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 3cwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.173 0.000 1.302 2 Y N 3.912 124.247 120.300 0.058 0.000 2.357 2 Y HA 0.561 5.114 4.550 0.005 0.000 0.340 2 Y C 0.620 176.544 175.900 0.039 0.000 1.260 2 Y CA 1.063 59.191 58.100 0.046 0.000 1.425 2 Y CB 0.750 39.233 38.460 0.038 0.000 1.326 2 Y HN 0.397 nan 8.280 nan 0.000 0.580 3 T N 0.863 115.523 114.554 0.177 0.000 2.916 3 T HA 0.753 5.106 4.350 0.005 0.000 0.298 3 T C -1.207 173.507 174.700 0.025 0.000 1.031 3 T CA -0.927 61.181 62.100 0.013 0.000 0.993 3 T CB 0.838 69.662 68.868 -0.073 0.000 1.045 3 T HN 0.513 nan 8.240 nan 0.000 0.454 4 L N 3.207 124.428 121.223 -0.003 0.000 2.386 4 L HA 0.582 4.925 4.340 0.005 0.000 0.271 4 L C -0.319 176.587 176.870 0.059 0.000 0.993 4 L CA -1.106 53.768 54.840 0.058 0.000 0.819 4 L CB 2.136 44.264 42.059 0.115 0.000 1.294 4 L HN 0.923 nan 8.230 nan 0.000 0.414 5 N N 0.604 119.348 118.700 0.073 0.000 2.485 5 N HA 0.684 5.427 4.740 0.005 0.000 0.280 5 N C -1.085 174.557 175.510 0.219 0.000 1.205 5 N CA -0.652 52.434 53.050 0.060 0.000 0.959 5 N CB 1.307 39.801 38.487 0.012 0.000 1.206 5 N HN 0.522 nan 8.380 nan 0.000 0.545 6 W N -1.355 120.008 121.300 0.105 0.000 3.047 6 W HA 0.518 5.180 4.660 0.004 0.000 0.341 6 W C -1.445 175.051 176.519 -0.038 0.000 1.225 6 W CA -1.092 56.301 57.345 0.080 0.000 1.150 6 W CB 0.707 30.269 29.460 0.169 0.000 1.470 6 W HN 0.676 nan 8.180 nan 0.000 0.578 7 Q N 2.609 122.646 119.800 0.395 0.000 2.303 7 Q HA 0.562 4.905 4.340 0.005 0.000 0.257 7 Q C -2.548 173.687 176.000 0.392 0.000 0.941 7 Q CA -1.910 53.985 55.803 0.154 0.000 0.931 7 Q CB 1.682 30.456 28.738 0.060 0.000 1.215 7 Q HN 0.180 nan 8.270 nan 0.000 0.437 8 P HA 0.224 nan 4.420 nan 0.000 0.274 8 P C -2.592 174.788 177.300 0.133 0.000 1.237 8 P CA -1.040 62.258 63.100 0.331 0.000 0.793 8 P CB 0.324 32.158 31.700 0.222 0.000 0.977 9 P HA 0.233 nan 4.420 nan 0.000 0.284 9 P C -1.721 175.628 177.300 0.081 0.000 1.258 9 P CA -0.237 62.956 63.100 0.156 0.000 0.824 9 P CB 0.735 32.477 31.700 0.071 0.000 1.038 10 Y N 1.047 121.319 120.300 -0.048 0.000 2.338 10 Y HA 0.251 4.803 4.550 0.004 0.000 0.333 10 Y C -0.289 175.400 175.900 -0.350 0.000 0.968 10 Y CA -0.887 56.952 58.100 -0.435 0.000 1.123 10 Y CB 1.295 39.103 38.460 -1.087 0.000 1.165 10 Y HN 0.262 nan 8.280 nan 0.000 0.452 11 D N 5.330 125.593 120.400 -0.228 0.000 2.558 11 D HA 0.003 4.646 4.640 0.005 0.000 0.221 11 D C 0.340 176.676 176.300 0.060 0.000 1.143 11 D CA 0.038 54.019 54.000 -0.032 0.000 1.010 11 D CB 0.011 40.759 40.800 -0.086 0.000 1.068 11 D HN 0.777 nan 8.370 nan 0.000 0.511 12 W N 1.492 122.945 121.300 0.255 0.000 2.374 12 W HA -0.161 4.501 4.660 0.004 0.000 0.288 12 W C 2.519 179.120 176.519 0.136 0.000 1.218 12 W CA 0.338 57.782 57.345 0.164 0.000 1.245 12 W CB -0.027 29.421 29.460 -0.020 0.000 1.126 12 W HN 0.288 nan 8.180 nan 0.000 0.545 13 S N -1.100 114.796 115.700 0.328 0.000 2.382 13 S HA -0.238 4.235 4.470 0.005 0.000 0.228 13 S C 1.257 175.978 174.600 0.202 0.000 1.027 13 S CA 1.443 59.786 58.200 0.238 0.000 0.991 13 S CB -0.756 62.565 63.200 0.202 0.000 0.823 13 S HN 0.499 nan 8.310 nan 0.000 0.469 14 W N 1.703 123.020 121.300 0.028 0.000 2.407 14 W HA -0.035 4.629 4.660 0.006 0.000 0.305 14 W C 2.195 178.689 176.519 -0.042 0.000 1.196 14 W CA 1.263 58.580 57.345 -0.046 0.000 1.311 14 W CB -0.409 28.954 29.460 -0.161 0.000 1.135 14 W HN 0.226 nan 8.180 nan 0.000 0.514 15 M N 0.612 120.248 119.600 0.059 0.000 2.065 15 M HA -0.176 4.307 4.480 0.005 0.000 0.259 15 M C 1.970 178.254 176.300 -0.025 0.000 1.069 15 M CA 2.006 57.249 55.300 -0.094 0.000 1.110 15 M CB -1.178 31.442 32.600 0.033 0.000 1.328 15 M HN 0.126 nan 8.290 nan 0.000 0.405 16 L N -0.981 120.331 121.223 0.148 0.000 2.141 16 L HA -0.053 4.290 4.340 0.005 0.000 0.209 16 L C 2.434 179.341 176.870 0.062 0.000 1.094 16 L CA 1.045 55.988 54.840 0.172 0.000 0.763 16 L CB -1.467 40.727 42.059 0.224 0.000 0.908 16 L HN 0.543 nan 8.230 nan 0.000 0.437 17 G N -0.188 108.600 108.800 -0.019 0.000 2.402 17 G HA2 -0.314 3.649 3.960 0.005 0.000 0.216 17 G HA3 -0.314 3.649 3.960 0.005 0.000 0.216 17 G C 1.474 176.300 174.900 -0.123 0.000 1.162 17 G CA 0.483 45.546 45.100 -0.062 0.000 0.777 17 G HN 0.287 nan 8.290 nan 0.000 0.539 18 F N 1.361 121.022 119.950 -0.483 0.000 2.102 18 F HA 0.022 4.551 4.527 0.004 0.000 0.298 18 F C 2.421 178.065 175.800 -0.260 0.000 1.105 18 F CA 1.281 58.974 58.000 -0.511 0.000 1.239 18 F CB -0.246 38.152 39.000 -1.005 0.000 0.991 18 F HN 0.037 nan 8.300 nan 0.000 0.474 19 L N -0.131 121.174 121.223 0.138 0.000 2.141 19 L HA -0.136 4.207 4.340 0.005 0.000 0.209 19 L C 2.762 179.671 176.870 0.066 0.000 1.094 19 L CA 0.973 55.886 54.840 0.122 0.000 0.763 19 L CB -1.228 40.898 42.059 0.112 0.000 0.908 19 L HN 0.256 nan 8.230 nan 0.000 0.437 20 A N 0.222 123.068 122.820 0.043 0.000 1.933 20 A HA -0.119 4.204 4.320 0.005 0.000 0.218 20 A C 2.529 180.098 177.584 -0.025 0.000 1.175 20 A CA 1.609 53.663 52.037 0.030 0.000 0.628 20 A CB -0.555 18.459 19.000 0.023 0.000 0.814 20 A HN 0.383 nan 8.150 nan 0.000 0.444 21 A N -0.274 122.491 122.820 -0.091 0.000 1.969 21 A HA -0.069 4.253 4.320 0.005 0.000 0.218 21 A C 2.069 179.579 177.584 -0.123 0.000 1.169 21 A CA 1.267 53.232 52.037 -0.120 0.000 0.635 21 A CB -0.273 18.618 19.000 -0.182 0.000 0.810 21 A HN 0.528 nan 8.150 nan 0.000 0.445 22 R N -0.328 120.086 120.500 -0.144 0.000 2.359 22 R HA 0.387 4.730 4.340 0.005 0.000 0.231 22 R C 0.544 176.845 176.300 0.002 0.000 0.913 22 R CA 0.252 56.294 56.100 -0.097 0.000 1.075 22 R CB 0.044 30.247 30.300 -0.162 0.000 1.087 22 R HN 0.402 nan 8.270 nan 0.000 0.515 23 A N 1.050 123.886 122.820 0.027 0.000 2.498 23 A HA 0.223 4.546 4.320 0.005 0.000 0.239 23 A C 0.158 177.784 177.584 0.071 0.000 1.068 23 A CA -0.045 52.038 52.037 0.076 0.000 0.766 23 A CB 0.527 19.570 19.000 0.071 0.000 1.003 23 A HN 0.057 nan 8.150 nan 0.000 0.497 24 V N 3.319 123.296 119.914 0.106 0.000 2.328 24 V HA 0.182 4.305 4.120 0.005 0.000 0.278 24 V C 0.411 176.558 176.094 0.088 0.000 1.021 24 V CA -0.467 61.897 62.300 0.106 0.000 0.838 24 V CB 0.969 32.896 31.823 0.174 0.000 0.999 24 V HN 0.961 nan 8.190 nan 0.000 0.447 25 S N 3.972 119.703 115.700 0.051 0.000 2.642 25 S HA 0.053 4.526 4.470 0.005 0.000 0.308 25 S C 1.234 175.859 174.600 0.041 0.000 1.255 25 S CA 0.629 58.847 58.200 0.030 0.000 1.057 25 S CB 0.284 63.489 63.200 0.009 0.000 0.785 25 S HN 1.102 nan 8.310 nan 0.000 0.500 26 S N 0.113 115.829 115.700 0.027 0.000 2.361 26 S HA -0.181 4.292 4.470 0.005 0.000 0.247 26 S C 1.067 175.780 174.600 0.187 0.000 1.218 26 S CA 1.090 59.313 58.200 0.039 0.000 1.502 26 S CB -1.263 61.955 63.200 0.031 0.000 1.893 26 S HN 0.557 nan 8.310 nan 0.000 0.610 27 V N 0.760 120.791 119.914 0.195 0.000 2.690 27 V HA 0.204 4.327 4.120 0.005 0.000 0.240 27 V C 0.818 177.054 176.094 0.237 0.000 1.078 27 V CA 1.183 63.628 62.300 0.243 0.000 1.102 27 V CB 0.110 32.075 31.823 0.236 0.000 0.800 27 V HN 0.507 nan 8.190 nan 0.000 0.479 28 E N -0.770 119.534 120.200 0.174 0.000 2.336 28 E HA 0.610 4.963 4.350 0.005 0.000 0.267 28 E C -1.204 175.429 176.600 0.055 0.000 0.906 28 E CA -0.463 55.977 56.400 0.067 0.000 0.781 28 E CB 2.221 31.950 29.700 0.047 0.000 1.261 28 E HN 0.058 nan 8.360 nan 0.000 0.436 29 T N 0.939 115.451 114.554 -0.070 0.000 2.937 29 T HA 0.375 4.728 4.350 0.005 0.000 0.297 29 T C -1.204 173.359 174.700 -0.229 0.000 0.991 29 T CA -0.584 61.468 62.100 -0.079 0.000 0.990 29 T CB 1.059 69.938 68.868 0.018 0.000 0.991 29 T HN 0.184 nan 8.240 nan 0.000 0.440 30 V N 2.514 122.341 119.914 -0.144 0.000 2.483 30 V HA 0.896 5.019 4.120 0.005 0.000 0.297 30 V C 0.146 176.138 176.094 -0.169 0.000 1.027 30 V CA -0.764 61.465 62.300 -0.118 0.000 0.855 30 V CB 1.210 33.090 31.823 0.094 0.000 0.995 30 V HN 1.062 nan 8.190 nan 0.000 0.424 31 A N 2.641 125.266 122.820 -0.327 0.000 2.392 31 A HA 0.713 5.036 4.320 0.005 0.000 0.283 31 A C 0.638 178.194 177.584 -0.045 0.000 1.197 31 A CA -0.400 51.524 52.037 -0.188 0.000 0.895 31 A CB 0.829 19.691 19.000 -0.230 0.000 1.400 31 A HN 0.655 nan 8.150 nan 0.000 0.461 32 D N 0.062 120.487 120.400 0.041 0.000 2.178 32 D HA -0.083 4.560 4.640 0.005 0.000 0.202 32 D C 1.851 178.209 176.300 0.096 0.000 0.974 32 D CA 2.189 56.236 54.000 0.078 0.000 0.841 32 D CB 0.060 40.909 40.800 0.082 0.000 0.953 32 D HN 0.507 nan 8.370 nan 0.000 0.478 33 S N -1.570 114.212 115.700 0.138 0.000 2.540 33 S HA 0.142 4.615 4.470 0.005 0.000 0.222 33 S C 0.156 174.858 174.600 0.171 0.000 1.008 33 S CA -0.642 57.632 58.200 0.124 0.000 0.939 33 S CB 0.095 63.368 63.200 0.120 0.000 0.865 33 S HN 0.296 nan 8.310 nan 0.000 0.499 34 Y N -1.260 119.042 120.300 0.004 0.000 2.638 34 Y HA 0.764 5.316 4.550 0.004 0.000 0.335 34 Y C -1.671 174.315 175.900 0.144 0.000 1.155 34 Y CA -2.515 55.597 58.100 0.019 0.000 1.046 34 Y CB 0.466 38.931 38.460 0.007 0.000 1.303 34 Y HN 0.062 nan 8.280 nan 0.000 0.460 35 Y N 1.764 122.082 120.300 0.031 0.000 2.425 35 Y HA 0.899 5.451 4.550 0.004 0.000 0.344 35 Y C -1.296 174.699 175.900 0.158 0.000 0.969 35 Y CA -0.807 57.321 58.100 0.047 0.000 1.052 35 Y CB 1.840 40.468 38.460 0.279 0.000 1.215 35 Y HN 1.126 nan 8.280 nan 0.000 0.451 36 A N 6.395 128.863 122.820 -0.587 0.000 2.547 36 A HA 0.917 5.240 4.320 0.005 0.000 0.297 36 A C -1.489 175.786 177.584 -0.513 0.000 1.056 36 A CA -0.890 50.953 52.037 -0.323 0.000 0.688 36 A CB 1.744 20.778 19.000 0.057 0.000 1.282 36 A HN 0.962 nan 8.150 nan 0.000 0.400 37 R N -0.308 119.932 120.500 -0.434 0.000 2.741 37 R HA 0.731 5.074 4.340 0.005 0.000 0.274 37 R C -0.451 175.540 176.300 -0.515 0.000 1.029 37 R CA -0.167 55.686 56.100 -0.413 0.000 0.880 37 R CB 0.791 30.968 30.300 -0.206 0.000 1.264 37 R HN 1.067 nan 8.270 nan 0.000 0.465 38 S N 0.543 115.996 115.700 -0.412 0.000 2.603 38 S HA 0.579 5.052 4.470 0.005 0.000 0.268 38 S C -0.244 174.290 174.600 -0.110 0.000 1.317 38 S CA -0.644 57.374 58.200 -0.302 0.000 1.012 38 S CB 1.031 64.178 63.200 -0.089 0.000 0.926 38 S HN 0.527 nan 8.310 nan 0.000 0.539 39 L N 1.030 122.211 121.223 -0.070 0.000 2.543 39 L HA 0.732 5.075 4.340 0.005 0.000 0.265 39 L C -0.890 176.005 176.870 0.042 0.000 0.945 39 L CA -0.287 54.553 54.840 0.002 0.000 0.869 39 L CB 1.575 43.627 42.059 -0.012 0.000 1.294 39 L HN 1.100 nan 8.230 nan 0.000 0.405 40 A N 4.274 127.140 122.820 0.076 0.000 2.343 40 A HA 0.866 5.189 4.320 0.005 0.000 0.316 40 A C -1.477 176.168 177.584 0.101 0.000 1.104 40 A CA -0.520 51.575 52.037 0.095 0.000 0.768 40 A CB 1.758 20.819 19.000 0.102 0.000 1.213 40 A HN 0.568 nan 8.150 nan 0.000 0.456 41 V N 3.043 123.035 119.914 0.129 0.000 2.385 41 V HA 0.628 4.751 4.120 0.005 0.000 0.277 41 V C 0.901 177.099 176.094 0.173 0.000 1.012 41 V CA 0.438 62.820 62.300 0.136 0.000 0.832 41 V CB -0.032 31.868 31.823 0.129 0.000 1.028 41 V HN 2.191 nan 8.190 nan 0.000 0.436 42 G N 4.531 113.390 108.800 0.098 0.000 2.531 42 G HA2 -0.218 3.745 3.960 0.005 0.000 0.274 42 G HA3 -0.218 3.745 3.960 0.005 0.000 0.274 42 G C 0.433 175.320 174.900 -0.022 0.000 1.159 42 G CA 0.445 45.571 45.100 0.043 0.000 0.969 42 G HN 0.554 nan 8.290 nan 0.000 0.554 43 E N 0.487 120.584 120.200 -0.170 0.000 2.479 43 E HA 0.209 4.562 4.350 0.005 0.000 0.193 43 E C 0.031 176.482 176.600 -0.249 0.000 1.049 43 E CA 0.135 56.406 56.400 -0.214 0.000 0.870 43 E CB 0.124 29.662 29.700 -0.270 0.000 0.944 43 E HN 0.442 nan 8.360 nan 0.000 0.492 44 Y N 0.914 121.236 120.300 0.036 0.000 2.335 44 Y HA 0.321 4.887 4.550 0.026 0.000 0.331 44 Y C 0.771 176.696 175.900 0.042 0.000 1.094 44 Y CA -0.005 58.119 58.100 0.039 0.000 1.253 44 Y CB 0.740 39.220 38.460 0.033 0.000 1.203 44 Y HN -0.287 nan 8.280 nan 0.000 0.508 45 R N 1.065 121.681 120.500 0.193 0.000 2.771 45 R HA 0.819 5.162 4.340 0.005 0.000 0.274 45 R C -0.334 176.037 176.300 0.119 0.000 0.987 45 R CA -0.734 55.443 56.100 0.129 0.000 0.908 45 R CB 2.511 32.874 30.300 0.105 0.000 1.213 45 R HN 0.891 nan 8.270 nan 0.000 0.468 46 G N 0.136 108.965 108.800 0.048 0.000 2.335 46 G HA2 0.339 4.302 3.960 0.005 0.000 0.291 46 G HA3 0.339 4.302 3.960 0.005 0.000 0.291 46 G C -1.904 172.846 174.900 -0.250 0.000 1.261 46 G CA -0.535 44.551 45.100 -0.024 0.000 0.871 46 G HN 0.352 nan 8.290 nan 0.000 0.491 47 V N -0.154 119.497 119.914 -0.439 0.000 2.628 47 V HA 0.713 4.836 4.120 0.005 0.000 0.306 47 V C -0.201 175.710 176.094 -0.305 0.000 1.045 47 V CA -0.668 61.277 62.300 -0.592 0.000 0.905 47 V CB 1.692 32.887 31.823 -1.047 0.000 0.997 47 V HN 0.706 nan 8.190 nan 0.000 0.436 48 V N 2.770 122.544 119.914 -0.233 0.000 2.555 48 V HA 0.627 4.750 4.120 0.005 0.000 0.302 48 V C -0.040 176.042 176.094 -0.020 0.000 1.038 48 V CA -0.339 61.923 62.300 -0.063 0.000 0.887 48 V CB 2.041 33.874 31.823 0.018 0.000 0.991 48 V HN 0.955 nan 8.190 nan 0.000 0.434 49 T N 3.537 118.128 114.554 0.063 0.000 2.848 49 T HA 0.746 5.098 4.350 0.005 0.000 0.285 49 T C -0.322 174.486 174.700 0.180 0.000 0.995 49 T CA -0.375 61.802 62.100 0.128 0.000 0.970 49 T CB 1.686 70.610 68.868 0.094 0.000 0.976 49 T HN 0.961 nan 8.240 nan 0.000 0.441 50 A N 3.696 126.665 122.820 0.248 0.000 2.319 50 A HA 0.820 5.142 4.320 0.005 0.000 0.310 50 A C -0.633 177.003 177.584 0.086 0.000 1.152 50 A CA -0.683 51.463 52.037 0.182 0.000 0.783 50 A CB 0.423 19.586 19.000 0.271 0.000 1.184 50 A HN 0.871 nan 8.150 nan 0.000 0.474 51 I N 4.881 125.462 120.570 0.019 0.000 2.411 51 I HA 0.332 4.505 4.170 0.005 0.000 0.284 51 I C -2.345 173.684 176.117 -0.147 0.000 1.012 51 I CA -2.174 59.104 61.300 -0.036 0.000 1.119 51 I CB 2.618 40.626 38.000 0.012 0.000 1.261 51 I HN 0.435 nan 8.210 nan 0.000 0.448 52 P HA 0.115 nan 4.420 nan 0.000 0.287 52 P C -1.098 176.063 177.300 -0.232 0.000 1.294 52 P CA -0.158 62.559 63.100 -0.640 0.000 0.776 52 P CB 1.396 31.945 31.700 -1.918 0.000 0.889 53 D N 4.563 124.970 120.400 0.012 0.000 2.485 53 D HA 0.106 4.749 4.640 0.005 0.000 0.221 53 D C 1.434 177.784 176.300 0.082 0.000 1.112 53 D CA -0.635 53.402 54.000 0.062 0.000 0.911 53 D CB 0.179 41.083 40.800 0.172 0.000 1.019 53 D HN 0.019 nan 8.370 nan 0.000 0.516 54 I N 2.679 123.347 120.570 0.163 0.000 2.118 54 I HA -0.300 3.872 4.170 0.005 0.000 0.241 54 I C 2.355 178.538 176.117 0.111 0.000 1.070 54 I CA 1.238 62.713 61.300 0.292 0.000 1.327 54 I CB -1.610 36.546 38.000 0.259 0.000 1.034 54 I HN 0.452 nan 8.210 nan 0.000 0.405 55 A N 1.307 124.149 122.820 0.036 0.000 1.894 55 A HA -0.250 4.072 4.320 0.005 0.000 0.220 55 A C 2.246 179.737 177.584 -0.155 0.000 1.237 55 A CA 2.149 54.169 52.037 -0.029 0.000 0.660 55 A CB -0.820 18.159 19.000 -0.034 0.000 0.835 55 A HN 0.482 nan 8.150 nan 0.000 0.461 56 R N -0.547 119.807 120.500 -0.244 0.000 2.480 56 R HA 0.137 4.480 4.340 0.005 0.000 0.277 56 R C -0.141 175.639 176.300 -0.867 0.000 1.008 56 R CA 0.409 56.209 56.100 -0.500 0.000 1.090 56 R CB -0.321 29.792 30.300 -0.312 0.000 1.234 56 R HN 0.929 nan 8.270 nan 0.000 0.549 57 H N -1.570 117.167 119.070 -0.555 0.000 2.207 57 H HA -0.219 4.340 4.556 0.005 0.000 0.325 57 H C -0.678 173.621 175.328 -1.716 0.000 0.959 57 H CA 1.012 56.170 56.048 -1.483 0.000 1.085 57 H CB -1.984 27.084 29.762 -1.156 0.000 1.582 57 H HN 0.108 nan 8.280 nan 0.000 0.361 58 T N -0.301 113.660 114.554 -0.988 0.000 2.901 58 T HA 0.609 4.962 4.350 0.005 0.000 0.293 58 T C -1.049 173.565 174.700 -0.144 0.000 1.084 58 T CA -0.927 60.895 62.100 -0.463 0.000 1.008 58 T CB 1.405 70.025 68.868 -0.413 0.000 1.170 58 T HN 0.433 nan 8.240 nan 0.000 0.509 59 L N 2.974 124.127 121.223 -0.117 0.000 2.376 59 L HA 0.583 4.925 4.340 0.005 0.000 0.275 59 L C -1.288 175.423 176.870 -0.265 0.000 0.987 59 L CA -0.304 54.473 54.840 -0.104 0.000 0.828 59 L CB 1.234 43.324 42.059 0.052 0.000 1.249 59 L HN 0.811 nan 8.230 nan 0.000 0.409 60 H N 5.805 124.861 119.070 -0.023 0.000 2.604 60 H HA 0.545 5.104 4.556 0.004 0.000 0.306 60 H C -0.531 174.822 175.328 0.041 0.000 1.075 60 H CA -0.327 55.725 56.048 0.008 0.000 1.357 60 H CB 0.955 30.700 29.762 -0.027 0.000 1.426 60 H HN 0.372 nan 8.280 nan 0.000 0.470 61 I N 3.013 123.691 120.570 0.181 0.000 2.362 61 I HA 0.170 4.343 4.170 0.005 0.000 0.289 61 I C 0.017 176.263 176.117 0.214 0.000 0.994 61 I CA -0.556 60.857 61.300 0.189 0.000 1.158 61 I CB 1.188 39.300 38.000 0.186 0.000 1.315 61 I HN 0.651 nan 8.210 nan 0.000 0.451 62 N N 6.917 125.714 118.700 0.162 0.000 2.361 62 N HA 0.661 5.404 4.740 0.005 0.000 0.302 62 N C -1.630 173.956 175.510 0.127 0.000 1.074 62 N CA -0.420 52.714 53.050 0.140 0.000 0.850 62 N CB 1.563 40.098 38.487 0.081 0.000 1.228 62 N HN 0.494 nan 8.380 nan 0.000 0.491 63 L N 1.701 123.010 121.223 0.145 0.000 2.381 63 L HA 0.429 4.772 4.340 0.005 0.000 0.274 63 L C 0.192 177.119 176.870 0.094 0.000 0.988 63 L CA -1.030 53.873 54.840 0.105 0.000 0.824 63 L CB 1.767 43.907 42.059 0.134 0.000 1.263 63 L HN 0.589 nan 8.230 nan 0.000 0.410 64 S N 1.899 117.633 115.700 0.056 0.000 2.558 64 S HA 0.101 4.574 4.470 0.005 0.000 0.287 64 S C 1.470 176.151 174.600 0.134 0.000 1.321 64 S CA 0.326 58.599 58.200 0.123 0.000 1.048 64 S CB 1.222 64.471 63.200 0.082 0.000 0.844 64 S HN 0.744 nan 8.310 nan 0.000 0.512 65 A N 4.737 127.650 122.820 0.155 0.000 1.997 65 A HA -0.054 4.269 4.320 0.005 0.000 0.221 65 A C 2.235 179.892 177.584 0.123 0.000 1.172 65 A CA 2.204 54.315 52.037 0.122 0.000 0.645 65 A CB -1.696 17.371 19.000 0.111 0.000 0.813 65 A HN 1.219 nan 8.150 nan 0.000 0.454 66 G N -0.691 108.201 108.800 0.154 0.000 2.462 66 G HA2 -0.074 3.889 3.960 0.005 0.000 0.220 66 G HA3 -0.074 3.889 3.960 0.005 0.000 0.220 66 G C 1.329 176.327 174.900 0.164 0.000 1.121 66 G CA 1.068 46.272 45.100 0.173 0.000 0.758 66 G HN 0.499 nan 8.290 nan 0.000 0.559 67 L N -0.432 120.849 121.223 0.097 0.000 2.585 67 L HA 0.267 4.609 4.340 0.005 0.000 0.226 67 L C 2.301 179.146 176.870 -0.042 0.000 1.113 67 L CA -0.051 54.811 54.840 0.037 0.000 0.876 67 L CB 0.250 42.328 42.059 0.031 0.000 1.072 67 L HN 0.042 nan 8.230 nan 0.000 0.468 68 E N 1.487 121.688 120.200 0.002 0.000 2.097 68 E HA -0.194 4.159 4.350 0.005 0.000 0.196 68 E C -0.616 175.928 176.600 -0.094 0.000 1.000 68 E CA 1.767 58.171 56.400 0.006 0.000 0.804 68 E CB -0.989 28.745 29.700 0.056 0.000 0.740 68 E HN 0.273 nan 8.360 nan 0.000 0.454 69 P HA -0.094 nan 4.420 nan 0.000 0.225 69 P C 0.205 177.265 177.300 -0.400 0.000 1.148 69 P CA 1.155 64.050 63.100 -0.343 0.000 0.779 69 P CB 0.139 31.497 31.700 -0.569 0.000 0.780 70 V N -5.764 113.920 119.914 -0.384 0.000 2.915 70 V HA 0.585 4.708 4.120 0.005 0.000 0.364 70 V C 1.587 177.584 176.094 -0.162 0.000 1.354 70 V CA -0.056 62.093 62.300 -0.251 0.000 1.213 70 V CB -0.522 31.169 31.823 -0.219 0.000 1.268 70 V HN -0.072 nan 8.190 nan 0.000 0.557 71 A N 1.778 124.498 122.820 -0.167 0.000 1.896 71 A HA -0.171 4.152 4.320 0.005 0.000 0.220 71 A C 2.499 179.916 177.584 -0.279 0.000 1.206 71 A CA 3.108 54.998 52.037 -0.246 0.000 0.647 71 A CB -0.977 17.840 19.000 -0.306 0.000 0.828 71 A HN 1.256 nan 8.150 nan 0.000 0.455 72 A N -0.995 121.698 122.820 -0.211 0.000 1.873 72 A HA -0.238 4.085 4.320 0.005 0.000 0.218 72 A C 2.001 179.523 177.584 -0.104 0.000 1.193 72 A CA 1.899 53.843 52.037 -0.155 0.000 0.629 72 A CB -0.636 18.310 19.000 -0.091 0.000 0.826 72 A HN 0.575 nan 8.150 nan 0.000 0.447 73 E N -0.491 119.662 120.200 -0.079 0.000 2.070 73 E HA -0.222 4.131 4.350 0.005 0.000 0.197 73 E C 2.243 178.820 176.600 -0.038 0.000 1.004 73 E CA 1.621 57.995 56.400 -0.042 0.000 0.805 73 E CB -0.489 29.198 29.700 -0.023 0.000 0.744 73 E HN 0.699 nan 8.360 nan 0.000 0.451 74 C N 0.505 119.770 119.300 -0.059 0.000 2.429 74 C HA -0.090 4.373 4.460 0.005 0.000 0.277 74 C C 2.832 177.804 174.990 -0.031 0.000 1.262 74 C CA 0.278 59.273 59.018 -0.037 0.000 1.733 74 C CB -1.137 26.573 27.740 -0.049 0.000 2.010 74 C HN 0.371 nan 8.230 nan 0.000 0.483 75 L N 1.217 122.391 121.223 -0.081 0.000 2.017 75 L HA -0.163 4.180 4.340 0.005 0.000 0.208 75 L C 2.913 179.787 176.870 0.006 0.000 1.073 75 L CA 1.730 56.540 54.840 -0.050 0.000 0.745 75 L CB -0.836 41.148 42.059 -0.124 0.000 0.894 75 L HN 0.333 nan 8.230 nan 0.000 0.432 76 A N -0.010 122.804 122.820 -0.010 0.000 1.930 76 A HA -0.198 4.125 4.320 0.005 0.000 0.217 76 A C 2.304 179.894 177.584 0.011 0.000 1.175 76 A CA 1.538 53.580 52.037 0.007 0.000 0.627 76 A CB -0.303 18.695 19.000 -0.003 0.000 0.815 76 A HN 0.325 nan 8.150 nan 0.000 0.443 77 K N -1.046 119.356 120.400 0.003 0.000 2.148 77 K HA -0.032 4.291 4.320 0.005 0.000 0.204 77 K C 1.957 178.546 176.600 -0.018 0.000 1.050 77 K CA 1.267 57.548 56.287 -0.010 0.000 0.942 77 K CB -0.192 32.305 32.500 -0.006 0.000 0.724 77 K HN 0.338 nan 8.250 nan 0.000 0.446 78 M N 0.663 120.287 119.600 0.041 0.000 2.156 78 M HA -0.102 4.381 4.480 0.005 0.000 0.264 78 M C 2.443 178.845 176.300 0.169 0.000 1.067 78 M CA 1.632 57.000 55.300 0.114 0.000 1.131 78 M CB -1.042 31.715 32.600 0.261 0.000 1.368 78 M HN 0.140 nan 8.290 nan 0.000 0.416 79 S N 0.059 115.849 115.700 0.150 0.000 2.402 79 S HA -0.098 4.375 4.470 0.005 0.000 0.229 79 S C 2.045 176.698 174.600 0.089 0.000 1.021 79 S CA 0.812 59.112 58.200 0.167 0.000 0.974 79 S CB -0.393 62.881 63.200 0.124 0.000 0.800 79 S HN 0.460 nan 8.310 nan 0.000 0.484 80 R N 0.087 120.592 120.500 0.009 0.000 2.093 80 R HA 0.171 4.514 4.340 0.005 0.000 0.224 80 R C 2.342 178.565 176.300 -0.130 0.000 1.101 80 R CA 1.055 57.129 56.100 -0.045 0.000 0.979 80 R CB -0.545 29.723 30.300 -0.053 0.000 0.877 80 R HN 0.436 nan 8.270 nan 0.000 0.441 81 L N -0.071 121.013 121.223 -0.232 0.000 2.093 81 L HA -0.058 4.285 4.340 0.005 0.000 0.208 81 L C 1.110 177.664 176.870 -0.525 0.000 1.085 81 L CA 1.809 56.366 54.840 -0.472 0.000 0.755 81 L CB -0.145 41.461 42.059 -0.754 0.000 0.904 81 L HN -0.019 nan 8.230 nan 0.000 0.435 82 F N -0.262 119.673 119.950 -0.025 0.000 2.664 82 F HA 0.242 4.772 4.527 0.006 0.000 0.303 82 F C 0.796 176.607 175.800 0.018 0.000 1.092 82 F CA -0.361 57.646 58.000 0.013 0.000 1.305 82 F CB -0.734 38.349 39.000 0.139 0.000 1.054 82 F HN 0.096 nan 8.300 nan 0.000 0.565 83 D N 1.001 121.460 120.400 0.097 0.000 2.686 83 D HA -0.224 4.419 4.640 0.005 0.000 0.235 83 D C 0.972 177.346 176.300 0.124 0.000 1.160 83 D CA 0.383 54.415 54.000 0.054 0.000 0.645 83 D CB -0.962 39.815 40.800 -0.038 0.000 1.039 83 D HN 0.347 nan 8.370 nan 0.000 0.423 84 L N -0.216 121.130 121.223 0.204 0.000 2.275 84 L HA -0.181 4.162 4.340 0.005 0.000 0.215 84 L C 2.550 179.529 176.870 0.181 0.000 1.119 84 L CA 1.362 56.354 54.840 0.254 0.000 0.790 84 L CB -0.486 41.743 42.059 0.284 0.000 0.919 84 L HN 0.331 nan 8.230 nan 0.000 0.443 85 Q N -0.239 119.630 119.800 0.116 0.000 2.297 85 Q HA -0.065 4.277 4.340 0.005 0.000 0.204 85 Q C 1.243 177.268 176.000 0.042 0.000 0.962 85 Q CA 0.391 56.242 55.803 0.081 0.000 0.879 85 Q CB -1.015 27.764 28.738 0.068 0.000 0.947 85 Q HN 0.368 nan 8.270 nan 0.000 0.462 86 C N 2.515 121.826 119.300 0.018 0.000 2.563 86 C HA 0.094 4.557 4.460 0.005 0.000 0.411 86 C C 0.177 175.101 174.990 -0.110 0.000 1.386 86 C CA -0.151 58.820 59.018 -0.078 0.000 1.703 86 C CB -0.829 26.834 27.740 -0.129 0.000 2.596 86 C HN 0.608 nan 8.230 nan 0.000 0.605 87 N N 7.099 125.683 118.700 -0.193 0.000 2.699 87 N HA 0.275 5.018 4.740 0.005 0.000 0.232 87 N C -1.179 174.163 175.510 -0.281 0.000 1.027 87 N CA -1.778 51.168 53.050 -0.173 0.000 0.920 87 N CB 1.359 39.762 38.487 -0.140 0.000 1.148 87 N HN 0.557 nan 8.380 nan 0.000 0.509 88 P HA -0.194 nan 4.420 nan 0.000 0.218 88 P C 0.797 177.939 177.300 -0.263 0.000 1.146 88 P CA 1.299 64.220 63.100 -0.300 0.000 0.813 88 P CB 0.597 32.169 31.700 -0.214 0.000 0.778 89 Q N -0.534 119.154 119.800 -0.186 0.000 2.124 89 Q HA -0.078 4.265 4.340 0.005 0.000 0.202 89 Q C 2.442 178.341 176.000 -0.168 0.000 0.977 89 Q CA 1.115 56.832 55.803 -0.144 0.000 0.850 89 Q CB -0.423 28.260 28.738 -0.092 0.000 0.901 89 Q HN 0.329 nan 8.270 nan 0.000 0.429 90 I N -0.319 120.121 120.570 -0.217 0.000 2.286 90 I HA -0.202 3.971 4.170 0.005 0.000 0.245 90 I C 2.074 177.962 176.117 -0.380 0.000 1.104 90 I CA 0.658 61.829 61.300 -0.216 0.000 1.397 90 I CB -0.116 37.770 38.000 -0.190 0.000 1.072 90 I HN 0.040 nan 8.210 nan 0.000 0.417 91 V N 1.076 120.600 119.914 -0.651 0.000 2.255 91 V HA -0.211 3.912 4.120 0.005 0.000 0.243 91 V C 2.082 177.922 176.094 -0.424 0.000 1.038 91 V CA 1.745 63.541 62.300 -0.839 0.000 1.008 91 V CB -0.836 30.288 31.823 -1.165 0.000 0.645 91 V HN 0.418 nan 8.190 nan 0.000 0.449 92 N N 0.937 119.424 118.700 -0.355 0.000 2.348 92 N HA -0.138 4.605 4.740 0.005 0.000 0.185 92 N C 1.754 177.175 175.510 -0.148 0.000 1.019 92 N CA 1.624 54.531 53.050 -0.238 0.000 0.880 92 N CB -0.421 37.939 38.487 -0.211 0.000 0.965 92 N HN 0.579 nan 8.380 nan 0.000 0.437 93 G N 0.474 109.196 108.800 -0.130 0.000 2.395 93 G HA2 -0.035 3.927 3.960 0.005 0.000 0.214 93 G HA3 -0.035 3.927 3.960 0.005 0.000 0.214 93 G C 1.441 176.344 174.900 0.006 0.000 1.177 93 G CA 0.730 45.798 45.100 -0.054 0.000 0.794 93 G HN 0.394 nan 8.290 nan 0.000 0.532 94 A N -0.291 122.551 122.820 0.037 0.000 2.235 94 A HA 0.435 4.758 4.320 0.005 0.000 0.208 94 A C 2.003 179.705 177.584 0.196 0.000 1.172 94 A CA 0.441 52.578 52.037 0.167 0.000 0.786 94 A CB -0.153 19.068 19.000 0.369 0.000 0.804 94 A HN 0.360 nan 8.150 nan 0.000 0.479 95 L N -2.500 118.777 121.223 0.091 0.000 2.672 95 L HA 0.282 4.625 4.340 0.005 0.000 0.236 95 L C 1.699 178.615 176.870 0.076 0.000 1.092 95 L CA 0.359 55.259 54.840 0.100 0.000 0.887 95 L CB -0.228 41.790 42.059 -0.069 0.000 1.168 95 L HN 0.549 nan 8.230 nan 0.000 0.502 96 G N 2.150 110.968 108.800 0.029 0.000 2.583 96 G HA2 -0.461 3.502 3.960 0.005 0.000 0.292 96 G HA3 -0.461 3.502 3.960 0.005 0.000 0.292 96 G C 0.765 175.657 174.900 -0.013 0.000 1.203 96 G CA 0.899 46.016 45.100 0.028 0.000 0.987 96 G HN 0.394 nan 8.290 nan 0.000 0.554 97 R N -0.047 120.474 120.500 0.035 0.000 2.091 97 R HA 0.124 4.467 4.340 0.005 0.000 0.238 97 R C 2.647 178.936 176.300 -0.017 0.000 1.136 97 R CA 2.255 58.370 56.100 0.024 0.000 0.959 97 R CB -1.214 29.134 30.300 0.079 0.000 0.856 97 R HN 0.985 nan 8.270 nan 0.000 0.437 98 L N 0.756 121.987 121.223 0.013 0.000 2.051 98 L HA -0.030 4.313 4.340 0.005 0.000 0.214 98 L C 1.154 177.775 176.870 -0.414 0.000 1.076 98 L CA 2.373 57.153 54.840 -0.100 0.000 0.758 98 L CB -0.912 41.036 42.059 -0.185 0.000 0.890 98 L HN 0.458 nan 8.230 nan 0.000 0.433 99 G N -2.484 105.982 108.800 -0.557 0.000 4.477 99 G HA2 0.528 4.491 3.960 0.005 0.000 0.319 99 G HA3 0.528 4.491 3.960 0.005 0.000 0.319 99 G C 0.365 174.992 174.900 -0.455 0.000 1.391 99 G CA 0.257 44.751 45.100 -1.010 0.000 1.261 99 G HN 0.532 nan 8.290 nan 0.000 0.556 100 A N 0.384 123.037 122.820 -0.277 0.000 2.141 100 A HA 0.640 4.963 4.320 0.005 0.000 0.201 100 A C 2.135 179.664 177.584 -0.093 0.000 1.344 100 A CA 1.180 53.131 52.037 -0.143 0.000 0.971 100 A CB 0.075 19.026 19.000 -0.082 0.000 1.035 100 A HN 0.806 nan 8.150 nan 0.000 0.480 101 A N 0.510 123.282 122.820 -0.079 0.000 2.209 101 A HA 0.175 4.498 4.320 0.005 0.000 0.212 101 A C 0.970 178.539 177.584 -0.025 0.000 1.158 101 A CA 0.806 52.828 52.037 -0.025 0.000 0.742 101 A CB -0.237 18.770 19.000 0.013 0.000 0.790 101 A HN 0.500 nan 8.150 nan 0.000 0.472 102 R N -1.374 119.093 120.500 -0.054 0.000 3.021 102 R HA 0.155 4.498 4.340 0.005 0.000 0.206 102 R C -2.801 173.453 176.300 -0.077 0.000 1.593 102 R CA -0.866 55.191 56.100 -0.071 0.000 1.243 102 R CB -0.163 30.066 30.300 -0.119 0.000 1.573 102 R HN 0.072 nan 8.270 nan 0.000 0.640 103 P HA -0.047 nan 4.420 nan 0.000 0.242 103 P C 0.833 178.019 177.300 -0.190 0.000 1.197 103 P CA 0.940 63.960 63.100 -0.134 0.000 0.765 103 P CB 0.354 31.982 31.700 -0.120 0.000 0.936 104 G N -0.048 108.623 108.800 -0.214 0.000 3.042 104 G HA2 0.022 3.985 3.960 0.005 0.000 0.212 104 G HA3 0.022 3.985 3.960 0.005 0.000 0.212 104 G C 0.539 175.128 174.900 -0.518 0.000 1.166 104 G CA -0.171 44.744 45.100 -0.308 0.000 0.767 104 G HN 0.194 nan 8.290 nan 0.000 0.546 105 L N 1.828 122.739 121.223 -0.520 0.000 2.601 105 L HA 0.186 4.528 4.340 0.005 0.000 0.277 105 L C -0.472 175.996 176.870 -0.670 0.000 1.219 105 L CA 0.801 55.156 54.840 -0.809 0.000 0.915 105 L CB 0.148 41.647 42.059 -0.932 0.000 1.160 105 L HN 0.065 nan 8.230 nan 0.000 0.494 106 R N 4.301 124.413 120.500 -0.646 0.000 2.803 106 R HA 0.425 4.768 4.340 0.005 0.000 0.276 106 R C -0.968 175.191 176.300 -0.235 0.000 0.978 106 R CA -1.193 54.655 56.100 -0.420 0.000 0.939 106 R CB 1.654 31.545 30.300 -0.681 0.000 1.179 106 R HN 0.531 nan 8.270 nan 0.000 0.472 107 L N 4.047 125.153 121.223 -0.195 0.000 2.315 107 L HA 0.359 4.702 4.340 0.005 0.000 0.283 107 L C -2.252 174.447 176.870 -0.285 0.000 1.089 107 L CA -1.605 53.049 54.840 -0.310 0.000 0.833 107 L CB 0.566 42.337 42.059 -0.479 0.000 1.170 107 L HN 0.330 nan 8.230 nan 0.000 0.442 108 P HA 0.262 nan 4.420 nan 0.000 0.276 108 P C 0.022 177.129 177.300 -0.322 0.000 1.264 108 P CA -0.104 62.747 63.100 -0.414 0.000 0.769 108 P CB 0.977 32.206 31.700 -0.786 0.000 0.840 109 G N 2.311 110.936 108.800 -0.292 0.000 2.714 109 G HA2 0.507 4.470 3.960 0.005 0.000 0.197 109 G HA3 0.507 4.470 3.960 0.005 0.000 0.197 109 G C -0.453 174.289 174.900 -0.263 0.000 1.449 109 G CA -0.259 44.680 45.100 -0.268 0.000 1.065 109 G HN 0.673 nan 8.290 nan 0.000 0.575 110 C N -3.428 115.728 119.300 -0.241 0.000 3.291 110 C HA 0.692 5.155 4.460 0.005 0.000 0.316 110 C C 0.962 175.845 174.990 -0.178 0.000 1.391 110 C CA -0.421 58.469 59.018 -0.213 0.000 1.394 110 C CB 1.233 28.850 27.740 -0.205 0.000 1.744 110 C HN 0.612 nan 8.230 nan 0.000 0.461 111 V N 0.639 120.467 119.914 -0.143 0.000 3.590 111 V HA 0.240 4.363 4.120 0.005 0.000 0.265 111 V C 0.017 176.081 176.094 -0.050 0.000 1.239 111 V CA 2.056 64.302 62.300 -0.091 0.000 1.117 111 V CB -0.394 31.397 31.823 -0.053 0.000 0.818 111 V HN 1.002 nan 8.190 nan 0.000 0.451 112 D N -2.087 118.276 120.400 -0.062 0.000 2.931 112 D HA 0.495 5.138 4.640 0.005 0.000 0.215 112 D C 0.620 176.928 176.300 0.012 0.000 1.297 112 D CA 0.308 54.307 54.000 -0.001 0.000 0.892 112 D CB 1.816 42.632 40.800 0.027 0.000 1.642 112 D HN 0.012 nan 8.370 nan 0.000 0.560 113 A N 3.162 126.039 122.820 0.095 0.000 1.908 113 A HA -0.102 4.221 4.320 0.005 0.000 0.218 113 A C 1.873 179.637 177.584 0.300 0.000 1.181 113 A CA 1.289 53.432 52.037 0.176 0.000 0.627 113 A CB -0.805 18.369 19.000 0.290 0.000 0.818 113 A HN 0.646 nan 8.150 nan 0.000 0.445 114 F N 0.789 120.815 119.950 0.128 0.000 2.102 114 F HA -0.144 4.390 4.527 0.011 0.000 0.298 114 F C 2.152 177.976 175.800 0.041 0.000 1.105 114 F CA 2.103 60.162 58.000 0.100 0.000 1.239 114 F CB -0.412 38.645 39.000 0.095 0.000 0.991 114 F HN 0.445 nan 8.300 nan 0.000 0.474 115 E N -0.277 119.822 120.200 -0.169 0.000 2.058 115 E HA -0.347 4.006 4.350 0.005 0.000 0.194 115 E C 2.226 178.559 176.600 -0.444 0.000 0.997 115 E CA 1.542 57.563 56.400 -0.632 0.000 0.801 115 E CB -0.308 28.876 29.700 -0.859 0.000 0.746 115 E HN 0.416 nan 8.360 nan 0.000 0.450 116 Q N 0.030 119.706 119.800 -0.207 0.000 2.170 116 Q HA -0.077 4.266 4.340 0.005 0.000 0.203 116 Q C 1.871 177.903 176.000 0.052 0.000 0.976 116 Q CA 1.814 57.567 55.803 -0.084 0.000 0.858 116 Q CB -0.722 27.950 28.738 -0.109 0.000 0.907 116 Q HN 0.379 nan 8.270 nan 0.000 0.433 117 G N -0.756 108.065 108.800 0.036 0.000 2.421 117 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 117 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 117 G C 1.435 176.205 174.900 -0.216 0.000 1.171 117 G CA 0.964 45.925 45.100 -0.232 0.000 0.775 117 G HN 0.308 nan 8.290 nan 0.000 0.543 118 V N 0.644 120.376 119.914 -0.302 0.000 2.343 118 V HA -0.166 3.957 4.120 0.005 0.000 0.247 118 V C 2.939 179.043 176.094 0.018 0.000 1.051 118 V CA 2.053 64.257 62.300 -0.160 0.000 1.036 118 V CB -0.488 31.274 31.823 -0.102 0.000 0.654 118 V HN 0.297 nan 8.190 nan 0.000 0.451 119 R N 0.113 120.633 120.500 0.033 0.000 2.073 119 R HA -0.136 4.207 4.340 0.005 0.000 0.234 119 R C 2.469 178.869 176.300 0.167 0.000 1.134 119 R CA 1.530 57.696 56.100 0.110 0.000 0.952 119 R CB -0.677 29.667 30.300 0.075 0.000 0.850 119 R HN 0.533 nan 8.270 nan 0.000 0.433 120 A N 1.140 124.071 122.820 0.185 0.000 1.908 120 A HA -0.181 4.142 4.320 0.005 0.000 0.218 120 A C 2.158 179.897 177.584 0.259 0.000 1.181 120 A CA 1.427 53.642 52.037 0.298 0.000 0.627 120 A CB -0.530 18.611 19.000 0.235 0.000 0.818 120 A HN 0.210 nan 8.150 nan 0.000 0.445 121 I N -0.548 120.102 120.570 0.134 0.000 2.202 121 I HA -0.209 3.964 4.170 0.005 0.000 0.242 121 I C 2.186 178.366 176.117 0.106 0.000 1.091 121 I CA 1.019 62.389 61.300 0.115 0.000 1.368 121 I CB -0.249 37.781 38.000 0.050 0.000 1.058 121 I HN 0.259 nan 8.210 nan 0.000 0.410 122 L N 0.353 121.630 121.223 0.090 0.000 2.362 122 L HA -0.067 4.276 4.340 0.005 0.000 0.219 122 L C 2.192 179.098 176.870 0.061 0.000 1.134 122 L CA 0.861 55.741 54.840 0.067 0.000 0.807 122 L CB -0.708 41.395 42.059 0.073 0.000 0.927 122 L HN 0.313 nan 8.230 nan 0.000 0.447 123 G N -0.899 107.969 108.800 0.112 0.000 3.088 123 G HA2 0.003 3.966 3.960 0.005 0.000 0.212 123 G HA3 0.003 3.966 3.960 0.005 0.000 0.212 123 G C 0.493 175.395 174.900 0.004 0.000 1.173 123 G CA -0.341 44.811 45.100 0.087 0.000 0.779 123 G HN 0.323 nan 8.290 nan 0.000 0.540 124 Q N -0.276 119.517 119.800 -0.011 0.000 2.304 124 Q HA 0.447 4.790 4.340 0.005 0.000 0.260 124 Q C 0.737 176.598 176.000 -0.232 0.000 0.965 124 Q CA -0.408 55.282 55.803 -0.188 0.000 0.898 124 Q CB 1.704 30.399 28.738 -0.071 0.000 1.196 124 Q HN 0.113 nan 8.270 nan 0.000 0.402 125 L N 2.067 123.071 121.223 -0.365 0.000 3.370 125 L HA -0.341 4.002 4.340 0.005 0.000 0.308 125 L C 0.362 177.076 176.870 -0.261 0.000 4.222 125 L CA 2.251 56.906 54.840 -0.309 0.000 1.163 125 L CB -1.819 40.111 42.059 -0.216 0.000 3.373 125 L HN 0.599 nan 8.230 nan 0.000 0.809 126 V N 0.196 119.999 119.914 -0.185 0.000 3.625 126 V HA 0.425 4.548 4.120 0.005 0.000 0.302 126 V C 1.092 177.089 176.094 -0.162 0.000 1.112 126 V CA 0.027 62.238 62.300 -0.149 0.000 1.173 126 V CB 0.437 32.200 31.823 -0.099 0.000 1.096 126 V HN 1.178 nan 8.190 nan 0.000 0.486 127 S N 0.771 116.391 115.700 -0.134 0.000 2.632 127 S HA 0.342 4.815 4.470 0.005 0.000 0.267 127 S C 0.867 175.398 174.600 -0.116 0.000 1.276 127 S CA -0.051 58.070 58.200 -0.132 0.000 0.998 127 S CB 1.276 64.411 63.200 -0.109 0.000 0.953 127 S HN 0.939 nan 8.310 nan 0.000 0.547 128 V N 1.805 121.641 119.914 -0.130 0.000 2.324 128 V HA -0.239 3.884 4.120 0.005 0.000 0.250 128 V C 2.962 178.999 176.094 -0.094 0.000 1.060 128 V CA 2.546 64.769 62.300 -0.128 0.000 1.042 128 V CB -1.755 29.962 31.823 -0.175 0.000 0.650 128 V HN 1.020 nan 8.190 nan 0.000 0.450 129 A N -0.870 121.898 122.820 -0.086 0.000 1.933 129 A HA -0.252 4.071 4.320 0.005 0.000 0.218 129 A C 2.125 179.679 177.584 -0.049 0.000 1.175 129 A CA 2.334 54.334 52.037 -0.063 0.000 0.628 129 A CB -0.494 18.471 19.000 -0.058 0.000 0.814 129 A HN 0.495 nan 8.150 nan 0.000 0.444 130 M N 0.127 119.694 119.600 -0.056 0.000 2.200 130 M HA 0.140 4.623 4.480 0.005 0.000 0.265 130 M C 2.089 178.369 176.300 -0.033 0.000 1.066 130 M CA 1.418 56.691 55.300 -0.046 0.000 1.127 130 M CB -0.773 31.793 32.600 -0.057 0.000 1.379 130 M HN 0.336 nan 8.290 nan 0.000 0.420 131 A N 0.080 122.878 122.820 -0.037 0.000 1.858 131 A HA 0.027 4.350 4.320 0.005 0.000 0.216 131 A C 2.416 180.006 177.584 0.009 0.000 1.190 131 A CA 2.282 54.311 52.037 -0.012 0.000 0.617 131 A CB -1.555 17.437 19.000 -0.013 0.000 0.827 131 A HN 0.637 nan 8.150 nan 0.000 0.443 132 A N -0.254 122.565 122.820 -0.001 0.000 1.908 132 A HA -0.225 4.098 4.320 0.005 0.000 0.218 132 A C 2.157 179.752 177.584 0.019 0.000 1.181 132 A CA 2.233 54.280 52.037 0.017 0.000 0.627 132 A CB -0.517 18.483 19.000 -0.002 0.000 0.818 132 A HN 0.590 nan 8.150 nan 0.000 0.445 133 K N -0.979 119.421 120.400 0.001 0.000 2.026 133 K HA -0.138 4.184 4.320 0.005 0.000 0.208 133 K C 1.909 178.510 176.600 0.002 0.000 1.048 133 K CA 1.503 57.789 56.287 -0.002 0.000 0.929 133 K CB -0.297 32.195 32.500 -0.013 0.000 0.713 133 K HN 0.299 nan 8.250 nan 0.000 0.439 134 L N 1.322 122.547 121.223 0.003 0.000 2.042 134 L HA -0.153 4.190 4.340 0.005 0.000 0.210 134 L C 2.009 178.890 176.870 0.019 0.000 1.076 134 L CA 1.987 56.831 54.840 0.008 0.000 0.749 134 L CB -0.862 41.201 42.059 0.006 0.000 0.893 134 L HN 0.238 nan 8.230 nan 0.000 0.432 135 T N -0.415 114.161 114.554 0.037 0.000 2.777 135 T HA -0.119 4.234 4.350 0.005 0.000 0.266 135 T C 1.918 176.625 174.700 0.012 0.000 1.040 135 T CA 1.171 63.303 62.100 0.054 0.000 1.141 135 T CB -0.486 68.463 68.868 0.134 0.000 0.868 135 T HN 0.488 nan 8.240 nan 0.000 0.444 136 A N 1.948 124.781 122.820 0.021 0.000 1.940 136 A HA -0.166 4.157 4.320 0.005 0.000 0.219 136 A C 2.380 179.952 177.584 -0.020 0.000 1.176 136 A CA 1.415 53.455 52.037 0.006 0.000 0.631 136 A CB -0.491 18.516 19.000 0.012 0.000 0.814 136 A HN 0.411 nan 8.150 nan 0.000 0.446 137 R N -0.855 119.635 120.500 -0.017 0.000 2.092 137 R HA -0.050 4.293 4.340 0.005 0.000 0.231 137 R C 2.010 178.291 176.300 -0.032 0.000 1.119 137 R CA 1.352 57.437 56.100 -0.026 0.000 0.970 137 R CB -0.474 29.817 30.300 -0.015 0.000 0.864 137 R HN 0.422 nan 8.270 nan 0.000 0.440 138 V N 0.986 120.890 119.914 -0.018 0.000 2.358 138 V HA -0.200 3.923 4.120 0.005 0.000 0.246 138 V C 2.460 178.533 176.094 -0.035 0.000 1.047 138 V CA 1.908 64.222 62.300 0.023 0.000 1.035 138 V CB -0.631 31.198 31.823 0.010 0.000 0.658 138 V HN 0.367 nan 8.190 nan 0.000 0.452 139 A N -0.432 122.298 122.820 -0.151 0.000 1.902 139 A HA -0.298 4.025 4.320 0.005 0.000 0.217 139 A C 2.168 179.705 177.584 -0.078 0.000 1.181 139 A CA 2.115 54.041 52.037 -0.185 0.000 0.623 139 A CB -0.572 18.313 19.000 -0.192 0.000 0.818 139 A HN 0.520 nan 8.150 nan 0.000 0.443 140 Q N -0.945 118.815 119.800 -0.067 0.000 2.226 140 Q HA -0.112 4.231 4.340 0.005 0.000 0.204 140 Q C 1.698 177.635 176.000 -0.106 0.000 0.975 140 Q CA 1.691 57.457 55.803 -0.063 0.000 0.866 140 Q CB -0.287 28.418 28.738 -0.055 0.000 0.915 140 Q HN 0.586 nan 8.270 nan 0.000 0.440 141 L N -1.721 119.397 121.223 -0.175 0.000 2.408 141 L HA 0.133 4.476 4.340 0.005 0.000 0.215 141 L C 0.621 177.205 176.870 -0.478 0.000 1.081 141 L CA 1.284 55.901 54.840 -0.371 0.000 0.840 141 L CB 0.075 41.794 42.059 -0.566 0.000 1.002 141 L HN 0.188 nan 8.230 nan 0.000 0.468 142 Y N -0.834 119.443 120.300 -0.037 0.000 2.432 142 Y HA 0.509 5.055 4.550 -0.007 0.000 0.252 142 Y C 1.595 177.484 175.900 -0.018 0.000 1.097 142 Y CA -0.394 57.693 58.100 -0.022 0.000 1.250 142 Y CB -0.489 37.961 38.460 -0.016 0.000 1.245 142 Y HN 0.070 nan 8.280 nan 0.000 0.522 143 G N 0.615 109.462 108.800 0.079 0.000 2.712 143 G HA2 0.208 4.171 3.960 0.005 0.000 0.258 143 G HA3 0.208 4.171 3.960 0.005 0.000 0.258 143 G C -0.771 174.170 174.900 0.069 0.000 1.241 143 G CA -0.151 44.984 45.100 0.057 0.000 0.923 143 G HN 0.140 nan 8.290 nan 0.000 0.548 144 E N -0.884 119.365 120.200 0.082 0.000 2.171 144 E HA 0.507 4.860 4.350 0.005 0.000 0.271 144 E C -0.188 176.465 176.600 0.089 0.000 0.916 144 E CA -0.668 55.780 56.400 0.080 0.000 0.774 144 E CB 0.896 30.646 29.700 0.084 0.000 1.128 144 E HN 0.314 nan 8.360 nan 0.000 0.403 145 R N 2.734 123.283 120.500 0.082 0.000 2.410 145 R HA 0.447 4.790 4.340 0.005 0.000 0.288 145 R C -0.499 175.874 176.300 0.122 0.000 1.051 145 R CA -0.361 55.800 56.100 0.101 0.000 1.021 145 R CB 0.670 31.017 30.300 0.077 0.000 1.032 145 R HN 0.505 nan 8.270 nan 0.000 0.481 146 L N 2.721 124.047 121.223 0.173 0.000 2.265 146 L HA 0.190 4.533 4.340 0.005 0.000 0.288 146 L C 0.444 177.423 176.870 0.181 0.000 1.058 146 L CA -0.260 54.705 54.840 0.209 0.000 0.809 146 L CB 1.379 43.632 42.059 0.323 0.000 1.179 146 L HN 0.658 nan 8.230 nan 0.000 0.429 147 D N 0.875 121.350 120.400 0.124 0.000 2.149 147 D HA -0.174 4.469 4.640 0.005 0.000 0.198 147 D C 1.075 177.390 176.300 0.024 0.000 0.990 147 D CA 1.521 55.562 54.000 0.067 0.000 0.839 147 D CB 0.201 41.029 40.800 0.047 0.000 0.948 147 D HN 0.595 nan 8.370 nan 0.000 0.460 148 D N -1.549 118.864 120.400 0.023 0.000 2.355 148 D HA 0.046 4.689 4.640 0.005 0.000 0.218 148 D C -0.289 175.659 176.300 -0.588 0.000 1.004 148 D CA 0.422 54.278 54.000 -0.240 0.000 0.880 148 D CB 0.222 40.879 40.800 -0.238 0.000 0.911 148 D HN 0.204 nan 8.370 nan 0.000 0.528 149 F N -0.954 119.058 119.950 0.103 0.000 2.872 149 F HA 0.289 4.815 4.527 -0.001 0.000 0.365 149 F C -1.990 173.882 175.800 0.120 0.000 1.296 149 F CA -1.831 56.257 58.000 0.147 0.000 1.199 149 F CB 1.910 41.071 39.000 0.267 0.000 1.687 149 F HN -0.208 nan 8.300 nan 0.000 0.604 150 P HA -0.206 nan 4.420 nan 0.000 0.223 150 P C 1.483 178.828 177.300 0.076 0.000 1.144 150 P CA 1.291 64.448 63.100 0.094 0.000 0.783 150 P CB 0.235 31.957 31.700 0.036 0.000 0.771 151 E N -1.519 118.718 120.200 0.063 0.000 2.230 151 E HA -0.113 4.240 4.350 0.005 0.000 0.192 151 E C 0.094 176.620 176.600 -0.123 0.000 0.987 151 E CA 0.711 57.068 56.400 -0.072 0.000 0.841 151 E CB -0.569 29.024 29.700 -0.179 0.000 0.783 151 E HN 0.237 nan 8.360 nan 0.000 0.481 152 Y N 0.358 120.730 120.300 0.120 0.000 2.376 152 Y HA 0.556 5.108 4.550 0.002 0.000 0.325 152 Y C 0.229 176.176 175.900 0.079 0.000 1.199 152 Y CA -0.929 57.221 58.100 0.083 0.000 1.206 152 Y CB 1.386 39.880 38.460 0.057 0.000 1.229 152 Y HN -0.089 nan 8.280 nan 0.000 0.480 153 I N 1.410 122.149 120.570 0.282 0.000 2.607 153 I HA 0.342 4.515 4.170 0.005 0.000 0.290 153 I C -1.180 175.035 176.117 0.164 0.000 1.129 153 I CA -0.530 60.873 61.300 0.172 0.000 1.042 153 I CB 0.992 39.057 38.000 0.108 0.000 1.242 153 I HN 0.590 nan 8.210 nan 0.000 0.421 154 C N 6.058 125.442 119.300 0.140 0.000 2.601 154 C HA 0.209 4.672 4.460 0.005 0.000 0.409 154 C C 0.351 175.451 174.990 0.183 0.000 1.293 154 C CA -0.308 58.803 59.018 0.156 0.000 2.101 154 C CB -0.236 27.586 27.740 0.137 0.000 2.639 154 C HN 0.563 nan 8.230 nan 0.000 0.592 155 F N 4.479 124.491 119.950 0.104 0.000 2.602 155 F HA 0.220 4.748 4.527 0.002 0.000 0.367 155 F C -1.621 174.271 175.800 0.154 0.000 1.126 155 F CA -1.026 57.047 58.000 0.122 0.000 1.321 155 F CB 0.292 39.361 39.000 0.116 0.000 1.094 155 F HN 0.469 nan 8.300 nan 0.000 0.594 156 P HA 0.025 nan 4.420 nan 0.000 0.265 156 P C -0.756 176.770 177.300 0.376 0.000 1.187 156 P CA 0.065 63.235 63.100 0.117 0.000 0.766 156 P CB 0.398 32.102 31.700 0.007 0.000 0.820 157 T N 0.424 115.118 114.554 0.233 0.000 2.881 157 T HA 0.347 4.700 4.350 0.005 0.000 0.278 157 T C -1.976 172.698 174.700 -0.043 0.000 0.982 157 T CA -1.959 60.224 62.100 0.138 0.000 0.989 157 T CB 0.709 69.604 68.868 0.044 0.000 1.058 157 T HN 0.110 nan 8.240 nan 0.000 0.529 158 P HA -0.096 nan 4.420 nan 0.000 0.219 158 P C 1.809 178.947 177.300 -0.269 0.000 1.150 158 P CA 0.807 63.493 63.100 -0.689 0.000 0.814 158 P CB 0.018 31.197 31.700 -0.868 0.000 0.787 159 Q N -0.434 119.264 119.800 -0.169 0.000 2.170 159 Q HA -0.117 4.226 4.340 0.005 0.000 0.203 159 Q C 1.907 177.869 176.000 -0.063 0.000 0.976 159 Q CA 1.428 57.173 55.803 -0.097 0.000 0.858 159 Q CB -0.823 27.877 28.738 -0.062 0.000 0.907 159 Q HN 0.216 nan 8.270 nan 0.000 0.433 160 R N 0.762 121.237 120.500 -0.042 0.000 2.062 160 R HA 0.176 4.519 4.340 0.005 0.000 0.226 160 R C 2.491 178.702 176.300 -0.149 0.000 1.125 160 R CA 0.709 56.793 56.100 -0.026 0.000 0.966 160 R CB -0.647 29.690 30.300 0.062 0.000 0.861 160 R HN 0.198 nan 8.270 nan 0.000 0.433 161 L N -0.059 121.065 121.223 -0.164 0.000 2.131 161 L HA -0.085 4.258 4.340 0.005 0.000 0.210 161 L C 2.243 179.026 176.870 -0.146 0.000 1.092 161 L CA 1.211 55.907 54.840 -0.241 0.000 0.759 161 L CB -0.509 41.546 42.059 -0.006 0.000 0.903 161 L HN 0.242 nan 8.230 nan 0.000 0.435 162 A N -0.082 122.682 122.820 -0.094 0.000 1.972 162 A HA -0.097 4.226 4.320 0.005 0.000 0.219 162 A C 2.362 179.906 177.584 -0.068 0.000 1.169 162 A CA 1.631 53.624 52.037 -0.075 0.000 0.635 162 A CB -0.433 18.514 19.000 -0.088 0.000 0.810 162 A HN 0.399 nan 8.150 nan 0.000 0.446 163 A N -0.737 122.040 122.820 -0.073 0.000 2.178 163 A HA 0.608 4.931 4.320 0.005 0.000 0.211 163 A C 1.371 178.934 177.584 -0.035 0.000 1.157 163 A CA 0.679 52.691 52.037 -0.040 0.000 0.780 163 A CB -0.757 18.232 19.000 -0.017 0.000 0.828 163 A HN 0.970 nan 8.150 nan 0.000 0.476 164 A N 0.629 123.383 122.820 -0.111 0.000 2.507 164 A HA 0.318 4.640 4.320 0.005 0.000 0.235 164 A C -0.023 177.561 177.584 -0.001 0.000 1.070 164 A CA 0.327 52.298 52.037 -0.110 0.000 0.768 164 A CB -0.123 18.605 19.000 -0.453 0.000 1.011 164 A HN 0.408 nan 8.150 nan 0.000 0.502 165 D N 1.786 122.237 120.400 0.086 0.000 2.295 165 D HA 0.380 5.023 4.640 0.005 0.000 0.248 165 D C -1.716 174.625 176.300 0.068 0.000 1.154 165 D CA -1.701 52.343 54.000 0.072 0.000 0.857 165 D CB 1.045 41.897 40.800 0.086 0.000 1.117 165 D HN 0.108 nan 8.370 nan 0.000 0.468 166 P HA -0.215 nan 4.420 nan 0.000 0.216 166 P C 1.069 178.397 177.300 0.046 0.000 1.157 166 P CA 1.203 64.325 63.100 0.037 0.000 0.880 166 P CB 0.233 31.948 31.700 0.026 0.000 0.791 167 Q N -1.012 118.813 119.800 0.043 0.000 2.226 167 Q HA -0.061 4.282 4.340 0.005 0.000 0.204 167 Q C 2.132 178.163 176.000 0.051 0.000 0.975 167 Q CA 1.681 57.507 55.803 0.038 0.000 0.866 167 Q CB -1.266 27.489 28.738 0.029 0.000 0.915 167 Q HN 0.166 nan 8.270 nan 0.000 0.440 168 A N -0.335 122.532 122.820 0.078 0.000 1.873 168 A HA -0.126 4.197 4.320 0.005 0.000 0.215 168 A C 2.003 179.654 177.584 0.112 0.000 1.186 168 A CA 1.161 53.256 52.037 0.096 0.000 0.616 168 A CB -0.636 18.461 19.000 0.160 0.000 0.823 168 A HN 0.383 nan 8.150 nan 0.000 0.442 169 L N -0.594 120.717 121.223 0.148 0.000 2.093 169 L HA -0.152 4.191 4.340 0.005 0.000 0.208 169 L C 2.584 179.498 176.870 0.073 0.000 1.085 169 L CA 1.737 56.660 54.840 0.138 0.000 0.755 169 L CB -0.356 41.773 42.059 0.117 0.000 0.904 169 L HN 0.438 nan 8.230 nan 0.000 0.435 170 K N 0.624 121.056 120.400 0.053 0.000 2.063 170 K HA -0.218 4.105 4.320 0.005 0.000 0.208 170 K C 2.035 178.649 176.600 0.023 0.000 1.048 170 K CA 1.450 57.756 56.287 0.031 0.000 0.928 170 K CB -0.119 32.396 32.500 0.024 0.000 0.713 170 K HN 0.292 nan 8.250 nan 0.000 0.442 171 A N 1.019 123.855 122.820 0.025 0.000 2.125 171 A HA -0.069 4.254 4.320 0.005 0.000 0.219 171 A C 1.840 179.428 177.584 0.007 0.000 1.156 171 A CA 0.942 52.987 52.037 0.013 0.000 0.671 171 A CB -0.414 18.592 19.000 0.010 0.000 0.794 171 A HN 0.339 nan 8.150 nan 0.000 0.459 172 L N -1.384 119.849 121.223 0.016 0.000 2.610 172 L HA 0.168 4.511 4.340 0.005 0.000 0.232 172 L C 1.368 178.240 176.870 0.004 0.000 1.149 172 L CA 0.585 55.430 54.840 0.009 0.000 0.872 172 L CB -0.318 41.755 42.059 0.024 0.000 0.992 172 L HN 0.573 nan 8.230 nan 0.000 0.447 173 G N 1.232 110.034 108.800 0.004 0.000 2.327 173 G HA2 -0.164 3.799 3.960 0.005 0.000 0.159 173 G HA3 -0.164 3.799 3.960 0.005 0.000 0.159 173 G C -0.198 174.699 174.900 -0.004 0.000 1.056 173 G CA 0.070 45.167 45.100 -0.004 0.000 0.751 173 G HN 0.295 nan 8.290 nan 0.000 0.488 174 M N -1.946 117.656 119.600 0.003 0.000 2.531 174 M HA 0.819 5.302 4.480 0.005 0.000 0.286 174 M C -3.111 173.190 176.300 0.002 0.000 1.232 174 M CA -2.358 52.943 55.300 0.001 0.000 0.877 174 M CB 1.747 34.354 32.600 0.012 0.000 1.726 174 M HN -0.105 nan 8.290 nan 0.000 0.463 175 P HA 0.081 nan 4.420 nan 0.000 0.269 175 P C 0.436 177.739 177.300 0.005 0.000 1.215 175 P CA -0.518 62.580 63.100 -0.004 0.000 0.780 175 P CB 0.579 32.273 31.700 -0.010 0.000 0.898 176 L N 3.379 124.605 121.223 0.005 0.000 2.127 176 L HA -0.215 4.128 4.340 0.005 0.000 0.211 176 L C 2.058 178.935 176.870 0.011 0.000 1.089 176 L CA 1.877 56.723 54.840 0.010 0.000 0.757 176 L CB -0.957 41.107 42.059 0.008 0.000 0.899 176 L HN 0.355 nan 8.230 nan 0.000 0.434 177 K N -0.875 119.529 120.400 0.006 0.000 2.148 177 K HA -0.243 4.080 4.320 0.005 0.000 0.204 177 K C 2.281 178.889 176.600 0.013 0.000 1.050 177 K CA 1.618 57.908 56.287 0.006 0.000 0.942 177 K CB -0.438 32.062 32.500 0.001 0.000 0.724 177 K HN 0.244 nan 8.250 nan 0.000 0.446 178 R N 0.867 121.375 120.500 0.014 0.000 2.093 178 R HA 0.051 4.394 4.340 0.005 0.000 0.224 178 R C 2.270 178.588 176.300 0.031 0.000 1.101 178 R CA 1.234 57.347 56.100 0.022 0.000 0.979 178 R CB -0.312 29.997 30.300 0.016 0.000 0.877 178 R HN 0.359 nan 8.270 nan 0.000 0.441 179 A N 0.517 123.354 122.820 0.029 0.000 1.930 179 A HA -0.121 4.202 4.320 0.005 0.000 0.217 179 A C 1.829 179.434 177.584 0.035 0.000 1.175 179 A CA 1.435 53.492 52.037 0.033 0.000 0.627 179 A CB -0.345 18.676 19.000 0.035 0.000 0.815 179 A HN 0.459 nan 8.150 nan 0.000 0.443 180 E N -0.188 120.031 120.200 0.033 0.000 2.150 180 E HA -0.054 4.298 4.350 0.005 0.000 0.193 180 E C 2.236 178.875 176.600 0.065 0.000 0.985 180 E CA 0.745 57.168 56.400 0.039 0.000 0.814 180 E CB -0.236 29.479 29.700 0.023 0.000 0.752 180 E HN 0.626 nan 8.360 nan 0.000 0.466 181 A N 1.164 124.019 122.820 0.059 0.000 1.902 181 A HA -0.151 4.172 4.320 0.005 0.000 0.217 181 A C 2.158 179.817 177.584 0.124 0.000 1.181 181 A CA 0.967 53.056 52.037 0.085 0.000 0.623 181 A CB -0.537 18.501 19.000 0.063 0.000 0.818 181 A HN 0.124 nan 8.150 nan 0.000 0.443 182 L N -0.578 120.696 121.223 0.086 0.000 2.017 182 L HA -0.172 4.171 4.340 0.005 0.000 0.208 182 L C 2.506 179.448 176.870 0.119 0.000 1.073 182 L CA 1.304 56.196 54.840 0.086 0.000 0.745 182 L CB -0.607 41.480 42.059 0.046 0.000 0.894 182 L HN 0.364 nan 8.230 nan 0.000 0.432 183 I N -0.632 119.986 120.570 0.080 0.000 2.208 183 I HA -0.356 3.817 4.170 0.005 0.000 0.245 183 I C 2.615 178.775 176.117 0.072 0.000 1.097 183 I CA 1.628 62.960 61.300 0.054 0.000 1.363 183 I CB -0.451 37.564 38.000 0.025 0.000 1.051 183 I HN 0.337 nan 8.210 nan 0.000 0.413 184 H N 0.755 119.833 119.070 0.014 0.000 2.389 184 H HA -0.170 4.390 4.556 0.007 0.000 0.299 184 H C 1.982 177.318 175.328 0.015 0.000 1.081 184 H CA 1.408 57.442 56.048 -0.024 0.000 1.345 184 H CB 0.088 29.817 29.762 -0.056 0.000 1.393 184 H HN 0.175 nan 8.280 nan 0.000 0.520 185 L N 0.285 121.630 121.223 0.202 0.000 2.056 185 L HA 0.002 4.345 4.340 0.005 0.000 0.207 185 L C 2.431 179.476 176.870 0.292 0.000 1.078 185 L CA 1.785 56.790 54.840 0.276 0.000 0.749 185 L CB -1.029 41.188 42.059 0.264 0.000 0.901 185 L HN 0.390 nan 8.230 nan 0.000 0.433 186 A N -0.546 122.462 122.820 0.312 0.000 1.902 186 A HA -0.248 4.074 4.320 0.005 0.000 0.217 186 A C 2.126 179.653 177.584 -0.094 0.000 1.181 186 A CA 2.088 54.199 52.037 0.123 0.000 0.623 186 A CB -0.977 18.086 19.000 0.105 0.000 0.818 186 A HN 0.650 nan 8.150 nan 0.000 0.443 187 N N -0.139 118.492 118.700 -0.116 0.000 2.166 187 N HA -0.043 4.700 4.740 0.005 0.000 0.186 187 N C 1.890 177.280 175.510 -0.200 0.000 1.019 187 N CA 1.057 54.000 53.050 -0.178 0.000 0.856 187 N CB -0.221 38.133 38.487 -0.222 0.000 0.993 187 N HN 0.499 nan 8.380 nan 0.000 0.426 188 A N 0.955 123.632 122.820 -0.239 0.000 1.902 188 A HA -0.009 4.314 4.320 0.005 0.000 0.217 188 A C 2.290 179.870 177.584 -0.005 0.000 1.181 188 A CA 1.667 53.617 52.037 -0.145 0.000 0.623 188 A CB -0.914 18.053 19.000 -0.054 0.000 0.818 188 A HN 0.339 nan 8.150 nan 0.000 0.443 189 A N -0.227 122.601 122.820 0.014 0.000 1.902 189 A HA -0.048 4.275 4.320 0.005 0.000 0.217 189 A C 2.163 179.698 177.584 -0.082 0.000 1.181 189 A CA 1.498 53.527 52.037 -0.014 0.000 0.623 189 A CB -0.624 18.288 19.000 -0.147 0.000 0.818 189 A HN 0.475 nan 8.150 nan 0.000 0.443 190 L N -0.939 120.205 121.223 -0.132 0.000 2.083 190 L HA -0.184 4.159 4.340 0.005 0.000 0.209 190 L C 2.572 179.402 176.870 -0.066 0.000 1.083 190 L CA 1.810 56.583 54.840 -0.111 0.000 0.752 190 L CB -0.398 41.590 42.059 -0.118 0.000 0.899 190 L HN 0.593 nan 8.230 nan 0.000 0.433 191 E N -0.047 120.116 120.200 -0.061 0.000 2.427 191 E HA -0.062 4.290 4.350 0.005 0.000 0.196 191 E C 1.349 177.944 176.600 -0.008 0.000 1.028 191 E CA 0.601 56.977 56.400 -0.040 0.000 0.864 191 E CB 0.172 29.838 29.700 -0.057 0.000 0.813 191 E HN 0.454 nan 8.360 nan 0.000 0.514 192 G N 0.001 108.807 108.800 0.010 0.000 2.141 192 G HA2 -0.259 3.704 3.960 0.005 0.000 0.242 192 G HA3 -0.259 3.704 3.960 0.005 0.000 0.242 192 G C 0.881 175.825 174.900 0.074 0.000 0.982 192 G CA 0.629 45.752 45.100 0.039 0.000 0.662 192 G HN 0.340 nan 8.290 nan 0.000 0.527 193 T N -0.396 114.212 114.554 0.090 0.000 3.088 193 T HA 0.244 4.597 4.350 0.005 0.000 0.259 193 T C 0.805 175.671 174.700 0.277 0.000 1.122 193 T CA 0.956 63.150 62.100 0.156 0.000 1.095 193 T CB 0.034 68.968 68.868 0.111 0.000 0.930 193 T HN 0.428 nan 8.240 nan 0.000 0.508 194 L N 3.267 124.647 121.223 0.262 0.000 2.262 194 L HA 0.440 4.783 4.340 0.005 0.000 0.288 194 L C -2.680 174.386 176.870 0.327 0.000 1.035 194 L CA -2.574 52.459 54.840 0.321 0.000 0.820 194 L CB 0.778 43.023 42.059 0.309 0.000 1.204 194 L HN -0.226 nan 8.230 nan 0.000 0.424 195 P HA 0.076 nan 4.420 nan 0.000 0.261 195 P C 0.259 177.863 177.300 0.507 0.000 1.203 195 P CA 0.216 63.512 63.100 0.327 0.000 0.767 195 P CB 0.416 32.240 31.700 0.206 0.000 0.785 196 M N 0.817 120.586 119.600 0.282 0.000 2.502 196 M HA 0.094 4.577 4.480 0.005 0.000 0.243 196 M C 0.718 177.133 176.300 0.192 0.000 1.130 196 M CA 0.808 56.274 55.300 0.277 0.000 1.055 196 M CB -0.362 32.342 32.600 0.174 0.000 1.457 196 M HN 0.223 nan 8.290 nan 0.000 0.488 197 T N 0.298 114.878 114.554 0.044 0.000 2.909 197 T HA 0.493 4.846 4.350 0.005 0.000 0.299 197 T C -0.698 173.754 174.700 -0.413 0.000 1.073 197 T CA -0.607 61.444 62.100 -0.082 0.000 0.999 197 T CB 1.900 70.727 68.868 -0.068 0.000 1.098 197 T HN 0.162 nan 8.240 nan 0.000 0.477 198 I N 6.696 127.026 120.570 -0.400 0.000 2.828 198 I HA 0.154 4.327 4.170 0.005 0.000 0.292 198 I C -1.662 174.126 176.117 -0.549 0.000 1.206 198 I CA -1.011 59.923 61.300 -0.611 0.000 1.420 198 I CB 0.770 38.637 38.000 -0.221 0.000 1.368 198 I HN 0.466 nan 8.210 nan 0.000 0.556 199 P HA 0.189 nan 4.420 nan 0.000 0.278 199 P C 0.411 177.539 177.300 -0.287 0.000 1.258 199 P CA -0.457 62.371 63.100 -0.453 0.000 0.811 199 P CB 1.116 32.506 31.700 -0.517 0.000 1.063 200 G N 0.294 108.982 108.800 -0.186 0.000 2.422 200 G HA2 -0.149 3.814 3.960 0.005 0.000 0.218 200 G HA3 -0.149 3.814 3.960 0.005 0.000 0.218 200 G C 0.452 175.287 174.900 -0.109 0.000 1.140 200 G CA 0.571 45.595 45.100 -0.126 0.000 0.775 200 G HN 0.554 nan 8.290 nan 0.000 0.545 201 D N 0.422 120.754 120.400 -0.113 0.000 2.485 201 D HA 0.319 4.962 4.640 0.005 0.000 0.256 201 D C 1.623 177.880 176.300 -0.071 0.000 1.141 201 D CA -0.456 53.499 54.000 -0.075 0.000 0.942 201 D CB 1.142 41.911 40.800 -0.051 0.000 1.003 201 D HN -0.041 nan 8.370 nan 0.000 0.507 202 V N 2.512 122.390 119.914 -0.060 0.000 2.380 202 V HA -0.243 3.880 4.120 0.005 0.000 0.251 202 V C 2.324 178.471 176.094 0.088 0.000 1.063 202 V CA 1.663 63.972 62.300 0.015 0.000 1.055 202 V CB -0.339 31.517 31.823 0.055 0.000 0.657 202 V HN 0.417 nan 8.190 nan 0.000 0.455 203 E N -0.232 119.995 120.200 0.044 0.000 2.047 203 E HA -0.207 4.146 4.350 0.005 0.000 0.191 203 E C 2.325 178.958 176.600 0.055 0.000 0.987 203 E CA 1.156 57.586 56.400 0.050 0.000 0.799 203 E CB -0.262 29.453 29.700 0.024 0.000 0.752 203 E HN 0.437 nan 8.360 nan 0.000 0.449 204 Q N -0.096 119.726 119.800 0.035 0.000 2.046 204 Q HA -0.053 4.290 4.340 0.005 0.000 0.200 204 Q C 2.092 178.130 176.000 0.064 0.000 0.975 204 Q CA 1.643 57.468 55.803 0.037 0.000 0.836 204 Q CB -0.559 28.187 28.738 0.014 0.000 0.896 204 Q HN 0.342 nan 8.270 nan 0.000 0.428 205 A N 0.577 123.437 122.820 0.066 0.000 1.883 205 A HA -0.200 4.123 4.320 0.005 0.000 0.217 205 A C 2.227 179.956 177.584 0.243 0.000 1.186 205 A CA 1.912 54.028 52.037 0.132 0.000 0.624 205 A CB -0.588 18.418 19.000 0.011 0.000 0.822 205 A HN 0.418 nan 8.150 nan 0.000 0.444 206 M N -1.128 118.623 119.600 0.251 0.000 2.117 206 M HA -0.154 4.329 4.480 0.005 0.000 0.262 206 M C 2.283 178.628 176.300 0.075 0.000 1.065 206 M CA 1.990 57.389 55.300 0.165 0.000 1.114 206 M CB -0.372 32.305 32.600 0.129 0.000 1.361 206 M HN 0.473 nan 8.290 nan 0.000 0.408 207 K N -0.053 120.393 120.400 0.077 0.000 2.147 207 K HA -0.127 4.196 4.320 0.005 0.000 0.205 207 K C 1.647 178.288 176.600 0.067 0.000 1.049 207 K CA 1.574 57.897 56.287 0.061 0.000 0.936 207 K CB 0.054 32.588 32.500 0.057 0.000 0.722 207 K HN 0.243 nan 8.250 nan 0.000 0.446 208 T N 1.267 115.870 114.554 0.080 0.000 2.857 208 T HA -0.029 4.324 4.350 0.005 0.000 0.266 208 T C 1.666 176.401 174.700 0.058 0.000 1.048 208 T CA 0.750 62.917 62.100 0.112 0.000 1.139 208 T CB -0.020 68.930 68.868 0.136 0.000 0.874 208 T HN 0.149 nan 8.240 nan 0.000 0.455 209 L N 0.891 122.045 121.223 -0.116 0.000 2.083 209 L HA -0.130 4.213 4.340 0.005 0.000 0.209 209 L C 2.707 179.431 176.870 -0.245 0.000 1.083 209 L CA 1.363 55.900 54.840 -0.505 0.000 0.752 209 L CB -0.476 41.343 42.059 -0.398 0.000 0.899 209 L HN 0.331 nan 8.230 nan 0.000 0.433 210 Q N -0.986 118.786 119.800 -0.047 0.000 2.508 210 Q HA -0.162 4.181 4.340 0.005 0.000 0.214 210 Q C 1.888 177.947 176.000 0.098 0.000 0.979 210 Q CA 1.633 57.453 55.803 0.028 0.000 0.911 210 Q CB -0.065 28.695 28.738 0.038 0.000 0.969 210 Q HN 0.608 nan 8.270 nan 0.000 0.504 211 T N -2.592 112.069 114.554 0.177 0.000 3.100 211 T HA 0.043 4.396 4.350 0.005 0.000 0.253 211 T C 0.298 175.150 174.700 0.254 0.000 1.118 211 T CA -0.248 61.969 62.100 0.195 0.000 1.058 211 T CB -0.016 68.971 68.868 0.198 0.000 0.953 211 T HN -0.108 nan 8.240 nan 0.000 0.515 212 F N 3.942 123.877 119.950 -0.025 0.000 2.484 212 F HA 0.384 4.913 4.527 0.003 0.000 0.360 212 F C -1.889 173.804 175.800 -0.178 0.000 1.101 212 F CA -3.222 54.714 58.000 -0.107 0.000 1.251 212 F CB 0.242 39.256 39.000 0.023 0.000 1.132 212 F HN 0.026 nan 8.300 nan 0.000 0.570 213 P HA 0.161 nan 4.420 nan 0.000 0.268 213 P C 0.682 177.972 177.300 -0.016 0.000 1.205 213 P CA 0.590 63.616 63.100 -0.123 0.000 0.771 213 P CB 0.969 32.539 31.700 -0.218 0.000 0.858 214 G N 2.395 111.202 108.800 0.012 0.000 2.205 214 G HA2 -0.243 3.720 3.960 0.005 0.000 0.261 214 G HA3 -0.243 3.720 3.960 0.005 0.000 0.261 214 G C 0.073 175.009 174.900 0.060 0.000 0.980 214 G CA -0.126 44.996 45.100 0.036 0.000 0.632 214 G HN 0.526 nan 8.290 nan 0.000 0.533 215 I N 2.025 122.637 120.570 0.069 0.000 2.359 215 I HA 0.564 4.737 4.170 0.005 0.000 0.284 215 I C 1.122 177.276 176.117 0.062 0.000 1.018 215 I CA -0.180 61.156 61.300 0.060 0.000 1.173 215 I CB 1.240 39.247 38.000 0.012 0.000 1.326 215 I HN 0.176 nan 8.210 nan 0.000 0.462 216 G N 4.381 113.237 108.800 0.093 0.000 2.671 216 G HA2 0.278 4.241 3.960 0.005 0.000 0.275 216 G HA3 0.278 4.241 3.960 0.005 0.000 0.275 216 G C 0.677 175.640 174.900 0.105 0.000 1.368 216 G CA -0.487 44.672 45.100 0.098 0.000 1.044 216 G HN 0.625 nan 8.290 nan 0.000 0.543 217 R N -1.584 118.985 120.500 0.115 0.000 2.096 217 R HA -0.101 4.242 4.340 0.005 0.000 0.235 217 R C 2.115 178.489 176.300 0.123 0.000 1.127 217 R CA 1.697 57.858 56.100 0.101 0.000 0.968 217 R CB -0.324 30.037 30.300 0.100 0.000 0.861 217 R HN 0.650 nan 8.270 nan 0.000 0.440 218 W N 0.992 122.311 121.300 0.031 0.000 2.353 218 W HA -0.161 4.501 4.660 0.004 0.000 0.319 218 W C 1.930 178.493 176.519 0.072 0.000 1.207 218 W CA 2.304 59.675 57.345 0.044 0.000 1.291 218 W CB -0.698 28.780 29.460 0.030 0.000 1.159 218 W HN -0.039 nan 8.180 nan 0.000 0.478 219 T N 0.859 115.542 114.554 0.214 0.000 2.699 219 T HA -0.256 4.097 4.350 0.005 0.000 0.268 219 T C 1.884 176.520 174.700 -0.107 0.000 1.036 219 T CA 2.131 64.244 62.100 0.021 0.000 1.147 219 T CB -1.010 67.968 68.868 0.184 0.000 0.862 219 T HN 0.304 nan 8.240 nan 0.000 0.446 220 A N 1.901 124.674 122.820 -0.078 0.000 1.873 220 A HA -0.131 4.192 4.320 0.005 0.000 0.215 220 A C 2.186 179.686 177.584 -0.139 0.000 1.186 220 A CA 1.770 53.743 52.037 -0.107 0.000 0.616 220 A CB -0.840 18.120 19.000 -0.067 0.000 0.823 220 A HN 0.617 nan 8.150 nan 0.000 0.442 221 N N -1.873 116.736 118.700 -0.151 0.000 2.058 221 N HA -0.206 4.536 4.740 0.005 0.000 0.191 221 N C 1.801 177.149 175.510 -0.270 0.000 1.037 221 N CA 1.635 54.577 53.050 -0.180 0.000 0.848 221 N CB -0.331 38.055 38.487 -0.169 0.000 1.021 221 N HN 0.569 nan 8.380 nan 0.000 0.422 222 Y N 0.789 120.763 120.300 -0.543 0.000 2.274 222 Y HA -0.198 4.354 4.550 0.004 0.000 0.290 222 Y C 2.019 177.696 175.900 -0.373 0.000 1.145 222 Y CA 1.154 58.921 58.100 -0.555 0.000 1.203 222 Y CB -0.404 37.473 38.460 -0.972 0.000 0.984 222 Y HN 0.065 nan 8.280 nan 0.000 0.533 223 F N 0.172 119.809 119.950 -0.523 0.000 2.206 223 F HA -0.037 4.492 4.527 0.003 0.000 0.298 223 F C 2.258 177.600 175.800 -0.763 0.000 1.090 223 F CA 1.283 58.909 58.000 -0.622 0.000 1.323 223 F CB -0.831 37.826 39.000 -0.572 0.000 1.028 223 F HN 0.029 nan 8.300 nan 0.000 0.492 224 A N 0.774 123.141 122.820 -0.756 0.000 1.877 224 A HA -0.145 4.178 4.320 0.005 0.000 0.216 224 A C 2.293 179.611 177.584 -0.443 0.000 1.186 224 A CA 1.683 53.321 52.037 -0.665 0.000 0.620 224 A CB -1.291 17.601 19.000 -0.179 0.000 0.822 224 A HN 0.561 nan 8.150 nan 0.000 0.443 225 L N -1.007 119.966 121.223 -0.418 0.000 1.970 225 L HA -0.203 4.140 4.340 0.005 0.000 0.212 225 L C 2.763 179.368 176.870 -0.443 0.000 1.071 225 L CA 1.689 56.304 54.840 -0.375 0.000 0.751 225 L CB -0.263 41.577 42.059 -0.365 0.000 0.889 225 L HN 0.265 nan 8.230 nan 0.000 0.432 226 R N -0.367 119.769 120.500 -0.607 0.000 2.062 226 R HA -0.016 4.327 4.340 0.005 0.000 0.226 226 R C 2.161 178.137 176.300 -0.541 0.000 1.125 226 R CA 1.265 57.033 56.100 -0.553 0.000 0.966 226 R CB -1.057 28.844 30.300 -0.665 0.000 0.861 226 R HN 0.561 nan 8.270 nan 0.000 0.433 227 G N -0.438 107.863 108.800 -0.831 0.000 2.422 227 G HA2 -0.185 3.778 3.960 0.005 0.000 0.218 227 G HA3 -0.185 3.778 3.960 0.005 0.000 0.218 227 G C 0.735 175.278 174.900 -0.595 0.000 1.140 227 G CA 0.261 44.776 45.100 -0.976 0.000 0.775 227 G HN 0.307 nan 8.290 nan 0.000 0.545 228 W N -0.581 120.378 121.300 -0.569 0.000 2.998 228 W HA 0.348 5.009 4.660 0.003 0.000 0.336 228 W C 0.774 177.134 176.519 -0.265 0.000 1.112 228 W CA -0.514 56.620 57.345 -0.352 0.000 1.682 228 W CB -0.184 29.095 29.460 -0.302 0.000 1.065 228 W HN 0.255 nan 8.180 nan 0.000 0.570 229 Q N -0.504 119.224 119.800 -0.119 0.000 2.475 229 Q HA -0.170 4.173 4.340 0.005 0.000 0.280 229 Q C 0.319 176.269 176.000 -0.083 0.000 1.234 229 Q CA 0.999 56.715 55.803 -0.144 0.000 0.873 229 Q CB -2.119 26.550 28.738 -0.115 0.000 1.256 229 Q HN 0.153 nan 8.270 nan 0.000 0.475 230 A N 0.547 123.339 122.820 -0.046 0.000 2.492 230 A HA 0.231 4.554 4.320 0.005 0.000 0.254 230 A C 0.966 178.514 177.584 -0.061 0.000 1.091 230 A CA -0.095 51.938 52.037 -0.006 0.000 0.768 230 A CB 0.446 19.479 19.000 0.055 0.000 1.028 230 A HN 0.162 nan 8.150 nan 0.000 0.498 231 K N 1.291 121.693 120.400 0.004 0.000 2.459 231 K HA 0.010 4.333 4.320 0.005 0.000 0.193 231 K C -0.160 176.501 176.600 0.101 0.000 1.030 231 K CA 0.659 56.976 56.287 0.051 0.000 1.026 231 K CB 0.172 32.907 32.500 0.393 0.000 0.809 231 K HN 0.737 nan 8.250 nan 0.000 0.504 232 D N 0.949 121.369 120.400 0.033 0.000 2.963 232 D HA 0.066 4.709 4.640 0.005 0.000 0.361 232 D C -1.193 175.131 176.300 0.040 0.000 1.317 232 D CA -0.416 53.606 54.000 0.037 0.000 0.832 232 D CB 0.252 41.022 40.800 -0.049 0.000 1.135 232 D HN -0.116 nan 8.370 nan 0.000 0.476 233 V N -1.213 118.720 119.914 0.032 0.000 2.789 233 V HA 0.746 4.869 4.120 0.005 0.000 0.311 233 V C -1.218 174.916 176.094 0.067 0.000 1.073 233 V CA -0.864 61.457 62.300 0.035 0.000 0.921 233 V CB 1.727 33.531 31.823 -0.031 0.000 1.009 233 V HN 0.007 nan 8.190 nan 0.000 0.426 234 F N 3.891 123.798 119.950 -0.072 0.000 2.575 234 F HA 0.823 5.353 4.527 0.005 0.000 0.330 234 F C -0.370 175.361 175.800 -0.114 0.000 1.056 234 F CA -1.213 56.729 58.000 -0.097 0.000 0.964 234 F CB 2.270 41.251 39.000 -0.031 0.000 1.258 234 F HN 0.488 nan 8.300 nan 0.000 0.484 235 L N 6.045 126.884 121.223 -0.639 0.000 2.719 235 L HA 0.361 4.703 4.340 0.005 0.000 0.236 235 L C -1.678 175.128 176.870 -0.106 0.000 1.221 235 L CA -1.646 53.010 54.840 -0.308 0.000 1.048 235 L CB 0.360 42.209 42.059 -0.350 0.000 1.364 235 L HN 0.342 nan 8.230 nan 0.000 0.447 236 P HA -0.161 nan 4.420 nan 0.000 0.223 236 P C 0.290 177.667 177.300 0.128 0.000 1.144 236 P CA 1.266 64.465 63.100 0.164 0.000 0.783 236 P CB 0.503 32.296 31.700 0.155 0.000 0.771 237 D N -0.561 119.943 120.400 0.173 0.000 2.354 237 D HA -0.005 4.638 4.640 0.005 0.000 0.209 237 D C 0.478 176.948 176.300 0.282 0.000 1.015 237 D CA 0.175 54.308 54.000 0.221 0.000 0.867 237 D CB -0.201 40.758 40.800 0.266 0.000 0.933 237 D HN 0.229 nan 8.370 nan 0.000 0.520 238 D N -0.357 120.258 120.400 0.358 0.000 2.449 238 D HA -0.155 4.488 4.640 0.005 0.000 0.236 238 D C 1.064 177.545 176.300 0.301 0.000 1.149 238 D CA 0.054 54.309 54.000 0.424 0.000 0.878 238 D CB 0.813 41.912 40.800 0.499 0.000 1.198 238 D HN -0.114 nan 8.370 nan 0.000 0.446 239 Y N 3.475 123.832 120.300 0.096 0.000 2.070 239 Y HA -0.149 4.404 4.550 0.005 0.000 0.279 239 Y C 1.830 177.801 175.900 0.119 0.000 1.134 239 Y CA 1.514 59.640 58.100 0.044 0.000 1.113 239 Y CB -0.745 37.681 38.460 -0.055 0.000 0.981 239 Y HN 0.527 nan 8.280 nan 0.000 0.487 240 L N 0.179 121.498 121.223 0.159 0.000 2.129 240 L HA -0.218 4.125 4.340 0.005 0.000 0.212 240 L C 2.046 179.041 176.870 0.209 0.000 1.087 240 L CA 1.579 56.465 54.840 0.078 0.000 0.757 240 L CB -0.993 41.118 42.059 0.087 0.000 0.896 240 L HN 0.352 nan 8.230 nan 0.000 0.434 241 I N -0.414 120.356 120.570 0.334 0.000 2.315 241 I HA -0.239 3.934 4.170 0.005 0.000 0.248 241 I C 2.388 178.741 176.117 0.392 0.000 1.117 241 I CA 1.180 62.703 61.300 0.372 0.000 1.404 241 I CB -0.949 37.180 38.000 0.215 0.000 1.071 241 I HN 0.383 nan 8.210 nan 0.000 0.419 242 K N 0.335 120.863 120.400 0.212 0.000 2.097 242 K HA -0.183 4.140 4.320 0.005 0.000 0.206 242 K C 1.989 178.669 176.600 0.133 0.000 1.049 242 K CA 1.162 57.547 56.287 0.164 0.000 0.933 242 K CB -0.141 32.402 32.500 0.071 0.000 0.717 242 K HN 0.441 nan 8.250 nan 0.000 0.442 243 Q N 0.114 119.923 119.800 0.014 0.000 2.224 243 Q HA -0.038 4.304 4.340 0.005 0.000 0.203 243 Q C 1.873 177.921 176.000 0.080 0.000 0.970 243 Q CA 0.760 56.551 55.803 -0.021 0.000 0.865 243 Q CB 0.154 28.804 28.738 -0.146 0.000 0.922 243 Q HN 0.147 nan 8.270 nan 0.000 0.445 244 R N -0.363 120.250 120.500 0.187 0.000 2.236 244 R HA 0.027 4.370 4.340 0.005 0.000 0.208 244 R C -0.045 176.265 176.300 0.017 0.000 1.036 244 R CA 0.608 56.810 56.100 0.169 0.000 1.001 244 R CB 0.375 30.813 30.300 0.230 0.000 0.896 244 R HN 0.163 nan 8.270 nan 0.000 0.464 245 F N 0.818 120.879 119.950 0.185 0.000 2.584 245 F HA 0.360 4.890 4.527 0.005 0.000 0.328 245 F C -2.262 173.579 175.800 0.068 0.000 1.407 245 F CA -2.937 55.144 58.000 0.136 0.000 1.145 245 F CB 1.052 40.136 39.000 0.139 0.000 1.440 245 F HN -0.266 nan 8.300 nan 0.000 0.580 246 P HA 0.169 nan 4.420 nan 0.000 0.265 246 P C 1.031 178.386 177.300 0.091 0.000 1.193 246 P CA 1.149 64.303 63.100 0.091 0.000 0.765 246 P CB 0.855 32.577 31.700 0.037 0.000 0.823 247 G N 1.862 110.708 108.800 0.078 0.000 2.245 247 G HA2 -0.301 3.662 3.960 0.005 0.000 0.264 247 G HA3 -0.301 3.662 3.960 0.005 0.000 0.264 247 G C 0.173 175.122 174.900 0.081 0.000 0.985 247 G CA -0.022 45.119 45.100 0.067 0.000 0.625 247 G HN 0.470 nan 8.290 nan 0.000 0.536 248 M N 1.944 121.613 119.600 0.114 0.000 2.318 248 M HA 0.459 4.942 4.480 0.005 0.000 0.347 248 M C 0.968 177.319 176.300 0.085 0.000 1.175 248 M CA -0.017 55.349 55.300 0.109 0.000 1.075 248 M CB 1.459 34.151 32.600 0.153 0.000 1.614 248 M HN 0.341 nan 8.290 nan 0.000 0.456 249 T N -0.654 113.937 114.554 0.062 0.000 2.922 249 T HA 0.323 4.676 4.350 0.005 0.000 0.285 249 T C -2.168 172.554 174.700 0.037 0.000 1.005 249 T CA -1.789 60.342 62.100 0.051 0.000 1.061 249 T CB 0.883 69.777 68.868 0.043 0.000 1.007 249 T HN 0.366 nan 8.240 nan 0.000 0.502 250 P HA -0.241 nan 4.420 nan 0.000 0.220 250 P C 1.534 178.848 177.300 0.023 0.000 1.155 250 P CA 1.991 65.115 63.100 0.040 0.000 0.880 250 P CB -0.215 31.519 31.700 0.058 0.000 0.790 251 A N -1.204 121.630 122.820 0.024 0.000 2.016 251 A HA -0.189 4.133 4.320 0.005 0.000 0.217 251 A C 2.180 179.768 177.584 0.007 0.000 1.162 251 A CA 1.228 53.274 52.037 0.015 0.000 0.662 251 A CB -0.893 18.118 19.000 0.019 0.000 0.812 251 A HN 0.226 nan 8.150 nan 0.000 0.450 252 Q N -0.370 119.440 119.800 0.016 0.000 2.049 252 Q HA -0.025 4.318 4.340 0.005 0.000 0.198 252 Q C 1.983 177.995 176.000 0.019 0.000 0.971 252 Q CA 1.350 57.174 55.803 0.035 0.000 0.833 252 Q CB -0.292 28.482 28.738 0.060 0.000 0.896 252 Q HN 0.699 nan 8.270 nan 0.000 0.434 253 I N 0.609 121.141 120.570 -0.063 0.000 2.208 253 I HA -0.299 3.874 4.170 0.005 0.000 0.245 253 I C 2.654 178.631 176.117 -0.234 0.000 1.097 253 I CA 1.167 62.298 61.300 -0.282 0.000 1.363 253 I CB -0.303 37.451 38.000 -0.410 0.000 1.051 253 I HN 0.168 nan 8.210 nan 0.000 0.413 254 R N 0.770 121.202 120.500 -0.113 0.000 2.115 254 R HA -0.147 4.196 4.340 0.005 0.000 0.230 254 R C 2.489 178.736 176.300 -0.089 0.000 1.111 254 R CA 1.020 57.067 56.100 -0.088 0.000 0.976 254 R CB -0.131 30.162 30.300 -0.011 0.000 0.870 254 R HN 0.270 nan 8.270 nan 0.000 0.445 255 R N -0.534 119.937 120.500 -0.049 0.000 2.090 255 R HA -0.160 4.182 4.340 0.005 0.000 0.228 255 R C 1.808 178.060 176.300 -0.080 0.000 1.110 255 R CA 1.204 57.273 56.100 -0.052 0.000 0.973 255 R CB -0.307 29.980 30.300 -0.022 0.000 0.869 255 R HN 0.239 nan 8.270 nan 0.000 0.440 256 Y N 0.799 120.987 120.300 -0.186 0.000 2.163 256 Y HA -0.073 4.479 4.550 0.005 0.000 0.288 256 Y C 2.132 177.766 175.900 -0.443 0.000 1.136 256 Y CA 1.554 59.518 58.100 -0.227 0.000 1.147 256 Y CB -0.392 38.031 38.460 -0.063 0.000 0.987 256 Y HN 0.153 nan 8.280 nan 0.000 0.509 257 A N 0.155 122.850 122.820 -0.208 0.000 2.125 257 A HA -0.186 4.137 4.320 0.005 0.000 0.219 257 A C 1.919 179.350 177.584 -0.255 0.000 1.156 257 A CA 1.594 53.410 52.037 -0.368 0.000 0.671 257 A CB -0.710 17.779 19.000 -0.852 0.000 0.794 257 A HN 0.662 nan 8.150 nan 0.000 0.459 258 E N -0.129 119.931 120.200 -0.234 0.000 2.331 258 E HA -0.240 4.113 4.350 0.005 0.000 0.199 258 E C 2.064 178.536 176.600 -0.214 0.000 1.008 258 E CA 1.160 57.458 56.400 -0.170 0.000 0.843 258 E CB -0.226 29.386 29.700 -0.147 0.000 0.761 258 E HN 0.865 nan 8.360 nan 0.000 0.507 259 R N 0.359 120.616 120.500 -0.405 0.000 2.148 259 R HA -0.088 4.255 4.340 0.005 0.000 0.227 259 R C 1.199 177.316 176.300 -0.305 0.000 1.103 259 R CA 0.890 56.717 56.100 -0.456 0.000 0.983 259 R CB -0.168 29.687 30.300 -0.742 0.000 0.874 259 R HN 0.193 nan 8.270 nan 0.000 0.451 260 W N 2.464 123.768 121.300 0.006 0.000 3.353 260 W HA 0.268 4.931 4.660 0.005 0.000 0.304 260 W C 0.241 176.796 176.519 0.060 0.000 1.273 260 W CA -0.947 56.438 57.345 0.067 0.000 1.773 260 W CB -0.289 29.235 29.460 0.107 0.000 1.095 260 W HN 0.083 nan 8.180 nan 0.000 0.676 261 K N 3.098 123.574 120.400 0.128 0.000 2.414 261 K HA -0.041 4.282 4.320 0.005 0.000 0.272 261 K C -1.484 175.058 176.600 -0.096 0.000 0.993 261 K CA -0.404 55.884 56.287 0.002 0.000 0.964 261 K CB 1.024 33.489 32.500 -0.058 0.000 0.925 261 K HN -0.217 nan 8.250 nan 0.000 0.487 262 P HA 0.125 nan 4.420 nan 0.000 0.240 262 P C -1.180 175.793 177.300 -0.545 0.000 1.854 262 P CA -0.204 62.614 63.100 -0.470 0.000 1.081 262 P CB -0.304 31.022 31.700 -0.622 0.000 1.646 263 W N -0.192 121.203 121.300 0.158 0.000 2.128 263 W HA 0.405 5.068 4.660 0.004 0.000 0.356 263 W C 1.635 178.289 176.519 0.224 0.000 0.891 263 W CA -0.625 56.853 57.345 0.221 0.000 2.408 263 W CB 0.412 29.999 29.460 0.211 0.000 1.234 263 W HN -0.097 nan 8.180 nan 0.000 0.597 264 R N 0.068 120.775 120.500 0.345 0.000 2.127 264 R HA -0.149 4.194 4.340 0.005 0.000 0.238 264 R C 2.041 178.489 176.300 0.247 0.000 1.134 264 R CA 1.816 58.123 56.100 0.344 0.000 0.975 264 R CB -0.282 30.199 30.300 0.301 0.000 0.865 264 R HN 0.065 nan 8.270 nan 0.000 0.447 265 S N -0.066 115.691 115.700 0.094 0.000 2.370 265 S HA -0.166 4.307 4.470 0.005 0.000 0.226 265 S C 1.576 176.051 174.600 -0.208 0.000 1.033 265 S CA 1.327 59.444 58.200 -0.138 0.000 1.011 265 S CB -0.297 62.741 63.200 -0.270 0.000 0.852 265 S HN 0.319 nan 8.310 nan 0.000 0.457 266 Y N 1.695 121.984 120.300 -0.018 0.000 2.163 266 Y HA -0.076 4.477 4.550 0.005 0.000 0.288 266 Y C 2.700 178.522 175.900 -0.129 0.000 1.136 266 Y CA 0.605 58.633 58.100 -0.120 0.000 1.147 266 Y CB -1.070 37.342 38.460 -0.080 0.000 0.987 266 Y HN 0.246 nan 8.280 nan 0.000 0.509 267 A N 0.155 123.021 122.820 0.078 0.000 1.873 267 A HA -0.250 4.072 4.320 0.005 0.000 0.218 267 A C 2.231 179.705 177.584 -0.184 0.000 1.193 267 A CA 1.929 53.836 52.037 -0.218 0.000 0.629 267 A CB -1.295 17.414 19.000 -0.484 0.000 0.826 267 A HN 0.452 nan 8.150 nan 0.000 0.447 268 L N -0.235 120.946 121.223 -0.071 0.000 2.051 268 L HA -0.200 4.142 4.340 0.005 0.000 0.214 268 L C 2.260 178.882 176.870 -0.413 0.000 1.076 268 L CA 1.939 56.532 54.840 -0.411 0.000 0.758 268 L CB -0.528 41.088 42.059 -0.738 0.000 0.890 268 L HN 0.439 nan 8.230 nan 0.000 0.433 269 L N -1.586 119.495 121.223 -0.238 0.000 2.027 269 L HA -0.218 4.125 4.340 0.005 0.000 0.206 269 L C 2.513 179.416 176.870 0.055 0.000 1.074 269 L CA 1.505 56.345 54.840 0.000 0.000 0.745 269 L CB -0.739 41.214 42.059 -0.177 0.000 0.898 269 L HN 0.375 nan 8.230 nan 0.000 0.433 270 H N -0.266 118.746 119.070 -0.096 0.000 2.290 270 H HA -0.178 4.382 4.556 0.005 0.000 0.298 270 H C 2.336 177.603 175.328 -0.101 0.000 1.087 270 H CA 1.924 57.893 56.048 -0.132 0.000 1.291 270 H CB -0.026 29.585 29.762 -0.253 0.000 1.369 270 H HN 0.189 nan 8.280 nan 0.000 0.492 271 I N -0.603 119.873 120.570 -0.158 0.000 2.264 271 I HA -0.330 3.843 4.170 0.005 0.000 0.248 271 I C 1.935 178.075 176.117 0.039 0.000 1.111 271 I CA 0.792 61.897 61.300 -0.325 0.000 1.382 271 I CB -0.242 37.401 38.000 -0.596 0.000 1.060 271 I HN 0.429 nan 8.210 nan 0.000 0.418 272 W N 0.836 122.105 121.300 -0.051 0.000 2.338 272 W HA -0.204 4.458 4.660 0.004 0.000 0.304 272 W C 1.458 177.880 176.519 -0.162 0.000 1.212 272 W CA 1.018 58.337 57.345 -0.043 0.000 1.264 272 W CB -0.793 28.727 29.460 0.099 0.000 1.142 272 W HN 0.137 nan 8.180 nan 0.000 0.512 273 Y N -0.266 120.204 120.300 0.284 0.000 2.897 273 Y HA 0.268 4.820 4.550 0.005 0.000 0.372 273 Y C -0.081 175.904 175.900 0.141 0.000 1.034 273 Y CA 0.291 58.519 58.100 0.214 0.000 1.627 273 Y CB -0.197 38.421 38.460 0.263 0.000 1.474 273 Y HN -0.393 nan 8.280 nan 0.000 0.517 274 T N -0.720 113.937 114.554 0.171 0.000 3.176 274 T HA 0.069 4.422 4.350 0.005 0.000 0.337 274 T C 0.854 175.647 174.700 0.155 0.000 0.957 274 T CA -0.599 61.602 62.100 0.168 0.000 1.092 274 T CB 1.029 70.008 68.868 0.185 0.000 1.018 274 T HN 0.408 nan 8.240 nan 0.000 0.473 275 E N 2.630 122.897 120.200 0.112 0.000 2.085 275 E HA -0.142 4.211 4.350 0.005 0.000 0.194 275 E C 2.226 178.885 176.600 0.099 0.000 0.994 275 E CA 1.602 58.052 56.400 0.083 0.000 0.801 275 E CB -0.046 29.687 29.700 0.054 0.000 0.743 275 E HN 0.773 nan 8.360 nan 0.000 0.453 276 G N 0.657 109.520 108.800 0.105 0.000 2.402 276 G HA2 -0.247 3.716 3.960 0.005 0.000 0.216 276 G HA3 -0.247 3.716 3.960 0.005 0.000 0.216 276 G C 0.323 175.277 174.900 0.091 0.000 1.162 276 G CA 0.093 45.240 45.100 0.078 0.000 0.777 276 G HN 0.338 nan 8.290 nan 0.000 0.539 277 W N 2.303 123.591 121.300 -0.020 0.000 2.687 277 W HA 0.154 4.818 4.660 0.006 0.000 0.330 277 W C 0.608 177.065 176.519 -0.102 0.000 1.099 277 W CA 1.234 58.552 57.345 -0.045 0.000 1.337 277 W CB 0.303 29.740 29.460 -0.038 0.000 1.164 277 W HN 0.487 nan 8.180 nan 0.000 0.568 278 Q N 5.112 124.184 119.800 -1.213 0.000 2.545 278 Q HA 0.358 4.701 4.340 0.005 0.000 0.273 278 Q C -2.818 172.095 176.000 -1.811 0.000 0.975 278 Q CA -1.945 53.143 55.803 -1.191 0.000 0.876 278 Q CB 1.891 30.317 28.738 -0.521 0.000 1.472 278 Q HN 0.215 nan 8.270 nan 0.000 0.389 279 P HA 0.066 nan 4.420 nan 0.000 0.273 279 P C -0.841 176.320 177.300 -0.231 0.000 1.250 279 P CA -0.023 62.651 63.100 -0.711 0.000 0.793 279 P CB 0.576 31.980 31.700 -0.494 0.000 1.011 280 D N 1.245 121.728 120.400 0.138 0.000 2.380 280 D HA 0.090 4.732 4.640 0.005 0.000 0.230 280 D C 0.063 176.438 176.300 0.124 0.000 1.154 280 D CA 0.006 54.063 54.000 0.095 0.000 0.859 280 D CB 0.382 41.246 40.800 0.107 0.000 1.045 280 D HN 0.329 nan 8.370 nan 0.000 0.495 281 E N 1.562 121.788 120.200 0.043 0.000 1.855 281 E HA 0.201 4.554 4.350 0.005 0.000 0.259 281 E C 0.527 177.150 176.600 0.038 0.000 1.229 281 E CA -0.234 56.194 56.400 0.046 0.000 1.042 281 E CB 0.212 29.919 29.700 0.010 0.000 1.079 281 E HN 0.396 nan 8.360 nan 0.000 0.434 282 A N 0.000 122.852 122.820 0.053 0.000 2.254 282 A HA 0.000 4.323 4.320 0.005 0.000 0.244 282 A CA 0.000 52.045 52.037 0.014 0.000 0.836 282 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486