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 1zre_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.359 176.300 0.098 0.000 2.045 8 D CA 0.000 54.047 54.000 0.079 0.000 0.868 8 D CB 0.000 40.847 40.800 0.078 0.000 0.688 9 P HA -0.187 nan 4.420 nan 0.000 0.210 9 P C 1.654 179.067 177.300 0.188 0.000 1.185 9 P CA 3.306 66.473 63.100 0.112 0.000 0.924 9 P CB -0.341 31.394 31.700 0.059 0.000 0.786 10 T N -1.675 112.981 114.554 0.169 0.000 2.755 10 T HA -0.269 4.080 4.350 -0.002 0.000 0.266 10 T C 1.695 176.629 174.700 0.389 0.000 1.041 10 T CA 1.652 63.923 62.100 0.285 0.000 1.147 10 T CB -1.252 67.724 68.868 0.179 0.000 0.847 10 T HN -0.040 nan 8.240 nan 0.000 0.478 11 L N 1.359 122.728 121.223 0.243 0.000 2.007 11 L HA 0.157 4.496 4.340 -0.002 0.000 0.205 11 L C 2.662 179.657 176.870 0.208 0.000 1.073 11 L CA 2.010 56.968 54.840 0.196 0.000 0.744 11 L CB -0.901 41.222 42.059 0.108 0.000 0.898 11 L HN 0.157 nan 8.230 nan 0.000 0.435 12 E N -1.182 119.124 120.200 0.176 0.000 2.273 12 E HA -0.304 4.045 4.350 -0.002 0.000 0.198 12 E C 1.804 178.519 176.600 0.192 0.000 1.002 12 E CA 1.532 58.018 56.400 0.143 0.000 0.828 12 E CB -0.474 29.304 29.700 0.129 0.000 0.747 12 E HN 0.619 nan 8.360 nan 0.000 0.491 13 W N -0.360 120.998 121.300 0.097 0.000 2.444 13 W HA -0.086 4.573 4.660 -0.002 0.000 0.308 13 W C 1.871 178.480 176.519 0.150 0.000 1.183 13 W CA 1.299 58.716 57.345 0.121 0.000 1.340 13 W CB -1.043 28.471 29.460 0.091 0.000 1.138 13 W HN 0.125 nan 8.180 nan 0.000 0.510 14 F N 1.521 121.323 119.950 -0.247 0.000 2.065 14 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 14 F C 2.010 177.634 175.800 -0.294 0.000 1.112 14 F CA 2.498 60.206 58.000 -0.488 0.000 1.212 14 F CB -0.954 37.947 39.000 -0.166 0.000 0.975 14 F HN -0.101 nan 8.300 nan 0.000 0.476 15 L N 0.406 121.389 121.223 -0.400 0.000 2.265 15 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 15 L C 2.603 179.303 176.870 -0.284 0.000 1.117 15 L CA 1.343 55.926 54.840 -0.429 0.000 0.782 15 L CB -1.116 40.843 42.059 -0.167 0.000 0.914 15 L HN 0.404 nan 8.230 nan 0.000 0.441 16 S N -1.965 113.630 115.700 -0.176 0.000 2.481 16 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 16 S C 1.545 176.040 174.600 -0.176 0.000 0.996 16 S CA 0.519 58.651 58.200 -0.114 0.000 0.942 16 S CB -0.467 62.721 63.200 -0.021 0.000 0.768 16 S HN 0.550 nan 8.310 nan 0.000 0.520 17 H N -0.795 118.030 119.070 -0.409 0.000 2.586 17 H HA 0.352 4.908 4.556 -0.001 0.000 0.273 17 H C -0.094 175.044 175.328 -0.315 0.000 0.997 17 H CA -0.459 55.384 56.048 -0.342 0.000 1.177 17 H CB 0.262 29.788 29.762 -0.394 0.000 1.471 17 H HN 0.405 nan 8.280 nan 0.000 0.538 18 C N 0.419 119.560 119.300 -0.265 0.000 2.358 18 C HA 0.213 4.672 4.460 -0.002 0.000 0.354 18 C C 0.629 175.561 174.990 -0.096 0.000 1.183 18 C CA -0.568 58.310 59.018 -0.233 0.000 2.150 18 C CB 1.227 28.721 27.740 -0.411 0.000 2.361 18 C HN 0.561 nan 8.230 nan 0.000 0.535 19 H N 1.187 120.171 119.070 -0.143 0.000 2.556 19 H HA 0.506 5.061 4.556 -0.002 0.000 0.310 19 H C -0.724 174.499 175.328 -0.175 0.000 1.057 19 H CA -0.765 55.193 56.048 -0.151 0.000 1.264 19 H CB 0.326 30.039 29.762 -0.082 0.000 1.404 19 H HN 0.480 nan 8.280 nan 0.000 0.462 20 I N 5.379 125.965 120.570 0.026 0.000 2.474 20 I HA 0.086 4.255 4.170 -0.002 0.000 0.287 20 I C 0.242 176.173 176.117 -0.310 0.000 1.048 20 I CA 0.162 61.425 61.300 -0.062 0.000 1.383 20 I CB 0.675 38.661 38.000 -0.024 0.000 1.412 20 I HN 0.654 nan 8.210 nan 0.000 0.531 21 H N 4.911 123.986 119.070 0.008 0.000 2.865 21 H HA 0.558 5.113 4.556 -0.002 0.000 0.372 21 H C -0.807 174.491 175.328 -0.051 0.000 1.173 21 H CA -0.966 55.025 56.048 -0.094 0.000 1.147 21 H CB 2.116 31.767 29.762 -0.185 0.000 1.805 21 H HN 0.401 nan 8.280 nan 0.000 0.553 22 K N 1.700 122.063 120.400 -0.061 0.000 2.316 22 K HA 0.425 4.744 4.320 -0.002 0.000 0.251 22 K C -1.454 175.028 176.600 -0.198 0.000 0.934 22 K CA -0.658 55.619 56.287 -0.016 0.000 0.802 22 K CB 2.004 34.502 32.500 -0.004 0.000 1.171 22 K HN 0.363 nan 8.250 nan 0.000 0.426 23 Y N 1.928 122.263 120.300 0.058 0.000 2.406 23 Y HA 0.284 4.834 4.550 -0.001 0.000 0.340 23 Y C -2.202 173.711 175.900 0.023 0.000 0.975 23 Y CA -2.432 55.691 58.100 0.040 0.000 1.056 23 Y CB 1.504 39.983 38.460 0.033 0.000 1.210 23 Y HN 0.442 nan 8.280 nan 0.000 0.448 24 P HA 0.075 nan 4.420 nan 0.000 0.274 24 P C -0.139 177.212 177.300 0.084 0.000 1.231 24 P CA -0.311 62.842 63.100 0.089 0.000 0.790 24 P CB 1.285 33.020 31.700 0.059 0.000 0.951 25 S N 1.408 117.137 115.700 0.048 0.000 2.559 25 S HA -0.020 4.449 4.470 -0.002 0.000 0.282 25 S C 0.743 175.355 174.600 0.021 0.000 1.336 25 S CA 0.344 58.559 58.200 0.025 0.000 1.037 25 S CB -0.369 62.834 63.200 0.005 0.000 0.853 25 S HN 0.584 nan 8.310 nan 0.000 0.523 26 K N -1.027 119.375 120.400 0.004 0.000 3.584 26 K HA -0.186 4.133 4.320 -0.002 0.000 0.300 26 K C 0.452 177.054 176.600 0.004 0.000 1.285 26 K CA 1.273 57.557 56.287 -0.005 0.000 1.008 26 K CB -2.579 29.917 32.500 -0.007 0.000 1.271 26 K HN 1.007 nan 8.250 nan 0.000 0.447 27 S N 0.447 116.168 115.700 0.035 0.000 2.600 27 S HA 0.302 4.771 4.470 -0.002 0.000 0.265 27 S C 0.323 174.931 174.600 0.012 0.000 1.325 27 S CA -0.466 57.773 58.200 0.065 0.000 1.002 27 S CB 1.495 64.795 63.200 0.165 0.000 0.921 27 S HN 0.118 nan 8.310 nan 0.000 0.554 28 T N 2.194 116.757 114.554 0.014 0.000 2.767 28 T HA 0.438 4.787 4.350 -0.002 0.000 0.288 28 T C 0.607 175.212 174.700 -0.159 0.000 0.963 28 T CA -0.497 61.550 62.100 -0.088 0.000 1.019 28 T CB 0.949 69.737 68.868 -0.134 0.000 0.923 28 T HN 0.456 nan 8.240 nan 0.000 0.468 29 L N 3.074 124.102 121.223 -0.324 0.000 2.362 29 L HA 0.452 4.791 4.340 -0.002 0.000 0.204 29 L C 0.089 176.731 176.870 -0.380 0.000 1.060 29 L CA 0.818 55.354 54.840 -0.506 0.000 0.827 29 L CB 0.056 41.648 42.059 -0.778 0.000 1.027 29 L HN 0.514 nan 8.230 nan 0.000 0.474 30 I N -1.278 119.063 120.570 -0.383 0.000 2.498 30 I HA 0.254 4.423 4.170 -0.002 0.000 0.290 30 I C -0.521 175.359 176.117 -0.395 0.000 1.032 30 I CA -0.462 60.639 61.300 -0.333 0.000 1.073 30 I CB 1.601 39.376 38.000 -0.375 0.000 1.251 30 I HN 0.029 nan 8.210 nan 0.000 0.426 31 H N 5.291 124.123 119.070 -0.397 0.000 2.519 31 H HA 0.252 4.807 4.556 -0.002 0.000 0.316 31 H C -0.343 174.400 175.328 -0.974 0.000 1.065 31 H CA -0.603 54.922 56.048 -0.871 0.000 1.264 31 H CB 1.449 30.888 29.762 -0.539 0.000 1.413 31 H HN 0.563 nan 8.280 nan 0.000 0.465 32 Q N 1.732 120.614 119.800 -1.531 0.000 2.330 32 Q HA 0.177 4.516 4.340 -0.002 0.000 0.279 32 Q C 0.778 176.468 176.000 -0.517 0.000 1.024 32 Q CA 1.008 56.290 55.803 -0.868 0.000 0.900 32 Q CB 0.359 28.587 28.738 -0.849 0.000 1.221 32 Q HN 1.023 nan 8.270 nan 0.000 0.396 33 G N 2.935 111.577 108.800 -0.263 0.000 2.313 33 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.215 33 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.215 33 G C -0.099 174.732 174.900 -0.114 0.000 1.023 33 G CA 0.097 45.109 45.100 -0.148 0.000 0.626 33 G HN 0.652 nan 8.290 nan 0.000 0.503 34 E N 1.077 121.192 120.200 -0.142 0.000 2.391 34 E HA 0.418 4.767 4.350 -0.002 0.000 0.255 34 E C 0.102 176.668 176.600 -0.056 0.000 1.187 34 E CA -0.384 55.958 56.400 -0.097 0.000 0.941 34 E CB 0.359 29.994 29.700 -0.109 0.000 1.010 34 E HN 0.023 nan 8.360 nan 0.000 0.458 35 K N 0.841 121.219 120.400 -0.037 0.000 2.379 35 K HA 0.209 4.528 4.320 -0.002 0.000 0.284 35 K C -0.657 175.944 176.600 0.001 0.000 1.044 35 K CA -0.154 56.128 56.287 -0.008 0.000 0.974 35 K CB 1.078 33.573 32.500 -0.008 0.000 0.962 35 K HN 0.476 nan 8.250 nan 0.000 0.474 36 A N 3.705 126.557 122.820 0.053 0.000 2.302 36 A HA 0.238 4.557 4.320 -0.002 0.000 0.295 36 A C 0.176 177.782 177.584 0.037 0.000 1.235 36 A CA -0.248 51.844 52.037 0.091 0.000 0.876 36 A CB 0.055 19.203 19.000 0.247 0.000 1.133 36 A HN 0.800 nan 8.150 nan 0.000 0.533 37 E N 1.150 121.119 120.200 -0.384 0.000 2.753 37 E HA 0.119 4.468 4.350 -0.002 0.000 0.218 37 E C -0.765 175.181 176.600 -1.091 0.000 0.956 37 E CA 0.068 56.085 56.400 -0.639 0.000 1.244 37 E CB 1.242 30.820 29.700 -0.205 0.000 1.114 37 E HN 0.574 nan 8.360 nan 0.000 0.530 38 T N 1.079 114.959 114.554 -1.123 0.000 2.912 38 T HA 0.441 4.790 4.350 -0.002 0.000 0.299 38 T C -1.432 173.020 174.700 -0.414 0.000 1.052 38 T CA -0.596 61.090 62.100 -0.690 0.000 0.996 38 T CB 2.116 70.729 68.868 -0.424 0.000 1.070 38 T HN -0.062 nan 8.240 nan 0.000 0.465 39 L N 3.007 124.106 121.223 -0.207 0.000 2.325 39 L HA 0.684 5.023 4.340 -0.002 0.000 0.278 39 L C -1.680 175.182 176.870 -0.014 0.000 1.023 39 L CA -0.577 54.302 54.840 0.064 0.000 0.811 39 L CB 0.589 42.608 42.059 -0.065 0.000 1.249 39 L HN 0.601 nan 8.230 nan 0.000 0.431 40 Y N 4.056 124.462 120.300 0.177 0.000 2.468 40 Y HA 0.512 5.061 4.550 -0.002 0.000 0.342 40 Y C -1.159 174.916 175.900 0.291 0.000 1.021 40 Y CA -0.373 57.840 58.100 0.190 0.000 1.079 40 Y CB 1.731 40.240 38.460 0.082 0.000 1.226 40 Y HN 0.531 nan 8.280 nan 0.000 0.460 41 Y N 3.118 123.559 120.300 0.236 0.000 2.331 41 Y HA 0.531 5.080 4.550 -0.002 0.000 0.326 41 Y C -1.170 174.752 175.900 0.036 0.000 1.020 41 Y CA -1.140 56.978 58.100 0.029 0.000 1.136 41 Y CB 0.800 39.289 38.460 0.049 0.000 1.157 41 Y HN 0.571 nan 8.280 nan 0.000 0.444 42 I N 7.599 127.882 120.570 -0.479 0.000 2.421 42 I HA 0.025 4.194 4.170 -0.002 0.000 0.291 42 I C 0.594 176.538 176.117 -0.289 0.000 1.089 42 I CA 0.098 61.235 61.300 -0.271 0.000 1.354 42 I CB 0.855 38.718 38.000 -0.228 0.000 1.413 42 I HN 0.634 nan 8.210 nan 0.000 0.513 43 V N 5.608 125.536 119.914 0.022 0.000 2.535 43 V HA -0.000 4.119 4.120 -0.002 0.000 0.246 43 V C 0.769 176.896 176.094 0.056 0.000 1.045 43 V CA 1.189 63.567 62.300 0.129 0.000 1.058 43 V CB -0.348 31.579 31.823 0.174 0.000 0.689 43 V HN 0.723 nan 8.190 nan 0.000 0.461 44 K N -0.999 119.422 120.400 0.034 0.000 2.557 44 K HA 0.518 4.837 4.320 -0.002 0.000 0.257 44 K C -0.448 176.161 176.600 0.014 0.000 0.933 44 K CA 0.341 56.642 56.287 0.022 0.000 0.820 44 K CB 1.780 34.302 32.500 0.038 0.000 1.330 44 K HN 0.353 nan 8.250 nan 0.000 0.432 45 G N 1.120 109.917 108.800 -0.005 0.000 2.498 45 G HA2 0.024 3.983 3.960 -0.002 0.000 0.651 45 G HA3 0.024 3.983 3.960 -0.002 0.000 0.651 45 G C -1.388 173.491 174.900 -0.035 0.000 1.284 45 G CA -0.361 44.732 45.100 -0.012 0.000 0.950 45 G HN 1.121 nan 8.290 nan 0.000 0.511 46 S N -1.692 113.982 115.700 -0.043 0.000 2.564 46 S HA 0.953 5.422 4.470 -0.002 0.000 0.274 46 S C -0.200 174.368 174.600 -0.053 0.000 1.124 46 S CA 0.245 58.412 58.200 -0.055 0.000 0.869 46 S CB 1.882 65.036 63.200 -0.077 0.000 1.105 46 S HN 2.397 nan 8.310 nan 0.000 0.472 47 V N -1.881 118.013 119.914 -0.033 0.000 3.164 47 V HA 1.056 5.175 4.120 -0.002 0.000 0.313 47 V C -0.367 175.772 176.094 0.075 0.000 1.188 47 V CA -0.968 61.319 62.300 -0.021 0.000 1.058 47 V CB 1.135 32.916 31.823 -0.070 0.000 1.110 47 V HN 1.677 nan 8.190 nan 0.000 0.453 48 A N 0.690 123.562 122.820 0.086 0.000 2.343 48 A HA 0.813 5.132 4.320 -0.002 0.000 0.308 48 A C -0.784 176.832 177.584 0.054 0.000 1.092 48 A CA -0.625 51.517 52.037 0.176 0.000 0.751 48 A CB 1.492 20.629 19.000 0.229 0.000 1.203 48 A HN 1.239 nan 8.150 nan 0.000 0.452 49 V N 3.642 123.566 119.914 0.018 0.000 2.432 49 V HA 0.569 4.688 4.120 -0.002 0.000 0.275 49 V C -0.244 175.849 176.094 -0.002 0.000 1.043 49 V CA -0.072 62.227 62.300 -0.001 0.000 0.925 49 V CB 0.412 32.223 31.823 -0.020 0.000 0.985 49 V HN 0.927 nan 8.190 nan 0.000 0.466 50 L N 5.006 126.261 121.223 0.052 0.000 2.465 50 L HA 0.843 5.182 4.340 -0.002 0.000 0.257 50 L C -0.720 176.235 176.870 0.141 0.000 0.988 50 L CA -0.790 54.080 54.840 0.050 0.000 0.827 50 L CB 2.124 44.188 42.059 0.009 0.000 1.397 50 L HN 0.598 nan 8.230 nan 0.000 0.410 51 I N -1.296 119.333 120.570 0.098 0.000 2.603 51 I HA 0.725 4.894 4.170 -0.002 0.000 0.300 51 I C -0.789 175.386 176.117 0.096 0.000 1.017 51 I CA -0.818 60.577 61.300 0.159 0.000 1.098 51 I CB 2.041 40.096 38.000 0.091 0.000 1.279 51 I HN 0.672 nan 8.210 nan 0.000 0.437 52 K N 2.703 123.185 120.400 0.136 0.000 2.208 52 K HA 0.363 4.682 4.320 -0.002 0.000 0.247 52 K C -0.946 175.685 176.600 0.052 0.000 0.953 52 K CA -0.771 55.542 56.287 0.042 0.000 0.837 52 K CB 1.502 33.996 32.500 -0.011 0.000 1.131 52 K HN 0.754 nan 8.250 nan 0.000 0.431 53 D N 0.482 120.891 120.400 0.016 0.000 2.529 53 D HA -0.038 4.601 4.640 -0.002 0.000 0.273 53 D C 0.927 177.240 176.300 0.021 0.000 1.197 53 D CA -0.339 53.672 54.000 0.017 0.000 1.070 53 D CB 0.485 41.285 40.800 0.001 0.000 1.134 53 D HN 0.597 nan 8.370 nan 0.000 0.590 54 E N 0.419 120.630 120.200 0.018 0.000 2.118 54 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 54 E C 0.912 177.519 176.600 0.010 0.000 0.992 54 E CA 1.466 57.878 56.400 0.019 0.000 0.804 54 E CB -0.593 29.116 29.700 0.014 0.000 0.741 54 E HN 0.722 nan 8.360 nan 0.000 0.458 55 E N -0.011 120.188 120.200 -0.000 0.000 2.489 55 E HA 0.242 4.591 4.350 -0.002 0.000 0.193 55 E C 0.982 177.569 176.600 -0.022 0.000 1.057 55 E CA 0.411 56.806 56.400 -0.009 0.000 0.866 55 E CB 0.426 30.119 29.700 -0.011 0.000 0.916 55 E HN 0.524 nan 8.360 nan 0.000 0.500 56 G N 1.482 110.266 108.800 -0.026 0.000 2.195 56 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.224 56 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.224 56 G C 0.177 175.034 174.900 -0.072 0.000 0.990 56 G CA -0.337 44.728 45.100 -0.057 0.000 0.639 56 G HN 0.175 nan 8.290 nan 0.000 0.514 57 K N 1.334 121.705 120.400 -0.048 0.000 2.484 57 K HA 0.295 4.614 4.320 -0.002 0.000 0.280 57 K C 0.268 176.835 176.600 -0.056 0.000 1.013 57 K CA 0.570 56.828 56.287 -0.048 0.000 1.029 57 K CB 0.414 32.895 32.500 -0.032 0.000 0.902 57 K HN 0.485 nan 8.250 nan 0.000 0.481 58 E N 2.049 122.210 120.200 -0.066 0.000 2.204 58 E HA 0.271 4.620 4.350 -0.002 0.000 0.276 58 E C -0.572 175.998 176.600 -0.049 0.000 0.974 58 E CA -0.653 55.705 56.400 -0.069 0.000 0.815 58 E CB 1.281 30.922 29.700 -0.098 0.000 1.119 58 E HN 0.164 nan 8.360 nan 0.000 0.393 59 M N 3.798 123.374 119.600 -0.039 0.000 2.142 59 M HA 0.379 4.858 4.480 -0.002 0.000 0.299 59 M C -1.352 174.916 176.300 -0.053 0.000 0.960 59 M CA -0.655 54.619 55.300 -0.042 0.000 0.920 59 M CB 1.029 33.611 32.600 -0.032 0.000 1.541 59 M HN 0.552 nan 8.290 nan 0.000 0.429 60 I N 5.343 125.863 120.570 -0.082 0.000 2.396 60 I HA 0.044 4.213 4.170 -0.002 0.000 0.289 60 I C 1.064 177.088 176.117 -0.154 0.000 1.056 60 I CA -0.062 61.160 61.300 -0.130 0.000 1.365 60 I CB 0.827 38.708 38.000 -0.198 0.000 1.407 60 I HN 0.700 nan 8.210 nan 0.000 0.509 61 L N 4.221 125.366 121.223 -0.130 0.000 2.298 61 L HA 0.142 4.481 4.340 -0.002 0.000 0.209 61 L C 0.843 177.621 176.870 -0.154 0.000 1.084 61 L CA 0.645 55.416 54.840 -0.114 0.000 0.816 61 L CB 0.196 42.217 42.059 -0.064 0.000 0.967 61 L HN 0.717 nan 8.230 nan 0.000 0.460 62 S N -2.338 113.239 115.700 -0.205 0.000 2.622 62 S HA 0.397 4.866 4.470 -0.002 0.000 0.275 62 S C -1.927 172.555 174.600 -0.197 0.000 1.112 62 S CA -0.664 57.407 58.200 -0.215 0.000 0.837 62 S CB 0.710 63.858 63.200 -0.086 0.000 1.082 62 S HN -0.047 nan 8.310 nan 0.000 0.456 63 Y N 1.893 122.179 120.300 -0.023 0.000 2.360 63 Y HA 0.715 5.264 4.550 -0.001 0.000 0.337 63 Y C 0.143 176.024 175.900 -0.031 0.000 1.039 63 Y CA -0.935 57.147 58.100 -0.029 0.000 1.109 63 Y CB 1.311 39.755 38.460 -0.027 0.000 1.201 63 Y HN 0.572 nan 8.280 nan 0.000 0.458 64 L N 3.735 125.035 121.223 0.129 0.000 2.370 64 L HA 0.580 4.919 4.340 -0.002 0.000 0.266 64 L C -0.383 176.489 176.870 0.003 0.000 1.002 64 L CA -0.722 54.143 54.840 0.041 0.000 0.818 64 L CB 2.040 44.103 42.059 0.006 0.000 1.325 64 L HN 0.696 nan 8.230 nan 0.000 0.418 65 N N 0.109 118.791 118.700 -0.029 0.000 3.379 65 N HA 0.209 4.948 4.740 -0.002 0.000 0.350 65 N C -1.126 174.318 175.510 -0.110 0.000 1.553 65 N CA -0.825 52.192 53.050 -0.055 0.000 0.712 65 N CB 0.811 39.278 38.487 -0.034 0.000 1.880 65 N HN 0.520 nan 8.380 nan 0.000 0.648 66 Q N -0.071 119.672 119.800 -0.095 0.000 2.304 66 Q HA 0.175 4.514 4.340 -0.002 0.000 0.301 66 Q C 0.728 176.626 176.000 -0.171 0.000 1.063 66 Q CA 1.407 57.135 55.803 -0.125 0.000 0.947 66 Q CB 0.002 28.710 28.738 -0.050 0.000 1.201 66 Q HN 0.859 nan 8.270 nan 0.000 0.389 67 G N 3.426 112.021 108.800 -0.342 0.000 2.225 67 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.254 67 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.254 67 G C -0.370 174.249 174.900 -0.468 0.000 0.988 67 G CA 0.159 45.071 45.100 -0.315 0.000 0.625 67 G HN 0.696 nan 8.290 nan 0.000 0.527 68 D N 0.128 120.269 120.400 -0.431 0.000 2.264 68 D HA 0.557 5.196 4.640 -0.002 0.000 0.249 68 D C 0.090 176.172 176.300 -0.363 0.000 1.070 68 D CA -0.049 53.797 54.000 -0.257 0.000 0.912 68 D CB 0.761 41.497 40.800 -0.107 0.000 1.193 68 D HN 0.104 nan 8.370 nan 0.000 0.427 69 F N 0.964 120.879 119.950 -0.058 0.000 2.385 69 F HA 0.396 4.923 4.527 -0.001 0.000 0.336 69 F C 0.704 176.528 175.800 0.039 0.000 1.100 69 F CA -0.524 57.501 58.000 0.042 0.000 1.116 69 F CB 0.897 39.950 39.000 0.088 0.000 1.166 69 F HN 0.014 nan 8.300 nan 0.000 0.511 70 I N 0.886 121.638 120.570 0.304 0.000 2.785 70 I HA 0.574 4.743 4.170 -0.002 0.000 0.302 70 I C 0.602 176.866 176.117 0.246 0.000 1.069 70 I CA -1.188 60.215 61.300 0.170 0.000 1.045 70 I CB 1.824 39.823 38.000 -0.002 0.000 1.236 70 I HN 0.720 nan 8.210 nan 0.000 0.429 71 G N 2.810 111.692 108.800 0.137 0.000 2.198 71 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.257 71 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.257 71 G C 0.365 175.425 174.900 0.266 0.000 1.042 71 G CA 0.625 45.849 45.100 0.207 0.000 0.791 71 G HN 0.830 nan 8.290 nan 0.000 0.502 72 E N 0.217 120.523 120.200 0.177 0.000 2.051 72 E HA 0.097 4.446 4.350 -0.002 0.000 0.189 72 E C 2.597 179.277 176.600 0.132 0.000 0.979 72 E CA 0.873 57.347 56.400 0.122 0.000 0.803 72 E CB -0.392 29.373 29.700 0.109 0.000 0.761 72 E HN 0.534 nan 8.360 nan 0.000 0.451 73 L N 0.922 122.231 121.223 0.143 0.000 2.468 73 L HA -0.176 4.163 4.340 -0.002 0.000 0.225 73 L C 2.083 179.025 176.870 0.120 0.000 1.139 73 L CA 1.235 56.157 54.840 0.137 0.000 0.792 73 L CB -0.844 41.264 42.059 0.081 0.000 0.916 73 L HN 0.311 nan 8.230 nan 0.000 0.446 74 G N -0.318 108.542 108.800 0.100 0.000 2.510 74 G HA2 -0.135 3.825 3.960 -0.002 0.000 0.212 74 G HA3 -0.135 3.825 3.960 -0.002 0.000 0.212 74 G C 1.458 176.156 174.900 -0.336 0.000 1.151 74 G CA 0.048 45.186 45.100 0.062 0.000 0.817 74 G HN 0.172 nan 8.290 nan 0.000 0.534 75 L N 0.479 121.140 121.223 -0.936 0.000 2.123 75 L HA -0.120 4.220 4.340 -0.002 0.000 0.217 75 L C 2.080 178.443 176.870 -0.845 0.000 1.081 75 L CA 1.701 55.741 54.840 -1.333 0.000 0.772 75 L CB -0.599 40.742 42.059 -1.195 0.000 0.890 75 L HN 0.248 nan 8.230 nan 0.000 0.437 76 F N -0.728 119.082 119.950 -0.234 0.000 2.811 76 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 76 F C 1.003 176.751 175.800 -0.086 0.000 1.151 76 F CA 0.387 58.311 58.000 -0.126 0.000 1.412 76 F CB -0.116 38.832 39.000 -0.087 0.000 1.113 76 F HN 0.221 nan 8.300 nan 0.000 0.579 77 E N -0.012 120.188 120.200 0.001 0.000 2.388 77 E HA 0.121 4.470 4.350 -0.002 0.000 0.282 77 E C -1.003 175.606 176.600 0.015 0.000 1.026 77 E CA -0.696 55.718 56.400 0.024 0.000 0.820 77 E CB 1.221 30.954 29.700 0.055 0.000 1.226 77 E HN -0.190 nan 8.360 nan 0.000 0.432 78 E N 0.776 120.991 120.200 0.024 0.000 2.398 78 E HA 0.256 4.606 4.350 -0.002 0.000 0.263 78 E C 0.702 177.327 176.600 0.041 0.000 1.046 78 E CA 1.223 57.645 56.400 0.037 0.000 0.908 78 E CB 0.981 30.700 29.700 0.031 0.000 0.963 78 E HN 0.853 nan 8.360 nan 0.000 0.431 79 G N 2.309 111.139 108.800 0.050 0.000 2.179 79 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 79 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 79 G C 0.188 175.114 174.900 0.043 0.000 1.010 79 G CA 0.236 45.361 45.100 0.042 0.000 0.736 79 G HN 0.393 nan 8.290 nan 0.000 0.513 80 Q N 0.090 119.927 119.800 0.061 0.000 2.299 80 Q HA 0.434 4.773 4.340 -0.002 0.000 0.246 80 Q C 0.383 176.417 176.000 0.057 0.000 0.935 80 Q CA 0.118 55.956 55.803 0.058 0.000 0.887 80 Q CB 1.175 29.955 28.738 0.071 0.000 1.223 80 Q HN 0.679 nan 8.270 nan 0.000 0.439 81 E N 1.209 121.427 120.200 0.030 0.000 2.222 81 E HA 0.327 4.676 4.350 -0.002 0.000 0.267 81 E C -0.555 176.042 176.600 -0.004 0.000 0.963 81 E CA -1.036 55.367 56.400 0.004 0.000 0.837 81 E CB 1.152 30.841 29.700 -0.019 0.000 1.183 81 E HN 0.128 nan 8.360 nan 0.000 0.403 82 R N 1.053 121.529 120.500 -0.040 0.000 2.538 82 R HA -0.016 4.323 4.340 -0.002 0.000 0.282 82 R C 0.987 177.236 176.300 -0.085 0.000 1.009 82 R CA 0.185 56.245 56.100 -0.066 0.000 1.063 82 R CB 0.165 30.381 30.300 -0.141 0.000 0.945 82 R HN 0.686 nan 8.270 nan 0.000 0.414 83 S N 0.808 116.477 115.700 -0.052 0.000 2.489 83 S HA 0.181 4.650 4.470 -0.002 0.000 0.228 83 S C 0.749 175.316 174.600 -0.055 0.000 0.995 83 S CA 0.350 58.526 58.200 -0.041 0.000 0.934 83 S CB 0.325 63.518 63.200 -0.012 0.000 0.771 83 S HN 0.723 nan 8.310 nan 0.000 0.522 84 A N -0.457 122.306 122.820 -0.095 0.000 2.581 84 A HA 0.626 4.945 4.320 -0.002 0.000 0.290 84 A C -1.924 175.566 177.584 -0.156 0.000 1.119 84 A CA -1.148 50.850 52.037 -0.066 0.000 0.670 84 A CB 0.001 19.005 19.000 0.008 0.000 1.280 84 A HN 0.368 nan 8.150 nan 0.000 0.425 85 W N -0.153 121.103 121.300 -0.072 0.000 2.381 85 W HA 0.565 5.224 4.660 -0.002 0.000 0.329 85 W C -0.377 176.059 176.519 -0.138 0.000 1.157 85 W CA -0.062 57.216 57.345 -0.112 0.000 1.240 85 W CB 1.633 31.031 29.460 -0.102 0.000 1.199 85 W HN 0.386 nan 8.180 nan 0.000 0.579 86 V N 3.566 123.503 119.914 0.038 0.000 2.482 86 V HA 0.462 4.581 4.120 -0.002 0.000 0.295 86 V C -0.361 175.681 176.094 -0.087 0.000 1.026 86 V CA -1.273 60.986 62.300 -0.068 0.000 0.856 86 V CB 1.317 33.018 31.823 -0.203 0.000 1.001 86 V HN 0.534 nan 8.190 nan 0.000 0.424 87 R N 3.119 123.589 120.500 -0.051 0.000 2.562 87 R HA 0.820 5.159 4.340 -0.002 0.000 0.298 87 R C -0.173 176.086 176.300 -0.068 0.000 0.961 87 R CA -0.436 55.627 56.100 -0.062 0.000 0.881 87 R CB 1.894 32.174 30.300 -0.033 0.000 1.159 87 R HN 0.828 nan 8.270 nan 0.000 0.450 88 A N 3.320 126.093 122.820 -0.079 0.000 2.401 88 A HA 0.222 4.541 4.320 -0.002 0.000 0.259 88 A C 0.288 177.851 177.584 -0.035 0.000 1.103 88 A CA -0.237 51.765 52.037 -0.060 0.000 0.789 88 A CB 0.710 19.689 19.000 -0.035 0.000 1.035 88 A HN 0.944 nan 8.150 nan 0.000 0.491 89 K N 0.304 120.678 120.400 -0.044 0.000 2.121 89 K HA 0.035 4.354 4.320 -0.002 0.000 0.203 89 K C 0.949 177.520 176.600 -0.049 0.000 1.041 89 K CA 1.552 57.802 56.287 -0.061 0.000 0.969 89 K CB -0.001 32.428 32.500 -0.119 0.000 0.799 89 K HN 0.903 nan 8.250 nan 0.000 0.456 90 T N -1.600 112.929 114.554 -0.042 0.000 2.938 90 T HA 0.636 4.985 4.350 -0.002 0.000 0.285 90 T C -0.094 174.609 174.700 0.005 0.000 1.028 90 T CA -1.061 61.025 62.100 -0.023 0.000 1.005 90 T CB 1.701 70.551 68.868 -0.030 0.000 1.157 90 T HN 0.106 nan 8.240 nan 0.000 0.550 91 A N -0.127 122.705 122.820 0.019 0.000 2.445 91 A HA 0.543 4.863 4.320 -0.002 0.000 0.242 91 A C 0.251 177.871 177.584 0.060 0.000 1.075 91 A CA -0.625 51.441 52.037 0.049 0.000 0.777 91 A CB -0.766 18.259 19.000 0.042 0.000 1.013 91 A HN 1.005 nan 8.150 nan 0.000 0.493 92 C N 0.689 120.055 119.300 0.111 0.000 2.707 92 C HA 0.665 5.124 4.460 -0.002 0.000 0.313 92 C C 0.068 175.160 174.990 0.170 0.000 1.209 92 C CA -0.573 58.516 59.018 0.118 0.000 1.635 92 C CB 1.395 29.195 27.740 0.100 0.000 2.206 92 C HN 0.933 nan 8.230 nan 0.000 0.485 93 E N 1.375 121.655 120.200 0.132 0.000 2.145 93 E HA 0.617 4.966 4.350 -0.002 0.000 0.262 93 E C -1.468 175.233 176.600 0.168 0.000 0.883 93 E CA -0.125 56.357 56.400 0.138 0.000 0.748 93 E CB 0.953 30.706 29.700 0.088 0.000 1.140 93 E HN 0.546 nan 8.360 nan 0.000 0.417 94 V N 2.728 122.791 119.914 0.248 0.000 2.555 94 V HA 0.630 4.749 4.120 -0.002 0.000 0.302 94 V C -0.055 176.192 176.094 0.255 0.000 1.038 94 V CA -0.945 61.518 62.300 0.272 0.000 0.887 94 V CB 1.598 33.647 31.823 0.376 0.000 0.991 94 V HN 0.781 nan 8.190 nan 0.000 0.434 95 A N 3.826 126.790 122.820 0.240 0.000 2.289 95 A HA 0.718 5.037 4.320 -0.002 0.000 0.298 95 A C -0.127 177.527 177.584 0.115 0.000 1.208 95 A CA -0.406 51.719 52.037 0.146 0.000 0.845 95 A CB 0.295 19.358 19.000 0.106 0.000 1.125 95 A HN 0.880 nan 8.150 nan 0.000 0.517 96 E N 0.963 121.184 120.200 0.034 0.000 2.227 96 E HA 0.719 5.068 4.350 -0.002 0.000 0.268 96 E C -1.347 175.199 176.600 -0.089 0.000 0.907 96 E CA -0.490 55.843 56.400 -0.112 0.000 0.786 96 E CB 2.581 32.178 29.700 -0.172 0.000 1.191 96 E HN 0.626 nan 8.360 nan 0.000 0.411 97 I N 1.285 121.779 120.570 -0.126 0.000 2.743 97 I HA 0.145 4.314 4.170 -0.002 0.000 0.292 97 I C -0.595 175.490 176.117 -0.052 0.000 1.343 97 I CA -0.410 60.869 61.300 -0.035 0.000 1.038 97 I CB 1.878 39.915 38.000 0.062 0.000 1.311 97 I HN 0.687 nan 8.210 nan 0.000 0.426 98 S N 5.282 120.973 115.700 -0.015 0.000 2.589 98 S HA 0.189 4.658 4.470 -0.002 0.000 0.265 98 S C 0.836 175.511 174.600 0.125 0.000 1.342 98 S CA -0.063 58.110 58.200 -0.044 0.000 1.005 98 S CB 0.659 63.854 63.200 -0.008 0.000 0.909 98 S HN 0.572 nan 8.310 nan 0.000 0.555 99 Y N 1.231 121.560 120.300 0.047 0.000 2.145 99 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 99 Y C 2.540 178.506 175.900 0.110 0.000 1.145 99 Y CA 1.305 59.451 58.100 0.077 0.000 1.148 99 Y CB -1.083 37.387 38.460 0.016 0.000 0.981 99 Y HN 0.839 nan 8.280 nan 0.000 0.507 100 K N 0.709 121.252 120.400 0.239 0.000 2.000 100 K HA -0.343 3.976 4.320 -0.002 0.000 0.218 100 K C 2.255 178.932 176.600 0.129 0.000 1.053 100 K CA 2.487 58.858 56.287 0.140 0.000 0.946 100 K CB -0.241 32.314 32.500 0.093 0.000 0.723 100 K HN 0.048 nan 8.250 nan 0.000 0.446 101 K N 0.126 120.605 120.400 0.132 0.000 2.113 101 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 101 K C 1.900 178.594 176.600 0.157 0.000 1.047 101 K CA 1.667 58.028 56.287 0.123 0.000 0.928 101 K CB -0.522 32.045 32.500 0.111 0.000 0.716 101 K HN 0.281 nan 8.250 nan 0.000 0.446 102 F N 1.244 121.239 119.950 0.075 0.000 2.206 102 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 102 F C 1.732 177.551 175.800 0.032 0.000 1.090 102 F CA 1.219 59.267 58.000 0.081 0.000 1.323 102 F CB -0.010 39.067 39.000 0.128 0.000 1.028 102 F HN -0.025 nan 8.300 nan 0.000 0.492 103 R N -0.052 120.445 120.500 -0.005 0.000 2.152 103 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 103 R C 2.091 178.318 176.300 -0.121 0.000 1.117 103 R CA 1.429 57.460 56.100 -0.115 0.000 0.981 103 R CB -0.619 29.664 30.300 -0.029 0.000 0.870 103 R HN 0.468 nan 8.270 nan 0.000 0.451 104 Q N 0.566 120.333 119.800 -0.055 0.000 2.046 104 Q HA -0.041 4.298 4.340 -0.002 0.000 0.200 104 Q C 2.266 178.248 176.000 -0.030 0.000 0.975 104 Q CA 1.083 56.875 55.803 -0.018 0.000 0.836 104 Q CB -0.031 28.727 28.738 0.033 0.000 0.896 104 Q HN 0.313 nan 8.270 nan 0.000 0.428 105 L N 0.284 121.455 121.223 -0.087 0.000 2.131 105 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 105 L C 2.239 179.079 176.870 -0.050 0.000 1.092 105 L CA 0.798 55.621 54.840 -0.028 0.000 0.759 105 L CB -0.457 41.480 42.059 -0.203 0.000 0.903 105 L HN 0.280 nan 8.230 nan 0.000 0.435 106 I N -0.364 120.028 120.570 -0.296 0.000 2.226 106 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 106 I C 2.588 178.642 176.117 -0.105 0.000 1.100 106 I CA 1.342 62.483 61.300 -0.264 0.000 1.374 106 I CB -0.270 37.514 38.000 -0.360 0.000 1.057 106 I HN 0.353 nan 8.210 nan 0.000 0.413 107 Q N 0.122 119.875 119.800 -0.078 0.000 2.226 107 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 107 Q C 1.710 177.699 176.000 -0.017 0.000 0.975 107 Q CA 1.474 57.255 55.803 -0.037 0.000 0.866 107 Q CB -0.017 28.706 28.738 -0.025 0.000 0.915 107 Q HN 0.581 nan 8.270 nan 0.000 0.440 108 V N -1.942 117.979 119.914 0.013 0.000 3.252 108 V HA 0.315 4.434 4.120 -0.002 0.000 0.350 108 V C -0.299 175.752 176.094 -0.072 0.000 1.329 108 V CA 0.041 62.339 62.300 -0.002 0.000 1.258 108 V CB -0.722 31.136 31.823 0.058 0.000 1.208 108 V HN 0.425 nan 8.190 nan 0.000 0.462 109 N N 0.832 119.501 118.700 -0.051 0.000 4.385 109 N HA 0.016 4.755 4.740 -0.002 0.000 0.119 109 N C -2.623 172.874 175.510 -0.021 0.000 1.201 109 N CA 0.305 53.309 53.050 -0.076 0.000 1.757 109 N CB 0.764 39.138 38.487 -0.188 0.000 1.617 109 N HN 0.196 nan 8.380 nan 0.000 0.803 110 P HA -0.028 nan 4.420 nan 0.000 0.244 110 P C 0.436 177.728 177.300 -0.013 0.000 1.211 110 P CA 0.724 63.803 63.100 -0.036 0.000 0.760 110 P CB 0.258 31.940 31.700 -0.029 0.000 0.961 111 D N -0.141 120.259 120.400 -0.000 0.000 2.219 111 D HA -0.130 4.509 4.640 -0.002 0.000 0.205 111 D C 1.666 177.993 176.300 0.044 0.000 0.970 111 D CA 0.446 54.458 54.000 0.020 0.000 0.851 111 D CB -0.517 40.293 40.800 0.016 0.000 0.943 111 D HN -0.004 nan 8.370 nan 0.000 0.488 112 I N 0.254 120.854 120.570 0.050 0.000 2.676 112 I HA -0.050 4.119 4.170 -0.002 0.000 0.259 112 I C 1.734 177.869 176.117 0.030 0.000 1.194 112 I CA 0.757 62.092 61.300 0.058 0.000 1.473 112 I CB -0.063 37.972 38.000 0.058 0.000 1.096 112 I HN 0.163 nan 8.210 nan 0.000 0.443 113 L N -0.941 120.282 121.223 0.001 0.000 2.209 113 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 113 L C 2.306 179.201 176.870 0.043 0.000 1.094 113 L CA 0.866 55.724 54.840 0.030 0.000 0.790 113 L CB -0.113 41.954 42.059 0.013 0.000 0.932 113 L HN 0.301 nan 8.230 nan 0.000 0.447 114 M N 0.036 119.658 119.600 0.036 0.000 2.117 114 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 114 M C 2.278 178.611 176.300 0.055 0.000 1.065 114 M CA 1.813 57.137 55.300 0.039 0.000 1.114 114 M CB -0.390 32.231 32.600 0.035 0.000 1.361 114 M HN 0.030 nan 8.290 nan 0.000 0.408 115 R N -0.416 120.132 120.500 0.080 0.000 2.115 115 R HA -0.084 4.255 4.340 -0.002 0.000 0.226 115 R C 2.090 178.471 176.300 0.135 0.000 1.100 115 R CA 0.944 57.126 56.100 0.137 0.000 0.980 115 R CB -0.355 30.075 30.300 0.216 0.000 0.875 115 R HN 0.420 nan 8.270 nan 0.000 0.445 116 L N 0.408 121.632 121.223 0.002 0.000 2.005 116 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 116 L C 1.757 178.630 176.870 0.005 0.000 1.072 116 L CA 1.979 56.730 54.840 -0.149 0.000 0.744 116 L CB -0.982 40.916 42.059 -0.268 0.000 0.895 116 L HN 0.183 nan 8.230 nan 0.000 0.433 117 S N 0.407 116.124 115.700 0.027 0.000 2.383 117 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 117 S C 2.102 176.711 174.600 0.014 0.000 1.030 117 S CA 1.165 59.370 58.200 0.008 0.000 1.002 117 S CB -0.366 62.834 63.200 -0.000 0.000 0.829 117 S HN 0.650 nan 8.310 nan 0.000 0.467 118 A N 1.574 124.418 122.820 0.041 0.000 1.902 118 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 118 A C 2.146 179.763 177.584 0.055 0.000 1.181 118 A CA 1.355 53.420 52.037 0.047 0.000 0.623 118 A CB -0.537 18.503 19.000 0.067 0.000 0.818 118 A HN 0.568 nan 8.150 nan 0.000 0.443 119 Q N -1.015 118.835 119.800 0.084 0.000 2.123 119 Q HA -0.073 4.266 4.340 -0.002 0.000 0.199 119 Q C 2.227 178.260 176.000 0.056 0.000 0.966 119 Q CA 1.344 57.202 55.803 0.093 0.000 0.845 119 Q CB -0.297 28.539 28.738 0.163 0.000 0.907 119 Q HN 0.707 nan 8.270 nan 0.000 0.439 120 M N 0.499 120.122 119.600 0.037 0.000 2.067 120 M HA -0.167 4.312 4.480 -0.002 0.000 0.260 120 M C 2.493 178.788 176.300 -0.008 0.000 1.069 120 M CA 1.544 56.848 55.300 0.007 0.000 1.117 120 M CB -0.553 32.030 32.600 -0.029 0.000 1.334 120 M HN 0.238 nan 8.290 nan 0.000 0.407 121 A N 0.616 123.429 122.820 -0.012 0.000 1.892 121 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 121 A C 2.082 179.664 177.584 -0.004 0.000 1.188 121 A CA 2.392 54.420 52.037 -0.015 0.000 0.631 121 A CB -0.758 18.236 19.000 -0.011 0.000 0.822 121 A HN 0.420 nan 8.150 nan 0.000 0.447 122 R N 0.166 120.672 120.500 0.010 0.000 2.083 122 R HA -0.110 4.229 4.340 -0.002 0.000 0.237 122 R C 2.160 178.464 176.300 0.007 0.000 1.137 122 R CA 2.140 58.248 56.100 0.013 0.000 0.951 122 R CB -0.712 29.603 30.300 0.026 0.000 0.851 122 R HN 0.583 nan 8.270 nan 0.000 0.434 123 R N -0.319 120.186 120.500 0.008 0.000 2.096 123 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 123 R C 2.110 178.403 176.300 -0.012 0.000 1.127 123 R CA 1.318 57.418 56.100 0.000 0.000 0.968 123 R CB -0.568 29.736 30.300 0.006 0.000 0.861 123 R HN 0.163 nan 8.270 nan 0.000 0.440 124 L N 1.458 122.671 121.223 -0.016 0.000 2.056 124 L HA -0.173 4.167 4.340 -0.002 0.000 0.207 124 L C 2.017 178.875 176.870 -0.020 0.000 1.078 124 L CA 1.751 56.577 54.840 -0.023 0.000 0.749 124 L CB -0.602 41.439 42.059 -0.029 0.000 0.901 124 L HN 0.162 nan 8.230 nan 0.000 0.433 125 Q N -1.427 118.365 119.800 -0.013 0.000 2.030 125 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 125 Q C 2.139 178.132 176.000 -0.012 0.000 0.986 125 Q CA 2.063 57.861 55.803 -0.009 0.000 0.843 125 Q CB -0.356 28.381 28.738 -0.002 0.000 0.904 125 Q HN 0.403 nan 8.270 nan 0.000 0.420 126 V N 0.483 120.390 119.914 -0.012 0.000 2.343 126 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 126 V C 2.135 178.211 176.094 -0.029 0.000 1.051 126 V CA 2.153 64.443 62.300 -0.017 0.000 1.036 126 V CB -0.750 31.064 31.823 -0.015 0.000 0.654 126 V HN 0.441 nan 8.190 nan 0.000 0.451 127 T N -0.536 113.999 114.554 -0.031 0.000 2.904 127 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 127 T C 2.126 176.799 174.700 -0.046 0.000 1.059 127 T CA 1.552 63.627 62.100 -0.041 0.000 1.137 127 T CB -0.150 68.695 68.868 -0.038 0.000 0.879 127 T HN 0.496 nan 8.240 nan 0.000 0.467 128 S N 1.261 116.938 115.700 -0.038 0.000 2.368 128 S HA -0.113 4.357 4.470 -0.002 0.000 0.224 128 S C 2.058 176.629 174.600 -0.048 0.000 1.029 128 S CA 1.119 59.294 58.200 -0.042 0.000 0.988 128 S CB -0.249 62.934 63.200 -0.028 0.000 0.838 128 S HN 0.682 nan 8.310 nan 0.000 0.462 129 E N 1.350 121.530 120.200 -0.033 0.000 2.153 129 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 129 E C 1.956 178.527 176.600 -0.047 0.000 0.988 129 E CA 1.022 57.406 56.400 -0.027 0.000 0.811 129 E CB -0.024 29.670 29.700 -0.010 0.000 0.746 129 E HN 0.362 nan 8.360 nan 0.000 0.466 130 K N -0.121 120.245 120.400 -0.056 0.000 2.057 130 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 130 K C 2.028 178.570 176.600 -0.097 0.000 1.050 130 K CA 1.185 57.431 56.287 -0.068 0.000 0.935 130 K CB 0.082 32.542 32.500 -0.066 0.000 0.715 130 K HN 0.024 nan 8.250 nan 0.000 0.439 131 V N 0.577 120.426 119.914 -0.109 0.000 2.332 131 V HA -0.239 3.881 4.120 -0.002 0.000 0.248 131 V C 2.300 178.240 176.094 -0.255 0.000 1.055 131 V CA 2.214 64.422 62.300 -0.153 0.000 1.038 131 V CB -0.995 30.746 31.823 -0.137 0.000 0.651 131 V HN 0.569 nan 8.190 nan 0.000 0.450 132 G N 0.367 109.017 108.800 -0.251 0.000 2.459 132 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 132 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 132 G C 1.418 176.126 174.900 -0.321 0.000 1.183 132 G CA 1.065 45.925 45.100 -0.399 0.000 0.776 132 G HN 0.531 nan 8.290 nan 0.000 0.552 133 N N 0.594 119.219 118.700 -0.126 0.000 2.104 133 N HA -0.071 4.668 4.740 -0.002 0.000 0.190 133 N C 2.287 177.752 175.510 -0.075 0.000 1.024 133 N CA 0.863 53.881 53.050 -0.054 0.000 0.853 133 N CB -0.445 38.022 38.487 -0.034 0.000 1.008 133 N HN 0.307 nan 8.380 nan 0.000 0.424 134 L N 0.488 121.641 121.223 -0.116 0.000 2.093 134 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 134 L C 2.377 179.175 176.870 -0.121 0.000 1.085 134 L CA 1.015 55.796 54.840 -0.099 0.000 0.755 134 L CB -0.332 41.666 42.059 -0.101 0.000 0.904 134 L HN 0.137 nan 8.230 nan 0.000 0.435 135 A N -0.334 122.335 122.820 -0.250 0.000 1.855 135 A HA -0.108 4.211 4.320 -0.002 0.000 0.213 135 A C 1.753 179.283 177.584 -0.089 0.000 1.195 135 A CA 1.233 53.084 52.037 -0.309 0.000 0.610 135 A CB -0.456 18.114 19.000 -0.716 0.000 0.837 135 A HN 0.331 nan 8.150 nan 0.000 0.444 136 F N -0.431 119.514 119.950 -0.008 0.000 2.746 136 F HA 0.409 4.934 4.527 -0.003 0.000 0.297 136 F C 0.565 176.361 175.800 -0.007 0.000 1.113 136 F CA -0.509 57.487 58.000 -0.007 0.000 1.367 136 F CB -0.325 38.672 39.000 -0.006 0.000 1.111 136 F HN -0.045 nan 8.300 nan 0.000 0.590 137 L N 1.155 122.466 121.223 0.145 0.000 2.334 137 L HA 0.336 4.675 4.340 -0.002 0.000 0.276 137 L C -0.323 176.576 176.870 0.048 0.000 1.014 137 L CA -1.173 53.718 54.840 0.086 0.000 0.815 137 L CB 1.474 43.570 42.059 0.061 0.000 1.268 137 L HN -0.009 nan 8.230 nan 0.000 0.428 138 D N 1.293 121.716 120.400 0.038 0.000 2.383 138 D HA 0.115 4.754 4.640 -0.002 0.000 0.248 138 D C 1.038 177.346 176.300 0.013 0.000 1.170 138 D CA -0.650 53.364 54.000 0.023 0.000 0.977 138 D CB 1.006 41.818 40.800 0.020 0.000 1.120 138 D HN 0.170 nan 8.370 nan 0.000 0.481 139 V N 0.590 120.507 119.914 0.006 0.000 2.282 139 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 139 V C 2.455 178.549 176.094 0.000 0.000 1.057 139 V CA 2.597 64.897 62.300 -0.000 0.000 1.032 139 V CB -1.170 30.650 31.823 -0.004 0.000 0.645 139 V HN 0.714 nan 8.190 nan 0.000 0.447 140 T N 0.383 114.939 114.554 0.003 0.000 2.684 140 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 140 T C 1.945 176.648 174.700 0.005 0.000 1.036 140 T CA 1.694 63.796 62.100 0.003 0.000 1.148 140 T CB -0.795 68.076 68.868 0.004 0.000 0.863 140 T HN 0.652 nan 8.240 nan 0.000 0.436 141 G N 1.444 110.251 108.800 0.010 0.000 2.491 141 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 141 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 141 G C 1.715 176.622 174.900 0.011 0.000 1.180 141 G CA 0.662 45.770 45.100 0.015 0.000 0.774 141 G HN 0.419 nan 8.290 nan 0.000 0.562 142 R N -0.197 120.307 120.500 0.007 0.000 2.073 142 R HA 0.038 4.377 4.340 -0.002 0.000 0.234 142 R C 2.657 178.955 176.300 -0.005 0.000 1.134 142 R CA 1.221 57.321 56.100 -0.001 0.000 0.952 142 R CB -0.410 29.885 30.300 -0.008 0.000 0.850 142 R HN 0.394 nan 8.270 nan 0.000 0.433 143 I N 0.481 121.048 120.570 -0.005 0.000 2.226 143 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 143 I C 2.606 178.719 176.117 -0.005 0.000 1.100 143 I CA 1.181 62.477 61.300 -0.007 0.000 1.374 143 I CB -0.403 37.592 38.000 -0.009 0.000 1.057 143 I HN 0.209 nan 8.210 nan 0.000 0.413 144 A N 0.183 123.002 122.820 -0.001 0.000 1.877 144 A HA -0.305 4.014 4.320 -0.002 0.000 0.216 144 A C 2.238 179.823 177.584 0.003 0.000 1.186 144 A CA 2.024 54.062 52.037 0.001 0.000 0.620 144 A CB -0.687 18.317 19.000 0.006 0.000 0.822 144 A HN 0.413 nan 8.150 nan 0.000 0.443 145 Q N -0.460 119.342 119.800 0.004 0.000 2.030 145 Q HA -0.150 4.190 4.340 -0.002 0.000 0.204 145 Q C 2.081 178.084 176.000 0.004 0.000 0.986 145 Q CA 2.752 58.558 55.803 0.006 0.000 0.843 145 Q CB -0.758 27.983 28.738 0.005 0.000 0.904 145 Q HN 0.594 nan 8.270 nan 0.000 0.420 146 T N 0.743 115.297 114.554 -0.000 0.000 2.746 146 T HA -0.087 4.263 4.350 -0.002 0.000 0.267 146 T C 1.707 176.413 174.700 0.009 0.000 1.039 146 T CA 1.281 63.383 62.100 0.003 0.000 1.142 146 T CB -0.248 68.619 68.868 -0.002 0.000 0.866 146 T HN 0.221 nan 8.240 nan 0.000 0.444 147 L N 0.148 121.371 121.223 0.000 0.000 2.083 147 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 147 L C 2.397 179.265 176.870 -0.005 0.000 1.083 147 L CA 0.731 55.566 54.840 -0.008 0.000 0.752 147 L CB -0.526 41.519 42.059 -0.023 0.000 0.899 147 L HN 0.210 nan 8.230 nan 0.000 0.433 148 L N -0.105 121.118 121.223 0.001 0.000 2.046 148 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 148 L C 2.102 178.980 176.870 0.013 0.000 1.077 148 L CA 1.914 56.757 54.840 0.006 0.000 0.747 148 L CB -0.816 41.249 42.059 0.010 0.000 0.896 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 N N -1.144 117.566 118.700 0.017 0.000 2.135 149 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 149 N C 1.877 177.409 175.510 0.037 0.000 1.027 149 N CA 0.793 53.859 53.050 0.026 0.000 0.849 149 N CB -0.130 38.372 38.487 0.026 0.000 1.002 149 N HN 0.225 nan 8.380 nan 0.000 0.425 150 L N 0.971 122.219 121.223 0.041 0.000 2.042 150 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 150 L C 2.413 179.293 176.870 0.017 0.000 1.076 150 L CA 0.776 55.644 54.840 0.047 0.000 0.749 150 L CB -0.536 41.550 42.059 0.046 0.000 0.893 150 L HN 0.229 nan 8.230 nan 0.000 0.432 151 A N -0.280 122.543 122.820 0.006 0.000 2.186 151 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 151 A C 2.101 179.689 177.584 0.006 0.000 1.159 151 A CA 1.515 53.550 52.037 -0.003 0.000 0.680 151 A CB -0.281 18.713 19.000 -0.010 0.000 0.787 151 A HN 0.429 nan 8.150 nan 0.000 0.467 152 K N -0.856 119.553 120.400 0.014 0.000 2.380 152 K HA 0.132 4.451 4.320 -0.002 0.000 0.198 152 K C 0.420 177.030 176.600 0.017 0.000 1.070 152 K CA -0.249 56.048 56.287 0.017 0.000 1.040 152 K CB 0.321 32.833 32.500 0.020 0.000 0.903 152 K HN 0.524 nan 8.250 nan 0.000 0.549 153 Q N 1.752 121.563 119.800 0.018 0.000 2.539 153 Q HA -0.039 4.300 4.340 -0.002 0.000 0.268 153 Q C -1.591 174.408 176.000 -0.000 0.000 1.109 153 Q CA -0.636 55.176 55.803 0.015 0.000 0.968 153 Q CB 0.100 28.846 28.738 0.014 0.000 1.309 153 Q HN 0.010 nan 8.270 nan 0.000 0.497 154 P HA -0.213 nan 4.420 nan 0.000 0.215 154 P C 0.434 177.722 177.300 -0.020 0.000 1.153 154 P CA 1.670 64.764 63.100 -0.010 0.000 0.853 154 P CB 0.010 31.702 31.700 -0.014 0.000 0.788 155 D N -0.160 120.217 120.400 -0.038 0.000 2.363 155 D HA 0.083 4.722 4.640 -0.002 0.000 0.226 155 D C 0.692 176.972 176.300 -0.035 0.000 1.020 155 D CA -0.077 53.896 54.000 -0.045 0.000 0.892 155 D CB -0.604 40.149 40.800 -0.078 0.000 0.900 155 D HN 0.109 nan 8.370 nan 0.000 0.531 156 A N 0.522 123.328 122.820 -0.023 0.000 2.425 156 A HA 0.462 4.781 4.320 -0.002 0.000 0.249 156 A C 0.284 177.867 177.584 -0.003 0.000 1.084 156 A CA -0.347 51.681 52.037 -0.015 0.000 0.781 156 A CB 0.229 19.224 19.000 -0.008 0.000 1.019 156 A HN 0.178 nan 8.150 nan 0.000 0.490 157 M N 1.772 121.373 119.600 0.003 0.000 2.367 157 M HA 0.332 4.811 4.480 -0.002 0.000 0.339 157 M C 0.867 177.193 176.300 0.044 0.000 1.177 157 M CA -0.299 55.014 55.300 0.021 0.000 1.068 157 M CB 1.656 34.271 32.600 0.025 0.000 1.602 157 M HN 0.820 nan 8.290 nan 0.000 0.457 158 T N -1.334 113.249 114.554 0.050 0.000 2.913 158 T HA 0.344 4.693 4.350 -0.002 0.000 0.297 158 T C -0.787 173.984 174.700 0.120 0.000 1.029 158 T CA -0.297 61.844 62.100 0.068 0.000 1.104 158 T CB 0.524 69.416 68.868 0.041 0.000 0.964 158 T HN 0.801 nan 8.240 nan 0.000 0.532 159 H N 2.366 121.445 119.070 0.015 0.000 2.851 159 H HA 0.435 4.990 4.556 -0.002 0.000 0.372 159 H C -1.967 173.383 175.328 0.037 0.000 1.158 159 H CA -1.855 54.207 56.048 0.022 0.000 1.159 159 H CB 2.148 31.923 29.762 0.021 0.000 1.757 159 H HN 0.383 nan 8.280 nan 0.000 0.546 160 P HA -0.150 nan 4.420 nan 0.000 0.216 160 P C 0.009 177.323 177.300 0.025 0.000 1.150 160 P CA 1.333 64.318 63.100 -0.192 0.000 0.843 160 P CB 0.454 31.988 31.700 -0.277 0.000 0.787 161 D N -0.984 119.585 120.400 0.282 0.000 2.340 161 D HA 0.254 4.893 4.640 -0.002 0.000 0.217 161 D C 1.455 178.002 176.300 0.412 0.000 1.081 161 D CA 0.698 54.949 54.000 0.418 0.000 0.842 161 D CB 1.024 42.174 40.800 0.583 0.000 0.934 161 D HN 0.277 nan 8.370 nan 0.000 0.511 162 G N 0.391 109.387 108.800 0.327 0.000 2.451 162 G HA2 0.127 4.086 3.960 -0.002 0.000 0.083 162 G HA3 0.127 4.086 3.960 -0.002 0.000 0.083 162 G C -1.475 173.508 174.900 0.139 0.000 1.107 162 G CA -0.693 44.520 45.100 0.189 0.000 1.117 162 G HN 0.036 nan 8.290 nan 0.000 0.454 163 M N 1.159 120.788 119.600 0.049 0.000 2.393 163 M HA 0.660 5.139 4.480 -0.002 0.000 0.316 163 M C -0.515 175.752 176.300 -0.055 0.000 1.087 163 M CA -0.575 54.739 55.300 0.023 0.000 0.937 163 M CB 2.057 34.664 32.600 0.012 0.000 1.668 163 M HN 0.633 nan 8.290 nan 0.000 0.438 164 Q N 4.898 124.677 119.800 -0.036 0.000 2.312 164 Q HA 0.795 5.135 4.340 -0.002 0.000 0.263 164 Q C -1.558 174.410 176.000 -0.053 0.000 0.995 164 Q CA -0.686 55.066 55.803 -0.086 0.000 0.853 164 Q CB 1.495 30.197 28.738 -0.059 0.000 1.300 164 Q HN 0.862 nan 8.270 nan 0.000 0.448 165 I N -0.209 120.321 120.570 -0.066 0.000 2.934 165 I HA 0.629 4.798 4.170 -0.002 0.000 0.306 165 I C -1.306 174.784 176.117 -0.044 0.000 1.110 165 I CA -1.167 60.104 61.300 -0.048 0.000 1.019 165 I CB 2.242 40.218 38.000 -0.041 0.000 1.227 165 I HN 0.300 nan 8.210 nan 0.000 0.434 166 K N 5.474 125.851 120.400 -0.039 0.000 2.307 166 K HA 0.735 5.054 4.320 -0.002 0.000 0.263 166 K C -1.151 175.429 176.600 -0.032 0.000 0.973 166 K CA -0.479 55.788 56.287 -0.033 0.000 0.846 166 K CB 2.261 34.743 32.500 -0.031 0.000 1.100 166 K HN 0.837 nan 8.250 nan 0.000 0.438 167 I N 0.447 121.003 120.570 -0.023 0.000 2.836 167 I HA 0.147 4.316 4.170 -0.002 0.000 0.298 167 I C -0.886 175.224 176.117 -0.011 0.000 1.600 167 I CA -0.416 60.876 61.300 -0.013 0.000 0.972 167 I CB 2.395 40.395 38.000 0.001 0.000 1.385 167 I HN 0.671 nan 8.210 nan 0.000 0.520 168 T N 1.698 116.248 114.554 -0.006 0.000 2.928 168 T HA 0.479 4.828 4.350 -0.002 0.000 0.284 168 T C 0.917 175.611 174.700 -0.009 0.000 1.008 168 T CA -0.503 61.592 62.100 -0.009 0.000 1.057 168 T CB 1.850 70.712 68.868 -0.010 0.000 1.018 168 T HN 0.713 nan 8.240 nan 0.000 0.493 169 R N 0.250 120.742 120.500 -0.014 0.000 2.091 169 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 169 R C 2.708 179.000 176.300 -0.013 0.000 1.136 169 R CA 1.754 57.844 56.100 -0.016 0.000 0.959 169 R CB -0.378 29.911 30.300 -0.019 0.000 0.856 169 R HN 0.785 nan 8.270 nan 0.000 0.437 170 Q N 0.371 120.162 119.800 -0.014 0.000 2.061 170 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 170 Q C 1.980 177.973 176.000 -0.012 0.000 0.984 170 Q CA 1.866 57.660 55.803 -0.015 0.000 0.846 170 Q CB 0.036 28.764 28.738 -0.018 0.000 0.902 170 Q HN 0.386 nan 8.270 nan 0.000 0.421 171 E N -0.054 120.145 120.200 -0.002 0.000 2.150 171 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 171 E C 1.873 178.480 176.600 0.013 0.000 0.985 171 E CA 0.720 57.128 56.400 0.012 0.000 0.814 171 E CB -0.030 29.691 29.700 0.036 0.000 0.752 171 E HN 0.424 nan 8.360 nan 0.000 0.466 172 I N 0.452 121.026 120.570 0.007 0.000 2.394 172 I HA -0.148 4.021 4.170 -0.002 0.000 0.251 172 I C 2.418 178.527 176.117 -0.012 0.000 1.136 172 I CA 1.055 62.355 61.300 0.001 0.000 1.425 172 I CB -0.406 37.592 38.000 -0.003 0.000 1.079 172 I HN 0.232 nan 8.210 nan 0.000 0.425 173 G N 0.113 108.903 108.800 -0.015 0.000 2.443 173 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.219 173 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.219 173 G C 1.489 176.372 174.900 -0.027 0.000 1.131 173 G CA 0.159 45.246 45.100 -0.021 0.000 0.775 173 G HN 0.439 nan 8.290 nan 0.000 0.547 174 Q N -0.590 119.193 119.800 -0.028 0.000 2.451 174 Q HA 0.270 4.609 4.340 -0.002 0.000 0.206 174 Q C 2.034 178.001 176.000 -0.054 0.000 0.947 174 Q CA 0.131 55.911 55.803 -0.038 0.000 0.937 174 Q CB 0.212 28.930 28.738 -0.035 0.000 1.025 174 Q HN 0.514 nan 8.270 nan 0.000 0.511 175 I N -0.417 120.121 120.570 -0.053 0.000 2.810 175 I HA -0.106 4.063 4.170 -0.002 0.000 0.262 175 I C 2.021 178.099 176.117 -0.065 0.000 1.131 175 I CA 0.495 61.747 61.300 -0.080 0.000 1.453 175 I CB 0.326 38.282 38.000 -0.073 0.000 1.161 175 I HN 0.070 nan 8.210 nan 0.000 0.444 176 V N -1.641 118.246 119.914 -0.045 0.000 2.992 176 V HA 0.434 4.553 4.120 -0.002 0.000 0.250 176 V C 1.193 177.265 176.094 -0.037 0.000 1.090 176 V CA 0.661 62.938 62.300 -0.038 0.000 1.101 176 V CB -0.346 31.461 31.823 -0.027 0.000 0.743 176 V HN 0.503 nan 8.190 nan 0.000 0.468 177 G N 0.599 109.378 108.800 -0.035 0.000 2.526 177 G HA2 -0.103 3.857 3.960 -0.002 0.000 0.225 177 G HA3 -0.103 3.857 3.960 -0.002 0.000 0.225 177 G C -0.154 174.731 174.900 -0.025 0.000 1.120 177 G CA 0.128 45.209 45.100 -0.032 0.000 0.904 177 G HN 1.817 nan 8.290 nan 0.000 0.498 178 C N -1.146 118.140 119.300 -0.023 0.000 3.291 178 C HA 0.957 5.416 4.460 -0.002 0.000 0.316 178 C C 0.865 175.844 174.990 -0.019 0.000 1.391 178 C CA -0.094 58.913 59.018 -0.019 0.000 1.394 178 C CB 1.389 29.119 27.740 -0.016 0.000 1.744 178 C HN 1.936 nan 8.230 nan 0.000 0.461 179 S N 0.838 116.528 115.700 -0.017 0.000 2.593 179 S HA 0.267 4.736 4.470 -0.002 0.000 0.269 179 S C 1.254 175.844 174.600 -0.017 0.000 1.334 179 S CA 0.208 58.398 58.200 -0.017 0.000 1.015 179 S CB 0.552 63.744 63.200 -0.015 0.000 0.912 179 S HN 1.195 nan 8.310 nan 0.000 0.541 180 R N 1.214 121.703 120.500 -0.018 0.000 2.096 180 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 180 R C 1.424 177.714 176.300 -0.016 0.000 1.127 180 R CA 1.779 57.869 56.100 -0.017 0.000 0.968 180 R CB -0.840 29.449 30.300 -0.018 0.000 0.861 180 R HN 0.701 nan 8.270 nan 0.000 0.440 181 E N 0.912 121.103 120.200 -0.015 0.000 2.070 181 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 181 E C 2.072 178.664 176.600 -0.014 0.000 1.004 181 E CA 2.388 58.780 56.400 -0.014 0.000 0.805 181 E CB -0.438 29.254 29.700 -0.013 0.000 0.744 181 E HN 0.377 nan 8.360 nan 0.000 0.451 182 T N 0.277 114.823 114.554 -0.013 0.000 2.746 182 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 182 T C 1.989 176.681 174.700 -0.013 0.000 1.039 182 T CA 1.229 63.321 62.100 -0.012 0.000 1.142 182 T CB -0.304 68.558 68.868 -0.011 0.000 0.866 182 T HN -0.033 nan 8.240 nan 0.000 0.444 183 V N 1.474 121.379 119.914 -0.015 0.000 2.287 183 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 183 V C 2.889 178.971 176.094 -0.019 0.000 1.053 183 V CA 2.048 64.338 62.300 -0.017 0.000 1.027 183 V CB -1.455 30.358 31.823 -0.017 0.000 0.646 183 V HN 0.589 nan 8.190 nan 0.000 0.447 184 G N 0.144 108.932 108.800 -0.020 0.000 2.476 184 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 184 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 184 G C 1.711 176.597 174.900 -0.022 0.000 1.164 184 G CA 1.002 46.089 45.100 -0.023 0.000 0.768 184 G HN 0.499 nan 8.290 nan 0.000 0.560 185 R N -0.085 120.404 120.500 -0.018 0.000 2.075 185 R HA 0.126 4.465 4.340 -0.002 0.000 0.232 185 R C 2.586 178.877 176.300 -0.015 0.000 1.126 185 R CA 1.024 57.115 56.100 -0.015 0.000 0.963 185 R CB -0.430 29.863 30.300 -0.012 0.000 0.858 185 R HN 0.365 nan 8.270 nan 0.000 0.435 186 I N 0.808 121.369 120.570 -0.014 0.000 2.315 186 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 186 I C 2.180 178.287 176.117 -0.016 0.000 1.117 186 I CA 0.759 62.052 61.300 -0.012 0.000 1.404 186 I CB -0.200 37.794 38.000 -0.010 0.000 1.071 186 I HN 0.094 nan 8.210 nan 0.000 0.419 187 L N 1.034 122.244 121.223 -0.022 0.000 2.012 187 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 187 L C 2.427 179.277 176.870 -0.033 0.000 1.073 187 L CA 1.902 56.724 54.840 -0.031 0.000 0.748 187 L CB -0.698 41.339 42.059 -0.038 0.000 0.891 187 L HN 0.103 nan 8.230 nan 0.000 0.431 188 K N -1.415 118.967 120.400 -0.031 0.000 2.147 188 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 188 K C 1.996 178.586 176.600 -0.017 0.000 1.049 188 K CA 1.466 57.734 56.287 -0.030 0.000 0.936 188 K CB -0.153 32.331 32.500 -0.026 0.000 0.722 188 K HN 0.364 nan 8.250 nan 0.000 0.446 189 M N 0.361 119.954 119.600 -0.012 0.000 2.288 189 M HA -0.077 4.402 4.480 -0.002 0.000 0.266 189 M C 1.991 178.292 176.300 0.003 0.000 1.072 189 M CA 1.147 56.445 55.300 -0.003 0.000 1.132 189 M CB -0.112 32.487 32.600 -0.003 0.000 1.386 189 M HN 0.075 nan 8.290 nan 0.000 0.432 190 L N -0.117 121.105 121.223 -0.001 0.000 2.131 190 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 190 L C 2.424 179.308 176.870 0.023 0.000 1.092 190 L CA 1.256 56.101 54.840 0.008 0.000 0.759 190 L CB -0.537 41.520 42.059 -0.004 0.000 0.903 190 L HN 0.380 nan 8.230 nan 0.000 0.435 191 E N 0.088 120.294 120.200 0.011 0.000 2.107 191 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 191 E C 1.605 178.231 176.600 0.042 0.000 0.982 191 E CA 0.927 57.346 56.400 0.032 0.000 0.809 191 E CB 0.172 29.870 29.700 -0.004 0.000 0.756 191 E HN 0.349 nan 8.360 nan 0.000 0.459 192 D N 0.630 121.043 120.400 0.021 0.000 2.221 192 D HA -0.156 4.483 4.640 -0.002 0.000 0.204 192 D C 0.816 177.132 176.300 0.026 0.000 0.982 192 D CA 1.072 55.084 54.000 0.019 0.000 0.857 192 D CB 0.032 40.837 40.800 0.009 0.000 0.934 192 D HN 0.364 nan 8.370 nan 0.000 0.475 193 Q N 0.266 120.086 119.800 0.033 0.000 2.211 193 Q HA 0.140 4.479 4.340 -0.002 0.000 0.231 193 Q C -0.305 175.728 176.000 0.056 0.000 0.865 193 Q CA -0.337 55.487 55.803 0.035 0.000 0.997 193 Q CB 0.284 29.040 28.738 0.029 0.000 1.101 193 Q HN 0.038 nan 8.270 nan 0.000 0.468 194 N N 0.551 119.297 118.700 0.077 0.000 2.701 194 N HA -0.222 4.517 4.740 -0.002 0.000 0.250 194 N C 0.186 175.836 175.510 0.233 0.000 1.046 194 N CA 0.782 53.904 53.050 0.120 0.000 0.733 194 N CB -1.079 37.413 38.487 0.007 0.000 0.973 194 N HN 0.441 nan 8.380 nan 0.000 0.541 195 L N -0.784 120.568 121.223 0.215 0.000 2.253 195 L HA 0.267 4.606 4.340 -0.002 0.000 0.205 195 L C 1.306 178.282 176.870 0.177 0.000 1.078 195 L CA 0.674 55.641 54.840 0.211 0.000 0.805 195 L CB 0.093 42.205 42.059 0.089 0.000 0.963 195 L HN 0.339 nan 8.230 nan 0.000 0.459 196 I N -5.432 115.168 120.570 0.049 0.000 2.994 196 I HA 0.522 4.691 4.170 -0.002 0.000 0.306 196 I C -0.769 175.231 176.117 -0.194 0.000 1.195 196 I CA -0.630 60.508 61.300 -0.270 0.000 1.001 196 I CB 2.332 40.227 38.000 -0.176 0.000 1.244 196 I HN -0.325 nan 8.210 nan 0.000 0.437 197 S N 2.826 118.310 115.700 -0.360 0.000 2.473 197 S HA 0.888 5.357 4.470 -0.002 0.000 0.307 197 S C -0.688 173.844 174.600 -0.114 0.000 1.094 197 S CA -0.220 57.916 58.200 -0.106 0.000 1.070 197 S CB 1.323 64.530 63.200 0.012 0.000 1.019 197 S HN 1.082 nan 8.310 nan 0.000 0.480 198 A N 4.277 127.008 122.820 -0.148 0.000 2.353 198 A HA 0.713 5.033 4.320 -0.002 0.000 0.299 198 A C -1.524 175.877 177.584 -0.305 0.000 1.089 198 A CA -0.598 51.350 52.037 -0.149 0.000 0.736 198 A CB 0.672 19.593 19.000 -0.131 0.000 1.195 198 A HN 0.957 nan 8.150 nan 0.000 0.447 199 H N 1.113 120.161 119.070 -0.038 0.000 3.013 199 H HA 0.554 5.109 4.556 -0.002 0.000 0.326 199 H C 0.902 176.216 175.328 -0.023 0.000 0.973 199 H CA 0.651 56.686 56.048 -0.021 0.000 1.369 199 H CB 1.519 31.274 29.762 -0.012 0.000 1.598 199 H HN 1.557 nan 8.280 nan 0.000 0.518 200 G N 2.244 111.073 108.800 0.049 0.000 2.574 200 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.286 200 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.286 200 G C 1.051 175.956 174.900 0.008 0.000 1.212 200 G CA 0.480 45.596 45.100 0.027 0.000 0.979 200 G HN 0.603 nan 8.290 nan 0.000 0.557 201 K N 0.540 120.944 120.400 0.006 0.000 2.486 201 K HA 0.137 4.456 4.320 -0.002 0.000 0.194 201 K C 0.731 177.325 176.600 -0.009 0.000 1.033 201 K CA 0.891 57.174 56.287 -0.006 0.000 1.004 201 K CB -0.160 32.335 32.500 -0.008 0.000 0.798 201 K HN 0.410 nan 8.250 nan 0.000 0.495 202 T N 1.623 116.181 114.554 0.006 0.000 2.729 202 T HA 0.300 4.650 4.350 -0.002 0.000 0.296 202 T C -0.061 174.626 174.700 -0.022 0.000 0.928 202 T CA -0.039 62.059 62.100 -0.004 0.000 1.045 202 T CB 0.582 69.460 68.868 0.016 0.000 0.902 202 T HN 0.025 nan 8.240 nan 0.000 0.500 203 I N 3.550 124.081 120.570 -0.065 0.000 2.418 203 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 203 I C -0.395 175.614 176.117 -0.181 0.000 1.008 203 I CA -1.082 60.153 61.300 -0.108 0.000 1.104 203 I CB 1.988 39.931 38.000 -0.095 0.000 1.264 203 I HN 0.242 nan 8.210 nan 0.000 0.438 204 V N 7.299 127.042 119.914 -0.285 0.000 2.370 204 V HA 0.259 4.378 4.120 -0.002 0.000 0.279 204 V C 0.083 175.860 176.094 -0.530 0.000 1.029 204 V CA -0.598 61.431 62.300 -0.452 0.000 0.870 204 V CB 1.854 33.280 31.823 -0.662 0.000 0.984 204 V HN 0.388 nan 8.190 nan 0.000 0.451 205 V N 6.465 126.164 119.914 -0.360 0.000 2.348 205 V HA 0.301 4.420 4.120 -0.002 0.000 0.270 205 V C -0.360 175.611 176.094 -0.205 0.000 1.037 205 V CA -0.805 61.330 62.300 -0.275 0.000 0.872 205 V CB 0.338 32.090 31.823 -0.119 0.000 1.002 205 V HN 0.671 nan 8.190 nan 0.000 0.464 206 Y N 3.305 123.600 120.300 -0.008 0.000 2.620 206 Y HA 0.398 4.947 4.550 -0.002 0.000 0.330 206 Y C 1.221 177.133 175.900 0.019 0.000 1.186 206 Y CA 0.550 58.658 58.100 0.014 0.000 1.467 206 Y CB 0.262 38.732 38.460 0.017 0.000 1.262 206 Y HN 0.707 nan 8.280 nan 0.000 0.550 207 G N 0.000 108.921 108.800 0.202 0.000 5.446 207 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 207 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 207 G CA 0.000 45.170 45.100 0.117 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925