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 2g3v_1_B DATA FIRST_RESID 21 DATA SEQUENCE KLIESLQENE LLNTDEKKKI IDQIKTXHDF FKQXHTNKGA LDKVLRNYXK DATA SEQUENCE DYRAVIKSIG VDKFKKVYRL LESETXELLH AIAENPNFLF SKFDRSILGI DATA SEQUENCE FLPFFSKPIX FKXSIREXDS QIELYGTKLP LLKLFVXTDE EXNFYANLKT DATA SEQUENCE IEQYNDYVRD L 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.628 176.600 0.046 0.000 0.988 21 K CA 0.000 56.307 56.287 0.034 0.000 0.838 21 K CB 0.000 32.519 32.500 0.032 0.000 1.064 22 L N 3.467 124.736 121.223 0.075 0.000 2.511 22 L HA 0.282 4.621 4.340 -0.000 0.000 0.239 22 L C 1.132 178.062 176.870 0.099 0.000 1.400 22 L CA -0.118 54.782 54.840 0.100 0.000 1.226 22 L CB -0.219 41.927 42.059 0.145 0.000 1.475 22 L HN 0.304 nan 8.230 nan 0.000 0.428 23 I N -0.586 120.012 120.570 0.046 0.000 2.493 23 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 23 I C 2.087 178.212 176.117 0.014 0.000 1.160 23 I CA 0.440 61.745 61.300 0.008 0.000 1.445 23 I CB -0.111 37.886 38.000 -0.005 0.000 1.086 23 I HN 0.522 nan 8.210 nan 0.000 0.433 24 E N 1.109 121.334 120.200 0.041 0.000 2.095 24 E HA -0.319 4.031 4.350 -0.000 0.000 0.212 24 E C 2.326 178.961 176.600 0.059 0.000 1.044 24 E CA 2.316 58.744 56.400 0.047 0.000 0.857 24 E CB -0.557 29.178 29.700 0.059 0.000 0.764 24 E HN 0.618 nan 8.360 nan 0.000 0.462 25 S N 0.807 116.571 115.700 0.107 0.000 2.383 25 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 25 S C 2.250 176.888 174.600 0.065 0.000 1.026 25 S CA 0.799 59.091 58.200 0.153 0.000 0.981 25 S CB -0.604 62.810 63.200 0.357 0.000 0.818 25 S HN 0.193 nan 8.310 nan 0.000 0.472 26 L N 0.447 121.629 121.223 -0.068 0.000 2.191 26 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 26 L C 2.854 179.683 176.870 -0.068 0.000 1.103 26 L CA 1.235 55.965 54.840 -0.183 0.000 0.769 26 L CB -0.339 41.547 42.059 -0.287 0.000 0.908 26 L HN 0.356 nan 8.230 nan 0.000 0.438 27 Q N 0.021 119.805 119.800 -0.026 0.000 2.172 27 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 27 Q C 0.855 176.863 176.000 0.013 0.000 0.964 27 Q CA 1.083 56.882 55.803 -0.006 0.000 0.855 27 Q CB 0.237 28.976 28.738 0.002 0.000 0.918 27 Q HN 0.541 nan 8.270 nan 0.000 0.444 28 E N 0.619 120.836 120.200 0.029 0.000 3.385 28 E HA 0.112 4.462 4.350 -0.000 0.000 0.206 28 E C -0.804 175.829 176.600 0.056 0.000 0.997 28 E CA -0.425 55.999 56.400 0.039 0.000 1.278 28 E CB -0.024 29.699 29.700 0.038 0.000 1.165 28 E HN 0.136 nan 8.360 nan 0.000 0.452 29 N N 0.992 119.731 118.700 0.066 0.000 2.362 29 N HA 0.197 4.937 4.740 -0.000 0.000 0.298 29 N C -0.512 175.044 175.510 0.077 0.000 1.048 29 N CA -0.363 52.743 53.050 0.093 0.000 0.858 29 N CB 2.142 40.723 38.487 0.156 0.000 1.218 29 N HN 0.129 nan 8.380 nan 0.000 0.488 30 E N 1.124 121.354 120.200 0.049 0.000 3.388 30 E HA 0.472 4.822 4.350 -0.000 0.000 0.271 30 E C -0.006 176.569 176.600 -0.043 0.000 0.808 30 E CA -0.842 55.564 56.400 0.010 0.000 1.710 30 E CB 0.829 30.522 29.700 -0.011 0.000 1.831 30 E HN 0.387 nan 8.360 nan 0.000 0.541 31 L N 0.221 121.365 121.223 -0.132 0.000 2.578 31 L HA 0.450 4.789 4.340 -0.000 0.000 0.259 31 L C -0.365 176.370 176.870 -0.226 0.000 1.082 31 L CA -0.844 53.808 54.840 -0.313 0.000 0.843 31 L CB 0.479 42.303 42.059 -0.391 0.000 1.535 31 L HN 0.188 nan 8.230 nan 0.000 0.510 32 L N 1.159 122.211 121.223 -0.285 0.000 2.349 32 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 32 L C -0.780 176.003 176.870 -0.145 0.000 0.996 32 L CA -0.749 53.989 54.840 -0.169 0.000 0.825 32 L CB 1.662 43.631 42.059 -0.149 0.000 1.243 32 L HN 0.642 nan 8.230 nan 0.000 0.412 33 N N 0.666 119.308 118.700 -0.096 0.000 2.467 33 N HA 0.119 4.859 4.740 -0.000 0.000 0.262 33 N C 0.821 176.296 175.510 -0.060 0.000 1.234 33 N CA -0.400 52.606 53.050 -0.074 0.000 0.952 33 N CB 0.506 38.962 38.487 -0.053 0.000 1.158 33 N HN 0.446 nan 8.380 nan 0.000 0.463 34 T N -0.334 114.191 114.554 -0.047 0.000 2.624 34 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 34 T C 0.777 175.457 174.700 -0.033 0.000 1.050 34 T CA 2.002 64.080 62.100 -0.036 0.000 1.163 34 T CB -0.478 68.374 68.868 -0.027 0.000 0.861 34 T HN 0.590 nan 8.240 nan 0.000 0.443 35 D N 0.657 121.038 120.400 -0.031 0.000 2.144 35 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 35 D C 2.261 178.544 176.300 -0.029 0.000 0.978 35 D CA 0.910 54.893 54.000 -0.027 0.000 0.833 35 D CB -0.215 40.572 40.800 -0.023 0.000 0.961 35 D HN 0.575 nan 8.370 nan 0.000 0.470 36 E N 0.889 121.069 120.200 -0.033 0.000 2.153 36 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 36 E C 2.011 178.589 176.600 -0.037 0.000 0.988 36 E CA 0.636 57.017 56.400 -0.032 0.000 0.811 36 E CB 0.087 29.765 29.700 -0.036 0.000 0.746 36 E HN 0.189 nan 8.360 nan 0.000 0.466 37 K N 1.544 121.918 120.400 -0.044 0.000 1.985 37 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 37 K C 2.187 178.764 176.600 -0.038 0.000 1.047 37 K CA 1.515 57.775 56.287 -0.045 0.000 0.932 37 K CB 0.025 32.498 32.500 -0.045 0.000 0.716 37 K HN -0.181 nan 8.250 nan 0.000 0.439 38 K N 1.724 122.103 120.400 -0.035 0.000 2.103 38 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 38 K C 1.901 178.479 176.600 -0.036 0.000 1.048 38 K CA 1.765 58.031 56.287 -0.035 0.000 0.930 38 K CB -0.202 32.280 32.500 -0.030 0.000 0.716 38 K HN 0.157 nan 8.250 nan 0.000 0.444 39 K N 0.120 120.502 120.400 -0.031 0.000 2.074 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 39 K C 1.837 178.417 176.600 -0.032 0.000 1.048 39 K CA 1.610 57.880 56.287 -0.028 0.000 0.926 39 K CB -0.100 32.387 32.500 -0.021 0.000 0.713 39 K HN 0.122 nan 8.250 nan 0.000 0.444 40 I N 1.385 121.934 120.570 -0.035 0.000 2.202 40 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 40 I C 2.389 178.474 176.117 -0.054 0.000 1.091 40 I CA 1.312 62.590 61.300 -0.037 0.000 1.368 40 I CB -0.900 37.076 38.000 -0.040 0.000 1.058 40 I HN 0.229 nan 8.210 nan 0.000 0.410 41 I N 1.032 121.567 120.570 -0.057 0.000 2.208 41 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 41 I C 2.117 178.180 176.117 -0.090 0.000 1.097 41 I CA 1.479 62.735 61.300 -0.074 0.000 1.363 41 I CB -0.546 37.416 38.000 -0.064 0.000 1.051 41 I HN 0.201 nan 8.210 nan 0.000 0.413 42 D N 0.392 120.747 120.400 -0.074 0.000 2.144 42 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 42 D C 2.182 178.423 176.300 -0.098 0.000 0.978 42 D CA 1.019 54.974 54.000 -0.076 0.000 0.833 42 D CB -0.262 40.507 40.800 -0.052 0.000 0.961 42 D HN 0.420 nan 8.370 nan 0.000 0.470 43 Q N -0.068 119.675 119.800 -0.095 0.000 2.084 43 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 43 Q C 2.385 178.256 176.000 -0.216 0.000 0.978 43 Q CA 0.686 56.411 55.803 -0.129 0.000 0.844 43 Q CB 0.030 28.723 28.738 -0.076 0.000 0.898 43 Q HN 0.337 nan 8.270 nan 0.000 0.426 44 I N 0.461 120.924 120.570 -0.179 0.000 2.286 44 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 44 I C 2.330 178.298 176.117 -0.248 0.000 1.115 44 I CA 0.963 62.123 61.300 -0.232 0.000 1.392 44 I CB -0.184 37.702 38.000 -0.191 0.000 1.065 44 I HN 0.083 nan 8.210 nan 0.000 0.418 45 K N 0.998 121.282 120.400 -0.193 0.000 2.057 45 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 45 K C 1.017 177.535 176.600 -0.137 0.000 1.050 45 K CA 1.037 57.230 56.287 -0.156 0.000 0.935 45 K CB -0.478 31.943 32.500 -0.132 0.000 0.715 45 K HN 0.160 nan 8.250 nan 0.000 0.439 49 D N 1.155 121.520 120.400 -0.059 0.000 2.183 49 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 49 D C 1.841 178.114 176.300 -0.045 0.000 0.969 49 D CA 0.990 54.977 54.000 -0.022 0.000 0.842 49 D CB -0.307 40.522 40.800 0.048 0.000 0.957 49 D HN 0.239 nan 8.370 nan 0.000 0.484 50 F N 1.436 121.270 119.950 -0.194 0.000 2.102 50 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 50 F C 1.967 177.754 175.800 -0.022 0.000 1.105 50 F CA 1.196 59.143 58.000 -0.090 0.000 1.239 50 F CB -0.308 38.711 39.000 0.032 0.000 0.991 50 F HN -0.227 nan 8.300 nan 0.000 0.474 51 F N 1.289 121.263 119.950 0.041 0.000 2.069 51 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 51 F C 2.591 178.329 175.800 -0.103 0.000 1.113 51 F CA 1.692 59.693 58.000 0.002 0.000 1.214 51 F CB -1.649 37.466 39.000 0.191 0.000 0.978 51 F HN 0.025 nan 8.300 nan 0.000 0.474 52 K N -0.016 120.399 120.400 0.024 0.000 2.063 52 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 52 K C 1.336 177.698 176.600 -0.396 0.000 1.048 52 K CA 0.998 57.212 56.287 -0.121 0.000 0.928 52 K CB -0.077 32.339 32.500 -0.140 0.000 0.713 52 K HN 0.135 nan 8.250 nan 0.000 0.442 56 T N 0.947 115.194 114.554 -0.511 0.000 3.296 56 T HA 0.271 4.620 4.350 -0.000 0.000 0.285 56 T C -0.122 174.453 174.700 -0.208 0.000 1.014 56 T CA -0.124 61.765 62.100 -0.351 0.000 0.920 56 T CB -0.135 68.484 68.868 -0.416 0.000 1.143 56 T HN 0.478 nan 8.240 nan 0.000 0.522 57 N N 1.299 119.894 118.700 -0.175 0.000 4.101 57 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 57 N C 0.287 175.727 175.510 -0.116 0.000 1.306 57 N CA -0.171 52.799 53.050 -0.133 0.000 0.883 57 N CB 1.169 39.565 38.487 -0.151 0.000 1.686 57 N HN 0.032 nan 8.380 nan 0.000 0.801 58 K N 1.690 122.049 120.400 -0.069 0.000 2.103 58 K HA -0.012 4.307 4.320 -0.000 0.000 0.207 58 K C 1.669 178.235 176.600 -0.056 0.000 1.048 58 K CA 2.182 58.443 56.287 -0.044 0.000 0.930 58 K CB -0.246 32.247 32.500 -0.012 0.000 0.716 58 K HN 0.514 nan 8.250 nan 0.000 0.444 59 G N -0.217 108.547 108.800 -0.061 0.000 2.443 59 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 59 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 59 G C 1.464 176.308 174.900 -0.093 0.000 1.131 59 G CA 0.726 45.788 45.100 -0.063 0.000 0.775 59 G HN 0.427 nan 8.290 nan 0.000 0.547 60 A N 0.640 123.386 122.820 -0.123 0.000 1.854 60 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 60 A C 2.280 179.729 177.584 -0.225 0.000 1.192 60 A CA 1.499 53.434 52.037 -0.170 0.000 0.611 60 A CB -0.510 18.365 19.000 -0.209 0.000 0.832 60 A HN 0.455 nan 8.150 nan 0.000 0.442 61 L N 0.182 121.260 121.223 -0.242 0.000 2.141 61 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 61 L C 1.652 178.406 176.870 -0.193 0.000 1.094 61 L CA 2.611 57.284 54.840 -0.278 0.000 0.763 61 L CB -0.735 41.194 42.059 -0.218 0.000 0.908 61 L HN 0.438 nan 8.230 nan 0.000 0.437 62 D N -0.614 119.718 120.400 -0.114 0.000 2.097 62 D HA -0.224 4.415 4.640 -0.000 0.000 0.197 62 D C 2.235 178.444 176.300 -0.152 0.000 0.984 62 D CA 1.328 55.294 54.000 -0.057 0.000 0.826 62 D CB 0.031 40.821 40.800 -0.017 0.000 0.973 62 D HN 0.333 nan 8.370 nan 0.000 0.460 63 K N -0.067 120.240 120.400 -0.155 0.000 2.009 63 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 63 K C 1.952 178.457 176.600 -0.159 0.000 1.049 63 K CA 1.243 57.438 56.287 -0.152 0.000 0.929 63 K CB -0.271 32.163 32.500 -0.109 0.000 0.714 63 K HN -0.011 nan 8.250 nan 0.000 0.440 64 V N 1.824 121.605 119.914 -0.222 0.000 2.231 64 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 64 V C 2.416 178.330 176.094 -0.300 0.000 1.054 64 V CA 2.065 64.121 62.300 -0.407 0.000 1.015 64 V CB -0.446 31.062 31.823 -0.525 0.000 0.638 64 V HN 0.358 nan 8.190 nan 0.000 0.444 65 L N -0.595 120.498 121.223 -0.217 0.000 2.021 65 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 65 L C 2.673 179.579 176.870 0.060 0.000 1.074 65 L CA 1.917 56.732 54.840 -0.042 0.000 0.760 65 L CB -0.647 41.434 42.059 0.037 0.000 0.889 65 L HN 0.248 nan 8.230 nan 0.000 0.433 66 R N -0.256 120.130 120.500 -0.188 0.000 2.293 66 R HA -0.090 4.249 4.340 -0.000 0.000 0.219 66 R C 1.258 177.518 176.300 -0.066 0.000 1.091 66 R CA 0.806 56.691 56.100 -0.358 0.000 1.004 66 R CB -0.193 29.756 30.300 -0.586 0.000 0.865 66 R HN 0.503 nan 8.270 nan 0.000 0.469 67 N N -1.492 117.253 118.700 0.075 0.000 2.193 67 N HA 0.062 4.801 4.740 -0.000 0.000 0.210 67 N C -0.287 175.429 175.510 0.343 0.000 1.215 67 N CA 0.192 53.347 53.050 0.175 0.000 0.901 67 N CB 0.818 39.411 38.487 0.178 0.000 1.060 67 N HN 0.115 nan 8.380 nan 0.000 0.508 71 D N 0.969 121.415 120.400 0.077 0.000 2.517 71 D HA 0.056 4.696 4.640 -0.000 0.000 0.301 71 D C 0.428 176.803 176.300 0.125 0.000 1.202 71 D CA -0.363 53.693 54.000 0.094 0.000 0.910 71 D CB 0.319 41.140 40.800 0.036 0.000 1.021 71 D HN 0.229 nan 8.370 nan 0.000 0.499 72 Y N 3.534 123.879 120.300 0.074 0.000 2.096 72 Y HA -0.329 4.221 4.550 -0.000 0.000 0.278 72 Y C 2.278 178.215 175.900 0.061 0.000 1.192 72 Y CA 2.603 60.743 58.100 0.067 0.000 1.143 72 Y CB 0.011 38.505 38.460 0.057 0.000 0.963 72 Y HN 0.310 nan 8.280 nan 0.000 0.505 73 R N 0.502 120.897 120.500 -0.175 0.000 2.189 73 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 73 R C 2.067 178.267 176.300 -0.168 0.000 1.074 73 R CA 1.219 57.160 56.100 -0.264 0.000 0.991 73 R CB -0.658 29.628 30.300 -0.023 0.000 0.883 73 R HN 0.320 nan 8.270 nan 0.000 0.457 74 A N 0.803 123.575 122.820 -0.080 0.000 1.975 74 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 74 A C 2.189 179.749 177.584 -0.040 0.000 1.170 74 A CA 0.832 52.843 52.037 -0.042 0.000 0.656 74 A CB -0.120 18.875 19.000 -0.007 0.000 0.821 74 A HN 0.171 nan 8.150 nan 0.000 0.449 75 V N 1.409 121.297 119.914 -0.043 0.000 2.358 75 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 75 V C 2.464 178.567 176.094 0.014 0.000 1.047 75 V CA 1.941 64.267 62.300 0.044 0.000 1.035 75 V CB -0.942 30.957 31.823 0.126 0.000 0.658 75 V HN 0.755 nan 8.190 nan 0.000 0.452 76 I N -2.444 118.024 120.570 -0.169 0.000 2.676 76 I HA -0.079 4.091 4.170 -0.000 0.000 0.259 76 I C 2.338 178.416 176.117 -0.064 0.000 1.194 76 I CA 1.395 62.611 61.300 -0.140 0.000 1.473 76 I CB -0.544 37.265 38.000 -0.319 0.000 1.096 76 I HN 0.140 nan 8.210 nan 0.000 0.443 77 K N 1.534 121.893 120.400 -0.068 0.000 2.099 77 K HA 0.131 4.450 4.320 -0.000 0.000 0.203 77 K C 2.307 178.897 176.600 -0.016 0.000 1.047 77 K CA 1.195 57.461 56.287 -0.036 0.000 0.963 77 K CB -0.291 32.187 32.500 -0.037 0.000 0.759 77 K HN 0.276 nan 8.250 nan 0.000 0.451 78 S N 1.137 116.831 115.700 -0.010 0.000 2.371 78 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 78 S C 2.122 176.719 174.600 -0.006 0.000 1.029 78 S CA 0.972 59.169 58.200 -0.004 0.000 0.978 78 S CB -0.003 63.198 63.200 0.001 0.000 0.833 78 S HN 0.172 nan 8.310 nan 0.000 0.466 79 I N -0.111 120.467 120.570 0.013 0.000 3.366 79 I HA 0.340 4.510 4.170 -0.000 0.000 0.267 79 I C 1.062 177.187 176.117 0.014 0.000 1.149 79 I CA 0.362 61.651 61.300 -0.019 0.000 1.436 79 I CB -0.340 37.624 38.000 -0.061 0.000 1.379 79 I HN 0.401 nan 8.210 nan 0.000 0.460 80 G N 1.444 110.307 108.800 0.106 0.000 2.722 80 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 80 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 80 G C 0.391 175.442 174.900 0.252 0.000 1.282 80 G CA -0.226 44.948 45.100 0.124 0.000 0.817 80 G HN 0.399 nan 8.290 nan 0.000 0.605 81 V N -1.124 118.927 119.914 0.229 0.000 2.594 81 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 81 V C 2.387 178.613 176.094 0.220 0.000 1.069 81 V CA 2.777 65.240 62.300 0.271 0.000 1.082 81 V CB -0.884 31.030 31.823 0.153 0.000 0.680 81 V HN 0.989 nan 8.190 nan 0.000 0.469 82 D N 0.802 121.279 120.400 0.128 0.000 2.149 82 D HA -0.240 4.399 4.640 -0.000 0.000 0.198 82 D C 2.082 178.414 176.300 0.052 0.000 0.990 82 D CA 1.715 55.762 54.000 0.078 0.000 0.839 82 D CB -0.376 40.450 40.800 0.043 0.000 0.948 82 D HN 0.519 nan 8.370 nan 0.000 0.460 83 K N -0.915 119.494 120.400 0.014 0.000 2.186 83 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 83 K C 1.549 178.074 176.600 -0.125 0.000 1.052 83 K CA 0.359 56.588 56.287 -0.096 0.000 0.965 83 K CB -0.077 32.308 32.500 -0.191 0.000 0.746 83 K HN 0.064 nan 8.250 nan 0.000 0.457 84 F N 1.688 121.655 119.950 0.028 0.000 2.113 84 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 84 F C 2.350 178.229 175.800 0.132 0.000 1.103 84 F CA 1.367 59.407 58.000 0.066 0.000 1.248 84 F CB -0.227 38.891 39.000 0.198 0.000 0.999 84 F HN -0.061 nan 8.300 nan 0.000 0.475 85 K N 0.504 121.107 120.400 0.339 0.000 2.152 85 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 85 K C 2.208 178.895 176.600 0.144 0.000 1.048 85 K CA 1.413 57.863 56.287 0.271 0.000 0.933 85 K CB -0.091 32.516 32.500 0.178 0.000 0.721 85 K HN 0.134 nan 8.250 nan 0.000 0.447 86 K N 0.451 120.869 120.400 0.031 0.000 1.985 86 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 86 K C 1.963 178.474 176.600 -0.148 0.000 1.047 86 K CA 1.795 58.046 56.287 -0.060 0.000 0.932 86 K CB -0.132 32.321 32.500 -0.077 0.000 0.716 86 K HN 0.134 nan 8.250 nan 0.000 0.439 87 V N -0.950 118.795 119.914 -0.281 0.000 2.392 87 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 87 V C 2.042 177.830 176.094 -0.510 0.000 1.059 87 V CA 1.506 63.508 62.300 -0.496 0.000 1.051 87 V CB -1.282 29.973 31.823 -0.947 0.000 0.658 87 V HN 0.248 nan 8.190 nan 0.000 0.455 88 Y N 1.387 121.527 120.300 -0.267 0.000 2.352 88 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 88 Y C 2.843 178.655 175.900 -0.147 0.000 1.136 88 Y CA 1.581 59.564 58.100 -0.196 0.000 1.227 88 Y CB -0.466 37.983 38.460 -0.018 0.000 0.991 88 Y HN 0.207 nan 8.280 nan 0.000 0.545 89 R N -0.989 119.431 120.500 -0.132 0.000 2.090 89 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 89 R C 2.002 178.186 176.300 -0.194 0.000 1.110 89 R CA 1.182 57.029 56.100 -0.423 0.000 0.973 89 R CB -0.632 29.430 30.300 -0.398 0.000 0.869 89 R HN 0.257 nan 8.270 nan 0.000 0.440 90 L N 0.597 121.740 121.223 -0.135 0.000 2.217 90 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 90 L C 1.807 178.678 176.870 0.001 0.000 1.107 90 L CA 1.229 56.034 54.840 -0.059 0.000 0.783 90 L CB -0.141 41.879 42.059 -0.066 0.000 0.919 90 L HN 0.048 nan 8.230 nan 0.000 0.442 91 L N -0.554 120.614 121.223 -0.092 0.000 2.072 91 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 91 L C 2.506 179.482 176.870 0.177 0.000 1.079 91 L CA 1.539 56.328 54.840 -0.086 0.000 0.752 91 L CB -0.908 40.702 42.059 -0.748 0.000 0.906 91 L HN 0.404 nan 8.230 nan 0.000 0.436 92 E N -0.866 119.446 120.200 0.185 0.000 2.077 92 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 92 E C 2.089 178.815 176.600 0.210 0.000 0.989 92 E CA 1.376 57.898 56.400 0.203 0.000 0.800 92 E CB 0.198 29.968 29.700 0.118 0.000 0.746 92 E HN 0.440 nan 8.360 nan 0.000 0.452 93 S N 0.945 116.739 115.700 0.157 0.000 2.356 93 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 93 S C 1.709 176.449 174.600 0.233 0.000 1.032 93 S CA 1.175 59.478 58.200 0.171 0.000 1.005 93 S CB -0.212 63.051 63.200 0.105 0.000 0.867 93 S HN 0.292 nan 8.310 nan 0.000 0.449 94 E N 1.370 121.739 120.200 0.282 0.000 2.077 94 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 94 E C 1.581 178.407 176.600 0.378 0.000 0.989 94 E CA 0.950 57.597 56.400 0.412 0.000 0.800 94 E CB -1.205 28.841 29.700 0.576 0.000 0.746 94 E HN 0.719 nan 8.360 nan 0.000 0.452 98 L N 1.203 122.455 121.223 0.047 0.000 2.012 98 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 98 L C 1.885 178.611 176.870 -0.241 0.000 1.073 98 L CA 1.771 56.419 54.840 -0.320 0.000 0.748 98 L CB -0.718 40.983 42.059 -0.596 0.000 0.891 98 L HN 0.381 nan 8.230 nan 0.000 0.431 99 L N -0.425 120.661 121.223 -0.227 0.000 2.042 99 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 99 L C 2.728 179.449 176.870 -0.248 0.000 1.076 99 L CA 1.829 56.507 54.840 -0.271 0.000 0.749 99 L CB -1.336 40.486 42.059 -0.394 0.000 0.893 99 L HN 0.453 nan 8.230 nan 0.000 0.432 100 H N -1.216 117.793 119.070 -0.101 0.000 2.389 100 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 100 H C 2.106 177.362 175.328 -0.121 0.000 1.081 100 H CA 1.198 57.195 56.048 -0.086 0.000 1.345 100 H CB -0.247 29.484 29.762 -0.051 0.000 1.393 100 H HN 0.358 nan 8.280 nan 0.000 0.520 101 A N 1.294 124.071 122.820 -0.071 0.000 1.883 101 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 101 A C 2.679 180.091 177.584 -0.288 0.000 1.186 101 A CA 1.454 53.325 52.037 -0.277 0.000 0.624 101 A CB -0.864 17.802 19.000 -0.557 0.000 0.822 101 A HN 0.293 nan 8.150 nan 0.000 0.444 102 I N -0.408 120.052 120.570 -0.184 0.000 2.127 102 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 102 I C 3.043 179.146 176.117 -0.023 0.000 1.075 102 I CA 1.152 62.441 61.300 -0.018 0.000 1.334 102 I CB -0.495 37.514 38.000 0.016 0.000 1.040 102 I HN 0.391 nan 8.210 nan 0.000 0.405 103 A N 0.567 123.367 122.820 -0.033 0.000 1.851 103 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 103 A C 2.202 179.786 177.584 -0.001 0.000 1.195 103 A CA 2.331 54.363 52.037 -0.009 0.000 0.622 103 A CB -0.677 18.333 19.000 0.017 0.000 0.831 103 A HN 0.447 nan 8.150 nan 0.000 0.444 104 E N 0.258 120.456 120.200 -0.003 0.000 2.427 104 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 104 E C -0.564 176.026 176.600 -0.017 0.000 1.028 104 E CA 0.654 57.049 56.400 -0.007 0.000 0.864 104 E CB -0.269 29.426 29.700 -0.008 0.000 0.813 104 E HN 0.714 nan 8.360 nan 0.000 0.514 105 N N 0.200 118.876 118.700 -0.041 0.000 2.664 105 N HA 0.196 4.936 4.740 -0.000 0.000 0.257 105 N C -2.372 173.140 175.510 0.004 0.000 1.108 105 N CA -1.382 51.647 53.050 -0.036 0.000 0.822 105 N CB 1.905 40.313 38.487 -0.131 0.000 1.199 105 N HN -0.105 nan 8.380 nan 0.000 0.529 106 P HA -0.195 nan 4.420 nan 0.000 0.216 106 P C 0.073 177.424 177.300 0.086 0.000 1.157 106 P CA 1.458 64.588 63.100 0.050 0.000 0.880 106 P CB 0.171 31.898 31.700 0.044 0.000 0.791 107 N N -2.438 116.327 118.700 0.107 0.000 2.383 107 N HA 0.035 4.775 4.740 -0.000 0.000 0.192 107 N C 0.237 175.835 175.510 0.148 0.000 1.141 107 N CA -0.453 52.708 53.050 0.186 0.000 0.851 107 N CB -0.312 38.245 38.487 0.116 0.000 0.976 107 N HN 0.081 nan 8.380 nan 0.000 0.465 108 F N 1.341 121.151 119.950 -0.233 0.000 2.490 108 F HA 0.118 4.645 4.527 -0.000 0.000 0.336 108 F C 0.783 176.534 175.800 -0.081 0.000 1.178 108 F CA -0.435 57.309 58.000 -0.425 0.000 1.301 108 F CB 0.329 39.081 39.000 -0.414 0.000 1.175 108 F HN -0.053 nan 8.300 nan 0.000 0.593 109 L N 5.930 126.798 121.223 -0.591 0.000 3.755 109 L HA -0.316 4.024 4.340 -0.000 0.000 0.587 109 L C 0.196 177.022 176.870 -0.074 0.000 1.235 109 L CA 0.165 54.827 54.840 -0.297 0.000 0.876 109 L CB -1.418 40.519 42.059 -0.204 0.000 1.431 109 L HN 0.728 nan 8.230 nan 0.000 0.840 110 F N 0.401 120.190 119.950 -0.269 0.000 2.317 110 F HA 0.080 4.607 4.527 -0.000 0.000 0.293 110 F C 1.609 177.297 175.800 -0.186 0.000 1.085 110 F CA 1.019 58.840 58.000 -0.298 0.000 1.390 110 F CB 0.520 39.128 39.000 -0.654 0.000 1.077 110 F HN 0.442 nan 8.300 nan 0.000 0.517 111 S N -1.360 114.290 115.700 -0.084 0.000 2.697 111 S HA 0.314 4.784 4.470 -0.000 0.000 0.289 111 S C 0.504 175.157 174.600 0.088 0.000 1.149 111 S CA -0.830 57.357 58.200 -0.022 0.000 0.850 111 S CB 1.697 64.981 63.200 0.140 0.000 1.151 111 S HN 0.096 nan 8.310 nan 0.000 0.491 112 K N -0.370 120.081 120.400 0.086 0.000 2.293 112 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 112 K C 1.298 178.001 176.600 0.172 0.000 1.045 112 K CA 1.480 57.824 56.287 0.095 0.000 0.933 112 K CB -0.522 32.032 32.500 0.090 0.000 0.736 112 K HN 0.550 nan 8.250 nan 0.000 0.463 113 F N 2.636 122.654 119.950 0.113 0.000 2.259 113 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 113 F C 1.394 177.279 175.800 0.140 0.000 1.088 113 F CA 1.254 59.342 58.000 0.147 0.000 1.358 113 F CB 0.032 39.168 39.000 0.225 0.000 1.040 113 F HN -0.008 nan 8.300 nan 0.000 0.505 114 D N 0.186 120.635 120.400 0.082 0.000 2.350 114 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 114 D C 1.990 178.213 176.300 -0.129 0.000 0.968 114 D CA 0.536 54.486 54.000 -0.084 0.000 0.894 114 D CB -0.348 40.413 40.800 -0.065 0.000 0.909 114 D HN 0.396 nan 8.370 nan 0.000 0.520 115 R N 0.759 121.212 120.500 -0.080 0.000 2.341 115 R HA -0.059 4.280 4.340 -0.000 0.000 0.213 115 R C 2.126 178.392 176.300 -0.057 0.000 1.082 115 R CA 0.787 56.861 56.100 -0.044 0.000 1.017 115 R CB -0.168 30.127 30.300 -0.009 0.000 0.860 115 R HN 0.147 nan 8.270 nan 0.000 0.473 116 S N 0.129 115.728 115.700 -0.169 0.000 2.515 116 S HA -0.008 4.461 4.470 -0.000 0.000 0.231 116 S C 1.777 176.339 174.600 -0.063 0.000 0.987 116 S CA 0.469 58.564 58.200 -0.175 0.000 0.936 116 S CB -0.203 62.739 63.200 -0.429 0.000 0.766 116 S HN 0.248 nan 8.310 nan 0.000 0.528 117 I N 1.220 121.791 120.570 0.002 0.000 2.439 117 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 117 I C 2.145 178.395 176.117 0.222 0.000 1.139 117 I CA 0.873 62.276 61.300 0.172 0.000 1.438 117 I CB -0.400 37.725 38.000 0.209 0.000 1.085 117 I HN 0.292 nan 8.210 nan 0.000 0.427 118 L N 0.591 121.928 121.223 0.190 0.000 2.127 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 118 L C 2.628 179.627 176.870 0.216 0.000 1.089 118 L CA 1.374 56.381 54.840 0.277 0.000 0.757 118 L CB -1.160 41.003 42.059 0.173 0.000 0.899 118 L HN 0.326 nan 8.230 nan 0.000 0.434 119 G N 0.207 109.069 108.800 0.104 0.000 2.516 119 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.221 119 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.221 119 G C 1.544 176.468 174.900 0.041 0.000 1.107 119 G CA 0.557 45.700 45.100 0.073 0.000 0.747 119 G HN 0.364 nan 8.290 nan 0.000 0.567 120 I N -0.773 119.737 120.570 -0.100 0.000 2.500 120 I HA 0.011 4.181 4.170 -0.000 0.000 0.252 120 I C 1.830 177.825 176.117 -0.203 0.000 1.142 120 I CA 0.656 61.801 61.300 -0.258 0.000 1.451 120 I CB -0.052 37.549 38.000 -0.665 0.000 1.093 120 I HN 0.121 nan 8.210 nan 0.000 0.430 121 F N -0.866 119.318 119.950 0.391 0.000 2.582 121 F HA 0.071 4.598 4.527 -0.000 0.000 0.290 121 F C 1.947 178.039 175.800 0.487 0.000 1.115 121 F CA 0.049 58.336 58.000 0.479 0.000 1.445 121 F CB -0.675 38.662 39.000 0.563 0.000 1.126 121 F HN -0.143 nan 8.300 nan 0.000 0.574 122 L N 1.156 122.661 121.223 0.470 0.000 2.043 122 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 122 L C -0.524 176.518 176.870 0.287 0.000 1.075 122 L CA 2.062 57.136 54.840 0.390 0.000 0.752 122 L CB -2.286 39.923 42.059 0.249 0.000 0.891 122 L HN 0.010 nan 8.230 nan 0.000 0.432 123 P HA -0.126 nan 4.420 nan 0.000 0.228 123 P C 0.875 178.011 177.300 -0.274 0.000 1.151 123 P CA 1.270 64.266 63.100 -0.172 0.000 0.770 123 P CB -0.016 31.438 31.700 -0.410 0.000 0.786 124 F N -4.328 115.785 119.950 0.272 0.000 2.688 124 F HA 0.332 4.858 4.527 -0.000 0.000 0.310 124 F C 1.373 177.646 175.800 0.789 0.000 1.098 124 F CA -0.239 57.991 58.000 0.382 0.000 1.228 124 F CB 0.011 39.043 39.000 0.054 0.000 1.042 124 F HN -0.161 nan 8.300 nan 0.000 0.557 125 F N -0.561 119.760 119.950 0.617 0.000 2.581 125 F HA 0.331 4.858 4.527 -0.000 0.000 0.278 125 F C 1.181 177.106 175.800 0.209 0.000 1.000 125 F CA -0.021 58.235 58.000 0.427 0.000 1.230 125 F CB -0.218 38.999 39.000 0.361 0.000 1.008 125 F HN -0.252 nan 8.300 nan 0.000 0.695 126 S N 2.111 117.891 115.700 0.133 0.000 2.498 126 S HA 0.068 4.538 4.470 -0.000 0.000 0.281 126 S C 1.229 175.754 174.600 -0.127 0.000 1.265 126 S CA -0.278 57.870 58.200 -0.086 0.000 1.071 126 S CB 0.715 63.950 63.200 0.058 0.000 0.894 126 S HN 0.498 nan 8.310 nan 0.000 0.491 127 K N 4.700 124.844 120.400 -0.426 0.000 2.057 127 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 127 K C -1.035 175.433 176.600 -0.220 0.000 1.049 127 K CA 1.553 57.457 56.287 -0.639 0.000 0.931 127 K CB -0.961 30.958 32.500 -0.969 0.000 0.714 127 K HN 0.509 nan 8.250 nan 0.000 0.440 128 P HA -0.128 nan 4.420 nan 0.000 0.216 128 P C 0.528 177.868 177.300 0.068 0.000 1.153 128 P CA 0.770 63.861 63.100 -0.015 0.000 0.848 128 P CB 0.046 31.725 31.700 -0.034 0.000 0.787 135 I N 1.284 121.866 120.570 0.019 0.000 2.113 135 I HA -0.110 4.060 4.170 -0.000 0.000 0.238 135 I C 2.807 178.938 176.117 0.024 0.000 1.070 135 I CA 1.523 62.846 61.300 0.038 0.000 1.332 135 I CB -1.528 36.487 38.000 0.025 0.000 1.044 135 I HN 0.675 nan 8.210 nan 0.000 0.402 136 R N 1.015 121.520 120.500 0.008 0.000 2.096 136 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 136 R C 1.137 177.439 176.300 0.004 0.000 1.139 136 R CA 0.654 56.755 56.100 0.002 0.000 0.952 136 R CB -0.870 29.429 30.300 -0.002 0.000 0.854 136 R HN 0.562 nan 8.270 nan 0.000 0.436 140 S N 0.143 115.844 115.700 0.003 0.000 2.428 140 S HA -0.107 4.362 4.470 -0.000 0.000 0.230 140 S C 1.883 176.521 174.600 0.063 0.000 1.014 140 S CA 1.257 59.469 58.200 0.020 0.000 0.957 140 S CB -0.117 63.092 63.200 0.015 0.000 0.784 140 S HN 0.331 nan 8.310 nan 0.000 0.499 141 Q N 0.886 120.736 119.800 0.084 0.000 2.079 141 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 141 Q C 2.088 178.272 176.000 0.307 0.000 0.974 141 Q CA 1.488 57.399 55.803 0.181 0.000 0.840 141 Q CB -0.268 28.507 28.738 0.062 0.000 0.898 141 Q HN 0.658 nan 8.270 nan 0.000 0.430 142 I N 0.474 121.155 120.570 0.184 0.000 2.179 142 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 142 I C 2.284 178.432 176.117 0.053 0.000 1.088 142 I CA 1.161 62.506 61.300 0.076 0.000 1.357 142 I CB -0.195 37.725 38.000 -0.134 0.000 1.051 142 I HN 0.262 nan 8.210 nan 0.000 0.409 143 E N 1.120 121.340 120.200 0.033 0.000 2.031 143 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 143 E C 1.990 178.618 176.600 0.046 0.000 0.994 143 E CA 1.307 57.716 56.400 0.015 0.000 0.800 143 E CB -0.364 29.337 29.700 0.001 0.000 0.752 143 E HN 0.246 nan 8.360 nan 0.000 0.447 144 L N -0.287 120.984 121.223 0.080 0.000 1.971 144 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 144 L C 2.093 178.995 176.870 0.053 0.000 1.072 144 L CA 1.946 56.820 54.840 0.057 0.000 0.758 144 L CB -0.856 41.246 42.059 0.072 0.000 0.889 144 L HN 0.310 nan 8.230 nan 0.000 0.433 145 Y N -0.295 120.011 120.300 0.010 0.000 2.114 145 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 145 Y C 2.452 178.319 175.900 -0.055 0.000 1.165 145 Y CA 1.766 59.862 58.100 -0.008 0.000 1.148 145 Y CB -0.967 37.501 38.460 0.013 0.000 0.972 145 Y HN 0.336 nan 8.280 nan 0.000 0.504 146 G N -1.277 107.576 108.800 0.088 0.000 2.462 146 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.220 146 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.220 146 G C 1.637 176.532 174.900 -0.010 0.000 1.121 146 G CA 1.722 46.825 45.100 0.005 0.000 0.758 146 G HN 0.490 nan 8.290 nan 0.000 0.559 147 T N -1.660 112.887 114.554 -0.012 0.000 3.010 147 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 147 T C 2.150 176.824 174.700 -0.044 0.000 1.047 147 T CA 0.868 62.952 62.100 -0.027 0.000 1.140 147 T CB 0.018 68.872 68.868 -0.025 0.000 0.885 147 T HN 0.256 nan 8.240 nan 0.000 0.464 148 K N 0.496 120.855 120.400 -0.069 0.000 2.005 148 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 148 K C 2.190 178.736 176.600 -0.090 0.000 1.044 148 K CA 0.692 56.921 56.287 -0.097 0.000 0.942 148 K CB -0.454 31.952 32.500 -0.156 0.000 0.727 148 K HN 0.067 nan 8.250 nan 0.000 0.439 149 L N 1.867 123.032 121.223 -0.095 0.000 1.997 149 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 149 L C -1.018 175.838 176.870 -0.023 0.000 1.074 149 L CA 2.107 56.913 54.840 -0.055 0.000 0.763 149 L CB -1.328 40.730 42.059 -0.003 0.000 0.890 149 L HN 0.148 nan 8.230 nan 0.000 0.434 150 P HA -0.246 nan 4.420 nan 0.000 0.209 150 P C 0.401 177.695 177.300 -0.010 0.000 1.080 150 P CA 1.621 64.716 63.100 -0.010 0.000 0.971 150 P CB -0.122 31.568 31.700 -0.017 0.000 0.768 151 L N 0.024 121.236 121.223 -0.018 0.000 2.270 151 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 151 L C 1.224 178.077 176.870 -0.028 0.000 1.059 151 L CA -0.104 54.726 54.840 -0.017 0.000 0.839 151 L CB 0.939 42.987 42.059 -0.018 0.000 1.221 151 L HN 0.075 nan 8.230 nan 0.000 0.431 152 L N 2.160 123.367 121.223 -0.027 0.000 3.003 152 L HA 0.131 4.471 4.340 -0.000 0.000 0.335 152 L C -0.171 176.674 176.870 -0.041 0.000 1.038 152 L CA 0.405 55.218 54.840 -0.044 0.000 1.555 152 L CB 0.194 42.212 42.059 -0.068 0.000 2.586 152 L HN 0.344 nan 8.230 nan 0.000 0.563 153 K N 2.045 122.433 120.400 -0.021 0.000 4.007 153 K HA -0.155 4.165 4.320 -0.000 0.000 0.279 153 K C -0.436 176.143 176.600 -0.036 0.000 0.919 153 K CA 0.923 57.209 56.287 -0.003 0.000 0.800 153 K CB -2.606 29.899 32.500 0.008 0.000 1.572 153 K HN 0.439 nan 8.250 nan 0.000 0.443 154 L N 1.875 123.042 121.223 -0.093 0.000 2.331 154 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 154 L C 0.798 177.542 176.870 -0.209 0.000 1.106 154 L CA -0.355 54.293 54.840 -0.320 0.000 0.824 154 L CB -0.028 41.698 42.059 -0.554 0.000 1.142 154 L HN 0.417 nan 8.230 nan 0.000 0.443 155 F N 0.916 120.923 119.950 0.095 0.000 2.893 155 F HA -0.201 4.326 4.527 -0.000 0.000 0.287 155 F C -0.000 175.788 175.800 -0.018 0.000 0.766 155 F CA -0.049 57.966 58.000 0.025 0.000 1.362 155 F CB -2.221 36.818 39.000 0.064 0.000 1.518 155 F HN 0.153 nan 8.300 nan 0.000 0.417 159 D N 0.442 120.883 120.400 0.067 0.000 2.123 159 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 159 D C 1.660 178.015 176.300 0.091 0.000 0.992 159 D CA 1.893 55.934 54.000 0.069 0.000 0.833 159 D CB 0.027 40.856 40.800 0.050 0.000 0.954 159 D HN 0.817 nan 8.370 nan 0.000 0.455 160 E N 0.723 120.976 120.200 0.088 0.000 2.058 160 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 160 E C 0.569 177.257 176.600 0.147 0.000 0.997 160 E CA 0.803 57.263 56.400 0.099 0.000 0.801 160 E CB 0.208 29.954 29.700 0.076 0.000 0.746 160 E HN 0.348 nan 8.360 nan 0.000 0.450 164 F N 2.509 122.431 119.950 -0.046 0.000 2.027 164 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 164 F C 2.191 177.856 175.800 -0.225 0.000 1.129 164 F CA 1.966 59.851 58.000 -0.192 0.000 1.195 164 F CB -0.716 38.080 39.000 -0.339 0.000 0.960 164 F HN 0.099 nan 8.300 nan 0.000 0.485 165 Y N 0.438 120.651 120.300 -0.145 0.000 2.193 165 Y HA -0.204 4.346 4.550 -0.000 0.000 0.285 165 Y C 2.626 178.373 175.900 -0.256 0.000 1.166 165 Y CA 1.411 59.367 58.100 -0.241 0.000 1.181 165 Y CB -1.375 37.123 38.460 0.063 0.000 0.976 165 Y HN 0.237 nan 8.280 nan 0.000 0.520 166 A N -0.015 122.802 122.820 -0.005 0.000 1.972 166 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 166 A C 1.929 179.442 177.584 -0.119 0.000 1.169 166 A CA 2.107 54.125 52.037 -0.031 0.000 0.635 166 A CB -0.659 18.342 19.000 0.002 0.000 0.810 166 A HN 0.486 nan 8.150 nan 0.000 0.446 167 N N -0.655 117.914 118.700 -0.219 0.000 2.415 167 N HA 0.165 4.904 4.740 -0.000 0.000 0.176 167 N C 0.186 175.489 175.510 -0.345 0.000 1.042 167 N CA -0.090 52.813 53.050 -0.244 0.000 0.902 167 N CB -0.350 38.005 38.487 -0.221 0.000 0.986 167 N HN 0.434 nan 8.380 nan 0.000 0.447 168 L N 0.992 121.873 121.223 -0.569 0.000 2.667 168 L HA -0.179 4.161 4.340 -0.000 0.000 0.296 168 L C 1.285 177.940 176.870 -0.358 0.000 1.252 168 L CA 0.593 55.048 54.840 -0.642 0.000 0.891 168 L CB 0.421 41.918 42.059 -0.938 0.000 1.141 168 L HN 0.187 nan 8.230 nan 0.000 0.501 169 K N 0.640 120.899 120.400 -0.236 0.000 2.485 169 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 169 K C 0.432 177.089 176.600 0.096 0.000 1.352 169 K CA 0.721 56.979 56.287 -0.048 0.000 0.953 169 K CB 0.897 33.373 32.500 -0.039 0.000 1.387 169 K HN 0.792 nan 8.250 nan 0.000 0.512 170 T N -1.588 113.025 114.554 0.098 0.000 2.901 170 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 170 T C 1.420 176.336 174.700 0.359 0.000 1.084 170 T CA -0.807 61.425 62.100 0.220 0.000 1.008 170 T CB 1.370 70.315 68.868 0.127 0.000 1.170 170 T HN 0.011 nan 8.240 nan 0.000 0.509 171 I N -0.744 120.050 120.570 0.374 0.000 2.830 171 I HA 0.020 4.189 4.170 -0.000 0.000 0.263 171 I C 2.025 178.318 176.117 0.293 0.000 1.230 171 I CA 0.612 62.159 61.300 0.412 0.000 1.480 171 I CB -0.638 37.497 38.000 0.225 0.000 1.095 171 I HN 0.466 nan 8.210 nan 0.000 0.455 172 E N 1.632 121.948 120.200 0.194 0.000 2.017 172 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 172 E C 2.110 178.795 176.600 0.142 0.000 0.997 172 E CA 1.748 58.228 56.400 0.133 0.000 0.804 172 E CB -0.595 29.160 29.700 0.092 0.000 0.757 172 E HN 0.605 nan 8.360 nan 0.000 0.448 173 Q N 0.538 120.422 119.800 0.140 0.000 2.030 173 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 173 Q C 2.157 178.290 176.000 0.222 0.000 0.986 173 Q CA 1.648 57.535 55.803 0.140 0.000 0.843 173 Q CB -0.918 27.862 28.738 0.070 0.000 0.904 173 Q HN 0.335 nan 8.270 nan 0.000 0.420 174 Y N 1.030 121.400 120.300 0.117 0.000 2.081 174 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 174 Y C 1.847 177.878 175.900 0.218 0.000 1.163 174 Y CA 2.291 60.508 58.100 0.195 0.000 1.135 174 Y CB -0.575 38.021 38.460 0.226 0.000 0.970 174 Y HN 0.301 nan 8.280 nan 0.000 0.498 175 N N 0.400 119.188 118.700 0.146 0.000 2.205 175 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 175 N C 1.173 176.643 175.510 -0.067 0.000 1.015 175 N CA 1.642 54.684 53.050 -0.014 0.000 0.862 175 N CB -0.338 38.180 38.487 0.051 0.000 0.986 175 N HN 0.528 nan 8.380 nan 0.000 0.429 176 D N -0.836 119.569 120.400 0.009 0.000 2.240 176 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 176 D C 1.755 178.040 176.300 -0.024 0.000 0.963 176 D CA 0.252 54.246 54.000 -0.009 0.000 0.863 176 D CB -0.465 40.354 40.800 0.031 0.000 0.973 176 D HN 0.274 nan 8.370 nan 0.000 0.501 177 Y N 1.629 121.865 120.300 -0.107 0.000 2.165 177 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 177 Y C 2.163 177.919 175.900 -0.240 0.000 1.155 177 Y CA 1.274 59.282 58.100 -0.153 0.000 1.164 177 Y CB -0.140 38.273 38.460 -0.077 0.000 0.978 177 Y HN -0.132 nan 8.280 nan 0.000 0.513 178 V N 0.234 119.999 119.914 -0.249 0.000 2.725 178 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 178 V C 2.438 178.368 176.094 -0.274 0.000 1.058 178 V CA 1.678 63.787 62.300 -0.318 0.000 1.080 178 V CB -0.450 31.110 31.823 -0.439 0.000 0.713 178 V HN 0.422 nan 8.190 nan 0.000 0.465 179 R N 0.207 120.565 120.500 -0.236 0.000 2.127 179 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 179 R C 1.885 178.092 176.300 -0.154 0.000 1.134 179 R CA 2.134 58.127 56.100 -0.178 0.000 0.975 179 R CB -0.440 29.783 30.300 -0.128 0.000 0.865 179 R HN 0.720 nan 8.270 nan 0.000 0.447 180 D N -0.120 120.172 120.400 -0.180 0.000 2.378 180 D HA -0.030 4.610 4.640 -0.000 0.000 0.227 180 D C 0.257 176.437 176.300 -0.200 0.000 1.012 180 D CA 0.203 54.094 54.000 -0.181 0.000 0.905 180 D CB 0.084 40.754 40.800 -0.216 0.000 0.895 180 D HN 0.179 nan 8.370 nan 0.000 0.532 181 L N 0.000 121.100 121.223 -0.204 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 181 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 181 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502