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 1ear_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVITKIVGHI DDLSHQIKKV DWLEVEWEDL NKRILRKETE NGTDIAIKLE DATA SEQUENCE NSGTLRYGDV LYESDDTLIA IRTKLEKVYV IKPQTMQEMG KMAFEIGNRH DATA SEQUENCE TMCIIEDDEI LVRYDKTLEK LIDEVGVSYE QSERRFKEPF KY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 V N 3.574 123.475 119.914 -0.022 0.000 2.407 2 V HA 0.499 4.619 4.120 -0.000 0.000 0.278 2 V C -0.235 175.866 176.094 0.012 0.000 1.037 2 V CA -0.541 61.758 62.300 -0.003 0.000 0.900 2 V CB 1.421 33.245 31.823 0.001 0.000 0.983 2 V HN 0.621 nan 8.190 nan 0.000 0.459 3 I N 5.311 125.893 120.570 0.020 0.000 2.330 3 I HA 0.284 4.453 4.170 -0.000 0.000 0.289 3 I C 1.197 177.335 176.117 0.035 0.000 1.001 3 I CA -0.057 61.266 61.300 0.038 0.000 1.193 3 I CB 1.250 39.278 38.000 0.046 0.000 1.345 3 I HN 0.783 nan 8.210 nan 0.000 0.461 4 T N 2.359 116.935 114.554 0.036 0.000 3.023 4 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 4 T C 0.432 175.152 174.700 0.032 0.000 1.038 4 T CA -0.079 62.039 62.100 0.030 0.000 0.962 4 T CB 0.231 69.114 68.868 0.025 0.000 1.018 4 T HN 0.653 nan 8.240 nan 0.000 0.521 5 K N 0.456 120.879 120.400 0.038 0.000 2.562 5 K HA 0.557 4.877 4.320 -0.000 0.000 0.267 5 K C -1.501 175.126 176.600 0.045 0.000 0.938 5 K CA -1.145 55.165 56.287 0.038 0.000 0.840 5 K CB 1.217 33.735 32.500 0.030 0.000 1.390 5 K HN -0.140 nan 8.250 nan 0.000 0.428 6 I N 2.687 123.285 120.570 0.047 0.000 2.519 6 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 6 I C 1.184 177.327 176.117 0.043 0.000 1.047 6 I CA -0.541 60.792 61.300 0.056 0.000 1.381 6 I CB 1.335 39.377 38.000 0.070 0.000 1.417 6 I HN 0.730 nan 8.210 nan 0.000 0.540 7 V N 2.072 122.008 119.914 0.037 0.000 3.380 7 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 7 V C 0.398 176.500 176.094 0.014 0.000 1.434 7 V CA 0.384 62.694 62.300 0.015 0.000 1.075 7 V CB 0.044 31.861 31.823 -0.010 0.000 0.954 7 V HN 0.926 nan 8.190 nan 0.000 0.444 8 G N -0.480 108.345 108.800 0.042 0.000 2.320 8 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 8 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 8 G C -1.988 172.990 174.900 0.130 0.000 1.306 8 G CA -0.377 44.758 45.100 0.058 0.000 0.836 8 G HN 0.751 nan 8.290 nan 0.000 0.517 9 H N -1.018 118.063 119.070 0.018 0.000 3.026 9 H HA 0.585 5.141 4.556 -0.000 0.000 0.352 9 H C -0.768 174.588 175.328 0.047 0.000 1.090 9 H CA -0.697 55.377 56.048 0.044 0.000 1.268 9 H CB 1.377 31.172 29.762 0.055 0.000 1.816 9 H HN 0.479 nan 8.280 nan 0.000 0.518 10 I N 5.168 125.470 120.570 -0.447 0.000 2.347 10 I HA 0.030 4.200 4.170 -0.000 0.000 0.294 10 I C 0.379 176.402 176.117 -0.157 0.000 1.090 10 I CA 0.179 61.351 61.300 -0.213 0.000 1.314 10 I CB 0.752 38.680 38.000 -0.121 0.000 1.423 10 I HN 0.731 nan 8.210 nan 0.000 0.503 11 D N 3.774 124.192 120.400 0.029 0.000 2.271 11 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 11 D C 0.301 176.647 176.300 0.075 0.000 0.967 11 D CA 1.208 55.276 54.000 0.114 0.000 0.867 11 D CB 0.531 41.410 40.800 0.132 0.000 0.960 11 D HN 0.480 nan 8.370 nan 0.000 0.509 12 D N 0.593 121.028 120.400 0.058 0.000 2.479 12 D HA 0.026 4.665 4.640 -0.000 0.000 0.246 12 D C 0.761 177.143 176.300 0.137 0.000 1.336 12 D CA -0.498 53.551 54.000 0.081 0.000 0.967 12 D CB 1.609 42.401 40.800 -0.013 0.000 1.275 12 D HN -0.195 nan 8.370 nan 0.000 0.577 13 L N 4.007 125.326 121.223 0.160 0.000 2.042 13 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 13 L C 2.192 179.156 176.870 0.156 0.000 1.076 13 L CA 2.692 57.639 54.840 0.177 0.000 0.749 13 L CB -0.786 41.422 42.059 0.249 0.000 0.893 13 L HN 0.514 nan 8.230 nan 0.000 0.432 14 S N -1.971 113.831 115.700 0.170 0.000 2.400 14 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 14 S C 1.806 176.440 174.600 0.057 0.000 1.025 14 S CA 1.508 59.775 58.200 0.112 0.000 0.993 14 S CB -0.926 62.338 63.200 0.107 0.000 0.808 14 S HN 0.672 nan 8.310 nan 0.000 0.478 15 H N 1.046 120.135 119.070 0.032 0.000 2.551 15 H HA 0.344 4.900 4.556 -0.000 0.000 0.266 15 H C 0.498 175.833 175.328 0.011 0.000 0.964 15 H CA 0.322 56.383 56.048 0.020 0.000 1.180 15 H CB -0.066 29.709 29.762 0.021 0.000 1.408 15 H HN 0.356 nan 8.280 nan 0.000 0.563 16 Q N 0.816 120.686 119.800 0.116 0.000 2.286 16 Q HA -0.040 4.300 4.340 -0.000 0.000 0.290 16 Q C 1.022 177.032 176.000 0.017 0.000 1.049 16 Q CA 0.195 56.027 55.803 0.048 0.000 0.923 16 Q CB 0.999 29.746 28.738 0.015 0.000 1.183 16 Q HN 0.365 nan 8.270 nan 0.000 0.383 17 I N 1.041 121.614 120.570 0.003 0.000 2.703 17 I HA -0.026 4.144 4.170 -0.000 0.000 0.259 17 I C 0.800 176.902 176.117 -0.024 0.000 1.151 17 I CA 0.830 62.125 61.300 -0.009 0.000 1.470 17 I CB -0.227 37.770 38.000 -0.006 0.000 1.112 17 I HN 0.373 nan 8.210 nan 0.000 0.437 18 K N 1.812 122.188 120.400 -0.040 0.000 2.126 18 K HA 0.134 4.454 4.320 -0.000 0.000 0.257 18 K C 0.501 177.059 176.600 -0.071 0.000 1.007 18 K CA -0.508 55.746 56.287 -0.056 0.000 0.928 18 K CB 1.150 33.607 32.500 -0.072 0.000 1.013 18 K HN -0.042 nan 8.250 nan 0.000 0.473 19 K N 1.443 121.802 120.400 -0.068 0.000 2.382 19 K HA 0.073 4.393 4.320 -0.000 0.000 0.275 19 K C -0.944 175.570 176.600 -0.144 0.000 1.009 19 K CA -0.251 55.989 56.287 -0.077 0.000 0.970 19 K CB 0.605 33.074 32.500 -0.052 0.000 0.934 19 K HN 0.222 nan 8.250 nan 0.000 0.479 20 V N 4.125 123.914 119.914 -0.208 0.000 2.384 20 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 20 V C -0.699 175.145 176.094 -0.417 0.000 1.020 20 V CA -0.794 61.248 62.300 -0.429 0.000 0.850 20 V CB 1.355 32.743 31.823 -0.725 0.000 0.987 20 V HN 0.844 nan 8.190 nan 0.000 0.436 21 D N 4.357 124.557 120.400 -0.334 0.000 2.373 21 D HA 0.304 4.944 4.640 -0.000 0.000 0.227 21 D C -0.719 175.477 176.300 -0.174 0.000 1.091 21 D CA -0.232 53.668 54.000 -0.165 0.000 0.840 21 D CB 0.666 41.424 40.800 -0.071 0.000 1.060 21 D HN 0.403 nan 8.370 nan 0.000 0.502 22 W N 3.368 124.658 121.300 -0.016 0.000 2.381 22 W HA 0.390 5.051 4.660 0.000 0.000 0.329 22 W C -0.124 176.379 176.519 -0.027 0.000 1.157 22 W CA -1.120 56.205 57.345 -0.034 0.000 1.240 22 W CB 0.994 30.426 29.460 -0.047 0.000 1.199 22 W HN 0.250 nan 8.180 nan 0.000 0.579 23 L N 3.438 124.830 121.223 0.282 0.000 2.283 23 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 23 L C -0.221 176.733 176.870 0.141 0.000 1.033 23 L CA -0.411 54.523 54.840 0.157 0.000 0.848 23 L CB 0.511 42.634 42.059 0.107 0.000 1.226 23 L HN 0.385 nan 8.230 nan 0.000 0.429 24 E N 4.269 124.528 120.200 0.098 0.000 2.167 24 E HA 0.518 4.868 4.350 -0.000 0.000 0.284 24 E C -0.820 175.809 176.600 0.048 0.000 1.016 24 E CA -0.583 55.841 56.400 0.039 0.000 0.817 24 E CB 1.055 30.764 29.700 0.015 0.000 1.080 24 E HN 0.545 nan 8.360 nan 0.000 0.397 25 V N 1.025 120.972 119.914 0.055 0.000 3.181 25 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 25 V C -0.231 175.926 176.094 0.106 0.000 1.173 25 V CA -1.007 61.339 62.300 0.076 0.000 1.052 25 V CB 1.774 33.649 31.823 0.086 0.000 1.123 25 V HN 0.540 nan 8.190 nan 0.000 0.454 26 E N 0.311 120.580 120.200 0.115 0.000 2.349 26 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 26 E C 0.298 177.042 176.600 0.240 0.000 1.088 26 E CA -0.291 56.200 56.400 0.153 0.000 0.899 26 E CB 0.806 30.569 29.700 0.106 0.000 1.044 26 E HN 0.953 nan 8.360 nan 0.000 0.420 27 W N 2.498 123.822 121.300 0.039 0.000 2.321 27 W HA -0.196 4.464 4.660 -0.001 0.000 0.306 27 W C 1.314 177.846 176.519 0.021 0.000 1.217 27 W CA 1.646 59.008 57.345 0.029 0.000 1.257 27 W CB -0.173 29.198 29.460 -0.149 0.000 1.145 27 W HN 0.606 nan 8.180 nan 0.000 0.509 28 E N -0.017 120.203 120.200 0.033 0.000 2.204 28 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 28 E C 1.673 178.274 176.600 0.002 0.000 0.990 28 E CA 1.618 57.958 56.400 -0.101 0.000 0.821 28 E CB -0.486 29.152 29.700 -0.102 0.000 0.750 28 E HN 0.197 nan 8.360 nan 0.000 0.477 29 D N 0.040 120.481 120.400 0.070 0.000 2.264 29 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 29 D C 1.636 177.992 176.300 0.093 0.000 0.966 29 D CA 0.554 54.598 54.000 0.074 0.000 0.864 29 D CB 0.017 40.868 40.800 0.085 0.000 0.933 29 D HN 0.255 nan 8.370 nan 0.000 0.499 30 L N 0.569 121.876 121.223 0.139 0.000 2.275 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 30 L C 1.453 178.384 176.870 0.102 0.000 1.119 30 L CA 0.637 55.571 54.840 0.158 0.000 0.790 30 L CB -0.179 42.035 42.059 0.258 0.000 0.919 30 L HN -0.063 nan 8.230 nan 0.000 0.443 31 N N 0.107 118.842 118.700 0.059 0.000 2.322 31 N HA 0.070 4.810 4.740 -0.000 0.000 0.194 31 N C -0.095 175.429 175.510 0.023 0.000 1.126 31 N CA 0.362 53.429 53.050 0.028 0.000 0.845 31 N CB 0.402 38.887 38.487 -0.003 0.000 0.976 31 N HN 0.352 nan 8.380 nan 0.000 0.475 32 K N -0.020 120.401 120.400 0.034 0.000 2.156 32 K HA 0.369 4.689 4.320 -0.000 0.000 0.250 32 K C 0.784 177.405 176.600 0.035 0.000 0.955 32 K CA -0.592 55.712 56.287 0.028 0.000 0.855 32 K CB 1.766 34.282 32.500 0.026 0.000 1.101 32 K HN 0.048 nan 8.250 nan 0.000 0.434 33 R N 0.599 121.115 120.500 0.028 0.000 2.476 33 R HA 0.319 4.659 4.340 -0.000 0.000 0.276 33 R C -0.101 176.215 176.300 0.027 0.000 0.941 33 R CA -0.254 55.864 56.100 0.030 0.000 1.088 33 R CB 0.348 30.662 30.300 0.024 0.000 1.216 33 R HN 0.254 nan 8.270 nan 0.000 0.533 34 I N 2.896 123.481 120.570 0.024 0.000 2.478 34 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 34 I C -1.067 175.063 176.117 0.022 0.000 1.042 34 I CA -1.176 60.136 61.300 0.021 0.000 1.067 34 I CB 1.594 39.603 38.000 0.015 0.000 1.233 34 I HN 0.150 nan 8.210 nan 0.000 0.431 35 L N 4.399 125.636 121.223 0.023 0.000 2.866 35 L HA 0.688 5.028 4.340 -0.000 0.000 0.262 35 L C -1.104 175.779 176.870 0.022 0.000 0.986 35 L CA -0.736 54.119 54.840 0.024 0.000 0.925 35 L CB 2.061 44.140 42.059 0.032 0.000 1.484 35 L HN 0.599 nan 8.230 nan 0.000 0.414 36 R N 1.554 122.066 120.500 0.020 0.000 2.514 36 R HA 0.807 5.147 4.340 -0.000 0.000 0.296 36 R C -1.505 174.806 176.300 0.018 0.000 1.012 36 R CA -0.611 55.498 56.100 0.016 0.000 0.897 36 R CB 1.642 31.947 30.300 0.010 0.000 1.184 36 R HN 0.942 nan 8.270 nan 0.000 0.440 37 K N 1.879 122.289 120.400 0.018 0.000 2.579 37 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 37 K C -1.700 174.911 176.600 0.017 0.000 0.990 37 K CA -0.740 55.560 56.287 0.021 0.000 0.880 37 K CB 2.154 34.672 32.500 0.031 0.000 1.488 37 K HN 0.575 nan 8.250 nan 0.000 0.425 38 E N 1.222 121.433 120.200 0.018 0.000 2.231 38 E HA 0.201 4.551 4.350 -0.000 0.000 0.277 38 E C -0.596 176.019 176.600 0.026 0.000 0.999 38 E CA -0.589 55.819 56.400 0.014 0.000 0.827 38 E CB 1.145 30.851 29.700 0.010 0.000 1.101 38 E HN 0.628 nan 8.360 nan 0.000 0.393 39 T N 1.375 115.943 114.554 0.023 0.000 2.766 39 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 39 T C 1.089 175.818 174.700 0.048 0.000 1.024 39 T CA -0.654 61.472 62.100 0.043 0.000 1.018 39 T CB 0.819 69.703 68.868 0.027 0.000 1.002 39 T HN 0.465 nan 8.240 nan 0.000 0.532 40 E N 0.820 121.065 120.200 0.075 0.000 2.160 40 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 40 E C 1.508 178.134 176.600 0.045 0.000 0.991 40 E CA 0.995 57.437 56.400 0.071 0.000 0.810 40 E CB -0.266 29.501 29.700 0.112 0.000 0.742 40 E HN 0.582 nan 8.360 nan 0.000 0.466 41 N N -0.387 118.333 118.700 0.033 0.000 2.322 41 N HA 0.032 4.772 4.740 -0.000 0.000 0.194 41 N C 0.830 176.344 175.510 0.006 0.000 1.126 41 N CA 0.800 53.860 53.050 0.016 0.000 0.845 41 N CB 1.182 39.674 38.487 0.008 0.000 0.976 41 N HN 0.258 nan 8.380 nan 0.000 0.475 42 G N 0.316 109.120 108.800 0.007 0.000 2.144 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 42 G C 0.068 174.960 174.900 -0.014 0.000 0.988 42 G CA -0.042 45.058 45.100 -0.002 0.000 0.659 42 G HN 0.273 nan 8.290 nan 0.000 0.522 43 T N 1.321 115.862 114.554 -0.021 0.000 2.780 43 T HA 0.436 4.786 4.350 -0.000 0.000 0.294 43 T C -0.084 174.594 174.700 -0.036 0.000 0.949 43 T CA 0.127 62.201 62.100 -0.044 0.000 1.074 43 T CB 1.562 70.386 68.868 -0.073 0.000 0.910 43 T HN 0.297 nan 8.240 nan 0.000 0.501 44 D N 3.512 123.888 120.400 -0.040 0.000 2.339 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.256 44 D C -0.507 175.771 176.300 -0.036 0.000 1.214 44 D CA -0.325 53.657 54.000 -0.029 0.000 0.877 44 D CB 0.212 40.995 40.800 -0.027 0.000 1.111 44 D HN 0.204 nan 8.370 nan 0.000 0.478 45 I N 2.956 123.514 120.570 -0.020 0.000 2.436 45 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 45 I C -0.227 175.889 176.117 -0.001 0.000 1.010 45 I CA -1.001 60.289 61.300 -0.016 0.000 1.098 45 I CB 1.097 39.095 38.000 -0.003 0.000 1.266 45 I HN 0.437 nan 8.210 nan 0.000 0.434 46 A N 8.097 130.916 122.820 -0.002 0.000 2.285 46 A HA 0.699 5.019 4.320 -0.000 0.000 0.310 46 A C -0.335 177.256 177.584 0.013 0.000 1.266 46 A CA -0.470 51.571 52.037 0.006 0.000 0.832 46 A CB 0.416 19.417 19.000 0.002 0.000 1.163 46 A HN 0.641 nan 8.150 nan 0.000 0.499 47 I N 2.314 122.896 120.570 0.021 0.000 2.352 47 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 47 I C 0.151 176.283 176.117 0.024 0.000 1.036 47 I CA 0.089 61.406 61.300 0.028 0.000 1.336 47 I CB 1.214 39.236 38.000 0.038 0.000 1.407 47 I HN 0.596 nan 8.210 nan 0.000 0.497 48 K N 7.694 128.108 120.400 0.024 0.000 2.992 48 K HA 0.388 4.707 4.320 -0.000 0.000 0.178 48 K C -0.940 175.673 176.600 0.022 0.000 1.122 48 K CA -0.485 55.814 56.287 0.020 0.000 0.926 48 K CB 1.019 33.528 32.500 0.015 0.000 1.121 48 K HN 0.526 nan 8.250 nan 0.000 0.610 49 L N 2.713 123.951 121.223 0.025 0.000 2.559 49 L HA -0.031 4.309 4.340 -0.000 0.000 0.274 49 L C 1.383 178.265 176.870 0.020 0.000 1.205 49 L CA 0.526 55.381 54.840 0.026 0.000 0.907 49 L CB 0.101 42.178 42.059 0.030 0.000 1.153 49 L HN 0.582 nan 8.230 nan 0.000 0.490 50 E N 2.248 122.459 120.200 0.019 0.000 2.311 50 E HA 0.081 4.430 4.350 -0.000 0.000 0.198 50 E C -0.494 176.114 176.600 0.014 0.000 1.115 50 E CA -0.356 56.053 56.400 0.015 0.000 1.140 50 E CB -0.173 29.535 29.700 0.015 0.000 1.204 50 E HN 0.810 nan 8.360 nan 0.000 0.446 51 N N -1.180 117.529 118.700 0.015 0.000 3.020 51 N HA 0.051 4.791 4.740 -0.000 0.000 0.248 51 N C -0.065 175.452 175.510 0.012 0.000 1.480 51 N CA -0.566 52.492 53.050 0.012 0.000 0.874 51 N CB 0.998 39.493 38.487 0.013 0.000 1.433 51 N HN -0.049 nan 8.380 nan 0.000 0.530 52 S N -2.029 113.677 115.700 0.009 0.000 2.605 52 S HA 0.289 4.759 4.470 -0.000 0.000 0.217 52 S C 0.789 175.394 174.600 0.008 0.000 0.958 52 S CA -0.347 57.857 58.200 0.007 0.000 0.919 52 S CB -1.021 62.180 63.200 0.002 0.000 0.780 52 S HN 0.836 nan 8.310 nan 0.000 0.507 53 G N 1.627 110.434 108.800 0.012 0.000 2.343 53 G HA2 0.396 4.356 3.960 -0.000 0.000 0.254 53 G HA3 0.396 4.356 3.960 -0.000 0.000 0.254 53 G C -0.207 174.707 174.900 0.024 0.000 1.277 53 G CA -0.308 44.801 45.100 0.015 0.000 0.909 53 G HN 0.293 nan 8.290 nan 0.000 0.502 54 T N 3.310 117.878 114.554 0.022 0.000 2.901 54 T HA 0.184 4.534 4.350 -0.000 0.000 0.301 54 T C 1.012 175.748 174.700 0.060 0.000 1.012 54 T CA -0.153 61.969 62.100 0.036 0.000 1.135 54 T CB 0.792 69.677 68.868 0.028 0.000 0.936 54 T HN 0.264 nan 8.240 nan 0.000 0.539 55 L N 3.496 124.767 121.223 0.079 0.000 2.483 55 L HA 0.274 4.614 4.340 -0.000 0.000 0.276 55 L C 0.938 177.895 176.870 0.145 0.000 1.213 55 L CA 0.146 55.051 54.840 0.110 0.000 0.843 55 L CB 0.239 42.367 42.059 0.114 0.000 1.107 55 L HN 0.501 nan 8.230 nan 0.000 0.487 56 R N 1.639 122.250 120.500 0.185 0.000 2.670 56 R HA 0.286 4.626 4.340 -0.000 0.000 0.289 56 R C -1.081 175.429 176.300 0.350 0.000 0.965 56 R CA -0.954 55.297 56.100 0.253 0.000 0.899 56 R CB 1.553 31.981 30.300 0.213 0.000 1.173 56 R HN 0.333 nan 8.270 nan 0.000 0.456 57 Y N 1.263 121.702 120.300 0.231 0.000 2.632 57 Y HA 0.153 4.703 4.550 0.000 0.000 0.329 57 Y C 1.241 177.286 175.900 0.242 0.000 1.174 57 Y CA 1.924 60.145 58.100 0.202 0.000 1.469 57 Y CB 0.428 38.974 38.460 0.143 0.000 1.242 57 Y HN 0.937 nan 8.280 nan 0.000 0.540 58 G N 3.610 112.474 108.800 0.108 0.000 2.194 58 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 58 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 58 G C -0.170 174.676 174.900 -0.089 0.000 0.987 58 G CA -0.075 45.055 45.100 0.050 0.000 0.635 58 G HN 0.640 nan 8.290 nan 0.000 0.520 59 D N 0.467 120.959 120.400 0.154 0.000 2.443 59 D HA 0.400 5.040 4.640 -0.000 0.000 0.239 59 D C 0.702 177.044 176.300 0.069 0.000 1.136 59 D CA 0.224 54.345 54.000 0.202 0.000 0.879 59 D CB 1.561 42.492 40.800 0.217 0.000 1.195 59 D HN 0.169 nan 8.370 nan 0.000 0.443 60 V N 4.324 124.266 119.914 0.046 0.000 2.383 60 V HA 0.111 4.231 4.120 -0.000 0.000 0.275 60 V C 1.387 177.501 176.094 0.033 0.000 1.036 60 V CA -0.323 61.974 62.300 -0.004 0.000 0.889 60 V CB 1.283 33.086 31.823 -0.035 0.000 0.985 60 V HN 0.451 nan 8.190 nan 0.000 0.459 61 L N 4.357 125.608 121.223 0.046 0.000 2.298 61 L HA 0.290 4.630 4.340 -0.000 0.000 0.209 61 L C 0.216 177.175 176.870 0.147 0.000 1.084 61 L CA 0.748 55.639 54.840 0.085 0.000 0.816 61 L CB 0.075 42.183 42.059 0.082 0.000 0.967 61 L HN 0.661 nan 8.230 nan 0.000 0.460 62 Y N 0.151 120.433 120.300 -0.031 0.000 2.521 62 Y HA 0.416 4.966 4.550 -0.001 0.000 0.332 62 Y C -1.314 174.558 175.900 -0.047 0.000 1.121 62 Y CA -1.087 56.994 58.100 -0.032 0.000 1.037 62 Y CB 1.601 40.044 38.460 -0.029 0.000 1.330 62 Y HN -0.064 nan 8.280 nan 0.000 0.452 63 E N 4.056 123.796 120.200 -0.766 0.000 2.246 63 E HA 0.602 4.952 4.350 -0.000 0.000 0.266 63 E C -1.443 174.719 176.600 -0.729 0.000 0.880 63 E CA -0.618 55.449 56.400 -0.557 0.000 0.762 63 E CB 1.549 31.078 29.700 -0.286 0.000 1.180 63 E HN 0.709 nan 8.360 nan 0.000 0.416 64 S N 2.514 117.950 115.700 -0.441 0.000 2.798 64 S HA 0.251 4.721 4.470 -0.000 0.000 0.312 64 S C 0.937 175.460 174.600 -0.129 0.000 1.122 64 S CA -0.129 57.924 58.200 -0.245 0.000 0.949 64 S CB 0.991 64.181 63.200 -0.017 0.000 1.235 64 S HN 0.659 nan 8.310 nan 0.000 0.552 65 D N 0.752 121.110 120.400 -0.069 0.000 2.149 65 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 65 D C 0.705 176.978 176.300 -0.045 0.000 0.990 65 D CA 1.914 55.884 54.000 -0.050 0.000 0.839 65 D CB -0.471 40.312 40.800 -0.028 0.000 0.948 65 D HN 0.772 nan 8.370 nan 0.000 0.460 66 D N -0.908 119.471 120.400 -0.036 0.000 2.520 66 D HA 0.054 4.694 4.640 -0.000 0.000 0.223 66 D C -0.256 176.020 176.300 -0.040 0.000 1.186 66 D CA -0.159 53.821 54.000 -0.033 0.000 0.821 66 D CB 0.304 41.092 40.800 -0.020 0.000 1.072 66 D HN -0.049 nan 8.370 nan 0.000 0.518 67 T N 0.611 115.140 114.554 -0.042 0.000 2.900 67 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 67 T C -0.558 174.100 174.700 -0.071 0.000 1.044 67 T CA -0.630 61.443 62.100 -0.045 0.000 0.995 67 T CB 2.151 71.021 68.868 0.004 0.000 1.072 67 T HN -0.003 nan 8.240 nan 0.000 0.473 68 L N 2.777 123.935 121.223 -0.108 0.000 2.333 68 L HA 0.594 4.934 4.340 -0.000 0.000 0.280 68 L C -0.545 176.234 176.870 -0.151 0.000 1.004 68 L CA -0.889 53.869 54.840 -0.137 0.000 0.820 68 L CB 1.614 43.551 42.059 -0.204 0.000 1.247 68 L HN 0.510 nan 8.230 nan 0.000 0.416 69 I N 3.271 123.813 120.570 -0.046 0.000 2.297 69 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 69 I C 0.214 176.278 176.117 -0.089 0.000 1.033 69 I CA -0.039 61.234 61.300 -0.045 0.000 1.253 69 I CB 1.329 39.376 38.000 0.078 0.000 1.396 69 I HN 0.671 nan 8.210 nan 0.000 0.476 70 A N 7.335 130.031 122.820 -0.206 0.000 2.430 70 A HA 0.776 5.096 4.320 -0.000 0.000 0.300 70 A C -1.014 176.642 177.584 0.121 0.000 1.124 70 A CA -0.615 51.336 52.037 -0.143 0.000 0.766 70 A CB 1.874 20.619 19.000 -0.425 0.000 1.328 70 A HN 0.692 nan 8.150 nan 0.000 0.424 71 I N 0.706 121.386 120.570 0.184 0.000 2.460 71 I HA 0.759 4.929 4.170 -0.000 0.000 0.298 71 I C -0.106 176.059 176.117 0.080 0.000 0.989 71 I CA -0.633 60.784 61.300 0.194 0.000 1.173 71 I CB 0.988 39.055 38.000 0.113 0.000 1.338 71 I HN 0.928 nan 8.210 nan 0.000 0.456 72 R N 3.128 123.565 120.500 -0.105 0.000 2.752 72 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 72 R C -1.424 174.731 176.300 -0.241 0.000 1.026 72 R CA -0.790 54.938 56.100 -0.620 0.000 0.901 72 R CB 1.124 30.588 30.300 -1.393 0.000 1.243 72 R HN 0.561 nan 8.270 nan 0.000 0.463 73 T N -1.079 113.432 114.554 -0.072 0.000 2.899 73 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 73 T C 0.085 174.805 174.700 0.033 0.000 1.004 73 T CA -0.965 61.194 62.100 0.099 0.000 1.043 73 T CB 0.996 70.019 68.868 0.257 0.000 1.013 73 T HN 0.703 nan 8.240 nan 0.000 0.518 74 K N 0.721 121.155 120.400 0.057 0.000 2.219 74 K HA 0.417 4.737 4.320 -0.000 0.000 0.258 74 K C -0.450 176.162 176.600 0.020 0.000 1.008 74 K CA -0.982 55.317 56.287 0.020 0.000 0.928 74 K CB 0.318 32.842 32.500 0.040 0.000 0.983 74 K HN 0.431 nan 8.250 nan 0.000 0.484 75 L N 2.283 123.495 121.223 -0.019 0.000 2.331 75 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 75 L C -0.527 176.334 176.870 -0.014 0.000 1.106 75 L CA 0.717 55.534 54.840 -0.038 0.000 0.824 75 L CB 0.244 42.269 42.059 -0.056 0.000 1.142 75 L HN 0.957 nan 8.230 nan 0.000 0.443 76 E N 2.612 122.802 120.200 -0.018 0.000 2.433 76 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 76 E C -1.193 175.395 176.600 -0.020 0.000 0.976 76 E CA -1.249 55.158 56.400 0.011 0.000 0.793 76 E CB 0.998 30.758 29.700 0.100 0.000 1.311 76 E HN 0.154 nan 8.360 nan 0.000 0.460 77 K N 0.784 121.172 120.400 -0.020 0.000 2.416 77 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 77 K C -0.256 176.347 176.600 0.005 0.000 1.037 77 K CA 0.025 56.285 56.287 -0.044 0.000 0.995 77 K CB 0.999 33.429 32.500 -0.117 0.000 0.938 77 K HN 0.479 nan 8.250 nan 0.000 0.475 78 V N -0.010 119.873 119.914 -0.053 0.000 3.181 78 V HA 0.565 4.684 4.120 -0.000 0.000 0.308 78 V C -1.490 174.550 176.094 -0.090 0.000 1.214 78 V CA -1.110 61.162 62.300 -0.046 0.000 1.053 78 V CB 1.544 33.281 31.823 -0.144 0.000 1.069 78 V HN 0.525 nan 8.190 nan 0.000 0.441 79 Y N 0.692 121.048 120.300 0.093 0.000 2.331 79 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 79 Y C 0.259 176.199 175.900 0.066 0.000 0.992 79 Y CA -0.898 57.263 58.100 0.101 0.000 1.121 79 Y CB 2.022 40.514 38.460 0.054 0.000 1.184 79 Y HN 0.511 nan 8.280 nan 0.000 0.469 80 V N 6.506 126.565 119.914 0.242 0.000 2.247 80 V HA 0.230 4.350 4.120 -0.000 0.000 0.262 80 V C 0.236 176.427 176.094 0.162 0.000 1.096 80 V CA -0.642 61.733 62.300 0.126 0.000 0.895 80 V CB -0.569 31.284 31.823 0.050 0.000 1.141 80 V HN 0.596 nan 8.190 nan 0.000 0.478 81 I N 4.596 125.256 120.570 0.149 0.000 2.533 81 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 81 I C 0.548 176.719 176.117 0.090 0.000 1.109 81 I CA 0.220 61.599 61.300 0.131 0.000 1.412 81 I CB 0.498 38.538 38.000 0.067 0.000 1.396 81 I HN 0.475 nan 8.210 nan 0.000 0.543 82 K N 8.149 128.603 120.400 0.089 0.000 2.540 82 K HA 0.332 4.652 4.320 -0.000 0.000 0.218 82 K C -2.494 174.135 176.600 0.048 0.000 1.017 82 K CA -1.579 54.741 56.287 0.056 0.000 1.029 82 K CB 0.976 33.502 32.500 0.043 0.000 1.348 82 K HN 0.322 nan 8.250 nan 0.000 0.508 83 P HA 0.013 nan 4.420 nan 0.000 0.271 83 P C -0.183 177.133 177.300 0.027 0.000 1.220 83 P CA -0.124 62.996 63.100 0.035 0.000 0.768 83 P CB 1.253 32.974 31.700 0.035 0.000 0.848 84 Q N 0.781 120.594 119.800 0.023 0.000 2.424 84 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 84 Q C 1.050 177.059 176.000 0.014 0.000 0.933 84 Q CA 0.954 56.767 55.803 0.017 0.000 0.929 84 Q CB -0.028 28.719 28.738 0.015 0.000 1.037 84 Q HN 0.647 nan 8.270 nan 0.000 0.511 85 T N -4.478 110.086 114.554 0.016 0.000 2.865 85 T HA 0.400 4.750 4.350 -0.000 0.000 0.294 85 T C 0.987 175.696 174.700 0.016 0.000 1.119 85 T CA -0.755 61.352 62.100 0.013 0.000 1.007 85 T CB 1.045 69.918 68.868 0.009 0.000 1.225 85 T HN -0.277 nan 8.240 nan 0.000 0.515 86 M N 0.368 119.977 119.600 0.013 0.000 2.213 86 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 86 M C 2.252 178.562 176.300 0.016 0.000 1.062 86 M CA 1.652 56.962 55.300 0.016 0.000 1.105 86 M CB -1.351 31.256 32.600 0.012 0.000 1.385 86 M HN 0.914 nan 8.290 nan 0.000 0.417 87 Q N 0.346 120.152 119.800 0.010 0.000 2.083 87 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 87 Q C 1.734 177.741 176.000 0.012 0.000 0.969 87 Q CA 1.289 57.095 55.803 0.005 0.000 0.838 87 Q CB 0.163 28.900 28.738 -0.002 0.000 0.900 87 Q HN 0.541 nan 8.270 nan 0.000 0.436 88 E N 0.099 120.308 120.200 0.016 0.000 2.077 88 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 88 E C 1.926 178.545 176.600 0.031 0.000 0.989 88 E CA 1.389 57.801 56.400 0.021 0.000 0.800 88 E CB -0.115 29.598 29.700 0.021 0.000 0.746 88 E HN 0.318 nan 8.360 nan 0.000 0.452 89 M N 0.781 120.401 119.600 0.034 0.000 2.065 89 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 89 M C 2.100 178.436 176.300 0.059 0.000 1.069 89 M CA 2.222 57.549 55.300 0.045 0.000 1.110 89 M CB -0.893 31.732 32.600 0.042 0.000 1.328 89 M HN 0.075 nan 8.290 nan 0.000 0.405 90 G N 0.021 108.853 108.800 0.054 0.000 2.459 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 90 G C 1.649 176.609 174.900 0.099 0.000 1.183 90 G CA 1.172 46.314 45.100 0.070 0.000 0.776 90 G HN 0.555 nan 8.290 nan 0.000 0.552 91 K N -0.774 119.664 120.400 0.063 0.000 2.057 91 K HA -0.038 4.281 4.320 -0.000 0.000 0.207 91 K C 2.453 179.127 176.600 0.124 0.000 1.049 91 K CA 1.443 57.778 56.287 0.079 0.000 0.931 91 K CB -0.226 32.290 32.500 0.027 0.000 0.714 91 K HN 0.288 nan 8.250 nan 0.000 0.440 92 M N 1.063 120.711 119.600 0.080 0.000 2.099 92 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 92 M C 2.059 178.405 176.300 0.076 0.000 1.067 92 M CA 1.607 56.942 55.300 0.058 0.000 1.124 92 M CB -0.338 32.282 32.600 0.032 0.000 1.353 92 M HN 0.131 nan 8.290 nan 0.000 0.410 93 A N -0.628 122.251 122.820 0.099 0.000 1.902 93 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 93 A C 2.150 179.801 177.584 0.111 0.000 1.181 93 A CA 1.784 53.884 52.037 0.105 0.000 0.623 93 A CB -1.378 17.692 19.000 0.117 0.000 0.818 93 A HN 0.636 nan 8.150 nan 0.000 0.443 94 F N 1.056 121.017 119.950 0.019 0.000 2.095 94 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 94 F C 2.278 178.070 175.800 -0.012 0.000 1.104 94 F CA 2.216 60.222 58.000 0.008 0.000 1.232 94 F CB -0.095 38.906 39.000 0.001 0.000 0.987 94 F HN 0.219 nan 8.300 nan 0.000 0.475 95 E N 0.689 120.915 120.200 0.044 0.000 2.110 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 95 E C 2.474 178.980 176.600 -0.157 0.000 0.988 95 E CA 1.664 58.022 56.400 -0.070 0.000 0.804 95 E CB -0.606 29.111 29.700 0.028 0.000 0.745 95 E HN 0.533 nan 8.360 nan 0.000 0.458 96 I N 0.598 121.114 120.570 -0.090 0.000 2.252 96 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 96 I C 2.483 178.534 176.117 -0.109 0.000 1.102 96 I CA 1.293 62.549 61.300 -0.073 0.000 1.385 96 I CB -0.542 37.458 38.000 0.001 0.000 1.064 96 I HN 0.111 nan 8.210 nan 0.000 0.414 97 G N 0.573 109.294 108.800 -0.131 0.000 2.408 97 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 97 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 97 G C 1.379 176.074 174.900 -0.342 0.000 1.150 97 G CA 1.046 46.065 45.100 -0.135 0.000 0.776 97 G HN 0.346 nan 8.290 nan 0.000 0.542 98 N N 1.210 119.599 118.700 -0.518 0.000 2.223 98 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 98 N C 2.110 177.257 175.510 -0.605 0.000 1.016 98 N CA 1.304 53.992 53.050 -0.603 0.000 0.863 98 N CB -0.195 37.915 38.487 -0.628 0.000 0.983 98 N HN 0.504 nan 8.380 nan 0.000 0.429 99 R N -1.253 118.992 120.500 -0.425 0.000 2.388 99 R HA 0.127 4.467 4.340 -0.000 0.000 0.247 99 R C -0.357 175.800 176.300 -0.238 0.000 0.931 99 R CA -0.186 55.723 56.100 -0.319 0.000 1.082 99 R CB -0.526 29.674 30.300 -0.166 0.000 1.135 99 R HN 0.173 nan 8.270 nan 0.000 0.525 100 H N -0.060 118.955 119.070 -0.091 0.000 2.692 100 H HA -0.113 4.443 4.556 -0.000 0.000 0.316 100 H C -0.870 174.406 175.328 -0.087 0.000 1.176 100 H CA 1.257 57.262 56.048 -0.072 0.000 1.142 100 H CB -2.108 27.607 29.762 -0.079 0.000 1.475 100 H HN 0.279 nan 8.280 nan 0.000 0.423 101 T N 1.522 116.068 114.554 -0.014 0.000 2.767 101 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 101 T C 1.398 176.011 174.700 -0.145 0.000 0.963 101 T CA -0.700 61.360 62.100 -0.066 0.000 1.019 101 T CB 1.131 69.979 68.868 -0.034 0.000 0.923 101 T HN 0.165 nan 8.240 nan 0.000 0.468 102 M N 3.281 122.657 119.600 -0.372 0.000 2.249 102 M HA 0.336 4.816 4.480 -0.000 0.000 0.340 102 M C 0.421 176.693 176.300 -0.046 0.000 1.166 102 M CA -0.039 54.793 55.300 -0.781 0.000 1.115 102 M CB -0.092 31.830 32.600 -1.131 0.000 1.606 102 M HN 0.884 nan 8.290 nan 0.000 0.448 103 C N 2.042 121.492 119.300 0.250 0.000 3.306 103 C HA 0.769 5.228 4.460 -0.000 0.000 0.335 103 C C -1.176 174.182 174.990 0.612 0.000 1.382 103 C CA -1.228 58.083 59.018 0.490 0.000 1.254 103 C CB 0.840 28.759 27.740 0.297 0.000 1.555 103 C HN 0.904 nan 8.230 nan 0.000 0.463 104 I N 2.161 122.995 120.570 0.441 0.000 2.447 104 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 104 I C -0.800 175.436 176.117 0.198 0.000 1.023 104 I CA -0.540 60.965 61.300 0.342 0.000 1.083 104 I CB 1.735 39.892 38.000 0.262 0.000 1.245 104 I HN 0.512 nan 8.210 nan 0.000 0.434 105 I N 6.419 127.091 120.570 0.169 0.000 2.310 105 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 105 I C 0.171 176.332 176.117 0.073 0.000 1.073 105 I CA -0.350 61.017 61.300 0.112 0.000 1.216 105 I CB 0.460 38.526 38.000 0.110 0.000 1.415 105 I HN 0.637 nan 8.210 nan 0.000 0.480 106 E N 5.762 125.990 120.200 0.046 0.000 2.155 106 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 106 E C -0.664 175.944 176.600 0.014 0.000 0.886 106 E CA -0.603 55.810 56.400 0.021 0.000 0.752 106 E CB 1.863 31.559 29.700 -0.007 0.000 1.133 106 E HN 0.461 nan 8.360 nan 0.000 0.414 107 D N 2.892 123.302 120.400 0.016 0.000 4.344 107 D HA -0.239 4.401 4.640 -0.000 0.000 0.144 107 D C 0.363 176.674 176.300 0.019 0.000 0.730 107 D CA 2.111 56.118 54.000 0.013 0.000 1.156 107 D CB -0.843 39.959 40.800 0.004 0.000 0.570 107 D HN 0.847 nan 8.370 nan 0.000 0.533 108 D N 1.998 122.408 120.400 0.016 0.000 2.538 108 D HA 0.160 4.800 4.640 -0.000 0.000 0.231 108 D C -0.115 176.200 176.300 0.025 0.000 1.229 108 D CA 0.177 54.190 54.000 0.021 0.000 0.828 108 D CB 0.332 41.141 40.800 0.016 0.000 1.035 108 D HN 0.413 nan 8.370 nan 0.000 0.495 109 E N 0.271 120.486 120.200 0.025 0.000 2.312 109 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 109 E C -0.544 176.081 176.600 0.043 0.000 0.894 109 E CA -0.910 55.508 56.400 0.029 0.000 0.773 109 E CB 2.863 32.569 29.700 0.010 0.000 1.241 109 E HN 0.053 nan 8.360 nan 0.000 0.432 110 I N 2.760 123.364 120.570 0.056 0.000 2.410 110 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 110 I C -0.772 175.397 176.117 0.087 0.000 1.009 110 I CA -0.549 60.800 61.300 0.081 0.000 1.111 110 I CB 0.960 39.011 38.000 0.085 0.000 1.262 110 I HN 0.273 nan 8.210 nan 0.000 0.443 111 L N 7.632 128.909 121.223 0.091 0.000 2.264 111 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 111 L C -0.289 176.735 176.870 0.257 0.000 1.044 111 L CA -0.735 54.145 54.840 0.065 0.000 0.807 111 L CB 1.419 43.391 42.059 -0.145 0.000 1.192 111 L HN 0.406 nan 8.230 nan 0.000 0.425 112 V N 0.783 120.864 119.914 0.278 0.000 3.007 112 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 112 V C -0.096 176.248 176.094 0.417 0.000 1.120 112 V CA -1.218 61.301 62.300 0.364 0.000 0.980 112 V CB 1.869 33.835 31.823 0.238 0.000 1.033 112 V HN 0.662 nan 8.190 nan 0.000 0.429 113 R N 1.049 121.801 120.500 0.420 0.000 2.734 113 R HA 0.189 4.529 4.340 -0.000 0.000 0.266 113 R C -0.654 175.805 176.300 0.265 0.000 1.044 113 R CA -0.309 56.004 56.100 0.356 0.000 1.128 113 R CB 0.408 30.861 30.300 0.255 0.000 1.010 113 R HN 0.889 nan 8.270 nan 0.000 0.461 114 Y N 2.152 122.452 120.300 -0.001 0.000 2.650 114 Y HA -0.082 4.468 4.550 -0.000 0.000 0.331 114 Y C -0.348 175.612 175.900 0.100 0.000 1.165 114 Y CA 0.506 58.475 58.100 -0.219 0.000 1.473 114 Y CB 0.283 38.542 38.460 -0.336 0.000 1.224 114 Y HN 0.405 nan 8.280 nan 0.000 0.533 115 D N 6.027 126.523 120.400 0.160 0.000 2.616 115 D HA 0.096 4.736 4.640 -0.000 0.000 0.238 115 D C 0.423 176.747 176.300 0.039 0.000 1.354 115 D CA -0.460 53.638 54.000 0.163 0.000 0.970 115 D CB 1.461 42.335 40.800 0.124 0.000 1.369 115 D HN 0.583 nan 8.370 nan 0.000 0.585 116 K N 1.832 122.276 120.400 0.074 0.000 2.015 116 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 116 K C 1.634 178.220 176.600 -0.023 0.000 1.052 116 K CA 2.765 59.079 56.287 0.046 0.000 0.937 116 K CB -0.993 31.599 32.500 0.154 0.000 0.719 116 K HN 0.469 nan 8.250 nan 0.000 0.446 117 T N -1.063 113.491 114.554 0.000 0.000 3.118 117 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 117 T C 1.608 176.260 174.700 -0.079 0.000 1.166 117 T CA 1.172 63.254 62.100 -0.029 0.000 1.073 117 T CB -0.335 68.528 68.868 -0.008 0.000 0.884 117 T HN 0.345 nan 8.240 nan 0.000 0.550 118 L N -0.895 120.249 121.223 -0.131 0.000 2.515 118 L HA 0.345 4.685 4.340 -0.000 0.000 0.223 118 L C 2.440 179.093 176.870 -0.362 0.000 1.079 118 L CA 0.261 54.975 54.840 -0.210 0.000 0.857 118 L CB 0.080 42.027 42.059 -0.186 0.000 1.050 118 L HN 0.134 nan 8.230 nan 0.000 0.476 119 E N 0.847 120.795 120.200 -0.419 0.000 2.077 119 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 119 E C 1.807 178.218 176.600 -0.315 0.000 0.989 119 E CA 1.655 57.745 56.400 -0.517 0.000 0.800 119 E CB 0.042 29.545 29.700 -0.329 0.000 0.746 119 E HN 0.486 nan 8.360 nan 0.000 0.452 120 K N 0.911 121.200 120.400 -0.185 0.000 2.209 120 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 120 K C 1.843 178.369 176.600 -0.124 0.000 1.048 120 K CA 0.975 57.192 56.287 -0.116 0.000 0.940 120 K CB -0.343 32.113 32.500 -0.073 0.000 0.729 120 K HN 0.062 nan 8.250 nan 0.000 0.451 121 L N 0.774 121.900 121.223 -0.161 0.000 2.095 121 L HA 0.197 4.537 4.340 -0.000 0.000 0.204 121 L C 2.032 178.807 176.870 -0.158 0.000 1.080 121 L CA 1.258 56.016 54.840 -0.137 0.000 0.759 121 L CB -0.213 41.765 42.059 -0.135 0.000 0.914 121 L HN 0.233 nan 8.230 nan 0.000 0.439 122 I N -0.299 120.111 120.570 -0.265 0.000 2.179 122 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 122 I C 1.989 178.008 176.117 -0.164 0.000 1.088 122 I CA 1.366 62.496 61.300 -0.282 0.000 1.357 122 I CB -0.584 37.056 38.000 -0.599 0.000 1.051 122 I HN 0.294 nan 8.210 nan 0.000 0.409 123 D N 0.625 120.935 120.400 -0.149 0.000 2.117 123 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 123 D C 1.977 178.256 176.300 -0.035 0.000 0.987 123 D CA 1.263 55.236 54.000 -0.045 0.000 0.829 123 D CB -0.284 40.503 40.800 -0.023 0.000 0.961 123 D HN 0.444 nan 8.370 nan 0.000 0.460 124 E N 0.733 120.903 120.200 -0.051 0.000 2.097 124 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 124 E C 1.987 178.573 176.600 -0.022 0.000 1.000 124 E CA 0.919 57.299 56.400 -0.032 0.000 0.804 124 E CB 0.215 29.893 29.700 -0.037 0.000 0.740 124 E HN 0.030 nan 8.360 nan 0.000 0.454 125 V N -0.166 119.731 119.914 -0.030 0.000 2.871 125 V HA 0.012 4.132 4.120 -0.000 0.000 0.256 125 V C 1.534 177.624 176.094 -0.006 0.000 1.082 125 V CA 1.034 63.326 62.300 -0.014 0.000 1.105 125 V CB -0.245 31.569 31.823 -0.015 0.000 0.713 125 V HN 0.581 nan 8.190 nan 0.000 0.473 126 G N 0.520 109.317 108.800 -0.006 0.000 2.182 126 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 126 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 126 G C -0.047 174.867 174.900 0.024 0.000 1.042 126 G CA 0.157 45.263 45.100 0.011 0.000 0.775 126 G HN 0.441 nan 8.290 nan 0.000 0.501 127 V N 0.456 120.386 119.914 0.027 0.000 2.532 127 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 127 V C 0.894 177.054 176.094 0.111 0.000 1.041 127 V CA -0.363 61.965 62.300 0.047 0.000 0.926 127 V CB 1.873 33.713 31.823 0.028 0.000 0.992 127 V HN 0.387 nan 8.190 nan 0.000 0.457 128 S N 3.738 119.500 115.700 0.105 0.000 2.528 128 S HA 0.577 5.047 4.470 -0.000 0.000 0.277 128 S C -0.677 174.039 174.600 0.193 0.000 1.297 128 S CA -0.296 57.978 58.200 0.124 0.000 1.052 128 S CB 0.238 63.466 63.200 0.047 0.000 0.917 128 S HN 0.712 nan 8.310 nan 0.000 0.492 129 Y N -0.093 120.200 120.300 -0.013 0.000 2.638 129 Y HA 0.819 5.369 4.550 -0.000 0.000 0.339 129 Y C -0.740 175.183 175.900 0.038 0.000 1.084 129 Y CA -1.482 56.620 58.100 0.004 0.000 1.068 129 Y CB 1.135 39.574 38.460 -0.036 0.000 1.294 129 Y HN 0.592 nan 8.280 nan 0.000 0.480 130 E N 1.257 121.493 120.200 0.060 0.000 2.331 130 E HA 0.255 4.605 4.350 -0.000 0.000 0.275 130 E C -1.762 174.933 176.600 0.158 0.000 0.895 130 E CA -0.871 55.517 56.400 -0.020 0.000 0.753 130 E CB 2.372 32.060 29.700 -0.018 0.000 1.216 130 E HN 0.819 nan 8.360 nan 0.000 0.434 131 Q N 1.759 121.637 119.800 0.130 0.000 2.259 131 Q HA 0.452 4.792 4.340 -0.000 0.000 0.249 131 Q C -1.059 174.964 176.000 0.038 0.000 0.914 131 Q CA -0.008 55.876 55.803 0.135 0.000 0.904 131 Q CB 1.578 30.407 28.738 0.151 0.000 1.213 131 Q HN 0.487 nan 8.270 nan 0.000 0.428 132 S N 1.939 117.636 115.700 -0.004 0.000 2.724 132 S HA 0.379 4.849 4.470 -0.000 0.000 0.278 132 S C -1.992 172.567 174.600 -0.067 0.000 1.190 132 S CA -0.741 57.437 58.200 -0.036 0.000 0.860 132 S CB 1.251 64.425 63.200 -0.044 0.000 1.206 132 S HN 0.625 nan 8.310 nan 0.000 0.507 133 E N 0.781 120.932 120.200 -0.082 0.000 2.216 133 E HA 0.631 4.981 4.350 -0.000 0.000 0.260 133 E C -0.683 175.837 176.600 -0.133 0.000 0.880 133 E CA -0.526 55.816 56.400 -0.096 0.000 0.765 133 E CB 1.801 31.457 29.700 -0.074 0.000 1.174 133 E HN 0.367 nan 8.360 nan 0.000 0.417 134 R N 1.671 122.056 120.500 -0.192 0.000 2.831 134 R HA 0.546 4.886 4.340 -0.000 0.000 0.266 134 R C -0.714 175.408 176.300 -0.297 0.000 1.051 134 R CA -1.143 54.798 56.100 -0.264 0.000 0.943 134 R CB 2.035 32.110 30.300 -0.374 0.000 1.228 134 R HN 0.332 nan 8.270 nan 0.000 0.467 135 R N 0.811 121.136 120.500 -0.292 0.000 2.445 135 R HA 0.339 4.679 4.340 -0.000 0.000 0.308 135 R C -0.916 175.166 176.300 -0.363 0.000 0.961 135 R CA -0.561 55.425 56.100 -0.190 0.000 0.862 135 R CB 1.008 31.299 30.300 -0.014 0.000 1.144 135 R HN 0.295 nan 8.270 nan 0.000 0.447 136 F N 2.449 122.192 119.950 -0.345 0.000 2.506 136 F HA 0.119 4.645 4.527 -0.000 0.000 0.371 136 F C 1.331 176.941 175.800 -0.318 0.000 1.078 136 F CA 0.159 57.804 58.000 -0.591 0.000 1.195 136 F CB 0.819 38.931 39.000 -1.480 0.000 1.099 136 F HN 0.330 nan 8.300 nan 0.000 0.548 137 K N 2.770 123.045 120.400 -0.208 0.000 2.410 137 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 137 K C -0.334 176.283 176.600 0.029 0.000 1.023 137 K CA 0.158 56.281 56.287 -0.274 0.000 1.149 137 K CB 0.301 32.408 32.500 -0.655 0.000 0.859 137 K HN 0.648 nan 8.250 nan 0.000 0.514 138 E N 1.398 121.713 120.200 0.192 0.000 2.308 138 E HA 0.213 4.563 4.350 -0.000 0.000 0.275 138 E C -2.795 174.105 176.600 0.500 0.000 0.890 138 E CA -2.317 54.251 56.400 0.281 0.000 0.754 138 E CB 2.468 32.295 29.700 0.212 0.000 1.207 138 E HN -0.099 nan 8.360 nan 0.000 0.426 139 P HA 0.004 nan 4.420 nan 0.000 0.271 139 P C -0.607 176.875 177.300 0.304 0.000 1.216 139 P CA -0.233 63.075 63.100 0.347 0.000 0.776 139 P CB 0.428 32.234 31.700 0.177 0.000 0.881 140 F N 3.600 123.550 119.950 -0.000 0.000 2.502 140 F HA 0.185 4.712 4.527 -0.000 0.000 0.371 140 F C 0.864 176.616 175.800 -0.081 0.000 1.083 140 F CA -0.642 57.309 58.000 -0.080 0.000 1.174 140 F CB 0.304 39.013 39.000 -0.485 0.000 1.096 140 F HN 0.115 nan 8.300 nan 0.000 0.545 141 K N 6.166 126.138 120.400 -0.712 0.000 2.402 141 K HA 0.312 4.632 4.320 -0.000 0.000 0.285 141 K C -1.689 174.242 176.600 -1.115 0.000 1.054 141 K CA 0.492 56.324 56.287 -0.759 0.000 1.001 141 K CB -0.436 31.654 32.500 -0.683 0.000 0.946 141 K HN 0.612 nan 8.250 nan 0.000 0.473 142 Y N 0.000 120.018 120.300 -0.469 0.000 2.660 142 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 142 Y CA 0.000 57.932 58.100 -0.280 0.000 1.940 142 Y CB 0.000 38.286 38.460 -0.290 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758