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 1w0m_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLPILIINF KAYGEAAGKR AVELAKAAER AARELGVNIV VAPNHLELGL DATA SEQUENCE VSQSVDIPVY AQGADVEAGG AHTAHVSLEN IKEAGGSGVI LNHSEAPLKL DATA SEQUENCE NDLARLVAKA KSLGLDVVVC APDPRTSLAA AALGPHAVAV EPPELIGTGR DATA SEQUENCE AVSRYKPEAI VETVGLVSRH FPEVSVITGA GIESGDDVAA ALRLGTRGVL DATA SEQUENCE LASAAVKAKD PYAKIVELAK PLSELR 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 1.600 122.113 120.500 0.022 0.000 2.389 2 R HA 0.443 4.783 4.340 -0.000 0.000 0.295 2 R C 0.491 176.806 176.300 0.026 0.000 1.075 2 R CA -0.320 55.791 56.100 0.018 0.000 1.005 2 R CB 1.204 31.510 30.300 0.009 0.000 0.987 2 R HN 0.735 nan 8.270 nan 0.000 0.452 3 L N 3.626 124.865 121.223 0.028 0.000 2.049 3 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 3 L C -1.246 175.641 176.870 0.029 0.000 1.074 3 L CA 0.449 55.309 54.840 0.034 0.000 0.749 3 L CB -0.650 41.432 42.059 0.039 0.000 0.907 3 L HN 0.394 nan 8.230 nan 0.000 0.439 4 P HA 0.044 nan 4.420 nan 0.000 0.267 4 P C -0.807 176.502 177.300 0.014 0.000 1.209 4 P CA 0.987 64.098 63.100 0.018 0.000 0.763 4 P CB 0.579 32.287 31.700 0.012 0.000 0.816 5 I N 3.799 124.379 120.570 0.018 0.000 2.647 5 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 5 I C -1.521 174.598 176.117 0.004 0.000 1.078 5 I CA -1.399 59.905 61.300 0.007 0.000 1.048 5 I CB 1.951 39.964 38.000 0.022 0.000 1.239 5 I HN 0.101 nan 8.210 nan 0.000 0.421 6 L N 8.401 129.615 121.223 -0.016 0.000 2.372 6 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 6 L C -1.509 175.341 176.870 -0.032 0.000 0.988 6 L CA -0.092 54.742 54.840 -0.010 0.000 0.833 6 L CB 1.348 43.401 42.059 -0.009 0.000 1.236 6 L HN 0.419 nan 8.230 nan 0.000 0.410 7 I N 6.203 126.765 120.570 -0.013 0.000 2.339 7 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 7 I C -0.517 175.612 176.117 0.021 0.000 0.994 7 I CA -0.633 60.645 61.300 -0.037 0.000 1.191 7 I CB 1.500 39.496 38.000 -0.007 0.000 1.343 7 I HN 0.401 nan 8.210 nan 0.000 0.458 8 I N 5.313 125.902 120.570 0.031 0.000 2.297 8 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 8 I C 0.017 176.230 176.117 0.161 0.000 1.033 8 I CA -0.302 61.084 61.300 0.143 0.000 1.253 8 I CB 0.532 38.694 38.000 0.270 0.000 1.396 8 I HN 0.544 nan 8.210 nan 0.000 0.476 9 N N 6.039 124.846 118.700 0.179 0.000 2.420 9 N HA 0.191 4.931 4.740 -0.000 0.000 0.249 9 N C 0.361 176.080 175.510 0.350 0.000 1.033 9 N CA -0.269 52.870 53.050 0.148 0.000 0.944 9 N CB 0.581 39.124 38.487 0.093 0.000 1.113 9 N HN 0.207 nan 8.380 nan 0.000 0.502 10 F N 3.122 123.093 119.950 0.035 0.000 2.558 10 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 10 F C 1.509 177.348 175.800 0.065 0.000 1.119 10 F CA 0.031 58.080 58.000 0.081 0.000 1.451 10 F CB -0.756 38.269 39.000 0.043 0.000 1.091 10 F HN 0.489 nan 8.300 nan 0.000 0.563 11 K N -0.425 120.038 120.400 0.104 0.000 2.086 11 K HA -0.285 4.035 4.320 -0.000 0.000 0.169 11 K C 0.763 177.283 176.600 -0.132 0.000 1.526 11 K CA 1.162 57.362 56.287 -0.145 0.000 0.602 11 K CB -1.430 30.851 32.500 -0.365 0.000 0.605 11 K HN 0.136 nan 8.250 nan 0.000 0.921 12 A N 0.404 123.062 122.820 -0.271 0.000 2.574 12 A HA 0.298 4.618 4.320 -0.000 0.000 0.283 12 A C -0.608 176.912 177.584 -0.106 0.000 1.270 12 A CA -0.224 51.719 52.037 -0.155 0.000 0.945 12 A CB -0.148 18.756 19.000 -0.160 0.000 1.127 12 A HN 0.389 nan 8.150 nan 0.000 0.522 13 Y N -0.547 119.754 120.300 0.000 0.000 2.620 13 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 13 Y C 1.856 177.744 175.900 -0.019 0.000 1.186 13 Y CA 0.496 58.587 58.100 -0.015 0.000 1.467 13 Y CB 0.911 39.353 38.460 -0.029 0.000 1.262 13 Y HN 0.305 nan 8.280 nan 0.000 0.550 14 G N 2.355 111.250 108.800 0.158 0.000 2.432 14 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 14 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 14 G C 1.142 176.068 174.900 0.045 0.000 1.135 14 G CA 0.565 45.710 45.100 0.076 0.000 0.767 14 G HN 0.687 nan 8.290 nan 0.000 0.550 15 E N 0.316 120.536 120.200 0.033 0.000 2.401 15 E HA 0.148 4.498 4.350 -0.000 0.000 0.199 15 E C 1.998 178.550 176.600 -0.081 0.000 1.023 15 E CA 0.900 57.274 56.400 -0.043 0.000 0.859 15 E CB -0.007 29.628 29.700 -0.108 0.000 0.780 15 E HN 0.425 nan 8.360 nan 0.000 0.523 16 A N -0.340 122.451 122.820 -0.048 0.000 2.571 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.274 16 A C 0.627 178.221 177.584 0.016 0.000 1.196 16 A CA 0.062 52.019 52.037 -0.133 0.000 0.957 16 A CB 0.313 19.126 19.000 -0.311 0.000 1.150 16 A HN 0.178 nan 8.150 nan 0.000 0.539 17 A N -1.133 121.710 122.820 0.039 0.000 2.252 17 A HA 0.719 5.039 4.320 -0.000 0.000 0.305 17 A C 1.364 178.976 177.584 0.048 0.000 1.097 17 A CA 0.319 52.392 52.037 0.061 0.000 0.849 17 A CB -0.364 18.666 19.000 0.050 0.000 1.142 17 A HN 1.996 nan 8.150 nan 0.000 0.499 18 G N 0.451 109.283 108.800 0.053 0.000 2.614 18 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.303 18 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.303 18 G C 0.841 175.769 174.900 0.046 0.000 1.270 18 G CA 1.056 46.181 45.100 0.043 0.000 0.988 18 G HN 0.868 nan 8.290 nan 0.000 0.551 19 K N 0.512 120.931 120.400 0.032 0.000 2.209 19 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 19 K C 2.726 179.343 176.600 0.028 0.000 1.048 19 K CA 1.497 57.802 56.287 0.030 0.000 0.940 19 K CB -0.248 32.263 32.500 0.018 0.000 0.729 19 K HN 0.427 nan 8.250 nan 0.000 0.451 20 R N -0.245 120.264 120.500 0.014 0.000 2.159 20 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 20 R C 2.042 178.335 176.300 -0.012 0.000 1.131 20 R CA 1.162 57.254 56.100 -0.014 0.000 0.982 20 R CB -0.395 29.884 30.300 -0.034 0.000 0.868 20 R HN 0.220 nan 8.270 nan 0.000 0.453 21 A N 0.601 123.459 122.820 0.063 0.000 1.877 21 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 21 A C 2.378 180.097 177.584 0.225 0.000 1.186 21 A CA 1.422 53.582 52.037 0.205 0.000 0.620 21 A CB -0.471 18.686 19.000 0.261 0.000 0.822 21 A HN 0.112 nan 8.150 nan 0.000 0.443 22 V N 0.030 120.021 119.914 0.128 0.000 2.427 22 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 22 V C 2.378 178.520 176.094 0.080 0.000 1.051 22 V CA 2.198 64.560 62.300 0.104 0.000 1.048 22 V CB -0.860 31.002 31.823 0.066 0.000 0.666 22 V HN 0.630 nan 8.190 nan 0.000 0.456 23 E N -0.152 120.074 120.200 0.043 0.000 2.077 23 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 23 E C 2.131 178.740 176.600 0.015 0.000 0.989 23 E CA 1.379 57.790 56.400 0.018 0.000 0.800 23 E CB -0.225 29.470 29.700 -0.008 0.000 0.746 23 E HN 0.385 nan 8.360 nan 0.000 0.452 24 L N 0.899 122.108 121.223 -0.023 0.000 2.056 24 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 24 L C 2.187 179.123 176.870 0.109 0.000 1.078 24 L CA 1.928 56.720 54.840 -0.081 0.000 0.749 24 L CB -0.687 41.092 42.059 -0.466 0.000 0.901 24 L HN 0.040 nan 8.230 nan 0.000 0.433 25 A N -0.782 122.190 122.820 0.253 0.000 1.940 25 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 25 A C 2.350 180.017 177.584 0.139 0.000 1.176 25 A CA 1.959 54.156 52.037 0.266 0.000 0.631 25 A CB -0.492 18.638 19.000 0.217 0.000 0.814 25 A HN 0.499 nan 8.150 nan 0.000 0.446 26 K N -0.526 119.934 120.400 0.100 0.000 2.097 26 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 26 K C 2.254 178.904 176.600 0.084 0.000 1.050 26 K CA 0.924 57.253 56.287 0.071 0.000 0.938 26 K CB -0.247 32.279 32.500 0.044 0.000 0.718 26 K HN 0.443 nan 8.250 nan 0.000 0.442 27 A N 1.390 124.267 122.820 0.096 0.000 1.930 27 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 27 A C 2.316 180.009 177.584 0.181 0.000 1.175 27 A CA 1.669 53.800 52.037 0.155 0.000 0.627 27 A CB -0.511 18.565 19.000 0.127 0.000 0.815 27 A HN 0.314 nan 8.150 nan 0.000 0.443 28 A N -0.218 122.677 122.820 0.125 0.000 1.873 28 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 28 A C 2.012 179.651 177.584 0.090 0.000 1.186 28 A CA 1.765 53.862 52.037 0.100 0.000 0.616 28 A CB -0.563 18.506 19.000 0.116 0.000 0.823 28 A HN 0.650 nan 8.150 nan 0.000 0.442 29 E N -0.248 120.004 120.200 0.088 0.000 2.085 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 29 E C 2.265 178.919 176.600 0.090 0.000 0.994 29 E CA 1.315 57.756 56.400 0.068 0.000 0.801 29 E CB -0.110 29.623 29.700 0.054 0.000 0.743 29 E HN 0.589 nan 8.360 nan 0.000 0.453 30 R N -0.079 120.501 120.500 0.133 0.000 2.083 30 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 30 R C 2.461 178.937 176.300 0.293 0.000 1.137 30 R CA 1.241 57.450 56.100 0.182 0.000 0.951 30 R CB -0.382 30.008 30.300 0.150 0.000 0.851 30 R HN 0.195 nan 8.270 nan 0.000 0.434 31 A N 1.164 124.156 122.820 0.287 0.000 1.933 31 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 31 A C 2.360 179.972 177.584 0.046 0.000 1.175 31 A CA 1.711 53.796 52.037 0.079 0.000 0.628 31 A CB -0.613 18.325 19.000 -0.103 0.000 0.814 31 A HN 0.420 nan 8.150 nan 0.000 0.444 32 A N -0.180 122.670 122.820 0.050 0.000 1.902 32 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 32 A C 2.248 179.852 177.584 0.034 0.000 1.181 32 A CA 1.539 53.592 52.037 0.026 0.000 0.623 32 A CB -0.447 18.564 19.000 0.018 0.000 0.818 32 A HN 0.549 nan 8.150 nan 0.000 0.443 33 R N -0.794 119.738 120.500 0.053 0.000 2.092 33 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 33 R C 2.236 178.568 176.300 0.053 0.000 1.119 33 R CA 1.493 57.621 56.100 0.047 0.000 0.970 33 R CB -0.217 30.113 30.300 0.049 0.000 0.864 33 R HN 0.634 nan 8.270 nan 0.000 0.440 34 E N 1.000 121.249 120.200 0.083 0.000 2.150 34 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 34 E C 1.420 178.047 176.600 0.046 0.000 0.985 34 E CA 1.226 57.676 56.400 0.084 0.000 0.814 34 E CB 0.044 29.839 29.700 0.158 0.000 0.752 34 E HN 0.307 nan 8.360 nan 0.000 0.466 35 L N -1.315 119.925 121.223 0.028 0.000 2.590 35 L HA 0.364 4.704 4.340 -0.000 0.000 0.227 35 L C 1.251 178.126 176.870 0.009 0.000 1.099 35 L CA 0.154 55.000 54.840 0.010 0.000 0.872 35 L CB 0.201 42.255 42.059 -0.009 0.000 1.088 35 L HN 0.319 nan 8.230 nan 0.000 0.479 36 G N 1.406 110.213 108.800 0.013 0.000 2.273 36 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 36 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 36 G C -0.169 174.733 174.900 0.005 0.000 1.047 36 G CA 0.233 45.339 45.100 0.010 0.000 0.869 36 G HN 0.127 nan 8.290 nan 0.000 0.502 37 V N -0.158 119.757 119.914 0.002 0.000 2.715 37 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 37 V C 0.347 176.437 176.094 -0.007 0.000 1.054 37 V CA -1.060 61.238 62.300 -0.003 0.000 0.928 37 V CB 2.029 33.847 31.823 -0.008 0.000 1.007 37 V HN 0.369 nan 8.190 nan 0.000 0.437 38 N N 3.683 122.377 118.700 -0.011 0.000 2.508 38 N HA 0.296 5.036 4.740 -0.000 0.000 0.253 38 N C -0.770 174.717 175.510 -0.039 0.000 1.145 38 N CA 0.072 53.108 53.050 -0.022 0.000 0.973 38 N CB -0.113 38.363 38.487 -0.018 0.000 1.305 38 N HN 0.564 nan 8.380 nan 0.000 0.506 39 I N 3.076 123.621 120.570 -0.042 0.000 2.321 39 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 39 I C -0.180 175.878 176.117 -0.099 0.000 0.998 39 I CA -0.929 60.340 61.300 -0.052 0.000 1.227 39 I CB 1.345 39.333 38.000 -0.021 0.000 1.368 39 I HN 0.058 nan 8.210 nan 0.000 0.466 40 V N 7.179 126.995 119.914 -0.163 0.000 2.769 40 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 40 V C -0.170 175.777 176.094 -0.245 0.000 1.058 40 V CA -0.737 61.380 62.300 -0.306 0.000 0.952 40 V CB 2.680 34.123 31.823 -0.633 0.000 1.019 40 V HN 0.400 nan 8.190 nan 0.000 0.445 41 V N 2.526 122.271 119.914 -0.282 0.000 2.604 41 V HA 0.822 4.942 4.120 -0.000 0.000 0.305 41 V C -0.083 175.765 176.094 -0.411 0.000 1.043 41 V CA -0.295 61.830 62.300 -0.292 0.000 0.888 41 V CB 1.956 33.668 31.823 -0.186 0.000 0.995 41 V HN 1.020 nan 8.190 nan 0.000 0.429 42 A N 8.151 130.641 122.820 -0.549 0.000 2.709 42 A HA 0.753 5.073 4.320 -0.000 0.000 0.332 42 A C -2.708 174.475 177.584 -0.670 0.000 1.241 42 A CA -1.443 50.350 52.037 -0.405 0.000 0.782 42 A CB 0.715 19.630 19.000 -0.141 0.000 1.109 42 A HN 0.558 nan 8.150 nan 0.000 0.472 43 P HA 0.166 nan 4.420 nan 0.000 0.276 43 P C -0.256 176.971 177.300 -0.123 0.000 1.261 43 P CA -0.396 62.433 63.100 -0.451 0.000 0.800 43 P CB 0.787 32.344 31.700 -0.238 0.000 1.066 44 N N -0.415 118.292 118.700 0.011 0.000 2.381 44 N HA -0.093 4.647 4.740 -0.000 0.000 0.241 44 N C 1.104 176.604 175.510 -0.016 0.000 1.279 44 N CA 0.298 53.306 53.050 -0.069 0.000 0.896 44 N CB -0.618 37.854 38.487 -0.025 0.000 1.118 44 N HN 0.415 nan 8.380 nan 0.000 0.438 45 H N -0.196 118.872 119.070 -0.004 0.000 2.357 45 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 45 H C 1.432 176.763 175.328 0.006 0.000 1.108 45 H CA 1.726 57.772 56.048 -0.003 0.000 1.273 45 H CB -0.100 29.659 29.762 -0.005 0.000 1.367 45 H HN 0.398 nan 8.280 nan 0.000 0.498 46 L N 0.519 121.823 121.223 0.135 0.000 2.187 46 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 46 L C 1.468 178.380 176.870 0.069 0.000 1.100 46 L CA 0.957 55.847 54.840 0.084 0.000 0.765 46 L CB -0.122 41.974 42.059 0.062 0.000 0.904 46 L HN 0.365 nan 8.230 nan 0.000 0.437 47 E N -0.389 119.856 120.200 0.074 0.000 2.498 47 E HA 0.061 4.411 4.350 -0.000 0.000 0.203 47 E C 1.847 178.480 176.600 0.055 0.000 1.013 47 E CA -0.023 56.419 56.400 0.069 0.000 0.927 47 E CB 0.393 30.151 29.700 0.096 0.000 1.012 47 E HN 0.370 nan 8.360 nan 0.000 0.482 48 L N 1.014 122.270 121.223 0.055 0.000 1.989 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 48 L C 2.152 179.040 176.870 0.031 0.000 1.071 48 L CA 2.268 57.131 54.840 0.038 0.000 0.749 48 L CB -0.597 41.500 42.059 0.062 0.000 0.890 48 L HN 0.205 nan 8.230 nan 0.000 0.431 49 G N -0.360 108.459 108.800 0.033 0.000 2.446 49 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 49 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 49 G C 1.537 176.453 174.900 0.027 0.000 1.168 49 G CA 0.998 46.114 45.100 0.026 0.000 0.771 49 G HN 0.382 nan 8.290 nan 0.000 0.551 50 L N 0.774 122.016 121.223 0.032 0.000 2.012 50 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 50 L C 2.922 179.814 176.870 0.037 0.000 1.073 50 L CA 1.596 56.457 54.840 0.034 0.000 0.748 50 L CB -0.602 41.481 42.059 0.040 0.000 0.891 50 L HN 0.090 nan 8.230 nan 0.000 0.431 51 V N -0.996 118.943 119.914 0.042 0.000 2.358 51 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 51 V C 2.587 178.697 176.094 0.026 0.000 1.047 51 V CA 1.784 64.110 62.300 0.043 0.000 1.035 51 V CB -0.609 31.238 31.823 0.039 0.000 0.658 51 V HN 0.510 nan 8.190 nan 0.000 0.452 52 S N -0.550 115.161 115.700 0.019 0.000 2.383 52 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 52 S C 1.806 176.417 174.600 0.018 0.000 1.030 52 S CA 1.479 59.689 58.200 0.016 0.000 1.002 52 S CB -0.301 62.910 63.200 0.019 0.000 0.829 52 S HN 0.682 nan 8.310 nan 0.000 0.467 53 Q N 0.038 119.850 119.800 0.021 0.000 2.365 53 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 53 Q C 1.115 177.127 176.000 0.020 0.000 0.929 53 Q CA 0.189 56.003 55.803 0.019 0.000 0.948 53 Q CB 0.297 29.045 28.738 0.018 0.000 1.043 53 Q HN 0.343 nan 8.270 nan 0.000 0.505 54 S N -0.706 115.008 115.700 0.024 0.000 2.526 54 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 54 S C 0.325 174.941 174.600 0.026 0.000 1.017 54 S CA -0.242 57.974 58.200 0.026 0.000 0.930 54 S CB 0.912 64.133 63.200 0.035 0.000 0.856 54 S HN 0.250 nan 8.310 nan 0.000 0.497 55 V N -1.163 118.766 119.914 0.025 0.000 3.160 55 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 55 V C -0.967 175.137 176.094 0.015 0.000 1.181 55 V CA -0.870 61.444 62.300 0.023 0.000 1.047 55 V CB 1.829 33.670 31.823 0.030 0.000 1.068 55 V HN -0.080 nan 8.190 nan 0.000 0.441 56 D N 0.671 121.079 120.400 0.013 0.000 2.433 56 D HA 0.259 4.899 4.640 -0.000 0.000 0.211 56 D C 0.854 177.156 176.300 0.003 0.000 1.114 56 D CA 0.389 54.394 54.000 0.009 0.000 0.837 56 D CB 0.801 41.607 40.800 0.010 0.000 0.984 56 D HN 0.775 nan 8.370 nan 0.000 0.505 57 I N -0.794 119.774 120.570 -0.002 0.000 2.945 57 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 57 I C -2.386 173.709 176.117 -0.035 0.000 1.093 57 I CA -1.965 59.323 61.300 -0.020 0.000 1.336 57 I CB -0.288 37.697 38.000 -0.025 0.000 1.435 57 I HN -0.389 nan 8.210 nan 0.000 0.593 58 P HA 0.169 nan 4.420 nan 0.000 0.271 58 P C -0.929 176.301 177.300 -0.117 0.000 1.216 58 P CA -0.102 62.963 63.100 -0.058 0.000 0.771 58 P CB 0.882 32.534 31.700 -0.081 0.000 0.864 59 V N 5.107 125.016 119.914 -0.009 0.000 2.378 59 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 59 V C -0.559 175.640 176.094 0.176 0.000 1.016 59 V CA -0.514 61.776 62.300 -0.017 0.000 0.840 59 V CB 0.514 32.328 31.823 -0.014 0.000 0.994 59 V HN 0.388 nan 8.190 nan 0.000 0.431 60 Y N 2.288 122.538 120.300 -0.083 0.000 2.420 60 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 60 Y C 0.598 176.464 175.900 -0.056 0.000 1.094 60 Y CA -1.703 56.363 58.100 -0.056 0.000 1.126 60 Y CB 1.789 40.221 38.460 -0.047 0.000 1.217 60 Y HN 0.684 nan 8.280 nan 0.000 0.462 61 A N 2.456 125.354 122.820 0.130 0.000 2.388 61 A HA 0.231 4.551 4.320 -0.000 0.000 0.257 61 A C 0.847 178.494 177.584 0.106 0.000 1.095 61 A CA -0.391 51.715 52.037 0.115 0.000 0.791 61 A CB 0.366 19.428 19.000 0.104 0.000 1.029 61 A HN 0.928 nan 8.150 nan 0.000 0.489 62 Q N 0.498 120.341 119.800 0.071 0.000 2.436 62 Q HA 0.191 4.531 4.340 -0.000 0.000 0.209 62 Q C 0.837 176.877 176.000 0.066 0.000 0.965 62 Q CA 0.903 56.701 55.803 -0.009 0.000 0.910 62 Q CB 0.125 28.745 28.738 -0.196 0.000 0.980 62 Q HN 0.982 nan 8.270 nan 0.000 0.491 63 G N -1.110 107.814 108.800 0.207 0.000 2.322 63 G HA2 0.581 4.541 3.960 -0.000 0.000 0.295 63 G HA3 0.581 4.541 3.960 -0.000 0.000 0.295 63 G C -2.088 172.908 174.900 0.160 0.000 1.369 63 G CA -0.260 44.943 45.100 0.172 0.000 0.821 63 G HN 0.132 nan 8.290 nan 0.000 0.536 64 A N -0.797 122.063 122.820 0.066 0.000 2.610 64 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 64 A C -0.830 176.752 177.584 -0.003 0.000 1.086 64 A CA 0.495 52.528 52.037 -0.008 0.000 0.677 64 A CB 1.804 20.785 19.000 -0.032 0.000 1.278 64 A HN 1.432 nan 8.150 nan 0.000 0.414 65 D N -0.776 119.608 120.400 -0.027 0.000 2.530 65 D HA 0.348 4.988 4.640 -0.000 0.000 0.253 65 D C -0.537 175.690 176.300 -0.120 0.000 1.338 65 D CA 0.156 54.136 54.000 -0.033 0.000 0.806 65 D CB 0.328 41.152 40.800 0.038 0.000 1.160 65 D HN 0.453 nan 8.370 nan 0.000 0.514 66 V N 0.591 120.417 119.914 -0.146 0.000 2.932 66 V HA 0.206 4.326 4.120 -0.000 0.000 0.307 66 V C 0.517 176.505 176.094 -0.177 0.000 1.147 66 V CA -0.620 61.530 62.300 -0.250 0.000 0.951 66 V CB 2.801 34.367 31.823 -0.429 0.000 1.031 66 V HN -0.119 nan 8.190 nan 0.000 0.426 67 E N 1.983 122.078 120.200 -0.174 0.000 2.021 67 E HA 0.193 4.543 4.350 -0.000 0.000 0.189 67 E C 0.600 177.155 176.600 -0.076 0.000 0.980 67 E CA 1.271 57.608 56.400 -0.105 0.000 0.803 67 E CB 0.200 29.848 29.700 -0.086 0.000 0.766 67 E HN 0.779 nan 8.360 nan 0.000 0.449 68 A N 0.679 123.457 122.820 -0.069 0.000 2.313 68 A HA 0.629 4.949 4.320 -0.000 0.000 0.323 68 A C 0.249 177.869 177.584 0.060 0.000 1.133 68 A CA -0.199 51.836 52.037 -0.004 0.000 0.847 68 A CB 1.130 20.139 19.000 0.016 0.000 1.308 68 A HN 0.186 nan 8.150 nan 0.000 0.475 69 G N -1.333 107.511 108.800 0.073 0.000 2.667 69 G HA2 0.581 4.541 3.960 -0.000 0.000 0.250 69 G HA3 0.581 4.541 3.960 -0.000 0.000 0.250 69 G C 0.461 175.452 174.900 0.151 0.000 1.212 69 G CA 0.589 45.754 45.100 0.109 0.000 0.874 69 G HN 2.073 nan 8.290 nan 0.000 0.561 70 G N -1.539 107.317 108.800 0.094 0.000 2.332 70 G HA2 0.514 4.474 3.960 -0.000 0.000 0.265 70 G HA3 0.514 4.474 3.960 -0.000 0.000 0.265 70 G C -0.261 174.482 174.900 -0.262 0.000 1.329 70 G CA 0.007 45.057 45.100 -0.084 0.000 0.949 70 G HN 1.673 nan 8.290 nan 0.000 0.476 71 A N 0.815 123.349 122.820 -0.477 0.000 3.037 71 A HA 0.576 4.896 4.320 -0.000 0.000 0.272 71 A C -0.023 177.229 177.584 -0.553 0.000 1.723 71 A CA -0.032 51.779 52.037 -0.377 0.000 1.413 71 A CB -0.886 17.968 19.000 -0.243 0.000 1.112 71 A HN 0.684 nan 8.150 nan 0.000 0.606 72 H N 1.350 120.458 119.070 0.063 0.000 2.379 72 H HA 0.141 4.697 4.556 -0.000 0.000 0.229 72 H C -0.268 175.194 175.328 0.223 0.000 1.423 72 H CA -0.388 55.758 56.048 0.163 0.000 1.375 72 H CB -0.109 29.701 29.762 0.080 0.000 1.592 72 H HN 0.400 nan 8.280 nan 0.000 0.507 73 T N 1.399 116.061 114.554 0.181 0.000 2.905 73 T HA 0.152 4.502 4.350 -0.000 0.000 0.299 73 T C 1.230 175.898 174.700 -0.053 0.000 1.024 73 T CA 0.960 63.096 62.100 0.060 0.000 1.151 73 T CB 0.383 69.263 68.868 0.020 0.000 0.987 73 T HN 0.713 nan 8.240 nan 0.000 0.535 74 A N 2.307 125.074 122.820 -0.089 0.000 2.899 74 A HA -0.172 4.148 4.320 -0.000 0.000 0.257 74 A C 0.441 177.830 177.584 -0.324 0.000 1.335 74 A CA 0.955 52.879 52.037 -0.189 0.000 0.924 74 A CB -2.236 16.634 19.000 -0.217 0.000 1.105 74 A HN 0.894 nan 8.150 nan 0.000 0.765 75 H N -1.591 117.483 119.070 0.006 0.000 2.651 75 H HA 0.618 5.174 4.556 -0.000 0.000 0.353 75 H C -0.349 174.933 175.328 -0.077 0.000 1.178 75 H CA -0.224 55.810 56.048 -0.023 0.000 1.224 75 H CB 1.729 31.495 29.762 0.006 0.000 1.702 75 H HN 0.226 nan 8.280 nan 0.000 0.550 76 V N 2.343 122.258 119.914 0.002 0.000 2.350 76 V HA 0.142 4.262 4.120 -0.000 0.000 0.285 76 V C 0.237 176.283 176.094 -0.080 0.000 1.014 76 V CA -0.620 61.600 62.300 -0.132 0.000 0.831 76 V CB 1.073 32.662 31.823 -0.389 0.000 1.000 76 V HN 0.804 nan 8.190 nan 0.000 0.433 77 S N 5.162 120.830 115.700 -0.054 0.000 2.578 77 S HA 0.565 5.035 4.470 -0.000 0.000 0.283 77 S C 0.954 175.523 174.600 -0.052 0.000 1.195 77 S CA -0.725 57.439 58.200 -0.061 0.000 1.050 77 S CB 1.429 64.608 63.200 -0.034 0.000 1.012 77 S HN 0.481 nan 8.310 nan 0.000 0.511 78 L N 1.366 122.557 121.223 -0.054 0.000 2.046 78 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 78 L C 2.771 179.624 176.870 -0.029 0.000 1.077 78 L CA 1.573 56.388 54.840 -0.042 0.000 0.747 78 L CB -0.655 41.378 42.059 -0.044 0.000 0.896 78 L HN 0.795 nan 8.230 nan 0.000 0.432 79 E N 0.203 120.390 120.200 -0.022 0.000 2.077 79 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 79 E C 1.882 178.478 176.600 -0.007 0.000 0.989 79 E CA 1.412 57.806 56.400 -0.010 0.000 0.800 79 E CB -0.268 29.431 29.700 -0.002 0.000 0.746 79 E HN 0.596 nan 8.360 nan 0.000 0.452 80 N N 0.644 119.340 118.700 -0.007 0.000 2.166 80 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 80 N C 1.986 177.490 175.510 -0.010 0.000 1.019 80 N CA 0.629 53.675 53.050 -0.005 0.000 0.856 80 N CB -0.078 38.406 38.487 -0.006 0.000 0.993 80 N HN 0.097 nan 8.380 nan 0.000 0.426 81 I N 1.382 121.941 120.570 -0.019 0.000 2.208 81 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 81 I C 2.541 178.656 176.117 -0.003 0.000 1.097 81 I CA 1.163 62.456 61.300 -0.013 0.000 1.363 81 I CB -0.168 37.820 38.000 -0.019 0.000 1.051 81 I HN 0.149 nan 8.210 nan 0.000 0.413 82 K N 1.209 121.605 120.400 -0.007 0.000 2.025 82 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 82 K C 1.923 178.524 176.600 0.003 0.000 1.049 82 K CA 1.589 57.874 56.287 -0.002 0.000 0.933 82 K CB -0.037 32.460 32.500 -0.005 0.000 0.714 82 K HN 0.298 nan 8.250 nan 0.000 0.438 83 E N -0.262 119.939 120.200 0.002 0.000 2.267 83 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 83 E C 1.541 178.145 176.600 0.007 0.000 0.998 83 E CA 0.883 57.286 56.400 0.005 0.000 0.830 83 E CB -0.015 29.687 29.700 0.004 0.000 0.751 83 E HN 0.389 nan 8.360 nan 0.000 0.491 84 A N -0.032 122.793 122.820 0.007 0.000 2.218 84 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 84 A C 1.742 179.335 177.584 0.015 0.000 1.168 84 A CA 0.825 52.868 52.037 0.011 0.000 0.804 84 A CB 0.024 19.031 19.000 0.011 0.000 0.834 84 A HN 0.330 nan 8.150 nan 0.000 0.482 85 G N -2.039 106.770 108.800 0.015 0.000 2.179 85 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 85 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 85 G C 0.656 175.571 174.900 0.025 0.000 0.990 85 G CA 0.067 45.178 45.100 0.018 0.000 0.646 85 G HN 1.314 nan 8.290 nan 0.000 0.517 86 G N -0.155 108.661 108.800 0.027 0.000 2.483 86 G HA2 0.500 4.460 3.960 -0.000 0.000 0.248 86 G HA3 0.500 4.460 3.960 -0.000 0.000 0.248 86 G C 0.826 175.755 174.900 0.048 0.000 1.248 86 G CA 0.818 45.944 45.100 0.044 0.000 0.838 86 G HN 0.622 nan 8.290 nan 0.000 0.566 87 S N -0.045 115.716 115.700 0.101 0.000 2.512 87 S HA 0.412 4.882 4.470 -0.000 0.000 0.216 87 S C 0.919 175.520 174.600 0.003 0.000 1.006 87 S CA 0.349 58.607 58.200 0.096 0.000 0.915 87 S CB 0.596 63.898 63.200 0.172 0.000 0.824 87 S HN 1.134 nan 8.310 nan 0.000 0.497 88 G N 0.198 108.939 108.800 -0.097 0.000 2.619 88 G HA2 0.592 4.552 3.960 -0.000 0.000 0.305 88 G HA3 0.592 4.552 3.960 -0.000 0.000 0.305 88 G C -2.124 172.508 174.900 -0.446 0.000 1.330 88 G CA -0.400 44.325 45.100 -0.626 0.000 0.789 88 G HN 0.211 nan 8.290 nan 0.000 0.487 89 V N -0.209 119.402 119.914 -0.505 0.000 2.924 89 V HA 0.620 4.740 4.120 -0.000 0.000 0.300 89 V C -1.260 174.755 176.094 -0.133 0.000 1.227 89 V CA -0.799 61.385 62.300 -0.192 0.000 0.954 89 V CB 1.754 33.520 31.823 -0.095 0.000 1.055 89 V HN 0.724 nan 8.190 nan 0.000 0.429 90 I N 6.668 127.237 120.570 -0.001 0.000 2.353 90 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 90 I C -0.578 175.570 176.117 0.051 0.000 0.992 90 I CA -0.457 60.875 61.300 0.054 0.000 1.268 90 I CB 1.508 39.574 38.000 0.110 0.000 1.387 90 I HN 0.400 nan 8.210 nan 0.000 0.478 91 L N 5.270 126.520 121.223 0.046 0.000 2.371 91 L HA 0.430 4.770 4.340 -0.000 0.000 0.262 91 L C 0.333 177.234 176.870 0.051 0.000 1.006 91 L CA -0.730 54.135 54.840 0.041 0.000 0.818 91 L CB 1.649 43.713 42.059 0.009 0.000 1.354 91 L HN 0.672 nan 8.230 nan 0.000 0.415 92 N N 0.620 119.352 118.700 0.053 0.000 2.741 92 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 92 N C -0.136 175.410 175.510 0.059 0.000 1.115 92 N CA 0.895 53.971 53.050 0.043 0.000 0.724 92 N CB -1.479 37.015 38.487 0.010 0.000 1.090 92 N HN 0.797 nan 8.380 nan 0.000 0.558 93 H N -0.557 118.519 119.070 0.011 0.000 2.871 93 H HA 0.237 4.793 4.556 -0.000 0.000 0.355 93 H C 1.476 176.808 175.328 0.006 0.000 1.092 93 H CA 1.163 57.218 56.048 0.012 0.000 1.420 93 H CB 0.592 30.360 29.762 0.010 0.000 1.400 93 H HN 0.162 nan 8.280 nan 0.000 0.604 94 S N 2.144 117.617 115.700 -0.377 0.000 2.389 94 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 94 S C 1.501 176.164 174.600 0.105 0.000 1.052 94 S CA 2.042 60.165 58.200 -0.128 0.000 1.053 94 S CB -0.190 62.877 63.200 -0.222 0.000 0.886 94 S HN 0.773 nan 8.310 nan 0.000 0.456 95 E N -0.024 120.416 120.200 0.400 0.000 2.427 95 E HA 0.167 4.517 4.350 -0.000 0.000 0.196 95 E C 0.590 177.259 176.600 0.115 0.000 1.028 95 E CA 0.590 57.118 56.400 0.213 0.000 0.864 95 E CB 0.144 29.930 29.700 0.144 0.000 0.813 95 E HN 0.391 nan 8.360 nan 0.000 0.514 96 A N 2.056 124.959 122.820 0.139 0.000 3.365 96 A HA 0.241 4.561 4.320 -0.000 0.000 0.258 96 A C -2.616 175.012 177.584 0.073 0.000 0.964 96 A CA -1.160 50.925 52.037 0.081 0.000 0.988 96 A CB 0.088 19.128 19.000 0.067 0.000 1.193 96 A HN -0.077 nan 8.150 nan 0.000 0.508 97 P HA 0.246 nan 4.420 nan 0.000 0.265 97 P C -0.401 176.914 177.300 0.025 0.000 1.193 97 P CA 0.509 63.627 63.100 0.031 0.000 0.765 97 P CB 1.027 32.738 31.700 0.018 0.000 0.823 98 L N 2.389 123.621 121.223 0.015 0.000 2.322 98 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 98 L C 0.949 177.817 176.870 -0.003 0.000 1.012 98 L CA -1.273 53.571 54.840 0.008 0.000 0.815 98 L CB 1.396 43.458 42.059 0.004 0.000 1.295 98 L HN 0.231 nan 8.230 nan 0.000 0.438 99 K N 0.649 121.045 120.400 -0.007 0.000 2.350 99 K HA 0.037 4.357 4.320 -0.000 0.000 0.279 99 K C 0.760 177.349 176.600 -0.020 0.000 1.027 99 K CA -0.401 55.879 56.287 -0.013 0.000 0.969 99 K CB 0.969 33.460 32.500 -0.015 0.000 0.954 99 K HN 0.342 nan 8.250 nan 0.000 0.474 100 L N 3.889 125.100 121.223 -0.021 0.000 1.997 100 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 100 L C 1.189 178.039 176.870 -0.033 0.000 1.074 100 L CA 2.079 56.903 54.840 -0.028 0.000 0.763 100 L CB -0.673 41.370 42.059 -0.026 0.000 0.890 100 L HN 0.650 nan 8.230 nan 0.000 0.434 101 N N 0.152 118.834 118.700 -0.030 0.000 2.104 101 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 101 N C 1.533 177.020 175.510 -0.039 0.000 1.024 101 N CA 1.629 54.659 53.050 -0.033 0.000 0.853 101 N CB -0.581 37.889 38.487 -0.029 0.000 1.008 101 N HN 0.493 nan 8.380 nan 0.000 0.424 102 D N 0.270 120.648 120.400 -0.038 0.000 2.117 102 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 102 D C 2.030 178.303 176.300 -0.045 0.000 0.982 102 D CA 0.286 54.259 54.000 -0.044 0.000 0.828 102 D CB -0.449 40.326 40.800 -0.042 0.000 0.967 102 D HN 0.076 nan 8.370 nan 0.000 0.464 103 L N 1.291 122.491 121.223 -0.039 0.000 2.013 103 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 103 L C 2.176 179.014 176.870 -0.053 0.000 1.073 103 L CA 1.835 56.650 54.840 -0.041 0.000 0.753 103 L CB -0.896 41.140 42.059 -0.037 0.000 0.890 103 L HN -0.007 nan 8.230 nan 0.000 0.432 104 A N -0.854 121.932 122.820 -0.056 0.000 1.933 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 104 A C 2.387 179.934 177.584 -0.062 0.000 1.175 104 A CA 1.758 53.755 52.037 -0.066 0.000 0.628 104 A CB -0.466 18.496 19.000 -0.063 0.000 0.814 104 A HN 0.505 nan 8.150 nan 0.000 0.444 105 R N -0.509 119.958 120.500 -0.056 0.000 2.073 105 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 105 R C 2.040 178.306 176.300 -0.057 0.000 1.120 105 R CA 1.309 57.377 56.100 -0.055 0.000 0.967 105 R CB -0.512 29.755 30.300 -0.054 0.000 0.862 105 R HN 0.482 nan 8.270 nan 0.000 0.436 106 L N 0.204 121.393 121.223 -0.057 0.000 2.012 106 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 106 L C 2.376 179.213 176.870 -0.054 0.000 1.073 106 L CA 1.103 55.910 54.840 -0.055 0.000 0.748 106 L CB -0.593 41.437 42.059 -0.049 0.000 0.891 106 L HN 0.033 nan 8.230 nan 0.000 0.431 107 V N 0.178 120.055 119.914 -0.061 0.000 2.255 107 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 107 V C 2.802 178.850 176.094 -0.076 0.000 1.051 107 V CA 1.986 64.243 62.300 -0.073 0.000 1.018 107 V CB -1.011 30.757 31.823 -0.092 0.000 0.641 107 V HN 0.501 nan 8.190 nan 0.000 0.445 108 A N 0.082 122.858 122.820 -0.074 0.000 1.883 108 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 108 A C 2.235 179.789 177.584 -0.050 0.000 1.186 108 A CA 2.594 54.591 52.037 -0.066 0.000 0.624 108 A CB -0.593 18.372 19.000 -0.059 0.000 0.822 108 A HN 0.504 nan 8.150 nan 0.000 0.444 109 K N 0.082 120.454 120.400 -0.046 0.000 2.057 109 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 109 K C 2.006 178.588 176.600 -0.030 0.000 1.049 109 K CA 1.757 58.021 56.287 -0.038 0.000 0.931 109 K CB -0.610 31.864 32.500 -0.043 0.000 0.714 109 K HN 0.340 nan 8.250 nan 0.000 0.440 110 A N 0.873 123.674 122.820 -0.032 0.000 1.865 110 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 110 A C 2.031 179.621 177.584 0.011 0.000 1.191 110 A CA 2.131 54.157 52.037 -0.019 0.000 0.623 110 A CB -0.572 18.413 19.000 -0.025 0.000 0.826 110 A HN 0.395 nan 8.150 nan 0.000 0.444 111 K N -0.300 120.106 120.400 0.009 0.000 2.032 111 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 111 K C 2.469 179.084 176.600 0.025 0.000 1.048 111 K CA 1.535 57.846 56.287 0.041 0.000 0.927 111 K CB -0.275 32.191 32.500 -0.056 0.000 0.712 111 K HN 0.503 nan 8.250 nan 0.000 0.441 112 S N 0.976 116.674 115.700 -0.003 0.000 2.400 112 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 112 S C 1.761 176.363 174.600 0.003 0.000 1.025 112 S CA 1.078 59.276 58.200 -0.003 0.000 0.993 112 S CB -0.190 63.003 63.200 -0.013 0.000 0.808 112 S HN 0.245 nan 8.310 nan 0.000 0.478 113 L N 0.454 121.678 121.223 0.001 0.000 2.554 113 L HA 0.254 4.594 4.340 -0.000 0.000 0.226 113 L C 1.850 178.722 176.870 0.004 0.000 1.137 113 L CA 0.495 55.334 54.840 -0.001 0.000 0.863 113 L CB -0.386 41.668 42.059 -0.008 0.000 0.985 113 L HN 0.611 nan 8.230 nan 0.000 0.451 114 G N 0.091 108.901 108.800 0.016 0.000 2.141 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 114 G C 0.108 175.005 174.900 -0.006 0.000 0.984 114 G CA -0.376 44.733 45.100 0.015 0.000 0.660 114 G HN 0.180 nan 8.290 nan 0.000 0.525 115 L N 1.233 122.452 121.223 -0.006 0.000 2.326 115 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 115 L C 0.114 176.924 176.870 -0.101 0.000 1.092 115 L CA -1.041 53.763 54.840 -0.059 0.000 0.810 115 L CB 0.686 42.707 42.059 -0.064 0.000 1.153 115 L HN -0.004 nan 8.230 nan 0.000 0.439 116 D N 1.702 121.936 120.400 -0.276 0.000 2.399 116 D HA 0.246 4.886 4.640 -0.000 0.000 0.241 116 D C -0.458 175.685 176.300 -0.263 0.000 1.133 116 D CA 0.185 53.912 54.000 -0.455 0.000 0.890 116 D CB 2.055 42.571 40.800 -0.473 0.000 1.201 116 D HN 0.134 nan 8.370 nan 0.000 0.432 117 V N 2.323 122.307 119.914 0.116 0.000 2.623 117 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 117 V C -1.234 174.887 176.094 0.044 0.000 1.054 117 V CA -0.505 61.806 62.300 0.018 0.000 0.882 117 V CB 1.927 33.774 31.823 0.041 0.000 1.002 117 V HN 0.238 nan 8.190 nan 0.000 0.424 118 V N 7.099 127.006 119.914 -0.012 0.000 2.409 118 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 118 V C -0.288 175.825 176.094 0.033 0.000 1.020 118 V CA -0.541 61.785 62.300 0.044 0.000 0.848 118 V CB 1.958 33.840 31.823 0.098 0.000 0.990 118 V HN 0.704 nan 8.190 nan 0.000 0.430 119 V N 4.341 124.270 119.914 0.024 0.000 2.370 119 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 119 V C 0.238 176.343 176.094 0.019 0.000 1.023 119 V CA -0.456 61.852 62.300 0.013 0.000 0.857 119 V CB 1.391 33.206 31.823 -0.014 0.000 0.985 119 V HN 0.988 nan 8.190 nan 0.000 0.443 120 C N 3.858 123.171 119.300 0.022 0.000 2.500 120 C HA 0.903 5.363 4.460 -0.000 0.000 0.367 120 C C 0.683 175.659 174.990 -0.023 0.000 1.283 120 C CA -0.252 58.765 59.018 -0.002 0.000 2.456 120 C CB 0.668 28.390 27.740 -0.030 0.000 2.457 120 C HN 1.062 nan 8.230 nan 0.000 0.632 121 A N 1.821 124.620 122.820 -0.035 0.000 2.566 121 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 121 A C -2.486 175.074 177.584 -0.039 0.000 1.059 121 A CA -0.768 51.249 52.037 -0.033 0.000 0.691 121 A CB 0.777 19.768 19.000 -0.015 0.000 1.282 121 A HN 0.477 nan 8.150 nan 0.000 0.401 122 P HA 0.009 nan 4.420 nan 0.000 0.218 122 P C -0.063 177.228 177.300 -0.016 0.000 1.149 122 P CA 2.013 65.092 63.100 -0.035 0.000 0.817 122 P CB 0.004 31.687 31.700 -0.029 0.000 0.785 123 D N -5.992 114.403 120.400 -0.009 0.000 2.677 123 D HA 0.191 4.831 4.640 -0.000 0.000 0.298 123 D C -2.576 173.729 176.300 0.007 0.000 1.250 123 D CA -2.083 51.918 54.000 0.001 0.000 0.888 123 D CB -0.148 40.653 40.800 0.002 0.000 1.397 123 D HN -0.311 nan 8.370 nan 0.000 0.461 124 P HA -0.189 nan 4.420 nan 0.000 0.214 124 P C 1.407 178.717 177.300 0.017 0.000 1.169 124 P CA 2.099 65.210 63.100 0.019 0.000 0.908 124 P CB 0.146 31.858 31.700 0.020 0.000 0.791 125 R N -0.884 119.621 120.500 0.009 0.000 2.081 125 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 125 R C 1.885 178.185 176.300 0.001 0.000 1.131 125 R CA 2.250 58.352 56.100 0.002 0.000 0.960 125 R CB -1.035 29.264 30.300 -0.002 0.000 0.856 125 R HN 0.123 nan 8.270 nan 0.000 0.436 126 T N -0.119 114.434 114.554 -0.001 0.000 2.821 126 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 126 T C 1.906 176.605 174.700 -0.002 0.000 1.046 126 T CA 1.419 63.516 62.100 -0.006 0.000 1.139 126 T CB -0.132 68.730 68.868 -0.010 0.000 0.871 126 T HN 0.245 nan 8.240 nan 0.000 0.454 127 S N 1.556 117.260 115.700 0.007 0.000 2.370 127 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 127 S C 1.934 176.554 174.600 0.033 0.000 1.033 127 S CA 0.755 58.964 58.200 0.017 0.000 1.011 127 S CB -0.507 62.709 63.200 0.027 0.000 0.852 127 S HN 0.273 nan 8.310 nan 0.000 0.457 128 L N 1.849 123.099 121.223 0.046 0.000 2.083 128 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 128 L C 2.318 179.233 176.870 0.076 0.000 1.083 128 L CA 1.788 56.683 54.840 0.091 0.000 0.752 128 L CB -1.017 41.065 42.059 0.038 0.000 0.899 128 L HN 0.242 nan 8.230 nan 0.000 0.433 129 A N -0.460 122.369 122.820 0.015 0.000 1.877 129 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 129 A C 2.464 180.007 177.584 -0.068 0.000 1.186 129 A CA 1.889 53.914 52.037 -0.020 0.000 0.620 129 A CB -1.233 17.754 19.000 -0.022 0.000 0.822 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 A N -0.151 122.637 122.820 -0.053 0.000 1.902 130 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 130 A C 2.501 180.008 177.584 -0.127 0.000 1.181 130 A CA 2.131 54.124 52.037 -0.074 0.000 0.623 130 A CB -1.055 17.921 19.000 -0.040 0.000 0.818 130 A HN 1.133 nan 8.150 nan 0.000 0.443 131 A N -0.121 122.638 122.820 -0.101 0.000 1.978 131 A HA 0.121 4.441 4.320 -0.000 0.000 0.220 131 A C 2.412 179.647 177.584 -0.582 0.000 1.170 131 A CA 2.001 53.946 52.037 -0.153 0.000 0.636 131 A CB -0.914 18.150 19.000 0.107 0.000 0.810 131 A HN 1.136 nan 8.150 nan 0.000 0.448 132 A N -0.430 121.941 122.820 -0.748 0.000 2.070 132 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 132 A C 1.961 179.181 177.584 -0.607 0.000 1.159 132 A CA 1.263 52.599 52.037 -1.168 0.000 0.656 132 A CB -0.515 18.162 19.000 -0.539 0.000 0.800 132 A HN 0.502 nan 8.150 nan 0.000 0.453 133 L N -1.526 119.476 121.223 -0.368 0.000 2.395 133 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 133 L C 1.662 178.398 176.870 -0.224 0.000 1.130 133 L CA 0.633 55.331 54.840 -0.237 0.000 0.826 133 L CB -0.346 41.617 42.059 -0.160 0.000 0.941 133 L HN 0.583 nan 8.230 nan 0.000 0.451 134 G N -0.231 108.411 108.800 -0.264 0.000 2.140 134 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.211 134 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.211 134 G C -2.019 172.752 174.900 -0.215 0.000 1.013 134 G CA -0.224 44.747 45.100 -0.215 0.000 0.705 134 G HN 0.214 nan 8.290 nan 0.000 0.508 135 P HA 0.221 nan 4.420 nan 0.000 0.275 135 P C 0.641 177.819 177.300 -0.202 0.000 1.266 135 P CA -0.250 62.735 63.100 -0.192 0.000 0.793 135 P CB 0.566 32.213 31.700 -0.088 0.000 1.074 136 H N -0.565 118.488 119.070 -0.027 0.000 2.423 136 H HA 0.152 4.708 4.556 -0.000 0.000 0.297 136 H C 0.858 176.194 175.328 0.014 0.000 1.075 136 H CA 1.352 57.397 56.048 -0.005 0.000 1.342 136 H CB 0.072 29.829 29.762 -0.007 0.000 1.395 136 H HN 0.500 nan 8.280 nan 0.000 0.530 137 A N 0.240 123.131 122.820 0.118 0.000 2.609 137 A HA 0.537 4.857 4.320 -0.000 0.000 0.291 137 A C -1.286 176.331 177.584 0.056 0.000 1.096 137 A CA -0.490 51.599 52.037 0.088 0.000 0.684 137 A CB 1.937 21.002 19.000 0.109 0.000 1.282 137 A HN -0.012 nan 8.150 nan 0.000 0.412 138 V N 0.461 120.407 119.914 0.053 0.000 2.604 138 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 138 V C 0.026 176.148 176.094 0.047 0.000 1.043 138 V CA 0.049 62.373 62.300 0.039 0.000 0.888 138 V CB 1.747 33.591 31.823 0.034 0.000 0.995 138 V HN 1.617 nan 8.190 nan 0.000 0.429 139 A N 4.828 127.672 122.820 0.041 0.000 2.277 139 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 139 A C -0.621 176.975 177.584 0.021 0.000 1.339 139 A CA -0.412 51.650 52.037 0.041 0.000 0.875 139 A CB 1.273 20.307 19.000 0.056 0.000 1.158 139 A HN 0.899 nan 8.150 nan 0.000 0.514 140 V N 2.754 122.681 119.914 0.022 0.000 2.432 140 V HA 0.437 4.557 4.120 -0.000 0.000 0.271 140 V C -0.045 176.053 176.094 0.006 0.000 1.046 140 V CA 0.102 62.409 62.300 0.011 0.000 0.945 140 V CB 0.987 32.822 31.823 0.019 0.000 0.992 140 V HN 0.903 nan 8.190 nan 0.000 0.471 141 E N 7.693 127.883 120.200 -0.016 0.000 2.373 141 E HA 0.462 4.812 4.350 -0.000 0.000 0.251 141 E C -2.828 173.753 176.600 -0.033 0.000 0.923 141 E CA -2.096 54.289 56.400 -0.024 0.000 0.798 141 E CB 2.087 31.750 29.700 -0.062 0.000 1.303 141 E HN 0.511 nan 8.360 nan 0.000 0.412 142 P HA 0.070 nan 4.420 nan 0.000 0.265 142 P C -2.302 174.990 177.300 -0.014 0.000 1.222 142 P CA -1.083 62.014 63.100 -0.005 0.000 0.767 142 P CB 0.749 32.459 31.700 0.016 0.000 0.801 143 P HA -0.201 nan 4.420 nan 0.000 0.218 143 P C 0.846 178.143 177.300 -0.005 0.000 1.148 143 P CA 1.422 64.507 63.100 -0.025 0.000 0.822 143 P CB -0.055 31.628 31.700 -0.030 0.000 0.784 144 E N -0.585 119.612 120.200 -0.004 0.000 2.338 144 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 144 E C 1.606 178.201 176.600 -0.008 0.000 1.007 144 E CA 0.812 57.209 56.400 -0.004 0.000 0.849 144 E CB -0.949 28.748 29.700 -0.004 0.000 0.774 144 E HN 0.304 nan 8.360 nan 0.000 0.506 145 L N 0.365 121.587 121.223 -0.002 0.000 2.554 145 L HA 0.239 4.579 4.340 -0.000 0.000 0.225 145 L C 0.572 177.448 176.870 0.009 0.000 1.104 145 L CA -0.322 54.513 54.840 -0.008 0.000 0.866 145 L CB -0.052 42.013 42.059 0.010 0.000 1.047 145 L HN 0.072 nan 8.230 nan 0.000 0.468 146 I N 1.608 122.193 120.570 0.026 0.000 2.821 146 I HA -0.075 4.095 4.170 -0.000 0.000 0.294 146 I C 1.511 177.664 176.117 0.060 0.000 1.210 146 I CA 1.007 62.341 61.300 0.057 0.000 1.430 146 I CB 0.043 38.089 38.000 0.076 0.000 1.356 146 I HN 0.405 nan 8.210 nan 0.000 0.563 147 G N 4.070 112.915 108.800 0.075 0.000 2.168 147 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 147 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 147 G C 0.847 175.765 174.900 0.030 0.000 0.977 147 G CA 0.796 45.940 45.100 0.075 0.000 0.659 147 G HN 0.782 nan 8.290 nan 0.000 0.533 148 T N -2.745 111.810 114.554 0.003 0.000 3.065 148 T HA 0.420 4.770 4.350 -0.000 0.000 0.252 148 T C 2.417 177.088 174.700 -0.049 0.000 1.099 148 T CA 1.536 63.615 62.100 -0.035 0.000 1.063 148 T CB 0.228 69.052 68.868 -0.073 0.000 0.948 148 T HN 2.148 nan 8.240 nan 0.000 0.506 149 G N 1.863 110.648 108.800 -0.024 0.000 2.155 149 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 149 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 149 G C 0.182 175.067 174.900 -0.025 0.000 0.983 149 G CA 0.053 45.144 45.100 -0.015 0.000 0.676 149 G HN 0.645 nan 8.290 nan 0.000 0.528 150 R N 0.666 121.112 120.500 -0.090 0.000 2.471 150 R HA 0.610 4.950 4.340 -0.000 0.000 0.292 150 R C 0.897 177.248 176.300 0.086 0.000 1.192 150 R CA 0.134 56.109 56.100 -0.208 0.000 1.257 150 R CB 0.888 30.734 30.300 -0.755 0.000 1.130 150 R HN 0.573 nan 8.270 nan 0.000 0.558 151 A N 1.672 124.636 122.820 0.240 0.000 2.603 151 A HA -0.077 4.243 4.320 -0.000 0.000 0.235 151 A C 1.541 179.266 177.584 0.236 0.000 1.035 151 A CA 0.084 52.241 52.037 0.201 0.000 0.755 151 A CB 0.389 19.478 19.000 0.148 0.000 0.954 151 A HN 0.630 nan 8.150 nan 0.000 0.511 152 V N 3.009 123.004 119.914 0.135 0.000 2.392 152 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 152 V C 2.429 178.572 176.094 0.081 0.000 1.059 152 V CA 3.143 65.507 62.300 0.107 0.000 1.051 152 V CB -0.666 31.197 31.823 0.067 0.000 0.658 152 V HN 1.272 nan 8.190 nan 0.000 0.455 153 S N -0.638 115.098 115.700 0.061 0.000 2.481 153 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 153 S C 1.982 176.570 174.600 -0.020 0.000 0.996 153 S CA 1.119 59.333 58.200 0.022 0.000 0.942 153 S CB -0.333 62.878 63.200 0.018 0.000 0.768 153 S HN 0.701 nan 8.310 nan 0.000 0.520 154 R N -0.999 119.478 120.500 -0.038 0.000 2.142 154 R HA 0.280 4.620 4.340 -0.000 0.000 0.204 154 R C 1.308 177.361 176.300 -0.412 0.000 1.059 154 R CA 0.661 56.617 56.100 -0.241 0.000 1.055 154 R CB -0.109 29.981 30.300 -0.349 0.000 0.976 154 R HN 0.471 nan 8.270 nan 0.000 0.483 155 Y N -0.116 120.188 120.300 0.007 0.000 2.497 155 Y HA 0.228 4.778 4.550 -0.000 0.000 0.265 155 Y C 0.989 176.893 175.900 0.006 0.000 1.111 155 Y CA 0.446 58.550 58.100 0.006 0.000 1.288 155 Y CB 0.611 39.075 38.460 0.007 0.000 1.082 155 Y HN -0.233 nan 8.280 nan 0.000 0.536 156 K N 0.617 121.082 120.400 0.109 0.000 3.365 156 K HA 0.179 4.499 4.320 -0.000 0.000 0.187 156 K C -2.397 174.226 176.600 0.038 0.000 1.062 156 K CA -1.120 55.208 56.287 0.069 0.000 0.882 156 K CB 0.626 33.173 32.500 0.077 0.000 0.750 156 K HN -0.130 nan 8.250 nan 0.000 0.479 157 P HA -0.224 nan 4.420 nan 0.000 0.217 157 P C 0.298 177.604 177.300 0.011 0.000 1.148 157 P CA 1.445 64.548 63.100 0.006 0.000 0.828 157 P CB 0.426 32.118 31.700 -0.014 0.000 0.783 158 E N 1.077 121.284 120.200 0.012 0.000 2.085 158 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 158 E C 2.393 179.004 176.600 0.017 0.000 0.994 158 E CA 1.647 58.055 56.400 0.013 0.000 0.801 158 E CB -1.386 28.322 29.700 0.013 0.000 0.743 158 E HN 0.256 nan 8.360 nan 0.000 0.453 159 A N 0.796 123.629 122.820 0.021 0.000 1.978 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 159 A C 2.230 179.827 177.584 0.023 0.000 1.170 159 A CA 1.265 53.315 52.037 0.022 0.000 0.636 159 A CB -0.653 18.361 19.000 0.024 0.000 0.810 159 A HN 0.206 nan 8.150 nan 0.000 0.448 160 I N -0.729 119.854 120.570 0.023 0.000 2.110 160 I HA -0.191 3.979 4.170 -0.000 0.000 0.236 160 I C 2.371 178.502 176.117 0.023 0.000 1.068 160 I CA 1.185 62.499 61.300 0.024 0.000 1.333 160 I CB -0.561 37.452 38.000 0.022 0.000 1.054 160 I HN 0.145 nan 8.210 nan 0.000 0.402 161 V N 0.793 120.718 119.914 0.018 0.000 2.278 161 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 161 V C 2.469 178.574 176.094 0.020 0.000 1.062 161 V CA 2.248 64.557 62.300 0.016 0.000 1.038 161 V CB -0.759 31.071 31.823 0.011 0.000 0.646 161 V HN 0.474 nan 8.190 nan 0.000 0.447 162 E N -0.330 119.882 120.200 0.021 0.000 2.077 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 162 E C 2.295 178.915 176.600 0.033 0.000 0.989 162 E CA 1.814 58.229 56.400 0.024 0.000 0.800 162 E CB -0.099 29.614 29.700 0.021 0.000 0.746 162 E HN 0.679 nan 8.360 nan 0.000 0.452 163 T N 0.349 114.923 114.554 0.033 0.000 2.737 163 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 163 T C 1.979 176.709 174.700 0.050 0.000 1.038 163 T CA 1.229 63.355 62.100 0.043 0.000 1.144 163 T CB -0.246 68.645 68.868 0.038 0.000 0.866 163 T HN 0.006 nan 8.240 nan 0.000 0.434 164 V N 1.554 121.492 119.914 0.041 0.000 2.287 164 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 164 V C 2.848 178.965 176.094 0.039 0.000 1.053 164 V CA 2.075 64.399 62.300 0.040 0.000 1.027 164 V CB -1.440 30.401 31.823 0.030 0.000 0.646 164 V HN 0.616 nan 8.190 nan 0.000 0.447 165 G N -0.217 108.602 108.800 0.033 0.000 2.459 165 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G C 1.576 176.501 174.900 0.042 0.000 1.183 165 G CA 1.129 46.246 45.100 0.027 0.000 0.776 165 G HN 0.468 nan 8.290 nan 0.000 0.552 166 L N 0.189 121.453 121.223 0.068 0.000 2.046 166 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 166 L C 3.012 179.978 176.870 0.159 0.000 1.077 166 L CA 0.499 55.415 54.840 0.127 0.000 0.747 166 L CB -0.510 41.608 42.059 0.099 0.000 0.896 166 L HN 0.107 nan 8.230 nan 0.000 0.432 167 V N -0.287 119.700 119.914 0.122 0.000 2.307 167 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 167 V C 2.665 178.818 176.094 0.098 0.000 1.045 167 V CA 1.914 64.306 62.300 0.153 0.000 1.024 167 V CB -0.627 31.282 31.823 0.142 0.000 0.651 167 V HN 0.615 nan 8.190 nan 0.000 0.449 168 S N 0.235 115.967 115.700 0.053 0.000 2.399 168 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 168 S C 2.065 176.639 174.600 -0.044 0.000 1.022 168 S CA 1.542 59.752 58.200 0.017 0.000 0.983 168 S CB -0.447 62.759 63.200 0.010 0.000 0.803 168 S HN 0.532 nan 8.310 nan 0.000 0.480 169 R N 0.084 120.538 120.500 -0.077 0.000 2.073 169 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 169 R C 2.457 178.504 176.300 -0.421 0.000 1.120 169 R CA 1.607 57.572 56.100 -0.224 0.000 0.967 169 R CB -0.162 29.994 30.300 -0.239 0.000 0.862 169 R HN 0.599 nan 8.270 nan 0.000 0.436 170 H N -2.199 116.668 119.070 -0.338 0.000 2.439 170 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 170 H C -0.018 174.743 175.328 -0.944 0.000 1.033 170 H CA 0.835 56.415 56.048 -0.780 0.000 1.348 170 H CB 0.578 29.620 29.762 -1.199 0.000 1.449 170 H HN 0.064 nan 8.280 nan 0.000 0.544 171 F N 1.528 121.549 119.950 0.118 0.000 2.710 171 F HA 0.261 4.788 4.527 -0.000 0.000 0.345 171 F C -1.917 173.906 175.800 0.037 0.000 1.362 171 F CA -1.792 56.244 58.000 0.060 0.000 1.175 171 F CB 1.452 40.482 39.000 0.050 0.000 1.561 171 F HN -0.066 nan 8.300 nan 0.000 0.593 172 P HA -0.173 nan 4.420 nan 0.000 0.223 172 P C 0.540 177.894 177.300 0.090 0.000 1.144 172 P CA 1.313 64.462 63.100 0.082 0.000 0.783 172 P CB 0.271 31.991 31.700 0.034 0.000 0.771 173 E N -0.360 119.904 120.200 0.106 0.000 2.418 173 E HA 0.001 4.351 4.350 -0.000 0.000 0.197 173 E C 0.683 177.328 176.600 0.074 0.000 1.026 173 E CA 0.273 56.720 56.400 0.078 0.000 0.862 173 E CB -0.888 28.849 29.700 0.063 0.000 0.799 173 E HN 0.131 nan 8.360 nan 0.000 0.518 174 V N 1.791 121.763 119.914 0.097 0.000 2.383 174 V HA 0.190 4.310 4.120 -0.000 0.000 0.275 174 V C 0.199 176.344 176.094 0.085 0.000 1.036 174 V CA -0.589 61.758 62.300 0.079 0.000 0.889 174 V CB 1.406 33.279 31.823 0.083 0.000 0.985 174 V HN 0.064 nan 8.190 nan 0.000 0.459 175 S N 3.761 119.509 115.700 0.080 0.000 2.617 175 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 175 S C -0.172 174.471 174.600 0.072 0.000 1.292 175 S CA -0.522 57.723 58.200 0.075 0.000 1.010 175 S CB 1.687 64.933 63.200 0.077 0.000 0.944 175 S HN 0.477 nan 8.310 nan 0.000 0.536 176 V N 3.418 123.370 119.914 0.064 0.000 2.448 176 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 176 V C 0.021 176.147 176.094 0.053 0.000 1.025 176 V CA -0.597 61.738 62.300 0.059 0.000 0.859 176 V CB 0.863 32.720 31.823 0.055 0.000 0.988 176 V HN 0.812 nan 8.190 nan 0.000 0.431 177 I N 1.558 122.160 120.570 0.055 0.000 3.206 177 I HA 0.939 5.109 4.170 -0.000 0.000 0.313 177 I C -0.435 175.711 176.117 0.047 0.000 1.103 177 I CA -0.467 60.864 61.300 0.052 0.000 0.985 177 I CB 2.618 40.654 38.000 0.061 0.000 1.240 177 I HN 0.559 nan 8.210 nan 0.000 0.464 178 T N 0.316 114.897 114.554 0.045 0.000 2.812 178 T HA 0.867 5.217 4.350 -0.000 0.000 0.294 178 T C -0.697 174.032 174.700 0.047 0.000 1.159 178 T CA -0.144 61.981 62.100 0.042 0.000 1.008 178 T CB 1.786 70.676 68.868 0.037 0.000 1.289 178 T HN 1.326 nan 8.240 nan 0.000 0.514 179 G N -0.084 108.743 108.800 0.046 0.000 2.495 179 G HA2 0.775 4.735 3.960 -0.000 0.000 0.294 179 G HA3 0.775 4.735 3.960 -0.000 0.000 0.294 179 G C -0.945 173.986 174.900 0.052 0.000 1.397 179 G CA 0.058 45.191 45.100 0.056 0.000 0.790 179 G HN 1.839 nan 8.290 nan 0.000 0.486 180 A N -1.824 121.034 122.820 0.063 0.000 2.433 180 A HA 0.515 4.835 4.320 -0.000 0.000 0.685 180 A C 1.493 179.113 177.584 0.060 0.000 0.138 180 A CA 1.148 53.221 52.037 0.059 0.000 0.028 180 A CB -1.256 17.767 19.000 0.038 0.000 3.971 180 A HN 3.012 nan 8.150 nan 0.000 0.548 181 G N 0.646 109.480 108.800 0.056 0.000 2.184 181 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.264 181 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.264 181 G C 0.271 175.206 174.900 0.059 0.000 0.975 181 G CA 0.378 45.506 45.100 0.047 0.000 0.642 181 G HN 1.979 nan 8.290 nan 0.000 0.536 182 I N 1.840 122.446 120.570 0.060 0.000 2.664 182 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 182 I C 1.447 177.587 176.117 0.039 0.000 1.154 182 I CA 1.142 62.474 61.300 0.053 0.000 1.402 182 I CB 0.330 38.358 38.000 0.047 0.000 1.395 182 I HN 0.688 nan 8.210 nan 0.000 0.545 183 E N 3.932 124.154 120.200 0.037 0.000 2.541 183 E HA 0.121 4.471 4.350 -0.000 0.000 0.219 183 E C 0.166 176.773 176.600 0.011 0.000 0.922 183 E CA -0.251 56.161 56.400 0.020 0.000 1.095 183 E CB 0.648 30.360 29.700 0.019 0.000 1.112 183 E HN 0.524 nan 8.360 nan 0.000 0.516 184 S N -1.025 114.685 115.700 0.016 0.000 2.627 184 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 184 S C 1.111 175.713 174.600 0.003 0.000 1.127 184 S CA -0.395 57.809 58.200 0.006 0.000 0.863 184 S CB 1.186 64.392 63.200 0.010 0.000 1.121 184 S HN 0.065 nan 8.310 nan 0.000 0.479 185 G N 0.804 109.600 108.800 -0.006 0.000 2.442 185 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 185 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 185 G C 0.787 175.685 174.900 -0.003 0.000 1.141 185 G CA 1.110 46.204 45.100 -0.009 0.000 0.763 185 G HN 0.778 nan 8.290 nan 0.000 0.554 186 D N 0.954 121.354 120.400 -0.001 0.000 2.117 186 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 186 D C 2.044 178.345 176.300 0.003 0.000 0.987 186 D CA 0.946 54.945 54.000 -0.001 0.000 0.829 186 D CB -0.219 40.580 40.800 -0.002 0.000 0.961 186 D HN 0.195 nan 8.370 nan 0.000 0.460 187 D N 0.186 120.593 120.400 0.011 0.000 2.144 187 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 187 D C 2.287 178.598 176.300 0.018 0.000 0.984 187 D CA 0.415 54.428 54.000 0.020 0.000 0.834 187 D CB -0.143 40.679 40.800 0.038 0.000 0.955 187 D HN 0.118 nan 8.370 nan 0.000 0.465 188 V N 1.498 121.419 119.914 0.013 0.000 2.323 188 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 188 V C 2.599 178.698 176.094 0.008 0.000 1.041 188 V CA 1.648 63.955 62.300 0.012 0.000 1.025 188 V CB -0.863 30.964 31.823 0.007 0.000 0.656 188 V HN 0.165 nan 8.190 nan 0.000 0.451 189 A N 0.360 123.182 122.820 0.003 0.000 1.883 189 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 189 A C 2.454 180.039 177.584 0.001 0.000 1.186 189 A CA 2.479 54.517 52.037 0.001 0.000 0.624 189 A CB -0.999 18.000 19.000 -0.003 0.000 0.822 189 A HN 0.594 nan 8.150 nan 0.000 0.444 190 A N -0.266 122.553 122.820 -0.000 0.000 1.908 190 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 190 A C 2.528 180.114 177.584 0.003 0.000 1.181 190 A CA 2.409 54.444 52.037 -0.003 0.000 0.627 190 A CB -1.102 17.892 19.000 -0.010 0.000 0.818 190 A HN 1.156 nan 8.150 nan 0.000 0.445 191 A N -0.173 122.653 122.820 0.009 0.000 1.865 191 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 191 A C 2.197 179.789 177.584 0.015 0.000 1.191 191 A CA 1.600 53.647 52.037 0.016 0.000 0.623 191 A CB -0.698 18.316 19.000 0.022 0.000 0.826 191 A HN 0.487 nan 8.150 nan 0.000 0.444 192 L N -1.245 119.985 121.223 0.013 0.000 2.012 192 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 192 L C 2.835 179.711 176.870 0.010 0.000 1.073 192 L CA 1.671 56.518 54.840 0.013 0.000 0.748 192 L CB -0.519 41.546 42.059 0.010 0.000 0.891 192 L HN 0.353 nan 8.230 nan 0.000 0.431 193 R N -0.025 120.478 120.500 0.006 0.000 2.152 193 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 193 R C 1.967 178.270 176.300 0.004 0.000 1.117 193 R CA 0.910 57.012 56.100 0.003 0.000 0.981 193 R CB -0.240 30.060 30.300 -0.001 0.000 0.870 193 R HN 0.353 nan 8.270 nan 0.000 0.451 194 L N -0.549 120.677 121.223 0.006 0.000 2.599 194 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 194 L C 1.080 177.957 176.870 0.012 0.000 1.141 194 L CA 0.487 55.332 54.840 0.007 0.000 0.877 194 L CB 0.277 42.341 42.059 0.008 0.000 1.009 194 L HN 0.487 nan 8.230 nan 0.000 0.447 195 G N -1.033 107.775 108.800 0.014 0.000 2.184 195 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 195 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 195 G C 0.387 175.300 174.900 0.023 0.000 0.995 195 G CA 0.012 45.123 45.100 0.017 0.000 0.651 195 G HN 0.205 nan 8.290 nan 0.000 0.511 196 T N 0.628 115.196 114.554 0.024 0.000 2.899 196 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 196 T C 1.224 175.941 174.700 0.029 0.000 1.033 196 T CA -0.045 62.073 62.100 0.029 0.000 1.084 196 T CB 0.586 69.471 68.868 0.029 0.000 0.979 196 T HN 0.207 nan 8.240 nan 0.000 0.532 197 R N 1.515 122.036 120.500 0.035 0.000 2.586 197 R HA 0.390 4.730 4.340 -0.000 0.000 0.336 197 R C 0.557 176.879 176.300 0.036 0.000 1.060 197 R CA -0.267 55.854 56.100 0.035 0.000 1.079 197 R CB 0.636 30.961 30.300 0.042 0.000 1.317 197 R HN 0.817 nan 8.270 nan 0.000 0.568 198 G N -0.437 108.383 108.800 0.034 0.000 2.341 198 G HA2 0.191 4.151 3.960 -0.000 0.000 0.293 198 G HA3 0.191 4.151 3.960 -0.000 0.000 0.293 198 G C -1.848 173.074 174.900 0.037 0.000 1.298 198 G CA -0.629 44.491 45.100 0.034 0.000 0.868 198 G HN -0.056 nan 8.290 nan 0.000 0.540 199 V N -0.263 119.673 119.914 0.036 0.000 3.049 199 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 199 V C -1.260 174.863 176.094 0.049 0.000 1.148 199 V CA -0.765 61.560 62.300 0.041 0.000 0.990 199 V CB 2.067 33.910 31.823 0.033 0.000 1.039 199 V HN 1.191 nan 8.190 nan 0.000 0.430 200 L N 5.624 126.883 121.223 0.061 0.000 2.381 200 L HA 0.920 5.260 4.340 -0.000 0.000 0.274 200 L C -1.181 175.741 176.870 0.086 0.000 0.988 200 L CA -0.186 54.701 54.840 0.078 0.000 0.824 200 L CB 1.437 43.555 42.059 0.098 0.000 1.263 200 L HN 0.625 nan 8.230 nan 0.000 0.410 201 L N 3.311 124.588 121.223 0.090 0.000 2.479 201 L HA 1.103 5.443 4.340 -0.000 0.000 0.255 201 L C -0.368 176.575 176.870 0.122 0.000 1.026 201 L CA 0.222 55.119 54.840 0.096 0.000 0.842 201 L CB 1.339 43.438 42.059 0.067 0.000 1.444 201 L HN 0.537 nan 8.230 nan 0.000 0.409 202 A N 0.166 123.064 122.820 0.129 0.000 1.807 202 A HA 0.363 4.683 4.320 -0.000 0.000 0.178 202 A C 1.592 179.222 177.584 0.078 0.000 2.008 202 A CA 0.809 52.947 52.037 0.169 0.000 1.178 202 A CB -0.686 18.474 19.000 0.268 0.000 0.966 202 A HN 0.758 nan 8.150 nan 0.000 0.653 203 S N 1.177 116.910 115.700 0.056 0.000 2.401 203 S HA -0.304 4.166 4.470 -0.000 0.000 0.236 203 S C 2.240 176.777 174.600 -0.105 0.000 1.058 203 S CA 2.404 60.547 58.200 -0.094 0.000 1.151 203 S CB -0.902 62.277 63.200 -0.034 0.000 1.049 203 S HN 1.137 nan 8.310 nan 0.000 0.432 204 A N 1.401 124.195 122.820 -0.043 0.000 1.927 204 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 204 A C 2.347 179.897 177.584 -0.057 0.000 1.185 204 A CA 2.340 54.352 52.037 -0.043 0.000 0.639 204 A CB -1.178 17.813 19.000 -0.014 0.000 0.820 204 A HN 0.629 nan 8.150 nan 0.000 0.451 205 A N -1.143 121.650 122.820 -0.046 0.000 1.861 205 A HA 0.162 4.482 4.320 -0.000 0.000 0.212 205 A C 2.186 179.703 177.584 -0.111 0.000 1.199 205 A CA 1.343 53.346 52.037 -0.056 0.000 0.613 205 A CB -0.891 18.101 19.000 -0.013 0.000 0.846 205 A HN 0.404 nan 8.150 nan 0.000 0.446 206 V N 0.355 120.182 119.914 -0.145 0.000 2.392 206 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 206 V C 1.959 177.900 176.094 -0.255 0.000 1.059 206 V CA 2.284 64.440 62.300 -0.240 0.000 1.051 206 V CB -0.609 31.060 31.823 -0.258 0.000 0.658 206 V HN 0.518 nan 8.190 nan 0.000 0.455 207 K N -0.178 120.075 120.400 -0.245 0.000 2.397 207 K HA 0.388 4.708 4.320 -0.000 0.000 0.202 207 K C 0.612 177.132 176.600 -0.133 0.000 1.022 207 K CA 0.070 56.230 56.287 -0.212 0.000 1.141 207 K CB 0.514 32.866 32.500 -0.247 0.000 0.857 207 K HN 0.431 nan 8.250 nan 0.000 0.514 208 A N 1.480 124.233 122.820 -0.110 0.000 2.462 208 A HA 0.059 4.379 4.320 -0.000 0.000 0.243 208 A C 0.743 178.290 177.584 -0.062 0.000 1.076 208 A CA -0.047 51.946 52.037 -0.074 0.000 0.773 208 A CB 0.428 19.391 19.000 -0.062 0.000 1.010 208 A HN 0.213 nan 8.150 nan 0.000 0.493 209 K N 0.213 120.587 120.400 -0.045 0.000 2.097 209 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 209 K C -0.134 176.453 176.600 -0.021 0.000 1.050 209 K CA 1.309 57.575 56.287 -0.034 0.000 0.938 209 K CB 0.191 32.676 32.500 -0.025 0.000 0.718 209 K HN 0.704 nan 8.250 nan 0.000 0.442 210 D N -0.157 120.235 120.400 -0.013 0.000 2.412 210 D HA 0.167 4.807 4.640 -0.000 0.000 0.276 210 D C -2.250 174.059 176.300 0.014 0.000 1.196 210 D CA -2.450 51.558 54.000 0.014 0.000 0.905 210 D CB 1.315 42.133 40.800 0.030 0.000 1.081 210 D HN -0.218 nan 8.370 nan 0.000 0.502 211 P HA -0.227 nan 4.420 nan 0.000 0.217 211 P C 1.243 178.557 177.300 0.023 0.000 1.162 211 P CA 1.160 64.259 63.100 -0.003 0.000 0.901 211 P CB -0.000 31.693 31.700 -0.011 0.000 0.793 212 Y N 0.556 120.841 120.300 -0.025 0.000 2.081 212 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 212 Y C 2.392 178.284 175.900 -0.012 0.000 1.163 212 Y CA 2.011 60.102 58.100 -0.015 0.000 1.135 212 Y CB -1.209 37.244 38.460 -0.012 0.000 0.970 212 Y HN -0.112 nan 8.280 nan 0.000 0.498 213 A N 0.087 122.853 122.820 -0.089 0.000 1.908 213 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 213 A C 2.197 179.679 177.584 -0.170 0.000 1.181 213 A CA 2.181 54.122 52.037 -0.159 0.000 0.627 213 A CB -0.783 18.220 19.000 0.004 0.000 0.818 213 A HN 0.449 nan 8.150 nan 0.000 0.445 214 K N 0.191 120.529 120.400 -0.104 0.000 2.057 214 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 214 K C 1.604 178.141 176.600 -0.106 0.000 1.049 214 K CA 1.616 57.852 56.287 -0.085 0.000 0.931 214 K CB -0.557 31.908 32.500 -0.058 0.000 0.714 214 K HN 0.514 nan 8.250 nan 0.000 0.440 215 I N -0.114 120.379 120.570 -0.128 0.000 2.286 215 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 215 I C 1.981 178.001 176.117 -0.162 0.000 1.115 215 I CA 0.756 61.986 61.300 -0.116 0.000 1.392 215 I CB -0.170 37.777 38.000 -0.088 0.000 1.065 215 I HN -0.064 nan 8.210 nan 0.000 0.418 216 V N 0.760 120.502 119.914 -0.287 0.000 2.343 216 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 216 V C 2.536 178.540 176.094 -0.151 0.000 1.051 216 V CA 2.101 64.238 62.300 -0.272 0.000 1.036 216 V CB -0.628 30.944 31.823 -0.418 0.000 0.654 216 V HN 0.508 nan 8.190 nan 0.000 0.451 217 E N 0.029 120.151 120.200 -0.130 0.000 2.077 217 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 217 E C 2.211 178.778 176.600 -0.056 0.000 0.989 217 E CA 1.520 57.874 56.400 -0.078 0.000 0.800 217 E CB -0.100 29.563 29.700 -0.062 0.000 0.746 217 E HN 0.584 nan 8.360 nan 0.000 0.452 218 L N 0.143 121.332 121.223 -0.056 0.000 2.072 218 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 218 L C 2.602 179.454 176.870 -0.030 0.000 1.079 218 L CA 1.098 55.918 54.840 -0.034 0.000 0.752 218 L CB -0.294 41.749 42.059 -0.027 0.000 0.906 218 L HN 0.152 nan 8.230 nan 0.000 0.436 219 A N -0.583 122.210 122.820 -0.044 0.000 2.072 219 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 219 A C 2.291 179.857 177.584 -0.031 0.000 1.156 219 A CA 0.840 52.856 52.037 -0.035 0.000 0.701 219 A CB -0.268 18.707 19.000 -0.042 0.000 0.816 219 A HN 0.249 nan 8.150 nan 0.000 0.458 220 K N 0.123 120.500 120.400 -0.039 0.000 2.089 220 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 220 K C -1.083 175.506 176.600 -0.018 0.000 1.048 220 K CA 1.945 58.214 56.287 -0.030 0.000 0.926 220 K CB -0.761 31.718 32.500 -0.034 0.000 0.714 220 K HN 0.318 nan 8.250 nan 0.000 0.448 221 P HA -0.149 nan 4.420 nan 0.000 0.222 221 P C 0.814 178.111 177.300 -0.005 0.000 1.147 221 P CA 0.899 63.994 63.100 -0.008 0.000 0.790 221 P CB 0.092 31.789 31.700 -0.006 0.000 0.780 222 L N -0.844 120.375 121.223 -0.006 0.000 2.217 222 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 222 L C 2.189 179.058 176.870 -0.002 0.000 1.107 222 L CA 2.111 56.950 54.840 -0.002 0.000 0.783 222 L CB -1.252 40.805 42.059 -0.004 0.000 0.919 222 L HN 0.181 nan 8.230 nan 0.000 0.442 223 S N -1.118 114.579 115.700 -0.004 0.000 2.446 223 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 223 S C 1.124 175.724 174.600 -0.001 0.000 1.016 223 S CA 0.061 58.260 58.200 -0.002 0.000 0.943 223 S CB -0.234 62.964 63.200 -0.003 0.000 0.786 223 S HN 0.395 nan 8.310 nan 0.000 0.508 224 E N 1.246 121.444 120.200 -0.002 0.000 2.545 224 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 224 E C -0.509 176.091 176.600 0.000 0.000 1.508 224 E CA -0.082 56.317 56.400 -0.001 0.000 1.774 224 E CB -0.204 29.494 29.700 -0.003 0.000 1.460 224 E HN 0.499 nan 8.360 nan 0.000 0.449 225 L N -1.320 119.904 121.223 0.002 0.000 2.446 225 L HA 0.100 4.440 4.340 -0.000 0.000 0.328 225 L C -0.808 176.065 176.870 0.005 0.000 1.164 225 L CA 0.008 54.850 54.840 0.004 0.000 0.919 225 L CB -0.653 41.408 42.059 0.004 0.000 1.091 225 L HN 0.199 nan 8.230 nan 0.000 0.552 226 R N 0.000 120.503 120.500 0.005 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535