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 1e2t_1_G DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.413 175.328 0.142 0.000 0.993 0 H CA 0.000 56.103 56.048 0.091 0.000 1.023 0 H CB 0.000 29.810 29.762 0.081 0.000 1.292 1 M N 3.676 123.358 119.600 0.136 0.000 2.215 1 M HA 0.124 4.604 4.480 -0.000 0.000 0.251 1 M C -0.458 176.006 176.300 0.273 0.000 0.987 1 M CA -0.499 54.986 55.300 0.309 0.000 1.025 1 M CB 1.324 34.056 32.600 0.219 0.000 2.064 1 M HN 0.756 nan 8.290 nan 0.000 0.473 2 T N -0.670 114.124 114.554 0.400 0.000 2.860 2 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 2 T C 1.150 175.999 174.700 0.249 0.000 1.045 2 T CA 0.143 62.433 62.100 0.317 0.000 1.071 2 T CB 1.525 70.555 68.868 0.270 0.000 0.985 2 T HN 0.657 nan 8.240 nan 0.000 0.537 3 S N 1.055 116.884 115.700 0.216 0.000 2.372 3 S HA -0.186 4.283 4.470 -0.000 0.000 0.227 3 S C 1.495 176.263 174.600 0.280 0.000 1.044 3 S CA 1.715 60.044 58.200 0.216 0.000 1.050 3 S CB -0.982 62.331 63.200 0.188 0.000 0.901 3 S HN 0.693 nan 8.310 nan 0.000 0.447 4 F N 1.942 121.967 119.950 0.125 0.000 2.014 4 F HA -0.008 4.518 4.527 -0.000 0.000 0.295 4 F C 1.931 177.773 175.800 0.069 0.000 1.145 4 F CA 1.606 59.646 58.000 0.067 0.000 1.178 4 F CB -1.161 37.832 39.000 -0.012 0.000 0.972 4 F HN 0.256 nan 8.300 nan 0.000 0.476 5 L N 0.779 121.945 121.223 -0.095 0.000 2.230 5 L HA -0.304 4.035 4.340 -0.000 0.000 0.217 5 L C 2.335 179.115 176.870 -0.150 0.000 1.090 5 L CA 2.319 57.007 54.840 -0.253 0.000 0.771 5 L CB -1.559 40.539 42.059 0.066 0.000 0.892 5 L HN 0.502 nan 8.230 nan 0.000 0.438 6 H N -0.584 118.475 119.070 -0.018 0.000 2.269 6 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 6 H C 2.021 177.365 175.328 0.026 0.000 1.058 6 H CA 2.045 58.149 56.048 0.093 0.000 1.246 6 H CB -0.399 29.426 29.762 0.105 0.000 1.376 6 H HN 0.282 nan 8.280 nan 0.000 0.503 7 A N -0.440 122.261 122.820 -0.197 0.000 2.178 7 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 7 A C 2.178 179.595 177.584 -0.278 0.000 1.157 7 A CA 1.390 53.288 52.037 -0.232 0.000 0.689 7 A CB -1.213 17.818 19.000 0.051 0.000 0.787 7 A HN 0.689 nan 8.150 nan 0.000 0.465 8 Y N -0.366 119.587 120.300 -0.578 0.000 2.109 8 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 8 Y C 1.835 177.483 175.900 -0.420 0.000 1.131 8 Y CA 1.632 59.329 58.100 -0.672 0.000 1.121 8 Y CB -0.683 37.170 38.460 -1.011 0.000 0.987 8 Y HN 0.291 nan 8.280 nan 0.000 0.495 9 F N 0.289 120.066 119.950 -0.288 0.000 2.126 9 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 9 F C 2.523 178.148 175.800 -0.292 0.000 1.096 9 F CA 1.901 59.731 58.000 -0.283 0.000 1.255 9 F CB -1.449 37.494 39.000 -0.095 0.000 0.997 9 F HN 0.001 nan 8.300 nan 0.000 0.479 10 T N -0.409 114.078 114.554 -0.112 0.000 2.684 10 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 10 T C 2.122 176.697 174.700 -0.208 0.000 1.036 10 T CA 1.702 63.712 62.100 -0.150 0.000 1.148 10 T CB -0.333 68.397 68.868 -0.231 0.000 0.863 10 T HN 0.176 nan 8.240 nan 0.000 0.436 11 R N 0.553 120.869 120.500 -0.307 0.000 2.115 11 R HA 0.122 4.462 4.340 -0.000 0.000 0.226 11 R C 2.027 177.968 176.300 -0.598 0.000 1.100 11 R CA 0.763 56.618 56.100 -0.407 0.000 0.980 11 R CB -0.296 29.801 30.300 -0.338 0.000 0.875 11 R HN 0.357 nan 8.270 nan 0.000 0.445 12 L N 0.765 121.667 121.223 -0.534 0.000 2.610 12 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 12 L C -0.162 176.567 176.870 -0.235 0.000 1.149 12 L CA 0.162 54.726 54.840 -0.459 0.000 0.872 12 L CB -0.470 41.295 42.059 -0.491 0.000 0.992 12 L HN 0.408 nan 8.230 nan 0.000 0.447 13 H N -1.428 117.578 119.070 -0.106 0.000 2.604 13 H HA -0.195 4.361 4.556 -0.000 0.000 0.321 13 H C 0.053 175.353 175.328 -0.046 0.000 1.132 13 H CA 0.707 56.719 56.048 -0.061 0.000 1.129 13 H CB -1.845 27.889 29.762 -0.046 0.000 1.526 13 H HN 0.440 nan 8.280 nan 0.000 0.415 14 C N 0.629 119.958 119.300 0.048 0.000 3.080 14 C HA 0.572 5.032 4.460 -0.000 0.000 0.307 14 C C -0.155 174.805 174.990 -0.051 0.000 1.311 14 C CA -0.735 58.294 59.018 0.018 0.000 1.533 14 C CB 2.105 29.864 27.740 0.032 0.000 1.970 14 C HN 0.604 nan 8.230 nan 0.000 0.467 15 Q N 2.389 122.122 119.800 -0.113 0.000 2.243 15 Q HA 0.547 4.887 4.340 -0.000 0.000 0.252 15 Q C -2.279 173.423 176.000 -0.497 0.000 0.909 15 Q CA -1.049 54.626 55.803 -0.213 0.000 0.922 15 Q CB 1.049 29.712 28.738 -0.124 0.000 1.215 15 Q HN 0.568 nan 8.270 nan 0.000 0.427 16 P HA -0.062 nan 4.420 nan 0.000 0.271 16 P C -1.139 175.797 177.300 -0.607 0.000 1.197 16 P CA 0.647 63.112 63.100 -1.059 0.000 0.777 16 P CB 0.391 31.829 31.700 -0.437 0.000 0.827 17 L N 0.786 121.749 121.223 -0.434 0.000 2.493 17 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 17 L C 0.910 177.874 176.870 0.157 0.000 0.954 17 L CA -0.237 54.591 54.840 -0.020 0.000 0.844 17 L CB 2.374 44.513 42.059 0.133 0.000 1.302 17 L HN 0.527 nan 8.230 nan 0.000 0.405 18 G N 1.838 110.706 108.800 0.112 0.000 3.104 18 G HA2 0.273 4.233 3.960 -0.000 0.000 0.237 18 G HA3 0.273 4.233 3.960 -0.000 0.000 0.237 18 G C -0.144 174.804 174.900 0.080 0.000 1.035 18 G CA 0.169 45.352 45.100 0.138 0.000 0.844 18 G HN 0.237 nan 8.290 nan 0.000 0.531 19 V N 3.443 123.381 119.914 0.040 0.000 2.334 19 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 19 V C -2.053 173.958 176.094 -0.139 0.000 1.016 19 V CA -1.852 60.424 62.300 -0.039 0.000 0.832 19 V CB 1.844 33.649 31.823 -0.030 0.000 0.999 19 V HN 0.100 nan 8.190 nan 0.000 0.439 20 P HA 0.141 nan 4.420 nan 0.000 0.266 20 P C -0.150 176.702 177.300 -0.747 0.000 1.419 20 P CA 0.395 62.858 63.100 -1.063 0.000 1.112 20 P CB 0.119 31.104 31.700 -1.192 0.000 1.438 21 T N -1.490 112.827 114.554 -0.394 0.000 2.883 21 T HA 0.241 4.590 4.350 -0.000 0.000 0.296 21 T C 1.098 175.790 174.700 -0.013 0.000 1.117 21 T CA -0.747 61.261 62.100 -0.153 0.000 1.006 21 T CB 1.056 69.884 68.868 -0.068 0.000 1.191 21 T HN -0.106 nan 8.240 nan 0.000 0.508 22 V N 0.848 120.716 119.914 -0.076 0.000 2.380 22 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 22 V C 2.781 178.814 176.094 -0.101 0.000 1.063 22 V CA 2.529 64.698 62.300 -0.219 0.000 1.055 22 V CB -0.963 30.688 31.823 -0.287 0.000 0.657 22 V HN 1.017 nan 8.190 nan 0.000 0.455 23 E N 0.167 120.359 120.200 -0.014 0.000 2.106 23 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 23 E C 2.182 178.833 176.600 0.084 0.000 0.984 23 E CA 1.375 57.791 56.400 0.027 0.000 0.806 23 E CB -0.469 29.251 29.700 0.034 0.000 0.750 23 E HN 0.548 nan 8.360 nan 0.000 0.458 24 A N 0.605 123.509 122.820 0.140 0.000 1.902 24 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 24 A C 2.299 180.060 177.584 0.296 0.000 1.181 24 A CA 1.325 53.508 52.037 0.244 0.000 0.623 24 A CB -0.783 18.411 19.000 0.324 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 L N -0.928 120.476 121.223 0.302 0.000 1.976 25 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 25 L C 2.853 179.811 176.870 0.146 0.000 1.071 25 L CA 1.366 56.292 54.840 0.144 0.000 0.746 25 L CB -0.378 41.679 42.059 -0.004 0.000 0.890 25 L HN 0.352 nan 8.230 nan 0.000 0.432 26 R N -0.375 120.161 120.500 0.060 0.000 2.134 26 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 26 R C 2.100 178.475 176.300 0.125 0.000 1.143 26 R CA 2.344 58.481 56.100 0.061 0.000 0.957 26 R CB -1.411 28.904 30.300 0.026 0.000 0.867 26 R HN 0.613 nan 8.270 nan 0.000 0.441 27 T N -1.019 113.615 114.554 0.133 0.000 2.852 27 T HA 0.046 4.396 4.350 -0.000 0.000 0.256 27 T C 2.271 177.062 174.700 0.152 0.000 1.038 27 T CA 0.381 62.560 62.100 0.133 0.000 1.141 27 T CB -0.481 68.452 68.868 0.108 0.000 0.869 27 T HN 0.087 nan 8.240 nan 0.000 0.439 28 L N 0.544 121.878 121.223 0.185 0.000 2.043 28 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 28 L C 3.072 179.972 176.870 0.049 0.000 1.075 28 L CA 1.854 56.793 54.840 0.165 0.000 0.752 28 L CB -0.779 41.449 42.059 0.281 0.000 0.891 28 L HN 0.425 nan 8.230 nan 0.000 0.432 29 H N 0.303 119.390 119.070 0.028 0.000 2.265 29 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 29 H C 2.328 177.649 175.328 -0.012 0.000 1.084 29 H CA 2.111 58.138 56.048 -0.035 0.000 1.261 29 H CB -0.250 29.594 29.762 0.136 0.000 1.360 29 H HN 0.260 nan 8.280 nan 0.000 0.487 30 L N 0.171 121.563 121.223 0.281 0.000 2.131 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 30 L C 2.815 179.774 176.870 0.148 0.000 1.092 30 L CA 1.073 56.054 54.840 0.234 0.000 0.759 30 L CB -0.510 41.670 42.059 0.202 0.000 0.903 30 L HN 0.325 nan 8.230 nan 0.000 0.435 31 A N -0.693 122.180 122.820 0.087 0.000 1.851 31 A HA -0.357 3.963 4.320 -0.000 0.000 0.216 31 A C 2.013 179.570 177.584 -0.044 0.000 1.195 31 A CA 2.127 54.172 52.037 0.014 0.000 0.622 31 A CB -1.108 17.875 19.000 -0.028 0.000 0.831 31 A HN 0.609 nan 8.150 nan 0.000 0.444 32 H N -0.209 118.732 119.070 -0.215 0.000 2.265 32 H HA -0.183 4.373 4.556 -0.000 0.000 0.295 32 H C 2.015 177.240 175.328 -0.173 0.000 1.084 32 H CA 2.196 58.071 56.048 -0.289 0.000 1.261 32 H CB -0.249 29.180 29.762 -0.555 0.000 1.360 32 H HN 0.636 nan 8.280 nan 0.000 0.487 33 N N -1.164 117.589 118.700 0.089 0.000 2.417 33 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 33 N C 1.100 176.656 175.510 0.078 0.000 1.027 33 N CA 1.128 54.205 53.050 0.044 0.000 0.891 33 N CB 0.052 38.605 38.487 0.111 0.000 0.956 33 N HN 0.355 nan 8.380 nan 0.000 0.442 34 C N -1.392 117.967 119.300 0.099 0.000 2.935 34 C HA 0.410 4.869 4.460 -0.000 0.000 0.308 34 C C 2.506 177.540 174.990 0.074 0.000 1.263 34 C CA -0.325 58.769 59.018 0.127 0.000 1.738 34 C CB -0.519 27.308 27.740 0.146 0.000 2.237 34 C HN 0.484 nan 8.230 nan 0.000 0.600 35 A N 0.793 123.602 122.820 -0.020 0.000 1.862 35 A HA 0.295 4.615 4.320 -0.000 0.000 0.211 35 A C 0.833 178.369 177.584 -0.080 0.000 1.220 35 A CA 0.795 52.773 52.037 -0.099 0.000 0.616 35 A CB -0.396 18.438 19.000 -0.277 0.000 0.878 35 A HN 0.490 nan 8.150 nan 0.000 0.453 36 I N 2.911 123.407 120.570 -0.122 0.000 2.281 36 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 36 I C -2.182 173.975 176.117 0.068 0.000 1.085 36 I CA -1.971 59.292 61.300 -0.061 0.000 1.257 36 I CB 0.886 38.788 38.000 -0.164 0.000 1.430 36 I HN 0.226 nan 8.210 nan 0.000 0.489 37 P HA -0.033 nan 4.420 nan 0.000 0.270 37 P C -0.756 176.635 177.300 0.153 0.000 1.223 37 P CA -0.136 63.069 63.100 0.175 0.000 0.785 37 P CB 0.765 32.600 31.700 0.224 0.000 0.923 38 F N 1.699 121.670 119.950 0.036 0.000 2.424 38 F HA 0.339 4.866 4.527 -0.000 0.000 0.356 38 F C 0.288 176.080 175.800 -0.013 0.000 1.110 38 F CA -0.027 57.986 58.000 0.022 0.000 1.161 38 F CB 0.539 39.552 39.000 0.022 0.000 1.115 38 F HN 0.310 nan 8.300 nan 0.000 0.507 39 E N 5.322 125.258 120.200 -0.441 0.000 2.390 39 E HA 0.194 4.544 4.350 -0.000 0.000 0.277 39 E C -1.447 174.841 176.600 -0.521 0.000 0.939 39 E CA -0.618 55.585 56.400 -0.328 0.000 0.769 39 E CB 1.664 31.241 29.700 -0.205 0.000 1.251 39 E HN 0.723 nan 8.360 nan 0.000 0.450 40 N N 4.435 122.923 118.700 -0.353 0.000 2.299 40 N HA 0.003 4.743 4.740 -0.000 0.000 0.246 40 N C 0.808 176.129 175.510 -0.315 0.000 1.254 40 N CA -0.270 52.533 53.050 -0.411 0.000 0.879 40 N CB 0.146 38.598 38.487 -0.058 0.000 1.214 40 N HN 0.370 nan 8.380 nan 0.000 0.510 41 L N 1.313 122.352 121.223 -0.307 0.000 2.265 41 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 41 L C 0.538 177.205 176.870 -0.337 0.000 1.117 41 L CA 1.695 56.346 54.840 -0.314 0.000 0.782 41 L CB -0.735 41.092 42.059 -0.387 0.000 0.914 41 L HN 0.018 nan 8.230 nan 0.000 0.441 42 D N -1.854 118.337 120.400 -0.348 0.000 2.347 42 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 42 D C 2.198 178.327 176.300 -0.284 0.000 0.976 42 D CA 0.594 54.413 54.000 -0.301 0.000 0.884 42 D CB 0.264 40.886 40.800 -0.298 0.000 0.915 42 D HN 0.191 nan 8.370 nan 0.000 0.526 43 V N 0.305 120.030 119.914 -0.315 0.000 2.407 43 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 43 V C 2.251 178.212 176.094 -0.221 0.000 1.041 43 V CA 0.995 63.126 62.300 -0.281 0.000 1.040 43 V CB -0.289 31.378 31.823 -0.259 0.000 0.671 43 V HN 0.236 nan 8.190 nan 0.000 0.455 44 L N 0.104 121.213 121.223 -0.189 0.000 1.988 44 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 44 L C 0.954 177.715 176.870 -0.181 0.000 1.071 44 L CA 0.794 55.537 54.840 -0.161 0.000 0.744 44 L CB -0.671 41.312 42.059 -0.128 0.000 0.893 44 L HN 0.323 nan 8.230 nan 0.000 0.433 45 L N -0.144 120.958 121.223 -0.202 0.000 2.369 45 L HA 0.313 4.653 4.340 -0.000 0.000 0.279 45 L C -2.259 174.521 176.870 -0.149 0.000 1.108 45 L CA -1.870 52.867 54.840 -0.171 0.000 0.852 45 L CB -1.015 40.931 42.059 -0.188 0.000 1.169 45 L HN -0.136 nan 8.230 nan 0.000 0.452 46 P HA 0.019 nan 4.420 nan 0.000 0.261 46 P C -0.547 176.709 177.300 -0.074 0.000 1.183 46 P CA 0.132 63.178 63.100 -0.089 0.000 0.761 46 P CB 0.574 32.245 31.700 -0.048 0.000 0.785 47 R N 2.356 122.806 120.500 -0.083 0.000 3.008 47 R HA 0.091 4.431 4.340 -0.000 0.000 0.284 47 R C -0.521 175.738 176.300 -0.069 0.000 1.187 47 R CA -0.483 55.578 56.100 -0.066 0.000 1.139 47 R CB 1.001 31.245 30.300 -0.093 0.000 1.273 47 R HN 0.356 nan 8.270 nan 0.000 0.410 48 E N 3.771 123.965 120.200 -0.010 0.000 2.481 48 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 48 E C 0.046 176.620 176.600 -0.043 0.000 0.992 48 E CA 0.633 57.042 56.400 0.015 0.000 0.938 48 E CB 0.629 30.362 29.700 0.054 0.000 0.933 48 E HN 0.449 nan 8.360 nan 0.000 0.453 49 I N 4.534 125.086 120.570 -0.030 0.000 2.307 49 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 49 I C 0.531 176.635 176.117 -0.021 0.000 1.054 49 I CA -0.594 60.667 61.300 -0.064 0.000 1.218 49 I CB 0.629 38.594 38.000 -0.058 0.000 1.398 49 I HN 0.088 nan 8.210 nan 0.000 0.475 50 Q N 6.570 126.351 119.800 -0.032 0.000 2.306 50 Q HA 0.340 4.680 4.340 -0.000 0.000 0.241 50 Q C 0.303 176.301 176.000 -0.002 0.000 0.948 50 Q CA -0.160 55.639 55.803 -0.007 0.000 0.886 50 Q CB 2.132 30.872 28.738 0.003 0.000 1.227 50 Q HN 0.687 nan 8.270 nan 0.000 0.457 51 L N 0.815 122.040 121.223 0.004 0.000 3.069 51 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 51 L C 0.211 177.079 176.870 -0.003 0.000 1.201 51 L CA -0.184 54.664 54.840 0.013 0.000 1.015 51 L CB 0.388 42.466 42.059 0.030 0.000 1.371 51 L HN 0.630 nan 8.230 nan 0.000 0.574 52 D N 1.244 121.637 120.400 -0.012 0.000 2.350 52 D HA -0.001 4.639 4.640 -0.000 0.000 0.249 52 D C -0.019 176.251 176.300 -0.051 0.000 1.119 52 D CA -0.381 53.602 54.000 -0.028 0.000 0.886 52 D CB 1.096 41.883 40.800 -0.022 0.000 1.195 52 D HN 0.263 nan 8.370 nan 0.000 0.437 53 E N 1.199 121.343 120.200 -0.092 0.000 2.341 53 E HA 0.124 4.474 4.350 -0.000 0.000 0.256 53 E C -0.335 176.196 176.600 -0.114 0.000 1.125 53 E CA -0.262 56.044 56.400 -0.157 0.000 0.939 53 E CB 0.464 30.011 29.700 -0.255 0.000 0.991 53 E HN 0.590 nan 8.360 nan 0.000 0.458 54 T N 1.512 116.022 114.554 -0.073 0.000 4.099 54 T HA -0.055 4.295 4.350 -0.000 0.000 0.323 54 T C 1.206 175.921 174.700 0.024 0.000 1.346 54 T CA 0.224 62.313 62.100 -0.019 0.000 1.799 54 T CB -1.206 67.664 68.868 0.002 0.000 0.926 54 T HN 0.470 nan 8.240 nan 0.000 0.642 55 A N 1.072 123.911 122.820 0.032 0.000 1.898 55 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 55 A C 2.087 179.720 177.584 0.083 0.000 1.183 55 A CA 1.290 53.382 52.037 0.092 0.000 0.622 55 A CB -0.729 18.309 19.000 0.063 0.000 0.824 55 A HN 0.499 nan 8.150 nan 0.000 0.444 56 L N -0.622 120.612 121.223 0.018 0.000 2.042 56 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 56 L C 2.683 179.563 176.870 0.017 0.000 1.076 56 L CA 1.986 56.833 54.840 0.012 0.000 0.749 56 L CB -0.501 41.547 42.059 -0.018 0.000 0.893 56 L HN 0.602 nan 8.230 nan 0.000 0.432 57 E N 0.464 120.652 120.200 -0.020 0.000 2.031 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 57 E C 1.942 178.400 176.600 -0.236 0.000 0.994 57 E CA 1.510 57.864 56.400 -0.078 0.000 0.800 57 E CB 0.065 29.715 29.700 -0.084 0.000 0.752 57 E HN 0.508 nan 8.360 nan 0.000 0.447 58 E N 0.116 120.267 120.200 -0.081 0.000 2.268 58 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 58 E C 1.937 178.612 176.600 0.126 0.000 0.995 58 E CA 0.623 57.043 56.400 0.033 0.000 0.836 58 E CB 0.083 29.842 29.700 0.097 0.000 0.763 58 E HN 0.125 nan 8.360 nan 0.000 0.491 59 K N 0.680 121.219 120.400 0.231 0.000 2.121 59 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 59 K C 2.052 178.745 176.600 0.154 0.000 1.041 59 K CA 0.231 56.745 56.287 0.379 0.000 0.969 59 K CB 0.217 32.817 32.500 0.166 0.000 0.799 59 K HN 0.044 nan 8.250 nan 0.000 0.456 60 L N 1.186 122.448 121.223 0.065 0.000 2.109 60 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 60 L C 2.230 179.091 176.870 -0.015 0.000 1.086 60 L CA 0.820 55.674 54.840 0.024 0.000 0.760 60 L CB -0.281 41.799 42.059 0.035 0.000 0.910 60 L HN 0.202 nan 8.230 nan 0.000 0.437 61 L N -2.040 119.144 121.223 -0.065 0.000 2.228 61 L HA -0.060 4.280 4.340 -0.000 0.000 0.196 61 L C 2.625 179.510 176.870 0.025 0.000 1.162 61 L CA 0.504 55.278 54.840 -0.111 0.000 0.801 61 L CB -0.980 40.914 42.059 -0.274 0.000 0.983 61 L HN 0.006 nan 8.230 nan 0.000 0.471 62 Y N 0.978 121.290 120.300 0.020 0.000 2.114 62 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 62 Y C 2.554 178.450 175.900 -0.006 0.000 1.165 62 Y CA 0.871 58.971 58.100 0.000 0.000 1.148 62 Y CB -1.284 37.176 38.460 -0.001 0.000 0.972 62 Y HN 0.206 nan 8.280 nan 0.000 0.504 63 A N -0.359 122.565 122.820 0.175 0.000 2.251 63 A HA 0.140 4.460 4.320 -0.000 0.000 0.209 63 A C 0.951 178.586 177.584 0.086 0.000 1.187 63 A CA 0.129 52.232 52.037 0.110 0.000 0.823 63 A CB -0.663 18.411 19.000 0.124 0.000 0.846 63 A HN 0.419 nan 8.150 nan 0.000 0.486 64 R N -0.766 119.778 120.500 0.073 0.000 3.333 64 R HA -0.165 4.175 4.340 -0.000 0.000 0.256 64 R C -0.232 176.099 176.300 0.052 0.000 1.010 64 R CA 1.012 57.135 56.100 0.039 0.000 0.680 64 R CB -1.732 28.584 30.300 0.027 0.000 1.102 64 R HN 0.608 nan 8.270 nan 0.000 0.440 65 R N -0.737 119.803 120.500 0.067 0.000 2.875 65 R HA 0.672 5.012 4.340 -0.000 0.000 0.251 65 R C 0.843 177.159 176.300 0.027 0.000 1.123 65 R CA -0.333 55.808 56.100 0.070 0.000 1.064 65 R CB 1.372 31.734 30.300 0.103 0.000 1.205 65 R HN 0.182 nan 8.270 nan 0.000 0.503 66 G N -1.189 107.608 108.800 -0.005 0.000 2.753 66 G HA2 0.687 4.647 3.960 -0.000 0.000 0.285 66 G HA3 0.687 4.647 3.960 -0.000 0.000 0.285 66 G C -0.741 174.081 174.900 -0.131 0.000 1.344 66 G CA -0.341 44.732 45.100 -0.044 0.000 1.050 66 G HN 0.650 nan 8.290 nan 0.000 0.532 67 G N -1.961 106.727 108.800 -0.187 0.000 2.570 67 G HA2 0.619 4.579 3.960 -0.000 0.000 0.310 67 G HA3 0.619 4.579 3.960 -0.000 0.000 0.310 67 G C -1.412 173.259 174.900 -0.381 0.000 1.266 67 G CA -0.037 44.888 45.100 -0.292 0.000 0.825 67 G HN 1.148 nan 8.290 nan 0.000 0.483 68 Y N -2.008 118.030 120.300 -0.437 0.000 2.857 68 Y HA 0.629 5.179 4.550 -0.000 0.000 0.318 68 Y C 1.787 177.549 175.900 -0.230 0.000 1.313 68 Y CA -1.430 56.364 58.100 -0.510 0.000 1.117 68 Y CB -0.359 37.651 38.460 -0.752 0.000 1.344 68 Y HN 0.812 nan 8.280 nan 0.000 0.525 69 C N 0.710 119.914 119.300 -0.161 0.000 2.170 69 C HA -0.402 4.058 4.460 -0.000 0.000 0.240 69 C C 2.441 177.119 174.990 -0.519 0.000 1.066 69 C CA 2.126 60.857 59.018 -0.478 0.000 1.796 69 C CB -2.097 25.000 27.740 -1.072 0.000 1.555 69 C HN 0.839 nan 8.230 nan 0.000 0.365 70 F N 1.723 121.535 119.950 -0.230 0.000 2.087 70 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 70 F C 2.410 178.152 175.800 -0.097 0.000 1.100 70 F CA 2.281 60.170 58.000 -0.185 0.000 1.226 70 F CB -1.079 37.852 39.000 -0.113 0.000 0.983 70 F HN 0.490 nan 8.300 nan 0.000 0.479 71 E N 0.490 120.791 120.200 0.169 0.000 2.008 71 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 71 E C 2.361 178.993 176.600 0.054 0.000 0.986 71 E CA 1.104 57.559 56.400 0.092 0.000 0.807 71 E CB -0.503 29.240 29.700 0.072 0.000 0.766 71 E HN 0.286 nan 8.360 nan 0.000 0.450 72 L N 1.518 122.777 121.223 0.061 0.000 1.963 72 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 72 L C 2.170 179.058 176.870 0.029 0.000 1.076 72 L CA 1.233 56.132 54.840 0.097 0.000 0.772 72 L CB -0.831 41.281 42.059 0.087 0.000 0.892 72 L HN 0.194 nan 8.230 nan 0.000 0.435 73 N N 0.218 118.873 118.700 -0.076 0.000 2.364 73 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 73 N C 1.748 177.183 175.510 -0.125 0.000 1.022 73 N CA 1.360 54.336 53.050 -0.124 0.000 0.883 73 N CB -0.287 38.044 38.487 -0.260 0.000 0.965 73 N HN 0.474 nan 8.380 nan 0.000 0.438 74 G N 1.108 109.848 108.800 -0.100 0.000 2.394 74 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 74 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 74 G C 1.620 176.484 174.900 -0.061 0.000 1.165 74 G CA 0.184 45.223 45.100 -0.102 0.000 0.784 74 G HN 0.200 nan 8.290 nan 0.000 0.535 75 L N -0.356 120.886 121.223 0.031 0.000 2.005 75 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 75 L C 2.405 179.354 176.870 0.133 0.000 1.072 75 L CA 1.404 56.305 54.840 0.101 0.000 0.744 75 L CB -0.681 41.513 42.059 0.225 0.000 0.895 75 L HN 0.158 nan 8.230 nan 0.000 0.433 76 F N 1.148 121.100 119.950 0.002 0.000 2.091 76 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 76 F C 2.587 178.267 175.800 -0.201 0.000 1.103 76 F CA 2.128 60.067 58.000 -0.103 0.000 1.228 76 F CB -0.828 37.998 39.000 -0.290 0.000 0.984 76 F HN 0.470 nan 8.300 nan 0.000 0.477 77 E N 0.019 120.124 120.200 -0.159 0.000 2.085 77 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 77 E C 2.554 179.043 176.600 -0.185 0.000 0.994 77 E CA 1.365 57.604 56.400 -0.268 0.000 0.801 77 E CB -0.325 29.238 29.700 -0.228 0.000 0.743 77 E HN 0.413 nan 8.360 nan 0.000 0.453 78 R N 0.146 120.553 120.500 -0.155 0.000 2.073 78 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 78 R C 2.291 178.548 176.300 -0.072 0.000 1.134 78 R CA 1.369 57.357 56.100 -0.185 0.000 0.952 78 R CB -0.379 29.666 30.300 -0.425 0.000 0.850 78 R HN 0.221 nan 8.270 nan 0.000 0.433 79 A N 1.573 124.369 122.820 -0.041 0.000 1.842 79 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 79 A C 2.243 179.798 177.584 -0.049 0.000 1.206 79 A CA 1.832 53.767 52.037 -0.169 0.000 0.630 79 A CB -1.057 17.455 19.000 -0.813 0.000 0.839 79 A HN 0.386 nan 8.150 nan 0.000 0.447 80 L N -0.983 120.187 121.223 -0.089 0.000 2.103 80 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 80 L C 2.833 179.744 176.870 0.067 0.000 1.080 80 L CA 2.181 56.928 54.840 -0.156 0.000 0.764 80 L CB -0.601 41.139 42.059 -0.532 0.000 0.890 80 L HN 0.564 nan 8.230 nan 0.000 0.435 81 R N 0.407 120.906 120.500 -0.002 0.000 2.066 81 R HA -0.167 4.172 4.340 -0.000 0.000 0.232 81 R C 1.794 178.136 176.300 0.069 0.000 1.131 81 R CA 2.005 58.125 56.100 0.033 0.000 0.955 81 R CB -0.143 30.137 30.300 -0.033 0.000 0.851 81 R HN 0.245 nan 8.270 nan 0.000 0.432 82 D N 0.213 120.652 120.400 0.065 0.000 2.218 82 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 82 D C 1.553 177.936 176.300 0.138 0.000 0.976 82 D CA 1.002 55.054 54.000 0.088 0.000 0.853 82 D CB 0.076 40.959 40.800 0.139 0.000 0.939 82 D HN 0.347 nan 8.370 nan 0.000 0.481 83 I N -1.001 119.695 120.570 0.210 0.000 3.251 83 I HA 0.061 4.231 4.170 -0.000 0.000 0.277 83 I C 1.602 177.850 176.117 0.218 0.000 1.268 83 I CA 0.611 62.087 61.300 0.295 0.000 1.449 83 I CB 0.179 38.458 38.000 0.466 0.000 1.083 83 I HN 0.179 nan 8.210 nan 0.000 0.464 84 G N 0.317 109.226 108.800 0.181 0.000 2.201 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.212 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.212 84 G C 0.272 175.209 174.900 0.061 0.000 0.994 84 G CA -0.621 44.520 45.100 0.069 0.000 0.644 84 G HN 0.133 nan 8.290 nan 0.000 0.508 85 F N 1.014 120.964 119.950 0.001 0.000 2.456 85 F HA 0.379 4.906 4.527 -0.000 0.000 0.306 85 F C 1.208 176.992 175.800 -0.027 0.000 1.278 85 F CA 0.238 58.229 58.000 -0.016 0.000 1.264 85 F CB 0.404 39.382 39.000 -0.037 0.000 1.253 85 F HN 0.073 nan 8.300 nan 0.000 0.554 86 N N 0.636 119.465 118.700 0.215 0.000 2.558 86 N HA 0.512 5.252 4.740 -0.000 0.000 0.242 86 N C -1.815 173.735 175.510 0.066 0.000 0.979 86 N CA -0.281 52.829 53.050 0.101 0.000 0.931 86 N CB 0.638 39.171 38.487 0.077 0.000 1.122 86 N HN 0.383 nan 8.380 nan 0.000 0.508 87 V N 1.040 120.960 119.914 0.010 0.000 3.040 87 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 87 V C -0.746 175.311 176.094 -0.061 0.000 1.115 87 V CA -1.076 61.190 62.300 -0.057 0.000 0.998 87 V CB 1.935 33.667 31.823 -0.153 0.000 1.042 87 V HN 0.673 nan 8.190 nan 0.000 0.433 88 R N 0.479 120.932 120.500 -0.078 0.000 2.663 88 R HA 0.701 5.041 4.340 -0.000 0.000 0.267 88 R C -1.003 175.247 176.300 -0.083 0.000 1.038 88 R CA -0.594 55.471 56.100 -0.058 0.000 0.886 88 R CB 1.547 31.833 30.300 -0.024 0.000 1.249 88 R HN 0.613 nan 8.270 nan 0.000 0.463 89 S N 1.330 117.000 115.700 -0.051 0.000 2.652 89 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 89 S C -0.083 174.499 174.600 -0.029 0.000 1.243 89 S CA -0.665 57.487 58.200 -0.079 0.000 0.999 89 S CB 0.590 63.757 63.200 -0.055 0.000 0.973 89 S HN 0.343 nan 8.310 nan 0.000 0.544 90 L N 1.269 122.433 121.223 -0.099 0.000 2.350 90 L HA 0.611 4.951 4.340 -0.000 0.000 0.260 90 L C -1.159 175.662 176.870 -0.081 0.000 1.015 90 L CA -0.780 54.020 54.840 -0.066 0.000 0.821 90 L CB 1.397 43.375 42.059 -0.134 0.000 1.370 90 L HN 0.386 nan 8.230 nan 0.000 0.416 91 L N 0.688 121.909 121.223 -0.003 0.000 2.346 91 L HA 0.836 5.175 4.340 -0.000 0.000 0.276 91 L C 0.111 176.992 176.870 0.019 0.000 1.006 91 L CA -0.386 54.450 54.840 -0.008 0.000 0.817 91 L CB 1.999 44.095 42.059 0.062 0.000 1.272 91 L HN 0.717 nan 8.230 nan 0.000 0.421 92 G N 1.698 110.488 108.800 -0.017 0.000 2.730 92 G HA2 0.697 4.657 3.960 -0.000 0.000 0.289 92 G HA3 0.697 4.657 3.960 -0.000 0.000 0.289 92 G C -1.368 173.589 174.900 0.095 0.000 1.341 92 G CA -0.808 44.342 45.100 0.083 0.000 0.932 92 G HN 0.487 nan 8.290 nan 0.000 0.481 93 R N -0.102 120.492 120.500 0.157 0.000 2.343 93 R HA 0.451 4.791 4.340 -0.000 0.000 0.320 93 R C -0.725 175.707 176.300 0.220 0.000 0.956 93 R CA -0.662 55.525 56.100 0.145 0.000 0.836 93 R CB 2.274 32.630 30.300 0.095 0.000 1.151 93 R HN 0.241 nan 8.270 nan 0.000 0.450 94 V N 5.896 125.951 119.914 0.235 0.000 2.421 94 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 94 V C 1.409 177.633 176.094 0.217 0.000 1.031 94 V CA 0.406 62.885 62.300 0.298 0.000 1.032 94 V CB -0.032 31.975 31.823 0.307 0.000 1.009 94 V HN 0.779 nan 8.190 nan 0.000 0.477 95 I N 2.098 122.782 120.570 0.191 0.000 4.025 95 I HA 0.176 4.346 4.170 -0.000 0.000 0.336 95 I C 1.587 177.764 176.117 0.100 0.000 1.390 95 I CA 0.045 61.409 61.300 0.106 0.000 1.099 95 I CB 0.012 38.033 38.000 0.036 0.000 1.049 95 I HN 0.424 nan 8.210 nan 0.000 0.394 96 L N 1.995 123.313 121.223 0.158 0.000 1.976 96 L HA -0.282 4.057 4.340 -0.000 0.000 0.223 96 L C 2.892 179.845 176.870 0.139 0.000 1.081 96 L CA 2.611 57.548 54.840 0.161 0.000 0.784 96 L CB -0.654 41.515 42.059 0.183 0.000 0.896 96 L HN 0.578 nan 8.230 nan 0.000 0.438 97 S N -1.752 114.021 115.700 0.121 0.000 2.520 97 S HA -0.268 4.202 4.470 -0.000 0.000 0.249 97 S C 0.828 175.548 174.600 0.200 0.000 0.983 97 S CA 0.713 58.985 58.200 0.119 0.000 0.958 97 S CB -0.698 62.556 63.200 0.091 0.000 0.750 97 S HN 0.610 nan 8.310 nan 0.000 0.527 98 H N 1.235 120.345 119.070 0.067 0.000 2.794 98 H HA -0.065 4.491 4.556 -0.000 0.000 0.334 98 H C -2.690 172.673 175.328 0.058 0.000 1.154 98 H CA 0.490 56.574 56.048 0.059 0.000 1.129 98 H CB -1.871 27.920 29.762 0.048 0.000 1.600 98 H HN 0.385 nan 8.280 nan 0.000 0.410 99 P HA 0.239 nan 4.420 nan 0.000 0.274 99 P C 0.707 178.095 177.300 0.147 0.000 1.231 99 P CA 0.519 63.709 63.100 0.151 0.000 0.790 99 P CB 0.613 32.385 31.700 0.120 0.000 0.951 100 A N 1.766 124.661 122.820 0.125 0.000 1.908 100 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 100 A C 0.861 178.492 177.584 0.079 0.000 1.181 100 A CA 1.787 53.886 52.037 0.103 0.000 0.627 100 A CB -0.904 18.147 19.000 0.084 0.000 0.818 100 A HN 0.640 nan 8.150 nan 0.000 0.445 101 S N -1.622 114.120 115.700 0.070 0.000 2.536 101 S HA 0.629 5.099 4.470 -0.000 0.000 0.287 101 S C -0.714 173.908 174.600 0.037 0.000 1.101 101 S CA -0.940 57.287 58.200 0.046 0.000 0.950 101 S CB 1.241 64.466 63.200 0.041 0.000 1.056 101 S HN 0.117 nan 8.310 nan 0.000 0.481 102 L N 2.653 123.887 121.223 0.017 0.000 2.615 102 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 102 L C -2.003 174.863 176.870 -0.006 0.000 1.237 102 L CA -0.110 54.735 54.840 0.009 0.000 0.905 102 L CB -0.835 41.221 42.059 -0.005 0.000 1.149 102 L HN 0.585 nan 8.230 nan 0.000 0.499 103 P HA 0.430 nan 4.420 nan 0.000 0.281 103 P C -2.553 174.679 177.300 -0.113 0.000 1.281 103 P CA -1.296 61.781 63.100 -0.038 0.000 0.811 103 P CB 0.303 32.031 31.700 0.047 0.000 1.154 104 P HA 0.181 nan 4.420 nan 0.000 0.277 104 P C -0.642 176.548 177.300 -0.183 0.000 1.276 104 P CA -0.251 62.643 63.100 -0.343 0.000 0.788 104 P CB 0.571 31.806 31.700 -0.775 0.000 1.114 105 R N 0.108 120.518 120.500 -0.149 0.000 2.878 105 R HA 0.187 4.527 4.340 -0.000 0.000 0.239 105 R C 0.842 177.170 176.300 0.046 0.000 1.515 105 R CA 0.072 56.157 56.100 -0.025 0.000 1.210 105 R CB -0.841 29.451 30.300 -0.013 0.000 1.209 105 R HN 0.437 nan 8.270 nan 0.000 0.610 106 T N -0.458 114.155 114.554 0.097 0.000 3.044 106 T HA -0.057 4.293 4.350 -0.000 0.000 0.255 106 T C 0.095 174.902 174.700 0.179 0.000 1.073 106 T CA 0.777 63.014 62.100 0.229 0.000 1.125 106 T CB -0.083 68.945 68.868 0.266 0.000 0.908 106 T HN 0.451 nan 8.240 nan 0.000 0.480 107 H N 1.587 120.621 119.070 -0.060 0.000 2.459 107 H HA 0.602 5.158 4.556 -0.000 0.000 0.332 107 H C -0.133 174.992 175.328 -0.338 0.000 1.094 107 H CA -0.927 54.964 56.048 -0.262 0.000 1.224 107 H CB 0.698 30.338 29.762 -0.203 0.000 1.449 107 H HN -0.026 nan 8.280 nan 0.000 0.484 108 R N 3.967 123.847 120.500 -1.032 0.000 2.486 108 R HA 0.548 4.888 4.340 -0.000 0.000 0.286 108 R C -1.334 174.341 176.300 -1.041 0.000 0.999 108 R CA -0.780 54.823 56.100 -0.828 0.000 0.993 108 R CB 0.502 30.354 30.300 -0.747 0.000 1.084 108 R HN 0.590 nan 8.270 nan 0.000 0.487 109 L N 0.566 121.389 121.223 -0.666 0.000 2.720 109 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 109 L C -1.883 174.747 176.870 -0.400 0.000 1.046 109 L CA -0.969 53.543 54.840 -0.547 0.000 0.886 109 L CB 1.018 42.718 42.059 -0.599 0.000 1.493 109 L HN 0.470 nan 8.230 nan 0.000 0.407 110 L N 1.332 122.351 121.223 -0.339 0.000 2.334 110 L HA 0.737 5.077 4.340 -0.000 0.000 0.272 110 L C -1.011 175.719 176.870 -0.234 0.000 1.020 110 L CA -0.817 53.840 54.840 -0.304 0.000 0.812 110 L CB 1.913 43.728 42.059 -0.405 0.000 1.264 110 L HN 0.673 nan 8.230 nan 0.000 0.439 111 L N 2.921 124.042 121.223 -0.170 0.000 2.349 111 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 111 L C -0.950 175.887 176.870 -0.055 0.000 0.996 111 L CA -0.280 54.507 54.840 -0.088 0.000 0.825 111 L CB 1.793 43.822 42.059 -0.049 0.000 1.243 111 L HN 0.254 nan 8.230 nan 0.000 0.412 112 V N 3.745 123.666 119.914 0.012 0.000 2.540 112 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 112 V C -0.653 175.546 176.094 0.175 0.000 1.035 112 V CA -0.727 61.607 62.300 0.056 0.000 0.873 112 V CB 1.683 33.505 31.823 -0.002 0.000 0.992 112 V HN 0.736 nan 8.190 nan 0.000 0.428 113 D N 4.072 124.569 120.400 0.161 0.000 2.467 113 D HA 0.393 5.032 4.640 -0.000 0.000 0.220 113 D C -1.012 175.402 176.300 0.189 0.000 1.103 113 D CA 0.030 54.138 54.000 0.180 0.000 0.886 113 D CB 1.534 42.402 40.800 0.112 0.000 1.025 113 D HN 0.323 nan 8.370 nan 0.000 0.514 114 V N 4.236 124.303 119.914 0.255 0.000 2.495 114 V HA 0.187 4.307 4.120 -0.000 0.000 0.298 114 V C 0.111 176.332 176.094 0.213 0.000 1.031 114 V CA -0.963 61.433 62.300 0.160 0.000 0.871 114 V CB 1.522 33.371 31.823 0.044 0.000 0.988 114 V HN 0.668 nan 8.190 nan 0.000 0.432 115 E N 3.410 123.678 120.200 0.113 0.000 2.246 115 E HA -0.321 4.029 4.350 -0.000 0.000 0.173 115 E C -0.028 176.656 176.600 0.141 0.000 1.532 115 E CA 0.708 57.176 56.400 0.114 0.000 0.672 115 E CB -1.707 28.065 29.700 0.121 0.000 1.078 115 E HN 0.852 nan 8.360 nan 0.000 0.338 116 D N -0.897 119.567 120.400 0.107 0.000 3.068 116 D HA -0.217 4.423 4.640 -0.000 0.000 0.219 116 D C 0.001 176.358 176.300 0.095 0.000 1.175 116 D CA 2.052 56.105 54.000 0.088 0.000 0.942 116 D CB -0.468 40.370 40.800 0.063 0.000 1.127 116 D HN 0.798 nan 8.370 nan 0.000 0.404 117 E N -0.458 119.834 120.200 0.153 0.000 2.339 117 E HA 0.523 4.873 4.350 -0.000 0.000 0.262 117 E C -0.117 176.569 176.600 0.143 0.000 0.934 117 E CA -0.663 55.789 56.400 0.087 0.000 0.802 117 E CB 1.463 31.175 29.700 0.019 0.000 1.275 117 E HN -0.041 nan 8.360 nan 0.000 0.427 118 Q N 0.771 120.557 119.800 -0.024 0.000 2.331 118 Q HA 0.342 4.682 4.340 -0.000 0.000 0.267 118 Q C -1.469 174.494 176.000 -0.062 0.000 1.006 118 Q CA -0.554 55.275 55.803 0.043 0.000 0.818 118 Q CB 1.436 30.160 28.738 -0.023 0.000 1.276 118 Q HN 0.345 nan 8.270 nan 0.000 0.450 119 W N 3.069 124.348 121.300 -0.035 0.000 2.799 119 W HA 0.611 5.271 4.660 -0.000 0.000 0.349 119 W C -0.376 176.101 176.519 -0.070 0.000 1.100 119 W CA -0.803 56.518 57.345 -0.040 0.000 1.174 119 W CB 0.975 30.439 29.460 0.006 0.000 1.427 119 W HN 0.449 nan 8.180 nan 0.000 0.547 120 I N 0.887 121.572 120.570 0.191 0.000 2.382 120 I HA 0.865 5.035 4.170 -0.000 0.000 0.286 120 I C -0.305 175.859 176.117 0.079 0.000 1.002 120 I CA -1.047 60.277 61.300 0.039 0.000 1.135 120 I CB 1.232 39.200 38.000 -0.053 0.000 1.288 120 I HN 0.371 nan 8.210 nan 0.000 0.448 121 A N 4.299 127.127 122.820 0.013 0.000 2.312 121 A HA 0.751 5.071 4.320 -0.000 0.000 0.326 121 A C -1.027 176.584 177.584 0.044 0.000 1.172 121 A CA -0.308 51.804 52.037 0.125 0.000 0.821 121 A CB 1.151 20.125 19.000 -0.043 0.000 1.166 121 A HN 0.827 nan 8.150 nan 0.000 0.493 122 D N 0.943 121.488 120.400 0.242 0.000 2.591 122 D HA 0.290 4.930 4.640 -0.000 0.000 0.222 122 D C -0.100 176.263 176.300 0.106 0.000 1.360 122 D CA 0.031 54.083 54.000 0.087 0.000 0.967 122 D CB 1.319 42.184 40.800 0.108 0.000 1.456 122 D HN 0.603 nan 8.370 nan 0.000 0.588 123 V N 1.659 121.545 119.914 -0.047 0.000 3.528 123 V HA 0.528 4.648 4.120 -0.000 0.000 0.294 123 V C 1.305 177.406 176.094 0.011 0.000 1.404 123 V CA 0.787 63.012 62.300 -0.125 0.000 1.065 123 V CB 0.808 32.336 31.823 -0.490 0.000 0.904 123 V HN 0.500 nan 8.190 nan 0.000 0.435 124 G N -0.820 108.039 108.800 0.098 0.000 3.337 124 G HA2 0.086 4.046 3.960 -0.000 0.000 0.246 124 G HA3 0.086 4.046 3.960 -0.000 0.000 0.246 124 G C 0.790 175.943 174.900 0.421 0.000 1.131 124 G CA 0.044 45.288 45.100 0.241 0.000 0.773 124 G HN 0.443 nan 8.290 nan 0.000 0.544 125 F N 1.786 121.834 119.950 0.163 0.000 2.780 125 F HA 0.326 4.853 4.527 -0.000 0.000 0.299 125 F C 1.696 177.286 175.800 -0.350 0.000 1.146 125 F CA 0.765 58.757 58.000 -0.013 0.000 1.428 125 F CB 0.352 39.287 39.000 -0.108 0.000 1.115 125 F HN 0.337 nan 8.300 nan 0.000 0.583 126 G N 0.194 108.612 108.800 -0.637 0.000 2.496 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.243 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.243 126 G C 1.148 175.706 174.900 -0.570 0.000 1.176 126 G CA -0.178 44.108 45.100 -1.356 0.000 0.940 126 G HN 0.671 nan 8.290 nan 0.000 0.573 127 G N -0.503 107.997 108.800 -0.501 0.000 2.649 127 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 127 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 127 G C 1.386 176.212 174.900 -0.124 0.000 1.189 127 G CA 2.160 47.115 45.100 -0.241 0.000 0.777 127 G HN 1.056 nan 8.290 nan 0.000 0.602 128 Q N 0.935 120.663 119.800 -0.120 0.000 2.201 128 Q HA 0.270 4.610 4.340 -0.000 0.000 0.217 128 Q C 0.638 176.595 176.000 -0.071 0.000 0.860 128 Q CA -0.070 55.654 55.803 -0.132 0.000 0.984 128 Q CB 0.317 28.767 28.738 -0.479 0.000 1.095 128 Q HN 0.385 nan 8.270 nan 0.000 0.477 129 T N 0.050 114.626 114.554 0.037 0.000 2.791 129 T HA 0.067 4.417 4.350 -0.000 0.000 0.323 129 T C 0.598 175.297 174.700 -0.001 0.000 1.082 129 T CA -0.213 61.915 62.100 0.047 0.000 1.084 129 T CB 0.627 69.536 68.868 0.068 0.000 0.992 129 T HN 0.209 nan 8.240 nan 0.000 0.547 130 L N 1.414 122.621 121.223 -0.027 0.000 2.472 130 L HA 0.269 4.609 4.340 -0.000 0.000 0.260 130 L C 1.496 178.502 176.870 0.227 0.000 1.209 130 L CA -0.241 54.607 54.840 0.013 0.000 0.817 130 L CB 0.388 42.444 42.059 -0.005 0.000 1.106 130 L HN 0.969 nan 8.230 nan 0.000 0.479 131 T N -2.493 112.140 114.554 0.133 0.000 3.209 131 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 131 T C -0.209 174.343 174.700 -0.246 0.000 0.977 131 T CA -0.045 62.139 62.100 0.140 0.000 0.922 131 T CB 0.513 69.571 68.868 0.317 0.000 1.152 131 T HN 0.671 nan 8.240 nan 0.000 0.527 132 A N 1.281 123.718 122.820 -0.638 0.000 2.582 132 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 132 A C -3.285 174.126 177.584 -0.288 0.000 1.059 132 A CA -1.418 50.338 52.037 -0.468 0.000 0.705 132 A CB 0.700 19.664 19.000 -0.060 0.000 1.279 132 A HN 0.037 nan 8.150 nan 0.000 0.404 133 P HA 0.343 nan 4.420 nan 0.000 0.270 133 P C -0.754 176.775 177.300 0.382 0.000 1.216 133 P CA 0.258 63.469 63.100 0.185 0.000 0.788 133 P CB 0.342 32.077 31.700 0.058 0.000 0.883 134 L N 0.716 122.223 121.223 0.474 0.000 2.393 134 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 134 L C 0.393 177.319 176.870 0.092 0.000 1.002 134 L CA -1.037 53.977 54.840 0.291 0.000 0.818 134 L CB 2.276 44.415 42.059 0.132 0.000 1.369 134 L HN 0.265 nan 8.230 nan 0.000 0.412 135 R N 1.183 121.475 120.500 -0.348 0.000 2.410 135 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 135 R C -0.533 175.520 176.300 -0.411 0.000 1.051 135 R CA -0.696 54.965 56.100 -0.733 0.000 1.021 135 R CB 1.126 30.927 30.300 -0.831 0.000 1.032 135 R HN 0.452 nan 8.270 nan 0.000 0.481 136 L N 3.859 124.815 121.223 -0.445 0.000 2.505 136 L HA 0.050 4.390 4.340 -0.000 0.000 0.279 136 L C -0.219 176.423 176.870 -0.380 0.000 1.211 136 L CA 0.742 55.260 54.840 -0.537 0.000 1.059 136 L CB -0.297 41.378 42.059 -0.640 0.000 1.340 136 L HN 0.516 nan 8.230 nan 0.000 0.447 137 Q N 1.792 121.468 119.800 -0.207 0.000 2.426 137 Q HA 0.549 4.889 4.340 -0.000 0.000 0.278 137 Q C -0.969 175.084 176.000 0.089 0.000 1.007 137 Q CA -0.749 55.063 55.803 0.014 0.000 0.850 137 Q CB 2.524 31.231 28.738 -0.051 0.000 1.427 137 Q HN 0.607 nan 8.270 nan 0.000 0.391 138 A N 1.261 124.175 122.820 0.157 0.000 2.287 138 A HA 0.464 4.784 4.320 -0.000 0.000 0.273 138 A C 0.317 177.909 177.584 0.014 0.000 1.091 138 A CA 0.451 52.536 52.037 0.080 0.000 0.817 138 A CB 0.331 19.361 19.000 0.051 0.000 1.069 138 A HN 0.956 nan 8.150 nan 0.000 0.492 139 E N -1.021 119.165 120.200 -0.025 0.000 4.876 139 E HA -0.272 4.078 4.350 -0.000 0.000 0.174 139 E C 0.240 176.857 176.600 0.028 0.000 1.304 139 E CA 2.187 58.584 56.400 -0.004 0.000 2.277 139 E CB -1.882 27.833 29.700 0.025 0.000 1.860 139 E HN 0.683 nan 8.360 nan 0.000 0.382 140 I N 1.821 122.406 120.570 0.026 0.000 3.388 140 I HA -0.162 4.008 4.170 -0.000 0.000 0.298 140 I C 0.597 176.755 176.117 0.067 0.000 1.238 140 I CA 0.742 62.066 61.300 0.039 0.000 1.376 140 I CB -0.391 37.612 38.000 0.005 0.000 1.470 140 I HN 0.316 nan 8.210 nan 0.000 0.547 141 A N 7.967 130.875 122.820 0.147 0.000 2.541 141 A HA 0.134 4.454 4.320 -0.000 0.000 0.293 141 A C 0.477 178.158 177.584 0.161 0.000 1.307 141 A CA -0.196 51.992 52.037 0.252 0.000 0.978 141 A CB -0.219 18.987 19.000 0.344 0.000 1.111 141 A HN 0.745 nan 8.150 nan 0.000 0.535 142 Q N 1.024 120.904 119.800 0.134 0.000 2.306 142 Q HA 0.353 4.693 4.340 -0.000 0.000 0.241 142 Q C -0.326 175.734 176.000 0.100 0.000 0.948 142 Q CA -0.293 55.575 55.803 0.108 0.000 0.886 142 Q CB 0.743 29.542 28.738 0.102 0.000 1.227 142 Q HN 0.747 nan 8.270 nan 0.000 0.457 143 Q N 0.410 120.257 119.800 0.078 0.000 2.309 143 Q HA 0.488 4.828 4.340 -0.000 0.000 0.264 143 Q C -1.332 174.697 176.000 0.047 0.000 1.008 143 Q CA -0.091 55.729 55.803 0.029 0.000 0.853 143 Q CB 2.312 31.064 28.738 0.024 0.000 1.314 143 Q HN 0.551 nan 8.270 nan 0.000 0.448 144 T N 3.317 117.863 114.554 -0.012 0.000 2.933 144 T HA 0.381 4.731 4.350 -0.000 0.000 0.305 144 T C -2.166 172.550 174.700 0.028 0.000 1.092 144 T CA -1.700 60.436 62.100 0.061 0.000 1.008 144 T CB 1.313 70.305 68.868 0.205 0.000 1.102 144 T HN 0.345 nan 8.240 nan 0.000 0.469 145 P HA -0.131 nan 4.420 nan 0.000 0.219 145 P C 0.179 177.323 177.300 -0.261 0.000 1.147 145 P CA 1.556 64.627 63.100 -0.048 0.000 0.821 145 P CB 0.115 31.857 31.700 0.071 0.000 0.771 146 H N -3.491 115.558 119.070 -0.034 0.000 2.923 146 H HA 0.548 5.104 4.556 -0.000 0.000 0.268 146 H C 0.906 176.173 175.328 -0.102 0.000 1.148 146 H CA 0.299 56.299 56.048 -0.080 0.000 1.146 146 H CB 0.667 30.363 29.762 -0.110 0.000 1.607 146 H HN 0.060 nan 8.280 nan 0.000 0.566 147 G N -0.489 108.240 108.800 -0.118 0.000 2.322 147 G HA2 0.238 4.198 3.960 -0.000 0.000 0.295 147 G HA3 0.238 4.198 3.960 -0.000 0.000 0.295 147 G C -1.736 172.798 174.900 -0.610 0.000 1.369 147 G CA -0.949 43.941 45.100 -0.349 0.000 0.821 147 G HN 0.084 nan 8.290 nan 0.000 0.536 148 E N -0.296 119.586 120.200 -0.530 0.000 2.145 148 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 148 E C -1.497 175.016 176.600 -0.144 0.000 0.906 148 E CA -0.689 55.535 56.400 -0.293 0.000 0.761 148 E CB 1.165 30.813 29.700 -0.086 0.000 1.116 148 E HN 0.387 nan 8.360 nan 0.000 0.408 149 Y N 2.377 122.857 120.300 0.301 0.000 2.425 149 Y HA 0.434 4.984 4.550 -0.000 0.000 0.344 149 Y C 0.225 176.113 175.900 -0.021 0.000 0.969 149 Y CA -1.065 57.162 58.100 0.211 0.000 1.052 149 Y CB 1.314 39.827 38.460 0.088 0.000 1.215 149 Y HN 0.333 nan 8.280 nan 0.000 0.451 150 R N 2.980 123.245 120.500 -0.391 0.000 2.598 150 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 150 R C -1.701 174.359 176.300 -0.400 0.000 0.984 150 R CA -0.692 55.013 56.100 -0.659 0.000 0.999 150 R CB 1.365 30.616 30.300 -1.748 0.000 1.114 150 R HN 0.779 nan 8.270 nan 0.000 0.493 151 L N 5.734 126.812 121.223 -0.241 0.000 2.366 151 L HA 0.323 4.663 4.340 -0.000 0.000 0.266 151 L C -0.983 175.860 176.870 -0.045 0.000 1.010 151 L CA -0.560 54.216 54.840 -0.107 0.000 0.879 151 L CB 1.417 43.452 42.059 -0.041 0.000 1.228 151 L HN 0.598 nan 8.230 nan 0.000 0.439 152 M N 3.306 122.846 119.600 -0.100 0.000 2.233 152 M HA 0.325 4.805 4.480 -0.000 0.000 0.355 152 M C -0.060 176.217 176.300 -0.038 0.000 1.191 152 M CA -0.002 55.248 55.300 -0.083 0.000 1.101 152 M CB 1.458 33.964 32.600 -0.155 0.000 1.592 152 M HN 0.528 nan 8.290 nan 0.000 0.461 153 Q N 2.217 121.947 119.800 -0.117 0.000 2.306 153 Q HA 0.593 4.933 4.340 -0.000 0.000 0.265 153 Q C -1.442 174.352 176.000 -0.343 0.000 1.022 153 Q CA -0.422 55.156 55.803 -0.376 0.000 0.853 153 Q CB 2.174 30.442 28.738 -0.784 0.000 1.327 153 Q HN 0.711 nan 8.270 nan 0.000 0.449 154 E N 1.364 121.331 120.200 -0.389 0.000 2.413 154 E HA 0.436 4.786 4.350 -0.000 0.000 0.277 154 E C 0.071 176.486 176.600 -0.308 0.000 0.958 154 E CA -0.396 55.839 56.400 -0.274 0.000 0.779 154 E CB 1.571 31.160 29.700 -0.186 0.000 1.278 154 E HN 0.880 nan 8.360 nan 0.000 0.456 155 G N 1.670 110.334 108.800 -0.227 0.000 2.714 155 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.368 155 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.368 155 G C 0.873 175.605 174.900 -0.279 0.000 1.034 155 G CA 1.794 46.771 45.100 -0.204 0.000 0.867 155 G HN 0.925 nan 8.290 nan 0.000 0.751 156 S N -1.209 114.330 115.700 -0.268 0.000 2.900 156 S HA 0.434 4.904 4.470 -0.000 0.000 0.253 156 S C 0.339 174.749 174.600 -0.317 0.000 1.029 156 S CA 0.864 58.886 58.200 -0.296 0.000 1.096 156 S CB 0.386 63.500 63.200 -0.144 0.000 1.067 156 S HN 1.537 nan 8.310 nan 0.000 0.610 157 T N 0.626 114.983 114.554 -0.329 0.000 2.874 157 T HA 0.574 4.924 4.350 -0.000 0.000 0.321 157 T C -0.137 174.361 174.700 -0.335 0.000 1.075 157 T CA -0.724 61.229 62.100 -0.246 0.000 0.966 157 T CB -0.252 68.537 68.868 -0.132 0.000 1.001 157 T HN 0.383 nan 8.240 nan 0.000 0.476 158 W N 2.380 123.392 121.300 -0.480 0.000 1.902 158 W HA 0.603 5.263 4.660 -0.000 0.000 0.360 158 W C 0.582 176.820 176.519 -0.469 0.000 1.414 158 W CA -0.913 56.121 57.345 -0.519 0.000 1.457 158 W CB 0.274 29.293 29.460 -0.735 0.000 1.279 158 W HN 0.474 nan 8.180 nan 0.000 0.665 159 I N 0.767 121.316 120.570 -0.036 0.000 2.894 159 I HA 0.372 4.542 4.170 -0.000 0.000 0.302 159 I C -1.393 174.691 176.117 -0.055 0.000 1.188 159 I CA -1.263 60.015 61.300 -0.037 0.000 1.014 159 I CB 2.171 40.121 38.000 -0.082 0.000 1.242 159 I HN 0.211 nan 8.210 nan 0.000 0.430 160 L N 4.585 125.700 121.223 -0.180 0.000 2.372 160 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 160 L C -1.081 175.604 176.870 -0.308 0.000 0.989 160 L CA -0.166 54.499 54.840 -0.292 0.000 0.841 160 L CB 1.358 43.108 42.059 -0.516 0.000 1.225 160 L HN 0.606 nan 8.230 nan 0.000 0.414 161 Q N 4.434 124.102 119.800 -0.219 0.000 2.266 161 Q HA 0.509 4.849 4.340 -0.000 0.000 0.261 161 Q C -1.351 174.776 176.000 0.212 0.000 0.985 161 Q CA -0.739 55.007 55.803 -0.095 0.000 0.873 161 Q CB 2.592 31.134 28.738 -0.327 0.000 1.306 161 Q HN 0.564 nan 8.270 nan 0.000 0.447 162 F N -1.425 118.669 119.950 0.241 0.000 2.508 162 F HA 0.639 5.166 4.527 -0.000 0.000 0.325 162 F C -0.469 175.637 175.800 0.509 0.000 1.090 162 F CA -1.712 56.606 58.000 0.531 0.000 0.945 162 F CB 0.967 40.282 39.000 0.527 0.000 1.156 162 F HN 0.295 nan 8.300 nan 0.000 0.463 163 R N 3.075 123.791 120.500 0.361 0.000 2.399 163 R HA 0.158 4.498 4.340 -0.000 0.000 0.324 163 R C -1.181 175.027 176.300 -0.153 0.000 1.030 163 R CA 0.380 56.376 56.100 -0.174 0.000 0.984 163 R CB -0.597 29.460 30.300 -0.405 0.000 0.961 163 R HN 0.790 nan 8.270 nan 0.000 0.433 164 H N 3.884 122.717 119.070 -0.395 0.000 2.689 164 H HA 0.157 4.713 4.556 -0.000 0.000 0.346 164 H C -0.738 174.544 175.328 -0.077 0.000 1.037 164 H CA -0.514 55.370 56.048 -0.275 0.000 1.234 164 H CB 0.551 30.027 29.762 -0.476 0.000 1.572 164 H HN 0.879 nan 8.280 nan 0.000 0.524 165 H N 5.139 124.098 119.070 -0.185 0.000 2.591 165 H HA -0.209 4.347 4.556 -0.000 0.000 0.325 165 H C 0.511 175.874 175.328 0.057 0.000 1.096 165 H CA 0.641 56.678 56.048 -0.017 0.000 1.108 165 H CB -0.184 29.671 29.762 0.155 0.000 1.590 165 H HN 0.828 nan 8.280 nan 0.000 0.399 166 E N -2.147 118.082 120.200 0.048 0.000 4.363 166 E HA -0.282 4.068 4.350 -0.000 0.000 0.168 166 E C 0.800 177.338 176.600 -0.103 0.000 1.142 166 E CA 2.121 58.505 56.400 -0.027 0.000 2.522 166 E CB -1.139 28.567 29.700 0.009 0.000 1.706 166 E HN 0.861 nan 8.360 nan 0.000 0.510 167 H N 0.128 119.093 119.070 -0.176 0.000 2.645 167 H HA 0.449 5.005 4.556 -0.000 0.000 0.308 167 H C -0.251 174.926 175.328 -0.251 0.000 1.495 167 H CA -0.603 55.296 56.048 -0.249 0.000 1.518 167 H CB -0.202 29.515 29.762 -0.076 0.000 1.752 167 H HN 0.186 nan 8.280 nan 0.000 0.797 168 W N 0.069 121.085 121.300 -0.474 0.000 2.313 168 W HA 0.311 4.971 4.660 -0.000 0.000 0.328 168 W C -0.059 176.055 176.519 -0.674 0.000 1.197 168 W CA -0.424 56.637 57.345 -0.474 0.000 1.235 168 W CB 0.925 30.281 29.460 -0.173 0.000 1.158 168 W HN 0.546 nan 8.180 nan 0.000 0.578 169 Q N 2.042 121.713 119.800 -0.215 0.000 2.305 169 Q HA 0.381 4.721 4.340 -0.000 0.000 0.271 169 Q C -0.998 174.925 176.000 -0.128 0.000 1.046 169 Q CA -0.471 55.145 55.803 -0.311 0.000 0.798 169 Q CB 1.761 30.046 28.738 -0.755 0.000 1.286 169 Q HN 0.363 nan 8.270 nan 0.000 0.435 170 S N 4.396 120.081 115.700 -0.025 0.000 2.586 170 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 170 S C 0.385 175.027 174.600 0.070 0.000 1.281 170 S CA -0.437 57.756 58.200 -0.012 0.000 1.035 170 S CB 0.919 64.085 63.200 -0.056 0.000 0.962 170 S HN 0.847 nan 8.310 nan 0.000 0.512 171 M N 0.395 119.963 119.600 -0.053 0.000 3.101 171 M HA 0.270 4.750 4.480 -0.000 0.000 0.236 171 M C -0.527 175.730 176.300 -0.073 0.000 1.538 171 M CA 0.513 55.732 55.300 -0.135 0.000 1.309 171 M CB 0.263 32.501 32.600 -0.603 0.000 1.141 171 M HN 0.835 nan 8.290 nan 0.000 0.579 172 Y N -0.955 119.284 120.300 -0.102 0.000 2.728 172 Y HA 0.651 5.201 4.550 -0.000 0.000 0.330 172 Y C -1.005 174.940 175.900 0.076 0.000 1.234 172 Y CA -2.760 55.339 58.100 -0.003 0.000 1.070 172 Y CB 0.549 38.993 38.460 -0.027 0.000 1.300 172 Y HN 0.356 nan 8.280 nan 0.000 0.467 173 C N 0.686 120.290 119.300 0.506 0.000 2.889 173 C HA 0.994 5.454 4.460 -0.000 0.000 0.307 173 C C -0.913 174.375 174.990 0.496 0.000 1.251 173 C CA -1.133 58.119 59.018 0.391 0.000 1.593 173 C CB 0.721 28.541 27.740 0.134 0.000 2.104 173 C HN 1.254 nan 8.230 nan 0.000 0.476 174 F N -0.494 119.581 119.950 0.209 0.000 2.779 174 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 174 F C -1.509 174.402 175.800 0.185 0.000 1.164 174 F CA -0.739 57.350 58.000 0.149 0.000 0.924 174 F CB 1.045 40.115 39.000 0.116 0.000 1.348 174 F HN 0.796 nan 8.300 nan 0.000 0.467 175 D N 0.700 121.308 120.400 0.346 0.000 2.596 175 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 175 D C -0.532 175.950 176.300 0.304 0.000 1.181 175 D CA -0.553 53.586 54.000 0.232 0.000 0.856 175 D CB 2.343 43.205 40.800 0.103 0.000 1.498 175 D HN 0.568 nan 8.370 nan 0.000 0.446 176 L N 0.938 122.321 121.223 0.266 0.000 2.713 176 L HA 0.204 4.544 4.340 -0.000 0.000 0.245 176 L C 1.364 178.311 176.870 0.129 0.000 1.169 176 L CA 0.395 55.365 54.840 0.216 0.000 0.962 176 L CB -0.859 41.325 42.059 0.207 0.000 1.161 176 L HN 0.564 nan 8.230 nan 0.000 0.427 177 G N -0.812 108.053 108.800 0.108 0.000 2.441 177 G HA2 0.340 4.300 3.960 -0.000 0.000 0.243 177 G HA3 0.340 4.300 3.960 -0.000 0.000 0.243 177 G C 0.064 174.990 174.900 0.043 0.000 1.281 177 G CA -0.506 44.630 45.100 0.060 0.000 0.854 177 G HN -0.046 nan 8.290 nan 0.000 0.560 178 V N 2.229 122.156 119.914 0.021 0.000 2.999 178 V HA 0.107 4.227 4.120 -0.000 0.000 0.307 178 V C 0.173 176.258 176.094 -0.016 0.000 1.084 178 V CA 0.049 62.352 62.300 0.004 0.000 1.155 178 V CB 1.087 32.907 31.823 -0.006 0.000 0.975 178 V HN 0.702 nan 8.190 nan 0.000 0.490 179 Q N 2.161 121.942 119.800 -0.031 0.000 2.433 179 Q HA 0.563 4.902 4.340 -0.000 0.000 0.279 179 Q C -1.087 174.832 176.000 -0.134 0.000 1.105 179 Q CA -0.789 54.956 55.803 -0.097 0.000 0.815 179 Q CB 2.540 31.217 28.738 -0.101 0.000 1.403 179 Q HN 0.694 nan 8.270 nan 0.000 0.435 180 Q N 0.680 120.352 119.800 -0.213 0.000 2.351 180 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 180 Q C 0.739 176.581 176.000 -0.263 0.000 1.077 180 Q CA -0.879 54.819 55.803 -0.175 0.000 0.843 180 Q CB 1.469 30.131 28.738 -0.126 0.000 1.367 180 Q HN 0.498 nan 8.270 nan 0.000 0.449 181 Q N 0.722 120.441 119.800 -0.136 0.000 2.096 181 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 181 Q C 1.861 177.780 176.000 -0.135 0.000 0.993 181 Q CA 2.420 58.176 55.803 -0.079 0.000 0.862 181 Q CB -0.166 28.558 28.738 -0.023 0.000 0.915 181 Q HN 0.845 nan 8.270 nan 0.000 0.416 182 S N 0.818 116.438 115.700 -0.133 0.000 2.383 182 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 182 S C 1.424 175.920 174.600 -0.173 0.000 1.030 182 S CA 1.406 59.529 58.200 -0.129 0.000 1.002 182 S CB -0.294 62.841 63.200 -0.110 0.000 0.829 182 S HN 0.259 nan 8.310 nan 0.000 0.467 183 D N 1.391 121.645 120.400 -0.244 0.000 2.221 183 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 183 D C 1.644 177.778 176.300 -0.276 0.000 0.982 183 D CA 1.356 55.202 54.000 -0.258 0.000 0.857 183 D CB -0.352 40.272 40.800 -0.293 0.000 0.934 183 D HN 0.707 nan 8.370 nan 0.000 0.475 184 H N -0.711 118.309 119.070 -0.083 0.000 2.465 184 H HA 0.050 4.606 4.556 -0.000 0.000 0.289 184 H C 2.263 177.355 175.328 -0.393 0.000 1.022 184 H CA 0.174 56.125 56.048 -0.162 0.000 1.340 184 H CB 0.384 30.154 29.762 0.013 0.000 1.437 184 H HN -0.080 nan 8.280 nan 0.000 0.539 185 V N 0.956 120.779 119.914 -0.153 0.000 2.407 185 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 185 V C 2.379 178.395 176.094 -0.130 0.000 1.055 185 V CA 1.965 64.176 62.300 -0.148 0.000 1.049 185 V CB -0.443 31.323 31.823 -0.095 0.000 0.662 185 V HN 0.455 nan 8.190 nan 0.000 0.455 186 M N 0.634 120.170 119.600 -0.107 0.000 2.132 186 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 186 M C 2.108 178.416 176.300 0.014 0.000 1.065 186 M CA 2.130 57.430 55.300 -0.000 0.000 1.122 186 M CB -0.566 32.018 32.600 -0.027 0.000 1.365 186 M HN 0.379 nan 8.290 nan 0.000 0.411 187 G N 0.584 109.286 108.800 -0.163 0.000 2.446 187 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 187 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 187 G C 1.357 176.013 174.900 -0.407 0.000 1.168 187 G CA 1.259 46.253 45.100 -0.176 0.000 0.771 187 G HN 0.622 nan 8.290 nan 0.000 0.551 188 N N -0.254 117.858 118.700 -0.979 0.000 2.120 188 N HA -0.146 4.593 4.740 -0.000 0.000 0.188 188 N C 2.058 177.573 175.510 0.007 0.000 1.024 188 N CA 1.145 53.863 53.050 -0.554 0.000 0.852 188 N CB -0.252 37.972 38.487 -0.439 0.000 1.003 188 N HN 0.237 nan 8.380 nan 0.000 0.424 189 F N 1.946 121.878 119.950 -0.031 0.000 2.091 189 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 189 F C 2.332 178.284 175.800 0.254 0.000 1.103 189 F CA 1.506 59.599 58.000 0.156 0.000 1.228 189 F CB -0.773 38.291 39.000 0.105 0.000 0.984 189 F HN 0.244 nan 8.300 nan 0.000 0.477 190 W N 0.852 122.166 121.300 0.023 0.000 2.352 190 W HA -0.235 4.425 4.660 -0.000 0.000 0.322 190 W C 2.395 178.936 176.519 0.037 0.000 1.208 190 W CA 2.143 59.478 57.345 -0.017 0.000 1.286 190 W CB -0.943 28.509 29.460 -0.013 0.000 1.167 190 W HN -0.017 nan 8.180 nan 0.000 0.469 191 S N 1.013 116.868 115.700 0.259 0.000 2.380 191 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 191 S C 1.927 176.539 174.600 0.020 0.000 1.043 191 S CA 2.089 60.390 58.200 0.169 0.000 1.038 191 S CB -0.741 62.535 63.200 0.126 0.000 0.872 191 S HN 0.418 nan 8.310 nan 0.000 0.456 192 A N -0.249 122.523 122.820 -0.079 0.000 2.132 192 A HA 0.082 4.402 4.320 -0.000 0.000 0.213 192 A C 1.560 178.821 177.584 -0.539 0.000 1.154 192 A CA 0.533 52.399 52.037 -0.285 0.000 0.753 192 A CB -0.154 18.634 19.000 -0.354 0.000 0.826 192 A HN 0.546 nan 8.150 nan 0.000 0.469 193 H N -4.175 114.705 119.070 -0.315 0.000 3.205 193 H HA 0.031 4.587 4.556 -0.000 0.000 0.252 193 H C -0.374 174.746 175.328 -0.348 0.000 1.015 193 H CA -0.530 55.279 56.048 -0.400 0.000 1.192 193 H CB -0.072 29.260 29.762 -0.717 0.000 1.474 193 H HN 0.564 nan 8.280 nan 0.000 0.484 194 W N 5.689 126.656 121.300 -0.554 0.000 2.489 194 W HA 0.122 4.782 4.660 -0.000 0.000 0.327 194 W C -1.638 174.632 176.519 -0.415 0.000 1.436 194 W CA -2.176 54.769 57.345 -0.668 0.000 1.315 194 W CB 0.479 29.069 29.460 -1.450 0.000 1.373 194 W HN 0.013 nan 8.180 nan 0.000 0.557 195 P HA -0.349 nan 4.420 nan 0.000 0.222 195 P C 1.127 178.172 177.300 -0.425 0.000 1.155 195 P CA 2.295 65.113 63.100 -0.471 0.000 0.890 195 P CB 0.233 31.646 31.700 -0.478 0.000 0.790 196 Q N -1.048 118.215 119.800 -0.894 0.000 2.365 196 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 196 Q C 0.638 176.603 176.000 -0.058 0.000 0.929 196 Q CA 0.238 55.726 55.803 -0.525 0.000 0.948 196 Q CB -0.349 27.892 28.738 -0.828 0.000 1.043 196 Q HN 0.174 nan 8.270 nan 0.000 0.505 197 S N 1.940 117.657 115.700 0.028 0.000 2.510 197 S HA -0.012 4.458 4.470 -0.000 0.000 0.279 197 S C 1.410 176.066 174.600 0.094 0.000 1.284 197 S CA -0.432 57.867 58.200 0.164 0.000 1.059 197 S CB 0.381 63.630 63.200 0.081 0.000 0.901 197 S HN 0.482 nan 8.310 nan 0.000 0.491 198 H N 4.845 123.946 119.070 0.051 0.000 2.421 198 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 198 H C 1.140 176.301 175.328 -0.279 0.000 1.087 198 H CA 1.530 57.488 56.048 -0.150 0.000 1.330 198 H CB -0.596 29.022 29.762 -0.239 0.000 1.388 198 H HN 0.742 nan 8.280 nan 0.000 0.526 199 F N 1.798 121.396 119.950 -0.586 0.000 2.449 199 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 199 F C 2.307 177.973 175.800 -0.225 0.000 1.092 199 F CA 0.965 58.796 58.000 -0.283 0.000 1.446 199 F CB -0.157 38.741 39.000 -0.171 0.000 1.084 199 F HN 0.145 nan 8.300 nan 0.000 0.567 200 R N -1.162 119.206 120.500 -0.221 0.000 2.334 200 R HA 0.089 4.429 4.340 -0.000 0.000 0.216 200 R C 0.612 176.546 176.300 -0.609 0.000 0.905 200 R CA 0.255 56.108 56.100 -0.412 0.000 1.064 200 R CB -0.067 29.888 30.300 -0.576 0.000 1.046 200 R HN 0.374 nan 8.270 nan 0.000 0.508 201 H N -0.224 118.725 119.070 -0.202 0.000 2.893 201 H HA 0.186 4.742 4.556 -0.000 0.000 0.270 201 H C -0.277 174.648 175.328 -0.672 0.000 1.095 201 H CA 0.189 56.020 56.048 -0.361 0.000 1.186 201 H CB 0.516 30.018 29.762 -0.433 0.000 1.562 201 H HN 0.365 nan 8.280 nan 0.000 0.536 202 H N -1.926 117.082 119.070 -0.103 0.000 3.081 202 H HA 0.132 4.688 4.556 -0.000 0.000 0.322 202 H C -1.482 173.918 175.328 0.119 0.000 1.266 202 H CA -1.105 54.868 56.048 -0.126 0.000 1.279 202 H CB 1.051 30.680 29.762 -0.221 0.000 1.954 202 H HN -0.076 nan 8.280 nan 0.000 0.530 203 L N 2.609 124.033 121.223 0.334 0.000 2.410 203 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 203 L C -1.028 175.889 176.870 0.079 0.000 1.152 203 L CA 0.152 55.085 54.840 0.155 0.000 0.855 203 L CB 0.259 42.356 42.059 0.064 0.000 1.129 203 L HN 0.554 nan 8.230 nan 0.000 0.463 204 L N 6.804 128.084 121.223 0.095 0.000 2.406 204 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 204 L C -0.550 176.390 176.870 0.116 0.000 0.980 204 L CA -0.275 54.635 54.840 0.117 0.000 0.831 204 L CB 1.745 43.976 42.059 0.287 0.000 1.253 204 L HN 0.707 nan 8.230 nan 0.000 0.406 205 M N 3.403 123.022 119.600 0.032 0.000 2.518 205 M HA 0.662 5.142 4.480 -0.000 0.000 0.300 205 M C -1.561 174.779 176.300 0.067 0.000 1.175 205 M CA -0.344 54.897 55.300 -0.098 0.000 0.890 205 M CB 2.810 35.019 32.600 -0.652 0.000 1.710 205 M HN 0.690 nan 8.290 nan 0.000 0.453 206 C N 3.673 123.107 119.300 0.224 0.000 2.989 206 C HA 0.696 5.155 4.460 -0.000 0.000 0.397 206 C C -1.659 173.572 174.990 0.402 0.000 1.022 206 C CA -0.561 58.671 59.018 0.358 0.000 1.232 206 C CB 1.617 29.438 27.740 0.136 0.000 1.638 206 C HN 1.068 nan 8.230 nan 0.000 0.534 207 R N 4.093 124.903 120.500 0.518 0.000 2.807 207 R HA 0.601 4.941 4.340 -0.000 0.000 0.276 207 R C -1.131 175.397 176.300 0.379 0.000 0.979 207 R CA -0.463 55.867 56.100 0.383 0.000 0.928 207 R CB 1.553 32.116 30.300 0.439 0.000 1.191 207 R HN 0.962 nan 8.270 nan 0.000 0.471 208 H N 2.604 121.738 119.070 0.107 0.000 2.479 208 H HA 0.415 4.971 4.556 -0.000 0.000 0.335 208 H C -0.491 174.912 175.328 0.126 0.000 1.142 208 H CA -0.856 55.228 56.048 0.061 0.000 1.234 208 H CB 1.845 31.570 29.762 -0.063 0.000 1.503 208 H HN 0.225 nan 8.280 nan 0.000 0.510 209 L N 2.941 124.322 121.223 0.264 0.000 2.330 209 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 209 L C -1.602 175.408 176.870 0.233 0.000 1.013 209 L CA -2.058 52.910 54.840 0.215 0.000 0.816 209 L CB 1.833 43.997 42.059 0.174 0.000 1.287 209 L HN 0.447 nan 8.230 nan 0.000 0.435 210 P HA -0.190 nan 4.420 nan 0.000 0.216 210 P C -0.283 177.057 177.300 0.067 0.000 1.167 210 P CA 1.387 64.561 63.100 0.123 0.000 0.914 210 P CB 0.153 31.909 31.700 0.092 0.000 0.793 211 D N -0.945 119.493 120.400 0.065 0.000 2.563 211 D HA 0.217 4.856 4.640 -0.000 0.000 0.222 211 D C 1.140 177.381 176.300 -0.098 0.000 1.145 211 D CA 0.332 54.337 54.000 0.010 0.000 1.001 211 D CB -0.604 40.267 40.800 0.119 0.000 1.049 211 D HN 0.164 nan 8.370 nan 0.000 0.515 212 G N 2.131 110.718 108.800 -0.355 0.000 2.280 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.282 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.282 212 G C 0.755 175.533 174.900 -0.203 0.000 1.000 212 G CA 0.381 45.121 45.100 -0.600 0.000 0.751 212 G HN 0.614 nan 8.290 nan 0.000 0.515 213 G N -0.765 108.057 108.800 0.037 0.000 2.461 213 G HA2 0.824 4.784 3.960 -0.000 0.000 0.329 213 G HA3 0.824 4.784 3.960 -0.000 0.000 0.329 213 G C -0.312 174.693 174.900 0.176 0.000 1.170 213 G CA -0.130 45.072 45.100 0.170 0.000 0.935 213 G HN 1.084 nan 8.290 nan 0.000 0.492 214 K N -0.449 120.046 120.400 0.159 0.000 2.597 214 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 214 K C -1.639 175.074 176.600 0.189 0.000 0.975 214 K CA -0.937 55.418 56.287 0.115 0.000 0.867 214 K CB 1.241 33.688 32.500 -0.088 0.000 1.465 214 K HN 0.371 nan 8.250 nan 0.000 0.417 215 L N 0.690 122.033 121.223 0.200 0.000 2.332 215 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 215 L C -0.500 176.573 176.870 0.339 0.000 1.016 215 L CA -1.036 53.912 54.840 0.180 0.000 0.809 215 L CB 2.220 44.300 42.059 0.036 0.000 1.280 215 L HN 0.811 nan 8.230 nan 0.000 0.447 216 T N 2.325 117.083 114.554 0.340 0.000 3.548 216 T HA 0.392 4.742 4.350 -0.000 0.000 0.329 216 T C -1.360 173.592 174.700 0.420 0.000 0.960 216 T CA -0.339 61.977 62.100 0.360 0.000 1.041 216 T CB 1.344 70.375 68.868 0.272 0.000 1.065 216 T HN 0.247 nan 8.240 nan 0.000 0.459 217 L N 3.564 125.041 121.223 0.424 0.000 2.334 217 L HA 0.900 5.240 4.340 -0.000 0.000 0.276 217 L C -0.559 176.411 176.870 0.167 0.000 1.014 217 L CA 0.102 55.167 54.840 0.375 0.000 0.815 217 L CB 2.052 44.287 42.059 0.292 0.000 1.268 217 L HN 0.597 nan 8.230 nan 0.000 0.428 218 T N 4.021 118.670 114.554 0.158 0.000 3.160 218 T HA 0.434 4.784 4.350 -0.000 0.000 0.344 218 T C -0.162 174.578 174.700 0.066 0.000 0.981 218 T CA -0.333 61.778 62.100 0.018 0.000 1.170 218 T CB 0.184 69.025 68.868 -0.045 0.000 1.016 218 T HN 0.828 nan 8.240 nan 0.000 0.492 219 N N 1.013 119.728 118.700 0.025 0.000 1.404 219 N HA -0.211 4.529 4.740 -0.000 0.000 0.158 219 N C 0.125 175.614 175.510 -0.036 0.000 0.802 219 N CA 1.693 54.703 53.050 -0.067 0.000 1.056 219 N CB -1.031 37.443 38.487 -0.022 0.000 1.314 219 N HN 0.473 nan 8.380 nan 0.000 0.482 220 F N -0.057 120.021 119.950 0.214 0.000 2.727 220 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 220 F C 1.058 176.999 175.800 0.236 0.000 1.097 220 F CA 0.212 58.333 58.000 0.201 0.000 1.330 220 F CB -0.222 38.872 39.000 0.156 0.000 1.084 220 F HN 0.325 nan 8.300 nan 0.000 0.578 221 H N 0.965 120.221 119.070 0.309 0.000 2.911 221 H HA 0.091 4.647 4.556 -0.000 0.000 0.273 221 H C -0.756 174.759 175.328 0.310 0.000 1.157 221 H CA -0.345 55.860 56.048 0.262 0.000 1.402 221 H CB -0.085 29.778 29.762 0.168 0.000 1.463 221 H HN 0.029 nan 8.280 nan 0.000 0.475 222 F N 3.562 123.640 119.950 0.215 0.000 2.379 222 F HA 0.369 4.896 4.527 -0.000 0.000 0.332 222 F C -0.480 175.459 175.800 0.231 0.000 1.096 222 F CA -0.181 57.976 58.000 0.262 0.000 1.105 222 F CB 1.426 40.555 39.000 0.214 0.000 1.189 222 F HN 0.313 nan 8.300 nan 0.000 0.515 223 T N 5.743 119.886 114.554 -0.686 0.000 3.041 223 T HA 0.363 4.713 4.350 -0.000 0.000 0.321 223 T C -1.254 173.101 174.700 -0.576 0.000 1.184 223 T CA -0.759 61.069 62.100 -0.454 0.000 1.050 223 T CB 1.739 70.587 68.868 -0.033 0.000 1.159 223 T HN 0.720 nan 8.240 nan 0.000 0.469 224 R N 1.591 121.836 120.500 -0.426 0.000 2.664 224 R HA 0.694 5.034 4.340 -0.000 0.000 0.286 224 R C -1.605 174.632 176.300 -0.105 0.000 0.967 224 R CA -0.612 55.395 56.100 -0.156 0.000 0.933 224 R CB 0.999 31.254 30.300 -0.075 0.000 1.146 224 R HN 0.606 nan 8.270 nan 0.000 0.468 225 Y N 1.605 121.911 120.300 0.010 0.000 2.512 225 Y HA 0.373 4.923 4.550 -0.000 0.000 0.348 225 Y C -0.309 175.668 175.900 0.129 0.000 0.990 225 Y CA -0.752 57.386 58.100 0.062 0.000 1.033 225 Y CB 1.817 40.297 38.460 0.033 0.000 1.259 225 Y HN 0.492 nan 8.280 nan 0.000 0.461 226 H N 2.906 122.082 119.070 0.178 0.000 2.667 226 H HA 0.227 4.783 4.556 -0.000 0.000 0.353 226 H C -0.626 174.771 175.328 0.114 0.000 1.072 226 H CA -0.592 55.528 56.048 0.118 0.000 1.214 226 H CB 1.315 31.129 29.762 0.087 0.000 1.600 226 H HN 0.875 nan 8.280 nan 0.000 0.527 227 Q N 2.884 122.359 119.800 -0.541 0.000 2.411 227 Q HA -0.226 4.114 4.340 -0.000 0.000 0.305 227 Q C 0.704 176.547 176.000 -0.262 0.000 1.273 227 Q CA 0.952 56.505 55.803 -0.417 0.000 0.895 227 Q CB -1.343 27.128 28.738 -0.445 0.000 1.198 227 Q HN 1.123 nan 8.270 nan 0.000 0.470 228 G N -0.051 108.645 108.800 -0.174 0.000 2.198 228 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 228 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 228 G C -0.403 174.293 174.900 -0.341 0.000 1.042 228 G CA 0.339 45.317 45.100 -0.203 0.000 0.791 228 G HN 0.563 nan 8.290 nan 0.000 0.502 229 H N -0.959 118.211 119.070 0.167 0.000 2.717 229 H HA 0.613 5.169 4.556 -0.000 0.000 0.366 229 H C 0.353 175.683 175.328 0.003 0.000 1.132 229 H CA -0.225 55.887 56.048 0.106 0.000 1.180 229 H CB 1.841 31.635 29.762 0.053 0.000 1.678 229 H HN 0.529 nan 8.280 nan 0.000 0.537 230 A N 3.493 126.310 122.820 -0.005 0.000 2.785 230 A HA 0.289 4.608 4.320 -0.000 0.000 0.294 230 A C 0.106 177.595 177.584 -0.159 0.000 1.597 230 A CA -0.313 51.528 52.037 -0.328 0.000 1.283 230 A CB -1.022 17.820 19.000 -0.262 0.000 1.088 230 A HN 0.319 nan 8.150 nan 0.000 0.568 231 V N 3.778 123.613 119.914 -0.131 0.000 2.334 231 V HA 0.376 4.496 4.120 -0.000 0.000 0.267 231 V C 0.240 176.289 176.094 -0.076 0.000 1.040 231 V CA -0.080 62.190 62.300 -0.049 0.000 0.866 231 V CB -0.203 31.632 31.823 0.020 0.000 1.019 231 V HN 1.083 nan 8.190 nan 0.000 0.468 232 E N 4.505 124.670 120.200 -0.058 0.000 7.598 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.448 232 E C -1.163 175.394 176.600 -0.072 0.000 0.412 232 E CA 0.011 56.389 56.400 -0.036 0.000 0.756 232 E CB -0.057 29.644 29.700 0.003 0.000 0.964 232 E HN 0.816 nan 8.360 nan 0.000 0.262 233 Q N 2.571 122.352 119.800 -0.031 0.000 2.483 233 Q HA 0.385 4.725 4.340 -0.000 0.000 0.245 233 Q C -1.035 174.943 176.000 -0.036 0.000 0.902 233 Q CA -0.621 55.154 55.803 -0.046 0.000 0.767 233 Q CB 2.182 30.915 28.738 -0.009 0.000 1.341 233 Q HN 0.315 nan 8.270 nan 0.000 0.453 234 V N 2.287 122.239 119.914 0.064 0.000 2.539 234 V HA 0.292 4.412 4.120 -0.000 0.000 0.292 234 V C 0.221 176.324 176.094 0.015 0.000 1.045 234 V CA -0.669 61.681 62.300 0.084 0.000 0.945 234 V CB 1.730 33.681 31.823 0.212 0.000 0.993 234 V HN 0.666 nan 8.190 nan 0.000 0.464 235 N N 3.757 122.442 118.700 -0.025 0.000 2.816 235 N HA 0.174 4.913 4.740 -0.000 0.000 0.236 235 N C -0.523 175.008 175.510 0.035 0.000 1.076 235 N CA -0.327 52.713 53.050 -0.016 0.000 0.902 235 N CB 1.274 39.732 38.487 -0.049 0.000 1.149 235 N HN 0.441 nan 8.380 nan 0.000 0.506 236 V N 4.993 124.968 119.914 0.103 0.000 2.678 236 V HA -0.037 4.083 4.120 -0.000 0.000 0.304 236 V C -0.831 175.156 176.094 -0.178 0.000 1.086 236 V CA -0.218 62.100 62.300 0.030 0.000 1.246 236 V CB 0.557 32.478 31.823 0.164 0.000 0.861 236 V HN 0.617 nan 8.190 nan 0.000 0.491 237 P HA 0.095 nan 4.420 nan 0.000 0.251 237 P C -0.078 177.006 177.300 -0.360 0.000 1.223 237 P CA 0.599 63.546 63.100 -0.255 0.000 0.796 237 P CB 0.479 32.104 31.700 -0.126 0.000 1.068 238 D N -2.303 117.873 120.400 -0.373 0.000 2.653 238 D HA 0.020 4.659 4.640 -0.000 0.000 0.258 238 D C 0.771 177.024 176.300 -0.079 0.000 1.252 238 D CA -0.665 53.173 54.000 -0.270 0.000 0.777 238 D CB 1.441 42.175 40.800 -0.110 0.000 1.339 238 D HN -0.334 nan 8.370 nan 0.000 0.422 239 V N 0.265 120.222 119.914 0.072 0.000 2.231 239 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 239 V C -0.832 175.368 176.094 0.178 0.000 1.054 239 V CA 2.252 64.689 62.300 0.228 0.000 1.015 239 V CB -1.821 30.099 31.823 0.161 0.000 0.638 239 V HN 0.544 nan 8.190 nan 0.000 0.444 240 P HA -0.212 nan 4.420 nan 0.000 0.215 240 P C 2.182 179.569 177.300 0.145 0.000 1.163 240 P CA 2.407 65.563 63.100 0.094 0.000 0.894 240 P CB -0.175 31.548 31.700 0.039 0.000 0.791 241 S N -1.305 114.450 115.700 0.091 0.000 2.383 241 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 241 S C 1.776 176.449 174.600 0.123 0.000 1.030 241 S CA 1.092 59.337 58.200 0.076 0.000 1.002 241 S CB -0.988 62.223 63.200 0.019 0.000 0.829 241 S HN -0.043 nan 8.310 nan 0.000 0.467 242 L N 0.454 121.797 121.223 0.199 0.000 2.072 242 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 242 L C 1.995 179.026 176.870 0.269 0.000 1.079 242 L CA 1.870 56.870 54.840 0.266 0.000 0.752 242 L CB -1.182 41.133 42.059 0.427 0.000 0.906 242 L HN 0.451 nan 8.230 nan 0.000 0.436 243 Y N 0.188 120.573 120.300 0.143 0.000 2.151 243 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 243 Y C 2.752 178.702 175.900 0.083 0.000 1.166 243 Y CA 2.318 60.492 58.100 0.124 0.000 1.163 243 Y CB -0.322 38.194 38.460 0.093 0.000 0.974 243 Y HN 0.385 nan 8.280 nan 0.000 0.511 244 Q N -0.055 119.841 119.800 0.160 0.000 2.016 244 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 244 Q C 2.222 178.225 176.000 0.005 0.000 0.978 244 Q CA 1.770 57.597 55.803 0.040 0.000 0.833 244 Q CB -0.878 27.894 28.738 0.057 0.000 0.895 244 Q HN 0.520 nan 8.270 nan 0.000 0.427 245 L N -0.093 121.147 121.223 0.030 0.000 2.129 245 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 245 L C 1.821 178.764 176.870 0.120 0.000 1.087 245 L CA 1.691 56.526 54.840 -0.008 0.000 0.757 245 L CB -0.585 41.446 42.059 -0.047 0.000 0.896 245 L HN 0.359 nan 8.230 nan 0.000 0.434 246 L N -1.189 120.127 121.223 0.155 0.000 2.093 246 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 246 L C 2.600 179.564 176.870 0.156 0.000 1.085 246 L CA 1.478 56.452 54.840 0.223 0.000 0.755 246 L CB -0.577 41.553 42.059 0.119 0.000 0.904 246 L HN 0.429 nan 8.230 nan 0.000 0.435 247 Q N -0.820 118.977 119.800 -0.005 0.000 2.137 247 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 247 Q C 2.101 178.102 176.000 0.002 0.000 0.960 247 Q CA 0.831 56.610 55.803 -0.040 0.000 0.847 247 Q CB -0.027 28.627 28.738 -0.140 0.000 0.915 247 Q HN 0.382 nan 8.270 nan 0.000 0.448 248 Q N 0.917 120.710 119.800 -0.012 0.000 1.916 248 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 248 Q C 2.080 178.053 176.000 -0.045 0.000 0.983 248 Q CA 1.522 57.306 55.803 -0.031 0.000 0.846 248 Q CB -0.059 28.645 28.738 -0.058 0.000 0.909 248 Q HN 0.143 nan 8.270 nan 0.000 0.427 249 Q N -0.900 118.830 119.800 -0.116 0.000 2.084 249 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 249 Q C 1.541 177.328 176.000 -0.355 0.000 0.978 249 Q CA 1.511 57.144 55.803 -0.283 0.000 0.844 249 Q CB -0.033 28.381 28.738 -0.541 0.000 0.898 249 Q HN 0.366 nan 8.270 nan 0.000 0.426 250 F N -1.964 118.038 119.950 0.086 0.000 2.717 250 F HA 0.331 4.858 4.527 -0.000 0.000 0.295 250 F C 1.233 177.075 175.800 0.071 0.000 1.117 250 F CA 0.350 58.414 58.000 0.107 0.000 1.361 250 F CB 0.404 39.478 39.000 0.124 0.000 1.112 250 F HN 0.071 nan 8.300 nan 0.000 0.594 251 G N 2.065 110.981 108.800 0.192 0.000 2.324 251 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 251 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 251 G C -0.530 174.432 174.900 0.103 0.000 1.079 251 G CA -0.429 44.738 45.100 0.111 0.000 1.026 251 G HN 0.182 nan 8.290 nan 0.000 0.506 252 L N 0.929 122.211 121.223 0.098 0.000 2.305 252 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 252 L C 1.262 178.124 176.870 -0.013 0.000 1.085 252 L CA 0.400 55.281 54.840 0.068 0.000 0.813 252 L CB 1.397 43.514 42.059 0.097 0.000 1.157 252 L HN 0.388 nan 8.230 nan 0.000 0.436 253 G N 4.080 112.882 108.800 0.002 0.000 2.916 253 G HA2 0.169 4.129 3.960 -0.000 0.000 0.280 253 G HA3 0.169 4.129 3.960 -0.000 0.000 0.280 253 G C 0.901 175.730 174.900 -0.118 0.000 0.758 253 G CA -0.277 44.801 45.100 -0.036 0.000 1.993 253 G HN 0.593 nan 8.290 nan 0.000 0.564 254 V N 1.892 121.645 119.914 -0.269 0.000 2.982 254 V HA -0.065 4.055 4.120 -0.000 0.000 0.265 254 V C 0.842 176.731 176.094 -0.341 0.000 1.122 254 V CA 1.046 63.022 62.300 -0.540 0.000 1.143 254 V CB -0.578 30.817 31.823 -0.714 0.000 0.726 254 V HN 0.566 nan 8.190 nan 0.000 0.507 255 N N 0.344 118.946 118.700 -0.162 0.000 2.402 255 N HA 0.454 5.194 4.740 -0.000 0.000 0.294 255 N C -1.280 174.208 175.510 -0.036 0.000 1.203 255 N CA -0.355 52.647 53.050 -0.080 0.000 0.838 255 N CB 2.036 40.491 38.487 -0.053 0.000 1.306 255 N HN 0.142 nan 8.380 nan 0.000 0.510 256 D N -0.158 120.233 120.400 -0.014 0.000 2.417 256 D HA -0.093 4.547 4.640 -0.000 0.000 0.144 256 D C 0.577 176.875 176.300 -0.004 0.000 0.782 256 D CA -0.285 53.710 54.000 -0.009 0.000 1.160 256 D CB 0.391 41.193 40.800 0.004 0.000 5.056 256 D HN 0.149 nan 8.370 nan 0.000 0.579 257 V N 4.362 124.265 119.914 -0.018 0.000 2.277 257 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 257 V C 2.432 178.526 176.094 -0.001 0.000 1.067 257 V CA 2.602 64.895 62.300 -0.011 0.000 1.047 257 V CB -0.348 31.462 31.823 -0.022 0.000 0.649 257 V HN 0.547 nan 8.190 nan 0.000 0.447 258 K N -0.821 119.555 120.400 -0.039 0.000 2.139 258 K HA 0.052 4.372 4.320 -0.000 0.000 0.217 258 K C 1.977 178.646 176.600 0.114 0.000 1.025 258 K CA 0.610 56.882 56.287 -0.025 0.000 0.947 258 K CB -0.149 32.219 32.500 -0.221 0.000 0.897 258 K HN 0.565 nan 8.250 nan 0.000 0.457 259 H N 0.174 119.287 119.070 0.072 0.000 2.562 259 H HA 0.082 4.638 4.556 -0.000 0.000 0.272 259 H C 0.800 176.220 175.328 0.154 0.000 1.019 259 H CA -0.440 55.664 56.048 0.094 0.000 1.160 259 H CB 0.085 29.894 29.762 0.078 0.000 1.334 259 H HN 0.231 nan 8.280 nan 0.000 0.611 260 G N 0.759 109.684 108.800 0.208 0.000 2.621 260 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 260 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 260 G C -0.630 174.443 174.900 0.289 0.000 1.236 260 G CA -0.489 44.697 45.100 0.143 0.000 0.958 260 G HN 0.334 nan 8.290 nan 0.000 0.512 261 F N -1.719 118.292 119.950 0.101 0.000 2.639 261 F HA 0.532 5.059 4.527 -0.000 0.000 0.326 261 F C 0.001 175.898 175.800 0.163 0.000 1.150 261 F CA -1.002 57.060 58.000 0.104 0.000 1.057 261 F CB 0.385 39.436 39.000 0.085 0.000 1.300 261 F HN 0.781 nan 8.300 nan 0.000 0.486 262 T N -1.075 113.608 114.554 0.214 0.000 2.663 262 T HA 0.064 4.414 4.350 -0.000 0.000 0.325 262 T C 0.799 175.506 174.700 0.012 0.000 1.059 262 T CA 0.608 62.757 62.100 0.081 0.000 1.039 262 T CB 1.023 69.904 68.868 0.022 0.000 0.996 262 T HN 0.987 nan 8.240 nan 0.000 0.539 263 E N 0.142 120.081 120.200 -0.436 0.000 2.299 263 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 263 E C 2.204 178.646 176.600 -0.264 0.000 0.998 263 E CA 0.698 56.602 56.400 -0.827 0.000 0.851 263 E CB -0.413 28.497 29.700 -1.316 0.000 0.795 263 E HN 0.813 nan 8.360 nan 0.000 0.492 264 A N 1.261 123.990 122.820 -0.152 0.000 1.969 264 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 264 A C 1.857 179.424 177.584 -0.028 0.000 1.169 264 A CA 1.126 53.119 52.037 -0.072 0.000 0.635 264 A CB -0.281 18.688 19.000 -0.051 0.000 0.810 264 A HN 0.267 nan 8.150 nan 0.000 0.445 265 E N -0.674 119.534 120.200 0.013 0.000 2.072 265 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 265 E C 1.877 178.484 176.600 0.012 0.000 0.985 265 E CA 1.167 57.586 56.400 0.031 0.000 0.801 265 E CB -0.250 29.509 29.700 0.098 0.000 0.750 265 E HN 0.506 nan 8.360 nan 0.000 0.452 266 L N 0.871 122.144 121.223 0.084 0.000 2.191 266 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 266 L C 2.098 178.976 176.870 0.012 0.000 1.103 266 L CA 1.561 56.441 54.840 0.067 0.000 0.769 266 L CB -0.332 41.883 42.059 0.260 0.000 0.908 266 L HN 0.023 nan 8.230 nan 0.000 0.438 267 A N -0.450 122.375 122.820 0.008 0.000 1.873 267 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 267 A C 2.468 180.029 177.584 -0.038 0.000 1.186 267 A CA 1.510 53.552 52.037 0.009 0.000 0.616 267 A CB -1.169 17.832 19.000 0.002 0.000 0.823 267 A HN 0.517 nan 8.150 nan 0.000 0.442 268 A N -0.605 122.182 122.820 -0.056 0.000 1.978 268 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 268 A C 2.221 179.710 177.584 -0.159 0.000 1.170 268 A CA 1.880 53.866 52.037 -0.086 0.000 0.636 268 A CB -0.832 18.126 19.000 -0.071 0.000 0.810 268 A HN 0.374 nan 8.150 nan 0.000 0.448 269 V N -0.305 119.500 119.914 -0.182 0.000 2.323 269 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 269 V C 2.517 178.326 176.094 -0.475 0.000 1.041 269 V CA 1.867 63.987 62.300 -0.301 0.000 1.025 269 V CB -0.544 31.127 31.823 -0.253 0.000 0.656 269 V HN 0.506 nan 8.190 nan 0.000 0.451 270 M N -0.179 119.233 119.600 -0.314 0.000 2.476 270 M HA 0.033 4.513 4.480 -0.000 0.000 0.262 270 M C 2.239 178.394 176.300 -0.243 0.000 1.079 270 M CA 1.407 56.510 55.300 -0.328 0.000 1.104 270 M CB -1.581 30.932 32.600 -0.145 0.000 1.409 270 M HN 0.386 nan 8.290 nan 0.000 0.467 271 A N 0.357 123.066 122.820 -0.185 0.000 1.969 271 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 271 A C 2.415 179.929 177.584 -0.117 0.000 1.169 271 A CA 1.654 53.638 52.037 -0.087 0.000 0.635 271 A CB -0.718 18.245 19.000 -0.061 0.000 0.810 271 A HN 0.453 nan 8.150 nan 0.000 0.445 272 A N -1.035 121.607 122.820 -0.297 0.000 2.076 272 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 272 A C 0.710 178.338 177.584 0.074 0.000 1.160 272 A CA 0.878 52.783 52.037 -0.220 0.000 0.653 272 A CB -0.501 18.258 19.000 -0.401 0.000 0.801 272 A HN 0.391 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.963 119.950 0.021 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.022 58.000 0.037 0.000 1.383 273 F CB 0.000 39.015 39.000 0.025 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574