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 1v2a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYYYSLISP PCQSAILLAK KLGITLNLKK TNVHDPVERD ALTKLNPQHT DATA SEQUENCE IPTLVDNGHV VWESYAIVLY LVETYAKDDT LYPKDPKVRS VVNQRLFFDI DATA SEQUENCE GTLYKRIIDV IHLVMKKEQP SDEQMEKLKG ALDLLEQFVT ERAYAAADHL DATA SEQUENCE TVADICLLGT VTALNWLKHD LEPFPHIRAW LERVRAEMPD YEEFSKQVAD DATA SEQUENCE DTLAS 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 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.739 32.600 0.231 0.000 1.302 2 D N 1.029 121.529 120.400 0.167 0.000 2.283 2 D HA 0.475 5.187 4.640 0.119 0.000 0.248 2 D C -1.657 174.789 176.300 0.243 0.000 1.072 2 D CA 0.400 54.485 54.000 0.141 0.000 0.929 2 D CB 1.501 42.376 40.800 0.126 0.000 1.182 2 D HN 0.568 nan 8.370 nan 0.000 0.433 3 Y N 1.807 122.084 120.300 -0.039 0.000 2.373 3 Y HA 0.215 4.835 4.550 0.116 0.000 0.327 3 Y C -1.476 174.453 175.900 0.049 0.000 1.036 3 Y CA -0.928 57.194 58.100 0.036 0.000 1.265 3 Y CB 0.182 38.608 38.460 -0.057 0.000 1.108 3 Y HN 0.204 nan 8.280 nan 0.000 0.471 4 Y N 7.363 127.599 120.300 -0.107 0.000 2.436 4 Y HA 0.366 4.987 4.550 0.118 0.000 0.343 4 Y C -0.091 175.685 175.900 -0.207 0.000 1.008 4 Y CA 0.016 58.069 58.100 -0.079 0.000 1.241 4 Y CB 0.037 38.450 38.460 -0.078 0.000 1.153 4 Y HN 0.631 nan 8.280 nan 0.000 0.521 5 Y N -0.799 119.345 120.300 -0.259 0.000 3.008 5 Y HA 0.769 5.389 4.550 0.117 0.000 0.306 5 Y C -1.186 174.669 175.900 -0.074 0.000 1.643 5 Y CA -1.303 56.646 58.100 -0.252 0.000 1.087 5 Y CB 1.538 39.756 38.460 -0.404 0.000 1.760 5 Y HN 0.288 nan 8.280 nan 0.000 0.438 6 S N 0.212 115.641 115.700 -0.452 0.000 2.590 6 S HA 0.306 4.848 4.470 0.119 0.000 0.286 6 S C -0.374 174.248 174.600 0.036 0.000 1.147 6 S CA -0.754 57.200 58.200 -0.410 0.000 0.963 6 S CB 0.976 64.076 63.200 -0.167 0.000 1.124 6 S HN 0.875 nan 8.310 nan 0.000 0.458 7 L N 3.761 125.055 121.223 0.117 0.000 2.261 7 L HA -0.095 4.316 4.340 0.119 0.000 0.216 7 L C 1.451 178.417 176.870 0.160 0.000 1.114 7 L CA 1.131 56.118 54.840 0.245 0.000 0.777 7 L CB -0.348 41.806 42.059 0.158 0.000 0.910 7 L HN 0.708 nan 8.230 nan 0.000 0.440 8 I N -1.160 119.485 120.570 0.125 0.000 2.676 8 I HA -0.130 4.112 4.170 0.119 0.000 0.259 8 I C 1.563 177.804 176.117 0.206 0.000 1.194 8 I CA 0.619 62.030 61.300 0.184 0.000 1.473 8 I CB -0.374 37.730 38.000 0.174 0.000 1.096 8 I HN 0.019 nan 8.210 nan 0.000 0.443 9 S N 1.643 117.437 115.700 0.157 0.000 2.430 9 S HA 0.169 4.711 4.470 0.119 0.000 0.282 9 S C -1.434 173.259 174.600 0.155 0.000 1.186 9 S CA -1.233 57.053 58.200 0.144 0.000 1.060 9 S CB 0.584 63.845 63.200 0.102 0.000 0.966 9 S HN -0.075 nan 8.310 nan 0.000 0.501 10 P HA -0.086 nan 4.420 nan 0.000 0.216 10 P C -1.589 175.692 177.300 -0.032 0.000 1.157 10 P CA 1.352 64.511 63.100 0.098 0.000 0.880 10 P CB -0.703 31.068 31.700 0.117 0.000 0.791 11 P HA -0.112 nan 4.420 nan 0.000 0.218 11 P C 0.960 178.243 177.300 -0.028 0.000 1.148 11 P CA 1.276 64.267 63.100 -0.182 0.000 0.822 11 P CB -0.538 31.057 31.700 -0.176 0.000 0.784 12 C N -1.353 118.001 119.300 0.089 0.000 2.432 12 C HA -0.069 4.463 4.460 0.119 0.000 0.282 12 C C 2.559 177.730 174.990 0.302 0.000 1.388 12 C CA 0.606 59.765 59.018 0.235 0.000 1.777 12 C CB -1.676 26.226 27.740 0.271 0.000 1.882 12 C HN 0.350 nan 8.230 nan 0.000 0.520 13 Q N 0.858 120.792 119.800 0.224 0.000 2.167 13 Q HA -0.120 4.292 4.340 0.119 0.000 0.202 13 Q C 2.333 178.387 176.000 0.091 0.000 0.970 13 Q CA 1.623 57.576 55.803 0.249 0.000 0.855 13 Q CB -0.124 28.815 28.738 0.336 0.000 0.911 13 Q HN 0.705 nan 8.270 nan 0.000 0.438 14 S N 1.452 117.169 115.700 0.029 0.000 2.377 14 S HA -0.284 4.257 4.470 0.119 0.000 0.224 14 S C 2.152 176.706 174.600 -0.077 0.000 1.042 14 S CA 1.403 59.578 58.200 -0.043 0.000 1.086 14 S CB -0.597 62.541 63.200 -0.103 0.000 0.995 14 S HN 0.552 nan 8.310 nan 0.000 0.428 15 A N 1.023 123.799 122.820 -0.073 0.000 1.940 15 A HA -0.041 4.351 4.320 0.119 0.000 0.219 15 A C 2.161 179.576 177.584 -0.283 0.000 1.176 15 A CA 1.291 53.219 52.037 -0.182 0.000 0.631 15 A CB -0.770 18.076 19.000 -0.258 0.000 0.814 15 A HN 0.479 nan 8.150 nan 0.000 0.446 16 I N -1.063 119.356 120.570 -0.252 0.000 2.226 16 I HA -0.227 4.014 4.170 0.119 0.000 0.245 16 I C 2.299 178.272 176.117 -0.239 0.000 1.100 16 I CA 0.850 62.004 61.300 -0.244 0.000 1.374 16 I CB -0.143 37.816 38.000 -0.068 0.000 1.057 16 I HN 0.248 nan 8.210 nan 0.000 0.413 17 L N -0.085 120.976 121.223 -0.269 0.000 2.027 17 L HA -0.190 4.221 4.340 0.119 0.000 0.206 17 L C 2.212 178.969 176.870 -0.188 0.000 1.074 17 L CA 1.597 56.250 54.840 -0.311 0.000 0.745 17 L CB -1.040 40.828 42.059 -0.319 0.000 0.898 17 L HN 0.224 nan 8.230 nan 0.000 0.433 18 L N -0.466 120.667 121.223 -0.149 0.000 2.012 18 L HA -0.240 4.172 4.340 0.119 0.000 0.210 18 L C 2.475 179.273 176.870 -0.121 0.000 1.073 18 L CA 2.150 56.926 54.840 -0.107 0.000 0.748 18 L CB -0.837 41.171 42.059 -0.086 0.000 0.891 18 L HN 0.331 nan 8.230 nan 0.000 0.431 19 A N 0.061 122.783 122.820 -0.163 0.000 1.917 19 A HA -0.268 4.124 4.320 0.119 0.000 0.219 19 A C 2.249 179.736 177.584 -0.163 0.000 1.182 19 A CA 2.079 54.008 52.037 -0.181 0.000 0.633 19 A CB -0.417 18.442 19.000 -0.235 0.000 0.819 19 A HN 0.529 nan 8.150 nan 0.000 0.448 20 K N -0.715 119.595 120.400 -0.151 0.000 2.097 20 K HA -0.074 4.318 4.320 0.119 0.000 0.205 20 K C 2.072 178.614 176.600 -0.097 0.000 1.050 20 K CA 1.064 57.279 56.287 -0.120 0.000 0.938 20 K CB -0.108 32.321 32.500 -0.118 0.000 0.718 20 K HN 0.143 nan 8.250 nan 0.000 0.442 21 K N 1.214 121.558 120.400 -0.093 0.000 2.097 21 K HA -0.070 4.321 4.320 0.119 0.000 0.206 21 K C 1.877 178.439 176.600 -0.064 0.000 1.049 21 K CA 1.279 57.527 56.287 -0.066 0.000 0.933 21 K CB -0.106 32.361 32.500 -0.055 0.000 0.717 21 K HN 0.186 nan 8.250 nan 0.000 0.442 22 L N -0.837 120.338 121.223 -0.081 0.000 2.509 22 L HA 0.116 4.528 4.340 0.119 0.000 0.222 22 L C 1.017 177.816 176.870 -0.119 0.000 1.123 22 L CA 0.444 55.234 54.840 -0.083 0.000 0.856 22 L CB -0.130 41.883 42.059 -0.076 0.000 0.985 22 L HN 0.293 nan 8.230 nan 0.000 0.456 23 G N 2.037 110.759 108.800 -0.130 0.000 2.225 23 G HA2 -0.232 3.799 3.960 0.119 0.000 0.264 23 G HA3 -0.232 3.799 3.960 0.119 0.000 0.264 23 G C 0.134 174.916 174.900 -0.197 0.000 1.060 23 G CA 0.508 45.527 45.100 -0.135 0.000 0.833 23 G HN 0.300 nan 8.290 nan 0.000 0.498 24 I N -2.652 117.751 120.570 -0.279 0.000 2.797 24 I HA 0.838 5.080 4.170 0.119 0.000 0.307 24 I C -0.015 175.929 176.117 -0.288 0.000 1.033 24 I CA -1.217 59.840 61.300 -0.405 0.000 1.071 24 I CB 1.373 38.844 38.000 -0.881 0.000 1.255 24 I HN -0.052 nan 8.210 nan 0.000 0.445 25 T N 5.892 120.301 114.554 -0.242 0.000 2.767 25 T HA 0.599 5.021 4.350 0.119 0.000 0.284 25 T C 0.149 174.776 174.700 -0.122 0.000 0.973 25 T CA -0.365 61.644 62.100 -0.152 0.000 0.996 25 T CB 1.019 69.829 68.868 -0.097 0.000 0.927 25 T HN 0.401 nan 8.240 nan 0.000 0.456 26 L N 3.513 124.662 121.223 -0.125 0.000 2.307 26 L HA 0.442 4.854 4.340 0.119 0.000 0.282 26 L C 0.595 177.440 176.870 -0.041 0.000 1.051 26 L CA -0.984 53.801 54.840 -0.092 0.000 0.804 26 L CB 0.911 42.842 42.059 -0.214 0.000 1.197 26 L HN 0.532 nan 8.230 nan 0.000 0.431 27 N N 3.842 122.548 118.700 0.009 0.000 2.448 27 N HA 0.237 5.049 4.740 0.119 0.000 0.250 27 N C -0.684 174.838 175.510 0.019 0.000 1.136 27 N CA -0.206 52.852 53.050 0.012 0.000 0.953 27 N CB 0.201 38.702 38.487 0.022 0.000 1.251 27 N HN 0.432 nan 8.380 nan 0.000 0.502 28 L N 2.941 124.179 121.223 0.026 0.000 2.453 28 L HA 0.190 4.602 4.340 0.119 0.000 0.272 28 L C 0.612 177.555 176.870 0.122 0.000 1.182 28 L CA 0.191 55.089 54.840 0.096 0.000 0.858 28 L CB 0.495 42.616 42.059 0.103 0.000 1.120 28 L HN 0.383 nan 8.230 nan 0.000 0.474 29 K N 4.165 124.652 120.400 0.145 0.000 2.646 29 K HA 0.265 4.657 4.320 0.119 0.000 0.210 29 K C -0.854 175.715 176.600 -0.053 0.000 1.020 29 K CA -0.681 55.554 56.287 -0.087 0.000 1.040 29 K CB 1.394 33.548 32.500 -0.575 0.000 1.253 29 K HN 0.426 nan 8.250 nan 0.000 0.532 30 K N 1.628 121.984 120.400 -0.073 0.000 2.491 30 K HA 0.030 4.422 4.320 0.119 0.000 0.279 30 K C -0.251 176.243 176.600 -0.176 0.000 1.026 30 K CA 0.794 56.904 56.287 -0.295 0.000 1.070 30 K CB 0.408 32.779 32.500 -0.216 0.000 0.887 30 K HN 0.327 nan 8.250 nan 0.000 0.481 31 T N 2.685 117.118 114.554 -0.203 0.000 2.881 31 T HA 0.118 4.540 4.350 0.119 0.000 0.290 31 T C -0.631 174.022 174.700 -0.079 0.000 1.000 31 T CA -0.823 61.232 62.100 -0.074 0.000 0.978 31 T CB 0.986 69.867 68.868 0.022 0.000 0.997 31 T HN 0.423 nan 8.240 nan 0.000 0.443 32 N N 3.133 121.807 118.700 -0.043 0.000 2.801 32 N HA 0.133 4.944 4.740 0.119 0.000 0.235 32 N C 1.488 176.968 175.510 -0.050 0.000 1.069 32 N CA -0.788 52.253 53.050 -0.016 0.000 0.946 32 N CB 0.496 38.989 38.487 0.009 0.000 1.212 32 N HN 0.472 nan 8.380 nan 0.000 0.509 33 V N 1.381 121.215 119.914 -0.133 0.000 2.546 33 V HA -0.228 3.963 4.120 0.119 0.000 0.254 33 V C 0.786 176.699 176.094 -0.301 0.000 1.076 33 V CA 1.594 63.748 62.300 -0.243 0.000 1.087 33 V CB -1.238 30.385 31.823 -0.334 0.000 0.674 33 V HN 0.557 nan 8.190 nan 0.000 0.470 34 H N 0.346 119.392 119.070 -0.040 0.000 2.607 34 H HA 0.450 5.077 4.556 0.119 0.000 0.288 34 H C -0.077 175.219 175.328 -0.053 0.000 1.058 34 H CA 0.450 56.469 56.048 -0.047 0.000 1.178 34 H CB -0.314 29.422 29.762 -0.043 0.000 1.340 34 H HN 0.640 nan 8.280 nan 0.000 0.591 35 D N -0.328 120.071 120.400 -0.001 0.000 2.391 35 D HA 0.165 4.876 4.640 0.119 0.000 0.245 35 D C -1.799 174.467 176.300 -0.056 0.000 1.069 35 D CA -2.430 51.561 54.000 -0.016 0.000 0.831 35 D CB 1.950 42.743 40.800 -0.011 0.000 1.204 35 D HN -0.168 nan 8.370 nan 0.000 0.503 36 P HA -0.249 nan 4.420 nan 0.000 0.209 36 P C 1.450 178.704 177.300 -0.077 0.000 1.167 36 P CA 0.877 63.933 63.100 -0.074 0.000 0.941 36 P CB 0.137 31.805 31.700 -0.053 0.000 0.787 37 V N 0.007 119.889 119.914 -0.053 0.000 2.231 37 V HA -0.322 3.870 4.120 0.119 0.000 0.250 37 V C 2.348 178.411 176.094 -0.051 0.000 1.058 37 V CA 2.151 64.424 62.300 -0.046 0.000 1.022 37 V CB -1.280 30.526 31.823 -0.028 0.000 0.640 37 V HN 0.221 nan 8.190 nan 0.000 0.445 38 E N -0.589 119.585 120.200 -0.043 0.000 2.085 38 E HA -0.270 4.151 4.350 0.119 0.000 0.194 38 E C 2.461 179.014 176.600 -0.077 0.000 0.994 38 E CA 1.441 57.819 56.400 -0.036 0.000 0.801 38 E CB -0.223 29.465 29.700 -0.020 0.000 0.743 38 E HN 0.469 nan 8.360 nan 0.000 0.453 39 R N 0.939 121.369 120.500 -0.117 0.000 2.070 39 R HA -0.173 4.239 4.340 0.119 0.000 0.233 39 R C 1.627 177.800 176.300 -0.211 0.000 1.137 39 R CA 1.993 57.978 56.100 -0.192 0.000 0.945 39 R CB -0.059 30.085 30.300 -0.260 0.000 0.845 39 R HN 0.061 nan 8.270 nan 0.000 0.430 40 D N 0.341 120.636 120.400 -0.175 0.000 2.144 40 D HA -0.129 4.583 4.640 0.119 0.000 0.199 40 D C 1.697 177.924 176.300 -0.122 0.000 0.984 40 D CA 1.443 55.353 54.000 -0.151 0.000 0.834 40 D CB -0.245 40.488 40.800 -0.113 0.000 0.955 40 D HN 0.418 nan 8.370 nan 0.000 0.465 41 A N 0.816 123.575 122.820 -0.102 0.000 1.898 41 A HA -0.084 4.308 4.320 0.119 0.000 0.216 41 A C 2.219 179.717 177.584 -0.143 0.000 1.181 41 A CA 0.650 52.635 52.037 -0.086 0.000 0.620 41 A CB -0.696 18.279 19.000 -0.041 0.000 0.819 41 A HN 0.242 nan 8.150 nan 0.000 0.442 42 L N -0.285 120.829 121.223 -0.182 0.000 2.017 42 L HA -0.147 4.265 4.340 0.119 0.000 0.208 42 L C 2.454 179.172 176.870 -0.253 0.000 1.073 42 L CA 2.197 56.863 54.840 -0.289 0.000 0.745 42 L CB -0.776 41.134 42.059 -0.248 0.000 0.894 42 L HN 0.400 nan 8.230 nan 0.000 0.432 43 T N -0.235 114.212 114.554 -0.179 0.000 2.869 43 T HA -0.223 4.199 4.350 0.119 0.000 0.270 43 T C 1.708 176.318 174.700 -0.150 0.000 1.082 43 T CA 1.202 63.215 62.100 -0.143 0.000 1.123 43 T CB -0.138 68.664 68.868 -0.110 0.000 0.856 43 T HN 0.366 nan 8.240 nan 0.000 0.499 44 K N 0.249 120.565 120.400 -0.141 0.000 2.288 44 K HA 0.159 4.551 4.320 0.119 0.000 0.201 44 K C 1.861 178.389 176.600 -0.120 0.000 1.048 44 K CA 0.660 56.882 56.287 -0.107 0.000 0.956 44 K CB -0.002 32.449 32.500 -0.082 0.000 0.746 44 K HN 0.347 nan 8.250 nan 0.000 0.461 45 L N -0.536 120.578 121.223 -0.181 0.000 2.388 45 L HA 0.070 4.482 4.340 0.119 0.000 0.209 45 L C 0.692 177.424 176.870 -0.231 0.000 1.061 45 L CA 0.250 54.981 54.840 -0.182 0.000 0.834 45 L CB 0.250 42.156 42.059 -0.254 0.000 1.029 45 L HN 0.118 nan 8.230 nan 0.000 0.473 46 N N 0.512 118.986 118.700 -0.377 0.000 2.540 46 N HA 0.176 4.988 4.740 0.119 0.000 0.275 46 N C -2.105 173.027 175.510 -0.630 0.000 1.053 46 N CA -1.487 51.125 53.050 -0.730 0.000 0.876 46 N CB 2.021 40.022 38.487 -0.811 0.000 1.284 46 N HN -0.208 nan 8.380 nan 0.000 0.518 47 P HA -0.206 nan 4.420 nan 0.000 0.221 47 P C 0.758 177.871 177.300 -0.312 0.000 1.145 47 P CA 1.247 64.172 63.100 -0.291 0.000 0.795 47 P CB 0.377 31.986 31.700 -0.152 0.000 0.775 48 Q N -0.484 118.961 119.800 -0.591 0.000 2.392 48 Q HA -0.048 4.363 4.340 0.119 0.000 0.203 48 Q C -0.067 175.386 176.000 -0.912 0.000 0.917 48 Q CA 0.037 55.475 55.803 -0.609 0.000 0.939 48 Q CB -0.760 27.716 28.738 -0.437 0.000 1.063 48 Q HN 0.431 nan 8.270 nan 0.000 0.516 49 H N -1.307 117.489 119.070 -0.456 0.000 2.394 49 H HA -0.179 4.451 4.556 0.123 0.000 0.322 49 H C -1.192 173.967 175.328 -0.281 0.000 1.012 49 H CA 0.965 56.799 56.048 -0.357 0.000 1.084 49 H CB -2.553 27.053 29.762 -0.260 0.000 1.597 49 H HN 0.150 nan 8.280 nan 0.000 0.375 50 T N -0.752 113.614 114.554 -0.314 0.000 2.912 50 T HA 0.698 5.119 4.350 0.119 0.000 0.288 50 T C 0.607 175.243 174.700 -0.106 0.000 1.030 50 T CA -0.712 61.286 62.100 -0.170 0.000 1.020 50 T CB 2.400 71.199 68.868 -0.115 0.000 1.056 50 T HN 0.757 nan 8.240 nan 0.000 0.480 51 I N -0.401 120.137 120.570 -0.054 0.000 2.493 51 I HA 0.682 4.923 4.170 0.119 0.000 0.298 51 I C -2.615 173.501 176.117 -0.001 0.000 0.998 51 I CA -2.954 58.325 61.300 -0.035 0.000 1.137 51 I CB 1.932 39.906 38.000 -0.043 0.000 1.310 51 I HN 0.417 nan 8.210 nan 0.000 0.445 52 P HA 0.280 nan 4.420 nan 0.000 0.276 52 P C -0.704 176.619 177.300 0.038 0.000 1.244 52 P CA -0.080 62.984 63.100 -0.060 0.000 0.801 52 P CB 1.361 33.046 31.700 -0.024 0.000 1.006 53 T N 1.682 116.252 114.554 0.027 0.000 2.991 53 T HA 0.411 4.832 4.350 0.119 0.000 0.303 53 T C -0.791 174.054 174.700 0.241 0.000 1.015 53 T CA -0.329 61.851 62.100 0.133 0.000 1.007 53 T CB 0.901 69.765 68.868 -0.007 0.000 1.034 53 T HN 0.282 nan 8.240 nan 0.000 0.446 54 L N 4.479 125.853 121.223 0.252 0.000 2.329 54 L HA 0.856 5.267 4.340 0.119 0.000 0.279 54 L C -1.240 175.727 176.870 0.160 0.000 1.014 54 L CA -0.471 54.539 54.840 0.284 0.000 0.814 54 L CB 1.470 43.679 42.059 0.251 0.000 1.257 54 L HN 0.454 nan 8.230 nan 0.000 0.424 55 V N 3.916 123.954 119.914 0.206 0.000 2.409 55 V HA 0.388 4.580 4.120 0.119 0.000 0.290 55 V C -1.234 174.956 176.094 0.160 0.000 1.017 55 V CA -0.527 61.859 62.300 0.144 0.000 0.841 55 V CB 1.533 33.473 31.823 0.195 0.000 1.003 55 V HN 0.783 nan 8.190 nan 0.000 0.426 56 D N 4.714 125.200 120.400 0.143 0.000 2.453 56 D HA 0.333 5.045 4.640 0.119 0.000 0.238 56 D C 0.532 176.943 176.300 0.186 0.000 1.088 56 D CA -0.198 53.923 54.000 0.201 0.000 0.854 56 D CB 0.478 41.462 40.800 0.308 0.000 1.076 56 D HN 0.469 nan 8.370 nan 0.000 0.533 57 N N 3.603 122.391 118.700 0.146 0.000 2.716 57 N HA -0.229 4.582 4.740 0.119 0.000 0.250 57 N C 0.989 176.570 175.510 0.118 0.000 1.033 57 N CA 1.360 54.480 53.050 0.118 0.000 0.727 57 N CB -1.035 37.515 38.487 0.105 0.000 0.950 57 N HN 0.911 nan 8.380 nan 0.000 0.541 58 G N -0.971 107.900 108.800 0.117 0.000 2.217 58 G HA2 -0.352 3.679 3.960 0.119 0.000 0.246 58 G HA3 -0.352 3.679 3.960 0.119 0.000 0.246 58 G C -0.144 174.832 174.900 0.126 0.000 0.990 58 G CA 0.643 45.805 45.100 0.103 0.000 0.627 58 G HN 0.841 nan 8.290 nan 0.000 0.522 59 H N 0.995 120.085 119.070 0.033 0.000 2.705 59 H HA 0.587 5.215 4.556 0.119 0.000 0.291 59 H C 0.175 175.487 175.328 -0.027 0.000 1.085 59 H CA -0.164 55.879 56.048 -0.008 0.000 1.357 59 H CB 0.767 30.510 29.762 -0.031 0.000 1.419 59 H HN 0.191 nan 8.280 nan 0.000 0.462 60 V N 6.562 126.265 119.914 -0.351 0.000 2.465 60 V HA 0.327 4.519 4.120 0.119 0.000 0.279 60 V C -0.220 175.633 176.094 -0.402 0.000 1.045 60 V CA -0.620 61.538 62.300 -0.236 0.000 0.938 60 V CB 1.293 33.122 31.823 0.009 0.000 0.986 60 V HN 0.593 nan 8.190 nan 0.000 0.467 61 V N 4.657 124.434 119.914 -0.228 0.000 2.686 61 V HA 0.641 4.832 4.120 0.119 0.000 0.306 61 V C -0.744 175.412 176.094 0.103 0.000 1.065 61 V CA -0.617 61.547 62.300 -0.227 0.000 0.894 61 V CB 1.768 33.370 31.823 -0.369 0.000 1.004 61 V HN 1.081 nan 8.190 nan 0.000 0.424 62 W N 2.506 123.747 121.300 -0.099 0.000 3.040 62 W HA 0.927 5.657 4.660 0.117 0.000 0.344 62 W C -0.772 175.736 176.519 -0.019 0.000 1.201 62 W CA -0.770 56.545 57.345 -0.050 0.000 1.119 62 W CB 0.977 30.398 29.460 -0.065 0.000 1.478 62 W HN 0.500 nan 8.180 nan 0.000 0.586 63 E N 0.514 120.857 120.200 0.239 0.000 7.486 63 E HA -0.178 4.244 4.350 0.119 0.000 0.266 63 E C 1.124 177.748 176.600 0.039 0.000 0.825 63 E CA 0.792 57.270 56.400 0.130 0.000 1.529 63 E CB -0.939 28.786 29.700 0.041 0.000 0.910 63 E HN 0.806 nan 8.360 nan 0.000 0.263 64 S N 2.496 118.153 115.700 -0.072 0.000 2.368 64 S HA -0.308 4.234 4.470 0.119 0.000 0.226 64 S C 1.690 176.142 174.600 -0.246 0.000 1.044 64 S CA 2.072 60.154 58.200 -0.197 0.000 1.062 64 S CB -0.585 62.366 63.200 -0.414 0.000 0.931 64 S HN 0.536 nan 8.310 nan 0.000 0.440 65 Y N 2.692 122.958 120.300 -0.057 0.000 2.081 65 Y HA -0.125 4.537 4.550 0.186 0.000 0.280 65 Y C 3.140 178.975 175.900 -0.108 0.000 1.163 65 Y CA 0.975 59.007 58.100 -0.114 0.000 1.135 65 Y CB -1.190 37.153 38.460 -0.195 0.000 0.970 65 Y HN 0.413 nan 8.280 nan 0.000 0.498 66 A N 0.213 123.065 122.820 0.052 0.000 1.933 66 A HA -0.163 4.229 4.320 0.119 0.000 0.218 66 A C 2.259 179.859 177.584 0.026 0.000 1.175 66 A CA 1.790 53.825 52.037 -0.003 0.000 0.628 66 A CB -1.086 17.868 19.000 -0.077 0.000 0.814 66 A HN 0.528 nan 8.150 nan 0.000 0.444 67 I N -0.576 120.013 120.570 0.032 0.000 2.179 67 I HA -0.222 4.019 4.170 0.119 0.000 0.242 67 I C 2.362 178.536 176.117 0.096 0.000 1.088 67 I CA 1.223 62.580 61.300 0.095 0.000 1.357 67 I CB -0.310 37.766 38.000 0.127 0.000 1.051 67 I HN 0.162 nan 8.210 nan 0.000 0.409 68 V N 1.087 121.008 119.914 0.012 0.000 2.343 68 V HA -0.274 3.918 4.120 0.119 0.000 0.247 68 V C 2.336 178.401 176.094 -0.049 0.000 1.051 68 V CA 1.695 63.979 62.300 -0.027 0.000 1.036 68 V CB -0.458 31.324 31.823 -0.068 0.000 0.654 68 V HN 0.371 nan 8.190 nan 0.000 0.451 69 L N -1.477 119.696 121.223 -0.083 0.000 2.093 69 L HA -0.171 4.240 4.340 0.119 0.000 0.208 69 L C 2.469 179.315 176.870 -0.040 0.000 1.085 69 L CA 1.741 56.474 54.840 -0.179 0.000 0.755 69 L CB -0.666 41.235 42.059 -0.263 0.000 0.904 69 L HN 0.409 nan 8.230 nan 0.000 0.435 70 Y N 0.777 121.037 120.300 -0.068 0.000 2.200 70 Y HA -0.200 4.420 4.550 0.117 0.000 0.290 70 Y C 2.282 178.154 175.900 -0.047 0.000 1.137 70 Y CA 1.380 59.460 58.100 -0.033 0.000 1.163 70 Y CB -0.121 38.342 38.460 0.005 0.000 0.988 70 Y HN -0.008 nan 8.280 nan 0.000 0.518 71 L N -1.331 119.878 121.223 -0.025 0.000 2.056 71 L HA -0.204 4.208 4.340 0.119 0.000 0.207 71 L C 2.360 179.197 176.870 -0.055 0.000 1.078 71 L CA 1.019 55.831 54.840 -0.047 0.000 0.749 71 L CB -0.748 41.374 42.059 0.105 0.000 0.901 71 L HN 0.110 nan 8.230 nan 0.000 0.433 72 V N -0.004 119.883 119.914 -0.045 0.000 2.261 72 V HA -0.269 3.922 4.120 0.119 0.000 0.246 72 V C 2.386 178.454 176.094 -0.043 0.000 1.047 72 V CA 1.884 64.175 62.300 -0.015 0.000 1.015 72 V CB -0.473 31.347 31.823 -0.005 0.000 0.642 72 V HN 0.466 nan 8.190 nan 0.000 0.446 73 E N -0.381 119.771 120.200 -0.080 0.000 2.160 73 E HA -0.198 4.224 4.350 0.119 0.000 0.195 73 E C 2.207 178.693 176.600 -0.192 0.000 0.991 73 E CA 1.780 58.128 56.400 -0.086 0.000 0.810 73 E CB -0.245 29.421 29.700 -0.056 0.000 0.742 73 E HN 0.568 nan 8.360 nan 0.000 0.466 74 T N -0.337 113.993 114.554 -0.375 0.000 2.894 74 T HA -0.050 4.372 4.350 0.119 0.000 0.258 74 T C 1.091 175.567 174.700 -0.373 0.000 1.043 74 T CA 0.912 62.698 62.100 -0.524 0.000 1.141 74 T CB -0.045 68.223 68.868 -1.000 0.000 0.873 74 T HN 0.173 nan 8.240 nan 0.000 0.449 75 Y N 0.910 121.122 120.300 -0.147 0.000 2.559 75 Y HA 0.604 5.225 4.550 0.118 0.000 0.279 75 Y C 1.453 177.312 175.900 -0.068 0.000 1.117 75 Y CA -1.112 56.931 58.100 -0.095 0.000 1.263 75 Y CB -0.575 37.832 38.460 -0.089 0.000 1.230 75 Y HN 0.059 nan 8.280 nan 0.000 0.528 76 A N 1.924 124.805 122.820 0.100 0.000 2.561 76 A HA 0.021 4.413 4.320 0.119 0.000 0.234 76 A C 1.476 179.077 177.584 0.030 0.000 1.055 76 A CA 0.285 52.352 52.037 0.049 0.000 0.756 76 A CB 0.149 19.171 19.000 0.038 0.000 0.986 76 A HN 0.583 nan 8.150 nan 0.000 0.505 77 K N 0.519 120.930 120.400 0.017 0.000 2.365 77 K HA 0.049 4.440 4.320 0.119 0.000 0.197 77 K C -0.403 176.197 176.600 0.000 0.000 1.042 77 K CA 1.135 57.426 56.287 0.007 0.000 0.987 77 K CB -0.050 32.450 32.500 -0.001 0.000 0.779 77 K HN 0.789 nan 8.250 nan 0.000 0.484 78 D N -0.134 120.267 120.400 0.002 0.000 2.652 78 D HA -0.004 4.707 4.640 0.119 0.000 0.285 78 D C -0.476 175.833 176.300 0.015 0.000 1.173 78 D CA -0.823 53.176 54.000 -0.002 0.000 0.981 78 D CB 0.410 41.200 40.800 -0.018 0.000 1.440 78 D HN 0.047 nan 8.370 nan 0.000 0.485 79 D N -1.289 119.119 120.400 0.013 0.000 2.336 79 D HA 0.009 4.721 4.640 0.119 0.000 0.228 79 D C 0.634 176.968 176.300 0.057 0.000 1.120 79 D CA -0.029 53.994 54.000 0.039 0.000 0.839 79 D CB -0.294 40.514 40.800 0.013 0.000 0.932 79 D HN 0.296 nan 8.370 nan 0.000 0.509 80 T N 1.025 115.595 114.554 0.027 0.000 2.684 80 T HA -0.099 4.323 4.350 0.119 0.000 0.267 80 T C 1.932 176.748 174.700 0.193 0.000 1.036 80 T CA 0.942 63.058 62.100 0.027 0.000 1.148 80 T CB -0.108 68.706 68.868 -0.090 0.000 0.863 80 T HN 0.237 nan 8.240 nan 0.000 0.436 81 L N -1.206 120.100 121.223 0.139 0.000 2.291 81 L HA 0.053 4.464 4.340 0.119 0.000 0.214 81 L C 0.576 177.587 176.870 0.236 0.000 1.120 81 L CA 0.777 55.712 54.840 0.157 0.000 0.799 81 L CB 0.040 42.157 42.059 0.097 0.000 0.925 81 L HN 0.270 nan 8.230 nan 0.000 0.446 82 Y N 0.423 120.752 120.300 0.050 0.000 2.544 82 Y HA 0.383 5.002 4.550 0.115 0.000 0.347 82 Y C -2.521 173.401 175.900 0.036 0.000 1.089 82 Y CA -3.642 54.478 58.100 0.034 0.000 1.230 82 Y CB 0.533 39.010 38.460 0.027 0.000 1.101 82 Y HN -0.153 nan 8.280 nan 0.000 0.641 83 P HA -0.030 nan 4.420 nan 0.000 0.259 83 P C 0.568 177.744 177.300 -0.207 0.000 1.163 83 P CA 0.572 63.624 63.100 -0.080 0.000 0.760 83 P CB 0.855 32.531 31.700 -0.038 0.000 0.762 84 K N 1.804 122.127 120.400 -0.127 0.000 2.148 84 K HA -0.127 4.265 4.320 0.119 0.000 0.204 84 K C 0.482 177.008 176.600 -0.123 0.000 1.050 84 K CA 0.806 57.013 56.287 -0.135 0.000 0.942 84 K CB -0.250 32.208 32.500 -0.071 0.000 0.724 84 K HN 0.570 nan 8.250 nan 0.000 0.446 85 D N 1.150 121.495 120.400 -0.091 0.000 2.472 85 D HA -0.027 4.685 4.640 0.119 0.000 0.248 85 D C -1.816 174.429 176.300 -0.091 0.000 1.174 85 D CA -1.301 52.655 54.000 -0.073 0.000 0.883 85 D CB 1.225 41.996 40.800 -0.048 0.000 1.149 85 D HN -0.146 nan 8.370 nan 0.000 0.488 86 P HA -0.214 nan 4.420 nan 0.000 0.216 86 P C 1.104 178.366 177.300 -0.064 0.000 1.150 86 P CA 1.157 64.214 63.100 -0.071 0.000 0.843 86 P CB 0.196 31.866 31.700 -0.050 0.000 0.787 87 K N -0.492 119.875 120.400 -0.054 0.000 2.002 87 K HA -0.065 4.327 4.320 0.119 0.000 0.209 87 K C 2.001 178.565 176.600 -0.060 0.000 1.048 87 K CA 1.206 57.463 56.287 -0.049 0.000 0.930 87 K CB -1.260 31.216 32.500 -0.039 0.000 0.714 87 K HN 0.098 nan 8.250 nan 0.000 0.438 88 V N 1.008 120.882 119.914 -0.066 0.000 2.591 88 V HA -0.107 4.085 4.120 0.119 0.000 0.249 88 V C 2.485 178.523 176.094 -0.093 0.000 1.053 88 V CA 1.275 63.529 62.300 -0.077 0.000 1.068 88 V CB -0.428 31.353 31.823 -0.070 0.000 0.689 88 V HN 0.300 nan 8.190 nan 0.000 0.462 89 R N 0.879 121.307 120.500 -0.121 0.000 2.148 89 R HA -0.128 4.283 4.340 0.119 0.000 0.223 89 R C 2.484 178.750 176.300 -0.056 0.000 1.088 89 R CA 1.472 57.478 56.100 -0.155 0.000 0.985 89 R CB -0.169 29.957 30.300 -0.289 0.000 0.880 89 R HN 0.666 nan 8.270 nan 0.000 0.451 90 S N -0.706 114.963 115.700 -0.051 0.000 2.383 90 S HA -0.067 4.474 4.470 0.119 0.000 0.227 90 S C 1.911 176.493 174.600 -0.031 0.000 1.026 90 S CA 1.153 59.338 58.200 -0.025 0.000 0.981 90 S CB -0.215 62.962 63.200 -0.038 0.000 0.818 90 S HN 0.133 nan 8.310 nan 0.000 0.472 91 V N 1.487 121.361 119.914 -0.066 0.000 2.453 91 V HA -0.056 4.136 4.120 0.119 0.000 0.247 91 V C 2.664 178.703 176.094 -0.092 0.000 1.048 91 V CA 1.303 63.533 62.300 -0.117 0.000 1.049 91 V CB -0.669 31.067 31.823 -0.145 0.000 0.672 91 V HN 0.435 nan 8.190 nan 0.000 0.457 92 V N 0.844 120.741 119.914 -0.029 0.000 2.295 92 V HA -0.231 3.961 4.120 0.119 0.000 0.246 92 V C 2.350 178.513 176.094 0.115 0.000 1.049 92 V CA 2.143 64.472 62.300 0.049 0.000 1.024 92 V CB -0.762 31.133 31.823 0.121 0.000 0.648 92 V HN 0.574 nan 8.190 nan 0.000 0.447 93 N N -0.195 118.600 118.700 0.158 0.000 2.188 93 N HA -0.174 4.638 4.740 0.119 0.000 0.184 93 N C 1.907 177.580 175.510 0.271 0.000 1.018 93 N CA 1.172 54.369 53.050 0.245 0.000 0.858 93 N CB -0.407 38.254 38.487 0.289 0.000 0.989 93 N HN 0.508 nan 8.380 nan 0.000 0.426 94 Q N 1.268 121.150 119.800 0.138 0.000 2.096 94 Q HA -0.121 4.291 4.340 0.119 0.000 0.204 94 Q C 1.442 177.514 176.000 0.121 0.000 0.982 94 Q CA 1.190 57.060 55.803 0.111 0.000 0.850 94 Q CB 0.118 28.836 28.738 -0.033 0.000 0.901 94 Q HN 0.204 nan 8.270 nan 0.000 0.422 95 R N 0.411 120.917 120.500 0.010 0.000 2.092 95 R HA -0.033 4.378 4.340 0.119 0.000 0.231 95 R C 2.494 178.915 176.300 0.201 0.000 1.119 95 R CA 0.719 56.863 56.100 0.073 0.000 0.970 95 R CB -1.025 29.250 30.300 -0.042 0.000 0.864 95 R HN 0.353 nan 8.270 nan 0.000 0.440 96 L N -0.564 120.708 121.223 0.081 0.000 2.083 96 L HA -0.088 4.324 4.340 0.119 0.000 0.209 96 L C 2.136 178.791 176.870 -0.358 0.000 1.083 96 L CA 1.237 56.013 54.840 -0.107 0.000 0.752 96 L CB -0.447 41.488 42.059 -0.205 0.000 0.899 96 L HN 0.009 nan 8.230 nan 0.000 0.433 97 F N -1.181 118.729 119.950 -0.067 0.000 2.456 97 F HA -0.145 4.368 4.527 -0.024 0.000 0.298 97 F C 2.239 178.046 175.800 0.012 0.000 1.104 97 F CA 0.791 58.736 58.000 -0.093 0.000 1.435 97 F CB -0.332 38.641 39.000 -0.044 0.000 1.078 97 F HN -0.021 nan 8.300 nan 0.000 0.546 98 F N 1.295 121.307 119.950 0.104 0.000 2.113 98 F HA -0.180 4.420 4.527 0.120 0.000 0.297 98 F C 2.145 178.001 175.800 0.092 0.000 1.103 98 F CA 1.836 59.906 58.000 0.116 0.000 1.248 98 F CB -0.781 38.315 39.000 0.159 0.000 0.999 98 F HN -0.052 nan 8.300 nan 0.000 0.475 99 D N 0.425 120.816 120.400 -0.014 0.000 2.092 99 D HA -0.252 4.459 4.640 0.119 0.000 0.193 99 D C 2.347 178.625 176.300 -0.035 0.000 0.994 99 D CA 2.086 56.048 54.000 -0.064 0.000 0.828 99 D CB -0.416 40.487 40.800 0.172 0.000 0.963 99 D HN 0.470 nan 8.370 nan 0.000 0.450 100 I N -0.749 119.753 120.570 -0.114 0.000 2.286 100 I HA -0.021 4.220 4.170 0.119 0.000 0.245 100 I C 1.999 178.119 176.117 0.004 0.000 1.104 100 I CA 1.374 62.657 61.300 -0.029 0.000 1.397 100 I CB -0.174 37.653 38.000 -0.288 0.000 1.072 100 I HN 0.148 nan 8.210 nan 0.000 0.417 101 G N -1.014 107.771 108.800 -0.024 0.000 2.712 101 G HA2 -0.033 3.998 3.960 0.119 0.000 0.212 101 G HA3 -0.033 3.998 3.960 0.119 0.000 0.212 101 G C 1.179 176.056 174.900 -0.037 0.000 1.142 101 G CA 1.007 46.113 45.100 0.011 0.000 0.789 101 G HN 0.377 nan 8.290 nan 0.000 0.535 102 T N -0.304 114.158 114.554 -0.153 0.000 3.361 102 T HA 0.125 4.547 4.350 0.119 0.000 0.241 102 T C 1.808 176.325 174.700 -0.306 0.000 0.998 102 T CA 0.149 62.120 62.100 -0.214 0.000 1.215 102 T CB -0.375 68.362 68.868 -0.218 0.000 1.196 102 T HN 0.014 nan 8.240 nan 0.000 0.376 103 L N 0.844 121.720 121.223 -0.578 0.000 1.961 103 L HA 0.085 4.497 4.340 0.119 0.000 0.210 103 L C 2.216 178.986 176.870 -0.167 0.000 1.072 103 L CA 1.943 56.544 54.840 -0.399 0.000 0.749 103 L CB -0.932 40.817 42.059 -0.516 0.000 0.889 103 L HN 0.362 nan 8.230 nan 0.000 0.432 104 Y N 0.206 120.404 120.300 -0.169 0.000 2.274 104 Y HA -0.228 4.380 4.550 0.097 0.000 0.290 104 Y C 2.586 178.438 175.900 -0.080 0.000 1.145 104 Y CA 1.949 60.007 58.100 -0.070 0.000 1.203 104 Y CB -0.208 38.260 38.460 0.013 0.000 0.984 104 Y HN 0.192 nan 8.280 nan 0.000 0.533 105 K N 0.819 121.160 120.400 -0.097 0.000 2.097 105 K HA -0.182 4.210 4.320 0.119 0.000 0.206 105 K C 2.072 178.543 176.600 -0.214 0.000 1.049 105 K CA 1.608 57.813 56.287 -0.137 0.000 0.933 105 K CB -0.166 32.307 32.500 -0.044 0.000 0.717 105 K HN 0.383 nan 8.250 nan 0.000 0.442 106 R N 0.100 120.482 120.500 -0.197 0.000 2.073 106 R HA 0.019 4.431 4.340 0.119 0.000 0.229 106 R C 2.402 178.559 176.300 -0.237 0.000 1.120 106 R CA 0.891 56.884 56.100 -0.178 0.000 0.967 106 R CB -0.187 30.030 30.300 -0.138 0.000 0.862 106 R HN 0.139 nan 8.270 nan 0.000 0.436 107 I N 1.054 121.444 120.570 -0.300 0.000 2.099 107 I HA -0.277 3.965 4.170 0.119 0.000 0.239 107 I C 2.412 178.270 176.117 -0.431 0.000 1.066 107 I CA 1.286 62.391 61.300 -0.325 0.000 1.324 107 I CB -0.845 36.976 38.000 -0.298 0.000 1.037 107 I HN 0.167 nan 8.210 nan 0.000 0.401 108 I N 1.167 121.304 120.570 -0.720 0.000 2.423 108 I HA -0.271 3.970 4.170 0.119 0.000 0.254 108 I C 2.121 177.854 176.117 -0.641 0.000 1.151 108 I CA 1.567 62.390 61.300 -0.795 0.000 1.421 108 I CB -0.935 36.451 38.000 -1.024 0.000 1.079 108 I HN 0.265 nan 8.210 nan 0.000 0.431 109 D N -0.203 119.968 120.400 -0.382 0.000 2.149 109 D HA -0.090 4.621 4.640 0.119 0.000 0.201 109 D C 2.349 178.567 176.300 -0.135 0.000 0.972 109 D CA 0.849 54.732 54.000 -0.195 0.000 0.835 109 D CB 0.243 40.978 40.800 -0.107 0.000 0.966 109 D HN 0.164 nan 8.370 nan 0.000 0.476 110 V N 1.583 121.404 119.914 -0.156 0.000 2.295 110 V HA -0.220 3.972 4.120 0.119 0.000 0.246 110 V C 2.587 178.629 176.094 -0.088 0.000 1.049 110 V CA 1.087 63.329 62.300 -0.096 0.000 1.024 110 V CB -0.311 31.453 31.823 -0.099 0.000 0.648 110 V HN 0.175 nan 8.190 nan 0.000 0.447 111 I N -0.547 119.928 120.570 -0.159 0.000 2.194 111 I HA -0.340 3.902 4.170 0.119 0.000 0.246 111 I C 2.386 178.465 176.117 -0.064 0.000 1.093 111 I CA 2.005 63.218 61.300 -0.145 0.000 1.355 111 I CB -0.543 37.303 38.000 -0.257 0.000 1.046 111 I HN 0.452 nan 8.210 nan 0.000 0.413 112 H N 0.062 119.067 119.070 -0.108 0.000 2.389 112 H HA -0.092 4.536 4.556 0.120 0.000 0.299 112 H C 2.358 177.648 175.328 -0.064 0.000 1.081 112 H CA 0.816 56.812 56.048 -0.087 0.000 1.345 112 H CB 0.164 29.883 29.762 -0.071 0.000 1.393 112 H HN 0.276 nan 8.280 nan 0.000 0.520 113 L N -0.103 121.163 121.223 0.072 0.000 2.056 113 L HA -0.145 4.266 4.340 0.119 0.000 0.207 113 L C 2.388 179.268 176.870 0.017 0.000 1.078 113 L CA 0.605 55.464 54.840 0.031 0.000 0.749 113 L CB -0.176 41.892 42.059 0.016 0.000 0.901 113 L HN 0.147 nan 8.230 nan 0.000 0.433 114 V N 0.533 120.455 119.914 0.013 0.000 2.427 114 V HA -0.270 3.922 4.120 0.119 0.000 0.248 114 V C 2.283 178.382 176.094 0.007 0.000 1.051 114 V CA 1.836 64.144 62.300 0.014 0.000 1.048 114 V CB -0.506 31.331 31.823 0.023 0.000 0.666 114 V HN 0.583 nan 8.190 nan 0.000 0.456 115 M N 0.985 120.582 119.600 -0.006 0.000 2.722 115 M HA 0.015 4.567 4.480 0.119 0.000 0.238 115 M C 0.865 177.149 176.300 -0.027 0.000 1.098 115 M CA 1.319 56.603 55.300 -0.026 0.000 1.062 115 M CB -0.507 32.054 32.600 -0.064 0.000 1.573 115 M HN 0.454 nan 8.290 nan 0.000 0.531 116 K N -0.339 120.053 120.400 -0.015 0.000 3.012 116 K HA 0.370 4.762 4.320 0.119 0.000 0.207 116 K C -0.652 175.943 176.600 -0.009 0.000 1.130 116 K CA -0.658 55.617 56.287 -0.020 0.000 1.021 116 K CB 0.383 32.866 32.500 -0.028 0.000 0.736 116 K HN -0.053 nan 8.250 nan 0.000 0.448 117 K N 1.259 121.658 120.400 -0.002 0.000 3.096 117 K HA -0.187 4.204 4.320 0.119 0.000 0.266 117 K C -1.259 175.344 176.600 0.005 0.000 1.043 117 K CA 1.146 57.435 56.287 0.003 0.000 0.758 117 K CB -1.571 30.930 32.500 0.000 0.000 1.260 117 K HN 0.735 nan 8.250 nan 0.000 0.481 118 E N 0.188 120.393 120.200 0.007 0.000 2.340 118 E HA 0.311 4.732 4.350 0.119 0.000 0.273 118 E C -0.605 176.003 176.600 0.013 0.000 0.891 118 E CA -1.083 55.322 56.400 0.008 0.000 0.757 118 E CB 1.979 31.682 29.700 0.006 0.000 1.231 118 E HN 0.283 nan 8.360 nan 0.000 0.439 119 Q N 1.089 120.898 119.800 0.014 0.000 2.365 119 Q HA 0.624 5.035 4.340 0.119 0.000 0.269 119 Q C -2.664 173.346 176.000 0.016 0.000 1.061 119 Q CA -2.228 53.585 55.803 0.018 0.000 0.816 119 Q CB 1.260 30.012 28.738 0.022 0.000 1.325 119 Q HN 0.143 nan 8.270 nan 0.000 0.446 120 P HA -0.025 nan 4.420 nan 0.000 0.269 120 P C -0.720 176.590 177.300 0.017 0.000 1.211 120 P CA -0.011 63.097 63.100 0.013 0.000 0.781 120 P CB 0.586 32.292 31.700 0.010 0.000 0.877 121 S N -0.174 115.534 115.700 0.014 0.000 2.616 121 S HA 0.205 4.747 4.470 0.119 0.000 0.277 121 S C 0.500 175.113 174.600 0.021 0.000 1.234 121 S CA -0.568 57.642 58.200 0.017 0.000 1.028 121 S CB 0.973 64.181 63.200 0.013 0.000 0.988 121 S HN 0.270 nan 8.310 nan 0.000 0.522 122 D N 0.724 121.138 120.400 0.024 0.000 2.311 122 D HA -0.063 4.648 4.640 0.119 0.000 0.212 122 D C 1.595 177.912 176.300 0.028 0.000 0.972 122 D CA 1.016 55.034 54.000 0.030 0.000 0.887 122 D CB 0.066 40.882 40.800 0.027 0.000 0.915 122 D HN 0.539 nan 8.370 nan 0.000 0.497 123 E N 0.225 120.438 120.200 0.021 0.000 2.033 123 E HA -0.076 4.346 4.350 0.119 0.000 0.189 123 E C 2.063 178.672 176.600 0.016 0.000 0.979 123 E CA 0.571 56.982 56.400 0.019 0.000 0.802 123 E CB -0.165 29.544 29.700 0.014 0.000 0.763 123 E HN 0.429 nan 8.360 nan 0.000 0.449 124 Q N -0.267 119.540 119.800 0.010 0.000 2.061 124 Q HA -0.150 4.262 4.340 0.119 0.000 0.204 124 Q C 2.136 178.138 176.000 0.003 0.000 0.984 124 Q CA 1.417 57.220 55.803 -0.001 0.000 0.846 124 Q CB -0.101 28.633 28.738 -0.006 0.000 0.902 124 Q HN 0.209 nan 8.270 nan 0.000 0.421 125 M N 0.316 119.929 119.600 0.022 0.000 2.159 125 M HA -0.137 4.414 4.480 0.119 0.000 0.263 125 M C 1.968 178.305 176.300 0.061 0.000 1.063 125 M CA 1.251 56.579 55.300 0.047 0.000 1.110 125 M CB -0.959 31.686 32.600 0.074 0.000 1.374 125 M HN 0.171 nan 8.290 nan 0.000 0.411 126 E N 0.901 121.132 120.200 0.051 0.000 2.110 126 E HA -0.158 4.264 4.350 0.119 0.000 0.193 126 E C 1.855 178.484 176.600 0.049 0.000 0.988 126 E CA 1.217 57.651 56.400 0.057 0.000 0.804 126 E CB 0.019 29.745 29.700 0.043 0.000 0.745 126 E HN 0.462 nan 8.360 nan 0.000 0.458 127 K N 0.071 120.488 120.400 0.028 0.000 2.155 127 K HA -0.057 4.335 4.320 0.119 0.000 0.203 127 K C 2.099 178.701 176.600 0.004 0.000 1.052 127 K CA 0.235 56.532 56.287 0.016 0.000 0.948 127 K CB -0.035 32.467 32.500 0.003 0.000 0.728 127 K HN 0.084 nan 8.250 nan 0.000 0.448 128 L N 2.010 123.228 121.223 -0.009 0.000 1.989 128 L HA -0.227 4.185 4.340 0.119 0.000 0.211 128 L C 2.213 179.079 176.870 -0.006 0.000 1.071 128 L CA 1.895 56.706 54.840 -0.050 0.000 0.749 128 L CB -0.751 41.256 42.059 -0.087 0.000 0.890 128 L HN 0.154 nan 8.230 nan 0.000 0.431 129 K N -0.810 119.637 120.400 0.079 0.000 2.032 129 K HA -0.169 4.222 4.320 0.119 0.000 0.209 129 K C 1.931 178.604 176.600 0.122 0.000 1.048 129 K CA 1.624 58.011 56.287 0.167 0.000 0.927 129 K CB -0.401 32.227 32.500 0.212 0.000 0.712 129 K HN 0.424 nan 8.250 nan 0.000 0.441 130 G N 0.187 109.035 108.800 0.080 0.000 2.422 130 G HA2 -0.250 3.781 3.960 0.119 0.000 0.218 130 G HA3 -0.250 3.781 3.960 0.119 0.000 0.218 130 G C 1.542 176.471 174.900 0.048 0.000 1.146 130 G CA 0.910 46.047 45.100 0.063 0.000 0.769 130 G HN 0.460 nan 8.290 nan 0.000 0.547 131 A N 0.504 123.349 122.820 0.041 0.000 1.898 131 A HA 0.153 4.545 4.320 0.119 0.000 0.216 131 A C 2.397 180.012 177.584 0.051 0.000 1.181 131 A CA 1.093 53.175 52.037 0.075 0.000 0.620 131 A CB -0.358 18.627 19.000 -0.027 0.000 0.819 131 A HN 0.346 nan 8.150 nan 0.000 0.442 132 L N -0.539 120.635 121.223 -0.081 0.000 2.141 132 L HA -0.143 4.269 4.340 0.119 0.000 0.209 132 L C 1.863 178.600 176.870 -0.222 0.000 1.094 132 L CA 1.031 55.696 54.840 -0.292 0.000 0.763 132 L CB -0.519 41.123 42.059 -0.696 0.000 0.908 132 L HN 0.321 nan 8.230 nan 0.000 0.437 133 D N 0.213 120.616 120.400 0.004 0.000 2.144 133 D HA -0.145 4.566 4.640 0.119 0.000 0.199 133 D C 2.372 178.588 176.300 -0.140 0.000 0.984 133 D CA 1.147 55.201 54.000 0.090 0.000 0.834 133 D CB -0.007 40.856 40.800 0.105 0.000 0.955 133 D HN 0.296 nan 8.370 nan 0.000 0.465 134 L N 0.142 121.211 121.223 -0.257 0.000 2.093 134 L HA -0.148 4.264 4.340 0.119 0.000 0.208 134 L C 2.405 178.565 176.870 -1.182 0.000 1.085 134 L CA 0.382 54.813 54.840 -0.682 0.000 0.755 134 L CB -0.269 41.433 42.059 -0.595 0.000 0.904 134 L HN 0.069 nan 8.230 nan 0.000 0.435 135 L N 0.341 121.175 121.223 -0.648 0.000 2.056 135 L HA -0.198 4.214 4.340 0.119 0.000 0.207 135 L C 2.464 179.118 176.870 -0.360 0.000 1.078 135 L CA 1.756 56.309 54.840 -0.478 0.000 0.749 135 L CB -0.505 41.461 42.059 -0.155 0.000 0.901 135 L HN 0.194 nan 8.230 nan 0.000 0.433 136 E N -0.549 119.525 120.200 -0.210 0.000 2.085 136 E HA -0.271 4.150 4.350 0.119 0.000 0.194 136 E C 2.138 178.636 176.600 -0.170 0.000 0.994 136 E CA 1.793 58.172 56.400 -0.035 0.000 0.801 136 E CB -0.198 29.623 29.700 0.202 0.000 0.743 136 E HN 0.647 nan 8.360 nan 0.000 0.453 137 Q N -0.740 118.894 119.800 -0.278 0.000 2.020 137 Q HA -0.135 4.277 4.340 0.119 0.000 0.202 137 Q C 2.294 178.205 176.000 -0.148 0.000 0.982 137 Q CA 1.758 57.406 55.803 -0.260 0.000 0.838 137 Q CB -0.357 28.201 28.738 -0.300 0.000 0.899 137 Q HN 0.420 nan 8.270 nan 0.000 0.423 138 F N 0.522 120.342 119.950 -0.218 0.000 2.120 138 F HA -0.194 4.393 4.527 0.100 0.000 0.300 138 F C 2.101 177.772 175.800 -0.214 0.000 1.095 138 F CA 0.708 58.568 58.000 -0.234 0.000 1.249 138 F CB -0.192 38.619 39.000 -0.315 0.000 0.995 138 F HN 0.034 nan 8.300 nan 0.000 0.480 139 V N -2.699 117.175 119.914 -0.068 0.000 3.602 139 V HA 0.129 4.321 4.120 0.119 0.000 0.289 139 V C 0.266 176.356 176.094 -0.007 0.000 1.265 139 V CA 0.215 62.468 62.300 -0.078 0.000 1.202 139 V CB -1.378 30.339 31.823 -0.177 0.000 1.012 139 V HN 0.088 nan 8.190 nan 0.000 0.431 140 T N 0.159 114.641 114.554 -0.120 0.000 2.910 140 T HA 0.500 4.922 4.350 0.119 0.000 0.287 140 T C 0.597 175.251 174.700 -0.075 0.000 1.050 140 T CA 0.448 62.411 62.100 -0.229 0.000 1.011 140 T CB 2.596 71.156 68.868 -0.513 0.000 1.195 140 T HN 0.501 nan 8.240 nan 0.000 0.540 141 E N -0.177 119.998 120.200 -0.042 0.000 4.795 141 E HA -0.239 4.183 4.350 0.119 0.000 0.162 141 E C -0.110 176.502 176.600 0.020 0.000 1.142 141 E CA 1.348 57.745 56.400 -0.006 0.000 2.419 141 E CB -0.374 29.327 29.700 0.002 0.000 1.740 141 E HN 0.622 nan 8.360 nan 0.000 0.493 142 R N -1.442 119.076 120.500 0.032 0.000 2.764 142 R HA 0.661 5.073 4.340 0.119 0.000 0.270 142 R C 0.189 176.533 176.300 0.074 0.000 1.014 142 R CA -0.008 56.131 56.100 0.065 0.000 0.904 142 R CB 1.138 31.481 30.300 0.071 0.000 1.236 142 R HN 0.099 nan 8.270 nan 0.000 0.466 143 A N 0.550 123.427 122.820 0.096 0.000 2.067 143 A HA 0.089 4.481 4.320 0.119 0.000 0.217 143 A C -0.067 177.403 177.584 -0.189 0.000 1.156 143 A CA 1.209 53.220 52.037 -0.043 0.000 0.683 143 A CB 0.003 18.952 19.000 -0.085 0.000 0.808 143 A HN 0.476 nan 8.150 nan 0.000 0.455 144 Y N -3.275 117.113 120.300 0.147 0.000 2.621 144 Y HA 0.562 5.182 4.550 0.117 0.000 0.334 144 Y C 1.494 177.430 175.900 0.060 0.000 1.074 144 Y CA -0.595 57.625 58.100 0.201 0.000 1.149 144 Y CB 1.188 39.733 38.460 0.142 0.000 1.302 144 Y HN 0.004 nan 8.280 nan 0.000 0.501 145 A N 0.978 123.933 122.820 0.226 0.000 1.948 145 A HA -0.020 4.372 4.320 0.119 0.000 0.220 145 A C 1.562 179.105 177.584 -0.068 0.000 1.177 145 A CA 2.587 54.615 52.037 -0.016 0.000 0.636 145 A CB -0.857 18.186 19.000 0.072 0.000 0.815 145 A HN 0.941 nan 8.150 nan 0.000 0.449 146 A N -3.490 119.316 122.820 -0.023 0.000 2.704 146 A HA 0.709 5.101 4.320 0.119 0.000 0.260 146 A C 0.405 177.930 177.584 -0.099 0.000 1.144 146 A CA 1.025 52.995 52.037 -0.113 0.000 0.985 146 A CB -0.201 18.735 19.000 -0.107 0.000 1.256 146 A HN 1.681 nan 8.150 nan 0.000 0.598 147 A N -0.768 122.013 122.820 -0.065 0.000 2.493 147 A HA 0.590 4.981 4.320 0.119 0.000 0.300 147 A C -1.387 176.188 177.584 -0.015 0.000 1.152 147 A CA -0.185 51.777 52.037 -0.124 0.000 0.643 147 A CB 0.102 18.887 19.000 -0.358 0.000 1.316 147 A HN -0.066 nan 8.150 nan 0.000 0.469 148 D N 0.925 121.311 120.400 -0.023 0.000 2.460 148 D HA 0.284 4.996 4.640 0.119 0.000 0.229 148 D C -0.502 175.862 176.300 0.107 0.000 1.170 148 D CA 0.922 55.010 54.000 0.146 0.000 0.827 148 D CB -0.279 40.600 40.800 0.132 0.000 0.973 148 D HN 0.631 nan 8.370 nan 0.000 0.496 149 H N -2.851 116.025 119.070 -0.322 0.000 3.043 149 H HA 0.259 4.888 4.556 0.122 0.000 0.317 149 H C -1.127 173.618 175.328 -0.972 0.000 1.321 149 H CA -0.932 54.536 56.048 -0.968 0.000 1.243 149 H CB 0.214 29.731 29.762 -0.408 0.000 1.924 149 H HN -0.128 nan 8.280 nan 0.000 0.527 150 L N 2.387 122.982 121.223 -1.046 0.000 2.525 150 L HA 0.377 4.789 4.340 0.119 0.000 0.278 150 L C -0.111 176.730 176.870 -0.049 0.000 1.218 150 L CA 1.190 55.867 54.840 -0.273 0.000 0.878 150 L CB 0.264 42.314 42.059 -0.015 0.000 1.127 150 L HN 1.092 nan 8.230 nan 0.000 0.492 151 T N 0.257 114.820 114.554 0.015 0.000 2.804 151 T HA 0.308 4.729 4.350 0.119 0.000 0.290 151 T C 1.079 175.838 174.700 0.098 0.000 1.099 151 T CA -0.256 61.879 62.100 0.058 0.000 1.011 151 T CB 1.045 69.927 68.868 0.024 0.000 1.291 151 T HN 0.472 nan 8.240 nan 0.000 0.523 152 V N -0.944 119.029 119.914 0.098 0.000 2.688 152 V HA 0.047 4.239 4.120 0.119 0.000 0.256 152 V C 2.698 178.854 176.094 0.104 0.000 1.084 152 V CA 1.809 64.149 62.300 0.067 0.000 1.103 152 V CB -2.017 29.805 31.823 -0.002 0.000 0.688 152 V HN 1.038 nan 8.190 nan 0.000 0.480 153 A N 0.362 123.262 122.820 0.132 0.000 1.969 153 A HA -0.158 4.234 4.320 0.119 0.000 0.218 153 A C 2.028 179.755 177.584 0.237 0.000 1.169 153 A CA 1.689 53.824 52.037 0.163 0.000 0.635 153 A CB -0.577 18.497 19.000 0.123 0.000 0.810 153 A HN 0.612 nan 8.150 nan 0.000 0.445 154 D N 0.040 120.600 120.400 0.266 0.000 2.123 154 D HA -0.079 4.632 4.640 0.119 0.000 0.200 154 D C 1.947 178.426 176.300 0.299 0.000 0.976 154 D CA 1.176 55.425 54.000 0.415 0.000 0.831 154 D CB -0.186 40.852 40.800 0.397 0.000 0.974 154 D HN 0.495 nan 8.370 nan 0.000 0.469 155 I N 0.956 121.625 120.570 0.164 0.000 2.179 155 I HA -0.284 3.957 4.170 0.119 0.000 0.242 155 I C 2.685 178.864 176.117 0.103 0.000 1.088 155 I CA 0.783 62.133 61.300 0.082 0.000 1.357 155 I CB -0.308 37.708 38.000 0.028 0.000 1.051 155 I HN 0.079 nan 8.210 nan 0.000 0.409 156 C N 0.722 120.095 119.300 0.122 0.000 2.432 156 C HA -0.134 4.398 4.460 0.119 0.000 0.277 156 C C 2.753 177.860 174.990 0.195 0.000 1.249 156 C CA 0.615 59.701 59.018 0.113 0.000 1.725 156 C CB -0.973 26.862 27.740 0.157 0.000 2.028 156 C HN 0.448 nan 8.230 nan 0.000 0.477 157 L N 0.307 121.715 121.223 0.308 0.000 2.201 157 L HA -0.131 4.281 4.340 0.119 0.000 0.212 157 L C 2.489 179.652 176.870 0.488 0.000 1.105 157 L CA 0.666 55.752 54.840 0.410 0.000 0.775 157 L CB -0.650 41.683 42.059 0.457 0.000 0.913 157 L HN 0.344 nan 8.230 nan 0.000 0.440 158 L N 0.365 121.817 121.223 0.383 0.000 2.012 158 L HA -0.108 4.304 4.340 0.119 0.000 0.210 158 L C 2.347 179.337 176.870 0.199 0.000 1.073 158 L CA 2.303 57.246 54.840 0.172 0.000 0.748 158 L CB -1.239 40.815 42.059 -0.010 0.000 0.891 158 L HN 0.122 nan 8.230 nan 0.000 0.431 159 G N -1.909 107.001 108.800 0.184 0.000 2.421 159 G HA2 -0.259 3.772 3.960 0.119 0.000 0.216 159 G HA3 -0.259 3.772 3.960 0.119 0.000 0.216 159 G C 1.461 176.486 174.900 0.209 0.000 1.171 159 G CA 1.206 46.416 45.100 0.183 0.000 0.775 159 G HN 0.445 nan 8.290 nan 0.000 0.543 160 T N 0.651 115.333 114.554 0.213 0.000 2.708 160 T HA -0.106 4.316 4.350 0.119 0.000 0.266 160 T C 2.572 177.450 174.700 0.296 0.000 1.037 160 T CA 1.310 63.601 62.100 0.318 0.000 1.146 160 T CB -0.251 68.807 68.868 0.317 0.000 0.865 160 T HN 0.059 nan 8.240 nan 0.000 0.435 161 V N 2.085 122.170 119.914 0.284 0.000 2.358 161 V HA -0.159 4.033 4.120 0.119 0.000 0.246 161 V C 2.985 179.211 176.094 0.220 0.000 1.047 161 V CA 2.107 64.561 62.300 0.256 0.000 1.035 161 V CB -1.236 30.804 31.823 0.363 0.000 0.658 161 V HN 0.732 nan 8.190 nan 0.000 0.452 162 T N -1.211 113.474 114.554 0.219 0.000 3.007 162 T HA -0.020 4.401 4.350 0.119 0.000 0.270 162 T C 1.723 176.544 174.700 0.202 0.000 1.107 162 T CA 1.173 63.388 62.100 0.191 0.000 1.118 162 T CB -0.272 68.721 68.868 0.208 0.000 0.889 162 T HN 0.435 nan 8.240 nan 0.000 0.506 163 A N 1.147 124.127 122.820 0.266 0.000 2.121 163 A HA 0.300 4.691 4.320 0.119 0.000 0.218 163 A C 2.280 180.059 177.584 0.325 0.000 1.154 163 A CA 0.569 52.825 52.037 0.365 0.000 0.679 163 A CB -0.801 18.452 19.000 0.422 0.000 0.795 163 A HN 0.583 nan 8.150 nan 0.000 0.458 164 L N -0.210 121.141 121.223 0.213 0.000 2.191 164 L HA -0.214 4.198 4.340 0.119 0.000 0.212 164 L C 2.027 179.006 176.870 0.182 0.000 1.103 164 L CA 0.736 55.678 54.840 0.170 0.000 0.769 164 L CB -0.631 41.521 42.059 0.154 0.000 0.908 164 L HN 0.385 nan 8.230 nan 0.000 0.438 165 N N -0.200 118.573 118.700 0.122 0.000 2.132 165 N HA -0.243 4.569 4.740 0.119 0.000 0.191 165 N C 1.501 177.020 175.510 0.016 0.000 1.015 165 N CA 1.617 54.677 53.050 0.015 0.000 0.864 165 N CB -0.453 37.962 38.487 -0.120 0.000 1.006 165 N HN 0.425 nan 8.380 nan 0.000 0.430 166 W N 1.266 122.602 121.300 0.061 0.000 2.350 166 W HA -0.011 4.720 4.660 0.118 0.000 0.289 166 W C 1.831 178.378 176.519 0.047 0.000 1.215 166 W CA 0.368 57.741 57.345 0.046 0.000 1.236 166 W CB -0.346 29.136 29.460 0.037 0.000 1.130 166 W HN 0.039 nan 8.180 nan 0.000 0.541 167 L N 0.079 121.468 121.223 0.277 0.000 2.567 167 L HA 0.111 4.523 4.340 0.119 0.000 0.225 167 L C 0.884 177.865 176.870 0.185 0.000 1.119 167 L CA 0.176 55.139 54.840 0.205 0.000 0.871 167 L CB -0.429 41.731 42.059 0.169 0.000 1.036 167 L HN -0.211 nan 8.230 nan 0.000 0.459 168 K N 0.581 121.075 120.400 0.157 0.000 3.096 168 K HA -0.254 4.138 4.320 0.119 0.000 0.266 168 K C -0.129 176.559 176.600 0.147 0.000 1.043 168 K CA 0.397 56.753 56.287 0.115 0.000 0.758 168 K CB -2.158 30.391 32.500 0.082 0.000 1.260 168 K HN 0.316 nan 8.250 nan 0.000 0.481 169 H N 0.759 119.878 119.070 0.082 0.000 2.800 169 H HA 0.198 4.828 4.556 0.124 0.000 0.291 169 H C -0.255 175.138 175.328 0.108 0.000 1.076 169 H CA -0.326 55.778 56.048 0.093 0.000 1.452 169 H CB 0.543 30.361 29.762 0.093 0.000 1.461 169 H HN 0.150 nan 8.280 nan 0.000 0.488 170 D N 4.558 124.879 120.400 -0.131 0.000 2.434 170 D HA -0.069 4.643 4.640 0.119 0.000 0.252 170 D C 0.585 176.937 176.300 0.086 0.000 1.185 170 D CA 0.361 54.342 54.000 -0.031 0.000 0.886 170 D CB 0.690 41.446 40.800 -0.073 0.000 1.148 170 D HN 0.662 nan 8.370 nan 0.000 0.483 171 L N 3.584 124.908 121.223 0.168 0.000 2.653 171 L HA 0.044 4.456 4.340 0.119 0.000 0.231 171 L C 2.045 179.061 176.870 0.242 0.000 1.153 171 L CA -0.214 54.812 54.840 0.309 0.000 0.933 171 L CB 0.050 42.261 42.059 0.254 0.000 1.175 171 L HN 0.462 nan 8.230 nan 0.000 0.473 172 E N 2.322 122.583 120.200 0.101 0.000 2.049 172 E HA -0.185 4.237 4.350 0.119 0.000 0.198 172 E C -0.753 175.807 176.600 -0.067 0.000 1.007 172 E CA 1.457 57.867 56.400 0.017 0.000 0.809 172 E CB -0.811 28.877 29.700 -0.019 0.000 0.749 172 E HN 0.314 nan 8.360 nan 0.000 0.450 173 P HA -0.040 nan 4.420 nan 0.000 0.251 173 P C -0.560 176.200 177.300 -0.900 0.000 1.251 173 P CA 0.512 63.271 63.100 -0.568 0.000 0.763 173 P CB -0.669 30.598 31.700 -0.723 0.000 1.067 174 F N -0.505 119.483 119.950 0.064 0.000 2.769 174 F HA 0.367 4.970 4.527 0.127 0.000 0.358 174 F C -1.828 174.030 175.800 0.096 0.000 1.285 174 F CA -2.331 55.726 58.000 0.095 0.000 1.199 174 F CB 1.315 40.381 39.000 0.109 0.000 1.558 174 F HN -0.219 nan 8.300 nan 0.000 0.583 175 P HA -0.169 nan 4.420 nan 0.000 0.215 175 P C 1.180 178.478 177.300 -0.003 0.000 1.153 175 P CA 1.877 64.986 63.100 0.015 0.000 0.853 175 P CB 0.106 31.733 31.700 -0.121 0.000 0.788 176 H N -1.499 117.647 119.070 0.128 0.000 2.423 176 H HA 0.005 4.633 4.556 0.120 0.000 0.297 176 H C 1.950 177.400 175.328 0.203 0.000 1.075 176 H CA 0.928 57.051 56.048 0.126 0.000 1.342 176 H CB -0.881 28.928 29.762 0.079 0.000 1.395 176 H HN 0.115 nan 8.280 nan 0.000 0.530 177 I N 0.249 121.029 120.570 0.350 0.000 2.353 177 I HA -0.203 4.039 4.170 0.119 0.000 0.248 177 I C 2.167 178.535 176.117 0.418 0.000 1.119 177 I CA 1.014 62.569 61.300 0.425 0.000 1.417 177 I CB -0.122 38.079 38.000 0.335 0.000 1.078 177 I HN 0.222 nan 8.210 nan 0.000 0.421 178 R N 0.788 121.446 120.500 0.264 0.000 2.075 178 R HA -0.095 4.317 4.340 0.119 0.000 0.232 178 R C 2.458 178.823 176.300 0.108 0.000 1.126 178 R CA 1.430 57.628 56.100 0.162 0.000 0.963 178 R CB -0.467 29.901 30.300 0.114 0.000 0.858 178 R HN 0.328 nan 8.270 nan 0.000 0.435 179 A N 0.902 123.786 122.820 0.107 0.000 1.877 179 A HA -0.212 4.180 4.320 0.119 0.000 0.216 179 A C 1.918 179.548 177.584 0.077 0.000 1.186 179 A CA 1.326 53.399 52.037 0.059 0.000 0.620 179 A CB -0.907 18.116 19.000 0.037 0.000 0.822 179 A HN 0.610 nan 8.150 nan 0.000 0.443 180 W N 0.759 122.047 121.300 -0.020 0.000 2.335 180 W HA -0.190 4.544 4.660 0.123 0.000 0.311 180 W C 1.737 178.233 176.519 -0.039 0.000 1.213 180 W CA 1.925 59.245 57.345 -0.042 0.000 1.274 180 W CB -0.570 28.898 29.460 0.014 0.000 1.148 180 W HN 0.251 nan 8.180 nan 0.000 0.498 181 L N 0.471 121.550 121.223 -0.239 0.000 2.043 181 L HA -0.277 4.135 4.340 0.119 0.000 0.212 181 L C 2.657 179.295 176.870 -0.386 0.000 1.075 181 L CA 2.251 56.804 54.840 -0.479 0.000 0.752 181 L CB -1.038 40.926 42.059 -0.159 0.000 0.891 181 L HN 0.175 nan 8.230 nan 0.000 0.432 182 E N 0.321 120.396 120.200 -0.208 0.000 2.077 182 E HA -0.281 4.140 4.350 0.119 0.000 0.193 182 E C 2.356 178.843 176.600 -0.188 0.000 0.989 182 E CA 1.182 57.484 56.400 -0.164 0.000 0.800 182 E CB -0.009 29.643 29.700 -0.081 0.000 0.746 182 E HN 0.294 nan 8.360 nan 0.000 0.452 183 R N 0.175 120.559 120.500 -0.193 0.000 2.073 183 R HA -0.125 4.287 4.340 0.119 0.000 0.234 183 R C 2.254 178.442 176.300 -0.186 0.000 1.134 183 R CA 1.614 57.612 56.100 -0.171 0.000 0.952 183 R CB -0.221 29.955 30.300 -0.207 0.000 0.850 183 R HN 0.134 nan 8.270 nan 0.000 0.433 184 V N 1.582 121.297 119.914 -0.333 0.000 2.307 184 V HA -0.211 3.981 4.120 0.119 0.000 0.245 184 V C 2.461 178.369 176.094 -0.310 0.000 1.045 184 V CA 1.956 64.080 62.300 -0.293 0.000 1.024 184 V CB -0.552 30.962 31.823 -0.516 0.000 0.651 184 V HN 0.407 nan 8.190 nan 0.000 0.449 185 R N 0.674 120.891 120.500 -0.472 0.000 2.127 185 R HA -0.132 4.280 4.340 0.119 0.000 0.238 185 R C 2.254 178.376 176.300 -0.298 0.000 1.134 185 R CA 1.508 57.225 56.100 -0.639 0.000 0.975 185 R CB -0.716 29.043 30.300 -0.902 0.000 0.865 185 R HN 0.524 nan 8.270 nan 0.000 0.447 186 A N 1.321 124.031 122.820 -0.182 0.000 2.172 186 A HA -0.114 4.278 4.320 0.119 0.000 0.216 186 A C 1.305 178.866 177.584 -0.037 0.000 1.154 186 A CA 0.936 52.929 52.037 -0.073 0.000 0.701 186 A CB -0.066 18.902 19.000 -0.053 0.000 0.789 186 A HN 0.343 nan 8.150 nan 0.000 0.465 187 E N -0.720 119.451 120.200 -0.049 0.000 2.501 187 E HA 0.157 4.579 4.350 0.119 0.000 0.201 187 E C -0.556 176.031 176.600 -0.021 0.000 1.016 187 E CA -0.217 56.178 56.400 -0.007 0.000 0.920 187 E CB 0.260 29.985 29.700 0.041 0.000 1.023 187 E HN 0.411 nan 8.360 nan 0.000 0.474 188 M N 1.921 121.499 119.600 -0.038 0.000 2.055 188 M HA 0.339 4.890 4.480 0.119 0.000 0.346 188 M C -2.609 173.716 176.300 0.041 0.000 1.074 188 M CA -2.568 52.726 55.300 -0.010 0.000 1.009 188 M CB 0.466 33.068 32.600 0.003 0.000 1.423 188 M HN -0.299 nan 8.290 nan 0.000 0.410 189 P HA -0.025 nan 4.420 nan 0.000 0.262 189 P C -0.319 177.006 177.300 0.041 0.000 1.182 189 P CA 0.671 63.783 63.100 0.019 0.000 0.761 189 P CB 0.307 32.002 31.700 -0.008 0.000 0.795 190 D N 0.886 121.321 120.400 0.058 0.000 2.708 190 D HA -0.268 4.444 4.640 0.119 0.000 0.236 190 D C 0.591 176.953 176.300 0.105 0.000 1.146 190 D CA 0.703 54.743 54.000 0.066 0.000 0.662 190 D CB -1.454 39.369 40.800 0.038 0.000 1.059 190 D HN 0.517 nan 8.370 nan 0.000 0.428 191 Y N 0.551 120.873 120.300 0.036 0.000 2.165 191 Y HA -0.220 4.401 4.550 0.118 0.000 0.286 191 Y C 2.358 178.355 175.900 0.162 0.000 1.155 191 Y CA 2.501 60.652 58.100 0.084 0.000 1.164 191 Y CB 0.051 38.529 38.460 0.030 0.000 0.978 191 Y HN 0.259 nan 8.280 nan 0.000 0.513 192 E N -0.185 120.070 120.200 0.093 0.000 2.110 192 E HA -0.301 4.121 4.350 0.119 0.000 0.193 192 E C 2.072 178.644 176.600 -0.047 0.000 0.988 192 E CA 1.464 57.874 56.400 0.017 0.000 0.804 192 E CB -0.172 29.567 29.700 0.065 0.000 0.745 192 E HN 0.528 nan 8.360 nan 0.000 0.458 193 E N 0.038 120.233 120.200 -0.007 0.000 2.106 193 E HA -0.186 4.236 4.350 0.119 0.000 0.192 193 E C 1.698 178.278 176.600 -0.032 0.000 0.984 193 E CA 1.187 57.580 56.400 -0.013 0.000 0.806 193 E CB -0.536 29.174 29.700 0.016 0.000 0.750 193 E HN 0.409 nan 8.360 nan 0.000 0.458 194 F N 0.551 120.388 119.950 -0.187 0.000 2.102 194 F HA -0.149 4.449 4.527 0.118 0.000 0.298 194 F C 2.508 178.153 175.800 -0.259 0.000 1.105 194 F CA 1.889 59.759 58.000 -0.217 0.000 1.239 194 F CB -1.023 37.805 39.000 -0.287 0.000 0.991 194 F HN 0.108 nan 8.300 nan 0.000 0.474 195 S N -0.186 115.215 115.700 -0.499 0.000 2.383 195 S HA -0.262 4.279 4.470 0.119 0.000 0.229 195 S C 2.166 176.555 174.600 -0.350 0.000 1.030 195 S CA 1.727 59.620 58.200 -0.513 0.000 1.002 195 S CB -0.512 62.483 63.200 -0.341 0.000 0.829 195 S HN 0.422 nan 8.310 nan 0.000 0.467 196 K N 1.157 121.414 120.400 -0.239 0.000 2.062 196 K HA 0.021 4.413 4.320 0.119 0.000 0.205 196 K C 2.258 178.755 176.600 -0.171 0.000 1.051 196 K CA 1.655 57.846 56.287 -0.160 0.000 0.941 196 K CB -0.718 31.723 32.500 -0.098 0.000 0.719 196 K HN 0.346 nan 8.250 nan 0.000 0.440 197 Q N 0.145 119.827 119.800 -0.197 0.000 2.124 197 Q HA -0.064 4.348 4.340 0.119 0.000 0.202 197 Q C 1.811 177.692 176.000 -0.198 0.000 0.977 197 Q CA 1.768 57.476 55.803 -0.158 0.000 0.850 197 Q CB -0.332 28.333 28.738 -0.120 0.000 0.901 197 Q HN 0.169 nan 8.270 nan 0.000 0.429 198 V N 0.606 120.305 119.914 -0.359 0.000 2.295 198 V HA -0.275 3.917 4.120 0.119 0.000 0.246 198 V C 2.282 178.267 176.094 -0.182 0.000 1.049 198 V CA 1.863 63.973 62.300 -0.317 0.000 1.024 198 V CB -1.292 30.222 31.823 -0.514 0.000 0.648 198 V HN 0.528 nan 8.190 nan 0.000 0.447 199 A N -0.215 122.490 122.820 -0.192 0.000 1.933 199 A HA -0.246 4.146 4.320 0.119 0.000 0.218 199 A C 1.954 179.482 177.584 -0.094 0.000 1.175 199 A CA 2.018 53.970 52.037 -0.142 0.000 0.628 199 A CB -0.609 18.307 19.000 -0.141 0.000 0.814 199 A HN 0.546 nan 8.150 nan 0.000 0.444 200 D N -0.041 120.306 120.400 -0.088 0.000 2.144 200 D HA -0.089 4.623 4.640 0.119 0.000 0.200 200 D C 1.245 177.523 176.300 -0.036 0.000 0.978 200 D CA 1.372 55.339 54.000 -0.056 0.000 0.833 200 D CB -0.383 40.387 40.800 -0.051 0.000 0.961 200 D HN 0.419 nan 8.370 nan 0.000 0.470 201 D N -0.679 119.699 120.400 -0.037 0.000 2.149 201 D HA -0.055 4.657 4.640 0.119 0.000 0.201 201 D C 1.881 178.187 176.300 0.011 0.000 0.972 201 D CA 0.976 54.968 54.000 -0.012 0.000 0.835 201 D CB -0.109 40.686 40.800 -0.009 0.000 0.966 201 D HN 0.090 nan 8.370 nan 0.000 0.476 202 T N 0.500 115.063 114.554 0.016 0.000 2.746 202 T HA -0.067 4.355 4.350 0.119 0.000 0.267 202 T C 1.031 175.761 174.700 0.050 0.000 1.039 202 T CA 0.357 62.498 62.100 0.067 0.000 1.142 202 T CB -0.198 68.692 68.868 0.036 0.000 0.866 202 T HN 0.096 nan 8.240 nan 0.000 0.444 203 L N 1.199 122.427 121.223 0.009 0.000 2.562 203 L HA 0.285 4.696 4.340 0.119 0.000 0.271 203 L C 1.069 177.946 176.870 0.012 0.000 1.167 203 L CA 0.261 55.105 54.840 0.007 0.000 0.917 203 L CB 0.253 42.305 42.059 -0.012 0.000 1.187 203 L HN 0.424 nan 8.230 nan 0.000 0.482 204 A N 1.533 124.359 122.820 0.010 0.000 3.447 204 A HA -0.174 4.218 4.320 0.119 0.000 0.209 204 A C 0.730 178.315 177.584 0.001 0.000 0.759 204 A CA 0.342 52.382 52.037 0.004 0.000 2.053 204 A CB -1.277 17.724 19.000 0.002 0.000 0.714 204 A HN 0.714 nan 8.150 nan 0.000 0.635 205 S N 0.000 115.701 115.700 0.001 0.000 2.498 205 S HA 0.000 4.542 4.470 0.119 0.000 0.327 205 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 205 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517