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 2dxc_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 S N 0.693 116.402 115.700 0.015 0.000 2.382 3 S HA -0.091 4.379 4.470 0.000 0.000 0.228 3 S C 1.933 176.548 174.600 0.025 0.000 1.027 3 S CA 2.169 60.384 58.200 0.025 0.000 0.991 3 S CB -0.713 62.499 63.200 0.021 0.000 0.823 3 S HN 0.832 nan 8.310 nan 0.000 0.469 4 S N 0.477 116.186 115.700 0.014 0.000 2.368 4 S HA 0.014 4.484 4.470 0.000 0.000 0.224 4 S C 1.752 176.355 174.600 0.006 0.000 1.029 4 S CA 1.260 59.467 58.200 0.012 0.000 0.988 4 S CB -0.437 62.767 63.200 0.006 0.000 0.838 4 S HN 0.585 nan 8.310 nan 0.000 0.462 5 I N 1.064 121.632 120.570 -0.004 0.000 2.202 5 I HA -0.128 4.042 4.170 0.000 0.000 0.242 5 I C 2.723 178.820 176.117 -0.033 0.000 1.091 5 I CA 0.888 62.175 61.300 -0.021 0.000 1.368 5 I CB -0.286 37.697 38.000 -0.027 0.000 1.058 5 I HN 0.169 nan 8.210 nan 0.000 0.410 6 R N 0.945 121.437 120.500 -0.014 0.000 2.096 6 R HA -0.154 4.187 4.340 0.000 0.000 0.235 6 R C 2.002 178.322 176.300 0.033 0.000 1.127 6 R CA 1.235 57.324 56.100 -0.018 0.000 0.968 6 R CB -0.752 29.588 30.300 0.067 0.000 0.861 6 R HN 0.499 nan 8.270 nan 0.000 0.440 7 E N 0.415 120.657 120.200 0.071 0.000 2.077 7 E HA -0.214 4.136 4.350 0.000 0.000 0.193 7 E C 1.909 178.548 176.600 0.065 0.000 0.989 7 E CA 1.246 57.704 56.400 0.096 0.000 0.800 7 E CB -0.022 29.714 29.700 0.060 0.000 0.746 7 E HN 0.433 nan 8.360 nan 0.000 0.452 8 E N 0.310 120.522 120.200 0.021 0.000 2.106 8 E HA -0.149 4.201 4.350 0.000 0.000 0.192 8 E C 2.028 178.631 176.600 0.005 0.000 0.984 8 E CA 0.752 57.161 56.400 0.016 0.000 0.806 8 E CB 0.219 29.916 29.700 -0.006 0.000 0.750 8 E HN 0.024 nan 8.360 nan 0.000 0.458 9 V N 1.226 121.095 119.914 -0.076 0.000 2.295 9 V HA -0.260 3.860 4.120 0.000 0.000 0.246 9 V C 2.232 178.254 176.094 -0.120 0.000 1.049 9 V CA 2.072 64.282 62.300 -0.149 0.000 1.024 9 V CB -0.646 30.995 31.823 -0.303 0.000 0.648 9 V HN 0.459 nan 8.190 nan 0.000 0.447 10 H N -0.369 118.730 119.070 0.048 0.000 2.423 10 H HA -0.072 4.485 4.556 0.000 0.000 0.297 10 H C 2.441 177.794 175.328 0.042 0.000 1.075 10 H CA 1.633 57.705 56.048 0.040 0.000 1.342 10 H CB -0.116 29.658 29.762 0.020 0.000 1.395 10 H HN 0.337 nan 8.280 nan 0.000 0.530 11 R N 0.028 120.613 120.500 0.141 0.000 2.092 11 R HA -0.145 4.195 4.340 0.000 0.000 0.231 11 R C 2.204 178.556 176.300 0.087 0.000 1.119 11 R CA 1.290 57.447 56.100 0.095 0.000 0.970 11 R CB -0.101 30.244 30.300 0.075 0.000 0.864 11 R HN 0.331 nan 8.270 nan 0.000 0.440 12 H N 0.364 119.438 119.070 0.006 0.000 2.321 12 H HA -0.048 4.508 4.556 0.001 0.000 0.300 12 H C 1.922 177.252 175.328 0.002 0.000 1.087 12 H CA 2.029 58.074 56.048 -0.005 0.000 1.319 12 H CB -0.211 29.537 29.762 -0.024 0.000 1.379 12 H HN 0.131 nan 8.280 nan 0.000 0.501 13 L N -0.550 120.707 121.223 0.057 0.000 2.127 13 L HA -0.121 4.220 4.340 0.000 0.000 0.211 13 L C 2.690 179.542 176.870 -0.031 0.000 1.089 13 L CA 1.173 56.018 54.840 0.009 0.000 0.757 13 L CB -0.568 41.542 42.059 0.085 0.000 0.899 13 L HN 0.516 nan 8.230 nan 0.000 0.434 14 G N -1.280 107.516 108.800 -0.006 0.000 2.426 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 14 G C 1.573 176.444 174.900 -0.048 0.000 1.156 14 G CA 0.860 45.952 45.100 -0.013 0.000 0.802 14 G HN 0.248 nan 8.290 nan 0.000 0.534 15 T N 1.489 115.997 114.554 -0.078 0.000 2.777 15 T HA -0.129 4.221 4.350 0.000 0.000 0.266 15 T C 2.686 177.306 174.700 -0.133 0.000 1.040 15 T CA 1.620 63.664 62.100 -0.094 0.000 1.141 15 T CB -0.390 68.424 68.868 -0.089 0.000 0.868 15 T HN 0.293 nan 8.240 nan 0.000 0.444 16 V N 0.867 120.647 119.914 -0.224 0.000 2.720 16 V HA 0.010 4.130 4.120 0.000 0.000 0.256 16 V C 2.625 178.658 176.094 -0.100 0.000 1.082 16 V CA 1.244 63.429 62.300 -0.192 0.000 1.101 16 V CB -1.614 30.056 31.823 -0.255 0.000 0.693 16 V HN 0.421 nan 8.190 nan 0.000 0.479 17 A N 0.920 123.693 122.820 -0.079 0.000 1.972 17 A HA -0.028 4.293 4.320 0.000 0.000 0.219 17 A C 2.190 179.751 177.584 -0.037 0.000 1.169 17 A CA 2.021 54.031 52.037 -0.045 0.000 0.635 17 A CB -0.640 18.341 19.000 -0.032 0.000 0.810 17 A HN 0.607 nan 8.150 nan 0.000 0.446 18 L N -1.473 119.724 121.223 -0.043 0.000 2.201 18 L HA -0.098 4.242 4.340 0.000 0.000 0.212 18 L C 2.222 179.070 176.870 -0.038 0.000 1.105 18 L CA 1.046 55.864 54.840 -0.036 0.000 0.775 18 L CB -0.384 41.654 42.059 -0.036 0.000 0.913 18 L HN 0.417 nan 8.230 nan 0.000 0.440 19 M N -0.964 118.610 119.600 -0.043 0.000 2.428 19 M HA 0.052 4.533 4.480 0.000 0.000 0.239 19 M C 0.493 176.777 176.300 -0.027 0.000 1.121 19 M CA -0.202 55.076 55.300 -0.036 0.000 1.019 19 M CB 0.132 32.709 32.600 -0.039 0.000 1.485 19 M HN 0.012 nan 8.290 nan 0.000 0.484 20 Q N 3.127 122.912 119.800 -0.024 0.000 2.264 20 Q HA 0.082 4.422 4.340 0.000 0.000 0.296 20 Q C -2.266 173.731 176.000 -0.005 0.000 1.103 20 Q CA -0.621 55.174 55.803 -0.013 0.000 0.967 20 Q CB 0.080 28.813 28.738 -0.008 0.000 1.090 20 Q HN 0.068 nan 8.270 nan 0.000 0.379 21 P HA 0.353 nan 4.420 nan 0.000 0.269 21 P C -1.518 175.792 177.300 0.018 0.000 1.209 21 P CA 0.040 63.144 63.100 0.007 0.000 0.776 21 P CB 1.115 32.819 31.700 0.007 0.000 0.876 22 A N 1.919 124.757 122.820 0.030 0.000 2.601 22 A HA 0.559 4.879 4.320 0.000 0.000 0.291 22 A C -1.621 176.004 177.584 0.068 0.000 1.075 22 A CA -0.682 51.385 52.037 0.050 0.000 0.671 22 A CB 0.801 19.841 19.000 0.068 0.000 1.277 22 A HN 0.412 nan 8.150 nan 0.000 0.417 23 L N 2.121 123.386 121.223 0.070 0.000 2.270 23 L HA 0.327 4.668 4.340 0.000 0.000 0.286 23 L C -0.308 176.623 176.870 0.102 0.000 1.059 23 L CA -0.373 54.510 54.840 0.072 0.000 0.839 23 L CB 0.522 42.606 42.059 0.043 0.000 1.221 23 L HN 0.818 nan 8.230 nan 0.000 0.431 24 H N 3.808 122.891 119.070 0.022 0.000 2.741 24 H HA 0.151 4.707 4.556 0.000 0.000 0.282 24 H C -0.308 175.042 175.328 0.037 0.000 1.122 24 H CA -0.067 55.997 56.048 0.027 0.000 1.293 24 H CB 0.702 30.477 29.762 0.022 0.000 1.415 24 H HN 0.496 nan 8.280 nan 0.000 0.472 25 Q N 5.147 124.829 119.800 -0.197 0.000 2.430 25 Q HA 0.172 4.513 4.340 0.000 0.000 0.245 25 Q C -0.619 175.282 176.000 -0.165 0.000 1.021 25 Q CA -0.764 54.974 55.803 -0.109 0.000 0.867 25 Q CB 0.569 29.285 28.738 -0.035 0.000 1.210 25 Q HN 0.746 nan 8.270 nan 0.000 0.487 26 Q N 1.579 121.323 119.800 -0.092 0.000 2.361 26 Q HA 0.090 4.430 4.340 0.000 0.000 0.276 26 Q C -0.287 175.800 176.000 0.145 0.000 1.022 26 Q CA 0.505 56.302 55.803 -0.009 0.000 0.898 26 Q CB 0.797 29.565 28.738 0.049 0.000 1.246 26 Q HN 0.577 nan 8.270 nan 0.000 0.410 27 T N -0.427 114.210 114.554 0.138 0.000 2.772 27 T HA 0.317 4.667 4.350 0.000 0.000 0.288 27 T C -0.530 174.270 174.700 0.167 0.000 0.994 27 T CA -1.023 61.151 62.100 0.124 0.000 0.951 27 T CB 0.598 69.501 68.868 0.059 0.000 0.933 27 T HN 0.632 nan 8.240 nan 0.000 0.447 28 H N 2.258 121.321 119.070 -0.011 0.000 2.360 28 H HA 0.583 5.139 4.556 0.000 0.000 0.233 28 H C 0.631 175.946 175.328 -0.023 0.000 1.473 28 H CA -0.956 55.084 56.048 -0.013 0.000 1.352 28 H CB -0.564 29.196 29.762 -0.003 0.000 1.493 28 H HN 1.147 nan 8.280 nan 0.000 0.533 29 A N 2.530 125.310 122.820 -0.066 0.000 2.416 29 A HA -0.163 4.158 4.320 0.000 0.000 0.293 29 A C -1.857 175.643 177.584 -0.139 0.000 1.452 29 A CA -0.065 51.916 52.037 -0.095 0.000 0.738 29 A CB -1.824 17.151 19.000 -0.042 0.000 1.123 29 A HN 0.675 nan 8.150 nan 0.000 0.389 30 P HA 0.470 nan 4.420 nan 0.000 0.269 30 P C 0.394 177.638 177.300 -0.094 0.000 1.215 30 P CA 0.418 63.417 63.100 -0.168 0.000 0.780 30 P CB 0.695 32.306 31.700 -0.148 0.000 0.898 31 A N 3.559 126.337 122.820 -0.069 0.000 2.406 31 A HA 0.261 4.582 4.320 0.000 0.000 0.243 31 A C -1.224 176.349 177.584 -0.018 0.000 1.082 31 A CA -1.002 51.014 52.037 -0.036 0.000 0.786 31 A CB -1.020 17.965 19.000 -0.026 0.000 1.029 31 A HN 0.381 nan 8.150 nan 0.000 0.495 32 P HA -0.165 nan 4.420 nan 0.000 0.218 32 P C 1.433 178.745 177.300 0.021 0.000 1.146 32 P CA 2.146 65.256 63.100 0.017 0.000 0.813 32 P CB -0.132 31.577 31.700 0.014 0.000 0.778 33 T N -3.719 110.840 114.554 0.009 0.000 3.051 33 T HA -0.057 4.294 4.350 0.000 0.000 0.269 33 T C 1.307 176.016 174.700 0.016 0.000 1.127 33 T CA 0.891 62.997 62.100 0.011 0.000 1.107 33 T CB -0.465 68.405 68.868 0.004 0.000 0.898 33 T HN 0.083 nan 8.240 nan 0.000 0.517 34 E N 0.344 120.553 120.200 0.015 0.000 2.474 34 E HA 0.253 4.603 4.350 0.000 0.000 0.195 34 E C -0.353 176.278 176.600 0.051 0.000 1.039 34 E CA -0.057 56.355 56.400 0.020 0.000 0.881 34 E CB 0.240 29.936 29.700 -0.006 0.000 0.970 34 E HN 0.523 nan 8.360 nan 0.000 0.486 35 I N 1.848 122.460 120.570 0.070 0.000 2.307 35 I HA 0.044 4.214 4.170 0.000 0.000 0.289 35 I C 0.776 176.967 176.117 0.123 0.000 1.021 35 I CA -0.423 60.953 61.300 0.126 0.000 1.224 35 I CB 1.212 39.311 38.000 0.164 0.000 1.376 35 I HN -0.189 nan 8.210 nan 0.000 0.470 36 T N 0.601 115.228 114.554 0.121 0.000 2.847 36 T HA 0.195 4.546 4.350 0.000 0.000 0.279 36 T C 1.221 176.014 174.700 0.155 0.000 0.984 36 T CA -0.119 62.047 62.100 0.111 0.000 0.988 36 T CB 0.758 69.675 68.868 0.082 0.000 1.040 36 T HN 0.674 nan 8.240 nan 0.000 0.528 37 H N 0.460 119.572 119.070 0.070 0.000 2.353 37 H HA -0.042 4.514 4.556 0.000 0.000 0.300 37 H C 1.985 177.394 175.328 0.136 0.000 1.090 37 H CA 2.575 58.675 56.048 0.087 0.000 1.327 37 H CB -0.842 28.935 29.762 0.026 0.000 1.383 37 H HN 0.693 nan 8.280 nan 0.000 0.508 38 T N 0.788 115.317 114.554 -0.042 0.000 2.720 38 T HA -0.133 4.218 4.350 0.000 0.000 0.268 38 T C 1.915 176.551 174.700 -0.106 0.000 1.037 38 T CA 1.310 63.350 62.100 -0.100 0.000 1.144 38 T CB -0.311 68.551 68.868 -0.009 0.000 0.864 38 T HN 0.123 nan 8.240 nan 0.000 0.444 39 L N 0.173 121.380 121.223 -0.026 0.000 2.072 39 L HA 0.169 4.509 4.340 0.000 0.000 0.205 39 L C 1.959 178.862 176.870 0.055 0.000 1.079 39 L CA 1.265 56.083 54.840 -0.035 0.000 0.752 39 L CB -1.102 41.009 42.059 0.087 0.000 0.906 39 L HN 0.239 nan 8.230 nan 0.000 0.436 40 F N 0.454 120.400 119.950 -0.006 0.000 2.095 40 F HA -0.276 4.251 4.527 0.000 0.000 0.298 40 F C 2.830 178.603 175.800 -0.045 0.000 1.104 40 F CA 1.946 59.962 58.000 0.028 0.000 1.232 40 F CB -0.168 38.834 39.000 0.003 0.000 0.987 40 F HN 0.021 nan 8.300 nan 0.000 0.475 41 R N 0.232 120.716 120.500 -0.028 0.000 2.096 41 R HA -0.118 4.222 4.340 0.000 0.000 0.235 41 R C 2.328 178.543 176.300 -0.141 0.000 1.127 41 R CA 1.269 57.307 56.100 -0.102 0.000 0.968 41 R CB -0.593 29.596 30.300 -0.186 0.000 0.861 41 R HN 0.365 nan 8.270 nan 0.000 0.440 42 A N -0.086 122.629 122.820 -0.176 0.000 1.902 42 A HA -0.163 4.158 4.320 0.000 0.000 0.217 42 A C 1.834 179.277 177.584 -0.235 0.000 1.181 42 A CA 1.137 53.039 52.037 -0.225 0.000 0.623 42 A CB -0.715 18.094 19.000 -0.318 0.000 0.818 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 Y N 0.928 121.127 120.300 -0.168 0.000 2.263 43 Y HA -0.104 4.447 4.550 0.001 0.000 0.292 43 Y C 2.821 178.577 175.900 -0.240 0.000 1.130 43 Y CA 1.626 59.613 58.100 -0.189 0.000 1.179 43 Y CB -0.672 37.665 38.460 -0.205 0.000 0.998 43 Y HN 0.462 nan 8.280 nan 0.000 0.532 44 T N -0.735 113.702 114.554 -0.195 0.000 3.169 44 T HA 0.102 4.452 4.350 0.000 0.000 0.250 44 T C 0.656 175.273 174.700 -0.137 0.000 1.111 44 T CA -0.597 61.360 62.100 -0.238 0.000 1.010 44 T CB -0.609 67.990 68.868 -0.449 0.000 0.984 44 T HN 0.248 nan 8.240 nan 0.000 0.537 45 R N 0.780 121.216 120.500 -0.106 0.000 2.811 45 R HA 0.345 4.686 4.340 0.000 0.000 0.265 45 R C -0.749 175.503 176.300 -0.079 0.000 1.026 45 R CA -0.648 55.408 56.100 -0.074 0.000 1.142 45 R CB 0.098 30.357 30.300 -0.069 0.000 1.027 45 R HN 0.055 nan 8.270 nan 0.000 0.465 46 V N 3.278 123.156 119.914 -0.060 0.000 2.368 46 V HA 0.122 4.242 4.120 0.000 0.000 0.266 46 V C -1.548 174.483 176.094 -0.105 0.000 1.045 46 V CA -1.761 60.474 62.300 -0.108 0.000 0.899 46 V CB 1.065 32.860 31.823 -0.046 0.000 1.006 46 V HN 0.778 nan 8.190 nan 0.000 0.470 47 P HA -0.229 nan 4.420 nan 0.000 0.218 47 P C 1.442 178.468 177.300 -0.457 0.000 1.152 47 P CA 1.961 64.841 63.100 -0.367 0.000 0.857 47 P CB -0.103 31.267 31.700 -0.551 0.000 0.787 48 H N -2.715 115.997 119.070 -0.597 0.000 2.546 48 H HA 0.025 4.581 4.556 0.001 0.000 0.277 48 H C 0.461 175.742 175.328 -0.079 0.000 1.004 48 H CA -0.001 55.841 56.048 -0.343 0.000 1.231 48 H CB -0.433 29.204 29.762 -0.209 0.000 1.382 48 H HN -0.011 nan 8.280 nan 0.000 0.580 49 D N 2.203 122.664 120.400 0.101 0.000 2.551 49 D HA -0.001 4.640 4.640 0.000 0.000 0.223 49 D C 1.230 177.534 176.300 0.008 0.000 1.144 49 D CA -0.193 53.788 54.000 -0.033 0.000 1.025 49 D CB 0.672 41.480 40.800 0.013 0.000 1.085 49 D HN 0.410 nan 8.370 nan 0.000 0.506 50 V N 0.933 120.863 119.914 0.026 0.000 3.578 50 V HA 0.457 4.577 4.120 0.000 0.000 0.290 50 V C 1.174 177.283 176.094 0.025 0.000 1.376 50 V CA 0.010 62.340 62.300 0.050 0.000 1.083 50 V CB -0.237 31.649 31.823 0.105 0.000 0.911 50 V HN 0.330 nan 8.190 nan 0.000 0.433 51 G N 0.635 109.436 108.800 0.002 0.000 2.225 51 G HA2 0.414 4.375 3.960 0.000 0.000 0.245 51 G HA3 0.414 4.375 3.960 0.000 0.000 0.245 51 G C 1.196 176.096 174.900 0.001 0.000 1.249 51 G CA 0.630 45.728 45.100 -0.002 0.000 0.919 51 G HN 1.612 nan 8.290 nan 0.000 0.486 52 G N 1.738 110.542 108.800 0.006 0.000 2.213 52 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 52 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 52 G C 0.332 175.238 174.900 0.009 0.000 0.991 52 G CA 0.278 45.382 45.100 0.006 0.000 0.629 52 G HN 0.782 nan 8.290 nan 0.000 0.517 53 E N 1.153 121.361 120.200 0.014 0.000 2.384 53 E HA 0.496 4.847 4.350 0.000 0.000 0.266 53 E C 0.870 177.480 176.600 0.017 0.000 1.012 53 E CA 0.133 56.542 56.400 0.016 0.000 0.901 53 E CB 0.910 30.625 29.700 0.024 0.000 0.967 53 E HN 0.699 nan 8.360 nan 0.000 0.435 54 A N 3.517 126.345 122.820 0.013 0.000 2.462 54 A HA 0.153 4.474 4.320 0.000 0.000 0.243 54 A C -0.087 177.505 177.584 0.014 0.000 1.076 54 A CA 0.098 52.142 52.037 0.012 0.000 0.773 54 A CB 0.469 19.473 19.000 0.008 0.000 1.010 54 A HN 0.623 nan 8.150 nan 0.000 0.493 55 D N -0.281 120.127 120.400 0.012 0.000 2.615 55 D HA 0.458 5.098 4.640 0.000 0.000 0.267 55 D C -0.614 175.686 176.300 -0.001 0.000 1.236 55 D CA 0.037 54.043 54.000 0.010 0.000 0.839 55 D CB 2.097 42.908 40.800 0.020 0.000 1.380 55 D HN 0.687 nan 8.370 nan 0.000 0.433 56 V N -0.893 119.013 119.914 -0.013 0.000 3.109 56 V HA 0.820 4.940 4.120 0.000 0.000 0.317 56 V C -2.397 173.661 176.094 -0.060 0.000 1.074 56 V CA -1.364 60.918 62.300 -0.029 0.000 1.033 56 V CB 0.646 32.452 31.823 -0.029 0.000 1.111 56 V HN 0.434 nan 8.190 nan 0.000 0.458 57 P HA 0.545 nan 4.420 nan 0.000 0.280 57 P C -0.882 176.303 177.300 -0.190 0.000 1.244 57 P CA -0.234 62.785 63.100 -0.135 0.000 0.784 57 P CB 0.707 32.350 31.700 -0.095 0.000 0.913 58 I N -1.605 118.754 120.570 -0.352 0.000 2.730 58 I HA 0.470 4.640 4.170 0.000 0.000 0.298 58 I C -0.456 175.384 176.117 -0.462 0.000 1.089 58 I CA -1.549 59.552 61.300 -0.332 0.000 1.041 58 I CB 1.942 39.774 38.000 -0.280 0.000 1.235 58 I HN 0.335 nan 8.210 nan 0.000 0.423 59 E N 4.162 124.212 120.200 -0.251 0.000 1.944 59 E HA 0.153 4.503 4.350 0.000 0.000 0.272 59 E C -1.151 175.374 176.600 -0.125 0.000 1.195 59 E CA -0.393 55.902 56.400 -0.176 0.000 0.926 59 E CB 0.090 29.742 29.700 -0.080 0.000 1.051 59 E HN 0.430 nan 8.360 nan 0.000 0.404 60 Y N 3.363 123.627 120.300 -0.061 0.000 2.712 60 Y HA 0.008 4.558 4.550 0.000 0.000 0.333 60 Y C 0.624 176.472 175.900 -0.085 0.000 1.225 60 Y CA 0.482 58.499 58.100 -0.138 0.000 1.499 60 Y CB 0.138 38.523 38.460 -0.125 0.000 1.288 60 Y HN 0.554 nan 8.280 nan 0.000 0.575 61 H N -0.895 118.255 119.070 0.133 0.000 2.894 61 H HA 0.637 5.193 4.556 0.000 0.000 0.368 61 H C -1.043 174.293 175.328 0.013 0.000 1.181 61 H CA -1.249 54.828 56.048 0.048 0.000 1.146 61 H CB 1.099 30.872 29.762 0.019 0.000 1.839 61 H HN 0.400 nan 8.280 nan 0.000 0.557 62 E N 0.586 120.908 120.200 0.204 0.000 2.250 62 E HA 0.323 4.674 4.350 0.000 0.000 0.265 62 E C -0.747 175.957 176.600 0.173 0.000 1.033 62 E CA -0.828 55.636 56.400 0.107 0.000 0.888 62 E CB 2.158 31.879 29.700 0.036 0.000 1.151 62 E HN 0.605 nan 8.360 nan 0.000 0.412 63 K N 1.308 121.757 120.400 0.081 0.000 2.482 63 K HA 0.207 4.528 4.320 0.000 0.000 0.251 63 K C -0.766 175.827 176.600 -0.012 0.000 0.936 63 K CA -0.391 55.923 56.287 0.044 0.000 0.791 63 K CB 1.456 33.996 32.500 0.067 0.000 1.213 63 K HN 0.346 nan 8.250 nan 0.000 0.428 64 E N 1.925 122.111 120.200 -0.023 0.000 2.415 64 E HA -0.066 4.285 4.350 0.000 0.000 0.262 64 E C -0.496 176.067 176.600 -0.063 0.000 1.038 64 E CA 0.130 56.507 56.400 -0.039 0.000 0.921 64 E CB 0.873 30.555 29.700 -0.030 0.000 0.950 64 E HN 0.448 nan 8.360 nan 0.000 0.438 65 E N 2.483 122.632 120.200 -0.086 0.000 2.289 65 E HA -0.008 4.342 4.350 0.000 0.000 0.278 65 E C -0.501 176.003 176.600 -0.160 0.000 1.032 65 E CA -0.410 55.905 56.400 -0.142 0.000 0.854 65 E CB 0.674 30.284 29.700 -0.149 0.000 1.046 65 E HN 0.287 nan 8.360 nan 0.000 0.409 66 E N 4.074 124.111 120.200 -0.271 0.000 2.349 66 E HA 0.057 4.407 4.350 0.000 0.000 0.265 66 E C 1.251 177.713 176.600 -0.229 0.000 1.064 66 E CA -0.114 56.134 56.400 -0.253 0.000 0.886 66 E CB 1.139 30.535 29.700 -0.507 0.000 1.036 66 E HN 0.650 nan 8.360 nan 0.000 0.413 67 I N 1.493 122.065 120.570 0.002 0.000 2.208 67 I HA -0.265 3.905 4.170 0.000 0.000 0.245 67 I C 2.390 178.607 176.117 0.165 0.000 1.097 67 I CA 1.216 62.567 61.300 0.086 0.000 1.363 67 I CB -0.327 37.786 38.000 0.187 0.000 1.051 67 I HN 0.687 nan 8.210 nan 0.000 0.413 68 W N 1.946 123.384 121.300 0.231 0.000 2.465 68 W HA -0.101 4.559 4.660 0.001 0.000 0.268 68 W C 1.597 178.096 176.519 -0.034 0.000 1.242 68 W CA 0.709 58.151 57.345 0.160 0.000 1.248 68 W CB -0.892 28.553 29.460 -0.023 0.000 1.118 68 W HN 0.232 nan 8.180 nan 0.000 0.587 69 E N 1.032 120.724 120.200 -0.846 0.000 2.072 69 E HA -0.193 4.158 4.350 0.000 0.000 0.190 69 E C 2.253 178.362 176.600 -0.819 0.000 0.982 69 E CA 1.266 56.938 56.400 -1.214 0.000 0.803 69 E CB -0.424 28.464 29.700 -1.353 0.000 0.755 69 E HN 0.131 nan 8.360 nan 0.000 0.453 70 L N 1.914 122.872 121.223 -0.441 0.000 2.046 70 L HA -0.147 4.193 4.340 0.000 0.000 0.208 70 L C 1.622 178.460 176.870 -0.052 0.000 1.077 70 L CA 1.690 56.406 54.840 -0.208 0.000 0.747 70 L CB -0.451 41.539 42.059 -0.114 0.000 0.896 70 L HN 0.005 nan 8.230 nan 0.000 0.432 71 N N -0.966 117.735 118.700 0.001 0.000 2.188 71 N HA -0.136 4.604 4.740 0.000 0.000 0.184 71 N C 1.693 177.271 175.510 0.114 0.000 1.018 71 N CA 1.772 54.876 53.050 0.090 0.000 0.858 71 N CB -0.418 38.172 38.487 0.172 0.000 0.989 71 N HN 0.424 nan 8.380 nan 0.000 0.426 72 T N 0.968 115.580 114.554 0.097 0.000 2.737 72 T HA -0.097 4.254 4.350 0.000 0.000 0.265 72 T C 1.634 176.454 174.700 0.200 0.000 1.038 72 T CA 0.646 62.854 62.100 0.180 0.000 1.144 72 T CB -0.412 68.587 68.868 0.219 0.000 0.866 72 T HN 0.157 nan 8.240 nan 0.000 0.434 73 F N 2.391 122.262 119.950 -0.132 0.000 2.095 73 F HA -0.070 4.458 4.527 0.000 0.000 0.298 73 F C 2.458 178.336 175.800 0.130 0.000 1.104 73 F CA 1.021 58.994 58.000 -0.044 0.000 1.232 73 F CB -0.884 37.993 39.000 -0.204 0.000 0.987 73 F HN 0.145 nan 8.300 nan 0.000 0.475 74 A N -0.720 122.121 122.820 0.035 0.000 1.908 74 A HA -0.194 4.126 4.320 0.000 0.000 0.218 74 A C 2.228 179.840 177.584 0.046 0.000 1.181 74 A CA 2.344 54.379 52.037 -0.004 0.000 0.627 74 A CB -1.469 17.577 19.000 0.076 0.000 0.818 74 A HN 0.448 nan 8.150 nan 0.000 0.445 75 T N -0.805 113.812 114.554 0.105 0.000 2.746 75 T HA -0.188 4.162 4.350 0.000 0.000 0.267 75 T C 1.919 176.732 174.700 0.187 0.000 1.039 75 T CA 1.639 63.817 62.100 0.130 0.000 1.142 75 T CB -0.637 68.318 68.868 0.145 0.000 0.866 75 T HN 0.593 nan 8.240 nan 0.000 0.444 76 C N 1.427 120.899 119.300 0.287 0.000 2.429 76 C HA -0.005 4.455 4.460 0.000 0.000 0.277 76 C C 2.825 178.041 174.990 0.378 0.000 1.262 76 C CA 0.339 59.645 59.018 0.481 0.000 1.733 76 C CB -0.836 27.311 27.740 0.678 0.000 2.010 76 C HN 0.522 nan 8.230 nan 0.000 0.483 77 E N -0.259 120.008 120.200 0.112 0.000 2.152 77 E HA -0.135 4.216 4.350 0.000 0.000 0.192 77 E C 2.162 178.896 176.600 0.224 0.000 0.983 77 E CA 0.968 57.405 56.400 0.062 0.000 0.818 77 E CB -0.449 29.130 29.700 -0.201 0.000 0.758 77 E HN 0.666 nan 8.360 nan 0.000 0.467 78 C N 0.551 119.986 119.300 0.225 0.000 2.440 78 C HA -0.014 4.446 4.460 0.000 0.000 0.278 78 C C 2.794 177.892 174.990 0.180 0.000 1.295 78 C CA 0.199 59.386 59.018 0.281 0.000 1.738 78 C CB -1.018 26.822 27.740 0.167 0.000 1.987 78 C HN 0.359 nan 8.230 nan 0.000 0.492 79 L N 0.786 122.103 121.223 0.157 0.000 2.083 79 L HA -0.135 4.205 4.340 0.000 0.000 0.209 79 L C 2.812 179.808 176.870 0.211 0.000 1.083 79 L CA 1.576 56.434 54.840 0.030 0.000 0.752 79 L CB -0.613 41.341 42.059 -0.174 0.000 0.899 79 L HN 0.344 nan 8.230 nan 0.000 0.433 80 A N -0.732 122.376 122.820 0.481 0.000 1.898 80 A HA -0.234 4.087 4.320 0.000 0.000 0.214 80 A C 2.000 179.788 177.584 0.340 0.000 1.183 80 A CA 0.950 53.274 52.037 0.477 0.000 0.622 80 A CB -0.941 18.243 19.000 0.307 0.000 0.824 80 A HN 0.602 nan 8.150 nan 0.000 0.444 81 W N 1.430 122.787 121.300 0.094 0.000 2.318 81 W HA -0.149 4.511 4.660 0.000 0.000 0.313 81 W C 1.149 177.687 176.519 0.032 0.000 1.221 81 W CA 1.812 59.185 57.345 0.047 0.000 1.266 81 W CB -0.250 29.226 29.460 0.025 0.000 1.150 81 W HN 0.141 nan 8.180 nan 0.000 0.496 82 R N 0.364 120.900 120.500 0.059 0.000 2.423 82 R HA 0.215 4.555 4.340 0.000 0.000 0.248 82 R C 1.508 177.779 176.300 -0.048 0.000 1.019 82 R CA 0.482 56.501 56.100 -0.134 0.000 1.119 82 R CB -1.130 28.996 30.300 -0.290 0.000 1.176 82 R HN 0.327 nan 8.270 nan 0.000 0.526 83 G N 0.057 108.897 108.800 0.067 0.000 2.155 83 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 83 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 83 G C 0.895 175.838 174.900 0.072 0.000 0.983 83 G CA 0.478 45.628 45.100 0.082 0.000 0.676 83 G HN 0.276 nan 8.290 nan 0.000 0.528 84 V N -1.090 118.825 119.914 0.002 0.000 2.548 84 V HA 0.230 4.351 4.120 0.000 0.000 0.249 84 V C 1.147 177.336 176.094 0.160 0.000 1.055 84 V CA 2.391 64.642 62.300 -0.082 0.000 1.065 84 V CB -0.708 30.867 31.823 -0.414 0.000 0.681 84 V HN 1.087 nan 8.190 nan 0.000 0.462 85 W N -1.486 119.847 121.300 0.055 0.000 2.982 85 W HA 0.563 5.224 4.660 0.000 0.000 0.344 85 W C -0.602 175.941 176.519 0.041 0.000 1.215 85 W CA -1.093 56.285 57.345 0.054 0.000 1.182 85 W CB -0.076 29.413 29.460 0.049 0.000 1.437 85 W HN -0.078 nan 8.180 nan 0.000 0.570 86 T N -1.702 112.950 114.554 0.164 0.000 2.944 86 T HA 0.613 4.964 4.350 0.000 0.000 0.284 86 T C 1.039 175.574 174.700 -0.276 0.000 1.010 86 T CA 0.109 62.203 62.100 -0.010 0.000 1.025 86 T CB 1.653 70.523 68.868 0.004 0.000 1.079 86 T HN 1.193 nan 8.240 nan 0.000 0.516 87 A N 0.318 122.991 122.820 -0.245 0.000 1.972 87 A HA -0.058 4.263 4.320 0.000 0.000 0.219 87 A C 2.269 179.651 177.584 -0.337 0.000 1.169 87 A CA 1.109 52.935 52.037 -0.352 0.000 0.635 87 A CB -0.853 18.038 19.000 -0.182 0.000 0.810 87 A HN 0.856 nan 8.150 nan 0.000 0.446 88 E N 0.112 120.191 120.200 -0.201 0.000 2.106 88 E HA -0.164 4.186 4.350 0.000 0.000 0.192 88 E C 1.906 178.398 176.600 -0.178 0.000 0.984 88 E CA 1.226 57.535 56.400 -0.153 0.000 0.806 88 E CB -0.274 29.380 29.700 -0.078 0.000 0.750 88 E HN 0.777 nan 8.360 nan 0.000 0.458 89 E N 0.241 120.333 120.200 -0.180 0.000 2.106 89 E HA -0.171 4.179 4.350 0.000 0.000 0.192 89 E C 2.221 178.671 176.600 -0.250 0.000 0.984 89 E CA 0.690 57.020 56.400 -0.116 0.000 0.806 89 E CB -0.073 29.648 29.700 0.037 0.000 0.750 89 E HN 0.079 nan 8.360 nan 0.000 0.458 90 R N 1.206 121.316 120.500 -0.650 0.000 2.070 90 R HA -0.129 4.211 4.340 0.000 0.000 0.233 90 R C 2.290 178.275 176.300 -0.525 0.000 1.137 90 R CA 1.376 56.892 56.100 -0.973 0.000 0.945 90 R CB 0.008 29.357 30.300 -1.585 0.000 0.845 90 R HN 0.033 nan 8.270 nan 0.000 0.430 91 R N 0.053 120.294 120.500 -0.431 0.000 2.083 91 R HA -0.160 4.180 4.340 0.000 0.000 0.237 91 R C 2.538 178.704 176.300 -0.222 0.000 1.137 91 R CA 1.500 57.424 56.100 -0.293 0.000 0.951 91 R CB -0.550 29.641 30.300 -0.181 0.000 0.851 91 R HN 0.231 nan 8.270 nan 0.000 0.434 92 R N 1.949 122.334 120.500 -0.192 0.000 2.083 92 R HA -0.147 4.193 4.340 0.000 0.000 0.237 92 R C 1.692 177.901 176.300 -0.151 0.000 1.137 92 R CA 1.791 57.786 56.100 -0.176 0.000 0.951 92 R CB -0.070 30.160 30.300 -0.117 0.000 0.851 92 R HN 0.217 nan 8.270 nan 0.000 0.434 93 K N 0.063 120.401 120.400 -0.102 0.000 2.062 93 K HA -0.128 4.193 4.320 0.000 0.000 0.205 93 K C 2.249 178.823 176.600 -0.042 0.000 1.051 93 K CA 1.318 57.586 56.287 -0.033 0.000 0.941 93 K CB -0.135 32.410 32.500 0.076 0.000 0.719 93 K HN 0.291 nan 8.250 nan 0.000 0.440 94 Q N 0.733 120.472 119.800 -0.101 0.000 2.096 94 Q HA -0.067 4.274 4.340 0.000 0.000 0.197 94 Q C 1.067 177.034 176.000 -0.053 0.000 0.964 94 Q CA 1.153 56.894 55.803 -0.104 0.000 0.838 94 Q CB 0.300 28.866 28.738 -0.287 0.000 0.906 94 Q HN 0.255 nan 8.270 nan 0.000 0.444 95 N N -1.207 117.431 118.700 -0.103 0.000 2.254 95 N HA 0.079 4.819 4.740 0.000 0.000 0.190 95 N C 0.712 176.018 175.510 -0.340 0.000 1.107 95 N CA 0.345 53.368 53.050 -0.044 0.000 0.869 95 N CB 0.725 39.231 38.487 0.032 0.000 0.983 95 N HN 0.251 nan 8.380 nan 0.000 0.487 96 C N -0.481 118.628 119.300 -0.318 0.000 2.646 96 C HA 0.196 4.656 4.460 0.000 0.000 0.428 96 C C 1.868 176.737 174.990 -0.201 0.000 1.492 96 C CA -0.203 58.591 59.018 -0.374 0.000 2.538 96 C CB -0.132 27.329 27.740 -0.464 0.000 2.609 96 C HN 0.184 nan 8.230 nan 0.000 0.594 97 D N 2.373 122.693 120.400 -0.134 0.000 2.221 97 D HA -0.121 4.520 4.640 0.000 0.000 0.204 97 D C 2.116 178.399 176.300 -0.028 0.000 0.982 97 D CA 1.520 55.479 54.000 -0.069 0.000 0.857 97 D CB -0.352 40.425 40.800 -0.039 0.000 0.934 97 D HN 0.504 nan 8.370 nan 0.000 0.475 98 V N -2.407 117.503 119.914 -0.006 0.000 2.867 98 V HA 0.150 4.270 4.120 0.000 0.000 0.260 98 V C 1.169 177.293 176.094 0.050 0.000 1.099 98 V CA 0.793 63.121 62.300 0.046 0.000 1.122 98 V CB -1.294 30.590 31.823 0.102 0.000 0.708 98 V HN 0.248 nan 8.190 nan 0.000 0.490 99 G N -0.232 108.577 108.800 0.015 0.000 2.716 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 99 G C -0.114 174.836 174.900 0.083 0.000 1.337 99 G CA 0.349 45.464 45.100 0.024 0.000 0.829 99 G HN 0.640 nan 8.290 nan 0.000 0.599 100 Q N -0.086 119.758 119.800 0.073 0.000 2.062 100 Q HA -0.132 4.209 4.340 0.000 0.000 0.209 100 Q C 2.787 178.883 176.000 0.160 0.000 0.996 100 Q CA 3.612 59.490 55.803 0.126 0.000 0.859 100 Q CB -0.674 28.119 28.738 0.092 0.000 0.920 100 Q HN 0.876 nan 8.270 nan 0.000 0.415 101 T N -0.501 114.123 114.554 0.116 0.000 2.652 101 T HA -0.123 4.227 4.350 0.000 0.000 0.267 101 T C 1.767 176.532 174.700 0.108 0.000 1.039 101 T CA 1.657 63.819 62.100 0.102 0.000 1.153 101 T CB -0.480 68.436 68.868 0.079 0.000 0.863 101 T HN 0.136 nan 8.240 nan 0.000 0.428 102 V N 0.394 120.376 119.914 0.114 0.000 2.515 102 V HA -0.133 3.987 4.120 0.000 0.000 0.250 102 V C 2.034 178.213 176.094 0.142 0.000 1.058 102 V CA 1.359 63.727 62.300 0.113 0.000 1.064 102 V CB -0.752 31.134 31.823 0.106 0.000 0.675 102 V HN 0.484 nan 8.190 nan 0.000 0.461 103 Y N 0.424 120.756 120.300 0.052 0.000 2.151 103 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 103 Y C 1.989 177.935 175.900 0.077 0.000 1.166 103 Y CA 1.785 59.920 58.100 0.058 0.000 1.163 103 Y CB -0.002 38.484 38.460 0.044 0.000 0.974 103 Y HN 0.188 nan 8.280 nan 0.000 0.511 104 L N -1.964 119.263 121.223 0.007 0.000 2.609 104 L HA 0.240 4.580 4.340 0.000 0.000 0.230 104 L C 2.346 179.215 176.870 -0.001 0.000 1.087 104 L CA 0.564 55.367 54.840 -0.061 0.000 0.874 104 L CB -0.170 41.906 42.059 0.027 0.000 1.114 104 L HN 0.207 nan 8.230 nan 0.000 0.488 105 G N -0.326 108.496 108.800 0.037 0.000 2.494 105 G HA2 0.048 4.008 3.960 0.000 0.000 0.216 105 G HA3 0.048 4.008 3.960 0.000 0.000 0.216 105 G C 0.887 175.819 174.900 0.053 0.000 1.140 105 G CA 0.101 45.229 45.100 0.047 0.000 0.801 105 G HN -0.053 nan 8.290 nan 0.000 0.536 106 M N 0.372 120.007 119.600 0.059 0.000 2.573 106 M HA 0.400 4.880 4.480 0.000 0.000 0.309 106 M C -2.500 173.863 176.300 0.105 0.000 1.202 106 M CA -2.273 53.079 55.300 0.087 0.000 0.975 106 M CB 1.174 33.834 32.600 0.100 0.000 1.600 106 M HN -0.214 nan 8.290 nan 0.000 0.479 107 P HA 0.105 nan 4.420 nan 0.000 0.274 107 P C 0.323 177.785 177.300 0.271 0.000 1.231 107 P CA -0.184 63.050 63.100 0.222 0.000 0.790 107 P CB 0.482 32.362 31.700 0.299 0.000 0.951 108 Y N 2.122 122.481 120.300 0.098 0.000 2.002 108 Y HA -0.358 4.193 4.550 0.001 0.000 0.268 108 Y C 1.717 177.753 175.900 0.228 0.000 1.177 108 Y CA 1.962 60.109 58.100 0.078 0.000 1.111 108 Y CB -1.023 37.390 38.460 -0.078 0.000 0.952 108 Y HN 0.318 nan 8.280 nan 0.000 0.491 109 Y N 0.502 120.993 120.300 0.319 0.000 2.497 109 Y HA 0.014 4.565 4.550 0.000 0.000 0.292 109 Y C 2.513 178.704 175.900 0.486 0.000 1.137 109 Y CA 0.827 59.034 58.100 0.178 0.000 1.285 109 Y CB -0.907 37.474 38.460 -0.133 0.000 0.991 109 Y HN 0.312 nan 8.280 nan 0.000 0.556 110 G N -0.342 108.838 108.800 0.634 0.000 2.408 110 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 110 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 110 G C 1.831 176.945 174.900 0.357 0.000 1.150 110 G CA 0.454 45.844 45.100 0.483 0.000 0.776 110 G HN 0.297 nan 8.290 nan 0.000 0.542 111 R N -1.025 119.667 120.500 0.319 0.000 2.090 111 R HA -0.027 4.313 4.340 0.000 0.000 0.228 111 R C 2.330 178.801 176.300 0.285 0.000 1.110 111 R CA 0.956 57.197 56.100 0.235 0.000 0.973 111 R CB -0.286 30.107 30.300 0.154 0.000 0.869 111 R HN 0.447 nan 8.270 nan 0.000 0.440 112 W N 0.931 122.312 121.300 0.135 0.000 2.355 112 W HA -0.164 4.497 4.660 0.000 0.000 0.309 112 W C 2.054 178.743 176.519 0.283 0.000 1.206 112 W CA 0.741 58.207 57.345 0.202 0.000 1.284 112 W CB -0.707 28.936 29.460 0.305 0.000 1.145 112 W HN 0.059 nan 8.180 nan 0.000 0.502 113 L N 0.049 121.618 121.223 0.577 0.000 2.017 113 L HA -0.137 4.203 4.340 0.000 0.000 0.208 113 L C 2.143 179.174 176.870 0.267 0.000 1.073 113 L CA 1.868 56.954 54.840 0.410 0.000 0.745 113 L CB -1.270 41.022 42.059 0.388 0.000 0.894 113 L HN -0.007 nan 8.230 nan 0.000 0.432 114 L N -0.997 120.363 121.223 0.228 0.000 2.042 114 L HA -0.239 4.101 4.340 0.000 0.000 0.210 114 L C 2.268 179.234 176.870 0.160 0.000 1.076 114 L CA 1.876 56.809 54.840 0.155 0.000 0.749 114 L CB -0.961 41.179 42.059 0.134 0.000 0.893 114 L HN 0.305 nan 8.230 nan 0.000 0.432 115 T N -0.517 114.161 114.554 0.206 0.000 2.951 115 T HA -0.059 4.291 4.350 0.000 0.000 0.268 115 T C 1.949 176.810 174.700 0.268 0.000 1.073 115 T CA 0.985 63.223 62.100 0.229 0.000 1.134 115 T CB -0.089 68.911 68.868 0.220 0.000 0.884 115 T HN 0.435 nan 8.240 nan 0.000 0.479 116 A N 1.474 124.455 122.820 0.269 0.000 1.898 116 A HA 0.262 4.582 4.320 0.000 0.000 0.216 116 A C 2.628 180.207 177.584 -0.009 0.000 1.181 116 A CA 1.545 53.653 52.037 0.120 0.000 0.620 116 A CB -0.986 18.141 19.000 0.212 0.000 0.819 116 A HN 0.485 nan 8.150 nan 0.000 0.442 117 A N -0.265 122.591 122.820 0.059 0.000 1.930 117 A HA -0.117 4.204 4.320 0.000 0.000 0.217 117 A C 2.169 179.761 177.584 0.013 0.000 1.175 117 A CA 1.977 54.032 52.037 0.030 0.000 0.627 117 A CB -0.417 18.616 19.000 0.054 0.000 0.815 117 A HN 0.454 nan 8.150 nan 0.000 0.443 118 R N -0.304 120.221 120.500 0.041 0.000 2.073 118 R HA -0.098 4.242 4.340 0.000 0.000 0.234 118 R C 1.786 178.092 176.300 0.010 0.000 1.134 118 R CA 1.769 57.893 56.100 0.040 0.000 0.952 118 R CB -0.752 29.598 30.300 0.082 0.000 0.850 118 R HN 0.440 nan 8.270 nan 0.000 0.433 119 I N 0.297 120.845 120.570 -0.037 0.000 2.361 119 I HA -0.180 3.990 4.170 0.000 0.000 0.251 119 I C 1.595 177.684 176.117 -0.047 0.000 1.133 119 I CA 1.323 62.565 61.300 -0.096 0.000 1.413 119 I CB -0.078 37.636 38.000 -0.477 0.000 1.073 119 I HN 0.233 nan 8.210 nan 0.000 0.424 120 L N -1.126 120.067 121.223 -0.050 0.000 2.083 120 L HA -0.187 4.153 4.340 0.000 0.000 0.209 120 L C 2.439 179.334 176.870 0.041 0.000 1.083 120 L CA 1.026 55.905 54.840 0.064 0.000 0.752 120 L CB -0.819 41.245 42.059 0.007 0.000 0.899 120 L HN 0.106 nan 8.230 nan 0.000 0.433 121 V N -0.728 119.178 119.914 -0.013 0.000 2.346 121 V HA -0.191 3.929 4.120 0.000 0.000 0.244 121 V C 2.071 178.125 176.094 -0.068 0.000 1.037 121 V CA 1.514 63.787 62.300 -0.045 0.000 1.029 121 V CB -0.422 31.374 31.823 -0.045 0.000 0.663 121 V HN 0.358 nan 8.190 nan 0.000 0.454 122 D N 0.420 120.791 120.400 -0.048 0.000 2.144 122 D HA -0.136 4.504 4.640 0.000 0.000 0.199 122 D C 1.901 178.135 176.300 -0.110 0.000 0.984 122 D CA 1.220 55.187 54.000 -0.054 0.000 0.834 122 D CB -0.101 40.693 40.800 -0.010 0.000 0.955 122 D HN 0.393 nan 8.370 nan 0.000 0.465 123 K N 0.343 120.642 120.400 -0.167 0.000 2.437 123 K HA 0.097 4.418 4.320 0.000 0.000 0.198 123 K C -0.048 176.166 176.600 -0.643 0.000 1.024 123 K CA -0.053 56.009 56.287 -0.374 0.000 1.148 123 K CB 0.390 32.673 32.500 -0.363 0.000 0.860 123 K HN 0.058 nan 8.250 nan 0.000 0.515 124 Q N -1.021 118.558 119.800 -0.369 0.000 2.457 124 Q HA -0.217 4.123 4.340 0.000 0.000 0.283 124 Q C 0.058 175.868 176.000 -0.317 0.000 1.234 124 Q CA 0.363 55.988 55.803 -0.297 0.000 0.877 124 Q CB -1.593 26.996 28.738 -0.248 0.000 1.250 124 Q HN 0.307 nan 8.270 nan 0.000 0.481 125 F N -0.639 119.270 119.950 -0.068 0.000 2.512 125 F HA 0.079 4.606 4.527 0.001 0.000 0.296 125 F C 1.369 177.130 175.800 -0.065 0.000 1.110 125 F CA 0.813 58.772 58.000 -0.070 0.000 1.446 125 F CB 0.629 39.574 39.000 -0.091 0.000 1.092 125 F HN 0.166 nan 8.300 nan 0.000 0.554 126 V N -3.028 116.929 119.914 0.072 0.000 2.971 126 V HA 0.644 4.764 4.120 0.000 0.000 0.309 126 V C -0.172 175.902 176.094 -0.032 0.000 1.130 126 V CA -0.896 61.415 62.300 0.018 0.000 0.964 126 V CB 1.135 32.968 31.823 0.016 0.000 1.029 126 V HN 0.054 nan 8.190 nan 0.000 0.427 127 T N 1.127 115.653 114.554 -0.046 0.000 2.882 127 T HA 0.432 4.782 4.350 0.000 0.000 0.287 127 T C 0.899 175.533 174.700 -0.110 0.000 1.014 127 T CA 0.135 62.191 62.100 -0.073 0.000 1.049 127 T CB 1.414 70.244 68.868 -0.065 0.000 1.001 127 T HN 1.054 nan 8.240 nan 0.000 0.525 128 L N 1.570 122.698 121.223 -0.160 0.000 2.131 128 L HA 0.016 4.356 4.340 0.000 0.000 0.210 128 L C 2.554 179.183 176.870 -0.400 0.000 1.092 128 L CA 1.962 56.624 54.840 -0.297 0.000 0.759 128 L CB -1.423 40.436 42.059 -0.334 0.000 0.903 128 L HN 0.965 nan 8.230 nan 0.000 0.435 129 T N -0.576 113.843 114.554 -0.226 0.000 2.746 129 T HA -0.190 4.161 4.350 0.000 0.000 0.267 129 T C 1.680 176.345 174.700 -0.058 0.000 1.039 129 T CA 1.777 63.805 62.100 -0.121 0.000 1.142 129 T CB -0.199 68.638 68.868 -0.052 0.000 0.866 129 T HN 0.482 nan 8.240 nan 0.000 0.444 130 E N 0.373 120.539 120.200 -0.057 0.000 2.153 130 E HA -0.078 4.273 4.350 0.000 0.000 0.194 130 E C 2.093 178.688 176.600 -0.009 0.000 0.988 130 E CA 0.635 57.022 56.400 -0.022 0.000 0.811 130 E CB -0.177 29.511 29.700 -0.020 0.000 0.746 130 E HN 0.233 nan 8.360 nan 0.000 0.466 131 L N 0.430 121.631 121.223 -0.037 0.000 2.044 131 L HA -0.135 4.205 4.340 0.000 0.000 0.205 131 L C 1.925 178.852 176.870 0.094 0.000 1.075 131 L CA 1.944 56.787 54.840 0.005 0.000 0.747 131 L CB -0.537 41.508 42.059 -0.023 0.000 0.903 131 L HN 0.147 nan 8.230 nan 0.000 0.435 132 H N -0.819 118.249 119.070 -0.004 0.000 2.319 132 H HA -0.136 4.420 4.556 0.000 0.000 0.299 132 H C 1.821 177.146 175.328 -0.006 0.000 1.092 132 H CA 1.132 57.177 56.048 -0.005 0.000 1.302 132 H CB 0.098 29.856 29.762 -0.005 0.000 1.373 132 H HN 0.403 nan 8.280 nan 0.000 0.497 133 N N 0.751 119.528 118.700 0.128 0.000 2.166 133 N HA -0.137 4.604 4.740 0.000 0.000 0.186 133 N C 1.890 177.426 175.510 0.044 0.000 1.019 133 N CA 1.006 54.096 53.050 0.065 0.000 0.856 133 N CB -0.169 38.343 38.487 0.041 0.000 0.993 133 N HN 0.221 nan 8.380 nan 0.000 0.426 134 K N 1.017 121.443 120.400 0.042 0.000 2.097 134 K HA 0.053 4.373 4.320 0.000 0.000 0.205 134 K C 1.682 178.298 176.600 0.027 0.000 1.050 134 K CA 0.722 57.027 56.287 0.030 0.000 0.938 134 K CB -0.258 32.257 32.500 0.026 0.000 0.718 134 K HN 0.003 nan 8.250 nan 0.000 0.442 135 I N 0.595 121.186 120.570 0.035 0.000 2.226 135 I HA -0.209 3.962 4.170 0.000 0.000 0.245 135 I C 2.167 178.286 176.117 0.005 0.000 1.100 135 I CA 0.935 62.245 61.300 0.017 0.000 1.374 135 I CB -0.971 37.040 38.000 0.019 0.000 1.057 135 I HN -0.019 nan 8.210 nan 0.000 0.413 136 V N 0.859 120.779 119.914 0.010 0.000 2.332 136 V HA -0.246 3.875 4.120 0.000 0.000 0.248 136 V C 2.654 178.750 176.094 0.003 0.000 1.055 136 V CA 1.888 64.189 62.300 0.001 0.000 1.038 136 V CB -0.625 31.201 31.823 0.006 0.000 0.651 136 V HN 0.441 nan 8.190 nan 0.000 0.450 137 E N -0.315 119.891 120.200 0.010 0.000 2.072 137 E HA -0.246 4.104 4.350 0.000 0.000 0.191 137 E C 2.148 178.753 176.600 0.009 0.000 0.985 137 E CA 1.544 57.950 56.400 0.010 0.000 0.801 137 E CB -0.124 29.583 29.700 0.013 0.000 0.750 137 E HN 0.455 nan 8.360 nan 0.000 0.452 138 M N 0.869 120.475 119.600 0.010 0.000 2.086 138 M HA -0.123 4.357 4.480 0.000 0.000 0.261 138 M C 2.169 178.470 176.300 0.003 0.000 1.067 138 M CA 1.572 56.879 55.300 0.010 0.000 1.116 138 M CB -0.176 32.428 32.600 0.008 0.000 1.348 138 M HN -0.040 nan 8.290 nan 0.000 0.407 139 R N -0.511 119.985 120.500 -0.007 0.000 2.091 139 R HA -0.156 4.184 4.340 0.000 0.000 0.238 139 R C 2.150 178.447 176.300 -0.006 0.000 1.136 139 R CA 1.810 57.902 56.100 -0.013 0.000 0.959 139 R CB -0.495 29.793 30.300 -0.020 0.000 0.856 139 R HN 0.545 nan 8.270 nan 0.000 0.437 140 E N 0.119 120.318 120.200 -0.002 0.000 2.077 140 E HA -0.203 4.148 4.350 0.000 0.000 0.193 140 E C 2.093 178.696 176.600 0.005 0.000 0.989 140 E CA 0.800 57.200 56.400 0.001 0.000 0.800 140 E CB -0.051 29.650 29.700 0.002 0.000 0.746 140 E HN 0.221 nan 8.360 nan 0.000 0.452 141 R N 0.536 121.041 120.500 0.009 0.000 2.083 141 R HA -0.168 4.173 4.340 0.000 0.000 0.237 141 R C 2.287 178.597 176.300 0.016 0.000 1.137 141 R CA 1.395 57.504 56.100 0.014 0.000 0.951 141 R CB -0.154 30.159 30.300 0.021 0.000 0.851 141 R HN 0.049 nan 8.270 nan 0.000 0.434 142 V N 0.487 120.410 119.914 0.014 0.000 2.307 142 V HA -0.187 3.933 4.120 0.000 0.000 0.245 142 V C 2.393 178.492 176.094 0.009 0.000 1.045 142 V CA 1.861 64.170 62.300 0.014 0.000 1.024 142 V CB -0.666 31.160 31.823 0.006 0.000 0.651 142 V HN 0.505 nan 8.190 nan 0.000 0.449 143 A N 0.711 123.533 122.820 0.003 0.000 1.972 143 A HA -0.196 4.124 4.320 0.000 0.000 0.219 143 A C 2.496 180.083 177.584 0.004 0.000 1.169 143 A CA 2.162 54.199 52.037 0.001 0.000 0.635 143 A CB -0.623 18.376 19.000 -0.002 0.000 0.810 143 A HN 0.691 nan 8.150 nan 0.000 0.446 144 S N -2.165 113.539 115.700 0.006 0.000 2.461 144 S HA 0.330 4.801 4.470 0.000 0.000 0.228 144 S C 1.531 176.136 174.600 0.008 0.000 1.005 144 S CA 1.282 59.485 58.200 0.006 0.000 0.942 144 S CB -0.228 62.976 63.200 0.006 0.000 0.776 144 S HN 1.906 nan 8.310 nan 0.000 0.514 145 G N 0.618 109.424 108.800 0.010 0.000 2.179 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 145 G C 0.670 175.578 174.900 0.014 0.000 0.990 145 G CA 0.294 45.402 45.100 0.012 0.000 0.646 145 G HN 0.497 nan 8.290 nan 0.000 0.517 146 Q N -0.035 119.773 119.800 0.014 0.000 2.226 146 Q HA 0.331 4.671 4.340 0.000 0.000 0.204 146 Q C 1.576 177.588 176.000 0.019 0.000 0.975 146 Q CA 1.183 56.995 55.803 0.015 0.000 0.866 146 Q CB -0.028 28.719 28.738 0.015 0.000 0.915 146 Q HN 1.831 nan 8.270 nan 0.000 0.440 147 G N 0.489 109.304 108.800 0.025 0.000 2.663 147 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 147 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 147 G C -1.551 173.378 174.900 0.048 0.000 1.288 147 G CA -0.695 44.425 45.100 0.034 0.000 0.836 147 G HN 0.114 nan 8.290 nan 0.000 0.584 148 L N 2.202 123.468 121.223 0.072 0.000 2.462 148 L HA 0.653 4.994 4.340 0.000 0.000 0.255 148 L C 1.290 178.227 176.870 0.112 0.000 1.076 148 L CA 1.677 56.583 54.840 0.110 0.000 0.920 148 L CB 0.565 42.717 42.059 0.155 0.000 1.214 148 L HN 2.760 nan 8.230 nan 0.000 0.472 149 G N 3.094 111.919 108.800 0.042 0.000 2.652 149 G HA2 -0.394 3.566 3.960 0.000 0.000 0.318 149 G HA3 -0.394 3.566 3.960 0.000 0.000 0.318 149 G C 0.687 175.532 174.900 -0.091 0.000 1.295 149 G CA 0.757 45.837 45.100 -0.033 0.000 0.999 149 G HN 0.843 nan 8.290 nan 0.000 0.548 150 E N 0.035 120.084 120.200 -0.252 0.000 2.502 150 E HA 0.123 4.473 4.350 0.000 0.000 0.194 150 E C 1.750 178.212 176.600 -0.231 0.000 1.062 150 E CA 1.019 57.266 56.400 -0.256 0.000 0.867 150 E CB -0.040 29.474 29.700 -0.310 0.000 0.888 150 E HN 0.674 nan 8.360 nan 0.000 0.510 151 Y N 0.813 121.136 120.300 0.038 0.000 2.448 151 Y HA 0.284 4.834 4.550 0.001 0.000 0.289 151 Y C 0.673 176.591 175.900 0.030 0.000 1.114 151 Y CA 0.069 58.195 58.100 0.043 0.000 1.235 151 Y CB 0.493 38.980 38.460 0.046 0.000 1.045 151 Y HN 0.062 nan 8.280 nan 0.000 0.554 152 L N 1.463 122.777 121.223 0.151 0.000 2.614 152 L HA 0.502 4.842 4.340 0.000 0.000 0.264 152 L C -3.019 173.883 176.870 0.054 0.000 0.940 152 L CA -2.087 52.809 54.840 0.094 0.000 0.903 152 L CB 1.849 43.964 42.059 0.092 0.000 1.306 152 L HN -0.295 nan 8.230 nan 0.000 0.410 153 P HA 0.396 nan 4.420 nan 0.000 0.274 153 P C -2.733 174.580 177.300 0.022 0.000 1.237 153 P CA -1.281 61.832 63.100 0.022 0.000 0.793 153 P CB 0.118 31.828 31.700 0.017 0.000 0.977 154 P HA 0.145 nan 4.420 nan 0.000 0.274 154 P C 0.030 177.338 177.300 0.013 0.000 1.260 154 P CA -0.038 63.071 63.100 0.015 0.000 0.793 154 P CB 0.266 31.972 31.700 0.011 0.000 1.048 155 K N 0.585 120.992 120.400 0.011 0.000 2.298 155 K HA 0.423 4.744 4.320 0.000 0.000 0.280 155 K C 0.374 176.979 176.600 0.008 0.000 1.032 155 K CA 0.044 56.337 56.287 0.010 0.000 0.958 155 K CB 1.014 33.519 32.500 0.009 0.000 0.978 155 K HN 0.462 nan 8.250 nan 0.000 0.472 156 A N 3.969 126.793 122.820 0.007 0.000 3.711 156 A HA 0.314 4.634 4.320 0.000 0.000 0.185 156 A C 0.073 177.660 177.584 0.005 0.000 1.697 156 A CA 0.157 52.198 52.037 0.006 0.000 1.787 156 A CB 0.150 19.154 19.000 0.006 0.000 1.545 156 A HN 0.702 nan 8.150 nan 0.000 0.553 157 K N 0.000 120.403 120.400 0.005 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.289 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.003 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543