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 1jvw_1_A DATA FIRST_RESID 33 DATA SEQUENCE AASHEERMNN YRKRVGRLFM EQKAAQPDAV KLPSGLVFQR IARGSGKRAP DATA SEQUENCE AIDDKCEVHY TGRLRDGTVF DSSRERGKPT TFRPNEVIKG WTEALQLMRE DATA SEQUENCE GDRWRLFIPY DLAYGVTGGG GMIPPYSPLE FDVELISIKD GGKGRTAEEV DATA SEQUENCE DEILRKAEED 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.621 177.584 0.062 0.000 1.274 33 A CA 0.000 52.048 52.037 0.019 0.000 0.836 33 A CB 0.000 19.016 19.000 0.027 0.000 0.831 34 A N 0.649 123.495 122.820 0.043 0.000 1.917 34 A HA -0.012 4.224 4.320 -0.139 0.000 0.219 34 A C 1.985 179.602 177.584 0.056 0.000 1.182 34 A CA 2.945 55.008 52.037 0.043 0.000 0.633 34 A CB -0.763 18.253 19.000 0.027 0.000 0.819 34 A HN 2.146 nan 8.150 nan 0.000 0.448 35 S N -1.926 113.809 115.700 0.058 0.000 2.597 35 S HA 0.096 4.482 4.470 -0.139 0.000 0.224 35 S C 1.298 175.930 174.600 0.053 0.000 0.955 35 S CA 0.614 58.840 58.200 0.044 0.000 0.933 35 S CB -0.545 62.671 63.200 0.026 0.000 0.788 35 S HN 0.710 nan 8.310 nan 0.000 0.488 36 H N 2.136 121.206 119.070 0.000 0.000 2.319 36 H HA -0.053 4.420 4.556 -0.138 0.000 0.299 36 H C 1.996 177.327 175.328 0.005 0.000 1.092 36 H CA 2.343 58.391 56.048 -0.001 0.000 1.302 36 H CB -0.316 29.444 29.762 -0.004 0.000 1.373 36 H HN 0.586 nan 8.280 nan 0.000 0.497 37 E N -0.015 120.138 120.200 -0.077 0.000 2.058 37 E HA -0.257 4.009 4.350 -0.139 0.000 0.194 37 E C 2.320 178.852 176.600 -0.113 0.000 0.997 37 E CA 1.405 57.736 56.400 -0.114 0.000 0.801 37 E CB -0.142 29.564 29.700 0.011 0.000 0.746 37 E HN 0.711 nan 8.360 nan 0.000 0.450 38 E N 0.251 120.414 120.200 -0.062 0.000 2.038 38 E HA -0.267 4.000 4.350 -0.139 0.000 0.195 38 E C 2.193 178.741 176.600 -0.086 0.000 1.000 38 E CA 1.461 57.829 56.400 -0.054 0.000 0.803 38 E CB 0.006 29.689 29.700 -0.027 0.000 0.750 38 E HN 0.181 nan 8.360 nan 0.000 0.448 39 R N -0.115 120.325 120.500 -0.099 0.000 2.092 39 R HA -0.091 4.165 4.340 -0.139 0.000 0.231 39 R C 2.560 178.802 176.300 -0.098 0.000 1.119 39 R CA 1.616 57.666 56.100 -0.083 0.000 0.970 39 R CB -0.358 29.906 30.300 -0.060 0.000 0.864 39 R HN 0.353 nan 8.270 nan 0.000 0.440 40 M N 0.954 120.430 119.600 -0.208 0.000 2.159 40 M HA -0.138 4.259 4.480 -0.139 0.000 0.263 40 M C 1.128 177.409 176.300 -0.033 0.000 1.063 40 M CA 1.652 56.860 55.300 -0.154 0.000 1.110 40 M CB 0.054 32.467 32.600 -0.312 0.000 1.374 40 M HN 0.036 nan 8.290 nan 0.000 0.411 41 N N 0.726 119.380 118.700 -0.075 0.000 2.331 41 N HA -0.069 4.587 4.740 -0.139 0.000 0.180 41 N C 1.116 176.488 175.510 -0.229 0.000 1.019 41 N CA 1.207 54.196 53.050 -0.101 0.000 0.881 41 N CB -0.657 37.803 38.487 -0.044 0.000 0.972 41 N HN 0.577 nan 8.380 nan 0.000 0.435 42 N N -0.202 118.405 118.700 -0.156 0.000 2.120 42 N HA -0.196 4.461 4.740 -0.139 0.000 0.188 42 N C 1.562 177.022 175.510 -0.083 0.000 1.024 42 N CA 0.720 53.685 53.050 -0.143 0.000 0.852 42 N CB -0.157 38.282 38.487 -0.079 0.000 1.003 42 N HN 0.238 nan 8.380 nan 0.000 0.424 43 Y N 2.202 122.431 120.300 -0.118 0.000 2.145 43 Y HA -0.156 4.315 4.550 -0.132 0.000 0.286 43 Y C 2.293 178.147 175.900 -0.077 0.000 1.145 43 Y CA 1.503 59.556 58.100 -0.079 0.000 1.148 43 Y CB -0.121 38.302 38.460 -0.062 0.000 0.981 43 Y HN -0.107 nan 8.280 nan 0.000 0.507 44 R N 0.294 120.754 120.500 -0.067 0.000 2.091 44 R HA -0.173 4.083 4.340 -0.139 0.000 0.238 44 R C 2.315 178.496 176.300 -0.198 0.000 1.136 44 R CA 2.066 58.091 56.100 -0.124 0.000 0.959 44 R CB -0.262 30.043 30.300 0.008 0.000 0.856 44 R HN 0.320 nan 8.270 nan 0.000 0.437 45 K N -0.051 120.189 120.400 -0.267 0.000 2.097 45 K HA -0.155 4.081 4.320 -0.139 0.000 0.205 45 K C 2.199 178.702 176.600 -0.162 0.000 1.050 45 K CA 1.107 57.239 56.287 -0.258 0.000 0.938 45 K CB -0.082 32.176 32.500 -0.403 0.000 0.718 45 K HN 0.108 nan 8.250 nan 0.000 0.442 46 R N 1.147 121.528 120.500 -0.198 0.000 2.062 46 R HA -0.123 4.133 4.340 -0.139 0.000 0.231 46 R C 2.258 178.455 176.300 -0.173 0.000 1.136 46 R CA 1.756 57.758 56.100 -0.164 0.000 0.948 46 R CB -0.228 29.972 30.300 -0.167 0.000 0.845 46 R HN 0.165 nan 8.270 nan 0.000 0.430 47 V N -1.606 118.119 119.914 -0.315 0.000 2.667 47 V HA 0.087 4.124 4.120 -0.139 0.000 0.252 47 V C 2.037 178.086 176.094 -0.074 0.000 1.065 47 V CA 1.752 63.913 62.300 -0.232 0.000 1.083 47 V CB -0.980 30.609 31.823 -0.391 0.000 0.692 47 V HN 0.435 nan 8.190 nan 0.000 0.468 48 G N 0.212 108.973 108.800 -0.065 0.000 2.403 48 G HA2 -0.220 3.656 3.960 -0.139 0.000 0.216 48 G HA3 -0.220 3.656 3.960 -0.139 0.000 0.216 48 G C 1.740 176.727 174.900 0.145 0.000 1.154 48 G CA 0.763 45.899 45.100 0.060 0.000 0.784 48 G HN 0.526 nan 8.290 nan 0.000 0.538 49 R N -0.497 120.049 120.500 0.076 0.000 2.092 49 R HA 0.022 4.278 4.340 -0.139 0.000 0.231 49 R C 2.415 178.751 176.300 0.060 0.000 1.119 49 R CA 1.041 57.189 56.100 0.080 0.000 0.970 49 R CB -0.377 29.946 30.300 0.038 0.000 0.864 49 R HN 0.315 nan 8.270 nan 0.000 0.440 50 L N 0.437 121.683 121.223 0.039 0.000 2.012 50 L HA -0.181 4.075 4.340 -0.139 0.000 0.210 50 L C 1.966 178.869 176.870 0.055 0.000 1.073 50 L CA 1.811 56.667 54.840 0.027 0.000 0.748 50 L CB -0.867 41.200 42.059 0.014 0.000 0.891 50 L HN 0.213 nan 8.230 nan 0.000 0.431 51 F N -0.667 119.263 119.950 -0.033 0.000 2.065 51 F HA -0.316 4.158 4.527 -0.088 0.000 0.298 51 F C 2.327 178.094 175.800 -0.055 0.000 1.112 51 F CA 2.068 60.051 58.000 -0.028 0.000 1.212 51 F CB -0.237 38.774 39.000 0.019 0.000 0.975 51 F HN 0.083 nan 8.300 nan 0.000 0.476 52 M N 0.137 119.777 119.600 0.067 0.000 2.117 52 M HA -0.188 4.208 4.480 -0.139 0.000 0.262 52 M C 2.114 178.320 176.300 -0.157 0.000 1.065 52 M CA 1.628 56.903 55.300 -0.042 0.000 1.114 52 M CB -1.318 31.353 32.600 0.119 0.000 1.361 52 M HN 0.301 nan 8.290 nan 0.000 0.408 53 E N -0.193 119.948 120.200 -0.097 0.000 2.072 53 E HA -0.189 4.077 4.350 -0.139 0.000 0.190 53 E C 2.074 178.570 176.600 -0.173 0.000 0.982 53 E CA 0.909 57.244 56.400 -0.107 0.000 0.803 53 E CB -0.075 29.590 29.700 -0.058 0.000 0.755 53 E HN 0.610 nan 8.360 nan 0.000 0.453 54 Q N 0.483 120.158 119.800 -0.208 0.000 2.124 54 Q HA -0.133 4.123 4.340 -0.139 0.000 0.202 54 Q C 2.015 177.797 176.000 -0.364 0.000 0.977 54 Q CA 0.869 56.528 55.803 -0.240 0.000 0.850 54 Q CB 0.078 28.686 28.738 -0.216 0.000 0.901 54 Q HN -0.023 nan 8.270 nan 0.000 0.429 55 K N 0.588 120.642 120.400 -0.576 0.000 2.097 55 K HA -0.027 4.209 4.320 -0.139 0.000 0.205 55 K C 1.938 178.214 176.600 -0.540 0.000 1.050 55 K CA 1.203 56.992 56.287 -0.829 0.000 0.938 55 K CB -0.425 31.117 32.500 -1.597 0.000 0.718 55 K HN 0.187 nan 8.250 nan 0.000 0.442 56 A N 1.101 123.705 122.820 -0.359 0.000 2.015 56 A HA 0.015 4.251 4.320 -0.139 0.000 0.219 56 A C 2.241 179.712 177.584 -0.188 0.000 1.163 56 A CA 1.613 53.517 52.037 -0.220 0.000 0.646 56 A CB -0.377 18.538 19.000 -0.142 0.000 0.806 56 A HN 0.257 nan 8.150 nan 0.000 0.448 57 A N -0.631 122.075 122.820 -0.190 0.000 2.119 57 A HA 0.036 4.272 4.320 -0.139 0.000 0.217 57 A C 1.125 178.623 177.584 -0.143 0.000 1.153 57 A CA 0.086 52.036 52.037 -0.146 0.000 0.692 57 A CB -0.312 18.610 19.000 -0.129 0.000 0.799 57 A HN 0.659 nan 8.150 nan 0.000 0.458 58 Q N 0.136 119.831 119.800 -0.174 0.000 2.263 58 Q HA 0.047 4.303 4.340 -0.139 0.000 0.289 58 Q C -1.574 174.349 176.000 -0.129 0.000 1.061 58 Q CA -1.160 54.555 55.803 -0.146 0.000 0.927 58 Q CB 0.383 29.022 28.738 -0.165 0.000 1.154 58 Q HN 0.254 nan 8.270 nan 0.000 0.378 59 P HA -0.172 nan 4.420 nan 0.000 0.220 59 P C 0.387 177.621 177.300 -0.110 0.000 1.148 59 P CA 1.257 64.300 63.100 -0.095 0.000 0.803 59 P CB 0.185 31.843 31.700 -0.072 0.000 0.782 60 D N -1.336 118.996 120.400 -0.113 0.000 2.363 60 D HA 0.128 4.685 4.640 -0.139 0.000 0.214 60 D C 0.410 176.587 176.300 -0.205 0.000 1.093 60 D CA -0.299 53.620 54.000 -0.136 0.000 0.837 60 D CB -0.391 40.352 40.800 -0.095 0.000 0.948 60 D HN -0.027 nan 8.370 nan 0.000 0.507 61 A N 0.432 123.130 122.820 -0.204 0.000 2.354 61 A HA 0.508 4.744 4.320 -0.139 0.000 0.269 61 A C -0.152 177.209 177.584 -0.371 0.000 1.109 61 A CA -0.475 51.401 52.037 -0.268 0.000 0.800 61 A CB 1.060 19.950 19.000 -0.183 0.000 1.045 61 A HN 0.084 nan 8.150 nan 0.000 0.489 62 V N 3.030 122.568 119.914 -0.627 0.000 2.448 62 V HA 0.365 4.402 4.120 -0.139 0.000 0.295 62 V C 0.172 176.027 176.094 -0.399 0.000 1.025 62 V CA -0.643 61.282 62.300 -0.624 0.000 0.859 62 V CB 1.486 32.663 31.823 -1.076 0.000 0.988 62 V HN 0.923 nan 8.190 nan 0.000 0.431 63 K N 5.272 125.561 120.400 -0.185 0.000 2.240 63 K HA 0.641 4.878 4.320 -0.139 0.000 0.271 63 K C -0.958 175.642 176.600 0.001 0.000 1.018 63 K CA -0.556 55.695 56.287 -0.060 0.000 0.874 63 K CB 0.992 33.463 32.500 -0.050 0.000 1.098 63 K HN 0.600 nan 8.250 nan 0.000 0.458 64 L N 5.818 127.083 121.223 0.070 0.000 2.399 64 L HA 0.304 4.561 4.340 -0.139 0.000 0.265 64 L C -1.523 175.379 176.870 0.054 0.000 1.089 64 L CA -2.264 52.629 54.840 0.088 0.000 0.802 64 L CB 0.984 43.129 42.059 0.143 0.000 1.180 64 L HN 0.586 nan 8.230 nan 0.000 0.454 65 P HA -0.183 nan 4.420 nan 0.000 0.217 65 P C 1.513 178.829 177.300 0.026 0.000 1.148 65 P CA 1.303 64.419 63.100 0.028 0.000 0.828 65 P CB 0.130 31.845 31.700 0.025 0.000 0.783 66 S N -2.014 113.706 115.700 0.034 0.000 2.442 66 S HA 0.026 4.412 4.470 -0.139 0.000 0.236 66 S C 1.833 176.446 174.600 0.023 0.000 1.007 66 S CA 1.291 59.505 58.200 0.024 0.000 0.965 66 S CB -1.195 62.023 63.200 0.030 0.000 0.773 66 S HN 0.316 nan 8.310 nan 0.000 0.504 67 G N 0.142 108.966 108.800 0.039 0.000 2.253 67 G HA2 -0.186 3.691 3.960 -0.139 0.000 0.209 67 G HA3 -0.186 3.691 3.960 -0.139 0.000 0.209 67 G C -0.114 174.836 174.900 0.083 0.000 0.997 67 G CA -0.122 45.005 45.100 0.045 0.000 0.640 67 G HN 0.690 nan 8.290 nan 0.000 0.496 68 L N 2.239 123.523 121.223 0.102 0.000 2.490 68 L HA 0.602 4.858 4.340 -0.139 0.000 0.274 68 L C 0.282 177.264 176.870 0.186 0.000 1.201 68 L CA -0.053 54.880 54.840 0.156 0.000 0.869 68 L CB 1.228 43.382 42.059 0.157 0.000 1.123 68 L HN 0.168 nan 8.230 nan 0.000 0.484 69 V N 6.392 126.446 119.914 0.233 0.000 2.555 69 V HA 0.589 4.625 4.120 -0.139 0.000 0.302 69 V C -0.332 175.948 176.094 0.309 0.000 1.038 69 V CA -0.471 61.956 62.300 0.211 0.000 0.887 69 V CB 1.302 33.246 31.823 0.202 0.000 0.991 69 V HN 0.730 nan 8.190 nan 0.000 0.434 70 F N 1.591 121.547 119.950 0.010 0.000 2.613 70 F HA 0.833 5.285 4.527 -0.125 0.000 0.314 70 F C -0.761 174.937 175.800 -0.171 0.000 1.075 70 F CA -0.998 56.928 58.000 -0.124 0.000 0.945 70 F CB 2.098 40.880 39.000 -0.363 0.000 1.310 70 F HN 0.426 nan 8.300 nan 0.000 0.467 71 Q N 1.947 121.724 119.800 -0.039 0.000 2.304 71 Q HA 0.473 4.729 4.340 -0.139 0.000 0.270 71 Q C -1.317 174.626 176.000 -0.094 0.000 1.035 71 Q CA -0.953 54.795 55.803 -0.092 0.000 0.781 71 Q CB 2.132 30.928 28.738 0.097 0.000 1.261 71 Q HN 0.804 nan 8.270 nan 0.000 0.444 72 R N 3.309 123.724 120.500 -0.141 0.000 2.340 72 R HA 0.287 4.543 4.340 -0.139 0.000 0.300 72 R C 0.565 176.909 176.300 0.073 0.000 1.069 72 R CA 0.131 56.205 56.100 -0.045 0.000 0.984 72 R CB 0.812 31.114 30.300 0.003 0.000 1.003 72 R HN 0.644 nan 8.270 nan 0.000 0.459 73 I N 0.914 121.579 120.570 0.158 0.000 2.810 73 I HA 0.155 4.242 4.170 -0.139 0.000 0.262 73 I C 0.612 176.798 176.117 0.115 0.000 1.131 73 I CA 0.345 61.717 61.300 0.120 0.000 1.453 73 I CB 0.419 38.492 38.000 0.121 0.000 1.161 73 I HN 0.576 nan 8.210 nan 0.000 0.444 74 A N 0.851 123.764 122.820 0.155 0.000 2.520 74 A HA 0.688 4.924 4.320 -0.139 0.000 0.298 74 A C -0.802 176.872 177.584 0.151 0.000 1.051 74 A CA -0.577 51.532 52.037 0.121 0.000 0.690 74 A CB 1.215 20.267 19.000 0.087 0.000 1.281 74 A HN 0.063 nan 8.150 nan 0.000 0.402 75 R N 1.006 121.575 120.500 0.114 0.000 2.229 75 R HA 0.510 4.766 4.340 -0.139 0.000 0.328 75 R C 0.572 176.912 176.300 0.067 0.000 1.009 75 R CA -0.069 56.099 56.100 0.113 0.000 0.864 75 R CB 1.784 32.145 30.300 0.101 0.000 1.085 75 R HN 0.856 nan 8.270 nan 0.000 0.453 76 G N 0.191 109.019 108.800 0.047 0.000 2.528 76 G HA2 0.129 4.005 3.960 -0.139 0.000 0.289 76 G HA3 0.129 4.005 3.960 -0.139 0.000 0.289 76 G C 0.179 175.086 174.900 0.012 0.000 1.192 76 G CA -0.526 44.582 45.100 0.015 0.000 0.921 76 G HN 0.525 nan 8.290 nan 0.000 0.512 77 S N -0.463 115.239 115.700 0.004 0.000 2.557 77 S HA 0.245 4.631 4.470 -0.139 0.000 0.223 77 S C 1.337 175.934 174.600 -0.005 0.000 0.969 77 S CA 0.035 58.237 58.200 0.004 0.000 0.927 77 S CB 0.169 63.372 63.200 0.006 0.000 0.806 77 S HN 0.929 nan 8.310 nan 0.000 0.489 78 G N 1.166 109.957 108.800 -0.017 0.000 2.554 78 G HA2 0.145 4.021 3.960 -0.139 0.000 0.238 78 G HA3 0.145 4.021 3.960 -0.139 0.000 0.238 78 G C 0.456 175.342 174.900 -0.022 0.000 1.259 78 G CA -0.238 44.847 45.100 -0.025 0.000 0.843 78 G HN 0.300 nan 8.290 nan 0.000 0.582 79 K N 0.120 120.506 120.400 -0.022 0.000 2.352 79 K HA 0.108 4.345 4.320 -0.139 0.000 0.194 79 K C 0.553 177.139 176.600 -0.024 0.000 1.038 79 K CA 0.373 56.650 56.287 -0.017 0.000 1.023 79 K CB 0.276 32.769 32.500 -0.013 0.000 0.840 79 K HN 0.247 nan 8.250 nan 0.000 0.519 80 R N 0.048 120.528 120.500 -0.034 0.000 2.673 80 R HA 0.424 4.681 4.340 -0.139 0.000 0.281 80 R C -1.077 175.186 176.300 -0.061 0.000 0.991 80 R CA -0.581 55.494 56.100 -0.040 0.000 0.896 80 R CB 1.884 32.164 30.300 -0.034 0.000 1.201 80 R HN -0.007 nan 8.270 nan 0.000 0.457 81 A N 3.821 126.599 122.820 -0.070 0.000 2.286 81 A HA 0.607 4.844 4.320 -0.139 0.000 0.286 81 A C -2.110 175.426 177.584 -0.081 0.000 1.097 81 A CA -1.498 50.480 52.037 -0.099 0.000 0.821 81 A CB 0.063 18.996 19.000 -0.113 0.000 1.076 81 A HN 0.365 nan 8.150 nan 0.000 0.490 82 P HA 0.279 nan 4.420 nan 0.000 0.271 82 P C -0.066 177.200 177.300 -0.057 0.000 1.218 82 P CA 0.194 63.254 63.100 -0.066 0.000 0.780 82 P CB 0.814 32.473 31.700 -0.069 0.000 0.901 83 A N 2.870 125.666 122.820 -0.040 0.000 2.327 83 A HA 0.079 4.315 4.320 -0.139 0.000 0.255 83 A C 1.508 179.075 177.584 -0.029 0.000 1.099 83 A CA -0.345 51.673 52.037 -0.032 0.000 0.801 83 A CB -0.529 18.457 19.000 -0.023 0.000 1.062 83 A HN 0.565 nan 8.150 nan 0.000 0.496 84 I N -0.415 120.141 120.570 -0.024 0.000 2.423 84 I HA -0.180 3.906 4.170 -0.139 0.000 0.254 84 I C 1.149 177.259 176.117 -0.011 0.000 1.151 84 I CA 2.324 63.612 61.300 -0.020 0.000 1.421 84 I CB -0.180 37.810 38.000 -0.018 0.000 1.079 84 I HN 0.699 nan 8.210 nan 0.000 0.431 85 D N -1.758 118.636 120.400 -0.009 0.000 2.440 85 D HA 0.082 4.638 4.640 -0.139 0.000 0.216 85 D C -0.022 176.276 176.300 -0.002 0.000 1.150 85 D CA -0.282 53.716 54.000 -0.003 0.000 0.832 85 D CB -0.653 40.144 40.800 -0.005 0.000 0.992 85 D HN 0.158 nan 8.370 nan 0.000 0.502 86 D N 1.275 121.671 120.400 -0.006 0.000 2.345 86 D HA 0.134 4.690 4.640 -0.139 0.000 0.247 86 D C 0.166 176.469 176.300 0.005 0.000 1.108 86 D CA -0.029 53.967 54.000 -0.007 0.000 0.894 86 D CB 1.263 42.052 40.800 -0.018 0.000 1.203 86 D HN 0.034 nan 8.370 nan 0.000 0.430 87 K N 1.525 121.926 120.400 0.002 0.000 2.349 87 K HA 0.260 4.496 4.320 -0.139 0.000 0.288 87 K C -0.562 176.043 176.600 0.010 0.000 1.058 87 K CA -0.303 55.990 56.287 0.009 0.000 0.953 87 K CB 0.585 33.081 32.500 -0.006 0.000 0.997 87 K HN 0.363 nan 8.250 nan 0.000 0.477 88 C N 2.786 122.109 119.300 0.038 0.000 2.411 88 C HA 0.300 4.676 4.460 -0.139 0.000 0.330 88 C C -0.153 174.861 174.990 0.041 0.000 1.224 88 C CA -1.122 57.917 59.018 0.035 0.000 1.770 88 C CB 0.862 28.632 27.740 0.049 0.000 2.297 88 C HN 0.658 nan 8.230 nan 0.000 0.507 89 E N 1.855 122.062 120.200 0.011 0.000 2.167 89 E HA 0.481 4.747 4.350 -0.139 0.000 0.284 89 E C -0.810 175.814 176.600 0.039 0.000 1.016 89 E CA -0.081 56.319 56.400 -0.001 0.000 0.817 89 E CB 1.334 31.012 29.700 -0.036 0.000 1.080 89 E HN 0.432 nan 8.360 nan 0.000 0.397 90 V N 3.930 123.913 119.914 0.115 0.000 2.588 90 V HA 0.178 4.214 4.120 -0.139 0.000 0.304 90 V C -0.407 175.856 176.094 0.282 0.000 1.042 90 V CA -0.866 61.567 62.300 0.222 0.000 0.877 90 V CB 1.844 33.911 31.823 0.407 0.000 0.996 90 V HN 0.595 nan 8.190 nan 0.000 0.425 91 H N 4.606 123.823 119.070 0.246 0.000 2.488 91 H HA 0.633 5.105 4.556 -0.140 0.000 0.322 91 H C -0.938 174.587 175.328 0.328 0.000 1.078 91 H CA -0.193 55.996 56.048 0.235 0.000 1.260 91 H CB 1.450 31.275 29.762 0.106 0.000 1.425 91 H HN 0.733 nan 8.280 nan 0.000 0.471 92 Y N -0.265 120.267 120.300 0.387 0.000 2.625 92 Y HA 0.575 5.040 4.550 -0.141 0.000 0.338 92 Y C -1.293 174.767 175.900 0.267 0.000 1.123 92 Y CA -1.024 57.272 58.100 0.327 0.000 1.046 92 Y CB 1.000 39.762 38.460 0.504 0.000 1.299 92 Y HN 0.326 nan 8.280 nan 0.000 0.464 93 T N 1.669 116.381 114.554 0.264 0.000 2.881 93 T HA 0.680 4.946 4.350 -0.139 0.000 0.290 93 T C -0.412 174.342 174.700 0.090 0.000 1.000 93 T CA -0.469 61.669 62.100 0.064 0.000 0.978 93 T CB 1.461 70.312 68.868 -0.029 0.000 0.997 93 T HN 1.122 nan 8.240 nan 0.000 0.443 94 G N 2.357 110.980 108.800 -0.294 0.000 2.417 94 G HA2 0.684 4.560 3.960 -0.139 0.000 0.320 94 G HA3 0.684 4.560 3.960 -0.139 0.000 0.320 94 G C -0.738 173.401 174.900 -1.269 0.000 1.204 94 G CA -0.693 43.723 45.100 -1.141 0.000 0.923 94 G HN 0.560 nan 8.290 nan 0.000 0.466 95 R N 1.347 121.486 120.500 -0.602 0.000 2.803 95 R HA 0.514 4.771 4.340 -0.139 0.000 0.276 95 R C 0.055 176.471 176.300 0.193 0.000 0.978 95 R CA -0.834 55.175 56.100 -0.153 0.000 0.939 95 R CB 2.187 32.460 30.300 -0.046 0.000 1.179 95 R HN 0.388 nan 8.270 nan 0.000 0.472 96 L N 2.258 123.603 121.223 0.202 0.000 2.479 96 L HA 0.258 4.514 4.340 -0.139 0.000 0.248 96 L C 2.052 178.829 176.870 -0.155 0.000 1.205 96 L CA -0.266 54.602 54.840 0.048 0.000 0.817 96 L CB 0.384 42.461 42.059 0.029 0.000 1.162 96 L HN 0.716 nan 8.230 nan 0.000 0.486 97 R N 0.367 120.615 120.500 -0.419 0.000 2.159 97 R HA -0.164 4.092 4.340 -0.139 0.000 0.237 97 R C 0.720 176.857 176.300 -0.272 0.000 1.131 97 R CA 1.687 57.272 56.100 -0.859 0.000 0.982 97 R CB -0.554 29.217 30.300 -0.882 0.000 0.868 97 R HN 0.794 nan 8.270 nan 0.000 0.453 98 D N -0.856 119.480 120.400 -0.107 0.000 2.340 98 D HA 0.106 4.662 4.640 -0.139 0.000 0.217 98 D C 1.125 177.443 176.300 0.031 0.000 1.081 98 D CA 0.522 54.520 54.000 -0.003 0.000 0.842 98 D CB 0.559 41.365 40.800 0.010 0.000 0.934 98 D HN 0.429 nan 8.370 nan 0.000 0.511 99 G N -0.169 108.651 108.800 0.032 0.000 2.213 99 G HA2 -0.257 3.619 3.960 -0.139 0.000 0.236 99 G HA3 -0.257 3.619 3.960 -0.139 0.000 0.236 99 G C 0.453 175.372 174.900 0.032 0.000 0.991 99 G CA 0.130 45.260 45.100 0.050 0.000 0.629 99 G HN 0.410 nan 8.290 nan 0.000 0.517 100 T N 2.001 116.577 114.554 0.036 0.000 2.831 100 T HA 0.379 4.646 4.350 -0.139 0.000 0.291 100 T C 0.767 175.493 174.700 0.043 0.000 0.981 100 T CA 0.230 62.357 62.100 0.044 0.000 1.174 100 T CB 1.673 70.577 68.868 0.060 0.000 0.929 100 T HN 0.462 nan 8.240 nan 0.000 0.532 101 V N 6.338 126.247 119.914 -0.009 0.000 2.470 101 V HA 0.130 4.166 4.120 -0.139 0.000 0.276 101 V C 0.855 176.928 176.094 -0.036 0.000 1.040 101 V CA 0.006 62.244 62.300 -0.105 0.000 1.008 101 V CB -0.084 31.676 31.823 -0.106 0.000 0.990 101 V HN 0.940 nan 8.190 nan 0.000 0.477 102 F N 1.229 121.172 119.950 -0.012 0.000 2.731 102 F HA 0.579 5.020 4.527 -0.143 0.000 0.298 102 F C 0.345 176.176 175.800 0.051 0.000 1.106 102 F CA -0.456 57.547 58.000 0.005 0.000 1.329 102 F CB 0.387 39.381 39.000 -0.011 0.000 1.100 102 F HN 0.472 nan 8.300 nan 0.000 0.592 103 D N -0.155 120.101 120.400 -0.240 0.000 2.745 103 D HA 0.405 4.962 4.640 -0.139 0.000 0.221 103 D C -1.645 174.578 176.300 -0.128 0.000 1.237 103 D CA -0.237 53.765 54.000 0.004 0.000 0.781 103 D CB 2.131 43.126 40.800 0.324 0.000 1.575 103 D HN 0.014 nan 8.370 nan 0.000 0.482 104 S N 1.188 116.789 115.700 -0.165 0.000 2.605 104 S HA 0.363 4.749 4.470 -0.139 0.000 0.279 104 S C 0.689 175.085 174.600 -0.340 0.000 1.166 104 S CA 0.164 58.155 58.200 -0.349 0.000 0.975 104 S CB 0.783 63.867 63.200 -0.194 0.000 1.111 104 S HN 0.472 nan 8.310 nan 0.000 0.465 105 S N 4.716 120.088 115.700 -0.547 0.000 2.428 105 S HA -0.019 4.367 4.470 -0.139 0.000 0.230 105 S C 1.645 176.280 174.600 0.058 0.000 1.014 105 S CA 0.223 58.343 58.200 -0.135 0.000 0.957 105 S CB -0.337 62.875 63.200 0.020 0.000 0.784 105 S HN 0.775 nan 8.310 nan 0.000 0.499 106 R N 1.320 121.794 120.500 -0.044 0.000 2.115 106 R HA 0.040 4.296 4.340 -0.139 0.000 0.230 106 R C 2.209 178.477 176.300 -0.055 0.000 1.111 106 R CA 1.432 57.467 56.100 -0.108 0.000 0.976 106 R CB -0.331 29.836 30.300 -0.223 0.000 0.870 106 R HN 0.612 nan 8.270 nan 0.000 0.445 107 E N 0.440 120.605 120.200 -0.059 0.000 2.268 107 E HA -0.126 4.141 4.350 -0.139 0.000 0.195 107 E C 1.679 178.272 176.600 -0.011 0.000 0.995 107 E CA 0.668 57.046 56.400 -0.036 0.000 0.836 107 E CB 0.105 29.780 29.700 -0.040 0.000 0.763 107 E HN 0.303 nan 8.360 nan 0.000 0.491 108 R N -0.600 119.901 120.500 0.002 0.000 2.297 108 R HA 0.071 4.328 4.340 -0.139 0.000 0.197 108 R C 1.224 177.547 176.300 0.038 0.000 0.943 108 R CA 0.520 56.631 56.100 0.019 0.000 1.038 108 R CB 0.505 30.817 30.300 0.020 0.000 0.957 108 R HN 0.180 nan 8.270 nan 0.000 0.484 109 G N 2.455 111.291 108.800 0.060 0.000 2.153 109 G HA2 -0.325 3.551 3.960 -0.139 0.000 0.252 109 G HA3 -0.325 3.551 3.960 -0.139 0.000 0.252 109 G C -0.143 174.828 174.900 0.119 0.000 0.994 109 G CA 0.919 46.064 45.100 0.074 0.000 0.698 109 G HN 0.424 nan 8.290 nan 0.000 0.521 110 K N -1.503 118.989 120.400 0.153 0.000 2.587 110 K HA 0.595 4.832 4.320 -0.139 0.000 0.276 110 K C -3.535 172.999 176.600 -0.111 0.000 0.956 110 K CA -2.036 54.288 56.287 0.062 0.000 0.857 110 K CB 1.848 34.350 32.500 0.002 0.000 1.431 110 K HN -0.041 nan 8.250 nan 0.000 0.420 111 P HA 0.137 nan 4.420 nan 0.000 0.271 111 P C -0.738 176.457 177.300 -0.174 0.000 1.233 111 P CA -0.099 62.681 63.100 -0.532 0.000 0.789 111 P CB 0.525 31.952 31.700 -0.455 0.000 0.951 112 T N 0.743 115.259 114.554 -0.063 0.000 2.888 112 T HA 0.402 4.668 4.350 -0.139 0.000 0.284 112 T C -0.303 174.215 174.700 -0.303 0.000 1.017 112 T CA -0.402 61.596 62.100 -0.170 0.000 1.022 112 T CB 0.603 69.380 68.868 -0.151 0.000 1.013 112 T HN 0.197 nan 8.240 nan 0.000 0.465 113 T N 3.452 117.770 114.554 -0.393 0.000 2.771 113 T HA 0.588 4.854 4.350 -0.139 0.000 0.291 113 T C -0.893 173.524 174.700 -0.472 0.000 0.954 113 T CA -0.180 61.744 62.100 -0.293 0.000 1.045 113 T CB -0.124 68.645 68.868 -0.165 0.000 0.917 113 T HN 0.307 nan 8.240 nan 0.000 0.484 114 F N 1.489 121.453 119.950 0.023 0.000 2.565 114 F HA 0.517 4.961 4.527 -0.137 0.000 0.313 114 F C 0.583 176.385 175.800 0.003 0.000 1.091 114 F CA -1.268 56.738 58.000 0.011 0.000 0.915 114 F CB 1.792 40.822 39.000 0.049 0.000 1.208 114 F HN 0.256 nan 8.300 nan 0.000 0.453 115 R N 2.724 123.340 120.500 0.195 0.000 2.404 115 R HA 0.327 4.583 4.340 -0.139 0.000 0.291 115 R C -1.973 174.381 176.300 0.090 0.000 1.025 115 R CA -1.567 54.596 56.100 0.104 0.000 0.991 115 R CB 0.841 31.173 30.300 0.054 0.000 1.053 115 R HN 0.274 nan 8.270 nan 0.000 0.479 116 P HA -0.214 nan 4.420 nan 0.000 0.217 116 P C 0.222 177.521 177.300 -0.002 0.000 1.148 116 P CA 1.386 64.494 63.100 0.014 0.000 0.828 116 P CB 0.001 31.690 31.700 -0.017 0.000 0.783 117 N N -0.772 117.928 118.700 0.001 0.000 2.521 117 N HA -0.051 4.605 4.740 -0.139 0.000 0.188 117 N C 1.155 176.658 175.510 -0.012 0.000 1.146 117 N CA 0.210 53.254 53.050 -0.010 0.000 0.893 117 N CB -0.268 38.214 38.487 -0.007 0.000 0.975 117 N HN 0.224 nan 8.380 nan 0.000 0.451 118 E N 0.535 120.735 120.200 -0.001 0.000 2.415 118 E HA 0.033 4.299 4.350 -0.139 0.000 0.197 118 E C 0.611 177.178 176.600 -0.055 0.000 1.007 118 E CA -0.007 56.396 56.400 0.005 0.000 0.890 118 E CB 0.781 30.524 29.700 0.071 0.000 0.891 118 E HN 0.333 nan 8.360 nan 0.000 0.496 119 V N -0.561 119.275 119.914 -0.130 0.000 3.234 119 V HA 0.412 4.449 4.120 -0.139 0.000 0.317 119 V C 0.551 176.481 176.094 -0.274 0.000 1.147 119 V CA -1.427 60.686 62.300 -0.312 0.000 1.037 119 V CB 1.013 32.506 31.823 -0.550 0.000 1.148 119 V HN 0.105 nan 8.190 nan 0.000 0.455 120 I N -1.379 118.947 120.570 -0.407 0.000 2.993 120 I HA 0.217 4.304 4.170 -0.139 0.000 0.286 120 I C 1.447 177.463 176.117 -0.169 0.000 1.215 120 I CA -0.143 60.957 61.300 -0.334 0.000 1.393 120 I CB 0.069 37.769 38.000 -0.500 0.000 1.371 120 I HN 0.677 nan 8.210 nan 0.000 0.602 121 K N 3.396 123.719 120.400 -0.129 0.000 2.074 121 K HA -0.143 4.094 4.320 -0.139 0.000 0.209 121 K C 1.985 178.575 176.600 -0.016 0.000 1.048 121 K CA 1.917 58.165 56.287 -0.064 0.000 0.926 121 K CB -0.555 31.908 32.500 -0.062 0.000 0.713 121 K HN 1.002 nan 8.250 nan 0.000 0.444 122 G N 0.234 109.040 108.800 0.010 0.000 2.422 122 G HA2 -0.233 3.643 3.960 -0.139 0.000 0.218 122 G HA3 -0.233 3.643 3.960 -0.139 0.000 0.218 122 G C 0.967 175.904 174.900 0.061 0.000 1.146 122 G CA 0.562 45.700 45.100 0.063 0.000 0.769 122 G HN 0.294 nan 8.290 nan 0.000 0.547 123 W N 1.363 122.514 121.300 -0.248 0.000 2.381 123 W HA 0.037 4.613 4.660 -0.141 0.000 0.301 123 W C 3.016 179.389 176.519 -0.244 0.000 1.205 123 W CA 1.717 58.867 57.345 -0.325 0.000 1.285 123 W CB -0.876 28.286 29.460 -0.496 0.000 1.133 123 W HN 0.093 nan 8.180 nan 0.000 0.521 124 T N -0.350 114.227 114.554 0.038 0.000 2.720 124 T HA -0.285 3.981 4.350 -0.139 0.000 0.268 124 T C 1.558 176.232 174.700 -0.044 0.000 1.037 124 T CA 1.868 63.958 62.100 -0.017 0.000 1.144 124 T CB -0.353 68.500 68.868 -0.026 0.000 0.864 124 T HN 0.271 nan 8.240 nan 0.000 0.444 125 E N 0.668 120.849 120.200 -0.033 0.000 2.047 125 E HA -0.094 4.173 4.350 -0.139 0.000 0.191 125 E C 2.456 179.014 176.600 -0.071 0.000 0.987 125 E CA 0.956 57.336 56.400 -0.032 0.000 0.799 125 E CB -0.198 29.505 29.700 0.005 0.000 0.752 125 E HN 0.468 nan 8.360 nan 0.000 0.449 126 A N 0.995 123.754 122.820 -0.101 0.000 1.873 126 A HA -0.140 4.096 4.320 -0.139 0.000 0.215 126 A C 2.206 179.564 177.584 -0.377 0.000 1.186 126 A CA 1.049 52.977 52.037 -0.182 0.000 0.616 126 A CB -0.700 18.187 19.000 -0.188 0.000 0.823 126 A HN 0.298 nan 8.150 nan 0.000 0.442 127 L N -0.732 120.291 121.223 -0.334 0.000 2.083 127 L HA -0.238 4.019 4.340 -0.139 0.000 0.209 127 L C 2.560 179.259 176.870 -0.285 0.000 1.083 127 L CA 1.377 56.007 54.840 -0.350 0.000 0.752 127 L CB -0.453 41.469 42.059 -0.228 0.000 0.899 127 L HN 0.490 nan 8.230 nan 0.000 0.433 128 Q N -0.370 119.313 119.800 -0.196 0.000 2.515 128 Q HA -0.025 4.231 4.340 -0.139 0.000 0.212 128 Q C 1.274 177.180 176.000 -0.156 0.000 0.970 128 Q CA 0.511 56.227 55.803 -0.144 0.000 0.941 128 Q CB 0.219 28.904 28.738 -0.087 0.000 0.998 128 Q HN 0.553 nan 8.270 nan 0.000 0.518 129 L N -0.472 120.606 121.223 -0.240 0.000 2.959 129 L HA 0.317 4.573 4.340 -0.139 0.000 0.259 129 L C -0.103 176.511 176.870 -0.427 0.000 1.185 129 L CA -0.147 54.564 54.840 -0.216 0.000 0.998 129 L CB 0.520 42.534 42.059 -0.075 0.000 1.337 129 L HN 0.139 nan 8.230 nan 0.000 0.555 130 M N 0.801 120.071 119.600 -0.550 0.000 2.456 130 M HA 0.454 4.850 4.480 -0.139 0.000 0.324 130 M C -0.300 175.788 176.300 -0.353 0.000 1.124 130 M CA -0.410 54.497 55.300 -0.656 0.000 0.959 130 M CB 2.419 34.474 32.600 -0.909 0.000 1.692 130 M HN 0.067 nan 8.290 nan 0.000 0.444 131 R N 0.827 121.164 120.500 -0.272 0.000 2.856 131 R HA 0.487 4.743 4.340 -0.139 0.000 0.258 131 R C -0.547 175.667 176.300 -0.144 0.000 1.066 131 R CA -0.880 55.124 56.100 -0.160 0.000 1.045 131 R CB 1.093 31.337 30.300 -0.093 0.000 1.178 131 R HN 0.739 nan 8.270 nan 0.000 0.499 132 E N 0.008 120.150 120.200 -0.095 0.000 2.558 132 E HA 0.019 4.285 4.350 -0.139 0.000 0.255 132 E C 0.387 176.953 176.600 -0.056 0.000 0.968 132 E CA 1.516 57.873 56.400 -0.071 0.000 0.939 132 E CB -0.051 29.622 29.700 -0.045 0.000 0.921 132 E HN 0.844 nan 8.360 nan 0.000 0.477 133 G N 4.054 112.824 108.800 -0.051 0.000 2.217 133 G HA2 -0.232 3.644 3.960 -0.139 0.000 0.246 133 G HA3 -0.232 3.644 3.960 -0.139 0.000 0.246 133 G C -0.150 174.733 174.900 -0.028 0.000 0.990 133 G CA 0.108 45.193 45.100 -0.024 0.000 0.627 133 G HN 0.668 nan 8.290 nan 0.000 0.522 134 D N 0.507 120.856 120.400 -0.083 0.000 2.414 134 D HA 0.482 5.038 4.640 -0.139 0.000 0.242 134 D C 0.672 176.914 176.300 -0.096 0.000 1.129 134 D CA 0.357 54.298 54.000 -0.097 0.000 0.885 134 D CB 0.837 41.460 40.800 -0.295 0.000 1.198 134 D HN 0.480 nan 8.370 nan 0.000 0.437 135 R N 2.125 122.662 120.500 0.062 0.000 2.502 135 R HA 0.343 4.599 4.340 -0.139 0.000 0.300 135 R C -1.562 174.954 176.300 0.359 0.000 0.984 135 R CA -0.741 55.423 56.100 0.107 0.000 0.882 135 R CB 0.988 31.345 30.300 0.093 0.000 1.180 135 R HN 0.288 nan 8.270 nan 0.000 0.444 136 W N 2.739 124.010 121.300 -0.048 0.000 2.844 136 W HA 0.485 5.069 4.660 -0.127 0.000 0.340 136 W C -0.231 176.257 176.519 -0.052 0.000 1.093 136 W CA -1.101 56.228 57.345 -0.027 0.000 1.212 136 W CB 1.431 30.840 29.460 -0.084 0.000 1.422 136 W HN 0.381 nan 8.180 nan 0.000 0.515 137 R N 2.639 123.227 120.500 0.148 0.000 2.221 137 R HA 0.582 4.839 4.340 -0.139 0.000 0.327 137 R C -0.724 175.452 176.300 -0.206 0.000 1.033 137 R CA -0.342 55.713 56.100 -0.075 0.000 0.887 137 R CB 0.410 30.632 30.300 -0.130 0.000 1.057 137 R HN 0.491 nan 8.270 nan 0.000 0.455 138 L N 5.340 126.424 121.223 -0.232 0.000 2.317 138 L HA 0.481 4.737 4.340 -0.139 0.000 0.281 138 L C -0.898 175.747 176.870 -0.376 0.000 1.024 138 L CA -0.722 54.034 54.840 -0.139 0.000 0.810 138 L CB 1.231 43.321 42.059 0.052 0.000 1.240 138 L HN 0.529 nan 8.230 nan 0.000 0.427 139 F N 3.730 123.830 119.950 0.249 0.000 2.375 139 F HA 0.515 4.999 4.527 -0.072 0.000 0.361 139 F C 0.117 176.074 175.800 0.263 0.000 1.117 139 F CA -0.490 57.672 58.000 0.269 0.000 1.037 139 F CB 1.044 40.124 39.000 0.133 0.000 1.192 139 F HN 0.197 nan 8.300 nan 0.000 0.452 140 I N 6.001 126.836 120.570 0.442 0.000 2.355 140 I HA 0.320 4.406 4.170 -0.139 0.000 0.288 140 I C -2.272 174.021 176.117 0.293 0.000 0.999 140 I CA -2.249 59.249 61.300 0.330 0.000 1.163 140 I CB 1.684 39.896 38.000 0.354 0.000 1.316 140 I HN 0.267 nan 8.210 nan 0.000 0.454 141 P HA -0.004 nan 4.420 nan 0.000 0.274 141 P C 0.302 177.671 177.300 0.115 0.000 1.237 141 P CA -0.103 63.104 63.100 0.179 0.000 0.793 141 P CB 0.504 32.253 31.700 0.082 0.000 0.977 142 Y N 1.267 121.649 120.300 0.137 0.000 2.207 142 Y HA -0.225 4.238 4.550 -0.145 0.000 0.287 142 Y C 1.673 177.605 175.900 0.054 0.000 1.156 142 Y CA 1.937 60.096 58.100 0.099 0.000 1.182 142 Y CB -1.749 36.780 38.460 0.116 0.000 0.979 142 Y HN 0.279 nan 8.280 nan 0.000 0.521 143 D N 0.816 120.782 120.400 -0.724 0.000 2.310 143 D HA -0.132 4.425 4.640 -0.139 0.000 0.212 143 D C 1.280 177.460 176.300 -0.198 0.000 0.965 143 D CA 0.921 54.623 54.000 -0.497 0.000 0.879 143 D CB -0.398 40.059 40.800 -0.572 0.000 0.921 143 D HN 0.555 nan 8.370 nan 0.000 0.510 144 L N -0.401 120.745 121.223 -0.129 0.000 2.769 144 L HA 0.442 4.698 4.340 -0.139 0.000 0.240 144 L C 1.275 178.102 176.870 -0.073 0.000 1.163 144 L CA -0.315 54.483 54.840 -0.069 0.000 0.962 144 L CB 0.409 42.458 42.059 -0.016 0.000 1.258 144 L HN 0.032 nan 8.230 nan 0.000 0.513 145 A N -0.994 121.777 122.820 -0.082 0.000 2.834 145 A HA 0.324 4.560 4.320 -0.139 0.000 0.205 145 A C 0.331 177.713 177.584 -0.338 0.000 1.761 145 A CA -0.009 51.919 52.037 -0.182 0.000 1.709 145 A CB -0.171 18.850 19.000 0.034 0.000 1.488 145 A HN 0.118 nan 8.150 nan 0.000 0.457 146 Y N 0.822 121.134 120.300 0.020 0.000 2.507 146 Y HA 0.417 4.882 4.550 -0.141 0.000 0.254 146 Y C 1.667 177.560 175.900 -0.011 0.000 1.171 146 Y CA 0.203 58.291 58.100 -0.019 0.000 1.238 146 Y CB -0.028 38.394 38.460 -0.062 0.000 1.148 146 Y HN 0.986 nan 8.280 nan 0.000 0.525 147 G N 0.360 109.252 108.800 0.152 0.000 2.564 147 G HA2 -0.344 3.533 3.960 -0.139 0.000 0.273 147 G HA3 -0.344 3.533 3.960 -0.139 0.000 0.273 147 G C 1.008 175.886 174.900 -0.037 0.000 1.242 147 G CA 0.262 45.464 45.100 0.171 0.000 0.951 147 G HN 0.052 nan 8.290 nan 0.000 0.564 148 V N 0.219 120.024 119.914 -0.181 0.000 2.427 148 V HA -0.095 3.941 4.120 -0.139 0.000 0.248 148 V C 3.042 178.933 176.094 -0.339 0.000 1.051 148 V CA 3.058 65.034 62.300 -0.540 0.000 1.048 148 V CB -0.795 30.857 31.823 -0.285 0.000 0.666 148 V HN 0.847 nan 8.190 nan 0.000 0.456 149 T N -1.007 113.460 114.554 -0.145 0.000 2.978 149 T HA 0.362 4.628 4.350 -0.139 0.000 0.262 149 T C 0.977 175.629 174.700 -0.080 0.000 1.063 149 T CA 1.098 63.146 62.100 -0.088 0.000 1.140 149 T CB -0.085 68.759 68.868 -0.039 0.000 0.886 149 T HN 0.876 nan 8.240 nan 0.000 0.470 150 G N -0.016 108.752 108.800 -0.053 0.000 2.757 150 G HA2 0.028 3.905 3.960 -0.139 0.000 0.638 150 G HA3 0.028 3.905 3.960 -0.139 0.000 0.638 150 G C 0.694 175.539 174.900 -0.091 0.000 1.344 150 G CA -0.394 44.678 45.100 -0.047 0.000 0.855 150 G HN 0.373 nan 8.290 nan 0.000 0.537 151 G N -0.745 107.879 108.800 -0.293 0.000 2.679 151 G HA2 0.456 4.332 3.960 -0.139 0.000 0.212 151 G HA3 0.456 4.332 3.960 -0.139 0.000 0.212 151 G C 1.905 176.639 174.900 -0.276 0.000 1.137 151 G CA 1.798 46.576 45.100 -0.538 0.000 0.787 151 G HN 2.713 nan 8.290 nan 0.000 0.534 152 G N -1.617 107.080 108.800 -0.170 0.000 2.199 152 G HA2 -0.050 3.826 3.960 -0.139 0.000 0.254 152 G HA3 -0.050 3.826 3.960 -0.139 0.000 0.254 152 G C 0.889 175.730 174.900 -0.097 0.000 0.982 152 G CA 0.904 45.940 45.100 -0.107 0.000 0.632 152 G HN 1.257 nan 8.290 nan 0.000 0.529 153 G N -0.111 108.613 108.800 -0.127 0.000 2.506 153 G HA2 0.516 4.393 3.960 -0.139 0.000 0.188 153 G HA3 0.516 4.393 3.960 -0.139 0.000 0.188 153 G C 1.324 176.174 174.900 -0.084 0.000 1.780 153 G CA 0.646 45.692 45.100 -0.090 0.000 0.727 153 G HN 0.990 nan 8.290 nan 0.000 0.784 154 M N 0.185 119.727 119.600 -0.096 0.000 2.383 154 M HA 0.548 4.944 4.480 -0.139 0.000 0.247 154 M C -0.469 175.760 176.300 -0.119 0.000 1.117 154 M CA 0.325 55.586 55.300 -0.066 0.000 0.995 154 M CB 0.319 32.914 32.600 -0.008 0.000 1.480 154 M HN -0.043 nan 8.290 nan 0.000 0.485 155 I N 4.364 124.810 120.570 -0.206 0.000 2.371 155 I HA 0.412 4.499 4.170 -0.139 0.000 0.282 155 I C -2.266 173.761 176.117 -0.150 0.000 1.031 155 I CA -2.070 59.086 61.300 -0.240 0.000 1.180 155 I CB 1.054 38.801 38.000 -0.422 0.000 1.336 155 I HN 0.023 nan 8.210 nan 0.000 0.467 156 P HA 0.292 nan 4.420 nan 0.000 0.274 156 P C -2.606 174.665 177.300 -0.048 0.000 1.256 156 P CA -1.825 61.244 63.100 -0.051 0.000 0.795 156 P CB -0.369 31.323 31.700 -0.013 0.000 1.038 157 P HA -0.103 nan 4.420 nan 0.000 0.264 157 P C -0.550 176.705 177.300 -0.075 0.000 1.173 157 P CA 0.942 63.959 63.100 -0.140 0.000 0.761 157 P CB -0.492 31.169 31.700 -0.065 0.000 0.794 158 Y N -0.979 119.214 120.300 -0.179 0.000 3.589 158 Y HA -0.215 4.250 4.550 -0.141 0.000 0.218 158 Y C 0.273 176.098 175.900 -0.126 0.000 1.234 158 Y CA 0.535 58.379 58.100 -0.426 0.000 1.576 158 Y CB -2.664 35.471 38.460 -0.542 0.000 1.487 158 Y HN 0.143 nan 8.280 nan 0.000 0.616 159 S N 2.298 118.066 115.700 0.113 0.000 2.438 159 S HA 0.414 4.800 4.470 -0.139 0.000 0.293 159 S C -1.862 172.849 174.600 0.185 0.000 1.141 159 S CA -1.208 57.051 58.200 0.099 0.000 1.080 159 S CB 1.382 64.595 63.200 0.023 0.000 0.978 159 S HN 0.093 nan 8.310 nan 0.000 0.479 160 P HA 0.340 nan 4.420 nan 0.000 0.274 160 P C -1.076 176.336 177.300 0.186 0.000 1.237 160 P CA -0.475 62.776 63.100 0.251 0.000 0.793 160 P CB 0.687 32.593 31.700 0.343 0.000 0.977 161 L N 0.637 122.043 121.223 0.305 0.000 2.362 161 L HA 0.502 4.758 4.340 -0.139 0.000 0.271 161 L C 0.511 177.619 176.870 0.398 0.000 1.002 161 L CA -0.784 54.238 54.840 0.303 0.000 0.818 161 L CB 2.197 44.497 42.059 0.401 0.000 1.298 161 L HN 0.404 nan 8.230 nan 0.000 0.420 162 E N 2.046 122.404 120.200 0.263 0.000 2.158 162 E HA 0.542 4.808 4.350 -0.139 0.000 0.271 162 E C -1.805 174.795 176.600 0.001 0.000 0.911 162 E CA -0.487 56.060 56.400 0.245 0.000 0.767 162 E CB 1.256 31.203 29.700 0.411 0.000 1.120 162 E HN 0.337 nan 8.360 nan 0.000 0.405 163 F N 2.158 122.163 119.950 0.092 0.000 2.532 163 F HA 0.246 4.687 4.527 -0.143 0.000 0.321 163 F C -0.022 175.779 175.800 0.002 0.000 1.089 163 F CA -0.964 57.110 58.000 0.123 0.000 0.926 163 F CB 1.795 40.935 39.000 0.234 0.000 1.168 163 F HN 0.359 nan 8.300 nan 0.000 0.459 164 D N 2.833 123.376 120.400 0.238 0.000 2.412 164 D HA 0.392 4.948 4.640 -0.139 0.000 0.224 164 D C -1.291 175.118 176.300 0.182 0.000 1.093 164 D CA -0.056 54.034 54.000 0.150 0.000 0.850 164 D CB 1.260 42.125 40.800 0.108 0.000 1.046 164 D HN 0.208 nan 8.370 nan 0.000 0.507 165 V N 4.505 124.460 119.914 0.067 0.000 2.378 165 V HA 0.310 4.346 4.120 -0.139 0.000 0.288 165 V C 0.173 176.237 176.094 -0.049 0.000 1.016 165 V CA -0.869 61.392 62.300 -0.065 0.000 0.840 165 V CB 1.512 33.066 31.823 -0.447 0.000 0.994 165 V HN 0.489 nan 8.190 nan 0.000 0.431 166 E N 4.102 124.320 120.200 0.029 0.000 2.133 166 E HA 0.425 4.691 4.350 -0.139 0.000 0.274 166 E C -1.199 175.389 176.600 -0.020 0.000 0.930 166 E CA -0.930 55.480 56.400 0.016 0.000 0.770 166 E CB 1.654 31.411 29.700 0.096 0.000 1.104 166 E HN 0.579 nan 8.360 nan 0.000 0.403 167 L N 7.011 128.168 121.223 -0.110 0.000 2.312 167 L HA 0.258 4.515 4.340 -0.139 0.000 0.287 167 L C 0.224 177.061 176.870 -0.056 0.000 1.091 167 L CA 0.470 55.242 54.840 -0.113 0.000 0.846 167 L CB 0.267 42.200 42.059 -0.209 0.000 1.219 167 L HN 0.789 nan 8.230 nan 0.000 0.439 168 I N 2.048 122.609 120.570 -0.016 0.000 2.339 168 I HA 0.005 4.091 4.170 -0.139 0.000 0.245 168 I C 0.722 176.828 176.117 -0.018 0.000 1.096 168 I CA 0.923 62.222 61.300 -0.003 0.000 1.408 168 I CB -0.106 37.900 38.000 0.010 0.000 1.092 168 I HN 0.791 nan 8.210 nan 0.000 0.423 169 S N -0.328 115.357 115.700 -0.025 0.000 2.611 169 S HA 0.642 5.028 4.470 -0.139 0.000 0.268 169 S C -1.031 173.551 174.600 -0.030 0.000 1.156 169 S CA -0.944 57.240 58.200 -0.028 0.000 0.817 169 S CB 1.762 64.950 63.200 -0.021 0.000 1.122 169 S HN 0.048 nan 8.310 nan 0.000 0.466 170 I N 0.905 121.457 120.570 -0.030 0.000 2.582 170 I HA 0.466 4.552 4.170 -0.139 0.000 0.292 170 I C -0.257 175.846 176.117 -0.023 0.000 1.066 170 I CA -0.862 60.421 61.300 -0.029 0.000 1.053 170 I CB 2.192 40.169 38.000 -0.038 0.000 1.241 170 I HN 0.792 nan 8.210 nan 0.000 0.421 171 K N 5.123 125.512 120.400 -0.020 0.000 2.472 171 K HA -0.071 4.165 4.320 -0.139 0.000 0.280 171 K C 0.051 176.640 176.600 -0.018 0.000 1.028 171 K CA 0.682 56.958 56.287 -0.018 0.000 1.045 171 K CB 0.221 32.711 32.500 -0.016 0.000 0.902 171 K HN 0.702 nan 8.250 nan 0.000 0.478 172 D N 2.850 123.240 120.400 -0.016 0.000 3.076 172 D HA -0.188 4.368 4.640 -0.139 0.000 0.218 172 D C 0.646 176.936 176.300 -0.017 0.000 1.156 172 D CA 1.552 55.543 54.000 -0.015 0.000 0.921 172 D CB -1.181 39.610 40.800 -0.014 0.000 1.113 172 D HN 1.042 nan 8.370 nan 0.000 0.418 173 G N -0.997 107.791 108.800 -0.020 0.000 2.184 173 G HA2 0.071 3.947 3.960 -0.139 0.000 0.264 173 G HA3 0.071 3.947 3.960 -0.139 0.000 0.264 173 G C 0.693 175.577 174.900 -0.027 0.000 0.975 173 G CA 0.899 45.985 45.100 -0.022 0.000 0.642 173 G HN 1.597 nan 8.290 nan 0.000 0.536 174 G N -1.239 107.544 108.800 -0.027 0.000 3.067 174 G HA2 0.316 4.193 3.960 -0.139 0.000 0.686 174 G HA3 0.316 4.193 3.960 -0.139 0.000 0.686 174 G C -0.157 174.726 174.900 -0.028 0.000 1.119 174 G CA 0.314 45.394 45.100 -0.033 0.000 0.790 174 G HN 0.809 nan 8.290 nan 0.000 0.605 175 K N 1.361 121.745 120.400 -0.027 0.000 2.506 175 K HA 0.289 4.525 4.320 -0.139 0.000 0.204 175 K C 1.383 177.968 176.600 -0.025 0.000 1.045 175 K CA 0.330 56.604 56.287 -0.023 0.000 1.074 175 K CB 1.394 33.883 32.500 -0.018 0.000 0.842 175 K HN 0.775 nan 8.250 nan 0.000 0.514 176 G N 0.872 109.653 108.800 -0.032 0.000 2.773 176 G HA2 0.245 4.122 3.960 -0.139 0.000 0.186 176 G HA3 0.245 4.122 3.960 -0.139 0.000 0.186 176 G C -0.140 174.741 174.900 -0.031 0.000 1.411 176 G CA -0.569 44.511 45.100 -0.034 0.000 1.054 176 G HN 0.074 nan 8.290 nan 0.000 0.579 177 R N -0.014 120.465 120.500 -0.034 0.000 2.756 177 R HA 0.273 4.529 4.340 -0.139 0.000 0.264 177 R C 0.687 176.972 176.300 -0.026 0.000 1.026 177 R CA 0.458 56.542 56.100 -0.027 0.000 1.121 177 R CB 0.201 30.485 30.300 -0.027 0.000 0.999 177 R HN 0.635 nan 8.270 nan 0.000 0.449 178 T N -1.337 113.208 114.554 -0.016 0.000 2.882 178 T HA 0.268 4.535 4.350 -0.139 0.000 0.287 178 T C 1.423 176.116 174.700 -0.011 0.000 1.014 178 T CA -0.377 61.714 62.100 -0.014 0.000 1.049 178 T CB 1.567 70.431 68.868 -0.007 0.000 1.001 178 T HN 0.608 nan 8.240 nan 0.000 0.525 179 A N 1.083 123.897 122.820 -0.009 0.000 1.917 179 A HA -0.139 4.097 4.320 -0.139 0.000 0.219 179 A C 2.156 179.747 177.584 0.012 0.000 1.182 179 A CA 1.974 54.011 52.037 -0.000 0.000 0.633 179 A CB -1.071 17.930 19.000 0.002 0.000 0.819 179 A HN 0.923 nan 8.150 nan 0.000 0.448 180 E N -0.029 120.177 120.200 0.010 0.000 2.106 180 E HA -0.128 4.138 4.350 -0.139 0.000 0.192 180 E C 1.936 178.546 176.600 0.016 0.000 0.984 180 E CA 1.424 57.833 56.400 0.014 0.000 0.806 180 E CB -0.254 29.452 29.700 0.010 0.000 0.750 180 E HN 0.777 nan 8.360 nan 0.000 0.458 181 E N 0.043 120.250 120.200 0.011 0.000 2.051 181 E HA -0.150 4.116 4.350 -0.139 0.000 0.192 181 E C 2.100 178.711 176.600 0.019 0.000 0.991 181 E CA 1.255 57.662 56.400 0.011 0.000 0.799 181 E CB -0.044 29.658 29.700 0.003 0.000 0.748 181 E HN 0.045 nan 8.360 nan 0.000 0.449 182 V N 2.035 121.959 119.914 0.017 0.000 2.282 182 V HA -0.286 3.750 4.120 -0.139 0.000 0.249 182 V C 1.757 177.887 176.094 0.061 0.000 1.057 182 V CA 2.083 64.402 62.300 0.032 0.000 1.032 182 V CB -0.459 31.375 31.823 0.017 0.000 0.645 182 V HN 0.234 nan 8.190 nan 0.000 0.447 183 D N -0.704 119.730 120.400 0.057 0.000 2.178 183 D HA -0.154 4.402 4.640 -0.139 0.000 0.201 183 D C 2.209 178.544 176.300 0.059 0.000 0.980 183 D CA 1.229 55.271 54.000 0.069 0.000 0.842 183 D CB -0.075 40.758 40.800 0.056 0.000 0.948 183 D HN 0.492 nan 8.370 nan 0.000 0.472 184 E N 0.579 120.805 120.200 0.044 0.000 2.107 184 E HA -0.040 4.227 4.350 -0.139 0.000 0.191 184 E C 2.121 178.747 176.600 0.044 0.000 0.982 184 E CA 0.445 56.868 56.400 0.037 0.000 0.809 184 E CB -0.260 29.455 29.700 0.026 0.000 0.756 184 E HN 0.259 nan 8.360 nan 0.000 0.459 185 I N 0.238 120.837 120.570 0.049 0.000 2.226 185 I HA -0.279 3.807 4.170 -0.139 0.000 0.245 185 I C 2.198 178.364 176.117 0.081 0.000 1.100 185 I CA 0.924 62.258 61.300 0.058 0.000 1.374 185 I CB -0.223 37.810 38.000 0.056 0.000 1.057 185 I HN 0.163 nan 8.210 nan 0.000 0.413 186 L N -0.022 121.266 121.223 0.108 0.000 2.056 186 L HA -0.201 4.056 4.340 -0.139 0.000 0.207 186 L C 2.765 179.690 176.870 0.092 0.000 1.078 186 L CA 1.233 56.163 54.840 0.150 0.000 0.749 186 L CB -0.686 41.495 42.059 0.203 0.000 0.901 186 L HN 0.245 nan 8.230 nan 0.000 0.433 187 R N 0.898 121.438 120.500 0.066 0.000 2.091 187 R HA -0.187 4.069 4.340 -0.139 0.000 0.238 187 R C 2.281 178.596 176.300 0.026 0.000 1.136 187 R CA 1.578 57.701 56.100 0.038 0.000 0.959 187 R CB 0.008 30.327 30.300 0.032 0.000 0.856 187 R HN 0.340 nan 8.270 nan 0.000 0.437 188 K N -0.342 120.076 120.400 0.031 0.000 2.097 188 K HA -0.044 4.193 4.320 -0.139 0.000 0.205 188 K C 2.109 178.721 176.600 0.020 0.000 1.050 188 K CA 1.120 57.420 56.287 0.022 0.000 0.938 188 K CB -0.088 32.426 32.500 0.024 0.000 0.718 188 K HN 0.183 nan 8.250 nan 0.000 0.442 189 A N 1.693 124.534 122.820 0.034 0.000 1.902 189 A HA -0.232 4.004 4.320 -0.139 0.000 0.217 189 A C 2.012 179.593 177.584 -0.005 0.000 1.181 189 A CA 1.662 53.717 52.037 0.029 0.000 0.623 189 A CB -0.437 18.605 19.000 0.071 0.000 0.818 189 A HN 0.282 nan 8.150 nan 0.000 0.443 190 E N -0.464 119.728 120.200 -0.014 0.000 2.051 190 E HA -0.228 4.038 4.350 -0.139 0.000 0.192 190 E C 2.123 178.701 176.600 -0.037 0.000 0.991 190 E CA 1.472 57.843 56.400 -0.048 0.000 0.799 190 E CB -0.126 29.546 29.700 -0.046 0.000 0.748 190 E HN 0.851 nan 8.360 nan 0.000 0.449 191 E N 0.650 120.839 120.200 -0.019 0.000 2.208 191 E HA -0.122 4.144 4.350 -0.139 0.000 0.193 191 E C 0.021 176.612 176.600 -0.016 0.000 0.988 191 E CA 0.623 57.014 56.400 -0.016 0.000 0.828 191 E CB 0.098 29.794 29.700 -0.007 0.000 0.763 191 E HN 0.121 nan 8.360 nan 0.000 0.478 192 D N 0.000 120.393 120.400 -0.012 0.000 6.856 192 D HA 0.000 4.556 4.640 -0.139 0.000 0.175 192 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 192 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683