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 1zen_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIFDFVKPG VITGDDVQKV FQVAKENNFA LPAVNCVGTD SINAVLETAA DATA SEQUENCE KVKAPVIVQF SNGGASFIAG KGVKSDVPQG AAILGAISGA HHVHQMAEHY DATA SEQUENCE GVPVILHTDH CAKKLLPWID GLLDAGEKHF AATGKPLFSS HMIDLSEESL DATA SEQUENCE QENIEICSKY LERMSKIGMT LEIELGXXXX XXXXXXXXXX XXXALYTQPE DATA SEQUENCE DVDYAYTELS KISPRFTIAA SFGNVHGVXK PGNVVLTPTI LRDSQEYVSK DATA SEQUENCE KHNLPHNSLN FVFHGGSGST AQEIKDSVSY GVVKMNIDTD TQWATWEGVL DATA SEQUENCE NYYKANEAYL QGQLGNPKGE DQPNKKYYDP RVWLRAGQTS MIARLEKAFQ DATA SEQUENCE ELNAID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 K N 1.031 121.343 120.400 -0.147 0.000 2.635 2 K HA -0.043 4.279 4.320 0.003 0.000 0.999 2 K C 0.352 176.836 176.600 -0.193 0.000 1.268 2 K CA 0.260 56.467 56.287 -0.134 0.000 1.101 2 K CB -1.254 31.195 32.500 -0.084 0.000 3.442 2 K HN 0.626 nan 8.250 nan 0.000 0.123 3 I N -0.643 119.851 120.570 -0.128 0.000 2.286 3 I HA 0.168 4.340 4.170 0.003 0.000 0.191 3 I C 1.183 177.313 176.117 0.021 0.000 1.044 3 I CA 0.664 61.904 61.300 -0.100 0.000 1.359 3 I CB -0.130 37.845 38.000 -0.041 0.000 1.159 3 I HN 0.671 nan 8.210 nan 0.000 0.406 4 F N 1.478 121.316 119.950 -0.186 0.000 2.486 4 F HA -0.051 4.478 4.527 0.004 0.000 0.389 4 F C -1.610 173.902 175.800 -0.480 0.000 1.053 4 F CA -0.623 57.194 58.000 -0.305 0.000 1.682 4 F CB -2.360 36.546 39.000 -0.157 0.000 2.110 4 F HN 0.479 nan 8.300 nan 0.000 0.595 5 D N 2.163 122.475 120.400 -0.147 0.000 2.462 5 D HA 0.487 5.129 4.640 0.003 0.000 0.245 5 D C 0.480 176.740 176.300 -0.068 0.000 1.122 5 D CA -0.179 53.721 54.000 -0.167 0.000 0.864 5 D CB 0.349 41.128 40.800 -0.036 0.000 1.098 5 D HN -0.034 nan 8.370 nan 0.000 0.541 6 F N 0.677 120.711 119.950 0.140 0.000 2.727 6 F HA 0.167 4.696 4.527 0.003 0.000 0.302 6 F C 0.809 176.641 175.800 0.053 0.000 1.097 6 F CA -0.264 57.795 58.000 0.098 0.000 1.330 6 F CB 0.295 39.367 39.000 0.120 0.000 1.084 6 F HN 0.097 nan 8.300 nan 0.000 0.578 7 V N 0.911 120.908 119.914 0.139 0.000 2.464 7 V HA 0.207 4.329 4.120 0.003 0.000 0.255 7 V C 0.020 176.132 176.094 0.030 0.000 0.946 7 V CA -0.745 61.599 62.300 0.073 0.000 0.988 7 V CB 0.817 32.666 31.823 0.042 0.000 1.210 7 V HN 0.148 nan 8.190 nan 0.000 0.523 8 K N 2.648 123.075 120.400 0.045 0.000 2.762 8 K HA 0.460 4.782 4.320 0.003 0.000 0.180 8 K C -2.765 173.844 176.600 0.014 0.000 1.067 8 K CA -1.263 55.037 56.287 0.020 0.000 0.973 8 K CB 1.391 33.908 32.500 0.030 0.000 1.290 8 K HN 0.318 nan 8.250 nan 0.000 0.604 9 P HA 0.164 nan 4.420 nan 0.000 0.282 9 P C -0.080 177.207 177.300 -0.022 0.000 1.262 9 P CA -0.302 62.794 63.100 -0.007 0.000 0.773 9 P CB 1.451 33.145 31.700 -0.011 0.000 0.879 10 G N 2.266 111.051 108.800 -0.024 0.000 2.624 10 G HA2 0.333 4.295 3.960 0.003 0.000 0.292 10 G HA3 0.333 4.295 3.960 0.003 0.000 0.292 10 G C -0.065 174.803 174.900 -0.053 0.000 0.777 10 G CA 0.216 45.297 45.100 -0.032 0.000 1.883 10 G HN 0.479 nan 8.290 nan 0.000 0.505 11 V N 3.301 123.181 119.914 -0.056 0.000 3.536 11 V HA 0.603 4.725 4.120 0.003 0.000 0.314 11 V C -0.955 175.080 176.094 -0.100 0.000 1.591 11 V CA -0.904 61.351 62.300 -0.076 0.000 0.938 11 V CB 1.219 33.002 31.823 -0.065 0.000 1.039 11 V HN 0.581 nan 8.190 nan 0.000 0.483 12 I N 2.170 122.655 120.570 -0.143 0.000 2.336 12 I HA 0.602 4.774 4.170 0.003 0.000 0.292 12 I C 0.146 176.188 176.117 -0.124 0.000 0.991 12 I CA 0.035 61.219 61.300 -0.193 0.000 1.227 12 I CB 1.724 39.474 38.000 -0.416 0.000 1.366 12 I HN 0.882 nan 8.210 nan 0.000 0.466 13 T N 2.962 117.450 114.554 -0.110 0.000 2.851 13 T HA 0.374 4.726 4.350 0.003 0.000 0.298 13 T C 0.849 175.511 174.700 -0.064 0.000 0.977 13 T CA -0.159 61.887 62.100 -0.090 0.000 1.126 13 T CB 1.402 70.193 68.868 -0.128 0.000 0.916 13 T HN 0.839 nan 8.240 nan 0.000 0.529 14 G N 0.617 109.401 108.800 -0.027 0.000 2.848 14 G HA2 0.161 4.123 3.960 0.003 0.000 0.213 14 G HA3 0.161 4.123 3.960 0.003 0.000 0.213 14 G C 0.779 175.692 174.900 0.022 0.000 1.101 14 G CA 0.354 45.468 45.100 0.024 0.000 0.778 14 G HN 0.821 nan 8.290 nan 0.000 0.536 15 D N 0.052 120.442 120.400 -0.016 0.000 1.979 15 D HA -0.067 4.574 4.640 0.003 0.000 0.399 15 D C 0.334 176.590 176.300 -0.073 0.000 1.016 15 D CA 0.199 54.186 54.000 -0.022 0.000 0.928 15 D CB -0.305 40.503 40.800 0.012 0.000 1.739 15 D HN 0.134 nan 8.370 nan 0.000 0.537 16 D N 1.230 121.581 120.400 -0.083 0.000 2.390 16 D HA -0.038 4.604 4.640 0.003 0.000 0.235 16 D C 2.106 178.270 176.300 -0.227 0.000 1.040 16 D CA 0.251 54.181 54.000 -0.116 0.000 0.923 16 D CB 0.401 41.152 40.800 -0.083 0.000 0.886 16 D HN 0.108 nan 8.370 nan 0.000 0.532 17 V N 0.716 120.454 119.914 -0.294 0.000 2.407 17 V HA -0.281 3.841 4.120 0.003 0.000 0.248 17 V C 2.353 177.967 176.094 -0.800 0.000 1.055 17 V CA 1.366 63.297 62.300 -0.615 0.000 1.049 17 V CB -0.431 31.108 31.823 -0.474 0.000 0.662 17 V HN 0.254 nan 8.190 nan 0.000 0.455 18 Q N 0.766 120.376 119.800 -0.316 0.000 2.046 18 Q HA -0.178 4.164 4.340 0.003 0.000 0.200 18 Q C 2.223 178.168 176.000 -0.092 0.000 0.975 18 Q CA 1.506 57.254 55.803 -0.092 0.000 0.836 18 Q CB -0.495 28.219 28.738 -0.040 0.000 0.896 18 Q HN 0.619 nan 8.270 nan 0.000 0.428 19 K N 0.292 120.618 120.400 -0.123 0.000 2.032 19 K HA -0.089 4.233 4.320 0.003 0.000 0.209 19 K C 2.218 178.746 176.600 -0.119 0.000 1.048 19 K CA 1.368 57.597 56.287 -0.097 0.000 0.927 19 K CB -0.185 32.267 32.500 -0.079 0.000 0.712 19 K HN -0.027 nan 8.250 nan 0.000 0.441 20 V N 0.893 120.697 119.914 -0.184 0.000 2.490 20 V HA -0.213 3.909 4.120 0.003 0.000 0.250 20 V C 1.956 178.000 176.094 -0.084 0.000 1.061 20 V CA 1.527 63.732 62.300 -0.159 0.000 1.064 20 V CB -0.528 31.149 31.823 -0.244 0.000 0.670 20 V HN 0.159 nan 8.190 nan 0.000 0.461 21 F N 0.551 120.424 119.950 -0.129 0.000 2.163 21 F HA -0.099 4.429 4.527 0.002 0.000 0.297 21 F C 2.553 178.222 175.800 -0.219 0.000 1.094 21 F CA 0.985 58.882 58.000 -0.173 0.000 1.290 21 F CB -1.090 37.821 39.000 -0.148 0.000 1.017 21 F HN 0.201 nan 8.300 nan 0.000 0.483 22 Q N -0.218 119.584 119.800 0.004 0.000 2.050 22 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 22 Q C 2.365 178.261 176.000 -0.174 0.000 0.980 22 Q CA 1.791 57.543 55.803 -0.085 0.000 0.840 22 Q CB -0.565 28.128 28.738 -0.075 0.000 0.898 22 Q HN 0.220 nan 8.270 nan 0.000 0.424 23 V N 1.011 120.802 119.914 -0.205 0.000 2.490 23 V HA -0.286 3.836 4.120 0.003 0.000 0.250 23 V C 2.218 178.049 176.094 -0.437 0.000 1.061 23 V CA 1.709 63.825 62.300 -0.306 0.000 1.064 23 V CB -0.983 30.685 31.823 -0.258 0.000 0.670 23 V HN 0.396 nan 8.190 nan 0.000 0.461 24 A N -0.025 122.422 122.820 -0.622 0.000 1.858 24 A HA -0.231 4.091 4.320 0.003 0.000 0.216 24 A C 2.316 179.417 177.584 -0.806 0.000 1.190 24 A CA 1.996 53.200 52.037 -1.388 0.000 0.617 24 A CB -0.444 18.054 19.000 -0.836 0.000 0.827 24 A HN 0.514 nan 8.150 nan 0.000 0.443 25 K N -0.598 119.555 120.400 -0.411 0.000 2.026 25 K HA -0.182 4.140 4.320 0.003 0.000 0.208 25 K C 2.132 178.625 176.600 -0.178 0.000 1.048 25 K CA 1.453 57.594 56.287 -0.244 0.000 0.929 25 K CB -0.199 32.200 32.500 -0.169 0.000 0.713 25 K HN 0.702 nan 8.250 nan 0.000 0.439 26 E N 0.830 120.923 120.200 -0.179 0.000 2.209 26 E HA -0.190 4.162 4.350 0.003 0.000 0.196 26 E C 0.883 177.446 176.600 -0.063 0.000 0.993 26 E CA 0.981 57.312 56.400 -0.114 0.000 0.819 26 E CB 0.153 29.759 29.700 -0.157 0.000 0.745 26 E HN 0.268 nan 8.360 nan 0.000 0.477 27 N N 0.534 119.187 118.700 -0.079 0.000 2.187 27 N HA 0.035 4.777 4.740 0.003 0.000 0.212 27 N C -0.625 174.969 175.510 0.141 0.000 1.152 27 N CA -0.005 53.114 53.050 0.115 0.000 0.872 27 N CB 0.613 39.300 38.487 0.333 0.000 1.025 27 N HN 0.119 nan 8.380 nan 0.000 0.514 28 N N 1.014 119.703 118.700 -0.018 0.000 2.727 28 N HA -0.189 4.553 4.740 0.003 0.000 0.251 28 N C -1.132 174.432 175.510 0.090 0.000 1.040 28 N CA 0.819 53.865 53.050 -0.007 0.000 0.712 28 N CB -1.683 36.816 38.487 0.021 0.000 0.912 28 N HN 0.365 nan 8.380 nan 0.000 0.545 29 F N -1.948 118.009 119.950 0.011 0.000 2.556 29 F HA 0.855 5.384 4.527 0.003 0.000 0.314 29 F C -0.344 175.470 175.800 0.022 0.000 1.106 29 F CA -1.315 56.700 58.000 0.024 0.000 0.911 29 F CB 1.153 40.181 39.000 0.047 0.000 1.190 29 F HN 0.077 nan 8.300 nan 0.000 0.448 30 A N 4.193 127.130 122.820 0.195 0.000 2.311 30 A HA 0.815 5.137 4.320 0.003 0.000 0.334 30 A C -1.040 176.653 177.584 0.182 0.000 1.139 30 A CA -1.015 51.080 52.037 0.097 0.000 0.830 30 A CB 1.069 20.101 19.000 0.052 0.000 1.234 30 A HN 0.901 nan 8.150 nan 0.000 0.483 31 L N 1.805 123.102 121.223 0.123 0.000 2.275 31 L HA 0.349 4.691 4.340 0.003 0.000 0.288 31 L C -2.345 174.483 176.870 -0.069 0.000 1.046 31 L CA -1.847 53.043 54.840 0.084 0.000 0.805 31 L CB 1.423 43.574 42.059 0.153 0.000 1.193 31 L HN 0.417 nan 8.230 nan 0.000 0.426 32 P HA 0.137 nan 4.420 nan 0.000 0.271 32 P C -0.950 176.239 177.300 -0.185 0.000 1.216 32 P CA -0.206 62.698 63.100 -0.326 0.000 0.776 32 P CB 1.011 32.278 31.700 -0.722 0.000 0.881 33 A N 3.465 126.212 122.820 -0.121 0.000 2.328 33 A HA 0.491 4.813 4.320 0.003 0.000 0.318 33 A C -0.611 176.935 177.584 -0.063 0.000 1.347 33 A CA -0.540 51.453 52.037 -0.073 0.000 0.842 33 A CB 0.263 19.233 19.000 -0.051 0.000 1.148 33 A HN 0.326 nan 8.150 nan 0.000 0.499 34 V N 3.507 123.388 119.914 -0.056 0.000 2.427 34 V HA 0.243 4.365 4.120 0.003 0.000 0.286 34 V C -0.021 176.059 176.094 -0.023 0.000 1.034 34 V CA -1.059 61.221 62.300 -0.033 0.000 0.893 34 V CB 1.373 33.185 31.823 -0.018 0.000 0.982 34 V HN 0.826 nan 8.190 nan 0.000 0.452 35 N N 2.378 121.083 118.700 0.009 0.000 2.520 35 N HA 0.343 5.085 4.740 0.003 0.000 0.273 35 N C -0.660 174.889 175.510 0.066 0.000 1.155 35 N CA -0.062 53.013 53.050 0.041 0.000 0.967 35 N CB 1.260 39.791 38.487 0.074 0.000 1.092 35 N HN 0.667 nan 8.380 nan 0.000 0.457 36 C N 1.184 120.552 119.300 0.114 0.000 2.507 36 C HA 0.415 4.877 4.460 0.003 0.000 0.319 36 C C 1.414 176.605 174.990 0.335 0.000 1.208 36 C CA -0.798 58.335 59.018 0.193 0.000 1.619 36 C CB 0.996 28.838 27.740 0.170 0.000 2.230 36 C HN 0.618 nan 8.230 nan 0.000 0.492 37 V N 0.235 120.296 119.914 0.246 0.000 3.085 37 V HA 0.760 4.882 4.120 0.003 0.000 0.345 37 V C 0.453 176.723 176.094 0.293 0.000 1.397 37 V CA 0.549 63.007 62.300 0.265 0.000 1.165 37 V CB -0.438 31.461 31.823 0.126 0.000 1.153 37 V HN 1.340 nan 8.190 nan 0.000 0.495 38 G N 0.209 109.142 108.800 0.222 0.000 2.320 38 G HA2 0.291 4.253 3.960 0.003 0.000 0.297 38 G HA3 0.291 4.253 3.960 0.003 0.000 0.297 38 G C 0.268 175.189 174.900 0.036 0.000 1.344 38 G CA 0.359 45.536 45.100 0.129 0.000 0.851 38 G HN 0.519 nan 8.290 nan 0.000 0.567 39 T N -1.897 112.603 114.554 -0.089 0.000 2.833 39 T HA -0.064 4.288 4.350 0.003 0.000 0.269 39 T C 1.426 176.072 174.700 -0.090 0.000 1.054 39 T CA 2.305 64.245 62.100 -0.266 0.000 1.135 39 T CB -0.191 68.457 68.868 -0.367 0.000 0.869 39 T HN 0.349 nan 8.240 nan 0.000 0.466 40 D N 1.957 122.346 120.400 -0.018 0.000 2.097 40 D HA -0.070 4.572 4.640 0.003 0.000 0.197 40 D C 2.707 179.027 176.300 0.034 0.000 0.984 40 D CA 1.756 55.762 54.000 0.011 0.000 0.826 40 D CB -0.415 40.386 40.800 0.003 0.000 0.973 40 D HN 0.642 nan 8.370 nan 0.000 0.460 41 S N 0.678 116.410 115.700 0.053 0.000 2.383 41 S HA -0.086 4.386 4.470 0.003 0.000 0.227 41 S C 2.313 176.948 174.600 0.058 0.000 1.026 41 S CA 0.478 58.716 58.200 0.063 0.000 0.981 41 S CB -0.613 62.641 63.200 0.089 0.000 0.818 41 S HN 0.226 nan 8.310 nan 0.000 0.472 42 I N 2.643 123.258 120.570 0.074 0.000 2.252 42 I HA -0.168 4.003 4.170 0.003 0.000 0.245 42 I C 2.257 178.386 176.117 0.021 0.000 1.102 42 I CA 1.126 62.474 61.300 0.080 0.000 1.385 42 I CB -0.555 37.549 38.000 0.173 0.000 1.064 42 I HN 0.280 nan 8.210 nan 0.000 0.414 43 N N 1.232 119.960 118.700 0.046 0.000 2.188 43 N HA -0.095 4.647 4.740 0.003 0.000 0.184 43 N C 1.864 177.334 175.510 -0.067 0.000 1.018 43 N CA 1.507 54.551 53.050 -0.009 0.000 0.858 43 N CB -0.337 38.249 38.487 0.164 0.000 0.989 43 N HN 0.335 nan 8.380 nan 0.000 0.426 44 A N 0.442 123.260 122.820 -0.003 0.000 2.067 44 A HA 0.004 4.326 4.320 0.003 0.000 0.219 44 A C 2.430 180.010 177.584 -0.007 0.000 1.158 44 A CA 0.802 52.844 52.037 0.008 0.000 0.661 44 A CB -0.355 18.660 19.000 0.025 0.000 0.801 44 A HN 0.094 nan 8.150 nan 0.000 0.452 45 V N -0.107 119.794 119.914 -0.022 0.000 2.302 45 V HA -0.161 3.961 4.120 0.003 0.000 0.243 45 V C 2.496 178.553 176.094 -0.063 0.000 1.036 45 V CA 1.611 63.913 62.300 0.004 0.000 1.020 45 V CB -0.633 31.195 31.823 0.009 0.000 0.657 45 V HN 0.574 nan 8.190 nan 0.000 0.453 46 L N 0.037 121.130 121.223 -0.217 0.000 2.081 46 L HA -0.263 4.079 4.340 0.003 0.000 0.212 46 L C 2.550 179.192 176.870 -0.380 0.000 1.080 46 L CA 2.107 56.695 54.840 -0.421 0.000 0.754 46 L CB -0.541 40.971 42.059 -0.912 0.000 0.893 46 L HN 0.476 nan 8.230 nan 0.000 0.433 47 E N -0.370 119.660 120.200 -0.283 0.000 2.106 47 E HA -0.188 4.164 4.350 0.003 0.000 0.192 47 E C 1.956 178.544 176.600 -0.021 0.000 0.984 47 E CA 1.705 58.110 56.400 0.009 0.000 0.806 47 E CB 0.149 29.908 29.700 0.099 0.000 0.750 47 E HN 0.406 nan 8.360 nan 0.000 0.458 48 T N 0.460 114.979 114.554 -0.058 0.000 2.812 48 T HA -0.053 4.299 4.350 0.003 0.000 0.264 48 T C 1.867 176.359 174.700 -0.346 0.000 1.042 48 T CA 0.988 63.008 62.100 -0.134 0.000 1.140 48 T CB -0.258 68.599 68.868 -0.018 0.000 0.870 48 T HN 0.308 nan 8.240 nan 0.000 0.445 49 A N 1.802 124.477 122.820 -0.242 0.000 1.892 49 A HA 0.029 4.351 4.320 0.003 0.000 0.218 49 A C 2.668 180.111 177.584 -0.234 0.000 1.188 49 A CA 2.058 53.928 52.037 -0.279 0.000 0.631 49 A CB -1.247 17.742 19.000 -0.018 0.000 0.822 49 A HN 0.515 nan 8.150 nan 0.000 0.447 50 A N -0.414 122.344 122.820 -0.103 0.000 1.902 50 A HA -0.182 4.140 4.320 0.003 0.000 0.217 50 A C 2.138 179.674 177.584 -0.081 0.000 1.181 50 A CA 2.131 54.148 52.037 -0.033 0.000 0.623 50 A CB -0.486 18.576 19.000 0.103 0.000 0.818 50 A HN 0.602 nan 8.150 nan 0.000 0.443 51 K N -0.010 120.324 120.400 -0.110 0.000 2.009 51 K HA -0.134 4.188 4.320 0.003 0.000 0.210 51 K C 1.723 178.225 176.600 -0.164 0.000 1.049 51 K CA 2.078 58.295 56.287 -0.116 0.000 0.929 51 K CB -0.312 32.122 32.500 -0.110 0.000 0.714 51 K HN 0.467 nan 8.250 nan 0.000 0.440 52 V N -1.604 118.139 119.914 -0.285 0.000 3.541 52 V HA 0.126 4.248 4.120 0.003 0.000 0.267 52 V C -0.161 175.789 176.094 -0.239 0.000 1.213 52 V CA 0.326 62.453 62.300 -0.288 0.000 1.149 52 V CB -0.907 30.643 31.823 -0.456 0.000 0.822 52 V HN 0.392 nan 8.190 nan 0.000 0.462 53 K N -0.029 120.242 120.400 -0.216 0.000 3.239 53 K HA -0.101 4.221 4.320 0.003 0.000 0.270 53 K C 0.073 176.580 176.600 -0.154 0.000 1.049 53 K CA 0.578 56.777 56.287 -0.147 0.000 0.769 53 K CB -2.138 30.300 32.500 -0.104 0.000 1.305 53 K HN 1.041 nan 8.250 nan 0.000 0.469 54 A N 0.015 122.734 122.820 -0.168 0.000 2.485 54 A HA 0.844 5.166 4.320 0.003 0.000 0.292 54 A C -2.751 174.867 177.584 0.058 0.000 1.147 54 A CA -1.592 50.400 52.037 -0.075 0.000 0.750 54 A CB 1.445 20.460 19.000 0.024 0.000 1.331 54 A HN -0.022 nan 8.150 nan 0.000 0.419 55 P HA 0.572 nan 4.420 nan 0.000 0.278 55 P C -0.866 176.572 177.300 0.230 0.000 1.258 55 P CA -0.380 62.802 63.100 0.137 0.000 0.811 55 P CB 1.140 32.915 31.700 0.125 0.000 1.063 56 V N -1.918 118.084 119.914 0.145 0.000 3.130 56 V HA 0.585 4.707 4.120 0.003 0.000 0.310 56 V C -0.539 175.577 176.094 0.035 0.000 1.158 56 V CA -0.938 61.435 62.300 0.123 0.000 1.029 56 V CB 2.111 34.026 31.823 0.154 0.000 1.057 56 V HN 0.285 nan 8.190 nan 0.000 0.436 57 I N 1.390 121.960 120.570 0.000 0.000 2.411 57 I HA 0.461 4.633 4.170 0.003 0.000 0.284 57 I C -0.777 175.314 176.117 -0.044 0.000 1.012 57 I CA -0.777 60.510 61.300 -0.020 0.000 1.119 57 I CB 1.928 39.912 38.000 -0.027 0.000 1.261 57 I HN 0.371 nan 8.210 nan 0.000 0.448 58 V N 7.273 127.145 119.914 -0.070 0.000 2.383 58 V HA 0.320 4.442 4.120 0.003 0.000 0.275 58 V C 0.031 175.987 176.094 -0.229 0.000 1.036 58 V CA -0.301 61.908 62.300 -0.152 0.000 0.889 58 V CB 1.349 33.070 31.823 -0.170 0.000 0.985 58 V HN 0.810 nan 8.190 nan 0.000 0.459 59 Q N 4.149 123.784 119.800 -0.275 0.000 2.451 59 Q HA 0.747 5.089 4.340 0.003 0.000 0.281 59 Q C -1.921 173.844 176.000 -0.392 0.000 1.099 59 Q CA -0.827 54.838 55.803 -0.230 0.000 0.806 59 Q CB 2.516 31.334 28.738 0.133 0.000 1.419 59 Q HN 0.415 nan 8.270 nan 0.000 0.427 60 F N 0.733 120.851 119.950 0.280 0.000 2.520 60 F HA 0.479 5.008 4.527 0.003 0.000 0.322 60 F C 0.277 176.264 175.800 0.313 0.000 1.103 60 F CA -0.696 57.478 58.000 0.289 0.000 0.926 60 F CB 2.315 41.542 39.000 0.378 0.000 1.154 60 F HN 0.746 nan 8.300 nan 0.000 0.453 61 S N 0.330 116.273 115.700 0.406 0.000 2.681 61 S HA 0.219 4.691 4.470 0.003 0.000 0.270 61 S C 0.859 175.539 174.600 0.134 0.000 1.209 61 S CA -0.399 57.972 58.200 0.286 0.000 0.988 61 S CB 1.041 64.340 63.200 0.164 0.000 1.006 61 S HN 0.712 nan 8.310 nan 0.000 0.558 62 N N 0.645 119.246 118.700 -0.165 0.000 2.188 62 N HA -0.002 4.740 4.740 0.003 0.000 0.184 62 N C 1.720 176.981 175.510 -0.415 0.000 1.018 62 N CA 1.606 54.185 53.050 -0.785 0.000 0.858 62 N CB -0.825 37.240 38.487 -0.703 0.000 0.989 62 N HN 0.755 nan 8.380 nan 0.000 0.426 63 G N -1.270 107.429 108.800 -0.169 0.000 2.511 63 G HA2 -0.006 3.956 3.960 0.003 0.000 0.217 63 G HA3 -0.006 3.956 3.960 0.003 0.000 0.217 63 G C 1.350 176.257 174.900 0.012 0.000 1.133 63 G CA 0.498 45.550 45.100 -0.081 0.000 0.792 63 G HN 0.428 nan 8.290 nan 0.000 0.539 64 G N 0.895 109.731 108.800 0.060 0.000 2.426 64 G HA2 0.193 4.155 3.960 0.003 0.000 0.214 64 G HA3 0.193 4.155 3.960 0.003 0.000 0.214 64 G C 1.984 176.994 174.900 0.183 0.000 1.156 64 G CA 1.243 46.437 45.100 0.157 0.000 0.802 64 G HN 0.497 nan 8.290 nan 0.000 0.534 65 A N 1.632 124.525 122.820 0.121 0.000 1.908 65 A HA -0.072 4.250 4.320 0.003 0.000 0.218 65 A C 2.736 180.313 177.584 -0.011 0.000 1.181 65 A CA 2.695 54.752 52.037 0.034 0.000 0.627 65 A CB -0.802 18.269 19.000 0.119 0.000 0.818 65 A HN 0.720 nan 8.150 nan 0.000 0.445 66 S N -1.533 114.138 115.700 -0.049 0.000 2.402 66 S HA -0.124 4.348 4.470 0.003 0.000 0.229 66 S C 1.766 176.383 174.600 0.029 0.000 1.021 66 S CA 1.238 59.412 58.200 -0.042 0.000 0.974 66 S CB -0.689 62.458 63.200 -0.087 0.000 0.800 66 S HN 0.448 nan 8.310 nan 0.000 0.484 67 F N 2.372 122.296 119.950 -0.043 0.000 2.216 67 F HA 0.154 4.682 4.527 0.003 0.000 0.300 67 F C 1.812 177.604 175.800 -0.013 0.000 1.085 67 F CA 0.741 58.731 58.000 -0.017 0.000 1.326 67 F CB -0.329 38.675 39.000 0.006 0.000 1.027 67 F HN 0.152 nan 8.300 nan 0.000 0.497 68 I N -0.374 120.223 120.570 0.046 0.000 2.614 68 I HA -0.251 3.921 4.170 0.003 0.000 0.258 68 I C 2.437 178.496 176.117 -0.096 0.000 1.189 68 I CA 0.998 62.276 61.300 -0.035 0.000 1.462 68 I CB -0.667 37.309 38.000 -0.040 0.000 1.092 68 I HN 0.192 nan 8.210 nan 0.000 0.442 69 A N 0.451 123.216 122.820 -0.091 0.000 1.975 69 A HA 0.405 4.727 4.320 0.003 0.000 0.215 69 A C 1.279 178.782 177.584 -0.135 0.000 1.170 69 A CA 0.920 52.907 52.037 -0.084 0.000 0.656 69 A CB -0.335 18.633 19.000 -0.054 0.000 0.821 69 A HN 0.477 nan 8.150 nan 0.000 0.449 70 G N -0.854 107.817 108.800 -0.216 0.000 2.906 70 G HA2 -0.064 3.898 3.960 0.003 0.000 0.686 70 G HA3 -0.064 3.898 3.960 0.003 0.000 0.686 70 G C -0.340 174.445 174.900 -0.192 0.000 1.170 70 G CA -0.281 44.642 45.100 -0.295 0.000 0.775 70 G HN 0.226 nan 8.290 nan 0.000 0.630 71 K N 0.729 121.010 120.400 -0.198 0.000 3.077 71 K HA 0.277 4.599 4.320 0.003 0.000 0.269 71 K C 1.680 178.249 176.600 -0.052 0.000 0.973 71 K CA 0.680 56.929 56.287 -0.064 0.000 1.162 71 K CB 0.045 32.555 32.500 0.016 0.000 1.079 71 K HN 0.767 nan 8.250 nan 0.000 0.456 72 G N 0.031 108.791 108.800 -0.067 0.000 2.989 72 G HA2 0.035 3.997 3.960 0.003 0.000 0.221 72 G HA3 0.035 3.997 3.960 0.003 0.000 0.221 72 G C 0.308 175.185 174.900 -0.038 0.000 1.050 72 G CA -0.287 44.786 45.100 -0.046 0.000 0.913 72 G HN 0.150 nan 8.290 nan 0.000 0.587 73 V N 0.585 120.473 119.914 -0.044 0.000 2.775 73 V HA 0.501 4.623 4.120 0.003 0.000 0.299 73 V C -0.026 176.054 176.094 -0.024 0.000 1.062 73 V CA -1.117 61.164 62.300 -0.032 0.000 1.063 73 V CB 0.914 32.717 31.823 -0.033 0.000 0.994 73 V HN 0.440 nan 8.190 nan 0.000 0.483 74 K N 2.045 122.435 120.400 -0.017 0.000 2.281 74 K HA 0.518 4.840 4.320 0.003 0.000 0.272 74 K C -0.247 176.347 176.600 -0.010 0.000 1.048 74 K CA -0.235 56.044 56.287 -0.013 0.000 0.898 74 K CB 0.993 33.488 32.500 -0.009 0.000 1.128 74 K HN 0.591 nan 8.250 nan 0.000 0.460 75 S N 3.280 118.973 115.700 -0.011 0.000 2.516 75 S HA -0.050 4.422 4.470 0.003 0.000 0.282 75 S C 0.267 174.867 174.600 -0.000 0.000 1.286 75 S CA -0.406 57.790 58.200 -0.006 0.000 1.066 75 S CB 0.621 63.815 63.200 -0.011 0.000 0.884 75 S HN 0.830 nan 8.310 nan 0.000 0.491 76 D N 2.290 122.693 120.400 0.005 0.000 2.162 76 D HA -0.051 4.591 4.640 0.003 0.000 0.205 76 D C 1.120 177.426 176.300 0.011 0.000 0.964 76 D CA 0.432 54.437 54.000 0.007 0.000 0.847 76 D CB -0.538 40.267 40.800 0.008 0.000 0.988 76 D HN 0.455 nan 8.370 nan 0.000 0.480 77 V N -2.618 117.306 119.914 0.017 0.000 3.262 77 V HA 0.492 4.614 4.120 0.003 0.000 0.313 77 V C -2.398 173.709 176.094 0.022 0.000 1.070 77 V CA -1.975 60.339 62.300 0.022 0.000 1.049 77 V CB 0.729 32.571 31.823 0.032 0.000 1.157 77 V HN -0.025 nan 8.190 nan 0.000 0.454 78 P HA 0.195 nan 4.420 nan 0.000 0.276 78 P C -0.734 176.588 177.300 0.036 0.000 1.253 78 P CA 0.290 63.406 63.100 0.026 0.000 0.766 78 P CB 1.011 32.730 31.700 0.031 0.000 0.845 79 Q N 1.653 121.460 119.800 0.012 0.000 2.481 79 Q HA -0.137 4.205 4.340 0.003 0.000 0.283 79 Q C 1.247 177.255 176.000 0.013 0.000 1.292 79 Q CA 1.158 56.955 55.803 -0.010 0.000 0.819 79 Q CB -2.403 26.357 28.738 0.037 0.000 1.202 79 Q HN 0.829 nan 8.270 nan 0.000 0.446 80 G N 0.182 108.987 108.800 0.008 0.000 2.404 80 G HA2 -0.043 3.919 3.960 0.003 0.000 0.215 80 G HA3 -0.043 3.919 3.960 0.003 0.000 0.215 80 G C 1.328 176.235 174.900 0.011 0.000 1.174 80 G CA 1.259 46.372 45.100 0.022 0.000 0.780 80 G HN 0.588 nan 8.290 nan 0.000 0.537 81 A N 1.276 124.081 122.820 -0.025 0.000 1.883 81 A HA 0.224 4.546 4.320 0.003 0.000 0.217 81 A C 2.802 180.357 177.584 -0.048 0.000 1.186 81 A CA 2.398 54.412 52.037 -0.037 0.000 0.624 81 A CB -0.852 18.115 19.000 -0.054 0.000 0.822 81 A HN 0.835 nan 8.150 nan 0.000 0.444 82 A N -0.517 122.228 122.820 -0.126 0.000 2.015 82 A HA -0.005 4.317 4.320 0.003 0.000 0.219 82 A C 2.095 179.738 177.584 0.097 0.000 1.163 82 A CA 1.421 53.311 52.037 -0.244 0.000 0.646 82 A CB -0.504 18.021 19.000 -0.793 0.000 0.806 82 A HN 0.522 nan 8.150 nan 0.000 0.448 83 I N -0.737 119.956 120.570 0.205 0.000 2.235 83 I HA -0.178 3.994 4.170 0.003 0.000 0.241 83 I C 2.387 178.630 176.117 0.210 0.000 1.085 83 I CA 0.830 62.330 61.300 0.333 0.000 1.378 83 I CB -0.342 37.800 38.000 0.237 0.000 1.076 83 I HN 0.268 nan 8.210 nan 0.000 0.415 84 L N 0.587 121.884 121.223 0.122 0.000 2.012 84 L HA -0.191 4.151 4.340 0.003 0.000 0.210 84 L C 2.686 179.599 176.870 0.071 0.000 1.073 84 L CA 1.876 56.767 54.840 0.085 0.000 0.748 84 L CB -1.249 40.835 42.059 0.042 0.000 0.891 84 L HN 0.352 nan 8.230 nan 0.000 0.431 85 G N -0.645 108.179 108.800 0.041 0.000 2.446 85 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 85 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 85 G C 1.704 176.574 174.900 -0.051 0.000 1.168 85 G CA 0.852 45.946 45.100 -0.010 0.000 0.771 85 G HN 0.497 nan 8.290 nan 0.000 0.551 86 A N 0.375 123.222 122.820 0.045 0.000 1.968 86 A HA 0.188 4.510 4.320 0.003 0.000 0.217 86 A C 2.367 180.063 177.584 0.187 0.000 1.169 86 A CA 0.921 52.967 52.037 0.015 0.000 0.638 86 A CB -0.248 18.977 19.000 0.374 0.000 0.812 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 I N -0.867 119.849 120.570 0.242 0.000 2.315 87 I HA -0.191 3.981 4.170 0.003 0.000 0.248 87 I C 2.803 179.109 176.117 0.316 0.000 1.117 87 I CA 1.324 62.807 61.300 0.305 0.000 1.404 87 I CB -0.213 37.952 38.000 0.274 0.000 1.071 87 I HN 0.408 nan 8.210 nan 0.000 0.419 88 S N 0.874 116.675 115.700 0.169 0.000 2.344 88 S HA -0.138 4.334 4.470 0.003 0.000 0.217 88 S C 2.199 176.884 174.600 0.142 0.000 1.033 88 S CA 1.736 60.017 58.200 0.136 0.000 1.017 88 S CB -0.768 62.456 63.200 0.041 0.000 0.941 88 S HN 0.523 nan 8.310 nan 0.000 0.430 89 G N 0.923 109.712 108.800 -0.018 0.000 2.469 89 G HA2 -0.144 3.818 3.960 0.003 0.000 0.219 89 G HA3 -0.144 3.818 3.960 0.003 0.000 0.219 89 G C 1.667 176.737 174.900 0.283 0.000 1.150 89 G CA 1.198 46.315 45.100 0.028 0.000 0.763 89 G HN 0.722 nan 8.290 nan 0.000 0.561 90 A N 0.397 123.318 122.820 0.168 0.000 1.902 90 A HA -0.067 4.255 4.320 0.003 0.000 0.217 90 A C 2.097 179.728 177.584 0.077 0.000 1.181 90 A CA 1.986 54.026 52.037 0.004 0.000 0.623 90 A CB -0.700 18.019 19.000 -0.469 0.000 0.818 90 A HN 0.505 nan 8.150 nan 0.000 0.443 91 H N -2.267 116.878 119.070 0.126 0.000 2.387 91 H HA -0.133 4.424 4.556 0.002 0.000 0.299 91 H C 2.032 177.484 175.328 0.207 0.000 1.090 91 H CA 1.873 58.007 56.048 0.144 0.000 1.332 91 H CB -0.213 29.608 29.762 0.099 0.000 1.386 91 H HN 0.799 nan 8.280 nan 0.000 0.516 92 H N -0.114 119.097 119.070 0.235 0.000 2.353 92 H HA -0.107 4.450 4.556 0.003 0.000 0.300 92 H C 2.069 177.496 175.328 0.166 0.000 1.090 92 H CA 1.636 57.796 56.048 0.186 0.000 1.327 92 H CB -0.211 29.649 29.762 0.163 0.000 1.383 92 H HN 0.122 nan 8.280 nan 0.000 0.508 93 V N 0.199 120.237 119.914 0.207 0.000 2.343 93 V HA -0.275 3.847 4.120 0.003 0.000 0.247 93 V C 2.064 178.136 176.094 -0.037 0.000 1.051 93 V CA 2.331 64.661 62.300 0.050 0.000 1.036 93 V CB -0.632 31.195 31.823 0.008 0.000 0.654 93 V HN 0.568 nan 8.190 nan 0.000 0.451 94 H N -0.770 118.286 119.070 -0.023 0.000 2.387 94 H HA -0.163 4.396 4.556 0.004 0.000 0.299 94 H C 2.318 177.667 175.328 0.036 0.000 1.090 94 H CA 1.860 57.903 56.048 -0.008 0.000 1.332 94 H CB 0.005 29.763 29.762 -0.007 0.000 1.386 94 H HN 0.360 nan 8.280 nan 0.000 0.516 95 Q N -0.200 119.690 119.800 0.149 0.000 1.990 95 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 95 Q C 1.829 177.905 176.000 0.127 0.000 0.980 95 Q CA 1.562 57.430 55.803 0.108 0.000 0.832 95 Q CB 0.036 28.795 28.738 0.036 0.000 0.897 95 Q HN 0.279 nan 8.270 nan 0.000 0.427 96 M N -0.256 119.343 119.600 -0.002 0.000 2.160 96 M HA 0.106 4.588 4.480 0.003 0.000 0.264 96 M C 2.144 178.594 176.300 0.251 0.000 1.073 96 M CA 1.400 56.787 55.300 0.144 0.000 1.142 96 M CB -1.847 30.797 32.600 0.074 0.000 1.358 96 M HN 0.303 nan 8.290 nan 0.000 0.422 97 A N 0.835 123.714 122.820 0.098 0.000 1.883 97 A HA -0.352 3.970 4.320 0.003 0.000 0.232 97 A C 2.174 179.794 177.584 0.060 0.000 1.671 97 A CA 2.947 55.012 52.037 0.046 0.000 0.748 97 A CB -1.457 17.504 19.000 -0.066 0.000 0.850 97 A HN 0.624 nan 8.150 nan 0.000 0.488 98 E N -1.473 118.696 120.200 -0.051 0.000 2.130 98 E HA -0.267 4.085 4.350 0.003 0.000 0.196 98 E C 1.695 178.171 176.600 -0.206 0.000 0.998 98 E CA 1.442 57.739 56.400 -0.172 0.000 0.806 98 E CB -0.240 29.274 29.700 -0.310 0.000 0.738 98 E HN 0.819 nan 8.360 nan 0.000 0.459 99 H N -1.728 117.364 119.070 0.036 0.000 2.556 99 H HA -0.055 4.502 4.556 0.003 0.000 0.268 99 H C 0.645 175.924 175.328 -0.082 0.000 0.996 99 H CA 0.742 56.770 56.048 -0.032 0.000 1.157 99 H CB 0.180 29.899 29.762 -0.071 0.000 1.355 99 H HN 0.364 nan 8.280 nan 0.000 0.597 100 Y N -0.290 120.030 120.300 0.032 0.000 2.442 100 Y HA 0.203 4.755 4.550 0.003 0.000 0.250 100 Y C 1.946 177.835 175.900 -0.018 0.000 1.113 100 Y CA 0.436 58.543 58.100 0.011 0.000 1.273 100 Y CB 0.919 39.384 38.460 0.008 0.000 1.138 100 Y HN 0.294 nan 8.280 nan 0.000 0.522 101 G N 0.743 109.598 108.800 0.093 0.000 2.184 101 G HA2 -0.299 3.663 3.960 0.003 0.000 0.264 101 G HA3 -0.299 3.663 3.960 0.003 0.000 0.264 101 G C 0.162 175.077 174.900 0.025 0.000 0.975 101 G CA 0.416 45.534 45.100 0.030 0.000 0.642 101 G HN 0.419 nan 8.290 nan 0.000 0.536 102 V N -2.071 117.869 119.914 0.044 0.000 2.617 102 V HA 0.817 4.939 4.120 0.003 0.000 0.298 102 V C -2.258 173.832 176.094 -0.007 0.000 1.048 102 V CA -2.780 59.528 62.300 0.013 0.000 0.964 102 V CB 1.849 33.678 31.823 0.010 0.000 1.004 102 V HN 0.035 nan 8.190 nan 0.000 0.466 103 P HA 0.453 nan 4.420 nan 0.000 0.287 103 P C -0.842 176.441 177.300 -0.030 0.000 1.294 103 P CA -0.137 62.947 63.100 -0.027 0.000 0.776 103 P CB 1.230 32.919 31.700 -0.019 0.000 0.889 104 V N 5.494 125.371 119.914 -0.062 0.000 2.555 104 V HA 0.407 4.529 4.120 0.003 0.000 0.302 104 V C 0.276 176.313 176.094 -0.095 0.000 1.038 104 V CA -0.638 61.620 62.300 -0.070 0.000 0.887 104 V CB 2.006 33.773 31.823 -0.094 0.000 0.991 104 V HN 0.408 nan 8.190 nan 0.000 0.434 105 I N 5.001 125.527 120.570 -0.072 0.000 2.312 105 I HA 0.301 4.473 4.170 0.003 0.000 0.290 105 I C -0.707 175.387 176.117 -0.037 0.000 1.008 105 I CA -0.592 60.667 61.300 -0.068 0.000 1.226 105 I CB 1.513 39.477 38.000 -0.060 0.000 1.371 105 I HN 0.357 nan 8.210 nan 0.000 0.468 106 L N 8.152 129.350 121.223 -0.042 0.000 2.265 106 L HA 0.400 4.742 4.340 0.003 0.000 0.288 106 L C -0.613 176.440 176.870 0.305 0.000 1.058 106 L CA 0.118 54.956 54.840 -0.002 0.000 0.809 106 L CB 0.272 42.182 42.059 -0.247 0.000 1.179 106 L HN 0.529 nan 8.230 nan 0.000 0.429 107 H N 1.273 120.484 119.070 0.234 0.000 2.961 107 H HA 0.686 5.245 4.556 0.005 0.000 0.371 107 H C -1.013 174.410 175.328 0.159 0.000 1.190 107 H CA -0.428 55.731 56.048 0.186 0.000 1.138 107 H CB 1.614 31.412 29.762 0.059 0.000 1.816 107 H HN 0.616 nan 8.280 nan 0.000 0.551 108 T N 1.540 115.790 114.554 -0.508 0.000 2.771 108 T HA 0.283 4.635 4.350 0.003 0.000 0.281 108 T C 0.171 174.544 174.700 -0.545 0.000 0.982 108 T CA -0.805 61.083 62.100 -0.353 0.000 0.978 108 T CB 1.904 70.393 68.868 -0.632 0.000 0.930 108 T HN 0.633 nan 8.240 nan 0.000 0.447 109 D N 0.655 121.021 120.400 -0.056 0.000 2.359 109 D HA 0.062 4.703 4.640 0.003 0.000 0.284 109 D C 0.285 176.628 176.300 0.071 0.000 1.176 109 D CA -0.178 53.840 54.000 0.030 0.000 1.011 109 D CB 0.058 40.948 40.800 0.150 0.000 1.010 109 D HN 0.624 nan 8.370 nan 0.000 0.333 110 H N -0.362 118.815 119.070 0.178 0.000 2.972 110 H HA 0.049 4.607 4.556 0.003 0.000 0.343 110 H C 0.187 175.626 175.328 0.185 0.000 1.054 110 H CA 0.121 56.272 56.048 0.172 0.000 1.412 110 H CB -0.086 29.753 29.762 0.128 0.000 1.385 110 H HN 0.393 nan 8.280 nan 0.000 0.600 111 C N 2.860 122.484 119.300 0.539 0.000 2.128 111 C HA -0.136 4.326 4.460 0.003 0.000 0.211 111 C C 1.699 176.831 174.990 0.236 0.000 1.117 111 C CA 0.327 59.542 59.018 0.328 0.000 2.939 111 C CB -2.523 25.347 27.740 0.216 0.000 1.733 111 C HN 0.875 nan 8.230 nan 0.000 0.286 112 A N 2.098 125.019 122.820 0.167 0.000 2.178 112 A HA 0.039 4.361 4.320 0.003 0.000 0.211 112 A C 1.864 179.498 177.584 0.084 0.000 1.157 112 A CA 1.119 53.248 52.037 0.152 0.000 0.780 112 A CB -0.116 18.852 19.000 -0.053 0.000 0.828 112 A HN 0.892 nan 8.150 nan 0.000 0.476 113 K N -0.100 120.340 120.400 0.067 0.000 2.346 113 K HA -0.348 3.974 4.320 0.003 0.000 0.215 113 K C 1.642 178.269 176.600 0.046 0.000 0.710 113 K CA 2.441 58.757 56.287 0.048 0.000 0.941 113 K CB -0.479 32.052 32.500 0.051 0.000 0.509 113 K HN 0.414 nan 8.250 nan 0.000 0.900 114 K N 1.129 121.556 120.400 0.045 0.000 2.444 114 K HA 0.065 4.387 4.320 0.003 0.000 0.193 114 K C 1.059 177.689 176.600 0.050 0.000 1.024 114 K CA 0.141 56.452 56.287 0.040 0.000 1.077 114 K CB 0.236 32.751 32.500 0.025 0.000 0.833 114 K HN 0.203 nan 8.250 nan 0.000 0.517 115 L N 1.535 122.800 121.223 0.070 0.000 2.783 115 L HA 0.158 4.500 4.340 0.003 0.000 0.236 115 L C 1.090 178.052 176.870 0.153 0.000 1.225 115 L CA -0.242 54.658 54.840 0.100 0.000 1.026 115 L CB 0.057 42.177 42.059 0.101 0.000 1.314 115 L HN 0.130 nan 8.230 nan 0.000 0.489 116 L N 0.682 121.963 121.223 0.097 0.000 2.127 116 L HA -0.134 4.208 4.340 0.003 0.000 0.211 116 L C -0.235 176.697 176.870 0.104 0.000 1.089 116 L CA 1.297 56.179 54.840 0.069 0.000 0.757 116 L CB -1.061 41.057 42.059 0.097 0.000 0.899 116 L HN 0.302 nan 8.230 nan 0.000 0.434 117 P HA -0.217 nan 4.420 nan 0.000 0.221 117 P C 0.976 178.369 177.300 0.154 0.000 1.145 117 P CA 1.038 64.207 63.100 0.116 0.000 0.795 117 P CB -0.061 31.695 31.700 0.094 0.000 0.775 118 W N 0.462 121.732 121.300 -0.050 0.000 2.379 118 W HA -0.132 4.528 4.660 -0.000 0.000 0.307 118 W C 1.640 178.072 176.519 -0.144 0.000 1.200 118 W CA 1.157 58.454 57.345 -0.080 0.000 1.297 118 W CB -0.936 28.473 29.460 -0.084 0.000 1.140 118 W HN -0.209 nan 8.180 nan 0.000 0.507 119 I N 0.948 121.363 120.570 -0.259 0.000 2.493 119 I HA -0.214 3.958 4.170 0.003 0.000 0.254 119 I C 1.774 177.732 176.117 -0.265 0.000 1.160 119 I CA 1.486 62.447 61.300 -0.565 0.000 1.445 119 I CB -1.584 36.035 38.000 -0.635 0.000 1.086 119 I HN -0.022 nan 8.210 nan 0.000 0.433 120 D N 1.064 121.441 120.400 -0.039 0.000 2.097 120 D HA -0.098 4.544 4.640 0.003 0.000 0.197 120 D C 2.306 178.611 176.300 0.008 0.000 0.984 120 D CA 1.625 55.653 54.000 0.047 0.000 0.826 120 D CB -0.461 40.392 40.800 0.089 0.000 0.973 120 D HN 0.330 nan 8.370 nan 0.000 0.460 121 G N 0.809 109.620 108.800 0.019 0.000 2.402 121 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 121 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 121 G C 1.767 176.678 174.900 0.017 0.000 1.162 121 G CA 0.160 45.285 45.100 0.042 0.000 0.777 121 G HN 0.236 nan 8.290 nan 0.000 0.539 122 L N -0.150 121.023 121.223 -0.083 0.000 2.191 122 L HA 0.037 4.379 4.340 0.003 0.000 0.212 122 L C 2.779 179.640 176.870 -0.014 0.000 1.103 122 L CA 0.435 55.213 54.840 -0.104 0.000 0.769 122 L CB -0.253 41.544 42.059 -0.437 0.000 0.908 122 L HN 0.214 nan 8.230 nan 0.000 0.438 123 L N -0.775 120.418 121.223 -0.050 0.000 2.240 123 L HA -0.149 4.193 4.340 0.003 0.000 0.211 123 L C 2.089 178.998 176.870 0.066 0.000 1.106 123 L CA 0.636 55.496 54.840 0.033 0.000 0.793 123 L CB -0.340 41.731 42.059 0.021 0.000 0.927 123 L HN 0.256 nan 8.230 nan 0.000 0.446 124 D N 0.380 120.815 120.400 0.058 0.000 2.084 124 D HA -0.139 4.503 4.640 0.003 0.000 0.196 124 D C 2.250 178.613 176.300 0.104 0.000 0.985 124 D CA 1.488 55.530 54.000 0.070 0.000 0.826 124 D CB -0.110 40.727 40.800 0.061 0.000 0.978 124 D HN 0.249 nan 8.370 nan 0.000 0.456 125 A N 0.913 123.804 122.820 0.118 0.000 1.940 125 A HA -0.081 4.241 4.320 0.003 0.000 0.219 125 A C 2.363 180.061 177.584 0.191 0.000 1.176 125 A CA 2.248 54.381 52.037 0.161 0.000 0.631 125 A CB -1.151 17.956 19.000 0.179 0.000 0.814 125 A HN 0.316 nan 8.150 nan 0.000 0.446 126 G N -0.646 108.264 108.800 0.184 0.000 2.418 126 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 126 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 126 G C 1.439 176.471 174.900 0.220 0.000 1.158 126 G CA 1.003 46.227 45.100 0.207 0.000 0.771 126 G HN 0.658 nan 8.290 nan 0.000 0.545 127 E N 0.196 120.496 120.200 0.166 0.000 2.107 127 E HA -0.008 4.344 4.350 0.003 0.000 0.191 127 E C 2.491 179.213 176.600 0.204 0.000 0.982 127 E CA 0.585 57.084 56.400 0.165 0.000 0.809 127 E CB -0.016 29.740 29.700 0.093 0.000 0.756 127 E HN 0.320 nan 8.360 nan 0.000 0.459 128 K N -0.077 120.428 120.400 0.175 0.000 2.103 128 K HA -0.215 4.107 4.320 0.003 0.000 0.207 128 K C 2.120 178.823 176.600 0.172 0.000 1.048 128 K CA 1.457 57.835 56.287 0.152 0.000 0.930 128 K CB -0.197 32.386 32.500 0.137 0.000 0.716 128 K HN 0.203 nan 8.250 nan 0.000 0.444 129 H N -0.370 118.772 119.070 0.120 0.000 2.326 129 H HA -0.106 4.451 4.556 0.002 0.000 0.301 129 H C 1.843 177.230 175.328 0.097 0.000 1.081 129 H CA 1.680 57.777 56.048 0.081 0.000 1.334 129 H CB -0.136 29.642 29.762 0.028 0.000 1.385 129 H HN 0.126 nan 8.280 nan 0.000 0.504 130 F N 0.643 120.693 119.950 0.166 0.000 2.202 130 F HA -0.204 4.325 4.527 0.003 0.000 0.301 130 F C 2.383 178.199 175.800 0.026 0.000 1.082 130 F CA 1.342 59.403 58.000 0.100 0.000 1.313 130 F CB -0.486 38.575 39.000 0.101 0.000 1.024 130 F HN 0.316 nan 8.300 nan 0.000 0.495 131 A N -0.162 122.754 122.820 0.160 0.000 1.874 131 A HA 0.073 4.395 4.320 0.003 0.000 0.214 131 A C 2.358 179.912 177.584 -0.049 0.000 1.189 131 A CA 1.285 53.358 52.037 0.060 0.000 0.615 131 A CB -1.462 17.594 19.000 0.093 0.000 0.830 131 A HN 0.386 nan 8.150 nan 0.000 0.443 132 A N -0.665 122.115 122.820 -0.065 0.000 1.972 132 A HA -0.043 4.279 4.320 0.003 0.000 0.219 132 A C 2.251 179.714 177.584 -0.201 0.000 1.169 132 A CA 2.563 54.528 52.037 -0.120 0.000 0.635 132 A CB -0.752 18.181 19.000 -0.112 0.000 0.810 132 A HN 0.829 nan 8.150 nan 0.000 0.446 133 T N -7.046 107.324 114.554 -0.306 0.000 2.958 133 T HA 0.475 4.827 4.350 0.003 0.000 0.256 133 T C 1.392 175.928 174.700 -0.273 0.000 0.983 133 T CA 1.098 63.012 62.100 -0.311 0.000 0.924 133 T CB 0.727 69.305 68.868 -0.484 0.000 1.136 133 T HN 1.653 nan 8.240 nan 0.000 0.506 134 G N 2.339 110.904 108.800 -0.392 0.000 2.493 134 G HA2 -0.163 3.799 3.960 0.003 0.000 0.206 134 G HA3 -0.163 3.799 3.960 0.003 0.000 0.206 134 G C -0.022 174.318 174.900 -0.933 0.000 1.109 134 G CA -0.034 44.722 45.100 -0.573 0.000 0.689 134 G HN 0.945 nan 8.290 nan 0.000 0.516 135 K N 2.002 122.179 120.400 -0.371 0.000 2.166 135 K HA 0.760 5.082 4.320 0.003 0.000 0.245 135 K C -2.638 174.214 176.600 0.421 0.000 0.967 135 K CA -1.933 54.357 56.287 0.006 0.000 0.863 135 K CB 2.960 35.536 32.500 0.126 0.000 1.107 135 K HN 0.233 nan 8.250 nan 0.000 0.436 136 P HA -0.044 nan 4.420 nan 0.000 0.286 136 P C 0.328 177.713 177.300 0.141 0.000 1.293 136 P CA -0.523 62.870 63.100 0.490 0.000 0.770 136 P CB 0.579 32.467 31.700 0.314 0.000 1.206 137 L N -1.083 120.096 121.223 -0.073 0.000 2.127 137 L HA 0.268 4.610 4.340 0.003 0.000 0.203 137 L C 0.669 177.434 176.870 -0.176 0.000 1.080 137 L CA 1.533 56.109 54.840 -0.439 0.000 0.768 137 L CB -0.615 41.294 42.059 -0.249 0.000 0.924 137 L HN 0.164 nan 8.230 nan 0.000 0.444 138 F N -1.486 118.439 119.950 -0.043 0.000 2.522 138 F HA 0.326 4.855 4.527 0.003 0.000 0.324 138 F C 1.654 177.385 175.800 -0.114 0.000 1.077 138 F CA -0.295 57.647 58.000 -0.098 0.000 0.944 138 F CB 1.748 40.564 39.000 -0.307 0.000 1.175 138 F HN -0.275 nan 8.300 nan 0.000 0.468 139 S N 0.215 115.969 115.700 0.089 0.000 2.357 139 S HA -0.017 4.455 4.470 0.003 0.000 0.221 139 S C 0.257 174.877 174.600 0.033 0.000 1.031 139 S CA 0.987 59.211 58.200 0.039 0.000 0.982 139 S CB -0.150 63.055 63.200 0.009 0.000 0.853 139 S HN 0.642 nan 8.310 nan 0.000 0.458 140 S N 0.222 115.947 115.700 0.042 0.000 2.596 140 S HA 0.644 5.116 4.470 0.003 0.000 0.270 140 S C -1.530 172.929 174.600 -0.235 0.000 1.155 140 S CA -1.017 57.196 58.200 0.022 0.000 0.827 140 S CB 1.688 65.035 63.200 0.244 0.000 1.130 140 S HN 0.261 nan 8.310 nan 0.000 0.467 141 H N 0.509 119.560 119.070 -0.032 0.000 2.821 141 H HA 0.556 5.115 4.556 0.005 0.000 0.373 141 H C -1.088 174.119 175.328 -0.202 0.000 1.165 141 H CA -0.730 55.130 56.048 -0.314 0.000 1.154 141 H CB 1.955 31.505 29.762 -0.353 0.000 1.765 141 H HN 0.709 nan 8.280 nan 0.000 0.549 142 M N 3.167 122.665 119.600 -0.169 0.000 2.383 142 M HA 0.453 4.935 4.480 0.003 0.000 0.325 142 M C -1.399 174.836 176.300 -0.109 0.000 1.092 142 M CA -0.710 54.560 55.300 -0.051 0.000 0.961 142 M CB 1.027 33.630 32.600 0.004 0.000 1.672 142 M HN 0.482 nan 8.290 nan 0.000 0.438 143 I N 3.833 124.353 120.570 -0.083 0.000 2.382 143 I HA 0.219 4.391 4.170 0.003 0.000 0.285 143 I C -0.783 175.319 176.117 -0.026 0.000 1.007 143 I CA -0.606 60.626 61.300 -0.113 0.000 1.142 143 I CB 1.535 39.422 38.000 -0.188 0.000 1.289 143 I HN 0.554 nan 8.210 nan 0.000 0.453 144 D N 8.162 128.576 120.400 0.024 0.000 2.456 144 D HA 0.291 4.933 4.640 0.003 0.000 0.219 144 D C -0.170 176.159 176.300 0.048 0.000 1.126 144 D CA -0.006 54.039 54.000 0.075 0.000 0.890 144 D CB 0.731 41.654 40.800 0.206 0.000 1.025 144 D HN 0.448 nan 8.370 nan 0.000 0.511 145 L N 3.140 124.378 121.223 0.025 0.000 3.168 145 L HA 0.120 4.461 4.340 0.003 0.000 0.277 145 L C 1.619 178.498 176.870 0.015 0.000 1.308 145 L CA -0.208 54.644 54.840 0.020 0.000 0.976 145 L CB 0.459 42.530 42.059 0.019 0.000 1.383 145 L HN 0.266 nan 8.230 nan 0.000 0.572 146 S N -0.385 115.323 115.700 0.012 0.000 2.527 146 S HA -0.080 4.392 4.470 0.003 0.000 0.222 146 S C 1.678 176.272 174.600 -0.009 0.000 0.985 146 S CA 1.125 59.324 58.200 -0.002 0.000 0.921 146 S CB 0.221 63.410 63.200 -0.017 0.000 0.772 146 S HN 0.547 nan 8.310 nan 0.000 0.529 147 E N 0.750 120.947 120.200 -0.006 0.000 2.442 147 E HA 0.192 4.544 4.350 0.003 0.000 0.195 147 E C 0.836 177.436 176.600 -0.001 0.000 1.030 147 E CA 0.403 56.797 56.400 -0.009 0.000 0.869 147 E CB -0.257 29.437 29.700 -0.010 0.000 0.857 147 E HN 0.684 nan 8.360 nan 0.000 0.505 148 E N 0.291 120.495 120.200 0.007 0.000 2.561 148 E HA 0.370 4.722 4.350 0.003 0.000 0.254 148 E C 0.252 176.861 176.600 0.016 0.000 1.213 148 E CA -0.121 56.286 56.400 0.013 0.000 0.995 148 E CB 1.067 30.779 29.700 0.020 0.000 1.233 148 E HN 0.342 nan 8.360 nan 0.000 0.556 149 S N 0.101 115.812 115.700 0.019 0.000 2.548 149 S HA 0.043 4.514 4.470 0.003 0.000 0.277 149 S C 1.159 175.784 174.600 0.043 0.000 1.315 149 S CA -0.602 57.611 58.200 0.022 0.000 1.050 149 S CB 0.589 63.799 63.200 0.016 0.000 0.918 149 S HN 0.493 nan 8.310 nan 0.000 0.497 150 L N 2.386 123.640 121.223 0.052 0.000 2.151 150 L HA -0.209 4.133 4.340 0.003 0.000 0.215 150 L C 2.703 179.684 176.870 0.185 0.000 1.084 150 L CA 2.304 57.208 54.840 0.106 0.000 0.764 150 L CB -0.757 41.373 42.059 0.118 0.000 0.891 150 L HN 1.025 nan 8.230 nan 0.000 0.435 151 Q N -0.832 119.056 119.800 0.147 0.000 2.020 151 Q HA -0.254 4.088 4.340 0.003 0.000 0.198 151 Q C 2.248 178.318 176.000 0.116 0.000 0.974 151 Q CA 1.826 57.743 55.803 0.190 0.000 0.829 151 Q CB -0.272 28.520 28.738 0.090 0.000 0.894 151 Q HN 0.688 nan 8.270 nan 0.000 0.433 152 E N 0.107 120.348 120.200 0.068 0.000 2.077 152 E HA -0.252 4.100 4.350 0.003 0.000 0.193 152 E C 1.867 178.492 176.600 0.042 0.000 0.989 152 E CA 1.153 57.581 56.400 0.046 0.000 0.800 152 E CB -0.123 29.598 29.700 0.034 0.000 0.746 152 E HN 0.309 nan 8.360 nan 0.000 0.452 153 N N 1.177 119.902 118.700 0.043 0.000 2.000 153 N HA -0.202 4.540 4.740 0.003 0.000 0.198 153 N C 1.799 177.313 175.510 0.007 0.000 1.057 153 N CA 1.879 54.945 53.050 0.028 0.000 0.858 153 N CB -0.429 38.074 38.487 0.028 0.000 1.057 153 N HN 0.177 nan 8.380 nan 0.000 0.423 154 I N 1.392 121.956 120.570 -0.011 0.000 2.335 154 I HA -0.148 4.024 4.170 0.003 0.000 0.251 154 I C 2.345 178.424 176.117 -0.064 0.000 1.129 154 I CA 0.909 62.155 61.300 -0.089 0.000 1.402 154 I CB -1.455 36.419 38.000 -0.210 0.000 1.069 154 I HN 0.411 nan 8.210 nan 0.000 0.424 155 E N 1.072 121.264 120.200 -0.012 0.000 2.017 155 E HA -0.205 4.147 4.350 0.003 0.000 0.193 155 E C 2.400 179.002 176.600 0.002 0.000 0.997 155 E CA 1.328 57.725 56.400 -0.005 0.000 0.804 155 E CB -0.027 29.684 29.700 0.018 0.000 0.757 155 E HN 0.403 nan 8.360 nan 0.000 0.448 156 I N 0.469 121.060 120.570 0.035 0.000 2.226 156 I HA -0.353 3.818 4.170 0.003 0.000 0.245 156 I C 2.611 178.820 176.117 0.154 0.000 1.100 156 I CA 0.631 61.984 61.300 0.088 0.000 1.374 156 I CB -0.272 37.805 38.000 0.127 0.000 1.057 156 I HN 0.342 nan 8.210 nan 0.000 0.413 157 C N 0.231 119.587 119.300 0.093 0.000 2.413 157 C HA -0.176 4.286 4.460 0.003 0.000 0.278 157 C C 3.203 178.223 174.990 0.050 0.000 1.224 157 C CA 1.573 60.638 59.018 0.078 0.000 1.732 157 C CB -0.976 26.749 27.740 -0.025 0.000 2.050 157 C HN 0.508 nan 8.230 nan 0.000 0.463 158 S N 0.277 115.959 115.700 -0.030 0.000 2.402 158 S HA -0.205 4.267 4.470 0.003 0.000 0.233 158 S C 1.913 176.494 174.600 -0.032 0.000 1.030 158 S CA 1.314 59.481 58.200 -0.055 0.000 1.003 158 S CB -0.250 62.895 63.200 -0.091 0.000 0.813 158 S HN 0.514 nan 8.310 nan 0.000 0.477 159 K N 0.433 120.810 120.400 -0.039 0.000 2.057 159 K HA 0.029 4.351 4.320 0.003 0.000 0.206 159 K C 1.850 178.375 176.600 -0.125 0.000 1.050 159 K CA 1.274 57.496 56.287 -0.109 0.000 0.935 159 K CB -0.520 31.868 32.500 -0.187 0.000 0.715 159 K HN 0.443 nan 8.250 nan 0.000 0.439 160 Y N 0.725 121.001 120.300 -0.040 0.000 2.163 160 Y HA -0.193 4.361 4.550 0.006 0.000 0.288 160 Y C 2.211 178.095 175.900 -0.027 0.000 1.136 160 Y CA 0.948 59.026 58.100 -0.038 0.000 1.147 160 Y CB -0.537 37.897 38.460 -0.043 0.000 0.987 160 Y HN -0.049 nan 8.280 nan 0.000 0.509 161 L N 0.689 121.996 121.223 0.139 0.000 2.043 161 L HA -0.250 4.092 4.340 0.003 0.000 0.212 161 L C 2.295 179.188 176.870 0.039 0.000 1.075 161 L CA 2.014 56.901 54.840 0.079 0.000 0.752 161 L CB -0.871 41.215 42.059 0.046 0.000 0.891 161 L HN 0.346 nan 8.230 nan 0.000 0.432 162 E N -0.668 119.536 120.200 0.007 0.000 2.049 162 E HA -0.326 4.026 4.350 0.003 0.000 0.198 162 E C 2.447 179.035 176.600 -0.020 0.000 1.007 162 E CA 1.694 58.083 56.400 -0.018 0.000 0.809 162 E CB -0.226 29.450 29.700 -0.041 0.000 0.749 162 E HN 0.489 nan 8.360 nan 0.000 0.450 163 R N -0.129 120.358 120.500 -0.022 0.000 2.070 163 R HA -0.146 4.196 4.340 0.003 0.000 0.233 163 R C 2.560 178.853 176.300 -0.012 0.000 1.137 163 R CA 1.921 58.007 56.100 -0.024 0.000 0.945 163 R CB -0.225 30.059 30.300 -0.028 0.000 0.845 163 R HN 0.265 nan 8.270 nan 0.000 0.430 164 M N 0.227 119.845 119.600 0.030 0.000 2.106 164 M HA -0.200 4.282 4.480 0.003 0.000 0.259 164 M C 2.327 178.614 176.300 -0.020 0.000 1.068 164 M CA 1.900 57.218 55.300 0.029 0.000 1.100 164 M CB -0.274 32.376 32.600 0.083 0.000 1.351 164 M HN 0.174 nan 8.290 nan 0.000 0.404 165 S N 0.593 116.288 115.700 -0.008 0.000 2.392 165 S HA -0.232 4.240 4.470 0.003 0.000 0.232 165 S C 2.365 176.924 174.600 -0.068 0.000 1.041 165 S CA 2.114 60.302 58.200 -0.020 0.000 1.026 165 S CB -0.733 62.465 63.200 -0.004 0.000 0.845 165 S HN 0.616 nan 8.310 nan 0.000 0.465 166 K N 1.948 122.295 120.400 -0.088 0.000 2.020 166 K HA -0.048 4.274 4.320 0.003 0.000 0.212 166 K C 1.765 178.188 176.600 -0.295 0.000 1.050 166 K CA 1.853 58.060 56.287 -0.134 0.000 0.929 166 K CB -1.531 30.902 32.500 -0.111 0.000 0.714 166 K HN 0.772 nan 8.250 nan 0.000 0.443 167 I N -3.107 117.221 120.570 -0.404 0.000 3.680 167 I HA 0.390 4.562 4.170 0.003 0.000 0.306 167 I C 1.196 176.988 176.117 -0.541 0.000 1.260 167 I CA 0.488 61.258 61.300 -0.883 0.000 1.201 167 I CB -0.731 36.855 38.000 -0.690 0.000 1.009 167 I HN 0.394 nan 8.210 nan 0.000 0.467 168 G N 1.846 110.510 108.800 -0.226 0.000 2.176 168 G HA2 -0.269 3.693 3.960 0.003 0.000 0.252 168 G HA3 -0.269 3.693 3.960 0.003 0.000 0.252 168 G C -0.011 174.889 174.900 -0.001 0.000 1.024 168 G CA 0.353 45.426 45.100 -0.046 0.000 0.755 168 G HN 0.499 nan 8.290 nan 0.000 0.507 169 M N -0.122 119.472 119.600 -0.010 0.000 2.371 169 M HA 0.527 5.009 4.480 0.003 0.000 0.301 169 M C 0.558 176.886 176.300 0.047 0.000 1.173 169 M CA -0.203 55.112 55.300 0.025 0.000 1.020 169 M CB 1.324 33.942 32.600 0.030 0.000 1.490 169 M HN 0.068 nan 8.290 nan 0.000 0.485 170 T N 2.042 116.634 114.554 0.063 0.000 2.859 170 T HA 0.585 4.937 4.350 0.003 0.000 0.281 170 T C -1.202 173.575 174.700 0.127 0.000 1.005 170 T CA -0.625 61.537 62.100 0.103 0.000 1.025 170 T CB 1.232 70.174 68.868 0.125 0.000 0.977 170 T HN 0.408 nan 8.240 nan 0.000 0.458 171 L N 2.975 124.293 121.223 0.158 0.000 2.313 171 L HA 0.587 4.929 4.340 0.003 0.000 0.283 171 L C -0.224 176.748 176.870 0.170 0.000 1.013 171 L CA -0.496 54.432 54.840 0.146 0.000 0.816 171 L CB 1.382 43.512 42.059 0.118 0.000 1.236 171 L HN 0.660 nan 8.230 nan 0.000 0.419 172 E N 5.944 126.242 120.200 0.163 0.000 2.109 172 E HA 0.453 4.805 4.350 0.003 0.000 0.278 172 E C -0.714 175.939 176.600 0.089 0.000 0.954 172 E CA -0.616 55.878 56.400 0.157 0.000 0.779 172 E CB 0.923 30.769 29.700 0.243 0.000 1.093 172 E HN 0.750 nan 8.360 nan 0.000 0.401 173 I N 0.661 121.266 120.570 0.058 0.000 3.076 173 I HA 0.621 4.793 4.170 0.003 0.000 0.313 173 I C -0.630 175.492 176.117 0.008 0.000 1.053 173 I CA -0.883 60.423 61.300 0.011 0.000 1.048 173 I CB 1.828 39.805 38.000 -0.038 0.000 1.264 173 I HN 0.482 nan 8.210 nan 0.000 0.498 174 E N 2.723 122.922 120.200 -0.001 0.000 2.265 174 E HA 0.406 4.758 4.350 0.003 0.000 0.262 174 E C -1.730 174.869 176.600 -0.003 0.000 0.889 174 E CA -0.643 55.754 56.400 -0.005 0.000 0.789 174 E CB 1.684 31.388 29.700 0.006 0.000 1.221 174 E HN 0.723 nan 8.360 nan 0.000 0.414 175 L N 4.817 126.041 121.223 0.002 0.000 2.397 175 L HA 0.436 4.778 4.340 0.003 0.000 0.263 175 L C 0.858 177.719 176.870 -0.016 0.000 1.136 175 L CA -0.643 54.200 54.840 0.006 0.000 1.019 175 L CB 0.414 42.490 42.059 0.029 0.000 1.352 175 L HN 0.583 nan 8.230 nan 0.000 0.420 195 L N -0.953 120.266 121.223 -0.005 0.000 2.162 195 L HA 0.308 4.650 4.340 0.003 0.000 0.205 195 L C 0.139 177.000 176.870 -0.015 0.000 1.086 195 L CA 1.883 56.682 54.840 -0.068 0.000 0.778 195 L CB -0.219 41.754 42.059 -0.144 0.000 0.928 195 L HN 0.386 nan 8.230 nan 0.000 0.446 196 Y N -0.542 119.755 120.300 -0.005 0.000 2.638 196 Y HA 0.496 5.048 4.550 0.003 0.000 0.339 196 Y C 0.875 176.774 175.900 -0.001 0.000 1.084 196 Y CA -1.376 56.723 58.100 -0.002 0.000 1.068 196 Y CB 0.661 39.120 38.460 -0.002 0.000 1.294 196 Y HN -0.037 nan 8.280 nan 0.000 0.480 197 T N 0.352 114.987 114.554 0.135 0.000 2.900 197 T HA 0.284 4.636 4.350 0.003 0.000 0.307 197 T C 0.683 175.398 174.700 0.025 0.000 1.065 197 T CA -0.090 62.034 62.100 0.040 0.000 1.105 197 T CB 0.279 69.141 68.868 -0.011 0.000 0.979 197 T HN 0.586 nan 8.240 nan 0.000 0.544 198 Q N 0.956 120.762 119.800 0.010 0.000 2.396 198 Q HA 0.062 4.404 4.340 0.003 0.000 0.209 198 Q C -0.909 175.069 176.000 -0.037 0.000 0.906 198 Q CA -0.130 55.670 55.803 -0.004 0.000 0.927 198 Q CB -0.353 28.383 28.738 -0.004 0.000 1.069 198 Q HN 0.535 nan 8.270 nan 0.000 0.523 199 P HA -0.147 nan 4.420 nan 0.000 0.227 199 P C 0.302 177.337 177.300 -0.443 0.000 1.145 199 P CA 1.265 64.285 63.100 -0.133 0.000 0.769 199 P CB 0.147 31.900 31.700 0.088 0.000 0.769 200 E N -0.640 119.411 120.200 -0.248 0.000 2.140 200 E HA -0.073 4.279 4.350 0.003 0.000 0.191 200 E C 1.488 178.029 176.600 -0.098 0.000 0.973 200 E CA 0.801 57.056 56.400 -0.242 0.000 0.829 200 E CB -0.712 28.937 29.700 -0.085 0.000 0.781 200 E HN 0.234 nan 8.360 nan 0.000 0.466 201 D N 0.027 120.407 120.400 -0.034 0.000 2.097 201 D HA -0.113 4.529 4.640 0.003 0.000 0.197 201 D C 1.933 178.269 176.300 0.060 0.000 0.984 201 D CA 0.872 54.907 54.000 0.059 0.000 0.826 201 D CB -0.433 40.395 40.800 0.047 0.000 0.973 201 D HN -0.007 nan 8.370 nan 0.000 0.460 202 V N 1.037 120.957 119.914 0.011 0.000 2.282 202 V HA -0.277 3.845 4.120 0.003 0.000 0.249 202 V C 2.060 178.174 176.094 0.032 0.000 1.057 202 V CA 2.140 64.468 62.300 0.047 0.000 1.032 202 V CB -0.565 31.309 31.823 0.085 0.000 0.645 202 V HN 0.127 nan 8.190 nan 0.000 0.447 203 D N -1.510 118.858 120.400 -0.053 0.000 2.178 203 D HA -0.206 4.436 4.640 0.003 0.000 0.202 203 D C 1.972 178.350 176.300 0.130 0.000 0.974 203 D CA 0.934 54.948 54.000 0.024 0.000 0.841 203 D CB -0.150 40.572 40.800 -0.129 0.000 0.953 203 D HN 0.526 nan 8.370 nan 0.000 0.478 204 Y N 0.827 121.116 120.300 -0.019 0.000 2.200 204 Y HA -0.017 4.535 4.550 0.003 0.000 0.290 204 Y C 2.031 177.903 175.900 -0.047 0.000 1.137 204 Y CA 1.545 59.637 58.100 -0.014 0.000 1.163 204 Y CB -0.785 37.656 38.460 -0.031 0.000 0.988 204 Y HN 0.013 nan 8.280 nan 0.000 0.518 205 A N 0.032 122.733 122.820 -0.199 0.000 1.851 205 A HA -0.268 4.054 4.320 0.003 0.000 0.216 205 A C 2.211 179.565 177.584 -0.384 0.000 1.195 205 A CA 1.896 53.742 52.037 -0.318 0.000 0.622 205 A CB -1.816 17.092 19.000 -0.154 0.000 0.831 205 A HN 0.693 nan 8.150 nan 0.000 0.444 206 Y N 1.282 121.408 120.300 -0.290 0.000 2.053 206 Y HA -0.253 4.299 4.550 0.004 0.000 0.277 206 Y C 2.662 178.448 175.900 -0.189 0.000 1.159 206 Y CA 2.666 60.648 58.100 -0.197 0.000 1.125 206 Y CB -1.014 37.408 38.460 -0.064 0.000 0.969 206 Y HN 0.305 nan 8.280 nan 0.000 0.492 207 T N 0.777 115.146 114.554 -0.309 0.000 2.699 207 T HA -0.193 4.159 4.350 0.003 0.000 0.268 207 T C 1.651 176.173 174.700 -0.297 0.000 1.036 207 T CA 1.708 63.643 62.100 -0.274 0.000 1.147 207 T CB -0.223 68.700 68.868 0.091 0.000 0.862 207 T HN 0.364 nan 8.240 nan 0.000 0.446 208 E N 0.884 120.865 120.200 -0.365 0.000 2.046 208 E HA 0.054 4.406 4.350 0.003 0.000 0.190 208 E C 2.383 178.788 176.600 -0.324 0.000 0.982 208 E CA 0.660 56.853 56.400 -0.345 0.000 0.800 208 E CB -0.469 28.929 29.700 -0.503 0.000 0.756 208 E HN 0.453 nan 8.360 nan 0.000 0.449 209 L N 0.843 121.802 121.223 -0.440 0.000 2.056 209 L HA -0.140 4.202 4.340 0.003 0.000 0.207 209 L C 2.398 179.134 176.870 -0.224 0.000 1.078 209 L CA 0.963 55.553 54.840 -0.416 0.000 0.749 209 L CB -0.447 41.112 42.059 -0.832 0.000 0.901 209 L HN 0.014 nan 8.230 nan 0.000 0.433 210 S N -0.104 115.446 115.700 -0.250 0.000 2.423 210 S HA -0.240 4.232 4.470 0.003 0.000 0.238 210 S C 1.880 176.424 174.600 -0.094 0.000 1.028 210 S CA 1.395 59.512 58.200 -0.138 0.000 1.000 210 S CB -0.210 62.722 63.200 -0.446 0.000 0.797 210 S HN 0.293 nan 8.310 nan 0.000 0.487 211 K N 1.213 121.544 120.400 -0.115 0.000 2.032 211 K HA -0.035 4.287 4.320 0.003 0.000 0.209 211 K C 1.902 178.477 176.600 -0.042 0.000 1.048 211 K CA 1.203 57.449 56.287 -0.069 0.000 0.927 211 K CB -0.385 32.071 32.500 -0.073 0.000 0.712 211 K HN 0.303 nan 8.250 nan 0.000 0.441 212 I N -0.803 119.742 120.570 -0.043 0.000 2.163 212 I HA -0.051 4.121 4.170 0.003 0.000 0.240 212 I C 0.923 177.044 176.117 0.007 0.000 1.081 212 I CA 0.830 62.119 61.300 -0.020 0.000 1.353 212 I CB -1.174 36.812 38.000 -0.022 0.000 1.054 212 I HN 0.090 nan 8.210 nan 0.000 0.407 213 S N 0.482 116.207 115.700 0.041 0.000 2.608 213 S HA 0.349 4.821 4.470 0.003 0.000 0.285 213 S C -2.486 172.196 174.600 0.136 0.000 1.108 213 S CA -0.671 57.567 58.200 0.063 0.000 0.858 213 S CB 1.838 65.072 63.200 0.057 0.000 1.077 213 S HN -0.039 nan 8.310 nan 0.000 0.450 214 P HA 0.140 nan 4.420 nan 0.000 0.249 214 P C -0.097 177.022 177.300 -0.302 0.000 1.229 214 P CA -0.032 62.993 63.100 -0.125 0.000 0.788 214 P CB -0.128 31.510 31.700 -0.103 0.000 1.072 215 R N 1.272 121.737 120.500 -0.059 0.000 3.710 215 R HA 0.298 4.640 4.340 0.003 0.000 0.201 215 R C -0.170 176.188 176.300 0.096 0.000 1.641 215 R CA -0.060 56.025 56.100 -0.026 0.000 1.390 215 R CB -0.817 29.502 30.300 0.031 0.000 1.341 215 R HN 0.227 nan 8.270 nan 0.000 0.728 216 F N -2.193 117.772 119.950 0.024 0.000 2.685 216 F HA 0.640 5.169 4.527 0.003 0.000 0.315 216 F C -0.500 175.290 175.800 -0.017 0.000 1.126 216 F CA -1.291 56.716 58.000 0.011 0.000 0.950 216 F CB 1.312 40.302 39.000 -0.017 0.000 1.360 216 F HN -0.033 nan 8.300 nan 0.000 0.469 217 T N -0.762 113.949 114.554 0.263 0.000 2.906 217 T HA 0.808 5.160 4.350 0.003 0.000 0.295 217 T C -1.128 173.654 174.700 0.137 0.000 1.075 217 T CA -0.728 61.415 62.100 0.072 0.000 1.005 217 T CB 1.882 70.721 68.868 -0.049 0.000 1.136 217 T HN 0.769 nan 8.240 nan 0.000 0.498 218 I N 1.624 122.234 120.570 0.067 0.000 2.389 218 I HA 0.537 4.709 4.170 0.003 0.000 0.288 218 I C 0.350 176.572 176.117 0.174 0.000 0.999 218 I CA -1.328 60.056 61.300 0.140 0.000 1.129 218 I CB 1.774 39.896 38.000 0.203 0.000 1.288 218 I HN 0.944 nan 8.210 nan 0.000 0.444 219 A N 5.884 128.732 122.820 0.047 0.000 3.004 219 A HA 0.673 4.995 4.320 0.003 0.000 0.286 219 A C 0.605 178.164 177.584 -0.043 0.000 1.632 219 A CA -0.383 51.597 52.037 -0.094 0.000 1.339 219 A CB -0.369 18.450 19.000 -0.302 0.000 1.136 219 A HN 0.776 nan 8.150 nan 0.000 0.577 220 A N 1.679 124.529 122.820 0.049 0.000 2.440 220 A HA 0.538 4.860 4.320 0.003 0.000 0.251 220 A C 0.676 178.153 177.584 -0.179 0.000 1.089 220 A CA -0.106 51.913 52.037 -0.030 0.000 0.779 220 A CB 0.131 19.052 19.000 -0.132 0.000 1.022 220 A HN 0.640 nan 8.150 nan 0.000 0.492 221 S N 1.150 116.755 115.700 -0.159 0.000 2.489 221 S HA 0.501 4.973 4.470 0.003 0.000 0.277 221 S C -0.446 174.041 174.600 -0.189 0.000 1.230 221 S CA -0.119 57.935 58.200 -0.244 0.000 1.053 221 S CB -0.068 63.061 63.200 -0.118 0.000 0.955 221 S HN 0.841 nan 8.310 nan 0.000 0.488 222 F N -0.696 119.169 119.950 -0.142 0.000 2.671 222 F HA 0.617 5.146 4.527 0.003 0.000 0.384 222 F C 0.736 176.472 175.800 -0.106 0.000 1.351 222 F CA -0.746 57.156 58.000 -0.164 0.000 1.151 222 F CB -0.308 38.530 39.000 -0.270 0.000 1.147 222 F HN 0.689 nan 8.300 nan 0.000 0.513 223 G N 1.543 110.326 108.800 -0.027 0.000 2.131 223 G HA2 -0.280 3.682 3.960 0.003 0.000 0.223 223 G HA3 -0.280 3.682 3.960 0.003 0.000 0.223 223 G C -0.516 174.386 174.900 0.003 0.000 0.990 223 G CA -0.108 45.012 45.100 0.034 0.000 0.671 223 G HN 0.933 nan 8.290 nan 0.000 0.521 224 N N -0.524 118.072 118.700 -0.173 0.000 2.511 224 N HA 0.582 5.324 4.740 0.003 0.000 0.249 224 N C -0.090 175.414 175.510 -0.009 0.000 0.971 224 N CA -0.884 52.099 53.050 -0.111 0.000 0.938 224 N CB 2.842 41.160 38.487 -0.282 0.000 1.131 224 N HN 0.173 nan 8.380 nan 0.000 0.505 225 V N 2.162 122.111 119.914 0.059 0.000 3.003 225 V HA 0.138 4.260 4.120 0.003 0.000 0.305 225 V C -0.430 175.759 176.094 0.159 0.000 1.078 225 V CA -0.103 62.284 62.300 0.145 0.000 1.083 225 V CB 0.659 32.530 31.823 0.080 0.000 1.039 225 V HN 0.759 nan 8.190 nan 0.000 0.481 226 H N 3.007 122.085 119.070 0.013 0.000 2.458 226 H HA 0.699 5.257 4.556 0.003 0.000 0.330 226 H C 0.691 176.017 175.328 -0.004 0.000 1.111 226 H CA 0.431 56.492 56.048 0.022 0.000 1.245 226 H CB 1.365 31.134 29.762 0.011 0.000 1.456 226 H HN 0.979 nan 8.280 nan 0.000 0.488 227 G N 0.759 109.598 108.800 0.066 0.000 4.045 227 G HA2 0.026 3.988 3.960 0.003 0.000 0.261 227 G HA3 0.026 3.988 3.960 0.003 0.000 0.261 227 G C -0.050 174.857 174.900 0.012 0.000 1.772 227 G CA 0.400 45.518 45.100 0.031 0.000 1.264 227 G HN 1.128 nan 8.290 nan 0.000 0.609 231 P HA -0.197 nan 4.420 nan 0.000 0.225 231 P C 1.646 178.954 177.300 0.012 0.000 0.928 231 P CA 1.791 64.895 63.100 0.007 0.000 1.055 231 P CB -0.755 30.945 31.700 -0.000 0.000 0.635 232 G N -0.237 108.569 108.800 0.010 0.000 2.743 232 G HA2 -0.263 3.699 3.960 0.003 0.000 0.222 232 G HA3 -0.263 3.699 3.960 0.003 0.000 0.222 232 G C 0.484 175.393 174.900 0.015 0.000 1.085 232 G CA 1.256 46.363 45.100 0.012 0.000 0.716 232 G HN 0.743 nan 8.290 nan 0.000 0.604 233 N N -1.375 117.335 118.700 0.016 0.000 2.553 233 N HA 0.455 5.197 4.740 0.003 0.000 0.298 233 N C -1.045 174.477 175.510 0.021 0.000 1.596 233 N CA -0.337 52.723 53.050 0.017 0.000 0.910 233 N CB 1.672 40.166 38.487 0.012 0.000 1.336 233 N HN 0.040 nan 8.380 nan 0.000 0.497 234 V N -0.318 119.612 119.914 0.028 0.000 2.950 234 V HA 0.540 4.662 4.120 0.003 0.000 0.295 234 V C -1.049 175.073 176.094 0.047 0.000 1.297 234 V CA -0.812 61.508 62.300 0.034 0.000 0.962 234 V CB 2.279 34.122 31.823 0.032 0.000 1.081 234 V HN -0.010 nan 8.190 nan 0.000 0.432 235 V N 3.763 123.709 119.914 0.054 0.000 3.049 235 V HA 0.612 4.734 4.120 0.003 0.000 0.309 235 V C -0.685 175.464 176.094 0.091 0.000 1.148 235 V CA -0.933 61.411 62.300 0.074 0.000 0.990 235 V CB 1.941 33.803 31.823 0.065 0.000 1.039 235 V HN 0.647 nan 8.190 nan 0.000 0.430 236 L N 1.484 122.788 121.223 0.136 0.000 2.476 236 L HA 0.493 4.835 4.340 0.003 0.000 0.255 236 L C 0.838 177.780 176.870 0.121 0.000 1.218 236 L CA 0.773 55.729 54.840 0.194 0.000 0.819 236 L CB 0.370 42.622 42.059 0.321 0.000 1.119 236 L HN 0.878 nan 8.230 nan 0.000 0.485 237 T N -0.544 114.079 114.554 0.115 0.000 3.418 237 T HA 0.243 4.595 4.350 0.003 0.000 0.315 237 T C -2.053 172.575 174.700 -0.120 0.000 1.447 237 T CA -0.694 61.411 62.100 0.008 0.000 1.641 237 T CB 0.794 69.670 68.868 0.013 0.000 0.904 237 T HN 0.357 nan 8.240 nan 0.000 0.640 238 P HA -0.182 nan 4.420 nan 0.000 0.219 238 P C 1.789 178.823 177.300 -0.444 0.000 1.145 238 P CA 1.646 64.531 63.100 -0.358 0.000 0.813 238 P CB -0.019 31.657 31.700 -0.040 0.000 0.771 239 T N -1.796 112.523 114.554 -0.391 0.000 3.007 239 T HA -0.103 4.249 4.350 0.003 0.000 0.270 239 T C 1.631 176.061 174.700 -0.449 0.000 1.107 239 T CA 0.827 62.600 62.100 -0.546 0.000 1.118 239 T CB -1.074 67.620 68.868 -0.290 0.000 0.889 239 T HN 0.051 nan 8.240 nan 0.000 0.506 240 I N 0.546 120.923 120.570 -0.322 0.000 2.163 240 I HA -0.190 3.982 4.170 0.003 0.000 0.243 240 I C 2.308 178.240 176.117 -0.307 0.000 1.085 240 I CA 1.095 62.256 61.300 -0.231 0.000 1.347 240 I CB -0.382 37.536 38.000 -0.135 0.000 1.044 240 I HN 0.282 nan 8.210 nan 0.000 0.408 241 L N 0.574 121.513 121.223 -0.474 0.000 2.083 241 L HA -0.228 4.114 4.340 0.003 0.000 0.209 241 L C 3.312 180.023 176.870 -0.265 0.000 1.083 241 L CA 1.611 56.109 54.840 -0.571 0.000 0.752 241 L CB -1.170 40.464 42.059 -0.708 0.000 0.899 241 L HN 0.254 nan 8.230 nan 0.000 0.433 242 R N 0.637 120.828 120.500 -0.516 0.000 2.082 242 R HA -0.217 4.125 4.340 0.003 0.000 0.234 242 R C 1.866 178.064 176.300 -0.170 0.000 1.136 242 R CA 2.210 58.043 56.100 -0.445 0.000 0.935 242 R CB -1.739 28.057 30.300 -0.839 0.000 0.842 242 R HN 0.412 nan 8.270 nan 0.000 0.430 243 D N 0.634 120.934 120.400 -0.166 0.000 2.106 243 D HA -0.135 4.507 4.640 0.003 0.000 0.191 243 D C 2.175 178.512 176.300 0.061 0.000 0.997 243 D CA 2.108 56.084 54.000 -0.040 0.000 0.834 243 D CB -0.600 40.179 40.800 -0.034 0.000 0.956 243 D HN 0.446 nan 8.370 nan 0.000 0.448 244 S N 0.859 116.590 115.700 0.052 0.000 2.387 244 S HA -0.196 4.276 4.470 0.003 0.000 0.230 244 S C 1.917 176.607 174.600 0.150 0.000 1.035 244 S CA 1.020 59.296 58.200 0.127 0.000 1.014 244 S CB -0.188 63.108 63.200 0.160 0.000 0.836 244 S HN 0.289 nan 8.310 nan 0.000 0.466 245 Q N 0.966 120.840 119.800 0.125 0.000 1.993 245 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 245 Q C 2.265 178.283 176.000 0.031 0.000 0.984 245 Q CA 1.121 56.948 55.803 0.041 0.000 0.837 245 Q CB -0.555 28.180 28.738 -0.007 0.000 0.902 245 Q HN 0.569 nan 8.270 nan 0.000 0.423 246 E N 0.248 120.478 120.200 0.050 0.000 2.070 246 E HA -0.211 4.141 4.350 0.003 0.000 0.197 246 E C 1.957 178.617 176.600 0.100 0.000 1.004 246 E CA 1.004 57.441 56.400 0.062 0.000 0.805 246 E CB -0.660 29.066 29.700 0.043 0.000 0.744 246 E HN 0.343 nan 8.360 nan 0.000 0.451 247 Y N 2.012 122.316 120.300 0.007 0.000 1.993 247 Y HA -0.289 4.263 4.550 0.004 0.000 0.267 247 Y C 2.543 178.478 175.900 0.058 0.000 1.155 247 Y CA 1.496 59.613 58.100 0.028 0.000 1.105 247 Y CB -0.760 37.719 38.460 0.032 0.000 0.960 247 Y HN -0.181 nan 8.280 nan 0.000 0.486 248 V N -0.807 119.304 119.914 0.327 0.000 2.332 248 V HA -0.333 3.789 4.120 0.003 0.000 0.248 248 V C 2.469 178.648 176.094 0.142 0.000 1.055 248 V CA 2.056 64.461 62.300 0.175 0.000 1.038 248 V CB -1.149 30.526 31.823 -0.247 0.000 0.651 248 V HN 0.384 nan 8.190 nan 0.000 0.450 249 S N -0.130 115.597 115.700 0.046 0.000 2.351 249 S HA -0.266 4.206 4.470 0.003 0.000 0.220 249 S C 2.393 177.044 174.600 0.084 0.000 1.035 249 S CA 2.304 60.526 58.200 0.037 0.000 1.031 249 S CB -0.557 62.659 63.200 0.027 0.000 0.928 249 S HN 0.752 nan 8.310 nan 0.000 0.433 250 K N 1.688 122.134 120.400 0.077 0.000 2.002 250 K HA 0.021 4.343 4.320 0.003 0.000 0.209 250 K C 1.877 178.499 176.600 0.038 0.000 1.048 250 K CA 1.843 58.153 56.287 0.039 0.000 0.930 250 K CB -0.952 31.541 32.500 -0.010 0.000 0.714 250 K HN 0.371 nan 8.250 nan 0.000 0.438 251 K N -0.667 119.777 120.400 0.073 0.000 2.360 251 K HA -0.145 4.177 4.320 0.003 0.000 0.201 251 K C 0.831 177.306 176.600 -0.208 0.000 1.046 251 K CA 1.387 57.661 56.287 -0.023 0.000 0.945 251 K CB -0.097 32.461 32.500 0.097 0.000 0.750 251 K HN 0.745 nan 8.250 nan 0.000 0.464 252 H N -1.435 117.686 119.070 0.085 0.000 3.058 252 H HA 0.075 4.633 4.556 0.003 0.000 0.266 252 H C -0.237 175.131 175.328 0.067 0.000 1.135 252 H CA -0.193 55.915 56.048 0.100 0.000 1.174 252 H CB 0.414 30.273 29.762 0.161 0.000 1.581 252 H HN 0.278 nan 8.280 nan 0.000 0.553 253 N N 1.485 120.260 118.700 0.126 0.000 2.738 253 N HA -0.166 4.576 4.740 0.003 0.000 0.249 253 N C -0.859 174.700 175.510 0.081 0.000 1.047 253 N CA -0.093 53.005 53.050 0.080 0.000 0.707 253 N CB -0.858 37.665 38.487 0.060 0.000 0.937 253 N HN 0.258 nan 8.380 nan 0.000 0.545 254 L N -0.044 121.225 121.223 0.075 0.000 2.352 254 L HA 0.631 4.973 4.340 0.003 0.000 0.269 254 L C -1.710 175.175 176.870 0.024 0.000 1.034 254 L CA -1.867 52.997 54.840 0.039 0.000 0.806 254 L CB 0.638 42.689 42.059 -0.013 0.000 1.244 254 L HN -0.052 nan 8.230 nan 0.000 0.447 255 P HA -0.063 nan 4.420 nan 0.000 0.272 255 P C -0.849 176.483 177.300 0.053 0.000 1.243 255 P CA -0.114 63.008 63.100 0.037 0.000 0.803 255 P CB 0.240 31.951 31.700 0.018 0.000 0.974 256 H N 1.530 120.589 119.070 -0.018 0.000 2.848 256 H HA 0.093 4.651 4.556 0.004 0.000 0.341 256 H C 0.199 175.510 175.328 -0.027 0.000 1.060 256 H CA 0.572 56.613 56.048 -0.013 0.000 1.444 256 H CB -0.577 29.184 29.762 -0.003 0.000 1.446 256 H HN 0.254 nan 8.280 nan 0.000 0.583 257 N N 2.692 121.118 118.700 -0.457 0.000 2.688 257 N HA -0.202 4.540 4.740 0.003 0.000 0.258 257 N C 0.204 175.589 175.510 -0.210 0.000 1.016 257 N CA 1.236 54.090 53.050 -0.327 0.000 0.747 257 N CB -1.233 37.075 38.487 -0.300 0.000 0.895 257 N HN 0.586 nan 8.380 nan 0.000 0.543 258 S N -1.031 114.544 115.700 -0.208 0.000 2.436 258 S HA 0.070 4.542 4.470 0.003 0.000 0.228 258 S C 1.054 175.482 174.600 -0.286 0.000 1.014 258 S CA 0.217 58.291 58.200 -0.209 0.000 0.950 258 S CB 0.418 63.498 63.200 -0.200 0.000 0.784 258 S HN 0.405 nan 8.310 nan 0.000 0.504 259 L N 2.621 123.619 121.223 -0.374 0.000 2.395 259 L HA 0.288 4.630 4.340 0.003 0.000 0.269 259 L C -0.026 176.497 176.870 -0.579 0.000 1.133 259 L CA -0.437 54.081 54.840 -0.536 0.000 0.812 259 L CB 0.243 41.821 42.059 -0.801 0.000 1.125 259 L HN 0.073 nan 8.230 nan 0.000 0.452 260 N N 2.517 120.878 118.700 -0.564 0.000 2.501 260 N HA 0.352 5.094 4.740 0.003 0.000 0.245 260 N C -0.787 174.439 175.510 -0.472 0.000 0.974 260 N CA -0.203 52.543 53.050 -0.507 0.000 0.941 260 N CB 0.974 39.115 38.487 -0.576 0.000 1.122 260 N HN 0.245 nan 8.380 nan 0.000 0.507 261 F N 0.529 120.376 119.950 -0.171 0.000 2.378 261 F HA 0.418 4.947 4.527 0.003 0.000 0.325 261 F C 0.802 176.544 175.800 -0.097 0.000 1.097 261 F CA -0.716 57.227 58.000 -0.096 0.000 1.079 261 F CB 1.007 39.984 39.000 -0.039 0.000 1.240 261 F HN -0.002 nan 8.300 nan 0.000 0.519 262 V N 2.940 122.972 119.914 0.196 0.000 2.531 262 V HA 0.284 4.406 4.120 0.003 0.000 0.301 262 V C -1.021 175.193 176.094 0.201 0.000 1.034 262 V CA -0.865 61.510 62.300 0.126 0.000 0.865 262 V CB 1.727 33.568 31.823 0.030 0.000 0.995 262 V HN 0.448 nan 8.190 nan 0.000 0.424 263 F N 3.911 123.964 119.950 0.170 0.000 2.410 263 F HA 0.508 5.036 4.527 0.003 0.000 0.349 263 F C 0.939 176.900 175.800 0.268 0.000 1.117 263 F CA -0.503 57.629 58.000 0.220 0.000 1.104 263 F CB 0.805 39.945 39.000 0.232 0.000 1.122 263 F HN 0.628 nan 8.300 nan 0.000 0.483 264 H N 2.753 122.062 119.070 0.399 0.000 2.923 264 H HA 0.183 4.741 4.556 0.003 0.000 0.268 264 H C 1.000 176.222 175.328 -0.176 0.000 1.148 264 H CA -0.269 55.808 56.048 0.048 0.000 1.146 264 H CB 0.804 30.562 29.762 -0.008 0.000 1.607 264 H HN 0.757 nan 8.280 nan 0.000 0.566 265 G N 1.639 110.600 108.800 0.269 0.000 2.151 265 G HA2 0.039 4.001 3.960 0.003 0.000 0.269 265 G HA3 0.039 4.001 3.960 0.003 0.000 0.269 265 G C 0.677 175.548 174.900 -0.047 0.000 1.069 265 G CA 0.124 45.295 45.100 0.118 0.000 1.080 265 G HN 0.328 nan 8.290 nan 0.000 0.405 266 G N 1.237 109.974 108.800 -0.105 0.000 2.334 266 G HA2 0.419 4.381 3.960 0.003 0.000 0.261 266 G HA3 0.419 4.381 3.960 0.003 0.000 0.261 266 G C 0.617 175.503 174.900 -0.024 0.000 1.257 266 G CA 0.491 45.555 45.100 -0.059 0.000 0.935 266 G HN 1.399 nan 8.290 nan 0.000 0.480 267 S N 0.351 116.034 115.700 -0.028 0.000 4.138 267 S HA -0.150 4.322 4.470 0.003 0.000 0.407 267 S C 1.423 176.006 174.600 -0.027 0.000 0.919 267 S CA 0.197 58.385 58.200 -0.020 0.000 1.144 267 S CB -1.322 61.872 63.200 -0.010 0.000 0.811 267 S HN 1.717 nan 8.310 nan 0.000 0.533 268 G N 0.648 109.413 108.800 -0.057 0.000 3.318 268 G HA2 0.163 4.125 3.960 0.003 0.000 0.212 268 G HA3 0.163 4.125 3.960 0.003 0.000 0.212 268 G C 0.568 175.429 174.900 -0.064 0.000 1.227 268 G CA 0.379 45.422 45.100 -0.095 0.000 1.438 268 G HN 0.602 nan 8.290 nan 0.000 0.525 269 S N -0.289 115.395 115.700 -0.026 0.000 2.685 269 S HA 0.136 4.608 4.470 0.003 0.000 0.240 269 S C 1.158 175.761 174.600 0.005 0.000 0.967 269 S CA -0.250 57.943 58.200 -0.011 0.000 1.009 269 S CB 0.011 63.208 63.200 -0.004 0.000 0.776 269 S HN 0.443 nan 8.310 nan 0.000 0.467 270 T N 2.541 117.099 114.554 0.007 0.000 2.901 270 T HA 0.510 4.862 4.350 0.003 0.000 0.301 270 T C 0.826 175.550 174.700 0.041 0.000 1.012 270 T CA -0.145 61.985 62.100 0.050 0.000 1.135 270 T CB 0.432 69.364 68.868 0.107 0.000 0.936 270 T HN 0.433 nan 8.240 nan 0.000 0.539 271 A N 4.193 127.045 122.820 0.054 0.000 2.264 271 A HA 0.087 4.409 4.320 0.003 0.000 0.291 271 A C 1.222 178.833 177.584 0.046 0.000 1.253 271 A CA 0.057 52.120 52.037 0.044 0.000 0.865 271 A CB -0.121 18.906 19.000 0.045 0.000 1.129 271 A HN 0.797 nan 8.150 nan 0.000 0.513 272 Q N -0.251 119.571 119.800 0.037 0.000 2.292 272 Q HA 0.008 4.350 4.340 0.003 0.000 0.235 272 Q C 0.539 176.564 176.000 0.042 0.000 0.910 272 Q CA 0.367 56.190 55.803 0.034 0.000 0.952 272 Q CB -0.230 28.521 28.738 0.022 0.000 1.089 272 Q HN 0.708 nan 8.270 nan 0.000 0.431 273 E N -0.542 119.702 120.200 0.073 0.000 2.285 273 E HA -0.075 4.277 4.350 0.003 0.000 0.194 273 E C 1.545 178.200 176.600 0.093 0.000 0.997 273 E CA 0.346 56.793 56.400 0.079 0.000 0.845 273 E CB -0.010 29.761 29.700 0.119 0.000 0.782 273 E HN 0.419 nan 8.360 nan 0.000 0.491 274 I N 1.348 121.994 120.570 0.127 0.000 2.248 274 I HA -0.364 3.808 4.170 0.003 0.000 0.248 274 I C 2.447 178.593 176.117 0.047 0.000 1.107 274 I CA 1.316 62.699 61.300 0.138 0.000 1.373 274 I CB -0.383 37.642 38.000 0.041 0.000 1.055 274 I HN 0.105 nan 8.210 nan 0.000 0.418 275 K N 1.196 121.598 120.400 0.004 0.000 2.009 275 K HA -0.241 4.081 4.320 0.003 0.000 0.210 275 K C 1.666 178.181 176.600 -0.142 0.000 1.049 275 K CA 2.293 58.554 56.287 -0.044 0.000 0.929 275 K CB -0.111 32.371 32.500 -0.030 0.000 0.714 275 K HN 0.231 nan 8.250 nan 0.000 0.440 276 D N 0.382 120.683 120.400 -0.165 0.000 2.097 276 D HA -0.118 4.524 4.640 0.003 0.000 0.195 276 D C 2.039 177.970 176.300 -0.615 0.000 0.989 276 D CA 1.486 55.251 54.000 -0.392 0.000 0.827 276 D CB -0.480 40.261 40.800 -0.098 0.000 0.966 276 D HN 0.182 nan 8.370 nan 0.000 0.456 277 S N 0.176 115.742 115.700 -0.223 0.000 2.374 277 S HA -0.135 4.337 4.470 0.003 0.000 0.227 277 S C 2.298 176.819 174.600 -0.130 0.000 1.037 277 S CA 0.854 58.956 58.200 -0.162 0.000 1.024 277 S CB -0.414 62.773 63.200 -0.022 0.000 0.861 277 S HN 0.110 nan 8.310 nan 0.000 0.456 278 V N 2.214 122.060 119.914 -0.113 0.000 2.548 278 V HA -0.115 4.007 4.120 0.003 0.000 0.249 278 V C 2.368 178.361 176.094 -0.170 0.000 1.055 278 V CA 1.745 63.992 62.300 -0.088 0.000 1.065 278 V CB -0.935 30.862 31.823 -0.042 0.000 0.681 278 V HN 0.539 nan 8.190 nan 0.000 0.462 279 S N -0.403 115.096 115.700 -0.336 0.000 2.402 279 S HA -0.165 4.307 4.470 0.003 0.000 0.229 279 S C 1.747 176.193 174.600 -0.258 0.000 1.021 279 S CA 1.298 59.290 58.200 -0.347 0.000 0.974 279 S CB -0.465 62.437 63.200 -0.498 0.000 0.800 279 S HN 0.650 nan 8.310 nan 0.000 0.484 280 Y N 1.364 121.634 120.300 -0.049 0.000 2.523 280 Y HA 0.443 4.995 4.550 0.003 0.000 0.279 280 Y C 2.003 177.918 175.900 0.025 0.000 1.139 280 Y CA -0.412 57.660 58.100 -0.047 0.000 1.296 280 Y CB -0.414 37.986 38.460 -0.100 0.000 1.045 280 Y HN 0.405 nan 8.280 nan 0.000 0.538 281 G N -1.352 107.519 108.800 0.117 0.000 2.559 281 G HA2 -0.169 3.793 3.960 0.003 0.000 0.202 281 G HA3 -0.169 3.793 3.960 0.003 0.000 0.202 281 G C -0.493 174.454 174.900 0.078 0.000 0.992 281 G CA -0.355 44.800 45.100 0.092 0.000 0.764 281 G HN -0.012 nan 8.290 nan 0.000 0.525 282 V N 2.908 122.883 119.914 0.102 0.000 2.425 282 V HA 0.266 4.387 4.120 0.003 0.000 0.276 282 V C 1.821 177.918 176.094 0.005 0.000 1.017 282 V CA 1.053 63.417 62.300 0.106 0.000 1.062 282 V CB 1.115 33.037 31.823 0.165 0.000 0.997 282 V HN 0.877 nan 8.190 nan 0.000 0.476 283 V N 2.216 122.079 119.914 -0.085 0.000 3.661 283 V HA 0.398 4.520 4.120 0.003 0.000 0.271 283 V C 0.567 176.614 176.094 -0.079 0.000 1.315 283 V CA 0.267 62.469 62.300 -0.163 0.000 1.072 283 V CB -0.123 31.442 31.823 -0.431 0.000 0.830 283 V HN 0.675 nan 8.190 nan 0.000 0.443 284 K N 0.864 121.245 120.400 -0.031 0.000 2.443 284 K HA 0.669 4.991 4.320 0.003 0.000 0.252 284 K C -1.508 175.152 176.600 0.099 0.000 0.933 284 K CA -0.749 55.550 56.287 0.020 0.000 0.792 284 K CB 2.256 34.743 32.500 -0.021 0.000 1.185 284 K HN 0.284 nan 8.250 nan 0.000 0.425 285 M N 4.346 123.972 119.600 0.045 0.000 2.106 285 M HA 0.336 4.818 4.480 0.003 0.000 0.288 285 M C -1.512 174.767 176.300 -0.036 0.000 0.941 285 M CA -0.719 54.599 55.300 0.030 0.000 0.934 285 M CB 1.240 33.797 32.600 -0.072 0.000 1.551 285 M HN 0.592 nan 8.290 nan 0.000 0.437 286 N N 3.980 122.674 118.700 -0.011 0.000 2.492 286 N HA 0.483 5.225 4.740 0.003 0.000 0.260 286 N C -1.301 174.157 175.510 -0.087 0.000 1.215 286 N CA 0.317 53.325 53.050 -0.070 0.000 0.923 286 N CB 0.601 38.995 38.487 -0.154 0.000 1.092 286 N HN 0.497 nan 8.380 nan 0.000 0.448 287 I N 0.460 120.987 120.570 -0.071 0.000 2.686 287 I HA 0.325 4.497 4.170 0.003 0.000 0.295 287 I C 0.501 176.606 176.117 -0.021 0.000 1.114 287 I CA -0.307 60.960 61.300 -0.054 0.000 1.038 287 I CB 2.282 40.245 38.000 -0.061 0.000 1.238 287 I HN 0.487 nan 8.210 nan 0.000 0.420 288 D N 0.786 121.187 120.400 0.001 0.000 2.430 288 D HA -0.091 4.551 4.640 0.003 0.000 0.101 288 D C 1.592 177.919 176.300 0.045 0.000 1.480 288 D CA 1.245 55.259 54.000 0.024 0.000 1.375 288 D CB -0.169 40.645 40.800 0.024 0.000 2.356 288 D HN 0.518 nan 8.370 nan 0.000 0.215 289 T N -0.601 113.979 114.554 0.043 0.000 2.897 289 T HA -0.108 4.244 4.350 0.003 0.000 0.271 289 T C 1.255 176.026 174.700 0.119 0.000 1.084 289 T CA 1.615 63.757 62.100 0.070 0.000 1.123 289 T CB -0.195 68.700 68.868 0.045 0.000 0.865 289 T HN 0.048 nan 8.240 nan 0.000 0.496 290 D N 1.866 122.326 120.400 0.100 0.000 2.120 290 D HA -0.040 4.602 4.640 0.003 0.000 0.202 290 D C 2.604 179.004 176.300 0.167 0.000 0.972 290 D CA 2.008 56.094 54.000 0.142 0.000 0.837 290 D CB -0.560 40.291 40.800 0.086 0.000 0.989 290 D HN 0.652 nan 8.370 nan 0.000 0.469 291 T N -0.806 113.812 114.554 0.106 0.000 2.962 291 T HA -0.105 4.247 4.350 0.003 0.000 0.270 291 T C 1.844 176.601 174.700 0.096 0.000 1.088 291 T CA 0.824 62.977 62.100 0.088 0.000 1.127 291 T CB -0.162 68.743 68.868 0.061 0.000 0.883 291 T HN 0.168 nan 8.240 nan 0.000 0.493 292 Q N -0.540 119.334 119.800 0.124 0.000 2.083 292 Q HA -0.025 4.317 4.340 0.003 0.000 0.198 292 Q C 2.043 178.164 176.000 0.201 0.000 0.969 292 Q CA 1.142 57.026 55.803 0.134 0.000 0.838 292 Q CB -0.206 28.606 28.738 0.123 0.000 0.900 292 Q HN 0.759 nan 8.270 nan 0.000 0.436 293 W N 1.044 122.409 121.300 0.108 0.000 2.381 293 W HA -0.135 4.527 4.660 0.003 0.000 0.301 293 W C 1.967 178.587 176.519 0.168 0.000 1.205 293 W CA 1.379 58.819 57.345 0.159 0.000 1.285 293 W CB -0.087 29.443 29.460 0.116 0.000 1.133 293 W HN 0.130 nan 8.180 nan 0.000 0.521 294 A N 1.232 123.991 122.820 -0.102 0.000 1.873 294 A HA -0.263 4.059 4.320 0.003 0.000 0.218 294 A C 1.927 179.383 177.584 -0.214 0.000 1.193 294 A CA 3.022 54.946 52.037 -0.188 0.000 0.629 294 A CB -1.428 17.568 19.000 -0.007 0.000 0.826 294 A HN 0.342 nan 8.150 nan 0.000 0.447 295 T N -1.060 113.447 114.554 -0.078 0.000 2.635 295 T HA -0.235 4.117 4.350 0.003 0.000 0.267 295 T C 1.628 176.298 174.700 -0.050 0.000 1.040 295 T CA 1.410 63.495 62.100 -0.025 0.000 1.156 295 T CB -0.478 68.424 68.868 0.057 0.000 0.863 295 T HN 0.739 nan 8.240 nan 0.000 0.430 296 W N 2.115 123.272 121.300 -0.238 0.000 2.363 296 W HA -0.138 4.524 4.660 0.003 0.000 0.296 296 W C 2.086 178.365 176.519 -0.400 0.000 1.212 296 W CA 1.437 58.621 57.345 -0.268 0.000 1.260 296 W CB -0.214 29.089 29.460 -0.262 0.000 1.131 296 W HN 0.402 nan 8.180 nan 0.000 0.530 297 E N 0.130 119.758 120.200 -0.953 0.000 2.110 297 E HA -0.152 4.199 4.350 0.003 0.000 0.193 297 E C 2.403 178.676 176.600 -0.545 0.000 0.988 297 E CA 1.638 57.472 56.400 -0.943 0.000 0.804 297 E CB -0.679 28.511 29.700 -0.850 0.000 0.745 297 E HN 0.318 nan 8.360 nan 0.000 0.458 298 G N 0.390 108.972 108.800 -0.363 0.000 2.421 298 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 298 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 298 G C 1.611 176.420 174.900 -0.152 0.000 1.171 298 G CA 0.998 45.989 45.100 -0.183 0.000 0.775 298 G HN 0.237 nan 8.290 nan 0.000 0.543 299 V N 0.563 120.342 119.914 -0.224 0.000 2.626 299 V HA -0.058 4.064 4.120 0.003 0.000 0.252 299 V C 2.561 178.443 176.094 -0.354 0.000 1.067 299 V CA 1.332 63.547 62.300 -0.142 0.000 1.081 299 V CB -0.246 31.550 31.823 -0.046 0.000 0.686 299 V HN 0.324 nan 8.190 nan 0.000 0.468 300 L N 0.740 121.494 121.223 -0.783 0.000 2.007 300 L HA -0.024 4.318 4.340 0.003 0.000 0.205 300 L C 2.238 178.982 176.870 -0.211 0.000 1.073 300 L CA 1.873 56.292 54.840 -0.701 0.000 0.744 300 L CB -0.928 40.556 42.059 -0.958 0.000 0.898 300 L HN 0.215 nan 8.230 nan 0.000 0.435 301 N N -0.961 117.629 118.700 -0.183 0.000 2.094 301 N HA -0.291 4.451 4.740 0.003 0.000 0.191 301 N C 1.871 177.385 175.510 0.006 0.000 1.023 301 N CA 1.873 54.888 53.050 -0.057 0.000 0.857 301 N CB -0.667 37.792 38.487 -0.046 0.000 1.013 301 N HN 0.554 nan 8.380 nan 0.000 0.426 302 Y N 0.388 120.653 120.300 -0.059 0.000 2.181 302 Y HA -0.268 4.284 4.550 0.004 0.000 0.288 302 Y C 2.440 178.351 175.900 0.018 0.000 1.146 302 Y CA 1.451 59.554 58.100 0.004 0.000 1.164 302 Y CB -0.715 37.775 38.460 0.050 0.000 0.982 302 Y HN 0.134 nan 8.280 nan 0.000 0.515 303 Y N 1.099 121.304 120.300 -0.159 0.000 2.163 303 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 303 Y C 2.197 177.983 175.900 -0.191 0.000 1.136 303 Y CA 2.150 60.128 58.100 -0.203 0.000 1.147 303 Y CB -0.417 37.970 38.460 -0.122 0.000 0.987 303 Y HN 0.013 nan 8.280 nan 0.000 0.509 304 K N -0.285 120.032 120.400 -0.139 0.000 2.360 304 K HA -0.046 4.276 4.320 0.003 0.000 0.201 304 K C 1.828 178.305 176.600 -0.205 0.000 1.046 304 K CA 0.809 57.003 56.287 -0.155 0.000 0.945 304 K CB -0.134 32.355 32.500 -0.019 0.000 0.750 304 K HN 0.418 nan 8.250 nan 0.000 0.464 305 A N 0.459 123.141 122.820 -0.230 0.000 2.252 305 A HA 0.089 4.411 4.320 0.003 0.000 0.213 305 A C 0.735 178.159 177.584 -0.267 0.000 1.188 305 A CA 0.130 52.051 52.037 -0.195 0.000 0.863 305 A CB 0.323 19.252 19.000 -0.119 0.000 0.893 305 A HN 0.129 nan 8.150 nan 0.000 0.495 306 N N 0.717 119.165 118.700 -0.420 0.000 2.598 306 N HA 0.191 4.933 4.740 0.003 0.000 0.309 306 N C -1.192 174.051 175.510 -0.445 0.000 1.645 306 N CA 0.077 52.877 53.050 -0.417 0.000 0.936 306 N CB 0.447 38.636 38.487 -0.496 0.000 1.323 306 N HN 0.494 nan 8.380 nan 0.000 0.497 307 E N 0.309 120.260 120.200 -0.415 0.000 4.459 307 E HA -0.132 4.220 4.350 0.003 0.000 0.192 307 E C -0.579 175.682 176.600 -0.565 0.000 1.233 307 E CA -0.069 56.103 56.400 -0.380 0.000 1.053 307 E CB -0.892 28.624 29.700 -0.306 0.000 1.053 307 E HN 0.463 nan 8.360 nan 0.000 0.399 308 A N 1.724 124.236 122.820 -0.515 0.000 2.648 308 A HA 0.425 4.747 4.320 0.003 0.000 0.269 308 A C 0.892 178.391 177.584 -0.141 0.000 1.392 308 A CA 0.842 52.544 52.037 -0.558 0.000 1.019 308 A CB -0.611 18.225 19.000 -0.274 0.000 1.009 308 A HN 0.958 nan 8.150 nan 0.000 0.565 309 Y N -1.851 118.381 120.300 -0.114 0.000 2.425 309 Y HA 0.589 5.141 4.550 0.003 0.000 0.261 309 Y C 0.081 176.009 175.900 0.046 0.000 1.084 309 Y CA 0.078 58.176 58.100 -0.004 0.000 1.248 309 Y CB 0.352 38.789 38.460 -0.038 0.000 1.270 309 Y HN 0.803 nan 8.280 nan 0.000 0.524 310 L N 0.219 121.475 121.223 0.054 0.000 5.404 310 L HA 0.291 4.633 4.340 0.003 0.000 0.231 310 L C -1.524 175.367 176.870 0.035 0.000 1.091 310 L CA -0.678 54.213 54.840 0.084 0.000 0.780 310 L CB 0.313 42.399 42.059 0.044 0.000 1.425 310 L HN 0.507 nan 8.230 nan 0.000 0.232 311 Q N 1.614 121.454 119.800 0.067 0.000 2.333 311 Q HA 0.955 5.297 4.340 0.003 0.000 0.266 311 Q C -0.448 175.574 176.000 0.037 0.000 1.053 311 Q CA -0.671 55.160 55.803 0.048 0.000 0.890 311 Q CB 2.373 31.169 28.738 0.097 0.000 1.337 311 Q HN 0.983 nan 8.270 nan 0.000 0.474 312 G N -0.312 108.516 108.800 0.048 0.000 2.667 312 G HA2 0.082 4.044 3.960 0.003 0.000 0.294 312 G HA3 0.082 4.044 3.960 0.003 0.000 0.294 312 G C -0.456 174.488 174.900 0.072 0.000 1.467 312 G CA -0.451 44.665 45.100 0.026 0.000 0.852 312 G HN 0.620 nan 8.290 nan 0.000 0.521 313 Q N -0.453 119.368 119.800 0.036 0.000 2.077 313 Q HA -0.029 4.313 4.340 0.003 0.000 0.206 313 Q C 1.326 177.446 176.000 0.201 0.000 0.989 313 Q CA 1.432 57.318 55.803 0.139 0.000 0.853 313 Q CB -0.095 28.682 28.738 0.065 0.000 0.907 313 Q HN 0.480 nan 8.270 nan 0.000 0.418 314 L N -0.305 120.986 121.223 0.112 0.000 3.202 314 L HA 0.390 4.732 4.340 0.003 0.000 0.278 314 L C 0.342 177.248 176.870 0.060 0.000 1.268 314 L CA -0.474 54.421 54.840 0.092 0.000 1.034 314 L CB 0.982 43.082 42.059 0.069 0.000 1.407 314 L HN 0.047 nan 8.230 nan 0.000 0.581 315 G N 0.062 108.895 108.800 0.054 0.000 2.389 315 G HA2 0.446 4.408 3.960 0.003 0.000 0.317 315 G HA3 0.446 4.408 3.960 0.003 0.000 0.317 315 G C -0.971 173.931 174.900 0.003 0.000 1.137 315 G CA -0.225 44.888 45.100 0.022 0.000 0.870 315 G HN 0.160 nan 8.290 nan 0.000 0.496 316 N N 1.119 119.808 118.700 -0.020 0.000 3.049 316 N HA 0.176 4.918 4.740 0.003 0.000 0.244 316 N C -2.299 173.179 175.510 -0.053 0.000 1.203 316 N CA -1.043 51.975 53.050 -0.053 0.000 0.945 316 N CB 2.706 41.172 38.487 -0.035 0.000 1.616 316 N HN 0.188 nan 8.380 nan 0.000 0.505 317 P HA -0.112 nan 4.420 nan 0.000 0.217 317 P C 0.404 177.680 177.300 -0.040 0.000 1.150 317 P CA 1.417 64.479 63.100 -0.062 0.000 0.832 317 P CB 0.050 31.700 31.700 -0.083 0.000 0.787 318 K N 0.101 120.480 120.400 -0.036 0.000 2.862 318 K HA 0.469 4.791 4.320 0.003 0.000 0.229 318 K C 0.085 176.681 176.600 -0.008 0.000 1.107 318 K CA -0.227 56.049 56.287 -0.017 0.000 1.222 318 K CB -0.421 32.074 32.500 -0.009 0.000 1.067 318 K HN 0.064 nan 8.250 nan 0.000 0.464 319 G N 1.363 110.157 108.800 -0.010 0.000 2.220 319 G HA2 -0.114 3.848 3.960 0.003 0.000 0.232 319 G HA3 -0.114 3.848 3.960 0.003 0.000 0.232 319 G C -0.323 174.577 174.900 -0.001 0.000 1.680 319 G CA -0.509 44.590 45.100 -0.001 0.000 0.922 319 G HN 0.234 nan 8.290 nan 0.000 0.723 320 E N 1.391 121.592 120.200 0.001 0.000 2.005 320 E HA -0.047 4.305 4.350 0.003 0.000 0.191 320 E C 1.335 177.942 176.600 0.011 0.000 0.987 320 E CA 1.444 57.846 56.400 0.003 0.000 0.814 320 E CB 0.037 29.739 29.700 0.003 0.000 0.772 320 E HN 0.537 nan 8.360 nan 0.000 0.453 321 D N -0.682 119.726 120.400 0.014 0.000 1.962 321 D HA -0.131 4.511 4.640 0.003 0.000 0.273 321 D C 1.546 177.862 176.300 0.027 0.000 1.105 321 D CA 0.450 54.462 54.000 0.019 0.000 0.975 321 D CB 0.028 40.838 40.800 0.016 0.000 1.186 321 D HN 0.117 nan 8.370 nan 0.000 0.468 322 Q N -0.823 118.993 119.800 0.028 0.000 2.191 322 Q HA -0.209 4.133 4.340 0.003 0.000 0.219 322 Q C -1.287 174.738 176.000 0.041 0.000 1.044 322 Q CA 1.740 57.564 55.803 0.034 0.000 0.933 322 Q CB -1.863 26.892 28.738 0.028 0.000 1.049 322 Q HN 0.374 nan 8.270 nan 0.000 0.424 323 P HA -0.071 nan 4.420 nan 0.000 0.254 323 P C -0.827 176.505 177.300 0.054 0.000 1.186 323 P CA 0.308 63.433 63.100 0.041 0.000 0.868 323 P CB -0.137 31.580 31.700 0.028 0.000 0.856 324 N N 2.484 121.229 118.700 0.076 0.000 2.717 324 N HA 0.462 5.203 4.740 0.003 0.000 0.314 324 N C -0.610 174.985 175.510 0.143 0.000 1.324 324 N CA -0.683 52.432 53.050 0.109 0.000 0.902 324 N CB 0.936 39.500 38.487 0.128 0.000 1.126 324 N HN 0.025 nan 8.380 nan 0.000 0.579 325 K N -1.071 119.445 120.400 0.192 0.000 2.378 325 K HA 0.369 4.691 4.320 0.003 0.000 0.252 325 K C -0.642 175.891 176.600 -0.112 0.000 0.931 325 K CA -0.670 55.767 56.287 0.250 0.000 0.794 325 K CB 2.220 34.913 32.500 0.322 0.000 1.181 325 K HN 0.601 nan 8.250 nan 0.000 0.425 326 K N 0.613 120.978 120.400 -0.059 0.000 2.402 326 K HA 0.106 4.428 4.320 0.003 0.000 0.203 326 K C 0.676 177.127 176.600 -0.249 0.000 1.077 326 K CA -0.068 56.007 56.287 -0.354 0.000 1.051 326 K CB 0.230 32.580 32.500 -0.250 0.000 0.907 326 K HN 0.375 nan 8.250 nan 0.000 0.554 327 Y N 0.930 121.182 120.300 -0.079 0.000 2.384 327 Y HA -0.215 4.337 4.550 0.003 0.000 0.289 327 Y C 1.854 177.964 175.900 0.351 0.000 1.152 327 Y CA 0.909 59.104 58.100 0.158 0.000 1.258 327 Y CB -0.754 37.787 38.460 0.136 0.000 0.979 327 Y HN 0.281 nan 8.280 nan 0.000 0.549 328 Y N -0.962 119.605 120.300 0.445 0.000 2.471 328 Y HA 0.237 4.789 4.550 0.003 0.000 0.286 328 Y C 0.063 176.263 175.900 0.501 0.000 1.188 328 Y CA -1.248 57.136 58.100 0.474 0.000 1.286 328 Y CB -0.751 37.899 38.460 0.316 0.000 1.072 328 Y HN -0.094 nan 8.280 nan 0.000 0.517 329 D N 3.116 123.680 120.400 0.273 0.000 2.412 329 D HA 0.028 4.670 4.640 0.003 0.000 0.257 329 D C -1.726 174.601 176.300 0.045 0.000 1.217 329 D CA -2.179 51.908 54.000 0.145 0.000 0.897 329 D CB 1.394 42.172 40.800 -0.036 0.000 1.132 329 D HN 0.075 nan 8.370 nan 0.000 0.493 330 P HA -0.165 nan 4.420 nan 0.000 0.218 330 P C 0.919 177.715 177.300 -0.839 0.000 1.146 330 P CA 1.273 63.855 63.100 -0.863 0.000 0.820 330 P CB 0.204 31.640 31.700 -0.440 0.000 0.778 331 R N -1.195 119.063 120.500 -0.403 0.000 2.148 331 R HA -0.040 4.302 4.340 0.003 0.000 0.223 331 R C 2.004 178.126 176.300 -0.296 0.000 1.088 331 R CA 0.858 56.777 56.100 -0.301 0.000 0.985 331 R CB -1.047 29.148 30.300 -0.174 0.000 0.880 331 R HN 0.134 nan 8.270 nan 0.000 0.451 332 V N 0.765 120.510 119.914 -0.281 0.000 2.255 332 V HA -0.208 3.914 4.120 0.003 0.000 0.243 332 V C 2.203 178.043 176.094 -0.424 0.000 1.038 332 V CA 1.748 63.886 62.300 -0.269 0.000 1.008 332 V CB -0.795 30.949 31.823 -0.131 0.000 0.645 332 V HN 0.522 nan 8.190 nan 0.000 0.449 333 W N 0.360 121.393 121.300 -0.444 0.000 2.388 333 W HA -0.035 4.627 4.660 0.003 0.000 0.294 333 W C 1.966 178.353 176.519 -0.221 0.000 1.212 333 W CA 0.687 57.754 57.345 -0.465 0.000 1.271 333 W CB -1.462 27.917 29.460 -0.136 0.000 1.126 333 W HN 0.210 nan 8.180 nan 0.000 0.535 334 L N 0.756 121.754 121.223 -0.375 0.000 2.083 334 L HA -0.162 4.180 4.340 0.003 0.000 0.209 334 L C 3.157 179.940 176.870 -0.145 0.000 1.083 334 L CA 1.306 55.992 54.840 -0.256 0.000 0.752 334 L CB -0.848 40.958 42.059 -0.423 0.000 0.899 334 L HN -0.112 nan 8.230 nan 0.000 0.433 335 R N 0.372 120.762 120.500 -0.183 0.000 2.081 335 R HA -0.125 4.217 4.340 0.003 0.000 0.235 335 R C 2.255 178.498 176.300 -0.094 0.000 1.131 335 R CA 1.581 57.608 56.100 -0.122 0.000 0.960 335 R CB -0.634 29.587 30.300 -0.131 0.000 0.856 335 R HN 0.366 nan 8.270 nan 0.000 0.436 336 A N -0.121 122.621 122.820 -0.131 0.000 1.873 336 A HA -0.136 4.185 4.320 0.003 0.000 0.218 336 A C 2.380 179.935 177.584 -0.048 0.000 1.193 336 A CA 2.094 54.078 52.037 -0.089 0.000 0.629 336 A CB -1.284 17.642 19.000 -0.125 0.000 0.826 336 A HN 0.471 nan 8.150 nan 0.000 0.447 337 G N -1.474 107.308 108.800 -0.029 0.000 2.422 337 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 337 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 337 G C 1.624 176.515 174.900 -0.015 0.000 1.146 337 G CA 0.987 46.075 45.100 -0.020 0.000 0.769 337 G HN 0.620 nan 8.290 nan 0.000 0.547 338 Q N -0.074 119.717 119.800 -0.015 0.000 2.050 338 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 338 Q C 2.972 178.971 176.000 -0.002 0.000 0.980 338 Q CA 1.991 57.791 55.803 -0.005 0.000 0.840 338 Q CB -0.211 28.520 28.738 -0.012 0.000 0.898 338 Q HN 0.670 nan 8.270 nan 0.000 0.424 339 T N -2.658 111.888 114.554 -0.013 0.000 2.985 339 T HA -0.027 4.325 4.350 0.003 0.000 0.266 339 T C 1.909 176.605 174.700 -0.007 0.000 1.076 339 T CA 1.085 63.182 62.100 -0.006 0.000 1.135 339 T CB -0.069 68.793 68.868 -0.009 0.000 0.890 339 T HN 0.060 nan 8.240 nan 0.000 0.480 340 S N 0.863 116.550 115.700 -0.022 0.000 2.368 340 S HA 0.007 4.479 4.470 0.003 0.000 0.224 340 S C 2.073 176.664 174.600 -0.016 0.000 1.029 340 S CA 1.156 59.336 58.200 -0.034 0.000 0.988 340 S CB -0.545 62.605 63.200 -0.084 0.000 0.838 340 S HN 0.559 nan 8.310 nan 0.000 0.462 341 M N 0.487 120.081 119.600 -0.009 0.000 2.279 341 M HA -0.019 4.463 4.480 0.003 0.000 0.264 341 M C 1.577 177.901 176.300 0.038 0.000 1.062 341 M CA 1.432 56.742 55.300 0.017 0.000 1.099 341 M CB -0.230 32.385 32.600 0.024 0.000 1.394 341 M HN 0.405 nan 8.290 nan 0.000 0.426 342 I N -0.042 120.546 120.570 0.031 0.000 2.500 342 I HA -0.160 4.012 4.170 0.003 0.000 0.252 342 I C 2.585 178.727 176.117 0.042 0.000 1.142 342 I CA 0.775 62.099 61.300 0.039 0.000 1.451 342 I CB -0.572 37.441 38.000 0.022 0.000 1.093 342 I HN 0.331 nan 8.210 nan 0.000 0.430 343 A N 0.988 123.827 122.820 0.032 0.000 1.858 343 A HA -0.223 4.099 4.320 0.003 0.000 0.216 343 A C 2.457 180.075 177.584 0.057 0.000 1.190 343 A CA 1.442 53.501 52.037 0.036 0.000 0.617 343 A CB -0.527 18.489 19.000 0.027 0.000 0.827 343 A HN 0.199 nan 8.150 nan 0.000 0.443 344 R N -0.502 120.034 120.500 0.061 0.000 2.080 344 R HA -0.126 4.216 4.340 0.003 0.000 0.236 344 R C 2.025 178.383 176.300 0.096 0.000 1.137 344 R CA 1.874 58.021 56.100 0.078 0.000 0.943 344 R CB -1.239 29.109 30.300 0.081 0.000 0.846 344 R HN 0.486 nan 8.270 nan 0.000 0.431 345 L N 1.901 123.191 121.223 0.112 0.000 2.353 345 L HA -0.094 4.248 4.340 0.003 0.000 0.220 345 L C 1.801 178.856 176.870 0.309 0.000 1.133 345 L CA 1.633 56.574 54.840 0.169 0.000 0.798 345 L CB -0.356 41.817 42.059 0.190 0.000 0.922 345 L HN 0.213 nan 8.230 nan 0.000 0.445 346 E N -0.400 119.928 120.200 0.213 0.000 2.028 346 E HA -0.227 4.125 4.350 0.003 0.000 0.191 346 E C 2.050 178.772 176.600 0.203 0.000 0.988 346 E CA 1.379 57.894 56.400 0.193 0.000 0.799 346 E CB -0.071 29.670 29.700 0.068 0.000 0.755 346 E HN 0.520 nan 8.360 nan 0.000 0.447 347 K N 0.619 121.096 120.400 0.128 0.000 2.074 347 K HA -0.198 4.124 4.320 0.003 0.000 0.209 347 K C 2.182 178.840 176.600 0.097 0.000 1.048 347 K CA 1.227 57.571 56.287 0.096 0.000 0.926 347 K CB -0.234 32.307 32.500 0.069 0.000 0.713 347 K HN 0.065 nan 8.250 nan 0.000 0.444 348 A N 1.041 123.915 122.820 0.091 0.000 1.908 348 A HA -0.162 4.160 4.320 0.003 0.000 0.218 348 A C 1.986 179.572 177.584 0.003 0.000 1.181 348 A CA 1.368 53.409 52.037 0.007 0.000 0.627 348 A CB -0.744 18.218 19.000 -0.063 0.000 0.818 348 A HN 0.215 nan 8.150 nan 0.000 0.445 349 F N 0.236 120.190 119.950 0.007 0.000 2.146 349 F HA -0.195 4.334 4.527 0.003 0.000 0.298 349 F C 2.801 178.605 175.800 0.007 0.000 1.096 349 F CA 1.817 59.822 58.000 0.007 0.000 1.275 349 F CB -0.389 38.605 39.000 -0.010 0.000 1.008 349 F HN 0.300 nan 8.300 nan 0.000 0.480 350 Q N 0.349 120.275 119.800 0.211 0.000 2.014 350 Q HA -0.256 4.086 4.340 0.003 0.000 0.207 350 Q C 2.072 178.124 176.000 0.087 0.000 0.993 350 Q CA 2.175 58.048 55.803 0.116 0.000 0.850 350 Q CB -0.552 28.236 28.738 0.083 0.000 0.916 350 Q HN 0.533 nan 8.270 nan 0.000 0.417 351 E N 0.909 121.149 120.200 0.066 0.000 2.005 351 E HA -0.202 4.150 4.350 0.003 0.000 0.198 351 E C 2.187 178.820 176.600 0.055 0.000 1.010 351 E CA 1.279 57.706 56.400 0.044 0.000 0.825 351 E CB -0.368 29.343 29.700 0.017 0.000 0.769 351 E HN 0.270 nan 8.360 nan 0.000 0.456 352 L N 0.999 122.249 121.223 0.045 0.000 2.129 352 L HA -0.170 4.172 4.340 0.003 0.000 0.212 352 L C 0.851 177.815 176.870 0.157 0.000 1.087 352 L CA 0.739 55.620 54.840 0.069 0.000 0.757 352 L CB -0.727 41.346 42.059 0.023 0.000 0.896 352 L HN 0.108 nan 8.230 nan 0.000 0.434 353 N N 1.221 120.020 118.700 0.166 0.000 2.411 353 N HA 0.281 5.023 4.740 0.003 0.000 0.259 353 N C 0.342 175.945 175.510 0.156 0.000 1.103 353 N CA -0.208 52.959 53.050 0.194 0.000 0.954 353 N CB 0.911 39.448 38.487 0.083 0.000 1.085 353 N HN 0.140 nan 8.380 nan 0.000 0.485 354 A N 4.109 127.059 122.820 0.217 0.000 2.188 354 A HA -0.179 4.143 4.320 0.003 0.000 0.321 354 A C 0.667 178.306 177.584 0.092 0.000 0.965 354 A CA 0.371 52.498 52.037 0.149 0.000 1.361 354 A CB -1.094 18.017 19.000 0.184 0.000 0.707 354 A HN 0.687 nan 8.150 nan 0.000 0.338 355 I N 1.777 122.389 120.570 0.070 0.000 2.828 355 I HA 0.191 4.363 4.170 0.003 0.000 0.292 355 I C 0.997 177.141 176.117 0.044 0.000 1.206 355 I CA 1.265 62.595 61.300 0.050 0.000 1.420 355 I CB -0.196 37.827 38.000 0.040 0.000 1.368 355 I HN 0.770 nan 8.210 nan 0.000 0.556 356 D N 0.000 120.423 120.400 0.038 0.000 6.856 356 D HA 0.000 4.642 4.640 0.003 0.000 0.175 356 D CA 0.000 54.020 54.000 0.033 0.000 0.868 356 D CB 0.000 40.820 40.800 0.033 0.000 0.688 356 D HN 0.000 nan 8.370 nan 0.000 0.683