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 1nfi_1_F DATA FIRST_RESID 70 DATA SEQUENCE LTEDGDSFLH LAIIHEEKAL TMEVIRQVKG DLAFLNFQNN LQQTPLHLAV DATA SEQUENCE ITNQPEIAEA LLGAGCDPEL RDFRGNTPLH LACEQGCLAS VGVLTQSCTT DATA SEQUENCE PHLHSILKAT NYNGHTCLHL ASIHGYLGIV ELLVSLGADV NAQEPCNGRT DATA SEQUENCE ALHLAVDLQN PDLVSLLLKC GADVNRVTYQ GYSPYQLTWG RPSTRIQQQL DATA SEQUENCE GQLTLENLQM LPE 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 70 L HA 0.000 nan 4.340 nan 0.000 0.249 70 L C 0.000 176.903 176.870 0.055 0.000 1.165 70 L CA 0.000 54.843 54.840 0.005 0.000 0.813 70 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 71 T N 0.542 115.142 114.554 0.076 0.000 3.092 71 T HA 0.007 4.357 4.350 0.000 0.000 0.374 71 T C 1.242 175.976 174.700 0.058 0.000 1.190 71 T CA 0.527 62.670 62.100 0.072 0.000 1.021 71 T CB 0.514 69.437 68.868 0.091 0.000 1.556 71 T HN 0.420 nan 8.240 nan 0.000 0.540 72 E N 0.929 121.158 120.200 0.049 0.000 2.014 72 E HA -0.114 4.236 4.350 0.000 0.000 0.190 72 E C 0.866 177.480 176.600 0.024 0.000 0.980 72 E CA 1.000 57.421 56.400 0.034 0.000 0.807 72 E CB -0.269 29.449 29.700 0.029 0.000 0.770 72 E HN 0.389 nan 8.360 nan 0.000 0.451 73 D N 0.695 121.107 120.400 0.019 0.000 2.368 73 D HA 0.028 4.668 4.640 0.000 0.000 0.250 73 D C 0.830 177.123 176.300 -0.012 0.000 1.142 73 D CA 1.062 55.060 54.000 -0.003 0.000 0.925 73 D CB 0.387 41.184 40.800 -0.006 0.000 0.896 73 D HN 0.580 nan 8.370 nan 0.000 0.525 74 G N 1.412 110.220 108.800 0.014 0.000 2.179 74 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 74 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 74 G C -0.143 174.769 174.900 0.020 0.000 0.977 74 G CA -0.102 45.013 45.100 0.024 0.000 0.641 74 G HN 0.318 nan 8.290 nan 0.000 0.533 75 D N 1.005 121.395 120.400 -0.017 0.000 2.345 75 D HA 0.530 5.170 4.640 0.000 0.000 0.247 75 D C 1.018 177.282 176.300 -0.060 0.000 1.108 75 D CA 0.633 54.554 54.000 -0.131 0.000 0.894 75 D CB 1.313 42.137 40.800 0.039 0.000 1.203 75 D HN 0.484 nan 8.370 nan 0.000 0.430 76 S N 1.217 116.779 115.700 -0.231 0.000 2.694 76 S HA 0.244 4.714 4.470 0.000 0.000 0.278 76 S C 0.794 175.544 174.600 0.251 0.000 1.152 76 S CA -0.693 57.535 58.200 0.046 0.000 1.010 76 S CB 0.405 63.538 63.200 -0.111 0.000 1.104 76 S HN 0.437 nan 8.310 nan 0.000 0.547 77 F N 0.193 120.306 119.950 0.271 0.000 2.234 77 F HA 0.138 4.665 4.527 0.000 0.000 0.299 77 F C 1.790 177.749 175.800 0.265 0.000 1.087 77 F CA 0.933 59.076 58.000 0.238 0.000 1.340 77 F CB -0.398 38.726 39.000 0.206 0.000 1.031 77 F HN 0.571 nan 8.300 nan 0.000 0.500 78 L N -0.585 120.799 121.223 0.267 0.000 2.027 78 L HA -0.257 4.083 4.340 0.000 0.000 0.206 78 L C 2.510 179.399 176.870 0.032 0.000 1.074 78 L CA 1.534 56.441 54.840 0.110 0.000 0.745 78 L CB -0.669 41.475 42.059 0.142 0.000 0.898 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 H N -0.277 118.766 119.070 -0.045 0.000 2.319 79 H HA -0.221 4.335 4.556 0.000 0.000 0.297 79 H C 2.165 177.471 175.328 -0.037 0.000 1.097 79 H CA 1.916 57.949 56.048 -0.025 0.000 1.285 79 H CB -0.440 29.335 29.762 0.022 0.000 1.368 79 H HN 0.255 nan 8.280 nan 0.000 0.495 80 L N -0.460 120.820 121.223 0.095 0.000 2.056 80 L HA -0.124 4.216 4.340 0.000 0.000 0.207 80 L C 2.745 179.606 176.870 -0.014 0.000 1.078 80 L CA 0.856 55.755 54.840 0.098 0.000 0.749 80 L CB -0.640 41.462 42.059 0.072 0.000 0.901 80 L HN 0.311 nan 8.230 nan 0.000 0.433 81 A N 0.376 123.020 122.820 -0.292 0.000 1.958 81 A HA -0.218 4.102 4.320 0.000 0.000 0.221 81 A C 2.172 179.696 177.584 -0.100 0.000 1.178 81 A CA 1.977 53.832 52.037 -0.303 0.000 0.642 81 A CB -0.617 18.164 19.000 -0.365 0.000 0.816 81 A HN 0.457 nan 8.150 nan 0.000 0.453 82 I N -1.390 119.138 120.570 -0.071 0.000 2.810 82 I HA -0.020 4.150 4.170 0.000 0.000 0.262 82 I C 2.128 178.218 176.117 -0.044 0.000 1.131 82 I CA 0.352 61.621 61.300 -0.052 0.000 1.453 82 I CB -0.246 37.710 38.000 -0.074 0.000 1.161 82 I HN 0.205 nan 8.210 nan 0.000 0.444 83 I N 1.000 121.539 120.570 -0.051 0.000 2.194 83 I HA -0.331 3.840 4.170 0.000 0.000 0.246 83 I C 1.819 177.806 176.117 -0.216 0.000 1.093 83 I CA 1.880 63.098 61.300 -0.135 0.000 1.355 83 I CB -0.530 37.361 38.000 -0.182 0.000 1.046 83 I HN 0.340 nan 8.210 nan 0.000 0.413 84 H N 0.436 119.486 119.070 -0.033 0.000 2.524 84 H HA 0.109 4.665 4.556 0.000 0.000 0.280 84 H C 0.065 175.379 175.328 -0.023 0.000 1.018 84 H CA -0.035 56.000 56.048 -0.022 0.000 1.165 84 H CB -0.105 29.646 29.762 -0.017 0.000 1.411 84 H HN 0.205 nan 8.280 nan 0.000 0.569 85 E N 0.696 120.919 120.200 0.039 0.000 2.476 85 E HA -0.194 4.156 4.350 0.000 0.000 0.251 85 E C -0.706 175.910 176.600 0.026 0.000 1.130 85 E CA 0.111 56.521 56.400 0.017 0.000 0.736 85 E CB -0.833 28.872 29.700 0.008 0.000 1.298 85 E HN 0.501 nan 8.360 nan 0.000 0.400 86 E N 0.759 120.977 120.200 0.029 0.000 1.979 86 E HA 0.057 4.407 4.350 0.000 0.000 0.285 86 E C 0.821 177.426 176.600 0.008 0.000 1.188 86 E CA 0.037 56.449 56.400 0.020 0.000 1.214 86 E CB 0.339 30.047 29.700 0.013 0.000 1.210 86 E HN 0.304 nan 8.360 nan 0.000 0.477 87 K N 0.874 121.279 120.400 0.008 0.000 2.034 87 K HA -0.272 4.048 4.320 0.000 0.000 0.214 87 K C 1.953 178.561 176.600 0.013 0.000 1.051 87 K CA 1.801 58.091 56.287 0.005 0.000 0.931 87 K CB -0.189 32.314 32.500 0.004 0.000 0.715 87 K HN 0.281 nan 8.250 nan 0.000 0.446 88 A N 1.968 124.799 122.820 0.019 0.000 1.852 88 A HA -0.254 4.067 4.320 0.000 0.000 0.217 88 A C 2.201 179.808 177.584 0.038 0.000 1.215 88 A CA 2.032 54.085 52.037 0.027 0.000 0.641 88 A CB -1.024 17.993 19.000 0.028 0.000 0.838 88 A HN 0.325 nan 8.150 nan 0.000 0.450 89 L N -0.184 121.067 121.223 0.046 0.000 1.997 89 L HA -0.204 4.136 4.340 0.000 0.000 0.216 89 L C 2.433 179.342 176.870 0.065 0.000 1.074 89 L CA 3.177 58.061 54.840 0.074 0.000 0.763 89 L CB -1.420 40.685 42.059 0.076 0.000 0.890 89 L HN 0.475 nan 8.230 nan 0.000 0.434 90 T N -0.175 114.393 114.554 0.022 0.000 2.622 90 T HA -0.221 4.129 4.350 0.000 0.000 0.266 90 T C 1.975 176.698 174.700 0.039 0.000 1.047 90 T CA 1.904 64.014 62.100 0.016 0.000 1.159 90 T CB -0.315 68.546 68.868 -0.011 0.000 0.863 90 T HN 0.263 nan 8.240 nan 0.000 0.422 91 M N 0.890 120.508 119.600 0.030 0.000 2.116 91 M HA -0.166 4.315 4.480 0.000 0.000 0.255 91 M C 2.311 178.638 176.300 0.044 0.000 1.075 91 M CA 1.666 56.985 55.300 0.031 0.000 1.087 91 M CB -1.046 31.568 32.600 0.024 0.000 1.340 91 M HN 0.256 nan 8.290 nan 0.000 0.402 92 E N 0.091 120.323 120.200 0.055 0.000 2.033 92 E HA -0.060 4.290 4.350 0.000 0.000 0.189 92 E C 1.961 178.613 176.600 0.086 0.000 0.979 92 E CA 1.098 57.536 56.400 0.064 0.000 0.802 92 E CB -0.355 29.385 29.700 0.066 0.000 0.763 92 E HN 0.227 nan 8.360 nan 0.000 0.449 93 V N 1.410 121.397 119.914 0.121 0.000 2.278 93 V HA -0.291 3.829 4.120 0.000 0.000 0.251 93 V C 2.380 178.559 176.094 0.142 0.000 1.062 93 V CA 2.127 64.527 62.300 0.167 0.000 1.038 93 V CB -0.614 31.354 31.823 0.242 0.000 0.646 93 V HN 0.348 nan 8.190 nan 0.000 0.447 94 I N -0.883 119.756 120.570 0.116 0.000 3.334 94 I HA -0.097 4.073 4.170 0.000 0.000 0.282 94 I C 2.485 178.648 176.117 0.077 0.000 1.313 94 I CA 0.978 62.339 61.300 0.103 0.000 1.396 94 I CB -0.329 37.715 38.000 0.074 0.000 1.054 94 I HN 0.226 nan 8.210 nan 0.000 0.495 95 R N 0.340 120.881 120.500 0.068 0.000 2.164 95 R HA -0.025 4.315 4.340 0.000 0.000 0.198 95 R C 2.263 178.591 176.300 0.047 0.000 1.028 95 R CA 0.370 56.500 56.100 0.051 0.000 1.083 95 R CB 0.122 30.447 30.300 0.042 0.000 1.026 95 R HN 0.047 nan 8.270 nan 0.000 0.514 96 Q N 0.339 120.170 119.800 0.051 0.000 2.079 96 Q HA 0.021 4.362 4.340 0.000 0.000 0.200 96 Q C -0.244 175.776 176.000 0.033 0.000 0.974 96 Q CA 1.079 56.904 55.803 0.037 0.000 0.840 96 Q CB 0.344 29.104 28.738 0.037 0.000 0.898 96 Q HN 0.099 nan 8.270 nan 0.000 0.430 97 V N 2.508 122.453 119.914 0.052 0.000 2.353 97 V HA 0.216 4.336 4.120 0.000 0.000 0.264 97 V C -0.078 176.056 176.094 0.067 0.000 1.049 97 V CA -0.240 62.089 62.300 0.049 0.000 0.896 97 V CB 0.911 32.777 31.823 0.072 0.000 1.025 97 V HN 0.161 nan 8.190 nan 0.000 0.475 98 K N 2.869 123.299 120.400 0.049 0.000 2.123 98 K HA 0.518 4.839 4.320 0.000 0.000 0.248 98 K C 1.113 177.748 176.600 0.059 0.000 0.969 98 K CA -0.288 56.030 56.287 0.052 0.000 0.882 98 K CB 1.258 33.780 32.500 0.036 0.000 1.080 98 K HN 0.845 nan 8.250 nan 0.000 0.441 99 G N 2.171 111.006 108.800 0.058 0.000 2.270 99 G HA2 -0.264 3.696 3.960 0.000 0.000 0.270 99 G HA3 -0.264 3.696 3.960 0.000 0.000 0.270 99 G C -0.488 174.454 174.900 0.070 0.000 0.795 99 G CA 0.813 45.949 45.100 0.060 0.000 1.025 99 G HN 0.641 nan 8.290 nan 0.000 0.457 100 D N 0.247 120.705 120.400 0.096 0.000 2.464 100 D HA 0.371 5.011 4.640 0.000 0.000 0.243 100 D C 1.628 178.016 176.300 0.148 0.000 1.104 100 D CA -0.953 53.115 54.000 0.113 0.000 0.883 100 D CB 0.365 41.234 40.800 0.116 0.000 1.050 100 D HN -0.096 nan 8.370 nan 0.000 0.524 101 L N 2.894 124.187 121.223 0.116 0.000 1.989 101 L HA -0.151 4.189 4.340 0.000 0.000 0.211 101 L C 2.438 179.401 176.870 0.155 0.000 1.071 101 L CA 1.886 56.795 54.840 0.116 0.000 0.749 101 L CB -1.815 40.295 42.059 0.085 0.000 0.890 101 L HN 0.570 nan 8.230 nan 0.000 0.431 102 A N -0.839 122.076 122.820 0.159 0.000 1.985 102 A HA -0.315 4.005 4.320 0.000 0.000 0.223 102 A C 2.203 179.958 177.584 0.285 0.000 1.189 102 A CA 2.487 54.641 52.037 0.195 0.000 0.658 102 A CB -0.834 18.263 19.000 0.161 0.000 0.820 102 A HN 0.427 nan 8.150 nan 0.000 0.464 103 F N -1.179 118.839 119.950 0.114 0.000 2.559 103 F HA 0.296 4.823 4.527 0.000 0.000 0.286 103 F C 1.721 177.640 175.800 0.198 0.000 1.108 103 F CA 0.304 58.382 58.000 0.131 0.000 1.436 103 F CB 0.084 39.121 39.000 0.061 0.000 1.130 103 F HN 0.073 nan 8.300 nan 0.000 0.584 104 L N 0.068 121.398 121.223 0.178 0.000 2.376 104 L HA -0.080 4.260 4.340 0.000 0.000 0.219 104 L C 0.760 177.667 176.870 0.061 0.000 1.133 104 L CA 0.696 55.592 54.840 0.093 0.000 0.816 104 L CB -0.391 41.732 42.059 0.107 0.000 0.933 104 L HN 0.096 nan 8.230 nan 0.000 0.449 105 N N -0.584 118.174 118.700 0.097 0.000 2.234 105 N HA 0.059 4.799 4.740 0.000 0.000 0.227 105 N C -0.170 175.403 175.510 0.105 0.000 1.151 105 N CA -0.155 52.944 53.050 0.082 0.000 0.865 105 N CB 0.446 38.977 38.487 0.074 0.000 1.066 105 N HN 0.035 nan 8.380 nan 0.000 0.515 106 F N 2.638 122.575 119.950 -0.022 0.000 2.543 106 F HA 0.091 4.619 4.527 0.000 0.000 0.375 106 F C 0.568 176.424 175.800 0.093 0.000 1.075 106 F CA -0.153 57.837 58.000 -0.017 0.000 1.225 106 F CB 0.434 39.322 39.000 -0.186 0.000 1.099 106 F HN -0.057 nan 8.300 nan 0.000 0.561 107 Q N 4.659 124.033 119.800 -0.710 0.000 2.245 107 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 107 Q C -0.294 175.275 176.000 -0.718 0.000 0.942 107 Q CA -1.021 54.501 55.803 -0.468 0.000 0.896 107 Q CB 1.500 30.061 28.738 -0.296 0.000 1.272 107 Q HN 0.778 nan 8.270 nan 0.000 0.442 108 N N 0.054 118.560 118.700 -0.324 0.000 2.514 108 N HA 0.065 4.805 4.740 0.000 0.000 0.299 108 N C 0.062 175.457 175.510 -0.192 0.000 1.292 108 N CA -0.511 52.371 53.050 -0.280 0.000 0.963 108 N CB 0.202 38.630 38.487 -0.100 0.000 1.124 108 N HN 0.465 nan 8.380 nan 0.000 0.580 109 N N -1.248 117.373 118.700 -0.131 0.000 2.443 109 N HA -0.006 4.734 4.740 0.000 0.000 0.184 109 N C 0.554 175.981 175.510 -0.138 0.000 1.037 109 N CA 0.445 53.427 53.050 -0.113 0.000 0.896 109 N CB -0.108 38.325 38.487 -0.091 0.000 0.959 109 N HN 0.345 nan 8.380 nan 0.000 0.442 110 L N 0.268 121.400 121.223 -0.152 0.000 2.700 110 L HA 0.135 4.475 4.340 0.000 0.000 0.234 110 L C 0.357 177.230 176.870 0.005 0.000 1.156 110 L CA -0.033 54.681 54.840 -0.210 0.000 0.946 110 L CB 0.326 42.224 42.059 -0.268 0.000 1.216 110 L HN 0.031 nan 8.230 nan 0.000 0.493 111 Q N 0.724 120.485 119.800 -0.066 0.000 2.481 111 Q HA -0.234 4.106 4.340 0.000 0.000 0.258 111 Q C -0.117 175.746 176.000 -0.229 0.000 0.961 111 Q CA 0.947 56.688 55.803 -0.102 0.000 1.121 111 Q CB -1.250 27.479 28.738 -0.015 0.000 1.503 111 Q HN 0.548 nan 8.270 nan 0.000 0.544 112 Q N 0.103 119.771 119.800 -0.220 0.000 2.259 112 Q HA 0.520 4.860 4.340 0.000 0.000 0.246 112 Q C 0.476 176.361 176.000 -0.190 0.000 0.920 112 Q CA 0.361 55.938 55.803 -0.376 0.000 0.895 112 Q CB 1.250 29.899 28.738 -0.148 0.000 1.220 112 Q HN 0.413 nan 8.270 nan 0.000 0.439 113 T N -2.125 112.371 114.554 -0.097 0.000 2.948 113 T HA 0.328 4.678 4.350 0.000 0.000 0.285 113 T C -2.157 172.449 174.700 -0.156 0.000 1.019 113 T CA -2.256 59.852 62.100 0.013 0.000 1.013 113 T CB 1.285 70.254 68.868 0.167 0.000 1.117 113 T HN 0.176 nan 8.240 nan 0.000 0.533 114 P HA -0.041 nan 4.420 nan 0.000 0.216 114 P C 1.743 178.951 177.300 -0.154 0.000 1.150 114 P CA 0.602 63.485 63.100 -0.360 0.000 0.843 114 P CB 0.036 31.581 31.700 -0.258 0.000 0.787 115 L N -1.630 119.545 121.223 -0.080 0.000 1.994 115 L HA -0.257 4.083 4.340 0.000 0.000 0.208 115 L C 2.336 179.158 176.870 -0.081 0.000 1.071 115 L CA 1.947 56.736 54.840 -0.085 0.000 0.745 115 L CB -0.741 41.249 42.059 -0.115 0.000 0.892 115 L HN 0.096 nan 8.230 nan 0.000 0.431 116 H N -0.378 118.634 119.070 -0.096 0.000 2.289 116 H HA -0.244 4.312 4.556 0.000 0.000 0.296 116 H C 2.208 177.490 175.328 -0.077 0.000 1.091 116 H CA 2.141 58.145 56.048 -0.074 0.000 1.274 116 H CB -0.362 29.362 29.762 -0.063 0.000 1.364 116 H HN 0.244 nan 8.280 nan 0.000 0.490 117 L N -0.240 121.000 121.223 0.029 0.000 2.042 117 L HA -0.212 4.128 4.340 0.000 0.000 0.210 117 L C 2.788 179.631 176.870 -0.044 0.000 1.076 117 L CA 0.868 55.689 54.840 -0.031 0.000 0.749 117 L CB -0.693 41.307 42.059 -0.099 0.000 0.893 117 L HN 0.373 nan 8.230 nan 0.000 0.432 118 A N -0.013 122.771 122.820 -0.059 0.000 1.873 118 A HA -0.242 4.078 4.320 0.000 0.000 0.218 118 A C 2.427 179.983 177.584 -0.047 0.000 1.193 118 A CA 2.304 54.307 52.037 -0.056 0.000 0.629 118 A CB -1.098 17.866 19.000 -0.060 0.000 0.826 118 A HN 0.269 nan 8.150 nan 0.000 0.447 119 V N -0.171 119.714 119.914 -0.049 0.000 2.548 119 V HA -0.145 3.975 4.120 0.000 0.000 0.249 119 V C 2.118 178.191 176.094 -0.036 0.000 1.055 119 V CA 1.950 64.221 62.300 -0.048 0.000 1.065 119 V CB -0.459 31.327 31.823 -0.061 0.000 0.681 119 V HN 0.532 nan 8.190 nan 0.000 0.462 120 I N 1.507 122.066 120.570 -0.019 0.000 2.315 120 I HA -0.136 4.034 4.170 0.000 0.000 0.248 120 I C 2.150 178.253 176.117 -0.023 0.000 1.117 120 I CA 1.936 63.230 61.300 -0.010 0.000 1.404 120 I CB -0.551 37.455 38.000 0.011 0.000 1.071 120 I HN 0.564 nan 8.210 nan 0.000 0.419 121 T N -2.445 112.091 114.554 -0.031 0.000 3.244 121 T HA 0.177 4.527 4.350 0.000 0.000 0.254 121 T C 0.347 175.025 174.700 -0.037 0.000 1.024 121 T CA -0.438 61.640 62.100 -0.035 0.000 0.920 121 T CB -0.816 68.027 68.868 -0.042 0.000 1.042 121 T HN 0.288 nan 8.240 nan 0.000 0.572 122 N N 2.304 120.981 118.700 -0.040 0.000 2.669 122 N HA -0.161 4.579 4.740 0.000 0.000 0.266 122 N C -0.748 174.739 175.510 -0.038 0.000 1.024 122 N CA 0.583 53.607 53.050 -0.043 0.000 0.766 122 N CB -1.005 37.455 38.487 -0.045 0.000 0.898 122 N HN 0.709 nan 8.380 nan 0.000 0.548 123 Q N -1.073 118.705 119.800 -0.038 0.000 3.064 123 Q HA 0.187 4.527 4.340 0.000 0.000 0.258 123 Q C -2.001 173.978 176.000 -0.034 0.000 0.972 123 Q CA -1.668 54.115 55.803 -0.033 0.000 0.761 123 Q CB 1.540 30.259 28.738 -0.031 0.000 1.281 123 Q HN 0.189 nan 8.270 nan 0.000 0.455 124 P HA -0.306 nan 4.420 nan 0.000 0.215 124 P C 1.460 178.744 177.300 -0.028 0.000 1.163 124 P CA 1.559 64.638 63.100 -0.034 0.000 0.894 124 P CB 0.279 31.959 31.700 -0.033 0.000 0.791 125 E N 0.446 120.633 120.200 -0.022 0.000 2.085 125 E HA -0.195 4.155 4.350 0.000 0.000 0.194 125 E C 1.994 178.585 176.600 -0.015 0.000 0.994 125 E CA 1.602 57.992 56.400 -0.016 0.000 0.801 125 E CB -1.520 28.173 29.700 -0.011 0.000 0.743 125 E HN 0.290 nan 8.360 nan 0.000 0.453 126 I N 1.455 122.014 120.570 -0.018 0.000 2.286 126 I HA -0.209 3.961 4.170 0.000 0.000 0.248 126 I C 2.722 178.824 176.117 -0.024 0.000 1.115 126 I CA 1.166 62.455 61.300 -0.019 0.000 1.392 126 I CB -0.419 37.566 38.000 -0.025 0.000 1.065 126 I HN 0.162 nan 8.210 nan 0.000 0.418 127 A N 0.404 123.205 122.820 -0.032 0.000 1.897 127 A HA -0.221 4.099 4.320 0.000 0.000 0.215 127 A C 2.314 179.881 177.584 -0.029 0.000 1.181 127 A CA 1.523 53.536 52.037 -0.039 0.000 0.620 127 A CB -0.568 18.403 19.000 -0.049 0.000 0.821 127 A HN 0.451 nan 8.150 nan 0.000 0.443 128 E N 0.013 120.199 120.200 -0.023 0.000 2.118 128 E HA -0.168 4.183 4.350 0.000 0.000 0.195 128 E C 2.050 178.646 176.600 -0.008 0.000 0.992 128 E CA 1.147 57.537 56.400 -0.016 0.000 0.804 128 E CB -0.231 29.461 29.700 -0.013 0.000 0.741 128 E HN 0.552 nan 8.360 nan 0.000 0.458 129 A N 1.020 123.837 122.820 -0.005 0.000 1.841 129 A HA -0.129 4.191 4.320 0.000 0.000 0.214 129 A C 2.211 179.799 177.584 0.008 0.000 1.195 129 A CA 1.167 53.206 52.037 0.005 0.000 0.611 129 A CB -0.849 18.156 19.000 0.008 0.000 0.835 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 L N -0.463 120.761 121.223 0.001 0.000 2.051 130 L HA -0.274 4.067 4.340 0.000 0.000 0.214 130 L C 2.637 179.508 176.870 0.003 0.000 1.076 130 L CA 1.419 56.260 54.840 0.003 0.000 0.758 130 L CB -0.649 41.400 42.059 -0.017 0.000 0.890 130 L HN 0.405 nan 8.230 nan 0.000 0.433 131 L N -0.840 120.379 121.223 -0.007 0.000 2.027 131 L HA -0.133 4.207 4.340 0.000 0.000 0.206 131 L C 2.716 179.591 176.870 0.007 0.000 1.074 131 L CA 1.397 56.234 54.840 -0.006 0.000 0.745 131 L CB -1.172 40.880 42.059 -0.012 0.000 0.898 131 L HN 0.331 nan 8.230 nan 0.000 0.433 132 G N -0.223 108.583 108.800 0.009 0.000 2.446 132 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 132 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 132 G C 1.618 176.532 174.900 0.023 0.000 1.168 132 G CA 0.770 45.880 45.100 0.015 0.000 0.771 132 G HN 0.479 nan 8.290 nan 0.000 0.551 133 A N -0.148 122.689 122.820 0.027 0.000 2.259 133 A HA 0.386 4.706 4.320 0.000 0.000 0.212 133 A C 2.033 179.640 177.584 0.039 0.000 1.178 133 A CA 1.519 53.578 52.037 0.038 0.000 0.734 133 A CB -0.709 18.320 19.000 0.049 0.000 0.774 133 A HN 1.806 nan 8.150 nan 0.000 0.481 134 G N -1.420 107.398 108.800 0.030 0.000 2.142 134 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 134 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 134 G C 0.556 175.471 174.900 0.025 0.000 1.015 134 G CA 0.451 45.568 45.100 0.029 0.000 0.716 134 G HN 1.589 nan 8.290 nan 0.000 0.508 135 C N -0.910 118.401 119.300 0.018 0.000 2.779 135 C HA 0.637 5.097 4.460 0.000 0.000 0.334 135 C C 0.725 175.709 174.990 -0.011 0.000 1.406 135 C CA -0.590 58.436 59.018 0.012 0.000 2.281 135 C CB 1.019 28.762 27.740 0.005 0.000 2.437 135 C HN 0.496 nan 8.230 nan 0.000 0.748 136 D N 1.000 121.389 120.400 -0.019 0.000 2.359 136 D HA 0.377 5.017 4.640 0.000 0.000 0.230 136 D C -1.666 174.588 176.300 -0.076 0.000 1.118 136 D CA -1.818 52.149 54.000 -0.055 0.000 0.844 136 D CB 1.330 42.107 40.800 -0.038 0.000 1.059 136 D HN 0.351 nan 8.370 nan 0.000 0.493 137 P HA 0.010 nan 4.420 nan 0.000 0.226 137 P C 0.414 177.652 177.300 -0.103 0.000 1.153 137 P CA 0.689 63.725 63.100 -0.106 0.000 0.777 137 P CB 0.415 32.063 31.700 -0.086 0.000 0.794 138 E N -0.922 119.214 120.200 -0.107 0.000 2.474 138 E HA 0.102 4.452 4.350 0.000 0.000 0.195 138 E C 0.233 176.818 176.600 -0.025 0.000 1.039 138 E CA -0.185 56.175 56.400 -0.066 0.000 0.881 138 E CB 0.020 29.669 29.700 -0.084 0.000 0.970 138 E HN 0.313 nan 8.360 nan 0.000 0.486 139 L N 2.240 123.464 121.223 0.002 0.000 2.410 139 L HA 0.132 4.472 4.340 0.000 0.000 0.273 139 L C 0.541 177.494 176.870 0.137 0.000 1.152 139 L CA 0.183 55.064 54.840 0.067 0.000 0.855 139 L CB 0.375 42.493 42.059 0.099 0.000 1.129 139 L HN -0.117 nan 8.230 nan 0.000 0.463 140 R N 1.534 122.069 120.500 0.058 0.000 2.368 140 R HA 0.253 4.593 4.340 0.000 0.000 0.302 140 R C -0.586 175.663 176.300 -0.086 0.000 1.002 140 R CA -0.931 55.165 56.100 -0.006 0.000 0.929 140 R CB 1.086 31.317 30.300 -0.115 0.000 1.073 140 R HN 0.617 nan 8.270 nan 0.000 0.464 141 D N 1.660 121.960 120.400 -0.166 0.000 2.414 141 D HA -0.086 4.554 4.640 0.000 0.000 0.259 141 D C 0.947 177.140 176.300 -0.178 0.000 1.269 141 D CA -0.562 53.281 54.000 -0.263 0.000 1.028 141 D CB 0.181 40.816 40.800 -0.275 0.000 1.093 141 D HN 0.509 nan 8.370 nan 0.000 0.545 142 F N -1.656 118.208 119.950 -0.143 0.000 2.449 142 F HA 0.032 4.559 4.527 0.000 0.000 0.299 142 F C 1.538 177.321 175.800 -0.029 0.000 1.092 142 F CA 0.611 58.588 58.000 -0.038 0.000 1.446 142 F CB -0.382 38.599 39.000 -0.032 0.000 1.084 142 F HN 0.100 nan 8.300 nan 0.000 0.567 143 R N 0.348 120.280 120.500 -0.946 0.000 2.393 143 R HA 0.291 4.631 4.340 0.000 0.000 0.244 143 R C 1.427 177.098 176.300 -1.049 0.000 0.920 143 R CA 0.374 55.960 56.100 -0.857 0.000 1.076 143 R CB 0.194 29.971 30.300 -0.870 0.000 1.119 143 R HN 0.516 nan 8.270 nan 0.000 0.524 144 G N 1.369 109.385 108.800 -1.307 0.000 2.148 144 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 144 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 144 G C -0.298 174.136 174.900 -0.778 0.000 0.981 144 G CA -0.226 43.954 45.100 -1.533 0.000 0.670 144 G HN 0.270 nan 8.290 nan 0.000 0.528 145 N N 1.209 119.568 118.700 -0.568 0.000 2.479 145 N HA 0.497 5.237 4.740 0.000 0.000 0.285 145 N C 0.700 176.084 175.510 -0.211 0.000 1.075 145 N CA 0.648 53.415 53.050 -0.473 0.000 0.967 145 N CB 1.388 39.738 38.487 -0.230 0.000 1.137 145 N HN 0.541 nan 8.380 nan 0.000 0.472 146 T N -1.385 113.022 114.554 -0.245 0.000 2.902 146 T HA 0.320 4.670 4.350 0.000 0.000 0.280 146 T C -1.817 172.827 174.700 -0.092 0.000 0.992 146 T CA -1.733 60.331 62.100 -0.060 0.000 1.015 146 T CB 1.790 70.701 68.868 0.071 0.000 1.044 146 T HN 0.099 nan 8.240 nan 0.000 0.520 147 P HA -0.109 nan 4.420 nan 0.000 0.216 147 P C 1.637 178.882 177.300 -0.092 0.000 1.150 147 P CA 0.425 63.349 63.100 -0.294 0.000 0.843 147 P CB -0.034 31.442 31.700 -0.372 0.000 0.787 148 L N -1.166 120.028 121.223 -0.047 0.000 2.012 148 L HA -0.209 4.131 4.340 0.000 0.000 0.210 148 L C 2.094 178.954 176.870 -0.017 0.000 1.073 148 L CA 2.079 56.896 54.840 -0.037 0.000 0.748 148 L CB -1.490 40.538 42.059 -0.051 0.000 0.891 148 L HN 0.027 nan 8.230 nan 0.000 0.431 149 H N -0.718 118.318 119.070 -0.056 0.000 2.289 149 H HA -0.196 4.360 4.556 0.000 0.000 0.296 149 H C 2.215 177.531 175.328 -0.020 0.000 1.091 149 H CA 2.442 58.473 56.048 -0.029 0.000 1.274 149 H CB -0.444 29.297 29.762 -0.035 0.000 1.364 149 H HN 0.297 nan 8.280 nan 0.000 0.490 150 L N -0.445 120.840 121.223 0.104 0.000 2.046 150 L HA -0.206 4.134 4.340 0.000 0.000 0.208 150 L C 2.767 179.641 176.870 0.007 0.000 1.077 150 L CA 0.983 55.850 54.840 0.045 0.000 0.747 150 L CB -0.680 41.397 42.059 0.031 0.000 0.896 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 A N -0.614 122.197 122.820 -0.016 0.000 1.908 151 A HA -0.243 4.077 4.320 0.000 0.000 0.218 151 A C 2.368 179.931 177.584 -0.036 0.000 1.181 151 A CA 2.074 54.085 52.037 -0.042 0.000 0.627 151 A CB -1.120 17.848 19.000 -0.053 0.000 0.818 151 A HN 0.574 nan 8.150 nan 0.000 0.445 152 C N -1.063 118.233 119.300 -0.007 0.000 2.450 152 C HA 0.019 4.479 4.460 0.000 0.000 0.279 152 C C 2.584 177.649 174.990 0.126 0.000 1.335 152 C CA 0.919 59.962 59.018 0.042 0.000 1.749 152 C CB -1.083 26.665 27.740 0.012 0.000 1.963 152 C HN 0.804 nan 8.230 nan 0.000 0.501 153 E N 0.745 120.988 120.200 0.072 0.000 2.152 153 E HA -0.206 4.144 4.350 0.000 0.000 0.192 153 E C 1.948 178.502 176.600 -0.078 0.000 0.983 153 E CA 1.027 57.443 56.400 0.027 0.000 0.818 153 E CB -0.064 29.667 29.700 0.053 0.000 0.758 153 E HN 0.673 nan 8.360 nan 0.000 0.467 154 Q N -1.065 118.713 119.800 -0.037 0.000 2.398 154 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 154 Q C 1.055 176.912 176.000 -0.239 0.000 0.932 154 Q CA 0.472 56.221 55.803 -0.092 0.000 0.916 154 Q CB 0.843 29.532 28.738 -0.081 0.000 1.024 154 Q HN 0.471 nan 8.270 nan 0.000 0.504 155 G N 0.922 109.501 108.800 -0.370 0.000 2.148 155 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 155 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 155 G C 0.091 174.688 174.900 -0.505 0.000 0.981 155 G CA 0.132 44.630 45.100 -1.003 0.000 0.670 155 G HN 0.440 nan 8.290 nan 0.000 0.528 156 C N 1.215 120.351 119.300 -0.273 0.000 2.520 156 C HA 0.532 4.992 4.460 0.000 0.000 0.369 156 C C 2.128 177.029 174.990 -0.148 0.000 1.244 156 C CA -0.015 58.893 59.018 -0.183 0.000 1.677 156 C CB -0.706 26.961 27.740 -0.122 0.000 2.324 156 C HN 0.545 nan 8.230 nan 0.000 0.557 157 L N 6.287 127.424 121.223 -0.143 0.000 2.217 157 L HA 0.118 4.458 4.340 0.000 0.000 0.211 157 L C 2.310 179.138 176.870 -0.071 0.000 1.107 157 L CA 2.260 57.039 54.840 -0.101 0.000 0.783 157 L CB -0.544 41.459 42.059 -0.094 0.000 0.919 157 L HN 0.811 nan 8.230 nan 0.000 0.442 158 A N -1.654 121.125 122.820 -0.069 0.000 1.854 158 A HA -0.138 4.182 4.320 0.000 0.000 0.214 158 A C 2.374 179.928 177.584 -0.051 0.000 1.192 158 A CA 1.662 53.667 52.037 -0.053 0.000 0.611 158 A CB -0.940 18.031 19.000 -0.049 0.000 0.832 158 A HN 0.412 nan 8.150 nan 0.000 0.442 159 S N -0.246 115.419 115.700 -0.059 0.000 2.374 159 S HA -0.184 4.286 4.470 0.000 0.000 0.227 159 S C 1.915 176.483 174.600 -0.054 0.000 1.037 159 S CA 1.597 59.763 58.200 -0.056 0.000 1.024 159 S CB -0.600 62.562 63.200 -0.063 0.000 0.861 159 S HN 0.337 nan 8.310 nan 0.000 0.456 160 V N 1.514 121.394 119.914 -0.057 0.000 2.287 160 V HA -0.207 3.913 4.120 0.000 0.000 0.248 160 V C 2.626 178.696 176.094 -0.040 0.000 1.053 160 V CA 2.049 64.319 62.300 -0.050 0.000 1.027 160 V CB -1.586 30.207 31.823 -0.050 0.000 0.646 160 V HN 0.597 nan 8.190 nan 0.000 0.447 161 G N -0.359 108.418 108.800 -0.038 0.000 2.459 161 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 161 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 161 G C 1.702 176.586 174.900 -0.026 0.000 1.183 161 G CA 1.280 46.363 45.100 -0.029 0.000 0.776 161 G HN 0.367 nan 8.290 nan 0.000 0.552 162 V N 1.045 120.941 119.914 -0.029 0.000 2.332 162 V HA -0.128 3.992 4.120 0.000 0.000 0.248 162 V C 2.816 178.895 176.094 -0.026 0.000 1.055 162 V CA 1.534 63.818 62.300 -0.026 0.000 1.038 162 V CB -0.384 31.421 31.823 -0.030 0.000 0.651 162 V HN 0.353 nan 8.190 nan 0.000 0.450 163 L N 0.366 121.568 121.223 -0.034 0.000 2.551 163 L HA -0.062 4.278 4.340 0.000 0.000 0.228 163 L C 2.182 179.038 176.870 -0.024 0.000 1.153 163 L CA 1.552 56.371 54.840 -0.036 0.000 0.851 163 L CB -0.650 41.380 42.059 -0.049 0.000 0.959 163 L HN 0.622 nan 8.230 nan 0.000 0.451 164 T N -6.412 108.131 114.554 -0.019 0.000 2.964 164 T HA 0.058 4.408 4.350 0.000 0.000 0.249 164 T C 1.617 176.315 174.700 -0.003 0.000 1.000 164 T CA -0.266 61.828 62.100 -0.010 0.000 0.992 164 T CB 0.264 69.123 68.868 -0.015 0.000 1.087 164 T HN 0.179 nan 8.240 nan 0.000 0.489 165 Q N 1.433 121.229 119.800 -0.007 0.000 2.062 165 Q HA 0.084 4.424 4.340 0.000 0.000 0.196 165 Q C 2.460 178.461 176.000 0.002 0.000 0.967 165 Q CA 1.402 57.203 55.803 -0.003 0.000 0.832 165 Q CB -0.112 28.622 28.738 -0.007 0.000 0.899 165 Q HN 0.458 nan 8.270 nan 0.000 0.442 166 S N 1.249 116.949 115.700 -0.000 0.000 2.436 166 S HA -0.173 4.297 4.470 0.000 0.000 0.215 166 S C 1.647 176.256 174.600 0.015 0.000 1.047 166 S CA 1.314 59.517 58.200 0.005 0.000 1.086 166 S CB -0.609 62.591 63.200 -0.000 0.000 1.072 166 S HN 0.705 nan 8.310 nan 0.000 0.411 167 C N 3.859 123.171 119.300 0.020 0.000 3.727 167 C HA 0.296 4.757 4.460 0.000 0.000 0.567 167 C C 1.489 176.508 174.990 0.049 0.000 1.054 167 C CA -0.661 58.383 59.018 0.043 0.000 1.087 167 C CB -2.545 25.226 27.740 0.052 0.000 1.365 167 C HN 0.453 nan 8.230 nan 0.000 0.635 168 T N 1.737 116.311 114.554 0.034 0.000 3.139 168 T HA -0.070 4.280 4.350 0.000 0.000 0.267 168 T C 1.218 175.936 174.700 0.030 0.000 1.164 168 T CA 1.392 63.508 62.100 0.027 0.000 1.075 168 T CB -0.640 68.237 68.868 0.015 0.000 0.904 168 T HN 0.984 nan 8.240 nan 0.000 0.540 169 T N 1.137 115.720 114.554 0.048 0.000 2.855 169 T HA 0.046 4.396 4.350 0.000 0.000 0.322 169 T C -1.417 173.291 174.700 0.013 0.000 1.088 169 T CA -1.246 60.872 62.100 0.030 0.000 1.104 169 T CB 0.546 69.469 68.868 0.091 0.000 0.996 169 T HN 0.016 nan 8.240 nan 0.000 0.549 170 P HA -0.072 nan 4.420 nan 0.000 0.242 170 P C 0.867 178.167 177.300 -0.001 0.000 1.198 170 P CA 0.595 63.672 63.100 -0.038 0.000 0.756 170 P CB -0.129 31.517 31.700 -0.090 0.000 0.911 171 H N -0.637 118.465 119.070 0.052 0.000 2.495 171 H HA -0.010 4.546 4.556 0.000 0.000 0.287 171 H C 1.884 177.239 175.328 0.045 0.000 1.033 171 H CA 0.517 56.593 56.048 0.047 0.000 1.307 171 H CB -0.464 29.316 29.762 0.030 0.000 1.401 171 H HN 0.117 nan 8.280 nan 0.000 0.555 172 L N 0.572 121.888 121.223 0.156 0.000 1.970 172 L HA -0.208 4.132 4.340 0.000 0.000 0.212 172 L C 2.524 179.447 176.870 0.089 0.000 1.071 172 L CA 2.070 56.967 54.840 0.095 0.000 0.751 172 L CB -0.946 41.156 42.059 0.071 0.000 0.889 172 L HN 0.231 nan 8.230 nan 0.000 0.432 173 H N -1.073 118.011 119.070 0.024 0.000 2.394 173 H HA -0.163 4.393 4.556 0.000 0.000 0.297 173 H C 2.144 177.488 175.328 0.028 0.000 1.113 173 H CA 2.095 58.151 56.048 0.014 0.000 1.277 173 H CB -0.122 29.642 29.762 0.004 0.000 1.370 173 H HN 0.466 nan 8.280 nan 0.000 0.506 174 S N -0.232 115.476 115.700 0.014 0.000 2.355 174 S HA -0.085 4.385 4.470 0.000 0.000 0.222 174 S C 2.366 176.952 174.600 -0.023 0.000 1.031 174 S CA 1.244 59.435 58.200 -0.014 0.000 0.993 174 S CB -0.201 63.071 63.200 0.120 0.000 0.859 174 S HN 0.399 nan 8.310 nan 0.000 0.453 175 I N 1.826 122.408 120.570 0.020 0.000 2.127 175 I HA -0.192 3.978 4.170 0.000 0.000 0.241 175 I C 2.071 178.164 176.117 -0.040 0.000 1.075 175 I CA 1.224 62.540 61.300 0.027 0.000 1.334 175 I CB -0.542 37.473 38.000 0.025 0.000 1.040 175 I HN 0.211 nan 8.210 nan 0.000 0.405 176 L N 0.364 121.536 121.223 -0.084 0.000 2.263 176 L HA -0.244 4.097 4.340 0.000 0.000 0.216 176 L C 2.420 179.199 176.870 -0.151 0.000 1.111 176 L CA 1.404 56.167 54.840 -0.128 0.000 0.773 176 L CB -0.568 41.434 42.059 -0.096 0.000 0.906 176 L HN 0.267 nan 8.230 nan 0.000 0.439 177 K N -0.089 120.211 120.400 -0.166 0.000 2.262 177 K HA 0.146 4.466 4.320 0.000 0.000 0.200 177 K C 0.886 177.452 176.600 -0.056 0.000 1.049 177 K CA 0.198 56.389 56.287 -0.160 0.000 0.979 177 K CB 0.281 32.623 32.500 -0.263 0.000 0.773 177 K HN 0.212 nan 8.250 nan 0.000 0.474 178 A N 1.466 124.291 122.820 0.008 0.000 2.388 178 A HA 0.204 4.524 4.320 0.000 0.000 0.257 178 A C 0.152 177.848 177.584 0.186 0.000 1.095 178 A CA -0.223 51.869 52.037 0.092 0.000 0.791 178 A CB 0.273 19.345 19.000 0.121 0.000 1.029 178 A HN 0.319 nan 8.150 nan 0.000 0.489 179 T N 0.199 114.842 114.554 0.148 0.000 2.940 179 T HA 0.594 4.944 4.350 0.000 0.000 0.288 179 T C 0.070 174.818 174.700 0.079 0.000 1.033 179 T CA -0.737 61.474 62.100 0.184 0.000 1.033 179 T CB 1.086 70.040 68.868 0.144 0.000 1.079 179 T HN 0.799 nan 8.240 nan 0.000 0.496 180 N N -0.280 118.433 118.700 0.021 0.000 2.495 180 N HA 0.187 4.927 4.740 0.000 0.000 0.294 180 N C 0.236 175.738 175.510 -0.013 0.000 1.276 180 N CA -0.973 51.963 53.050 -0.190 0.000 0.973 180 N CB -0.339 37.970 38.487 -0.297 0.000 1.143 180 N HN 0.514 nan 8.380 nan 0.000 0.589 181 Y N -1.563 118.662 120.300 -0.125 0.000 2.680 181 Y HA 0.050 4.600 4.550 0.000 0.000 0.303 181 Y C 0.371 176.190 175.900 -0.135 0.000 1.166 181 Y CA 0.174 58.208 58.100 -0.111 0.000 1.344 181 Y CB -1.427 36.969 38.460 -0.107 0.000 1.002 181 Y HN 0.555 nan 8.280 nan 0.000 0.537 182 N N -1.024 117.625 118.700 -0.085 0.000 2.187 182 N HA 0.274 5.014 4.740 0.000 0.000 0.212 182 N C 0.773 176.014 175.510 -0.448 0.000 1.152 182 N CA 0.449 53.337 53.050 -0.269 0.000 0.872 182 N CB 0.748 39.010 38.487 -0.376 0.000 1.025 182 N HN 0.165 nan 8.380 nan 0.000 0.514 183 G N 1.266 109.954 108.800 -0.186 0.000 2.353 183 G HA2 -0.264 3.696 3.960 0.000 0.000 0.294 183 G HA3 -0.264 3.696 3.960 0.000 0.000 0.294 183 G C -0.883 174.087 174.900 0.118 0.000 1.077 183 G CA -0.102 44.976 45.100 -0.036 0.000 1.098 183 G HN 0.586 nan 8.290 nan 0.000 0.511 184 H N -0.297 118.871 119.070 0.163 0.000 2.667 184 H HA 0.583 5.139 4.556 0.000 0.000 0.353 184 H C 0.679 176.127 175.328 0.200 0.000 1.072 184 H CA -0.509 55.679 56.048 0.233 0.000 1.214 184 H CB 1.778 31.645 29.762 0.175 0.000 1.600 184 H HN 0.422 nan 8.280 nan 0.000 0.527 185 T N -1.382 113.282 114.554 0.184 0.000 2.849 185 T HA 0.110 4.460 4.350 0.000 0.000 0.276 185 T C 1.449 176.062 174.700 -0.145 0.000 0.971 185 T CA -0.743 61.324 62.100 -0.054 0.000 0.949 185 T CB 0.870 69.575 68.868 -0.272 0.000 1.093 185 T HN 0.680 nan 8.240 nan 0.000 0.545 186 C N -0.050 119.042 119.300 -0.347 0.000 2.436 186 C HA -0.037 4.423 4.460 0.000 0.000 0.277 186 C C 2.751 177.667 174.990 -0.123 0.000 1.241 186 C CA 0.696 59.536 59.018 -0.297 0.000 1.721 186 C CB -1.692 25.859 27.740 -0.315 0.000 2.043 186 C HN 0.888 nan 8.230 nan 0.000 0.472 187 L N 0.312 121.459 121.223 -0.128 0.000 2.043 187 L HA -0.203 4.138 4.340 0.000 0.000 0.212 187 L C 2.417 179.303 176.870 0.026 0.000 1.075 187 L CA 2.027 56.832 54.840 -0.059 0.000 0.752 187 L CB -1.051 40.955 42.059 -0.087 0.000 0.891 187 L HN 0.498 nan 8.230 nan 0.000 0.432 188 H N -1.191 117.838 119.070 -0.069 0.000 2.319 188 H HA -0.164 4.392 4.556 0.000 0.000 0.299 188 H C 2.253 177.483 175.328 -0.164 0.000 1.092 188 H CA 1.475 57.450 56.048 -0.122 0.000 1.302 188 H CB -0.093 29.593 29.762 -0.127 0.000 1.373 188 H HN 0.331 nan 8.280 nan 0.000 0.497 189 L N 0.171 121.415 121.223 0.036 0.000 2.083 189 L HA -0.174 4.166 4.340 0.000 0.000 0.209 189 L C 2.896 179.822 176.870 0.093 0.000 1.083 189 L CA 0.755 55.625 54.840 0.051 0.000 0.752 189 L CB -0.422 41.703 42.059 0.111 0.000 0.899 189 L HN 0.331 nan 8.230 nan 0.000 0.433 190 A N -0.533 122.328 122.820 0.068 0.000 1.898 190 A HA -0.163 4.157 4.320 0.000 0.000 0.216 190 A C 2.498 180.067 177.584 -0.025 0.000 1.181 190 A CA 1.965 54.056 52.037 0.089 0.000 0.620 190 A CB -0.515 18.546 19.000 0.101 0.000 0.819 190 A HN 0.381 nan 8.150 nan 0.000 0.442 191 S N -0.079 115.604 115.700 -0.029 0.000 2.383 191 S HA -0.062 4.408 4.470 0.000 0.000 0.227 191 S C 1.768 176.274 174.600 -0.157 0.000 1.026 191 S CA 1.263 59.420 58.200 -0.072 0.000 0.981 191 S CB -0.468 62.714 63.200 -0.031 0.000 0.818 191 S HN 0.534 nan 8.310 nan 0.000 0.472 192 I N 0.534 120.984 120.570 -0.199 0.000 2.208 192 I HA -0.182 3.988 4.170 0.000 0.000 0.245 192 I C 1.127 176.961 176.117 -0.472 0.000 1.097 192 I CA 1.138 62.241 61.300 -0.329 0.000 1.363 192 I CB -0.307 37.462 38.000 -0.386 0.000 1.051 192 I HN 0.295 nan 8.210 nan 0.000 0.413 193 H N -1.025 117.814 119.070 -0.384 0.000 2.497 193 H HA 0.320 4.876 4.556 0.000 0.000 0.331 193 H C 1.127 176.111 175.328 -0.574 0.000 1.457 193 H CA 0.070 55.774 56.048 -0.573 0.000 1.459 193 H CB 0.339 29.489 29.762 -1.021 0.000 1.728 193 H HN -0.026 nan 8.280 nan 0.000 0.691 194 G N -0.469 108.078 108.800 -0.421 0.000 3.371 194 G HA2 -0.038 3.922 3.960 0.000 0.000 0.248 194 G HA3 -0.038 3.922 3.960 0.000 0.000 0.248 194 G C -0.593 174.289 174.900 -0.031 0.000 1.161 194 G CA -0.216 44.775 45.100 -0.181 0.000 0.796 194 G HN 0.372 nan 8.290 nan 0.000 0.539 195 Y N 1.810 122.134 120.300 0.039 0.000 2.666 195 Y HA 0.084 4.635 4.550 0.000 0.000 0.337 195 Y C 1.751 177.654 175.900 0.004 0.000 1.188 195 Y CA -1.158 56.950 58.100 0.015 0.000 1.952 195 Y CB -0.847 37.617 38.460 0.008 0.000 1.950 195 Y HN 0.104 nan 8.280 nan 0.000 0.411 196 L N 0.182 121.480 121.223 0.126 0.000 2.127 196 L HA -0.168 4.172 4.340 0.000 0.000 0.211 196 L C 2.386 179.290 176.870 0.057 0.000 1.089 196 L CA 1.334 56.213 54.840 0.065 0.000 0.757 196 L CB -0.705 41.378 42.059 0.040 0.000 0.899 196 L HN 0.672 nan 8.230 nan 0.000 0.434 197 G N 0.464 109.303 108.800 0.064 0.000 2.402 197 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 197 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 197 G C 1.610 176.529 174.900 0.031 0.000 1.162 197 G CA 0.430 45.551 45.100 0.034 0.000 0.777 197 G HN 0.277 nan 8.290 nan 0.000 0.539 198 I N 0.315 120.918 120.570 0.056 0.000 2.353 198 I HA -0.103 4.067 4.170 0.000 0.000 0.248 198 I C 2.728 178.868 176.117 0.040 0.000 1.119 198 I CA 0.213 61.539 61.300 0.044 0.000 1.417 198 I CB -0.203 37.843 38.000 0.076 0.000 1.078 198 I HN 0.007 nan 8.210 nan 0.000 0.421 199 V N 1.105 121.052 119.914 0.055 0.000 2.233 199 V HA -0.344 3.776 4.120 0.000 0.000 0.247 199 V C 2.532 178.635 176.094 0.015 0.000 1.050 199 V CA 2.436 64.754 62.300 0.031 0.000 1.010 199 V CB -0.672 31.168 31.823 0.029 0.000 0.637 199 V HN 0.512 nan 8.190 nan 0.000 0.444 200 E N -0.293 119.916 120.200 0.016 0.000 2.153 200 E HA -0.262 4.088 4.350 0.000 0.000 0.194 200 E C 2.112 178.714 176.600 0.003 0.000 0.988 200 E CA 1.425 57.829 56.400 0.008 0.000 0.811 200 E CB -0.135 29.569 29.700 0.008 0.000 0.746 200 E HN 0.448 nan 8.360 nan 0.000 0.466 201 L N 0.765 121.990 121.223 0.003 0.000 2.027 201 L HA -0.105 4.235 4.340 0.000 0.000 0.206 201 L C 2.077 178.944 176.870 -0.006 0.000 1.074 201 L CA 1.547 56.385 54.840 -0.002 0.000 0.745 201 L CB -0.490 41.566 42.059 -0.006 0.000 0.898 201 L HN 0.236 nan 8.230 nan 0.000 0.433 202 L N -1.431 119.787 121.223 -0.008 0.000 2.127 202 L HA -0.206 4.134 4.340 0.000 0.000 0.211 202 L C 2.380 179.242 176.870 -0.014 0.000 1.089 202 L CA 0.930 55.759 54.840 -0.018 0.000 0.757 202 L CB -0.597 41.445 42.059 -0.029 0.000 0.899 202 L HN 0.166 nan 8.230 nan 0.000 0.434 203 V N -0.546 119.363 119.914 -0.008 0.000 2.379 203 V HA -0.205 3.915 4.120 0.000 0.000 0.245 203 V C 2.512 178.606 176.094 0.001 0.000 1.044 203 V CA 1.849 64.147 62.300 -0.004 0.000 1.036 203 V CB -0.389 31.433 31.823 -0.001 0.000 0.664 203 V HN 0.608 nan 8.190 nan 0.000 0.453 204 S N -0.491 115.209 115.700 0.000 0.000 2.555 204 S HA -0.018 4.452 4.470 0.000 0.000 0.230 204 S C 1.635 176.236 174.600 0.003 0.000 0.978 204 S CA 0.734 58.935 58.200 0.001 0.000 0.934 204 S CB -0.203 62.997 63.200 -0.000 0.000 0.766 204 S HN 0.354 nan 8.310 nan 0.000 0.533 205 L N 1.045 122.269 121.223 0.002 0.000 2.529 205 L HA 0.438 4.778 4.340 0.000 0.000 0.223 205 L C 1.765 178.645 176.870 0.016 0.000 1.113 205 L CA 1.073 55.916 54.840 0.005 0.000 0.861 205 L CB -0.222 41.836 42.059 -0.001 0.000 1.012 205 L HN 0.592 nan 8.230 nan 0.000 0.461 206 G N -1.810 107.001 108.800 0.018 0.000 2.183 206 G HA2 -0.099 3.861 3.960 0.000 0.000 0.168 206 G HA3 -0.099 3.861 3.960 0.000 0.000 0.168 206 G C 0.436 175.361 174.900 0.041 0.000 1.008 206 G CA -0.151 44.972 45.100 0.039 0.000 0.677 206 G HN 0.565 nan 8.290 nan 0.000 0.498 207 A N 0.415 123.238 122.820 0.005 0.000 2.440 207 A HA 0.534 4.854 4.320 0.000 0.000 0.251 207 A C 0.273 177.849 177.584 -0.014 0.000 1.089 207 A CA 0.585 52.608 52.037 -0.024 0.000 0.779 207 A CB 0.440 19.409 19.000 -0.052 0.000 1.022 207 A HN 0.545 nan 8.150 nan 0.000 0.492 208 D N 2.361 122.748 120.400 -0.021 0.000 2.352 208 D HA 0.199 4.839 4.640 0.000 0.000 0.245 208 D C 1.337 177.629 176.300 -0.012 0.000 1.224 208 D CA 0.187 54.184 54.000 -0.005 0.000 0.879 208 D CB 0.583 41.385 40.800 0.004 0.000 1.057 208 D HN 0.361 nan 8.370 nan 0.000 0.491 209 V N 2.088 122.002 119.914 0.001 0.000 2.688 209 V HA -0.165 3.956 4.120 0.000 0.000 0.256 209 V C 1.076 177.187 176.094 0.029 0.000 1.084 209 V CA 1.280 63.586 62.300 0.010 0.000 1.103 209 V CB -0.601 31.228 31.823 0.010 0.000 0.688 209 V HN 0.477 nan 8.190 nan 0.000 0.480 210 N N 1.067 119.786 118.700 0.031 0.000 2.270 210 N HA 0.368 5.108 4.740 0.000 0.000 0.198 210 N C 0.770 176.321 175.510 0.069 0.000 1.117 210 N CA 0.693 53.774 53.050 0.052 0.000 0.845 210 N CB 0.528 39.041 38.487 0.045 0.000 0.980 210 N HN 0.643 nan 8.380 nan 0.000 0.486 211 A N 1.079 123.923 122.820 0.040 0.000 2.567 211 A HA 0.005 4.325 4.320 0.000 0.000 0.240 211 A C 0.431 178.085 177.584 0.117 0.000 1.053 211 A CA 0.343 52.395 52.037 0.024 0.000 0.755 211 A CB 0.217 19.160 19.000 -0.094 0.000 0.978 211 A HN 0.238 nan 8.150 nan 0.000 0.507 212 Q N 1.021 120.898 119.800 0.127 0.000 2.245 212 Q HA 0.284 4.624 4.340 0.000 0.000 0.256 212 Q C 0.008 176.131 176.000 0.206 0.000 0.942 212 Q CA -0.781 55.121 55.803 0.165 0.000 0.896 212 Q CB 1.743 30.546 28.738 0.109 0.000 1.272 212 Q HN 0.836 nan 8.270 nan 0.000 0.442 213 E N 3.718 124.056 120.200 0.231 0.000 2.373 213 E HA 0.055 4.405 4.350 0.000 0.000 0.267 213 E C -2.071 174.564 176.600 0.059 0.000 1.032 213 E CA -1.635 54.890 56.400 0.208 0.000 0.889 213 E CB 1.125 30.874 29.700 0.081 0.000 0.984 213 E HN 0.294 nan 8.360 nan 0.000 0.425 214 P HA -0.029 nan 4.420 nan 0.000 0.219 214 P C 1.118 178.518 177.300 0.167 0.000 1.150 214 P CA 0.845 64.035 63.100 0.150 0.000 0.814 214 P CB 0.160 31.934 31.700 0.125 0.000 0.787 215 C N -1.325 118.007 119.300 0.053 0.000 2.440 215 C HA -0.010 4.450 4.460 0.000 0.000 0.278 215 C C 2.165 177.157 174.990 0.003 0.000 1.295 215 C CA 1.008 60.057 59.018 0.053 0.000 1.738 215 C CB -1.755 25.984 27.740 -0.000 0.000 1.987 215 C HN 0.386 nan 8.230 nan 0.000 0.492 216 N N -1.791 116.728 118.700 -0.301 0.000 2.067 216 N HA 0.133 4.873 4.740 0.000 0.000 0.227 216 N C 0.926 175.689 175.510 -1.245 0.000 1.348 216 N CA 0.878 53.610 53.050 -0.530 0.000 0.879 216 N CB 0.739 39.070 38.487 -0.261 0.000 1.109 216 N HN 0.456 nan 8.380 nan 0.000 0.501 217 G N 2.151 110.197 108.800 -1.257 0.000 2.160 217 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 217 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 217 G C -0.192 174.456 174.900 -0.420 0.000 1.022 217 G CA -0.089 44.433 45.100 -0.964 0.000 0.741 217 G HN 0.283 nan 8.290 nan 0.000 0.508 218 R N 0.482 120.776 120.500 -0.344 0.000 2.539 218 R HA 0.537 4.877 4.340 0.000 0.000 0.275 218 R C 1.030 177.362 176.300 0.052 0.000 1.077 218 R CA 0.516 56.474 56.100 -0.236 0.000 1.097 218 R CB 0.586 30.739 30.300 -0.244 0.000 1.018 218 R HN 0.410 nan 8.270 nan 0.000 0.483 219 T N -1.826 112.942 114.554 0.356 0.000 2.952 219 T HA 0.382 4.732 4.350 0.000 0.000 0.286 219 T C 1.334 176.122 174.700 0.146 0.000 1.024 219 T CA -0.439 61.817 62.100 0.260 0.000 1.029 219 T CB 1.783 70.772 68.868 0.202 0.000 1.094 219 T HN 0.561 nan 8.240 nan 0.000 0.515 220 A N 0.697 123.615 122.820 0.163 0.000 1.958 220 A HA -0.065 4.255 4.320 0.000 0.000 0.221 220 A C 2.251 179.838 177.584 0.005 0.000 1.178 220 A CA 1.646 53.729 52.037 0.078 0.000 0.642 220 A CB -1.233 17.838 19.000 0.118 0.000 0.816 220 A HN 0.865 nan 8.150 nan 0.000 0.453 221 L N -1.821 119.394 121.223 -0.014 0.000 2.017 221 L HA -0.250 4.091 4.340 0.000 0.000 0.208 221 L C 2.598 179.413 176.870 -0.092 0.000 1.073 221 L CA 2.120 56.910 54.840 -0.083 0.000 0.745 221 L CB -0.555 41.413 42.059 -0.152 0.000 0.894 221 L HN 0.588 nan 8.230 nan 0.000 0.432 222 H N -0.597 118.451 119.070 -0.037 0.000 2.290 222 H HA -0.214 4.342 4.556 0.000 0.000 0.298 222 H C 2.258 177.535 175.328 -0.085 0.000 1.087 222 H CA 1.851 57.867 56.048 -0.053 0.000 1.291 222 H CB -0.188 29.544 29.762 -0.051 0.000 1.369 222 H HN 0.205 nan 8.280 nan 0.000 0.492 223 L N 0.069 121.307 121.223 0.024 0.000 2.081 223 L HA -0.264 4.076 4.340 0.000 0.000 0.212 223 L C 2.774 179.599 176.870 -0.075 0.000 1.080 223 L CA 0.909 55.705 54.840 -0.072 0.000 0.754 223 L CB -0.622 41.343 42.059 -0.157 0.000 0.893 223 L HN 0.385 nan 8.230 nan 0.000 0.433 224 A N -0.257 122.526 122.820 -0.063 0.000 1.902 224 A HA -0.132 4.188 4.320 0.000 0.000 0.217 224 A C 2.337 179.877 177.584 -0.072 0.000 1.181 224 A CA 1.810 53.805 52.037 -0.070 0.000 0.623 224 A CB -0.744 18.219 19.000 -0.060 0.000 0.818 224 A HN 0.203 nan 8.150 nan 0.000 0.443 225 V N 0.539 120.413 119.914 -0.066 0.000 2.358 225 V HA -0.221 3.899 4.120 0.000 0.000 0.246 225 V C 2.372 178.418 176.094 -0.080 0.000 1.047 225 V CA 2.293 64.544 62.300 -0.082 0.000 1.035 225 V CB -0.808 30.964 31.823 -0.084 0.000 0.658 225 V HN 0.654 nan 8.190 nan 0.000 0.452 226 D N 0.210 120.573 120.400 -0.063 0.000 2.182 226 D HA -0.153 4.487 4.640 0.000 0.000 0.201 226 D C 1.740 177.993 176.300 -0.079 0.000 0.986 226 D CA 1.361 55.321 54.000 -0.067 0.000 0.847 226 D CB -0.132 40.633 40.800 -0.059 0.000 0.942 226 D HN 0.433 nan 8.370 nan 0.000 0.467 227 L N -0.352 120.819 121.223 -0.087 0.000 2.592 227 L HA 0.134 4.474 4.340 0.000 0.000 0.227 227 L C 0.296 177.116 176.870 -0.084 0.000 1.127 227 L CA -0.054 54.729 54.840 -0.094 0.000 0.884 227 L CB -0.048 41.943 42.059 -0.113 0.000 1.065 227 L HN -0.051 nan 8.230 nan 0.000 0.457 228 Q N 1.265 121.016 119.800 -0.081 0.000 2.452 228 Q HA -0.237 4.103 4.340 0.000 0.000 0.318 228 Q C -0.334 175.624 176.000 -0.069 0.000 1.386 228 Q CA 0.555 56.311 55.803 -0.078 0.000 0.872 228 Q CB -1.888 26.807 28.738 -0.072 0.000 1.151 228 Q HN 0.438 nan 8.270 nan 0.000 0.417 229 N N 1.015 119.674 118.700 -0.069 0.000 2.851 229 N HA 0.186 4.926 4.740 0.000 0.000 0.248 229 N C -1.538 173.941 175.510 -0.052 0.000 1.221 229 N CA -1.949 51.066 53.050 -0.060 0.000 0.847 229 N CB 1.026 39.473 38.487 -0.066 0.000 1.150 229 N HN -0.045 nan 8.380 nan 0.000 0.507 230 P HA -0.150 nan 4.420 nan 0.000 0.217 230 P C 0.416 177.697 177.300 -0.032 0.000 1.148 230 P CA 1.179 64.255 63.100 -0.040 0.000 0.828 230 P CB 0.659 32.336 31.700 -0.038 0.000 0.783 231 D N -0.127 120.256 120.400 -0.028 0.000 2.117 231 D HA -0.117 4.523 4.640 0.000 0.000 0.198 231 D C 2.114 178.402 176.300 -0.021 0.000 0.982 231 D CA 0.754 54.742 54.000 -0.020 0.000 0.828 231 D CB -0.711 40.081 40.800 -0.013 0.000 0.967 231 D HN 0.103 nan 8.370 nan 0.000 0.464 232 L N 1.110 122.316 121.223 -0.028 0.000 2.046 232 L HA -0.144 4.196 4.340 0.000 0.000 0.208 232 L C 2.268 179.120 176.870 -0.029 0.000 1.077 232 L CA 1.290 56.112 54.840 -0.029 0.000 0.747 232 L CB -0.571 41.462 42.059 -0.043 0.000 0.896 232 L HN -0.159 nan 8.230 nan 0.000 0.432 233 V N -0.589 119.303 119.914 -0.035 0.000 2.255 233 V HA -0.327 3.793 4.120 0.000 0.000 0.247 233 V C 2.591 178.669 176.094 -0.027 0.000 1.051 233 V CA 2.044 64.322 62.300 -0.036 0.000 1.018 233 V CB -0.948 30.851 31.823 -0.040 0.000 0.641 233 V HN 0.563 nan 8.190 nan 0.000 0.445 234 S N 0.095 115.781 115.700 -0.023 0.000 2.359 234 S HA -0.229 4.241 4.470 0.000 0.000 0.224 234 S C 1.885 176.477 174.600 -0.013 0.000 1.035 234 S CA 1.955 60.145 58.200 -0.017 0.000 1.018 234 S CB -0.540 62.651 63.200 -0.015 0.000 0.876 234 S HN 0.455 nan 8.310 nan 0.000 0.448 235 L N 1.958 123.174 121.223 -0.012 0.000 2.012 235 L HA -0.029 4.311 4.340 0.000 0.000 0.210 235 L C 1.986 178.851 176.870 -0.008 0.000 1.073 235 L CA 1.642 56.478 54.840 -0.007 0.000 0.748 235 L CB -0.763 41.294 42.059 -0.003 0.000 0.891 235 L HN 0.284 nan 8.230 nan 0.000 0.431 236 L N -1.218 119.998 121.223 -0.011 0.000 2.083 236 L HA -0.239 4.101 4.340 0.000 0.000 0.209 236 L C 2.526 179.389 176.870 -0.012 0.000 1.083 236 L CA 1.278 56.112 54.840 -0.011 0.000 0.752 236 L CB -0.572 41.478 42.059 -0.016 0.000 0.899 236 L HN 0.322 nan 8.230 nan 0.000 0.433 237 L N -0.436 120.777 121.223 -0.016 0.000 2.141 237 L HA -0.173 4.168 4.340 0.000 0.000 0.209 237 L C 2.681 179.545 176.870 -0.011 0.000 1.094 237 L CA 0.934 55.765 54.840 -0.015 0.000 0.763 237 L CB -0.509 41.539 42.059 -0.017 0.000 0.908 237 L HN 0.235 nan 8.230 nan 0.000 0.437 238 K N 0.029 120.423 120.400 -0.009 0.000 2.211 238 K HA -0.123 4.197 4.320 0.000 0.000 0.203 238 K C 1.502 178.100 176.600 -0.005 0.000 1.050 238 K CA 1.037 57.320 56.287 -0.007 0.000 0.945 238 K CB -0.025 32.471 32.500 -0.006 0.000 0.732 238 K HN 0.372 nan 8.250 nan 0.000 0.451 239 C N 0.598 119.896 119.300 -0.004 0.000 2.625 239 C HA 0.263 4.723 4.460 0.000 0.000 0.285 239 C C 1.101 176.090 174.990 -0.001 0.000 1.279 239 C CA 0.158 59.175 59.018 -0.002 0.000 1.698 239 C CB -0.891 26.848 27.740 -0.001 0.000 1.821 239 C HN 0.696 nan 8.230 nan 0.000 0.600 240 G N 1.071 109.869 108.800 -0.003 0.000 2.147 240 G HA2 -0.059 3.901 3.960 0.000 0.000 0.244 240 G HA3 -0.059 3.901 3.960 0.000 0.000 0.244 240 G C 0.146 175.045 174.900 -0.002 0.000 1.005 240 G CA 0.191 45.290 45.100 -0.002 0.000 0.713 240 G HN 0.936 nan 8.290 nan 0.000 0.515 241 A N -0.010 122.807 122.820 -0.005 0.000 2.477 241 A HA 0.469 4.789 4.320 0.000 0.000 0.246 241 A C 0.566 178.143 177.584 -0.011 0.000 1.078 241 A CA 0.546 52.579 52.037 -0.007 0.000 0.770 241 A CB 0.384 19.376 19.000 -0.014 0.000 1.011 241 A HN 0.480 nan 8.150 nan 0.000 0.494 242 D N 2.581 122.977 120.400 -0.006 0.000 2.359 242 D HA 0.140 4.780 4.640 0.000 0.000 0.250 242 D C 1.373 177.659 176.300 -0.023 0.000 1.264 242 D CA 0.272 54.269 54.000 -0.005 0.000 0.911 242 D CB 0.650 41.457 40.800 0.012 0.000 1.056 242 D HN 0.421 nan 8.370 nan 0.000 0.499 243 V N 1.728 121.625 119.914 -0.028 0.000 3.241 243 V HA -0.078 4.042 4.120 0.000 0.000 0.269 243 V C 0.757 176.837 176.094 -0.022 0.000 1.151 243 V CA 1.221 63.496 62.300 -0.042 0.000 1.158 243 V CB -0.801 31.003 31.823 -0.030 0.000 0.764 243 V HN 0.383 nan 8.190 nan 0.000 0.508 244 N N -0.346 118.355 118.700 0.002 0.000 2.203 244 N HA 0.208 4.948 4.740 0.000 0.000 0.207 244 N C 0.335 175.880 175.510 0.059 0.000 1.130 244 N CA -0.448 52.622 53.050 0.033 0.000 0.861 244 N CB 0.212 38.717 38.487 0.030 0.000 1.005 244 N HN 0.201 nan 8.380 nan 0.000 0.507 245 R N 1.733 122.265 120.500 0.052 0.000 2.489 245 R HA 0.134 4.475 4.340 0.000 0.000 0.287 245 R C -0.275 176.145 176.300 0.199 0.000 1.053 245 R CA -0.022 56.141 56.100 0.105 0.000 1.036 245 R CB 0.529 30.889 30.300 0.101 0.000 0.966 245 R HN -0.011 nan 8.270 nan 0.000 0.432 246 V N -0.411 119.625 119.914 0.203 0.000 2.815 246 V HA 0.586 4.706 4.120 0.000 0.000 0.314 246 V C 0.706 176.888 176.094 0.145 0.000 1.064 246 V CA -0.978 61.464 62.300 0.237 0.000 0.952 246 V CB 1.642 33.556 31.823 0.152 0.000 1.020 246 V HN 0.867 nan 8.190 nan 0.000 0.439 247 T N 0.429 114.989 114.554 0.010 0.000 2.726 247 T HA 0.235 4.585 4.350 0.000 0.000 0.294 247 T C 0.816 175.514 174.700 -0.004 0.000 1.013 247 T CA 0.242 62.231 62.100 -0.184 0.000 0.996 247 T CB 0.096 68.787 68.868 -0.295 0.000 1.016 247 T HN 0.610 nan 8.240 nan 0.000 0.529 248 Y N 0.241 120.498 120.300 -0.071 0.000 2.384 248 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 248 Y C 2.718 178.549 175.900 -0.115 0.000 1.152 248 Y CA 0.788 58.848 58.100 -0.066 0.000 1.258 248 Y CB -1.093 37.340 38.460 -0.046 0.000 0.979 248 Y HN 0.684 nan 8.280 nan 0.000 0.549 249 Q N -0.875 118.911 119.800 -0.024 0.000 2.444 249 Q HA 0.169 4.510 4.340 0.000 0.000 0.206 249 Q C 1.534 177.194 176.000 -0.566 0.000 0.948 249 Q CA 0.547 56.198 55.803 -0.254 0.000 0.946 249 Q CB 0.075 28.682 28.738 -0.218 0.000 1.027 249 Q HN 0.581 nan 8.270 nan 0.000 0.513 250 G N 0.317 108.937 108.800 -0.300 0.000 2.136 250 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 250 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 250 G C -0.538 174.266 174.900 -0.161 0.000 0.989 250 G CA -0.216 44.747 45.100 -0.230 0.000 0.682 250 G HN 0.239 nan 8.290 nan 0.000 0.522 251 Y N 1.384 121.739 120.300 0.092 0.000 2.361 251 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 251 Y C 0.972 177.020 175.900 0.246 0.000 1.101 251 Y CA -1.104 57.077 58.100 0.135 0.000 1.137 251 Y CB 1.627 40.148 38.460 0.102 0.000 1.207 251 Y HN 0.393 nan 8.280 nan 0.000 0.463 252 S N 1.770 117.728 115.700 0.431 0.000 2.687 252 S HA 0.413 4.883 4.470 0.000 0.000 0.283 252 S C -2.206 172.549 174.600 0.259 0.000 1.170 252 S CA -1.434 56.960 58.200 0.324 0.000 1.008 252 S CB 1.955 65.284 63.200 0.214 0.000 1.026 252 S HN 0.367 nan 8.310 nan 0.000 0.541 253 P HA -0.141 nan 4.420 nan 0.000 0.216 253 P C 1.028 178.330 177.300 0.004 0.000 1.153 253 P CA 1.159 64.208 63.100 -0.086 0.000 0.858 253 P CB -0.170 31.372 31.700 -0.263 0.000 0.789 254 Y N 0.810 121.074 120.300 -0.060 0.000 2.128 254 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 254 Y C 2.187 178.024 175.900 -0.105 0.000 1.154 254 Y CA 1.755 59.799 58.100 -0.094 0.000 1.149 254 Y CB -0.931 37.501 38.460 -0.046 0.000 0.976 254 Y HN 0.008 nan 8.280 nan 0.000 0.505 255 Q N -0.338 119.517 119.800 0.091 0.000 2.364 255 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 255 Q C 1.844 177.794 176.000 -0.084 0.000 0.977 255 Q CA 1.089 56.943 55.803 0.086 0.000 0.885 255 Q CB -0.131 28.737 28.738 0.216 0.000 0.941 255 Q HN 0.529 nan 8.270 nan 0.000 0.464 256 L N 0.190 121.345 121.223 -0.113 0.000 2.558 256 L HA -0.019 4.321 4.340 0.000 0.000 0.225 256 L C 2.252 178.989 176.870 -0.221 0.000 1.128 256 L CA 0.777 55.539 54.840 -0.128 0.000 0.868 256 L CB -0.430 41.611 42.059 -0.029 0.000 1.006 256 L HN 0.329 nan 8.230 nan 0.000 0.454 257 T N -3.948 110.345 114.554 -0.435 0.000 2.951 257 T HA -0.162 4.188 4.350 0.000 0.000 0.268 257 T C 0.454 174.853 174.700 -0.502 0.000 1.073 257 T CA -0.171 61.603 62.100 -0.544 0.000 1.134 257 T CB -0.427 67.930 68.868 -0.852 0.000 0.884 257 T HN 0.167 nan 8.240 nan 0.000 0.479 258 W N 2.128 123.286 121.300 -0.237 0.000 2.397 258 W HA 0.448 5.108 4.660 0.000 0.000 0.327 258 W C 1.535 177.974 176.519 -0.133 0.000 1.421 258 W CA 0.601 57.844 57.345 -0.170 0.000 1.288 258 W CB -0.102 29.266 29.460 -0.152 0.000 1.312 258 W HN 0.499 nan 8.180 nan 0.000 0.559 259 G N 1.634 110.501 108.800 0.112 0.000 2.213 259 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 259 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 259 G C 0.285 175.176 174.900 -0.015 0.000 0.992 259 G CA -0.743 44.384 45.100 0.045 0.000 0.632 259 G HN 0.347 nan 8.290 nan 0.000 0.511 260 R N 0.489 120.950 120.500 -0.066 0.000 2.604 260 R HA 0.535 4.875 4.340 0.000 0.000 0.287 260 R C -0.944 175.301 176.300 -0.091 0.000 0.970 260 R CA -1.848 54.200 56.100 -0.087 0.000 0.946 260 R CB 0.974 31.202 30.300 -0.121 0.000 1.127 260 R HN 0.200 nan 8.270 nan 0.000 0.473 261 P HA -0.082 nan 4.420 nan 0.000 0.217 261 P C 0.339 177.591 177.300 -0.081 0.000 1.151 261 P CA 0.638 63.700 63.100 -0.063 0.000 0.828 261 P CB 0.246 31.918 31.700 -0.046 0.000 0.788 262 S N 0.606 116.249 115.700 -0.095 0.000 2.571 262 S HA 0.075 4.545 4.470 0.000 0.000 0.297 262 S C 1.422 175.950 174.600 -0.119 0.000 1.234 262 S CA 0.342 58.484 58.200 -0.097 0.000 1.120 262 S CB -0.336 62.807 63.200 -0.095 0.000 0.923 262 S HN 0.364 nan 8.310 nan 0.000 0.504 263 T N 3.327 117.828 114.554 -0.089 0.000 3.035 263 T HA 0.036 4.386 4.350 0.000 0.000 0.259 263 T C 1.781 176.440 174.700 -0.067 0.000 1.078 263 T CA 0.303 62.351 62.100 -0.086 0.000 1.132 263 T CB -0.156 68.681 68.868 -0.052 0.000 0.900 263 T HN 0.633 nan 8.240 nan 0.000 0.480 264 R N 0.952 121.418 120.500 -0.056 0.000 2.083 264 R HA 0.026 4.366 4.340 0.000 0.000 0.237 264 R C 2.361 178.633 176.300 -0.046 0.000 1.137 264 R CA 1.594 57.669 56.100 -0.042 0.000 0.951 264 R CB -0.550 29.727 30.300 -0.038 0.000 0.851 264 R HN 0.440 nan 8.270 nan 0.000 0.434 265 I N 0.521 121.050 120.570 -0.068 0.000 2.226 265 I HA -0.310 3.860 4.170 0.000 0.000 0.245 265 I C 2.664 178.743 176.117 -0.063 0.000 1.100 265 I CA 1.486 62.742 61.300 -0.073 0.000 1.374 265 I CB -0.314 37.623 38.000 -0.105 0.000 1.057 265 I HN 0.412 nan 8.210 nan 0.000 0.413 266 Q N 0.555 120.290 119.800 -0.109 0.000 2.226 266 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 266 Q C 2.116 178.181 176.000 0.108 0.000 0.975 266 Q CA 1.437 57.201 55.803 -0.065 0.000 0.866 266 Q CB 0.125 28.716 28.738 -0.246 0.000 0.915 266 Q HN 0.564 nan 8.270 nan 0.000 0.440 267 Q N -0.423 119.393 119.800 0.026 0.000 2.062 267 Q HA -0.130 4.210 4.340 0.000 0.000 0.196 267 Q C 2.005 178.015 176.000 0.017 0.000 0.967 267 Q CA 1.202 57.019 55.803 0.024 0.000 0.832 267 Q CB 0.079 28.817 28.738 0.001 0.000 0.899 267 Q HN 0.475 nan 8.270 nan 0.000 0.442 268 Q N 0.242 120.045 119.800 0.006 0.000 2.297 268 Q HA -0.127 4.214 4.340 0.000 0.000 0.208 268 Q C 1.653 177.657 176.000 0.006 0.000 0.981 268 Q CA 0.923 56.725 55.803 -0.002 0.000 0.876 268 Q CB 0.053 28.784 28.738 -0.012 0.000 0.921 268 Q HN 0.380 nan 8.270 nan 0.000 0.446 269 L N -1.410 119.840 121.223 0.046 0.000 2.609 269 L HA 0.201 4.541 4.340 0.000 0.000 0.230 269 L C 1.608 178.440 176.870 -0.065 0.000 1.087 269 L CA -0.101 54.771 54.840 0.055 0.000 0.874 269 L CB 0.134 42.303 42.059 0.183 0.000 1.114 269 L HN 0.104 nan 8.230 nan 0.000 0.488 270 G N 1.428 110.155 108.800 -0.122 0.000 3.272 270 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 270 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 270 G C 0.668 175.446 174.900 -0.204 0.000 1.130 270 G CA 0.126 45.026 45.100 -0.333 0.000 1.657 270 G HN 0.627 nan 8.290 nan 0.000 0.557 271 Q N -1.153 118.553 119.800 -0.155 0.000 2.144 271 Q HA 0.479 4.819 4.340 0.000 0.000 0.305 271 Q C -0.306 175.641 176.000 -0.089 0.000 0.876 271 Q CA -0.808 54.938 55.803 -0.097 0.000 1.130 271 Q CB 0.179 28.882 28.738 -0.059 0.000 1.267 271 Q HN 0.299 nan 8.270 nan 0.000 0.433 272 L N -2.560 118.585 121.223 -0.129 0.000 2.354 272 L HA 0.751 5.091 4.340 0.000 0.000 0.264 272 L C -0.021 176.802 176.870 -0.078 0.000 1.008 272 L CA -0.921 53.869 54.840 -0.084 0.000 0.819 272 L CB 1.244 43.263 42.059 -0.068 0.000 1.339 272 L HN 0.167 nan 8.230 nan 0.000 0.420 273 T N -0.566 113.969 114.554 -0.030 0.000 2.723 273 T HA -0.053 4.297 4.350 0.000 0.000 0.260 273 T C 1.166 175.857 174.700 -0.015 0.000 1.019 273 T CA -0.042 62.050 62.100 -0.013 0.000 1.155 273 T CB 0.022 68.897 68.868 0.012 0.000 1.024 273 T HN 0.632 nan 8.240 nan 0.000 0.491 274 L N 2.438 123.652 121.223 -0.015 0.000 2.129 274 L HA -0.111 4.229 4.340 0.000 0.000 0.212 274 L C 2.697 179.586 176.870 0.031 0.000 1.087 274 L CA 2.228 57.065 54.840 -0.005 0.000 0.757 274 L CB -0.758 41.301 42.059 -0.000 0.000 0.896 274 L HN 0.966 nan 8.230 nan 0.000 0.434 275 E N -2.356 117.867 120.200 0.037 0.000 2.511 275 E HA -0.118 4.232 4.350 0.000 0.000 0.196 275 E C 0.649 177.303 176.600 0.091 0.000 1.066 275 E CA 0.628 57.062 56.400 0.057 0.000 0.871 275 E CB -0.158 29.568 29.700 0.044 0.000 0.863 275 E HN 0.361 nan 8.360 nan 0.000 0.520 276 N N 0.185 118.945 118.700 0.100 0.000 2.338 276 N HA 0.240 4.980 4.740 0.000 0.000 0.251 276 N C 0.393 176.043 175.510 0.233 0.000 1.199 276 N CA 0.019 53.164 53.050 0.158 0.000 0.879 276 N CB 0.744 39.311 38.487 0.132 0.000 1.159 276 N HN 0.229 nan 8.380 nan 0.000 0.514 277 L N -0.553 120.814 121.223 0.240 0.000 2.347 277 L HA 0.198 4.538 4.340 0.000 0.000 0.196 277 L C 0.617 177.860 176.870 0.621 0.000 1.072 277 L CA 0.483 55.581 54.840 0.430 0.000 0.817 277 L CB 0.001 42.168 42.059 0.180 0.000 1.029 277 L HN -0.011 nan 8.230 nan 0.000 0.478 278 Q N 0.200 120.213 119.800 0.355 0.000 2.212 278 Q HA 0.331 4.671 4.340 0.000 0.000 0.238 278 Q C 0.064 176.126 176.000 0.103 0.000 0.955 278 Q CA -0.376 55.533 55.803 0.176 0.000 0.906 278 Q CB 1.275 30.014 28.738 0.002 0.000 1.215 278 Q HN 0.003 nan 8.270 nan 0.000 0.478 279 M N 0.363 119.911 119.600 -0.087 0.000 1.791 279 M HA 0.400 4.880 4.480 0.000 0.000 0.161 279 M C 0.475 176.787 176.300 0.021 0.000 1.144 279 M CA 0.085 55.377 55.300 -0.013 0.000 0.949 279 M CB -0.452 32.071 32.600 -0.129 0.000 1.011 279 M HN 0.479 nan 8.290 nan 0.000 0.508 280 L N -0.699 120.549 121.223 0.041 0.000 2.303 280 L HA 0.627 4.967 4.340 0.000 0.000 0.256 280 L C -2.007 174.866 176.870 0.005 0.000 1.034 280 L CA -1.474 53.388 54.840 0.036 0.000 0.832 280 L CB 0.955 43.061 42.059 0.078 0.000 1.403 280 L HN 0.547 nan 8.230 nan 0.000 0.419 281 P HA 0.533 nan 4.420 nan 0.000 0.339 281 P C -0.921 176.380 177.300 0.002 0.000 1.267 281 P CA -0.397 62.697 63.100 -0.010 0.000 0.801 281 P CB 1.071 32.760 31.700 -0.018 0.000 1.860 282 E N 0.000 120.198 120.200 -0.003 0.000 2.725 282 E HA 0.000 4.350 4.350 0.000 0.000 0.291 282 E CA 0.000 56.400 56.400 0.000 0.000 0.976 282 E CB 0.000 29.703 29.700 0.005 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440