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 2wky_1_B DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.354 176.300 0.090 0.000 0.893 4 R CA 0.000 56.147 56.100 0.078 0.000 0.921 4 R CB 0.000 30.363 30.300 0.105 0.000 0.687 5 T N 5.536 120.129 114.554 0.065 0.000 2.772 5 T HA 0.463 4.812 4.350 -0.001 0.000 0.288 5 T C 0.078 174.804 174.700 0.044 0.000 0.994 5 T CA -0.603 61.540 62.100 0.072 0.000 0.951 5 T CB 0.591 69.488 68.868 0.047 0.000 0.933 5 T HN 0.327 nan 8.240 nan 0.000 0.447 6 L N 3.674 124.917 121.223 0.034 0.000 2.439 6 L HA 0.446 4.786 4.340 -0.001 0.000 0.269 6 L C 0.223 177.085 176.870 -0.014 0.000 1.179 6 L CA -0.540 54.246 54.840 -0.089 0.000 0.828 6 L CB 0.436 42.284 42.059 -0.351 0.000 1.106 6 L HN 0.494 nan 8.230 nan 0.000 0.467 7 I N 2.861 123.398 120.570 -0.056 0.000 2.315 7 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 7 I C -0.442 175.636 176.117 -0.065 0.000 1.006 7 I CA -0.499 60.788 61.300 -0.023 0.000 1.265 7 I CB 1.698 39.685 38.000 -0.023 0.000 1.387 7 I HN 0.225 nan 8.210 nan 0.000 0.475 8 V N 5.154 125.049 119.914 -0.031 0.000 2.334 8 V HA 0.220 4.339 4.120 -0.001 0.000 0.281 8 V C 0.324 176.362 176.094 -0.094 0.000 1.016 8 V CA -0.543 61.707 62.300 -0.083 0.000 0.832 8 V CB 1.448 33.223 31.823 -0.080 0.000 0.999 8 V HN 0.747 nan 8.190 nan 0.000 0.439 9 T N 3.834 118.317 114.554 -0.119 0.000 2.856 9 T HA 0.552 4.902 4.350 -0.001 0.000 0.292 9 T C -0.079 174.518 174.700 -0.171 0.000 0.980 9 T CA 0.313 62.334 62.100 -0.132 0.000 1.091 9 T CB 1.150 69.944 68.868 -0.122 0.000 0.936 9 T HN 0.920 nan 8.240 nan 0.000 0.503 10 T N 3.589 118.013 114.554 -0.217 0.000 2.647 10 T HA 0.701 5.050 4.350 -0.001 0.000 0.295 10 T C -1.769 172.743 174.700 -0.313 0.000 1.126 10 T CA -0.701 61.238 62.100 -0.268 0.000 1.040 10 T CB 1.099 69.778 68.868 -0.314 0.000 1.472 10 T HN 0.716 nan 8.240 nan 0.000 0.500 11 I N 1.238 121.598 120.570 -0.350 0.000 2.827 11 I HA 0.498 4.667 4.170 -0.001 0.000 0.298 11 I C -1.394 174.539 176.117 -0.306 0.000 1.235 11 I CA -1.193 59.892 61.300 -0.358 0.000 1.021 11 I CB 1.759 39.449 38.000 -0.517 0.000 1.259 11 I HN 0.609 nan 8.210 nan 0.000 0.427 12 L N 5.504 126.570 121.223 -0.261 0.000 2.410 12 L HA 0.329 4.668 4.340 -0.001 0.000 0.273 12 L C -0.604 176.202 176.870 -0.107 0.000 1.144 12 L CA 0.475 55.188 54.840 -0.211 0.000 0.863 12 L CB 0.447 42.376 42.059 -0.216 0.000 1.140 12 L HN 0.511 nan 8.230 nan 0.000 0.463 13 E N 2.835 122.996 120.200 -0.064 0.000 2.522 13 E HA 0.167 4.516 4.350 -0.001 0.000 0.315 13 E C -1.350 175.246 176.600 -0.007 0.000 0.917 13 E CA -0.473 55.943 56.400 0.025 0.000 0.796 13 E CB 1.115 30.883 29.700 0.113 0.000 1.323 13 E HN 0.461 nan 8.360 nan 0.000 0.397 14 E N 5.404 125.545 120.200 -0.098 0.000 2.360 14 E HA 0.173 4.523 4.350 -0.001 0.000 0.269 14 E C -1.762 174.368 176.600 -0.784 0.000 1.022 14 E CA -1.497 54.692 56.400 -0.351 0.000 0.887 14 E CB 0.974 30.538 29.700 -0.228 0.000 0.990 14 E HN 0.323 nan 8.360 nan 0.000 0.426 15 P HA 0.070 nan 4.420 nan 0.000 0.262 15 P C -0.194 176.646 177.300 -0.766 0.000 1.651 15 P CA 0.057 62.604 63.100 -0.921 0.000 1.119 15 P CB 0.111 31.198 31.700 -1.023 0.000 1.552 16 Y N 0.130 120.203 120.300 -0.378 0.000 2.153 16 Y HA 0.010 4.560 4.550 -0.001 0.000 0.289 16 Y C 1.410 177.137 175.900 -0.289 0.000 1.127 16 Y CA 1.077 59.043 58.100 -0.223 0.000 1.131 16 Y CB -0.167 38.232 38.460 -0.102 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.601 121.447 119.914 -0.113 0.000 2.532 17 V HA 0.355 4.474 4.120 -0.001 0.000 0.294 17 V C -0.670 175.324 176.094 -0.167 0.000 1.036 17 V CA -0.804 61.383 62.300 -0.189 0.000 0.876 17 V CB 1.375 33.045 31.823 -0.256 0.000 1.012 17 V HN 0.098 nan 8.190 nan 0.000 0.432 18 M N 3.596 123.135 119.600 -0.102 0.000 2.550 18 M HA 0.605 5.084 4.480 -0.001 0.000 0.292 18 M C -1.412 174.957 176.300 0.115 0.000 1.221 18 M CA -0.778 54.504 55.300 -0.029 0.000 0.873 18 M CB 2.699 35.296 32.600 -0.005 0.000 1.727 18 M HN 0.409 nan 8.290 nan 0.000 0.459 19 Y N 1.433 121.816 120.300 0.140 0.000 2.425 19 Y HA 0.272 4.822 4.550 0.000 0.000 0.331 19 Y C 0.779 176.708 175.900 0.048 0.000 1.157 19 Y CA 0.126 58.278 58.100 0.088 0.000 1.372 19 Y CB 0.410 38.891 38.460 0.035 0.000 1.253 19 Y HN 0.494 nan 8.280 nan 0.000 0.536 20 R N 2.070 122.690 120.500 0.199 0.000 2.707 20 R HA 0.202 4.541 4.340 -0.001 0.000 0.270 20 R C -0.538 175.805 176.300 0.072 0.000 1.083 20 R CA -0.499 55.671 56.100 0.117 0.000 1.182 20 R CB 0.509 30.850 30.300 0.067 0.000 1.084 20 R HN 0.556 nan 8.270 nan 0.000 0.528 21 K N 0.708 121.143 120.400 0.058 0.000 2.240 21 K HA 0.269 4.588 4.320 -0.001 0.000 0.271 21 K C -0.785 175.816 176.600 0.002 0.000 1.018 21 K CA -0.116 56.187 56.287 0.026 0.000 0.874 21 K CB 1.858 34.382 32.500 0.040 0.000 1.098 21 K HN 0.298 nan 8.250 nan 0.000 0.458 22 S N 0.968 116.651 115.700 -0.028 0.000 2.579 22 S HA 0.159 4.629 4.470 -0.001 0.000 0.272 22 S C -0.600 173.973 174.600 -0.046 0.000 1.141 22 S CA -0.778 57.400 58.200 -0.035 0.000 0.843 22 S CB 0.954 64.123 63.200 -0.052 0.000 1.122 22 S HN 0.732 nan 8.310 nan 0.000 0.468 23 D N 1.097 121.476 120.400 -0.036 0.000 2.346 23 D HA 0.106 4.746 4.640 -0.001 0.000 0.206 23 D C 0.438 176.711 176.300 -0.046 0.000 1.001 23 D CA 0.434 54.412 54.000 -0.036 0.000 0.871 23 D CB -0.074 40.714 40.800 -0.021 0.000 0.943 23 D HN 0.541 nan 8.370 nan 0.000 0.518 24 K N 0.056 120.425 120.400 -0.052 0.000 2.166 24 K HA 0.618 4.938 4.320 -0.001 0.000 0.245 24 K C -2.890 173.637 176.600 -0.121 0.000 0.967 24 K CA -2.093 54.160 56.287 -0.057 0.000 0.863 24 K CB 1.089 33.576 32.500 -0.022 0.000 1.107 24 K HN -0.279 nan 8.250 nan 0.000 0.436 25 P HA 0.082 nan 4.420 nan 0.000 0.269 25 P C -0.934 176.069 177.300 -0.494 0.000 1.209 25 P CA -0.155 62.738 63.100 -0.346 0.000 0.776 25 P CB 0.461 31.940 31.700 -0.368 0.000 0.876 26 L N 2.442 123.322 121.223 -0.572 0.000 2.334 26 L HA 0.531 4.870 4.340 -0.001 0.000 0.272 26 L C -0.447 175.999 176.870 -0.707 0.000 1.020 26 L CA -0.801 53.754 54.840 -0.474 0.000 0.812 26 L CB 0.883 42.769 42.059 -0.287 0.000 1.264 26 L HN 0.357 nan 8.230 nan 0.000 0.439 27 Y N -0.441 119.800 120.300 -0.098 0.000 2.536 27 Y HA 0.651 5.200 4.550 -0.002 0.000 0.347 27 Y C 0.864 176.714 175.900 -0.084 0.000 1.000 27 Y CA -0.014 58.036 58.100 -0.083 0.000 1.051 27 Y CB 1.747 40.176 38.460 -0.052 0.000 1.259 27 Y HN 0.794 nan 8.280 nan 0.000 0.468 28 G N 1.720 110.584 108.800 0.106 0.000 2.594 28 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.297 28 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.297 28 G C 0.769 175.687 174.900 0.031 0.000 1.273 28 G CA 0.717 45.860 45.100 0.072 0.000 0.974 28 G HN 0.705 nan 8.290 nan 0.000 0.552 29 N N 0.815 119.567 118.700 0.086 0.000 2.364 29 N HA -0.040 4.700 4.740 -0.001 0.000 0.183 29 N C 1.652 177.211 175.510 0.081 0.000 1.022 29 N CA 1.442 54.597 53.050 0.175 0.000 0.883 29 N CB -0.419 38.155 38.487 0.145 0.000 0.965 29 N HN 0.613 nan 8.380 nan 0.000 0.438 30 D N 0.748 121.149 120.400 0.001 0.000 2.351 30 D HA -0.042 4.598 4.640 -0.001 0.000 0.216 30 D C 1.451 177.682 176.300 -0.115 0.000 0.968 30 D CA 0.555 54.544 54.000 -0.018 0.000 0.899 30 D CB 0.139 40.939 40.800 0.000 0.000 0.907 30 D HN 0.193 nan 8.370 nan 0.000 0.514 31 R N -1.145 119.159 120.500 -0.328 0.000 2.276 31 R HA 0.076 4.416 4.340 -0.001 0.000 0.203 31 R C -0.104 175.901 176.300 -0.491 0.000 1.017 31 R CA 0.340 56.127 56.100 -0.521 0.000 1.010 31 R CB 0.130 29.909 30.300 -0.868 0.000 0.900 31 R HN 0.139 nan 8.270 nan 0.000 0.469 32 F N 0.312 120.325 119.950 0.106 0.000 2.556 32 F HA 0.368 4.895 4.527 -0.000 0.000 0.327 32 F C 0.121 175.943 175.800 0.038 0.000 1.059 32 F CA -1.483 56.547 58.000 0.050 0.000 0.953 32 F CB 1.435 40.431 39.000 -0.007 0.000 1.227 32 F HN -0.088 nan 8.300 nan 0.000 0.478 33 E N 0.132 120.450 120.200 0.197 0.000 2.412 33 E HA 0.777 5.127 4.350 -0.001 0.000 0.279 33 E C -0.769 175.698 176.600 -0.223 0.000 0.984 33 E CA -1.219 55.235 56.400 0.089 0.000 0.788 33 E CB 2.432 32.262 29.700 0.217 0.000 1.277 33 E HN 1.047 nan 8.360 nan 0.000 0.455 34 G N 0.196 108.570 108.800 -0.709 0.000 2.351 34 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.353 34 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.353 34 G C -0.502 173.517 174.900 -1.469 0.000 1.358 34 G CA -0.311 43.831 45.100 -1.596 0.000 0.995 34 G HN 0.670 nan 8.290 nan 0.000 0.611 35 Y N -0.063 119.250 120.300 -1.644 0.000 2.114 35 Y HA -0.199 4.351 4.550 -0.001 0.000 0.282 35 Y C 3.028 178.759 175.900 -0.283 0.000 1.165 35 Y CA 3.243 60.894 58.100 -0.748 0.000 1.148 35 Y CB -0.410 37.908 38.460 -0.237 0.000 0.972 35 Y HN 0.577 nan 8.280 nan 0.000 0.504 36 C N -0.149 119.078 119.300 -0.121 0.000 2.432 36 C HA -0.102 4.358 4.460 -0.001 0.000 0.280 36 C C 2.687 177.523 174.990 -0.258 0.000 1.353 36 C CA 0.898 59.818 59.018 -0.163 0.000 1.766 36 C CB -1.480 26.245 27.740 -0.024 0.000 1.924 36 C HN 0.589 nan 8.230 nan 0.000 0.509 37 L N 0.390 121.476 121.223 -0.229 0.000 2.131 37 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 37 L C 2.147 178.953 176.870 -0.105 0.000 1.087 37 L CA 1.422 56.185 54.840 -0.127 0.000 0.767 37 L CB -0.508 41.533 42.059 -0.030 0.000 0.917 37 L HN 0.201 nan 8.230 nan 0.000 0.441 38 D N -0.366 119.963 120.400 -0.119 0.000 2.144 38 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 38 D C 2.029 178.227 176.300 -0.171 0.000 0.978 38 D CA 0.935 54.907 54.000 -0.046 0.000 0.833 38 D CB -0.097 40.762 40.800 0.099 0.000 0.961 38 D HN 0.104 nan 8.370 nan 0.000 0.470 39 L N 0.401 121.415 121.223 -0.349 0.000 2.017 39 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 39 L C 2.011 178.713 176.870 -0.280 0.000 1.073 39 L CA 1.326 55.934 54.840 -0.386 0.000 0.745 39 L CB -0.769 40.918 42.059 -0.620 0.000 0.894 39 L HN -0.004 nan 8.230 nan 0.000 0.432 40 L N -0.059 120.987 121.223 -0.296 0.000 2.079 40 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 40 L C 2.596 179.276 176.870 -0.318 0.000 1.081 40 L CA 2.027 56.663 54.840 -0.341 0.000 0.752 40 L CB -0.796 40.991 42.059 -0.454 0.000 0.896 40 L HN 0.402 nan 8.230 nan 0.000 0.433 41 K N -1.095 119.208 120.400 -0.162 0.000 2.057 41 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 41 K C 1.988 178.532 176.600 -0.094 0.000 1.050 41 K CA 1.175 57.435 56.287 -0.045 0.000 0.935 41 K CB 0.016 32.537 32.500 0.036 0.000 0.715 41 K HN 0.251 nan 8.250 nan 0.000 0.439 42 E N 0.880 121.021 120.200 -0.099 0.000 2.077 42 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 42 E C 2.079 178.621 176.600 -0.097 0.000 0.989 42 E CA 1.030 57.382 56.400 -0.080 0.000 0.800 42 E CB -0.153 29.506 29.700 -0.069 0.000 0.746 42 E HN 0.362 nan 8.360 nan 0.000 0.452 43 L N 1.100 122.252 121.223 -0.119 0.000 2.056 43 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 43 L C 2.634 179.357 176.870 -0.245 0.000 1.078 43 L CA 1.507 56.307 54.840 -0.066 0.000 0.749 43 L CB -0.608 41.471 42.059 0.034 0.000 0.901 43 L HN 0.134 nan 8.230 nan 0.000 0.433 44 S N -0.783 114.561 115.700 -0.594 0.000 2.423 44 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 44 S C 1.620 175.917 174.600 -0.505 0.000 1.014 44 S CA 1.449 58.930 58.200 -1.198 0.000 0.965 44 S CB -0.468 62.231 63.200 -0.834 0.000 0.785 44 S HN 0.390 nan 8.310 nan 0.000 0.495 45 N N 1.171 119.721 118.700 -0.250 0.000 2.250 45 N HA 0.284 5.024 4.740 -0.001 0.000 0.181 45 N C 1.549 177.013 175.510 -0.075 0.000 1.017 45 N CA 1.069 54.044 53.050 -0.125 0.000 0.866 45 N CB -0.261 38.183 38.487 -0.071 0.000 0.985 45 N HN 0.427 nan 8.380 nan 0.000 0.429 46 I N -0.010 120.525 120.570 -0.058 0.000 2.286 46 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 46 I C 1.325 177.461 176.117 0.032 0.000 1.104 46 I CA 0.893 62.192 61.300 -0.001 0.000 1.397 46 I CB 0.016 38.028 38.000 0.022 0.000 1.072 46 I HN 0.122 nan 8.210 nan 0.000 0.417 47 L N 0.232 121.489 121.223 0.056 0.000 2.509 47 L HA 0.227 4.567 4.340 -0.001 0.000 0.222 47 L C 1.148 178.118 176.870 0.166 0.000 1.123 47 L CA 0.336 55.283 54.840 0.178 0.000 0.856 47 L CB -0.534 41.779 42.059 0.424 0.000 0.985 47 L HN 0.431 nan 8.230 nan 0.000 0.456 48 G N 1.798 110.606 108.800 0.013 0.000 2.351 48 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.297 48 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.297 48 G C -0.258 174.720 174.900 0.129 0.000 1.054 48 G CA 0.367 45.479 45.100 0.020 0.000 1.123 48 G HN 0.363 nan 8.290 nan 0.000 0.512 49 F N -1.650 118.373 119.950 0.122 0.000 2.593 49 F HA 0.888 5.414 4.527 -0.001 0.000 0.320 49 F C -0.288 175.599 175.800 0.145 0.000 1.060 49 F CA -2.555 55.523 58.000 0.130 0.000 0.940 49 F CB 1.194 40.277 39.000 0.138 0.000 1.268 49 F HN 0.081 nan 8.300 nan 0.000 0.475 50 L N 2.120 123.595 121.223 0.419 0.000 2.352 50 L HA 0.650 4.990 4.340 -0.001 0.000 0.269 50 L C -1.082 176.043 176.870 0.425 0.000 1.034 50 L CA -1.198 53.786 54.840 0.241 0.000 0.806 50 L CB 1.745 43.855 42.059 0.084 0.000 1.244 50 L HN 0.883 nan 8.230 nan 0.000 0.447 51 Y N -1.695 118.713 120.300 0.180 0.000 2.592 51 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 51 Y C -1.773 174.179 175.900 0.088 0.000 1.136 51 Y CA -1.411 56.776 58.100 0.146 0.000 1.042 51 Y CB 1.327 39.931 38.460 0.241 0.000 1.325 51 Y HN 0.309 nan 8.280 nan 0.000 0.457 52 D N 1.924 122.451 120.400 0.212 0.000 2.492 52 D HA 0.433 5.072 4.640 -0.001 0.000 0.248 52 D C -0.953 175.467 176.300 0.201 0.000 1.101 52 D CA -0.383 53.707 54.000 0.149 0.000 0.840 52 D CB 2.755 43.605 40.800 0.084 0.000 1.209 52 D HN 0.520 nan 8.370 nan 0.000 0.524 53 V N 3.080 123.144 119.914 0.250 0.000 2.488 53 V HA 0.227 4.346 4.120 -0.001 0.000 0.277 53 V C 0.456 176.633 176.094 0.138 0.000 1.046 53 V CA -0.078 62.319 62.300 0.162 0.000 0.986 53 V CB 1.021 32.947 31.823 0.172 0.000 0.989 53 V HN 0.352 nan 8.190 nan 0.000 0.475 54 K N 5.596 126.003 120.400 0.011 0.000 2.541 54 K HA 0.497 4.817 4.320 -0.001 0.000 0.250 54 K C -1.001 175.552 176.600 -0.078 0.000 0.950 54 K CA -0.761 55.539 56.287 0.022 0.000 0.805 54 K CB 1.484 34.001 32.500 0.028 0.000 1.166 54 K HN 0.584 nan 8.250 nan 0.000 0.430 55 L N 3.474 124.656 121.223 -0.068 0.000 2.485 55 L HA 0.098 4.437 4.340 -0.001 0.000 0.275 55 L C 0.727 177.545 176.870 -0.088 0.000 1.207 55 L CA -0.488 54.274 54.840 -0.130 0.000 0.855 55 L CB 1.014 43.029 42.059 -0.074 0.000 1.114 55 L HN 0.413 nan 8.230 nan 0.000 0.485 56 V N 6.556 126.395 119.914 -0.126 0.000 2.529 56 V HA 0.027 4.147 4.120 -0.001 0.000 0.292 56 V C -1.178 174.880 176.094 -0.060 0.000 1.028 56 V CA -0.941 61.301 62.300 -0.096 0.000 1.074 56 V CB 1.154 32.900 31.823 -0.130 0.000 0.958 56 V HN 0.653 nan 8.190 nan 0.000 0.481 57 P HA -0.197 nan 4.420 nan 0.000 0.217 57 P C 0.922 178.217 177.300 -0.008 0.000 1.162 57 P CA 1.965 65.060 63.100 -0.009 0.000 0.901 57 P CB 0.018 31.718 31.700 -0.000 0.000 0.793 58 D N -1.926 118.468 120.400 -0.010 0.000 2.336 58 D HA 0.085 4.725 4.640 -0.001 0.000 0.229 58 D C 1.149 177.442 176.300 -0.012 0.000 1.061 58 D CA 0.536 54.535 54.000 -0.002 0.000 0.875 58 D CB -1.304 39.503 40.800 0.011 0.000 0.904 58 D HN 0.228 nan 8.370 nan 0.000 0.525 59 G N 0.070 108.845 108.800 -0.042 0.000 2.283 59 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.280 59 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.280 59 G C 0.019 174.873 174.900 -0.077 0.000 1.029 59 G CA 0.642 45.701 45.100 -0.069 0.000 0.840 59 G HN 0.519 nan 8.290 nan 0.000 0.505 60 K N -2.168 118.186 120.400 -0.075 0.000 2.350 60 K HA 0.659 4.979 4.320 -0.001 0.000 0.241 60 K C 0.665 177.218 176.600 -0.078 0.000 0.994 60 K CA -1.058 55.221 56.287 -0.013 0.000 0.839 60 K CB 1.140 33.677 32.500 0.062 0.000 1.244 60 K HN -0.001 nan 8.250 nan 0.000 0.443 61 Y N 0.183 120.501 120.300 0.031 0.000 2.177 61 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 61 Y C 0.984 176.931 175.900 0.079 0.000 1.117 61 Y CA 0.938 59.058 58.100 0.032 0.000 1.114 61 Y CB 0.674 39.154 38.460 0.032 0.000 1.017 61 Y HN 0.689 nan 8.280 nan 0.000 0.505 62 G N -0.546 108.439 108.800 0.310 0.000 1.980 62 G HA2 0.490 4.449 3.960 -0.001 0.000 0.198 62 G HA3 0.490 4.449 3.960 -0.001 0.000 0.198 62 G C -1.696 173.482 174.900 0.464 0.000 1.587 62 G CA -0.351 44.961 45.100 0.353 0.000 0.975 62 G HN 0.421 nan 8.290 nan 0.000 0.682 63 A N 2.185 125.204 122.820 0.332 0.000 2.594 63 A HA 0.933 5.252 4.320 -0.001 0.000 0.291 63 A C -0.418 176.901 177.584 -0.442 0.000 1.105 63 A CA -0.701 51.337 52.037 0.003 0.000 0.694 63 A CB 1.659 20.664 19.000 0.009 0.000 1.291 63 A HN 0.710 nan 8.150 nan 0.000 0.410 64 Q N 0.315 119.628 119.800 -0.812 0.000 2.214 64 Q HA 0.378 4.717 4.340 -0.001 0.000 0.251 64 Q C -0.321 175.454 176.000 -0.375 0.000 0.936 64 Q CA -0.764 54.535 55.803 -0.839 0.000 0.894 64 Q CB 1.385 29.535 28.738 -0.981 0.000 1.252 64 Q HN 0.854 nan 8.270 nan 0.000 0.448 65 N N 0.016 118.551 118.700 -0.274 0.000 2.643 65 N HA 0.036 4.776 4.740 -0.001 0.000 0.305 65 N C 0.247 175.679 175.510 -0.130 0.000 1.283 65 N CA -0.407 52.556 53.050 -0.145 0.000 0.946 65 N CB 0.212 38.645 38.487 -0.090 0.000 1.149 65 N HN 0.551 nan 8.380 nan 0.000 0.600 66 D N -0.986 119.369 120.400 -0.075 0.000 2.264 66 D HA -0.126 4.514 4.640 -0.001 0.000 0.208 66 D C 0.597 176.865 176.300 -0.053 0.000 0.966 66 D CA 1.043 55.010 54.000 -0.055 0.000 0.864 66 D CB -0.095 40.688 40.800 -0.029 0.000 0.933 66 D HN 0.332 nan 8.370 nan 0.000 0.499 67 K N -0.196 120.171 120.400 -0.055 0.000 2.487 67 K HA 0.232 4.552 4.320 -0.001 0.000 0.192 67 K C 1.238 177.806 176.600 -0.053 0.000 1.027 67 K CA 0.606 56.869 56.287 -0.041 0.000 1.054 67 K CB -0.065 32.419 32.500 -0.027 0.000 0.824 67 K HN 0.291 nan 8.250 nan 0.000 0.510 68 G N 0.771 109.510 108.800 -0.102 0.000 2.148 68 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.254 68 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.254 68 G C -0.470 174.335 174.900 -0.159 0.000 0.981 68 G CA 0.207 45.225 45.100 -0.137 0.000 0.670 68 G HN 0.413 nan 8.290 nan 0.000 0.528 69 E N -0.885 119.231 120.200 -0.139 0.000 2.283 69 E HA 0.476 4.826 4.350 -0.001 0.000 0.278 69 E C -0.029 176.487 176.600 -0.140 0.000 1.027 69 E CA -0.804 55.562 56.400 -0.058 0.000 0.843 69 E CB 0.756 30.453 29.700 -0.005 0.000 1.062 69 E HN 0.378 nan 8.360 nan 0.000 0.401 70 W N 2.383 123.682 121.300 -0.002 0.000 2.359 70 W HA 0.215 4.874 4.660 -0.001 0.000 0.344 70 W C 0.565 177.084 176.519 -0.001 0.000 1.170 70 W CA -0.138 57.206 57.345 -0.002 0.000 1.296 70 W CB 0.689 30.141 29.460 -0.013 0.000 1.197 70 W HN 0.577 nan 8.180 nan 0.000 0.618 71 N N -0.110 118.759 118.700 0.281 0.000 3.229 71 N HA 0.742 5.482 4.740 -0.001 0.000 0.315 71 N C 0.280 175.884 175.510 0.158 0.000 1.520 71 N CA -0.125 53.020 53.050 0.159 0.000 0.769 71 N CB 0.208 38.751 38.487 0.093 0.000 1.766 71 N HN 0.767 nan 8.380 nan 0.000 0.618 72 G N -0.304 108.546 108.800 0.085 0.000 2.575 72 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.267 72 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.267 72 G C 0.665 175.568 174.900 0.005 0.000 1.264 72 G CA 0.617 45.743 45.100 0.044 0.000 0.935 72 G HN 0.682 nan 8.290 nan 0.000 0.568 73 M N -0.526 119.055 119.600 -0.032 0.000 2.175 73 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 73 M C 2.809 179.058 176.300 -0.086 0.000 1.063 73 M CA 1.893 57.147 55.300 -0.075 0.000 1.119 73 M CB -0.518 32.021 32.600 -0.101 0.000 1.377 73 M HN 0.378 nan 8.290 nan 0.000 0.415 74 V N 0.643 120.525 119.914 -0.053 0.000 2.287 74 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 74 V C 2.378 178.369 176.094 -0.171 0.000 1.053 74 V CA 2.047 64.245 62.300 -0.170 0.000 1.027 74 V CB -0.743 30.965 31.823 -0.193 0.000 0.646 74 V HN 0.393 nan 8.190 nan 0.000 0.447 75 K N 0.276 120.661 120.400 -0.025 0.000 2.097 75 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 75 K C 2.040 178.608 176.600 -0.054 0.000 1.049 75 K CA 1.439 57.728 56.287 0.004 0.000 0.933 75 K CB -0.343 32.212 32.500 0.093 0.000 0.717 75 K HN 0.431 nan 8.250 nan 0.000 0.442 76 E N 0.438 120.597 120.200 -0.068 0.000 2.085 76 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 76 E C 2.083 178.603 176.600 -0.134 0.000 0.994 76 E CA 1.268 57.620 56.400 -0.081 0.000 0.801 76 E CB -0.254 29.396 29.700 -0.083 0.000 0.743 76 E HN 0.362 nan 8.360 nan 0.000 0.453 77 L N 0.328 121.435 121.223 -0.193 0.000 2.056 77 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 77 L C 2.584 179.238 176.870 -0.361 0.000 1.078 77 L CA 0.732 55.402 54.840 -0.283 0.000 0.749 77 L CB -0.371 41.501 42.059 -0.312 0.000 0.901 77 L HN 0.062 nan 8.230 nan 0.000 0.433 78 I N 0.027 120.427 120.570 -0.284 0.000 2.226 78 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 78 I C 1.498 177.526 176.117 -0.149 0.000 1.100 78 I CA 1.272 62.426 61.300 -0.242 0.000 1.374 78 I CB -0.293 37.598 38.000 -0.182 0.000 1.057 78 I HN 0.247 nan 8.210 nan 0.000 0.413 79 D N -0.528 119.821 120.400 -0.084 0.000 2.349 79 D HA -0.047 4.592 4.640 -0.001 0.000 0.224 79 D C 0.357 176.714 176.300 0.094 0.000 1.029 79 D CA 0.447 54.461 54.000 0.023 0.000 0.879 79 D CB -0.175 40.635 40.800 0.018 0.000 0.906 79 D HN 0.289 nan 8.370 nan 0.000 0.528 80 H N -0.836 118.201 119.070 -0.054 0.000 2.839 80 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 80 H C 0.985 176.287 175.328 -0.044 0.000 1.224 80 H CA 0.575 56.593 56.048 -0.051 0.000 1.144 80 H CB -1.090 28.648 29.762 -0.039 0.000 1.372 80 H HN 0.323 nan 8.280 nan 0.000 0.408 81 R N -0.353 120.149 120.500 0.004 0.000 2.312 81 R HA 0.432 4.772 4.340 -0.001 0.000 0.205 81 R C 0.709 176.991 176.300 -0.031 0.000 0.904 81 R CA 0.777 56.876 56.100 -0.003 0.000 1.052 81 R CB 0.958 31.252 30.300 -0.009 0.000 1.014 81 R HN 0.247 nan 8.270 nan 0.000 0.503 82 A N -0.064 122.716 122.820 -0.067 0.000 2.515 82 A HA 0.310 4.629 4.320 -0.001 0.000 0.298 82 A C -0.608 176.902 177.584 -0.123 0.000 1.059 82 A CA -0.787 51.195 52.037 -0.092 0.000 0.698 82 A CB 1.622 20.555 19.000 -0.112 0.000 1.289 82 A HN -0.050 nan 8.150 nan 0.000 0.404 83 D N 0.244 120.559 120.400 -0.143 0.000 2.240 83 D HA 0.181 4.821 4.640 -0.001 0.000 0.206 83 D C 0.172 176.330 176.300 -0.238 0.000 0.963 83 D CA 1.312 55.198 54.000 -0.189 0.000 0.863 83 D CB 0.300 40.937 40.800 -0.271 0.000 0.973 83 D HN 0.477 nan 8.370 nan 0.000 0.501 84 L N -0.365 120.720 121.223 -0.231 0.000 2.415 84 L HA 0.631 4.970 4.340 -0.001 0.000 0.256 84 L C -1.050 175.717 176.870 -0.173 0.000 1.010 84 L CA -1.135 53.573 54.840 -0.219 0.000 0.826 84 L CB 2.459 44.358 42.059 -0.267 0.000 1.405 84 L HN -0.284 nan 8.230 nan 0.000 0.410 85 A N 1.647 124.379 122.820 -0.145 0.000 2.311 85 A HA 0.766 5.086 4.320 -0.001 0.000 0.306 85 A C -1.024 176.526 177.584 -0.057 0.000 1.189 85 A CA -0.456 51.512 52.037 -0.116 0.000 0.791 85 A CB 1.302 20.230 19.000 -0.120 0.000 1.172 85 A HN 0.352 nan 8.150 nan 0.000 0.481 86 V N 2.123 121.989 119.914 -0.081 0.000 2.349 86 V HA 0.796 4.916 4.120 -0.001 0.000 0.284 86 V C 0.291 176.350 176.094 -0.059 0.000 1.014 86 V CA 0.573 62.842 62.300 -0.052 0.000 0.826 86 V CB 0.373 32.110 31.823 -0.142 0.000 1.009 86 V HN 1.567 nan 8.190 nan 0.000 0.431 87 A N 6.227 129.062 122.820 0.024 0.000 2.457 87 A HA 0.802 5.122 4.320 -0.001 0.000 0.305 87 A C -3.111 174.361 177.584 -0.188 0.000 1.110 87 A CA -0.855 51.138 52.037 -0.073 0.000 0.616 87 A CB 0.978 19.891 19.000 -0.146 0.000 1.371 87 A HN 0.448 nan 8.150 nan 0.000 0.525 88 P HA 0.333 nan 4.420 nan 0.000 0.225 88 P C -0.785 176.058 177.300 -0.762 0.000 1.768 88 P CA 0.118 62.409 63.100 -1.349 0.000 0.943 88 P CB -0.375 30.479 31.700 -1.409 0.000 1.936 89 L N 1.332 122.374 121.223 -0.302 0.000 2.261 89 L HA 0.303 4.642 4.340 -0.001 0.000 0.289 89 L C 0.060 176.983 176.870 0.088 0.000 1.059 89 L CA 0.209 55.085 54.840 0.060 0.000 0.816 89 L CB 0.285 42.481 42.059 0.227 0.000 1.191 89 L HN -0.041 nan 8.230 nan 0.000 0.431 90 T N 6.440 121.042 114.554 0.079 0.000 2.870 90 T HA 0.328 4.678 4.350 -0.001 0.000 0.300 90 T C 0.570 175.098 174.700 -0.285 0.000 0.989 90 T CA 0.015 62.117 62.100 0.003 0.000 1.139 90 T CB 0.107 68.975 68.868 -0.000 0.000 0.920 90 T HN 0.404 nan 8.240 nan 0.000 0.537 91 I N 4.717 124.941 120.570 -0.575 0.000 2.406 91 I HA 0.170 4.340 4.170 -0.001 0.000 0.293 91 I C 1.134 177.000 176.117 -0.419 0.000 1.101 91 I CA -0.087 60.612 61.300 -1.003 0.000 1.334 91 I CB -0.094 37.409 38.000 -0.828 0.000 1.421 91 I HN 0.703 nan 8.210 nan 0.000 0.513 92 T N 1.924 116.342 114.554 -0.226 0.000 2.916 92 T HA 0.246 4.596 4.350 -0.001 0.000 0.292 92 T C 0.699 175.461 174.700 0.102 0.000 1.064 92 T CA -0.676 61.422 62.100 -0.004 0.000 1.011 92 T CB 1.500 70.415 68.868 0.078 0.000 1.152 92 T HN 0.464 nan 8.240 nan 0.000 0.510 93 Y N 2.528 122.845 120.300 0.028 0.000 2.081 93 Y HA -0.191 4.358 4.550 -0.001 0.000 0.280 93 Y C 2.365 178.326 175.900 0.102 0.000 1.163 93 Y CA 2.774 60.905 58.100 0.052 0.000 1.135 93 Y CB -0.930 37.551 38.460 0.035 0.000 0.970 93 Y HN 0.518 nan 8.280 nan 0.000 0.498 94 V N -0.626 119.281 119.914 -0.013 0.000 2.407 94 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 94 V C 2.256 178.414 176.094 0.106 0.000 1.055 94 V CA 2.127 64.422 62.300 -0.008 0.000 1.049 94 V CB -0.849 31.119 31.823 0.241 0.000 0.662 94 V HN 0.366 nan 8.190 nan 0.000 0.455 95 R N 0.376 120.963 120.500 0.146 0.000 2.090 95 R HA -0.073 4.266 4.340 -0.001 0.000 0.228 95 R C 2.389 178.681 176.300 -0.014 0.000 1.110 95 R CA 1.486 57.577 56.100 -0.015 0.000 0.973 95 R CB -0.382 30.050 30.300 0.221 0.000 0.869 95 R HN 0.603 nan 8.270 nan 0.000 0.440 96 E N 1.286 121.570 120.200 0.140 0.000 2.333 96 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 96 E C 1.120 177.698 176.600 -0.036 0.000 1.007 96 E CA 1.336 57.823 56.400 0.145 0.000 0.845 96 E CB 0.127 29.930 29.700 0.172 0.000 0.766 96 E HN 0.148 nan 8.360 nan 0.000 0.507 97 K N -0.817 119.509 120.400 -0.123 0.000 2.365 97 K HA 0.004 4.323 4.320 -0.001 0.000 0.197 97 K C 1.600 178.110 176.600 -0.149 0.000 1.042 97 K CA 0.985 57.188 56.287 -0.140 0.000 0.987 97 K CB 0.469 32.852 32.500 -0.196 0.000 0.779 97 K HN 0.191 nan 8.250 nan 0.000 0.484 98 V N -1.557 118.210 119.914 -0.245 0.000 3.645 98 V HA 0.292 4.412 4.120 -0.001 0.000 0.275 98 V C 0.585 176.462 176.094 -0.361 0.000 1.356 98 V CA -0.321 61.782 62.300 -0.329 0.000 1.051 98 V CB -0.570 30.907 31.823 -0.577 0.000 0.828 98 V HN 0.150 nan 8.190 nan 0.000 0.441 99 I N -3.287 117.065 120.570 -0.364 0.000 3.354 99 I HA 0.746 4.915 4.170 -0.001 0.000 0.316 99 I C -1.738 174.185 176.117 -0.324 0.000 1.182 99 I CA -0.832 60.233 61.300 -0.392 0.000 0.942 99 I CB 2.231 39.896 38.000 -0.558 0.000 1.299 99 I HN -0.236 nan 8.210 nan 0.000 0.473 100 D N 2.188 122.397 120.400 -0.317 0.000 2.441 100 D HA 0.455 5.095 4.640 -0.001 0.000 0.231 100 D C -1.180 174.992 176.300 -0.213 0.000 1.073 100 D CA 0.142 54.029 54.000 -0.187 0.000 0.850 100 D CB 1.162 41.900 40.800 -0.103 0.000 1.062 100 D HN 0.293 nan 8.370 nan 0.000 0.524 101 F N 1.327 121.251 119.950 -0.042 0.000 2.412 101 F HA 0.145 4.671 4.527 -0.001 0.000 0.348 101 F C 1.735 177.540 175.800 0.009 0.000 1.102 101 F CA -0.494 57.495 58.000 -0.018 0.000 1.196 101 F CB 0.946 39.934 39.000 -0.020 0.000 1.144 101 F HN 0.151 nan 8.300 nan 0.000 0.541 102 S N 3.225 119.072 115.700 0.245 0.000 2.626 102 S HA 0.271 4.740 4.470 -0.001 0.000 0.257 102 S C -0.178 174.529 174.600 0.179 0.000 1.288 102 S CA -0.938 57.371 58.200 0.183 0.000 0.980 102 S CB 0.532 63.848 63.200 0.194 0.000 0.975 102 S HN 0.548 nan 8.310 nan 0.000 0.577 103 K N 2.027 122.508 120.400 0.134 0.000 2.249 103 K HA 0.292 4.612 4.320 -0.001 0.000 0.280 103 K C -2.428 174.227 176.600 0.091 0.000 1.033 103 K CA -1.989 54.350 56.287 0.087 0.000 0.946 103 K CB 0.326 32.868 32.500 0.071 0.000 1.005 103 K HN 0.524 nan 8.250 nan 0.000 0.469 104 P HA -0.133 nan 4.420 nan 0.000 0.259 104 P C -0.190 177.120 177.300 0.017 0.000 1.163 104 P CA 0.478 63.521 63.100 -0.096 0.000 0.760 104 P CB 0.035 31.637 31.700 -0.163 0.000 0.762 105 F N 1.269 121.287 119.950 0.112 0.000 2.695 105 F HA 0.558 5.084 4.527 -0.001 0.000 0.303 105 F C 0.453 176.348 175.800 0.160 0.000 1.091 105 F CA -0.747 57.342 58.000 0.147 0.000 1.300 105 F CB 0.106 39.223 39.000 0.194 0.000 1.071 105 F HN 0.153 nan 8.300 nan 0.000 0.578 106 M N 0.909 120.442 119.600 -0.112 0.000 2.307 106 M HA 0.371 4.850 4.480 -0.001 0.000 0.279 106 M C -1.754 174.359 176.300 -0.312 0.000 1.080 106 M CA -0.062 55.169 55.300 -0.116 0.000 0.964 106 M CB 1.839 34.433 32.600 -0.010 0.000 1.825 106 M HN -0.041 nan 8.290 nan 0.000 0.489 107 T N 5.856 120.263 114.554 -0.245 0.000 2.867 107 T HA 0.877 5.227 4.350 -0.001 0.000 0.282 107 T C -0.508 174.008 174.700 -0.307 0.000 1.000 107 T CA -0.550 61.385 62.100 -0.275 0.000 1.042 107 T CB 1.132 69.894 68.868 -0.178 0.000 0.973 107 T HN 0.668 nan 8.240 nan 0.000 0.465 108 L N -0.184 120.834 121.223 -0.342 0.000 2.910 108 L HA 1.036 5.375 4.340 -0.001 0.000 0.271 108 L C -0.495 176.212 176.870 -0.272 0.000 1.056 108 L CA -1.205 53.453 54.840 -0.303 0.000 1.006 108 L CB 1.122 42.949 42.059 -0.387 0.000 1.589 108 L HN 0.818 nan 8.230 nan 0.000 0.365 109 G N -0.394 108.264 108.800 -0.236 0.000 2.576 109 G HA2 0.574 4.534 3.960 -0.001 0.000 0.290 109 G HA3 0.574 4.534 3.960 -0.001 0.000 0.290 109 G C -1.766 173.007 174.900 -0.212 0.000 1.442 109 G CA -0.889 44.065 45.100 -0.243 0.000 0.792 109 G HN 0.649 nan 8.290 nan 0.000 0.491 110 I N 1.296 121.698 120.570 -0.281 0.000 2.496 110 I HA 0.438 4.608 4.170 -0.001 0.000 0.285 110 I C 0.792 176.824 176.117 -0.142 0.000 1.080 110 I CA 0.396 61.563 61.300 -0.222 0.000 1.404 110 I CB 1.425 39.204 38.000 -0.368 0.000 1.403 110 I HN 0.442 nan 8.210 nan 0.000 0.539 111 S N 5.860 121.529 115.700 -0.052 0.000 2.903 111 S HA 0.693 5.162 4.470 -0.001 0.000 0.314 111 S C -0.886 173.724 174.600 0.017 0.000 1.177 111 S CA -0.652 57.536 58.200 -0.019 0.000 0.859 111 S CB 1.195 64.389 63.200 -0.010 0.000 1.265 111 S HN 0.383 nan 8.310 nan 0.000 0.584 112 I N 2.220 122.800 120.570 0.017 0.000 2.433 112 I HA 0.476 4.645 4.170 -0.001 0.000 0.292 112 I C -1.150 175.002 176.117 0.058 0.000 1.001 112 I CA -0.704 60.604 61.300 0.014 0.000 1.119 112 I CB 1.802 39.776 38.000 -0.043 0.000 1.289 112 I HN 0.392 nan 8.210 nan 0.000 0.438 113 L N 8.036 129.311 121.223 0.087 0.000 2.282 113 L HA 0.585 4.925 4.340 -0.001 0.000 0.288 113 L C -1.357 175.647 176.870 0.223 0.000 1.033 113 L CA 0.088 55.012 54.840 0.139 0.000 0.807 113 L CB 0.795 42.942 42.059 0.146 0.000 1.209 113 L HN 0.510 nan 8.230 nan 0.000 0.423 114 Y N 3.648 123.970 120.300 0.036 0.000 2.764 114 Y HA 0.551 5.100 4.550 -0.001 0.000 0.331 114 Y C -1.018 174.904 175.900 0.038 0.000 1.280 114 Y CA -1.315 56.805 58.100 0.033 0.000 1.065 114 Y CB 1.249 39.713 38.460 0.006 0.000 1.319 114 Y HN 0.733 nan 8.280 nan 0.000 0.453 115 R N 2.124 122.379 120.500 -0.409 0.000 2.528 115 R HA 0.548 4.888 4.340 -0.001 0.000 0.271 115 R C -0.890 175.309 176.300 -0.168 0.000 1.056 115 R CA -0.971 54.964 56.100 -0.274 0.000 1.117 115 R CB 1.124 31.219 30.300 -0.341 0.000 1.085 115 R HN 0.468 nan 8.270 nan 0.000 0.530 116 K N 0.076 120.431 120.400 -0.076 0.000 2.149 116 K HA 0.212 4.532 4.320 -0.001 0.000 0.245 116 K C 0.613 177.192 176.600 -0.034 0.000 1.024 116 K CA 0.468 56.740 56.287 -0.024 0.000 0.899 116 K CB 0.527 33.021 32.500 -0.011 0.000 1.038 116 K HN 0.911 nan 8.250 nan 0.000 0.496 117 G N 0.766 109.565 108.800 -0.002 0.000 2.147 117 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 117 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 117 G C 0.097 175.004 174.900 0.012 0.000 1.005 117 G CA 0.685 45.785 45.100 0.000 0.000 0.713 117 G HN 0.739 nan 8.290 nan 0.000 0.515 118 T N -3.039 111.541 114.554 0.044 0.000 2.940 118 T HA 0.801 5.150 4.350 -0.001 0.000 0.288 118 T C -0.736 174.015 174.700 0.086 0.000 1.045 118 T CA -0.628 61.523 62.100 0.085 0.000 1.018 118 T CB 2.598 71.582 68.868 0.195 0.000 1.151 118 T HN 0.013 nan 8.240 nan 0.000 0.529 119 P HA 0.256 nan 4.420 nan 0.000 0.245 119 P C 0.200 177.523 177.300 0.039 0.000 1.206 119 P CA -0.148 62.980 63.100 0.048 0.000 0.781 119 P CB 0.074 31.794 31.700 0.034 0.000 0.994 120 I N 1.895 122.503 120.570 0.063 0.000 2.662 120 I HA -0.039 4.131 4.170 -0.001 0.000 0.285 120 I C 1.034 177.152 176.117 0.002 0.000 1.161 120 I CA 0.846 62.144 61.300 -0.002 0.000 1.415 120 I CB 0.099 38.055 38.000 -0.072 0.000 1.385 120 I HN -0.032 nan 8.210 nan 0.000 0.552 121 D N 3.176 123.560 120.400 -0.026 0.000 2.500 121 D HA 0.081 4.721 4.640 -0.001 0.000 0.218 121 D C 0.228 176.512 176.300 -0.027 0.000 1.140 121 D CA 0.200 54.192 54.000 -0.014 0.000 0.830 121 D CB 0.767 41.563 40.800 -0.007 0.000 1.055 121 D HN 0.647 nan 8.370 nan 0.000 0.512 122 S N -1.789 113.878 115.700 -0.054 0.000 2.661 122 S HA 0.610 5.079 4.470 -0.001 0.000 0.268 122 S C 0.872 175.423 174.600 -0.082 0.000 1.162 122 S CA -0.276 57.896 58.200 -0.047 0.000 0.817 122 S CB 0.743 63.928 63.200 -0.025 0.000 1.141 122 S HN -0.067 nan 8.310 nan 0.000 0.477 123 A N 0.541 123.340 122.820 -0.035 0.000 1.930 123 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 123 A C 1.630 179.162 177.584 -0.087 0.000 1.175 123 A CA 2.210 54.221 52.037 -0.043 0.000 0.627 123 A CB -1.471 17.629 19.000 0.167 0.000 0.815 123 A HN 0.936 nan 8.150 nan 0.000 0.443 124 D N -0.114 120.257 120.400 -0.048 0.000 2.144 124 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 124 D C 1.203 177.442 176.300 -0.102 0.000 0.984 124 D CA 1.449 55.408 54.000 -0.068 0.000 0.834 124 D CB -0.086 40.682 40.800 -0.053 0.000 0.955 124 D HN 0.364 nan 8.370 nan 0.000 0.465 125 D N -0.425 119.908 120.400 -0.111 0.000 2.144 125 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 125 D C 2.164 178.356 176.300 -0.180 0.000 0.984 125 D CA 0.560 54.488 54.000 -0.120 0.000 0.834 125 D CB -0.121 40.616 40.800 -0.106 0.000 0.955 125 D HN 0.343 nan 8.370 nan 0.000 0.465 126 L N 0.454 121.506 121.223 -0.285 0.000 2.095 126 L HA -0.030 4.309 4.340 -0.001 0.000 0.204 126 L C 2.535 179.153 176.870 -0.420 0.000 1.080 126 L CA 0.885 55.453 54.840 -0.453 0.000 0.759 126 L CB -0.374 41.203 42.059 -0.803 0.000 0.914 126 L HN -0.050 nan 8.230 nan 0.000 0.439 127 A N 1.217 123.831 122.820 -0.344 0.000 1.933 127 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 127 A C 2.263 179.807 177.584 -0.067 0.000 1.175 127 A CA 2.041 53.985 52.037 -0.155 0.000 0.628 127 A CB -0.439 18.523 19.000 -0.064 0.000 0.814 127 A HN 0.548 nan 8.150 nan 0.000 0.444 128 K N -0.348 120.004 120.400 -0.079 0.000 2.365 128 K HA -0.001 4.319 4.320 -0.001 0.000 0.197 128 K C 0.808 177.382 176.600 -0.044 0.000 1.042 128 K CA 0.647 56.907 56.287 -0.045 0.000 0.987 128 K CB -0.115 32.359 32.500 -0.043 0.000 0.779 128 K HN 0.631 nan 8.250 nan 0.000 0.484 129 Q N -0.187 119.571 119.800 -0.070 0.000 2.207 129 Q HA 0.277 4.617 4.340 -0.001 0.000 0.237 129 Q C 0.627 176.578 176.000 -0.081 0.000 0.998 129 Q CA -0.442 55.326 55.803 -0.059 0.000 0.951 129 Q CB 1.408 30.109 28.738 -0.061 0.000 1.213 129 Q HN -0.029 nan 8.270 nan 0.000 0.499 130 T N -2.684 111.836 114.554 -0.056 0.000 3.073 130 T HA 0.245 4.595 4.350 -0.001 0.000 0.264 130 T C 0.607 175.310 174.700 0.005 0.000 0.893 130 T CA 0.115 62.179 62.100 -0.061 0.000 0.863 130 T CB 0.071 68.966 68.868 0.045 0.000 1.247 130 T HN 0.536 nan 8.240 nan 0.000 0.546 131 K N 0.799 121.210 120.400 0.019 0.000 2.025 131 K HA 0.197 4.517 4.320 -0.001 0.000 0.207 131 K C 0.495 177.139 176.600 0.073 0.000 1.049 131 K CA 0.864 57.183 56.287 0.053 0.000 0.933 131 K CB -0.040 32.487 32.500 0.046 0.000 0.714 131 K HN 0.423 nan 8.250 nan 0.000 0.438 132 I N 2.222 122.821 120.570 0.048 0.000 2.496 132 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 132 I C 0.369 176.533 176.117 0.079 0.000 1.080 132 I CA -0.056 61.295 61.300 0.084 0.000 1.404 132 I CB 0.753 38.776 38.000 0.038 0.000 1.403 132 I HN 0.124 nan 8.210 nan 0.000 0.539 133 E N 5.830 126.133 120.200 0.172 0.000 2.313 133 E HA 0.401 4.751 4.350 -0.001 0.000 0.272 133 E C -1.509 175.132 176.600 0.068 0.000 1.038 133 E CA -0.432 56.096 56.400 0.214 0.000 0.863 133 E CB 1.667 31.605 29.700 0.395 0.000 1.060 133 E HN 0.475 nan 8.360 nan 0.000 0.402 134 Y N -1.167 119.120 120.300 -0.022 0.000 2.552 134 Y HA 0.709 5.259 4.550 -0.001 0.000 0.337 134 Y C -0.329 175.503 175.900 -0.115 0.000 1.094 134 Y CA -0.859 57.003 58.100 -0.397 0.000 1.028 134 Y CB 1.289 39.527 38.460 -0.369 0.000 1.321 134 Y HN 0.569 nan 8.280 nan 0.000 0.456 135 G N 0.370 109.123 108.800 -0.079 0.000 2.664 135 G HA2 0.866 4.826 3.960 -0.001 0.000 0.303 135 G HA3 0.866 4.826 3.960 -0.001 0.000 0.303 135 G C -1.866 173.126 174.900 0.153 0.000 1.243 135 G CA -0.449 44.734 45.100 0.138 0.000 0.826 135 G HN 1.492 nan 8.290 nan 0.000 0.498 136 A N -1.574 121.374 122.820 0.214 0.000 2.599 136 A HA 0.727 5.047 4.320 -0.001 0.000 0.290 136 A C -0.992 176.712 177.584 0.200 0.000 1.101 136 A CA -0.412 51.747 52.037 0.205 0.000 0.674 136 A CB 1.008 20.133 19.000 0.207 0.000 1.277 136 A HN 1.513 nan 8.150 nan 0.000 0.419 137 V N 1.689 121.702 119.914 0.166 0.000 2.529 137 V HA 0.173 4.292 4.120 -0.001 0.000 0.292 137 V C 1.101 177.276 176.094 0.136 0.000 1.028 137 V CA 0.164 62.546 62.300 0.137 0.000 1.074 137 V CB 0.394 32.280 31.823 0.104 0.000 0.958 137 V HN 0.876 nan 8.190 nan 0.000 0.481 138 R N 4.342 124.921 120.500 0.132 0.000 2.585 138 R HA -0.001 4.338 4.340 -0.001 0.000 0.275 138 R C 0.644 177.016 176.300 0.120 0.000 1.018 138 R CA 0.505 56.686 56.100 0.134 0.000 1.072 138 R CB -0.066 30.300 30.300 0.110 0.000 0.953 138 R HN 0.889 nan 8.270 nan 0.000 0.419 139 D N 0.763 121.236 120.400 0.121 0.000 3.059 139 D HA -0.164 4.475 4.640 -0.001 0.000 0.213 139 D C 0.167 176.519 176.300 0.087 0.000 1.144 139 D CA 1.709 55.767 54.000 0.097 0.000 0.975 139 D CB -1.271 39.584 40.800 0.093 0.000 1.125 139 D HN 0.738 nan 8.370 nan 0.000 0.412 140 G N -0.287 108.554 108.800 0.069 0.000 2.528 140 G HA2 0.397 4.357 3.960 -0.001 0.000 0.289 140 G HA3 0.397 4.357 3.960 -0.001 0.000 0.289 140 G C 1.196 176.109 174.900 0.022 0.000 1.192 140 G CA 0.319 45.420 45.100 0.001 0.000 0.921 140 G HN 0.153 nan 8.290 nan 0.000 0.512 141 S N -0.719 114.973 115.700 -0.013 0.000 2.419 141 S HA -0.149 4.321 4.470 -0.001 0.000 0.233 141 S C 2.054 176.677 174.600 0.038 0.000 1.016 141 S CA 1.940 60.151 58.200 0.018 0.000 0.974 141 S CB -0.486 62.709 63.200 -0.008 0.000 0.786 141 S HN 0.485 nan 8.310 nan 0.000 0.492 142 T N 2.513 117.093 114.554 0.043 0.000 2.701 142 T HA 0.015 4.365 4.350 -0.001 0.000 0.263 142 T C 1.743 176.602 174.700 0.266 0.000 1.040 142 T CA 1.500 63.669 62.100 0.114 0.000 1.147 142 T CB -0.430 68.517 68.868 0.132 0.000 0.865 142 T HN 0.407 nan 8.240 nan 0.000 0.426 143 M N 0.981 120.719 119.600 0.229 0.000 2.149 143 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 143 M C 2.133 178.456 176.300 0.039 0.000 1.064 143 M CA 1.643 57.091 55.300 0.247 0.000 1.102 143 M CB -0.608 32.123 32.600 0.218 0.000 1.369 143 M HN 0.221 nan 8.290 nan 0.000 0.408 144 T N 0.582 115.140 114.554 0.005 0.000 2.788 144 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 144 T C 1.293 175.907 174.700 -0.143 0.000 1.044 144 T CA 1.614 63.655 62.100 -0.099 0.000 1.139 144 T CB -0.565 68.293 68.868 -0.016 0.000 0.867 144 T HN 0.512 nan 8.240 nan 0.000 0.454 145 F N 1.321 121.150 119.950 -0.201 0.000 2.069 145 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 145 F C 1.696 177.259 175.800 -0.396 0.000 1.113 145 F CA 1.260 59.071 58.000 -0.314 0.000 1.214 145 F CB -0.564 38.179 39.000 -0.430 0.000 0.978 145 F HN 0.101 nan 8.300 nan 0.000 0.474 146 F N 0.879 120.693 119.950 -0.226 0.000 2.186 146 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 146 F C 2.554 177.928 175.800 -0.710 0.000 1.090 146 F CA 1.838 59.664 58.000 -0.290 0.000 1.307 146 F CB -0.879 38.180 39.000 0.099 0.000 1.019 146 F HN -0.060 nan 8.300 nan 0.000 0.489 147 K N 0.733 120.512 120.400 -1.034 0.000 2.097 147 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 147 K C 1.496 177.643 176.600 -0.756 0.000 1.049 147 K CA 1.501 56.782 56.287 -1.677 0.000 0.933 147 K CB -0.054 31.655 32.500 -1.318 0.000 0.717 147 K HN 0.188 nan 8.250 nan 0.000 0.442 148 K N 0.307 120.403 120.400 -0.505 0.000 2.374 148 K HA 0.091 4.410 4.320 -0.001 0.000 0.196 148 K C 0.323 176.728 176.600 -0.325 0.000 1.023 148 K CA -0.255 55.838 56.287 -0.322 0.000 1.103 148 K CB 0.829 33.194 32.500 -0.224 0.000 0.848 148 K HN -0.033 nan 8.250 nan 0.000 0.528 149 S N 1.054 116.485 115.700 -0.448 0.000 2.572 149 S HA 0.064 4.534 4.470 -0.001 0.000 0.279 149 S C 0.743 175.241 174.600 -0.170 0.000 1.341 149 S CA -0.025 57.929 58.200 -0.410 0.000 1.043 149 S CB 0.489 63.354 63.200 -0.559 0.000 0.887 149 S HN 0.045 nan 8.310 nan 0.000 0.516 150 K N 3.175 123.501 120.400 -0.124 0.000 2.413 150 K HA 0.328 4.648 4.320 -0.001 0.000 0.204 150 K C -0.223 176.352 176.600 -0.041 0.000 1.041 150 K CA -0.010 56.242 56.287 -0.060 0.000 1.082 150 K CB 0.144 32.607 32.500 -0.061 0.000 0.871 150 K HN 0.601 nan 8.250 nan 0.000 0.535 151 I N 0.973 121.518 120.570 -0.041 0.000 2.416 151 I HA -0.011 4.158 4.170 -0.001 0.000 0.288 151 I C 1.886 177.954 176.117 -0.082 0.000 1.051 151 I CA -0.038 61.218 61.300 -0.075 0.000 1.375 151 I CB 1.408 39.344 38.000 -0.107 0.000 1.407 151 I HN 0.022 nan 8.210 nan 0.000 0.516 152 S N 3.625 119.271 115.700 -0.089 0.000 2.401 152 S HA -0.253 4.217 4.470 -0.001 0.000 0.236 152 S C 1.919 176.487 174.600 -0.054 0.000 1.058 152 S CA 2.706 60.872 58.200 -0.057 0.000 1.151 152 S CB -0.116 63.046 63.200 -0.064 0.000 1.049 152 S HN 0.849 nan 8.310 nan 0.000 0.432 153 T N 0.624 115.074 114.554 -0.174 0.000 2.720 153 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 153 T C 1.549 176.290 174.700 0.070 0.000 1.037 153 T CA 1.777 63.791 62.100 -0.144 0.000 1.144 153 T CB -0.478 68.195 68.868 -0.324 0.000 0.864 153 T HN 0.489 nan 8.240 nan 0.000 0.444 154 Y N 1.437 121.841 120.300 0.174 0.000 2.314 154 Y HA 0.091 4.641 4.550 -0.001 0.000 0.293 154 Y C 2.434 178.530 175.900 0.326 0.000 1.129 154 Y CA -0.238 58.052 58.100 0.316 0.000 1.201 154 Y CB -0.798 37.735 38.460 0.122 0.000 0.999 154 Y HN 0.351 nan 8.280 nan 0.000 0.541 155 E N 0.410 120.794 120.200 0.306 0.000 2.077 155 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 155 E C 2.161 178.950 176.600 0.315 0.000 0.989 155 E CA 1.349 57.915 56.400 0.278 0.000 0.800 155 E CB -0.089 29.701 29.700 0.150 0.000 0.746 155 E HN 0.369 nan 8.360 nan 0.000 0.452 156 K N 0.513 121.056 120.400 0.239 0.000 2.057 156 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 156 K C 2.120 178.896 176.600 0.294 0.000 1.050 156 K CA 1.145 57.559 56.287 0.212 0.000 0.935 156 K CB 0.021 32.604 32.500 0.138 0.000 0.715 156 K HN 0.059 nan 8.250 nan 0.000 0.439 157 M N -0.363 119.457 119.600 0.367 0.000 2.159 157 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 157 M C 2.020 178.593 176.300 0.455 0.000 1.063 157 M CA 1.445 57.014 55.300 0.448 0.000 1.110 157 M CB -0.364 32.443 32.600 0.344 0.000 1.374 157 M HN 0.432 nan 8.290 nan 0.000 0.411 158 W N 1.053 122.507 121.300 0.258 0.000 2.381 158 W HA -0.175 4.485 4.660 -0.001 0.000 0.301 158 W C 2.188 178.786 176.519 0.133 0.000 1.205 158 W CA 1.342 58.801 57.345 0.189 0.000 1.285 158 W CB -0.107 29.482 29.460 0.215 0.000 1.133 158 W HN 0.213 nan 8.180 nan 0.000 0.521 159 A N 0.453 123.315 122.820 0.068 0.000 1.948 159 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 159 A C 1.811 179.303 177.584 -0.153 0.000 1.177 159 A CA 1.816 53.791 52.037 -0.102 0.000 0.636 159 A CB -1.473 17.558 19.000 0.051 0.000 0.815 159 A HN 0.481 nan 8.150 nan 0.000 0.449 160 F N -0.252 119.607 119.950 -0.152 0.000 2.128 160 F HA -0.068 4.459 4.527 -0.001 0.000 0.295 160 F C 2.348 177.941 175.800 -0.344 0.000 1.100 160 F CA 1.881 59.746 58.000 -0.224 0.000 1.260 160 F CB -0.283 38.585 39.000 -0.219 0.000 1.009 160 F HN 0.135 nan 8.300 nan 0.000 0.476 161 M N 0.023 119.485 119.600 -0.230 0.000 2.080 161 M HA -0.225 4.254 4.480 -0.001 0.000 0.260 161 M C 2.060 178.035 176.300 -0.542 0.000 1.068 161 M CA 2.168 57.273 55.300 -0.323 0.000 1.109 161 M CB -0.569 31.986 32.600 -0.073 0.000 1.342 161 M HN 0.325 nan 8.290 nan 0.000 0.405 162 S N -1.007 114.182 115.700 -0.852 0.000 2.650 162 S HA 0.114 4.583 4.470 -0.001 0.000 0.219 162 S C 0.667 174.968 174.600 -0.498 0.000 0.960 162 S CA -0.485 57.235 58.200 -0.800 0.000 0.925 162 S CB -0.365 62.116 63.200 -1.198 0.000 0.775 162 S HN 0.185 nan 8.310 nan 0.000 0.525 163 S N 1.866 117.268 115.700 -0.496 0.000 2.600 163 S HA 0.398 4.868 4.470 -0.001 0.000 0.265 163 S C 0.455 174.855 174.600 -0.333 0.000 1.325 163 S CA -0.755 57.203 58.200 -0.403 0.000 1.002 163 S CB 0.239 63.137 63.200 -0.504 0.000 0.921 163 S HN 0.576 nan 8.310 nan 0.000 0.554 164 R N 1.068 121.421 120.500 -0.246 0.000 3.301 164 R HA -0.227 4.113 4.340 -0.001 0.000 0.249 164 R C -0.356 175.848 176.300 -0.161 0.000 0.964 164 R CA 0.576 56.565 56.100 -0.186 0.000 0.653 164 R CB -2.295 27.888 30.300 -0.195 0.000 1.043 164 R HN 0.730 nan 8.270 nan 0.000 0.454 165 Q N -0.980 118.730 119.800 -0.149 0.000 2.475 165 Q HA -0.322 4.018 4.340 -0.001 0.000 0.280 165 Q C -0.388 175.540 176.000 -0.120 0.000 1.234 165 Q CA 1.359 57.093 55.803 -0.115 0.000 0.873 165 Q CB -1.314 27.376 28.738 -0.080 0.000 1.256 165 Q HN 0.747 nan 8.270 nan 0.000 0.475 166 Q N -2.647 117.048 119.800 -0.175 0.000 2.494 166 Q HA -0.299 4.041 4.340 -0.001 0.000 0.272 166 Q C 0.915 176.844 176.000 -0.118 0.000 1.145 166 Q CA 0.740 56.447 55.803 -0.160 0.000 0.943 166 Q CB -2.205 26.483 28.738 -0.082 0.000 1.338 166 Q HN 0.806 nan 8.270 nan 0.000 0.492 167 S N -1.158 114.456 115.700 -0.144 0.000 2.442 167 S HA -0.017 4.452 4.470 -0.001 0.000 0.236 167 S C 1.792 176.343 174.600 -0.082 0.000 1.007 167 S CA 0.773 58.908 58.200 -0.108 0.000 0.965 167 S CB 0.044 63.173 63.200 -0.118 0.000 0.773 167 S HN 0.599 nan 8.310 nan 0.000 0.504 168 A N 0.771 123.531 122.820 -0.099 0.000 2.208 168 A HA 0.463 4.782 4.320 -0.001 0.000 0.209 168 A C 0.858 178.533 177.584 0.153 0.000 1.161 168 A CA -0.060 52.001 52.037 0.040 0.000 0.782 168 A CB -0.334 18.632 19.000 -0.057 0.000 0.816 168 A HN 0.551 nan 8.150 nan 0.000 0.477 169 L N 0.431 121.694 121.223 0.066 0.000 2.379 169 L HA 0.536 4.876 4.340 -0.001 0.000 0.269 169 L C 0.005 176.921 176.870 0.077 0.000 1.084 169 L CA -0.950 53.960 54.840 0.117 0.000 0.802 169 L CB 1.581 43.700 42.059 0.101 0.000 1.175 169 L HN 0.158 nan 8.230 nan 0.000 0.448 170 V N -1.054 118.922 119.914 0.104 0.000 2.919 170 V HA 0.421 4.540 4.120 -0.001 0.000 0.316 170 V C 0.540 176.678 176.094 0.073 0.000 1.077 170 V CA -0.879 61.456 62.300 0.058 0.000 0.977 170 V CB 1.769 33.628 31.823 0.059 0.000 1.039 170 V HN 0.694 nan 8.190 nan 0.000 0.441 171 K N 1.485 121.918 120.400 0.055 0.000 2.155 171 K HA 0.068 4.387 4.320 -0.001 0.000 0.203 171 K C 0.195 176.846 176.600 0.084 0.000 1.052 171 K CA 1.701 58.027 56.287 0.064 0.000 0.948 171 K CB -0.111 32.417 32.500 0.048 0.000 0.728 171 K HN 1.001 nan 8.250 nan 0.000 0.448 172 N N -2.610 116.141 118.700 0.085 0.000 3.020 172 N HA 0.000 4.740 4.740 -0.001 0.000 0.248 172 N C 0.379 175.952 175.510 0.106 0.000 1.480 172 N CA -0.278 52.834 53.050 0.102 0.000 0.874 172 N CB 0.994 39.539 38.487 0.096 0.000 1.433 172 N HN -0.181 nan 8.380 nan 0.000 0.530 173 S N -0.853 114.917 115.700 0.117 0.000 2.359 173 S HA -0.232 4.238 4.470 -0.001 0.000 0.224 173 S C 0.933 175.604 174.600 0.118 0.000 1.035 173 S CA 1.609 59.884 58.200 0.125 0.000 1.018 173 S CB -0.716 62.563 63.200 0.133 0.000 0.876 173 S HN 0.581 nan 8.310 nan 0.000 0.448 174 D N 1.459 121.921 120.400 0.103 0.000 2.104 174 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 174 D C 2.016 178.361 176.300 0.074 0.000 0.994 174 D CA 1.561 55.615 54.000 0.089 0.000 0.830 174 D CB -0.523 40.323 40.800 0.077 0.000 0.959 174 D HN 0.728 nan 8.370 nan 0.000 0.452 175 E N 0.155 120.392 120.200 0.063 0.000 2.077 175 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 175 E C 2.139 178.758 176.600 0.032 0.000 0.989 175 E CA 1.201 57.622 56.400 0.035 0.000 0.800 175 E CB -0.224 29.491 29.700 0.024 0.000 0.746 175 E HN 0.257 nan 8.360 nan 0.000 0.452 176 G N 1.294 110.143 108.800 0.082 0.000 2.446 176 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 176 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 176 G C 1.582 176.584 174.900 0.169 0.000 1.168 176 G CA 1.034 46.222 45.100 0.148 0.000 0.771 176 G HN 0.252 nan 8.290 nan 0.000 0.551 177 I N 0.248 120.903 120.570 0.141 0.000 2.226 177 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 177 I C 2.980 179.156 176.117 0.097 0.000 1.100 177 I CA 0.991 62.370 61.300 0.131 0.000 1.374 177 I CB -0.189 37.879 38.000 0.113 0.000 1.057 177 I HN 0.101 nan 8.210 nan 0.000 0.413 178 Q N 0.381 120.220 119.800 0.064 0.000 2.124 178 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 178 Q C 2.255 178.270 176.000 0.025 0.000 0.977 178 Q CA 1.376 57.202 55.803 0.038 0.000 0.850 178 Q CB -0.479 28.272 28.738 0.022 0.000 0.901 178 Q HN 0.482 nan 8.270 nan 0.000 0.429 179 R N 0.112 120.610 120.500 -0.003 0.000 2.092 179 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 179 R C 2.144 178.494 176.300 0.083 0.000 1.119 179 R CA 0.900 56.956 56.100 -0.073 0.000 0.970 179 R CB 0.083 30.166 30.300 -0.363 0.000 0.864 179 R HN 0.054 nan 8.270 nan 0.000 0.440 180 V N 1.116 121.158 119.914 0.214 0.000 2.358 180 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 180 V C 2.249 178.419 176.094 0.127 0.000 1.047 180 V CA 1.519 63.987 62.300 0.280 0.000 1.035 180 V CB -0.302 31.688 31.823 0.278 0.000 0.658 180 V HN 0.338 nan 8.190 nan 0.000 0.452 181 L N -0.468 120.803 121.223 0.081 0.000 2.093 181 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 181 L C 2.464 179.348 176.870 0.023 0.000 1.085 181 L CA 1.776 56.637 54.840 0.036 0.000 0.755 181 L CB -0.678 41.400 42.059 0.031 0.000 0.904 181 L HN 0.359 nan 8.230 nan 0.000 0.435 182 T N -2.006 112.567 114.554 0.031 0.000 2.983 182 T HA 0.006 4.355 4.350 -0.001 0.000 0.250 182 T C 0.946 175.665 174.700 0.031 0.000 1.037 182 T CA 1.020 63.133 62.100 0.021 0.000 1.142 182 T CB 0.062 68.936 68.868 0.011 0.000 0.876 182 T HN 0.467 nan 8.240 nan 0.000 0.455 183 T N -0.267 114.321 114.554 0.056 0.000 2.841 183 T HA 0.479 4.829 4.350 -0.001 0.000 0.276 183 T C -0.985 173.797 174.700 0.138 0.000 1.003 183 T CA -0.808 61.342 62.100 0.082 0.000 0.995 183 T CB 1.465 70.381 68.868 0.079 0.000 1.260 183 T HN -0.154 nan 8.240 nan 0.000 0.581 184 D N 0.616 121.116 120.400 0.166 0.000 2.558 184 D HA 0.272 4.912 4.640 -0.001 0.000 0.221 184 D C -1.436 175.086 176.300 0.371 0.000 1.143 184 D CA -0.170 53.966 54.000 0.227 0.000 1.010 184 D CB -0.923 39.985 40.800 0.181 0.000 1.068 184 D HN 0.501 nan 8.370 nan 0.000 0.511 185 Y N 1.254 121.713 120.300 0.265 0.000 2.492 185 Y HA 0.614 5.164 4.550 -0.001 0.000 0.346 185 Y C -1.411 174.719 175.900 0.383 0.000 0.997 185 Y CA -1.125 57.136 58.100 0.267 0.000 1.025 185 Y CB 1.683 40.243 38.460 0.167 0.000 1.263 185 Y HN 0.207 nan 8.280 nan 0.000 0.454 186 A N 5.295 127.945 122.820 -0.282 0.000 2.342 186 A HA 0.679 4.999 4.320 -0.001 0.000 0.323 186 A C -2.263 175.040 177.584 -0.469 0.000 1.125 186 A CA -0.675 51.247 52.037 -0.192 0.000 0.785 186 A CB 1.230 19.982 19.000 -0.414 0.000 1.221 186 A HN 0.716 nan 8.150 nan 0.000 0.463 187 L N 3.048 124.212 121.223 -0.098 0.000 2.294 187 L HA 0.563 4.903 4.340 -0.001 0.000 0.283 187 L C -1.041 175.854 176.870 0.042 0.000 1.015 187 L CA -0.302 54.547 54.840 0.014 0.000 0.831 187 L CB 0.872 43.067 42.059 0.227 0.000 1.217 187 L HN 0.625 nan 8.230 nan 0.000 0.420 188 L N 6.623 127.867 121.223 0.035 0.000 2.361 188 L HA 0.490 4.829 4.340 -0.001 0.000 0.278 188 L C 0.079 177.021 176.870 0.121 0.000 1.113 188 L CA 0.747 55.635 54.840 0.080 0.000 0.849 188 L CB 0.609 42.731 42.059 0.106 0.000 1.155 188 L HN 0.758 nan 8.230 nan 0.000 0.452 189 M N 2.299 121.959 119.600 0.099 0.000 2.534 189 M HA 0.337 4.816 4.480 -0.001 0.000 0.280 189 M C -1.205 175.133 176.300 0.063 0.000 1.217 189 M CA -0.642 54.715 55.300 0.095 0.000 0.893 189 M CB 2.073 34.746 32.600 0.122 0.000 1.730 189 M HN 0.457 nan 8.290 nan 0.000 0.483 190 E N 1.462 121.694 120.200 0.053 0.000 2.529 190 E HA -0.003 4.346 4.350 -0.001 0.000 0.259 190 E C 0.919 177.559 176.600 0.066 0.000 0.966 190 E CA 0.549 56.962 56.400 0.022 0.000 0.937 190 E CB 0.596 30.323 29.700 0.045 0.000 0.923 190 E HN 0.764 nan 8.360 nan 0.000 0.468 191 S N 2.097 117.803 115.700 0.011 0.000 2.387 191 S HA -0.277 4.192 4.470 -0.001 0.000 0.230 191 S C 1.946 176.617 174.600 0.119 0.000 1.035 191 S CA 1.896 60.120 58.200 0.040 0.000 1.014 191 S CB -0.818 62.368 63.200 -0.023 0.000 0.836 191 S HN 0.730 nan 8.310 nan 0.000 0.466 192 T N -0.146 114.491 114.554 0.137 0.000 2.788 192 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 192 T C 1.989 177.027 174.700 0.563 0.000 1.044 192 T CA 1.546 63.823 62.100 0.295 0.000 1.139 192 T CB -0.891 68.163 68.868 0.310 0.000 0.867 192 T HN 0.405 nan 8.240 nan 0.000 0.454 193 S N 1.166 117.129 115.700 0.440 0.000 2.387 193 S HA 0.175 4.645 4.470 -0.001 0.000 0.226 193 S C 1.995 176.800 174.600 0.342 0.000 1.026 193 S CA 0.708 59.149 58.200 0.401 0.000 0.972 193 S CB -0.447 62.937 63.200 0.307 0.000 0.814 193 S HN 0.473 nan 8.310 nan 0.000 0.477 194 I N 1.495 122.220 120.570 0.259 0.000 2.163 194 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 194 I C 2.659 178.906 176.117 0.217 0.000 1.085 194 I CA 1.336 62.756 61.300 0.200 0.000 1.347 194 I CB -0.359 37.727 38.000 0.142 0.000 1.044 194 I HN 0.360 nan 8.210 nan 0.000 0.408 195 E N 0.391 120.754 120.200 0.271 0.000 2.058 195 E HA -0.311 4.039 4.350 -0.001 0.000 0.194 195 E C 2.250 179.057 176.600 0.345 0.000 0.997 195 E CA 1.735 58.312 56.400 0.295 0.000 0.801 195 E CB -0.228 29.672 29.700 0.333 0.000 0.746 195 E HN 0.469 nan 8.360 nan 0.000 0.450 196 Y N 0.767 121.242 120.300 0.293 0.000 2.128 196 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 196 Y C 2.067 177.967 175.900 0.000 0.000 1.154 196 Y CA 1.695 59.783 58.100 -0.020 0.000 1.149 196 Y CB -0.475 37.803 38.460 -0.304 0.000 0.976 196 Y HN -0.099 nan 8.280 nan 0.000 0.505 197 V N 0.118 120.057 119.914 0.043 0.000 2.261 197 V HA -0.355 3.765 4.120 -0.001 0.000 0.246 197 V C 2.575 178.635 176.094 -0.055 0.000 1.047 197 V CA 2.722 65.003 62.300 -0.033 0.000 1.015 197 V CB -1.541 30.341 31.823 0.097 0.000 0.642 197 V HN 0.693 nan 8.190 nan 0.000 0.446 198 T N -2.435 112.131 114.554 0.019 0.000 2.849 198 T HA -0.257 4.092 4.350 -0.001 0.000 0.270 198 T C 1.768 176.460 174.700 -0.013 0.000 1.066 198 T CA 1.234 63.344 62.100 0.017 0.000 1.130 198 T CB -0.313 68.587 68.868 0.054 0.000 0.864 198 T HN 0.391 nan 8.240 nan 0.000 0.481 199 Q N 0.889 120.665 119.800 -0.040 0.000 2.230 199 Q HA 0.105 4.444 4.340 -0.001 0.000 0.202 199 Q C 2.126 178.062 176.000 -0.108 0.000 0.963 199 Q CA 0.992 56.764 55.803 -0.053 0.000 0.866 199 Q CB -0.031 28.678 28.738 -0.048 0.000 0.931 199 Q HN 0.640 nan 8.270 nan 0.000 0.452 200 R N -0.213 120.183 120.500 -0.173 0.000 2.397 200 R HA 0.187 4.527 4.340 -0.001 0.000 0.241 200 R C -0.010 176.234 176.300 -0.093 0.000 0.914 200 R CA 0.004 56.005 56.100 -0.164 0.000 1.071 200 R CB 0.683 30.814 30.300 -0.282 0.000 1.116 200 R HN 0.038 nan 8.270 nan 0.000 0.524 201 N N 0.336 118.997 118.700 -0.064 0.000 2.690 201 N HA 0.088 4.827 4.740 -0.001 0.000 0.255 201 N C -0.167 175.332 175.510 -0.019 0.000 1.195 201 N CA -0.204 52.827 53.050 -0.033 0.000 0.790 201 N CB 1.562 40.038 38.487 -0.018 0.000 1.216 201 N HN 0.056 nan 8.380 nan 0.000 0.528 202 c N 0.459 119.048 118.600 -0.019 0.000 2.413 202 c HA -0.097 4.473 4.570 -0.001 0.000 0.292 202 c C 2.111 176.195 174.090 -0.009 0.000 1.435 202 c CA 0.383 56.705 56.329 -0.011 0.000 1.791 202 c CB -1.234 41.269 42.510 -0.011 0.000 1.784 202 c HN 0.692 nan 8.230 nan 0.000 0.548 203 N N 0.454 119.147 118.700 -0.012 0.000 2.336 203 N HA 0.084 4.823 4.740 -0.001 0.000 0.189 203 N C 0.157 175.654 175.510 -0.021 0.000 1.113 203 N CA 0.345 53.384 53.050 -0.018 0.000 0.858 203 N CB 0.064 38.537 38.487 -0.022 0.000 0.970 203 N HN 0.440 nan 8.380 nan 0.000 0.471 204 L N -0.246 120.975 121.223 -0.005 0.000 2.330 204 L HA 0.555 4.894 4.340 -0.001 0.000 0.271 204 L C 0.068 176.956 176.870 0.030 0.000 1.013 204 L CA -0.584 54.263 54.840 0.011 0.000 0.816 204 L CB 2.054 44.131 42.059 0.030 0.000 1.287 204 L HN -0.065 nan 8.230 nan 0.000 0.435 205 T N -0.050 114.536 114.554 0.053 0.000 2.792 205 T HA 0.218 4.567 4.350 -0.001 0.000 0.303 205 T C -1.513 173.239 174.700 0.087 0.000 1.310 205 T CA -0.517 61.620 62.100 0.063 0.000 1.007 205 T CB 2.023 70.922 68.868 0.052 0.000 1.335 205 T HN 0.633 nan 8.240 nan 0.000 0.504 206 Q N 2.107 121.952 119.800 0.074 0.000 2.243 206 Q HA 0.506 4.845 4.340 -0.001 0.000 0.252 206 Q C -0.898 175.139 176.000 0.062 0.000 0.909 206 Q CA -0.736 55.109 55.803 0.071 0.000 0.922 206 Q CB 0.568 29.341 28.738 0.057 0.000 1.215 206 Q HN 0.491 nan 8.270 nan 0.000 0.427 207 I N 4.017 124.620 120.570 0.055 0.000 2.339 207 I HA 0.440 4.610 4.170 -0.001 0.000 0.290 207 I C 0.920 177.043 176.117 0.009 0.000 0.994 207 I CA 0.617 61.937 61.300 0.034 0.000 1.191 207 I CB 0.107 38.115 38.000 0.012 0.000 1.343 207 I HN 0.951 nan 8.210 nan 0.000 0.458 208 G N 4.973 113.778 108.800 0.008 0.000 2.698 208 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.233 208 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.233 208 G C 0.093 174.994 174.900 0.001 0.000 1.352 208 G CA -0.266 44.835 45.100 0.002 0.000 0.879 208 G HN 0.991 nan 8.290 nan 0.000 0.567 209 G N -1.585 107.212 108.800 -0.005 0.000 2.890 209 G HA2 0.692 4.652 3.960 -0.001 0.000 0.189 209 G HA3 0.692 4.652 3.960 -0.001 0.000 0.189 209 G C 0.107 174.989 174.900 -0.030 0.000 1.342 209 G CA -0.684 44.407 45.100 -0.015 0.000 1.026 209 G HN 1.030 nan 8.290 nan 0.000 0.579 210 L N 1.160 122.353 121.223 -0.050 0.000 2.305 210 L HA 0.313 4.652 4.340 -0.001 0.000 0.281 210 L C 1.361 178.175 176.870 -0.092 0.000 1.085 210 L CA -0.325 54.462 54.840 -0.089 0.000 0.813 210 L CB 1.547 43.540 42.059 -0.111 0.000 1.157 210 L HN 0.652 nan 8.230 nan 0.000 0.436 211 I N -1.618 118.865 120.570 -0.144 0.000 3.578 211 I HA 0.144 4.313 4.170 -0.001 0.000 0.295 211 I C -0.067 175.924 176.117 -0.210 0.000 1.280 211 I CA 0.132 61.358 61.300 -0.124 0.000 1.347 211 I CB -0.078 37.809 38.000 -0.188 0.000 1.051 211 I HN 0.678 nan 8.210 nan 0.000 0.460 212 D N 0.050 120.276 120.400 -0.290 0.000 2.692 212 D HA 0.367 5.006 4.640 -0.001 0.000 0.303 212 D C -1.076 175.077 176.300 -0.244 0.000 1.278 212 D CA -0.612 53.209 54.000 -0.297 0.000 0.852 212 D CB 1.496 41.966 40.800 -0.550 0.000 1.375 212 D HN -0.084 nan 8.370 nan 0.000 0.453 213 S N -1.025 114.549 115.700 -0.211 0.000 2.594 213 S HA 0.698 5.167 4.470 -0.001 0.000 0.296 213 S C -1.164 173.315 174.600 -0.202 0.000 1.124 213 S CA -0.662 57.425 58.200 -0.189 0.000 1.011 213 S CB 0.332 63.450 63.200 -0.137 0.000 1.016 213 S HN 0.726 nan 8.310 nan 0.000 0.485 214 K N 2.092 122.349 120.400 -0.238 0.000 2.617 214 K HA 0.774 5.094 4.320 -0.001 0.000 0.293 214 K C -0.554 175.852 176.600 -0.324 0.000 1.034 214 K CA -1.192 54.942 56.287 -0.255 0.000 0.884 214 K CB 0.850 33.194 32.500 -0.260 0.000 1.541 214 K HN 0.674 nan 8.250 nan 0.000 0.409 215 G N -0.144 108.447 108.800 -0.348 0.000 2.694 215 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 215 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 215 G C -1.974 172.672 174.900 -0.424 0.000 1.386 215 G CA -0.635 44.205 45.100 -0.432 0.000 0.872 215 G HN 0.302 nan 8.290 nan 0.000 0.475 216 Y N -0.133 119.854 120.300 -0.521 0.000 2.320 216 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 216 Y C 0.881 176.319 175.900 -0.771 0.000 1.055 216 Y CA -0.987 56.724 58.100 -0.648 0.000 1.143 216 Y CB 1.839 39.800 38.460 -0.833 0.000 1.193 216 Y HN 0.692 nan 8.280 nan 0.000 0.477 217 G N 1.250 109.961 108.800 -0.148 0.000 2.533 217 G HA2 0.531 4.490 3.960 -0.001 0.000 0.304 217 G HA3 0.531 4.490 3.960 -0.001 0.000 0.304 217 G C -1.612 173.579 174.900 0.486 0.000 1.263 217 G CA -0.849 44.339 45.100 0.146 0.000 0.964 217 G HN 0.396 nan 8.290 nan 0.000 0.479 218 V N 0.889 121.092 119.914 0.481 0.000 2.470 218 V HA 0.487 4.607 4.120 -0.001 0.000 0.276 218 V C 1.227 177.422 176.094 0.167 0.000 1.040 218 V CA 0.203 62.690 62.300 0.312 0.000 1.008 218 V CB 0.869 32.807 31.823 0.192 0.000 0.990 218 V HN 0.888 nan 8.190 nan 0.000 0.477 219 G N 3.728 112.534 108.800 0.011 0.000 2.420 219 G HA2 0.637 4.597 3.960 -0.001 0.000 0.284 219 G HA3 0.637 4.597 3.960 -0.001 0.000 0.284 219 G C -0.105 174.648 174.900 -0.245 0.000 1.177 219 G CA 0.102 45.025 45.100 -0.294 0.000 0.841 219 G HN 0.869 nan 8.290 nan 0.000 0.527 220 T N -0.433 113.943 114.554 -0.297 0.000 2.868 220 T HA 0.658 5.007 4.350 -0.001 0.000 0.306 220 T C -3.228 171.314 174.700 -0.264 0.000 1.224 220 T CA -1.710 60.257 62.100 -0.223 0.000 1.012 220 T CB 2.389 71.185 68.868 -0.120 0.000 1.221 220 T HN 0.247 nan 8.240 nan 0.000 0.499 221 P HA 0.285 nan 4.420 nan 0.000 0.269 221 P C -0.013 177.172 177.300 -0.192 0.000 1.215 221 P CA -0.497 62.413 63.100 -0.316 0.000 0.780 221 P CB 0.248 31.658 31.700 -0.482 0.000 0.898 222 I N 1.692 122.155 120.570 -0.177 0.000 2.752 222 I HA -0.002 4.168 4.170 -0.001 0.000 0.289 222 I C 1.609 177.704 176.117 -0.036 0.000 1.197 222 I CA 1.301 62.540 61.300 -0.102 0.000 1.432 222 I CB -0.632 37.315 38.000 -0.090 0.000 1.359 222 I HN 0.733 nan 8.210 nan 0.000 0.571 223 G N 3.894 112.679 108.800 -0.025 0.000 2.157 223 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 223 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 223 G C 0.412 175.318 174.900 0.010 0.000 0.979 223 G CA 0.279 45.378 45.100 -0.001 0.000 0.650 223 G HN 0.718 nan 8.290 nan 0.000 0.529 224 S N 1.200 116.903 115.700 0.005 0.000 2.549 224 S HA 0.461 4.931 4.470 -0.001 0.000 0.283 224 S C 0.196 174.806 174.600 0.017 0.000 1.320 224 S CA -0.167 58.053 58.200 0.034 0.000 1.058 224 S CB 1.185 64.404 63.200 0.033 0.000 0.882 224 S HN 0.248 nan 8.310 nan 0.000 0.498 225 P HA 0.010 nan 4.420 nan 0.000 0.236 225 P C 0.372 177.566 177.300 -0.177 0.000 1.177 225 P CA 0.781 63.808 63.100 -0.121 0.000 0.773 225 P CB -0.031 31.547 31.700 -0.203 0.000 0.878 226 Y N 0.176 120.447 120.300 -0.048 0.000 2.490 226 Y HA 0.116 4.665 4.550 -0.001 0.000 0.285 226 Y C 2.988 178.866 175.900 -0.036 0.000 1.117 226 Y CA 0.350 58.415 58.100 -0.058 0.000 1.262 226 Y CB -0.449 37.934 38.460 -0.129 0.000 1.043 226 Y HN -0.184 nan 8.280 nan 0.000 0.553 227 R N 0.850 121.410 120.500 0.100 0.000 2.097 227 R HA -0.216 4.123 4.340 -0.001 0.000 0.236 227 R C 1.426 177.767 176.300 0.069 0.000 1.135 227 R CA 2.436 58.576 56.100 0.067 0.000 0.934 227 R CB -0.341 29.978 30.300 0.032 0.000 0.846 227 R HN 0.222 nan 8.270 nan 0.000 0.431 228 D N 0.127 120.554 120.400 0.044 0.000 2.178 228 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 228 D C 1.812 178.143 176.300 0.052 0.000 0.980 228 D CA 1.259 55.284 54.000 0.041 0.000 0.842 228 D CB -0.031 40.781 40.800 0.020 0.000 0.948 228 D HN 0.376 nan 8.370 nan 0.000 0.472 229 K N 0.250 120.683 120.400 0.054 0.000 2.057 229 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 229 K C 2.123 178.792 176.600 0.115 0.000 1.050 229 K CA 0.506 56.838 56.287 0.075 0.000 0.935 229 K CB 0.187 32.729 32.500 0.069 0.000 0.715 229 K HN 0.100 nan 8.250 nan 0.000 0.439 230 I N 1.422 122.073 120.570 0.135 0.000 2.179 230 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 230 I C 2.201 178.391 176.117 0.122 0.000 1.088 230 I CA 1.562 62.946 61.300 0.139 0.000 1.357 230 I CB -1.346 36.730 38.000 0.126 0.000 1.051 230 I HN 0.197 nan 8.210 nan 0.000 0.409 231 T N 1.682 116.301 114.554 0.110 0.000 2.607 231 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 231 T C 2.068 176.820 174.700 0.088 0.000 1.049 231 T CA 1.650 63.812 62.100 0.102 0.000 1.162 231 T CB -0.365 68.552 68.868 0.083 0.000 0.863 231 T HN 0.206 nan 8.240 nan 0.000 0.424 232 I N 1.144 121.759 120.570 0.074 0.000 2.208 232 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 232 I C 2.789 178.947 176.117 0.068 0.000 1.097 232 I CA 1.236 62.573 61.300 0.063 0.000 1.363 232 I CB -0.412 37.619 38.000 0.052 0.000 1.051 232 I HN 0.213 nan 8.210 nan 0.000 0.413 233 A N 0.725 123.593 122.820 0.081 0.000 1.898 233 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 233 A C 2.304 179.933 177.584 0.076 0.000 1.181 233 A CA 1.410 53.493 52.037 0.077 0.000 0.620 233 A CB -0.764 18.291 19.000 0.091 0.000 0.819 233 A HN 0.378 nan 8.150 nan 0.000 0.442 234 I N -0.279 120.349 120.570 0.096 0.000 2.179 234 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 234 I C 2.370 178.549 176.117 0.103 0.000 1.088 234 I CA 1.187 62.556 61.300 0.116 0.000 1.357 234 I CB -0.342 37.760 38.000 0.171 0.000 1.051 234 I HN 0.302 nan 8.210 nan 0.000 0.409 235 L N 0.066 121.341 121.223 0.087 0.000 2.042 235 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 235 L C 2.687 179.593 176.870 0.059 0.000 1.076 235 L CA 1.499 56.380 54.840 0.068 0.000 0.749 235 L CB -0.627 41.465 42.059 0.055 0.000 0.893 235 L HN 0.386 nan 8.230 nan 0.000 0.432 236 Q N 0.331 120.164 119.800 0.056 0.000 2.079 236 Q HA -0.198 4.142 4.340 -0.001 0.000 0.200 236 Q C 2.393 178.423 176.000 0.050 0.000 0.974 236 Q CA 1.347 57.179 55.803 0.047 0.000 0.840 236 Q CB 0.004 28.768 28.738 0.043 0.000 0.898 236 Q HN 0.516 nan 8.270 nan 0.000 0.430 237 L N 0.639 121.897 121.223 0.059 0.000 2.046 237 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 237 L C 2.744 179.661 176.870 0.078 0.000 1.077 237 L CA 1.574 56.450 54.840 0.062 0.000 0.747 237 L CB -0.464 41.631 42.059 0.059 0.000 0.896 237 L HN 0.370 nan 8.230 nan 0.000 0.432 238 Q N 0.401 120.253 119.800 0.087 0.000 2.119 238 Q HA -0.219 4.121 4.340 -0.001 0.000 0.201 238 Q C 1.761 177.798 176.000 0.062 0.000 0.972 238 Q CA 1.714 57.570 55.803 0.089 0.000 0.847 238 Q CB -0.415 28.376 28.738 0.089 0.000 0.903 238 Q HN 0.425 nan 8.270 nan 0.000 0.433 239 E N 0.372 120.601 120.200 0.049 0.000 2.204 239 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 239 E C 1.494 178.116 176.600 0.035 0.000 0.989 239 E CA 1.117 57.538 56.400 0.035 0.000 0.824 239 E CB 0.065 29.783 29.700 0.030 0.000 0.756 239 E HN 0.611 nan 8.360 nan 0.000 0.477 240 E N -0.819 119.407 120.200 0.044 0.000 2.478 240 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 240 E C 1.037 177.671 176.600 0.056 0.000 1.045 240 E CA 0.319 56.745 56.400 0.043 0.000 0.868 240 E CB 0.547 30.272 29.700 0.041 0.000 0.885 240 E HN 0.342 nan 8.360 nan 0.000 0.505 241 G N 1.844 110.687 108.800 0.071 0.000 2.159 241 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.256 241 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.256 241 G C 0.906 175.886 174.900 0.132 0.000 0.977 241 G CA 0.686 45.849 45.100 0.104 0.000 0.652 241 G HN 0.230 nan 8.290 nan 0.000 0.531 242 K N -0.312 120.150 120.400 0.103 0.000 2.103 242 K HA 0.229 4.549 4.320 -0.001 0.000 0.204 242 K C 2.523 179.199 176.600 0.127 0.000 1.052 242 K CA 1.200 57.545 56.287 0.096 0.000 0.945 242 K CB -0.177 32.360 32.500 0.062 0.000 0.722 242 K HN 0.473 nan 8.250 nan 0.000 0.443 243 L N -0.201 121.116 121.223 0.157 0.000 2.093 243 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 243 L C 2.515 179.545 176.870 0.267 0.000 1.085 243 L CA 1.249 56.225 54.840 0.226 0.000 0.755 243 L CB -0.542 41.665 42.059 0.246 0.000 0.904 243 L HN 0.284 nan 8.230 nan 0.000 0.435 244 H N 0.158 119.301 119.070 0.122 0.000 2.357 244 H HA -0.125 4.431 4.556 -0.001 0.000 0.301 244 H C 2.295 177.688 175.328 0.109 0.000 1.082 244 H CA 1.658 57.758 56.048 0.087 0.000 1.342 244 H CB 0.047 29.838 29.762 0.048 0.000 1.389 244 H HN 0.115 nan 8.280 nan 0.000 0.511 245 M N -0.718 118.910 119.600 0.046 0.000 2.117 245 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 245 M C 2.312 178.652 176.300 0.066 0.000 1.065 245 M CA 1.725 57.023 55.300 -0.004 0.000 1.114 245 M CB -0.137 32.495 32.600 0.053 0.000 1.361 245 M HN 0.367 nan 8.290 nan 0.000 0.408 246 M N -0.479 119.229 119.600 0.180 0.000 2.117 246 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 246 M C 2.232 178.886 176.300 0.591 0.000 1.065 246 M CA 1.613 57.125 55.300 0.354 0.000 1.114 246 M CB -0.478 32.288 32.600 0.277 0.000 1.361 246 M HN 0.184 nan 8.290 nan 0.000 0.408 247 K N 0.505 121.165 120.400 0.433 0.000 2.026 247 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 247 K C 1.895 178.661 176.600 0.276 0.000 1.048 247 K CA 1.779 58.209 56.287 0.239 0.000 0.929 247 K CB -0.041 32.326 32.500 -0.221 0.000 0.713 247 K HN 0.050 nan 8.250 nan 0.000 0.439 248 E N 1.484 121.702 120.200 0.031 0.000 2.118 248 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 248 E C 1.796 178.456 176.600 0.100 0.000 0.992 248 E CA 1.665 58.070 56.400 0.009 0.000 0.804 248 E CB -0.065 29.529 29.700 -0.177 0.000 0.741 248 E HN 0.285 nan 8.360 nan 0.000 0.458 249 K N -0.945 119.504 120.400 0.081 0.000 2.057 249 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 249 K C 1.534 178.042 176.600 -0.153 0.000 1.050 249 K CA 1.597 57.825 56.287 -0.098 0.000 0.935 249 K CB -0.326 32.036 32.500 -0.230 0.000 0.715 249 K HN 0.240 nan 8.250 nan 0.000 0.439 250 W N -1.020 120.448 121.300 0.280 0.000 3.077 250 W HA 0.110 4.770 4.660 -0.001 0.000 0.266 250 W C 1.780 178.385 176.519 0.145 0.000 1.300 250 W CA -0.682 56.777 57.345 0.190 0.000 1.586 250 W CB 0.076 29.624 29.460 0.146 0.000 1.103 250 W HN 0.168 nan 8.180 nan 0.000 0.652 251 W N 0.344 121.792 121.300 0.246 0.000 2.630 251 W HA 0.119 4.778 4.660 -0.000 0.000 0.275 251 W C 0.963 177.556 176.519 0.123 0.000 1.192 251 W CA -0.060 57.423 57.345 0.230 0.000 1.410 251 W CB -0.382 29.166 29.460 0.146 0.000 1.075 251 W HN -0.445 nan 8.180 nan 0.000 0.581 252 R N 1.941 122.601 120.500 0.267 0.000 2.486 252 R HA -0.014 4.326 4.340 -0.001 0.000 0.304 252 R C 0.530 176.864 176.300 0.056 0.000 0.913 252 R CA 0.916 57.092 56.100 0.126 0.000 1.124 252 R CB -0.059 30.283 30.300 0.070 0.000 0.891 252 R HN 0.059 nan 8.270 nan 0.000 0.410 253 G N 2.225 111.037 108.800 0.021 0.000 2.783 253 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.182 253 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.182 253 G C 0.056 174.944 174.900 -0.020 0.000 1.516 253 G CA -0.167 44.914 45.100 -0.033 0.000 1.079 253 G HN 0.648 nan 8.290 nan 0.000 0.573 254 N N -0.744 117.940 118.700 -0.026 0.000 2.171 254 N HA 0.374 5.114 4.740 -0.001 0.000 0.212 254 N C 0.232 175.736 175.510 -0.011 0.000 1.184 254 N CA 0.863 53.902 53.050 -0.018 0.000 0.888 254 N CB 1.207 39.681 38.487 -0.021 0.000 1.038 254 N HN 1.028 nan 8.380 nan 0.000 0.517 255 G N -0.248 108.547 108.800 -0.009 0.000 2.770 255 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.686 255 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.686 255 G C -0.847 174.049 174.900 -0.007 0.000 1.180 255 G CA -0.730 44.368 45.100 -0.004 0.000 0.767 255 G HN 0.199 nan 8.290 nan 0.000 0.646 256 c N 0.000 118.599 118.600 -0.002 0.000 2.653 256 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 256 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 256 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 256 c HN 0.000 nan 8.230 nan 0.000 0.568