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 2ok7_1_C DATA FIRST_RESID 4 DATA SEQUENCE NNFINLYTVK NPLKCKIVDK INLVRPNSPN EVYHLEINHN GLFKYLEGHT DATA SEQUENCE CGIIPYYNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXQRCARLY DATA SEQUENCE SISSSNNMEN LSVAIKIHKY EQXXXXXXXT NYGYCSGFIK NLKINDDIYL DATA SEQUENCE TGAHGYFNLP NDAIQKNTNF IFIATGTGIS PYISFLKKLF AYDKNNLYNR DATA SEQUENCE NSNYTGYITI YYGVYNEDSI LYLNELEYFQ KMYPNNINIH YVFSYKQNSD DATA SEQUENCE ATSFYVQDEI YKRKTEFLNL FNNYKCELYI CGHKSIRYKV MDILKSXXXX DATA SEQUENCE XEKKKKRVHV EVY 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 174.972 175.510 -0.897 0.000 1.280 4 N CA 0.000 52.685 53.050 -0.608 0.000 0.885 4 N CB 0.000 38.244 38.487 -0.405 0.000 1.341 5 N N 0.111 118.431 118.700 -0.632 0.000 2.092 5 N HA -0.056 4.685 4.740 0.003 0.000 0.189 5 N C 0.357 175.701 175.510 -0.276 0.000 1.040 5 N CA 1.985 54.839 53.050 -0.328 0.000 0.845 5 N CB -0.727 37.694 38.487 -0.109 0.000 1.017 5 N HN 0.731 nan 8.380 nan 0.000 0.426 6 F N -0.502 119.429 119.950 -0.032 0.000 2.748 6 F HA -0.225 4.303 4.527 0.002 0.000 0.370 6 F C 0.338 175.986 175.800 -0.252 0.000 0.620 6 F CA 0.183 58.108 58.000 -0.125 0.000 1.233 6 F CB -2.231 36.715 39.000 -0.091 0.000 1.708 6 F HN 0.149 nan 8.300 nan 0.000 0.298 7 I N -0.864 119.633 120.570 -0.121 0.000 2.575 7 I HA 0.365 4.537 4.170 0.003 0.000 0.285 7 I C 1.009 176.997 176.117 -0.215 0.000 1.085 7 I CA 0.152 61.297 61.300 -0.258 0.000 1.403 7 I CB 0.670 38.509 38.000 -0.267 0.000 1.409 7 I HN 0.273 nan 8.210 nan 0.000 0.557 8 N N 2.775 121.294 118.700 -0.301 0.000 2.721 8 N HA -0.193 4.548 4.740 0.003 0.000 0.249 8 N C 0.552 175.949 175.510 -0.188 0.000 1.072 8 N CA 0.530 53.455 53.050 -0.209 0.000 0.710 8 N CB -0.979 37.450 38.487 -0.097 0.000 0.993 8 N HN 0.668 nan 8.380 nan 0.000 0.547 9 L N -1.324 119.734 121.223 -0.274 0.000 2.217 9 L HA -0.031 4.310 4.340 0.003 0.000 0.211 9 L C 0.185 176.701 176.870 -0.590 0.000 1.107 9 L CA 1.122 55.706 54.840 -0.427 0.000 0.783 9 L CB -0.102 41.627 42.059 -0.549 0.000 0.919 9 L HN 0.245 nan 8.230 nan 0.000 0.442 10 Y N -0.714 119.520 120.300 -0.109 0.000 2.409 10 Y HA 0.417 4.969 4.550 0.003 0.000 0.343 10 Y C 0.534 176.433 175.900 -0.001 0.000 0.973 10 Y CA -1.088 56.994 58.100 -0.030 0.000 1.064 10 Y CB 1.697 40.170 38.460 0.022 0.000 1.207 10 Y HN -0.152 nan 8.280 nan 0.000 0.452 11 T N -2.794 111.856 114.554 0.160 0.000 2.807 11 T HA 0.356 4.708 4.350 0.003 0.000 0.277 11 T C 0.935 175.684 174.700 0.082 0.000 1.006 11 T CA -0.301 61.867 62.100 0.114 0.000 1.006 11 T CB 0.814 69.725 68.868 0.071 0.000 1.274 11 T HN 0.486 nan 8.240 nan 0.000 0.569 12 V N -0.666 119.279 119.914 0.052 0.000 2.759 12 V HA 0.004 4.126 4.120 0.003 0.000 0.256 12 V C 2.196 178.300 176.094 0.016 0.000 1.080 12 V CA 1.077 63.377 62.300 -0.001 0.000 1.101 12 V CB -1.304 30.534 31.823 0.024 0.000 0.698 12 V HN 0.825 nan 8.190 nan 0.000 0.477 13 K N 1.465 121.896 120.400 0.053 0.000 2.007 13 K HA -0.051 4.270 4.320 0.003 0.000 0.206 13 K C 1.033 177.685 176.600 0.087 0.000 1.047 13 K CA 1.689 58.021 56.287 0.074 0.000 0.937 13 K CB -0.187 32.350 32.500 0.061 0.000 0.718 13 K HN 0.563 nan 8.250 nan 0.000 0.438 14 N N 1.229 119.982 118.700 0.088 0.000 2.851 14 N HA 0.161 4.903 4.740 0.003 0.000 0.248 14 N C -2.849 172.775 175.510 0.190 0.000 1.221 14 N CA -2.090 51.039 53.050 0.131 0.000 0.847 14 N CB 1.062 39.623 38.487 0.123 0.000 1.150 14 N HN -0.126 nan 8.380 nan 0.000 0.507 15 P HA 0.240 nan 4.420 nan 0.000 0.280 15 P C -1.081 176.264 177.300 0.076 0.000 1.272 15 P CA -0.768 62.378 63.100 0.077 0.000 0.819 15 P CB 1.352 32.962 31.700 -0.151 0.000 1.122 16 L N 0.834 121.953 121.223 -0.173 0.000 2.264 16 L HA 0.382 4.724 4.340 0.003 0.000 0.289 16 L C 0.391 177.116 176.870 -0.241 0.000 1.044 16 L CA -0.457 54.174 54.840 -0.349 0.000 0.807 16 L CB 0.301 41.822 42.059 -0.895 0.000 1.192 16 L HN 0.243 nan 8.230 nan 0.000 0.425 17 K N 5.048 125.315 120.400 -0.223 0.000 2.338 17 K HA 0.336 4.658 4.320 0.003 0.000 0.290 17 K C -1.156 175.238 176.600 -0.344 0.000 1.069 17 K CA -0.287 55.699 56.287 -0.501 0.000 0.941 17 K CB 0.038 32.373 32.500 -0.274 0.000 1.023 17 K HN 0.752 nan 8.250 nan 0.000 0.477 18 C N 3.149 122.214 119.300 -0.392 0.000 2.822 18 C HA 0.578 5.040 4.460 0.003 0.000 0.341 18 C C -0.733 174.128 174.990 -0.215 0.000 1.301 18 C CA -1.022 57.856 59.018 -0.233 0.000 1.706 18 C CB 1.675 29.296 27.740 -0.199 0.000 2.178 18 C HN 0.741 nan 8.230 nan 0.000 0.481 19 K N 0.908 121.218 120.400 -0.150 0.000 2.422 19 K HA 0.524 4.845 4.320 0.003 0.000 0.251 19 K C -1.214 175.313 176.600 -0.122 0.000 0.933 19 K CA -0.525 55.684 56.287 -0.129 0.000 0.798 19 K CB 1.606 34.045 32.500 -0.102 0.000 1.238 19 K HN 0.428 nan 8.250 nan 0.000 0.428 20 I N 3.619 124.113 120.570 -0.127 0.000 2.436 20 I HA -0.040 4.131 4.170 0.003 0.000 0.289 20 I C 1.370 177.426 176.117 -0.101 0.000 1.083 20 I CA 0.369 61.590 61.300 -0.132 0.000 1.372 20 I CB 0.809 38.711 38.000 -0.163 0.000 1.408 20 I HN 0.500 nan 8.210 nan 0.000 0.516 21 V N 5.262 125.124 119.914 -0.085 0.000 2.500 21 V HA 0.036 4.158 4.120 0.003 0.000 0.243 21 V C 0.670 176.735 176.094 -0.047 0.000 1.039 21 V CA 1.377 63.642 62.300 -0.058 0.000 1.053 21 V CB -0.124 31.674 31.823 -0.042 0.000 0.695 21 V HN 0.748 nan 8.190 nan 0.000 0.463 22 D N -1.007 119.366 120.400 -0.045 0.000 2.602 22 D HA 0.366 5.008 4.640 0.003 0.000 0.236 22 D C -1.155 175.124 176.300 -0.034 0.000 1.209 22 D CA -0.500 53.488 54.000 -0.020 0.000 0.831 22 D CB 2.430 43.253 40.800 0.038 0.000 1.478 22 D HN 0.051 nan 8.370 nan 0.000 0.438 23 K N 3.222 123.608 120.400 -0.023 0.000 2.656 23 K HA 0.353 4.674 4.320 0.003 0.000 0.241 23 K C -1.291 175.352 176.600 0.071 0.000 0.967 23 K CA -0.583 55.688 56.287 -0.028 0.000 0.946 23 K CB 0.669 33.069 32.500 -0.166 0.000 1.164 23 K HN 0.289 nan 8.250 nan 0.000 0.459 24 I N 2.842 123.512 120.570 0.166 0.000 2.377 24 I HA 0.187 4.359 4.170 0.003 0.000 0.293 24 I C 0.089 176.304 176.117 0.164 0.000 0.987 24 I CA -0.958 60.425 61.300 0.138 0.000 1.185 24 I CB 1.264 39.310 38.000 0.077 0.000 1.341 24 I HN 0.614 nan 8.210 nan 0.000 0.455 25 N N 5.880 124.632 118.700 0.087 0.000 2.431 25 N HA 0.115 4.857 4.740 0.003 0.000 0.265 25 N C 0.686 176.107 175.510 -0.147 0.000 1.184 25 N CA 0.210 53.191 53.050 -0.116 0.000 0.943 25 N CB 0.785 39.202 38.487 -0.117 0.000 1.080 25 N HN 0.594 nan 8.380 nan 0.000 0.477 26 L N 2.863 123.963 121.223 -0.205 0.000 2.179 26 L HA 0.004 4.346 4.340 0.003 0.000 0.208 26 L C 0.896 177.661 176.870 -0.175 0.000 1.096 26 L CA 0.423 55.132 54.840 -0.219 0.000 0.779 26 L CB -0.122 41.770 42.059 -0.278 0.000 0.922 26 L HN 0.490 nan 8.230 nan 0.000 0.443 27 V N -1.850 117.963 119.914 -0.168 0.000 3.295 27 V HA 0.388 4.509 4.120 0.003 0.000 0.308 27 V C -0.057 175.971 176.094 -0.110 0.000 1.068 27 V CA -0.931 61.295 62.300 -0.124 0.000 1.062 27 V CB 1.220 32.970 31.823 -0.122 0.000 1.162 27 V HN 0.110 nan 8.190 nan 0.000 0.456 28 R N 1.213 121.659 120.500 -0.090 0.000 2.778 28 R HA 0.581 4.923 4.340 0.003 0.000 0.277 28 R C -1.903 174.349 176.300 -0.080 0.000 0.977 28 R CA -2.066 53.986 56.100 -0.080 0.000 0.950 28 R CB 1.338 31.596 30.300 -0.071 0.000 1.165 28 R HN 0.487 nan 8.270 nan 0.000 0.474 29 P HA -0.269 nan 4.420 nan 0.000 0.221 29 P C -0.259 176.995 177.300 -0.077 0.000 1.153 29 P CA 1.678 64.737 63.100 -0.069 0.000 0.858 29 P CB 0.121 31.787 31.700 -0.057 0.000 0.783 30 N N -1.303 117.347 118.700 -0.083 0.000 2.461 30 N HA 0.007 4.749 4.740 0.003 0.000 0.188 30 N C 0.382 175.837 175.510 -0.091 0.000 1.134 30 N CA -0.104 52.889 53.050 -0.094 0.000 0.878 30 N CB -0.026 38.394 38.487 -0.111 0.000 0.972 30 N HN 0.053 nan 8.380 nan 0.000 0.456 31 S N 1.035 116.682 115.700 -0.089 0.000 2.499 31 S HA 0.220 4.691 4.470 0.003 0.000 0.279 31 S C -1.396 173.119 174.600 -0.143 0.000 1.219 31 S CA -1.738 56.406 58.200 -0.094 0.000 1.062 31 S CB 0.858 64.011 63.200 -0.078 0.000 0.978 31 S HN 0.080 nan 8.310 nan 0.000 0.489 32 P HA 0.012 nan 4.420 nan 0.000 0.229 32 P C -0.276 176.926 177.300 -0.164 0.000 1.160 32 P CA 0.425 63.389 63.100 -0.227 0.000 0.777 32 P CB -0.016 31.459 31.700 -0.375 0.000 0.814 33 N N 1.191 119.802 118.700 -0.149 0.000 2.483 33 N HA 0.108 4.850 4.740 0.003 0.000 0.269 33 N C -0.021 175.412 175.510 -0.128 0.000 1.209 33 N CA 0.072 53.051 53.050 -0.118 0.000 0.969 33 N CB 1.012 39.445 38.487 -0.090 0.000 1.173 33 N HN 0.155 nan 8.380 nan 0.000 0.475 34 E N 0.810 120.930 120.200 -0.134 0.000 2.182 34 E HA 0.393 4.744 4.350 0.003 0.000 0.258 34 E C -1.715 174.733 176.600 -0.254 0.000 0.879 34 E CA -0.557 55.723 56.400 -0.201 0.000 0.754 34 E CB 0.840 30.476 29.700 -0.107 0.000 1.162 34 E HN 0.171 nan 8.360 nan 0.000 0.419 35 V N 5.298 124.989 119.914 -0.372 0.000 2.531 35 V HA 0.381 4.503 4.120 0.003 0.000 0.301 35 V C -1.166 174.653 176.094 -0.459 0.000 1.034 35 V CA -0.731 61.396 62.300 -0.289 0.000 0.865 35 V CB 1.199 32.934 31.823 -0.146 0.000 0.995 35 V HN 0.603 nan 8.190 nan 0.000 0.424 36 Y N 2.344 122.601 120.300 -0.071 0.000 2.377 36 Y HA 0.550 5.102 4.550 0.003 0.000 0.339 36 Y C 0.149 176.016 175.900 -0.055 0.000 1.011 36 Y CA -0.569 57.486 58.100 -0.076 0.000 1.093 36 Y CB 1.555 39.946 38.460 -0.115 0.000 1.201 36 Y HN 0.773 nan 8.280 nan 0.000 0.455 37 H N 3.413 122.501 119.070 0.031 0.000 2.517 37 H HA 0.552 5.110 4.556 0.003 0.000 0.317 37 H C -1.519 173.809 175.328 -0.001 0.000 1.080 37 H CA -0.451 55.594 56.048 -0.004 0.000 1.301 37 H CB 0.560 30.296 29.762 -0.043 0.000 1.425 37 H HN 0.610 nan 8.280 nan 0.000 0.471 38 L N 4.910 125.892 121.223 -0.401 0.000 2.296 38 L HA 0.314 4.655 4.340 0.003 0.000 0.286 38 L C 0.042 176.640 176.870 -0.454 0.000 1.023 38 L CA -0.577 54.057 54.840 -0.342 0.000 0.812 38 L CB 1.632 43.517 42.059 -0.289 0.000 1.223 38 L HN 0.690 nan 8.230 nan 0.000 0.421 39 E N 4.243 124.297 120.200 -0.243 0.000 2.146 39 E HA 0.466 4.818 4.350 0.003 0.000 0.282 39 E C -1.130 175.402 176.600 -0.113 0.000 0.989 39 E CA -0.459 55.862 56.400 -0.132 0.000 0.799 39 E CB 1.128 30.838 29.700 0.017 0.000 1.088 39 E HN 0.475 nan 8.360 nan 0.000 0.397 40 I N 4.361 124.869 120.570 -0.104 0.000 2.418 40 I HA 0.174 4.346 4.170 0.003 0.000 0.287 40 I C -0.350 175.755 176.117 -0.020 0.000 1.008 40 I CA -0.927 60.314 61.300 -0.099 0.000 1.104 40 I CB 1.564 39.465 38.000 -0.165 0.000 1.264 40 I HN 0.427 nan 8.210 nan 0.000 0.438 41 N N 4.831 123.496 118.700 -0.058 0.000 2.422 41 N HA 0.135 4.877 4.740 0.003 0.000 0.264 41 N C 0.160 175.628 175.510 -0.071 0.000 1.063 41 N CA -0.183 52.812 53.050 -0.091 0.000 0.959 41 N CB 0.439 38.865 38.487 -0.101 0.000 1.087 41 N HN 0.562 nan 8.380 nan 0.000 0.483 42 H N 1.331 120.363 119.070 -0.063 0.000 2.581 42 H HA 0.447 5.004 4.556 0.002 0.000 0.275 42 H C -0.106 175.213 175.328 -0.016 0.000 1.126 42 H CA -0.623 55.390 56.048 -0.058 0.000 1.097 42 H CB -0.242 29.508 29.762 -0.019 0.000 1.626 42 H HN 0.454 nan 8.280 nan 0.000 0.565 43 N N 0.898 119.487 118.700 -0.185 0.000 2.714 43 N HA -0.195 4.547 4.740 0.003 0.000 0.250 43 N C 1.183 176.633 175.510 -0.101 0.000 1.117 43 N CA 1.261 54.238 53.050 -0.122 0.000 0.719 43 N CB -1.311 37.153 38.487 -0.038 0.000 1.081 43 N HN 0.963 nan 8.380 nan 0.000 0.557 44 G N -0.727 107.923 108.800 -0.249 0.000 2.153 44 G HA2 -0.315 3.646 3.960 0.003 0.000 0.252 44 G HA3 -0.315 3.646 3.960 0.003 0.000 0.252 44 G C 0.773 175.800 174.900 0.211 0.000 0.994 44 G CA 0.662 45.745 45.100 -0.027 0.000 0.698 44 G HN 0.471 nan 8.290 nan 0.000 0.521 45 L N -1.521 119.915 121.223 0.355 0.000 2.590 45 L HA 0.443 4.785 4.340 0.003 0.000 0.227 45 L C 1.063 178.132 176.870 0.332 0.000 1.099 45 L CA -0.395 54.614 54.840 0.281 0.000 0.872 45 L CB 0.257 42.450 42.059 0.223 0.000 1.088 45 L HN 0.213 nan 8.230 nan 0.000 0.479 46 F N 2.686 122.764 119.950 0.215 0.000 2.444 46 F HA 0.230 4.758 4.527 0.003 0.000 0.360 46 F C 0.541 176.329 175.800 -0.021 0.000 1.106 46 F CA -0.334 57.645 58.000 -0.035 0.000 1.170 46 F CB 0.361 39.106 39.000 -0.424 0.000 1.113 46 F HN -0.215 nan 8.300 nan 0.000 0.521 47 K N 7.277 127.464 120.400 -0.354 0.000 2.183 47 K HA 0.303 4.625 4.320 0.003 0.000 0.274 47 K C -1.269 175.119 176.600 -0.353 0.000 1.009 47 K CA -0.456 55.497 56.287 -0.557 0.000 0.888 47 K CB 1.750 33.743 32.500 -0.844 0.000 1.078 47 K HN 0.725 nan 8.250 nan 0.000 0.459 48 Y N -0.394 119.721 120.300 -0.309 0.000 2.656 48 Y HA 0.536 5.087 4.550 0.003 0.000 0.334 48 Y C -1.366 174.754 175.900 0.366 0.000 1.179 48 Y CA -1.343 56.884 58.100 0.212 0.000 1.050 48 Y CB 0.849 39.478 38.460 0.282 0.000 1.308 48 Y HN 0.300 nan 8.280 nan 0.000 0.456 49 L N 1.745 123.334 121.223 0.610 0.000 2.358 49 L HA 0.524 4.865 4.340 0.003 0.000 0.268 49 L C -0.377 176.625 176.870 0.219 0.000 1.032 49 L CA -1.260 53.693 54.840 0.188 0.000 0.805 49 L CB 1.356 43.397 42.059 -0.031 0.000 1.253 49 L HN 0.628 nan 8.230 nan 0.000 0.452 50 E N 0.748 121.042 120.200 0.155 0.000 2.415 50 E HA 0.320 4.672 4.350 0.003 0.000 0.263 50 E C 0.784 177.511 176.600 0.213 0.000 0.995 50 E CA 1.270 57.794 56.400 0.206 0.000 0.915 50 E CB 0.461 30.286 29.700 0.208 0.000 0.951 50 E HN 0.748 nan 8.360 nan 0.000 0.449 51 G N 2.538 111.383 108.800 0.075 0.000 2.259 51 G HA2 -0.273 3.688 3.960 0.003 0.000 0.217 51 G HA3 -0.273 3.688 3.960 0.003 0.000 0.217 51 G C 0.006 175.015 174.900 0.183 0.000 1.001 51 G CA -0.104 45.038 45.100 0.069 0.000 0.627 51 G HN 0.693 nan 8.290 nan 0.000 0.501 52 H N 2.039 121.223 119.070 0.190 0.000 2.771 52 H HA 0.442 5.000 4.556 0.003 0.000 0.364 52 H C 1.165 176.543 175.328 0.083 0.000 1.133 52 H CA 0.727 56.871 56.048 0.160 0.000 1.423 52 H CB 0.753 30.642 29.762 0.212 0.000 1.425 52 H HN 0.406 nan 8.280 nan 0.000 0.606 53 T N 0.023 114.717 114.554 0.233 0.000 2.934 53 T HA 0.488 4.839 4.350 0.003 0.000 0.283 53 T C 0.168 174.981 174.700 0.189 0.000 1.005 53 T CA -1.039 61.132 62.100 0.119 0.000 1.041 53 T CB 0.767 69.661 68.868 0.043 0.000 1.042 53 T HN 0.749 nan 8.240 nan 0.000 0.505 54 C N -0.405 118.968 119.300 0.122 0.000 2.667 54 C HA 0.993 5.454 4.460 0.003 0.000 0.323 54 C C 0.565 175.641 174.990 0.143 0.000 1.214 54 C CA -0.762 58.366 59.018 0.184 0.000 1.721 54 C CB 0.684 28.311 27.740 -0.188 0.000 2.275 54 C HN 1.253 nan 8.230 nan 0.000 0.491 55 G N 1.471 110.382 108.800 0.186 0.000 2.422 55 G HA2 0.625 4.587 3.960 0.003 0.000 0.317 55 G HA3 0.625 4.587 3.960 0.003 0.000 0.317 55 G C -0.784 174.166 174.900 0.082 0.000 1.210 55 G CA -0.564 44.582 45.100 0.076 0.000 0.930 55 G HN 0.872 nan 8.290 nan 0.000 0.468 56 I N 2.576 123.227 120.570 0.136 0.000 2.342 56 I HA 0.250 4.422 4.170 0.003 0.000 0.291 56 I C -0.034 176.122 176.117 0.065 0.000 1.010 56 I CA -0.437 60.925 61.300 0.103 0.000 1.308 56 I CB 1.587 39.669 38.000 0.137 0.000 1.400 56 I HN 0.254 nan 8.210 nan 0.000 0.488 57 I N 8.489 129.057 120.570 -0.003 0.000 2.291 57 I HA 0.260 4.432 4.170 0.003 0.000 0.290 57 I C -2.221 173.739 176.117 -0.261 0.000 1.050 57 I CA -1.903 59.360 61.300 -0.062 0.000 1.245 57 I CB 0.444 38.392 38.000 -0.087 0.000 1.405 57 I HN 0.233 nan 8.210 nan 0.000 0.478 58 P HA 0.023 nan 4.420 nan 0.000 0.267 58 P C -0.722 176.036 177.300 -0.904 0.000 1.205 58 P CA 0.233 62.563 63.100 -1.283 0.000 0.765 58 P CB 0.041 31.074 31.700 -1.111 0.000 0.828 59 Y N -0.755 118.905 120.300 -1.068 0.000 4.177 59 Y HA -0.284 4.268 4.550 0.003 0.000 0.227 59 Y C 0.342 176.129 175.900 -0.189 0.000 1.154 59 Y CA 0.062 57.914 58.100 -0.413 0.000 1.887 59 Y CB -3.034 35.287 38.460 -0.233 0.000 1.594 59 Y HN 0.357 nan 8.280 nan 0.000 0.668 60 Y N 2.215 122.385 120.300 -0.218 0.000 2.425 60 Y HA 0.311 4.862 4.550 0.002 0.000 0.331 60 Y C 1.113 176.847 175.900 -0.278 0.000 1.157 60 Y CA 0.193 58.133 58.100 -0.267 0.000 1.372 60 Y CB 0.278 38.476 38.460 -0.436 0.000 1.253 60 Y HN 0.410 nan 8.280 nan 0.000 0.536 98 R N -0.131 120.426 120.500 0.095 0.000 2.242 98 R HA 0.597 4.939 4.340 0.003 0.000 0.334 98 R C -0.155 176.200 176.300 0.091 0.000 1.071 98 R CA 0.286 56.466 56.100 0.133 0.000 0.922 98 R CB -0.884 29.511 30.300 0.159 0.000 1.023 98 R HN 1.173 nan 8.270 nan 0.000 0.458 99 C N 3.269 122.643 119.300 0.122 0.000 2.492 99 C HA 0.685 5.146 4.460 0.003 0.000 0.284 99 C C 0.797 175.856 174.990 0.115 0.000 1.082 99 C CA -1.013 58.068 59.018 0.105 0.000 1.555 99 C CB -0.067 27.737 27.740 0.106 0.000 1.798 99 C HN 1.042 nan 8.230 nan 0.000 0.413 100 A N 3.974 126.819 122.820 0.042 0.000 2.340 100 A HA 0.786 5.108 4.320 0.003 0.000 0.268 100 A C 0.019 177.588 177.584 -0.026 0.000 1.100 100 A CA -0.175 51.871 52.037 0.014 0.000 0.803 100 A CB 0.581 19.572 19.000 -0.016 0.000 1.043 100 A HN 0.767 nan 8.150 nan 0.000 0.488 101 R N 1.510 121.996 120.500 -0.024 0.000 2.589 101 R HA 0.502 4.844 4.340 0.003 0.000 0.293 101 R C -1.034 175.036 176.300 -0.383 0.000 0.963 101 R CA -0.630 55.355 56.100 -0.193 0.000 0.905 101 R CB 1.044 31.248 30.300 -0.159 0.000 1.144 101 R HN 0.688 nan 8.270 nan 0.000 0.459 102 L N 2.981 123.872 121.223 -0.552 0.000 2.350 102 L HA 0.416 4.757 4.340 0.003 0.000 0.275 102 L C -0.655 175.707 176.870 -0.846 0.000 1.099 102 L CA -0.324 54.208 54.840 -0.514 0.000 0.808 102 L CB 0.303 42.122 42.059 -0.400 0.000 1.149 102 L HN 0.444 nan 8.230 nan 0.000 0.442 103 Y N 0.126 120.331 120.300 -0.159 0.000 2.433 103 Y HA 0.255 4.807 4.550 0.002 0.000 0.337 103 Y C 0.050 175.863 175.900 -0.145 0.000 1.026 103 Y CA -0.809 57.195 58.100 -0.161 0.000 1.037 103 Y CB 2.160 40.544 38.460 -0.126 0.000 1.245 103 Y HN 0.440 nan 8.280 nan 0.000 0.443 104 S N 3.724 119.419 115.700 -0.008 0.000 2.528 104 S HA 0.417 4.889 4.470 0.003 0.000 0.277 104 S C -0.090 174.466 174.600 -0.074 0.000 1.297 104 S CA -0.590 57.580 58.200 -0.051 0.000 1.052 104 S CB 0.144 63.292 63.200 -0.086 0.000 0.917 104 S HN 0.414 nan 8.310 nan 0.000 0.492 105 I N 3.008 123.506 120.570 -0.119 0.000 2.471 105 I HA 0.060 4.232 4.170 0.003 0.000 0.286 105 I C 1.100 177.107 176.117 -0.182 0.000 1.079 105 I CA -0.035 61.140 61.300 -0.208 0.000 1.398 105 I CB 0.854 38.615 38.000 -0.398 0.000 1.403 105 I HN 0.735 nan 8.210 nan 0.000 0.530 106 S N 2.690 118.287 115.700 -0.172 0.000 2.574 106 S HA 0.234 4.706 4.470 0.003 0.000 0.242 106 S C 0.276 174.768 174.600 -0.180 0.000 0.982 106 S CA -0.543 57.517 58.200 -0.233 0.000 0.977 106 S CB -0.209 62.820 63.200 -0.284 0.000 0.814 106 S HN 0.660 nan 8.310 nan 0.000 0.464 107 S N 1.038 116.701 115.700 -0.062 0.000 2.638 107 S HA 0.802 5.274 4.470 0.003 0.000 0.302 107 S C -0.129 174.582 174.600 0.184 0.000 1.096 107 S CA -0.579 57.656 58.200 0.058 0.000 0.953 107 S CB 1.465 64.735 63.200 0.116 0.000 1.107 107 S HN 0.484 nan 8.310 nan 0.000 0.503 108 S N 0.966 116.773 115.700 0.178 0.000 2.652 108 S HA 0.357 4.829 4.470 0.003 0.000 0.270 108 S C 0.672 175.355 174.600 0.138 0.000 1.243 108 S CA -0.644 57.655 58.200 0.164 0.000 0.999 108 S CB 0.213 63.477 63.200 0.107 0.000 0.973 108 S HN 0.686 nan 8.310 nan 0.000 0.544 109 N N 2.577 121.237 118.700 -0.068 0.000 2.091 109 N HA -0.197 4.545 4.740 0.003 0.000 0.193 109 N C 1.667 177.126 175.510 -0.085 0.000 1.021 109 N CA 1.912 54.795 53.050 -0.278 0.000 0.862 109 N CB -0.624 37.725 38.487 -0.228 0.000 1.018 109 N HN 0.841 nan 8.380 nan 0.000 0.429 110 N N 0.092 118.793 118.700 0.001 0.000 2.396 110 N HA -0.099 4.642 4.740 0.003 0.000 0.180 110 N C 0.192 175.738 175.510 0.059 0.000 1.028 110 N CA 0.288 53.355 53.050 0.028 0.000 0.893 110 N CB -0.144 38.367 38.487 0.041 0.000 0.967 110 N HN 0.273 nan 8.380 nan 0.000 0.440 111 M N 1.151 120.810 119.600 0.099 0.000 2.248 111 M HA 0.036 4.517 4.480 0.003 0.000 0.337 111 M C 1.662 178.031 176.300 0.115 0.000 1.121 111 M CA 0.068 55.436 55.300 0.114 0.000 1.155 111 M CB 1.289 33.981 32.600 0.152 0.000 1.514 111 M HN 0.107 nan 8.290 nan 0.000 0.452 112 E N 1.757 121.997 120.200 0.066 0.000 2.047 112 E HA -0.121 4.231 4.350 0.003 0.000 0.191 112 E C -0.072 176.519 176.600 -0.015 0.000 0.987 112 E CA 0.922 57.327 56.400 0.008 0.000 0.799 112 E CB 0.401 30.088 29.700 -0.022 0.000 0.752 112 E HN 0.590 nan 8.360 nan 0.000 0.449 113 N N 0.874 119.603 118.700 0.049 0.000 2.456 113 N HA 0.224 4.965 4.740 0.003 0.000 0.296 113 N C -0.437 175.201 175.510 0.213 0.000 1.102 113 N CA -0.411 52.689 53.050 0.084 0.000 0.924 113 N CB 1.559 40.065 38.487 0.031 0.000 1.186 113 N HN 0.049 nan 8.380 nan 0.000 0.492 114 L N -0.749 120.628 121.223 0.257 0.000 2.399 114 L HA 0.757 5.098 4.340 0.003 0.000 0.265 114 L C 0.453 177.278 176.870 -0.074 0.000 1.089 114 L CA -0.477 54.394 54.840 0.052 0.000 0.802 114 L CB 1.017 42.934 42.059 -0.237 0.000 1.180 114 L HN 0.556 nan 8.230 nan 0.000 0.454 115 S N 0.714 116.337 115.700 -0.128 0.000 2.634 115 S HA 0.945 5.417 4.470 0.003 0.000 0.296 115 S C -0.795 173.671 174.600 -0.224 0.000 1.104 115 S CA -0.699 57.378 58.200 -0.205 0.000 0.920 115 S CB 1.898 65.037 63.200 -0.102 0.000 1.111 115 S HN 0.789 nan 8.310 nan 0.000 0.493 116 V N 0.177 119.932 119.914 -0.265 0.000 2.969 116 V HA 0.787 4.909 4.120 0.003 0.000 0.304 116 V C -0.977 175.064 176.094 -0.089 0.000 1.192 116 V CA -0.330 61.873 62.300 -0.161 0.000 0.962 116 V CB 2.171 33.864 31.823 -0.216 0.000 1.045 116 V HN 1.430 nan 8.190 nan 0.000 0.428 117 A N 5.720 128.571 122.820 0.050 0.000 2.304 117 A HA 0.915 5.237 4.320 0.003 0.000 0.314 117 A C -1.009 176.608 177.584 0.054 0.000 1.187 117 A CA -0.372 51.722 52.037 0.096 0.000 0.810 117 A CB 0.663 19.806 19.000 0.238 0.000 1.183 117 A HN 0.704 nan 8.150 nan 0.000 0.487 118 I N 2.394 122.960 120.570 -0.007 0.000 2.410 118 I HA 0.286 4.457 4.170 0.003 0.000 0.286 118 I C 0.159 176.306 176.117 0.051 0.000 1.009 118 I CA -0.511 60.787 61.300 -0.004 0.000 1.111 118 I CB 1.924 39.786 38.000 -0.230 0.000 1.262 118 I HN 0.682 nan 8.210 nan 0.000 0.443 119 K N 5.831 126.288 120.400 0.095 0.000 2.368 119 K HA 0.338 4.660 4.320 0.003 0.000 0.282 119 K C -0.716 175.877 176.600 -0.011 0.000 1.035 119 K CA -0.435 55.843 56.287 -0.016 0.000 0.973 119 K CB 0.685 33.134 32.500 -0.086 0.000 0.957 119 K HN 0.405 nan 8.250 nan 0.000 0.474 120 I N 5.636 126.195 120.570 -0.019 0.000 2.301 120 I HA 0.069 4.240 4.170 0.003 0.000 0.292 120 I C 0.091 176.245 176.117 0.061 0.000 1.046 120 I CA -0.136 61.231 61.300 0.112 0.000 1.282 120 I CB 0.598 38.708 38.000 0.183 0.000 1.409 120 I HN 0.521 nan 8.210 nan 0.000 0.484 121 H N 6.921 126.126 119.070 0.224 0.000 2.580 121 H HA 0.446 5.004 4.556 0.003 0.000 0.322 121 H C -0.311 175.161 175.328 0.240 0.000 1.082 121 H CA -0.371 55.806 56.048 0.215 0.000 1.383 121 H CB 1.031 30.925 29.762 0.219 0.000 1.450 121 H HN 0.452 nan 8.280 nan 0.000 0.505 122 K N 2.465 123.009 120.400 0.241 0.000 2.395 122 K HA 0.489 4.811 4.320 0.003 0.000 0.245 122 K C -1.222 175.489 176.600 0.184 0.000 1.017 122 K CA -0.839 55.471 56.287 0.038 0.000 0.852 122 K CB 2.444 34.848 32.500 -0.159 0.000 1.311 122 K HN 0.554 nan 8.250 nan 0.000 0.452 123 Y N -2.171 118.091 120.300 -0.062 0.000 2.638 123 Y HA 0.424 4.975 4.550 0.003 0.000 0.335 123 Y C 0.612 176.474 175.900 -0.063 0.000 1.155 123 Y CA -1.216 56.864 58.100 -0.033 0.000 1.046 123 Y CB 1.167 39.629 38.460 0.004 0.000 1.303 123 Y HN 0.555 nan 8.280 nan 0.000 0.460 124 E N 0.964 121.214 120.200 0.083 0.000 2.002 124 E HA 0.063 4.415 4.350 0.003 0.000 0.196 124 E C -0.462 176.113 176.600 -0.042 0.000 0.974 124 E CA 2.113 58.508 56.400 -0.009 0.000 0.853 124 E CB 0.186 29.902 29.700 0.027 0.000 0.808 124 E HN 0.736 nan 8.360 nan 0.000 0.492 134 N N 0.696 119.033 118.700 -0.606 0.000 2.408 134 N HA 0.620 5.362 4.740 0.003 0.000 0.280 134 N C -1.621 173.381 175.510 -0.848 0.000 1.002 134 N CA -0.342 52.273 53.050 -0.724 0.000 0.907 134 N CB 1.183 39.011 38.487 -1.099 0.000 1.161 134 N HN 0.253 nan 8.380 nan 0.000 0.488 135 Y N -0.072 120.110 120.300 -0.196 0.000 2.509 135 Y HA 0.550 5.102 4.550 0.003 0.000 0.341 135 Y C 1.223 177.257 175.900 0.224 0.000 1.038 135 Y CA -1.046 57.070 58.100 0.026 0.000 1.089 135 Y CB 1.274 39.779 38.460 0.075 0.000 1.241 135 Y HN 0.478 nan 8.280 nan 0.000 0.468 136 G N 0.272 109.366 108.800 0.490 0.000 2.690 136 G HA2 -0.139 3.822 3.960 0.003 0.000 0.239 136 G HA3 -0.139 3.822 3.960 0.003 0.000 0.239 136 G C 0.278 175.427 174.900 0.415 0.000 1.233 136 G CA 0.012 45.375 45.100 0.438 0.000 0.847 136 G HN 0.808 nan 8.290 nan 0.000 0.588 137 Y N 0.384 120.830 120.300 0.243 0.000 2.049 137 Y HA -0.218 4.333 4.550 0.003 0.000 0.277 137 Y C 2.810 178.869 175.900 0.264 0.000 1.143 137 Y CA 1.978 60.225 58.100 0.244 0.000 1.115 137 Y CB -0.757 37.808 38.460 0.175 0.000 0.975 137 Y HN 0.450 nan 8.280 nan 0.000 0.487 138 C N -0.407 118.965 119.300 0.120 0.000 2.435 138 C HA -0.080 4.382 4.460 0.003 0.000 0.279 138 C C 2.934 178.001 174.990 0.128 0.000 1.321 138 C CA 1.535 60.589 59.018 0.059 0.000 1.752 138 C CB -1.561 26.310 27.740 0.219 0.000 1.959 138 C HN 0.704 nan 8.230 nan 0.000 0.500 139 S N 0.466 116.292 115.700 0.211 0.000 2.370 139 S HA -0.095 4.376 4.470 0.003 0.000 0.226 139 S C 1.943 176.583 174.600 0.066 0.000 1.033 139 S CA 1.661 59.984 58.200 0.204 0.000 1.011 139 S CB -0.695 62.722 63.200 0.361 0.000 0.852 139 S HN 0.836 nan 8.310 nan 0.000 0.457 140 G N 0.241 109.100 108.800 0.099 0.000 2.421 140 G HA2 -0.145 3.817 3.960 0.003 0.000 0.217 140 G HA3 -0.145 3.817 3.960 0.003 0.000 0.217 140 G C 1.200 176.076 174.900 -0.041 0.000 1.143 140 G CA 0.424 45.499 45.100 -0.042 0.000 0.784 140 G HN 0.518 nan 8.290 nan 0.000 0.541 141 F N 1.581 121.412 119.950 -0.199 0.000 2.163 141 F HA 0.042 4.571 4.527 0.002 0.000 0.297 141 F C 2.260 177.864 175.800 -0.326 0.000 1.094 141 F CA 0.626 58.377 58.000 -0.415 0.000 1.290 141 F CB 0.008 38.468 39.000 -0.899 0.000 1.017 141 F HN 0.001 nan 8.300 nan 0.000 0.483 142 I N 0.572 120.834 120.570 -0.513 0.000 2.315 142 I HA -0.208 3.964 4.170 0.003 0.000 0.248 142 I C 2.403 178.215 176.117 -0.508 0.000 1.117 142 I CA 1.078 62.035 61.300 -0.573 0.000 1.404 142 I CB -1.409 36.386 38.000 -0.343 0.000 1.071 142 I HN 0.171 nan 8.210 nan 0.000 0.419 143 K N 1.499 121.667 120.400 -0.387 0.000 2.097 143 K HA -0.148 4.173 4.320 0.003 0.000 0.206 143 K C 1.298 177.654 176.600 -0.407 0.000 1.049 143 K CA 1.393 57.437 56.287 -0.404 0.000 0.933 143 K CB -0.182 32.048 32.500 -0.451 0.000 0.717 143 K HN 0.473 nan 8.250 nan 0.000 0.442 144 N N 0.191 118.677 118.700 -0.356 0.000 2.336 144 N HA -0.011 4.730 4.740 0.003 0.000 0.189 144 N C -0.338 174.993 175.510 -0.298 0.000 1.113 144 N CA -0.448 52.445 53.050 -0.262 0.000 0.858 144 N CB 0.318 38.724 38.487 -0.136 0.000 0.970 144 N HN -0.051 nan 8.380 nan 0.000 0.471 145 L N 1.896 122.850 121.223 -0.448 0.000 2.410 145 L HA 0.152 4.494 4.340 0.003 0.000 0.273 145 L C 0.030 176.701 176.870 -0.331 0.000 1.152 145 L CA 0.536 55.096 54.840 -0.466 0.000 0.855 145 L CB 0.338 42.008 42.059 -0.649 0.000 1.129 145 L HN -0.061 nan 8.230 nan 0.000 0.463 146 K N 3.544 123.801 120.400 -0.239 0.000 2.211 146 K HA 0.455 4.777 4.320 0.003 0.000 0.237 146 K C -0.715 175.790 176.600 -0.159 0.000 1.002 146 K CA -1.213 54.967 56.287 -0.178 0.000 0.885 146 K CB 1.534 33.960 32.500 -0.123 0.000 1.136 146 K HN 0.327 nan 8.250 nan 0.000 0.448 147 I N 2.354 122.848 120.570 -0.126 0.000 2.648 147 I HA -0.109 4.063 4.170 0.003 0.000 0.284 147 I C 0.642 176.708 176.117 -0.085 0.000 1.153 147 I CA 1.065 62.303 61.300 -0.103 0.000 1.426 147 I CB -0.232 37.720 38.000 -0.081 0.000 1.381 147 I HN 0.724 nan 8.210 nan 0.000 0.571 148 N N 2.462 121.113 118.700 -0.083 0.000 2.776 148 N HA -0.199 4.543 4.740 0.003 0.000 0.250 148 N C -0.799 174.672 175.510 -0.066 0.000 1.112 148 N CA 0.666 53.675 53.050 -0.069 0.000 0.733 148 N CB -0.912 37.543 38.487 -0.052 0.000 1.097 148 N HN 0.632 nan 8.380 nan 0.000 0.558 149 D N 0.193 120.543 120.400 -0.083 0.000 2.312 149 D HA 0.228 4.869 4.640 0.003 0.000 0.248 149 D C -0.270 175.992 176.300 -0.064 0.000 1.086 149 D CA -0.101 53.860 54.000 -0.065 0.000 0.948 149 D CB 0.564 41.307 40.800 -0.096 0.000 1.162 149 D HN 0.106 nan 8.370 nan 0.000 0.446 150 D N 0.406 120.796 120.400 -0.017 0.000 2.345 150 D HA 0.376 5.018 4.640 0.003 0.000 0.247 150 D C -0.124 176.178 176.300 0.003 0.000 1.108 150 D CA 0.036 54.004 54.000 -0.053 0.000 0.894 150 D CB 0.814 41.628 40.800 0.023 0.000 1.203 150 D HN 0.204 nan 8.370 nan 0.000 0.430 151 I N -0.706 119.782 120.570 -0.137 0.000 2.722 151 I HA 0.353 4.524 4.170 0.003 0.000 0.295 151 I C -1.369 174.616 176.117 -0.221 0.000 1.161 151 I CA -1.100 60.194 61.300 -0.009 0.000 1.032 151 I CB 1.331 39.321 38.000 -0.018 0.000 1.244 151 I HN 0.057 nan 8.210 nan 0.000 0.421 152 Y N 5.132 125.409 120.300 -0.038 0.000 2.328 152 Y HA 0.755 5.307 4.550 0.002 0.000 0.337 152 Y C -0.341 175.469 175.900 -0.151 0.000 0.966 152 Y CA -0.606 57.417 58.100 -0.127 0.000 1.136 152 Y CB 1.622 39.949 38.460 -0.221 0.000 1.170 152 Y HN 0.377 nan 8.280 nan 0.000 0.470 153 L N 2.865 124.050 121.223 -0.064 0.000 2.330 153 L HA 0.745 5.087 4.340 0.003 0.000 0.271 153 L C -0.119 176.816 176.870 0.108 0.000 1.013 153 L CA -1.065 53.738 54.840 -0.061 0.000 0.816 153 L CB 2.174 44.035 42.059 -0.329 0.000 1.287 153 L HN 0.580 nan 8.230 nan 0.000 0.435 154 T N -1.867 112.842 114.554 0.258 0.000 2.807 154 T HA 0.543 4.895 4.350 0.003 0.000 0.279 154 T C 0.870 175.824 174.700 0.424 0.000 0.993 154 T CA -0.001 62.319 62.100 0.367 0.000 0.970 154 T CB 1.724 70.792 68.868 0.334 0.000 0.950 154 T HN 0.917 nan 8.240 nan 0.000 0.441 155 G N 3.172 112.118 108.800 0.244 0.000 2.767 155 G HA2 0.067 4.028 3.960 0.003 0.000 0.360 155 G HA3 0.067 4.028 3.960 0.003 0.000 0.360 155 G C 0.378 174.992 174.900 -0.477 0.000 1.050 155 G CA 1.102 46.113 45.100 -0.149 0.000 0.914 155 G HN 2.305 nan 8.290 nan 0.000 0.805 156 A N -1.645 120.831 122.820 -0.572 0.000 2.472 156 A HA 0.599 4.920 4.320 0.003 0.000 0.312 156 A C -0.777 176.379 177.584 -0.713 0.000 1.023 156 A CA 0.121 51.861 52.037 -0.496 0.000 0.938 156 A CB 0.233 18.918 19.000 -0.526 0.000 1.176 156 A HN 1.078 nan 8.150 nan 0.000 0.366 157 H N 0.766 119.710 119.070 -0.210 0.000 2.731 157 H HA 0.816 5.374 4.556 0.003 0.000 0.368 157 H C 0.575 175.827 175.328 -0.127 0.000 1.168 157 H CA 0.125 56.064 56.048 -0.183 0.000 1.181 157 H CB 2.022 31.742 29.762 -0.070 0.000 1.743 157 H HN 2.181 nan 8.280 nan 0.000 0.547 158 G N 0.101 108.874 108.800 -0.045 0.000 2.663 158 G HA2 -0.211 3.751 3.960 0.003 0.000 0.686 158 G HA3 -0.211 3.751 3.960 0.003 0.000 0.686 158 G C -1.296 173.529 174.900 -0.124 0.000 1.288 158 G CA -0.547 44.588 45.100 0.059 0.000 0.836 158 G HN 0.630 nan 8.290 nan 0.000 0.584 159 Y N -1.069 119.460 120.300 0.382 0.000 2.738 159 Y HA 0.374 4.925 4.550 0.002 0.000 0.249 159 Y C 1.009 177.163 175.900 0.424 0.000 1.153 159 Y CA -0.546 57.765 58.100 0.353 0.000 1.165 159 Y CB 0.702 39.319 38.460 0.262 0.000 1.235 159 Y HN 0.489 nan 8.280 nan 0.000 0.559 160 F N 2.735 122.908 119.950 0.373 0.000 2.705 160 F HA 0.284 4.812 4.527 0.002 0.000 0.355 160 F C 0.008 176.064 175.800 0.426 0.000 1.172 160 F CA -0.444 57.811 58.000 0.424 0.000 1.332 160 F CB -0.644 38.555 39.000 0.332 0.000 1.621 160 F HN 0.036 nan 8.300 nan 0.000 0.605 161 N N 1.597 120.451 118.700 0.256 0.000 2.459 161 N HA 0.374 5.115 4.740 0.003 0.000 0.288 161 N C -0.372 175.074 175.510 -0.105 0.000 1.186 161 N CA -0.653 52.444 53.050 0.079 0.000 0.917 161 N CB 1.774 40.267 38.487 0.009 0.000 1.219 161 N HN 0.161 nan 8.380 nan 0.000 0.525 162 L N 1.652 122.662 121.223 -0.354 0.000 2.473 162 L HA 0.197 4.538 4.340 0.003 0.000 0.268 162 L C -1.581 175.236 176.870 -0.088 0.000 1.215 162 L CA -1.195 53.408 54.840 -0.395 0.000 0.823 162 L CB -0.082 41.663 42.059 -0.524 0.000 1.099 162 L HN 0.302 nan 8.230 nan 0.000 0.483 163 P HA 0.074 nan 4.420 nan 0.000 0.274 163 P C -0.271 177.035 177.300 0.010 0.000 1.231 163 P CA -0.481 62.645 63.100 0.043 0.000 0.790 163 P CB 0.406 32.149 31.700 0.073 0.000 0.951 164 N N 1.347 120.053 118.700 0.011 0.000 2.381 164 N HA -0.141 4.601 4.740 0.003 0.000 0.182 164 N C 0.314 175.825 175.510 0.002 0.000 1.025 164 N CA 0.963 54.013 53.050 -0.000 0.000 0.888 164 N CB -0.520 37.967 38.487 -0.000 0.000 0.965 164 N HN 0.384 nan 8.380 nan 0.000 0.438 165 D N 0.969 121.374 120.400 0.007 0.000 2.363 165 D HA 0.140 4.781 4.640 0.003 0.000 0.226 165 D C 1.715 178.024 176.300 0.015 0.000 1.020 165 D CA 0.136 54.139 54.000 0.006 0.000 0.892 165 D CB 0.111 40.910 40.800 -0.002 0.000 0.900 165 D HN 0.333 nan 8.370 nan 0.000 0.531 166 A N 0.941 123.777 122.820 0.026 0.000 1.851 166 A HA -0.190 4.131 4.320 0.003 0.000 0.216 166 A C 2.192 179.839 177.584 0.104 0.000 1.195 166 A CA 1.095 53.171 52.037 0.065 0.000 0.622 166 A CB -0.645 18.391 19.000 0.060 0.000 0.831 166 A HN 0.236 nan 8.150 nan 0.000 0.444 167 I N -0.576 120.030 120.570 0.061 0.000 2.394 167 I HA -0.250 3.922 4.170 0.003 0.000 0.251 167 I C 2.695 178.856 176.117 0.074 0.000 1.136 167 I CA 1.637 62.993 61.300 0.094 0.000 1.425 167 I CB -0.374 37.644 38.000 0.031 0.000 1.079 167 I HN 0.531 nan 8.210 nan 0.000 0.425 168 Q N 1.337 121.159 119.800 0.038 0.000 2.049 168 Q HA -0.156 4.185 4.340 0.003 0.000 0.198 168 Q C 1.901 177.903 176.000 0.003 0.000 0.971 168 Q CA 1.187 57.000 55.803 0.016 0.000 0.833 168 Q CB 0.190 28.932 28.738 0.007 0.000 0.896 168 Q HN 0.290 nan 8.270 nan 0.000 0.434 169 K N 0.669 121.071 120.400 0.002 0.000 2.426 169 K HA 0.037 4.358 4.320 0.003 0.000 0.193 169 K C -0.029 176.544 176.600 -0.046 0.000 1.028 169 K CA 0.122 56.394 56.287 -0.026 0.000 1.047 169 K CB 0.186 32.665 32.500 -0.035 0.000 0.821 169 K HN 0.331 nan 8.250 nan 0.000 0.513 170 N N 1.978 120.666 118.700 -0.020 0.000 2.714 170 N HA -0.128 4.614 4.740 0.003 0.000 0.252 170 N C -0.878 174.560 175.510 -0.120 0.000 1.014 170 N CA 0.976 53.962 53.050 -0.107 0.000 0.735 170 N CB -1.780 36.568 38.487 -0.231 0.000 0.924 170 N HN 0.136 nan 8.380 nan 0.000 0.540 171 T N 1.133 115.652 114.554 -0.060 0.000 2.902 171 T HA 0.061 4.413 4.350 0.003 0.000 0.301 171 T C 0.959 175.343 174.700 -0.526 0.000 1.012 171 T CA -0.280 61.633 62.100 -0.312 0.000 1.151 171 T CB 0.772 69.379 68.868 -0.436 0.000 0.946 171 T HN 0.150 nan 8.240 nan 0.000 0.542 172 N N 1.749 120.186 118.700 -0.438 0.000 2.503 172 N HA 0.414 5.156 4.740 0.003 0.000 0.267 172 N C -0.777 174.369 175.510 -0.607 0.000 1.214 172 N CA 0.058 52.904 53.050 -0.339 0.000 0.959 172 N CB 0.497 38.917 38.487 -0.111 0.000 1.142 172 N HN 0.508 nan 8.380 nan 0.000 0.455 173 F N 0.342 120.215 119.950 -0.127 0.000 2.578 173 F HA 0.507 5.035 4.527 0.002 0.000 0.311 173 F C -0.058 175.493 175.800 -0.415 0.000 1.094 173 F CA -0.870 56.910 58.000 -0.368 0.000 0.923 173 F CB 1.707 40.197 39.000 -0.850 0.000 1.230 173 F HN 0.099 nan 8.300 nan 0.000 0.450 174 I N 3.599 124.149 120.570 -0.033 0.000 2.418 174 I HA 0.354 4.526 4.170 0.003 0.000 0.287 174 I C -1.236 174.938 176.117 0.095 0.000 1.008 174 I CA -0.406 60.927 61.300 0.056 0.000 1.104 174 I CB 1.355 39.550 38.000 0.325 0.000 1.264 174 I HN 0.439 nan 8.210 nan 0.000 0.438 175 F N 6.842 126.825 119.950 0.055 0.000 2.427 175 F HA 0.554 5.083 4.527 0.003 0.000 0.348 175 F C 0.046 175.818 175.800 -0.046 0.000 1.125 175 F CA -0.888 56.901 58.000 -0.353 0.000 0.989 175 F CB 1.355 39.675 39.000 -1.132 0.000 1.165 175 F HN 0.185 nan 8.300 nan 0.000 0.442 176 I N 3.631 124.454 120.570 0.421 0.000 2.354 176 I HA 0.711 4.882 4.170 0.003 0.000 0.292 176 I C -0.266 176.218 176.117 0.611 0.000 0.989 176 I CA -0.581 61.010 61.300 0.485 0.000 1.188 176 I CB 1.584 39.820 38.000 0.394 0.000 1.342 176 I HN 0.619 nan 8.210 nan 0.000 0.457 177 A N 4.030 127.187 122.820 0.562 0.000 2.486 177 A HA 0.889 5.210 4.320 0.003 0.000 0.300 177 A C -0.441 177.478 177.584 0.559 0.000 1.048 177 A CA -0.560 51.802 52.037 0.542 0.000 0.696 177 A CB 1.859 21.134 19.000 0.458 0.000 1.278 177 A HN 0.690 nan 8.150 nan 0.000 0.405 178 T N -0.768 114.039 114.554 0.423 0.000 2.893 178 T HA 0.717 5.069 4.350 0.003 0.000 0.293 178 T C 0.859 175.791 174.700 0.387 0.000 1.027 178 T CA 0.401 62.746 62.100 0.407 0.000 0.988 178 T CB 1.182 70.229 68.868 0.299 0.000 1.043 178 T HN 2.607 nan 8.240 nan 0.000 0.461 179 G N 2.867 111.908 108.800 0.402 0.000 2.665 179 G HA2 -0.408 3.553 3.960 0.003 0.000 0.326 179 G HA3 -0.408 3.553 3.960 0.003 0.000 0.326 179 G C 1.195 176.324 174.900 0.381 0.000 1.231 179 G CA 1.750 47.050 45.100 0.333 0.000 0.992 179 G HN 2.017 nan 8.290 nan 0.000 0.549 180 T N -0.604 114.120 114.554 0.283 0.000 3.160 180 T HA 0.356 4.708 4.350 0.003 0.000 0.257 180 T C 2.215 177.047 174.700 0.221 0.000 1.147 180 T CA 1.314 63.574 62.100 0.267 0.000 1.064 180 T CB -0.035 68.999 68.868 0.277 0.000 0.949 180 T HN 1.594 nan 8.240 nan 0.000 0.526 181 G N 1.191 110.108 108.800 0.194 0.000 2.625 181 G HA2 0.003 3.965 3.960 0.003 0.000 0.214 181 G HA3 0.003 3.965 3.960 0.003 0.000 0.214 181 G C 1.181 175.998 174.900 -0.139 0.000 1.132 181 G CA 0.163 45.293 45.100 0.050 0.000 0.782 181 G HN 0.547 nan 8.290 nan 0.000 0.538 182 I N 0.517 121.043 120.570 -0.073 0.000 2.676 182 I HA -0.014 4.157 4.170 0.003 0.000 0.259 182 I C 2.664 178.626 176.117 -0.257 0.000 1.194 182 I CA 0.684 61.860 61.300 -0.208 0.000 1.473 182 I CB 0.033 37.776 38.000 -0.428 0.000 1.096 182 I HN 0.050 nan 8.210 nan 0.000 0.443 183 S N 1.798 117.397 115.700 -0.167 0.000 2.365 183 S HA -0.113 4.358 4.470 0.003 0.000 0.225 183 S C -0.468 173.879 174.600 -0.421 0.000 1.039 183 S CA 2.042 60.117 58.200 -0.209 0.000 1.033 183 S CB -1.397 61.781 63.200 -0.037 0.000 0.887 183 S HN 0.447 nan 8.310 nan 0.000 0.447 184 P HA -0.103 nan 4.420 nan 0.000 0.218 184 P C 0.674 177.157 177.300 -1.361 0.000 1.149 184 P CA 1.265 63.858 63.100 -0.846 0.000 0.817 184 P CB -0.194 31.107 31.700 -0.666 0.000 0.785 185 Y N -0.281 119.437 120.300 -0.971 0.000 2.337 185 Y HA -0.053 4.498 4.550 0.003 0.000 0.293 185 Y C 2.618 178.121 175.900 -0.661 0.000 1.123 185 Y CA -0.185 57.281 58.100 -1.056 0.000 1.201 185 Y CB -1.439 36.550 38.460 -0.786 0.000 1.011 185 Y HN -0.151 nan 8.280 nan 0.000 0.545 186 I N -0.722 119.620 120.570 -0.379 0.000 2.226 186 I HA -0.278 3.894 4.170 0.003 0.000 0.245 186 I C 2.329 178.255 176.117 -0.318 0.000 1.100 186 I CA 1.265 62.363 61.300 -0.336 0.000 1.374 186 I CB -1.449 36.233 38.000 -0.530 0.000 1.057 186 I HN 0.122 nan 8.210 nan 0.000 0.413 187 S N 0.670 116.147 115.700 -0.372 0.000 2.359 187 S HA -0.157 4.315 4.470 0.003 0.000 0.224 187 S C 2.023 176.555 174.600 -0.114 0.000 1.035 187 S CA 1.364 59.428 58.200 -0.226 0.000 1.018 187 S CB -0.407 62.651 63.200 -0.237 0.000 0.876 187 S HN 0.354 nan 8.310 nan 0.000 0.448 188 F N 1.137 120.879 119.950 -0.346 0.000 2.069 188 F HA -0.142 4.386 4.527 0.002 0.000 0.298 188 F C 2.134 177.686 175.800 -0.414 0.000 1.113 188 F CA 0.693 58.420 58.000 -0.456 0.000 1.214 188 F CB -0.417 38.138 39.000 -0.741 0.000 0.978 188 F HN 0.153 nan 8.300 nan 0.000 0.474 189 L N 0.040 121.146 121.223 -0.195 0.000 2.093 189 L HA -0.206 4.136 4.340 0.003 0.000 0.208 189 L C 2.234 178.991 176.870 -0.190 0.000 1.085 189 L CA 1.329 55.970 54.840 -0.332 0.000 0.755 189 L CB -0.608 41.053 42.059 -0.663 0.000 0.904 189 L HN 0.072 nan 8.230 nan 0.000 0.435 190 K N 0.096 120.474 120.400 -0.037 0.000 2.097 190 K HA -0.212 4.109 4.320 0.003 0.000 0.206 190 K C 2.196 178.874 176.600 0.131 0.000 1.049 190 K CA 1.272 57.660 56.287 0.168 0.000 0.933 190 K CB -0.055 32.502 32.500 0.095 0.000 0.717 190 K HN 0.178 nan 8.250 nan 0.000 0.442 191 K N 1.072 121.476 120.400 0.007 0.000 2.007 191 K HA -0.086 4.235 4.320 0.003 0.000 0.206 191 K C 2.016 178.548 176.600 -0.114 0.000 1.047 191 K CA 1.052 57.320 56.287 -0.032 0.000 0.937 191 K CB 0.005 32.468 32.500 -0.062 0.000 0.718 191 K HN 0.025 nan 8.250 nan 0.000 0.438 192 L N -0.188 120.851 121.223 -0.306 0.000 2.156 192 L HA -0.079 4.263 4.340 0.003 0.000 0.208 192 L C 1.477 178.008 176.870 -0.564 0.000 1.095 192 L CA 0.893 55.380 54.840 -0.588 0.000 0.770 192 L CB -0.117 41.256 42.059 -1.143 0.000 0.914 192 L HN 0.101 nan 8.230 nan 0.000 0.439 193 F N -0.119 119.741 119.950 -0.149 0.000 2.641 193 F HA 0.424 4.952 4.527 0.003 0.000 0.302 193 F C 1.338 177.243 175.800 0.175 0.000 1.098 193 F CA -0.279 57.679 58.000 -0.069 0.000 1.318 193 F CB -0.514 38.395 39.000 -0.152 0.000 1.035 193 F HN -0.020 nan 8.300 nan 0.000 0.551 194 A N 0.405 123.376 122.820 0.252 0.000 2.312 194 A HA -0.337 3.985 4.320 0.003 0.000 0.286 194 A C 0.058 177.844 177.584 0.337 0.000 1.425 194 A CA 0.243 52.425 52.037 0.240 0.000 0.748 194 A CB -2.779 16.324 19.000 0.173 0.000 1.126 194 A HN 0.504 nan 8.150 nan 0.000 0.368 195 Y N 0.825 121.298 120.300 0.289 0.000 2.465 195 Y HA 0.425 4.977 4.550 0.002 0.000 0.331 195 Y C 0.350 176.325 175.900 0.125 0.000 1.102 195 Y CA 0.622 58.896 58.100 0.290 0.000 1.358 195 Y CB 0.607 39.300 38.460 0.389 0.000 1.213 195 Y HN 0.541 nan 8.280 nan 0.000 0.525 196 D N 5.920 126.090 120.400 -0.384 0.000 2.542 196 D HA 0.145 4.786 4.640 0.003 0.000 0.252 196 D C 0.309 176.214 176.300 -0.658 0.000 1.222 196 D CA -0.498 53.288 54.000 -0.357 0.000 0.895 196 D CB 1.554 42.248 40.800 -0.177 0.000 1.207 196 D HN 0.719 nan 8.370 nan 0.000 0.558 197 K N 2.485 122.561 120.400 -0.540 0.000 2.211 197 K HA -0.006 4.315 4.320 0.003 0.000 0.203 197 K C 0.612 177.013 176.600 -0.332 0.000 1.050 197 K CA 0.743 56.755 56.287 -0.458 0.000 0.945 197 K CB 0.281 32.695 32.500 -0.144 0.000 0.732 197 K HN 0.325 nan 8.250 nan 0.000 0.451 198 N N 0.756 119.303 118.700 -0.254 0.000 2.270 198 N HA 0.000 4.742 4.740 0.003 0.000 0.198 198 N C -0.258 175.074 175.510 -0.296 0.000 1.117 198 N CA 0.290 53.220 53.050 -0.200 0.000 0.845 198 N CB 0.585 39.014 38.487 -0.097 0.000 0.980 198 N HN 0.136 nan 8.380 nan 0.000 0.486 199 N N 0.569 118.999 118.700 -0.449 0.000 2.628 199 N HA 0.201 4.942 4.740 0.003 0.000 0.299 199 N C 0.834 175.902 175.510 -0.737 0.000 1.834 199 N CA 0.004 52.654 53.050 -0.666 0.000 0.871 199 N CB 0.780 39.095 38.487 -0.287 0.000 1.377 199 N HN 0.070 nan 8.380 nan 0.000 0.493 200 L N -0.032 120.721 121.223 -0.783 0.000 2.275 200 L HA -0.117 4.224 4.340 0.003 0.000 0.215 200 L C 1.896 178.656 176.870 -0.183 0.000 1.119 200 L CA 1.264 55.814 54.840 -0.483 0.000 0.790 200 L CB -0.397 41.357 42.059 -0.509 0.000 0.919 200 L HN 0.373 nan 8.230 nan 0.000 0.443 201 Y N -1.795 118.517 120.300 0.020 0.000 2.373 201 Y HA 0.056 4.607 4.550 0.003 0.000 0.293 201 Y C 1.195 177.123 175.900 0.046 0.000 1.129 201 Y CA -0.581 57.541 58.100 0.035 0.000 1.226 201 Y CB -0.926 37.541 38.460 0.012 0.000 1.000 201 Y HN 0.079 nan 8.280 nan 0.000 0.549 202 N N 1.693 120.482 118.700 0.149 0.000 2.482 202 N HA 0.063 4.804 4.740 0.003 0.000 0.260 202 N C 0.672 176.272 175.510 0.150 0.000 1.236 202 N CA -0.081 53.065 53.050 0.160 0.000 0.938 202 N CB 1.292 39.851 38.487 0.120 0.000 1.128 202 N HN 0.209 nan 8.380 nan 0.000 0.448 203 R N 1.022 121.624 120.500 0.169 0.000 2.041 203 R HA 0.160 4.501 4.340 0.003 0.000 0.221 203 R C 0.247 176.727 176.300 0.301 0.000 1.196 203 R CA 0.683 56.919 56.100 0.227 0.000 0.969 203 R CB -0.316 30.096 30.300 0.187 0.000 0.858 203 R HN 0.640 nan 8.270 nan 0.000 0.444 204 N N -0.313 118.521 118.700 0.224 0.000 2.778 204 N HA -0.175 4.566 4.740 0.003 0.000 0.249 204 N C -1.173 174.465 175.510 0.214 0.000 1.069 204 N CA 1.246 54.414 53.050 0.196 0.000 0.831 204 N CB -1.274 37.313 38.487 0.167 0.000 1.142 204 N HN 0.440 nan 8.380 nan 0.000 0.573 205 S N -0.198 115.667 115.700 0.275 0.000 2.489 205 S HA 0.410 4.882 4.470 0.003 0.000 0.277 205 S C 0.888 175.586 174.600 0.164 0.000 1.230 205 S CA -0.586 57.753 58.200 0.233 0.000 1.053 205 S CB 1.374 64.761 63.200 0.311 0.000 0.955 205 S HN 0.111 nan 8.310 nan 0.000 0.488 206 N N 1.170 119.937 118.700 0.113 0.000 2.220 206 N HA 0.045 4.786 4.740 0.003 0.000 0.195 206 N C -0.788 174.762 175.510 0.066 0.000 1.123 206 N CA 0.078 53.177 53.050 0.081 0.000 0.874 206 N CB 0.189 38.714 38.487 0.065 0.000 0.995 206 N HN 0.815 nan 8.380 nan 0.000 0.498 207 Y N 2.483 122.731 120.300 -0.087 0.000 2.365 207 Y HA 0.179 4.730 4.550 0.003 0.000 0.340 207 Y C 0.355 176.201 175.900 -0.089 0.000 1.016 207 Y CA -0.034 57.974 58.100 -0.154 0.000 1.196 207 Y CB 0.661 38.911 38.460 -0.350 0.000 1.167 207 Y HN -0.107 nan 8.280 nan 0.000 0.509 208 T N 2.676 116.868 114.554 -0.603 0.000 3.584 208 T HA 0.500 4.852 4.350 0.003 0.000 0.259 208 T C 0.385 174.754 174.700 -0.551 0.000 1.009 208 T CA -0.206 61.641 62.100 -0.421 0.000 1.103 208 T CB -0.270 68.505 68.868 -0.155 0.000 1.099 208 T HN 0.793 nan 8.240 nan 0.000 0.539 209 G N 0.372 108.490 108.800 -1.137 0.000 2.583 209 G HA2 0.565 4.527 3.960 0.003 0.000 0.280 209 G HA3 0.565 4.527 3.960 0.003 0.000 0.280 209 G C -1.689 173.128 174.900 -0.139 0.000 1.376 209 G CA -0.996 43.750 45.100 -0.590 0.000 1.043 209 G HN 0.383 nan 8.290 nan 0.000 0.538 210 Y N -0.407 119.818 120.300 -0.125 0.000 2.350 210 Y HA 0.609 5.160 4.550 0.003 0.000 0.338 210 Y C -0.338 175.577 175.900 0.025 0.000 0.961 210 Y CA -0.961 57.106 58.100 -0.055 0.000 1.100 210 Y CB 1.469 39.814 38.460 -0.193 0.000 1.179 210 Y HN 0.243 nan 8.280 nan 0.000 0.454 211 I N 5.584 125.955 120.570 -0.332 0.000 2.362 211 I HA 0.324 4.495 4.170 0.003 0.000 0.289 211 I C -0.529 175.312 176.117 -0.461 0.000 0.994 211 I CA -0.363 60.776 61.300 -0.269 0.000 1.158 211 I CB 1.625 39.590 38.000 -0.060 0.000 1.315 211 I HN 0.544 nan 8.210 nan 0.000 0.451 212 T N 7.295 121.666 114.554 -0.304 0.000 2.770 212 T HA 0.609 4.960 4.350 0.003 0.000 0.283 212 T C -0.189 174.388 174.700 -0.204 0.000 0.988 212 T CA -0.309 61.659 62.100 -0.220 0.000 0.957 212 T CB 1.026 69.888 68.868 -0.009 0.000 0.930 212 T HN 0.256 nan 8.240 nan 0.000 0.443 213 I N 3.367 123.800 120.570 -0.228 0.000 2.406 213 I HA 0.391 4.562 4.170 0.003 0.000 0.290 213 I C -1.055 174.963 176.117 -0.165 0.000 0.999 213 I CA -1.014 60.225 61.300 -0.102 0.000 1.124 213 I CB 1.428 39.409 38.000 -0.032 0.000 1.289 213 I HN 0.598 nan 8.210 nan 0.000 0.441 214 Y N 5.971 126.388 120.300 0.195 0.000 2.331 214 Y HA 0.448 4.999 4.550 0.003 0.000 0.338 214 Y C -0.656 175.420 175.900 0.293 0.000 0.976 214 Y CA -0.560 57.667 58.100 0.213 0.000 1.137 214 Y CB 1.157 39.714 38.460 0.161 0.000 1.172 214 Y HN 0.374 nan 8.280 nan 0.000 0.478 215 Y N 2.255 122.691 120.300 0.228 0.000 2.331 215 Y HA 0.658 5.210 4.550 0.003 0.000 0.326 215 Y C -0.412 175.642 175.900 0.258 0.000 1.020 215 Y CA -1.992 56.258 58.100 0.251 0.000 1.136 215 Y CB 1.749 40.358 38.460 0.248 0.000 1.157 215 Y HN 0.677 nan 8.280 nan 0.000 0.444 216 G N 5.309 114.256 108.800 0.244 0.000 2.384 216 G HA2 0.580 4.542 3.960 0.003 0.000 0.316 216 G HA3 0.580 4.542 3.960 0.003 0.000 0.316 216 G C -1.108 173.785 174.900 -0.011 0.000 1.160 216 G CA -0.319 44.846 45.100 0.108 0.000 0.936 216 G HN 0.816 nan 8.290 nan 0.000 0.455 217 V N 0.780 120.695 119.914 0.002 0.000 3.119 217 V HA 0.559 4.681 4.120 0.003 0.000 0.311 217 V C 0.903 177.181 176.094 0.306 0.000 1.259 217 V CA -1.065 61.296 62.300 0.101 0.000 1.067 217 V CB 1.020 32.833 31.823 -0.017 0.000 1.123 217 V HN 0.549 nan 8.190 nan 0.000 0.463 218 Y N 2.011 122.412 120.300 0.169 0.000 2.109 218 Y HA 0.121 4.672 4.550 0.003 0.000 0.285 218 Y C 1.075 177.080 175.900 0.175 0.000 1.131 218 Y CA 2.263 60.468 58.100 0.175 0.000 1.121 218 Y CB 0.114 38.621 38.460 0.079 0.000 0.987 218 Y HN 1.042 nan 8.280 nan 0.000 0.495 219 N N -2.206 116.532 118.700 0.063 0.000 3.204 219 N HA 0.097 4.839 4.740 0.003 0.000 0.285 219 N C 0.509 175.701 175.510 -0.529 0.000 1.536 219 N CA -0.312 52.483 53.050 -0.424 0.000 0.832 219 N CB 0.138 38.432 38.487 -0.322 0.000 1.645 219 N HN -0.000 nan 8.380 nan 0.000 0.586 220 E N -0.278 119.422 120.200 -0.834 0.000 2.070 220 E HA -0.207 4.145 4.350 0.003 0.000 0.197 220 E C -0.129 176.356 176.600 -0.193 0.000 1.004 220 E CA 1.757 57.884 56.400 -0.455 0.000 0.805 220 E CB -0.313 29.167 29.700 -0.366 0.000 0.744 220 E HN 0.572 nan 8.360 nan 0.000 0.451 221 D N -0.726 119.574 120.400 -0.167 0.000 2.378 221 D HA -0.010 4.632 4.640 0.003 0.000 0.227 221 D C 1.037 177.303 176.300 -0.056 0.000 1.012 221 D CA 0.352 54.294 54.000 -0.098 0.000 0.905 221 D CB 0.111 40.852 40.800 -0.099 0.000 0.895 221 D HN -0.037 nan 8.370 nan 0.000 0.532 222 S N -0.459 115.227 115.700 -0.023 0.000 2.539 222 S HA 0.225 4.696 4.470 0.003 0.000 0.221 222 S C 0.848 175.483 174.600 0.058 0.000 0.987 222 S CA -0.416 57.800 58.200 0.027 0.000 0.929 222 S CB 0.698 63.954 63.200 0.094 0.000 0.832 222 S HN 0.192 nan 8.310 nan 0.000 0.492 223 I N 3.112 123.715 120.570 0.055 0.000 2.581 223 I HA 0.028 4.200 4.170 0.003 0.000 0.285 223 I C -0.328 175.913 176.117 0.207 0.000 1.129 223 I CA 0.242 61.637 61.300 0.157 0.000 1.397 223 I CB 0.285 38.336 38.000 0.086 0.000 1.399 223 I HN 0.056 nan 8.210 nan 0.000 0.537 224 L N 7.934 129.373 121.223 0.361 0.000 2.305 224 L HA 0.243 4.585 4.340 0.003 0.000 0.281 224 L C -0.370 176.657 176.870 0.261 0.000 1.085 224 L CA -0.683 54.266 54.840 0.183 0.000 0.813 224 L CB 0.157 42.331 42.059 0.192 0.000 1.157 224 L HN 0.531 nan 8.230 nan 0.000 0.436 225 Y N 1.324 121.692 120.300 0.114 0.000 3.125 225 Y HA -0.239 4.312 4.550 0.003 0.000 0.200 225 Y C 0.894 176.866 175.900 0.119 0.000 1.373 225 Y CA 0.423 58.566 58.100 0.071 0.000 1.180 225 Y CB -1.591 36.897 38.460 0.047 0.000 1.381 225 Y HN 0.535 nan 8.280 nan 0.000 0.501 226 L N 0.533 121.863 121.223 0.178 0.000 2.027 226 L HA -0.179 4.162 4.340 0.003 0.000 0.206 226 L C 1.885 178.846 176.870 0.152 0.000 1.074 226 L CA 2.298 57.240 54.840 0.171 0.000 0.745 226 L CB -0.344 41.764 42.059 0.082 0.000 0.898 226 L HN 0.386 nan 8.230 nan 0.000 0.433 227 N N 0.114 118.874 118.700 0.101 0.000 2.061 227 N HA -0.235 4.507 4.740 0.003 0.000 0.193 227 N C 1.796 177.366 175.510 0.100 0.000 1.030 227 N CA 1.838 54.936 53.050 0.080 0.000 0.856 227 N CB -0.274 38.235 38.487 0.036 0.000 1.023 227 N HN 0.463 nan 8.380 nan 0.000 0.424 228 E N 0.430 120.699 120.200 0.115 0.000 2.047 228 E HA 0.025 4.376 4.350 0.003 0.000 0.191 228 E C 2.167 178.872 176.600 0.175 0.000 0.987 228 E CA 0.478 56.908 56.400 0.050 0.000 0.799 228 E CB -0.267 29.453 29.700 0.033 0.000 0.752 228 E HN 0.289 nan 8.360 nan 0.000 0.449 229 L N 0.650 122.044 121.223 0.285 0.000 2.093 229 L HA -0.157 4.184 4.340 0.003 0.000 0.208 229 L C 2.180 179.218 176.870 0.280 0.000 1.085 229 L CA 1.188 56.238 54.840 0.350 0.000 0.755 229 L CB -0.297 41.999 42.059 0.395 0.000 0.904 229 L HN 0.162 nan 8.230 nan 0.000 0.435 230 E N -0.864 119.469 120.200 0.222 0.000 2.150 230 E HA -0.247 4.104 4.350 0.003 0.000 0.193 230 E C 1.970 178.636 176.600 0.110 0.000 0.985 230 E CA 1.108 57.605 56.400 0.162 0.000 0.814 230 E CB -0.099 29.682 29.700 0.134 0.000 0.752 230 E HN 0.443 nan 8.360 nan 0.000 0.466 231 Y N 0.392 120.662 120.300 -0.051 0.000 2.163 231 Y HA -0.216 4.335 4.550 0.003 0.000 0.288 231 Y C 1.707 177.499 175.900 -0.180 0.000 1.136 231 Y CA 1.565 59.567 58.100 -0.163 0.000 1.147 231 Y CB -0.354 37.951 38.460 -0.257 0.000 0.987 231 Y HN -0.051 nan 8.280 nan 0.000 0.509 232 F N 0.219 120.163 119.950 -0.010 0.000 2.234 232 F HA -0.184 4.345 4.527 0.002 0.000 0.299 232 F C 2.715 178.416 175.800 -0.166 0.000 1.087 232 F CA 1.424 59.339 58.000 -0.143 0.000 1.340 232 F CB -0.499 38.458 39.000 -0.072 0.000 1.031 232 F HN 0.093 nan 8.300 nan 0.000 0.500 233 Q N 0.863 120.710 119.800 0.077 0.000 2.084 233 Q HA -0.244 4.097 4.340 0.003 0.000 0.202 233 Q C 2.294 178.266 176.000 -0.046 0.000 0.978 233 Q CA 1.603 57.421 55.803 0.025 0.000 0.844 233 Q CB -0.040 28.740 28.738 0.069 0.000 0.898 233 Q HN 0.337 nan 8.270 nan 0.000 0.426 234 K N -0.614 119.724 120.400 -0.105 0.000 2.044 234 K HA -0.060 4.262 4.320 0.003 0.000 0.204 234 K C 2.001 178.443 176.600 -0.263 0.000 1.049 234 K CA 0.963 57.163 56.287 -0.145 0.000 0.945 234 K CB 0.118 32.544 32.500 -0.123 0.000 0.724 234 K HN 0.222 nan 8.250 nan 0.000 0.440 235 M N -0.084 119.223 119.600 -0.488 0.000 2.349 235 M HA -0.043 4.438 4.480 0.003 0.000 0.266 235 M C 0.127 175.890 176.300 -0.895 0.000 1.076 235 M CA 1.175 56.009 55.300 -0.777 0.000 1.126 235 M CB 0.181 32.046 32.600 -1.224 0.000 1.392 235 M HN 0.047 nan 8.290 nan 0.000 0.440 236 Y N -0.385 119.782 120.300 -0.223 0.000 2.480 236 Y HA 0.281 4.833 4.550 0.003 0.000 0.356 236 Y C -1.633 174.215 175.900 -0.087 0.000 0.922 236 Y CA -2.207 55.797 58.100 -0.159 0.000 1.146 236 Y CB -0.345 37.897 38.460 -0.363 0.000 1.185 236 Y HN 0.105 nan 8.280 nan 0.000 0.624 237 P HA -0.084 nan 4.420 nan 0.000 0.221 237 P C 0.611 177.968 177.300 0.096 0.000 1.150 237 P CA 1.317 64.438 63.100 0.036 0.000 0.800 237 P CB 0.574 32.279 31.700 0.010 0.000 0.787 238 N N -0.013 118.765 118.700 0.130 0.000 2.494 238 N HA -0.030 4.711 4.740 0.003 0.000 0.182 238 N C 1.057 176.735 175.510 0.281 0.000 1.076 238 N CA 0.665 53.829 53.050 0.189 0.000 0.908 238 N CB -0.614 37.953 38.487 0.132 0.000 0.967 238 N HN 0.341 nan 8.380 nan 0.000 0.449 239 N N -0.365 118.466 118.700 0.218 0.000 2.282 239 N HA 0.262 5.004 4.740 0.003 0.000 0.185 239 N C -0.195 175.288 175.510 -0.046 0.000 1.099 239 N CA 0.066 53.242 53.050 0.210 0.000 0.878 239 N CB 1.616 40.351 38.487 0.414 0.000 0.993 239 N HN 0.082 nan 8.380 nan 0.000 0.481 240 I N -0.009 120.479 120.570 -0.137 0.000 2.722 240 I HA 0.280 4.451 4.170 0.003 0.000 0.295 240 I C -1.756 174.198 176.117 -0.272 0.000 1.161 240 I CA -0.742 60.402 61.300 -0.260 0.000 1.032 240 I CB 2.124 40.078 38.000 -0.076 0.000 1.244 240 I HN -0.036 nan 8.210 nan 0.000 0.421 241 N N 7.481 125.967 118.700 -0.358 0.000 2.310 241 N HA 0.516 5.257 4.740 0.003 0.000 0.292 241 N C -1.892 173.399 175.510 -0.365 0.000 1.049 241 N CA -0.526 52.354 53.050 -0.283 0.000 0.849 241 N CB 2.592 40.972 38.487 -0.178 0.000 1.532 241 N HN 0.571 nan 8.380 nan 0.000 0.479 242 I N 3.161 123.479 120.570 -0.420 0.000 2.439 242 I HA 0.321 4.493 4.170 0.003 0.000 0.285 242 I C -1.058 174.666 176.117 -0.656 0.000 1.021 242 I CA -0.616 60.394 61.300 -0.483 0.000 1.091 242 I CB 0.873 38.660 38.000 -0.354 0.000 1.242 242 I HN 0.585 nan 8.210 nan 0.000 0.439 243 H N 7.440 126.281 119.070 -0.382 0.000 2.640 243 H HA 0.243 4.800 4.556 0.003 0.000 0.297 243 H C -1.321 173.854 175.328 -0.255 0.000 1.073 243 H CA -0.139 55.765 56.048 -0.240 0.000 1.305 243 H CB 0.510 30.206 29.762 -0.109 0.000 1.404 243 H HN 0.506 nan 8.280 nan 0.000 0.459 244 Y N 1.462 121.775 120.300 0.022 0.000 2.316 244 Y HA 0.232 4.784 4.550 0.003 0.000 0.331 244 Y C 0.510 176.163 175.900 -0.413 0.000 1.083 244 Y CA -0.721 57.240 58.100 -0.231 0.000 1.206 244 Y CB 1.247 39.438 38.460 -0.448 0.000 1.195 244 Y HN 0.263 nan 8.280 nan 0.000 0.497 245 V N 5.283 125.069 119.914 -0.214 0.000 2.325 245 V HA 0.268 4.390 4.120 0.003 0.000 0.280 245 V C -0.720 175.300 176.094 -0.122 0.000 1.016 245 V CA -1.104 61.130 62.300 -0.109 0.000 0.818 245 V CB -0.105 31.805 31.823 0.146 0.000 1.019 245 V HN 0.556 nan 8.190 nan 0.000 0.434 246 F N 2.616 122.647 119.950 0.134 0.000 2.420 246 F HA 0.239 4.768 4.527 0.003 0.000 0.352 246 F C 1.797 177.610 175.800 0.023 0.000 1.108 246 F CA -0.191 57.842 58.000 0.056 0.000 1.162 246 F CB 1.728 40.735 39.000 0.011 0.000 1.118 246 F HN 0.592 nan 8.300 nan 0.000 0.510 247 S N 2.682 118.513 115.700 0.218 0.000 2.453 247 S HA -0.161 4.310 4.470 0.003 0.000 0.231 247 S C 0.370 174.950 174.600 -0.033 0.000 1.005 247 S CA 0.112 58.382 58.200 0.117 0.000 0.949 247 S CB -0.521 62.863 63.200 0.307 0.000 0.774 247 S HN 0.560 nan 8.310 nan 0.000 0.510 248 Y N 3.627 123.692 120.300 -0.393 0.000 2.465 248 Y HA 0.419 4.971 4.550 0.003 0.000 0.331 248 Y C -0.069 175.698 175.900 -0.221 0.000 1.102 248 Y CA -0.627 57.156 58.100 -0.528 0.000 1.358 248 Y CB 0.414 38.245 38.460 -1.048 0.000 1.213 248 Y HN -0.069 nan 8.280 nan 0.000 0.525 249 K N 5.073 125.017 120.400 -0.759 0.000 2.221 249 K HA 0.278 4.599 4.320 0.003 0.000 0.258 249 K C 0.676 176.793 176.600 -0.805 0.000 0.944 249 K CA 0.136 56.062 56.287 -0.603 0.000 0.823 249 K CB 1.755 34.068 32.500 -0.313 0.000 1.113 249 K HN 0.918 nan 8.250 nan 0.000 0.431 250 Q N 1.541 121.028 119.800 -0.523 0.000 2.172 250 Q HA -0.072 4.270 4.340 0.003 0.000 0.200 250 Q C 1.108 176.982 176.000 -0.210 0.000 0.964 250 Q CA 1.783 57.383 55.803 -0.340 0.000 0.855 250 Q CB -1.159 27.482 28.738 -0.161 0.000 0.918 250 Q HN 0.830 nan 8.270 nan 0.000 0.444 251 N N 0.357 118.947 118.700 -0.184 0.000 2.492 251 N HA 0.453 5.195 4.740 0.003 0.000 0.260 251 N C 1.519 176.962 175.510 -0.112 0.000 1.215 251 N CA 0.572 53.549 53.050 -0.121 0.000 0.923 251 N CB 0.033 38.455 38.487 -0.108 0.000 1.092 251 N HN 0.852 nan 8.380 nan 0.000 0.448 252 S N -0.126 115.532 115.700 -0.071 0.000 2.343 252 S HA 0.094 4.566 4.470 0.003 0.000 0.219 252 S C 1.498 176.070 174.600 -0.047 0.000 1.033 252 S CA 1.815 59.985 58.200 -0.050 0.000 1.014 252 S CB -1.105 62.077 63.200 -0.030 0.000 0.915 252 S HN 1.290 nan 8.310 nan 0.000 0.435 253 D N 1.415 121.789 120.400 -0.044 0.000 2.429 253 D HA 0.602 5.244 4.640 0.003 0.000 0.253 253 D C 0.025 176.297 176.300 -0.048 0.000 1.294 253 D CA 0.104 54.082 54.000 -0.037 0.000 1.063 253 D CB -0.732 40.050 40.800 -0.030 0.000 1.096 253 D HN 0.814 nan 8.370 nan 0.000 0.516 254 A N 2.342 125.134 122.820 -0.047 0.000 2.396 254 A HA 0.581 4.902 4.320 0.003 0.000 0.279 254 A C 0.690 178.249 177.584 -0.043 0.000 1.165 254 A CA -0.094 51.908 52.037 -0.058 0.000 0.824 254 A CB 0.671 19.640 19.000 -0.052 0.000 1.100 254 A HN 0.557 nan 8.150 nan 0.000 0.516 255 T N 1.777 116.302 114.554 -0.049 0.000 2.824 255 T HA 0.512 4.864 4.350 0.003 0.000 0.282 255 T C 0.213 174.883 174.700 -0.050 0.000 0.993 255 T CA -0.036 62.044 62.100 -0.034 0.000 0.967 255 T CB 0.542 69.402 68.868 -0.013 0.000 0.960 255 T HN 1.176 nan 8.240 nan 0.000 0.441 256 S N 4.445 120.094 115.700 -0.085 0.000 2.531 256 S HA 0.544 5.016 4.470 0.003 0.000 0.279 256 S C -0.598 173.872 174.600 -0.217 0.000 1.305 256 S CA -0.536 57.527 58.200 -0.229 0.000 1.058 256 S CB 0.036 63.065 63.200 -0.284 0.000 0.899 256 S HN 0.617 nan 8.310 nan 0.000 0.493 257 F N 3.767 123.411 119.950 -0.511 0.000 2.612 257 F HA 0.542 5.070 4.527 0.003 0.000 0.332 257 F C -1.133 174.432 175.800 -0.391 0.000 1.167 257 F CA -0.824 56.979 58.000 -0.329 0.000 0.970 257 F CB 0.920 39.813 39.000 -0.179 0.000 1.234 257 F HN 0.740 nan 8.300 nan 0.000 0.453 258 Y N 3.136 123.313 120.300 -0.206 0.000 2.679 258 Y HA 0.347 4.899 4.550 0.003 0.000 0.331 258 Y C 0.908 176.713 175.900 -0.158 0.000 1.183 258 Y CA -0.813 57.223 58.100 -0.107 0.000 1.290 258 Y CB 0.830 39.224 38.460 -0.110 0.000 1.489 258 Y HN 0.244 nan 8.280 nan 0.000 0.583 259 V N 0.566 120.569 119.914 0.148 0.000 2.626 259 V HA -0.259 3.863 4.120 0.003 0.000 0.252 259 V C 1.463 177.501 176.094 -0.094 0.000 1.067 259 V CA 1.908 64.248 62.300 0.067 0.000 1.081 259 V CB -0.349 31.564 31.823 0.150 0.000 0.686 259 V HN 0.805 nan 8.190 nan 0.000 0.468 260 Q N -0.070 119.665 119.800 -0.108 0.000 2.061 260 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 260 Q C 1.974 177.823 176.000 -0.252 0.000 0.984 260 Q CA 2.307 58.004 55.803 -0.177 0.000 0.846 260 Q CB -0.318 28.346 28.738 -0.122 0.000 0.902 260 Q HN 0.642 nan 8.270 nan 0.000 0.421 261 D N -0.053 120.113 120.400 -0.390 0.000 2.183 261 D HA -0.124 4.518 4.640 0.003 0.000 0.203 261 D C 1.630 177.682 176.300 -0.412 0.000 0.969 261 D CA 0.694 54.331 54.000 -0.604 0.000 0.842 261 D CB 0.049 40.047 40.800 -1.337 0.000 0.957 261 D HN 0.241 nan 8.370 nan 0.000 0.484 262 E N 0.754 120.799 120.200 -0.258 0.000 2.072 262 E HA -0.071 4.281 4.350 0.003 0.000 0.191 262 E C 2.451 178.964 176.600 -0.145 0.000 0.985 262 E CA 0.247 56.669 56.400 0.036 0.000 0.801 262 E CB -0.088 29.707 29.700 0.159 0.000 0.750 262 E HN 0.379 nan 8.360 nan 0.000 0.452 263 I N -0.006 120.334 120.570 -0.382 0.000 2.286 263 I HA -0.282 3.889 4.170 0.003 0.000 0.248 263 I C 2.345 178.251 176.117 -0.351 0.000 1.115 263 I CA 1.008 61.926 61.300 -0.637 0.000 1.392 263 I CB -0.275 37.133 38.000 -0.987 0.000 1.065 263 I HN 0.071 nan 8.210 nan 0.000 0.418 264 Y N 1.410 121.526 120.300 -0.306 0.000 2.314 264 Y HA -0.193 4.359 4.550 0.003 0.000 0.293 264 Y C 2.524 178.374 175.900 -0.082 0.000 1.129 264 Y CA 1.492 59.487 58.100 -0.174 0.000 1.201 264 Y CB -0.011 38.354 38.460 -0.158 0.000 0.999 264 Y HN -0.017 nan 8.280 nan 0.000 0.541 265 K N 0.317 120.744 120.400 0.045 0.000 2.155 265 K HA -0.063 4.258 4.320 0.003 0.000 0.203 265 K C 0.711 177.311 176.600 -0.001 0.000 1.052 265 K CA 0.989 57.319 56.287 0.070 0.000 0.948 265 K CB 0.032 32.648 32.500 0.194 0.000 0.728 265 K HN 0.202 nan 8.250 nan 0.000 0.448 266 R N 0.557 121.040 120.500 -0.029 0.000 3.179 266 R HA 0.106 4.448 4.340 0.003 0.000 0.317 266 R C 0.919 177.219 176.300 -0.000 0.000 1.331 266 R CA -0.178 55.924 56.100 0.004 0.000 1.184 266 R CB 0.497 30.823 30.300 0.043 0.000 1.408 266 R HN 0.077 nan 8.270 nan 0.000 0.598 267 K N 0.496 120.842 120.400 -0.090 0.000 2.032 267 K HA -0.137 4.184 4.320 0.003 0.000 0.209 267 K C 1.197 177.813 176.600 0.028 0.000 1.048 267 K CA 1.854 58.075 56.287 -0.110 0.000 0.927 267 K CB 0.186 32.482 32.500 -0.339 0.000 0.712 267 K HN 0.117 nan 8.250 nan 0.000 0.441 268 T N 1.005 115.566 114.554 0.012 0.000 2.708 268 T HA -0.120 4.231 4.350 0.003 0.000 0.266 268 T C 1.487 176.244 174.700 0.095 0.000 1.037 268 T CA 1.767 63.892 62.100 0.042 0.000 1.146 268 T CB -0.223 68.659 68.868 0.023 0.000 0.865 268 T HN 0.350 nan 8.240 nan 0.000 0.435 269 E N 0.658 120.932 120.200 0.124 0.000 2.106 269 E HA -0.008 4.344 4.350 0.003 0.000 0.192 269 E C 1.677 178.422 176.600 0.241 0.000 0.984 269 E CA 0.591 57.093 56.400 0.169 0.000 0.806 269 E CB -0.398 29.407 29.700 0.175 0.000 0.750 269 E HN 0.455 nan 8.360 nan 0.000 0.458 270 F N 0.794 120.802 119.950 0.097 0.000 2.113 270 F HA -0.101 4.428 4.527 0.003 0.000 0.297 270 F C 1.723 177.609 175.800 0.143 0.000 1.103 270 F CA 1.244 59.314 58.000 0.116 0.000 1.248 270 F CB -0.201 38.803 39.000 0.006 0.000 0.999 270 F HN -0.058 nan 8.300 nan 0.000 0.475 271 L N 0.112 121.396 121.223 0.102 0.000 2.046 271 L HA -0.263 4.079 4.340 0.003 0.000 0.208 271 L C 2.215 179.121 176.870 0.060 0.000 1.077 271 L CA 1.389 56.258 54.840 0.048 0.000 0.747 271 L CB -0.930 41.180 42.059 0.085 0.000 0.896 271 L HN 0.129 nan 8.230 nan 0.000 0.432 272 N N 0.023 118.772 118.700 0.081 0.000 2.061 272 N HA -0.195 4.547 4.740 0.003 0.000 0.193 272 N C 1.855 177.454 175.510 0.148 0.000 1.030 272 N CA 1.395 54.499 53.050 0.090 0.000 0.856 272 N CB -0.397 38.162 38.487 0.120 0.000 1.023 272 N HN 0.207 nan 8.380 nan 0.000 0.424 273 L N -1.000 120.330 121.223 0.180 0.000 2.017 273 L HA -0.139 4.203 4.340 0.003 0.000 0.208 273 L C 2.083 179.032 176.870 0.131 0.000 1.073 273 L CA 1.011 55.984 54.840 0.222 0.000 0.745 273 L CB -0.452 41.700 42.059 0.155 0.000 0.894 273 L HN 0.120 nan 8.230 nan 0.000 0.432 274 F N 0.800 120.655 119.950 -0.160 0.000 2.171 274 F HA -0.199 4.330 4.527 0.003 0.000 0.300 274 F C 2.308 178.045 175.800 -0.106 0.000 1.090 274 F CA 1.558 59.443 58.000 -0.191 0.000 1.293 274 F CB -0.126 38.661 39.000 -0.356 0.000 1.013 274 F HN 0.127 nan 8.300 nan 0.000 0.486 275 N N -0.109 118.533 118.700 -0.098 0.000 2.414 275 N HA -0.061 4.680 4.740 0.003 0.000 0.189 275 N C 1.429 176.826 175.510 -0.189 0.000 1.039 275 N CA 1.023 53.967 53.050 -0.176 0.000 0.889 275 N CB -0.736 37.720 38.487 -0.052 0.000 1.085 275 N HN 0.237 nan 8.380 nan 0.000 0.442 276 N N 0.411 119.006 118.700 -0.176 0.000 2.331 276 N HA -0.072 4.670 4.740 0.003 0.000 0.180 276 N C 0.785 176.019 175.510 -0.461 0.000 1.019 276 N CA 0.803 53.656 53.050 -0.329 0.000 0.881 276 N CB -0.119 38.117 38.487 -0.419 0.000 0.972 276 N HN 0.390 nan 8.380 nan 0.000 0.435 277 Y N 0.323 120.550 120.300 -0.122 0.000 2.458 277 Y HA 0.259 4.810 4.550 0.003 0.000 0.256 277 Y C 0.065 175.863 175.900 -0.170 0.000 1.159 277 Y CA -0.421 57.603 58.100 -0.127 0.000 1.261 277 Y CB 0.378 38.781 38.460 -0.095 0.000 1.119 277 Y HN -0.233 nan 8.280 nan 0.000 0.524 278 K N 0.598 120.918 120.400 -0.133 0.000 3.974 278 K HA -0.216 4.105 4.320 0.003 0.000 0.280 278 K C -0.854 175.604 176.600 -0.236 0.000 0.949 278 K CA 0.045 56.185 56.287 -0.245 0.000 0.817 278 K CB -1.621 30.759 32.500 -0.200 0.000 1.535 278 K HN 0.293 nan 8.250 nan 0.000 0.444 279 C N 1.671 120.826 119.300 -0.242 0.000 2.463 279 C HA 0.161 4.623 4.460 0.003 0.000 0.380 279 C C 0.797 175.769 174.990 -0.031 0.000 1.264 279 C CA -0.728 58.226 59.018 -0.107 0.000 2.161 279 C CB 0.568 28.339 27.740 0.052 0.000 2.515 279 C HN 0.351 nan 8.230 nan 0.000 0.565 280 E N 2.456 122.671 120.200 0.026 0.000 2.223 280 E HA 0.241 4.592 4.350 0.003 0.000 0.282 280 E C -0.533 176.303 176.600 0.393 0.000 1.046 280 E CA -0.229 56.307 56.400 0.228 0.000 0.857 280 E CB 1.194 31.104 29.700 0.349 0.000 1.055 280 E HN 0.462 nan 8.360 nan 0.000 0.409 281 L N 4.464 125.905 121.223 0.363 0.000 2.307 281 L HA 0.326 4.668 4.340 0.003 0.000 0.282 281 L C -1.426 175.621 176.870 0.295 0.000 1.051 281 L CA -0.419 54.650 54.840 0.382 0.000 0.804 281 L CB 0.423 42.656 42.059 0.289 0.000 1.197 281 L HN 0.303 nan 8.230 nan 0.000 0.431 282 Y N 5.040 125.646 120.300 0.509 0.000 2.442 282 Y HA 0.630 5.182 4.550 0.002 0.000 0.344 282 Y C -0.524 175.803 175.900 0.713 0.000 0.976 282 Y CA -0.546 57.941 58.100 0.646 0.000 1.040 282 Y CB 1.861 40.729 38.460 0.681 0.000 1.228 282 Y HN 0.399 nan 8.280 nan 0.000 0.451 283 I N 3.297 124.387 120.570 0.867 0.000 2.447 283 I HA 0.452 4.623 4.170 0.003 0.000 0.287 283 I C -1.232 175.159 176.117 0.457 0.000 1.023 283 I CA -0.521 61.131 61.300 0.585 0.000 1.083 283 I CB 1.555 39.764 38.000 0.349 0.000 1.245 283 I HN 0.588 nan 8.210 nan 0.000 0.434 284 C N 5.678 125.194 119.300 0.359 0.000 2.516 284 C HA 0.929 5.391 4.460 0.003 0.000 0.338 284 C C 0.392 175.378 174.990 -0.006 0.000 1.132 284 C CA 0.713 59.749 59.018 0.032 0.000 1.310 284 C CB 0.029 27.690 27.740 -0.132 0.000 1.898 284 C HN 1.119 nan 8.230 nan 0.000 0.452 285 G N 4.420 113.080 108.800 -0.232 0.000 2.250 285 G HA2 0.066 4.028 3.960 0.003 0.000 0.189 285 G HA3 0.066 4.028 3.960 0.003 0.000 0.189 285 G C -0.752 173.922 174.900 -0.376 0.000 1.298 285 G CA -0.640 44.239 45.100 -0.368 0.000 1.246 285 G HN 0.929 nan 8.290 nan 0.000 0.513 286 H N 1.925 120.872 119.070 -0.206 0.000 2.897 286 H HA 0.134 4.691 4.556 0.003 0.000 0.347 286 H C 1.746 177.012 175.328 -0.104 0.000 1.068 286 H CA 1.240 57.188 56.048 -0.167 0.000 1.426 286 H CB 1.378 31.044 29.762 -0.160 0.000 1.410 286 H HN 0.702 nan 8.280 nan 0.000 0.597 287 K N 0.675 121.091 120.400 0.025 0.000 2.288 287 K HA -0.039 4.283 4.320 0.003 0.000 0.201 287 K C 1.475 178.119 176.600 0.073 0.000 1.048 287 K CA 1.222 57.532 56.287 0.039 0.000 0.956 287 K CB 0.189 32.708 32.500 0.032 0.000 0.746 287 K HN 0.176 nan 8.250 nan 0.000 0.461 288 S N 1.375 117.107 115.700 0.053 0.000 2.447 288 S HA -0.002 4.469 4.470 0.003 0.000 0.233 288 S C 1.764 176.391 174.600 0.045 0.000 1.006 288 S CA 0.952 59.170 58.200 0.030 0.000 0.957 288 S CB -0.412 62.766 63.200 -0.038 0.000 0.773 288 S HN 0.292 nan 8.310 nan 0.000 0.507 289 I N 1.432 122.031 120.570 0.048 0.000 2.226 289 I HA -0.212 3.960 4.170 0.003 0.000 0.245 289 I C 2.666 178.821 176.117 0.063 0.000 1.100 289 I CA 1.064 62.392 61.300 0.045 0.000 1.374 289 I CB -0.415 37.629 38.000 0.072 0.000 1.057 289 I HN 0.194 nan 8.210 nan 0.000 0.413 290 R N 0.271 120.827 120.500 0.093 0.000 2.154 290 R HA -0.259 4.083 4.340 0.003 0.000 0.236 290 R C 2.437 178.761 176.300 0.039 0.000 1.121 290 R CA 2.399 58.544 56.100 0.075 0.000 0.915 290 R CB -0.843 29.517 30.300 0.099 0.000 0.856 290 R HN 0.278 nan 8.270 nan 0.000 0.431 291 Y N 0.651 120.950 120.300 -0.002 0.000 2.145 291 Y HA -0.181 4.371 4.550 0.003 0.000 0.286 291 Y C 2.470 178.358 175.900 -0.021 0.000 1.145 291 Y CA 1.498 59.592 58.100 -0.010 0.000 1.148 291 Y CB -0.041 38.410 38.460 -0.016 0.000 0.981 291 Y HN 0.006 nan 8.280 nan 0.000 0.507 292 K N -0.611 119.853 120.400 0.106 0.000 2.211 292 K HA -0.098 4.223 4.320 0.003 0.000 0.203 292 K C 1.841 178.438 176.600 -0.005 0.000 1.050 292 K CA 1.125 57.423 56.287 0.019 0.000 0.945 292 K CB -0.171 32.302 32.500 -0.045 0.000 0.732 292 K HN 0.188 nan 8.250 nan 0.000 0.451 293 V N 0.868 120.767 119.914 -0.024 0.000 2.500 293 V HA -0.141 3.980 4.120 0.003 0.000 0.243 293 V C 2.208 178.308 176.094 0.010 0.000 1.039 293 V CA 0.913 63.182 62.300 -0.050 0.000 1.053 293 V CB -0.150 31.637 31.823 -0.059 0.000 0.695 293 V HN 0.265 nan 8.190 nan 0.000 0.463 294 M N 0.144 119.729 119.600 -0.025 0.000 2.213 294 M HA -0.181 4.301 4.480 0.003 0.000 0.263 294 M C 1.984 178.262 176.300 -0.036 0.000 1.062 294 M CA 1.859 57.122 55.300 -0.063 0.000 1.105 294 M CB -1.209 31.305 32.600 -0.142 0.000 1.385 294 M HN 0.458 nan 8.290 nan 0.000 0.417 295 D N 0.545 120.944 120.400 -0.002 0.000 2.144 295 D HA -0.108 4.534 4.640 0.003 0.000 0.199 295 D C 1.892 178.233 176.300 0.069 0.000 0.984 295 D CA 1.038 55.062 54.000 0.039 0.000 0.834 295 D CB 0.046 40.888 40.800 0.070 0.000 0.955 295 D HN 0.369 nan 8.370 nan 0.000 0.465 296 I N 0.108 120.732 120.570 0.089 0.000 2.226 296 I HA -0.225 3.947 4.170 0.003 0.000 0.245 296 I C 2.133 178.298 176.117 0.080 0.000 1.100 296 I CA 0.754 62.120 61.300 0.109 0.000 1.374 296 I CB -0.246 37.839 38.000 0.142 0.000 1.057 296 I HN 0.135 nan 8.210 nan 0.000 0.413 297 L N 0.257 121.502 121.223 0.038 0.000 2.291 297 L HA -0.116 4.226 4.340 0.003 0.000 0.214 297 L C 2.172 179.049 176.870 0.011 0.000 1.120 297 L CA 1.067 55.892 54.840 -0.025 0.000 0.799 297 L CB -0.536 41.407 42.059 -0.194 0.000 0.925 297 L HN 0.196 nan 8.230 nan 0.000 0.446 298 K N 0.366 120.774 120.400 0.014 0.000 2.400 298 K HA 0.110 4.431 4.320 0.003 0.000 0.194 298 K C 1.273 177.893 176.600 0.033 0.000 1.033 298 K CA 0.298 56.596 56.287 0.019 0.000 1.021 298 K CB 0.175 32.679 32.500 0.007 0.000 0.808 298 K HN 0.343 nan 8.250 nan 0.000 0.505 306 K N -0.600 119.806 120.400 0.011 0.000 3.529 306 K HA -0.186 4.135 4.320 0.003 0.000 0.313 306 K C 0.572 177.177 176.600 0.009 0.000 1.316 306 K CA 1.914 58.203 56.287 0.003 0.000 0.988 306 K CB -1.306 31.191 32.500 -0.005 0.000 1.252 306 K HN 0.711 nan 8.250 nan 0.000 0.438 307 K N 0.593 121.017 120.400 0.039 0.000 2.493 307 K HA 0.156 4.477 4.320 0.003 0.000 0.207 307 K C 1.212 177.880 176.600 0.115 0.000 1.033 307 K CA -0.155 56.175 56.287 0.073 0.000 1.161 307 K CB 0.326 32.907 32.500 0.136 0.000 0.873 307 K HN 0.112 nan 8.250 nan 0.000 0.491 308 K N 0.941 121.368 120.400 0.046 0.000 2.296 308 K HA -0.017 4.305 4.320 0.003 0.000 0.200 308 K C 1.391 177.969 176.600 -0.036 0.000 1.048 308 K CA 0.757 57.051 56.287 0.013 0.000 0.966 308 K CB 0.191 32.684 32.500 -0.012 0.000 0.754 308 K HN 0.072 nan 8.250 nan 0.000 0.466 309 K N 0.568 120.946 120.400 -0.036 0.000 2.283 309 K HA -0.053 4.269 4.320 0.003 0.000 0.202 309 K C 1.664 178.212 176.600 -0.087 0.000 1.048 309 K CA 0.791 57.032 56.287 -0.078 0.000 0.948 309 K CB 0.136 32.612 32.500 -0.040 0.000 0.742 309 K HN 0.066 nan 8.250 nan 0.000 0.458 310 R N 0.407 120.910 120.500 0.005 0.000 2.317 310 R HA 0.090 4.432 4.340 0.003 0.000 0.208 310 R C -0.238 176.161 176.300 0.165 0.000 0.914 310 R CA 0.113 56.276 56.100 0.104 0.000 1.060 310 R CB 0.651 31.006 30.300 0.092 0.000 1.015 310 R HN -0.095 nan 8.270 nan 0.000 0.498 311 V N 1.963 121.883 119.914 0.011 0.000 2.370 311 V HA 0.253 4.375 4.120 0.003 0.000 0.283 311 V C -0.219 175.782 176.094 -0.155 0.000 1.023 311 V CA -0.679 61.638 62.300 0.027 0.000 0.857 311 V CB 1.536 33.381 31.823 0.037 0.000 0.985 311 V HN 0.202 nan 8.190 nan 0.000 0.443 312 H N 3.185 122.236 119.070 -0.030 0.000 2.609 312 H HA 0.637 5.195 4.556 0.003 0.000 0.344 312 H C -1.239 174.372 175.328 0.472 0.000 1.040 312 H CA -0.530 55.576 56.048 0.097 0.000 1.216 312 H CB 2.539 32.116 29.762 -0.307 0.000 1.529 312 H HN 0.439 nan 8.280 nan 0.000 0.519 313 V N 2.759 123.003 119.914 0.550 0.000 2.588 313 V HA 0.232 4.353 4.120 0.003 0.000 0.304 313 V C 0.021 176.228 176.094 0.188 0.000 1.042 313 V CA -0.684 61.844 62.300 0.380 0.000 0.877 313 V CB 2.350 34.292 31.823 0.198 0.000 0.996 313 V HN 0.789 nan 8.190 nan 0.000 0.425 314 E N 3.071 123.176 120.200 -0.158 0.000 2.761 314 E HA 0.477 4.829 4.350 0.003 0.000 0.266 314 E C -1.046 175.475 176.600 -0.131 0.000 1.097 314 E CA -0.293 55.941 56.400 -0.277 0.000 0.773 314 E CB 1.772 31.017 29.700 -0.759 0.000 1.453 314 E HN 0.707 nan 8.360 nan 0.000 0.388 315 V N 1.028 120.930 119.914 -0.019 0.000 2.713 315 V HA 0.806 4.927 4.120 0.003 0.000 0.307 315 V C -0.607 175.513 176.094 0.045 0.000 1.052 315 V CA -0.389 61.873 62.300 -0.063 0.000 0.967 315 V CB 0.545 32.344 31.823 -0.040 0.000 1.019 315 V HN 0.527 nan 8.190 nan 0.000 0.459 316 Y N 0.000 120.240 120.300 -0.100 0.000 2.660 316 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 316 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 316 Y CB 0.000 38.388 38.460 -0.120 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758