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 2e6l_1_A DATA FIRST_RESID 37 DATA SEQUENCE NLPFLEFPGS IVYSYEASDC SFLSEDISMR LSDGDVVGFD MEWPPXXXPG DATA SEQUENCE KRSRVAVIQL CVSESKCYLF HISSMSVFPQ GLKMLLENKS IKKAGVGIEG DATA SEQUENCE DQWKLLRDFD VKLESFVELT DVANEKLKCA ETWSLNGLVK HVLGKQLLKD DATA SEQUENCE KSIRCSNWSN FPLTEDQKLY AATDAYAGLI IYQKLGNLG 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.491 175.510 -0.031 0.000 1.280 37 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 37 N CB 0.000 38.501 38.487 0.024 0.000 1.341 38 L N 2.420 123.590 121.223 -0.089 0.000 2.325 38 L HA 0.558 4.900 4.340 0.003 0.000 0.279 38 L C -1.884 174.882 176.870 -0.174 0.000 1.054 38 L CA -1.613 53.154 54.840 -0.123 0.000 0.804 38 L CB 0.936 42.902 42.059 -0.154 0.000 1.200 38 L HN 0.173 nan 8.230 nan 0.000 0.436 39 P HA 0.057 nan 4.420 nan 0.000 0.269 39 P C -1.008 176.233 177.300 -0.098 0.000 1.215 39 P CA 0.008 63.096 63.100 -0.020 0.000 0.780 39 P CB 0.353 32.063 31.700 0.016 0.000 0.898 40 F N 1.596 121.566 119.950 0.033 0.000 2.411 40 F HA 0.269 4.798 4.527 0.003 0.000 0.350 40 F C 0.630 176.462 175.800 0.054 0.000 1.114 40 F CA -0.497 57.529 58.000 0.042 0.000 1.135 40 F CB 0.606 39.631 39.000 0.040 0.000 1.120 40 F HN 0.132 nan 8.300 nan 0.000 0.495 41 L N 4.730 126.074 121.223 0.203 0.000 2.367 41 L HA 0.317 4.659 4.340 0.003 0.000 0.275 41 L C -0.580 176.435 176.870 0.242 0.000 1.129 41 L CA 0.359 55.319 54.840 0.200 0.000 0.839 41 L CB 0.306 42.454 42.059 0.149 0.000 1.133 41 L HN 0.605 nan 8.230 nan 0.000 0.453 42 E N 4.171 124.507 120.200 0.227 0.000 2.308 42 E HA 0.181 4.533 4.350 0.003 0.000 0.275 42 E C -1.543 175.057 176.600 0.001 0.000 0.890 42 E CA -0.829 55.656 56.400 0.141 0.000 0.754 42 E CB 1.923 31.667 29.700 0.073 0.000 1.207 42 E HN 0.457 nan 8.360 nan 0.000 0.426 43 F N 5.944 125.730 119.950 -0.274 0.000 2.571 43 F HA 0.134 4.663 4.527 0.003 0.000 0.384 43 F C -1.529 174.007 175.800 -0.440 0.000 1.058 43 F CA -1.461 56.094 58.000 -0.742 0.000 1.200 43 F CB 0.826 39.539 39.000 -0.478 0.000 1.077 43 F HN 0.322 nan 8.300 nan 0.000 0.558 44 P HA 0.201 nan 4.420 nan 0.000 0.257 44 P C 0.487 177.252 177.300 -0.891 0.000 1.241 44 P CA 0.354 63.017 63.100 -0.728 0.000 0.816 44 P CB 0.454 31.897 31.700 -0.428 0.000 1.150 45 G N 0.393 108.157 108.800 -1.726 0.000 2.574 45 G HA2 0.329 4.291 3.960 0.003 0.000 0.248 45 G HA3 0.329 4.291 3.960 0.003 0.000 0.248 45 G C -0.629 173.968 174.900 -0.506 0.000 1.422 45 G CA -0.274 44.219 45.100 -1.013 0.000 1.051 45 G HN 0.009 nan 8.290 nan 0.000 0.560 46 S N -0.437 115.220 115.700 -0.071 0.000 2.545 46 S HA 0.392 4.864 4.470 0.003 0.000 0.275 46 S C -0.056 174.686 174.600 0.238 0.000 1.299 46 S CA -0.164 58.072 58.200 0.061 0.000 1.048 46 S CB 0.856 64.056 63.200 0.000 0.000 0.938 46 S HN 0.322 nan 8.310 nan 0.000 0.496 47 I N 3.032 123.694 120.570 0.153 0.000 2.321 47 I HA 0.273 4.445 4.170 0.003 0.000 0.291 47 I C -0.651 175.454 176.117 -0.020 0.000 0.998 47 I CA -0.675 60.659 61.300 0.056 0.000 1.227 47 I CB 1.321 39.356 38.000 0.058 0.000 1.368 47 I HN 0.240 nan 8.210 nan 0.000 0.466 48 V N 7.419 127.250 119.914 -0.139 0.000 2.333 48 V HA 0.154 4.276 4.120 0.003 0.000 0.274 48 V C -0.592 175.552 176.094 0.084 0.000 1.028 48 V CA -0.583 61.666 62.300 -0.086 0.000 0.851 48 V CB 0.834 32.459 31.823 -0.331 0.000 1.000 48 V HN 0.427 nan 8.190 nan 0.000 0.456 49 Y N 4.397 124.727 120.300 0.051 0.000 2.341 49 Y HA 0.607 5.159 4.550 0.003 0.000 0.340 49 Y C 0.266 176.315 175.900 0.248 0.000 0.997 49 Y CA -0.466 57.722 58.100 0.145 0.000 1.149 49 Y CB 1.632 40.193 38.460 0.167 0.000 1.171 49 Y HN 0.564 nan 8.280 nan 0.000 0.494 50 S N 6.398 122.121 115.700 0.038 0.000 2.647 50 S HA 0.376 4.848 4.470 0.003 0.000 0.300 50 S C -0.769 173.788 174.600 -0.071 0.000 1.129 50 S CA -0.533 57.660 58.200 -0.012 0.000 1.029 50 S CB 0.052 63.420 63.200 0.280 0.000 1.007 50 S HN 0.690 nan 8.310 nan 0.000 0.484 51 Y N 1.597 121.778 120.300 -0.198 0.000 2.641 51 Y HA 0.596 5.147 4.550 0.003 0.000 0.248 51 Y C -0.112 175.687 175.900 -0.168 0.000 1.170 51 Y CA -0.693 57.309 58.100 -0.163 0.000 1.201 51 Y CB 0.054 38.413 38.460 -0.169 0.000 1.232 51 Y HN 0.452 nan 8.280 nan 0.000 0.537 52 E N 0.717 120.696 120.200 -0.369 0.000 2.210 52 E HA 0.570 4.922 4.350 0.003 0.000 0.266 52 E C 0.272 176.742 176.600 -0.217 0.000 0.883 52 E CA -0.317 55.914 56.400 -0.281 0.000 0.761 52 E CB 2.197 31.688 29.700 -0.348 0.000 1.156 52 E HN 0.274 nan 8.360 nan 0.000 0.412 53 A N 2.547 125.256 122.820 -0.186 0.000 1.892 53 A HA -0.260 4.062 4.320 0.003 0.000 0.218 53 A C 2.173 179.659 177.584 -0.163 0.000 1.188 53 A CA 2.572 54.492 52.037 -0.194 0.000 0.631 53 A CB -0.754 18.152 19.000 -0.156 0.000 0.822 53 A HN 0.658 nan 8.150 nan 0.000 0.447 54 S N 0.003 115.629 115.700 -0.123 0.000 2.356 54 S HA -0.227 4.245 4.470 0.003 0.000 0.223 54 S C 1.722 176.289 174.600 -0.055 0.000 1.032 54 S CA 1.682 59.833 58.200 -0.082 0.000 1.005 54 S CB -0.701 62.452 63.200 -0.079 0.000 0.867 54 S HN 0.585 nan 8.310 nan 0.000 0.449 55 D N 0.924 121.270 120.400 -0.090 0.000 2.123 55 D HA -0.146 4.496 4.640 0.003 0.000 0.196 55 D C 2.184 178.490 176.300 0.010 0.000 0.992 55 D CA 1.491 55.471 54.000 -0.034 0.000 0.833 55 D CB -0.811 39.922 40.800 -0.112 0.000 0.954 55 D HN 0.496 nan 8.370 nan 0.000 0.455 56 C N -0.357 118.867 119.300 -0.126 0.000 2.429 56 C HA -0.064 4.398 4.460 0.003 0.000 0.277 56 C C 2.860 177.644 174.990 -0.344 0.000 1.262 56 C CA 1.476 60.302 59.018 -0.319 0.000 1.733 56 C CB -1.392 26.037 27.740 -0.518 0.000 2.010 56 C HN 0.316 nan 8.230 nan 0.000 0.483 57 S N -0.055 115.521 115.700 -0.208 0.000 2.382 57 S HA -0.120 4.352 4.470 0.003 0.000 0.228 57 S C 1.452 176.017 174.600 -0.059 0.000 1.027 57 S CA 1.610 59.723 58.200 -0.145 0.000 0.991 57 S CB -0.605 62.548 63.200 -0.079 0.000 0.823 57 S HN 0.746 nan 8.310 nan 0.000 0.469 58 F N 2.277 122.162 119.950 -0.108 0.000 2.146 58 F HA -0.011 4.518 4.527 0.003 0.000 0.298 58 F C 1.757 177.539 175.800 -0.029 0.000 1.096 58 F CA 1.172 59.139 58.000 -0.055 0.000 1.275 58 F CB -0.346 38.633 39.000 -0.036 0.000 1.008 58 F HN 0.087 nan 8.300 nan 0.000 0.480 59 L N -0.825 120.408 121.223 0.017 0.000 2.056 59 L HA -0.206 4.136 4.340 0.003 0.000 0.207 59 L C 2.519 179.301 176.870 -0.147 0.000 1.078 59 L CA 1.349 56.197 54.840 0.013 0.000 0.749 59 L CB -0.954 41.294 42.059 0.315 0.000 0.901 59 L HN 0.052 nan 8.230 nan 0.000 0.433 60 S N -0.318 115.272 115.700 -0.183 0.000 2.368 60 S HA -0.193 4.279 4.470 0.003 0.000 0.225 60 S C 1.833 176.327 174.600 -0.176 0.000 1.030 60 S CA 1.288 59.373 58.200 -0.192 0.000 0.999 60 S CB -0.206 62.848 63.200 -0.244 0.000 0.844 60 S HN 0.442 nan 8.310 nan 0.000 0.459 61 E N 0.880 120.962 120.200 -0.198 0.000 2.110 61 E HA -0.177 4.175 4.350 0.003 0.000 0.193 61 E C 1.842 178.312 176.600 -0.215 0.000 0.988 61 E CA 0.967 57.256 56.400 -0.184 0.000 0.804 61 E CB -0.146 29.442 29.700 -0.188 0.000 0.745 61 E HN 0.491 nan 8.360 nan 0.000 0.458 62 D N 0.989 121.206 120.400 -0.305 0.000 2.144 62 D HA -0.161 4.481 4.640 0.003 0.000 0.199 62 D C 1.976 178.192 176.300 -0.140 0.000 0.984 62 D CA 0.864 54.709 54.000 -0.258 0.000 0.834 62 D CB 0.061 40.684 40.800 -0.295 0.000 0.955 62 D HN 0.186 nan 8.370 nan 0.000 0.465 63 I N 0.561 121.038 120.570 -0.154 0.000 2.252 63 I HA -0.220 3.951 4.170 0.003 0.000 0.245 63 I C 2.641 178.711 176.117 -0.078 0.000 1.102 63 I CA 0.593 61.820 61.300 -0.121 0.000 1.385 63 I CB -0.193 37.689 38.000 -0.197 0.000 1.064 63 I HN -0.062 nan 8.210 nan 0.000 0.414 64 S N 0.486 116.135 115.700 -0.085 0.000 2.382 64 S HA -0.134 4.337 4.470 0.003 0.000 0.228 64 S C 1.999 176.569 174.600 -0.050 0.000 1.027 64 S CA 1.244 59.409 58.200 -0.059 0.000 0.991 64 S CB -0.141 63.023 63.200 -0.060 0.000 0.823 64 S HN 0.328 nan 8.310 nan 0.000 0.469 65 M N 0.862 120.424 119.600 -0.063 0.000 2.229 65 M HA 0.042 4.524 4.480 0.003 0.000 0.264 65 M C 1.781 178.064 176.300 -0.029 0.000 1.063 65 M CA 1.253 56.524 55.300 -0.049 0.000 1.114 65 M CB -0.857 31.704 32.600 -0.065 0.000 1.387 65 M HN 0.240 nan 8.290 nan 0.000 0.420 66 R N -0.354 120.130 120.500 -0.026 0.000 2.297 66 R HA 0.279 4.621 4.340 0.003 0.000 0.197 66 R C 0.394 176.694 176.300 0.001 0.000 0.943 66 R CA 0.187 56.285 56.100 -0.004 0.000 1.038 66 R CB 0.252 30.558 30.300 0.011 0.000 0.957 66 R HN 0.278 nan 8.270 nan 0.000 0.484 67 L N -0.279 120.939 121.223 -0.008 0.000 2.303 67 L HA 0.455 4.797 4.340 0.003 0.000 0.266 67 L C 0.185 177.050 176.870 -0.008 0.000 1.011 67 L CA -0.836 54.001 54.840 -0.005 0.000 0.818 67 L CB 1.953 44.006 42.059 -0.009 0.000 1.326 67 L HN -0.021 nan 8.230 nan 0.000 0.435 68 S N -1.919 113.778 115.700 -0.005 0.000 2.732 68 S HA 0.353 4.825 4.470 0.003 0.000 0.293 68 S C -1.091 173.506 174.600 -0.006 0.000 1.159 68 S CA -0.953 57.244 58.200 -0.005 0.000 0.847 68 S CB 1.628 64.828 63.200 -0.001 0.000 1.169 68 S HN 0.605 nan 8.310 nan 0.000 0.501 69 D N -0.125 120.272 120.400 -0.006 0.000 2.531 69 D HA 0.416 5.058 4.640 0.003 0.000 0.239 69 D C 1.469 177.769 176.300 0.000 0.000 1.144 69 D CA 2.276 56.273 54.000 -0.006 0.000 0.869 69 D CB -0.197 40.600 40.800 -0.006 0.000 1.160 69 D HN 1.228 nan 8.370 nan 0.000 0.484 70 G N 3.264 112.064 108.800 -0.000 0.000 2.232 70 G HA2 -0.227 3.735 3.960 0.003 0.000 0.226 70 G HA3 -0.227 3.735 3.960 0.003 0.000 0.226 70 G C 0.179 175.086 174.900 0.013 0.000 0.996 70 G CA 0.014 45.123 45.100 0.015 0.000 0.626 70 G HN 0.613 nan 8.290 nan 0.000 0.509 71 D N 0.110 120.506 120.400 -0.006 0.000 2.357 71 D HA 0.533 5.175 4.640 0.003 0.000 0.242 71 D C 0.159 176.413 176.300 -0.076 0.000 1.153 71 D CA 0.483 54.470 54.000 -0.021 0.000 0.918 71 D CB 2.145 42.937 40.800 -0.013 0.000 1.181 71 D HN 0.476 nan 8.370 nan 0.000 0.435 72 V N 0.923 120.758 119.914 -0.132 0.000 3.007 72 V HA 0.618 4.740 4.120 0.003 0.000 0.311 72 V C -1.042 174.952 176.094 -0.166 0.000 1.120 72 V CA -0.575 61.573 62.300 -0.253 0.000 0.980 72 V CB 2.193 33.601 31.823 -0.691 0.000 1.033 72 V HN 0.374 nan 8.190 nan 0.000 0.429 73 V N 2.298 122.138 119.914 -0.124 0.000 2.876 73 V HA 0.969 5.091 4.120 0.003 0.000 0.312 73 V C 0.334 176.425 176.094 -0.005 0.000 1.085 73 V CA -0.167 62.116 62.300 -0.029 0.000 0.945 73 V CB 1.453 33.296 31.823 0.033 0.000 1.017 73 V HN 1.252 nan 8.190 nan 0.000 0.428 74 G N 1.997 110.812 108.800 0.025 0.000 2.406 74 G HA2 0.510 4.472 3.960 0.003 0.000 0.251 74 G HA3 0.510 4.472 3.960 0.003 0.000 0.251 74 G C -1.235 173.736 174.900 0.118 0.000 1.271 74 G CA -0.042 45.086 45.100 0.047 0.000 0.859 74 G HN 1.051 nan 8.290 nan 0.000 0.540 75 F N 1.601 121.536 119.950 -0.025 0.000 2.565 75 F HA 0.654 5.183 4.527 0.003 0.000 0.313 75 F C -0.884 174.912 175.800 -0.008 0.000 1.091 75 F CA -1.046 56.951 58.000 -0.004 0.000 0.915 75 F CB 2.779 41.795 39.000 0.028 0.000 1.208 75 F HN 0.559 nan 8.300 nan 0.000 0.453 76 D N 3.912 123.899 120.400 -0.689 0.000 2.710 76 D HA 0.571 5.213 4.640 0.003 0.000 0.276 76 D C -1.611 174.344 176.300 -0.574 0.000 1.267 76 D CA -0.329 53.417 54.000 -0.423 0.000 0.772 76 D CB 1.791 42.453 40.800 -0.231 0.000 1.299 76 D HN 0.586 nan 8.370 nan 0.000 0.421 77 M N 0.765 120.213 119.600 -0.253 0.000 2.575 77 M HA 0.527 5.009 4.480 0.003 0.000 0.284 77 M C -1.078 175.096 176.300 -0.210 0.000 1.253 77 M CA -0.896 54.336 55.300 -0.112 0.000 0.861 77 M CB 2.615 35.347 32.600 0.220 0.000 1.733 77 M HN 0.184 nan 8.290 nan 0.000 0.462 78 E N 1.039 121.090 120.200 -0.247 0.000 2.393 78 E HA 0.700 5.052 4.350 0.003 0.000 0.273 78 E C -1.838 174.693 176.600 -0.115 0.000 0.918 78 E CA -0.348 55.622 56.400 -0.718 0.000 0.773 78 E CB 2.848 31.586 29.700 -1.603 0.000 1.275 78 E HN 0.726 nan 8.360 nan 0.000 0.451 79 W N -0.288 120.937 121.300 -0.125 0.000 3.464 79 W HA 0.478 5.140 4.660 0.003 0.000 0.292 79 W C -3.011 173.693 176.519 0.307 0.000 1.262 79 W CA -1.840 55.600 57.345 0.159 0.000 1.202 79 W CB -0.246 29.291 29.460 0.128 0.000 1.334 79 W HN 0.159 nan 8.180 nan 0.000 0.561 80 P HA 0.121 nan 4.420 nan 0.000 0.269 80 P C -2.000 175.523 177.300 0.371 0.000 1.209 80 P CA -0.342 62.989 63.100 0.384 0.000 0.776 80 P CB 0.770 32.645 31.700 0.292 0.000 0.876 86 G N -0.262 108.552 108.800 0.024 0.000 2.728 86 G HA2 0.153 4.115 3.960 0.003 0.000 0.203 86 G HA3 0.153 4.115 3.960 0.003 0.000 0.203 86 G C 0.350 175.262 174.900 0.019 0.000 1.073 86 G CA 0.168 45.280 45.100 0.019 0.000 0.778 86 G HN 0.336 nan 8.290 nan 0.000 0.553 87 K N 1.596 122.010 120.400 0.024 0.000 2.249 87 K HA 0.344 4.666 4.320 0.003 0.000 0.280 87 K C 0.383 177.001 176.600 0.030 0.000 1.033 87 K CA -0.640 55.661 56.287 0.024 0.000 0.946 87 K CB 0.607 33.124 32.500 0.029 0.000 1.005 87 K HN 0.315 nan 8.250 nan 0.000 0.469 88 R N 1.271 121.781 120.500 0.017 0.000 2.573 88 R HA 0.284 4.626 4.340 0.003 0.000 0.272 88 R C -0.562 175.755 176.300 0.029 0.000 1.009 88 R CA -0.857 55.254 56.100 0.018 0.000 1.059 88 R CB 1.411 31.700 30.300 -0.019 0.000 1.112 88 R HN 0.402 nan 8.270 nan 0.000 0.517 89 S N 0.610 116.343 115.700 0.055 0.000 2.499 89 S HA 0.284 4.756 4.470 0.003 0.000 0.279 89 S C -0.251 174.360 174.600 0.018 0.000 1.219 89 S CA -0.819 57.444 58.200 0.106 0.000 1.062 89 S CB 0.503 63.849 63.200 0.244 0.000 0.978 89 S HN 0.567 nan 8.310 nan 0.000 0.489 90 R N 2.415 122.951 120.500 0.061 0.000 2.549 90 R HA 0.431 4.773 4.340 0.003 0.000 0.267 90 R C -0.454 175.957 176.300 0.185 0.000 1.045 90 R CA -0.917 55.182 56.100 -0.001 0.000 1.115 90 R CB 0.702 31.000 30.300 -0.004 0.000 1.121 90 R HN 0.498 nan 8.270 nan 0.000 0.543 91 V N 2.096 122.124 119.914 0.191 0.000 2.584 91 V HA -0.115 4.007 4.120 0.003 0.000 0.303 91 V C 1.053 177.458 176.094 0.517 0.000 1.035 91 V CA 1.048 63.608 62.300 0.433 0.000 1.172 91 V CB 0.692 32.829 31.823 0.523 0.000 0.896 91 V HN 1.023 nan 8.190 nan 0.000 0.486 92 A N 5.064 128.179 122.820 0.492 0.000 1.993 92 A HA 0.483 4.805 4.320 0.003 0.000 0.207 92 A C 0.543 178.398 177.584 0.452 0.000 1.224 92 A CA 0.341 52.663 52.037 0.474 0.000 0.749 92 A CB 0.511 19.830 19.000 0.531 0.000 0.884 92 A HN 0.599 nan 8.150 nan 0.000 0.467 93 V N 0.633 120.732 119.914 0.308 0.000 2.789 93 V HA 0.486 4.608 4.120 0.003 0.000 0.311 93 V C -1.050 175.096 176.094 0.087 0.000 1.073 93 V CA -0.406 62.003 62.300 0.182 0.000 0.921 93 V CB 1.870 33.710 31.823 0.027 0.000 1.009 93 V HN 0.318 nan 8.190 nan 0.000 0.426 94 I N 3.430 124.049 120.570 0.082 0.000 2.447 94 I HA 0.487 4.659 4.170 0.003 0.000 0.287 94 I C -0.841 175.193 176.117 -0.139 0.000 1.023 94 I CA -0.572 60.718 61.300 -0.018 0.000 1.083 94 I CB 2.185 40.283 38.000 0.164 0.000 1.245 94 I HN 0.631 nan 8.210 nan 0.000 0.434 95 Q N 6.758 126.361 119.800 -0.328 0.000 2.316 95 Q HA 0.701 5.043 4.340 0.003 0.000 0.264 95 Q C -1.217 174.602 176.000 -0.302 0.000 0.987 95 Q CA -0.301 55.307 55.803 -0.325 0.000 0.852 95 Q CB 2.692 31.247 28.738 -0.305 0.000 1.287 95 Q HN 0.518 nan 8.270 nan 0.000 0.448 96 L N 1.563 122.657 121.223 -0.216 0.000 2.415 96 L HA 0.463 4.805 4.340 0.003 0.000 0.268 96 L C -1.128 175.727 176.870 -0.025 0.000 0.984 96 L CA -0.861 53.942 54.840 -0.062 0.000 0.853 96 L CB 1.637 43.694 42.059 -0.003 0.000 1.215 96 L HN 0.694 nan 8.230 nan 0.000 0.419 97 C N 4.466 123.749 119.300 -0.029 0.000 2.200 97 C HA 0.298 4.760 4.460 0.003 0.000 0.328 97 C C 1.751 176.786 174.990 0.075 0.000 1.148 97 C CA -0.510 58.491 59.018 -0.028 0.000 1.624 97 C CB -0.047 27.664 27.740 -0.048 0.000 2.167 97 C HN 0.721 nan 8.230 nan 0.000 0.484 98 V N 3.976 123.974 119.914 0.140 0.000 3.041 98 V HA 0.251 4.373 4.120 0.003 0.000 0.260 98 V C 0.751 176.930 176.094 0.142 0.000 1.105 98 V CA 1.430 63.813 62.300 0.138 0.000 1.125 98 V CB -0.997 30.939 31.823 0.187 0.000 0.730 98 V HN 0.957 nan 8.190 nan 0.000 0.479 99 S N -1.771 114.042 115.700 0.188 0.000 2.636 99 S HA 0.320 4.792 4.470 0.003 0.000 0.266 99 S C 0.371 175.173 174.600 0.337 0.000 1.147 99 S CA 0.104 58.430 58.200 0.211 0.000 0.815 99 S CB 1.345 64.643 63.200 0.162 0.000 1.119 99 S HN 0.245 nan 8.310 nan 0.000 0.470 100 E N 0.530 120.916 120.200 0.311 0.000 2.268 100 E HA -0.086 4.266 4.350 0.003 0.000 0.195 100 E C 1.514 178.183 176.600 0.115 0.000 0.995 100 E CA 1.495 58.098 56.400 0.339 0.000 0.836 100 E CB -0.092 29.755 29.700 0.245 0.000 0.763 100 E HN 0.679 nan 8.360 nan 0.000 0.491 101 S N -0.870 114.904 115.700 0.123 0.000 2.517 101 S HA 0.117 4.589 4.470 0.003 0.000 0.214 101 S C 0.479 175.174 174.600 0.159 0.000 0.991 101 S CA -0.387 57.822 58.200 0.015 0.000 0.906 101 S CB 0.358 63.564 63.200 0.009 0.000 0.789 101 S HN 0.020 nan 8.310 nan 0.000 0.513 102 K N 0.177 120.776 120.400 0.332 0.000 2.553 102 K HA 0.576 4.898 4.320 0.003 0.000 0.250 102 K C -2.075 174.556 176.600 0.052 0.000 0.953 102 K CA -0.481 55.935 56.287 0.214 0.000 0.800 102 K CB 2.023 34.537 32.500 0.023 0.000 1.243 102 K HN 0.208 nan 8.250 nan 0.000 0.435 103 C N 5.476 124.625 119.300 -0.253 0.000 2.535 103 C HA 0.624 5.086 4.460 0.003 0.000 0.319 103 C C -1.483 173.255 174.990 -0.420 0.000 1.171 103 C CA -0.582 58.145 59.018 -0.486 0.000 1.394 103 C CB -0.006 27.014 27.740 -1.201 0.000 1.990 103 C HN 0.842 nan 8.230 nan 0.000 0.466 104 Y N 5.084 125.173 120.300 -0.352 0.000 2.323 104 Y HA 0.664 5.216 4.550 0.003 0.000 0.331 104 Y C 0.292 175.818 175.900 -0.623 0.000 1.092 104 Y CA -0.776 57.031 58.100 -0.488 0.000 1.150 104 Y CB 0.859 38.884 38.460 -0.724 0.000 1.200 104 Y HN 0.456 nan 8.280 nan 0.000 0.472 105 L N 4.743 125.779 121.223 -0.310 0.000 2.342 105 L HA 0.453 4.795 4.340 0.003 0.000 0.276 105 L C -1.238 175.610 176.870 -0.037 0.000 0.997 105 L CA -0.406 54.340 54.840 -0.157 0.000 0.838 105 L CB 0.967 43.083 42.059 0.094 0.000 1.224 105 L HN 0.590 nan 8.230 nan 0.000 0.416 106 F N 1.834 121.855 119.950 0.117 0.000 2.334 106 F HA 0.235 4.763 4.527 0.003 0.000 0.367 106 F C 0.841 176.724 175.800 0.139 0.000 1.115 106 F CA -0.633 57.411 58.000 0.073 0.000 1.116 106 F CB 0.667 39.655 39.000 -0.020 0.000 1.230 106 F HN 0.521 nan 8.300 nan 0.000 0.484 107 H N 5.874 125.101 119.070 0.262 0.000 3.045 107 H HA 0.145 4.703 4.556 0.003 0.000 0.254 107 H C 1.606 177.015 175.328 0.136 0.000 1.747 107 H CA -0.496 55.709 56.048 0.260 0.000 1.444 107 H CB 0.371 30.345 29.762 0.352 0.000 1.778 107 H HN 0.799 nan 8.280 nan 0.000 0.544 108 I N -0.054 120.640 120.570 0.207 0.000 2.454 108 I HA -0.181 3.991 4.170 0.003 0.000 0.254 108 I C 2.075 178.203 176.117 0.017 0.000 1.156 108 I CA 1.137 62.418 61.300 -0.032 0.000 1.433 108 I CB -0.285 37.571 38.000 -0.239 0.000 1.082 108 I HN 0.355 nan 8.210 nan 0.000 0.432 109 S N 0.435 116.226 115.700 0.151 0.000 2.442 109 S HA -0.077 4.394 4.470 0.003 0.000 0.236 109 S C 1.813 176.390 174.600 -0.038 0.000 1.007 109 S CA 1.268 59.541 58.200 0.121 0.000 0.965 109 S CB -0.574 62.758 63.200 0.219 0.000 0.773 109 S HN 0.529 nan 8.310 nan 0.000 0.504 110 S N 0.840 116.440 115.700 -0.166 0.000 2.575 110 S HA 0.404 4.875 4.470 0.003 0.000 0.215 110 S C 0.378 174.887 174.600 -0.153 0.000 0.966 110 S CA -0.099 57.958 58.200 -0.239 0.000 0.911 110 S CB -0.210 62.741 63.200 -0.416 0.000 0.780 110 S HN 0.520 nan 8.310 nan 0.000 0.514 111 M N 1.154 120.689 119.600 -0.108 0.000 2.209 111 M HA 0.216 4.698 4.480 0.003 0.000 0.355 111 M C 1.186 177.441 176.300 -0.075 0.000 1.171 111 M CA -0.371 54.861 55.300 -0.113 0.000 1.069 111 M CB 1.577 34.075 32.600 -0.171 0.000 1.622 111 M HN 0.132 nan 8.290 nan 0.000 0.459 112 S N 1.484 117.148 115.700 -0.060 0.000 2.496 112 S HA 0.112 4.584 4.470 0.003 0.000 0.224 112 S C 0.403 175.000 174.600 -0.005 0.000 0.996 112 S CA -0.204 57.983 58.200 -0.022 0.000 0.927 112 S CB 0.139 63.325 63.200 -0.022 0.000 0.774 112 S HN 0.595 nan 8.310 nan 0.000 0.524 113 V N 0.984 120.877 119.914 -0.034 0.000 2.760 113 V HA 0.594 4.716 4.120 0.003 0.000 0.309 113 V C -1.237 174.826 176.094 -0.051 0.000 1.077 113 V CA -1.486 60.810 62.300 -0.006 0.000 0.910 113 V CB 1.685 33.504 31.823 -0.007 0.000 1.008 113 V HN 0.391 nan 8.190 nan 0.000 0.424 114 F N 8.216 128.080 119.950 -0.143 0.000 2.578 114 F HA 0.439 4.968 4.527 0.003 0.000 0.376 114 F C -1.763 173.939 175.800 -0.164 0.000 1.085 114 F CA -1.081 56.782 58.000 -0.228 0.000 1.260 114 F CB 1.056 39.903 39.000 -0.255 0.000 1.095 114 F HN 0.403 nan 8.300 nan 0.000 0.573 115 P HA -0.052 nan 4.420 nan 0.000 0.264 115 P C 0.244 177.520 177.300 -0.040 0.000 1.229 115 P CA 0.163 63.089 63.100 -0.289 0.000 0.780 115 P CB 0.694 32.086 31.700 -0.513 0.000 0.808 116 Q N 3.645 123.447 119.800 0.005 0.000 2.096 116 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 116 Q C 1.996 178.002 176.000 0.011 0.000 0.982 116 Q CA 2.554 58.383 55.803 0.043 0.000 0.850 116 Q CB -0.817 27.931 28.738 0.016 0.000 0.901 116 Q HN 0.588 nan 8.270 nan 0.000 0.422 117 G N 1.141 109.911 108.800 -0.050 0.000 2.422 117 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 117 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 117 G C 1.552 176.403 174.900 -0.082 0.000 1.140 117 G CA 0.462 45.518 45.100 -0.073 0.000 0.775 117 G HN 0.375 nan 8.290 nan 0.000 0.545 118 L N -0.010 121.139 121.223 -0.124 0.000 2.056 118 L HA 0.029 4.370 4.340 0.003 0.000 0.207 118 L C 2.848 179.796 176.870 0.129 0.000 1.078 118 L CA 1.633 56.418 54.840 -0.091 0.000 0.749 118 L CB -0.280 41.618 42.059 -0.269 0.000 0.901 118 L HN 0.261 nan 8.230 nan 0.000 0.433 119 K N -0.116 120.419 120.400 0.225 0.000 2.032 119 K HA -0.235 4.087 4.320 0.003 0.000 0.209 119 K C 2.114 178.763 176.600 0.082 0.000 1.048 119 K CA 1.796 58.199 56.287 0.193 0.000 0.927 119 K CB -0.082 32.502 32.500 0.140 0.000 0.712 119 K HN 0.252 nan 8.250 nan 0.000 0.441 120 M N 0.808 120.435 119.600 0.046 0.000 2.065 120 M HA -0.204 4.277 4.480 0.003 0.000 0.259 120 M C 2.366 178.676 176.300 0.017 0.000 1.069 120 M CA 1.494 56.804 55.300 0.017 0.000 1.110 120 M CB -0.392 32.206 32.600 -0.002 0.000 1.328 120 M HN 0.274 nan 8.290 nan 0.000 0.405 121 L N 0.675 121.908 121.223 0.017 0.000 1.989 121 L HA -0.260 4.082 4.340 0.003 0.000 0.211 121 L C 2.325 179.223 176.870 0.047 0.000 1.071 121 L CA 1.576 56.428 54.840 0.021 0.000 0.749 121 L CB -0.282 41.788 42.059 0.019 0.000 0.890 121 L HN 0.345 nan 8.230 nan 0.000 0.431 122 L N -0.607 120.669 121.223 0.089 0.000 2.083 122 L HA -0.224 4.118 4.340 0.003 0.000 0.209 122 L C 2.123 179.017 176.870 0.041 0.000 1.083 122 L CA 1.338 56.235 54.840 0.096 0.000 0.752 122 L CB -0.514 41.651 42.059 0.176 0.000 0.899 122 L HN 0.367 nan 8.230 nan 0.000 0.433 123 E N -0.473 119.747 120.200 0.032 0.000 2.489 123 E HA -0.036 4.316 4.350 0.003 0.000 0.193 123 E C 0.390 176.989 176.600 -0.002 0.000 1.057 123 E CA -0.286 56.120 56.400 0.010 0.000 0.866 123 E CB -0.044 29.659 29.700 0.005 0.000 0.916 123 E HN 0.262 nan 8.360 nan 0.000 0.500 124 N N 2.144 120.843 118.700 -0.002 0.000 2.399 124 N HA -0.023 4.719 4.740 0.003 0.000 0.259 124 N C 0.399 175.896 175.510 -0.021 0.000 1.160 124 N CA 0.291 53.334 53.050 -0.011 0.000 0.946 124 N CB 0.662 39.142 38.487 -0.010 0.000 1.156 124 N HN -0.001 nan 8.380 nan 0.000 0.489 125 K N 1.354 121.738 120.400 -0.027 0.000 2.362 125 K HA -0.003 4.319 4.320 0.003 0.000 0.200 125 K C 1.304 177.882 176.600 -0.036 0.000 1.046 125 K CA 0.667 56.931 56.287 -0.038 0.000 0.952 125 K CB 0.266 32.743 32.500 -0.039 0.000 0.753 125 K HN 0.396 nan 8.250 nan 0.000 0.466 126 S N 0.743 116.426 115.700 -0.028 0.000 2.461 126 S HA 0.060 4.532 4.470 0.003 0.000 0.228 126 S C 0.777 175.361 174.600 -0.026 0.000 1.005 126 S CA 0.518 58.704 58.200 -0.024 0.000 0.942 126 S CB 0.074 63.263 63.200 -0.019 0.000 0.776 126 S HN 0.166 nan 8.310 nan 0.000 0.514 127 I N 2.024 122.576 120.570 -0.030 0.000 2.354 127 I HA 0.259 4.431 4.170 0.003 0.000 0.292 127 I C -0.250 175.837 176.117 -0.049 0.000 0.989 127 I CA -0.570 60.709 61.300 -0.035 0.000 1.188 127 I CB 1.501 39.486 38.000 -0.025 0.000 1.342 127 I HN -0.135 nan 8.210 nan 0.000 0.457 128 K N 5.456 125.813 120.400 -0.072 0.000 2.144 128 K HA 0.463 4.784 4.320 0.003 0.000 0.270 128 K C -0.838 175.698 176.600 -0.106 0.000 1.005 128 K CA -0.809 55.422 56.287 -0.093 0.000 0.932 128 K CB 1.058 33.486 32.500 -0.119 0.000 1.021 128 K HN 0.288 nan 8.250 nan 0.000 0.462 129 K N 1.296 121.648 120.400 -0.081 0.000 2.450 129 K HA 0.363 4.684 4.320 0.003 0.000 0.257 129 K C -1.104 175.492 176.600 -0.008 0.000 0.953 129 K CA -0.327 55.926 56.287 -0.056 0.000 0.844 129 K CB 2.044 34.418 32.500 -0.210 0.000 1.103 129 K HN 0.634 nan 8.250 nan 0.000 0.429 130 A N 2.053 124.874 122.820 0.002 0.000 2.290 130 A HA 0.883 5.205 4.320 0.003 0.000 0.310 130 A C 0.065 177.727 177.584 0.129 0.000 1.202 130 A CA -0.056 52.020 52.037 0.066 0.000 0.837 130 A CB 0.847 19.858 19.000 0.019 0.000 1.139 130 A HN 0.719 nan 8.150 nan 0.000 0.509 131 G N -0.479 108.399 108.800 0.130 0.000 2.548 131 G HA2 0.532 4.493 3.960 0.003 0.000 0.301 131 G HA3 0.532 4.493 3.960 0.003 0.000 0.301 131 G C -1.813 173.127 174.900 0.068 0.000 1.349 131 G CA -0.377 44.794 45.100 0.119 0.000 0.792 131 G HN 1.001 nan 8.290 nan 0.000 0.481 132 V N 0.598 120.540 119.914 0.048 0.000 2.448 132 V HA 0.643 4.765 4.120 0.003 0.000 0.295 132 V C 1.138 177.245 176.094 0.023 0.000 1.025 132 V CA 0.840 63.155 62.300 0.024 0.000 0.859 132 V CB 0.851 32.684 31.823 0.016 0.000 0.988 132 V HN 2.361 nan 8.190 nan 0.000 0.431 133 G N 4.129 112.925 108.800 -0.007 0.000 2.198 133 G HA2 -0.266 3.696 3.960 0.003 0.000 0.260 133 G HA3 -0.266 3.696 3.960 0.003 0.000 0.260 133 G C 0.721 175.579 174.900 -0.070 0.000 1.025 133 G CA 0.609 45.687 45.100 -0.037 0.000 0.769 133 G HN 0.794 nan 8.290 nan 0.000 0.507 134 I N -0.604 119.895 120.570 -0.118 0.000 2.676 134 I HA 0.024 4.195 4.170 0.003 0.000 0.259 134 I C 2.253 178.076 176.117 -0.491 0.000 1.194 134 I CA 1.745 62.937 61.300 -0.180 0.000 1.473 134 I CB 0.013 37.928 38.000 -0.142 0.000 1.096 134 I HN 0.487 nan 8.210 nan 0.000 0.443 135 E N 0.478 120.277 120.200 -0.668 0.000 2.106 135 E HA -0.163 4.189 4.350 0.003 0.000 0.192 135 E C 2.129 178.410 176.600 -0.532 0.000 0.984 135 E CA 1.072 56.985 56.400 -0.812 0.000 0.806 135 E CB -0.177 29.134 29.700 -0.649 0.000 0.750 135 E HN 0.596 nan 8.360 nan 0.000 0.458 136 G N 0.828 109.379 108.800 -0.415 0.000 2.432 136 G HA2 -0.248 3.714 3.960 0.003 0.000 0.219 136 G HA3 -0.248 3.714 3.960 0.003 0.000 0.219 136 G C 1.209 176.073 174.900 -0.060 0.000 1.135 136 G CA 0.896 45.825 45.100 -0.286 0.000 0.767 136 G HN 0.228 nan 8.290 nan 0.000 0.550 137 D N -0.020 120.381 120.400 0.002 0.000 2.097 137 D HA -0.116 4.525 4.640 0.003 0.000 0.197 137 D C 2.398 178.780 176.300 0.136 0.000 0.984 137 D CA 1.112 55.205 54.000 0.155 0.000 0.826 137 D CB -0.342 40.664 40.800 0.345 0.000 0.973 137 D HN 0.497 nan 8.370 nan 0.000 0.460 138 Q N -0.279 119.549 119.800 0.047 0.000 2.061 138 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 138 Q C 2.072 178.212 176.000 0.234 0.000 0.984 138 Q CA 1.405 57.281 55.803 0.121 0.000 0.846 138 Q CB -0.218 28.585 28.738 0.108 0.000 0.902 138 Q HN 0.229 nan 8.270 nan 0.000 0.421 139 W N 1.344 122.611 121.300 -0.056 0.000 2.335 139 W HA -0.124 4.537 4.660 0.001 0.000 0.311 139 W C 2.422 178.890 176.519 -0.086 0.000 1.213 139 W CA 1.304 58.614 57.345 -0.058 0.000 1.274 139 W CB -0.610 28.813 29.460 -0.062 0.000 1.148 139 W HN 0.220 nan 8.180 nan 0.000 0.498 140 K N -0.014 120.466 120.400 0.134 0.000 2.026 140 K HA -0.172 4.150 4.320 0.003 0.000 0.208 140 K C 2.101 178.666 176.600 -0.059 0.000 1.048 140 K CA 1.365 57.620 56.287 -0.055 0.000 0.929 140 K CB -0.618 31.749 32.500 -0.223 0.000 0.713 140 K HN 0.117 nan 8.250 nan 0.000 0.439 141 L N 0.870 122.127 121.223 0.057 0.000 2.042 141 L HA -0.232 4.109 4.340 0.003 0.000 0.210 141 L C 2.419 179.296 176.870 0.012 0.000 1.076 141 L CA 1.103 56.012 54.840 0.115 0.000 0.749 141 L CB -0.314 41.870 42.059 0.209 0.000 0.893 141 L HN 0.288 nan 8.230 nan 0.000 0.432 142 L N -0.794 120.428 121.223 -0.003 0.000 2.017 142 L HA -0.236 4.106 4.340 0.003 0.000 0.208 142 L C 2.914 179.718 176.870 -0.110 0.000 1.073 142 L CA 1.334 56.141 54.840 -0.055 0.000 0.745 142 L CB -0.382 41.639 42.059 -0.062 0.000 0.894 142 L HN 0.234 nan 8.230 nan 0.000 0.432 143 R N -0.211 120.212 120.500 -0.127 0.000 2.073 143 R HA -0.164 4.178 4.340 0.003 0.000 0.234 143 R C 1.860 178.018 176.300 -0.237 0.000 1.134 143 R CA 1.714 57.716 56.100 -0.163 0.000 0.952 143 R CB -0.438 29.775 30.300 -0.145 0.000 0.850 143 R HN 0.416 nan 8.270 nan 0.000 0.433 144 D N -0.585 119.590 120.400 -0.375 0.000 2.162 144 D HA -0.073 4.568 4.640 0.003 0.000 0.203 144 D C 1.044 176.838 176.300 -0.844 0.000 0.967 144 D CA 1.275 54.845 54.000 -0.716 0.000 0.840 144 D CB 0.115 40.244 40.800 -1.118 0.000 0.972 144 D HN 0.245 nan 8.370 nan 0.000 0.482 145 F N -0.347 119.548 119.950 -0.093 0.000 2.825 145 F HA 0.168 4.697 4.527 0.003 0.000 0.322 145 F C 0.295 175.954 175.800 -0.234 0.000 1.127 145 F CA -0.605 57.290 58.000 -0.176 0.000 1.164 145 F CB 0.682 39.473 39.000 -0.348 0.000 1.101 145 F HN -0.317 nan 8.300 nan 0.000 0.529 146 D N 2.147 122.509 120.400 -0.062 0.000 2.751 146 D HA -0.166 4.476 4.640 0.003 0.000 0.233 146 D C -0.699 175.541 176.300 -0.100 0.000 1.149 146 D CA 0.383 54.338 54.000 -0.075 0.000 0.682 146 D CB -0.696 40.069 40.800 -0.058 0.000 1.068 146 D HN 0.059 nan 8.370 nan 0.000 0.429 147 V N 1.186 121.027 119.914 -0.122 0.000 2.435 147 V HA 0.319 4.441 4.120 0.003 0.000 0.290 147 V C 0.538 176.606 176.094 -0.043 0.000 1.030 147 V CA -0.724 61.486 62.300 -0.151 0.000 0.881 147 V CB 1.899 33.522 31.823 -0.333 0.000 0.983 147 V HN 0.061 nan 8.190 nan 0.000 0.445 148 K N 5.063 125.450 120.400 -0.022 0.000 2.292 148 K HA 0.400 4.722 4.320 0.003 0.000 0.270 148 K C -0.711 175.912 176.600 0.038 0.000 1.062 148 K CA -0.245 56.051 56.287 0.015 0.000 0.916 148 K CB 0.673 33.175 32.500 0.003 0.000 1.166 148 K HN 0.674 nan 8.250 nan 0.000 0.458 149 L N 4.526 125.789 121.223 0.068 0.000 2.500 149 L HA 0.139 4.480 4.340 0.003 0.000 0.272 149 L C -0.298 176.616 176.870 0.073 0.000 1.149 149 L CA 0.365 55.234 54.840 0.049 0.000 0.897 149 L CB 0.350 42.415 42.059 0.010 0.000 1.178 149 L HN 0.666 nan 8.230 nan 0.000 0.473 150 E N 2.964 123.173 120.200 0.014 0.000 2.202 150 E HA 0.242 4.594 4.350 0.003 0.000 0.272 150 E C 0.097 176.657 176.600 -0.067 0.000 0.951 150 E CA -0.414 55.972 56.400 -0.023 0.000 0.813 150 E CB 1.772 31.454 29.700 -0.029 0.000 1.151 150 E HN 0.612 nan 8.360 nan 0.000 0.398 151 S N 0.925 116.533 115.700 -0.154 0.000 3.711 151 S HA -0.220 4.252 4.470 0.003 0.000 0.374 151 S C 0.023 174.536 174.600 -0.145 0.000 0.969 151 S CA 0.635 58.724 58.200 -0.186 0.000 1.198 151 S CB -2.051 61.086 63.200 -0.104 0.000 0.903 151 S HN 0.459 nan 8.310 nan 0.000 0.493 152 F N -0.974 118.927 119.950 -0.083 0.000 2.382 152 F HA 0.767 5.295 4.527 0.002 0.000 0.331 152 F C 0.082 175.858 175.800 -0.039 0.000 1.121 152 F CA -1.526 56.409 58.000 -0.109 0.000 1.183 152 F CB 0.727 39.643 39.000 -0.139 0.000 1.207 152 F HN -0.049 nan 8.300 nan 0.000 0.555 153 V N 2.230 122.333 119.914 0.315 0.000 2.376 153 V HA 0.233 4.355 4.120 0.003 0.000 0.287 153 V C -0.578 175.679 176.094 0.272 0.000 1.015 153 V CA -0.666 61.792 62.300 0.264 0.000 0.834 153 V CB 0.964 32.930 31.823 0.238 0.000 1.001 153 V HN 0.781 nan 8.190 nan 0.000 0.428 154 E N 4.227 124.597 120.200 0.283 0.000 2.003 154 E HA 0.245 4.597 4.350 0.003 0.000 0.279 154 E C 0.747 177.404 176.600 0.094 0.000 1.132 154 E CA 0.052 56.545 56.400 0.155 0.000 0.888 154 E CB 0.686 30.473 29.700 0.145 0.000 1.056 154 E HN 0.608 nan 8.360 nan 0.000 0.399 155 L N 2.920 124.178 121.223 0.059 0.000 2.191 155 L HA -0.189 4.153 4.340 0.003 0.000 0.212 155 L C 2.106 178.926 176.870 -0.083 0.000 1.103 155 L CA 1.681 56.519 54.840 -0.003 0.000 0.769 155 L CB -0.753 41.295 42.059 -0.019 0.000 0.908 155 L HN 0.630 nan 8.230 nan 0.000 0.438 156 T N -4.561 109.956 114.554 -0.061 0.000 2.867 156 T HA -0.144 4.208 4.350 0.003 0.000 0.268 156 T C 1.466 176.182 174.700 0.027 0.000 1.057 156 T CA 1.083 63.136 62.100 -0.079 0.000 1.136 156 T CB -0.214 68.719 68.868 0.109 0.000 0.874 156 T HN 0.220 nan 8.240 nan 0.000 0.466 157 D N 1.072 121.502 120.400 0.049 0.000 2.162 157 D HA 0.025 4.667 4.640 0.003 0.000 0.203 157 D C 2.351 178.671 176.300 0.035 0.000 0.967 157 D CA 0.626 54.665 54.000 0.065 0.000 0.840 157 D CB -0.263 40.581 40.800 0.074 0.000 0.972 157 D HN 0.293 nan 8.370 nan 0.000 0.482 158 V N 1.589 121.506 119.914 0.005 0.000 2.407 158 V HA -0.222 3.899 4.120 0.003 0.000 0.248 158 V C 2.526 178.594 176.094 -0.044 0.000 1.055 158 V CA 1.804 64.088 62.300 -0.027 0.000 1.049 158 V CB -0.703 31.086 31.823 -0.056 0.000 0.662 158 V HN 0.162 nan 8.190 nan 0.000 0.455 159 A N 0.046 122.819 122.820 -0.079 0.000 1.898 159 A HA -0.223 4.099 4.320 0.003 0.000 0.216 159 A C 2.058 179.668 177.584 0.043 0.000 1.181 159 A CA 2.008 53.987 52.037 -0.097 0.000 0.620 159 A CB -0.781 18.021 19.000 -0.330 0.000 0.819 159 A HN 0.663 nan 8.150 nan 0.000 0.442 160 N N -0.262 118.507 118.700 0.114 0.000 2.244 160 N HA -0.182 4.560 4.740 0.003 0.000 0.183 160 N C 1.781 177.351 175.510 0.100 0.000 1.016 160 N CA 1.343 54.499 53.050 0.178 0.000 0.866 160 N CB -0.104 38.499 38.487 0.194 0.000 0.980 160 N HN 0.840 nan 8.380 nan 0.000 0.430 161 E N 0.764 120.999 120.200 0.059 0.000 2.086 161 E HA -0.051 4.301 4.350 0.003 0.000 0.190 161 E C 1.498 178.113 176.600 0.025 0.000 0.975 161 E CA 0.718 57.141 56.400 0.037 0.000 0.813 161 E CB 0.102 29.816 29.700 0.022 0.000 0.768 161 E HN 0.017 nan 8.360 nan 0.000 0.457 162 K N 0.774 121.181 120.400 0.011 0.000 1.991 162 K HA 0.031 4.353 4.320 0.003 0.000 0.207 162 K C 1.820 178.433 176.600 0.022 0.000 1.045 162 K CA 0.892 57.178 56.287 -0.002 0.000 0.937 162 K CB -0.337 32.143 32.500 -0.033 0.000 0.720 162 K HN 0.054 nan 8.250 nan 0.000 0.438 163 L N 1.571 122.823 121.223 0.047 0.000 2.549 163 L HA 0.011 4.353 4.340 0.003 0.000 0.229 163 L C -0.228 176.702 176.870 0.100 0.000 1.158 163 L CA 0.893 55.788 54.840 0.092 0.000 0.842 163 L CB -1.023 41.140 42.059 0.173 0.000 0.952 163 L HN 0.214 nan 8.230 nan 0.000 0.452 164 K N -0.494 119.953 120.400 0.078 0.000 3.419 164 K HA -0.195 4.127 4.320 0.003 0.000 0.272 164 K C -0.388 176.260 176.600 0.079 0.000 0.973 164 K CA 0.631 56.958 56.287 0.066 0.000 0.749 164 K CB -2.365 30.163 32.500 0.046 0.000 1.403 164 K HN 0.552 nan 8.250 nan 0.000 0.456 165 C N -2.609 116.757 119.300 0.109 0.000 2.797 165 C HA 0.817 5.279 4.460 0.003 0.000 0.306 165 C C 0.386 175.428 174.990 0.088 0.000 1.207 165 C CA -0.735 58.340 59.018 0.095 0.000 1.507 165 C CB 1.826 29.647 27.740 0.134 0.000 2.028 165 C HN 0.491 nan 8.230 nan 0.000 0.475 166 A N 1.671 124.501 122.820 0.017 0.000 2.880 166 A HA 0.677 4.999 4.320 0.003 0.000 0.328 166 A C -0.235 177.289 177.584 -0.100 0.000 1.440 166 A CA 0.200 52.233 52.037 -0.007 0.000 1.068 166 A CB -0.283 18.707 19.000 -0.017 0.000 1.163 166 A HN 0.892 nan 8.150 nan 0.000 0.510 167 E N 0.163 120.270 120.200 -0.155 0.000 2.244 167 E HA 0.589 4.941 4.350 0.003 0.000 0.266 167 E C -0.661 175.629 176.600 -0.517 0.000 0.914 167 E CA -0.232 55.861 56.400 -0.512 0.000 0.794 167 E CB 1.583 30.605 29.700 -1.129 0.000 1.210 167 E HN 0.270 nan 8.360 nan 0.000 0.414 168 T N 3.009 117.268 114.554 -0.491 0.000 2.753 168 T HA 0.348 4.700 4.350 0.003 0.000 0.297 168 T C -0.917 173.599 174.700 -0.307 0.000 0.981 168 T CA -0.335 61.614 62.100 -0.252 0.000 0.956 168 T CB -0.132 68.647 68.868 -0.149 0.000 0.936 168 T HN 0.252 nan 8.240 nan 0.000 0.463 169 W N 1.928 123.214 121.300 -0.022 0.000 2.485 169 W HA 0.626 5.287 4.660 0.003 0.000 0.364 169 W C 0.634 177.148 176.519 -0.010 0.000 1.171 169 W CA -0.827 56.506 57.345 -0.018 0.000 1.304 169 W CB 0.761 30.214 29.460 -0.013 0.000 1.335 169 W HN 0.556 nan 8.180 nan 0.000 0.643 170 S N 0.895 116.783 115.700 0.314 0.000 2.599 170 S HA 0.338 4.809 4.470 0.003 0.000 0.294 170 S C 0.175 174.872 174.600 0.161 0.000 1.094 170 S CA -0.812 57.492 58.200 0.173 0.000 0.931 170 S CB 1.550 64.825 63.200 0.125 0.000 1.093 170 S HN 0.615 nan 8.310 nan 0.000 0.488 171 L N 1.702 122.978 121.223 0.088 0.000 2.042 171 L HA -0.092 4.250 4.340 0.003 0.000 0.210 171 L C 1.982 178.878 176.870 0.042 0.000 1.076 171 L CA 2.518 57.382 54.840 0.039 0.000 0.749 171 L CB -1.608 40.455 42.059 0.006 0.000 0.893 171 L HN 0.992 nan 8.230 nan 0.000 0.432 172 N N 0.197 118.934 118.700 0.063 0.000 2.084 172 N HA -0.140 4.602 4.740 0.003 0.000 0.190 172 N C 1.911 177.474 175.510 0.087 0.000 1.030 172 N CA 1.870 54.957 53.050 0.061 0.000 0.849 172 N CB -0.526 38.005 38.487 0.074 0.000 1.012 172 N HN 0.398 nan 8.380 nan 0.000 0.423 173 G N 0.278 109.168 108.800 0.149 0.000 2.442 173 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 173 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 173 G C 1.432 176.514 174.900 0.303 0.000 1.141 173 G CA 0.849 46.096 45.100 0.245 0.000 0.763 173 G HN 0.355 nan 8.290 nan 0.000 0.554 174 L N 0.656 121.980 121.223 0.169 0.000 2.141 174 L HA 0.082 4.424 4.340 0.003 0.000 0.209 174 L C 2.915 179.736 176.870 -0.081 0.000 1.094 174 L CA 1.064 55.818 54.840 -0.144 0.000 0.763 174 L CB -0.324 41.546 42.059 -0.316 0.000 0.908 174 L HN 0.090 nan 8.230 nan 0.000 0.437 175 V N -0.506 119.392 119.914 -0.027 0.000 2.358 175 V HA -0.291 3.831 4.120 0.003 0.000 0.246 175 V C 2.512 178.598 176.094 -0.014 0.000 1.047 175 V CA 1.840 64.118 62.300 -0.038 0.000 1.035 175 V CB -0.568 31.238 31.823 -0.028 0.000 0.658 175 V HN 0.440 nan 8.190 nan 0.000 0.452 176 K N -0.632 119.788 120.400 0.033 0.000 2.026 176 K HA -0.231 4.091 4.320 0.003 0.000 0.208 176 K C 2.278 178.932 176.600 0.090 0.000 1.048 176 K CA 2.003 58.318 56.287 0.046 0.000 0.929 176 K CB -0.339 32.204 32.500 0.071 0.000 0.713 176 K HN 0.512 nan 8.250 nan 0.000 0.439 177 H N 0.329 119.428 119.070 0.049 0.000 2.363 177 H HA -0.030 4.528 4.556 0.003 0.000 0.301 177 H C 1.683 177.002 175.328 -0.015 0.000 1.074 177 H CA 1.387 57.474 56.048 0.065 0.000 1.354 177 H CB 0.151 30.039 29.762 0.211 0.000 1.397 177 H HN -0.083 nan 8.280 nan 0.000 0.516 178 V N -0.443 119.410 119.914 -0.101 0.000 2.426 178 V HA -0.076 4.046 4.120 0.003 0.000 0.242 178 V C 1.770 177.783 176.094 -0.134 0.000 1.036 178 V CA 1.030 63.224 62.300 -0.177 0.000 1.044 178 V CB -0.178 31.541 31.823 -0.172 0.000 0.688 178 V HN 0.247 nan 8.190 nan 0.000 0.462 179 L N 0.522 121.687 121.223 -0.097 0.000 2.554 179 L HA 0.440 4.782 4.340 0.003 0.000 0.225 179 L C 1.824 178.658 176.870 -0.061 0.000 1.104 179 L CA 1.208 56.001 54.840 -0.079 0.000 0.866 179 L CB -0.912 41.102 42.059 -0.074 0.000 1.047 179 L HN 0.486 nan 8.230 nan 0.000 0.468 180 G N -0.180 108.587 108.800 -0.055 0.000 2.160 180 G HA2 -0.301 3.661 3.960 0.003 0.000 0.251 180 G HA3 -0.301 3.661 3.960 0.003 0.000 0.251 180 G C 0.586 175.458 174.900 -0.046 0.000 1.008 180 G CA 0.595 45.669 45.100 -0.044 0.000 0.724 180 G HN 0.357 nan 8.290 nan 0.000 0.514 181 K N -1.078 119.290 120.400 -0.052 0.000 2.331 181 K HA 0.682 5.004 4.320 0.003 0.000 0.238 181 K C -0.040 176.489 176.600 -0.119 0.000 1.058 181 K CA -0.833 55.407 56.287 -0.077 0.000 0.871 181 K CB 1.605 34.082 32.500 -0.038 0.000 1.292 181 K HN 0.175 nan 8.250 nan 0.000 0.470 182 Q N 0.717 120.383 119.800 -0.223 0.000 2.416 182 Q HA 0.523 4.865 4.340 0.003 0.000 0.279 182 Q C -1.761 174.138 176.000 -0.168 0.000 1.101 182 Q CA -0.941 54.669 55.803 -0.320 0.000 0.830 182 Q CB 1.622 29.909 28.738 -0.752 0.000 1.402 182 Q HN 0.258 nan 8.270 nan 0.000 0.445 183 L N 2.165 123.378 121.223 -0.018 0.000 2.386 183 L HA 0.390 4.732 4.340 0.003 0.000 0.271 183 L C -1.177 175.921 176.870 0.380 0.000 0.993 183 L CA -0.596 54.362 54.840 0.197 0.000 0.819 183 L CB 1.818 43.936 42.059 0.097 0.000 1.294 183 L HN 0.621 nan 8.230 nan 0.000 0.414 184 L N 4.179 125.686 121.223 0.473 0.000 2.462 184 L HA 0.213 4.555 4.340 0.003 0.000 0.272 184 L C 0.599 177.684 176.870 0.359 0.000 1.166 184 L CA 0.870 55.939 54.840 0.381 0.000 0.880 184 L CB -0.052 42.128 42.059 0.202 0.000 1.142 184 L HN 0.769 nan 8.230 nan 0.000 0.473 185 K N 2.885 123.455 120.400 0.282 0.000 2.562 185 K HA 0.134 4.456 4.320 0.003 0.000 0.201 185 K C -0.598 176.085 176.600 0.139 0.000 1.131 185 K CA -0.362 56.083 56.287 0.263 0.000 1.059 185 K CB 0.240 32.868 32.500 0.213 0.000 0.913 185 K HN 0.845 nan 8.250 nan 0.000 0.563 186 D N 1.314 121.768 120.400 0.090 0.000 2.455 186 D HA -0.069 4.573 4.640 0.003 0.000 0.241 186 D C 0.378 176.664 176.300 -0.023 0.000 1.138 186 D CA 0.145 54.162 54.000 0.029 0.000 0.877 186 D CB 1.265 42.071 40.800 0.010 0.000 1.187 186 D HN 0.024 nan 8.370 nan 0.000 0.451 187 K N 1.216 121.604 120.400 -0.020 0.000 2.107 187 K HA -0.260 4.062 4.320 0.003 0.000 0.211 187 K C 2.035 178.579 176.600 -0.093 0.000 1.049 187 K CA 1.666 57.927 56.287 -0.043 0.000 0.927 187 K CB -0.329 32.157 32.500 -0.024 0.000 0.714 187 K HN 0.515 nan 8.250 nan 0.000 0.452 188 S N 0.517 116.161 115.700 -0.093 0.000 2.393 188 S HA -0.224 4.248 4.470 0.003 0.000 0.234 188 S C 1.761 176.236 174.600 -0.208 0.000 1.064 188 S CA 1.796 59.919 58.200 -0.127 0.000 1.088 188 S CB -0.052 63.086 63.200 -0.104 0.000 0.939 188 S HN 0.204 nan 8.310 nan 0.000 0.448 189 I N 0.062 120.483 120.570 -0.249 0.000 3.194 189 I HA 0.314 4.486 4.170 0.003 0.000 0.271 189 I C 2.332 178.156 176.117 -0.488 0.000 1.150 189 I CA 0.473 61.531 61.300 -0.403 0.000 1.440 189 I CB -0.689 37.092 38.000 -0.365 0.000 1.276 189 I HN 0.152 nan 8.210 nan 0.000 0.457 190 R N 0.247 120.468 120.500 -0.464 0.000 2.117 190 R HA -0.169 4.173 4.340 0.003 0.000 0.243 190 R C 0.997 177.304 176.300 0.012 0.000 1.143 190 R CA 1.894 57.794 56.100 -0.332 0.000 0.968 190 R CB -0.225 30.009 30.300 -0.110 0.000 0.863 190 R HN 0.406 nan 8.270 nan 0.000 0.444 191 C N 1.146 120.414 119.300 -0.054 0.000 2.668 191 C HA 0.288 4.750 4.460 0.003 0.000 0.301 191 C C 0.759 175.692 174.990 -0.095 0.000 1.351 191 C CA -0.664 58.351 59.018 -0.004 0.000 1.757 191 C CB -0.976 26.759 27.740 -0.009 0.000 2.179 191 C HN 0.518 nan 8.230 nan 0.000 0.586 192 S N 0.936 116.455 115.700 -0.302 0.000 2.606 192 S HA 0.073 4.544 4.470 0.003 0.000 0.257 192 S C 0.039 174.387 174.600 -0.420 0.000 1.327 192 S CA -0.078 57.856 58.200 -0.443 0.000 0.984 192 S CB 0.373 63.153 63.200 -0.700 0.000 0.941 192 S HN 0.490 nan 8.310 nan 0.000 0.576 193 N N 0.561 119.076 118.700 -0.307 0.000 2.508 193 N HA 0.116 4.857 4.740 0.003 0.000 0.253 193 N C -0.379 175.059 175.510 -0.120 0.000 1.145 193 N CA -0.458 52.523 53.050 -0.114 0.000 0.973 193 N CB -0.399 38.064 38.487 -0.041 0.000 1.305 193 N HN 0.770 nan 8.380 nan 0.000 0.506 194 W N 1.412 122.759 121.300 0.079 0.000 2.611 194 W HA -0.049 4.613 4.660 0.003 0.000 0.251 194 W C 2.100 178.802 176.519 0.305 0.000 1.265 194 W CA 0.285 57.706 57.345 0.127 0.000 1.295 194 W CB 0.058 29.575 29.460 0.095 0.000 1.129 194 W HN 0.583 nan 8.180 nan 0.000 0.630 195 S N -0.896 115.062 115.700 0.430 0.000 2.593 195 S HA 0.071 4.543 4.470 0.003 0.000 0.217 195 S C 0.465 175.242 174.600 0.295 0.000 0.966 195 S CA -0.263 58.169 58.200 0.386 0.000 0.914 195 S CB -0.442 62.919 63.200 0.270 0.000 0.776 195 S HN -0.015 nan 8.310 nan 0.000 0.523 196 N N 1.893 120.751 118.700 0.264 0.000 2.520 196 N HA 0.337 5.079 4.740 0.003 0.000 0.273 196 N C -1.393 174.304 175.510 0.313 0.000 1.155 196 N CA -0.106 53.060 53.050 0.193 0.000 0.967 196 N CB 0.627 39.153 38.487 0.065 0.000 1.092 196 N HN 0.429 nan 8.380 nan 0.000 0.457 197 F N 3.831 123.832 119.950 0.085 0.000 2.444 197 F HA 0.520 5.048 4.527 0.003 0.000 0.342 197 F C -1.857 173.958 175.800 0.026 0.000 1.121 197 F CA -1.459 56.590 58.000 0.082 0.000 0.997 197 F CB 1.106 40.067 39.000 -0.064 0.000 1.130 197 F HN 0.408 nan 8.300 nan 0.000 0.454 198 P HA 0.340 nan 4.420 nan 0.000 0.284 198 P C -1.424 175.743 177.300 -0.222 0.000 1.287 198 P CA -0.639 61.987 63.100 -0.790 0.000 0.824 198 P CB 1.471 32.588 31.700 -0.973 0.000 1.180 199 L N 1.119 122.258 121.223 -0.140 0.000 2.456 199 L HA 0.175 4.517 4.340 0.003 0.000 0.272 199 L C 1.372 178.060 176.870 -0.303 0.000 1.189 199 L CA 0.596 55.299 54.840 -0.228 0.000 0.846 199 L CB 0.037 41.889 42.059 -0.344 0.000 1.111 199 L HN 0.666 nan 8.230 nan 0.000 0.475 200 T N -0.391 114.010 114.554 -0.255 0.000 2.788 200 T HA 0.153 4.505 4.350 0.003 0.000 0.287 200 T C 0.993 175.574 174.700 -0.199 0.000 1.007 200 T CA -0.452 61.516 62.100 -0.220 0.000 1.005 200 T CB 0.689 69.435 68.868 -0.203 0.000 1.012 200 T HN 0.551 nan 8.240 nan 0.000 0.530 201 E N 0.192 120.298 120.200 -0.156 0.000 2.153 201 E HA -0.103 4.249 4.350 0.003 0.000 0.194 201 E C 1.630 178.180 176.600 -0.083 0.000 0.988 201 E CA 1.297 57.626 56.400 -0.119 0.000 0.811 201 E CB -0.383 29.261 29.700 -0.094 0.000 0.746 201 E HN 0.676 nan 8.360 nan 0.000 0.466 202 D N -0.222 120.123 120.400 -0.092 0.000 2.117 202 D HA -0.121 4.521 4.640 0.003 0.000 0.198 202 D C 1.853 178.146 176.300 -0.013 0.000 0.982 202 D CA 0.811 54.777 54.000 -0.056 0.000 0.828 202 D CB -0.144 40.599 40.800 -0.094 0.000 0.967 202 D HN 0.309 nan 8.370 nan 0.000 0.464 203 Q N 0.435 120.172 119.800 -0.106 0.000 2.050 203 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 203 Q C 2.132 178.260 176.000 0.213 0.000 0.980 203 Q CA 1.057 56.822 55.803 -0.063 0.000 0.840 203 Q CB 0.058 28.567 28.738 -0.380 0.000 0.898 203 Q HN 0.233 nan 8.270 nan 0.000 0.424 204 K N 0.312 120.730 120.400 0.030 0.000 2.009 204 K HA -0.187 4.135 4.320 0.003 0.000 0.210 204 K C 2.045 178.684 176.600 0.065 0.000 1.049 204 K CA 1.133 57.423 56.287 0.006 0.000 0.929 204 K CB -0.245 32.183 32.500 -0.120 0.000 0.714 204 K HN 0.072 nan 8.250 nan 0.000 0.440 205 L N 0.376 121.643 121.223 0.073 0.000 2.093 205 L HA -0.177 4.165 4.340 0.003 0.000 0.208 205 L C 2.171 179.122 176.870 0.135 0.000 1.085 205 L CA 1.548 56.444 54.840 0.093 0.000 0.755 205 L CB -0.555 41.545 42.059 0.068 0.000 0.904 205 L HN 0.186 nan 8.230 nan 0.000 0.435 206 Y N -0.097 120.253 120.300 0.084 0.000 2.163 206 Y HA -0.122 4.429 4.550 0.003 0.000 0.288 206 Y C 2.364 178.311 175.900 0.078 0.000 1.136 206 Y CA 1.728 59.899 58.100 0.117 0.000 1.147 206 Y CB -0.563 38.011 38.460 0.190 0.000 0.987 206 Y HN 0.182 nan 8.280 nan 0.000 0.509 207 A N 0.722 123.715 122.820 0.289 0.000 1.902 207 A HA -0.114 4.208 4.320 0.003 0.000 0.217 207 A C 2.403 179.894 177.584 -0.154 0.000 1.181 207 A CA 1.969 53.997 52.037 -0.015 0.000 0.623 207 A CB -1.514 17.474 19.000 -0.020 0.000 0.818 207 A HN 0.631 nan 8.150 nan 0.000 0.443 208 A N -1.131 121.618 122.820 -0.119 0.000 1.898 208 A HA -0.055 4.267 4.320 0.003 0.000 0.216 208 A C 2.278 179.749 177.584 -0.189 0.000 1.181 208 A CA 2.181 54.068 52.037 -0.251 0.000 0.620 208 A CB -1.181 17.644 19.000 -0.291 0.000 0.819 208 A HN 0.420 nan 8.150 nan 0.000 0.442 209 T N 0.056 114.571 114.554 -0.065 0.000 2.821 209 T HA -0.110 4.242 4.350 0.003 0.000 0.267 209 T C 1.479 176.167 174.700 -0.020 0.000 1.046 209 T CA 1.539 63.672 62.100 0.055 0.000 1.139 209 T CB -0.370 68.530 68.868 0.053 0.000 0.871 209 T HN 0.430 nan 8.240 nan 0.000 0.454 210 D N 1.129 121.400 120.400 -0.215 0.000 2.117 210 D HA 0.028 4.669 4.640 0.003 0.000 0.197 210 D C 2.274 178.500 176.300 -0.123 0.000 0.987 210 D CA 1.120 54.985 54.000 -0.226 0.000 0.829 210 D CB -0.337 40.252 40.800 -0.352 0.000 0.961 210 D HN 0.393 nan 8.370 nan 0.000 0.460 211 A N -0.318 122.424 122.820 -0.129 0.000 1.897 211 A HA -0.177 4.145 4.320 0.003 0.000 0.215 211 A C 2.153 179.734 177.584 -0.004 0.000 1.181 211 A CA 1.043 53.025 52.037 -0.092 0.000 0.620 211 A CB -0.963 17.940 19.000 -0.161 0.000 0.821 211 A HN 0.337 nan 8.150 nan 0.000 0.443 212 Y N 0.968 121.191 120.300 -0.128 0.000 2.128 212 Y HA -0.140 4.412 4.550 0.003 0.000 0.284 212 Y C 2.609 178.515 175.900 0.010 0.000 1.154 212 Y CA 1.206 59.289 58.100 -0.029 0.000 1.149 212 Y CB -0.740 37.761 38.460 0.067 0.000 0.976 212 Y HN 0.299 nan 8.280 nan 0.000 0.505 213 A N 0.237 123.017 122.820 -0.067 0.000 1.948 213 A HA -0.162 4.160 4.320 0.003 0.000 0.220 213 A C 2.526 180.035 177.584 -0.126 0.000 1.177 213 A CA 1.927 53.870 52.037 -0.157 0.000 0.636 213 A CB -1.740 17.217 19.000 -0.071 0.000 0.815 213 A HN 0.621 nan 8.150 nan 0.000 0.449 214 G N -0.260 108.504 108.800 -0.060 0.000 2.421 214 G HA2 -0.143 3.818 3.960 0.003 0.000 0.216 214 G HA3 -0.143 3.818 3.960 0.003 0.000 0.216 214 G C 1.496 176.400 174.900 0.007 0.000 1.171 214 G CA 1.206 46.300 45.100 -0.010 0.000 0.775 214 G HN 0.544 nan 8.290 nan 0.000 0.543 215 L N 0.747 121.958 121.223 -0.021 0.000 2.017 215 L HA -0.001 4.341 4.340 0.003 0.000 0.208 215 L C 2.524 179.391 176.870 -0.005 0.000 1.073 215 L CA 1.432 56.271 54.840 -0.001 0.000 0.745 215 L CB -0.322 41.748 42.059 0.020 0.000 0.894 215 L HN 0.107 nan 8.230 nan 0.000 0.432 216 I N -0.344 120.131 120.570 -0.158 0.000 2.315 216 I HA -0.257 3.915 4.170 0.003 0.000 0.248 216 I C 2.608 178.669 176.117 -0.094 0.000 1.117 216 I CA 1.422 62.615 61.300 -0.179 0.000 1.404 216 I CB -0.988 36.776 38.000 -0.394 0.000 1.071 216 I HN 0.309 nan 8.210 nan 0.000 0.419 217 I N -0.279 120.240 120.570 -0.084 0.000 2.252 217 I HA -0.335 3.837 4.170 0.003 0.000 0.245 217 I C 2.699 178.799 176.117 -0.028 0.000 1.102 217 I CA 1.247 62.502 61.300 -0.075 0.000 1.385 217 I CB -0.518 37.428 38.000 -0.089 0.000 1.064 217 I HN 0.121 nan 8.210 nan 0.000 0.414 218 Y N 1.955 122.207 120.300 -0.080 0.000 2.097 218 Y HA -0.321 4.230 4.550 0.003 0.000 0.282 218 Y C 2.730 178.602 175.900 -0.048 0.000 1.152 218 Y CA 1.712 59.781 58.100 -0.052 0.000 1.136 218 Y CB -0.189 38.255 38.460 -0.026 0.000 0.975 218 Y HN 0.132 nan 8.280 nan 0.000 0.498 219 Q N 0.443 120.336 119.800 0.156 0.000 2.084 219 Q HA -0.207 4.134 4.340 0.003 0.000 0.202 219 Q C 2.206 178.169 176.000 -0.061 0.000 0.978 219 Q CA 1.786 57.626 55.803 0.061 0.000 0.844 219 Q CB -0.454 28.336 28.738 0.088 0.000 0.898 219 Q HN 0.352 nan 8.270 nan 0.000 0.426 220 K N 0.750 121.107 120.400 -0.071 0.000 1.991 220 K HA -0.133 4.189 4.320 0.003 0.000 0.212 220 K C 1.940 178.467 176.600 -0.121 0.000 1.049 220 K CA 0.997 57.230 56.287 -0.091 0.000 0.932 220 K CB -0.468 31.973 32.500 -0.098 0.000 0.717 220 K HN 0.044 nan 8.250 nan 0.000 0.441 221 L N 0.259 121.388 121.223 -0.158 0.000 2.093 221 L HA 0.037 4.378 4.340 0.003 0.000 0.208 221 L C 2.287 179.033 176.870 -0.207 0.000 1.085 221 L CA 2.175 56.911 54.840 -0.174 0.000 0.755 221 L CB -1.320 40.627 42.059 -0.186 0.000 0.904 221 L HN 0.461 nan 8.230 nan 0.000 0.435 222 G N -1.218 107.397 108.800 -0.308 0.000 2.534 222 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 222 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 222 G C 1.138 175.937 174.900 -0.167 0.000 1.128 222 G CA 0.292 45.202 45.100 -0.316 0.000 0.784 222 G HN 0.410 nan 8.290 nan 0.000 0.542 223 N N 0.143 118.769 118.700 -0.124 0.000 2.291 223 N HA 0.213 4.954 4.740 0.003 0.000 0.244 223 N C -0.060 175.413 175.510 -0.062 0.000 1.216 223 N CA -0.158 52.848 53.050 -0.073 0.000 0.879 223 N CB 0.969 39.427 38.487 -0.048 0.000 1.167 223 N HN 0.196 nan 8.380 nan 0.000 0.515 224 L N 0.662 121.841 121.223 -0.073 0.000 2.456 224 L HA 0.323 4.665 4.340 0.003 0.000 0.272 224 L C 1.112 177.956 176.870 -0.044 0.000 1.189 224 L CA 0.064 54.868 54.840 -0.059 0.000 0.846 224 L CB 0.702 42.722 42.059 -0.064 0.000 1.111 224 L HN 0.090 nan 8.230 nan 0.000 0.475 225 G N 0.000 108.779 108.800 -0.036 0.000 5.446 225 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 225 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 225 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 225 G HN 0.000 nan 8.290 nan 0.000 0.925