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 2e4f_1_A DATA FIRST_RESID 55 DATA SEQUENCE IQRYVRKDGK CNVHHGNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXAET DATA SEQUENCE LVFSTHAVIS MRDGKLCLMF RVGDLRXXXI VEASIRAKLI KSKQTSEGEF DATA SEQUENCE IPLNQTDINV GYYTGDDRLF LVSPLIISHE INQQSPFWEI SKAQLPKEEL DATA SEQUENCE EIVVILEGMV EATGMTCQAR SSYITSEILW GYRFTPVLTL XXGFYEVDYN DATA SEQUENCE SFHETYETST PSLSAKELAE LANRAE 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 55 I HA 0.000 nan 4.170 nan 0.000 0.288 55 I C 0.000 176.097 176.117 -0.034 0.000 1.063 55 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 55 I CB 0.000 38.005 38.000 0.008 0.000 1.214 56 Q N 6.816 126.573 119.800 -0.072 0.000 2.296 56 Q HA 0.320 4.661 4.340 0.001 0.000 0.263 56 Q C -0.109 175.837 176.000 -0.089 0.000 1.026 56 Q CA -0.065 55.626 55.803 -0.187 0.000 0.912 56 Q CB 0.694 29.188 28.738 -0.406 0.000 1.198 56 Q HN 0.592 nan 8.270 nan 0.000 0.407 57 R N 2.786 123.273 120.500 -0.022 0.000 2.500 57 R HA 0.183 4.523 4.340 0.001 0.000 0.277 57 R C -0.197 176.283 176.300 0.299 0.000 1.026 57 R CA -0.559 55.637 56.100 0.159 0.000 1.058 57 R CB 0.326 30.690 30.300 0.107 0.000 1.078 57 R HN 0.727 nan 8.270 nan 0.000 0.509 58 Y N 1.925 122.458 120.300 0.388 0.000 2.243 58 Y HA 0.116 4.667 4.550 0.002 0.000 0.293 58 Y C 0.147 176.207 175.900 0.267 0.000 1.124 58 Y CA 0.907 59.269 58.100 0.437 0.000 1.159 58 Y CB 0.811 39.435 38.460 0.274 0.000 1.008 58 Y HN 0.276 nan 8.280 nan 0.000 0.527 59 V N 2.668 122.749 119.914 0.278 0.000 2.588 59 V HA 0.383 4.504 4.120 0.001 0.000 0.304 59 V C -0.402 175.755 176.094 0.104 0.000 1.042 59 V CA -1.316 61.086 62.300 0.170 0.000 0.877 59 V CB 1.675 33.634 31.823 0.227 0.000 0.996 59 V HN -0.018 nan 8.190 nan 0.000 0.425 60 R N 2.833 123.372 120.500 0.064 0.000 2.707 60 R HA 0.303 4.643 4.340 0.001 0.000 0.270 60 R C 1.176 177.499 176.300 0.039 0.000 1.083 60 R CA -0.475 55.650 56.100 0.043 0.000 1.182 60 R CB 0.501 30.818 30.300 0.029 0.000 1.084 60 R HN 0.519 nan 8.270 nan 0.000 0.528 61 K N 1.198 121.614 120.400 0.027 0.000 2.211 61 K HA -0.154 4.166 4.320 0.001 0.000 0.204 61 K C 1.005 177.616 176.600 0.018 0.000 1.047 61 K CA 1.542 57.841 56.287 0.020 0.000 0.935 61 K CB -0.076 32.432 32.500 0.014 0.000 0.728 61 K HN 0.604 nan 8.250 nan 0.000 0.452 62 D N -1.226 119.187 120.400 0.021 0.000 2.339 62 D HA 0.038 4.679 4.640 0.001 0.000 0.217 62 D C 1.158 177.475 176.300 0.028 0.000 1.050 62 D CA 0.823 54.836 54.000 0.021 0.000 0.856 62 D CB 0.310 41.122 40.800 0.019 0.000 0.922 62 D HN 0.239 nan 8.370 nan 0.000 0.518 63 G N 0.426 109.248 108.800 0.037 0.000 2.254 63 G HA2 -0.279 3.682 3.960 0.001 0.000 0.225 63 G HA3 -0.279 3.682 3.960 0.001 0.000 0.225 63 G C 0.238 175.184 174.900 0.077 0.000 1.003 63 G CA -0.066 45.067 45.100 0.054 0.000 0.622 63 G HN 0.421 nan 8.290 nan 0.000 0.507 64 K N 0.770 121.204 120.400 0.057 0.000 2.489 64 K HA 0.357 4.678 4.320 0.001 0.000 0.278 64 K C 0.505 177.134 176.600 0.048 0.000 1.000 64 K CA 0.253 56.571 56.287 0.052 0.000 1.012 64 K CB 0.344 32.864 32.500 0.034 0.000 0.903 64 K HN 0.315 nan 8.250 nan 0.000 0.485 65 C N 2.825 122.147 119.300 0.036 0.000 2.452 65 C HA 0.148 4.608 4.460 0.001 0.000 0.379 65 C C 0.686 175.617 174.990 -0.099 0.000 1.275 65 C CA -0.812 58.180 59.018 -0.044 0.000 2.056 65 C CB -0.344 27.374 27.740 -0.036 0.000 2.506 65 C HN 0.794 nan 8.230 nan 0.000 0.560 66 N N 0.950 119.542 118.700 -0.179 0.000 2.920 66 N HA 0.309 5.050 4.740 0.001 0.000 0.310 66 N C -0.763 174.707 175.510 -0.067 0.000 1.384 66 N CA -0.157 52.846 53.050 -0.079 0.000 1.083 66 N CB 0.407 38.861 38.487 -0.054 0.000 1.389 66 N HN 0.422 nan 8.380 nan 0.000 0.521 67 V N 0.619 120.449 119.914 -0.140 0.000 2.581 67 V HA 0.250 4.371 4.120 0.001 0.000 0.303 67 V C -0.583 175.379 176.094 -0.221 0.000 1.041 67 V CA -0.694 61.515 62.300 -0.150 0.000 0.907 67 V CB 1.717 33.379 31.823 -0.268 0.000 0.994 67 V HN 0.385 nan 8.190 nan 0.000 0.442 68 H N 3.238 122.140 119.070 -0.280 0.000 2.638 68 H HA 0.489 5.046 4.556 0.001 0.000 0.317 68 H C -0.354 174.831 175.328 -0.238 0.000 1.006 68 H CA -0.459 55.406 56.048 -0.306 0.000 1.222 68 H CB 0.491 30.065 29.762 -0.315 0.000 1.419 68 H HN 0.638 nan 8.280 nan 0.000 0.489 69 H N 2.592 121.663 119.070 0.001 0.000 2.690 69 H HA 0.450 5.007 4.556 0.001 0.000 0.314 69 H C 0.477 175.895 175.328 0.150 0.000 1.069 69 H CA -0.222 55.947 56.048 0.202 0.000 1.436 69 H CB 1.228 31.071 29.762 0.136 0.000 1.462 69 H HN 0.816 nan 8.280 nan 0.000 0.511 70 G N 3.462 112.501 108.800 0.398 0.000 2.719 70 G HA2 0.139 4.099 3.960 0.001 0.000 0.298 70 G HA3 0.139 4.099 3.960 0.001 0.000 0.298 70 G C -0.195 174.880 174.900 0.292 0.000 1.433 70 G CA -0.773 44.473 45.100 0.243 0.000 1.034 70 G HN 0.456 nan 8.290 nan 0.000 0.517 203 E N 2.240 122.403 120.200 -0.063 0.000 1.979 203 E HA 0.213 4.564 4.350 0.001 0.000 0.285 203 E C 0.999 177.569 176.600 -0.050 0.000 1.188 203 E CA 0.387 56.740 56.400 -0.078 0.000 1.214 203 E CB 0.116 29.781 29.700 -0.058 0.000 1.210 203 E HN 0.711 nan 8.360 nan 0.000 0.477 204 T N -1.634 112.880 114.554 -0.066 0.000 3.022 204 T HA 0.128 4.479 4.350 0.001 0.000 0.250 204 T C 1.164 175.850 174.700 -0.023 0.000 1.060 204 T CA -0.090 62.018 62.100 0.014 0.000 1.013 204 T CB 0.129 69.019 68.868 0.038 0.000 0.982 204 T HN 0.241 nan 8.240 nan 0.000 0.508 205 L N 1.520 122.565 121.223 -0.296 0.000 2.872 205 L HA 0.369 4.710 4.340 0.001 0.000 0.245 205 L C 1.544 178.038 176.870 -0.626 0.000 1.211 205 L CA -0.260 54.110 54.840 -0.783 0.000 1.013 205 L CB 0.400 41.971 42.059 -0.813 0.000 1.326 205 L HN 0.101 nan 8.230 nan 0.000 0.525 206 V N -1.196 118.548 119.914 -0.283 0.000 2.374 206 V HA 0.042 4.163 4.120 0.001 0.000 0.241 206 V C 0.569 176.518 176.094 -0.241 0.000 1.034 206 V CA 1.119 63.213 62.300 -0.343 0.000 1.037 206 V CB -0.246 31.309 31.823 -0.446 0.000 0.682 206 V HN 0.113 nan 8.190 nan 0.000 0.463 207 F N 0.181 120.334 119.950 0.338 0.000 2.551 207 F HA 0.543 5.070 4.527 0.001 0.000 0.316 207 F C 0.606 176.831 175.800 0.707 0.000 1.089 207 F CA -0.824 57.459 58.000 0.471 0.000 0.915 207 F CB 1.603 40.751 39.000 0.245 0.000 1.186 207 F HN -0.060 nan 8.300 nan 0.000 0.456 208 S N -0.261 115.921 115.700 0.805 0.000 2.572 208 S HA 0.005 4.476 4.470 0.001 0.000 0.279 208 S C 1.034 176.093 174.600 0.766 0.000 1.341 208 S CA -0.073 58.571 58.200 0.740 0.000 1.043 208 S CB 1.388 64.784 63.200 0.327 0.000 0.887 208 S HN 0.847 nan 8.310 nan 0.000 0.516 209 T N 1.511 116.438 114.554 0.621 0.000 2.788 209 T HA -0.047 4.304 4.350 0.001 0.000 0.268 209 T C 0.263 175.001 174.700 0.065 0.000 1.044 209 T CA 1.381 63.508 62.100 0.045 0.000 1.139 209 T CB -0.557 68.039 68.868 -0.452 0.000 0.867 209 T HN 0.822 nan 8.240 nan 0.000 0.454 210 H N -1.090 118.237 119.070 0.427 0.000 2.797 210 H HA 0.737 5.294 4.556 0.002 0.000 0.362 210 H C -0.424 174.940 175.328 0.060 0.000 1.183 210 H CA -0.801 55.385 56.048 0.230 0.000 1.197 210 H CB 1.858 31.632 29.762 0.020 0.000 1.835 210 H HN 0.259 nan 8.280 nan 0.000 0.567 211 A N 0.756 123.503 122.820 -0.122 0.000 2.386 211 A HA 0.753 5.074 4.320 0.001 0.000 0.308 211 A C -0.730 176.748 177.584 -0.177 0.000 1.128 211 A CA -0.485 51.425 52.037 -0.213 0.000 0.789 211 A CB 1.140 19.771 19.000 -0.614 0.000 1.325 211 A HN 0.621 nan 8.150 nan 0.000 0.437 212 V N -1.592 118.229 119.914 -0.155 0.000 3.141 212 V HA 0.845 4.966 4.120 0.001 0.000 0.312 212 V C -0.935 175.011 176.094 -0.247 0.000 1.157 212 V CA -0.849 61.298 62.300 -0.254 0.000 1.041 212 V CB 1.772 33.386 31.823 -0.348 0.000 1.071 212 V HN 0.752 nan 8.190 nan 0.000 0.441 213 I N 2.709 123.070 120.570 -0.348 0.000 2.468 213 I HA 0.769 4.939 4.170 0.001 0.000 0.285 213 I C -0.178 175.601 176.117 -0.564 0.000 1.039 213 I CA 0.032 61.031 61.300 -0.500 0.000 1.074 213 I CB 1.842 39.383 38.000 -0.764 0.000 1.228 213 I HN 1.131 nan 8.210 nan 0.000 0.436 214 S N 5.776 121.233 115.700 -0.406 0.000 2.703 214 S HA 0.594 5.065 4.470 0.001 0.000 0.273 214 S C -1.045 173.421 174.600 -0.224 0.000 1.178 214 S CA -1.140 56.862 58.200 -0.331 0.000 0.838 214 S CB 1.667 64.715 63.200 -0.254 0.000 1.178 214 S HN 0.291 nan 8.310 nan 0.000 0.494 215 M N 1.760 121.264 119.600 -0.160 0.000 2.180 215 M HA 0.511 4.991 4.480 0.001 0.000 0.358 215 M C -0.021 176.230 176.300 -0.083 0.000 1.233 215 M CA 0.224 55.460 55.300 -0.106 0.000 1.114 215 M CB 0.635 33.192 32.600 -0.071 0.000 1.594 215 M HN 0.879 nan 8.290 nan 0.000 0.467 216 R N 2.614 123.073 120.500 -0.070 0.000 2.510 216 R HA 0.209 4.549 4.340 0.001 0.000 0.287 216 R C -1.111 175.162 176.300 -0.044 0.000 1.084 216 R CA -0.199 55.868 56.100 -0.055 0.000 0.934 216 R CB 1.062 31.326 30.300 -0.060 0.000 1.201 216 R HN 0.815 nan 8.270 nan 0.000 0.431 217 D N 3.659 124.039 120.400 -0.033 0.000 2.689 217 D HA -0.185 4.456 4.640 0.001 0.000 0.237 217 D C 0.640 176.927 176.300 -0.022 0.000 1.148 217 D CA 1.823 55.807 54.000 -0.026 0.000 0.656 217 D CB -0.953 39.831 40.800 -0.027 0.000 1.050 217 D HN 1.112 nan 8.370 nan 0.000 0.426 218 G N -0.395 108.393 108.800 -0.020 0.000 2.168 218 G HA2 -0.369 3.591 3.960 0.001 0.000 0.263 218 G HA3 -0.369 3.591 3.960 0.001 0.000 0.263 218 G C 0.206 175.099 174.900 -0.012 0.000 0.977 218 G CA 1.042 46.135 45.100 -0.013 0.000 0.659 218 G HN 0.517 nan 8.290 nan 0.000 0.533 219 K N -0.779 119.605 120.400 -0.026 0.000 2.378 219 K HA 0.644 4.965 4.320 0.001 0.000 0.252 219 K C -0.428 176.138 176.600 -0.056 0.000 0.931 219 K CA -1.158 55.113 56.287 -0.026 0.000 0.794 219 K CB 2.341 34.823 32.500 -0.029 0.000 1.181 219 K HN 0.077 nan 8.250 nan 0.000 0.425 220 L N 2.934 124.125 121.223 -0.054 0.000 2.410 220 L HA 0.188 4.529 4.340 0.001 0.000 0.273 220 L C -1.163 175.628 176.870 -0.132 0.000 1.144 220 L CA 0.358 55.129 54.840 -0.116 0.000 0.863 220 L CB 0.064 42.064 42.059 -0.099 0.000 1.140 220 L HN 0.695 nan 8.230 nan 0.000 0.463 221 C N 5.060 124.255 119.300 -0.175 0.000 2.547 221 C HA 0.488 4.949 4.460 0.001 0.000 0.313 221 C C -0.291 174.605 174.990 -0.158 0.000 1.191 221 C CA -1.318 57.612 59.018 -0.146 0.000 1.474 221 C CB 1.176 28.850 27.740 -0.110 0.000 2.081 221 C HN 0.765 nan 8.230 nan 0.000 0.476 222 L N 3.615 124.789 121.223 -0.082 0.000 2.290 222 L HA 0.695 5.035 4.340 0.001 0.000 0.284 222 L C -0.376 176.499 176.870 0.008 0.000 1.078 222 L CA 0.637 55.440 54.840 -0.062 0.000 0.815 222 L CB 0.106 42.191 42.059 0.044 0.000 1.162 222 L HN 0.748 nan 8.230 nan 0.000 0.435 223 M N 6.017 125.622 119.600 0.008 0.000 2.550 223 M HA 0.602 5.083 4.480 0.001 0.000 0.292 223 M C -1.350 175.074 176.300 0.207 0.000 1.221 223 M CA -0.509 54.807 55.300 0.027 0.000 0.873 223 M CB 2.299 34.937 32.600 0.064 0.000 1.727 223 M HN 0.577 nan 8.290 nan 0.000 0.459 224 F N -0.950 119.014 119.950 0.023 0.000 2.693 224 F HA 0.820 5.347 4.527 0.001 0.000 0.309 224 F C -1.377 174.240 175.800 -0.305 0.000 1.129 224 F CA -1.163 56.810 58.000 -0.045 0.000 0.948 224 F CB 1.451 40.372 39.000 -0.132 0.000 1.315 224 F HN 0.556 nan 8.300 nan 0.000 0.447 225 R N 1.438 121.757 120.500 -0.301 0.000 2.540 225 R HA 0.864 5.204 4.340 0.001 0.000 0.287 225 R C -2.031 174.296 176.300 0.046 0.000 0.980 225 R CA -0.707 55.099 56.100 -0.491 0.000 0.966 225 R CB 1.909 31.543 30.300 -1.111 0.000 1.106 225 R HN 0.746 nan 8.270 nan 0.000 0.480 226 V N 3.587 123.518 119.914 0.029 0.000 2.604 226 V HA 0.605 4.725 4.120 0.001 0.000 0.305 226 V C 0.352 176.562 176.094 0.194 0.000 1.043 226 V CA -0.096 62.328 62.300 0.206 0.000 0.888 226 V CB 1.633 33.573 31.823 0.194 0.000 0.995 226 V HN 1.068 nan 8.190 nan 0.000 0.429 227 G N 2.410 111.346 108.800 0.226 0.000 2.667 227 G HA2 0.486 4.447 3.960 0.001 0.000 0.209 227 G HA3 0.486 4.447 3.960 0.001 0.000 0.209 227 G C -0.701 174.188 174.900 -0.019 0.000 1.963 227 G CA 0.264 45.485 45.100 0.201 0.000 0.728 227 G HN 0.596 nan 8.290 nan 0.000 0.807 228 D N -1.961 118.355 120.400 -0.139 0.000 2.808 228 D HA 0.071 4.712 4.640 0.001 0.000 0.294 228 D C -0.078 176.074 176.300 -0.246 0.000 1.278 228 D CA -0.615 53.272 54.000 -0.188 0.000 0.756 228 D CB 1.231 41.921 40.800 -0.183 0.000 1.271 228 D HN 0.090 nan 8.370 nan 0.000 0.425 229 L N 1.318 122.413 121.223 -0.212 0.000 2.599 229 L HA 0.164 4.505 4.340 0.001 0.000 0.230 229 L C 0.623 177.348 176.870 -0.242 0.000 1.141 229 L CA 0.691 55.408 54.840 -0.206 0.000 0.877 229 L CB -0.309 41.662 42.059 -0.147 0.000 1.009 229 L HN 0.425 nan 8.230 nan 0.000 0.447 235 V N 3.530 123.485 119.914 0.068 0.000 2.416 235 V HA 0.361 4.482 4.120 0.001 0.000 0.260 235 V C 1.657 177.785 176.094 0.056 0.000 1.018 235 V CA 1.778 64.113 62.300 0.060 0.000 1.120 235 V CB -1.142 30.707 31.823 0.044 0.000 1.081 235 V HN 0.976 nan 8.190 nan 0.000 0.474 236 E N 2.556 122.794 120.200 0.063 0.000 2.416 236 E HA -0.169 4.182 4.350 0.001 0.000 0.249 236 E C 0.371 177.011 176.600 0.066 0.000 1.124 236 E CA 0.769 57.205 56.400 0.060 0.000 0.732 236 E CB -1.790 27.939 29.700 0.049 0.000 1.286 236 E HN 2.004 nan 8.360 nan 0.000 0.394 237 A N 0.784 123.649 122.820 0.075 0.000 2.444 237 A HA 0.607 4.928 4.320 0.001 0.000 0.287 237 A C 0.808 178.445 177.584 0.089 0.000 1.195 237 A CA 0.711 52.794 52.037 0.077 0.000 0.858 237 A CB -0.085 18.959 19.000 0.075 0.000 1.117 237 A HN 1.939 nan 8.150 nan 0.000 0.521 238 S N 2.853 118.609 115.700 0.094 0.000 2.526 238 S HA 0.768 5.239 4.470 0.001 0.000 0.293 238 S C -0.564 174.114 174.600 0.130 0.000 1.092 238 S CA -0.686 57.579 58.200 0.108 0.000 0.980 238 S CB 1.329 64.591 63.200 0.103 0.000 1.048 238 S HN 0.787 nan 8.310 nan 0.000 0.483 239 I N 2.114 122.773 120.570 0.149 0.000 2.530 239 I HA 0.664 4.834 4.170 0.001 0.000 0.297 239 I C -0.872 175.346 176.117 0.169 0.000 1.011 239 I CA -0.944 60.467 61.300 0.186 0.000 1.107 239 I CB 1.504 39.645 38.000 0.235 0.000 1.285 239 I HN 0.830 nan 8.210 nan 0.000 0.436 240 R N 5.637 126.229 120.500 0.154 0.000 2.698 240 R HA 0.818 5.159 4.340 0.001 0.000 0.275 240 R C -1.614 174.741 176.300 0.092 0.000 1.001 240 R CA -1.026 55.139 56.100 0.108 0.000 0.896 240 R CB 2.021 32.356 30.300 0.058 0.000 1.218 240 R HN 0.609 nan 8.270 nan 0.000 0.462 241 A N 2.403 125.265 122.820 0.071 0.000 2.393 241 A HA 0.658 4.978 4.320 0.001 0.000 0.306 241 A C -1.086 176.490 177.584 -0.014 0.000 1.050 241 A CA -0.871 51.189 52.037 0.039 0.000 0.724 241 A CB 1.474 20.542 19.000 0.113 0.000 1.248 241 A HN 0.488 nan 8.150 nan 0.000 0.424 242 K N 1.946 122.325 120.400 -0.035 0.000 2.375 242 K HA 0.488 4.808 4.320 0.001 0.000 0.249 242 K C -1.549 175.020 176.600 -0.052 0.000 0.942 242 K CA -0.750 55.504 56.287 -0.055 0.000 0.806 242 K CB 2.559 35.025 32.500 -0.058 0.000 1.227 242 K HN 0.540 nan 8.250 nan 0.000 0.430 243 L N 4.109 125.283 121.223 -0.081 0.000 2.287 243 L HA 0.486 4.827 4.340 0.001 0.000 0.287 243 L C -0.686 176.134 176.870 -0.084 0.000 1.022 243 L CA -0.518 54.268 54.840 -0.091 0.000 0.814 243 L CB 0.563 42.490 42.059 -0.221 0.000 1.217 243 L HN 0.612 nan 8.230 nan 0.000 0.420 244 I N 6.382 126.920 120.570 -0.053 0.000 2.359 244 I HA 0.390 4.561 4.170 0.001 0.000 0.294 244 I C -0.372 175.719 176.117 -0.043 0.000 0.987 244 I CA -0.385 60.884 61.300 -0.053 0.000 1.225 244 I CB 1.458 39.432 38.000 -0.043 0.000 1.366 244 I HN 0.633 nan 8.210 nan 0.000 0.466 245 K N 2.896 123.262 120.400 -0.057 0.000 2.685 245 K HA 0.462 4.783 4.320 0.001 0.000 0.290 245 K C -1.614 174.942 176.600 -0.073 0.000 1.018 245 K CA -0.893 55.368 56.287 -0.043 0.000 0.860 245 K CB 1.118 33.595 32.500 -0.038 0.000 1.498 245 K HN 0.327 nan 8.250 nan 0.000 0.390 246 S N 0.720 116.390 115.700 -0.048 0.000 2.585 246 S HA 0.543 5.013 4.470 0.001 0.000 0.277 246 S C -1.015 173.544 174.600 -0.068 0.000 1.241 246 S CA -0.760 57.369 58.200 -0.119 0.000 1.041 246 S CB 0.734 63.961 63.200 0.044 0.000 0.987 246 S HN 0.659 nan 8.310 nan 0.000 0.512 247 K N 1.102 121.406 120.400 -0.160 0.000 2.587 247 K HA 0.356 4.677 4.320 0.001 0.000 0.276 247 K C -1.892 174.697 176.600 -0.018 0.000 0.956 247 K CA -0.905 55.363 56.287 -0.030 0.000 0.857 247 K CB 1.301 33.776 32.500 -0.042 0.000 1.431 247 K HN 0.552 nan 8.250 nan 0.000 0.420 248 Q N 2.178 122.031 119.800 0.089 0.000 2.307 248 Q HA 0.246 4.586 4.340 0.001 0.000 0.262 248 Q C -0.584 175.445 176.000 0.049 0.000 0.961 248 Q CA -0.582 55.288 55.803 0.112 0.000 0.882 248 Q CB 1.663 30.500 28.738 0.164 0.000 1.264 248 Q HN 0.763 nan 8.270 nan 0.000 0.446 249 T N 0.149 114.719 114.554 0.028 0.000 2.766 249 T HA 0.089 4.439 4.350 0.001 0.000 0.295 249 T C 1.256 175.972 174.700 0.026 0.000 1.024 249 T CA 0.021 62.130 62.100 0.015 0.000 1.018 249 T CB 1.008 69.877 68.868 0.002 0.000 1.002 249 T HN 0.698 nan 8.240 nan 0.000 0.532 250 S N -0.099 115.613 115.700 0.020 0.000 2.469 250 S HA -0.083 4.388 4.470 0.001 0.000 0.238 250 S C 1.280 175.893 174.600 0.021 0.000 0.998 250 S CA 0.658 58.871 58.200 0.022 0.000 0.957 250 S CB -0.580 62.631 63.200 0.019 0.000 0.764 250 S HN 0.803 nan 8.310 nan 0.000 0.514 251 E N 1.193 121.405 120.200 0.019 0.000 2.511 251 E HA 0.316 4.667 4.350 0.001 0.000 0.196 251 E C 1.385 177.999 176.600 0.025 0.000 1.066 251 E CA 0.507 56.918 56.400 0.018 0.000 0.871 251 E CB -0.529 29.178 29.700 0.013 0.000 0.863 251 E HN 0.638 nan 8.360 nan 0.000 0.520 252 G N 1.037 109.857 108.800 0.033 0.000 2.141 252 G HA2 -0.350 3.610 3.960 0.001 0.000 0.242 252 G HA3 -0.350 3.610 3.960 0.001 0.000 0.242 252 G C 0.019 174.957 174.900 0.064 0.000 0.982 252 G CA 0.211 45.338 45.100 0.044 0.000 0.662 252 G HN 0.350 nan 8.290 nan 0.000 0.527 253 E N -0.107 120.129 120.200 0.059 0.000 2.229 253 E HA 0.537 4.887 4.350 0.001 0.000 0.283 253 E C -0.563 176.103 176.600 0.110 0.000 1.030 253 E CA -1.077 55.367 56.400 0.072 0.000 0.836 253 E CB 0.340 30.058 29.700 0.030 0.000 1.068 253 E HN 0.207 nan 8.360 nan 0.000 0.401 254 F N 6.208 126.156 119.950 -0.004 0.000 2.411 254 F HA 0.365 4.892 4.527 0.001 0.000 0.355 254 F C -0.734 175.062 175.800 -0.006 0.000 1.117 254 F CA -0.691 57.306 58.000 -0.005 0.000 1.139 254 F CB 0.442 39.440 39.000 -0.004 0.000 1.120 254 F HN 0.373 nan 8.300 nan 0.000 0.493 255 I N 10.043 130.187 120.570 -0.710 0.000 2.306 255 I HA 0.200 4.371 4.170 0.001 0.000 0.288 255 I C -1.635 173.909 176.117 -0.956 0.000 1.036 255 I CA -1.889 59.048 61.300 -0.605 0.000 1.221 255 I CB 1.379 39.189 38.000 -0.317 0.000 1.385 255 I HN 0.532 nan 8.210 nan 0.000 0.472 256 P HA -0.151 nan 4.420 nan 0.000 0.215 256 P C 0.161 177.297 177.300 -0.274 0.000 1.163 256 P CA 1.331 64.145 63.100 -0.476 0.000 0.894 256 P CB 0.339 31.958 31.700 -0.135 0.000 0.791 257 L N -1.601 119.498 121.223 -0.207 0.000 2.529 257 L HA 0.414 4.755 4.340 0.001 0.000 0.260 257 L C -0.982 175.812 176.870 -0.128 0.000 0.997 257 L CA -0.769 53.992 54.840 -0.132 0.000 0.885 257 L CB 0.881 42.894 42.059 -0.078 0.000 1.185 257 L HN -0.226 nan 8.230 nan 0.000 0.442 258 N N 2.655 121.273 118.700 -0.136 0.000 2.473 258 N HA 0.362 5.102 4.740 0.001 0.000 0.291 258 N C -1.163 174.291 175.510 -0.094 0.000 1.083 258 N CA -0.150 52.830 53.050 -0.116 0.000 0.951 258 N CB 1.320 39.732 38.487 -0.125 0.000 1.164 258 N HN 0.540 nan 8.380 nan 0.000 0.480 259 Q N 0.822 120.572 119.800 -0.084 0.000 2.293 259 Q HA 0.398 4.738 4.340 0.001 0.000 0.261 259 Q C -0.822 175.128 176.000 -0.083 0.000 0.960 259 Q CA -0.750 55.006 55.803 -0.079 0.000 0.882 259 Q CB 1.520 30.217 28.738 -0.070 0.000 1.275 259 Q HN 0.712 nan 8.270 nan 0.000 0.445 260 T N -1.016 113.482 114.554 -0.094 0.000 2.848 260 T HA 0.365 4.716 4.350 0.001 0.000 0.285 260 T C -0.475 174.165 174.700 -0.100 0.000 0.995 260 T CA -0.977 61.065 62.100 -0.098 0.000 0.970 260 T CB 1.427 70.224 68.868 -0.118 0.000 0.976 260 T HN 0.326 nan 8.240 nan 0.000 0.441 261 D N 1.377 121.725 120.400 -0.086 0.000 2.399 261 D HA 0.364 5.005 4.640 0.001 0.000 0.241 261 D C -0.318 175.930 176.300 -0.087 0.000 1.133 261 D CA 0.246 54.197 54.000 -0.082 0.000 0.890 261 D CB 0.578 41.329 40.800 -0.082 0.000 1.201 261 D HN 0.523 nan 8.370 nan 0.000 0.432 262 I N 2.791 123.303 120.570 -0.096 0.000 2.420 262 I HA 0.119 4.289 4.170 0.001 0.000 0.282 262 I C -0.258 175.824 176.117 -0.058 0.000 1.019 262 I CA -0.791 60.385 61.300 -0.207 0.000 1.130 262 I CB 1.130 38.971 38.000 -0.265 0.000 1.262 262 I HN 0.311 nan 8.210 nan 0.000 0.454 263 N N 6.258 125.026 118.700 0.113 0.000 2.414 263 N HA 0.011 4.752 4.740 0.001 0.000 0.268 263 N C 0.156 175.861 175.510 0.325 0.000 1.286 263 N CA 0.237 53.431 53.050 0.239 0.000 0.896 263 N CB 0.964 39.610 38.487 0.266 0.000 1.093 263 N HN 0.432 nan 8.380 nan 0.000 0.480 264 V N 1.091 121.141 119.914 0.226 0.000 2.909 264 V HA 0.597 4.718 4.120 0.001 0.000 0.362 264 V C 1.115 177.299 176.094 0.150 0.000 1.356 264 V CA 0.020 62.440 62.300 0.201 0.000 1.195 264 V CB 0.039 31.981 31.823 0.199 0.000 1.256 264 V HN 0.697 nan 8.190 nan 0.000 0.567 265 G N 0.341 109.233 108.800 0.153 0.000 2.229 265 G HA2 -0.334 3.626 3.960 0.001 0.000 0.189 265 G HA3 -0.334 3.626 3.960 0.001 0.000 0.189 265 G C 0.423 175.392 174.900 0.115 0.000 1.000 265 G CA 0.321 45.485 45.100 0.107 0.000 0.663 265 G HN 0.677 nan 8.290 nan 0.000 0.493 266 Y N 0.960 121.292 120.300 0.053 0.000 2.241 266 Y HA -0.058 4.493 4.550 0.001 0.000 0.286 266 Y C 2.613 178.532 175.900 0.031 0.000 1.166 266 Y CA 3.098 61.223 58.100 0.042 0.000 1.203 266 Y CB -0.301 38.184 38.460 0.043 0.000 0.977 266 Y HN 0.871 nan 8.280 nan 0.000 0.529 267 Y N -0.632 119.662 120.300 -0.011 0.000 2.470 267 Y HA 0.358 4.909 4.550 0.001 0.000 0.284 267 Y C 1.642 177.489 175.900 -0.088 0.000 1.188 267 Y CA 0.838 58.883 58.100 -0.092 0.000 1.269 267 Y CB -0.825 37.658 38.460 0.038 0.000 1.094 267 Y HN 0.360 nan 8.280 nan 0.000 0.518 268 T N -7.055 107.450 114.554 -0.081 0.000 3.191 268 T HA 0.387 4.737 4.350 0.001 0.000 0.285 268 T C 1.529 176.196 174.700 -0.056 0.000 0.887 268 T CA 0.554 62.620 62.100 -0.056 0.000 0.881 268 T CB -0.126 68.729 68.868 -0.023 0.000 1.217 268 T HN 1.778 nan 8.240 nan 0.000 0.591 269 G N 0.929 109.688 108.800 -0.069 0.000 2.199 269 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 269 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 269 G C 0.785 175.686 174.900 0.002 0.000 0.982 269 G CA 0.940 46.014 45.100 -0.043 0.000 0.632 269 G HN 0.944 nan 8.290 nan 0.000 0.529 270 D N 1.395 121.801 120.400 0.010 0.000 2.309 270 D HA 0.083 4.724 4.640 0.001 0.000 0.212 270 D C 1.853 178.183 176.300 0.051 0.000 0.968 270 D CA 1.803 55.818 54.000 0.026 0.000 0.882 270 D CB -0.623 40.188 40.800 0.018 0.000 0.918 270 D HN 0.709 nan 8.370 nan 0.000 0.503 271 D N -0.558 119.885 120.400 0.071 0.000 2.363 271 D HA -0.077 4.564 4.640 0.001 0.000 0.220 271 D C 0.382 176.741 176.300 0.099 0.000 0.994 271 D CA 0.018 54.080 54.000 0.103 0.000 0.890 271 D CB -0.202 40.688 40.800 0.150 0.000 0.906 271 D HN 0.195 nan 8.370 nan 0.000 0.530 272 R N 1.351 121.899 120.500 0.079 0.000 2.235 272 R HA 0.363 4.704 4.340 0.001 0.000 0.338 272 R C -0.030 176.327 176.300 0.095 0.000 1.087 272 R CA -0.436 55.714 56.100 0.082 0.000 0.948 272 R CB 0.412 30.750 30.300 0.063 0.000 1.099 272 R HN 0.211 nan 8.270 nan 0.000 0.483 273 L N 3.288 124.574 121.223 0.105 0.000 2.349 273 L HA 0.322 4.662 4.340 0.001 0.000 0.275 273 L C 0.312 177.287 176.870 0.175 0.000 1.115 273 L CA -0.673 54.235 54.840 0.113 0.000 0.820 273 L CB 0.294 42.401 42.059 0.080 0.000 1.135 273 L HN 0.324 nan 8.230 nan 0.000 0.445 274 F N 5.278 125.246 119.950 0.029 0.000 2.406 274 F HA 0.284 4.812 4.527 0.001 0.000 0.358 274 F C -0.299 175.534 175.800 0.056 0.000 1.161 274 F CA -0.592 57.434 58.000 0.043 0.000 1.185 274 F CB 0.178 39.202 39.000 0.039 0.000 1.421 274 F HN 0.280 nan 8.300 nan 0.000 0.576 275 L N 8.205 129.281 121.223 -0.246 0.000 2.494 275 L HA 0.230 4.571 4.340 0.001 0.000 0.251 275 L C 0.345 177.051 176.870 -0.274 0.000 1.119 275 L CA -0.191 54.515 54.840 -0.223 0.000 1.026 275 L CB 0.955 42.972 42.059 -0.069 0.000 1.370 275 L HN 0.648 nan 8.230 nan 0.000 0.426 276 V N 1.736 121.398 119.914 -0.419 0.000 2.599 276 V HA 0.129 4.250 4.120 0.001 0.000 0.237 276 V C 1.205 177.340 176.094 0.068 0.000 1.081 276 V CA 1.108 63.303 62.300 -0.175 0.000 1.107 276 V CB 1.149 32.852 31.823 -0.200 0.000 0.808 276 V HN 0.716 nan 8.190 nan 0.000 0.486 277 S N 0.716 116.461 115.700 0.075 0.000 2.722 277 S HA 0.627 5.097 4.470 0.001 0.000 0.292 277 S C -2.800 171.819 174.600 0.032 0.000 1.135 277 S CA -1.443 56.836 58.200 0.131 0.000 1.003 277 S CB 0.921 64.211 63.200 0.150 0.000 1.067 277 S HN 0.313 nan 8.310 nan 0.000 0.546 278 P HA 0.259 nan 4.420 nan 0.000 0.265 278 P C -1.154 176.092 177.300 -0.089 0.000 1.187 278 P CA 0.155 63.260 63.100 0.008 0.000 0.766 278 P CB 0.212 31.905 31.700 -0.012 0.000 0.820 279 L N 3.455 124.613 121.223 -0.108 0.000 2.386 279 L HA 0.555 4.895 4.340 0.001 0.000 0.271 279 L C 0.133 176.851 176.870 -0.252 0.000 0.993 279 L CA -0.986 53.761 54.840 -0.155 0.000 0.819 279 L CB 2.008 44.005 42.059 -0.103 0.000 1.294 279 L HN 0.342 nan 8.230 nan 0.000 0.414 280 I N 3.481 123.871 120.570 -0.299 0.000 2.307 280 I HA 0.369 4.539 4.170 0.001 0.000 0.289 280 I C -0.379 175.506 176.117 -0.387 0.000 1.021 280 I CA -0.511 60.533 61.300 -0.426 0.000 1.224 280 I CB 0.682 38.430 38.000 -0.420 0.000 1.376 280 I HN 0.363 nan 8.210 nan 0.000 0.470 281 I N 5.937 126.150 120.570 -0.595 0.000 2.588 281 I HA 0.174 4.345 4.170 0.001 0.000 0.283 281 I C 0.442 176.287 176.117 -0.454 0.000 1.119 281 I CA 0.227 61.178 61.300 -0.580 0.000 1.419 281 I CB 0.915 38.328 38.000 -0.977 0.000 1.394 281 I HN 0.620 nan 8.210 nan 0.000 0.562 282 S N 4.875 120.448 115.700 -0.211 0.000 2.478 282 S HA 0.339 4.810 4.470 0.001 0.000 0.312 282 S C -0.565 174.053 174.600 0.031 0.000 1.094 282 S CA -0.455 57.688 58.200 -0.096 0.000 1.081 282 S CB 1.029 64.180 63.200 -0.083 0.000 1.007 282 S HN 0.613 nan 8.310 nan 0.000 0.475 283 H N 2.066 121.127 119.070 -0.015 0.000 2.685 283 H HA 0.344 4.901 4.556 0.002 0.000 0.307 283 H C -0.530 174.826 175.328 0.046 0.000 1.017 283 H CA -0.491 55.590 56.048 0.055 0.000 1.237 283 H CB 0.314 30.155 29.762 0.132 0.000 1.409 283 H HN 0.532 nan 8.280 nan 0.000 0.488 284 E N 5.405 125.390 120.200 -0.359 0.000 2.351 284 E HA 0.102 4.453 4.350 0.001 0.000 0.266 284 E C 0.032 176.365 176.600 -0.445 0.000 1.031 284 E CA -0.034 56.187 56.400 -0.297 0.000 0.911 284 E CB 0.990 30.602 29.700 -0.147 0.000 0.986 284 E HN 0.599 nan 8.360 nan 0.000 0.446 285 I N 5.228 125.665 120.570 -0.222 0.000 2.347 285 I HA 0.059 4.230 4.170 0.001 0.000 0.294 285 I C 0.627 176.826 176.117 0.136 0.000 1.090 285 I CA 0.123 61.413 61.300 -0.017 0.000 1.314 285 I CB -0.411 37.661 38.000 0.121 0.000 1.423 285 I HN 0.579 nan 8.210 nan 0.000 0.503 286 N N 3.167 121.926 118.700 0.100 0.000 3.167 286 N HA 0.358 5.099 4.740 0.001 0.000 0.323 286 N C 0.775 176.012 175.510 -0.455 0.000 1.478 286 N CA -0.624 52.417 53.050 -0.015 0.000 0.753 286 N CB 0.658 39.077 38.487 -0.113 0.000 1.721 286 N HN 0.304 nan 8.380 nan 0.000 0.618 287 Q N -1.544 117.538 119.800 -1.196 0.000 2.368 287 Q HA -0.098 4.243 4.340 0.001 0.000 0.210 287 Q C 2.021 177.527 176.000 -0.822 0.000 0.982 287 Q CA 2.499 57.218 55.803 -1.808 0.000 0.884 287 Q CB -1.508 26.492 28.738 -1.229 0.000 0.933 287 Q HN 0.805 nan 8.270 nan 0.000 0.460 288 Q N -0.569 118.987 119.800 -0.408 0.000 2.356 288 Q HA 0.408 4.748 4.340 0.001 0.000 0.205 288 Q C 1.484 177.453 176.000 -0.052 0.000 0.901 288 Q CA 0.655 56.347 55.803 -0.186 0.000 0.938 288 Q CB 0.122 28.796 28.738 -0.106 0.000 1.081 288 Q HN 0.683 nan 8.270 nan 0.000 0.517 289 S N 0.231 115.940 115.700 0.015 0.000 2.562 289 S HA 0.383 4.854 4.470 0.001 0.000 0.275 289 S C -1.980 172.731 174.600 0.185 0.000 1.281 289 S CA -1.306 57.020 58.200 0.211 0.000 1.045 289 S CB 1.366 64.803 63.200 0.394 0.000 0.962 289 S HN 0.184 nan 8.310 nan 0.000 0.503 290 P HA 0.081 nan 4.420 nan 0.000 0.230 290 P C -0.030 177.188 177.300 -0.137 0.000 1.158 290 P CA 0.787 63.815 63.100 -0.120 0.000 0.769 290 P CB 0.025 31.518 31.700 -0.345 0.000 0.807 291 F N -3.291 116.816 119.950 0.262 0.000 2.653 291 F HA 0.220 4.748 4.527 0.002 0.000 0.304 291 F C 1.897 177.884 175.800 0.312 0.000 1.092 291 F CA -0.974 57.182 58.000 0.259 0.000 1.279 291 F CB -0.835 38.320 39.000 0.258 0.000 1.044 291 F HN 0.030 nan 8.300 nan 0.000 0.564 292 W N 1.464 122.901 121.300 0.229 0.000 2.290 292 W HA -0.267 4.394 4.660 0.001 0.000 0.318 292 W C 1.385 177.995 176.519 0.153 0.000 1.248 292 W CA 1.689 59.128 57.345 0.157 0.000 1.263 292 W CB 0.151 29.670 29.460 0.099 0.000 1.147 292 W HN -0.104 nan 8.180 nan 0.000 0.494 293 E N 0.634 120.904 120.200 0.117 0.000 2.496 293 E HA 0.117 4.467 4.350 0.001 0.000 0.200 293 E C -0.076 176.558 176.600 0.057 0.000 1.016 293 E CA -0.218 56.136 56.400 -0.077 0.000 0.962 293 E CB -0.548 29.108 29.700 -0.072 0.000 1.071 293 E HN 0.247 nan 8.360 nan 0.000 0.457 294 I N 1.982 122.675 120.570 0.204 0.000 2.371 294 I HA 0.059 4.229 4.170 0.001 0.000 0.290 294 I C 0.016 176.264 176.117 0.218 0.000 1.028 294 I CA 0.091 61.543 61.300 0.254 0.000 1.345 294 I CB 0.542 38.825 38.000 0.471 0.000 1.407 294 I HN -0.035 nan 8.210 nan 0.000 0.501 295 S N 6.011 121.694 115.700 -0.029 0.000 2.677 295 S HA 0.360 4.830 4.470 0.001 0.000 0.304 295 S C 0.725 174.772 174.600 -0.921 0.000 1.108 295 S CA -0.849 57.136 58.200 -0.358 0.000 0.944 295 S CB 1.860 64.909 63.200 -0.251 0.000 1.127 295 S HN 0.757 nan 8.310 nan 0.000 0.511 296 K N 0.058 119.449 120.400 -1.681 0.000 2.152 296 K HA -0.100 4.221 4.320 0.001 0.000 0.206 296 K C 2.011 178.220 176.600 -0.652 0.000 1.048 296 K CA 1.395 56.722 56.287 -1.601 0.000 0.933 296 K CB -0.739 30.804 32.500 -1.595 0.000 0.721 296 K HN 0.723 nan 8.250 nan 0.000 0.447 297 A N 0.845 123.389 122.820 -0.460 0.000 1.872 297 A HA -0.149 4.171 4.320 0.001 0.000 0.214 297 A C 1.943 179.420 177.584 -0.178 0.000 1.187 297 A CA 1.141 53.026 52.037 -0.253 0.000 0.614 297 A CB -0.383 18.503 19.000 -0.189 0.000 0.826 297 A HN 0.404 nan 8.150 nan 0.000 0.442 298 Q N -0.563 119.137 119.800 -0.166 0.000 2.224 298 Q HA -0.032 4.309 4.340 0.001 0.000 0.203 298 Q C 2.016 177.990 176.000 -0.044 0.000 0.970 298 Q CA 0.870 56.626 55.803 -0.078 0.000 0.865 298 Q CB -0.274 28.440 28.738 -0.040 0.000 0.922 298 Q HN 0.665 nan 8.270 nan 0.000 0.445 299 L N 0.666 121.845 121.223 -0.074 0.000 2.043 299 L HA -0.190 4.151 4.340 0.001 0.000 0.212 299 L C -0.712 176.154 176.870 -0.006 0.000 1.075 299 L CA 1.368 56.206 54.840 -0.003 0.000 0.752 299 L CB -0.909 41.146 42.059 -0.008 0.000 0.891 299 L HN 0.172 nan 8.230 nan 0.000 0.432 300 P HA -0.119 nan 4.420 nan 0.000 0.225 300 P C 1.143 178.436 177.300 -0.012 0.000 1.148 300 P CA 1.558 64.640 63.100 -0.029 0.000 0.779 300 P CB 0.055 31.724 31.700 -0.050 0.000 0.780 301 K N -0.565 119.830 120.400 -0.009 0.000 2.262 301 K HA 0.104 4.425 4.320 0.001 0.000 0.200 301 K C 1.101 177.715 176.600 0.023 0.000 1.058 301 K CA 0.483 56.772 56.287 0.003 0.000 0.974 301 K CB -0.841 31.656 32.500 -0.005 0.000 0.910 301 K HN 0.089 nan 8.250 nan 0.000 0.484 302 E N 0.693 120.915 120.200 0.038 0.000 2.418 302 E HA 0.426 4.777 4.350 0.001 0.000 0.261 302 E C -0.366 176.275 176.600 0.068 0.000 1.070 302 E CA 0.934 57.372 56.400 0.062 0.000 0.931 302 E CB 0.947 30.705 29.700 0.096 0.000 0.954 302 E HN 0.520 nan 8.360 nan 0.000 0.439 303 E N 2.361 122.603 120.200 0.070 0.000 2.265 303 E HA 0.570 4.920 4.350 0.001 0.000 0.262 303 E C -1.273 175.370 176.600 0.071 0.000 0.889 303 E CA -0.556 55.884 56.400 0.067 0.000 0.789 303 E CB 0.383 30.116 29.700 0.055 0.000 1.221 303 E HN 0.448 nan 8.360 nan 0.000 0.414 304 L N -2.229 119.046 121.223 0.087 0.000 2.654 304 L HA 0.895 5.235 4.340 0.001 0.000 0.257 304 L C -0.434 176.488 176.870 0.086 0.000 1.093 304 L CA -1.186 53.701 54.840 0.079 0.000 0.903 304 L CB 1.964 44.084 42.059 0.101 0.000 1.520 304 L HN 0.473 nan 8.230 nan 0.000 0.402 305 E N 0.302 120.544 120.200 0.069 0.000 2.294 305 E HA 0.563 4.913 4.350 0.001 0.000 0.272 305 E C -1.698 174.938 176.600 0.059 0.000 0.896 305 E CA -0.420 56.016 56.400 0.060 0.000 0.802 305 E CB 1.723 31.430 29.700 0.012 0.000 1.267 305 E HN 0.678 nan 8.360 nan 0.000 0.406 306 I N 4.414 125.051 120.570 0.112 0.000 2.337 306 I HA 0.208 4.379 4.170 0.001 0.000 0.291 306 I C -0.238 175.870 176.117 -0.015 0.000 1.046 306 I CA -0.661 60.701 61.300 0.103 0.000 1.324 306 I CB 1.129 39.257 38.000 0.213 0.000 1.409 306 I HN 0.210 nan 8.210 nan 0.000 0.494 307 V N 7.702 127.574 119.914 -0.070 0.000 2.439 307 V HA 0.362 4.483 4.120 0.001 0.000 0.282 307 V C 0.137 176.119 176.094 -0.186 0.000 1.039 307 V CA -0.603 61.605 62.300 -0.154 0.000 0.913 307 V CB 1.898 33.652 31.823 -0.115 0.000 0.983 307 V HN 0.378 nan 8.190 nan 0.000 0.460 308 V N 6.223 125.940 119.914 -0.328 0.000 2.555 308 V HA 0.567 4.688 4.120 0.001 0.000 0.302 308 V C -0.334 175.621 176.094 -0.230 0.000 1.038 308 V CA -0.439 61.668 62.300 -0.322 0.000 0.887 308 V CB 1.866 33.302 31.823 -0.644 0.000 0.991 308 V HN 0.691 nan 8.190 nan 0.000 0.434 309 I N 5.428 125.977 120.570 -0.035 0.000 2.447 309 I HA 0.480 4.651 4.170 0.001 0.000 0.287 309 I C -1.099 175.112 176.117 0.158 0.000 1.023 309 I CA -0.633 60.696 61.300 0.049 0.000 1.083 309 I CB 1.961 39.975 38.000 0.024 0.000 1.245 309 I HN 0.393 nan 8.210 nan 0.000 0.434 310 L N 6.844 128.210 121.223 0.237 0.000 2.341 310 L HA 0.585 4.926 4.340 0.001 0.000 0.278 310 L C -0.855 176.099 176.870 0.141 0.000 1.005 310 L CA 0.197 55.175 54.840 0.230 0.000 0.818 310 L CB 1.481 43.721 42.059 0.303 0.000 1.259 310 L HN 0.553 nan 8.230 nan 0.000 0.418 311 E N 3.529 123.793 120.200 0.108 0.000 2.272 311 E HA 0.809 5.160 4.350 0.001 0.000 0.269 311 E C -0.925 175.714 176.600 0.066 0.000 0.877 311 E CA -1.068 55.377 56.400 0.075 0.000 0.755 311 E CB 2.219 31.959 29.700 0.066 0.000 1.192 311 E HN 0.834 nan 8.360 nan 0.000 0.422 312 G N 2.828 111.658 108.800 0.049 0.000 1.984 312 G HA2 0.181 4.142 3.960 0.001 0.000 0.313 312 G HA3 0.181 4.142 3.960 0.001 0.000 0.313 312 G C -0.437 174.481 174.900 0.031 0.000 1.632 312 G CA -0.962 44.165 45.100 0.044 0.000 0.963 312 G HN 0.298 nan 8.290 nan 0.000 0.595 313 M N 2.017 121.635 119.600 0.031 0.000 2.240 313 M HA 0.015 4.496 4.480 0.001 0.000 0.346 313 M C 1.084 177.394 176.300 0.017 0.000 1.236 313 M CA 0.313 55.627 55.300 0.023 0.000 0.986 313 M CB 0.388 33.002 32.600 0.025 0.000 1.786 313 M HN 0.260 nan 8.290 nan 0.000 0.457 314 V N 2.446 122.365 119.914 0.008 0.000 3.287 314 V HA -0.066 4.055 4.120 0.001 0.000 0.306 314 V C 1.341 177.437 176.094 0.004 0.000 1.103 314 V CA 0.032 62.332 62.300 -0.001 0.000 1.159 314 V CB 0.616 32.434 31.823 -0.009 0.000 1.036 314 V HN 0.874 nan 8.190 nan 0.000 0.487 315 E N 2.322 122.521 120.200 -0.002 0.000 2.028 315 E HA -0.074 4.277 4.350 0.001 0.000 0.190 315 E C 2.026 178.628 176.600 0.003 0.000 0.984 315 E CA 1.808 58.211 56.400 0.004 0.000 0.800 315 E CB -0.513 29.186 29.700 -0.001 0.000 0.758 315 E HN 0.791 nan 8.360 nan 0.000 0.448 316 A N -0.620 122.197 122.820 -0.006 0.000 2.066 316 A HA -0.041 4.280 4.320 0.001 0.000 0.218 316 A C 1.987 179.570 177.584 -0.003 0.000 1.157 316 A CA 2.126 54.159 52.037 -0.005 0.000 0.670 316 A CB -0.371 18.622 19.000 -0.013 0.000 0.804 316 A HN 0.420 nan 8.150 nan 0.000 0.453 317 T N -6.680 107.873 114.554 -0.002 0.000 3.009 317 T HA 0.423 4.773 4.350 0.001 0.000 0.267 317 T C 1.351 176.054 174.700 0.005 0.000 0.942 317 T CA 1.008 63.108 62.100 0.000 0.000 0.883 317 T CB 0.201 69.068 68.868 -0.002 0.000 1.192 317 T HN 1.613 nan 8.240 nan 0.000 0.524 318 G N 2.375 111.179 108.800 0.007 0.000 2.155 318 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 318 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 318 G C 0.157 175.064 174.900 0.011 0.000 0.983 318 G CA 0.378 45.485 45.100 0.012 0.000 0.676 318 G HN 0.448 nan 8.290 nan 0.000 0.528 319 M N 0.843 120.447 119.600 0.006 0.000 2.240 319 M HA 0.237 4.718 4.480 0.001 0.000 0.317 319 M C 0.992 177.297 176.300 0.009 0.000 1.087 319 M CA 0.522 55.826 55.300 0.006 0.000 1.176 319 M CB -0.179 32.422 32.600 0.002 0.000 1.439 319 M HN 0.078 nan 8.290 nan 0.000 0.452 320 T N 2.933 117.493 114.554 0.011 0.000 2.782 320 T HA 0.386 4.736 4.350 0.001 0.000 0.298 320 T C 0.023 174.732 174.700 0.014 0.000 0.944 320 T CA -0.588 61.521 62.100 0.015 0.000 1.001 320 T CB -0.472 68.406 68.868 0.016 0.000 0.932 320 T HN 0.772 nan 8.240 nan 0.000 0.524 321 C N 3.238 122.547 119.300 0.015 0.000 2.562 321 C HA 0.852 5.313 4.460 0.001 0.000 0.332 321 C C -0.678 174.329 174.990 0.027 0.000 1.201 321 C CA -0.960 58.067 59.018 0.015 0.000 1.803 321 C CB 1.295 29.038 27.740 0.005 0.000 2.328 321 C HN 0.831 nan 8.230 nan 0.000 0.500 322 Q N 1.227 121.046 119.800 0.032 0.000 2.289 322 Q HA 0.648 4.989 4.340 0.001 0.000 0.270 322 Q C -1.216 174.826 176.000 0.069 0.000 1.038 322 Q CA -0.270 55.564 55.803 0.052 0.000 0.812 322 Q CB 2.103 30.868 28.738 0.045 0.000 1.300 322 Q HN 1.213 nan 8.270 nan 0.000 0.427 323 A N 3.994 126.886 122.820 0.120 0.000 2.342 323 A HA 0.845 5.166 4.320 0.001 0.000 0.323 323 A C -1.038 176.730 177.584 0.306 0.000 1.125 323 A CA -0.618 51.533 52.037 0.191 0.000 0.785 323 A CB 1.285 20.373 19.000 0.147 0.000 1.221 323 A HN 0.828 nan 8.150 nan 0.000 0.463 324 R N 0.522 121.156 120.500 0.223 0.000 2.854 324 R HA 0.833 5.174 4.340 0.001 0.000 0.271 324 R C -0.622 175.565 176.300 -0.188 0.000 0.994 324 R CA -0.545 55.557 56.100 0.003 0.000 0.945 324 R CB 2.390 32.661 30.300 -0.047 0.000 1.194 324 R HN 0.711 nan 8.270 nan 0.000 0.476 325 S N -0.460 114.890 115.700 -0.582 0.000 2.705 325 S HA 0.657 5.128 4.470 0.001 0.000 0.280 325 S C -1.704 172.517 174.600 -0.632 0.000 1.174 325 S CA -0.554 57.235 58.200 -0.684 0.000 0.823 325 S CB 1.969 64.457 63.200 -1.186 0.000 1.162 325 S HN 0.465 nan 8.310 nan 0.000 0.487 326 S N 0.329 115.620 115.700 -0.681 0.000 2.541 326 S HA 0.738 5.208 4.470 0.001 0.000 0.271 326 S C -2.398 171.805 174.600 -0.662 0.000 1.133 326 S CA -0.402 57.482 58.200 -0.527 0.000 0.876 326 S CB 0.946 63.984 63.200 -0.271 0.000 1.105 326 S HN 0.597 nan 8.310 nan 0.000 0.470 327 Y N 4.041 124.271 120.300 -0.118 0.000 2.349 327 Y HA 0.433 4.984 4.550 0.003 0.000 0.324 327 Y C 0.563 176.460 175.900 -0.004 0.000 1.005 327 Y CA -1.030 57.039 58.100 -0.052 0.000 1.240 327 Y CB 0.913 39.340 38.460 -0.055 0.000 1.117 327 Y HN 0.720 nan 8.280 nan 0.000 0.463 328 I N -1.517 119.132 120.570 0.132 0.000 3.211 328 I HA 0.215 4.386 4.170 0.001 0.000 0.297 328 I C 1.606 177.798 176.117 0.125 0.000 1.095 328 I CA -0.305 61.056 61.300 0.102 0.000 1.239 328 I CB 0.890 38.928 38.000 0.064 0.000 1.455 328 I HN 0.577 nan 8.210 nan 0.000 0.630 329 T N 1.138 115.756 114.554 0.108 0.000 2.737 329 T HA -0.204 4.146 4.350 0.001 0.000 0.269 329 T C 1.711 176.454 174.700 0.072 0.000 1.040 329 T CA 2.402 64.564 62.100 0.104 0.000 1.142 329 T CB -0.650 68.274 68.868 0.094 0.000 0.861 329 T HN 0.888 nan 8.240 nan 0.000 0.456 330 S N -0.026 115.711 115.700 0.061 0.000 2.607 330 S HA 0.117 4.588 4.470 0.001 0.000 0.224 330 S C 1.297 175.922 174.600 0.042 0.000 0.969 330 S CA 0.321 58.542 58.200 0.036 0.000 0.927 330 S CB -0.252 62.968 63.200 0.033 0.000 0.772 330 S HN 0.768 nan 8.310 nan 0.000 0.533 331 E N 1.170 121.432 120.200 0.102 0.000 2.501 331 E HA 0.301 4.652 4.350 0.001 0.000 0.200 331 E C 0.140 176.813 176.600 0.120 0.000 1.016 331 E CA -0.200 56.322 56.400 0.203 0.000 0.921 331 E CB 0.396 30.285 29.700 0.315 0.000 1.034 331 E HN 0.794 nan 8.360 nan 0.000 0.468 332 I N -1.046 119.525 120.570 0.001 0.000 2.382 332 I HA 0.364 4.535 4.170 0.001 0.000 0.286 332 I C -0.761 175.267 176.117 -0.149 0.000 1.002 332 I CA -0.977 60.267 61.300 -0.094 0.000 1.135 332 I CB 0.900 38.845 38.000 -0.092 0.000 1.288 332 I HN -0.168 nan 8.210 nan 0.000 0.448 333 L N 6.604 127.657 121.223 -0.282 0.000 2.255 333 L HA 0.314 4.654 4.340 0.001 0.000 0.289 333 L C -0.118 176.639 176.870 -0.188 0.000 1.046 333 L CA -0.365 54.225 54.840 -0.416 0.000 0.816 333 L CB 0.689 42.125 42.059 -1.040 0.000 1.197 333 L HN 0.690 nan 8.230 nan 0.000 0.427 334 W N 4.536 125.737 121.300 -0.164 0.000 2.216 334 W HA 0.210 4.868 4.660 -0.003 0.000 0.326 334 W C 0.980 177.554 176.519 0.092 0.000 1.319 334 W CA 1.015 58.330 57.345 -0.050 0.000 1.213 334 W CB 1.248 30.681 29.460 -0.044 0.000 1.171 334 W HN 0.783 nan 8.180 nan 0.000 0.557 335 G N 3.988 112.759 108.800 -0.047 0.000 2.176 335 G HA2 -0.335 3.625 3.960 0.001 0.000 0.252 335 G HA3 -0.335 3.625 3.960 0.001 0.000 0.252 335 G C -0.861 174.066 174.900 0.045 0.000 1.024 335 G CA 0.163 45.309 45.100 0.078 0.000 0.755 335 G HN 0.513 nan 8.290 nan 0.000 0.507 336 Y N -0.900 119.238 120.300 -0.270 0.000 2.549 336 Y HA 0.833 5.385 4.550 0.003 0.000 0.339 336 Y C 0.595 176.210 175.900 -0.476 0.000 1.053 336 Y CA -1.447 56.435 58.100 -0.363 0.000 1.105 336 Y CB 1.721 39.965 38.460 -0.361 0.000 1.258 336 Y HN 0.316 nan 8.280 nan 0.000 0.478 337 R N 1.153 121.326 120.500 -0.544 0.000 2.651 337 R HA 0.541 4.882 4.340 0.001 0.000 0.278 337 R C -1.968 173.986 176.300 -0.576 0.000 1.010 337 R CA -0.626 55.137 56.100 -0.562 0.000 0.896 337 R CB 1.138 31.049 30.300 -0.647 0.000 1.211 337 R HN 0.545 nan 8.270 nan 0.000 0.456 338 F N 1.218 121.047 119.950 -0.202 0.000 2.399 338 F HA 0.226 4.754 4.527 0.001 0.000 0.342 338 F C 1.076 176.900 175.800 0.040 0.000 1.106 338 F CA 0.311 58.266 58.000 -0.075 0.000 1.196 338 F CB 1.631 40.579 39.000 -0.088 0.000 1.163 338 F HN 0.367 nan 8.300 nan 0.000 0.547 339 T N 4.979 119.742 114.554 0.349 0.000 2.918 339 T HA 0.166 4.517 4.350 0.001 0.000 0.302 339 T C -2.109 172.701 174.700 0.182 0.000 1.045 339 T CA -0.913 61.377 62.100 0.317 0.000 1.114 339 T CB 0.510 69.528 68.868 0.250 0.000 0.965 339 T HN 0.313 nan 8.240 nan 0.000 0.540 340 P HA 0.179 nan 4.420 nan 0.000 0.274 340 P C 0.411 177.723 177.300 0.020 0.000 1.237 340 P CA -0.313 62.814 63.100 0.044 0.000 0.793 340 P CB 0.840 32.558 31.700 0.031 0.000 0.977 341 V N -1.747 118.149 119.914 -0.030 0.000 3.502 341 V HA 0.326 4.446 4.120 0.001 0.000 0.288 341 V C 0.495 176.553 176.094 -0.060 0.000 1.461 341 V CA 0.158 62.427 62.300 -0.052 0.000 1.029 341 V CB -0.361 31.394 31.823 -0.113 0.000 0.843 341 V HN 0.203 nan 8.190 nan 0.000 0.438 342 L N 1.052 122.245 121.223 -0.050 0.000 2.325 342 L HA 0.862 5.203 4.340 0.001 0.000 0.278 342 L C -0.036 176.830 176.870 -0.007 0.000 1.023 342 L CA 0.086 54.904 54.840 -0.037 0.000 0.811 342 L CB 1.858 43.870 42.059 -0.079 0.000 1.249 342 L HN 0.275 nan 8.230 nan 0.000 0.431 343 T N 1.566 116.144 114.554 0.040 0.000 2.718 343 T HA 0.626 4.977 4.350 0.001 0.000 0.306 343 T C -1.834 172.975 174.700 0.182 0.000 1.485 343 T CA -0.341 61.805 62.100 0.078 0.000 0.997 343 T CB 1.668 70.578 68.868 0.070 0.000 1.504 343 T HN 0.378 nan 8.240 nan 0.000 0.497 348 F N -0.391 119.498 119.950 -0.102 0.000 2.509 348 F HA 0.545 5.073 4.527 0.001 0.000 0.334 348 F C 0.353 176.177 175.800 0.040 0.000 1.060 348 F CA -1.171 56.762 58.000 -0.111 0.000 0.997 348 F CB 1.364 40.267 39.000 -0.161 0.000 1.271 348 F HN 0.055 nan 8.300 nan 0.000 0.488 349 Y N 0.798 121.227 120.300 0.215 0.000 2.676 349 Y HA 0.435 4.986 4.550 0.001 0.000 0.338 349 Y C 0.445 176.422 175.900 0.128 0.000 1.057 349 Y CA -0.754 57.437 58.100 0.152 0.000 1.314 349 Y CB 0.083 38.630 38.460 0.145 0.000 1.164 349 Y HN 0.705 nan 8.280 nan 0.000 0.509 350 E N 2.459 122.824 120.200 0.274 0.000 2.231 350 E HA 0.576 4.926 4.350 0.001 0.000 0.277 350 E C -1.132 175.517 176.600 0.081 0.000 0.999 350 E CA -0.727 55.770 56.400 0.161 0.000 0.827 350 E CB 2.176 31.965 29.700 0.149 0.000 1.101 350 E HN 0.351 nan 8.360 nan 0.000 0.393 351 V N 2.744 122.678 119.914 0.033 0.000 2.370 351 V HA 0.326 4.447 4.120 0.001 0.000 0.283 351 V C -0.556 175.486 176.094 -0.087 0.000 1.023 351 V CA -0.821 61.419 62.300 -0.100 0.000 0.857 351 V CB 1.600 33.292 31.823 -0.218 0.000 0.985 351 V HN 0.860 nan 8.190 nan 0.000 0.443 352 D N 3.416 123.763 120.400 -0.089 0.000 2.467 352 D HA 0.237 4.878 4.640 0.001 0.000 0.220 352 D C 0.356 176.661 176.300 0.008 0.000 1.103 352 D CA -0.327 53.683 54.000 0.018 0.000 0.886 352 D CB 0.598 41.426 40.800 0.048 0.000 1.025 352 D HN 0.503 nan 8.370 nan 0.000 0.514 353 Y N 1.938 122.299 120.300 0.102 0.000 2.632 353 Y HA -0.082 4.469 4.550 0.002 0.000 0.301 353 Y C 1.989 177.959 175.900 0.117 0.000 1.172 353 Y CA 0.310 58.471 58.100 0.102 0.000 1.328 353 Y CB -0.267 38.187 38.460 -0.010 0.000 1.016 353 Y HN 0.418 nan 8.280 nan 0.000 0.529 354 N N -1.568 117.269 118.700 0.229 0.000 2.494 354 N HA -0.079 4.662 4.740 0.001 0.000 0.182 354 N C 0.880 176.516 175.510 0.210 0.000 1.076 354 N CA 1.031 54.200 53.050 0.198 0.000 0.908 354 N CB -0.399 38.176 38.487 0.147 0.000 0.967 354 N HN -0.022 nan 8.380 nan 0.000 0.449 355 S N -0.666 115.153 115.700 0.198 0.000 2.554 355 S HA 0.223 4.693 4.470 0.001 0.000 0.226 355 S C 0.615 175.346 174.600 0.218 0.000 0.980 355 S CA -0.791 57.525 58.200 0.194 0.000 0.939 355 S CB -0.406 62.876 63.200 0.137 0.000 0.832 355 S HN 0.325 nan 8.310 nan 0.000 0.486 356 F N 3.026 123.002 119.950 0.044 0.000 2.091 356 F HA -0.242 4.287 4.527 0.002 0.000 0.299 356 F C 2.118 177.914 175.800 -0.008 0.000 1.103 356 F CA 1.918 59.879 58.000 -0.065 0.000 1.228 356 F CB -0.055 38.840 39.000 -0.175 0.000 0.984 356 F HN 0.354 nan 8.300 nan 0.000 0.477 357 H N -0.169 119.158 119.070 0.429 0.000 2.539 357 H HA 0.190 4.746 4.556 0.001 0.000 0.269 357 H C 0.026 175.556 175.328 0.337 0.000 0.980 357 H CA 0.164 56.435 56.048 0.372 0.000 1.152 357 H CB -0.416 29.558 29.762 0.354 0.000 1.407 357 H HN 0.392 nan 8.280 nan 0.000 0.564 358 E N 1.940 122.373 120.200 0.388 0.000 2.316 358 E HA 0.173 4.524 4.350 0.001 0.000 0.275 358 E C 0.399 177.158 176.600 0.265 0.000 1.029 358 E CA -0.019 56.567 56.400 0.309 0.000 0.871 358 E CB 1.206 31.060 29.700 0.256 0.000 1.022 358 E HN 0.265 nan 8.360 nan 0.000 0.418 359 T N -0.037 114.629 114.554 0.187 0.000 2.838 359 T HA 0.652 5.002 4.350 0.001 0.000 0.292 359 T C -1.036 173.764 174.700 0.166 0.000 1.113 359 T CA -0.894 61.229 62.100 0.039 0.000 1.008 359 T CB 1.014 69.793 68.868 -0.149 0.000 1.259 359 T HN 0.512 nan 8.240 nan 0.000 0.520 360 Y N -1.884 118.358 120.300 -0.096 0.000 2.638 360 Y HA 0.731 5.280 4.550 -0.002 0.000 0.335 360 Y C -0.864 174.688 175.900 -0.581 0.000 1.155 360 Y CA -1.382 56.554 58.100 -0.273 0.000 1.046 360 Y CB 0.736 39.110 38.460 -0.145 0.000 1.303 360 Y HN 0.750 nan 8.280 nan 0.000 0.460 361 E N 1.356 121.204 120.200 -0.586 0.000 2.366 361 E HA 0.503 4.854 4.350 0.001 0.000 0.266 361 E C -0.764 175.712 176.600 -0.206 0.000 1.051 361 E CA -0.324 55.706 56.400 -0.618 0.000 0.884 361 E CB 1.287 30.708 29.700 -0.465 0.000 1.006 361 E HN 0.715 nan 8.360 nan 0.000 0.417 362 T N -1.573 112.864 114.554 -0.195 0.000 2.956 362 T HA 0.256 4.606 4.350 0.001 0.000 0.312 362 T C -0.135 174.536 174.700 -0.049 0.000 1.151 362 T CA -1.170 60.887 62.100 -0.072 0.000 1.024 362 T CB 1.453 70.266 68.868 -0.091 0.000 1.140 362 T HN 0.404 nan 8.240 nan 0.000 0.473 363 S N 2.195 117.887 115.700 -0.013 0.000 2.596 363 S HA 0.388 4.858 4.470 0.001 0.000 0.298 363 S C -0.159 174.446 174.600 0.009 0.000 1.255 363 S CA -0.036 58.168 58.200 0.006 0.000 1.083 363 S CB -0.686 62.520 63.200 0.010 0.000 0.837 363 S HN 0.889 nan 8.310 nan 0.000 0.499 364 T N 5.534 120.115 114.554 0.045 0.000 2.971 364 T HA 0.520 4.871 4.350 0.001 0.000 0.304 364 T C -2.809 171.980 174.700 0.148 0.000 1.038 364 T CA -0.916 61.220 62.100 0.060 0.000 1.007 364 T CB 1.620 70.498 68.868 0.016 0.000 1.055 364 T HN 0.485 nan 8.240 nan 0.000 0.451 365 P HA 0.127 nan 4.420 nan 0.000 0.266 365 P C 0.665 178.147 177.300 0.303 0.000 1.195 365 P CA -0.204 62.986 63.100 0.151 0.000 0.768 365 P CB 0.487 32.250 31.700 0.105 0.000 0.838 366 S N 1.383 117.193 115.700 0.183 0.000 2.528 366 S HA 0.041 4.511 4.470 0.001 0.000 0.219 366 S C 0.799 175.396 174.600 -0.004 0.000 0.985 366 S CA -0.191 58.048 58.200 0.065 0.000 0.914 366 S CB -0.929 62.217 63.200 -0.089 0.000 0.776 366 S HN 0.363 nan 8.310 nan 0.000 0.526 367 L N 2.054 123.331 121.223 0.090 0.000 2.464 367 L HA 0.520 4.860 4.340 0.001 0.000 0.264 367 L C 0.553 177.514 176.870 0.150 0.000 1.199 367 L CA -0.686 54.182 54.840 0.048 0.000 0.818 367 L CB -0.111 41.963 42.059 0.025 0.000 1.102 367 L HN 0.139 nan 8.230 nan 0.000 0.473 368 S N 0.810 116.539 115.700 0.048 0.000 2.632 368 S HA 0.560 5.030 4.470 0.001 0.000 0.271 368 S C 1.144 175.717 174.600 -0.045 0.000 1.260 368 S CA -0.308 57.940 58.200 0.080 0.000 1.010 368 S CB 1.564 64.743 63.200 -0.035 0.000 0.965 368 S HN 0.882 nan 8.310 nan 0.000 0.534 369 A N 1.777 124.565 122.820 -0.054 0.000 1.940 369 A HA -0.128 4.193 4.320 0.001 0.000 0.219 369 A C 2.153 179.429 177.584 -0.513 0.000 1.176 369 A CA 1.910 53.877 52.037 -0.117 0.000 0.631 369 A CB -0.913 18.168 19.000 0.134 0.000 0.814 369 A HN 0.968 nan 8.150 nan 0.000 0.446 370 K N -0.119 119.663 120.400 -1.030 0.000 2.057 370 K HA -0.177 4.144 4.320 0.001 0.000 0.207 370 K C 1.851 178.152 176.600 -0.499 0.000 1.049 370 K CA 1.649 57.161 56.287 -1.293 0.000 0.931 370 K CB -0.197 31.439 32.500 -1.441 0.000 0.714 370 K HN 0.633 nan 8.250 nan 0.000 0.440 371 E N 0.838 120.845 120.200 -0.321 0.000 2.153 371 E HA -0.194 4.156 4.350 0.001 0.000 0.194 371 E C 2.091 178.625 176.600 -0.110 0.000 0.988 371 E CA 0.918 57.219 56.400 -0.165 0.000 0.811 371 E CB -0.120 29.511 29.700 -0.115 0.000 0.746 371 E HN 0.339 nan 8.360 nan 0.000 0.466 372 L N 0.714 121.873 121.223 -0.107 0.000 2.046 372 L HA -0.155 4.185 4.340 0.001 0.000 0.208 372 L C 2.376 179.234 176.870 -0.021 0.000 1.077 372 L CA 1.350 56.165 54.840 -0.042 0.000 0.747 372 L CB -0.199 41.852 42.059 -0.014 0.000 0.896 372 L HN 0.097 nan 8.230 nan 0.000 0.432 373 A N -0.493 122.310 122.820 -0.028 0.000 1.969 373 A HA -0.196 4.124 4.320 0.001 0.000 0.218 373 A C 2.032 179.630 177.584 0.024 0.000 1.169 373 A CA 1.587 53.648 52.037 0.042 0.000 0.635 373 A CB -0.424 18.659 19.000 0.138 0.000 0.810 373 A HN 0.613 nan 8.150 nan 0.000 0.445 374 E N -0.030 120.160 120.200 -0.016 0.000 2.072 374 E HA -0.095 4.256 4.350 0.001 0.000 0.190 374 E C 1.939 178.535 176.600 -0.006 0.000 0.982 374 E CA 0.958 57.352 56.400 -0.010 0.000 0.803 374 E CB -0.278 29.401 29.700 -0.035 0.000 0.755 374 E HN 0.612 nan 8.360 nan 0.000 0.453 375 L N 0.920 122.135 121.223 -0.014 0.000 1.948 375 L HA -0.195 4.146 4.340 0.001 0.000 0.212 375 L C 2.742 179.614 176.870 0.003 0.000 1.074 375 L CA 1.167 56.003 54.840 -0.008 0.000 0.753 375 L CB -0.788 41.265 42.059 -0.010 0.000 0.888 375 L HN 0.139 nan 8.230 nan 0.000 0.432 376 A N 0.287 123.112 122.820 0.008 0.000 1.971 376 A HA -0.322 3.999 4.320 0.001 0.000 0.222 376 A C 2.150 179.744 177.584 0.017 0.000 1.182 376 A CA 2.440 54.486 52.037 0.015 0.000 0.649 376 A CB -0.975 18.038 19.000 0.023 0.000 0.818 376 A HN 0.599 nan 8.150 nan 0.000 0.458 377 N N 0.347 119.059 118.700 0.020 0.000 2.166 377 N HA -0.173 4.567 4.740 0.001 0.000 0.186 377 N C 1.701 177.220 175.510 0.015 0.000 1.019 377 N CA 1.686 54.749 53.050 0.022 0.000 0.856 377 N CB -0.199 38.305 38.487 0.027 0.000 0.993 377 N HN 0.774 nan 8.380 nan 0.000 0.426 378 R N -0.845 119.661 120.500 0.011 0.000 2.397 378 R HA 0.387 4.728 4.340 0.001 0.000 0.241 378 R C 0.815 177.118 176.300 0.005 0.000 0.914 378 R CA 0.304 56.408 56.100 0.007 0.000 1.071 378 R CB 0.274 30.577 30.300 0.005 0.000 1.116 378 R HN 0.030 nan 8.270 nan 0.000 0.524 379 A N 0.619 123.443 122.820 0.006 0.000 2.508 379 A HA 0.323 4.643 4.320 0.001 0.000 0.257 379 A C 0.624 178.211 177.584 0.007 0.000 1.226 379 A CA 0.133 52.173 52.037 0.005 0.000 0.947 379 A CB 0.072 19.074 19.000 0.003 0.000 1.079 379 A HN 0.488 nan 8.150 nan 0.000 0.531 380 E N 0.000 120.205 120.200 0.009 0.000 2.725 380 E HA 0.000 4.351 4.350 0.001 0.000 0.291 380 E CA 0.000 56.406 56.400 0.009 0.000 0.976 380 E CB 0.000 29.707 29.700 0.012 0.000 0.812 380 E HN 0.000 nan 8.360 nan 0.000 0.440