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 3i8x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSQT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS N 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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 K N 2.688 123.141 120.400 0.089 0.000 1.991 2 K HA 0.101 4.421 4.320 0.000 0.000 0.212 2 K C 0.060 176.776 176.600 0.194 0.000 1.049 2 K CA 1.664 58.003 56.287 0.087 0.000 0.932 2 K CB 0.253 32.755 32.500 0.003 0.000 0.717 2 K HN 0.708 nan 8.250 nan 0.000 0.441 3 K N 1.103 121.558 120.400 0.091 0.000 2.249 3 K HA 0.237 4.557 4.320 0.000 0.000 0.280 3 K C -0.664 175.945 176.600 0.016 0.000 1.033 3 K CA -0.139 56.173 56.287 0.042 0.000 0.946 3 K CB 1.007 33.511 32.500 0.008 0.000 1.005 3 K HN 0.126 nan 8.250 nan 0.000 0.469 4 L N 1.578 122.771 121.223 -0.050 0.000 2.370 4 L HA 0.374 4.714 4.340 0.000 0.000 0.266 4 L C -0.327 176.494 176.870 -0.083 0.000 1.002 4 L CA -0.842 53.939 54.840 -0.099 0.000 0.818 4 L CB 2.430 44.359 42.059 -0.216 0.000 1.325 4 L HN 0.542 nan 8.230 nan 0.000 0.418 5 T N 3.505 118.033 114.554 -0.043 0.000 2.772 5 T HA 0.599 4.949 4.350 0.000 0.000 0.288 5 T C -0.252 174.459 174.700 0.018 0.000 0.994 5 T CA -0.198 61.903 62.100 0.001 0.000 0.951 5 T CB 0.578 69.476 68.868 0.050 0.000 0.933 5 T HN 0.239 nan 8.240 nan 0.000 0.447 6 I N 2.511 123.096 120.570 0.025 0.000 2.378 6 I HA 0.506 4.676 4.170 0.000 0.000 0.291 6 I C 0.898 177.082 176.117 0.113 0.000 0.992 6 I CA -0.978 60.350 61.300 0.046 0.000 1.154 6 I CB 1.757 39.772 38.000 0.026 0.000 1.315 6 I HN 0.636 nan 8.210 nan 0.000 0.448 7 G N 5.934 114.819 108.800 0.141 0.000 2.356 7 G HA2 0.533 4.493 3.960 0.000 0.000 0.298 7 G HA3 0.533 4.493 3.960 0.000 0.000 0.298 7 G C -1.135 173.818 174.900 0.089 0.000 1.145 7 G CA -0.384 44.797 45.100 0.135 0.000 0.850 7 G HN 0.406 nan 8.290 nan 0.000 0.487 8 L N 2.957 124.228 121.223 0.081 0.000 2.272 8 L HA 0.755 5.095 4.340 0.000 0.000 0.289 8 L C -0.495 176.392 176.870 0.027 0.000 1.032 8 L CA -0.774 54.111 54.840 0.075 0.000 0.810 8 L CB 1.106 43.249 42.059 0.141 0.000 1.205 8 L HN 0.471 nan 8.230 nan 0.000 0.422 9 I N 4.169 124.747 120.570 0.014 0.000 2.644 9 I HA 0.793 4.963 4.170 0.000 0.000 0.291 9 I C -0.574 175.533 176.117 -0.017 0.000 1.180 9 I CA -0.077 61.217 61.300 -0.010 0.000 1.040 9 I CB 1.842 39.839 38.000 -0.005 0.000 1.255 9 I HN 0.699 nan 8.210 nan 0.000 0.422 10 G N 4.559 113.335 108.800 -0.040 0.000 2.608 10 G HA2 0.276 4.236 3.960 0.000 0.000 0.291 10 G HA3 0.276 4.236 3.960 0.000 0.000 0.291 10 G C -1.654 173.181 174.900 -0.109 0.000 1.425 10 G CA -0.833 44.238 45.100 -0.048 0.000 0.787 10 G HN 0.518 nan 8.290 nan 0.000 0.484 11 N N 0.829 119.449 118.700 -0.133 0.000 2.381 11 N HA 0.332 5.072 4.740 0.000 0.000 0.241 11 N C -2.375 172.947 175.510 -0.313 0.000 1.279 11 N CA -0.695 52.161 53.050 -0.324 0.000 0.896 11 N CB 0.232 38.598 38.487 -0.202 0.000 1.118 11 N HN 0.160 nan 8.380 nan 0.000 0.438 12 P HA 0.011 nan 4.420 nan 0.000 0.269 12 P C -0.088 177.143 177.300 -0.116 0.000 1.209 12 P CA 0.271 63.225 63.100 -0.244 0.000 0.776 12 P CB 0.197 31.755 31.700 -0.237 0.000 0.876 13 N N -0.086 118.580 118.700 -0.057 0.000 2.725 13 N HA -0.216 4.524 4.740 0.000 0.000 0.249 13 N C 0.303 175.807 175.510 -0.011 0.000 1.103 13 N CA 0.448 53.488 53.050 -0.016 0.000 0.707 13 N CB -0.761 37.734 38.487 0.014 0.000 1.043 13 N HN 0.463 nan 8.380 nan 0.000 0.553 14 S N -1.296 114.387 115.700 -0.028 0.000 2.575 14 S HA 0.350 4.820 4.470 0.000 0.000 0.215 14 S C 1.390 175.987 174.600 -0.005 0.000 0.966 14 S CA 0.705 58.897 58.200 -0.013 0.000 0.911 14 S CB 0.953 64.139 63.200 -0.024 0.000 0.780 14 S HN 0.857 nan 8.310 nan 0.000 0.514 15 G N 1.973 110.770 108.800 -0.006 0.000 2.132 15 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 15 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 15 G C 0.536 175.442 174.900 0.009 0.000 1.000 15 G CA 0.409 45.510 45.100 0.002 0.000 0.693 15 G HN 0.571 nan 8.290 nan 0.000 0.515 16 K N -0.454 119.948 120.400 0.003 0.000 2.103 16 K HA -0.001 4.319 4.320 0.000 0.000 0.204 16 K C 2.443 179.075 176.600 0.052 0.000 1.052 16 K CA 1.774 58.072 56.287 0.018 0.000 0.945 16 K CB -0.219 32.275 32.500 -0.012 0.000 0.722 16 K HN 0.278 nan 8.250 nan 0.000 0.443 17 T N 0.565 115.137 114.554 0.029 0.000 2.777 17 T HA -0.091 4.259 4.350 0.000 0.000 0.266 17 T C 1.700 176.463 174.700 0.104 0.000 1.040 17 T CA 1.818 63.951 62.100 0.054 0.000 1.141 17 T CB -0.357 68.518 68.868 0.012 0.000 0.868 17 T HN 0.360 nan 8.240 nan 0.000 0.444 18 T N 2.571 117.159 114.554 0.056 0.000 2.684 18 T HA -0.073 4.277 4.350 0.000 0.000 0.267 18 T C 1.875 176.599 174.700 0.040 0.000 1.036 18 T CA 0.914 63.038 62.100 0.041 0.000 1.148 18 T CB -0.502 68.376 68.868 0.017 0.000 0.863 18 T HN 0.090 nan 8.240 nan 0.000 0.436 19 L N 0.586 121.834 121.223 0.042 0.000 2.046 19 L HA 0.089 4.429 4.340 0.000 0.000 0.208 19 L C 2.049 178.931 176.870 0.020 0.000 1.077 19 L CA 1.511 56.358 54.840 0.012 0.000 0.747 19 L CB -0.928 41.138 42.059 0.011 0.000 0.896 19 L HN 0.269 nan 8.230 nan 0.000 0.432 20 F N 0.324 120.249 119.950 -0.042 0.000 2.126 20 F HA -0.270 4.257 4.527 0.000 0.000 0.299 20 F C 2.243 178.023 175.800 -0.033 0.000 1.096 20 F CA 1.928 59.910 58.000 -0.029 0.000 1.255 20 F CB -0.336 38.658 39.000 -0.009 0.000 0.997 20 F HN 0.236 nan 8.300 nan 0.000 0.479 21 N N 0.401 119.158 118.700 0.095 0.000 2.188 21 N HA -0.159 4.581 4.740 0.000 0.000 0.184 21 N C 1.773 177.225 175.510 -0.097 0.000 1.018 21 N CA 1.444 54.493 53.050 -0.001 0.000 0.858 21 N CB -0.510 38.023 38.487 0.077 0.000 0.989 21 N HN 0.534 nan 8.380 nan 0.000 0.426 22 Q N 0.155 119.900 119.800 -0.093 0.000 2.119 22 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 22 Q C 2.017 177.893 176.000 -0.207 0.000 0.972 22 Q CA 0.763 56.493 55.803 -0.122 0.000 0.847 22 Q CB -0.025 28.653 28.738 -0.099 0.000 0.903 22 Q HN 0.344 nan 8.270 nan 0.000 0.433 23 L N -0.018 121.023 121.223 -0.304 0.000 2.179 23 L HA -0.099 4.241 4.340 0.000 0.000 0.208 23 L C 2.458 179.111 176.870 -0.362 0.000 1.096 23 L CA 1.499 56.039 54.840 -0.499 0.000 0.779 23 L CB -0.201 41.439 42.059 -0.698 0.000 0.922 23 L HN 0.368 nan 8.230 nan 0.000 0.443 24 T N -4.553 109.807 114.554 -0.323 0.000 3.015 24 T HA 0.328 4.678 4.350 0.000 0.000 0.250 24 T C 1.361 175.977 174.700 -0.140 0.000 1.057 24 T CA 0.376 62.342 62.100 -0.224 0.000 1.066 24 T CB 0.316 68.913 68.868 -0.451 0.000 0.959 24 T HN 0.395 nan 8.240 nan 0.000 0.488 25 G N 2.191 110.910 108.800 -0.135 0.000 2.634 25 G HA2 -0.374 3.586 3.960 0.000 0.000 0.309 25 G HA3 -0.374 3.586 3.960 0.000 0.000 0.309 25 G C 1.083 175.954 174.900 -0.049 0.000 1.265 25 G CA 1.388 46.445 45.100 -0.072 0.000 0.998 25 G HN 1.351 nan 8.290 nan 0.000 0.551 26 S N -0.020 115.664 115.700 -0.026 0.000 2.631 26 S HA 0.226 4.696 4.470 0.000 0.000 0.217 26 S C 1.180 175.775 174.600 -0.008 0.000 0.958 26 S CA 0.759 58.953 58.200 -0.010 0.000 0.920 26 S CB 0.187 63.385 63.200 -0.004 0.000 0.776 26 S HN 0.673 nan 8.310 nan 0.000 0.517 27 R N 2.742 123.231 120.500 -0.019 0.000 4.680 27 R HA 0.230 4.570 4.340 0.000 0.000 0.222 27 R C 0.187 176.479 176.300 -0.013 0.000 1.803 27 R CA -0.067 56.026 56.100 -0.012 0.000 1.560 27 R CB -0.359 29.937 30.300 -0.006 0.000 1.412 27 R HN 0.717 nan 8.270 nan 0.000 0.815 28 Q N 0.157 119.963 119.800 0.010 0.000 2.501 28 Q HA 0.511 4.851 4.340 0.000 0.000 0.288 28 Q C -1.073 174.959 176.000 0.054 0.000 1.051 28 Q CA -1.348 54.486 55.803 0.052 0.000 0.788 28 Q CB 2.098 30.900 28.738 0.106 0.000 1.469 28 Q HN 0.031 nan 8.270 nan 0.000 0.416 29 R N 0.721 121.260 120.500 0.065 0.000 2.771 29 R HA 0.646 4.986 4.340 0.000 0.000 0.274 29 R C -2.090 174.215 176.300 0.009 0.000 0.987 29 R CA -0.678 55.436 56.100 0.024 0.000 0.908 29 R CB 2.159 32.459 30.300 0.001 0.000 1.213 29 R HN 0.549 nan 8.270 nan 0.000 0.468 30 V N 2.798 122.701 119.914 -0.019 0.000 2.384 30 V HA 0.639 4.759 4.120 0.000 0.000 0.287 30 V C 0.562 176.609 176.094 -0.078 0.000 1.020 30 V CA -0.050 62.220 62.300 -0.051 0.000 0.850 30 V CB 1.303 33.107 31.823 -0.032 0.000 0.987 30 V HN 0.953 nan 8.190 nan 0.000 0.436 31 G N 4.402 113.120 108.800 -0.136 0.000 3.122 31 G HA2 0.663 4.623 3.960 0.000 0.000 0.180 31 G HA3 0.663 4.623 3.960 0.000 0.000 0.180 31 G C -0.838 173.957 174.900 -0.175 0.000 1.279 31 G CA -0.656 44.352 45.100 -0.152 0.000 0.987 31 G HN 0.836 nan 8.290 nan 0.000 0.589 32 N N -2.434 116.150 118.700 -0.194 0.000 2.416 32 N HA 0.415 5.155 4.740 0.000 0.000 0.276 32 N C -1.581 173.812 175.510 -0.195 0.000 1.261 32 N CA -0.899 52.056 53.050 -0.157 0.000 0.790 32 N CB 1.273 39.742 38.487 -0.031 0.000 1.554 32 N HN 0.554 nan 8.380 nan 0.000 0.481 33 W N 0.750 122.038 121.300 -0.020 0.000 2.170 33 W HA 0.509 5.169 4.660 0.000 0.000 0.336 33 W C 0.664 177.180 176.519 -0.005 0.000 1.283 33 W CA -0.499 56.841 57.345 -0.008 0.000 1.224 33 W CB 0.599 30.051 29.460 -0.013 0.000 1.132 33 W HN 0.684 nan 8.180 nan 0.000 0.571 34 A N 2.990 125.957 122.820 0.245 0.000 2.526 34 A HA 0.413 4.733 4.320 0.000 0.000 0.267 34 A C 1.127 178.767 177.584 0.095 0.000 1.095 34 A CA 0.774 52.886 52.037 0.126 0.000 0.775 34 A CB -0.969 18.100 19.000 0.115 0.000 1.036 34 A HN 1.624 nan 8.150 nan 0.000 0.510 35 G N 0.949 109.787 108.800 0.064 0.000 2.171 35 G HA2 0.098 4.058 3.960 0.000 0.000 0.238 35 G HA3 0.098 4.058 3.960 0.000 0.000 0.238 35 G C 0.101 175.028 174.900 0.046 0.000 1.039 35 G CA 0.561 45.685 45.100 0.041 0.000 0.759 35 G HN 2.326 nan 8.290 nan 0.000 0.501 36 V N -5.265 114.690 119.914 0.068 0.000 3.202 36 V HA 0.803 4.923 4.120 0.000 0.000 0.306 36 V C 1.109 177.243 176.094 0.067 0.000 1.283 36 V CA 0.238 62.577 62.300 0.065 0.000 1.065 36 V CB 0.953 32.821 31.823 0.075 0.000 1.079 36 V HN 0.118 nan 8.190 nan 0.000 0.448 37 T N 0.612 115.198 114.554 0.053 0.000 2.788 37 T HA -0.014 4.336 4.350 0.000 0.000 0.268 37 T C 0.794 175.537 174.700 0.072 0.000 1.044 37 T CA 1.617 63.745 62.100 0.047 0.000 1.139 37 T CB -0.233 68.654 68.868 0.031 0.000 0.867 37 T HN 0.618 nan 8.240 nan 0.000 0.454 38 V N 2.766 122.751 119.914 0.119 0.000 2.599 38 V HA 0.052 4.172 4.120 0.000 0.000 0.300 38 V C 0.533 176.762 176.094 0.226 0.000 1.034 38 V CA -0.419 61.992 62.300 0.184 0.000 1.115 38 V CB 0.405 32.353 31.823 0.208 0.000 0.934 38 V HN 0.392 nan 8.190 nan 0.000 0.485 39 E N 5.105 125.387 120.200 0.136 0.000 2.344 39 E HA 0.171 4.521 4.350 0.000 0.000 0.270 39 E C 0.031 176.621 176.600 -0.017 0.000 1.021 39 E CA -0.535 55.881 56.400 0.027 0.000 0.887 39 E CB 0.540 30.241 29.700 0.002 0.000 0.997 39 E HN 0.589 nan 8.360 nan 0.000 0.429 40 R N 4.797 125.110 120.500 -0.312 0.000 2.272 40 R HA 0.192 4.532 4.340 0.000 0.000 0.323 40 R C -0.656 175.407 176.300 -0.394 0.000 1.002 40 R CA -0.584 55.119 56.100 -0.662 0.000 0.900 40 R CB 0.508 29.972 30.300 -1.394 0.000 1.151 40 R HN 0.385 nan 8.270 nan 0.000 0.507 41 K N 3.422 123.645 120.400 -0.296 0.000 2.234 41 K HA 0.183 4.503 4.320 0.000 0.000 0.282 41 K C -0.541 175.980 176.600 -0.132 0.000 1.039 41 K CA -0.181 55.967 56.287 -0.232 0.000 0.928 41 K CB 1.624 33.883 32.500 -0.403 0.000 1.039 41 K HN 0.547 nan 8.250 nan 0.000 0.470 42 E N 0.334 120.575 120.200 0.067 0.000 2.312 42 E HA 0.576 4.926 4.350 0.000 0.000 0.267 42 E C -0.528 176.237 176.600 0.275 0.000 0.894 42 E CA -0.900 55.611 56.400 0.185 0.000 0.773 42 E CB 2.293 32.008 29.700 0.025 0.000 1.241 42 E HN 0.718 nan 8.360 nan 0.000 0.432 43 G N 0.774 109.693 108.800 0.198 0.000 2.727 43 G HA2 0.412 4.372 3.960 0.000 0.000 0.289 43 G HA3 0.412 4.372 3.960 0.000 0.000 0.289 43 G C -1.435 173.467 174.900 0.004 0.000 1.418 43 G CA -0.468 44.645 45.100 0.023 0.000 0.818 43 G HN 0.206 nan 8.290 nan 0.000 0.486 44 Q N -0.732 119.066 119.800 -0.003 0.000 2.377 44 Q HA 0.716 5.056 4.340 0.000 0.000 0.271 44 Q C -1.301 174.762 176.000 0.105 0.000 1.077 44 Q CA -0.585 55.211 55.803 -0.011 0.000 0.820 44 Q CB 2.684 31.409 28.738 -0.021 0.000 1.347 44 Q HN 0.712 nan 8.270 nan 0.000 0.444 45 F N -2.322 117.594 119.950 -0.057 0.000 2.773 45 F HA 0.702 5.229 4.527 0.000 0.000 0.314 45 F C -1.124 174.668 175.800 -0.015 0.000 1.160 45 F CA -0.887 57.084 58.000 -0.047 0.000 0.920 45 F CB 1.093 40.052 39.000 -0.067 0.000 1.323 45 F HN 0.222 nan 8.300 nan 0.000 0.457 46 S N 0.279 116.083 115.700 0.175 0.000 2.568 46 S HA 0.792 5.262 4.470 0.000 0.000 0.302 46 S C -0.385 174.342 174.600 0.211 0.000 1.082 46 S CA -0.227 58.019 58.200 0.078 0.000 1.009 46 S CB 1.935 65.170 63.200 0.059 0.000 1.069 46 S HN 0.998 nan 8.310 nan 0.000 0.500 47 T N -1.407 113.229 114.554 0.137 0.000 2.804 47 T HA 0.397 4.747 4.350 0.000 0.000 0.272 47 T C 1.206 175.951 174.700 0.075 0.000 0.986 47 T CA -0.481 61.712 62.100 0.155 0.000 0.999 47 T CB 0.288 69.277 68.868 0.201 0.000 1.307 47 T HN 0.331 nan 8.240 nan 0.000 0.586 48 T N 0.712 115.300 114.554 0.057 0.000 2.788 48 T HA -0.045 4.305 4.350 0.000 0.000 0.268 48 T C 0.789 175.464 174.700 -0.042 0.000 1.044 48 T CA 1.627 63.734 62.100 0.012 0.000 1.139 48 T CB -0.410 68.466 68.868 0.013 0.000 0.867 48 T HN 0.635 nan 8.240 nan 0.000 0.454 49 D N -0.774 119.568 120.400 -0.096 0.000 2.449 49 D HA 0.127 4.767 4.640 0.000 0.000 0.210 49 D C 0.244 176.249 176.300 -0.493 0.000 1.094 49 D CA 0.201 54.016 54.000 -0.308 0.000 0.846 49 D CB 0.418 40.931 40.800 -0.478 0.000 1.003 49 D HN 0.393 nan 8.370 nan 0.000 0.504 50 H N 0.218 119.278 119.070 -0.016 0.000 2.768 50 H HA 0.390 4.946 4.556 0.000 0.000 0.371 50 H C -0.848 174.426 175.328 -0.090 0.000 1.151 50 H CA -0.615 55.403 56.048 -0.049 0.000 1.165 50 H CB 1.861 31.590 29.762 -0.055 0.000 1.722 50 H HN -0.163 nan 8.280 nan 0.000 0.543 51 Q N 1.933 121.750 119.800 0.029 0.000 2.331 51 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 51 Q C -1.400 174.511 176.000 -0.149 0.000 0.957 51 Q CA -0.578 55.183 55.803 -0.071 0.000 0.923 51 Q CB 0.918 29.628 28.738 -0.046 0.000 1.212 51 Q HN 0.395 nan 8.270 nan 0.000 0.443 52 V N 4.210 123.913 119.914 -0.352 0.000 2.398 52 V HA 0.441 4.561 4.120 0.000 0.000 0.286 52 V C -0.233 175.649 176.094 -0.353 0.000 1.026 52 V CA -0.670 61.344 62.300 -0.476 0.000 0.868 52 V CB 1.845 33.020 31.823 -1.079 0.000 0.982 52 V HN 0.838 nan 8.190 nan 0.000 0.443 53 T N 6.584 121.030 114.554 -0.181 0.000 2.728 53 T HA 0.439 4.789 4.350 0.000 0.000 0.296 53 T C -0.388 174.297 174.700 -0.026 0.000 0.940 53 T CA -0.109 61.942 62.100 -0.081 0.000 1.013 53 T CB 0.717 69.568 68.868 -0.028 0.000 0.912 53 T HN 0.366 nan 8.240 nan 0.000 0.484 54 L N 5.998 127.245 121.223 0.041 0.000 2.264 54 L HA 0.533 4.873 4.340 0.000 0.000 0.289 54 L C -0.700 176.310 176.870 0.234 0.000 1.044 54 L CA -0.340 54.599 54.840 0.165 0.000 0.807 54 L CB 0.917 43.136 42.059 0.266 0.000 1.192 54 L HN 0.387 nan 8.230 nan 0.000 0.425 55 V N 4.434 124.442 119.914 0.157 0.000 2.347 55 V HA 0.272 4.392 4.120 0.000 0.000 0.280 55 V C -0.407 175.703 176.094 0.028 0.000 1.021 55 V CA -0.724 61.605 62.300 0.049 0.000 0.847 55 V CB 1.368 33.131 31.823 -0.100 0.000 0.990 55 V HN 0.680 nan 8.190 nan 0.000 0.444 56 D N 5.138 125.500 120.400 -0.062 0.000 2.336 56 D HA 0.352 4.992 4.640 0.000 0.000 0.249 56 D C -0.256 176.031 176.300 -0.021 0.000 1.213 56 D CA 0.107 53.999 54.000 -0.180 0.000 0.870 56 D CB 0.604 40.967 40.800 -0.729 0.000 1.076 56 D HN 0.385 nan 8.370 nan 0.000 0.483 57 L N 4.785 126.004 121.223 -0.007 0.000 2.379 57 L HA 0.468 4.808 4.340 0.000 0.000 0.269 57 L C -1.856 174.982 176.870 -0.053 0.000 1.084 57 L CA -2.137 52.703 54.840 -0.000 0.000 0.802 57 L CB 1.013 43.023 42.059 -0.081 0.000 1.175 57 L HN 0.285 nan 8.230 nan 0.000 0.448 58 P HA 0.002 nan 4.420 nan 0.000 0.267 58 P C -0.137 177.092 177.300 -0.118 0.000 1.200 58 P CA -0.153 62.878 63.100 -0.115 0.000 0.772 58 P CB 0.402 31.991 31.700 -0.185 0.000 0.855 59 G N 1.285 110.014 108.800 -0.117 0.000 2.343 59 G HA2 0.405 4.365 3.960 0.000 0.000 0.254 59 G HA3 0.405 4.365 3.960 0.000 0.000 0.254 59 G C -0.440 174.343 174.900 -0.195 0.000 1.277 59 G CA 0.305 45.313 45.100 -0.154 0.000 0.909 59 G HN 0.518 nan 8.290 nan 0.000 0.502 60 T N 1.263 115.680 114.554 -0.229 0.000 2.942 60 T HA 0.345 4.695 4.350 0.000 0.000 0.327 60 T C 0.089 174.653 174.700 -0.226 0.000 1.360 60 T CA -0.527 61.449 62.100 -0.208 0.000 1.055 60 T CB 0.958 69.778 68.868 -0.080 0.000 1.261 60 T HN 0.346 nan 8.240 nan 0.000 0.485 61 Y N 1.727 122.042 120.300 0.025 0.000 2.517 61 Y HA 0.483 5.033 4.550 0.000 0.000 0.281 61 Y C 1.536 177.513 175.900 0.128 0.000 1.125 61 Y CA 0.111 58.239 58.100 0.047 0.000 1.283 61 Y CB 0.553 39.010 38.460 -0.006 0.000 1.042 61 Y HN 0.489 nan 8.280 nan 0.000 0.547 62 S N -1.489 114.363 115.700 0.254 0.000 2.567 62 S HA 0.372 4.842 4.470 0.000 0.000 0.270 62 S C -0.126 174.580 174.600 0.177 0.000 1.152 62 S CA -0.668 57.705 58.200 0.288 0.000 0.835 62 S CB 0.396 63.810 63.200 0.356 0.000 1.115 62 S HN 0.096 nan 8.310 nan 0.000 0.459 63 L N 2.029 123.365 121.223 0.189 0.000 2.509 63 L HA 0.234 4.574 4.340 0.000 0.000 0.222 63 L C 0.936 177.906 176.870 0.167 0.000 1.123 63 L CA 0.669 55.592 54.840 0.137 0.000 0.856 63 L CB -0.139 41.988 42.059 0.113 0.000 0.985 63 L HN 0.858 nan 8.230 nan 0.000 0.456 64 T N -4.540 110.138 114.554 0.206 0.000 2.778 64 T HA 0.529 4.880 4.350 0.000 0.000 0.293 64 T C -0.379 174.416 174.700 0.158 0.000 1.144 64 T CA -0.620 61.592 62.100 0.186 0.000 1.010 64 T CB 2.544 71.548 68.868 0.225 0.000 1.325 64 T HN -0.227 nan 8.240 nan 0.000 0.515 65 T N 1.149 115.789 114.554 0.143 0.000 2.916 65 T HA 0.493 4.843 4.350 0.000 0.000 0.298 65 T C 0.653 175.451 174.700 0.164 0.000 1.031 65 T CA -0.747 61.434 62.100 0.135 0.000 0.993 65 T CB 1.432 70.348 68.868 0.080 0.000 1.045 65 T HN 0.530 nan 8.240 nan 0.000 0.454 66 I N 1.321 121.969 120.570 0.131 0.000 2.385 66 I HA 0.032 4.202 4.170 0.000 0.000 0.244 66 I C 1.952 178.123 176.117 0.089 0.000 1.089 66 I CA 0.971 62.333 61.300 0.104 0.000 1.410 66 I CB -0.819 37.234 38.000 0.090 0.000 1.117 66 I HN 0.520 nan 8.210 nan 0.000 0.429 67 S N 0.107 115.851 115.700 0.074 0.000 2.540 67 S HA 0.174 4.644 4.470 0.000 0.000 0.218 67 S C 0.717 175.352 174.600 0.060 0.000 0.977 67 S CA -0.068 58.163 58.200 0.052 0.000 0.918 67 S CB 0.067 63.285 63.200 0.030 0.000 0.806 67 S HN 0.561 nan 8.310 nan 0.000 0.496 68 S N 0.253 116.008 115.700 0.091 0.000 2.757 68 S HA 0.457 4.927 4.470 0.000 0.000 0.285 68 S C -1.408 173.297 174.600 0.175 0.000 1.196 68 S CA -0.878 57.381 58.200 0.099 0.000 0.856 68 S CB 0.920 64.152 63.200 0.054 0.000 1.212 68 S HN 0.119 nan 8.310 nan 0.000 0.516 69 Q N 0.244 120.129 119.800 0.142 0.000 2.340 69 Q HA 0.423 4.763 4.340 0.000 0.000 0.249 69 Q C -0.710 175.249 176.000 -0.068 0.000 0.957 69 Q CA -0.007 55.889 55.803 0.154 0.000 0.882 69 Q CB 0.955 29.753 28.738 0.101 0.000 1.235 69 Q HN 0.696 nan 8.270 nan 0.000 0.439 70 T N 1.743 116.018 114.554 -0.464 0.000 2.767 70 T HA 0.305 4.655 4.350 0.000 0.000 0.288 70 T C -0.259 174.248 174.700 -0.321 0.000 0.963 70 T CA -0.502 61.284 62.100 -0.524 0.000 1.019 70 T CB 0.521 68.790 68.868 -0.998 0.000 0.923 70 T HN 0.717 nan 8.240 nan 0.000 0.468 71 S N 4.579 120.177 115.700 -0.169 0.000 2.608 71 S HA 0.211 4.681 4.470 0.000 0.000 0.261 71 S C 1.393 175.925 174.600 -0.114 0.000 1.314 71 S CA -0.800 57.336 58.200 -0.107 0.000 0.992 71 S CB 0.477 63.642 63.200 -0.060 0.000 0.935 71 S HN 0.571 nan 8.310 nan 0.000 0.564 72 L N 0.701 121.872 121.223 -0.087 0.000 2.056 72 L HA 0.009 4.349 4.340 0.000 0.000 0.207 72 L C 1.760 178.555 176.870 -0.124 0.000 1.078 72 L CA 1.932 56.717 54.840 -0.091 0.000 0.749 72 L CB -1.281 40.739 42.059 -0.066 0.000 0.901 72 L HN 0.748 nan 8.230 nan 0.000 0.433 73 D N -0.281 120.049 120.400 -0.117 0.000 2.123 73 D HA -0.195 4.445 4.640 0.000 0.000 0.196 73 D C 2.108 178.323 176.300 -0.141 0.000 0.992 73 D CA 1.394 55.305 54.000 -0.148 0.000 0.833 73 D CB 0.021 40.755 40.800 -0.109 0.000 0.954 73 D HN 0.491 nan 8.370 nan 0.000 0.455 74 E N 0.277 120.421 120.200 -0.093 0.000 2.051 74 E HA -0.191 4.159 4.350 0.000 0.000 0.192 74 E C 2.202 178.773 176.600 -0.049 0.000 0.991 74 E CA 0.844 57.209 56.400 -0.058 0.000 0.799 74 E CB -0.059 29.617 29.700 -0.041 0.000 0.748 74 E HN 0.390 nan 8.360 nan 0.000 0.449 75 Q N 0.285 120.045 119.800 -0.066 0.000 2.084 75 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 75 Q C 2.293 178.277 176.000 -0.027 0.000 0.978 75 Q CA 1.073 56.869 55.803 -0.013 0.000 0.844 75 Q CB -0.093 28.619 28.738 -0.042 0.000 0.898 75 Q HN 0.329 nan 8.270 nan 0.000 0.426 76 I N 0.619 121.088 120.570 -0.168 0.000 2.142 76 I HA -0.299 3.871 4.170 0.000 0.000 0.240 76 I C 2.452 178.384 176.117 -0.309 0.000 1.078 76 I CA 1.093 62.180 61.300 -0.354 0.000 1.343 76 I CB -0.429 37.142 38.000 -0.715 0.000 1.046 76 I HN 0.170 nan 8.210 nan 0.000 0.405 77 A N -0.413 122.259 122.820 -0.246 0.000 1.877 77 A HA -0.289 4.031 4.320 0.000 0.000 0.216 77 A C 2.521 180.096 177.584 -0.015 0.000 1.186 77 A CA 1.998 53.949 52.037 -0.143 0.000 0.620 77 A CB -1.384 17.551 19.000 -0.108 0.000 0.822 77 A HN 0.617 nan 8.150 nan 0.000 0.443 78 C N -1.357 117.952 119.300 0.014 0.000 2.453 78 C HA -0.116 4.344 4.460 0.000 0.000 0.277 78 C C 2.648 177.672 174.990 0.058 0.000 1.262 78 C CA 1.381 60.418 59.018 0.031 0.000 1.718 78 C CB -1.357 26.436 27.740 0.089 0.000 2.031 78 C HN 0.742 nan 8.230 nan 0.000 0.480 79 H N -1.663 117.466 119.070 0.098 0.000 2.353 79 H HA -0.183 4.373 4.556 0.000 0.000 0.300 79 H C 2.087 177.477 175.328 0.103 0.000 1.090 79 H CA 2.429 58.583 56.048 0.176 0.000 1.327 79 H CB -0.686 29.184 29.762 0.181 0.000 1.383 79 H HN 0.694 nan 8.280 nan 0.000 0.508 80 Y N 1.026 121.362 120.300 0.061 0.000 2.145 80 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 80 Y C 2.609 178.492 175.900 -0.027 0.000 1.145 80 Y CA 1.515 59.645 58.100 0.051 0.000 1.148 80 Y CB -0.342 38.154 38.460 0.060 0.000 0.981 80 Y HN 0.113 nan 8.280 nan 0.000 0.507 81 I N 0.195 120.756 120.570 -0.016 0.000 2.226 81 I HA -0.302 3.869 4.170 0.000 0.000 0.245 81 I C 2.236 178.212 176.117 -0.234 0.000 1.100 81 I CA 1.549 62.779 61.300 -0.116 0.000 1.374 81 I CB -1.368 36.580 38.000 -0.088 0.000 1.057 81 I HN 0.341 nan 8.210 nan 0.000 0.413 82 L N 0.660 121.731 121.223 -0.252 0.000 2.478 82 L HA -0.083 4.257 4.340 0.000 0.000 0.223 82 L C 2.613 179.334 176.870 -0.249 0.000 1.140 82 L CA 0.806 55.485 54.840 -0.269 0.000 0.842 82 L CB -0.518 41.332 42.059 -0.349 0.000 0.953 82 L HN 0.296 nan 8.230 nan 0.000 0.452 83 S N -0.040 115.473 115.700 -0.311 0.000 2.399 83 S HA -0.099 4.371 4.470 0.000 0.000 0.231 83 S C 1.796 176.258 174.600 -0.231 0.000 1.022 83 S CA 0.886 58.917 58.200 -0.281 0.000 0.983 83 S CB -0.385 62.634 63.200 -0.302 0.000 0.803 83 S HN 0.537 nan 8.310 nan 0.000 0.480 84 G N 1.123 109.761 108.800 -0.271 0.000 2.162 84 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 84 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 84 G C 0.372 175.150 174.900 -0.202 0.000 0.976 84 G CA 0.750 45.728 45.100 -0.203 0.000 0.655 84 G HN 0.619 nan 8.290 nan 0.000 0.533 85 D N 0.584 120.800 120.400 -0.307 0.000 2.133 85 D HA 0.180 4.820 4.640 0.000 0.000 0.195 85 D C 1.789 178.031 176.300 -0.097 0.000 0.997 85 D CA 1.932 55.811 54.000 -0.202 0.000 0.840 85 D CB -0.218 40.437 40.800 -0.242 0.000 0.947 85 D HN 1.101 nan 8.370 nan 0.000 0.452 86 A N -0.009 122.739 122.820 -0.120 0.000 2.363 86 A HA 0.184 4.504 4.320 0.000 0.000 0.270 86 A C 0.807 178.377 177.584 -0.023 0.000 1.121 86 A CA -0.372 51.679 52.037 0.023 0.000 0.800 86 A CB 0.622 19.696 19.000 0.123 0.000 1.052 86 A HN 0.180 nan 8.150 nan 0.000 0.493 87 D N 0.418 120.809 120.400 -0.016 0.000 2.183 87 D HA 0.078 4.718 4.640 0.000 0.000 0.203 87 D C 0.609 176.881 176.300 -0.047 0.000 0.969 87 D CA 1.716 55.700 54.000 -0.027 0.000 0.842 87 D CB -0.082 40.697 40.800 -0.034 0.000 0.957 87 D HN 0.636 nan 8.370 nan 0.000 0.484 88 L N -3.215 117.961 121.223 -0.078 0.000 2.838 88 L HA 0.492 4.833 4.340 0.000 0.000 0.266 88 L C -1.774 175.035 176.870 -0.102 0.000 1.040 88 L CA -1.093 53.653 54.840 -0.157 0.000 0.906 88 L CB 1.883 43.716 42.059 -0.376 0.000 1.501 88 L HN -0.338 nan 8.230 nan 0.000 0.407 89 L N 1.667 122.814 121.223 -0.128 0.000 2.362 89 L HA 0.601 4.941 4.340 0.000 0.000 0.271 89 L C -0.882 175.941 176.870 -0.078 0.000 1.002 89 L CA -0.589 54.218 54.840 -0.055 0.000 0.818 89 L CB 2.289 44.327 42.059 -0.034 0.000 1.298 89 L HN 0.522 nan 8.230 nan 0.000 0.420 90 I N 2.872 123.428 120.570 -0.024 0.000 2.312 90 I HA 0.193 4.363 4.170 0.000 0.000 0.290 90 I C 0.010 176.124 176.117 -0.004 0.000 1.008 90 I CA -0.081 61.209 61.300 -0.016 0.000 1.226 90 I CB 1.134 39.146 38.000 0.019 0.000 1.371 90 I HN 0.605 nan 8.210 nan 0.000 0.468 91 N N 6.881 125.573 118.700 -0.013 0.000 2.485 91 N HA 0.289 5.029 4.740 0.000 0.000 0.243 91 N C -0.978 174.532 175.510 0.000 0.000 0.987 91 N CA -0.537 52.509 53.050 -0.006 0.000 0.940 91 N CB 1.135 39.616 38.487 -0.010 0.000 1.122 91 N HN 0.261 nan 8.380 nan 0.000 0.509 92 V N 3.618 123.534 119.914 0.002 0.000 2.455 92 V HA 0.241 4.361 4.120 0.000 0.000 0.273 92 V C 0.300 176.398 176.094 0.005 0.000 1.045 92 V CA -0.500 61.801 62.300 0.003 0.000 0.976 92 V CB 1.019 32.844 31.823 0.003 0.000 0.993 92 V HN 0.318 nan 8.190 nan 0.000 0.475 93 V N 3.747 123.667 119.914 0.010 0.000 2.487 93 V HA 0.334 4.454 4.120 0.000 0.000 0.298 93 V C -0.328 175.777 176.094 0.019 0.000 1.028 93 V CA -0.649 61.662 62.300 0.019 0.000 0.860 93 V CB 2.041 33.878 31.823 0.022 0.000 0.991 93 V HN 0.973 nan 8.190 nan 0.000 0.427 94 D N 4.124 124.540 120.400 0.026 0.000 2.336 94 D HA 0.341 4.981 4.640 0.000 0.000 0.249 94 D C 1.059 177.375 176.300 0.026 0.000 1.213 94 D CA 0.197 54.212 54.000 0.025 0.000 0.870 94 D CB 1.800 42.619 40.800 0.033 0.000 1.076 94 D HN 0.608 nan 8.370 nan 0.000 0.483 95 A N 3.180 126.011 122.820 0.019 0.000 2.131 95 A HA -0.143 4.177 4.320 0.000 0.000 0.220 95 A C 1.946 179.540 177.584 0.017 0.000 1.158 95 A CA 1.628 53.675 52.037 0.016 0.000 0.665 95 A CB -0.447 18.560 19.000 0.012 0.000 0.795 95 A HN 0.603 nan 8.150 nan 0.000 0.460 96 S N -1.066 114.646 115.700 0.019 0.000 2.593 96 S HA 0.096 4.566 4.470 0.000 0.000 0.217 96 S C 0.460 175.073 174.600 0.023 0.000 0.966 96 S CA 0.075 58.286 58.200 0.019 0.000 0.914 96 S CB -0.050 63.160 63.200 0.017 0.000 0.776 96 S HN 0.491 nan 8.310 nan 0.000 0.523 97 N N 0.911 119.630 118.700 0.030 0.000 2.664 97 N HA 0.250 4.990 4.740 0.000 0.000 0.287 97 N C 0.079 175.615 175.510 0.043 0.000 1.869 97 N CA -0.110 52.962 53.050 0.037 0.000 0.832 97 N CB 1.233 39.751 38.487 0.051 0.000 1.293 97 N HN 0.193 nan 8.380 nan 0.000 0.498 98 L N 1.078 122.320 121.223 0.031 0.000 2.027 98 L HA 0.003 4.343 4.340 0.000 0.000 0.206 98 L C 2.293 179.185 176.870 0.037 0.000 1.074 98 L CA 2.000 56.858 54.840 0.031 0.000 0.745 98 L CB -0.132 41.938 42.059 0.017 0.000 0.898 98 L HN 0.328 nan 8.230 nan 0.000 0.433 99 E N -0.413 119.801 120.200 0.024 0.000 2.070 99 E HA -0.345 4.005 4.350 0.000 0.000 0.197 99 E C 2.419 179.055 176.600 0.061 0.000 1.004 99 E CA 1.668 58.080 56.400 0.021 0.000 0.805 99 E CB -0.186 29.511 29.700 -0.005 0.000 0.744 99 E HN 0.463 nan 8.360 nan 0.000 0.451 100 R N 0.267 120.804 120.500 0.061 0.000 2.115 100 R HA -0.049 4.291 4.340 0.000 0.000 0.230 100 R C 1.932 178.319 176.300 0.145 0.000 1.111 100 R CA 1.690 57.836 56.100 0.076 0.000 0.976 100 R CB -0.075 30.246 30.300 0.036 0.000 0.870 100 R HN 0.231 nan 8.270 nan 0.000 0.445 101 N N 0.056 118.834 118.700 0.131 0.000 2.409 101 N HA -0.068 4.672 4.740 0.000 0.000 0.179 101 N C 1.387 176.978 175.510 0.136 0.000 1.032 101 N CA 0.661 53.794 53.050 0.139 0.000 0.898 101 N CB 0.153 38.694 38.487 0.090 0.000 0.971 101 N HN 0.282 nan 8.380 nan 0.000 0.441 102 L N 0.008 121.305 121.223 0.122 0.000 2.478 102 L HA -0.100 4.240 4.340 0.000 0.000 0.223 102 L C 2.061 179.013 176.870 0.136 0.000 1.140 102 L CA 0.395 55.294 54.840 0.099 0.000 0.842 102 L CB -0.309 41.785 42.059 0.059 0.000 0.953 102 L HN 0.196 nan 8.230 nan 0.000 0.452 103 Y N 0.452 120.792 120.300 0.066 0.000 2.145 103 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 103 Y C 2.362 178.322 175.900 0.100 0.000 1.145 103 Y CA 1.681 59.834 58.100 0.089 0.000 1.148 103 Y CB 0.079 38.599 38.460 0.101 0.000 0.981 103 Y HN 0.093 nan 8.280 nan 0.000 0.507 104 L N -0.251 121.143 121.223 0.286 0.000 2.046 104 L HA -0.178 4.162 4.340 0.000 0.000 0.208 104 L C 2.209 179.109 176.870 0.049 0.000 1.077 104 L CA 2.548 57.481 54.840 0.155 0.000 0.747 104 L CB -1.167 40.976 42.059 0.141 0.000 0.896 104 L HN 0.257 nan 8.230 nan 0.000 0.432 105 T N -0.051 114.531 114.554 0.047 0.000 2.699 105 T HA -0.243 4.107 4.350 0.000 0.000 0.268 105 T C 1.821 176.511 174.700 -0.016 0.000 1.036 105 T CA 1.802 63.908 62.100 0.010 0.000 1.147 105 T CB -0.553 68.327 68.868 0.021 0.000 0.862 105 T HN 0.311 nan 8.240 nan 0.000 0.446 106 L N 1.097 122.309 121.223 -0.019 0.000 2.046 106 L HA -0.108 4.232 4.340 0.000 0.000 0.208 106 L C 2.524 179.373 176.870 -0.034 0.000 1.077 106 L CA 1.702 56.524 54.840 -0.029 0.000 0.747 106 L CB -0.750 41.277 42.059 -0.053 0.000 0.896 106 L HN 0.268 nan 8.230 nan 0.000 0.432 107 Q N -0.667 119.104 119.800 -0.047 0.000 2.030 107 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 107 Q C 2.269 178.107 176.000 -0.270 0.000 0.986 107 Q CA 2.198 57.956 55.803 -0.076 0.000 0.843 107 Q CB -0.424 28.313 28.738 -0.003 0.000 0.904 107 Q HN 0.541 nan 8.270 nan 0.000 0.420 108 L N 0.277 121.389 121.223 -0.184 0.000 2.042 108 L HA -0.219 4.121 4.340 0.000 0.000 0.210 108 L C 2.353 179.120 176.870 -0.171 0.000 1.076 108 L CA 1.006 55.731 54.840 -0.192 0.000 0.749 108 L CB -0.463 41.533 42.059 -0.106 0.000 0.893 108 L HN 0.242 nan 8.230 nan 0.000 0.432 109 L N -0.877 120.281 121.223 -0.109 0.000 2.131 109 L HA -0.100 4.240 4.340 0.000 0.000 0.206 109 L C 2.513 179.343 176.870 -0.065 0.000 1.087 109 L CA 0.841 55.642 54.840 -0.063 0.000 0.767 109 L CB -0.362 41.682 42.059 -0.024 0.000 0.917 109 L HN 0.250 nan 8.230 nan 0.000 0.441 110 E N 0.276 120.430 120.200 -0.077 0.000 2.204 110 E HA -0.166 4.184 4.350 0.000 0.000 0.194 110 E C 2.089 178.589 176.600 -0.166 0.000 0.989 110 E CA 0.885 57.265 56.400 -0.033 0.000 0.824 110 E CB 0.022 29.805 29.700 0.138 0.000 0.756 110 E HN 0.481 nan 8.360 nan 0.000 0.477 111 L N -0.370 120.619 121.223 -0.389 0.000 2.599 111 L HA 0.066 4.406 4.340 0.000 0.000 0.230 111 L C 1.382 178.129 176.870 -0.206 0.000 1.141 111 L CA 0.405 54.994 54.840 -0.418 0.000 0.877 111 L CB 0.033 41.711 42.059 -0.635 0.000 1.009 111 L HN 0.253 nan 8.230 nan 0.000 0.447 112 G N 0.304 109.025 108.800 -0.132 0.000 2.148 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 112 G C 0.291 175.155 174.900 -0.060 0.000 0.981 112 G CA -0.248 44.810 45.100 -0.069 0.000 0.670 112 G HN 0.161 nan 8.290 nan 0.000 0.528 113 I N 1.219 121.733 120.570 -0.094 0.000 2.533 113 I HA 0.220 4.390 4.170 0.000 0.000 0.284 113 I C -1.764 174.336 176.117 -0.028 0.000 1.109 113 I CA -3.078 58.177 61.300 -0.075 0.000 1.412 113 I CB 0.102 38.035 38.000 -0.111 0.000 1.396 113 I HN -0.136 nan 8.210 nan 0.000 0.543 114 P HA 0.021 nan 4.420 nan 0.000 0.261 114 P C -0.578 176.624 177.300 -0.165 0.000 1.183 114 P CA 0.235 63.369 63.100 0.057 0.000 0.761 114 P CB 0.390 32.160 31.700 0.116 0.000 0.785 115 C N 4.998 124.198 119.300 -0.166 0.000 2.609 115 C HA 0.578 5.038 4.460 0.000 0.000 0.313 115 C C -0.318 174.571 174.990 -0.168 0.000 1.175 115 C CA -0.339 58.584 59.018 -0.158 0.000 1.434 115 C CB 0.689 28.400 27.740 -0.048 0.000 2.005 115 C HN 0.473 nan 8.230 nan 0.000 0.471 116 I N 3.554 124.028 120.570 -0.160 0.000 2.436 116 I HA 0.397 4.567 4.170 0.000 0.000 0.289 116 I C -0.347 175.751 176.117 -0.032 0.000 1.010 116 I CA -0.493 60.765 61.300 -0.069 0.000 1.098 116 I CB 1.735 39.692 38.000 -0.071 0.000 1.266 116 I HN 0.218 nan 8.210 nan 0.000 0.434 117 V N 5.651 125.562 119.914 -0.005 0.000 2.432 117 V HA 0.475 4.595 4.120 0.000 0.000 0.271 117 V C 0.499 176.595 176.094 0.003 0.000 1.046 117 V CA -0.381 61.919 62.300 0.001 0.000 0.945 117 V CB 1.274 33.102 31.823 0.009 0.000 0.992 117 V HN 0.815 nan 8.190 nan 0.000 0.471 118 A N 6.755 129.576 122.820 0.001 0.000 2.253 118 A HA 0.600 4.920 4.320 0.000 0.000 0.316 118 A C -0.468 177.118 177.584 0.003 0.000 1.327 118 A CA -0.404 51.633 52.037 0.001 0.000 0.917 118 A CB 0.294 19.292 19.000 -0.003 0.000 1.162 118 A HN 0.804 nan 8.150 nan 0.000 0.535 119 L N 3.626 124.851 121.223 0.004 0.000 2.261 119 L HA 0.266 4.606 4.340 0.000 0.000 0.289 119 L C -0.335 176.537 176.870 0.004 0.000 1.059 119 L CA -0.321 54.523 54.840 0.007 0.000 0.816 119 L CB 0.652 42.716 42.059 0.008 0.000 1.191 119 L HN 0.785 nan 8.230 nan 0.000 0.431 120 N N 4.237 122.940 118.700 0.005 0.000 2.592 120 N HA 0.490 5.230 4.740 0.000 0.000 0.292 120 N C 0.319 175.833 175.510 0.006 0.000 1.260 120 N CA -0.387 52.665 53.050 0.004 0.000 0.910 120 N CB 1.357 39.846 38.487 0.003 0.000 1.257 120 N HN 0.489 nan 8.380 nan 0.000 0.569 121 M N 0.287 119.890 119.600 0.005 0.000 2.653 121 M HA -0.220 4.260 4.480 0.000 0.000 0.203 121 M C 0.389 176.693 176.300 0.006 0.000 0.502 121 M CA 0.422 55.727 55.300 0.007 0.000 0.601 121 M CB -2.233 30.373 32.600 0.011 0.000 2.228 121 M HN 0.516 nan 8.290 nan 0.000 0.711 122 L N 0.570 121.795 121.223 0.004 0.000 2.093 122 L HA -0.198 4.142 4.340 0.000 0.000 0.208 122 L C 2.442 179.314 176.870 0.004 0.000 1.085 122 L CA 2.173 57.015 54.840 0.004 0.000 0.755 122 L CB -0.586 41.474 42.059 0.002 0.000 0.904 122 L HN 0.539 nan 8.230 nan 0.000 0.435 123 D N 0.639 121.041 120.400 0.003 0.000 2.144 123 D HA -0.225 4.415 4.640 0.000 0.000 0.199 123 D C 2.078 178.381 176.300 0.004 0.000 0.984 123 D CA 1.344 55.346 54.000 0.003 0.000 0.834 123 D CB -0.301 40.500 40.800 0.002 0.000 0.955 123 D HN 0.395 nan 8.370 nan 0.000 0.465 124 I N 1.400 121.973 120.570 0.006 0.000 2.202 124 I HA -0.213 3.957 4.170 0.000 0.000 0.242 124 I C 2.870 178.991 176.117 0.007 0.000 1.091 124 I CA 1.118 62.423 61.300 0.007 0.000 1.368 124 I CB -0.379 37.627 38.000 0.009 0.000 1.058 124 I HN 0.019 nan 8.210 nan 0.000 0.410 125 A N 0.268 123.093 122.820 0.008 0.000 1.933 125 A HA -0.252 4.068 4.320 0.000 0.000 0.218 125 A C 2.205 179.793 177.584 0.006 0.000 1.175 125 A CA 1.820 53.861 52.037 0.008 0.000 0.628 125 A CB -0.549 18.456 19.000 0.008 0.000 0.814 125 A HN 0.428 nan 8.150 nan 0.000 0.444 126 E N -0.282 119.921 120.200 0.005 0.000 2.028 126 E HA -0.166 4.184 4.350 0.000 0.000 0.191 126 E C 2.030 178.632 176.600 0.004 0.000 0.988 126 E CA 1.407 57.810 56.400 0.004 0.000 0.799 126 E CB -0.090 29.612 29.700 0.003 0.000 0.755 126 E HN 0.576 nan 8.360 nan 0.000 0.447 127 K N 0.198 120.601 120.400 0.004 0.000 2.113 127 K HA -0.209 4.111 4.320 0.000 0.000 0.208 127 K C 1.805 178.408 176.600 0.004 0.000 1.047 127 K CA 1.512 57.802 56.287 0.004 0.000 0.928 127 K CB -0.041 32.462 32.500 0.004 0.000 0.716 127 K HN 0.177 nan 8.250 nan 0.000 0.446 128 Q N 0.657 120.460 119.800 0.005 0.000 2.373 128 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 128 Q C -0.588 175.415 176.000 0.005 0.000 0.942 128 Q CA -0.174 55.632 55.803 0.005 0.000 0.953 128 Q CB 0.191 28.933 28.738 0.007 0.000 1.022 128 Q HN 0.270 nan 8.270 nan 0.000 0.502 129 N N 0.346 119.048 118.700 0.004 0.000 2.721 129 N HA -0.211 4.529 4.740 0.000 0.000 0.249 129 N C -0.846 174.666 175.510 0.004 0.000 1.072 129 N CA 0.960 54.012 53.050 0.004 0.000 0.710 129 N CB -1.620 36.869 38.487 0.003 0.000 0.993 129 N HN 0.377 nan 8.380 nan 0.000 0.547 130 I N 1.376 121.948 120.570 0.004 0.000 2.315 130 I HA 0.192 4.362 4.170 0.000 0.000 0.291 130 I C 0.903 177.022 176.117 0.004 0.000 1.006 130 I CA -0.463 60.840 61.300 0.004 0.000 1.265 130 I CB 0.792 38.795 38.000 0.006 0.000 1.387 130 I HN -0.004 nan 8.210 nan 0.000 0.475 131 R N 6.729 127.231 120.500 0.003 0.000 2.599 131 R HA 0.787 5.127 4.340 0.000 0.000 0.295 131 R C -1.447 174.855 176.300 0.002 0.000 0.963 131 R CA -0.816 55.285 56.100 0.003 0.000 0.883 131 R CB 1.897 32.198 30.300 0.002 0.000 1.171 131 R HN 0.455 nan 8.270 nan 0.000 0.450 132 I N 1.429 122.001 120.570 0.003 0.000 2.418 132 I HA 0.185 4.356 4.170 0.000 0.000 0.287 132 I C -0.116 176.003 176.117 0.003 0.000 1.008 132 I CA -0.657 60.645 61.300 0.003 0.000 1.104 132 I CB 2.289 40.292 38.000 0.005 0.000 1.264 132 I HN 0.669 nan 8.210 nan 0.000 0.438 133 E N 5.478 125.679 120.200 0.002 0.000 2.029 133 E HA 0.120 4.470 4.350 0.000 0.000 0.276 133 E C 0.639 177.241 176.600 0.004 0.000 1.163 133 E CA -0.234 56.168 56.400 0.002 0.000 0.909 133 E CB 0.683 30.384 29.700 0.001 0.000 1.046 133 E HN 0.497 nan 8.360 nan 0.000 0.406 134 I N 4.348 124.922 120.570 0.006 0.000 2.226 134 I HA -0.266 3.904 4.170 0.000 0.000 0.245 134 I C 1.629 177.752 176.117 0.009 0.000 1.100 134 I CA 1.190 62.495 61.300 0.008 0.000 1.374 134 I CB -0.190 37.816 38.000 0.009 0.000 1.057 134 I HN 0.542 nan 8.210 nan 0.000 0.413 135 D N 0.419 120.824 120.400 0.008 0.000 2.144 135 D HA -0.090 4.550 4.640 0.000 0.000 0.200 135 D C 2.323 178.627 176.300 0.007 0.000 0.978 135 D CA 1.428 55.433 54.000 0.008 0.000 0.833 135 D CB -0.295 40.509 40.800 0.007 0.000 0.961 135 D HN 0.327 nan 8.370 nan 0.000 0.470 136 A N 0.851 123.673 122.820 0.004 0.000 1.883 136 A HA -0.172 4.148 4.320 0.000 0.000 0.217 136 A C 2.162 179.747 177.584 0.002 0.000 1.186 136 A CA 1.169 53.207 52.037 0.002 0.000 0.624 136 A CB -0.810 18.190 19.000 -0.001 0.000 0.822 136 A HN 0.245 nan 8.150 nan 0.000 0.444 137 L N -0.308 120.917 121.223 0.004 0.000 2.017 137 L HA -0.100 4.240 4.340 0.000 0.000 0.208 137 L C 2.644 179.519 176.870 0.009 0.000 1.073 137 L CA 2.550 57.393 54.840 0.005 0.000 0.745 137 L CB -0.876 41.187 42.059 0.006 0.000 0.894 137 L HN 0.358 nan 8.230 nan 0.000 0.432 138 S N -0.864 114.844 115.700 0.013 0.000 2.365 138 S HA -0.256 4.214 4.470 0.000 0.000 0.225 138 S C 2.155 176.765 174.600 0.016 0.000 1.039 138 S CA 1.481 59.692 58.200 0.018 0.000 1.033 138 S CB -0.541 62.671 63.200 0.021 0.000 0.887 138 S HN 0.666 nan 8.310 nan 0.000 0.447 139 A N 1.455 124.282 122.820 0.011 0.000 1.883 139 A HA -0.113 4.207 4.320 0.000 0.000 0.217 139 A C 2.245 179.833 177.584 0.007 0.000 1.186 139 A CA 1.611 53.653 52.037 0.008 0.000 0.624 139 A CB -0.606 18.397 19.000 0.005 0.000 0.822 139 A HN 0.627 nan 8.150 nan 0.000 0.444 140 R N -0.775 119.728 120.500 0.004 0.000 2.115 140 R HA 0.102 4.442 4.340 0.000 0.000 0.226 140 R C 1.873 178.176 176.300 0.005 0.000 1.100 140 R CA 1.068 57.169 56.100 0.001 0.000 0.980 140 R CB -0.302 29.995 30.300 -0.005 0.000 0.875 140 R HN 0.504 nan 8.270 nan 0.000 0.445 141 L N -0.983 120.246 121.223 0.009 0.000 2.209 141 L HA 0.145 4.485 4.340 0.000 0.000 0.207 141 L C 1.284 178.166 176.870 0.019 0.000 1.094 141 L CA 0.681 55.529 54.840 0.013 0.000 0.790 141 L CB -0.181 41.887 42.059 0.015 0.000 0.932 141 L HN 0.435 nan 8.230 nan 0.000 0.447 142 G N 0.621 109.434 108.800 0.022 0.000 2.160 142 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 142 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 142 G C 0.120 175.047 174.900 0.046 0.000 1.008 142 G CA 0.206 45.322 45.100 0.027 0.000 0.724 142 G HN 0.513 nan 8.290 nan 0.000 0.514 143 C N -3.018 116.315 119.300 0.054 0.000 3.171 143 C HA 0.939 5.399 4.460 0.000 0.000 0.308 143 C C -2.560 172.478 174.990 0.080 0.000 1.334 143 C CA -2.233 56.841 59.018 0.093 0.000 1.473 143 C CB 1.640 29.434 27.740 0.090 0.000 1.866 143 C HN 0.176 nan 8.230 nan 0.000 0.465 144 P HA 0.412 nan 4.420 nan 0.000 0.272 144 P C -0.942 176.388 177.300 0.051 0.000 1.223 144 P CA -0.111 63.037 63.100 0.080 0.000 0.784 144 P CB 0.617 32.385 31.700 0.113 0.000 0.923 145 V N 4.290 124.226 119.914 0.037 0.000 2.409 145 V HA 0.309 4.429 4.120 0.000 0.000 0.290 145 V C -0.277 175.830 176.094 0.022 0.000 1.017 145 V CA -0.465 61.850 62.300 0.025 0.000 0.841 145 V CB 1.334 33.169 31.823 0.020 0.000 1.003 145 V HN 0.350 nan 8.190 nan 0.000 0.426 146 I N 6.793 127.373 120.570 0.018 0.000 2.362 146 I HA 0.449 4.619 4.170 0.000 0.000 0.289 146 I C -2.542 173.579 176.117 0.007 0.000 0.994 146 I CA -3.017 58.292 61.300 0.014 0.000 1.158 146 I CB 1.718 39.727 38.000 0.015 0.000 1.315 146 I HN 0.346 nan 8.210 nan 0.000 0.451 147 P HA 0.234 nan 4.420 nan 0.000 0.276 147 P C -0.137 177.162 177.300 -0.002 0.000 1.243 147 P CA -0.255 62.846 63.100 0.003 0.000 0.768 147 P CB 0.584 32.286 31.700 0.003 0.000 0.856 148 L N 3.976 125.196 121.223 -0.005 0.000 2.391 148 L HA 0.113 4.453 4.340 0.000 0.000 0.249 148 L C 0.191 177.055 176.870 -0.010 0.000 1.308 148 L CA -0.673 54.160 54.840 -0.011 0.000 1.209 148 L CB -0.220 41.831 42.059 -0.014 0.000 1.401 148 L HN 0.130 nan 8.230 nan 0.000 0.416 149 V N 1.618 121.527 119.914 -0.009 0.000 2.475 149 V HA -0.123 3.997 4.120 0.000 0.000 0.292 149 V C 1.603 177.690 176.094 -0.012 0.000 1.003 149 V CA 0.918 63.213 62.300 -0.008 0.000 1.120 149 V CB 1.038 32.858 31.823 -0.006 0.000 0.937 149 V HN 0.895 nan 8.190 nan 0.000 0.476 150 S N 3.363 119.056 115.700 -0.011 0.000 2.368 150 S HA -0.105 4.365 4.470 0.000 0.000 0.224 150 S C 1.020 175.613 174.600 -0.013 0.000 1.029 150 S CA 0.732 58.924 58.200 -0.013 0.000 0.988 150 S CB -0.595 62.599 63.200 -0.009 0.000 0.838 150 S HN 0.737 nan 8.310 nan 0.000 0.462 151 T N 4.263 118.811 114.554 -0.010 0.000 2.738 151 T HA 0.142 4.492 4.350 0.000 0.000 0.277 151 T C 0.102 174.795 174.700 -0.012 0.000 0.981 151 T CA 0.088 62.182 62.100 -0.010 0.000 1.211 151 T CB -0.309 68.555 68.868 -0.007 0.000 0.932 151 T HN 0.426 nan 8.240 nan 0.000 0.522 152 R N 1.715 122.207 120.500 -0.013 0.000 3.422 152 R HA -0.183 4.157 4.340 0.000 0.000 0.267 152 R C 1.081 177.369 176.300 -0.020 0.000 1.074 152 R CA 0.662 56.753 56.100 -0.015 0.000 0.718 152 R CB -2.699 27.594 30.300 -0.012 0.000 1.157 152 R HN 1.335 nan 8.270 nan 0.000 0.440 153 G N 0.446 109.231 108.800 -0.026 0.000 2.416 153 G HA2 -0.403 3.558 3.960 0.000 0.000 0.301 153 G HA3 -0.403 3.558 3.960 0.000 0.000 0.301 153 G C 1.205 176.086 174.900 -0.032 0.000 0.985 153 G CA 1.070 46.148 45.100 -0.035 0.000 0.934 153 G HN 0.586 nan 8.290 nan 0.000 0.513 154 R N -0.524 119.963 120.500 -0.023 0.000 2.090 154 R HA 0.013 4.353 4.340 0.000 0.000 0.228 154 R C 3.033 179.323 176.300 -0.018 0.000 1.110 154 R CA 1.310 57.400 56.100 -0.017 0.000 0.973 154 R CB -0.388 29.906 30.300 -0.011 0.000 0.869 154 R HN 0.420 nan 8.270 nan 0.000 0.440 155 G N 1.399 110.187 108.800 -0.021 0.000 2.422 155 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 155 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 155 G C 1.385 176.266 174.900 -0.033 0.000 1.146 155 G CA 0.429 45.517 45.100 -0.021 0.000 0.769 155 G HN 0.088 nan 8.290 nan 0.000 0.547 156 I N 0.903 121.442 120.570 -0.052 0.000 2.226 156 I HA -0.088 4.082 4.170 0.000 0.000 0.245 156 I C 2.632 178.709 176.117 -0.066 0.000 1.100 156 I CA 1.144 62.393 61.300 -0.085 0.000 1.374 156 I CB -0.619 37.311 38.000 -0.116 0.000 1.057 156 I HN 0.190 nan 8.210 nan 0.000 0.413 157 E N 0.876 121.052 120.200 -0.039 0.000 2.072 157 E HA -0.113 4.237 4.350 0.000 0.000 0.191 157 E C 2.306 178.908 176.600 0.002 0.000 0.985 157 E CA 1.327 57.718 56.400 -0.016 0.000 0.801 157 E CB -0.215 29.479 29.700 -0.010 0.000 0.750 157 E HN 0.436 nan 8.360 nan 0.000 0.452 158 A N 1.133 123.953 122.820 0.001 0.000 1.972 158 A HA -0.142 4.178 4.320 0.000 0.000 0.219 158 A C 2.202 179.798 177.584 0.021 0.000 1.169 158 A CA 1.100 53.144 52.037 0.012 0.000 0.635 158 A CB -0.437 18.568 19.000 0.009 0.000 0.810 158 A HN 0.238 nan 8.150 nan 0.000 0.446 159 L N -0.262 120.966 121.223 0.007 0.000 2.072 159 L HA -0.058 4.282 4.340 0.000 0.000 0.205 159 L C 2.113 179.013 176.870 0.050 0.000 1.079 159 L CA 2.102 56.951 54.840 0.015 0.000 0.752 159 L CB -0.548 41.499 42.059 -0.019 0.000 0.906 159 L HN 0.308 nan 8.230 nan 0.000 0.436 160 K N -0.722 119.710 120.400 0.053 0.000 2.057 160 K HA -0.187 4.134 4.320 0.000 0.000 0.207 160 K C 2.029 178.699 176.600 0.118 0.000 1.049 160 K CA 1.618 57.978 56.287 0.122 0.000 0.931 160 K CB -0.511 32.057 32.500 0.114 0.000 0.714 160 K HN 0.260 nan 8.250 nan 0.000 0.440 161 L N 1.076 122.347 121.223 0.081 0.000 2.083 161 L HA -0.139 4.201 4.340 0.000 0.000 0.209 161 L C 2.130 179.055 176.870 0.091 0.000 1.083 161 L CA 1.724 56.610 54.840 0.077 0.000 0.752 161 L CB -0.554 41.537 42.059 0.053 0.000 0.899 161 L HN 0.116 nan 8.230 nan 0.000 0.433 162 A N -0.368 122.504 122.820 0.087 0.000 1.898 162 A HA -0.125 4.195 4.320 0.000 0.000 0.216 162 A C 2.238 179.904 177.584 0.138 0.000 1.181 162 A CA 1.822 53.920 52.037 0.101 0.000 0.620 162 A CB -0.797 18.251 19.000 0.080 0.000 0.819 162 A HN 0.495 nan 8.150 nan 0.000 0.442 163 I N -0.015 120.629 120.570 0.124 0.000 2.286 163 I HA -0.242 3.928 4.170 0.000 0.000 0.248 163 I C 1.648 177.867 176.117 0.169 0.000 1.115 163 I CA 1.451 62.821 61.300 0.116 0.000 1.392 163 I CB -0.344 37.720 38.000 0.107 0.000 1.065 163 I HN 0.210 nan 8.210 nan 0.000 0.418 164 D N 0.477 120.999 120.400 0.205 0.000 2.224 164 D HA -0.075 4.565 4.640 0.000 0.000 0.205 164 D C 2.168 178.581 176.300 0.188 0.000 0.965 164 D CA 0.918 55.068 54.000 0.250 0.000 0.852 164 D CB -0.062 40.838 40.800 0.167 0.000 0.947 164 D HN 0.278 nan 8.370 nan 0.000 0.494 165 R N -0.648 119.942 120.500 0.149 0.000 2.300 165 R HA 0.015 4.355 4.340 0.000 0.000 0.199 165 R C 0.212 176.575 176.300 0.105 0.000 0.920 165 R CA -0.356 55.808 56.100 0.106 0.000 1.046 165 R CB 0.139 30.487 30.300 0.081 0.000 0.984 165 R HN 0.168 nan 8.270 nan 0.000 0.493 166 Y N 2.233 122.556 120.300 0.037 0.000 2.610 166 Y HA -0.138 4.412 4.550 0.000 0.000 0.332 166 Y C 0.901 176.809 175.900 0.014 0.000 1.201 166 Y CA 0.610 58.719 58.100 0.015 0.000 1.465 166 Y CB 0.579 39.035 38.460 -0.006 0.000 1.283 166 Y HN -0.227 nan 8.280 nan 0.000 0.563 167 K N 4.225 124.048 120.400 -0.962 0.000 2.401 167 K HA 0.651 4.971 4.320 0.000 0.000 0.230 167 K C -0.539 175.544 176.600 -0.861 0.000 1.183 167 K CA 0.518 56.422 56.287 -0.639 0.000 0.798 167 K CB -0.154 32.144 32.500 -0.336 0.000 1.455 167 K HN 0.553 nan 8.250 nan 0.000 0.430 168 A N 1.124 123.444 122.820 -0.833 0.000 2.597 168 A HA 0.465 4.785 4.320 0.000 0.000 0.292 168 A C -1.433 176.045 177.584 -0.176 0.000 1.057 168 A CA -0.847 50.963 52.037 -0.377 0.000 0.674 168 A CB 0.625 19.532 19.000 -0.156 0.000 1.278 168 A HN 0.168 nan 8.150 nan 0.000 0.416 169 N N 1.952 120.684 118.700 0.053 0.000 2.441 169 N HA 0.159 4.899 4.740 0.000 0.000 0.251 169 N C -0.343 175.173 175.510 0.010 0.000 1.242 169 N CA 0.143 53.236 53.050 0.071 0.000 0.898 169 N CB 0.457 38.995 38.487 0.085 0.000 1.100 169 N HN 0.598 nan 8.380 nan 0.000 0.443 170 E N 0.826 121.033 120.200 0.012 0.000 2.344 170 E HA -0.058 4.292 4.350 0.000 0.000 0.270 170 E C -0.090 176.516 176.600 0.010 0.000 1.021 170 E CA -0.148 56.253 56.400 0.002 0.000 0.887 170 E CB 0.363 30.066 29.700 0.005 0.000 0.997 170 E HN 0.333 nan 8.360 nan 0.000 0.429 171 N N 3.158 121.862 118.700 0.006 0.000 2.819 171 N HA 0.023 4.763 4.740 0.000 0.000 0.284 171 N C -0.884 174.636 175.510 0.017 0.000 1.196 171 N CA -0.188 52.869 53.050 0.012 0.000 1.114 171 N CB -0.181 38.312 38.487 0.009 0.000 1.437 171 N HN 0.259 nan 8.380 nan 0.000 0.518 172 V N -0.473 119.453 119.914 0.020 0.000 2.732 172 V HA 0.509 4.629 4.120 0.000 0.000 0.310 172 V C 0.372 176.485 176.094 0.032 0.000 1.053 172 V CA -1.159 61.155 62.300 0.023 0.000 0.957 172 V CB 1.584 33.418 31.823 0.018 0.000 1.018 172 V HN 0.394 nan 8.190 nan 0.000 0.452 173 E N 1.678 121.902 120.200 0.039 0.000 2.290 173 E HA 0.326 4.676 4.350 0.000 0.000 0.277 173 E C -0.063 176.559 176.600 0.038 0.000 1.035 173 E CA -0.248 56.184 56.400 0.053 0.000 0.873 173 E CB 1.246 30.993 29.700 0.079 0.000 1.029 173 E HN 0.770 nan 8.360 nan 0.000 0.419 174 L N 3.795 125.038 121.223 0.033 0.000 2.296 174 L HA 0.162 4.502 4.340 0.000 0.000 0.193 174 L C 0.299 177.152 176.870 -0.028 0.000 1.123 174 L CA 0.111 54.957 54.840 0.009 0.000 0.805 174 L CB -0.071 41.999 42.059 0.019 0.000 1.004 174 L HN 0.302 nan 8.230 nan 0.000 0.478 175 V N -0.687 119.179 119.914 -0.081 0.000 2.481 175 V HA 0.162 4.282 4.120 0.000 0.000 0.286 175 V C -0.804 175.107 176.094 -0.306 0.000 1.042 175 V CA -0.534 61.605 62.300 -0.270 0.000 0.928 175 V CB 1.140 32.636 31.823 -0.545 0.000 0.986 175 V HN 0.226 nan 8.190 nan 0.000 0.462 176 H N 4.163 123.037 119.070 -0.327 0.000 2.818 176 H HA 0.438 4.994 4.556 0.000 0.000 0.269 176 H C -0.840 174.371 175.328 -0.195 0.000 1.277 176 H CA -0.252 55.685 56.048 -0.186 0.000 1.290 176 H CB -0.163 29.552 29.762 -0.079 0.000 1.479 176 H HN 0.569 nan 8.280 nan 0.000 0.507 177 Y N 2.104 122.317 120.300 -0.145 0.000 2.304 177 Y HA 0.372 4.922 4.550 0.000 0.000 0.327 177 Y C 0.952 176.752 175.900 -0.166 0.000 1.209 177 Y CA -0.657 57.391 58.100 -0.087 0.000 1.299 177 Y CB 0.864 39.288 38.460 -0.060 0.000 1.249 177 Y HN 0.649 nan 8.280 nan 0.000 0.519 178 A N 2.120 125.006 122.820 0.110 0.000 2.540 178 A HA -0.039 4.281 4.320 0.000 0.000 0.239 178 A C 1.374 178.959 177.584 0.000 0.000 1.061 178 A CA -0.378 51.677 52.037 0.030 0.000 0.758 178 A CB 0.319 19.318 19.000 -0.002 0.000 0.991 178 A HN 0.936 nan 8.150 nan 0.000 0.502 179 Q N 2.498 122.285 119.800 -0.023 0.000 2.096 179 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 179 Q C -0.954 175.028 176.000 -0.029 0.000 0.982 179 Q CA 2.833 58.620 55.803 -0.025 0.000 0.850 179 Q CB -1.054 27.675 28.738 -0.016 0.000 0.901 179 Q HN 0.654 nan 8.270 nan 0.000 0.422 180 P HA -0.162 nan 4.420 nan 0.000 0.215 180 P C 0.965 178.231 177.300 -0.055 0.000 1.153 180 P CA 1.205 64.278 63.100 -0.045 0.000 0.853 180 P CB -0.134 31.532 31.700 -0.056 0.000 0.788 181 L N -1.606 119.580 121.223 -0.061 0.000 2.012 181 L HA -0.200 4.140 4.340 0.000 0.000 0.210 181 L C 2.525 179.326 176.870 -0.116 0.000 1.073 181 L CA 1.481 56.268 54.840 -0.089 0.000 0.748 181 L CB -1.047 40.968 42.059 -0.074 0.000 0.891 181 L HN -0.031 nan 8.230 nan 0.000 0.431 182 L N -0.583 120.589 121.223 -0.085 0.000 2.017 182 L HA -0.204 4.136 4.340 0.000 0.000 0.208 182 L C 2.453 179.288 176.870 -0.058 0.000 1.073 182 L CA 1.051 55.844 54.840 -0.079 0.000 0.745 182 L CB -0.728 41.313 42.059 -0.030 0.000 0.894 182 L HN 0.332 nan 8.230 nan 0.000 0.432 183 N N 0.042 118.717 118.700 -0.042 0.000 2.061 183 N HA -0.203 4.537 4.740 0.000 0.000 0.193 183 N C 1.752 177.242 175.510 -0.033 0.000 1.030 183 N CA 1.377 54.409 53.050 -0.030 0.000 0.856 183 N CB -0.305 38.166 38.487 -0.025 0.000 1.023 183 N HN 0.340 nan 8.380 nan 0.000 0.424 184 E N 0.661 120.835 120.200 -0.044 0.000 2.106 184 E HA -0.019 4.331 4.350 0.000 0.000 0.192 184 E C 1.881 178.451 176.600 -0.050 0.000 0.984 184 E CA 0.747 57.122 56.400 -0.042 0.000 0.806 184 E CB -0.250 29.421 29.700 -0.049 0.000 0.750 184 E HN 0.364 nan 8.360 nan 0.000 0.458 185 A N 1.539 124.312 122.820 -0.079 0.000 1.969 185 A HA -0.201 4.119 4.320 0.000 0.000 0.218 185 A C 1.966 179.518 177.584 -0.053 0.000 1.169 185 A CA 1.839 53.821 52.037 -0.091 0.000 0.635 185 A CB -0.374 18.537 19.000 -0.149 0.000 0.810 185 A HN 0.180 nan 8.150 nan 0.000 0.445 186 D N -0.637 119.740 120.400 -0.040 0.000 2.123 186 D HA -0.065 4.575 4.640 0.000 0.000 0.200 186 D C 2.057 178.352 176.300 -0.008 0.000 0.976 186 D CA 1.559 55.548 54.000 -0.018 0.000 0.831 186 D CB -0.063 40.729 40.800 -0.014 0.000 0.974 186 D HN 0.290 nan 8.370 nan 0.000 0.469 187 S N -0.313 115.384 115.700 -0.005 0.000 2.400 187 S HA -0.087 4.383 4.470 0.000 0.000 0.232 187 S C 2.041 176.654 174.600 0.022 0.000 1.025 187 S CA 0.571 58.778 58.200 0.012 0.000 0.993 187 S CB -0.246 62.963 63.200 0.015 0.000 0.808 187 S HN 0.330 nan 8.310 nan 0.000 0.478 188 L N 0.892 122.120 121.223 0.008 0.000 2.093 188 L HA -0.083 4.257 4.340 0.000 0.000 0.208 188 L C 2.803 179.664 176.870 -0.014 0.000 1.085 188 L CA 1.048 55.888 54.840 0.000 0.000 0.755 188 L CB -0.731 41.320 42.059 -0.014 0.000 0.904 188 L HN 0.326 nan 8.230 nan 0.000 0.435 189 A N 0.321 123.135 122.820 -0.010 0.000 1.908 189 A HA -0.242 4.078 4.320 0.000 0.000 0.218 189 A C 2.263 179.845 177.584 -0.003 0.000 1.181 189 A CA 1.694 53.730 52.037 -0.003 0.000 0.627 189 A CB -0.416 18.586 19.000 0.003 0.000 0.818 189 A HN 0.304 nan 8.150 nan 0.000 0.445 190 K N -0.577 119.822 120.400 -0.002 0.000 2.286 190 K HA -0.131 4.189 4.320 0.000 0.000 0.203 190 K C 1.330 177.924 176.600 -0.011 0.000 1.045 190 K CA 1.642 57.929 56.287 -0.001 0.000 0.935 190 K CB -0.311 32.193 32.500 0.007 0.000 0.737 190 K HN 0.623 nan 8.250 nan 0.000 0.460 191 V N -2.323 117.573 119.914 -0.031 0.000 3.276 191 V HA 0.255 4.375 4.120 0.000 0.000 0.319 191 V C 0.339 176.394 176.094 -0.065 0.000 1.427 191 V CA -0.453 61.810 62.300 -0.062 0.000 1.102 191 V CB -0.270 31.475 31.823 -0.130 0.000 1.020 191 V HN 0.027 nan 8.190 nan 0.000 0.456 192 M N 1.571 121.151 119.600 -0.034 0.000 2.228 192 M HA 0.426 4.906 4.480 0.000 0.000 0.326 192 M C -2.157 174.142 176.300 -0.003 0.000 1.122 192 M CA -1.443 53.849 55.300 -0.015 0.000 1.161 192 M CB -0.007 32.600 32.600 0.011 0.000 1.437 192 M HN -0.036 nan 8.290 nan 0.000 0.465 193 P HA -0.059 nan 4.420 nan 0.000 0.255 193 P C 0.230 177.540 177.300 0.017 0.000 1.161 193 P CA 0.381 63.490 63.100 0.016 0.000 0.768 193 P CB 0.251 31.971 31.700 0.033 0.000 0.746 194 S N 1.996 117.702 115.700 0.010 0.000 2.474 194 S HA -0.169 4.301 4.470 0.000 0.000 0.235 194 S C 1.265 175.871 174.600 0.009 0.000 0.997 194 S CA 1.027 59.232 58.200 0.008 0.000 0.949 194 S CB -0.593 62.609 63.200 0.004 0.000 0.766 194 S HN 0.553 nan 8.310 nan 0.000 0.517 195 D N 1.300 121.707 120.400 0.012 0.000 2.378 195 D HA 0.007 4.647 4.640 0.000 0.000 0.227 195 D C 0.407 176.712 176.300 0.008 0.000 1.012 195 D CA 0.070 54.075 54.000 0.009 0.000 0.905 195 D CB -0.359 40.448 40.800 0.012 0.000 0.895 195 D HN 0.453 nan 8.370 nan 0.000 0.532 196 I N 2.185 122.764 120.570 0.015 0.000 2.353 196 I HA 0.210 4.380 4.170 0.000 0.000 0.293 196 I C -2.066 174.053 176.117 0.004 0.000 0.992 196 I CA -2.335 58.971 61.300 0.011 0.000 1.268 196 I CB 1.535 39.556 38.000 0.035 0.000 1.387 196 I HN -0.253 nan 8.210 nan 0.000 0.478 197 P HA 0.010 nan 4.420 nan 0.000 0.272 197 P C 0.633 177.936 177.300 0.004 0.000 1.223 197 P CA -0.439 62.657 63.100 -0.007 0.000 0.784 197 P CB 1.146 32.834 31.700 -0.020 0.000 0.923 198 L N 2.901 124.128 121.223 0.007 0.000 1.990 198 L HA -0.225 4.115 4.340 0.000 0.000 0.213 198 L C 2.522 179.408 176.870 0.026 0.000 1.072 198 L CA 2.225 57.074 54.840 0.015 0.000 0.755 198 L CB -1.153 40.913 42.059 0.012 0.000 0.889 198 L HN 0.384 nan 8.230 nan 0.000 0.432 199 K N -1.062 119.351 120.400 0.021 0.000 2.074 199 K HA -0.250 4.070 4.320 0.000 0.000 0.209 199 K C 2.095 178.731 176.600 0.061 0.000 1.048 199 K CA 2.163 58.469 56.287 0.032 0.000 0.926 199 K CB -0.153 32.351 32.500 0.006 0.000 0.713 199 K HN 0.588 nan 8.250 nan 0.000 0.444 200 Q N -0.546 119.275 119.800 0.035 0.000 2.172 200 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 200 Q C 2.181 178.273 176.000 0.154 0.000 0.964 200 Q CA 0.916 56.757 55.803 0.064 0.000 0.855 200 Q CB 0.054 28.776 28.738 -0.028 0.000 0.918 200 Q HN 0.264 nan 8.270 nan 0.000 0.444 201 R N 0.576 121.130 120.500 0.090 0.000 2.075 201 R HA -0.037 4.303 4.340 0.000 0.000 0.232 201 R C 2.255 178.599 176.300 0.072 0.000 1.126 201 R CA 0.977 57.124 56.100 0.078 0.000 0.963 201 R CB -0.051 30.274 30.300 0.042 0.000 0.858 201 R HN 0.155 nan 8.270 nan 0.000 0.435 202 R N -0.725 119.817 120.500 0.071 0.000 2.105 202 R HA -0.202 4.138 4.340 0.000 0.000 0.239 202 R C 1.911 178.248 176.300 0.062 0.000 1.135 202 R CA 1.661 57.789 56.100 0.046 0.000 0.967 202 R CB -0.282 30.045 30.300 0.045 0.000 0.861 202 R HN 0.358 nan 8.270 nan 0.000 0.442 203 W N 1.237 122.503 121.300 -0.057 0.000 2.407 203 W HA -0.076 4.584 4.660 0.000 0.000 0.305 203 W C 1.581 178.064 176.519 -0.059 0.000 1.196 203 W CA 1.014 58.323 57.345 -0.060 0.000 1.311 203 W CB -0.283 29.148 29.460 -0.047 0.000 1.135 203 W HN -0.077 nan 8.180 nan 0.000 0.514 204 L N 0.678 121.969 121.223 0.112 0.000 2.042 204 L HA -0.150 4.190 4.340 0.000 0.000 0.210 204 L C 2.740 179.513 176.870 -0.161 0.000 1.076 204 L CA 1.627 56.420 54.840 -0.079 0.000 0.749 204 L CB -1.546 40.569 42.059 0.093 0.000 0.893 204 L HN 0.236 nan 8.230 nan 0.000 0.432 205 G N 0.206 108.947 108.800 -0.099 0.000 2.491 205 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 205 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 205 G C 1.600 176.385 174.900 -0.191 0.000 1.180 205 G CA 0.900 45.931 45.100 -0.115 0.000 0.774 205 G HN 0.252 nan 8.290 nan 0.000 0.562 206 L N 0.047 121.110 121.223 -0.268 0.000 2.043 206 L HA -0.177 4.163 4.340 0.000 0.000 0.212 206 L C 3.255 179.909 176.870 -0.361 0.000 1.075 206 L CA 1.210 55.839 54.840 -0.353 0.000 0.752 206 L CB -0.361 41.421 42.059 -0.461 0.000 0.891 206 L HN 0.191 nan 8.230 nan 0.000 0.432 207 Q N -0.647 118.852 119.800 -0.502 0.000 2.084 207 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 207 Q C 2.256 178.115 176.000 -0.235 0.000 0.978 207 Q CA 1.677 57.205 55.803 -0.459 0.000 0.844 207 Q CB -0.315 28.015 28.738 -0.681 0.000 0.898 207 Q HN 0.576 nan 8.270 nan 0.000 0.426 208 M N 0.020 119.505 119.600 -0.192 0.000 2.086 208 M HA -0.160 4.321 4.480 0.000 0.000 0.261 208 M C 2.296 178.541 176.300 -0.092 0.000 1.067 208 M CA 1.308 56.542 55.300 -0.110 0.000 1.116 208 M CB -0.436 32.115 32.600 -0.082 0.000 1.348 208 M HN 0.145 nan 8.290 nan 0.000 0.407 209 L N -0.372 120.786 121.223 -0.109 0.000 2.127 209 L HA -0.213 4.128 4.340 0.000 0.000 0.211 209 L C 2.339 179.171 176.870 -0.062 0.000 1.089 209 L CA 1.264 56.054 54.840 -0.083 0.000 0.757 209 L CB -0.628 41.369 42.059 -0.104 0.000 0.899 209 L HN 0.401 nan 8.230 nan 0.000 0.434 210 E N -0.218 119.936 120.200 -0.078 0.000 2.481 210 E HA -0.042 4.308 4.350 0.000 0.000 0.195 210 E C 1.169 177.756 176.600 -0.021 0.000 1.047 210 E CA 0.538 56.915 56.400 -0.039 0.000 0.867 210 E CB 0.253 29.925 29.700 -0.047 0.000 0.858 210 E HN 0.506 nan 8.360 nan 0.000 0.513 211 G N 1.936 110.715 108.800 -0.034 0.000 2.143 211 G HA2 -0.193 3.767 3.960 0.000 0.000 0.175 211 G HA3 -0.193 3.767 3.960 0.000 0.000 0.175 211 G C -0.245 174.649 174.900 -0.010 0.000 1.004 211 G CA 0.039 45.128 45.100 -0.018 0.000 0.671 211 G HN 0.308 nan 8.290 nan 0.000 0.512 212 D N 0.538 120.925 120.400 -0.022 0.000 2.342 212 D HA 0.379 5.019 4.640 0.000 0.000 0.260 212 D C 1.648 177.946 176.300 -0.004 0.000 1.278 212 D CA -0.301 53.705 54.000 0.010 0.000 0.910 212 D CB 0.360 41.138 40.800 -0.037 0.000 1.079 212 D HN 0.183 nan 8.370 nan 0.000 0.496 213 I N 3.625 124.181 120.570 -0.024 0.000 2.406 213 I HA -0.187 3.983 4.170 0.000 0.000 0.249 213 I C 1.590 177.608 176.117 -0.166 0.000 1.122 213 I CA 0.618 61.828 61.300 -0.149 0.000 1.431 213 I CB -0.363 37.457 38.000 -0.300 0.000 1.087 213 I HN 0.446 nan 8.210 nan 0.000 0.424 214 Y N 0.181 120.512 120.300 0.052 0.000 2.333 214 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 214 Y C 2.619 178.610 175.900 0.152 0.000 1.144 214 Y CA 1.081 59.234 58.100 0.088 0.000 1.228 214 Y CB -0.565 37.957 38.460 0.105 0.000 0.985 214 Y HN 0.048 nan 8.280 nan 0.000 0.542 215 S N -0.439 115.407 115.700 0.244 0.000 2.555 215 S HA -0.065 4.405 4.470 0.000 0.000 0.230 215 S C 1.835 176.537 174.600 0.171 0.000 0.978 215 S CA 0.420 58.761 58.200 0.235 0.000 0.934 215 S CB -0.139 63.094 63.200 0.055 0.000 0.766 215 S HN 0.442 nan 8.310 nan 0.000 0.533 216 R N 1.235 121.785 120.500 0.083 0.000 2.115 216 R HA 0.108 4.448 4.340 0.000 0.000 0.226 216 R C 2.516 178.841 176.300 0.041 0.000 1.100 216 R CA 1.021 57.142 56.100 0.035 0.000 0.980 216 R CB -0.370 29.919 30.300 -0.018 0.000 0.875 216 R HN 0.355 nan 8.270 nan 0.000 0.445 217 A N 0.524 123.367 122.820 0.038 0.000 1.940 217 A HA -0.181 4.139 4.320 0.000 0.000 0.219 217 A C 1.564 179.102 177.584 -0.077 0.000 1.176 217 A CA 1.206 53.218 52.037 -0.042 0.000 0.631 217 A CB -0.600 18.348 19.000 -0.087 0.000 0.814 217 A HN 0.349 nan 8.150 nan 0.000 0.446 218 Y N -0.897 119.443 120.300 0.066 0.000 2.561 218 Y HA 0.183 4.733 4.550 0.000 0.000 0.291 218 Y C 2.450 178.372 175.900 0.037 0.000 1.141 218 Y CA 0.575 58.713 58.100 0.064 0.000 1.303 218 Y CB 0.029 38.545 38.460 0.093 0.000 1.015 218 Y HN 0.339 nan 8.280 nan 0.000 0.547 219 A N -0.543 122.367 122.820 0.150 0.000 2.267 219 A HA 0.431 4.751 4.320 0.000 0.000 0.213 219 A C 2.077 179.676 177.584 0.025 0.000 1.192 219 A CA 0.759 52.844 52.037 0.080 0.000 0.851 219 A CB -0.873 18.157 19.000 0.050 0.000 0.881 219 A HN 0.488 nan 8.150 nan 0.000 0.494 220 G N 0.495 109.305 108.800 0.016 0.000 2.646 220 G HA2 -0.430 3.530 3.960 0.000 0.000 0.324 220 G HA3 -0.430 3.530 3.960 0.000 0.000 0.324 220 G C 0.838 175.716 174.900 -0.038 0.000 1.195 220 G CA 0.899 45.992 45.100 -0.012 0.000 0.976 220 G HN 0.495 nan 8.290 nan 0.000 0.546 221 E N 1.297 121.456 120.200 -0.068 0.000 2.371 221 E HA 0.340 4.690 4.350 0.000 0.000 0.194 221 E C 2.805 179.285 176.600 -0.201 0.000 1.012 221 E CA 0.660 56.987 56.400 -0.121 0.000 0.860 221 E CB -0.103 29.509 29.700 -0.147 0.000 0.811 221 E HN 0.639 nan 8.360 nan 0.000 0.502 222 A N 0.993 123.717 122.820 -0.160 0.000 2.070 222 A HA -0.155 4.165 4.320 0.000 0.000 0.220 222 A C 2.208 179.757 177.584 -0.058 0.000 1.159 222 A CA 1.204 53.150 52.037 -0.151 0.000 0.656 222 A CB -0.267 18.687 19.000 -0.077 0.000 0.800 222 A HN 0.107 nan 8.150 nan 0.000 0.453 223 S N 0.566 116.244 115.700 -0.038 0.000 2.382 223 S HA -0.229 4.241 4.470 0.000 0.000 0.228 223 S C 1.957 176.572 174.600 0.026 0.000 1.027 223 S CA 1.572 59.768 58.200 -0.007 0.000 0.991 223 S CB -0.428 62.764 63.200 -0.014 0.000 0.823 223 S HN 0.914 nan 8.310 nan 0.000 0.469 224 Q N 0.517 120.343 119.800 0.044 0.000 2.437 224 Q HA -0.003 4.337 4.340 0.000 0.000 0.210 224 Q C 0.982 177.122 176.000 0.233 0.000 0.972 224 Q CA 1.212 57.085 55.803 0.116 0.000 0.903 224 Q CB -0.509 28.303 28.738 0.122 0.000 0.967 224 Q HN 0.693 nan 8.270 nan 0.000 0.486 225 H N -0.706 118.355 119.070 -0.016 0.000 2.586 225 H HA 0.130 4.686 4.556 0.000 0.000 0.273 225 H C 1.327 176.642 175.328 -0.022 0.000 0.997 225 H CA -0.349 55.688 56.048 -0.017 0.000 1.177 225 H CB 0.721 30.474 29.762 -0.016 0.000 1.471 225 H HN 0.163 nan 8.280 nan 0.000 0.538 226 L N 1.066 122.342 121.223 0.089 0.000 2.044 226 L HA -0.103 4.237 4.340 0.000 0.000 0.205 226 L C 1.522 178.397 176.870 0.009 0.000 1.075 226 L CA 1.698 56.557 54.840 0.031 0.000 0.747 226 L CB -0.162 41.902 42.059 0.008 0.000 0.903 226 L HN 0.051 nan 8.230 nan 0.000 0.435 227 D N -0.050 120.353 120.400 0.005 0.000 2.117 227 D HA -0.130 4.510 4.640 0.000 0.000 0.197 227 D C 2.224 178.514 176.300 -0.017 0.000 0.987 227 D CA 1.473 55.468 54.000 -0.009 0.000 0.829 227 D CB -0.226 40.568 40.800 -0.009 0.000 0.961 227 D HN 0.476 nan 8.370 nan 0.000 0.460 228 A N 0.961 123.765 122.820 -0.026 0.000 1.908 228 A HA -0.082 4.238 4.320 0.000 0.000 0.218 228 A C 2.297 179.862 177.584 -0.031 0.000 1.181 228 A CA 2.256 54.269 52.037 -0.040 0.000 0.627 228 A CB -0.702 18.253 19.000 -0.074 0.000 0.818 228 A HN 0.240 nan 8.150 nan 0.000 0.445 229 A N -0.520 122.288 122.820 -0.020 0.000 1.930 229 A HA 0.020 4.340 4.320 0.000 0.000 0.217 229 A C 2.158 179.727 177.584 -0.024 0.000 1.175 229 A CA 1.401 53.427 52.037 -0.019 0.000 0.627 229 A CB -0.504 18.489 19.000 -0.010 0.000 0.815 229 A HN 0.466 nan 8.150 nan 0.000 0.443 230 L N -0.931 120.279 121.223 -0.021 0.000 2.109 230 L HA -0.138 4.202 4.340 0.000 0.000 0.207 230 L C 3.084 179.943 176.870 -0.019 0.000 1.086 230 L CA 0.871 55.699 54.840 -0.020 0.000 0.760 230 L CB -0.459 41.590 42.059 -0.017 0.000 0.910 230 L HN 0.437 nan 8.230 nan 0.000 0.437 231 A N 0.201 123.009 122.820 -0.019 0.000 1.877 231 A HA -0.213 4.107 4.320 0.000 0.000 0.216 231 A C 2.369 179.940 177.584 -0.021 0.000 1.186 231 A CA 1.460 53.486 52.037 -0.019 0.000 0.620 231 A CB -0.458 18.529 19.000 -0.021 0.000 0.822 231 A HN 0.305 nan 8.150 nan 0.000 0.443 232 R N -0.597 119.889 120.500 -0.024 0.000 2.080 232 R HA -0.108 4.232 4.340 0.000 0.000 0.236 232 R C 2.107 178.391 176.300 -0.028 0.000 1.137 232 R CA 1.648 57.732 56.100 -0.026 0.000 0.943 232 R CB -0.682 29.601 30.300 -0.028 0.000 0.846 232 R HN 0.509 nan 8.270 nan 0.000 0.431 233 L N 0.318 121.522 121.223 -0.032 0.000 2.127 233 L HA -0.178 4.162 4.340 0.000 0.000 0.211 233 L C 2.528 179.377 176.870 -0.036 0.000 1.089 233 L CA 1.377 56.193 54.840 -0.041 0.000 0.757 233 L CB -0.312 41.721 42.059 -0.043 0.000 0.899 233 L HN 0.179 nan 8.230 nan 0.000 0.434 234 R N -0.386 120.101 120.500 -0.021 0.000 2.189 234 R HA -0.051 4.289 4.340 0.000 0.000 0.218 234 R C 1.643 177.937 176.300 -0.011 0.000 1.074 234 R CA 0.698 56.792 56.100 -0.010 0.000 0.991 234 R CB -0.211 30.086 30.300 -0.005 0.000 0.883 234 R HN 0.407 nan 8.270 nan 0.000 0.457 235 N N 0.686 119.376 118.700 -0.016 0.000 2.463 235 N HA -0.069 4.671 4.740 0.000 0.000 0.181 235 N C 0.831 176.330 175.510 -0.018 0.000 1.078 235 N CA 0.847 53.888 53.050 -0.014 0.000 0.902 235 N CB 0.383 38.861 38.487 -0.014 0.000 0.970 235 N HN 0.415 nan 8.380 nan 0.000 0.451 236 E N -0.127 120.055 120.200 -0.028 0.000 2.340 236 E HA 0.159 4.509 4.350 0.000 0.000 0.198 236 E C 0.798 177.367 176.600 -0.052 0.000 0.961 236 E CA 0.417 56.794 56.400 -0.038 0.000 0.905 236 E CB 0.484 30.156 29.700 -0.048 0.000 0.884 236 E HN 0.304 nan 8.360 nan 0.000 0.491 237 M N 0.197 119.761 119.600 -0.059 0.000 2.682 237 M HA 0.353 4.833 4.480 0.000 0.000 0.272 237 M C -2.166 174.135 176.300 0.002 0.000 1.232 237 M CA -1.180 54.079 55.300 -0.068 0.000 0.849 237 M CB 2.010 34.452 32.600 -0.262 0.000 1.695 237 M HN -0.273 nan 8.290 nan 0.000 0.481 238 D N 0.321 120.773 120.400 0.085 0.000 2.277 238 D HA 0.334 4.974 4.640 0.000 0.000 0.249 238 D C -0.493 175.918 176.300 0.185 0.000 1.134 238 D CA 0.388 54.455 54.000 0.110 0.000 0.863 238 D CB 0.827 41.684 40.800 0.096 0.000 1.143 238 D HN 0.712 nan 8.370 nan 0.000 0.458 239 D N 2.040 122.510 120.400 0.116 0.000 2.956 239 D HA -0.122 4.518 4.640 0.000 0.000 0.240 239 D C -1.360 175.067 176.300 0.211 0.000 1.141 239 D CA -0.171 53.900 54.000 0.118 0.000 0.820 239 D CB -0.069 40.779 40.800 0.079 0.000 0.988 239 D HN 0.281 nan 8.370 nan 0.000 0.417 240 P HA -0.245 nan 4.420 nan 0.000 0.216 240 P C 1.328 178.699 177.300 0.118 0.000 1.154 240 P CA 2.208 65.366 63.100 0.096 0.000 0.865 240 P CB -0.022 31.683 31.700 0.009 0.000 0.789 241 A N -0.407 122.458 122.820 0.075 0.000 1.902 241 A HA -0.173 4.147 4.320 0.000 0.000 0.217 241 A C 2.238 179.867 177.584 0.076 0.000 1.181 241 A CA 1.587 53.657 52.037 0.055 0.000 0.623 241 A CB -1.590 17.427 19.000 0.029 0.000 0.818 241 A HN 0.175 nan 8.150 nan 0.000 0.443 242 L N -0.947 120.320 121.223 0.073 0.000 2.141 242 L HA -0.071 4.269 4.340 0.000 0.000 0.209 242 L C 2.146 179.027 176.870 0.019 0.000 1.094 242 L CA 2.130 56.986 54.840 0.027 0.000 0.763 242 L CB -0.843 41.202 42.059 -0.023 0.000 0.908 242 L HN 0.535 nan 8.230 nan 0.000 0.437 243 H N -0.929 118.173 119.070 0.052 0.000 2.353 243 H HA -0.111 4.445 4.556 0.000 0.000 0.300 243 H C 2.225 177.631 175.328 0.130 0.000 1.090 243 H CA 2.340 58.435 56.048 0.079 0.000 1.327 243 H CB -0.116 29.689 29.762 0.073 0.000 1.383 243 H HN 0.316 nan 8.280 nan 0.000 0.508 244 I N -0.094 120.626 120.570 0.251 0.000 2.179 244 I HA -0.273 3.897 4.170 0.000 0.000 0.242 244 I C 2.608 178.864 176.117 0.232 0.000 1.088 244 I CA 1.013 62.473 61.300 0.267 0.000 1.357 244 I CB -0.322 37.749 38.000 0.119 0.000 1.051 244 I HN 0.325 nan 8.210 nan 0.000 0.409 245 A N 0.397 123.309 122.820 0.154 0.000 1.898 245 A HA -0.219 4.101 4.320 0.000 0.000 0.216 245 A C 1.921 179.600 177.584 0.159 0.000 1.181 245 A CA 1.997 54.124 52.037 0.150 0.000 0.620 245 A CB -0.550 18.514 19.000 0.106 0.000 0.819 245 A HN 0.319 nan 8.150 nan 0.000 0.442 246 D N 0.029 120.492 120.400 0.105 0.000 2.144 246 D HA 0.004 4.644 4.640 0.000 0.000 0.200 246 D C 2.206 178.593 176.300 0.145 0.000 0.978 246 D CA 1.423 55.480 54.000 0.096 0.000 0.833 246 D CB -0.373 40.419 40.800 -0.013 0.000 0.961 246 D HN 0.404 nan 8.370 nan 0.000 0.470 247 A N 0.710 123.600 122.820 0.116 0.000 1.933 247 A HA -0.184 4.136 4.320 0.000 0.000 0.218 247 A C 2.175 179.748 177.584 -0.018 0.000 1.175 247 A CA 1.307 53.360 52.037 0.027 0.000 0.628 247 A CB -0.358 18.606 19.000 -0.061 0.000 0.814 247 A HN 0.103 nan 8.150 nan 0.000 0.444 248 R N -2.175 118.357 120.500 0.052 0.000 2.062 248 R HA -0.114 4.226 4.340 0.000 0.000 0.231 248 R C 2.190 178.550 176.300 0.100 0.000 1.136 248 R CA 1.643 57.775 56.100 0.053 0.000 0.948 248 R CB -0.634 29.724 30.300 0.097 0.000 0.845 248 R HN 0.675 nan 8.270 nan 0.000 0.430 249 Y N 1.929 122.268 120.300 0.066 0.000 2.114 249 Y HA -0.376 4.174 4.550 0.000 0.000 0.282 249 Y C 2.625 178.545 175.900 0.034 0.000 1.165 249 Y CA 2.157 60.299 58.100 0.070 0.000 1.148 249 Y CB -0.246 38.252 38.460 0.064 0.000 0.972 249 Y HN 0.135 nan 8.280 nan 0.000 0.504 250 Q N -0.425 119.465 119.800 0.151 0.000 2.061 250 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 250 Q C 2.578 178.539 176.000 -0.065 0.000 0.984 250 Q CA 2.214 58.043 55.803 0.043 0.000 0.846 250 Q CB -0.805 27.983 28.738 0.083 0.000 0.902 250 Q HN 0.701 nan 8.270 nan 0.000 0.421 251 C N 0.123 119.391 119.300 -0.054 0.000 2.413 251 C HA -0.137 4.323 4.460 0.000 0.000 0.276 251 C C 2.580 177.521 174.990 -0.082 0.000 1.236 251 C CA 0.971 59.950 59.018 -0.064 0.000 1.735 251 C CB -1.097 26.603 27.740 -0.066 0.000 2.031 251 C HN 0.649 nan 8.230 nan 0.000 0.474 252 I N 1.661 122.170 120.570 -0.103 0.000 2.252 252 I HA -0.070 4.100 4.170 0.000 0.000 0.245 252 I C 2.919 178.937 176.117 -0.165 0.000 1.102 252 I CA 1.492 62.729 61.300 -0.106 0.000 1.385 252 I CB -0.563 37.399 38.000 -0.063 0.000 1.064 252 I HN 0.419 nan 8.210 nan 0.000 0.414 253 A N 0.803 123.443 122.820 -0.301 0.000 1.933 253 A HA -0.133 4.187 4.320 0.000 0.000 0.218 253 A C 2.548 180.047 177.584 -0.141 0.000 1.175 253 A CA 1.766 53.631 52.037 -0.286 0.000 0.628 253 A CB -0.826 17.900 19.000 -0.457 0.000 0.814 253 A HN 0.413 nan 8.150 nan 0.000 0.444 254 A N -0.058 122.696 122.820 -0.110 0.000 1.933 254 A HA -0.076 4.244 4.320 0.000 0.000 0.218 254 A C 2.106 179.659 177.584 -0.052 0.000 1.175 254 A CA 1.499 53.497 52.037 -0.064 0.000 0.628 254 A CB -0.574 18.395 19.000 -0.052 0.000 0.814 254 A HN 0.512 nan 8.150 nan 0.000 0.444 255 I N -0.628 119.909 120.570 -0.055 0.000 2.163 255 I HA -0.316 3.854 4.170 0.000 0.000 0.240 255 I C 2.485 178.582 176.117 -0.034 0.000 1.081 255 I CA 1.249 62.526 61.300 -0.038 0.000 1.353 255 I CB -0.528 37.453 38.000 -0.032 0.000 1.054 255 I HN 0.374 nan 8.210 nan 0.000 0.407 256 C N 0.438 119.711 119.300 -0.045 0.000 2.425 256 C HA -0.188 4.272 4.460 0.000 0.000 0.277 256 C C 2.555 177.527 174.990 -0.029 0.000 1.280 256 C CA 1.046 60.043 59.018 -0.035 0.000 1.744 256 C CB -1.084 26.629 27.740 -0.045 0.000 1.989 256 C HN 0.568 nan 8.230 nan 0.000 0.491 257 D N 0.777 121.155 120.400 -0.036 0.000 2.116 257 D HA -0.140 4.500 4.640 0.000 0.000 0.193 257 D C 1.947 178.236 176.300 -0.018 0.000 0.998 257 D CA 1.585 55.570 54.000 -0.025 0.000 0.836 257 D CB 0.018 40.801 40.800 -0.028 0.000 0.951 257 D HN 0.255 nan 8.370 nan 0.000 0.449 258 V N -0.062 119.840 119.914 -0.020 0.000 2.488 258 V HA -0.110 4.010 4.120 0.000 0.000 0.246 258 V C 2.415 178.502 176.094 -0.011 0.000 1.046 258 V CA 1.501 63.792 62.300 -0.015 0.000 1.053 258 V CB 0.108 31.922 31.823 -0.016 0.000 0.679 258 V HN 0.399 nan 8.190 nan 0.000 0.458 259 V N -3.664 116.244 119.914 -0.011 0.000 3.471 259 V HA 0.317 4.437 4.120 0.000 0.000 0.258 259 V C 0.799 176.890 176.094 -0.005 0.000 1.192 259 V CA 0.516 62.812 62.300 -0.007 0.000 1.116 259 V CB 0.678 32.498 31.823 -0.005 0.000 0.792 259 V HN 0.296 nan 8.190 nan 0.000 0.459 260 S N 1.310 117.006 115.700 -0.007 0.000 2.503 260 S HA 0.528 4.998 4.470 0.000 0.000 0.301 260 S C 0.023 174.621 174.600 -0.003 0.000 1.087 260 S CA -0.464 57.734 58.200 -0.004 0.000 1.042 260 S CB 0.831 64.028 63.200 -0.005 0.000 1.043 260 S HN 0.769 nan 8.310 nan 0.000 0.489 261 N N 0.000 118.699 118.700 -0.001 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.050 53.050 0.000 0.000 0.885 261 N CB 0.000 38.488 38.487 0.001 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667