 0.000 1.219 179 E HN 0.216 nan 8.360 nan 0.000 0.434 180 V N 1.320 121.214 119.914 -0.033 0.000 2.928 180 V HA 0.207 4.309 4.120 -0.031 0.000 0.307 180 V C -2.192 173.881 176.094 -0.035 0.000 1.105 180 V CA -1.025 61.254 62.300 -0.035 0.000 1.223 180 V CB -0.380 31.423 31.823 -0.033 0.000 0.930 180 V HN 0.585 nan 8.190 nan 0.000 0.499 181 P HA 0.125 nan 4.420 nan 0.000 0.266 181 P C 0.180 177.473 177.300 -0.011 0.000 1.195 181 P CA 0.181 63.263 63.100 -0.029 0.000 0.768 181 P CB 0.407 32.082 31.700 -0.041 0.000 0.838 182 S N 1.501 117.213 115.700 0.020 0.000 2.569 182 S HA 0.008 4.460 4.470 -0.031 0.000 0.274 182 S C 1.473 176.085 174.600 0.021 0.000 1.353 182 S CA -0.063 58.163 58.200 0.044 0.000 1.023 182 S CB -0.203 63.073 63.200 0.125 0.000 0.876 182 S HN 0.402 nan 8.310 nan 0.000 0.540 183 S N 2.237 117.938 115.700 0.000 0.000 2.374 183 S HA -0.181 4.271 4.470 -0.031 0.000 0.227 183 S C 2.315 176.889 174.600 -0.044 0.000 1.037 183 S CA 1.385 59.569 58.200 -0.026 0.000 1.024 183 S CB -1.206 61.977 63.200 -0.029 0.000 0.861 183 S HN 0.959 nan 8.310 nan 0.000 0.456 184 A N 1.225 124.015 122.820 -0.049 0.000 1.883 184 A HA -0.168 4.134 4.320 -0.031 0.000 0.217 184 A C 2.363 179.881 177.584 -0.110 0.000 1.186 184 A CA 2.240 54.188 52.037 -0.148 0.000 0.624 184 A CB -1.477 17.339 19.000 -0.307 0.000 0.822 184 A HN 0.486 nan 8.150 nan 0.000 0.444 185 T N 0.512 115.110 114.554 0.073 0.000 2.652 185 T HA -0.137 4.194 4.350 -0.031 0.000 0.267 185 T C 1.818 176.489 174.700 -0.049 0.000 1.039 185 T CA 1.553 63.703 62.100 0.083 0.000 1.153 185 T CB -0.334 68.599 68.868 0.109 0.000 0.863 185 T HN 0.331 nan 8.240 nan 0.000 0.428 186 I N 1.321 121.856 120.570 -0.059 0.000 2.163 186 I HA -0.155 3.997 4.170 -0.031 0.000 0.243 186 I C 2.772 178.840 176.117 -0.082 0.000 1.085 186 I CA 1.253 62.498 61.300 -0.091 0.000 1.347 186 I CB -1.543 36.401 38.000 -0.093 0.000 1.044 186 I HN 0.273 nan 8.210 nan 0.000 0.408 187 S N 1.017 116.664 115.700 -0.088 0.000 2.359 187 S HA -0.170 4.281 4.470 -0.031 0.000 0.224 187 S C 2.164 176.698 174.600 -0.111 0.000 1.035 187 S CA 1.385 59.534 58.200 -0.085 0.000 1.018 187 S CB -0.287 62.855 63.200 -0.098 0.000 0.876 187 S HN 0.388 nan 8.310 nan 0.000 0.448 188 L N 0.937 122.013 121.223 -0.245 0.000 2.046 188 L HA -0.090 4.232 4.340 -0.031 0.000 0.208 188 L C 2.719 179.439 176.870 -0.250 0.000 1.077 188 L CA 1.655 56.188 54.840 -0.511 0.000 0.747 188 L CB -0.663 40.728 42.059 -1.115 0.000 0.896 188 L HN 0.402 nan 8.230 nan 0.000 0.432 189 E N 0.130 120.285 120.200 -0.075 0.000 2.058 189 E HA -0.213 4.119 4.350 -0.031 0.000 0.194 189 E C 1.809 178.584 176.600 0.291 0.000 0.997 189 E CA 1.279 57.800 56.400 0.201 0.000 0.801 189 E CB -0.196 29.606 29.700 0.170 0.000 0.746 189 E HN 0.439 nan 8.360 nan 0.000 0.450 190 N N 0.079 118.879 118.700 0.167 0.000 2.459 190 N HA -0.027 4.694 4.740 -0.031 0.000 0.181 190 N C 1.041 176.663 175.510 0.186 0.000 1.046 190 N CA 0.674 53.827 53.050 0.171 0.000 0.904 190 N CB 0.220 38.755 38.487 0.080 0.000 0.964 190 N HN -0.044 nan 8.380 nan 0.000 0.444 191 S N -0.991 114.830 115.700 0.202 0.000 2.539 191 S HA 0.054 4.505 4.470 -0.031 0.000 0.221 191 S C 1.124 175.916 174.600 0.320 0.000 0.987 191 S CA -0.689 57.632 58.200 0.201 0.000 0.929 191 S CB 0.212 63.492 63.200 0.134 0.000 0.832 191 S HN 0.465 nan 8.310 nan 0.000 0.492 192 W N 2.581 124.044 121.300 0.272 0.000 2.358 192 W HA -0.081 4.562 4.660 -0.029 0.000 0.303 192 W C 2.402 179.005 176.519 0.141 0.000 1.208 192 W CA 1.312 58.846 57.345 0.314 0.000 1.274 192 W CB -0.620 29.042 29.460 0.336 0.000 1.138 192 W HN 0.262 nan 8.180 nan 0.000 0.515 193 S N -0.197 115.545 115.700 0.069 0.000 2.356 193 S HA -0.099 4.352 4.470 -0.031 0.000 0.223 193 S C 2.122 176.616 174.600 -0.176 0.000 1.032 193 S CA 1.938 60.035 58.200 -0.172 0.000 1.005 193 S CB -1.216 61.986 63.200 0.004 0.000 0.867 193 S HN 0.382 nan 8.310 nan 0.000 0.449 194 G N 1.695 110.460 108.800 -0.058 0.000 2.491 194 G HA2 -0.181 3.760 3.960 -0.031 0.000 0.218 194 G HA3 -0.181 3.760 3.960 -0.031 0.000 0.218 194 G C 1.437 176.242 174.900 -0.158 0.000 1.180 194 G CA 1.079 46.130 45.100 -0.081 0.000 0.774 194 G HN 0.509 nan 8.290 nan 0.000 0.562 195 L N 0.539 121.707 121.223 -0.090 0.000 2.046 195 L HA -0.106 4.215 4.340 -0.031 0.000 0.208 195 L C 3.261 179.982 176.870 -0.248 0.000 1.077 195 L CA 1.324 56.097 54.840 -0.112 0.000 0.747 195 L CB -0.402 41.731 42.059 0.124 0.000 0.896 195 L HN 0.193 nan 8.230 nan 0.000 0.432 196 S N -0.436 115.068 115.700 -0.326 0.000 2.359 196 S HA -0.262 4.190 4.470 -0.031 0.000 0.224 196 S C 1.952 176.366 174.600 -0.310 0.000 1.035 196 S CA 1.669 59.631 58.200 -0.397 0.000 1.018 196 S CB -0.199 62.578 63.200 -0.705 0.000 0.876 196 S HN 0.323 nan 8.310 nan 0.000 0.448 197 K N 0.772 120.993 120.400 -0.298 0.000 2.002 197 K HA -0.135 4.166 4.320 -0.031 0.000 0.209 197 K C 2.207 178.637 176.600 -0.285 0.000 1.048 197 K CA 1.263 57.404 56.287 -0.243 0.000 0.930 197 K CB -0.114 32.267 32.500 -0.199 0.000 0.714 197 K HN 0.174 nan 8.250 nan 0.000 0.438 198 Q N 0.509 120.039 119.800 -0.450 0.000 2.170 198 Q HA -0.116 4.205 4.340 -0.031 0.000 0.203 198 Q C 2.194 177.796 176.000 -0.664 0.000 0.976 198 Q CA 1.255 56.614 55.803 -0.741 0.000 0.858 198 Q CB -0.181 27.692 28.738 -1.442 0.000 0.907 198 Q HN 0.464 nan 8.270 nan 0.000 0.433 199 I N 0.629 120.920 120.570 -0.466 0.000 2.252 199 I HA -0.300 3.851 4.170 -0.031 0.000 0.245 199 I C 2.409 178.543 176.117 0.029 0.000 1.102 199 I CA 1.174 62.403 61.300 -0.119 0.000 1.385 199 I CB -0.204 37.785 38.000 -0.019 0.000 1.064 199 I HN 0.210 nan 8.210 nan 0.000 0.414 200 Q N 0.387 120.157 119.800 -0.049 0.000 2.119 200 Q HA -0.137 4.185 4.340 -0.031 0.000 0.201 200 Q C 2.351 178.351 176.000 0.000 0.000 0.972 200 Q CA 1.289 57.084 55.803 -0.013 0.000 0.847 200 Q CB -0.064 28.632 28.738 -0.069 0.000 0.903 200 Q HN 0.523 nan 8.270 nan 0.000 0.433 201 L N -0.071 121.123 121.223 -0.049 0.000 2.141 201 L HA -0.106 4.216 4.340 -0.031 0.000 0.209 201 L C 2.430 179.328 176.870 0.047 0.000 1.094 201 L CA 0.596 55.423 54.840 -0.021 0.000 0.763 201 L CB -0.590 41.434 42.059 -0.059 0.000 0.908 201 L HN 0.210 nan 8.230 nan 0.000 0.437 202 A N -0.108 122.765 122.820 0.088 0.000 2.032 202 A HA -0.278 4.023 4.320 -0.031 0.000 0.221 202 A C 2.213 179.963 177.584 0.276 0.000 1.165 202 A CA 1.622 53.771 52.037 0.187 0.000 0.645 202 A CB -0.442 18.664 19.000 0.177 0.000 0.807 202 A HN 0.505 nan 8.150 nan 0.000 0.453 203 Q N -1.149 118.817 119.800 0.277 0.000 2.152 203 Q HA -0.145 4.177 4.340 -0.031 0.000 0.206 203 Q C 1.694 177.749 176.000 0.091 0.000 0.985 203 Q CA 1.267 57.169 55.803 0.164 0.000 0.863 203 Q CB -0.326 28.430 28.738 0.030 0.000 0.904 203 Q HN 0.665 nan 8.270 nan 0.000 0.422 204 G N -0.208 108.636 108.800 0.073 0.000 3.605 204 G HA2 0.039 3.981 3.960 -0.031 0.000 0.277 204 G HA3 0.039 3.981 3.960 -0.031 0.000 0.277 204 G C 0.217 175.151 174.900 0.057 0.000 1.093 204 G CA -0.365 44.764 45.100 0.048 0.000 0.821 204 G HN 0.210 nan 8.290 nan 0.000 0.532 205 N N 0.729 119.480 118.700 0.085 0.000 2.387 205 N HA 0.006 4.727 4.740 -0.031 0.000 0.259 205 N C 0.085 175.645 175.510 0.084 0.000 1.369 205 N CA -0.319 52.775 53.050 0.075 0.000 0.867 205 N CB 0.001 38.533 38.487 0.075 0.000 1.341 205 N HN -0.021 nan 8.380 nan 0.000 0.495 206 N N 0.567 119.327 118.700 0.100 0.000 2.747 206 N HA -0.172 4.549 4.740 -0.031 0.000 0.249 206 N C 0.749 176.318 175.510 0.099 0.000 1.107 206 N CA 1.354 54.460 53.050 0.093 0.000 0.707 206 N CB -1.537 36.982 38.487 0.054 0.000 1.054 206 N HN 0.686 nan 8.380 nan 0.000 0.555 207 G N -2.439 106.451 108.800 0.150 0.000 2.179 207 G HA2 -0.332 3.609 3.960 -0.031 0.000 0.260 207 G HA3 -0.332 3.609 3.960 -0.031 0.000 0.260 207 G C 0.050 174.942 174.900 -0.014 0.000 0.977 207 G CA 0.402 45.508 45.100 0.011 0.000 0.641 207 G HN 0.476 nan 8.290 nan 0.000 0.533 208 V N 2.299 122.248 119.914 0.057 0.000 2.465 208 V HA 0.588 4.690 4.120 -0.031 0.000 0.279 208 V C 0.658 176.883 176.094 0.219 0.000 1.045 208 V CA -1.009 61.328 62.300 0.062 0.000 0.938 208 V CB 0.986 32.830 31.823 0.034 0.000 0.986 208 V HN 0.162 nan 8.190 nan 0.000 0.467 209 F N 4.935 124.859 119.950 -0.044 0.000 2.529 209 F HA 0.299 4.807 4.527 -0.031 0.000 0.365 209 F C 1.695 177.483 175.800 -0.019 0.000 1.102 209 F CA -0.511 57.470 58.000 -0.033 0.000 1.271 209 F CB 0.402 39.381 39.000 -0.035 0.000 1.120 209 F HN 0.490 nan 8.300 nan 0.000 0.579 210 R N 1.016 121.596 120.500 0.132 0.000 2.096 210 R HA -0.038 4.284 4.340 -0.031 0.000 0.235 210 R C 0.220 176.563 176.300 0.073 0.000 1.127 210 R CA 0.976 57.118 56.100 0.070 0.000 0.968 210 R CB -0.559 29.754 30.300 0.022 0.000 0.861 210 R HN 0.482 nan 8.270 nan 0.000 0.440 211 T N 2.394 116.999 114.554 0.084 0.000 2.879 211 T HA 0.346 4.678 4.350 -0.031 0.000 0.290 211 T C -2.706 172.096 174.700 0.170 0.000 0.993 211 T CA -1.526 60.625 62.100 0.084 0.000 0.975 211 T CB 2.767 71.654 68.868 0.031 0.000 0.981 211 T HN -0.135 nan 8.240 nan 0.000 0.439 212 P HA 0.235 nan 4.420 nan 0.000 0.268 212 P C -0.443 176.972 177.300 0.192 0.000 1.205 212 P CA -0.152 63.070 63.100 0.203 0.000 0.771 212 P CB 0.348 32.096 31.700 0.080 0.000 0.858 213 T N 2.566 117.279 114.554 0.265 0.000 2.767 213 T HA 0.292 4.624 4.350 -0.031 0.000 0.284 213 T C -0.090 174.672 174.700 0.103 0.000 0.973 213 T CA -0.393 61.812 62.100 0.176 0.000 0.996 213 T CB 0.411 69.420 68.868 0.236 0.000 0.927 213 T HN -0.004 nan 8.240 nan 0.000 0.456 214 V N 6.110 126.060 119.914 0.060 0.000 2.432 214 V HA 0.430 4.532 4.120 -0.031 0.000 0.271 214 V C 0.053 176.156 176.094 0.014 0.000 1.046 214 V CA -0.447 61.869 62.300 0.028 0.000 0.945 214 V CB 0.477 32.309 31.823 0.016 0.000 0.992 214 V HN 0.691 nan 8.190 nan 0.000 0.471 215 L N 4.688 125.907 121.223 -0.007 0.000 2.323 215 L HA 0.661 4.983 4.340 -0.031 0.000 0.265 215 L C -0.552 176.284 176.870 -0.056 0.000 1.012 215 L CA -1.063 53.755 54.840 -0.037 0.000 0.820 215 L CB 2.395 44.423 42.059 -0.053 0.000 1.334 215 L HN 0.281 nan 8.230 nan 0.000 0.427 216 V N 0.754 120.621 119.914 -0.078 0.000 2.509 216 V HA 0.176 4.278 4.120 -0.031 0.000 0.284 216 V C -0.346 175.673 176.094 -0.124 0.000 1.047 216 V CA -0.569 61.681 62.300 -0.083 0.000 0.952 216 V CB 1.535 33.316 31.823 -0.071 0.000 0.988 216 V HN 0.859 nan 8.190 nan 0.000 0.469 217 D N 2.987 123.322 120.400 -0.109 0.000 2.506 217 D HA 0.208 4.830 4.640 -0.031 0.000 0.272 217 D C 1.174 177.399 176.300 -0.124 0.000 1.214 217 D CA -0.392 53.525 54.000 -0.139 0.000 1.067 217 D CB 0.713 41.453 40.800 -0.099 0.000 1.117 217 D HN 0.246 nan 8.370 nan 0.000 0.578 218 S N -0.928 114.700 115.700 -0.119 0.000 2.402 218 S HA -0.136 4.316 4.470 -0.031 0.000 0.233 218 S C 1.388 175.988 174.600 -0.001 0.000 1.030 218 S CA 0.974 59.154 58.200 -0.033 0.000 1.003 218 S CB -0.253 62.956 63.200 0.016 0.000 0.813 218 S HN 0.449 nan 8.310 nan 0.000 0.477 219 K N 0.428 120.818 120.400 -0.016 0.000 2.444 219 K HA 0.227 4.529 4.320 -0.031 0.000 0.193 219 K C 1.148 177.739 176.600 -0.015 0.000 1.024 219 K CA 0.626 56.908 56.287 -0.009 0.000 1.077 219 K CB -0.050 32.444 32.500 -0.011 0.000 0.833 219 K HN 0.433 nan 8.250 nan 0.000 0.517 220 G N 2.261 111.046 108.800 -0.025 0.000 2.149 220 G HA2 -0.196 3.746 3.960 -0.031 0.000 0.235 220 G HA3 -0.196 3.746 3.960 -0.031 0.000 0.235 220 G C -0.419 174.463 174.900 -0.030 0.000 1.018 220 G CA -0.394 44.689 45.100 -0.027 0.000 0.728 220 G HN 0.275 nan 8.290 nan 0.000 0.508 221 N N 0.125 118.804 118.700 -0.036 0.000 2.399 221 N HA 0.383 5.105 4.740 -0.031 0.000 0.295 221 N C 0.149 175.635 175.510 -0.040 0.000 1.048 221 N CA -0.709 52.321 53.050 -0.033 0.000 0.886 221 N CB 1.369 39.838 38.487 -0.030 0.000 1.185 221 N HN 0.366 nan 8.380 nan 0.000 0.487 222 R N 2.086 122.567 120.500 -0.033 0.000 2.296 222 R HA 0.185 4.507 4.340 -0.031 0.000 0.323 222 R C -0.826 175.455 176.300 -0.031 0.000 1.067 222 R CA -0.187 55.894 56.100 -0.032 0.000 0.946 222 R CB -0.351 29.935 30.300 -0.023 0.000 0.991 222 R HN 0.403 nan 8.270 nan 0.000 0.448 223 V N 1.548 121.440 119.914 -0.036 0.000 2.815 223 V HA 0.467 4.568 4.120 -0.031 0.000 0.314 223 V C -0.460 175.617 176.094 -0.029 0.000 1.064 223 V CA -1.078 61.200 62.300 -0.037 0.000 0.952 223 V CB 2.152 33.946 31.823 -0.048 0.000 1.020 223 V HN 0.643 nan 8.190 nan 0.000 0.439 224 Q N 3.151 122.932 119.800 -0.032 0.000 2.278 224 Q HA 0.512 4.833 4.340 -0.031 0.000 0.257 224 Q C -1.125 174.840 176.000 -0.058 0.000 0.928 224 Q CA -0.560 55.227 55.803 -0.028 0.000 0.932 224 Q CB 2.062 30.783 28.738 -0.030 0.000 1.221 224 Q HN 0.673 nan 8.270 nan 0.000 0.434 225 I N 3.055 123.597 120.570 -0.046 0.000 2.330 225 I HA 0.119 4.270 4.170 -0.031 0.000 0.289 225 I C 1.281 177.200 176.117 -0.330 0.000 1.001 225 I CA -0.050 61.161 61.300 -0.148 0.000 1.193 225 I CB 0.932 38.926 38.000 -0.009 0.000 1.345 225 I HN 0.634 nan 8.210 nan 0.000 0.461 226 T N 1.844 116.090 114.554 -0.513 0.000 2.975 226 T HA 0.216 4.548 4.350 -0.031 0.000 0.257 226 T C 0.322 174.534 174.700 -0.813 0.000 1.003 226 T CA -0.154 61.642 62.100 -0.506 0.000 0.932 226 T CB 0.051 68.783 68.868 -0.226 0.000 1.087 226 T HN 0.628 nan 8.240 nan 0.000 0.512 227 N N -0.386 117.714 118.700 -1.000 0.000 2.927 227 N HA 0.353 5.074 4.740 -0.031 0.000 0.248 227 N C 0.541 175.707 175.510 -0.573 0.000 1.443 227 N CA -0.469 52.168 53.050 -0.688 0.000 0.870 227 N CB 1.378 39.679 38.487 -0.310 0.000 1.444 227 N HN 0.021 nan 8.380 nan 0.000 0.519 228 V N -3.017 116.693 119.914 -0.340 0.000 3.241 228 V HA -0.067 4.034 4.120 -0.031 0.000 0.269 228 V C 1.556 177.528 176.094 -0.203 0.000 1.151 228 V CA 1.799 63.924 62.300 -0.292 0.000 1.158 228 V CB -1.652 29.777 31.823 -0.657 0.000 0.764 228 V HN 0.932 nan 8.190 nan 0.000 0.508 229 T N -2.190 112.257 114.554 -0.179 0.000 3.088 229 T HA 0.037 4.368 4.350 -0.031 0.000 0.259 229 T C 1.151 175.795 174.700 -0.093 0.000 1.122 229 T CA 0.791 62.827 62.100 -0.108 0.000 1.095 229 T CB -0.405 68.411 68.868 -0.086 0.000 0.930 229 T HN 0.670 nan 8.240 nan 0.000 0.508 230 S N 1.283 116.906 115.700 -0.128 0.000 2.560 230 S HA 0.070 4.521 4.470 -0.031 0.000 0.284 230 S C 1.341 175.919 174.600 -0.036 0.000 1.327 230 S CA -0.577 57.567 58.200 -0.094 0.000 1.055 230 S CB 0.138 63.258 63.200 -0.133 0.000 0.868 230 S HN 0.361 nan 8.310 nan 0.000 0.506 231 N N 3.184 121.872 118.700 -0.020 0.000 2.192 231 N HA -0.124 4.597 4.740 -0.031 0.000 0.188 231 N C 1.695 177.230 175.510 0.040 0.000 1.013 231 N CA 1.333 54.389 53.050 0.010 0.000 0.863 231 N CB -0.763 37.728 38.487 0.006 0.000 0.990 231 N HN 0.500 nan 8.380 nan 0.000 0.430 232 V N 0.339 120.278 119.914 0.041 0.000 2.392 232 V HA -0.162 3.939 4.120 -0.031 0.000 0.249 232 V C 2.293 178.473 176.094 0.143 0.000 1.059 232 V CA 1.233 63.595 62.300 0.103 0.000 1.051 232 V CB -0.410 31.476 31.823 0.106 0.000 0.658 232 V HN 0.092 nan 8.190 nan 0.000 0.455 233 V N 0.492 120.466 119.914 0.099 0.000 2.500 233 V HA -0.125 3.976 4.120 -0.031 0.000 0.243 233 V C 2.674 178.812 176.094 0.073 0.000 1.039 233 V CA 2.017 64.376 62.300 0.098 0.000 1.053 233 V CB -0.674 31.189 31.823 0.066 0.000 0.695 233 V HN 0.765 nan 8.190 nan 0.000 0.463 234 T N -2.932 111.652 114.554 0.048 0.000 3.023 234 T HA -0.028 4.304 4.350 -0.031 0.000 0.266 234 T C 1.654 176.387 174.700 0.056 0.000 1.093 234 T CA 1.513 63.641 62.100 0.047 0.000 1.129 234 T CB 0.108 68.992 68.868 0.028 0.000 0.899 234 T HN 0.396 nan 8.240 nan 0.000 0.491 235 S N 0.346 116.087 115.700 0.067 0.000 2.930 235 S HA 0.223 4.675 4.470 -0.031 0.000 0.253 235 S C 1.729 176.390 174.600 0.102 0.000 1.083 235 S CA -0.220 58.024 58.200 0.073 0.000 0.836 235 S CB -0.111 63.129 63.200 0.067 0.000 0.814 235 S HN 0.393 nan 8.310 nan 0.000 0.467 236 N N 1.883 120.666 118.700 0.139 0.000 2.244 236 N HA 0.181 4.902 4.740 -0.031 0.000 0.189 236 N C 0.521 176.170 175.510 0.231 0.000 1.047 236 N CA 0.254 53.436 53.050 0.219 0.000 0.870 236 N CB -0.377 38.264 38.487 0.256 0.000 1.041 236 N HN 0.320 nan 8.380 nan 0.000 0.448 237 I N 2.015 122.722 120.570 0.229 0.000 2.752 237 I HA -0.119 4.032 4.170 -0.031 0.000 0.289 237 I C 0.677 176.788 176.117 -0.009 0.000 1.197 237 I CA 0.301 61.633 61.300 0.054 0.000 1.432 237 I CB 0.586 38.648 38.000 0.102 0.000 1.359 237 I HN 0.318 nan 8.210 nan 0.000 0.571 238 Q N 7.023 126.764 119.800 -0.098 0.000 2.280 238 Q HA 0.378 4.699 4.340 -0.031 0.000 0.228 238 Q C -0.817 175.142 176.000 -0.068 0.000 0.857 238 Q CA 0.342 56.101 55.803 -0.074 0.000 0.939 238 Q CB 1.037 29.721 28.738 -0.091 0.000 1.114 238 Q HN 0.577 nan 8.270 nan 0.000 0.514 239 L N 0.891 122.104 121.223 -0.017 0.000 2.482 239 L HA 0.497 4.819 4.340 -0.031 0.000 0.263 239 L C -1.072 175.935 176.870 0.228 0.000 0.957 239 L CA -0.564 54.323 54.840 0.079 0.000 0.836 239 L CB 2.234 44.346 42.059 0.088 0.000 1.324 239 L HN -0.149 nan 8.230 nan 0.000 0.406 240 L N 3.283 124.546 121.223 0.066 0.000 2.313 240 L HA 0.467 4.789 4.340 -0.031 0.000 0.283 240 L C -0.436 176.316 176.870 -0.197 0.000 1.013 240 L CA -0.804 53.963 54.840 -0.122 0.000 0.816 240 L CB 1.897 43.877 42.059 -0.132 0.000 1.236 240 L HN 0.376 nan 8.230 nan 0.000 0.419 241 L N 4.127 124.975 121.223 -0.626 0.000 2.462 241 L HA 0.118 4.440 4.340 -0.031 0.000 0.272 241 L C 0.583 177.253 176.870 -0.334 0.000 1.166 241 L CA 0.611 55.114 54.840 -0.561 0.000 0.880 241 L CB 0.135 41.579 42.059 -1.026 0.000 1.142 241 L HN 0.572 nan 8.230 nan 0.000 0.473 242 N N 2.393 120.976 118.700 -0.195 0.000 2.454 242 N HA -0.080 4.641 4.740 -0.031 0.000 0.260 242 N C 0.989 176.411 175.510 -0.146 0.000 1.218 242 N CA 0.777 53.741 53.050 -0.142 0.000 0.904 242 N CB 1.153 39.581 38.487 -0.097 0.000 1.065 242 N HN 0.845 nan 8.380 nan 0.000 0.462 243 T N 1.587 116.064 114.554 -0.128 0.000 2.849 243 T HA -0.143 4.188 4.350 -0.031 0.000 0.270 243 T C 1.413 176.063 174.700 -0.084 0.000 1.066 243 T CA 1.150 63.182 62.100 -0.112 0.000 1.130 243 T CB -0.014 68.798 68.868 -0.094 0.000 0.864 243 T HN 0.541 nan 8.240 nan 0.000 0.481 244 K N 1.324 121.680 120.400 -0.074 0.000 2.360 244 K HA 0.015 4.317 4.320 -0.031 0.000 0.201 244 K C 1.246 177.813 176.600 -0.055 0.000 1.046 244 K CA 0.915 57.167 56.287 -0.057 0.000 0.945 244 K CB -0.081 32.388 32.500 -0.052 0.000 0.750 244 K HN 0.366 nan 8.250 nan 0.000 0.464 245 N N 0.293 118.950 118.700 -0.071 0.000 2.238 245 N HA 0.189 4.910 4.740 -0.031 0.000 0.222 245 N C -0.046 175.435 175.510 -0.048 0.000 1.133 245 N CA 0.262 53.276 53.050 -0.060 0.000 0.854 245 N CB 0.704 39.139 38.487 -0.086 0.000 1.041 245 N HN 0.114 nan 8.380 nan 0.000 0.510 246 I N 0.000 120.535 120.570 -0.058 0.000 2.984 246 I HA 0.000 4.152 4.170 -0.031 0.000 0.288 246 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 246 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494