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 2xdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFYTISSKY IEYLKEFDDK VPNSEDPTYQ NPKAFIGIVL EIQGHKYLAP DATA SEQUENCE LTSPKKWHNN VKESSLSCFK LHENGVPENQ LGLINLKFMI PIIEAEVSLL DATA SEQUENCE DLGNMPNTPY KRMLYKQLQF IRANSDKIAS KSDTLRNLVL QGKMQGTCNF DATA SEQUENCE SLLEEKYRDF GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.111 0.000 1.302 2 K N 0.750 121.088 120.400 -0.103 0.000 2.495 2 K HA 0.727 5.052 4.320 0.008 0.000 0.268 2 K C -1.700 174.744 176.600 -0.261 0.000 1.008 2 K CA -0.835 55.304 56.287 -0.246 0.000 0.882 2 K CB 2.253 34.646 32.500 -0.179 0.000 1.443 2 K HN 0.361 nan 8.250 nan 0.000 0.447 3 F N 1.326 121.235 119.950 -0.068 0.000 2.410 3 F HA 0.341 4.872 4.527 0.007 0.000 0.348 3 F C -0.100 175.630 175.800 -0.117 0.000 1.106 3 F CA -0.003 57.998 58.000 0.001 0.000 1.163 3 F CB 0.377 39.346 39.000 -0.052 0.000 1.129 3 F HN 0.284 nan 8.300 nan 0.000 0.516 4 Y N -0.158 120.313 120.300 0.284 0.000 2.570 4 Y HA 0.571 5.126 4.550 0.007 0.000 0.345 4 Y C 0.323 176.383 175.900 0.267 0.000 1.014 4 Y CA -1.053 57.168 58.100 0.202 0.000 1.063 4 Y CB 2.291 40.819 38.460 0.114 0.000 1.272 4 Y HN 0.588 nan 8.280 nan 0.000 0.477 5 T N -0.556 114.202 114.554 0.340 0.000 2.950 5 T HA 0.830 5.185 4.350 0.008 0.000 0.288 5 T C -0.839 173.949 174.700 0.146 0.000 1.035 5 T CA -0.700 61.577 62.100 0.295 0.000 1.028 5 T CB 1.450 70.446 68.868 0.212 0.000 1.109 5 T HN 0.469 nan 8.240 nan 0.000 0.514 6 I N 1.743 122.355 120.570 0.069 0.000 2.608 6 I HA 0.401 4.576 4.170 0.008 0.000 0.295 6 I C 0.539 176.683 176.117 0.045 0.000 1.049 6 I CA -1.111 60.150 61.300 -0.066 0.000 1.063 6 I CB 2.531 40.336 38.000 -0.325 0.000 1.248 6 I HN 0.950 nan 8.210 nan 0.000 0.424 7 S N 2.777 118.495 115.700 0.030 0.000 2.576 7 S HA 0.137 4.612 4.470 0.008 0.000 0.276 7 S C 0.933 175.609 174.600 0.127 0.000 1.339 7 S CA -0.451 57.798 58.200 0.082 0.000 1.039 7 S CB 1.317 64.559 63.200 0.071 0.000 0.902 7 S HN 0.659 nan 8.310 nan 0.000 0.516 8 S N 3.241 119.022 115.700 0.136 0.000 2.383 8 S HA -0.118 4.357 4.470 0.008 0.000 0.227 8 S C 1.635 176.335 174.600 0.167 0.000 1.026 8 S CA 1.260 59.545 58.200 0.143 0.000 0.981 8 S CB -0.487 62.786 63.200 0.122 0.000 0.818 8 S HN 0.815 nan 8.310 nan 0.000 0.472 9 K N 1.307 121.830 120.400 0.205 0.000 2.044 9 K HA -0.121 4.204 4.320 0.008 0.000 0.210 9 K C 1.854 178.688 176.600 0.391 0.000 1.049 9 K CA 1.476 57.947 56.287 0.307 0.000 0.927 9 K CB -0.913 31.813 32.500 0.377 0.000 0.713 9 K HN 0.411 nan 8.250 nan 0.000 0.443 10 Y N 1.227 121.542 120.300 0.025 0.000 2.145 10 Y HA -0.163 4.392 4.550 0.008 0.000 0.286 10 Y C 1.849 177.758 175.900 0.015 0.000 1.145 10 Y CA 1.295 59.224 58.100 -0.285 0.000 1.148 10 Y CB -0.099 38.041 38.460 -0.532 0.000 0.981 10 Y HN -0.078 nan 8.280 nan 0.000 0.507 11 I N 0.439 121.044 120.570 0.057 0.000 2.163 11 I HA -0.273 3.902 4.170 0.008 0.000 0.243 11 I C 2.179 178.311 176.117 0.025 0.000 1.085 11 I CA 1.566 62.877 61.300 0.017 0.000 1.347 11 I CB -1.180 36.885 38.000 0.108 0.000 1.044 11 I HN 0.319 nan 8.210 nan 0.000 0.408 12 E N -0.022 120.236 120.200 0.097 0.000 2.110 12 E HA -0.255 4.100 4.350 0.008 0.000 0.193 12 E C 2.084 178.755 176.600 0.119 0.000 0.988 12 E CA 1.215 57.674 56.400 0.098 0.000 0.804 12 E CB -0.709 29.065 29.700 0.123 0.000 0.745 12 E HN 0.575 nan 8.360 nan 0.000 0.458 13 Y N 1.685 122.031 120.300 0.077 0.000 2.089 13 Y HA -0.166 4.388 4.550 0.008 0.000 0.282 13 Y C 2.243 178.211 175.900 0.114 0.000 1.139 13 Y CA 1.471 59.655 58.100 0.139 0.000 1.123 13 Y CB -0.566 38.125 38.460 0.385 0.000 0.980 13 Y HN -0.088 nan 8.280 nan 0.000 0.493 14 L N 0.289 121.394 121.223 -0.197 0.000 2.079 14 L HA -0.273 4.072 4.340 0.008 0.000 0.210 14 L C 2.440 179.272 176.870 -0.064 0.000 1.081 14 L CA 1.847 56.576 54.840 -0.185 0.000 0.752 14 L CB -0.672 41.232 42.059 -0.259 0.000 0.896 14 L HN 0.174 nan 8.230 nan 0.000 0.433 15 K N 0.171 120.528 120.400 -0.072 0.000 2.211 15 K HA -0.204 4.121 4.320 0.008 0.000 0.204 15 K C 1.929 178.455 176.600 -0.124 0.000 1.047 15 K CA 1.273 57.522 56.287 -0.064 0.000 0.935 15 K CB -0.068 32.409 32.500 -0.038 0.000 0.728 15 K HN 0.403 nan 8.250 nan 0.000 0.452 16 E N -0.548 119.513 120.200 -0.232 0.000 2.118 16 E HA -0.189 4.166 4.350 0.008 0.000 0.195 16 E C 1.451 177.741 176.600 -0.517 0.000 0.992 16 E CA 1.272 57.410 56.400 -0.438 0.000 0.804 16 E CB -0.050 29.223 29.700 -0.711 0.000 0.741 16 E HN 0.312 nan 8.360 nan 0.000 0.458 17 F N -0.245 119.603 119.950 -0.170 0.000 2.582 17 F HA 0.164 4.696 4.527 0.008 0.000 0.290 17 F C 0.773 176.515 175.800 -0.098 0.000 1.115 17 F CA 0.143 58.062 58.000 -0.135 0.000 1.445 17 F CB 0.736 39.633 39.000 -0.170 0.000 1.126 17 F HN -0.204 nan 8.300 nan 0.000 0.574 18 D N -0.292 120.147 120.400 0.065 0.000 2.763 18 D HA 0.091 4.736 4.640 0.008 0.000 0.235 18 D C -0.476 175.811 176.300 -0.021 0.000 1.334 18 D CA -0.254 53.755 54.000 0.016 0.000 0.950 18 D CB 1.261 42.072 40.800 0.019 0.000 1.433 18 D HN 0.234 nan 8.370 nan 0.000 0.580 19 D N 1.936 122.312 120.400 -0.040 0.000 2.363 19 D HA -0.053 4.592 4.640 0.008 0.000 0.220 19 D C 1.103 177.350 176.300 -0.089 0.000 0.994 19 D CA 0.612 54.577 54.000 -0.059 0.000 0.890 19 D CB 0.309 41.073 40.800 -0.059 0.000 0.906 19 D HN 0.185 nan 8.370 nan 0.000 0.530 20 K N 0.300 120.648 120.400 -0.087 0.000 2.365 20 K HA 0.054 4.379 4.320 0.008 0.000 0.199 20 K C 0.099 176.567 176.600 -0.221 0.000 1.045 20 K CA -0.013 56.163 56.287 -0.185 0.000 0.962 20 K CB 0.241 32.726 32.500 -0.025 0.000 0.759 20 K HN 0.074 nan 8.250 nan 0.000 0.469 21 V N 4.123 124.000 119.914 -0.061 0.000 2.752 21 V HA -0.063 4.062 4.120 0.008 0.000 0.306 21 V C -2.007 174.073 176.094 -0.023 0.000 1.099 21 V CA -0.901 61.407 62.300 0.013 0.000 1.240 21 V CB 0.097 31.932 31.823 0.021 0.000 0.887 21 V HN 0.177 nan 8.190 nan 0.000 0.499 22 P HA 0.092 nan 4.420 nan 0.000 0.271 22 P C -0.549 176.827 177.300 0.127 0.000 1.216 22 P CA -0.451 62.690 63.100 0.068 0.000 0.776 22 P CB 0.347 32.164 31.700 0.196 0.000 0.881 23 N N 1.043 119.800 118.700 0.095 0.000 2.412 23 N HA -0.027 4.718 4.740 0.008 0.000 0.258 23 N C 1.233 176.898 175.510 0.258 0.000 1.236 23 N CA 0.400 53.535 53.050 0.141 0.000 0.882 23 N CB 0.162 38.721 38.487 0.120 0.000 1.066 23 N HN 0.375 nan 8.380 nan 0.000 0.465 24 S N 1.552 117.401 115.700 0.248 0.000 2.499 24 S HA 0.124 4.598 4.470 0.008 0.000 0.225 24 S C 0.017 174.819 174.600 0.337 0.000 1.050 24 S CA 0.351 58.744 58.200 0.320 0.000 0.928 24 S CB 0.308 63.668 63.200 0.266 0.000 0.803 24 S HN 0.611 nan 8.310 nan 0.000 0.506 25 E N 0.743 121.054 120.200 0.184 0.000 2.293 25 E HA 0.508 4.863 4.350 0.008 0.000 0.270 25 E C -1.788 174.666 176.600 -0.244 0.000 0.879 25 E CA -0.657 55.787 56.400 0.072 0.000 0.756 25 E CB 1.787 31.529 29.700 0.070 0.000 1.208 25 E HN 0.142 nan 8.360 nan 0.000 0.428 26 D N 2.173 122.306 120.400 -0.446 0.000 2.769 26 D HA 0.166 4.811 4.640 0.008 0.000 0.219 26 D C -2.270 173.831 176.300 -0.331 0.000 1.245 26 D CA -1.672 51.944 54.000 -0.641 0.000 0.801 26 D CB 2.128 42.013 40.800 -1.524 0.000 1.598 26 D HN 0.085 nan 8.370 nan 0.000 0.485 27 P HA -0.031 nan 4.420 nan 0.000 0.219 27 P C 1.256 178.524 177.300 -0.054 0.000 1.150 27 P CA 0.886 63.934 63.100 -0.086 0.000 0.814 27 P CB 0.303 31.962 31.700 -0.068 0.000 0.787 28 T N -1.758 112.745 114.554 -0.085 0.000 2.962 28 T HA -0.080 4.275 4.350 0.008 0.000 0.270 28 T C 0.416 175.207 174.700 0.152 0.000 1.088 28 T CA 0.395 62.502 62.100 0.012 0.000 1.127 28 T CB -0.654 68.224 68.868 0.016 0.000 0.883 28 T HN -0.161 nan 8.240 nan 0.000 0.493 29 Y N 2.643 122.929 120.300 -0.024 0.000 2.544 29 Y HA 0.215 4.770 4.550 0.009 0.000 0.330 29 Y C 1.556 177.419 175.900 -0.062 0.000 1.136 29 Y CA -0.991 57.085 58.100 -0.041 0.000 1.417 29 Y CB 0.305 38.751 38.460 -0.024 0.000 1.229 29 Y HN 0.353 nan 8.280 nan 0.000 0.532 30 Q N 1.558 121.380 119.800 0.036 0.000 2.376 30 Q HA 0.114 4.459 4.340 0.008 0.000 0.206 30 Q C -0.133 175.791 176.000 -0.127 0.000 0.921 30 Q CA 0.528 56.298 55.803 -0.055 0.000 0.911 30 Q CB 0.560 29.235 28.738 -0.105 0.000 1.032 30 Q HN 0.581 nan 8.270 nan 0.000 0.510 31 N N 0.960 119.545 118.700 -0.191 0.000 2.357 31 N HA 0.344 5.088 4.740 0.008 0.000 0.284 31 N C -2.799 172.662 175.510 -0.082 0.000 1.236 31 N CA -1.420 51.505 53.050 -0.208 0.000 0.774 31 N CB 1.899 40.060 38.487 -0.543 0.000 1.534 31 N HN -0.123 nan 8.380 nan 0.000 0.478 32 P HA 0.032 nan 4.420 nan 0.000 0.269 32 P C -0.247 177.079 177.300 0.044 0.000 1.209 32 P CA -0.062 63.094 63.100 0.093 0.000 0.776 32 P CB 0.953 32.729 31.700 0.127 0.000 0.876 33 K N 1.370 121.803 120.400 0.055 0.000 2.491 33 K HA 0.195 4.520 4.320 0.008 0.000 0.279 33 K C 0.030 176.686 176.600 0.093 0.000 1.026 33 K CA 0.241 56.500 56.287 -0.047 0.000 1.070 33 K CB 0.154 32.670 32.500 0.026 0.000 0.887 33 K HN 0.582 nan 8.250 nan 0.000 0.481 34 A N 5.108 127.931 122.820 0.005 0.000 2.312 34 A HA 0.670 4.995 4.320 0.008 0.000 0.326 34 A C -0.827 176.790 177.584 0.055 0.000 1.172 34 A CA -0.616 51.527 52.037 0.177 0.000 0.821 34 A CB 0.422 19.528 19.000 0.177 0.000 1.166 34 A HN 0.600 nan 8.150 nan 0.000 0.493 35 F N 1.116 121.221 119.950 0.258 0.000 2.575 35 F HA 0.580 5.112 4.527 0.008 0.000 0.330 35 F C 0.272 176.234 175.800 0.270 0.000 1.056 35 F CA -0.962 57.179 58.000 0.234 0.000 0.964 35 F CB 1.447 40.554 39.000 0.178 0.000 1.258 35 F HN 0.265 nan 8.300 nan 0.000 0.484 36 I N 1.012 121.791 120.570 0.348 0.000 2.460 36 I HA 0.265 4.439 4.170 0.008 0.000 0.298 36 I C 0.645 176.850 176.117 0.147 0.000 0.989 36 I CA -0.589 60.814 61.300 0.171 0.000 1.173 36 I CB 1.152 39.188 38.000 0.060 0.000 1.338 36 I HN 0.709 nan 8.210 nan 0.000 0.456 37 G N 7.053 115.932 108.800 0.132 0.000 3.101 37 G HA2 0.417 4.381 3.960 0.008 0.000 0.272 37 G HA3 0.417 4.381 3.960 0.008 0.000 0.272 37 G C 0.397 175.334 174.900 0.062 0.000 0.801 37 G CA -0.153 45.095 45.100 0.247 0.000 1.978 37 G HN 0.642 nan 8.290 nan 0.000 0.591 38 I N 0.452 120.998 120.570 -0.041 0.000 6.568 38 I HA -0.198 3.977 4.170 0.008 0.000 0.126 38 I C 0.929 177.028 176.117 -0.029 0.000 1.827 38 I CA -0.244 61.028 61.300 -0.047 0.000 2.037 38 I CB -1.353 36.620 38.000 -0.046 0.000 3.509 38 I HN 0.257 nan 8.210 nan 0.000 0.169 39 V N 5.821 125.725 119.914 -0.017 0.000 2.992 39 V HA 0.282 4.407 4.120 0.008 0.000 0.250 39 V C 0.662 176.719 176.094 -0.062 0.000 1.090 39 V CA 1.279 63.553 62.300 -0.044 0.000 1.101 39 V CB 0.797 32.609 31.823 -0.017 0.000 0.743 39 V HN 0.499 nan 8.190 nan 0.000 0.468 40 L N 0.451 121.662 121.223 -0.020 0.000 2.526 40 L HA 0.519 4.864 4.340 0.008 0.000 0.263 40 L C -1.381 175.522 176.870 0.055 0.000 0.943 40 L CA -0.384 54.438 54.840 -0.031 0.000 0.859 40 L CB 2.275 44.249 42.059 -0.141 0.000 1.313 40 L HN 0.129 nan 8.230 nan 0.000 0.406 41 E N 5.443 125.656 120.200 0.023 0.000 2.255 41 E HA 0.604 4.959 4.350 0.008 0.000 0.256 41 E C -1.808 174.806 176.600 0.024 0.000 0.887 41 E CA -0.402 56.021 56.400 0.039 0.000 0.782 41 E CB 2.129 31.832 29.700 0.004 0.000 1.214 41 E HN 0.586 nan 8.360 nan 0.000 0.417 42 I N 3.024 123.628 120.570 0.055 0.000 2.842 42 I HA 0.128 4.303 4.170 0.008 0.000 0.297 42 I C -0.839 175.270 176.117 -0.013 0.000 1.380 42 I CA -0.335 60.978 61.300 0.022 0.000 1.018 42 I CB 1.872 39.887 38.000 0.025 0.000 1.311 42 I HN 0.553 nan 8.210 nan 0.000 0.439 43 Q N 4.344 124.103 119.800 -0.068 0.000 2.461 43 Q HA -0.211 4.134 4.340 0.008 0.000 0.273 43 Q C 0.808 176.549 176.000 -0.432 0.000 1.163 43 Q CA 1.366 57.070 55.803 -0.164 0.000 0.929 43 Q CB -1.818 26.887 28.738 -0.056 0.000 1.334 43 Q HN 1.423 nan 8.270 nan 0.000 0.499 44 G N -0.014 108.618 108.800 -0.279 0.000 2.160 44 G HA2 -0.290 3.675 3.960 0.008 0.000 0.251 44 G HA3 -0.290 3.675 3.960 0.008 0.000 0.251 44 G C -0.105 174.621 174.900 -0.290 0.000 1.008 44 G CA 0.658 45.602 45.100 -0.261 0.000 0.724 44 G HN 0.566 nan 8.290 nan 0.000 0.514 45 H N -0.181 118.927 119.070 0.063 0.000 2.529 45 H HA 0.559 5.119 4.556 0.008 0.000 0.348 45 H C 0.068 175.371 175.328 -0.043 0.000 1.152 45 H CA -0.505 55.546 56.048 0.005 0.000 1.202 45 H CB 1.380 31.122 29.762 -0.034 0.000 1.562 45 H HN 0.237 nan 8.280 nan 0.000 0.515 46 K N 2.583 122.963 120.400 -0.034 0.000 2.394 46 K HA 0.303 4.628 4.320 0.008 0.000 0.260 46 K C -1.028 175.434 176.600 -0.230 0.000 0.967 46 K CA -0.474 55.764 56.287 -0.081 0.000 0.855 46 K CB 1.413 33.852 32.500 -0.100 0.000 1.101 46 K HN 0.409 nan 8.250 nan 0.000 0.433 47 Y N 2.431 122.658 120.300 -0.121 0.000 2.323 47 Y HA 0.368 4.923 4.550 0.008 0.000 0.331 47 Y C 0.115 175.946 175.900 -0.114 0.000 1.092 47 Y CA -0.654 57.371 58.100 -0.125 0.000 1.150 47 Y CB 1.091 39.473 38.460 -0.129 0.000 1.200 47 Y HN 0.253 nan 8.280 nan 0.000 0.472 48 L N 2.982 124.230 121.223 0.042 0.000 2.342 48 L HA 0.871 5.215 4.340 0.008 0.000 0.271 48 L C -0.481 176.565 176.870 0.292 0.000 1.008 48 L CA -1.177 53.712 54.840 0.081 0.000 0.818 48 L CB 1.863 43.879 42.059 -0.072 0.000 1.296 48 L HN 0.653 nan 8.230 nan 0.000 0.427 49 A N 2.992 126.008 122.820 0.327 0.000 2.350 49 A HA 0.870 5.195 4.320 0.008 0.000 0.324 49 A C -2.664 175.097 177.584 0.295 0.000 1.118 49 A CA -1.652 50.583 52.037 0.330 0.000 0.783 49 A CB 1.386 20.497 19.000 0.186 0.000 1.236 49 A HN 0.369 nan 8.150 nan 0.000 0.457 50 P HA 0.385 nan 4.420 nan 0.000 0.279 50 P C -0.792 176.446 177.300 -0.103 0.000 1.239 50 P CA -0.075 62.821 63.100 -0.340 0.000 0.789 50 P CB 0.857 32.391 31.700 -0.277 0.000 0.933 51 L N 1.826 122.968 121.223 -0.135 0.000 2.357 51 L HA 0.573 4.918 4.340 0.008 0.000 0.273 51 L C 1.126 177.969 176.870 -0.045 0.000 1.080 51 L CA -0.071 54.762 54.840 -0.013 0.000 0.803 51 L CB 1.317 43.412 42.059 0.060 0.000 1.174 51 L HN 0.400 nan 8.230 nan 0.000 0.443 52 T N 0.342 114.898 114.554 0.002 0.000 2.909 52 T HA 0.447 4.801 4.350 0.008 0.000 0.299 52 T C -0.351 174.369 174.700 0.035 0.000 1.073 52 T CA -0.616 61.495 62.100 0.020 0.000 0.999 52 T CB 1.445 70.377 68.868 0.106 0.000 1.098 52 T HN 0.703 nan 8.240 nan 0.000 0.477 53 S N 3.979 119.698 115.700 0.032 0.000 2.614 53 S HA 0.546 5.020 4.470 0.008 0.000 0.265 53 S C -2.692 171.958 174.600 0.084 0.000 1.303 53 S CA -1.115 57.104 58.200 0.031 0.000 1.000 53 S CB 0.024 63.222 63.200 -0.003 0.000 0.935 53 S HN 0.581 nan 8.310 nan 0.000 0.551 54 P HA 0.282 nan 4.420 nan 0.000 0.265 54 P C -0.702 176.470 177.300 -0.213 0.000 1.193 54 P CA 0.060 63.174 63.100 0.024 0.000 0.765 54 P CB 0.260 31.948 31.700 -0.020 0.000 0.823 55 K N 2.149 122.104 120.400 -0.741 0.000 2.443 55 K HA 0.235 4.560 4.320 0.008 0.000 0.251 55 K C 1.255 177.413 176.600 -0.737 0.000 0.972 55 K CA -0.937 54.902 56.287 -0.747 0.000 0.833 55 K CB 1.363 33.337 32.500 -0.876 0.000 1.317 55 K HN 0.155 nan 8.250 nan 0.000 0.441 56 K N 1.868 122.058 120.400 -0.350 0.000 2.032 56 K HA -0.181 4.144 4.320 0.008 0.000 0.209 56 K C 1.493 178.006 176.600 -0.145 0.000 1.048 56 K CA 1.849 58.030 56.287 -0.178 0.000 0.927 56 K CB -0.540 31.936 32.500 -0.040 0.000 0.712 56 K HN 0.917 nan 8.250 nan 0.000 0.441 57 W N 1.955 123.181 121.300 -0.123 0.000 2.424 57 W HA -0.119 4.547 4.660 0.009 0.000 0.264 57 W C 1.196 177.753 176.519 0.063 0.000 1.229 57 W CA 0.880 58.209 57.345 -0.027 0.000 1.208 57 W CB -1.465 27.995 29.460 0.000 0.000 1.127 57 W HN 0.239 nan 8.180 nan 0.000 0.588 58 H N 1.196 119.939 119.070 -0.545 0.000 2.457 58 H HA -0.135 4.426 4.556 0.008 0.000 0.297 58 H C 1.763 176.999 175.328 -0.153 0.000 1.092 58 H CA 1.221 56.971 56.048 -0.497 0.000 1.309 58 H CB -0.140 29.279 29.762 -0.572 0.000 1.382 58 H HN 0.087 nan 8.280 nan 0.000 0.535 59 N N 0.919 119.631 118.700 0.020 0.000 2.348 59 N HA -0.127 4.618 4.740 0.008 0.000 0.185 59 N C 0.544 176.087 175.510 0.055 0.000 1.019 59 N CA 1.011 54.074 53.050 0.021 0.000 0.880 59 N CB -0.233 38.259 38.487 0.008 0.000 0.965 59 N HN 0.566 nan 8.380 nan 0.000 0.437 60 N N -0.159 118.612 118.700 0.118 0.000 2.235 60 N HA 0.053 4.798 4.740 0.008 0.000 0.209 60 N C -0.407 175.184 175.510 0.135 0.000 1.122 60 N CA -0.233 52.892 53.050 0.124 0.000 0.845 60 N CB 0.898 39.475 38.487 0.150 0.000 1.004 60 N HN 0.013 nan 8.380 nan 0.000 0.499 61 V N -0.713 119.277 119.914 0.126 0.000 2.407 61 V HA 0.417 4.542 4.120 0.008 0.000 0.278 61 V C -0.180 175.944 176.094 0.050 0.000 1.037 61 V CA -1.023 61.343 62.300 0.110 0.000 0.900 61 V CB 1.081 32.978 31.823 0.123 0.000 0.983 61 V HN -0.017 nan 8.190 nan 0.000 0.459 62 K N 3.437 123.867 120.400 0.050 0.000 2.098 62 K HA 0.416 4.741 4.320 0.008 0.000 0.261 62 K C 0.837 177.456 176.600 0.031 0.000 0.987 62 K CA -0.624 55.683 56.287 0.033 0.000 0.916 62 K CB 1.525 34.047 32.500 0.036 0.000 1.039 62 K HN 0.684 nan 8.250 nan 0.000 0.455 63 E N 1.008 121.223 120.200 0.024 0.000 2.208 63 E HA -0.208 4.146 4.350 0.008 0.000 0.202 63 E C 1.544 178.185 176.600 0.068 0.000 1.014 63 E CA 1.955 58.377 56.400 0.037 0.000 0.819 63 E CB -0.052 29.677 29.700 0.048 0.000 0.735 63 E HN 0.711 nan 8.360 nan 0.000 0.469 64 S N 0.337 116.071 115.700 0.056 0.000 2.607 64 S HA -0.018 4.457 4.470 0.008 0.000 0.224 64 S C 1.015 175.651 174.600 0.061 0.000 0.969 64 S CA 0.098 58.333 58.200 0.057 0.000 0.927 64 S CB 0.036 63.261 63.200 0.042 0.000 0.772 64 S HN 0.035 nan 8.310 nan 0.000 0.533 65 S N 0.670 116.411 115.700 0.068 0.000 2.549 65 S HA 0.305 4.780 4.470 0.008 0.000 0.283 65 S C 0.816 175.461 174.600 0.075 0.000 1.320 65 S CA -0.714 57.526 58.200 0.067 0.000 1.058 65 S CB 0.494 63.738 63.200 0.073 0.000 0.882 65 S HN 0.365 nan 8.310 nan 0.000 0.498 66 L N 4.578 125.832 121.223 0.052 0.000 2.375 66 L HA 0.198 4.543 4.340 0.008 0.000 0.215 66 L C 2.348 179.239 176.870 0.035 0.000 1.108 66 L CA 1.321 56.184 54.840 0.039 0.000 0.830 66 L CB -1.165 40.907 42.059 0.020 0.000 0.959 66 L HN 0.725 nan 8.230 nan 0.000 0.457 67 S N -1.782 113.938 115.700 0.033 0.000 2.414 67 S HA 0.008 4.483 4.470 0.008 0.000 0.227 67 S C 0.782 175.404 174.600 0.036 0.000 1.022 67 S CA 0.186 58.389 58.200 0.006 0.000 0.958 67 S CB -0.028 63.166 63.200 -0.009 0.000 0.797 67 S HN 0.375 nan 8.310 nan 0.000 0.493 68 C N 1.089 120.438 119.300 0.083 0.000 2.609 68 C HA 0.667 5.132 4.460 0.008 0.000 0.313 68 C C -0.865 174.217 174.990 0.153 0.000 1.175 68 C CA -1.241 57.835 59.018 0.097 0.000 1.434 68 C CB 0.776 28.563 27.740 0.079 0.000 2.005 68 C HN 0.494 nan 8.230 nan 0.000 0.471 69 F N 3.077 123.029 119.950 0.004 0.000 2.403 69 F HA 0.457 4.988 4.527 0.006 0.000 0.355 69 F C 0.315 176.131 175.800 0.027 0.000 1.119 69 F CA -0.394 57.623 58.000 0.027 0.000 1.007 69 F CB 0.517 39.536 39.000 0.032 0.000 1.194 69 F HN 0.518 nan 8.300 nan 0.000 0.443 70 K N 5.090 125.220 120.400 -0.450 0.000 2.382 70 K HA 0.307 4.631 4.320 0.008 0.000 0.275 70 K C -1.121 175.234 176.600 -0.407 0.000 1.009 70 K CA -0.355 55.715 56.287 -0.361 0.000 0.970 70 K CB 0.650 32.992 32.500 -0.264 0.000 0.934 70 K HN 0.426 nan 8.250 nan 0.000 0.479 71 L N 4.316 125.401 121.223 -0.231 0.000 2.325 71 L HA 0.400 4.745 4.340 0.008 0.000 0.278 71 L C 0.157 176.756 176.870 -0.452 0.000 1.023 71 L CA -0.181 54.484 54.840 -0.291 0.000 0.811 71 L CB 1.114 43.155 42.059 -0.031 0.000 1.249 71 L HN 0.752 nan 8.230 nan 0.000 0.431 72 H N 0.337 118.826 119.070 -0.969 0.000 2.990 72 H HA 0.353 4.912 4.556 0.005 0.000 0.336 72 H C -1.030 173.915 175.328 -0.637 0.000 1.306 72 H CA -0.925 54.746 56.048 -0.629 0.000 1.118 72 H CB 1.416 30.894 29.762 -0.473 0.000 1.856 72 H HN 0.579 nan 8.280 nan 0.000 0.538 73 E N 1.501 121.621 120.200 -0.133 0.000 2.415 73 E HA -0.017 4.338 4.350 0.008 0.000 0.263 73 E C -0.372 176.259 176.600 0.052 0.000 0.995 73 E CA -0.416 55.959 56.400 -0.041 0.000 0.915 73 E CB 0.411 30.125 29.700 0.023 0.000 0.951 73 E HN 0.429 nan 8.360 nan 0.000 0.449 74 N N 3.339 122.112 118.700 0.122 0.000 2.301 74 N HA -0.104 4.640 4.740 0.008 0.000 0.267 74 N C 0.794 176.398 175.510 0.156 0.000 1.304 74 N CA 1.202 54.375 53.050 0.205 0.000 0.851 74 N CB 0.459 39.055 38.487 0.182 0.000 1.070 74 N HN 0.868 nan 8.380 nan 0.000 0.483 75 G N 1.337 110.247 108.800 0.183 0.000 2.220 75 G HA2 -0.290 3.675 3.960 0.008 0.000 0.269 75 G HA3 -0.290 3.675 3.960 0.008 0.000 0.269 75 G C 0.173 175.123 174.900 0.083 0.000 0.977 75 G CA 0.296 45.467 45.100 0.119 0.000 0.634 75 G HN 0.507 nan 8.290 nan 0.000 0.539 76 V N 0.906 120.878 119.914 0.097 0.000 2.320 76 V HA 0.270 4.395 4.120 0.008 0.000 0.257 76 V C -0.808 175.275 176.094 -0.019 0.000 0.996 76 V CA -0.455 61.864 62.300 0.033 0.000 0.928 76 V CB 1.378 33.218 31.823 0.028 0.000 1.169 76 V HN 0.055 nan 8.190 nan 0.000 0.475 77 P HA -0.208 nan 4.420 nan 0.000 0.217 77 P C 1.555 178.682 177.300 -0.288 0.000 1.148 77 P CA 1.300 64.134 63.100 -0.443 0.000 0.828 77 P CB 0.289 31.778 31.700 -0.353 0.000 0.783 78 E N -1.053 119.057 120.200 -0.150 0.000 2.482 78 E HA -0.105 4.250 4.350 0.008 0.000 0.196 78 E C 0.365 176.918 176.600 -0.080 0.000 1.047 78 E CA 0.555 56.891 56.400 -0.107 0.000 0.869 78 E CB -1.022 28.635 29.700 -0.072 0.000 0.836 78 E HN 0.131 nan 8.360 nan 0.000 0.520 79 N N 2.478 121.137 118.700 -0.067 0.000 3.083 79 N HA -0.001 4.744 4.740 0.008 0.000 0.260 79 N C -0.671 174.815 175.510 -0.041 0.000 1.163 79 N CA -0.179 52.847 53.050 -0.040 0.000 1.060 79 N CB 0.147 38.623 38.487 -0.018 0.000 1.345 79 N HN -0.001 nan 8.380 nan 0.000 0.515 80 Q N 1.454 121.221 119.800 -0.057 0.000 2.337 80 Q HA 0.086 4.431 4.340 0.008 0.000 0.270 80 Q C -0.065 175.906 176.000 -0.050 0.000 1.002 80 Q CA 0.045 55.813 55.803 -0.059 0.000 0.888 80 Q CB 1.288 29.986 28.738 -0.067 0.000 1.222 80 Q HN 0.392 nan 8.270 nan 0.000 0.400 81 L N 1.905 123.089 121.223 -0.065 0.000 3.255 81 L HA 0.277 4.622 4.340 0.008 0.000 0.293 81 L C 0.808 177.656 176.870 -0.037 0.000 1.302 81 L CA 0.575 55.388 54.840 -0.045 0.000 0.977 81 L CB -0.121 41.907 42.059 -0.052 0.000 1.390 81 L HN 0.885 nan 8.230 nan 0.000 0.588 82 G N 0.794 109.567 108.800 -0.045 0.000 2.598 82 G HA2 -0.061 3.904 3.960 0.008 0.000 0.244 82 G HA3 -0.061 3.904 3.960 0.008 0.000 0.244 82 G C -0.820 173.999 174.900 -0.134 0.000 1.302 82 G CA 0.016 45.083 45.100 -0.056 0.000 0.903 82 G HN 0.547 nan 8.290 nan 0.000 0.575 83 L N -3.203 117.931 121.223 -0.148 0.000 2.540 83 L HA 0.843 5.187 4.340 0.008 0.000 0.256 83 L C -0.269 176.595 176.870 -0.010 0.000 1.001 83 L CA -1.296 53.461 54.840 -0.138 0.000 0.843 83 L CB 1.420 43.269 42.059 -0.350 0.000 1.436 83 L HN 0.800 nan 8.230 nan 0.000 0.410 84 I N 2.077 122.704 120.570 0.095 0.000 2.352 84 I HA 0.266 4.440 4.170 0.008 0.000 0.290 84 I C 0.094 176.277 176.117 0.110 0.000 1.036 84 I CA -0.099 61.279 61.300 0.130 0.000 1.336 84 I CB 0.784 38.899 38.000 0.192 0.000 1.407 84 I HN 0.605 nan 8.210 nan 0.000 0.497 85 N N 7.229 125.998 118.700 0.115 0.000 3.124 85 N HA 0.186 4.931 4.740 0.008 0.000 0.284 85 N C 1.098 176.666 175.510 0.097 0.000 1.209 85 N CA -0.010 53.117 53.050 0.128 0.000 1.149 85 N CB 0.517 39.154 38.487 0.251 0.000 1.434 85 N HN 0.605 nan 8.380 nan 0.000 0.529 86 L N 1.181 122.444 121.223 0.067 0.000 2.081 86 L HA -0.254 4.091 4.340 0.008 0.000 0.212 86 L C 2.203 179.101 176.870 0.047 0.000 1.080 86 L CA 1.342 56.215 54.840 0.055 0.000 0.754 86 L CB -0.294 41.781 42.059 0.026 0.000 0.893 86 L HN 0.456 nan 8.230 nan 0.000 0.433 87 K N -0.228 120.101 120.400 -0.118 0.000 2.442 87 K HA -0.115 4.210 4.320 0.008 0.000 0.198 87 K C 0.881 177.307 176.600 -0.290 0.000 1.042 87 K CA 1.243 57.388 56.287 -0.236 0.000 0.958 87 K CB -0.203 32.005 32.500 -0.488 0.000 0.766 87 K HN 0.284 nan 8.250 nan 0.000 0.474 88 F N 2.462 122.536 119.950 0.207 0.000 2.791 88 F HA 0.313 4.845 4.527 0.009 0.000 0.308 88 F C 0.478 176.456 175.800 0.296 0.000 1.138 88 F CA -1.530 56.593 58.000 0.205 0.000 1.294 88 F CB 0.230 39.324 39.000 0.157 0.000 0.975 88 F HN -0.060 nan 8.300 nan 0.000 0.512 89 M N 2.101 121.983 119.600 0.471 0.000 2.232 89 M HA 0.494 4.979 4.480 0.008 0.000 0.321 89 M C -0.323 176.335 176.300 0.596 0.000 1.101 89 M CA 0.129 55.710 55.300 0.468 0.000 1.181 89 M CB 0.825 33.610 32.600 0.308 0.000 1.432 89 M HN 0.241 nan 8.290 nan 0.000 0.457 90 I N -1.337 119.507 120.570 0.457 0.000 2.802 90 I HA 0.678 4.853 4.170 0.008 0.000 0.298 90 I C -2.840 173.072 176.117 -0.343 0.000 1.176 90 I CA -2.557 58.860 61.300 0.195 0.000 1.025 90 I CB 2.373 40.445 38.000 0.121 0.000 1.243 90 I HN 0.493 nan 8.210 nan 0.000 0.424 91 P HA 0.360 nan 4.420 nan 0.000 0.275 91 P C -0.913 175.994 177.300 -0.655 0.000 1.228 91 P CA 0.032 62.413 63.100 -1.198 0.000 0.786 91 P CB 1.336 32.085 31.700 -1.584 0.000 0.927 92 I N -0.432 119.835 120.570 -0.505 0.000 2.892 92 I HA 0.581 4.756 4.170 0.008 0.000 0.306 92 I C -0.504 175.495 176.117 -0.198 0.000 1.078 92 I CA -1.373 59.739 61.300 -0.312 0.000 1.032 92 I CB 1.592 39.372 38.000 -0.365 0.000 1.229 92 I HN 0.126 nan 8.210 nan 0.000 0.435 93 I N 3.155 123.508 120.570 -0.363 0.000 2.359 93 I HA 0.319 4.494 4.170 0.008 0.000 0.294 93 I C 1.044 177.006 176.117 -0.258 0.000 0.987 93 I CA -0.414 60.758 61.300 -0.214 0.000 1.225 93 I CB 1.628 39.463 38.000 -0.275 0.000 1.366 93 I HN 0.748 nan 8.210 nan 0.000 0.466 94 E N 4.458 124.580 120.200 -0.130 0.000 2.118 94 E HA -0.228 4.127 4.350 0.008 0.000 0.195 94 E C 1.950 178.496 176.600 -0.090 0.000 0.992 94 E CA 1.430 57.770 56.400 -0.100 0.000 0.804 94 E CB 0.013 29.688 29.700 -0.041 0.000 0.741 94 E HN 0.827 nan 8.360 nan 0.000 0.458 95 A N 1.460 124.229 122.820 -0.085 0.000 2.121 95 A HA -0.130 4.195 4.320 0.008 0.000 0.218 95 A C 1.625 179.155 177.584 -0.091 0.000 1.154 95 A CA 0.928 52.932 52.037 -0.055 0.000 0.679 95 A CB 0.014 19.006 19.000 -0.015 0.000 0.795 95 A HN 0.001 nan 8.150 nan 0.000 0.458 96 E N -0.690 119.376 120.200 -0.225 0.000 2.444 96 E HA 0.277 4.632 4.350 0.008 0.000 0.191 96 E C -0.483 175.974 176.600 -0.239 0.000 1.041 96 E CA 0.125 56.349 56.400 -0.293 0.000 0.883 96 E CB 0.339 29.630 29.700 -0.682 0.000 1.024 96 E HN 0.256 nan 8.360 nan 0.000 0.470 97 V N -0.067 119.754 119.914 -0.155 0.000 3.001 97 V HA 0.565 4.690 4.120 0.008 0.000 0.314 97 V C -0.777 175.364 176.094 0.080 0.000 1.099 97 V CA -0.722 61.537 62.300 -0.070 0.000 0.989 97 V CB 2.388 34.122 31.823 -0.148 0.000 1.040 97 V HN 0.008 nan 8.190 nan 0.000 0.434 98 S N 3.363 119.182 115.700 0.197 0.000 2.626 98 S HA 0.540 5.015 4.470 0.008 0.000 0.275 98 S C -1.119 173.531 174.600 0.084 0.000 1.175 98 S CA -0.570 57.714 58.200 0.140 0.000 0.982 98 S CB 0.823 64.070 63.200 0.078 0.000 1.093 98 S HN 0.588 nan 8.310 nan 0.000 0.472 99 L N 4.613 125.773 121.223 -0.104 0.000 2.485 99 L HA 0.235 4.580 4.340 0.008 0.000 0.275 99 L C 0.348 177.147 176.870 -0.118 0.000 1.207 99 L CA -0.190 54.444 54.840 -0.342 0.000 0.855 99 L CB 0.267 42.127 42.059 -0.333 0.000 1.114 99 L HN 0.555 nan 8.230 nan 0.000 0.485 100 L N 2.730 123.906 121.223 -0.078 0.000 2.490 100 L HA 0.006 4.351 4.340 0.008 0.000 0.274 100 L C 0.373 177.225 176.870 -0.031 0.000 1.201 100 L CA 0.056 54.887 54.840 -0.014 0.000 0.869 100 L CB 0.156 42.216 42.059 0.002 0.000 1.123 100 L HN 0.584 nan 8.230 nan 0.000 0.484 101 D N 3.482 123.875 120.400 -0.013 0.000 2.564 101 D HA 0.172 4.817 4.640 0.008 0.000 0.226 101 D C 1.081 177.380 176.300 -0.002 0.000 1.149 101 D CA -0.110 53.886 54.000 -0.006 0.000 0.994 101 D CB 0.500 41.303 40.800 0.004 0.000 1.029 101 D HN 0.412 nan 8.370 nan 0.000 0.517 102 L N 1.538 122.758 121.223 -0.006 0.000 2.131 102 L HA -0.024 4.321 4.340 0.008 0.000 0.210 102 L C 2.451 179.350 176.870 0.048 0.000 1.092 102 L CA 1.139 55.973 54.840 -0.010 0.000 0.759 102 L CB -0.238 41.802 42.059 -0.032 0.000 0.903 102 L HN 0.387 nan 8.230 nan 0.000 0.435 103 G N -0.060 108.773 108.800 0.056 0.000 2.450 103 G HA2 -0.243 3.722 3.960 0.008 0.000 0.220 103 G HA3 -0.243 3.722 3.960 0.008 0.000 0.220 103 G C 1.358 176.282 174.900 0.041 0.000 1.130 103 G CA 0.652 45.786 45.100 0.056 0.000 0.760 103 G HN 0.345 nan 8.290 nan 0.000 0.557 104 N N -0.159 118.559 118.700 0.029 0.000 2.280 104 N HA 0.163 4.908 4.740 0.008 0.000 0.192 104 N C 0.636 176.161 175.510 0.025 0.000 1.109 104 N CA -0.041 53.024 53.050 0.025 0.000 0.855 104 N CB 0.220 38.719 38.487 0.020 0.000 0.974 104 N HN 0.303 nan 8.380 nan 0.000 0.482 105 M N 2.643 122.258 119.600 0.024 0.000 2.200 105 M HA 0.162 4.647 4.480 0.008 0.000 0.355 105 M C -2.004 174.315 176.300 0.031 0.000 1.283 105 M CA -1.286 54.027 55.300 0.022 0.000 1.124 105 M CB 0.779 33.380 32.600 0.002 0.000 1.625 105 M HN -0.172 nan 8.290 nan 0.000 0.463 106 P HA -0.012 nan 4.420 nan 0.000 0.268 106 P C -0.952 176.372 177.300 0.039 0.000 1.208 106 P CA -0.056 63.064 63.100 0.033 0.000 0.777 106 P CB 0.304 32.023 31.700 0.031 0.000 0.875 107 N N 0.802 119.526 118.700 0.039 0.000 2.971 107 N HA 0.076 4.821 4.740 0.008 0.000 0.294 107 N C 0.419 175.954 175.510 0.043 0.000 1.210 107 N CA 0.158 53.236 53.050 0.045 0.000 1.157 107 N CB -0.653 37.859 38.487 0.042 0.000 1.450 107 N HN 0.449 nan 8.380 nan 0.000 0.527 108 T N -2.256 112.327 114.554 0.048 0.000 2.862 108 T HA 0.385 4.740 4.350 0.008 0.000 0.276 108 T C -1.527 173.208 174.700 0.058 0.000 0.974 108 T CA -1.694 60.439 62.100 0.055 0.000 0.966 108 T CB 1.521 70.435 68.868 0.077 0.000 1.072 108 T HN -0.049 nan 8.240 nan 0.000 0.538 109 P HA -0.033 nan 4.420 nan 0.000 0.217 109 P C 1.222 178.569 177.300 0.078 0.000 1.150 109 P CA 0.874 64.010 63.100 0.060 0.000 0.832 109 P CB -0.214 31.520 31.700 0.055 0.000 0.787 110 Y N 1.269 121.540 120.300 -0.048 0.000 2.114 110 Y HA -0.303 4.252 4.550 0.008 0.000 0.282 110 Y C 2.527 178.354 175.900 -0.122 0.000 1.165 110 Y CA 1.815 59.863 58.100 -0.086 0.000 1.148 110 Y CB -0.230 38.175 38.460 -0.093 0.000 0.972 110 Y HN -0.208 nan 8.280 nan 0.000 0.504 111 K N 0.300 120.606 120.400 -0.157 0.000 2.032 111 K HA -0.249 4.075 4.320 0.008 0.000 0.209 111 K C 2.181 178.671 176.600 -0.184 0.000 1.048 111 K CA 1.893 58.016 56.287 -0.273 0.000 0.927 111 K CB -0.167 32.278 32.500 -0.092 0.000 0.712 111 K HN 0.330 nan 8.250 nan 0.000 0.441 112 R N 0.054 120.541 120.500 -0.023 0.000 2.091 112 R HA -0.158 4.187 4.340 0.008 0.000 0.238 112 R C 2.482 178.786 176.300 0.006 0.000 1.136 112 R CA 1.923 58.058 56.100 0.058 0.000 0.959 112 R CB -0.322 30.010 30.300 0.053 0.000 0.856 112 R HN 0.364 nan 8.270 nan 0.000 0.437 113 M N 0.792 120.346 119.600 -0.077 0.000 2.086 113 M HA -0.168 4.317 4.480 0.008 0.000 0.261 113 M C 2.102 178.297 176.300 -0.174 0.000 1.067 113 M CA 1.641 56.887 55.300 -0.090 0.000 1.116 113 M CB -0.070 32.488 32.600 -0.070 0.000 1.348 113 M HN 0.161 nan 8.290 nan 0.000 0.407 114 L N -0.803 120.157 121.223 -0.438 0.000 2.089 114 L HA -0.288 4.056 4.340 0.008 0.000 0.213 114 L C 2.258 178.996 176.870 -0.220 0.000 1.079 114 L CA 1.551 56.020 54.840 -0.619 0.000 0.758 114 L CB -0.932 40.480 42.059 -1.078 0.000 0.891 114 L HN 0.331 nan 8.230 nan 0.000 0.433 115 Y N -0.259 120.004 120.300 -0.061 0.000 2.457 115 Y HA -0.077 4.477 4.550 0.007 0.000 0.292 115 Y C 2.512 178.446 175.900 0.056 0.000 1.125 115 Y CA 0.556 58.675 58.100 0.031 0.000 1.254 115 Y CB -0.135 38.327 38.460 0.003 0.000 1.012 115 Y HN 0.014 nan 8.280 nan 0.000 0.555 116 K N 0.165 120.671 120.400 0.176 0.000 2.116 116 K HA -0.102 4.222 4.320 0.008 0.000 0.203 116 K C 1.872 178.567 176.600 0.157 0.000 1.052 116 K CA 0.908 57.275 56.287 0.133 0.000 0.952 116 K CB -0.228 32.315 32.500 0.072 0.000 0.729 116 K HN 0.472 nan 8.250 nan 0.000 0.446 117 Q N 0.662 120.558 119.800 0.160 0.000 2.046 117 Q HA -0.040 4.305 4.340 0.008 0.000 0.200 117 Q C 2.211 178.394 176.000 0.303 0.000 0.975 117 Q CA 0.845 56.789 55.803 0.234 0.000 0.836 117 Q CB -0.067 28.820 28.738 0.248 0.000 0.896 117 Q HN 0.208 nan 8.270 nan 0.000 0.428 118 L N 0.759 122.183 121.223 0.334 0.000 2.012 118 L HA -0.274 4.070 4.340 0.008 0.000 0.210 118 L C 2.559 179.524 176.870 0.158 0.000 1.073 118 L CA 1.615 56.592 54.840 0.228 0.000 0.748 118 L CB -0.335 41.912 42.059 0.314 0.000 0.891 118 L HN 0.426 nan 8.230 nan 0.000 0.431 119 Q N -0.984 118.932 119.800 0.192 0.000 2.170 119 Q HA -0.266 4.079 4.340 0.008 0.000 0.203 119 Q C 2.158 178.239 176.000 0.136 0.000 0.976 119 Q CA 1.815 57.700 55.803 0.137 0.000 0.858 119 Q CB -0.133 28.686 28.738 0.134 0.000 0.907 119 Q HN 0.522 nan 8.270 nan 0.000 0.433 120 F N 0.469 120.441 119.950 0.035 0.000 2.098 120 F HA -0.128 4.401 4.527 0.003 0.000 0.294 120 F C 1.898 177.723 175.800 0.040 0.000 1.107 120 F CA 1.079 59.084 58.000 0.008 0.000 1.234 120 F CB -0.055 38.921 39.000 -0.041 0.000 1.002 120 F HN -0.002 nan 8.300 nan 0.000 0.472 121 I N 0.521 121.143 120.570 0.087 0.000 2.151 121 I HA -0.376 3.799 4.170 0.008 0.000 0.243 121 I C 2.681 178.705 176.117 -0.156 0.000 1.080 121 I CA 1.877 63.149 61.300 -0.046 0.000 1.339 121 I CB -0.610 37.388 38.000 -0.003 0.000 1.039 121 I HN 0.151 nan 8.210 nan 0.000 0.409 122 R N 1.335 121.777 120.500 -0.097 0.000 2.091 122 R HA -0.189 4.156 4.340 0.008 0.000 0.238 122 R C 2.277 178.499 176.300 -0.129 0.000 1.136 122 R CA 1.720 57.761 56.100 -0.099 0.000 0.959 122 R CB -0.302 29.970 30.300 -0.048 0.000 0.856 122 R HN 0.366 nan 8.270 nan 0.000 0.437 123 A N 0.451 123.183 122.820 -0.148 0.000 2.121 123 A HA -0.064 4.261 4.320 0.008 0.000 0.218 123 A C 1.130 178.580 177.584 -0.224 0.000 1.154 123 A CA 1.189 53.130 52.037 -0.160 0.000 0.679 123 A CB -0.115 18.799 19.000 -0.143 0.000 0.795 123 A HN 0.451 nan 8.150 nan 0.000 0.458 124 N N -0.601 117.911 118.700 -0.313 0.000 2.235 124 N HA 0.000 4.745 4.740 0.008 0.000 0.231 124 N C 1.387 176.699 175.510 -0.330 0.000 1.177 124 N CA 0.794 53.648 53.050 -0.326 0.000 0.874 124 N CB 0.535 38.776 38.487 -0.409 0.000 1.097 124 N HN 0.567 nan 8.380 nan 0.000 0.518 125 S N 0.797 116.348 115.700 -0.249 0.000 2.387 125 S HA -0.172 4.303 4.470 0.008 0.000 0.230 125 S C 1.306 175.776 174.600 -0.216 0.000 1.035 125 S CA 1.241 59.306 58.200 -0.225 0.000 1.014 125 S CB -0.037 63.071 63.200 -0.155 0.000 0.836 125 S HN 0.079 nan 8.310 nan 0.000 0.466 126 D N 1.541 121.835 120.400 -0.178 0.000 2.123 126 D HA -0.020 4.625 4.640 0.008 0.000 0.200 126 D C 1.936 178.136 176.300 -0.167 0.000 0.976 126 D CA 1.217 55.130 54.000 -0.145 0.000 0.831 126 D CB -0.400 40.338 40.800 -0.104 0.000 0.974 126 D HN 0.579 nan 8.370 nan 0.000 0.469 127 K N 0.665 120.947 120.400 -0.197 0.000 2.063 127 K HA -0.134 4.191 4.320 0.008 0.000 0.208 127 K C 2.208 178.631 176.600 -0.296 0.000 1.048 127 K CA 0.954 57.122 56.287 -0.199 0.000 0.928 127 K CB -0.158 32.240 32.500 -0.170 0.000 0.713 127 K HN 0.071 nan 8.250 nan 0.000 0.442 128 I N 0.712 121.000 120.570 -0.470 0.000 2.179 128 I HA -0.263 3.911 4.170 0.008 0.000 0.242 128 I C 2.457 178.417 176.117 -0.261 0.000 1.088 128 I CA 1.270 62.278 61.300 -0.486 0.000 1.357 128 I CB -0.349 37.323 38.000 -0.546 0.000 1.051 128 I HN 0.270 nan 8.210 nan 0.000 0.409 129 A N -0.375 122.320 122.820 -0.209 0.000 1.930 129 A HA -0.218 4.106 4.320 0.008 0.000 0.217 129 A C 2.478 179.982 177.584 -0.133 0.000 1.175 129 A CA 2.092 54.039 52.037 -0.150 0.000 0.627 129 A CB -0.686 18.241 19.000 -0.123 0.000 0.815 129 A HN 0.420 nan 8.150 nan 0.000 0.443 130 S N -0.509 115.115 115.700 -0.127 0.000 2.387 130 S HA -0.136 4.339 4.470 0.008 0.000 0.226 130 S C 1.979 176.525 174.600 -0.090 0.000 1.026 130 S CA 1.597 59.739 58.200 -0.097 0.000 0.972 130 S CB -0.284 62.868 63.200 -0.079 0.000 0.814 130 S HN 0.587 nan 8.310 nan 0.000 0.477 131 K N 0.771 121.113 120.400 -0.096 0.000 2.097 131 K HA 0.018 4.343 4.320 0.008 0.000 0.206 131 K C 2.439 178.982 176.600 -0.095 0.000 1.049 131 K CA 1.514 57.760 56.287 -0.068 0.000 0.933 131 K CB -0.247 32.230 32.500 -0.038 0.000 0.717 131 K HN 0.291 nan 8.250 nan 0.000 0.442 132 S N 1.206 116.825 115.700 -0.134 0.000 2.356 132 S HA -0.183 4.291 4.470 0.008 0.000 0.223 132 S C 1.645 176.105 174.600 -0.232 0.000 1.032 132 S CA 1.680 59.764 58.200 -0.192 0.000 1.005 132 S CB -0.309 62.769 63.200 -0.204 0.000 0.867 132 S HN 0.347 nan 8.310 nan 0.000 0.449 133 D N 0.983 121.276 120.400 -0.178 0.000 2.117 133 D HA -0.092 4.553 4.640 0.008 0.000 0.197 133 D C 1.876 178.097 176.300 -0.131 0.000 0.987 133 D CA 1.573 55.477 54.000 -0.161 0.000 0.829 133 D CB -0.324 40.409 40.800 -0.111 0.000 0.961 133 D HN 0.302 nan 8.370 nan 0.000 0.460 134 T N 0.206 114.702 114.554 -0.097 0.000 2.904 134 T HA -0.071 4.284 4.350 0.008 0.000 0.267 134 T C 1.757 176.423 174.700 -0.057 0.000 1.059 134 T CA 0.677 62.739 62.100 -0.062 0.000 1.137 134 T CB -0.248 68.596 68.868 -0.040 0.000 0.879 134 T HN 0.098 nan 8.240 nan 0.000 0.467 135 L N 1.774 122.950 121.223 -0.078 0.000 1.994 135 L HA 0.015 4.360 4.340 0.008 0.000 0.208 135 L C 2.494 179.345 176.870 -0.031 0.000 1.071 135 L CA 1.819 56.633 54.840 -0.043 0.000 0.745 135 L CB -0.534 41.492 42.059 -0.055 0.000 0.892 135 L HN 0.049 nan 8.230 nan 0.000 0.431 136 R N -0.792 119.593 120.500 -0.193 0.000 2.092 136 R HA -0.157 4.187 4.340 0.008 0.000 0.231 136 R C 2.057 178.331 176.300 -0.044 0.000 1.119 136 R CA 1.472 57.434 56.100 -0.231 0.000 0.970 136 R CB -0.264 29.704 30.300 -0.553 0.000 0.864 136 R HN 0.470 nan 8.270 nan 0.000 0.440 137 N N 1.058 119.723 118.700 -0.058 0.000 2.043 137 N HA -0.179 4.566 4.740 0.008 0.000 0.193 137 N C 1.910 177.429 175.510 0.015 0.000 1.037 137 N CA 1.453 54.493 53.050 -0.017 0.000 0.851 137 N CB -0.393 38.078 38.487 -0.026 0.000 1.027 137 N HN 0.247 nan 8.380 nan 0.000 0.422 138 L N 0.446 121.678 121.223 0.015 0.000 2.079 138 L HA -0.147 4.198 4.340 0.008 0.000 0.210 138 L C 2.234 179.134 176.870 0.050 0.000 1.081 138 L CA 0.869 55.726 54.840 0.027 0.000 0.752 138 L CB -0.509 41.563 42.059 0.023 0.000 0.896 138 L HN 0.004 nan 8.230 nan 0.000 0.433 139 V N -0.038 119.931 119.914 0.092 0.000 2.427 139 V HA -0.245 3.880 4.120 0.008 0.000 0.248 139 V C 2.417 178.569 176.094 0.096 0.000 1.051 139 V CA 1.297 63.666 62.300 0.115 0.000 1.048 139 V CB -0.272 31.690 31.823 0.231 0.000 0.666 139 V HN 0.350 nan 8.190 nan 0.000 0.456 140 L N -0.384 120.899 121.223 0.100 0.000 2.079 140 L HA -0.241 4.104 4.340 0.008 0.000 0.210 140 L C 2.430 179.329 176.870 0.049 0.000 1.081 140 L CA 1.686 56.571 54.840 0.075 0.000 0.752 140 L CB -0.620 41.477 42.059 0.063 0.000 0.896 140 L HN 0.421 nan 8.230 nan 0.000 0.433 141 Q N -0.314 119.509 119.800 0.039 0.000 2.444 141 Q HA 0.048 4.393 4.340 0.008 0.000 0.206 141 Q C 1.245 177.259 176.000 0.023 0.000 0.948 141 Q CA 0.504 56.323 55.803 0.027 0.000 0.946 141 Q CB 0.265 29.015 28.738 0.020 0.000 1.027 141 Q HN 0.632 nan 8.270 nan 0.000 0.513 142 G N 1.582 110.398 108.800 0.026 0.000 2.160 142 G HA2 -0.315 3.650 3.960 0.008 0.000 0.251 142 G HA3 -0.315 3.650 3.960 0.008 0.000 0.251 142 G C 0.606 175.514 174.900 0.014 0.000 1.008 142 G CA 0.598 45.709 45.100 0.018 0.000 0.724 142 G HN 0.317 nan 8.290 nan 0.000 0.514 143 K N -1.270 119.140 120.400 0.017 0.000 2.367 143 K HA 0.437 4.762 4.320 0.008 0.000 0.194 143 K C 0.933 177.539 176.600 0.011 0.000 1.027 143 K CA 0.272 56.567 56.287 0.013 0.000 1.075 143 K CB 0.415 32.923 32.500 0.013 0.000 0.845 143 K HN 0.478 nan 8.250 nan 0.000 0.529 144 M N 1.355 120.962 119.600 0.013 0.000 2.446 144 M HA 0.171 4.655 4.480 0.008 0.000 0.294 144 M C -1.640 174.656 176.300 -0.007 0.000 1.158 144 M CA -0.714 54.589 55.300 0.006 0.000 0.899 144 M CB 2.212 34.822 32.600 0.015 0.000 1.687 144 M HN -0.119 nan 8.290 nan 0.000 0.455 145 Q N 1.372 121.162 119.800 -0.017 0.000 2.552 145 Q HA 0.680 5.025 4.340 0.008 0.000 0.289 145 Q C 0.391 176.369 176.000 -0.036 0.000 1.097 145 Q CA -0.236 55.550 55.803 -0.028 0.000 0.812 145 Q CB 1.370 30.096 28.738 -0.019 0.000 1.460 145 Q HN 1.016 nan 8.270 nan 0.000 0.452 146 G N 0.531 109.314 108.800 -0.028 0.000 2.143 146 G HA2 -0.287 3.678 3.960 0.008 0.000 0.248 146 G HA3 -0.287 3.678 3.960 0.008 0.000 0.248 146 G C 0.148 175.045 174.900 -0.006 0.000 0.991 146 G CA 0.772 45.871 45.100 -0.001 0.000 0.689 146 G HN 1.058 nan 8.290 nan 0.000 0.522 147 T N -2.741 111.768 114.554 -0.075 0.000 2.949 147 T HA 0.604 4.958 4.350 0.008 0.000 0.287 147 T C 0.853 175.442 174.700 -0.186 0.000 1.034 147 T CA -0.187 61.818 62.100 -0.160 0.000 1.018 147 T CB 1.768 70.486 68.868 -0.249 0.000 1.135 147 T HN 0.685 nan 8.240 nan 0.000 0.532 148 C N 2.841 122.010 119.300 -0.217 0.000 2.634 148 C HA 0.176 4.640 4.460 0.008 0.000 0.417 148 C C 1.278 175.881 174.990 -0.645 0.000 1.334 148 C CA -0.182 58.671 59.018 -0.275 0.000 1.829 148 C CB -1.119 26.560 27.740 -0.101 0.000 2.665 148 C HN 0.954 nan 8.230 nan 0.000 0.614 149 N N 2.131 120.648 118.700 -0.305 0.000 2.498 149 N HA 0.066 4.811 4.740 0.008 0.000 0.277 149 N C 0.571 175.999 175.510 -0.137 0.000 1.208 149 N CA -0.112 52.801 53.050 -0.228 0.000 1.029 149 N CB -0.219 38.219 38.487 -0.081 0.000 1.403 149 N HN 0.504 nan 8.380 nan 0.000 0.500 150 F N 0.992 120.975 119.950 0.055 0.000 2.161 150 F HA -0.171 4.361 4.527 0.008 0.000 0.300 150 F C 2.417 178.244 175.800 0.044 0.000 1.089 150 F CA 0.789 58.835 58.000 0.077 0.000 1.282 150 F CB -0.723 38.309 39.000 0.054 0.000 1.010 150 F HN 0.383 nan 8.300 nan 0.000 0.485 151 S N 0.327 116.141 115.700 0.191 0.000 2.368 151 S HA -0.134 4.341 4.470 0.008 0.000 0.225 151 S C 2.206 176.838 174.600 0.054 0.000 1.030 151 S CA 0.849 59.117 58.200 0.112 0.000 0.999 151 S CB -0.583 62.669 63.200 0.087 0.000 0.844 151 S HN 0.320 nan 8.310 nan 0.000 0.459 152 L N 1.355 122.595 121.223 0.027 0.000 2.005 152 L HA -0.060 4.285 4.340 0.008 0.000 0.207 152 L C 2.174 178.997 176.870 -0.078 0.000 1.072 152 L CA 1.383 56.210 54.840 -0.023 0.000 0.744 152 L CB -0.464 41.591 42.059 -0.007 0.000 0.895 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 L N -0.347 120.854 121.223 -0.036 0.000 2.012 153 L HA -0.281 4.064 4.340 0.008 0.000 0.210 153 L C 2.419 179.292 176.870 0.004 0.000 1.073 153 L CA 1.587 56.394 54.840 -0.056 0.000 0.748 153 L CB -0.597 41.461 42.059 -0.001 0.000 0.891 153 L HN 0.347 nan 8.230 nan 0.000 0.431 154 E N -0.335 119.865 120.200 -0.000 0.000 2.204 154 E HA -0.268 4.087 4.350 0.008 0.000 0.195 154 E C 1.978 178.648 176.600 0.116 0.000 0.990 154 E CA 1.097 57.486 56.400 -0.019 0.000 0.821 154 E CB 0.087 29.670 29.700 -0.195 0.000 0.750 154 E HN 0.388 nan 8.360 nan 0.000 0.477 155 E N 0.668 120.882 120.200 0.024 0.000 2.112 155 E HA -0.116 4.239 4.350 0.008 0.000 0.190 155 E C 1.419 177.966 176.600 -0.088 0.000 0.979 155 E CA 1.035 57.423 56.400 -0.019 0.000 0.814 155 E CB 0.331 30.007 29.700 -0.040 0.000 0.762 155 E HN -0.073 nan 8.360 nan 0.000 0.460 156 K N -0.513 119.770 120.400 -0.196 0.000 2.348 156 K HA 0.008 4.332 4.320 0.008 0.000 0.194 156 K C 1.993 178.572 176.600 -0.036 0.000 1.052 156 K CA 0.653 56.757 56.287 -0.304 0.000 1.004 156 K CB -0.424 31.429 32.500 -1.077 0.000 0.873 156 K HN 0.376 nan 8.250 nan 0.000 0.523 157 Y N 1.210 121.478 120.300 -0.052 0.000 2.207 157 Y HA -0.057 4.498 4.550 0.009 0.000 0.287 157 Y C 1.647 177.728 175.900 0.302 0.000 1.156 157 Y CA 1.050 59.252 58.100 0.170 0.000 1.182 157 Y CB -0.502 38.015 38.460 0.095 0.000 0.979 157 Y HN -0.163 nan 8.280 nan 0.000 0.521 158 R N 0.597 120.767 120.500 -0.551 0.000 2.339 158 R HA -0.058 4.286 4.340 0.008 0.000 0.199 158 R C 0.360 176.629 176.300 -0.052 0.000 1.018 158 R CA 0.728 56.619 56.100 -0.349 0.000 1.036 158 R CB -0.154 29.855 30.300 -0.486 0.000 0.899 158 R HN 0.450 nan 8.270 nan 0.000 0.473 159 D N -0.385 120.052 120.400 0.063 0.000 2.339 159 D HA -0.056 4.589 4.640 0.008 0.000 0.217 159 D C 1.042 177.337 176.300 -0.008 0.000 1.050 159 D CA 0.057 54.102 54.000 0.074 0.000 0.856 159 D CB -0.022 40.860 40.800 0.136 0.000 0.922 159 D HN 0.148 nan 8.370 nan 0.000 0.518 160 F N 1.794 121.625 119.950 -0.198 0.000 2.087 160 F HA -0.205 4.328 4.527 0.009 0.000 0.299 160 F C 2.011 177.580 175.800 -0.385 0.000 1.100 160 F CA 1.796 59.406 58.000 -0.649 0.000 1.226 160 F CB -0.067 38.856 39.000 -0.127 0.000 0.983 160 F HN 0.037 nan 8.300 nan 0.000 0.479 161 G N 0.814 109.447 108.800 -0.277 0.000 3.186 161 G HA2 0.136 4.101 3.960 0.008 0.000 0.214 161 G HA3 0.136 4.101 3.960 0.008 0.000 0.214 161 G C -0.176 174.558 174.900 -0.278 0.000 1.222 161 G CA 0.114 45.011 45.100 -0.339 0.000 0.921 161 G HN 0.350 nan 8.290 nan 0.000 0.504 162 K N 0.000 120.224 120.400 -0.294 0.000 2.780 162 K HA 0.000 4.325 4.320 0.008 0.000 0.191 162 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 162 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543