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 3nm8_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVYDI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.708 176.600 0.180 0.000 0.988 4 K CA 0.000 56.335 56.287 0.081 0.000 0.838 4 K CB 0.000 32.529 32.500 0.048 0.000 1.064 5 Y N 1.682 121.992 120.300 0.017 0.000 2.472 5 Y HA 0.387 4.945 4.550 0.012 0.000 0.288 5 Y C 0.415 176.337 175.900 0.037 0.000 1.154 5 Y CA -0.004 58.110 58.100 0.022 0.000 1.238 5 Y CB 0.624 39.094 38.460 0.015 0.000 1.287 5 Y HN -0.078 nan 8.280 nan 0.000 0.524 6 R N 1.216 121.830 120.500 0.191 0.000 2.480 6 R HA 0.191 4.538 4.340 0.012 0.000 0.303 6 R C -1.133 175.208 176.300 0.070 0.000 0.985 6 R CA 0.031 56.202 56.100 0.118 0.000 1.051 6 R CB 0.225 30.612 30.300 0.145 0.000 0.935 6 R HN -0.079 nan 8.270 nan 0.000 0.410 7 V N 5.505 125.430 119.914 0.018 0.000 2.370 7 V HA 0.290 4.418 4.120 0.012 0.000 0.283 7 V C 0.244 176.340 176.094 0.003 0.000 1.023 7 V CA -0.659 61.644 62.300 0.006 0.000 0.857 7 V CB 1.472 33.295 31.823 -0.001 0.000 0.985 7 V HN 0.666 nan 8.190 nan 0.000 0.443 8 R N 3.866 124.346 120.500 -0.034 0.000 2.221 8 R HA 0.498 4.845 4.340 0.012 0.000 0.327 8 R C -0.233 176.190 176.300 0.205 0.000 1.033 8 R CA -0.287 55.820 56.100 0.012 0.000 0.887 8 R CB 1.084 31.270 30.300 -0.190 0.000 1.057 8 R HN 0.642 nan 8.270 nan 0.000 0.455 9 K N 1.524 121.968 120.400 0.073 0.000 2.166 9 K HA 0.219 4.546 4.320 0.012 0.000 0.245 9 K C -0.215 176.013 176.600 -0.621 0.000 0.967 9 K CA -1.085 55.158 56.287 -0.073 0.000 0.863 9 K CB 1.013 33.475 32.500 -0.064 0.000 1.107 9 K HN 0.371 nan 8.250 nan 0.000 0.436 10 N N 1.029 119.147 118.700 -0.971 0.000 2.492 10 N HA -0.045 4.702 4.740 0.012 0.000 0.262 10 N C 0.916 175.961 175.510 -0.776 0.000 1.202 10 N CA 0.201 52.391 53.050 -1.433 0.000 0.926 10 N CB 1.154 38.841 38.487 -1.333 0.000 1.078 10 N HN 0.322 nan 8.380 nan 0.000 0.454 11 V N 4.217 123.781 119.914 -0.584 0.000 2.380 11 V HA -0.233 3.895 4.120 0.012 0.000 0.251 11 V C 2.091 177.964 176.094 -0.369 0.000 1.063 11 V CA 1.404 63.459 62.300 -0.409 0.000 1.055 11 V CB -0.411 31.245 31.823 -0.278 0.000 0.657 11 V HN 0.650 nan 8.190 nan 0.000 0.455 12 L N -0.730 120.300 121.223 -0.322 0.000 2.622 12 L HA -0.080 4.267 4.340 0.012 0.000 0.233 12 L C 1.871 178.758 176.870 0.028 0.000 1.156 12 L CA 1.198 55.946 54.840 -0.153 0.000 0.866 12 L CB -0.828 41.184 42.059 -0.078 0.000 0.980 12 L HN 0.561 nan 8.230 nan 0.000 0.448 13 H N -1.227 117.732 119.070 -0.185 0.000 2.740 13 H HA 0.246 4.809 4.556 0.012 0.000 0.265 13 H C 0.669 175.911 175.328 -0.143 0.000 0.978 13 H CA -0.712 55.252 56.048 -0.140 0.000 1.198 13 H CB 0.701 30.390 29.762 -0.122 0.000 1.467 13 H HN 0.172 nan 8.280 nan 0.000 0.511 14 L N 2.573 123.745 121.223 -0.085 0.000 2.456 14 L HA 0.036 4.383 4.340 0.012 0.000 0.272 14 L C 1.086 177.897 176.870 -0.099 0.000 1.189 14 L CA -0.236 54.533 54.840 -0.118 0.000 0.846 14 L CB 0.573 42.496 42.059 -0.226 0.000 1.111 14 L HN 0.233 nan 8.230 nan 0.000 0.475 15 T N -2.593 111.922 114.554 -0.064 0.000 2.849 15 T HA 0.089 4.446 4.350 0.012 0.000 0.284 15 T C 0.719 175.385 174.700 -0.056 0.000 1.004 15 T CA -0.812 61.258 62.100 -0.049 0.000 1.021 15 T CB 1.098 69.950 68.868 -0.027 0.000 1.013 15 T HN 0.506 nan 8.240 nan 0.000 0.527 16 D N 0.867 121.241 120.400 -0.042 0.000 2.182 16 D HA -0.090 4.558 4.640 0.012 0.000 0.201 16 D C 2.407 178.705 176.300 -0.002 0.000 0.986 16 D CA 2.006 55.987 54.000 -0.032 0.000 0.847 16 D CB -0.615 40.174 40.800 -0.018 0.000 0.942 16 D HN 0.883 nan 8.370 nan 0.000 0.467 17 T N -1.662 112.894 114.554 0.003 0.000 2.857 17 T HA -0.060 4.297 4.350 0.012 0.000 0.266 17 T C 1.786 176.513 174.700 0.044 0.000 1.048 17 T CA 0.791 62.905 62.100 0.023 0.000 1.139 17 T CB -0.256 68.622 68.868 0.016 0.000 0.874 17 T HN 0.176 nan 8.240 nan 0.000 0.455 18 E N 1.323 121.541 120.200 0.030 0.000 2.106 18 E HA -0.083 4.275 4.350 0.012 0.000 0.192 18 E C 2.371 179.044 176.600 0.121 0.000 0.984 18 E CA 0.946 57.381 56.400 0.058 0.000 0.806 18 E CB -0.081 29.627 29.700 0.013 0.000 0.750 18 E HN 0.563 nan 8.360 nan 0.000 0.458 19 K N 0.541 120.977 120.400 0.061 0.000 2.026 19 K HA -0.104 4.224 4.320 0.012 0.000 0.208 19 K C 2.304 179.094 176.600 0.316 0.000 1.048 19 K CA 0.662 57.042 56.287 0.154 0.000 0.929 19 K CB -0.062 32.385 32.500 -0.087 0.000 0.713 19 K HN -0.072 nan 8.250 nan 0.000 0.439 20 R N 1.592 122.194 120.500 0.170 0.000 2.073 20 R HA -0.154 4.194 4.340 0.012 0.000 0.234 20 R C 1.403 177.784 176.300 0.135 0.000 1.134 20 R CA 1.803 57.983 56.100 0.135 0.000 0.952 20 R CB -0.456 29.887 30.300 0.071 0.000 0.850 20 R HN 0.246 nan 8.270 nan 0.000 0.433 21 D N -0.272 120.209 120.400 0.135 0.000 2.117 21 D HA -0.183 4.464 4.640 0.012 0.000 0.197 21 D C 1.712 178.102 176.300 0.150 0.000 0.987 21 D CA 0.981 55.049 54.000 0.114 0.000 0.829 21 D CB -0.417 40.444 40.800 0.101 0.000 0.961 21 D HN 0.172 nan 8.370 nan 0.000 0.460 22 F N 1.736 121.754 119.950 0.114 0.000 2.102 22 F HA -0.212 4.323 4.527 0.013 0.000 0.298 22 F C 2.243 178.117 175.800 0.122 0.000 1.105 22 F CA 0.999 59.079 58.000 0.134 0.000 1.239 22 F CB -0.322 38.824 39.000 0.243 0.000 0.991 22 F HN -0.236 nan 8.300 nan 0.000 0.474 23 V N 0.855 120.874 119.914 0.175 0.000 2.343 23 V HA -0.292 3.835 4.120 0.012 0.000 0.247 23 V C 2.522 178.595 176.094 -0.035 0.000 1.051 23 V CA 2.197 64.525 62.300 0.045 0.000 1.036 23 V CB -0.695 31.161 31.823 0.055 0.000 0.654 23 V HN 0.275 nan 8.190 nan 0.000 0.451 24 R N -0.223 120.269 120.500 -0.014 0.000 2.081 24 R HA -0.139 4.208 4.340 0.012 0.000 0.235 24 R C 2.409 178.679 176.300 -0.050 0.000 1.131 24 R CA 1.975 58.062 56.100 -0.022 0.000 0.960 24 R CB -0.715 29.583 30.300 -0.003 0.000 0.856 24 R HN 0.526 nan 8.270 nan 0.000 0.436 25 T N 0.621 115.115 114.554 -0.101 0.000 2.777 25 T HA -0.087 4.271 4.350 0.012 0.000 0.266 25 T C 2.006 176.598 174.700 -0.181 0.000 1.040 25 T CA 1.199 63.211 62.100 -0.146 0.000 1.141 25 T CB -0.166 68.591 68.868 -0.186 0.000 0.868 25 T HN -0.010 nan 8.240 nan 0.000 0.444 26 V N 1.608 121.371 119.914 -0.252 0.000 2.295 26 V HA -0.114 4.013 4.120 0.012 0.000 0.246 26 V C 2.502 178.641 176.094 0.074 0.000 1.049 26 V CA 1.467 63.685 62.300 -0.137 0.000 1.024 26 V CB -0.699 31.001 31.823 -0.205 0.000 0.648 26 V HN 0.437 nan 8.190 nan 0.000 0.447 27 L N -0.816 120.476 121.223 0.115 0.000 2.131 27 L HA -0.188 4.159 4.340 0.012 0.000 0.210 27 L C 2.307 179.232 176.870 0.092 0.000 1.092 27 L CA 1.520 56.473 54.840 0.189 0.000 0.759 27 L CB -0.453 41.678 42.059 0.120 0.000 0.903 27 L HN 0.299 nan 8.230 nan 0.000 0.435 28 I N -0.900 119.687 120.570 0.029 0.000 2.233 28 I HA -0.282 3.896 4.170 0.012 0.000 0.243 28 I C 2.316 178.440 176.117 0.012 0.000 1.093 28 I CA 0.924 62.227 61.300 0.006 0.000 1.380 28 I CB -0.121 37.866 38.000 -0.022 0.000 1.067 28 I HN 0.157 nan 8.210 nan 0.000 0.413 29 L N 0.849 122.077 121.223 0.008 0.000 2.079 29 L HA -0.238 4.110 4.340 0.012 0.000 0.210 29 L C 2.385 179.319 176.870 0.108 0.000 1.081 29 L CA 1.736 56.602 54.840 0.044 0.000 0.752 29 L CB -0.846 41.235 42.059 0.037 0.000 0.896 29 L HN 0.136 nan 8.230 nan 0.000 0.433 30 K N -0.290 120.164 120.400 0.091 0.000 2.097 30 K HA -0.169 4.158 4.320 0.012 0.000 0.205 30 K C 2.106 178.684 176.600 -0.037 0.000 1.050 30 K CA 1.219 57.497 56.287 -0.014 0.000 0.938 30 K CB -0.235 32.163 32.500 -0.170 0.000 0.718 30 K HN 0.251 nan 8.250 nan 0.000 0.442 31 E N 1.138 121.335 120.200 -0.005 0.000 2.072 31 E HA -0.152 4.205 4.350 0.012 0.000 0.191 31 E C 1.413 178.007 176.600 -0.010 0.000 0.985 31 E CA 1.274 57.667 56.400 -0.012 0.000 0.801 31 E CB 0.041 29.742 29.700 0.002 0.000 0.750 31 E HN 0.304 nan 8.360 nan 0.000 0.452 32 K N -0.866 119.535 120.400 0.002 0.000 2.283 32 K HA -0.053 4.275 4.320 0.012 0.000 0.202 32 K C 1.208 177.808 176.600 -0.000 0.000 1.048 32 K CA 0.735 57.022 56.287 0.000 0.000 0.948 32 K CB 0.020 32.521 32.500 0.002 0.000 0.742 32 K HN 0.357 nan 8.250 nan 0.000 0.458 33 G N 0.763 109.569 108.800 0.010 0.000 2.159 33 G HA2 -0.240 3.727 3.960 0.012 0.000 0.227 33 G HA3 -0.240 3.727 3.960 0.012 0.000 0.227 33 G C 0.767 175.680 174.900 0.021 0.000 0.986 33 G CA 0.084 45.187 45.100 0.005 0.000 0.651 33 G HN 0.228 nan 8.290 nan 0.000 0.523 34 I N -0.701 119.904 120.570 0.059 0.000 2.406 34 I HA -0.017 4.160 4.170 0.012 0.000 0.249 34 I C 2.235 178.478 176.117 0.211 0.000 1.122 34 I CA 1.247 62.597 61.300 0.084 0.000 1.431 34 I CB -0.298 37.757 38.000 0.092 0.000 1.087 34 I HN 0.271 nan 8.210 nan 0.000 0.424 35 Y N 2.113 122.496 120.300 0.139 0.000 2.151 35 Y HA -0.341 4.217 4.550 0.012 0.000 0.284 35 Y C 2.218 178.245 175.900 0.212 0.000 1.166 35 Y CA 1.837 60.082 58.100 0.241 0.000 1.163 35 Y CB -0.197 38.357 38.460 0.157 0.000 0.974 35 Y HN 0.223 nan 8.280 nan 0.000 0.511 36 D N -0.330 120.200 120.400 0.215 0.000 2.178 36 D HA -0.158 4.489 4.640 0.012 0.000 0.201 36 D C 2.154 178.423 176.300 -0.051 0.000 0.980 36 D CA 1.147 55.200 54.000 0.088 0.000 0.842 36 D CB -0.210 40.606 40.800 0.027 0.000 0.948 36 D HN 0.443 nan 8.370 nan 0.000 0.472 37 R N -0.310 120.081 120.500 -0.181 0.000 2.105 37 R HA -0.159 4.188 4.340 0.012 0.000 0.239 37 R C 2.254 178.168 176.300 -0.644 0.000 1.135 37 R CA 1.011 56.773 56.100 -0.564 0.000 0.967 37 R CB -0.318 29.487 30.300 -0.824 0.000 0.861 37 R HN 0.315 nan 8.270 nan 0.000 0.442 38 Y N 0.497 120.672 120.300 -0.207 0.000 2.200 38 Y HA -0.117 4.442 4.550 0.016 0.000 0.290 38 Y C 2.193 178.255 175.900 0.271 0.000 1.137 38 Y CA 1.103 59.273 58.100 0.117 0.000 1.163 38 Y CB -0.187 38.246 38.460 -0.044 0.000 0.988 38 Y HN -0.031 nan 8.280 nan 0.000 0.518 39 I N -0.482 120.202 120.570 0.191 0.000 2.163 39 I HA -0.381 3.796 4.170 0.012 0.000 0.243 39 I C 2.574 178.811 176.117 0.199 0.000 1.085 39 I CA 1.358 62.757 61.300 0.164 0.000 1.347 39 I CB -0.624 37.454 38.000 0.131 0.000 1.044 39 I HN 0.216 nan 8.210 nan 0.000 0.408 40 A N 0.233 123.117 122.820 0.107 0.000 1.902 40 A HA -0.213 4.114 4.320 0.012 0.000 0.217 40 A C 2.089 179.800 177.584 0.211 0.000 1.181 40 A CA 1.202 53.292 52.037 0.088 0.000 0.623 40 A CB -0.884 18.090 19.000 -0.042 0.000 0.818 40 A HN 0.510 nan 8.150 nan 0.000 0.443 41 W N -0.199 121.179 121.300 0.131 0.000 2.335 41 W HA -0.152 4.510 4.660 0.002 0.000 0.311 41 W C 2.399 179.046 176.519 0.213 0.000 1.213 41 W CA 1.370 58.778 57.345 0.105 0.000 1.274 41 W CB -1.237 28.328 29.460 0.175 0.000 1.148 41 W HN 0.688 nan 8.180 nan 0.000 0.498 42 H N -0.436 118.917 119.070 0.471 0.000 2.423 42 H HA -0.078 4.485 4.556 0.011 0.000 0.297 42 H C 2.113 177.471 175.328 0.051 0.000 1.075 42 H CA 1.909 58.048 56.048 0.152 0.000 1.342 42 H CB -0.388 29.355 29.762 -0.030 0.000 1.395 42 H HN 0.104 nan 8.280 nan 0.000 0.530 43 G N 0.181 109.087 108.800 0.178 0.000 2.394 43 G HA2 -0.167 3.801 3.960 0.012 0.000 0.214 43 G HA3 -0.167 3.801 3.960 0.012 0.000 0.214 43 G C 1.990 176.914 174.900 0.040 0.000 1.176 43 G CA 1.033 46.185 45.100 0.087 0.000 0.786 43 G HN 0.531 nan 8.290 nan 0.000 0.533 44 A N 1.367 124.256 122.820 0.114 0.000 1.883 44 A HA 0.198 4.526 4.320 0.012 0.000 0.217 44 A C 2.838 180.530 177.584 0.180 0.000 1.186 44 A CA 2.500 54.641 52.037 0.173 0.000 0.624 44 A CB -0.968 18.186 19.000 0.257 0.000 0.822 44 A HN 0.846 nan 8.150 nan 0.000 0.444 45 A N -0.537 122.339 122.820 0.092 0.000 1.908 45 A HA 0.066 4.393 4.320 0.012 0.000 0.218 45 A C 2.429 179.939 177.584 -0.124 0.000 1.181 45 A CA 2.036 54.066 52.037 -0.011 0.000 0.627 45 A CB -1.473 17.294 19.000 -0.388 0.000 0.818 45 A HN 0.847 nan 8.150 nan 0.000 0.445 46 G N -0.743 107.935 108.800 -0.204 0.000 2.462 46 G HA2 -0.214 3.753 3.960 0.012 0.000 0.220 46 G HA3 -0.214 3.753 3.960 0.012 0.000 0.220 46 G C 1.541 176.316 174.900 -0.208 0.000 1.121 46 G CA 1.063 46.054 45.100 -0.182 0.000 0.758 46 G HN 0.576 nan 8.290 nan 0.000 0.559 47 K N -0.760 119.534 120.400 -0.177 0.000 2.374 47 K HA 0.172 4.499 4.320 0.012 0.000 0.196 47 K C -0.326 176.021 176.600 -0.421 0.000 1.023 47 K CA -0.572 55.549 56.287 -0.276 0.000 1.103 47 K CB 0.234 32.682 32.500 -0.087 0.000 0.848 47 K HN 0.265 nan 8.250 nan 0.000 0.528 48 F N 3.260 122.943 119.950 -0.446 0.000 2.406 48 F HA 0.120 4.657 4.527 0.016 0.000 0.358 48 F C -0.049 175.529 175.800 -0.370 0.000 1.161 48 F CA -0.869 56.883 58.000 -0.414 0.000 1.185 48 F CB -0.065 38.694 39.000 -0.402 0.000 1.421 48 F HN 0.037 nan 8.300 nan 0.000 0.576 49 H N 2.827 121.643 119.070 -0.423 0.000 2.683 49 H HA 0.227 4.790 4.556 0.013 0.000 0.339 49 H C 0.292 175.369 175.328 -0.418 0.000 1.081 49 H CA 0.097 55.956 56.048 -0.315 0.000 1.432 49 H CB 0.977 30.606 29.762 -0.222 0.000 1.462 49 H HN 0.480 nan 8.280 nan 0.000 0.557 50 T N 2.030 116.532 114.554 -0.087 0.000 2.934 50 T HA 0.324 4.681 4.350 0.012 0.000 0.328 50 T C -2.783 171.925 174.700 0.013 0.000 1.068 50 T CA -1.818 60.248 62.100 -0.056 0.000 1.018 50 T CB 2.032 70.918 68.868 0.031 0.000 1.009 50 T HN 0.335 nan 8.240 nan 0.000 0.471 51 P HA 0.486 nan 4.420 nan 0.000 0.281 51 P C -2.900 174.354 177.300 -0.076 0.000 1.281 51 P CA -2.244 60.833 63.100 -0.039 0.000 0.811 51 P CB -0.119 31.579 31.700 -0.004 0.000 1.154 52 P HA 0.037 nan 4.420 nan 0.000 0.262 52 P C 1.026 178.266 177.300 -0.099 0.000 1.182 52 P CA 1.820 64.859 63.100 -0.102 0.000 0.761 52 P CB -0.392 31.246 31.700 -0.104 0.000 0.795 53 G N 1.713 110.421 108.800 -0.155 0.000 2.284 53 G HA2 -0.260 3.707 3.960 0.012 0.000 0.230 53 G HA3 -0.260 3.707 3.960 0.012 0.000 0.230 53 G C 0.654 175.418 174.900 -0.226 0.000 1.021 53 G CA 0.228 45.214 45.100 -0.189 0.000 0.619 53 G HN 0.764 nan 8.290 nan 0.000 0.510 54 S N 0.382 115.979 115.700 -0.171 0.000 2.584 54 S HA 0.413 4.890 4.470 0.012 0.000 0.270 54 S C 1.207 175.695 174.600 -0.187 0.000 1.346 54 S CA 0.677 58.800 58.200 -0.130 0.000 1.018 54 S CB 0.691 63.862 63.200 -0.047 0.000 0.899 54 S HN 0.206 nan 8.310 nan 0.000 0.542 55 D N 1.375 121.699 120.400 -0.126 0.000 2.317 55 D HA 0.065 4.712 4.640 0.012 0.000 0.211 55 D C 0.638 176.934 176.300 -0.007 0.000 0.966 55 D CA 0.658 54.589 54.000 -0.114 0.000 0.876 55 D CB 0.019 40.738 40.800 -0.135 0.000 0.927 55 D HN 0.467 nan 8.370 nan 0.000 0.519 56 R N 1.483 121.996 120.500 0.022 0.000 2.615 56 R HA 0.313 4.660 4.340 0.012 0.000 0.270 56 R C 0.766 177.147 176.300 0.134 0.000 1.081 56 R CA -0.108 56.029 56.100 0.062 0.000 1.154 56 R CB 0.499 30.835 30.300 0.061 0.000 1.063 56 R HN 0.163 nan 8.270 nan 0.000 0.519 57 N N -0.546 118.207 118.700 0.088 0.000 2.697 57 N HA 0.214 4.962 4.740 0.012 0.000 0.272 57 N C -0.012 175.518 175.510 0.034 0.000 1.381 57 N CA -0.621 52.439 53.050 0.017 0.000 0.797 57 N CB 1.644 40.093 38.487 -0.063 0.000 1.523 57 N HN 0.427 nan 8.380 nan 0.000 0.518 58 A N -0.172 122.684 122.820 0.058 0.000 2.019 58 A HA 0.076 4.403 4.320 0.012 0.000 0.219 58 A C 1.705 179.128 177.584 -0.269 0.000 1.164 58 A CA 2.162 54.224 52.037 0.043 0.000 0.644 58 A CB -0.747 18.367 19.000 0.191 0.000 0.805 58 A HN 0.822 nan 8.150 nan 0.000 0.449 59 A N -2.056 120.418 122.820 -0.578 0.000 2.358 59 A HA 0.498 4.825 4.320 0.012 0.000 0.223 59 A C 0.382 177.630 177.584 -0.559 0.000 1.218 59 A CA 0.068 51.489 52.037 -1.027 0.000 0.942 59 A CB 0.172 17.785 19.000 -2.312 0.000 1.005 59 A HN 0.586 nan 8.150 nan 0.000 0.514 60 H N -3.265 115.810 119.070 0.008 0.000 2.977 60 H HA 0.598 5.162 4.556 0.012 0.000 0.350 60 H C 0.021 175.387 175.328 0.064 0.000 1.238 60 H CA -1.006 55.114 56.048 0.120 0.000 1.124 60 H CB 0.600 30.414 29.762 0.087 0.000 1.866 60 H HN 0.057 nan 8.280 nan 0.000 0.550 61 M N 0.018 119.741 119.600 0.205 0.000 2.393 61 M HA -0.239 4.248 4.480 0.012 0.000 0.201 61 M C -0.409 175.904 176.300 0.022 0.000 0.403 61 M CA 1.021 56.329 55.300 0.013 0.000 0.471 61 M CB -1.474 31.043 32.600 -0.138 0.000 1.669 61 M HN 0.532 nan 8.290 nan 0.000 0.864 62 S N -2.336 113.426 115.700 0.103 0.000 2.643 62 S HA 0.454 4.932 4.470 0.012 0.000 0.266 62 S C 0.693 175.408 174.600 0.192 0.000 1.130 62 S CA -0.093 58.190 58.200 0.139 0.000 0.817 62 S CB 1.261 64.544 63.200 0.138 0.000 1.107 62 S HN 0.245 nan 8.310 nan 0.000 0.471 63 S N 1.291 117.119 115.700 0.212 0.000 2.380 63 S HA -0.156 4.321 4.470 0.012 0.000 0.229 63 S C 1.935 176.789 174.600 0.424 0.000 1.043 63 S CA 1.704 60.066 58.200 0.271 0.000 1.038 63 S CB -0.662 62.636 63.200 0.163 0.000 0.872 63 S HN 0.939 nan 8.310 nan 0.000 0.456 64 A N 0.775 123.809 122.820 0.356 0.000 2.172 64 A HA 0.048 4.376 4.320 0.012 0.000 0.216 64 A C 1.653 179.416 177.584 0.298 0.000 1.154 64 A CA 0.674 52.908 52.037 0.328 0.000 0.701 64 A CB -0.845 18.305 19.000 0.251 0.000 0.789 64 A HN 0.484 nan 8.150 nan 0.000 0.465 65 F N 0.800 120.825 119.950 0.125 0.000 2.087 65 F HA -0.270 4.264 4.527 0.012 0.000 0.299 65 F C 1.728 177.627 175.800 0.165 0.000 1.100 65 F CA 2.128 60.175 58.000 0.079 0.000 1.226 65 F CB -0.410 38.559 39.000 -0.053 0.000 0.983 65 F HN 0.201 nan 8.300 nan 0.000 0.479 66 L N 0.642 121.652 121.223 -0.354 0.000 2.023 66 L HA -0.091 4.257 4.340 0.012 0.000 0.205 66 L C -0.269 176.483 176.870 -0.197 0.000 1.073 66 L CA 1.312 55.786 54.840 -0.610 0.000 0.745 66 L CB -2.122 39.315 42.059 -1.037 0.000 0.900 66 L HN 0.130 nan 8.230 nan 0.000 0.435 67 P HA -0.227 nan 4.420 nan 0.000 0.219 67 P C 1.350 178.812 177.300 0.270 0.000 1.150 67 P CA 1.339 64.590 63.100 0.251 0.000 0.814 67 P CB -0.097 31.691 31.700 0.146 0.000 0.787 68 W N 1.154 122.507 121.300 0.087 0.000 2.354 68 W HA -0.208 4.460 4.660 0.012 0.000 0.315 68 W C 2.384 178.974 176.519 0.117 0.000 1.206 68 W CA 1.867 59.284 57.345 0.119 0.000 1.290 68 W CB -0.963 28.484 29.460 -0.021 0.000 1.152 68 W HN 0.036 nan 8.180 nan 0.000 0.489 69 H N -0.835 118.504 119.070 0.448 0.000 2.423 69 H HA -0.084 4.480 4.556 0.014 0.000 0.297 69 H C 2.154 177.663 175.328 0.302 0.000 1.075 69 H CA 2.027 58.292 56.048 0.361 0.000 1.342 69 H CB -0.372 29.429 29.762 0.064 0.000 1.395 69 H HN 0.134 nan 8.280 nan 0.000 0.530 70 R N 0.628 121.359 120.500 0.385 0.000 2.081 70 R HA -0.141 4.206 4.340 0.012 0.000 0.235 70 R C 1.903 178.317 176.300 0.190 0.000 1.131 70 R CA 1.314 57.638 56.100 0.373 0.000 0.960 70 R CB 0.123 30.731 30.300 0.514 0.000 0.856 70 R HN 0.200 nan 8.270 nan 0.000 0.436 71 E N -0.161 120.047 120.200 0.014 0.000 2.072 71 E HA -0.206 4.152 4.350 0.012 0.000 0.191 71 E C 1.632 178.012 176.600 -0.367 0.000 0.985 71 E CA 1.068 57.287 56.400 -0.302 0.000 0.801 71 E CB -0.417 28.895 29.700 -0.645 0.000 0.750 71 E HN 0.381 nan 8.360 nan 0.000 0.452 72 Y N 1.279 121.338 120.300 -0.402 0.000 2.097 72 Y HA -0.221 4.336 4.550 0.011 0.000 0.282 72 Y C 2.279 178.317 175.900 0.231 0.000 1.152 72 Y CA 1.736 59.774 58.100 -0.103 0.000 1.136 72 Y CB -0.425 38.026 38.460 -0.014 0.000 0.975 72 Y HN -0.019 nan 8.280 nan 0.000 0.498 73 L N -0.967 120.472 121.223 0.359 0.000 2.046 73 L HA -0.203 4.144 4.340 0.012 0.000 0.208 73 L C 2.411 179.376 176.870 0.158 0.000 1.077 73 L CA 1.091 56.127 54.840 0.327 0.000 0.747 73 L CB -0.816 41.445 42.059 0.336 0.000 0.896 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 L N 0.308 121.570 121.223 0.065 0.000 1.989 74 L HA -0.208 4.139 4.340 0.012 0.000 0.211 74 L C 2.767 179.637 176.870 -0.000 0.000 1.071 74 L CA 1.777 56.620 54.840 0.005 0.000 0.749 74 L CB -0.499 41.572 42.059 0.021 0.000 0.890 74 L HN 0.088 nan 8.230 nan 0.000 0.431 75 R N -1.623 118.867 120.500 -0.017 0.000 2.081 75 R HA -0.196 4.152 4.340 0.012 0.000 0.235 75 R C 2.264 178.674 176.300 0.184 0.000 1.131 75 R CA 1.737 57.872 56.100 0.058 0.000 0.960 75 R CB -0.755 29.545 30.300 0.000 0.000 0.856 75 R HN 0.372 nan 8.270 nan 0.000 0.436 76 F N 2.011 121.925 119.950 -0.061 0.000 2.134 76 F HA -0.181 4.352 4.527 0.011 0.000 0.299 76 F C 2.362 177.994 175.800 -0.279 0.000 1.097 76 F CA 1.700 59.401 58.000 -0.498 0.000 1.264 76 F CB -0.148 38.403 39.000 -0.748 0.000 1.001 76 F HN -0.006 nan 8.300 nan 0.000 0.479 77 E N -0.085 120.056 120.200 -0.098 0.000 2.106 77 E HA -0.213 4.144 4.350 0.012 0.000 0.192 77 E C 2.369 178.881 176.600 -0.147 0.000 0.984 77 E CA 0.992 57.315 56.400 -0.129 0.000 0.806 77 E CB -0.095 29.578 29.700 -0.045 0.000 0.750 77 E HN 0.393 nan 8.360 nan 0.000 0.458 78 R N 0.360 120.804 120.500 -0.094 0.000 2.120 78 R HA -0.110 4.237 4.340 0.012 0.000 0.234 78 R C 1.853 178.093 176.300 -0.101 0.000 1.123 78 R CA 1.362 57.422 56.100 -0.066 0.000 0.975 78 R CB -0.041 30.242 30.300 -0.029 0.000 0.866 78 R HN 0.223 nan 8.270 nan 0.000 0.446 79 D N 0.573 120.876 120.400 -0.162 0.000 2.144 79 D HA -0.087 4.561 4.640 0.012 0.000 0.200 79 D C 1.936 178.078 176.300 -0.263 0.000 0.978 79 D CA 0.922 54.810 54.000 -0.187 0.000 0.833 79 D CB 0.060 40.737 40.800 -0.205 0.000 0.961 79 D HN 0.178 nan 8.370 nan 0.000 0.470 80 L N 0.267 121.261 121.223 -0.382 0.000 2.056 80 L HA -0.187 4.160 4.340 0.012 0.000 0.207 80 L C 2.528 179.304 176.870 -0.158 0.000 1.078 80 L CA 0.903 55.551 54.840 -0.320 0.000 0.749 80 L CB -0.329 41.533 42.059 -0.329 0.000 0.901 80 L HN -0.043 nan 8.230 nan 0.000 0.433 81 Q N -0.028 119.702 119.800 -0.116 0.000 2.135 81 Q HA -0.173 4.174 4.340 0.012 0.000 0.204 81 Q C 2.369 178.338 176.000 -0.050 0.000 0.981 81 Q CA 1.901 57.670 55.803 -0.057 0.000 0.856 81 Q CB -0.125 28.592 28.738 -0.036 0.000 0.902 81 Q HN 0.344 nan 8.270 nan 0.000 0.425 82 S N -0.381 115.281 115.700 -0.064 0.000 2.399 82 S HA -0.097 4.380 4.470 0.012 0.000 0.231 82 S C 1.526 176.098 174.600 -0.047 0.000 1.022 82 S CA 0.936 59.107 58.200 -0.048 0.000 0.983 82 S CB -0.094 63.078 63.200 -0.048 0.000 0.803 82 S HN 0.317 nan 8.310 nan 0.000 0.480 83 I N 0.730 121.261 120.570 -0.065 0.000 2.429 83 I HA 0.136 4.313 4.170 0.012 0.000 0.247 83 I C 0.816 176.909 176.117 -0.039 0.000 1.099 83 I CA 0.859 62.126 61.300 -0.055 0.000 1.422 83 I CB -0.908 37.046 38.000 -0.076 0.000 1.112 83 I HN 0.213 nan 8.210 nan 0.000 0.430 84 N N 1.933 120.608 118.700 -0.041 0.000 2.549 84 N HA 0.212 4.959 4.740 0.012 0.000 0.281 84 N C -2.064 173.441 175.510 -0.008 0.000 1.084 84 N CA -1.146 51.893 53.050 -0.018 0.000 0.862 84 N CB 2.279 40.760 38.487 -0.011 0.000 1.333 84 N HN -0.175 nan 8.380 nan 0.000 0.523 85 P HA -0.132 nan 4.420 nan 0.000 0.226 85 P C -0.046 177.270 177.300 0.026 0.000 1.146 85 P CA 1.229 64.335 63.100 0.011 0.000 0.773 85 P CB 0.323 32.031 31.700 0.013 0.000 0.772 86 E N -0.589 119.627 120.200 0.027 0.000 2.444 86 E HA 0.155 4.513 4.350 0.012 0.000 0.191 86 E C -0.160 176.470 176.600 0.051 0.000 1.041 86 E CA -0.184 56.238 56.400 0.037 0.000 0.883 86 E CB 0.591 30.310 29.700 0.032 0.000 1.024 86 E HN 0.085 nan 8.360 nan 0.000 0.470 87 V N 1.806 121.753 119.914 0.054 0.000 2.398 87 V HA 0.248 4.375 4.120 0.012 0.000 0.286 87 V C 0.360 176.511 176.094 0.095 0.000 1.026 87 V CA -0.522 61.837 62.300 0.098 0.000 0.868 87 V CB 1.469 33.351 31.823 0.098 0.000 0.982 87 V HN 0.183 nan 8.190 nan 0.000 0.443 88 T N 2.444 117.070 114.554 0.120 0.000 2.910 88 T HA 0.640 4.997 4.350 0.012 0.000 0.287 88 T C -0.512 174.270 174.700 0.138 0.000 1.050 88 T CA -0.804 61.347 62.100 0.086 0.000 1.011 88 T CB 1.648 70.538 68.868 0.036 0.000 1.195 88 T HN 0.387 nan 8.240 nan 0.000 0.540 89 L N 2.497 123.784 121.223 0.106 0.000 2.315 89 L HA 0.395 4.742 4.340 0.012 0.000 0.283 89 L C -2.305 174.591 176.870 0.044 0.000 1.089 89 L CA -2.092 52.837 54.840 0.148 0.000 0.833 89 L CB 1.262 43.447 42.059 0.209 0.000 1.170 89 L HN 0.564 nan 8.230 nan 0.000 0.442 90 P HA 0.257 nan 4.420 nan 0.000 0.278 90 P C -1.748 175.603 177.300 0.085 0.000 1.266 90 P CA -0.143 62.897 63.100 -0.099 0.000 0.807 90 P CB 0.708 32.249 31.700 -0.264 0.000 1.094 91 Y N -2.067 118.275 120.300 0.070 0.000 2.446 91 Y HA 0.662 5.219 4.550 0.012 0.000 0.345 91 Y C -1.288 174.672 175.900 0.101 0.000 0.984 91 Y CA -1.570 56.596 58.100 0.111 0.000 1.058 91 Y CB 0.872 39.383 38.460 0.086 0.000 1.220 91 Y HN 0.375 nan 8.280 nan 0.000 0.455 92 W N 5.355 126.708 121.300 0.089 0.000 2.342 92 W HA 0.419 5.086 4.660 0.012 0.000 0.310 92 W C -0.633 175.814 176.519 -0.119 0.000 1.128 92 W CA -1.471 55.861 57.345 -0.020 0.000 1.322 92 W CB 1.129 30.628 29.460 0.066 0.000 1.251 92 W HN 0.841 nan 8.180 nan 0.000 0.439 93 E N 7.590 127.735 120.200 -0.093 0.000 1.892 93 E HA 0.000 4.357 4.350 0.012 0.000 0.271 93 E C 1.112 177.348 176.600 -0.607 0.000 1.146 93 E CA -0.349 55.798 56.400 -0.421 0.000 1.096 93 E CB -0.174 29.442 29.700 -0.142 0.000 1.155 93 E HN 0.722 nan 8.360 nan 0.000 0.458 94 W N 2.492 123.253 121.300 -0.898 0.000 2.364 94 W HA -0.186 4.481 4.660 0.011 0.000 0.281 94 W C 0.659 176.871 176.519 -0.512 0.000 1.219 94 W CA 0.513 57.236 57.345 -1.037 0.000 1.220 94 W CB -0.494 28.055 29.460 -1.518 0.000 1.127 94 W HN 0.367 nan 8.180 nan 0.000 0.556 95 E N 1.199 121.300 120.200 -0.165 0.000 2.118 95 E HA -0.154 4.203 4.350 0.012 0.000 0.195 95 E C 2.079 178.635 176.600 -0.073 0.000 0.992 95 E CA 2.470 58.840 56.400 -0.051 0.000 0.804 95 E CB -0.980 28.648 29.700 -0.119 0.000 0.741 95 E HN 0.088 nan 8.360 nan 0.000 0.458 96 T N 0.838 115.329 114.554 -0.106 0.000 2.857 96 T HA -0.084 4.273 4.350 0.012 0.000 0.266 96 T C 1.032 175.727 174.700 -0.007 0.000 1.048 96 T CA 1.252 63.323 62.100 -0.047 0.000 1.139 96 T CB -0.263 68.580 68.868 -0.043 0.000 0.874 96 T HN 0.079 nan 8.240 nan 0.000 0.455 97 D N 1.495 121.899 120.400 0.007 0.000 2.219 97 D HA 0.065 4.712 4.640 0.012 0.000 0.205 97 D C 2.177 178.487 176.300 0.017 0.000 0.970 97 D CA 0.741 54.786 54.000 0.075 0.000 0.851 97 D CB -0.361 40.574 40.800 0.225 0.000 0.943 97 D HN 0.381 nan 8.370 nan 0.000 0.488 98 A N 0.396 123.187 122.820 -0.048 0.000 2.125 98 A HA -0.196 4.132 4.320 0.012 0.000 0.219 98 A C 1.954 179.529 177.584 -0.015 0.000 1.156 98 A CA 1.083 53.078 52.037 -0.069 0.000 0.671 98 A CB -0.405 18.543 19.000 -0.087 0.000 0.794 98 A HN 0.235 nan 8.150 nan 0.000 0.459 99 Q N -0.962 118.839 119.800 0.003 0.000 2.389 99 Q HA 0.139 4.486 4.340 0.012 0.000 0.204 99 Q C 0.323 176.344 176.000 0.035 0.000 0.944 99 Q CA -0.022 55.791 55.803 0.017 0.000 0.908 99 Q CB -0.072 28.675 28.738 0.014 0.000 1.002 99 Q HN 0.681 nan 8.270 nan 0.000 0.493 100 M N 0.699 120.329 119.600 0.051 0.000 2.245 100 M HA -0.062 4.425 4.480 0.012 0.000 0.330 100 M C 1.399 177.744 176.300 0.076 0.000 1.098 100 M CA 0.116 55.459 55.300 0.071 0.000 1.172 100 M CB 0.536 33.196 32.600 0.101 0.000 1.467 100 M HN 0.021 nan 8.290 nan 0.000 0.454 101 Q N 1.494 121.340 119.800 0.077 0.000 2.050 101 Q HA -0.164 4.183 4.340 0.012 0.000 0.202 101 Q C -0.276 175.785 176.000 0.102 0.000 0.980 101 Q CA 1.770 57.620 55.803 0.077 0.000 0.840 101 Q CB 0.186 28.965 28.738 0.069 0.000 0.898 101 Q HN 0.697 nan 8.270 nan 0.000 0.424 102 D N -0.825 119.649 120.400 0.123 0.000 2.375 102 D HA 0.252 4.899 4.640 0.012 0.000 0.259 102 D C -2.202 174.223 176.300 0.209 0.000 1.235 102 D CA -2.154 51.944 54.000 0.163 0.000 0.924 102 D CB 1.505 42.394 40.800 0.149 0.000 1.143 102 D HN -0.100 nan 8.370 nan 0.000 0.529 103 P HA -0.171 nan 4.420 nan 0.000 0.218 103 P C 1.321 178.870 177.300 0.415 0.000 1.146 103 P CA 1.117 64.389 63.100 0.288 0.000 0.820 103 P CB 0.190 32.019 31.700 0.214 0.000 0.778 104 S N -1.337 114.597 115.700 0.391 0.000 2.507 104 S HA -0.163 4.315 4.470 0.012 0.000 0.235 104 S C 1.730 176.575 174.600 0.409 0.000 0.988 104 S CA 0.832 59.259 58.200 0.377 0.000 0.944 104 S CB -0.913 62.513 63.200 0.378 0.000 0.762 104 S HN 0.273 nan 8.310 nan 0.000 0.526 105 Q N 1.130 121.129 119.800 0.331 0.000 2.360 105 Q HA 0.248 4.595 4.340 0.012 0.000 0.202 105 Q C 0.547 176.705 176.000 0.263 0.000 0.915 105 Q CA -0.143 55.819 55.803 0.264 0.000 0.943 105 Q CB 0.264 29.111 28.738 0.182 0.000 1.064 105 Q HN 0.577 nan 8.270 nan 0.000 0.511 106 S N 1.039 116.939 115.700 0.333 0.000 2.558 106 S HA -0.103 4.375 4.470 0.012 0.000 0.288 106 S C 1.284 175.962 174.600 0.129 0.000 1.318 106 S CA -0.134 58.194 58.200 0.212 0.000 1.056 106 S CB 0.814 64.144 63.200 0.217 0.000 0.853 106 S HN 0.415 nan 8.310 nan 0.000 0.505 107 Q N 4.196 124.015 119.800 0.032 0.000 2.364 107 Q HA -0.102 4.245 4.340 0.012 0.000 0.209 107 Q C 1.817 177.766 176.000 -0.084 0.000 0.977 107 Q CA 1.460 57.257 55.803 -0.010 0.000 0.885 107 Q CB -0.424 28.282 28.738 -0.053 0.000 0.941 107 Q HN 0.862 nan 8.270 nan 0.000 0.464 108 I N -0.068 120.355 120.570 -0.246 0.000 2.361 108 I HA -0.185 3.993 4.170 0.012 0.000 0.251 108 I C 0.645 176.560 176.117 -0.335 0.000 1.133 108 I CA 1.128 62.189 61.300 -0.399 0.000 1.413 108 I CB 0.084 37.511 38.000 -0.955 0.000 1.073 108 I HN 0.321 nan 8.210 nan 0.000 0.424 109 W N 1.523 122.869 121.300 0.077 0.000 3.388 109 W HA 0.173 4.840 4.660 0.012 0.000 0.324 109 W C 1.456 178.058 176.519 0.138 0.000 1.250 109 W CA -0.428 56.996 57.345 0.132 0.000 1.809 109 W CB -0.355 29.224 29.460 0.199 0.000 1.083 109 W HN 0.108 nan 8.180 nan 0.000 0.685 110 S N 0.610 116.468 115.700 0.263 0.000 2.584 110 S HA 0.377 4.854 4.470 0.012 0.000 0.270 110 S C 1.315 176.024 174.600 0.182 0.000 1.346 110 S CA -0.077 58.241 58.200 0.197 0.000 1.018 110 S CB 1.713 64.986 63.200 0.123 0.000 0.899 110 S HN 0.193 nan 8.310 nan 0.000 0.542 111 A N 0.481 123.376 122.820 0.125 0.000 2.248 111 A HA 0.027 4.354 4.320 0.012 0.000 0.210 111 A C 1.454 179.074 177.584 0.059 0.000 1.174 111 A CA 1.190 53.275 52.037 0.079 0.000 0.750 111 A CB -0.719 18.312 19.000 0.051 0.000 0.780 111 A HN 0.865 nan 8.150 nan 0.000 0.478 112 D N -2.790 117.669 120.400 0.098 0.000 2.360 112 D HA 0.201 4.848 4.640 0.012 0.000 0.210 112 D C 0.709 177.142 176.300 0.221 0.000 1.047 112 D CA 0.339 54.400 54.000 0.102 0.000 0.854 112 D CB 0.134 40.979 40.800 0.074 0.000 0.936 112 D HN 0.324 nan 8.370 nan 0.000 0.514 113 F N -0.496 119.459 119.950 0.008 0.000 2.009 113 F HA 0.230 4.765 4.527 0.013 0.000 0.228 113 F C 1.448 177.330 175.800 0.137 0.000 1.168 113 F CA 0.110 58.137 58.000 0.045 0.000 1.286 113 F CB -0.132 38.864 39.000 -0.005 0.000 1.725 113 F HN -0.264 nan 8.300 nan 0.000 0.418 114 M N 0.564 120.227 119.600 0.105 0.000 2.516 114 M HA 0.346 4.833 4.480 0.012 0.000 0.259 114 M C 0.818 177.309 176.300 0.318 0.000 1.146 114 M CA 0.979 56.373 55.300 0.157 0.000 1.122 114 M CB -1.038 31.565 32.600 0.005 0.000 1.341 114 M HN 0.371 nan 8.290 nan 0.000 0.478 115 G N -0.130 108.839 108.800 0.281 0.000 2.756 115 G HA2 0.016 3.984 3.960 0.012 0.000 0.678 115 G HA3 0.016 3.984 3.960 0.012 0.000 0.678 115 G C -0.077 175.049 174.900 0.377 0.000 1.349 115 G CA -0.650 44.595 45.100 0.241 0.000 0.847 115 G HN 0.597 nan 8.290 nan 0.000 0.548 116 G N -0.893 108.044 108.800 0.227 0.000 2.531 116 G HA2 0.583 4.550 3.960 0.012 0.000 0.281 116 G HA3 0.583 4.550 3.960 0.012 0.000 0.281 116 G C 0.483 175.315 174.900 -0.113 0.000 1.382 116 G CA 0.224 45.425 45.100 0.169 0.000 1.045 116 G HN 1.016 nan 8.290 nan 0.000 0.533 117 N N -1.235 117.211 118.700 -0.423 0.000 2.297 117 N HA 0.280 5.027 4.740 0.012 0.000 0.232 117 N C 0.845 176.054 175.510 -0.502 0.000 1.311 117 N CA 0.072 52.485 53.050 -1.062 0.000 0.897 117 N CB 0.267 38.099 38.487 -1.092 0.000 1.137 117 N HN 0.502 nan 8.380 nan 0.000 0.449 118 G N 0.248 108.782 108.800 -0.443 0.000 2.569 118 G HA2 0.026 3.993 3.960 0.012 0.000 0.249 118 G HA3 0.026 3.993 3.960 0.012 0.000 0.249 118 G C -0.474 174.339 174.900 -0.145 0.000 1.216 118 G CA -0.421 44.592 45.100 -0.144 0.000 0.845 118 G HN 0.780 nan 8.290 nan 0.000 0.568 119 N N 1.955 120.553 118.700 -0.170 0.000 2.420 119 N HA 0.241 4.988 4.740 0.012 0.000 0.249 119 N C -1.075 174.153 175.510 -0.470 0.000 1.033 119 N CA -1.974 50.933 53.050 -0.239 0.000 0.944 119 N CB 1.856 40.248 38.487 -0.159 0.000 1.113 119 N HN 0.154 nan 8.380 nan 0.000 0.502 120 P HA -0.182 nan 4.420 nan 0.000 0.217 120 P C 1.032 177.977 177.300 -0.591 0.000 1.148 120 P CA 1.214 63.685 63.100 -1.047 0.000 0.828 120 P CB 0.195 31.507 31.700 -0.647 0.000 0.783 121 I N -0.748 119.616 120.570 -0.344 0.000 3.176 121 I HA -0.078 4.099 4.170 0.012 0.000 0.275 121 I C 1.407 177.414 176.117 -0.183 0.000 1.298 121 I CA 1.095 62.267 61.300 -0.214 0.000 1.445 121 I CB -0.461 37.453 38.000 -0.143 0.000 1.075 121 I HN -0.067 nan 8.210 nan 0.000 0.482 122 K N 0.486 120.752 120.400 -0.223 0.000 2.758 122 K HA 0.125 4.452 4.320 0.012 0.000 0.208 122 K C -0.328 176.191 176.600 -0.134 0.000 1.091 122 K CA -0.130 56.072 56.287 -0.142 0.000 1.059 122 K CB 0.383 32.822 32.500 -0.101 0.000 0.801 122 K HN -0.088 nan 8.250 nan 0.000 0.470 123 D N 0.716 120.995 120.400 -0.201 0.000 2.723 123 D HA -0.235 4.412 4.640 0.012 0.000 0.236 123 D C -0.725 175.624 176.300 0.081 0.000 1.138 123 D CA 0.622 54.585 54.000 -0.061 0.000 0.676 123 D CB -1.383 39.435 40.800 0.030 0.000 1.069 123 D HN 0.439 nan 8.370 nan 0.000 0.430 124 F N -3.057 116.850 119.950 -0.071 0.000 3.057 124 F HA -0.289 4.245 4.527 0.012 0.000 0.287 124 F C 0.782 176.531 175.800 -0.085 0.000 0.834 124 F CA 0.206 58.145 58.000 -0.102 0.000 1.147 124 F CB -1.328 37.600 39.000 -0.120 0.000 1.245 124 F HN 0.173 nan 8.300 nan 0.000 0.509 125 I N 1.109 121.696 120.570 0.029 0.000 2.529 125 I HA 0.086 4.264 4.170 0.012 0.000 0.284 125 I C 0.799 176.921 176.117 0.008 0.000 1.082 125 I CA -0.311 61.011 61.300 0.036 0.000 1.406 125 I CB 0.918 38.933 38.000 0.025 0.000 1.405 125 I HN -0.258 nan 8.210 nan 0.000 0.548 126 V N 7.000 126.933 119.914 0.032 0.000 2.439 126 V HA 0.026 4.153 4.120 0.012 0.000 0.271 126 V C 0.658 176.769 176.094 0.030 0.000 1.040 126 V CA -0.223 62.088 62.300 0.018 0.000 1.002 126 V CB 0.586 32.444 31.823 0.058 0.000 1.000 126 V HN 0.805 nan 8.190 nan 0.000 0.477 127 D N 2.091 122.493 120.400 0.003 0.000 2.462 127 D HA 0.099 4.746 4.640 0.012 0.000 0.221 127 D C 0.456 176.760 176.300 0.008 0.000 1.173 127 D CA -0.059 53.946 54.000 0.008 0.000 0.831 127 D CB 0.484 41.278 40.800 -0.011 0.000 1.001 127 D HN 0.590 nan 8.370 nan 0.000 0.499 128 T N -3.408 111.155 114.554 0.016 0.000 2.909 128 T HA 0.668 5.025 4.350 0.012 0.000 0.299 128 T C 0.369 175.083 174.700 0.023 0.000 1.073 128 T CA -0.225 61.887 62.100 0.019 0.000 0.999 128 T CB 2.243 71.129 68.868 0.029 0.000 1.098 128 T HN 0.634 nan 8.240 nan 0.000 0.477 129 G N 2.815 111.611 108.800 -0.006 0.000 2.712 129 G HA2 -0.006 3.961 3.960 0.012 0.000 0.683 129 G HA3 -0.006 3.961 3.960 0.012 0.000 0.683 129 G C -2.002 172.785 174.900 -0.188 0.000 1.320 129 G CA -0.331 44.733 45.100 -0.061 0.000 0.847 129 G HN 0.706 nan 8.290 nan 0.000 0.553 130 P HA 0.041 nan 4.420 nan 0.000 0.226 130 P C 0.976 177.843 177.300 -0.722 0.000 1.153 130 P CA 1.228 63.954 63.100 -0.623 0.000 0.777 130 P CB -0.076 31.108 31.700 -0.861 0.000 0.794 131 F N -0.390 119.464 119.950 -0.161 0.000 2.647 131 F HA 0.418 4.952 4.527 0.012 0.000 0.300 131 F C 1.436 177.218 175.800 -0.029 0.000 1.106 131 F CA -0.929 56.907 58.000 -0.273 0.000 1.313 131 F CB -0.166 38.380 39.000 -0.757 0.000 1.007 131 F HN -0.148 nan 8.300 nan 0.000 0.536 132 A N 1.109 123.982 122.820 0.088 0.000 2.425 132 A HA 0.596 4.923 4.320 0.012 0.000 0.242 132 A C 0.696 178.371 177.584 0.152 0.000 1.077 132 A CA -0.211 51.889 52.037 0.105 0.000 0.781 132 A CB 0.011 19.038 19.000 0.045 0.000 1.020 132 A HN 0.340 nan 8.150 nan 0.000 0.494 133 A N 0.511 123.411 122.820 0.133 0.000 2.584 133 A HA 0.450 4.777 4.320 0.012 0.000 0.239 133 A C 1.640 179.282 177.584 0.097 0.000 1.043 133 A CA 1.073 53.186 52.037 0.127 0.000 0.756 133 A CB -0.819 18.233 19.000 0.087 0.000 0.963 133 A HN 2.757 nan 8.150 nan 0.000 0.511 134 G N 2.088 110.948 108.800 0.100 0.000 2.254 134 G HA2 -0.233 3.734 3.960 0.012 0.000 0.225 134 G HA3 -0.233 3.734 3.960 0.012 0.000 0.225 134 G C 1.026 175.975 174.900 0.081 0.000 1.003 134 G CA 0.584 45.727 45.100 0.070 0.000 0.622 134 G HN 0.786 nan 8.290 nan 0.000 0.507 135 R N -1.433 119.142 120.500 0.125 0.000 2.344 135 R HA 0.257 4.604 4.340 0.012 0.000 0.209 135 R C 0.173 176.634 176.300 0.269 0.000 0.886 135 R CA 0.173 56.356 56.100 0.139 0.000 1.040 135 R CB 0.721 31.074 30.300 0.088 0.000 1.114 135 R HN 0.357 nan 8.270 nan 0.000 0.547 136 W N 2.708 124.042 121.300 0.057 0.000 2.687 136 W HA 0.211 4.879 4.660 0.014 0.000 0.328 136 W C -1.060 175.501 176.519 0.068 0.000 1.012 136 W CA -0.554 56.843 57.345 0.087 0.000 1.262 136 W CB 1.483 31.058 29.460 0.191 0.000 1.331 136 W HN -0.141 nan 8.180 nan 0.000 0.433 137 T N 2.049 116.465 114.554 -0.229 0.000 2.889 137 T HA 0.587 4.944 4.350 0.012 0.000 0.291 137 T C 0.459 174.980 174.700 -0.298 0.000 0.995 137 T CA -0.022 61.968 62.100 -0.183 0.000 1.092 137 T CB 1.896 70.674 68.868 -0.149 0.000 0.954 137 T HN 0.424 nan 8.240 nan 0.000 0.506 138 T N -0.111 114.394 114.554 -0.081 0.000 2.926 138 T HA 0.761 5.118 4.350 0.012 0.000 0.289 138 T C -0.128 174.574 174.700 0.004 0.000 1.054 138 T CA -1.135 60.955 62.100 -0.016 0.000 1.015 138 T CB 1.114 70.057 68.868 0.124 0.000 1.167 138 T HN 1.035 nan 8.240 nan 0.000 0.526 139 I N -1.250 119.342 120.570 0.036 0.000 2.828 139 I HA 0.740 4.918 4.170 0.012 0.000 0.302 139 I C -1.057 175.096 176.117 0.060 0.000 1.101 139 I CA -1.224 60.099 61.300 0.037 0.000 1.031 139 I CB 2.220 40.235 38.000 0.025 0.000 1.231 139 I HN 0.739 nan 8.210 nan 0.000 0.427 140 D N 3.076 123.506 120.400 0.051 0.000 2.451 140 D HA 0.112 4.759 4.640 0.012 0.000 0.259 140 D C 0.970 177.303 176.300 0.055 0.000 1.201 140 D CA -0.369 53.664 54.000 0.055 0.000 1.028 140 D CB 0.497 41.323 40.800 0.044 0.000 1.095 140 D HN 0.711 nan 8.370 nan 0.000 0.539 141 E N -0.123 120.109 120.200 0.054 0.000 2.209 141 E HA -0.283 4.075 4.350 0.012 0.000 0.196 141 E C 1.299 177.925 176.600 0.043 0.000 0.993 141 E CA 1.203 57.634 56.400 0.052 0.000 0.819 141 E CB -0.420 29.306 29.700 0.044 0.000 0.745 141 E HN 0.443 nan 8.360 nan 0.000 0.477 142 Q N 0.182 120.004 119.800 0.037 0.000 2.436 142 Q HA 0.133 4.480 4.340 0.012 0.000 0.209 142 Q C 1.210 177.228 176.000 0.030 0.000 0.965 142 Q CA 1.292 57.113 55.803 0.030 0.000 0.910 142 Q CB 0.001 28.755 28.738 0.025 0.000 0.980 142 Q HN 0.592 nan 8.270 nan 0.000 0.491 143 G N 0.073 108.892 108.800 0.033 0.000 2.132 143 G HA2 -0.207 3.761 3.960 0.012 0.000 0.228 143 G HA3 -0.207 3.761 3.960 0.012 0.000 0.228 143 G C -0.339 174.573 174.900 0.019 0.000 1.000 143 G CA -0.043 45.074 45.100 0.028 0.000 0.693 143 G HN 0.255 nan 8.290 nan 0.000 0.515 144 N N 0.507 119.219 118.700 0.020 0.000 2.384 144 N HA 0.539 5.286 4.740 0.012 0.000 0.301 144 N C -2.931 172.587 175.510 0.013 0.000 1.133 144 N CA -1.639 51.419 53.050 0.014 0.000 0.853 144 N CB 1.644 40.139 38.487 0.014 0.000 1.241 144 N HN -0.087 nan 8.380 nan 0.000 0.502 145 P HA -0.042 nan 4.420 nan 0.000 0.263 145 P C -0.184 177.125 177.300 0.014 0.000 1.175 145 P CA 0.685 63.786 63.100 0.002 0.000 0.761 145 P CB 0.586 32.284 31.700 -0.003 0.000 0.794 146 S N 1.738 117.450 115.700 0.021 0.000 2.776 146 S HA 0.641 5.119 4.470 0.012 0.000 0.306 146 S C 1.276 175.900 174.600 0.040 0.000 1.114 146 S CA -0.229 57.993 58.200 0.036 0.000 0.973 146 S CB 0.739 63.971 63.200 0.053 0.000 1.250 146 S HN 0.439 nan 8.310 nan 0.000 0.549 147 G N -0.502 108.328 108.800 0.051 0.000 3.284 147 G HA2 0.507 4.474 3.960 0.012 0.000 0.236 147 G HA3 0.507 4.474 3.960 0.012 0.000 0.236 147 G C 0.608 175.553 174.900 0.075 0.000 1.158 147 G CA 0.220 45.352 45.100 0.053 0.000 0.774 147 G HN 1.354 nan 8.290 nan 0.000 0.545 148 G N -0.620 108.240 108.800 0.100 0.000 2.587 148 G HA2 -0.102 3.866 3.960 0.012 0.000 0.686 148 G HA3 -0.102 3.866 3.960 0.012 0.000 0.686 148 G C -0.420 174.588 174.900 0.181 0.000 1.236 148 G CA -0.929 44.263 45.100 0.152 0.000 0.820 148 G HN 0.408 nan 8.290 nan 0.000 0.645 149 L N 0.561 121.938 121.223 0.256 0.000 2.514 149 L HA 0.312 4.659 4.340 0.012 0.000 0.280 149 L C 0.789 177.748 176.870 0.148 0.000 1.223 149 L CA 0.523 55.504 54.840 0.235 0.000 0.864 149 L CB 0.341 42.556 42.059 0.260 0.000 1.118 149 L HN 0.600 nan 8.230 nan 0.000 0.494 150 K N 4.675 125.150 120.400 0.126 0.000 2.422 150 K HA 0.648 4.976 4.320 0.012 0.000 0.251 150 K C -1.245 175.377 176.600 0.036 0.000 0.933 150 K CA -0.885 55.452 56.287 0.082 0.000 0.798 150 K CB 2.524 35.076 32.500 0.087 0.000 1.238 150 K HN 0.537 nan 8.250 nan 0.000 0.428 151 R N 1.114 121.585 120.500 -0.047 0.000 2.668 151 R HA 0.297 4.644 4.340 0.012 0.000 0.272 151 R C -1.103 175.001 176.300 -0.327 0.000 1.019 151 R CA -0.775 55.215 56.100 -0.183 0.000 0.894 151 R CB 2.081 32.202 30.300 -0.299 0.000 1.228 151 R HN 0.674 nan 8.270 nan 0.000 0.460 152 N N 2.766 121.217 118.700 -0.416 0.000 2.722 152 N HA 0.156 4.904 4.740 0.012 0.000 0.242 152 N C -1.085 174.140 175.510 -0.474 0.000 1.398 152 N CA -0.272 52.462 53.050 -0.526 0.000 0.755 152 N CB 0.480 38.471 38.487 -0.826 0.000 1.268 152 N HN 0.239 nan 8.380 nan 0.000 0.522 153 F N 1.434 120.977 119.950 -0.679 0.000 2.580 153 F HA 0.093 4.627 4.527 0.012 0.000 0.398 153 F C 1.939 177.141 175.800 -0.996 0.000 1.023 153 F CA 0.787 58.063 58.000 -1.207 0.000 1.188 153 F CB -0.564 37.697 39.000 -1.233 0.000 1.005 153 F HN 0.539 nan 8.300 nan 0.000 0.546 154 G N 2.293 110.434 108.800 -1.098 0.000 2.379 154 G HA2 -0.184 3.783 3.960 0.012 0.000 0.297 154 G HA3 -0.184 3.783 3.960 0.012 0.000 0.297 154 G C 1.053 175.833 174.900 -0.201 0.000 1.004 154 G CA 0.524 45.349 45.100 -0.458 0.000 0.921 154 G HN 1.105 nan 8.290 nan 0.000 0.511 155 A N -0.640 122.034 122.820 -0.244 0.000 1.903 155 A HA 0.387 4.714 4.320 0.012 0.000 0.213 155 A C 1.995 179.504 177.584 -0.124 0.000 1.185 155 A CA 1.998 53.923 52.037 -0.187 0.000 0.628 155 A CB -0.497 18.327 19.000 -0.294 0.000 0.830 155 A HN 1.769 nan 8.150 nan 0.000 0.446 156 T N -2.343 112.141 114.554 -0.116 0.000 2.795 156 T HA 0.190 4.548 4.350 0.012 0.000 0.314 156 T C 0.681 175.359 174.700 -0.037 0.000 1.069 156 T CA -0.025 62.032 62.100 -0.072 0.000 1.071 156 T CB 0.598 69.430 68.868 -0.061 0.000 0.988 156 T HN 0.174 nan 8.240 nan 0.000 0.543 157 K N 1.039 121.423 120.400 -0.026 0.000 2.314 157 K HA 0.064 4.391 4.320 0.012 0.000 0.198 157 K C 1.835 178.432 176.600 -0.004 0.000 1.045 157 K CA 0.718 56.999 56.287 -0.011 0.000 0.988 157 K CB -0.131 32.362 32.500 -0.011 0.000 0.783 157 K HN 0.724 nan 8.250 nan 0.000 0.484 158 E N 0.563 120.756 120.200 -0.010 0.000 2.371 158 E HA 0.051 4.408 4.350 0.012 0.000 0.194 158 E C 0.387 176.984 176.600 -0.006 0.000 1.012 158 E CA 0.526 56.919 56.400 -0.011 0.000 0.860 158 E CB 0.311 29.999 29.700 -0.020 0.000 0.811 158 E HN 0.195 nan 8.360 nan 0.000 0.502 159 A N 1.382 124.210 122.820 0.013 0.000 3.355 159 A HA 0.289 4.616 4.320 0.012 0.000 0.290 159 A C -2.070 175.599 177.584 0.142 0.000 0.973 159 A CA -0.910 51.161 52.037 0.056 0.000 0.933 159 A CB 0.435 19.464 19.000 0.049 0.000 1.138 159 A HN -0.044 nan 8.150 nan 0.000 0.490 160 P HA 0.056 nan 4.420 nan 0.000 0.249 160 P C 0.443 177.927 177.300 0.307 0.000 1.229 160 P CA 0.964 64.158 63.100 0.157 0.000 0.788 160 P CB 0.458 32.208 31.700 0.083 0.000 1.072 161 T N -0.925 113.799 114.554 0.283 0.000 2.853 161 T HA 0.457 4.815 4.350 0.012 0.000 0.311 161 T C -1.056 173.539 174.700 -0.176 0.000 1.307 161 T CA -0.727 61.451 62.100 0.130 0.000 1.019 161 T CB 0.771 69.664 68.868 0.042 0.000 1.264 161 T HN -0.221 nan 8.240 nan 0.000 0.497 162 L N 4.429 125.343 121.223 -0.515 0.000 2.417 162 L HA 0.430 4.777 4.340 0.012 0.000 0.268 162 L C -1.626 175.051 176.870 -0.321 0.000 1.158 162 L CA -1.942 52.523 54.840 -0.625 0.000 0.819 162 L CB 0.686 42.287 42.059 -0.764 0.000 1.112 162 L HN 0.555 nan 8.230 nan 0.000 0.458 163 P HA 0.040 nan 4.420 nan 0.000 0.269 163 P C -0.495 176.796 177.300 -0.013 0.000 1.215 163 P CA -0.296 62.720 63.100 -0.139 0.000 0.780 163 P CB 0.522 32.114 31.700 -0.179 0.000 0.898 164 T N -1.296 113.260 114.554 0.004 0.000 2.862 164 T HA 0.288 4.645 4.350 0.012 0.000 0.276 164 T C 1.339 176.062 174.700 0.038 0.000 0.974 164 T CA -0.699 61.410 62.100 0.014 0.000 0.966 164 T CB 1.161 70.031 68.868 0.003 0.000 1.072 164 T HN 0.366 nan 8.240 nan 0.000 0.538 165 R N -0.059 120.449 120.500 0.013 0.000 2.092 165 R HA -0.105 4.243 4.340 0.012 0.000 0.231 165 R C 1.338 177.653 176.300 0.025 0.000 1.119 165 R CA 1.651 57.754 56.100 0.005 0.000 0.970 165 R CB -0.470 29.826 30.300 -0.008 0.000 0.864 165 R HN 0.685 nan 8.270 nan 0.000 0.440 166 D N 0.665 121.080 120.400 0.026 0.000 2.117 166 D HA -0.147 4.500 4.640 0.012 0.000 0.197 166 D C 1.344 177.672 176.300 0.048 0.000 0.987 166 D CA 1.184 55.203 54.000 0.033 0.000 0.829 166 D CB -0.302 40.512 40.800 0.024 0.000 0.961 166 D HN 0.254 nan 8.370 nan 0.000 0.460 167 D N 0.084 120.512 120.400 0.047 0.000 2.144 167 D HA -0.098 4.549 4.640 0.012 0.000 0.199 167 D C 2.252 178.608 176.300 0.093 0.000 0.984 167 D CA 0.492 54.525 54.000 0.056 0.000 0.834 167 D CB -0.125 40.698 40.800 0.040 0.000 0.955 167 D HN 0.113 nan 8.370 nan 0.000 0.465 168 V N 0.950 120.927 119.914 0.106 0.000 2.358 168 V HA -0.200 3.927 4.120 0.012 0.000 0.246 168 V C 2.512 178.692 176.094 0.144 0.000 1.047 168 V CA 0.940 63.319 62.300 0.132 0.000 1.035 168 V CB -0.360 31.506 31.823 0.072 0.000 0.658 168 V HN 0.095 nan 8.190 nan 0.000 0.452 169 L N 0.722 122.005 121.223 0.101 0.000 2.012 169 L HA -0.144 4.204 4.340 0.012 0.000 0.210 169 L C 2.307 179.256 176.870 0.132 0.000 1.073 169 L CA 1.806 56.708 54.840 0.103 0.000 0.748 169 L CB -1.240 40.857 42.059 0.064 0.000 0.891 169 L HN 0.360 nan 8.230 nan 0.000 0.431 170 N N -0.472 118.297 118.700 0.115 0.000 2.223 170 N HA -0.138 4.609 4.740 0.012 0.000 0.185 170 N C 1.809 177.422 175.510 0.171 0.000 1.016 170 N CA 1.415 54.535 53.050 0.118 0.000 0.863 170 N CB -0.234 38.302 38.487 0.082 0.000 0.983 170 N HN 0.393 nan 8.380 nan 0.000 0.429 171 A N 1.284 124.229 122.820 0.208 0.000 1.898 171 A HA 0.008 4.335 4.320 0.012 0.000 0.216 171 A C 2.316 180.213 177.584 0.522 0.000 1.181 171 A CA 0.700 52.922 52.037 0.309 0.000 0.620 171 A CB -0.697 18.459 19.000 0.259 0.000 0.819 171 A HN 0.194 nan 8.150 nan 0.000 0.442 172 L N -0.563 120.934 121.223 0.457 0.000 2.353 172 L HA -0.178 4.169 4.340 0.012 0.000 0.220 172 L C 2.327 179.463 176.870 0.444 0.000 1.133 172 L CA 1.162 56.280 54.840 0.463 0.000 0.798 172 L CB -0.336 41.903 42.059 0.299 0.000 0.922 172 L HN 0.386 nan 8.230 nan 0.000 0.445 173 K N 0.076 120.669 120.400 0.321 0.000 2.217 173 K HA -0.045 4.283 4.320 0.012 0.000 0.202 173 K C 0.499 177.249 176.600 0.251 0.000 1.051 173 K CA 0.442 56.886 56.287 0.262 0.000 0.952 173 K CB -0.056 32.546 32.500 0.170 0.000 0.736 173 K HN 0.117 nan 8.250 nan 0.000 0.453 174 I N 2.120 122.856 120.570 0.275 0.000 2.741 174 I HA -0.132 4.045 4.170 0.012 0.000 0.288 174 I C 1.693 177.890 176.117 0.132 0.000 1.192 174 I CA 0.694 62.129 61.300 0.225 0.000 1.426 174 I CB 0.904 39.063 38.000 0.264 0.000 1.367 174 I HN 0.209 nan 8.210 nan 0.000 0.563 175 T N 1.546 116.131 114.554 0.051 0.000 3.054 175 T HA 0.035 4.392 4.350 0.012 0.000 0.259 175 T C 0.831 175.630 174.700 0.165 0.000 1.092 175 T CA 0.101 62.158 62.100 -0.072 0.000 1.121 175 T CB -0.073 68.814 68.868 0.032 0.000 0.912 175 T HN 0.452 nan 8.240 nan 0.000 0.489 176 Q N 0.312 120.263 119.800 0.253 0.000 2.278 176 Q HA 0.413 4.760 4.340 0.012 0.000 0.257 176 Q C 0.244 176.450 176.000 0.344 0.000 0.928 176 Q CA -0.868 55.114 55.803 0.299 0.000 0.932 176 Q CB 1.074 29.910 28.738 0.163 0.000 1.221 176 Q HN 0.362 nan 8.270 nan 0.000 0.434 177 Y N 2.771 123.258 120.300 0.312 0.000 2.049 177 Y HA -0.137 4.420 4.550 0.012 0.000 0.277 177 Y C 0.286 176.172 175.900 -0.022 0.000 1.143 177 Y CA 2.088 60.182 58.100 -0.010 0.000 1.115 177 Y CB 0.514 39.034 38.460 0.099 0.000 0.975 177 Y HN 0.667 nan 8.280 nan 0.000 0.487 178 D N -1.718 118.739 120.400 0.095 0.000 2.583 178 D HA 0.323 4.971 4.640 0.012 0.000 0.248 178 D C -1.496 174.946 176.300 0.235 0.000 1.209 178 D CA 0.055 54.098 54.000 0.071 0.000 0.848 178 D CB 1.946 42.845 40.800 0.164 0.000 1.431 178 D HN 0.199 nan 8.370 nan 0.000 0.436 179 T N -1.318 113.216 114.554 -0.034 0.000 2.909 179 T HA 0.685 5.042 4.350 0.012 0.000 0.299 179 T C -2.849 171.210 174.700 -1.067 0.000 1.073 179 T CA -1.762 60.073 62.100 -0.442 0.000 0.999 179 T CB 2.034 70.754 68.868 -0.246 0.000 1.098 179 T HN 0.158 nan 8.240 nan 0.000 0.477 180 P HA 0.166 nan 4.420 nan 0.000 0.265 180 P C -2.052 174.807 177.300 -0.735 0.000 1.187 180 P CA -1.016 61.091 63.100 -1.655 0.000 0.766 180 P CB -0.015 31.119 31.700 -0.943 0.000 0.820 181 P HA 0.022 nan 4.420 nan 0.000 0.255 181 P C -0.696 176.472 177.300 -0.219 0.000 1.357 181 P CA -0.125 62.736 63.100 -0.399 0.000 0.839 181 P CB -0.559 31.047 31.700 -0.157 0.000 1.356 182 W N 0.856 122.138 121.300 -0.030 0.000 5.721 182 W HA -0.204 4.464 4.660 0.014 0.000 0.406 182 W C -0.178 176.314 176.519 -0.045 0.000 1.576 182 W CA 0.422 57.750 57.345 -0.029 0.000 0.977 182 W CB -2.828 26.635 29.460 0.006 0.000 2.771 182 W HN 0.244 nan 8.180 nan 0.000 1.435 183 D N -2.474 117.947 120.400 0.034 0.000 3.009 183 D HA 0.373 5.020 4.640 0.012 0.000 0.318 183 D C 0.945 177.150 176.300 -0.158 0.000 1.273 183 D CA -0.648 53.322 54.000 -0.050 0.000 1.001 183 D CB -0.434 40.323 40.800 -0.071 0.000 1.411 183 D HN -0.030 nan 8.370 nan 0.000 0.577 184 M N -0.274 119.135 119.600 -0.318 0.000 2.346 184 M HA -0.077 4.410 4.480 0.012 0.000 0.263 184 M C 1.464 177.612 176.300 -0.254 0.000 1.064 184 M CA 2.196 57.178 55.300 -0.530 0.000 1.083 184 M CB -0.578 31.558 32.600 -0.773 0.000 1.399 184 M HN 0.655 nan 8.290 nan 0.000 0.435 185 T N -3.774 110.672 114.554 -0.179 0.000 3.060 185 T HA 0.155 4.513 4.350 0.012 0.000 0.249 185 T C 0.743 175.377 174.700 -0.111 0.000 1.079 185 T CA -0.294 61.731 62.100 -0.124 0.000 1.013 185 T CB -0.150 68.647 68.868 -0.119 0.000 0.975 185 T HN 0.097 nan 8.240 nan 0.000 0.518 186 S N 2.790 118.418 115.700 -0.120 0.000 2.593 186 S HA 0.100 4.577 4.470 0.012 0.000 0.300 186 S C 0.145 174.684 174.600 -0.101 0.000 1.267 186 S CA -0.140 57.979 58.200 -0.135 0.000 1.065 186 S CB 0.242 63.367 63.200 -0.125 0.000 0.807 186 S HN 0.437 nan 8.310 nan 0.000 0.499 187 Q N 1.920 121.657 119.800 -0.104 0.000 2.248 187 Q HA 0.319 4.667 4.340 0.012 0.000 0.263 187 Q C 0.529 176.497 176.000 -0.055 0.000 1.007 187 Q CA -0.716 55.046 55.803 -0.069 0.000 0.877 187 Q CB 0.505 29.206 28.738 -0.062 0.000 1.315 187 Q HN 0.762 nan 8.270 nan 0.000 0.454 188 N N -0.174 118.511 118.700 -0.025 0.000 2.710 188 N HA -0.217 4.530 4.740 0.012 0.000 0.249 188 N C -1.404 174.110 175.510 0.007 0.000 1.059 188 N CA 1.037 54.090 53.050 0.005 0.000 0.720 188 N CB -0.514 37.978 38.487 0.009 0.000 0.983 188 N HN 0.409 nan 8.380 nan 0.000 0.544 189 S N -0.268 115.414 115.700 -0.029 0.000 2.474 189 S HA 0.392 4.870 4.470 0.012 0.000 0.321 189 S C 0.751 175.282 174.600 -0.114 0.000 1.080 189 S CA -0.665 57.491 58.200 -0.073 0.000 1.106 189 S CB 0.277 63.405 63.200 -0.120 0.000 0.984 189 S HN 0.305 nan 8.310 nan 0.000 0.464 190 F N 6.358 126.121 119.950 -0.312 0.000 2.095 190 F HA -0.015 4.519 4.527 0.012 0.000 0.298 190 F C 2.370 177.880 175.800 -0.485 0.000 1.104 190 F CA 1.748 59.486 58.000 -0.437 0.000 1.232 190 F CB -0.234 38.227 39.000 -0.898 0.000 0.987 190 F HN 0.655 nan 8.300 nan 0.000 0.475 191 R N 0.982 120.985 120.500 -0.829 0.000 2.080 191 R HA -0.256 4.092 4.340 0.012 0.000 0.236 191 R C 2.015 178.029 176.300 -0.477 0.000 1.137 191 R CA 2.135 57.755 56.100 -0.799 0.000 0.943 191 R CB -1.508 28.295 30.300 -0.829 0.000 0.846 191 R HN 0.365 nan 8.270 nan 0.000 0.431 192 N N 0.412 118.925 118.700 -0.311 0.000 2.309 192 N HA -0.124 4.623 4.740 0.012 0.000 0.182 192 N C 1.765 177.169 175.510 -0.176 0.000 1.018 192 N CA 0.981 53.940 53.050 -0.152 0.000 0.876 192 N CB -0.007 38.439 38.487 -0.067 0.000 0.972 192 N HN 0.253 nan 8.380 nan 0.000 0.434 193 Q N 0.285 119.939 119.800 -0.243 0.000 1.990 193 Q HA -0.092 4.255 4.340 0.012 0.000 0.200 193 Q C 2.112 177.957 176.000 -0.258 0.000 0.980 193 Q CA 0.823 56.507 55.803 -0.198 0.000 0.832 193 Q CB -0.584 28.070 28.738 -0.140 0.000 0.897 193 Q HN 0.442 nan 8.270 nan 0.000 0.427 194 L N 0.756 121.713 121.223 -0.444 0.000 2.017 194 L HA -0.228 4.119 4.340 0.012 0.000 0.208 194 L C 2.449 179.175 176.870 -0.239 0.000 1.073 194 L CA 1.558 56.178 54.840 -0.367 0.000 0.745 194 L CB -0.305 41.361 42.059 -0.655 0.000 0.894 194 L HN 0.348 nan 8.230 nan 0.000 0.432 195 E N -0.386 119.593 120.200 -0.368 0.000 2.130 195 E HA -0.224 4.133 4.350 0.012 0.000 0.196 195 E C 1.133 177.473 176.600 -0.434 0.000 0.998 195 E CA 1.203 57.229 56.400 -0.623 0.000 0.806 195 E CB -0.035 29.142 29.700 -0.871 0.000 0.738 195 E HN 0.661 nan 8.360 nan 0.000 0.459 196 G N -1.177 107.384 108.800 -0.398 0.000 2.141 196 G HA2 -0.202 3.765 3.960 0.012 0.000 0.164 196 G HA3 -0.202 3.765 3.960 0.012 0.000 0.164 196 G C 0.258 174.893 174.900 -0.442 0.000 1.009 196 G CA 0.128 44.998 45.100 -0.384 0.000 0.677 196 G HN 0.257 nan 8.290 nan 0.000 0.508 197 F N 0.049 119.920 119.950 -0.133 0.000 2.789 197 F HA 0.439 4.973 4.527 0.012 0.000 0.300 197 F C 1.451 177.196 175.800 -0.091 0.000 1.132 197 F CA -0.579 57.355 58.000 -0.110 0.000 1.404 197 F CB 0.245 39.173 39.000 -0.121 0.000 1.114 197 F HN 0.115 nan 8.300 nan 0.000 0.584 198 I N 1.838 122.429 120.570 0.035 0.000 2.363 198 I HA 0.048 4.225 4.170 0.012 0.000 0.292 198 I C 0.378 176.491 176.117 -0.007 0.000 1.075 198 I CA -0.232 61.074 61.300 0.010 0.000 1.333 198 I CB -0.517 37.475 38.000 -0.014 0.000 1.415 198 I HN 0.154 nan 8.210 nan 0.000 0.502 199 N N 3.655 122.357 118.700 0.003 0.000 2.735 199 N HA -0.152 4.596 4.740 0.012 0.000 0.248 199 N C 0.526 176.025 175.510 -0.019 0.000 1.083 199 N CA 0.901 53.947 53.050 -0.007 0.000 0.703 199 N CB -1.104 37.375 38.487 -0.012 0.000 1.005 199 N HN 0.850 nan 8.380 nan 0.000 0.550 200 G N 0.893 109.688 108.800 -0.008 0.000 2.630 200 G HA2 0.275 4.242 3.960 0.012 0.000 0.236 200 G HA3 0.275 4.242 3.960 0.012 0.000 0.236 200 G C -1.602 173.274 174.900 -0.040 0.000 1.248 200 G CA -0.436 44.638 45.100 -0.043 0.000 0.844 200 G HN 0.132 nan 8.290 nan 0.000 0.588 201 P HA 0.314 nan 4.420 nan 0.000 0.285 201 P C -1.014 176.196 177.300 -0.151 0.000 1.259 201 P CA -0.269 62.748 63.100 -0.139 0.000 0.794 201 P CB 1.751 33.373 31.700 -0.131 0.000 0.940 202 Q N 1.654 121.331 119.800 -0.206 0.000 2.421 202 Q HA 0.409 4.756 4.340 0.012 0.000 0.280 202 Q C 0.966 176.825 176.000 -0.235 0.000 1.085 202 Q CA -0.998 54.694 55.803 -0.185 0.000 0.807 202 Q CB 2.336 30.996 28.738 -0.129 0.000 1.405 202 Q HN 0.409 nan 8.270 nan 0.000 0.419 203 L N 0.356 121.433 121.223 -0.242 0.000 5.518 203 L HA -0.493 3.855 4.340 0.012 0.000 0.053 203 L C 2.008 178.624 176.870 -0.423 0.000 2.611 203 L CA 1.856 56.514 54.840 -0.304 0.000 1.669 203 L CB -1.372 40.638 42.059 -0.081 0.000 2.768 203 L HN 0.951 nan 8.230 nan 0.000 0.930 204 H N 0.498 119.388 119.070 -0.301 0.000 2.260 204 H HA -0.223 4.340 4.556 0.012 0.000 0.288 204 H C 1.876 177.110 175.328 -0.157 0.000 1.094 204 H CA 2.917 58.863 56.048 -0.170 0.000 1.197 204 H CB -0.349 29.347 29.762 -0.110 0.000 1.346 204 H HN 0.543 nan 8.280 nan 0.000 0.486 205 N N 0.018 118.457 118.700 -0.435 0.000 2.104 205 N HA -0.180 4.567 4.740 0.012 0.000 0.190 205 N C 2.393 177.714 175.510 -0.315 0.000 1.024 205 N CA 0.919 53.706 53.050 -0.439 0.000 0.853 205 N CB -0.166 38.032 38.487 -0.482 0.000 1.008 205 N HN 0.382 nan 8.380 nan 0.000 0.424 206 R N 1.227 121.531 120.500 -0.326 0.000 2.096 206 R HA -0.089 4.258 4.340 0.012 0.000 0.235 206 R C 1.869 177.992 176.300 -0.295 0.000 1.127 206 R CA 0.982 56.922 56.100 -0.265 0.000 0.968 206 R CB -0.163 29.975 30.300 -0.270 0.000 0.861 206 R HN 0.033 nan 8.270 nan 0.000 0.440 207 V N 0.706 120.277 119.914 -0.572 0.000 2.343 207 V HA -0.247 3.880 4.120 0.012 0.000 0.247 207 V C 2.299 178.157 176.094 -0.392 0.000 1.051 207 V CA 1.852 63.715 62.300 -0.728 0.000 1.036 207 V CB -0.749 30.130 31.823 -1.573 0.000 0.654 207 V HN 0.459 nan 8.190 nan 0.000 0.451 208 H N 0.242 119.084 119.070 -0.380 0.000 2.319 208 H HA -0.098 4.465 4.556 0.012 0.000 0.299 208 H C 2.642 177.946 175.328 -0.039 0.000 1.092 208 H CA 1.681 57.642 56.048 -0.146 0.000 1.302 208 H CB -0.073 29.601 29.762 -0.147 0.000 1.373 208 H HN 0.241 nan 8.280 nan 0.000 0.497 209 R N -0.140 120.394 120.500 0.057 0.000 2.096 209 R HA -0.158 4.190 4.340 0.012 0.000 0.235 209 R C 2.300 178.640 176.300 0.067 0.000 1.127 209 R CA 0.845 56.965 56.100 0.035 0.000 0.968 209 R CB -1.025 29.267 30.300 -0.013 0.000 0.861 209 R HN 0.434 nan 8.270 nan 0.000 0.440 210 W N 1.089 122.330 121.300 -0.097 0.000 2.355 210 W HA -0.197 4.470 4.660 0.012 0.000 0.309 210 W C 1.948 178.486 176.519 0.032 0.000 1.206 210 W CA 1.291 58.599 57.345 -0.061 0.000 1.284 210 W CB -0.283 29.105 29.460 -0.119 0.000 1.145 210 W HN -0.218 nan 8.180 nan 0.000 0.502 211 V N 1.217 121.307 119.914 0.293 0.000 2.295 211 V HA -0.033 4.094 4.120 0.012 0.000 0.246 211 V C 1.677 177.807 176.094 0.060 0.000 1.049 211 V CA 1.869 64.311 62.300 0.237 0.000 1.024 211 V CB -1.722 30.327 31.823 0.376 0.000 0.648 211 V HN 0.585 nan 8.190 nan 0.000 0.447 212 G N -1.444 107.376 108.800 0.032 0.000 2.693 212 G HA2 0.298 4.265 3.960 0.012 0.000 0.226 212 G HA3 0.298 4.265 3.960 0.012 0.000 0.226 212 G C 0.529 175.433 174.900 0.006 0.000 1.354 212 G CA -0.385 44.686 45.100 -0.047 0.000 0.873 212 G HN 1.760 nan 8.290 nan 0.000 0.562 213 G N -1.717 107.059 108.800 -0.041 0.000 2.564 213 G HA2 -0.075 3.892 3.960 0.012 0.000 0.273 213 G HA3 -0.075 3.892 3.960 0.012 0.000 0.273 213 G C 0.926 175.873 174.900 0.079 0.000 1.242 213 G CA 1.430 46.542 45.100 0.020 0.000 0.951 213 G HN 1.779 nan 8.290 nan 0.000 0.564 214 Q N -0.917 118.957 119.800 0.124 0.000 2.234 214 Q HA 0.094 4.442 4.340 0.012 0.000 0.206 214 Q C 2.868 178.988 176.000 0.200 0.000 0.980 214 Q CA 2.018 57.913 55.803 0.155 0.000 0.869 214 Q CB -0.135 28.716 28.738 0.187 0.000 0.912 214 Q HN 0.503 nan 8.270 nan 0.000 0.436 215 M N -0.969 118.778 119.600 0.245 0.000 2.374 215 M HA -0.014 4.474 4.480 0.012 0.000 0.264 215 M C 1.733 178.231 176.300 0.329 0.000 1.067 215 M CA 1.194 56.712 55.300 0.364 0.000 1.103 215 M CB -0.789 32.031 32.600 0.368 0.000 1.402 215 M HN 0.350 nan 8.290 nan 0.000 0.444 216 G N -0.012 108.894 108.800 0.176 0.000 2.744 216 G HA2 0.193 4.160 3.960 0.012 0.000 0.211 216 G HA3 0.193 4.160 3.960 0.012 0.000 0.211 216 G C 0.432 175.360 174.900 0.047 0.000 1.143 216 G CA 0.442 45.602 45.100 0.101 0.000 0.788 216 G HN 0.389 nan 8.290 nan 0.000 0.534 217 V N -2.910 117.040 119.914 0.061 0.000 2.760 217 V HA 0.486 4.613 4.120 0.012 0.000 0.309 217 V C 1.168 177.291 176.094 0.049 0.000 1.077 217 V CA -0.915 61.400 62.300 0.025 0.000 0.910 217 V CB 1.414 33.254 31.823 0.029 0.000 1.008 217 V HN -0.109 nan 8.190 nan 0.000 0.424 218 V N 3.052 122.964 119.914 -0.003 0.000 2.231 218 V HA -0.139 3.989 4.120 0.012 0.000 0.250 218 V C 0.194 176.391 176.094 0.172 0.000 1.058 218 V CA 3.105 65.433 62.300 0.046 0.000 1.022 218 V CB -1.547 30.158 31.823 -0.196 0.000 0.640 218 V HN 0.946 nan 8.190 nan 0.000 0.445 219 P HA -0.125 nan 4.420 nan 0.000 0.223 219 P C 1.197 178.581 177.300 0.140 0.000 1.144 219 P CA 2.237 65.399 63.100 0.103 0.000 0.783 219 P CB -0.184 31.548 31.700 0.053 0.000 0.771 220 T N -5.657 108.981 114.554 0.139 0.000 2.975 220 T HA 0.476 4.833 4.350 0.012 0.000 0.261 220 T C 1.886 176.676 174.700 0.149 0.000 0.984 220 T CA 0.459 62.641 62.100 0.137 0.000 0.911 220 T CB -0.468 68.473 68.868 0.122 0.000 1.127 220 T HN -0.040 nan 8.240 nan 0.000 0.514 221 A N 3.372 126.292 122.820 0.167 0.000 1.909 221 A HA -0.088 4.240 4.320 0.012 0.000 0.221 221 A C -0.001 177.666 177.584 0.137 0.000 1.223 221 A CA 2.039 54.225 52.037 0.249 0.000 0.658 221 A CB -1.932 17.317 19.000 0.415 0.000 0.831 221 A HN 0.505 nan 8.150 nan 0.000 0.462 222 P HA -0.071 nan 4.420 nan 0.000 0.231 222 P C 0.898 178.326 177.300 0.214 0.000 1.158 222 P CA 0.766 63.610 63.100 -0.425 0.000 0.763 222 P CB -0.221 31.094 31.700 -0.641 0.000 0.805 223 N N -0.487 118.387 118.700 0.290 0.000 2.289 223 N HA -0.105 4.642 4.740 0.012 0.000 0.184 223 N C 0.430 176.298 175.510 0.596 0.000 1.016 223 N CA 1.087 54.422 53.050 0.474 0.000 0.872 223 N CB -0.297 38.390 38.487 0.332 0.000 0.973 223 N HN 0.188 nan 8.380 nan 0.000 0.433 224 D N 0.324 120.972 120.400 0.413 0.000 2.359 224 D HA 0.165 4.812 4.640 0.012 0.000 0.230 224 D C -1.786 174.675 176.300 0.268 0.000 1.118 224 D CA -2.202 51.964 54.000 0.276 0.000 0.844 224 D CB 1.746 42.725 40.800 0.298 0.000 1.059 224 D HN -0.055 nan 8.370 nan 0.000 0.493 225 P HA -0.179 nan 4.420 nan 0.000 0.218 225 P C 1.498 178.967 177.300 0.282 0.000 1.146 225 P CA 0.449 63.559 63.100 0.016 0.000 0.820 225 P CB 0.395 31.531 31.700 -0.940 0.000 0.778 226 V N -1.232 118.794 119.914 0.188 0.000 2.867 226 V HA -0.224 3.903 4.120 0.012 0.000 0.260 226 V C 1.893 178.235 176.094 0.414 0.000 1.099 226 V CA 1.256 63.702 62.300 0.242 0.000 1.122 226 V CB -1.346 30.588 31.823 0.187 0.000 0.708 226 V HN -0.004 nan 8.190 nan 0.000 0.490 227 F N 0.884 121.000 119.950 0.277 0.000 2.115 227 F HA -0.242 4.293 4.527 0.014 0.000 0.300 227 F C 1.724 177.650 175.800 0.210 0.000 1.092 227 F CA 2.313 60.451 58.000 0.231 0.000 1.245 227 F CB -0.477 38.524 39.000 0.003 0.000 0.995 227 F HN 0.307 nan 8.300 nan 0.000 0.481 228 F N -0.604 119.682 119.950 0.559 0.000 2.259 228 F HA -0.115 4.419 4.527 0.011 0.000 0.298 228 F C 1.944 177.961 175.800 0.362 0.000 1.088 228 F CA 0.493 58.743 58.000 0.418 0.000 1.358 228 F CB -0.803 38.306 39.000 0.181 0.000 1.040 228 F HN -0.050 nan 8.300 nan 0.000 0.505 229 L N -0.626 120.899 121.223 0.503 0.000 2.109 229 L HA -0.183 4.165 4.340 0.012 0.000 0.207 229 L C 2.449 179.627 176.870 0.513 0.000 1.086 229 L CA 1.634 56.728 54.840 0.422 0.000 0.760 229 L CB -1.499 40.747 42.059 0.312 0.000 0.910 229 L HN 0.284 nan 8.230 nan 0.000 0.437 230 H N -1.206 118.114 119.070 0.415 0.000 2.270 230 H HA -0.180 4.383 4.556 0.012 0.000 0.299 230 H C 2.065 177.509 175.328 0.192 0.000 1.077 230 H CA 1.722 57.993 56.048 0.373 0.000 1.294 230 H CB 0.088 29.911 29.762 0.102 0.000 1.371 230 H HN 0.360 nan 8.280 nan 0.000 0.491 231 H N -0.085 118.935 119.070 -0.085 0.000 2.489 231 H HA -0.039 4.525 4.556 0.014 0.000 0.293 231 H C 2.195 177.591 175.328 0.114 0.000 1.066 231 H CA 0.881 56.853 56.048 -0.127 0.000 1.305 231 H CB 0.018 29.709 29.762 -0.118 0.000 1.386 231 H HN 0.537 nan 8.280 nan 0.000 0.551 232 A N 0.828 123.839 122.820 0.318 0.000 2.014 232 A HA -0.165 4.162 4.320 0.012 0.000 0.218 232 A C 2.313 179.990 177.584 0.156 0.000 1.163 232 A CA 1.482 53.730 52.037 0.350 0.000 0.652 232 A CB -0.303 18.958 19.000 0.435 0.000 0.808 232 A HN 0.347 nan 8.150 nan 0.000 0.449 233 N N -0.191 118.561 118.700 0.087 0.000 2.207 233 N HA -0.097 4.651 4.740 0.012 0.000 0.182 233 N C 1.451 176.842 175.510 -0.199 0.000 1.020 233 N CA 1.514 54.444 53.050 -0.200 0.000 0.858 233 N CB -0.196 38.106 38.487 -0.309 0.000 0.991 233 N HN 0.112 nan 8.380 nan 0.000 0.427 234 V N 0.512 120.415 119.914 -0.019 0.000 2.343 234 V HA -0.207 3.921 4.120 0.012 0.000 0.247 234 V C 1.807 177.959 176.094 0.096 0.000 1.051 234 V CA 2.156 64.479 62.300 0.038 0.000 1.036 234 V CB -0.690 31.071 31.823 -0.103 0.000 0.654 234 V HN 0.417 nan 8.190 nan 0.000 0.451 235 D N -0.449 120.030 120.400 0.133 0.000 2.219 235 D HA -0.190 4.458 4.640 0.012 0.000 0.205 235 D C 2.338 178.687 176.300 0.082 0.000 0.970 235 D CA 1.053 55.225 54.000 0.287 0.000 0.851 235 D CB -0.087 40.948 40.800 0.393 0.000 0.943 235 D HN 0.286 nan 8.370 nan 0.000 0.488 236 R N 0.014 120.300 120.500 -0.356 0.000 2.073 236 R HA -0.064 4.283 4.340 0.012 0.000 0.229 236 R C 2.010 178.134 176.300 -0.294 0.000 1.120 236 R CA 0.843 56.459 56.100 -0.806 0.000 0.967 236 R CB -0.093 29.376 30.300 -1.384 0.000 0.862 236 R HN 0.195 nan 8.270 nan 0.000 0.436 237 I N 0.094 120.596 120.570 -0.113 0.000 2.208 237 I HA -0.293 3.884 4.170 0.012 0.000 0.245 237 I C 2.214 178.580 176.117 0.415 0.000 1.097 237 I CA 1.071 62.440 61.300 0.116 0.000 1.363 237 I CB -1.441 36.668 38.000 0.181 0.000 1.051 237 I HN 0.415 nan 8.210 nan 0.000 0.413 238 W N 2.395 123.868 121.300 0.288 0.000 2.355 238 W HA -0.136 4.531 4.660 0.011 0.000 0.309 238 W C 2.698 179.445 176.519 0.381 0.000 1.206 238 W CA 1.977 59.604 57.345 0.469 0.000 1.284 238 W CB -0.702 28.994 29.460 0.393 0.000 1.145 238 W HN 0.145 nan 8.180 nan 0.000 0.502 239 A N 0.010 122.906 122.820 0.127 0.000 1.940 239 A HA -0.192 4.135 4.320 0.012 0.000 0.219 239 A C 2.153 179.782 177.584 0.076 0.000 1.176 239 A CA 2.555 54.591 52.037 -0.001 0.000 0.631 239 A CB -1.144 17.844 19.000 -0.020 0.000 0.814 239 A HN 0.173 nan 8.150 nan 0.000 0.446 240 V N -2.362 117.607 119.914 0.091 0.000 2.358 240 V HA -0.243 3.885 4.120 0.012 0.000 0.246 240 V C 2.144 178.305 176.094 0.112 0.000 1.047 240 V CA 1.802 64.144 62.300 0.069 0.000 1.035 240 V CB -0.913 30.933 31.823 0.038 0.000 0.658 240 V HN 0.864 nan 8.190 nan 0.000 0.452 241 W N 0.869 122.172 121.300 0.006 0.000 2.338 241 W HA -0.246 4.422 4.660 0.012 0.000 0.304 241 W C 2.530 179.079 176.519 0.050 0.000 1.212 241 W CA 2.028 59.331 57.345 -0.069 0.000 1.264 241 W CB -0.205 28.956 29.460 -0.498 0.000 1.142 241 W HN 0.247 nan 8.180 nan 0.000 0.512 242 Q N -0.519 119.462 119.800 0.301 0.000 2.226 242 Q HA -0.222 4.125 4.340 0.012 0.000 0.204 242 Q C 1.960 177.925 176.000 -0.058 0.000 0.975 242 Q CA 1.376 57.259 55.803 0.133 0.000 0.866 242 Q CB -0.257 28.529 28.738 0.080 0.000 0.915 242 Q HN 0.341 nan 8.270 nan 0.000 0.440 243 I N -0.051 120.479 120.570 -0.068 0.000 2.400 243 I HA -0.143 4.035 4.170 0.012 0.000 0.248 243 I C 2.122 178.122 176.117 -0.196 0.000 1.109 243 I CA 0.973 62.212 61.300 -0.103 0.000 1.425 243 I CB -0.628 37.337 38.000 -0.057 0.000 1.094 243 I HN 0.218 nan 8.210 nan 0.000 0.425 244 I N 0.322 120.721 120.570 -0.284 0.000 2.252 244 I HA -0.228 3.949 4.170 0.012 0.000 0.245 244 I C 0.714 176.413 176.117 -0.698 0.000 1.102 244 I CA 1.191 62.203 61.300 -0.480 0.000 1.385 244 I CB -0.272 37.395 38.000 -0.555 0.000 1.064 244 I HN 0.196 nan 8.210 nan 0.000 0.414 245 H N 1.803 120.547 119.070 -0.543 0.000 2.683 245 H HA 0.281 4.844 4.556 0.012 0.000 0.270 245 H C 0.465 175.540 175.328 -0.421 0.000 1.201 245 H CA -0.274 55.438 56.048 -0.560 0.000 1.277 245 H CB 0.549 29.735 29.762 -0.961 0.000 1.400 245 H HN 0.355 nan 8.280 nan 0.000 0.504 246 R N 1.909 122.301 120.500 -0.180 0.000 2.312 246 R HA -0.024 4.323 4.340 0.012 0.000 0.205 246 R C 0.392 176.652 176.300 -0.066 0.000 0.904 246 R CA 0.479 56.514 56.100 -0.109 0.000 1.052 246 R CB -0.203 30.039 30.300 -0.096 0.000 1.014 246 R HN 0.418 nan 8.270 nan 0.000 0.503 247 N N -0.067 118.593 118.700 -0.066 0.000 2.453 247 N HA -0.153 4.594 4.740 0.012 0.000 0.183 247 N C 0.305 175.812 175.510 -0.005 0.000 1.041 247 N CA 0.378 53.410 53.050 -0.030 0.000 0.900 247 N CB 0.070 38.543 38.487 -0.023 0.000 0.961 247 N HN 0.121 nan 8.380 nan 0.000 0.443 248 Q N 0.829 120.621 119.800 -0.013 0.000 2.235 248 Q HA 0.391 4.738 4.340 0.012 0.000 0.256 248 Q C -1.018 175.066 176.000 0.140 0.000 0.951 248 Q CA -0.757 55.085 55.803 0.065 0.000 0.890 248 Q CB 1.233 29.986 28.738 0.025 0.000 1.279 248 Q HN 0.548 nan 8.270 nan 0.000 0.444 249 N N -0.158 118.651 118.700 0.182 0.000 2.509 249 N HA 0.331 5.078 4.740 0.012 0.000 0.280 249 N C -1.144 174.460 175.510 0.156 0.000 1.306 249 N CA -0.855 52.278 53.050 0.138 0.000 0.782 249 N CB 0.951 39.420 38.487 -0.029 0.000 1.493 249 N HN 0.456 nan 8.380 nan 0.000 0.498 250 Y N 0.521 120.765 120.300 -0.092 0.000 2.652 250 Y HA -0.024 4.534 4.550 0.013 0.000 0.344 250 Y C -0.368 175.439 175.900 -0.156 0.000 1.254 250 Y CA 0.882 58.791 58.100 -0.319 0.000 1.480 250 Y CB 0.569 38.957 38.460 -0.119 0.000 1.345 250 Y HN 0.491 nan 8.280 nan 0.000 0.617 251 Q N 6.597 125.886 119.800 -0.852 0.000 2.340 251 Q HA 0.355 4.702 4.340 0.012 0.000 0.276 251 Q C -2.741 172.751 176.000 -0.847 0.000 1.048 251 Q CA -2.278 53.256 55.803 -0.447 0.000 0.832 251 Q CB 2.813 31.622 28.738 0.119 0.000 1.373 251 Q HN 0.443 nan 8.270 nan 0.000 0.409 252 P HA 0.154 nan 4.420 nan 0.000 0.276 252 P C -0.055 177.149 177.300 -0.160 0.000 1.244 252 P CA -0.328 62.327 63.100 -0.741 0.000 0.801 252 P CB 1.047 31.976 31.700 -1.285 0.000 1.006 253 M N 0.521 120.093 119.600 -0.048 0.000 2.357 253 M HA 0.073 4.561 4.480 0.012 0.000 0.266 253 M C 0.957 177.321 176.300 0.107 0.000 1.095 253 M CA 1.595 56.944 55.300 0.081 0.000 1.156 253 M CB -0.835 31.774 32.600 0.015 0.000 1.365 253 M HN 0.485 nan 8.290 nan 0.000 0.447 254 K N -1.784 118.645 120.400 0.049 0.000 2.597 254 K HA 0.330 4.657 4.320 0.012 0.000 0.282 254 K C -0.176 176.455 176.600 0.052 0.000 0.975 254 K CA -0.297 56.030 56.287 0.066 0.000 0.867 254 K CB 1.255 33.808 32.500 0.088 0.000 1.465 254 K HN -0.071 nan 8.250 nan 0.000 0.417 255 N N -1.162 117.582 118.700 0.072 0.000 2.850 255 N HA -0.146 4.602 4.740 0.012 0.000 0.249 255 N C -0.420 175.160 175.510 0.117 0.000 1.060 255 N CA 1.559 54.669 53.050 0.100 0.000 0.825 255 N CB -0.992 37.570 38.487 0.125 0.000 1.132 255 N HN 0.938 nan 8.380 nan 0.000 0.564 256 G N -1.126 107.669 108.800 -0.008 0.000 2.613 256 G HA2 0.700 4.667 3.960 0.012 0.000 0.303 256 G HA3 0.700 4.667 3.960 0.012 0.000 0.303 256 G C -2.772 172.140 174.900 0.018 0.000 1.312 256 G CA -1.058 43.996 45.100 -0.078 0.000 1.036 256 G HN 0.118 nan 8.290 nan 0.000 0.513 257 P HA 0.214 nan 4.420 nan 0.000 0.274 257 P C -0.613 176.777 177.300 0.149 0.000 1.231 257 P CA -0.487 62.682 63.100 0.115 0.000 0.790 257 P CB 0.563 32.327 31.700 0.106 0.000 0.951 258 F N 1.980 121.964 119.950 0.056 0.000 2.578 258 F HA 0.348 4.881 4.527 0.010 0.000 0.376 258 F C 1.483 177.352 175.800 0.115 0.000 1.085 258 F CA 1.716 59.762 58.000 0.076 0.000 1.260 258 F CB -0.443 38.602 39.000 0.076 0.000 1.095 258 F HN 0.664 nan 8.300 nan 0.000 0.573 259 G N 3.992 112.408 108.800 -0.640 0.000 2.175 259 G HA2 -0.321 3.646 3.960 0.012 0.000 0.244 259 G HA3 -0.321 3.646 3.960 0.012 0.000 0.244 259 G C 0.713 175.553 174.900 -0.099 0.000 0.982 259 G CA 0.521 45.376 45.100 -0.408 0.000 0.641 259 G HN 0.631 nan 8.290 nan 0.000 0.527 260 Q N 0.070 119.845 119.800 -0.042 0.000 2.316 260 Q HA 0.309 4.657 4.340 0.012 0.000 0.235 260 Q C 0.954 177.005 176.000 0.085 0.000 0.863 260 Q CA 0.433 56.264 55.803 0.047 0.000 0.939 260 Q CB 0.207 28.957 28.738 0.021 0.000 1.108 260 Q HN 0.698 nan 8.270 nan 0.000 0.522 261 N N -0.670 118.057 118.700 0.044 0.000 2.513 261 N HA 0.097 4.844 4.740 0.012 0.000 0.274 261 N C 0.051 175.675 175.510 0.189 0.000 1.189 261 N CA -0.261 52.863 53.050 0.123 0.000 0.975 261 N CB 0.361 38.903 38.487 0.092 0.000 1.157 261 N HN -0.056 nan 8.380 nan 0.000 0.465 262 F N 1.079 121.112 119.950 0.139 0.000 2.111 262 F HA -0.210 4.326 4.527 0.015 0.000 0.300 262 F C 1.378 177.128 175.800 -0.084 0.000 1.088 262 F CA 1.769 59.766 58.000 -0.006 0.000 1.243 262 F CB 0.186 39.251 39.000 0.109 0.000 0.996 262 F HN 0.430 nan 8.300 nan 0.000 0.483 263 R N -0.089 120.383 120.500 -0.047 0.000 2.586 263 R HA 0.120 4.467 4.340 0.012 0.000 0.336 263 R C -0.689 175.562 176.300 -0.081 0.000 1.060 263 R CA -0.273 55.737 56.100 -0.149 0.000 1.079 263 R CB 0.014 30.299 30.300 -0.025 0.000 1.317 263 R HN 0.108 nan 8.270 nan 0.000 0.568 264 D N 1.065 121.404 120.400 -0.102 0.000 2.253 264 D HA 0.203 4.851 4.640 0.012 0.000 0.249 264 D C -2.425 173.743 176.300 -0.221 0.000 1.049 264 D CA -2.038 51.850 54.000 -0.185 0.000 0.929 264 D CB 1.283 41.878 40.800 -0.342 0.000 1.176 264 D HN -0.159 nan 8.370 nan 0.000 0.437 265 P HA 0.225 nan 4.420 nan 0.000 0.275 265 P C -0.495 176.721 177.300 -0.141 0.000 1.228 265 P CA -0.103 62.916 63.100 -0.134 0.000 0.786 265 P CB 0.549 32.222 31.700 -0.045 0.000 0.927 266 M N 2.797 122.380 119.600 -0.028 0.000 2.103 266 M HA 0.240 4.727 4.480 0.012 0.000 0.350 266 M C -0.325 175.963 176.300 -0.021 0.000 1.100 266 M CA -0.812 54.524 55.300 0.061 0.000 1.042 266 M CB 0.332 33.051 32.600 0.198 0.000 1.368 266 M HN 0.329 nan 8.290 nan 0.000 0.404 267 Y N 6.788 126.956 120.300 -0.221 0.000 2.903 267 Y HA -0.022 4.535 4.550 0.012 0.000 0.338 267 Y C -1.513 174.072 175.900 -0.525 0.000 1.265 267 Y CA -0.183 57.622 58.100 -0.492 0.000 1.532 267 Y CB 0.656 38.520 38.460 -0.994 0.000 1.293 267 Y HN 0.462 nan 8.280 nan 0.000 0.609 268 P HA 0.020 nan 4.420 nan 0.000 0.253 268 P C -0.708 175.912 177.300 -1.133 0.000 1.459 268 P CA 0.413 62.362 63.100 -1.918 0.000 0.908 268 P CB 0.023 30.686 31.700 -1.729 0.000 1.470 269 W N -0.179 120.799 121.300 -0.537 0.000 3.075 269 W HA 0.352 5.014 4.660 0.005 0.000 0.334 269 W C 1.028 177.397 176.519 -0.249 0.000 1.288 269 W CA -0.723 56.373 57.345 -0.414 0.000 1.095 269 W CB -0.308 28.858 29.460 -0.490 0.000 1.564 269 W HN -0.158 nan 8.180 nan 0.000 0.629 270 N N -0.878 117.867 118.700 0.075 0.000 2.254 270 N HA -0.000 4.747 4.740 0.012 0.000 0.190 270 N C -0.083 175.419 175.510 -0.013 0.000 1.107 270 N CA 0.136 53.197 53.050 0.018 0.000 0.869 270 N CB 0.456 38.948 38.487 0.008 0.000 0.983 270 N HN 0.100 nan 8.380 nan 0.000 0.487 271 T N 1.259 115.806 114.554 -0.012 0.000 2.928 271 T HA 0.063 4.420 4.350 0.012 0.000 0.305 271 T C 0.728 175.383 174.700 -0.075 0.000 1.035 271 T CA 0.147 62.198 62.100 -0.083 0.000 1.145 271 T CB 0.909 69.677 68.868 -0.168 0.000 0.963 271 T HN 0.163 nan 8.240 nan 0.000 0.545 272 T N 0.842 115.315 114.554 -0.135 0.000 2.952 272 T HA 0.441 4.799 4.350 0.012 0.000 0.286 272 T C -2.130 172.420 174.700 -0.249 0.000 1.024 272 T CA -2.331 59.654 62.100 -0.191 0.000 1.029 272 T CB 1.644 70.364 68.868 -0.247 0.000 1.094 272 T HN 0.090 nan 8.240 nan 0.000 0.515 273 P HA -0.092 nan 4.420 nan 0.000 0.215 273 P C 1.464 178.497 177.300 -0.445 0.000 1.153 273 P CA 1.036 63.886 63.100 -0.415 0.000 0.853 273 P CB 0.111 31.325 31.700 -0.810 0.000 0.788 274 E N -0.102 119.607 120.200 -0.819 0.000 2.097 274 E HA -0.259 4.098 4.350 0.012 0.000 0.196 274 E C 1.307 177.702 176.600 -0.342 0.000 1.000 274 E CA 1.497 57.361 56.400 -0.892 0.000 0.804 274 E CB -0.473 28.433 29.700 -1.323 0.000 0.740 274 E HN 0.148 nan 8.360 nan 0.000 0.454 275 D N -0.090 120.140 120.400 -0.284 0.000 2.228 275 D HA -0.149 4.498 4.640 0.012 0.000 0.203 275 D C 1.601 177.838 176.300 -0.105 0.000 0.988 275 D CA 1.517 55.417 54.000 -0.166 0.000 0.864 275 D CB 0.126 40.832 40.800 -0.155 0.000 0.928 275 D HN 0.318 nan 8.370 nan 0.000 0.469 276 V N -2.984 116.886 119.914 -0.074 0.000 3.176 276 V HA 0.199 4.327 4.120 0.012 0.000 0.332 276 V C 1.575 177.688 176.094 0.032 0.000 1.414 276 V CA -0.231 62.072 62.300 0.005 0.000 1.133 276 V CB 0.337 32.203 31.823 0.072 0.000 1.088 276 V HN -0.140 nan 8.190 nan 0.000 0.473 277 M N 1.139 120.750 119.600 0.018 0.000 2.175 277 M HA 0.097 4.584 4.480 0.012 0.000 0.264 277 M C 1.107 177.349 176.300 -0.097 0.000 1.063 277 M CA 1.142 56.462 55.300 0.033 0.000 1.119 277 M CB -0.913 31.782 32.600 0.159 0.000 1.377 277 M HN 0.621 nan 8.290 nan 0.000 0.415 278 N N 0.908 119.545 118.700 -0.106 0.000 2.527 278 N HA 0.022 4.769 4.740 0.012 0.000 0.236 278 N C 0.656 176.012 175.510 -0.258 0.000 0.999 278 N CA 0.075 53.002 53.050 -0.206 0.000 0.935 278 N CB 0.554 38.941 38.487 -0.166 0.000 1.132 278 N HN 0.347 nan 8.380 nan 0.000 0.511 279 H N 3.291 122.192 119.070 -0.281 0.000 2.421 279 H HA 0.009 4.572 4.556 0.012 0.000 0.298 279 H C 1.438 176.435 175.328 -0.551 0.000 1.087 279 H CA 1.323 57.075 56.048 -0.493 0.000 1.330 279 H CB 0.077 29.465 29.762 -0.623 0.000 1.388 279 H HN 0.427 nan 8.280 nan 0.000 0.526 280 R N 0.743 120.883 120.500 -0.600 0.000 2.096 280 R HA -0.038 4.310 4.340 0.012 0.000 0.235 280 R C 2.115 178.303 176.300 -0.187 0.000 1.127 280 R CA 1.631 57.543 56.100 -0.313 0.000 0.968 280 R CB -0.060 30.054 30.300 -0.310 0.000 0.861 280 R HN 0.402 nan 8.270 nan 0.000 0.440 281 K N 0.523 120.812 120.400 -0.185 0.000 2.211 281 K HA -0.071 4.257 4.320 0.012 0.000 0.203 281 K C 1.758 178.312 176.600 -0.078 0.000 1.050 281 K CA 0.890 57.111 56.287 -0.111 0.000 0.945 281 K CB -0.004 32.435 32.500 -0.102 0.000 0.732 281 K HN 0.206 nan 8.250 nan 0.000 0.451 282 L N -0.241 120.927 121.223 -0.091 0.000 2.552 282 L HA 0.033 4.380 4.340 0.012 0.000 0.227 282 L C 1.122 178.034 176.870 0.069 0.000 1.146 282 L CA 0.596 55.435 54.840 -0.002 0.000 0.858 282 L CB -0.299 41.797 42.059 0.061 0.000 0.969 282 L HN 0.453 nan 8.230 nan 0.000 0.451 283 G N -0.189 108.619 108.800 0.014 0.000 2.134 283 G HA2 -0.288 3.679 3.960 0.012 0.000 0.209 283 G HA3 -0.288 3.679 3.960 0.012 0.000 0.209 283 G C -0.126 174.883 174.900 0.182 0.000 0.993 283 G CA 0.093 45.247 45.100 0.090 0.000 0.669 283 G HN 0.461 nan 8.290 nan 0.000 0.519 284 Y N -1.827 118.508 120.300 0.060 0.000 2.597 284 Y HA 0.803 5.360 4.550 0.012 0.000 0.340 284 Y C -0.342 175.565 175.900 0.012 0.000 1.097 284 Y CA -1.277 56.824 58.100 0.003 0.000 1.037 284 Y CB 1.321 39.732 38.460 -0.082 0.000 1.305 284 Y HN 1.044 nan 8.280 nan 0.000 0.463 285 V N -1.150 118.798 119.914 0.058 0.000 3.159 285 V HA 0.643 4.771 4.120 0.012 0.000 0.308 285 V C -1.843 174.154 176.094 -0.161 0.000 1.190 285 V CA -1.443 60.834 62.300 -0.037 0.000 1.037 285 V CB 1.985 33.847 31.823 0.066 0.000 1.060 285 V HN 0.874 nan 8.190 nan 0.000 0.437 286 Y N 1.282 121.614 120.300 0.054 0.000 2.342 286 Y HA 0.511 5.069 4.550 0.012 0.000 0.334 286 Y C 0.467 176.431 175.900 0.108 0.000 1.067 286 Y CA -0.443 57.709 58.100 0.086 0.000 1.128 286 Y CB 1.069 39.491 38.460 -0.064 0.000 1.200 286 Y HN 0.960 nan 8.280 nan 0.000 0.464 287 D N 3.353 123.933 120.400 0.300 0.000 2.571 287 D HA 0.028 4.676 4.640 0.012 0.000 0.231 287 D C 0.414 176.848 176.300 0.224 0.000 1.133 287 D CA 0.431 54.567 54.000 0.227 0.000 0.862 287 D CB 0.494 41.447 40.800 0.256 0.000 1.179 287 D HN 0.642 nan 8.370 nan 0.000 0.474 288 I N 0.000 120.659 120.570 0.148 0.000 2.984 288 I HA 0.000 4.177 4.170 0.012 0.000 0.288 288 I CA 0.000 61.372 61.300 0.120 0.000 1.566 288 I CB 0.000 38.091 38.000 0.152 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494