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 2o20_1_H DATA FIRST_RESID 61 DATA SEQUENCE KRTTTVGVIL PTITSTYFAA ITRGVDDIAS MYKYNMILAN SDNDVEKEEK DATA SEQUENCE VLETFLSKQV DGIVYMGSSL DEKIRTSLKN SRTPVVLVGT IDGDKEIPSV DATA SEQUENCE NIDYHLAAYQ STKKLIDSGN KKIAYIMGSL KDVENTERMV GYQEALLEAN DATA SEQUENCE IEFDENLVFE GNYSYEQGKA LAERLLERGA TSAVVSHDTV AVGLLSAMMD DATA SEQUENCE KGVKVPEDFE IISGANSPIT QYTYPTLTSV NQPLYDLGAV AMRLLTKLML DATA SEQUENCE KEDVEQNQLV LDHEIFSRRS TK 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 61 K HA 0.000 nan 4.320 nan 0.000 0.191 61 K C 0.000 176.600 176.600 -0.001 0.000 0.988 61 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 61 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 62 R N 2.619 123.115 120.500 -0.007 0.000 2.523 62 R HA 0.061 4.400 4.340 -0.001 0.000 0.281 62 R C -0.568 175.726 176.300 -0.010 0.000 0.969 62 R CA 0.803 56.899 56.100 -0.007 0.000 1.093 62 R CB 0.221 30.512 30.300 -0.014 0.000 0.917 62 R HN 0.717 nan 8.270 nan 0.000 0.408 63 T N 4.137 118.694 114.554 0.006 0.000 2.905 63 T HA -0.057 4.292 4.350 -0.001 0.000 0.299 63 T C 0.061 174.747 174.700 -0.023 0.000 1.024 63 T CA 0.395 62.509 62.100 0.023 0.000 1.151 63 T CB 0.390 69.288 68.868 0.050 0.000 0.987 63 T HN 0.557 nan 8.240 nan 0.000 0.535 64 T N 4.733 119.246 114.554 -0.069 0.000 2.905 64 T HA 0.166 4.516 4.350 -0.001 0.000 0.299 64 T C 0.535 175.115 174.700 -0.201 0.000 1.024 64 T CA 0.181 62.126 62.100 -0.258 0.000 1.151 64 T CB 0.132 68.599 68.868 -0.667 0.000 0.987 64 T HN 0.596 nan 8.240 nan 0.000 0.535 65 T N 3.456 117.892 114.554 -0.195 0.000 2.812 65 T HA 0.498 4.847 4.350 -0.001 0.000 0.282 65 T C -0.338 174.246 174.700 -0.192 0.000 0.990 65 T CA -0.615 61.401 62.100 -0.141 0.000 0.960 65 T CB 1.313 70.114 68.868 -0.112 0.000 0.948 65 T HN 0.327 nan 8.240 nan 0.000 0.438 66 V N 2.538 122.356 119.914 -0.160 0.000 2.417 66 V HA 0.736 4.856 4.120 -0.001 0.000 0.291 66 V C 0.708 176.634 176.094 -0.281 0.000 1.024 66 V CA -0.765 61.427 62.300 -0.179 0.000 0.861 66 V CB 1.749 33.534 31.823 -0.063 0.000 0.985 66 V HN 1.037 nan 8.190 nan 0.000 0.436 67 G N 3.425 111.938 108.800 -0.479 0.000 2.335 67 G HA2 0.579 4.539 3.960 -0.001 0.000 0.316 67 G HA3 0.579 4.539 3.960 -0.001 0.000 0.316 67 G C -0.942 173.788 174.900 -0.284 0.000 1.129 67 G CA -0.343 44.208 45.100 -0.916 0.000 0.899 67 G HN 0.555 nan 8.290 nan 0.000 0.448 68 V N 4.117 124.025 119.914 -0.010 0.000 2.409 68 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 68 V C -0.065 176.162 176.094 0.222 0.000 1.020 68 V CA -0.607 61.763 62.300 0.116 0.000 0.848 68 V CB 1.315 33.169 31.823 0.052 0.000 0.990 68 V HN 0.625 nan 8.190 nan 0.000 0.430 69 I N 6.753 127.414 120.570 0.151 0.000 2.354 69 I HA 0.666 4.836 4.170 -0.001 0.000 0.292 69 I C -0.453 175.533 176.117 -0.219 0.000 0.989 69 I CA -0.586 60.716 61.300 0.004 0.000 1.188 69 I CB 1.479 39.478 38.000 -0.002 0.000 1.342 69 I HN 0.559 nan 8.210 nan 0.000 0.457 70 L N 3.858 124.944 121.223 -0.229 0.000 2.424 70 L HA 0.633 4.973 4.340 -0.001 0.000 0.258 70 L C -2.641 174.029 176.870 -0.333 0.000 0.995 70 L CA -1.750 52.861 54.840 -0.382 0.000 0.821 70 L CB 1.936 43.856 42.059 -0.231 0.000 1.383 70 L HN 0.102 nan 8.230 nan 0.000 0.410 71 P HA -0.102 nan 4.420 nan 0.000 0.214 71 P C 0.196 177.441 177.300 -0.091 0.000 1.163 71 P CA 1.504 64.464 63.100 -0.233 0.000 0.889 71 P CB 0.151 31.732 31.700 -0.200 0.000 0.790 72 T N -3.238 111.307 114.554 -0.015 0.000 3.047 72 T HA 0.237 4.586 4.350 -0.001 0.000 0.340 72 T C 0.282 175.040 174.700 0.098 0.000 1.421 72 T CA -0.628 61.495 62.100 0.038 0.000 1.090 72 T CB 0.426 69.324 68.868 0.049 0.000 1.292 72 T HN -0.269 nan 8.240 nan 0.000 0.480 73 I N 4.018 124.632 120.570 0.074 0.000 2.657 73 I HA -0.033 4.136 4.170 -0.001 0.000 0.261 73 I C 2.363 178.538 176.117 0.098 0.000 1.212 73 I CA 2.370 63.724 61.300 0.090 0.000 1.453 73 I CB 0.118 38.155 38.000 0.061 0.000 1.092 73 I HN 0.883 nan 8.210 nan 0.000 0.452 74 T N -3.143 111.465 114.554 0.089 0.000 3.148 74 T HA 0.067 4.416 4.350 -0.001 0.000 0.253 74 T C 1.033 175.801 174.700 0.114 0.000 1.134 74 T CA 0.343 62.492 62.100 0.082 0.000 1.051 74 T CB -0.541 68.359 68.868 0.055 0.000 0.959 74 T HN 0.266 nan 8.240 nan 0.000 0.525 75 S N 2.132 117.937 115.700 0.174 0.000 2.439 75 S HA 0.285 4.755 4.470 -0.001 0.000 0.282 75 S C 1.586 176.305 174.600 0.198 0.000 1.170 75 S CA -0.166 58.167 58.200 0.221 0.000 1.054 75 S CB 0.789 64.220 63.200 0.385 0.000 0.956 75 S HN 0.536 nan 8.310 nan 0.000 0.490 76 T N 3.271 117.917 114.554 0.154 0.000 2.962 76 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 76 T C 1.433 176.203 174.700 0.116 0.000 1.088 76 T CA 1.018 63.197 62.100 0.131 0.000 1.127 76 T CB -0.632 68.311 68.868 0.125 0.000 0.883 76 T HN 0.765 nan 8.240 nan 0.000 0.493 77 Y N 1.394 121.669 120.300 -0.041 0.000 2.089 77 Y HA -0.050 4.499 4.550 -0.001 0.000 0.282 77 Y C 1.822 177.608 175.900 -0.189 0.000 1.139 77 Y CA 1.467 59.457 58.100 -0.184 0.000 1.123 77 Y CB -0.510 37.711 38.460 -0.398 0.000 0.980 77 Y HN 0.193 nan 8.280 nan 0.000 0.493 78 F N -0.176 119.924 119.950 0.251 0.000 2.259 78 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 78 F C 2.525 178.347 175.800 0.037 0.000 1.088 78 F CA 0.908 58.979 58.000 0.119 0.000 1.358 78 F CB -1.253 37.844 39.000 0.163 0.000 1.040 78 F HN 0.160 nan 8.300 nan 0.000 0.505 79 A N 0.159 123.099 122.820 0.200 0.000 1.902 79 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 79 A C 2.460 180.092 177.584 0.080 0.000 1.181 79 A CA 1.750 53.863 52.037 0.128 0.000 0.623 79 A CB -1.238 17.831 19.000 0.116 0.000 0.818 79 A HN 0.286 nan 8.150 nan 0.000 0.443 80 A N -0.020 122.827 122.820 0.046 0.000 1.902 80 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 80 A C 2.103 179.689 177.584 0.003 0.000 1.181 80 A CA 1.517 53.573 52.037 0.033 0.000 0.623 80 A CB -0.628 18.372 19.000 -0.000 0.000 0.818 80 A HN 0.494 nan 8.150 nan 0.000 0.443 81 I N -0.323 120.207 120.570 -0.066 0.000 2.208 81 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 81 I C 2.546 178.636 176.117 -0.045 0.000 1.097 81 I CA 1.801 63.057 61.300 -0.074 0.000 1.363 81 I CB -0.621 37.348 38.000 -0.051 0.000 1.051 81 I HN 0.247 nan 8.210 nan 0.000 0.413 82 T N 0.436 115.001 114.554 0.017 0.000 2.788 82 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 82 T C 1.982 176.680 174.700 -0.003 0.000 1.044 82 T CA 1.107 63.220 62.100 0.022 0.000 1.139 82 T CB -0.231 68.673 68.868 0.060 0.000 0.867 82 T HN 0.310 nan 8.240 nan 0.000 0.454 83 R N 0.502 121.012 120.500 0.016 0.000 2.120 83 R HA -0.029 4.311 4.340 -0.001 0.000 0.234 83 R C 2.868 179.114 176.300 -0.090 0.000 1.123 83 R CA 1.260 57.386 56.100 0.043 0.000 0.975 83 R CB -0.731 29.658 30.300 0.150 0.000 0.866 83 R HN 0.452 nan 8.270 nan 0.000 0.446 84 G N 0.714 109.285 108.800 -0.382 0.000 2.418 84 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 84 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 84 G C 1.505 176.186 174.900 -0.365 0.000 1.158 84 G CA 0.693 45.278 45.100 -0.858 0.000 0.771 84 G HN 0.112 nan 8.290 nan 0.000 0.545 85 V N 1.385 121.190 119.914 -0.182 0.000 2.261 85 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 85 V C 2.538 178.615 176.094 -0.030 0.000 1.047 85 V CA 2.321 64.580 62.300 -0.069 0.000 1.015 85 V CB -0.548 31.264 31.823 -0.019 0.000 0.642 85 V HN 0.411 nan 8.190 nan 0.000 0.446 86 D N 0.278 120.665 120.400 -0.021 0.000 2.133 86 D HA -0.230 4.410 4.640 -0.001 0.000 0.192 86 D C 1.782 178.083 176.300 0.003 0.000 1.001 86 D CA 1.828 55.833 54.000 0.008 0.000 0.844 86 D CB -0.260 40.552 40.800 0.021 0.000 0.944 86 D HN 0.429 nan 8.370 nan 0.000 0.447 87 D N -0.541 119.855 120.400 -0.006 0.000 2.117 87 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 87 D C 2.094 178.374 176.300 -0.033 0.000 0.987 87 D CA 0.496 54.502 54.000 0.010 0.000 0.829 87 D CB -0.111 40.749 40.800 0.100 0.000 0.961 87 D HN 0.296 nan 8.370 nan 0.000 0.460 88 I N 0.912 121.459 120.570 -0.037 0.000 2.233 88 I HA -0.125 4.045 4.170 -0.001 0.000 0.243 88 I C 2.440 178.549 176.117 -0.013 0.000 1.093 88 I CA 0.621 61.904 61.300 -0.028 0.000 1.380 88 I CB -1.344 36.676 38.000 0.034 0.000 1.067 88 I HN -0.113 nan 8.210 nan 0.000 0.413 89 A N 0.613 123.460 122.820 0.046 0.000 1.883 89 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 89 A C 2.574 180.121 177.584 -0.062 0.000 1.186 89 A CA 2.315 54.402 52.037 0.083 0.000 0.624 89 A CB -0.856 18.244 19.000 0.166 0.000 0.822 89 A HN 0.429 nan 8.150 nan 0.000 0.444 90 S N -0.942 114.727 115.700 -0.051 0.000 2.402 90 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 90 S C 1.933 176.440 174.600 -0.154 0.000 1.021 90 S CA 1.470 59.629 58.200 -0.069 0.000 0.974 90 S CB -0.393 62.787 63.200 -0.034 0.000 0.800 90 S HN 0.637 nan 8.310 nan 0.000 0.484 91 M N 0.322 119.775 119.600 -0.245 0.000 2.144 91 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 91 M C 0.806 176.794 176.300 -0.520 0.000 1.067 91 M CA 1.706 56.766 55.300 -0.400 0.000 1.095 91 M CB -0.160 32.102 32.600 -0.563 0.000 1.365 91 M HN 0.340 nan 8.290 nan 0.000 0.406 92 Y N 0.560 120.633 120.300 -0.378 0.000 2.468 92 Y HA 0.206 4.755 4.550 -0.000 0.000 0.268 92 Y C 0.452 176.122 175.900 -0.383 0.000 1.177 92 Y CA -0.172 57.623 58.100 -0.510 0.000 1.265 92 Y CB 0.042 37.853 38.460 -1.082 0.000 1.103 92 Y HN 0.172 nan 8.280 nan 0.000 0.522 93 K N -0.925 119.393 120.400 -0.138 0.000 3.071 93 K HA -0.232 4.088 4.320 -0.001 0.000 0.265 93 K C -1.126 175.554 176.600 0.133 0.000 1.060 93 K CA 0.413 56.698 56.287 -0.004 0.000 0.767 93 K CB -2.405 30.110 32.500 0.025 0.000 1.241 93 K HN 0.287 nan 8.250 nan 0.000 0.486 94 Y N 1.217 121.564 120.300 0.077 0.000 2.397 94 Y HA 0.139 4.689 4.550 -0.000 0.000 0.335 94 Y C 1.391 177.302 175.900 0.018 0.000 1.213 94 Y CA -1.151 56.975 58.100 0.044 0.000 1.391 94 Y CB 0.317 38.805 38.460 0.048 0.000 1.293 94 Y HN 0.064 nan 8.280 nan 0.000 0.557 95 N N 1.914 120.712 118.700 0.163 0.000 2.525 95 N HA 0.403 5.143 4.740 -0.001 0.000 0.271 95 N C -0.811 174.728 175.510 0.049 0.000 1.194 95 N CA -0.391 52.703 53.050 0.074 0.000 0.964 95 N CB 0.683 39.187 38.487 0.028 0.000 1.126 95 N HN 0.492 nan 8.380 nan 0.000 0.452 96 M N 2.231 121.848 119.600 0.028 0.000 2.327 96 M HA 0.480 4.959 4.480 -0.001 0.000 0.298 96 M C -1.766 174.527 176.300 -0.011 0.000 1.065 96 M CA -0.452 54.849 55.300 0.001 0.000 0.916 96 M CB 1.576 34.193 32.600 0.028 0.000 1.630 96 M HN 0.427 nan 8.290 nan 0.000 0.442 97 I N 5.187 125.726 120.570 -0.051 0.000 2.389 97 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 97 I C -1.341 174.808 176.117 0.054 0.000 0.999 97 I CA -0.915 60.383 61.300 -0.003 0.000 1.129 97 I CB 1.563 39.544 38.000 -0.031 0.000 1.288 97 I HN 0.458 nan 8.210 nan 0.000 0.444 98 L N 6.085 127.364 121.223 0.093 0.000 2.307 98 L HA 0.721 5.061 4.340 -0.001 0.000 0.284 98 L C 0.102 177.054 176.870 0.137 0.000 1.023 98 L CA -0.326 54.580 54.840 0.111 0.000 0.810 98 L CB 1.531 43.631 42.059 0.069 0.000 1.231 98 L HN 0.676 nan 8.230 nan 0.000 0.423 99 A N 3.420 126.330 122.820 0.150 0.000 2.356 99 A HA 0.669 4.989 4.320 -0.001 0.000 0.310 99 A C -0.689 176.894 177.584 -0.001 0.000 1.075 99 A CA -0.774 51.306 52.037 0.072 0.000 0.746 99 A CB 0.701 19.718 19.000 0.028 0.000 1.221 99 A HN 0.663 nan 8.150 nan 0.000 0.443 100 N N 1.881 120.569 118.700 -0.019 0.000 2.408 100 N HA 0.139 4.879 4.740 -0.001 0.000 0.257 100 N C 1.106 176.575 175.510 -0.069 0.000 1.064 100 N CA 0.537 53.562 53.050 -0.043 0.000 0.952 100 N CB 1.734 40.208 38.487 -0.022 0.000 1.093 100 N HN 0.756 nan 8.380 nan 0.000 0.490 101 S N 0.683 116.324 115.700 -0.099 0.000 2.458 101 S HA -0.038 4.432 4.470 -0.001 0.000 0.223 101 S C 0.319 174.871 174.600 -0.080 0.000 1.019 101 S CA 0.117 58.258 58.200 -0.098 0.000 0.937 101 S CB 0.142 63.269 63.200 -0.122 0.000 0.788 101 S HN 0.534 nan 8.310 nan 0.000 0.511 102 D N 1.734 122.086 120.400 -0.079 0.000 2.911 102 D HA -0.211 4.429 4.640 -0.001 0.000 0.227 102 D C -0.171 176.082 176.300 -0.079 0.000 1.164 102 D CA 1.075 55.036 54.000 -0.066 0.000 0.782 102 D CB -2.374 38.397 40.800 -0.048 0.000 1.094 102 D HN 0.747 nan 8.370 nan 0.000 0.425 103 N N -0.067 118.576 118.700 -0.096 0.000 2.708 103 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 103 N C -0.736 174.733 175.510 -0.068 0.000 1.097 103 N CA 1.263 54.259 53.050 -0.090 0.000 0.710 103 N CB -0.256 38.156 38.487 -0.125 0.000 1.032 103 N HN 0.385 nan 8.380 nan 0.000 0.551 104 D N -0.032 120.335 120.400 -0.055 0.000 2.349 104 D HA 0.274 4.914 4.640 -0.001 0.000 0.232 104 D C 0.986 177.267 176.300 -0.031 0.000 1.071 104 D CA -0.555 53.419 54.000 -0.045 0.000 0.832 104 D CB 1.494 42.267 40.800 -0.046 0.000 1.086 104 D HN -0.103 nan 8.370 nan 0.000 0.504 105 V N 4.067 123.967 119.914 -0.023 0.000 2.515 105 V HA -0.151 3.968 4.120 -0.001 0.000 0.250 105 V C 2.074 178.154 176.094 -0.024 0.000 1.058 105 V CA 1.271 63.562 62.300 -0.014 0.000 1.064 105 V CB -0.270 31.545 31.823 -0.013 0.000 0.675 105 V HN 0.549 nan 8.190 nan 0.000 0.461 106 E N 0.457 120.640 120.200 -0.028 0.000 2.106 106 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 106 E C 2.194 178.770 176.600 -0.040 0.000 0.984 106 E CA 0.942 57.323 56.400 -0.031 0.000 0.806 106 E CB -0.250 29.433 29.700 -0.028 0.000 0.750 106 E HN 0.592 nan 8.360 nan 0.000 0.458 107 K N 0.849 121.223 120.400 -0.043 0.000 2.097 107 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 107 K C 2.138 178.694 176.600 -0.073 0.000 1.049 107 K CA 1.121 57.374 56.287 -0.056 0.000 0.933 107 K CB -0.079 32.387 32.500 -0.056 0.000 0.717 107 K HN 0.184 nan 8.250 nan 0.000 0.442 108 E N 0.968 121.134 120.200 -0.055 0.000 2.077 108 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 108 E C 1.975 178.530 176.600 -0.075 0.000 0.989 108 E CA 1.127 57.496 56.400 -0.051 0.000 0.800 108 E CB 0.017 29.730 29.700 0.021 0.000 0.746 108 E HN 0.341 nan 8.360 nan 0.000 0.452 109 E N 0.956 121.121 120.200 -0.057 0.000 2.058 109 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 109 E C 2.025 178.579 176.600 -0.077 0.000 0.997 109 E CA 1.072 57.438 56.400 -0.058 0.000 0.801 109 E CB -0.026 29.649 29.700 -0.041 0.000 0.746 109 E HN 0.161 nan 8.360 nan 0.000 0.450 110 K N 0.416 120.768 120.400 -0.080 0.000 2.057 110 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 110 K C 2.187 178.704 176.600 -0.139 0.000 1.049 110 K CA 1.116 57.352 56.287 -0.085 0.000 0.931 110 K CB -0.108 32.350 32.500 -0.069 0.000 0.714 110 K HN -0.023 nan 8.250 nan 0.000 0.440 111 V N 1.884 121.673 119.914 -0.209 0.000 2.343 111 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 111 V C 2.169 177.930 176.094 -0.555 0.000 1.051 111 V CA 1.571 63.626 62.300 -0.409 0.000 1.036 111 V CB -0.404 31.138 31.823 -0.468 0.000 0.654 111 V HN 0.289 nan 8.190 nan 0.000 0.451 112 L N -0.486 120.540 121.223 -0.328 0.000 2.093 112 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 112 L C 2.559 179.395 176.870 -0.057 0.000 1.085 112 L CA 1.537 56.273 54.840 -0.173 0.000 0.755 112 L CB -0.607 41.414 42.059 -0.064 0.000 0.904 112 L HN 0.396 nan 8.230 nan 0.000 0.435 113 E N -0.367 119.794 120.200 -0.065 0.000 2.051 113 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 113 E C 2.094 178.698 176.600 0.005 0.000 0.991 113 E CA 1.850 58.238 56.400 -0.021 0.000 0.799 113 E CB -0.144 29.539 29.700 -0.028 0.000 0.748 113 E HN 0.430 nan 8.360 nan 0.000 0.449 114 T N 1.062 115.600 114.554 -0.026 0.000 2.684 114 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 114 T C 1.509 176.315 174.700 0.176 0.000 1.036 114 T CA 1.023 63.144 62.100 0.035 0.000 1.148 114 T CB -0.304 68.559 68.868 -0.008 0.000 0.863 114 T HN 0.068 nan 8.240 nan 0.000 0.436 115 F N 0.911 120.863 119.950 0.004 0.000 2.126 115 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 115 F C 2.203 178.003 175.800 -0.002 0.000 1.096 115 F CA 0.035 58.037 58.000 0.003 0.000 1.255 115 F CB -1.430 37.575 39.000 0.007 0.000 0.997 115 F HN 0.081 nan 8.300 nan 0.000 0.479 116 L N -0.202 121.137 121.223 0.193 0.000 1.989 116 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 116 L C 2.527 179.439 176.870 0.069 0.000 1.071 116 L CA 1.791 56.690 54.840 0.098 0.000 0.749 116 L CB -0.968 41.129 42.059 0.063 0.000 0.890 116 L HN -0.032 nan 8.230 nan 0.000 0.431 117 S N -0.625 115.116 115.700 0.068 0.000 2.387 117 S HA -0.161 4.309 4.470 -0.001 0.000 0.230 117 S C 1.676 176.305 174.600 0.049 0.000 1.035 117 S CA 1.232 59.462 58.200 0.050 0.000 1.014 117 S CB -0.258 62.969 63.200 0.045 0.000 0.836 117 S HN 0.348 nan 8.310 nan 0.000 0.466 118 K N 0.969 121.411 120.400 0.070 0.000 2.444 118 K HA 0.159 4.479 4.320 -0.001 0.000 0.193 118 K C 0.068 176.677 176.600 0.015 0.000 1.024 118 K CA 0.099 56.414 56.287 0.046 0.000 1.077 118 K CB -0.205 32.333 32.500 0.064 0.000 0.833 118 K HN 0.467 nan 8.250 nan 0.000 0.517 119 Q N 0.462 120.273 119.800 0.019 0.000 2.463 119 Q HA -0.141 4.198 4.340 -0.001 0.000 0.299 119 Q C 0.054 176.030 176.000 -0.039 0.000 1.353 119 Q CA 0.375 56.176 55.803 -0.005 0.000 0.828 119 Q CB -2.129 26.604 28.738 -0.010 0.000 1.157 119 Q HN 0.282 nan 8.270 nan 0.000 0.436 120 V N -2.753 117.128 119.914 -0.056 0.000 2.999 120 V HA 0.042 4.162 4.120 -0.001 0.000 0.307 120 V C 1.030 177.058 176.094 -0.110 0.000 1.084 120 V CA 0.461 62.679 62.300 -0.135 0.000 1.155 120 V CB 1.193 32.851 31.823 -0.276 0.000 0.975 120 V HN 0.257 nan 8.190 nan 0.000 0.490 121 D N 2.498 122.812 120.400 -0.144 0.000 2.366 121 D HA 0.296 4.936 4.640 -0.001 0.000 0.205 121 D C 0.725 176.950 176.300 -0.125 0.000 1.022 121 D CA 1.374 55.293 54.000 -0.135 0.000 0.868 121 D CB 1.194 41.883 40.800 -0.185 0.000 0.953 121 D HN 0.947 nan 8.370 nan 0.000 0.514 122 G N 0.319 109.037 108.800 -0.136 0.000 2.673 122 G HA2 0.570 4.529 3.960 -0.001 0.000 0.292 122 G HA3 0.570 4.529 3.960 -0.001 0.000 0.292 122 G C -1.677 173.166 174.900 -0.095 0.000 1.450 122 G CA -0.626 44.417 45.100 -0.095 0.000 0.837 122 G HN -0.018 nan 8.290 nan 0.000 0.505 123 I N 0.531 121.088 120.570 -0.022 0.000 2.533 123 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 123 I C -0.550 175.617 176.117 0.083 0.000 1.056 123 I CA -1.120 60.200 61.300 0.034 0.000 1.057 123 I CB 2.519 40.607 38.000 0.148 0.000 1.240 123 I HN 0.188 nan 8.210 nan 0.000 0.423 124 V N 6.280 126.248 119.914 0.091 0.000 2.347 124 V HA 0.255 4.374 4.120 -0.001 0.000 0.280 124 V C -0.885 175.306 176.094 0.162 0.000 1.021 124 V CA -0.642 61.726 62.300 0.114 0.000 0.847 124 V CB 1.211 33.075 31.823 0.069 0.000 0.990 124 V HN 0.500 nan 8.190 nan 0.000 0.444 125 Y N 6.189 126.532 120.300 0.072 0.000 2.331 125 Y HA 0.732 5.282 4.550 -0.000 0.000 0.338 125 Y C -0.201 175.731 175.900 0.053 0.000 0.976 125 Y CA -0.651 57.485 58.100 0.060 0.000 1.137 125 Y CB 1.474 39.967 38.460 0.055 0.000 1.172 125 Y HN 0.600 nan 8.280 nan 0.000 0.478 126 M N 5.201 124.427 119.600 -0.623 0.000 2.465 126 M HA 0.735 5.215 4.480 -0.001 0.000 0.316 126 M C -0.357 175.414 176.300 -0.882 0.000 1.121 126 M CA -0.621 54.395 55.300 -0.475 0.000 0.934 126 M CB 2.493 34.888 32.600 -0.342 0.000 1.692 126 M HN 0.881 nan 8.290 nan 0.000 0.444 127 G N -0.111 108.439 108.800 -0.416 0.000 2.340 127 G HA2 0.223 4.182 3.960 -0.001 0.000 0.298 127 G HA3 0.223 4.182 3.960 -0.001 0.000 0.298 127 G C 0.074 175.067 174.900 0.156 0.000 1.498 127 G CA -0.190 44.766 45.100 -0.241 0.000 0.847 127 G HN 0.733 nan 8.290 nan 0.000 0.594 128 S N -0.881 114.933 115.700 0.189 0.000 2.400 128 S HA 0.198 4.668 4.470 -0.001 0.000 0.232 128 S C 1.236 175.963 174.600 0.211 0.000 1.025 128 S CA 1.845 60.208 58.200 0.271 0.000 0.993 128 S CB -0.438 62.944 63.200 0.303 0.000 0.808 128 S HN 2.212 nan 8.310 nan 0.000 0.478 129 S N -0.448 115.369 115.700 0.196 0.000 2.636 129 S HA 0.640 5.110 4.470 -0.001 0.000 0.268 129 S C -1.593 173.113 174.600 0.177 0.000 1.159 129 S CA -1.103 57.195 58.200 0.163 0.000 0.815 129 S CB 1.243 64.505 63.200 0.103 0.000 1.130 129 S HN 0.336 nan 8.310 nan 0.000 0.471 130 L N 2.363 123.625 121.223 0.065 0.000 2.294 130 L HA 0.502 4.841 4.340 -0.001 0.000 0.283 130 L C -0.303 176.534 176.870 -0.055 0.000 1.015 130 L CA -0.160 54.634 54.840 -0.076 0.000 0.831 130 L CB 0.858 42.802 42.059 -0.192 0.000 1.217 130 L HN 0.859 nan 8.230 nan 0.000 0.420 131 D N 2.346 122.720 120.400 -0.043 0.000 2.423 131 D HA -0.099 4.540 4.640 -0.001 0.000 0.238 131 D C 0.765 177.033 176.300 -0.052 0.000 1.142 131 D CA 0.094 54.075 54.000 -0.032 0.000 0.884 131 D CB 1.484 42.272 40.800 -0.019 0.000 1.199 131 D HN 0.739 nan 8.370 nan 0.000 0.438 132 E N 3.083 123.262 120.200 -0.036 0.000 2.153 132 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 132 E C 1.694 178.270 176.600 -0.040 0.000 0.988 132 E CA 1.481 57.858 56.400 -0.037 0.000 0.811 132 E CB 0.043 29.728 29.700 -0.024 0.000 0.746 132 E HN 0.434 nan 8.360 nan 0.000 0.466 133 K N -0.424 119.954 120.400 -0.036 0.000 2.097 133 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 133 K C 1.704 178.276 176.600 -0.046 0.000 1.050 133 K CA 1.208 57.475 56.287 -0.035 0.000 0.938 133 K CB 0.009 32.492 32.500 -0.028 0.000 0.718 133 K HN 0.175 nan 8.250 nan 0.000 0.442 134 I N 0.564 121.095 120.570 -0.064 0.000 2.400 134 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 134 I C 2.368 178.417 176.117 -0.112 0.000 1.109 134 I CA 0.998 62.244 61.300 -0.090 0.000 1.425 134 I CB -1.035 36.892 38.000 -0.121 0.000 1.094 134 I HN 0.236 nan 8.210 nan 0.000 0.425 135 R N 1.047 121.477 120.500 -0.117 0.000 2.083 135 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 135 R C 2.208 178.470 176.300 -0.063 0.000 1.137 135 R CA 2.326 58.366 56.100 -0.100 0.000 0.951 135 R CB -0.248 30.003 30.300 -0.082 0.000 0.851 135 R HN 0.256 nan 8.270 nan 0.000 0.434 136 T N 0.072 114.597 114.554 -0.049 0.000 2.746 136 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 136 T C 1.840 176.523 174.700 -0.029 0.000 1.039 136 T CA 1.690 63.769 62.100 -0.034 0.000 1.142 136 T CB -0.341 68.510 68.868 -0.028 0.000 0.866 136 T HN 0.356 nan 8.240 nan 0.000 0.444 137 S N 0.862 116.542 115.700 -0.033 0.000 2.348 137 S HA -0.058 4.411 4.470 -0.001 0.000 0.221 137 S C 2.080 176.671 174.600 -0.016 0.000 1.033 137 S CA 1.049 59.235 58.200 -0.024 0.000 1.010 137 S CB -0.594 62.590 63.200 -0.027 0.000 0.891 137 S HN 0.446 nan 8.310 nan 0.000 0.442 138 L N 0.790 121.998 121.223 -0.026 0.000 2.043 138 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 138 L C 2.710 179.573 176.870 -0.011 0.000 1.075 138 L CA 1.337 56.169 54.840 -0.014 0.000 0.752 138 L CB -0.528 41.510 42.059 -0.035 0.000 0.891 138 L HN 0.219 nan 8.230 nan 0.000 0.432 139 K N -0.126 120.263 120.400 -0.019 0.000 2.057 139 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 139 K C 1.815 178.410 176.600 -0.009 0.000 1.050 139 K CA 1.121 57.400 56.287 -0.014 0.000 0.935 139 K CB -0.792 31.698 32.500 -0.018 0.000 0.715 139 K HN 0.283 nan 8.250 nan 0.000 0.439 140 N N 0.588 119.283 118.700 -0.009 0.000 2.331 140 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 140 N C 1.572 177.081 175.510 -0.001 0.000 1.019 140 N CA 1.260 54.306 53.050 -0.006 0.000 0.881 140 N CB -0.215 38.267 38.487 -0.007 0.000 0.972 140 N HN 0.285 nan 8.380 nan 0.000 0.435 141 S N 0.503 116.205 115.700 0.004 0.000 2.453 141 S HA 0.018 4.488 4.470 -0.001 0.000 0.231 141 S C 0.873 175.477 174.600 0.007 0.000 1.005 141 S CA 0.112 58.319 58.200 0.012 0.000 0.949 141 S CB -0.003 63.213 63.200 0.026 0.000 0.774 141 S HN 0.230 nan 8.310 nan 0.000 0.510 142 R N 0.316 120.817 120.500 0.002 0.000 4.000 142 R HA -0.114 4.225 4.340 -0.001 0.000 0.362 142 R C -0.721 175.578 176.300 -0.002 0.000 1.183 142 R CA 1.166 57.265 56.100 -0.001 0.000 1.011 142 R CB -2.995 27.303 30.300 -0.004 0.000 1.501 142 R HN 0.505 nan 8.270 nan 0.000 0.553 143 T N 2.626 117.183 114.554 0.005 0.000 2.851 143 T HA 0.271 4.620 4.350 -0.001 0.000 0.298 143 T C -2.084 172.617 174.700 0.002 0.000 0.977 143 T CA -0.949 61.153 62.100 0.003 0.000 1.126 143 T CB 1.162 70.042 68.868 0.020 0.000 0.916 143 T HN -0.055 nan 8.240 nan 0.000 0.529 144 P HA 0.192 nan 4.420 nan 0.000 0.262 144 P C -0.881 176.423 177.300 0.007 0.000 1.182 144 P CA -0.085 63.011 63.100 -0.008 0.000 0.761 144 P CB 0.421 32.106 31.700 -0.024 0.000 0.795 145 V N 4.699 124.625 119.914 0.020 0.000 2.841 145 V HA 0.554 4.674 4.120 -0.001 0.000 0.310 145 V C -1.159 174.966 176.094 0.052 0.000 1.090 145 V CA -0.747 61.579 62.300 0.045 0.000 0.930 145 V CB 2.601 34.453 31.823 0.050 0.000 1.014 145 V HN 0.163 nan 8.190 nan 0.000 0.425 146 V N 6.890 126.850 119.914 0.077 0.000 2.656 146 V HA 0.542 4.661 4.120 -0.001 0.000 0.307 146 V C -0.303 175.875 176.094 0.140 0.000 1.051 146 V CA -0.656 61.696 62.300 0.088 0.000 0.893 146 V CB 1.769 33.635 31.823 0.071 0.000 0.999 146 V HN 0.799 nan 8.190 nan 0.000 0.426 147 L N 4.474 125.787 121.223 0.149 0.000 2.334 147 L HA 0.726 5.066 4.340 -0.001 0.000 0.277 147 L C -0.673 176.316 176.870 0.197 0.000 1.075 147 L CA -0.741 54.233 54.840 0.224 0.000 0.804 147 L CB 1.587 43.770 42.059 0.207 0.000 1.174 147 L HN 0.340 nan 8.230 nan 0.000 0.438 148 V N 1.265 121.314 119.914 0.224 0.000 2.531 148 V HA 0.597 4.716 4.120 -0.001 0.000 0.301 148 V C 0.722 176.997 176.094 0.302 0.000 1.034 148 V CA 0.114 62.541 62.300 0.210 0.000 0.865 148 V CB 1.221 33.140 31.823 0.160 0.000 0.995 148 V HN 1.036 nan 8.190 nan 0.000 0.424 149 G N 3.440 112.436 108.800 0.327 0.000 2.179 149 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 149 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 149 G C 0.294 175.431 174.900 0.395 0.000 0.977 149 G CA 0.537 45.905 45.100 0.447 0.000 0.641 149 G HN 1.002 nan 8.290 nan 0.000 0.533 150 T N -0.283 114.468 114.554 0.329 0.000 2.883 150 T HA 0.685 5.034 4.350 -0.001 0.000 0.301 150 T C -0.898 173.936 174.700 0.223 0.000 1.158 150 T CA -0.527 61.728 62.100 0.259 0.000 1.007 150 T CB 1.344 70.367 68.868 0.257 0.000 1.186 150 T HN 0.535 nan 8.240 nan 0.000 0.499 151 I N 2.594 123.266 120.570 0.171 0.000 2.465 151 I HA 0.356 4.526 4.170 -0.001 0.000 0.291 151 I C -0.491 175.676 176.117 0.083 0.000 1.014 151 I CA -1.000 60.382 61.300 0.136 0.000 1.093 151 I CB 1.932 40.022 38.000 0.151 0.000 1.267 151 I HN 0.591 nan 8.210 nan 0.000 0.431 152 D N 4.059 124.495 120.400 0.060 0.000 2.424 152 D HA 0.116 4.756 4.640 -0.001 0.000 0.244 152 D C 1.234 177.548 176.300 0.025 0.000 1.134 152 D CA 0.400 54.416 54.000 0.028 0.000 0.881 152 D CB 1.766 42.576 40.800 0.017 0.000 1.191 152 D HN 0.680 nan 8.370 nan 0.000 0.445 153 G N 2.895 111.703 108.800 0.012 0.000 2.418 153 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 153 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 153 G C 1.009 175.912 174.900 0.004 0.000 1.158 153 G CA 0.392 45.496 45.100 0.008 0.000 0.771 153 G HN 0.586 nan 8.290 nan 0.000 0.545 154 D N 0.389 120.789 120.400 0.000 0.000 2.347 154 D HA 0.028 4.668 4.640 -0.001 0.000 0.215 154 D C 0.902 177.204 176.300 0.003 0.000 0.976 154 D CA 0.340 54.339 54.000 -0.001 0.000 0.884 154 D CB 0.010 40.807 40.800 -0.005 0.000 0.915 154 D HN 0.287 nan 8.370 nan 0.000 0.526 155 K N 0.240 120.645 120.400 0.009 0.000 3.117 155 K HA -0.210 4.109 4.320 -0.001 0.000 0.269 155 K C 0.885 177.492 176.600 0.012 0.000 1.098 155 K CA 0.916 57.212 56.287 0.015 0.000 0.785 155 K CB -1.029 31.479 32.500 0.014 0.000 1.242 155 K HN 0.484 nan 8.250 nan 0.000 0.491 156 E N -0.397 119.808 120.200 0.008 0.000 2.485 156 E HA 0.094 4.444 4.350 -0.001 0.000 0.213 156 E C 0.325 176.930 176.600 0.008 0.000 0.923 156 E CA -0.246 56.157 56.400 0.006 0.000 1.054 156 E CB 0.351 30.052 29.700 0.001 0.000 1.077 156 E HN 0.336 nan 8.360 nan 0.000 0.509 157 I N 3.841 124.415 120.570 0.008 0.000 2.416 157 I HA 0.196 4.365 4.170 -0.001 0.000 0.288 157 I C -2.219 173.914 176.117 0.026 0.000 1.051 157 I CA -2.335 58.971 61.300 0.010 0.000 1.375 157 I CB 0.563 38.562 38.000 -0.001 0.000 1.407 157 I HN -0.172 nan 8.210 nan 0.000 0.516 158 P HA 0.008 nan 4.420 nan 0.000 0.265 158 P C -0.737 176.598 177.300 0.058 0.000 1.187 158 P CA 0.113 63.236 63.100 0.039 0.000 0.766 158 P CB 0.571 32.292 31.700 0.035 0.000 0.820 159 S N 0.933 116.671 115.700 0.064 0.000 2.579 159 S HA 0.693 5.163 4.470 -0.001 0.000 0.272 159 S C -1.234 173.414 174.600 0.080 0.000 1.141 159 S CA -0.772 57.481 58.200 0.089 0.000 0.843 159 S CB 1.194 64.458 63.200 0.106 0.000 1.122 159 S HN 0.079 nan 8.310 nan 0.000 0.468 160 V N 2.562 122.532 119.914 0.094 0.000 2.482 160 V HA 0.631 4.751 4.120 -0.001 0.000 0.295 160 V C -0.663 175.484 176.094 0.088 0.000 1.026 160 V CA -0.543 61.801 62.300 0.073 0.000 0.856 160 V CB 1.112 32.970 31.823 0.059 0.000 1.001 160 V HN 0.966 nan 8.190 nan 0.000 0.424 161 N N 2.701 121.427 118.700 0.044 0.000 2.774 161 N HA 0.625 5.364 4.740 -0.001 0.000 0.264 161 N C -0.696 174.727 175.510 -0.145 0.000 1.415 161 N CA -0.642 52.400 53.050 -0.014 0.000 0.815 161 N CB 3.020 41.511 38.487 0.007 0.000 1.514 161 N HN 0.685 nan 8.380 nan 0.000 0.523 162 I N -1.845 118.514 120.570 -0.351 0.000 3.244 162 I HA 0.381 4.550 4.170 -0.001 0.000 0.314 162 I C 0.226 176.029 176.117 -0.522 0.000 1.043 162 I CA -0.348 60.742 61.300 -0.350 0.000 1.099 162 I CB 0.499 38.327 38.000 -0.286 0.000 1.449 162 I HN 0.239 nan 8.210 nan 0.000 0.625 163 D N 1.129 121.376 120.400 -0.254 0.000 2.422 163 D HA 0.145 4.785 4.640 -0.001 0.000 0.227 163 D C 0.377 176.571 176.300 -0.177 0.000 1.190 163 D CA 0.031 53.946 54.000 -0.141 0.000 0.905 163 D CB 0.141 40.977 40.800 0.059 0.000 1.034 163 D HN 0.516 nan 8.370 nan 0.000 0.507 164 Y N 1.902 122.218 120.300 0.027 0.000 2.293 164 Y HA -0.137 4.413 4.550 -0.001 0.000 0.291 164 Y C 2.399 178.333 175.900 0.057 0.000 1.137 164 Y CA 0.991 59.092 58.100 0.001 0.000 1.202 164 Y CB -0.592 37.876 38.460 0.013 0.000 0.990 164 Y HN 0.655 nan 8.280 nan 0.000 0.537 165 H N -0.080 119.082 119.070 0.154 0.000 2.290 165 H HA -0.197 4.359 4.556 -0.001 0.000 0.298 165 H C 2.192 177.606 175.328 0.144 0.000 1.087 165 H CA 1.917 58.036 56.048 0.119 0.000 1.291 165 H CB -0.301 29.506 29.762 0.074 0.000 1.369 165 H HN 0.357 nan 8.280 nan 0.000 0.492 166 L N 1.314 122.554 121.223 0.028 0.000 2.017 166 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 166 L C 2.827 179.784 176.870 0.146 0.000 1.073 166 L CA 2.133 57.009 54.840 0.060 0.000 0.745 166 L CB -1.237 40.945 42.059 0.204 0.000 0.894 166 L HN 0.360 nan 8.230 nan 0.000 0.432 167 A N -0.404 122.426 122.820 0.016 0.000 1.892 167 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 167 A C 2.453 180.079 177.584 0.072 0.000 1.188 167 A CA 2.232 54.221 52.037 -0.081 0.000 0.631 167 A CB -1.298 17.448 19.000 -0.425 0.000 0.822 167 A HN 0.610 nan 8.150 nan 0.000 0.447 168 A N -1.685 121.215 122.820 0.132 0.000 1.933 168 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 168 A C 2.148 179.872 177.584 0.232 0.000 1.175 168 A CA 1.673 53.864 52.037 0.257 0.000 0.628 168 A CB -0.764 18.428 19.000 0.321 0.000 0.814 168 A HN 0.810 nan 8.150 nan 0.000 0.444 169 Y N 0.460 120.775 120.300 0.024 0.000 2.163 169 Y HA -0.211 4.339 4.550 -0.001 0.000 0.288 169 Y C 2.463 178.378 175.900 0.025 0.000 1.136 169 Y CA 2.251 60.347 58.100 -0.008 0.000 1.147 169 Y CB -0.464 37.912 38.460 -0.140 0.000 0.987 169 Y HN 0.412 nan 8.280 nan 0.000 0.509 170 Q N -0.297 119.513 119.800 0.017 0.000 2.084 170 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 170 Q C 2.435 178.385 176.000 -0.084 0.000 0.978 170 Q CA 1.996 57.764 55.803 -0.058 0.000 0.844 170 Q CB -0.230 28.584 28.738 0.126 0.000 0.898 170 Q HN 0.425 nan 8.270 nan 0.000 0.426 171 S N 0.205 115.894 115.700 -0.018 0.000 2.356 171 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 171 S C 2.085 176.648 174.600 -0.061 0.000 1.032 171 S CA 1.688 59.867 58.200 -0.035 0.000 1.005 171 S CB -0.420 62.762 63.200 -0.029 0.000 0.867 171 S HN 0.427 nan 8.310 nan 0.000 0.449 172 T N 1.798 116.334 114.554 -0.031 0.000 2.737 172 T HA -0.080 4.269 4.350 -0.001 0.000 0.265 172 T C 1.829 176.464 174.700 -0.108 0.000 1.038 172 T CA 1.244 63.341 62.100 -0.005 0.000 1.144 172 T CB -0.191 68.754 68.868 0.129 0.000 0.866 172 T HN 0.364 nan 8.240 nan 0.000 0.434 173 K N 1.185 121.439 120.400 -0.243 0.000 2.057 173 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 173 K C 2.375 178.880 176.600 -0.158 0.000 1.049 173 K CA 1.345 57.470 56.287 -0.271 0.000 0.931 173 K CB -0.107 32.093 32.500 -0.500 0.000 0.714 173 K HN 0.199 nan 8.250 nan 0.000 0.440 174 K N 0.695 121.017 120.400 -0.131 0.000 2.063 174 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 174 K C 2.016 178.572 176.600 -0.073 0.000 1.048 174 K CA 1.387 57.624 56.287 -0.082 0.000 0.928 174 K CB -0.044 32.420 32.500 -0.061 0.000 0.713 174 K HN 0.159 nan 8.250 nan 0.000 0.442 175 L N 0.469 121.644 121.223 -0.079 0.000 2.109 175 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 175 L C 2.334 179.160 176.870 -0.072 0.000 1.086 175 L CA 0.705 55.497 54.840 -0.079 0.000 0.760 175 L CB -0.278 41.730 42.059 -0.086 0.000 0.910 175 L HN 0.197 nan 8.230 nan 0.000 0.437 176 I N 0.145 120.672 120.570 -0.072 0.000 2.163 176 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 176 I C 1.999 178.083 176.117 -0.056 0.000 1.085 176 I CA 1.357 62.619 61.300 -0.063 0.000 1.347 176 I CB -0.363 37.593 38.000 -0.072 0.000 1.044 176 I HN 0.276 nan 8.210 nan 0.000 0.408 177 D N 0.255 120.620 120.400 -0.060 0.000 2.219 177 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 177 D C 2.263 178.540 176.300 -0.040 0.000 0.970 177 D CA 1.555 55.527 54.000 -0.046 0.000 0.851 177 D CB -0.144 40.629 40.800 -0.045 0.000 0.943 177 D HN 0.368 nan 8.370 nan 0.000 0.488 178 S N -0.999 114.673 115.700 -0.046 0.000 2.561 178 S HA 0.208 4.678 4.470 -0.001 0.000 0.225 178 S C 1.657 176.232 174.600 -0.042 0.000 0.977 178 S CA 0.719 58.893 58.200 -0.043 0.000 0.926 178 S CB 0.326 63.496 63.200 -0.051 0.000 0.769 178 S HN 0.289 nan 8.310 nan 0.000 0.533 179 G N 1.045 109.819 108.800 -0.043 0.000 2.148 179 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.203 179 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.203 179 G C -0.328 174.546 174.900 -0.044 0.000 0.993 179 G CA -0.361 44.717 45.100 -0.037 0.000 0.661 179 G HN 0.480 nan 8.290 nan 0.000 0.518 180 N N 0.580 119.246 118.700 -0.057 0.000 2.497 180 N HA 0.306 5.046 4.740 -0.001 0.000 0.268 180 N C 1.019 176.502 175.510 -0.046 0.000 1.171 180 N CA 0.114 53.125 53.050 -0.066 0.000 0.948 180 N CB 1.248 39.680 38.487 -0.093 0.000 1.069 180 N HN 0.138 nan 8.380 nan 0.000 0.460 181 K N 1.684 122.061 120.400 -0.038 0.000 2.262 181 K HA 0.136 4.455 4.320 -0.001 0.000 0.200 181 K C -0.013 176.579 176.600 -0.013 0.000 1.058 181 K CA 0.805 57.078 56.287 -0.023 0.000 0.974 181 K CB 0.445 32.935 32.500 -0.017 0.000 0.910 181 K HN 0.388 nan 8.250 nan 0.000 0.484 182 K N 1.609 122.001 120.400 -0.013 0.000 2.389 182 K HA 0.430 4.750 4.320 -0.001 0.000 0.261 182 K C -0.654 175.953 176.600 0.011 0.000 1.014 182 K CA -0.130 56.164 56.287 0.012 0.000 0.920 182 K CB 1.237 33.750 32.500 0.021 0.000 1.149 182 K HN -0.044 nan 8.250 nan 0.000 0.444 183 I N 2.494 123.104 120.570 0.067 0.000 2.389 183 I HA 0.376 4.546 4.170 -0.001 0.000 0.288 183 I C 0.015 176.260 176.117 0.214 0.000 0.999 183 I CA -0.920 60.433 61.300 0.089 0.000 1.129 183 I CB 1.845 39.918 38.000 0.122 0.000 1.288 183 I HN 0.523 nan 8.210 nan 0.000 0.444 184 A N 6.040 128.942 122.820 0.137 0.000 2.302 184 A HA 0.552 4.872 4.320 -0.001 0.000 0.285 184 A C -1.404 176.217 177.584 0.062 0.000 1.105 184 A CA -0.208 51.954 52.037 0.209 0.000 0.816 184 A CB 0.586 19.743 19.000 0.263 0.000 1.067 184 A HN 0.706 nan 8.150 nan 0.000 0.489 185 Y N 1.063 121.327 120.300 -0.061 0.000 2.331 185 Y HA 0.557 5.106 4.550 -0.000 0.000 0.334 185 Y C -0.530 175.371 175.900 0.003 0.000 0.960 185 Y CA -0.498 57.481 58.100 -0.201 0.000 1.130 185 Y CB 1.446 39.534 38.460 -0.621 0.000 1.164 185 Y HN 0.529 nan 8.280 nan 0.000 0.458 186 I N 7.755 128.457 120.570 0.220 0.000 2.339 186 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 186 I C -0.351 175.886 176.117 0.201 0.000 0.994 186 I CA -0.381 61.031 61.300 0.186 0.000 1.191 186 I CB 0.941 38.963 38.000 0.038 0.000 1.343 186 I HN 0.621 nan 8.210 nan 0.000 0.458 187 M N 3.865 123.543 119.600 0.131 0.000 2.779 187 M HA 0.767 5.246 4.480 -0.001 0.000 0.277 187 M C 0.059 176.303 176.300 -0.094 0.000 1.284 187 M CA -0.784 54.538 55.300 0.037 0.000 0.801 187 M CB 1.367 33.956 32.600 -0.018 0.000 1.712 187 M HN 0.397 nan 8.290 nan 0.000 0.453 188 G N 0.480 109.152 108.800 -0.213 0.000 2.679 188 G HA2 0.366 4.326 3.960 -0.001 0.000 0.202 188 G HA3 0.366 4.326 3.960 -0.001 0.000 0.202 188 G C -0.687 174.192 174.900 -0.035 0.000 1.566 188 G CA -0.688 44.159 45.100 -0.423 0.000 1.074 188 G HN 0.759 nan 8.290 nan 0.000 0.564 189 S N 0.095 115.879 115.700 0.140 0.000 2.531 189 S HA 0.048 4.518 4.470 -0.001 0.000 0.279 189 S C 1.313 175.937 174.600 0.040 0.000 1.305 189 S CA -0.595 57.674 58.200 0.116 0.000 1.058 189 S CB 1.403 64.694 63.200 0.152 0.000 0.899 189 S HN 0.496 nan 8.310 nan 0.000 0.493 190 L N 4.788 126.021 121.223 0.017 0.000 2.191 190 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 190 L C 2.277 179.142 176.870 -0.008 0.000 1.103 190 L CA 1.643 56.476 54.840 -0.013 0.000 0.769 190 L CB -0.561 41.494 42.059 -0.007 0.000 0.908 190 L HN 0.749 nan 8.230 nan 0.000 0.438 191 K N -1.145 119.262 120.400 0.013 0.000 2.442 191 K HA -0.059 4.261 4.320 -0.001 0.000 0.198 191 K C -0.204 176.403 176.600 0.013 0.000 1.042 191 K CA 0.304 56.599 56.287 0.013 0.000 0.958 191 K CB -0.662 31.850 32.500 0.021 0.000 0.766 191 K HN 0.274 nan 8.250 nan 0.000 0.474 192 D N 1.565 121.975 120.400 0.016 0.000 2.372 192 D HA 0.001 4.641 4.640 -0.001 0.000 0.243 192 D C 1.376 177.663 176.300 -0.021 0.000 1.121 192 D CA -0.248 53.757 54.000 0.009 0.000 0.898 192 D CB 1.719 42.529 40.800 0.017 0.000 1.202 192 D HN -0.239 nan 8.370 nan 0.000 0.428 193 V N 1.993 121.899 119.914 -0.013 0.000 2.358 193 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 193 V C 2.309 178.380 176.094 -0.037 0.000 1.047 193 V CA 1.550 63.845 62.300 -0.008 0.000 1.035 193 V CB -0.572 31.267 31.823 0.026 0.000 0.658 193 V HN 0.611 nan 8.190 nan 0.000 0.452 194 E N 0.712 120.838 120.200 -0.122 0.000 2.130 194 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 194 E C 1.525 177.960 176.600 -0.276 0.000 0.998 194 E CA 1.677 57.855 56.400 -0.369 0.000 0.806 194 E CB -0.597 28.608 29.700 -0.825 0.000 0.738 194 E HN 0.597 nan 8.360 nan 0.000 0.459 195 N N 0.317 118.904 118.700 -0.188 0.000 2.395 195 N HA 0.004 4.744 4.740 -0.001 0.000 0.175 195 N C 1.662 177.091 175.510 -0.134 0.000 1.029 195 N CA 1.148 54.093 53.050 -0.174 0.000 0.897 195 N CB -0.114 38.291 38.487 -0.136 0.000 0.991 195 N HN 0.178 nan 8.380 nan 0.000 0.441 196 T N 1.473 115.979 114.554 -0.080 0.000 2.821 196 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 196 T C 1.617 176.298 174.700 -0.031 0.000 1.046 196 T CA 0.885 62.953 62.100 -0.054 0.000 1.139 196 T CB 0.067 68.914 68.868 -0.034 0.000 0.871 196 T HN 0.221 nan 8.240 nan 0.000 0.454 197 E N 1.224 121.424 120.200 -0.001 0.000 2.077 197 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 197 E C 2.501 179.172 176.600 0.117 0.000 0.989 197 E CA 0.929 57.378 56.400 0.082 0.000 0.800 197 E CB -0.158 29.638 29.700 0.161 0.000 0.746 197 E HN 0.441 nan 8.360 nan 0.000 0.452 198 R N 0.008 120.510 120.500 0.002 0.000 2.096 198 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 198 R C 2.341 178.564 176.300 -0.128 0.000 1.127 198 R CA 1.367 57.417 56.100 -0.083 0.000 0.968 198 R CB -0.268 29.842 30.300 -0.317 0.000 0.861 198 R HN 0.090 nan 8.270 nan 0.000 0.440 199 M N 0.387 119.902 119.600 -0.142 0.000 2.159 199 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 199 M C 1.864 178.212 176.300 0.080 0.000 1.063 199 M CA 1.515 56.789 55.300 -0.043 0.000 1.110 199 M CB 0.077 32.629 32.600 -0.079 0.000 1.374 199 M HN -0.090 nan 8.290 nan 0.000 0.411 200 V N -0.301 119.674 119.914 0.102 0.000 2.358 200 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 200 V C 2.440 178.712 176.094 0.297 0.000 1.047 200 V CA 1.902 64.301 62.300 0.165 0.000 1.035 200 V CB -1.795 30.099 31.823 0.118 0.000 0.658 200 V HN 0.659 nan 8.190 nan 0.000 0.452 201 G N -1.447 107.548 108.800 0.325 0.000 2.408 201 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 201 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 201 G C 1.528 176.579 174.900 0.252 0.000 1.150 201 G CA 0.986 46.130 45.100 0.074 0.000 0.776 201 G HN 0.535 nan 8.290 nan 0.000 0.542 202 Y N 1.230 121.617 120.300 0.144 0.000 2.114 202 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 202 Y C 2.983 178.978 175.900 0.158 0.000 1.143 202 Y CA 2.249 60.463 58.100 0.190 0.000 1.135 202 Y CB -0.399 38.193 38.460 0.219 0.000 0.980 202 Y HN 0.272 nan 8.280 nan 0.000 0.499 203 Q N -0.054 119.753 119.800 0.012 0.000 2.170 203 Q HA -0.226 4.113 4.340 -0.001 0.000 0.203 203 Q C 2.248 178.228 176.000 -0.034 0.000 0.976 203 Q CA 1.618 57.346 55.803 -0.124 0.000 0.858 203 Q CB -0.213 28.405 28.738 -0.200 0.000 0.907 203 Q HN 0.676 nan 8.270 nan 0.000 0.433 204 E N 0.714 120.953 120.200 0.066 0.000 2.031 204 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 204 E C 1.940 178.640 176.600 0.168 0.000 0.994 204 E CA 1.139 57.607 56.400 0.114 0.000 0.800 204 E CB -0.100 29.684 29.700 0.140 0.000 0.752 204 E HN 0.324 nan 8.360 nan 0.000 0.447 205 A N 1.149 124.114 122.820 0.242 0.000 1.933 205 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 205 A C 2.271 179.860 177.584 0.009 0.000 1.175 205 A CA 1.252 53.374 52.037 0.141 0.000 0.628 205 A CB -0.651 18.318 19.000 -0.050 0.000 0.814 205 A HN 0.341 nan 8.150 nan 0.000 0.444 206 L N -1.319 119.866 121.223 -0.064 0.000 2.093 206 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 206 L C 2.561 179.419 176.870 -0.020 0.000 1.085 206 L CA 1.064 55.855 54.840 -0.081 0.000 0.755 206 L CB -0.498 41.465 42.059 -0.162 0.000 0.904 206 L HN 0.451 nan 8.230 nan 0.000 0.435 207 L N 0.225 121.449 121.223 0.001 0.000 2.017 207 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 207 L C 2.563 179.450 176.870 0.028 0.000 1.073 207 L CA 1.761 56.612 54.840 0.017 0.000 0.745 207 L CB -0.414 41.656 42.059 0.019 0.000 0.894 207 L HN 0.239 nan 8.230 nan 0.000 0.432 208 E N -0.618 119.613 120.200 0.052 0.000 2.130 208 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 208 E C 1.718 178.339 176.600 0.035 0.000 0.998 208 E CA 1.173 57.610 56.400 0.061 0.000 0.806 208 E CB -0.130 29.645 29.700 0.124 0.000 0.738 208 E HN 0.612 nan 8.360 nan 0.000 0.459 209 A N 0.212 123.043 122.820 0.018 0.000 2.275 209 A HA 0.079 4.398 4.320 -0.001 0.000 0.212 209 A C 0.329 177.913 177.584 0.001 0.000 1.201 209 A CA 0.465 52.503 52.037 0.002 0.000 0.843 209 A CB -0.371 18.620 19.000 -0.015 0.000 0.873 209 A HN 0.511 nan 8.150 nan 0.000 0.492 210 N N -0.920 117.784 118.700 0.006 0.000 2.735 210 N HA -0.147 4.593 4.740 -0.001 0.000 0.248 210 N C -0.730 174.781 175.510 0.002 0.000 1.083 210 N CA 0.655 53.709 53.050 0.006 0.000 0.703 210 N CB -1.232 37.258 38.487 0.006 0.000 1.005 210 N HN 0.594 nan 8.380 nan 0.000 0.550 211 I N 0.567 121.135 120.570 -0.003 0.000 2.336 211 I HA 0.154 4.323 4.170 -0.001 0.000 0.292 211 I C 0.809 176.929 176.117 0.005 0.000 0.991 211 I CA -0.601 60.695 61.300 -0.007 0.000 1.227 211 I CB 1.403 39.390 38.000 -0.022 0.000 1.366 211 I HN 0.146 nan 8.210 nan 0.000 0.466 212 E N 5.249 125.456 120.200 0.013 0.000 2.373 212 E HA 0.091 4.440 4.350 -0.001 0.000 0.267 212 E C -0.859 175.776 176.600 0.058 0.000 1.032 212 E CA -0.576 55.847 56.400 0.039 0.000 0.889 212 E CB 0.875 30.590 29.700 0.025 0.000 0.984 212 E HN 0.394 nan 8.360 nan 0.000 0.425 213 F N 3.990 123.917 119.950 -0.039 0.000 2.495 213 F HA 0.167 4.694 4.527 -0.001 0.000 0.365 213 F C -0.397 175.408 175.800 0.009 0.000 1.090 213 F CA -0.135 57.846 58.000 -0.032 0.000 1.235 213 F CB 0.748 39.734 39.000 -0.023 0.000 1.119 213 F HN 0.318 nan 8.300 nan 0.000 0.562 214 D N 5.179 125.110 120.400 -0.783 0.000 2.481 214 D HA 0.104 4.744 4.640 -0.001 0.000 0.246 214 D C 0.631 176.357 176.300 -0.958 0.000 1.109 214 D CA -0.329 53.265 54.000 -0.678 0.000 0.845 214 D CB 1.203 41.836 40.800 -0.280 0.000 1.160 214 D HN 0.788 nan 8.370 nan 0.000 0.534 215 E N 2.973 122.654 120.200 -0.865 0.000 2.274 215 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 215 E C 0.344 176.750 176.600 -0.325 0.000 0.996 215 E CA 0.509 56.611 56.400 -0.496 0.000 0.840 215 E CB 0.043 29.654 29.700 -0.148 0.000 0.772 215 E HN 0.271 nan 8.360 nan 0.000 0.491 216 N N 0.891 119.408 118.700 -0.306 0.000 2.459 216 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 216 N C 1.655 176.923 175.510 -0.405 0.000 1.046 216 N CA 0.701 53.568 53.050 -0.306 0.000 0.904 216 N CB 0.061 38.442 38.487 -0.178 0.000 0.964 216 N HN 0.342 nan 8.380 nan 0.000 0.444 217 L N 0.595 121.666 121.223 -0.253 0.000 2.558 217 L HA 0.119 4.459 4.340 -0.001 0.000 0.225 217 L C 0.221 177.057 176.870 -0.057 0.000 1.128 217 L CA 0.064 54.880 54.840 -0.040 0.000 0.868 217 L CB 0.216 42.340 42.059 0.109 0.000 1.006 217 L HN -0.166 nan 8.230 nan 0.000 0.454 218 V N 0.141 119.906 119.914 -0.249 0.000 2.546 218 V HA 0.191 4.311 4.120 -0.001 0.000 0.284 218 V C -0.521 175.323 176.094 -0.416 0.000 1.050 218 V CA -0.088 62.135 62.300 -0.128 0.000 0.981 218 V CB 1.098 32.918 31.823 -0.004 0.000 0.990 218 V HN -0.015 nan 8.190 nan 0.000 0.474 219 F N 3.176 123.143 119.950 0.029 0.000 2.610 219 F HA 0.422 4.949 4.527 -0.000 0.000 0.355 219 F C 0.363 176.171 175.800 0.013 0.000 1.140 219 F CA -0.658 57.354 58.000 0.020 0.000 1.037 219 F CB 1.297 40.307 39.000 0.017 0.000 1.287 219 F HN 0.615 nan 8.300 nan 0.000 0.457 220 E N 0.661 120.933 120.200 0.120 0.000 2.222 220 E HA 0.734 5.084 4.350 -0.001 0.000 0.272 220 E C 0.701 177.350 176.600 0.082 0.000 0.982 220 E CA -0.909 55.534 56.400 0.072 0.000 0.842 220 E CB 1.972 31.693 29.700 0.036 0.000 1.144 220 E HN 0.726 nan 8.360 nan 0.000 0.397 221 G N 1.981 110.818 108.800 0.062 0.000 2.144 221 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 221 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 221 G C -0.632 174.353 174.900 0.142 0.000 0.988 221 G CA -0.262 44.925 45.100 0.145 0.000 0.659 221 G HN 0.532 nan 8.290 nan 0.000 0.522 222 N N 0.083 118.763 118.700 -0.034 0.000 2.439 222 N HA 0.553 5.292 4.740 -0.001 0.000 0.249 222 N C 0.113 175.463 175.510 -0.268 0.000 1.003 222 N CA -0.183 52.841 53.050 -0.044 0.000 0.942 222 N CB 1.024 39.499 38.487 -0.021 0.000 1.115 222 N HN 0.292 nan 8.380 nan 0.000 0.505 223 Y N -0.409 119.809 120.300 -0.137 0.000 2.526 223 Y HA 0.059 4.608 4.550 -0.001 0.000 0.265 223 Y C 1.454 177.247 175.900 -0.178 0.000 1.092 223 Y CA -0.225 57.687 58.100 -0.314 0.000 1.277 223 Y CB 0.598 38.890 38.460 -0.280 0.000 1.228 223 Y HN 0.392 nan 8.280 nan 0.000 0.507 224 S N -1.506 114.238 115.700 0.073 0.000 2.722 224 S HA 0.111 4.581 4.470 -0.001 0.000 0.292 224 S C 0.587 175.249 174.600 0.103 0.000 1.135 224 S CA -0.656 57.599 58.200 0.093 0.000 1.003 224 S CB 1.019 64.275 63.200 0.095 0.000 1.067 224 S HN 0.325 nan 8.310 nan 0.000 0.546 225 Y N 1.440 121.750 120.300 0.016 0.000 2.181 225 Y HA -0.080 4.469 4.550 -0.001 0.000 0.288 225 Y C 1.972 177.872 175.900 0.001 0.000 1.146 225 Y CA 2.299 60.406 58.100 0.011 0.000 1.164 225 Y CB -0.434 38.037 38.460 0.018 0.000 0.982 225 Y HN 0.827 nan 8.280 nan 0.000 0.515 226 E N 0.131 120.372 120.200 0.069 0.000 2.106 226 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 226 E C 2.126 178.680 176.600 -0.076 0.000 0.984 226 E CA 1.513 57.901 56.400 -0.021 0.000 0.806 226 E CB -0.242 29.499 29.700 0.069 0.000 0.750 226 E HN 0.616 nan 8.360 nan 0.000 0.458 227 Q N -0.118 119.660 119.800 -0.037 0.000 2.167 227 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 227 Q C 2.307 178.249 176.000 -0.097 0.000 0.970 227 Q CA 1.215 56.993 55.803 -0.042 0.000 0.855 227 Q CB -0.209 28.530 28.738 0.001 0.000 0.911 227 Q HN 0.420 nan 8.270 nan 0.000 0.438 228 G N 1.381 110.100 108.800 -0.134 0.000 2.402 228 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 228 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 228 G C 1.268 176.027 174.900 -0.236 0.000 1.162 228 G CA 0.534 45.528 45.100 -0.176 0.000 0.777 228 G HN 0.182 nan 8.290 nan 0.000 0.539 229 K N 0.641 120.856 120.400 -0.309 0.000 2.032 229 K HA -0.021 4.298 4.320 -0.001 0.000 0.209 229 K C 2.706 179.188 176.600 -0.196 0.000 1.048 229 K CA 1.146 57.263 56.287 -0.284 0.000 0.927 229 K CB -0.231 32.083 32.500 -0.310 0.000 0.712 229 K HN 0.272 nan 8.250 nan 0.000 0.441 230 A N 0.796 123.523 122.820 -0.155 0.000 2.239 230 A HA 0.016 4.336 4.320 -0.001 0.000 0.209 230 A C 1.812 179.320 177.584 -0.127 0.000 1.171 230 A CA 0.678 52.647 52.037 -0.114 0.000 0.768 230 A CB -0.327 18.630 19.000 -0.073 0.000 0.790 230 A HN 0.158 nan 8.150 nan 0.000 0.478 231 L N -1.613 119.504 121.223 -0.176 0.000 2.375 231 L HA 0.018 4.358 4.340 -0.001 0.000 0.215 231 L C 2.897 179.603 176.870 -0.273 0.000 1.108 231 L CA 0.620 55.312 54.840 -0.247 0.000 0.830 231 L CB -0.310 41.562 42.059 -0.312 0.000 0.959 231 L HN 0.411 nan 8.230 nan 0.000 0.457 232 A N 1.054 123.725 122.820 -0.249 0.000 1.903 232 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 232 A C 2.223 179.681 177.584 -0.210 0.000 1.191 232 A CA 2.176 54.047 52.037 -0.278 0.000 0.638 232 A CB -0.529 18.310 19.000 -0.268 0.000 0.823 232 A HN 0.571 nan 8.150 nan 0.000 0.451 233 E N 0.339 120.451 120.200 -0.148 0.000 2.150 233 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 233 E C 1.969 178.533 176.600 -0.060 0.000 0.985 233 E CA 1.343 57.688 56.400 -0.091 0.000 0.814 233 E CB -0.463 29.198 29.700 -0.065 0.000 0.752 233 E HN 0.702 nan 8.360 nan 0.000 0.466 234 R N 0.361 120.816 120.500 -0.076 0.000 2.090 234 R HA 0.112 4.452 4.340 -0.001 0.000 0.228 234 R C 2.725 179.028 176.300 0.004 0.000 1.110 234 R CA 1.027 57.121 56.100 -0.009 0.000 0.973 234 R CB -0.252 30.052 30.300 0.008 0.000 0.869 234 R HN 0.178 nan 8.270 nan 0.000 0.440 235 L N 0.376 121.525 121.223 -0.123 0.000 2.109 235 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 235 L C 2.193 179.111 176.870 0.081 0.000 1.086 235 L CA 1.054 55.881 54.840 -0.022 0.000 0.760 235 L CB -0.264 41.764 42.059 -0.050 0.000 0.910 235 L HN 0.194 nan 8.230 nan 0.000 0.437 236 L N -0.193 121.039 121.223 0.015 0.000 2.179 236 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 236 L C 2.639 179.536 176.870 0.044 0.000 1.096 236 L CA 1.055 55.917 54.840 0.036 0.000 0.779 236 L CB -0.420 41.623 42.059 -0.027 0.000 0.922 236 L HN 0.396 nan 8.230 nan 0.000 0.443 237 E N -0.295 119.927 120.200 0.036 0.000 2.208 237 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 237 E C 1.867 178.503 176.600 0.060 0.000 0.988 237 E CA 0.460 56.885 56.400 0.041 0.000 0.828 237 E CB -0.045 29.676 29.700 0.034 0.000 0.763 237 E HN 0.261 nan 8.360 nan 0.000 0.478 238 R N 0.339 120.893 120.500 0.091 0.000 2.310 238 R HA 0.084 4.424 4.340 -0.001 0.000 0.202 238 R C 0.816 177.172 176.300 0.093 0.000 0.933 238 R CA 0.737 56.899 56.100 0.104 0.000 1.054 238 R CB 0.379 30.785 30.300 0.177 0.000 0.985 238 R HN 0.452 nan 8.270 nan 0.000 0.489 239 G N 0.948 109.801 108.800 0.088 0.000 2.198 239 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 239 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 239 G C 0.133 175.081 174.900 0.079 0.000 1.042 239 G CA 0.327 45.472 45.100 0.074 0.000 0.791 239 G HN 0.503 nan 8.290 nan 0.000 0.502 240 A N -0.213 122.680 122.820 0.121 0.000 2.363 240 A HA 0.770 5.090 4.320 -0.001 0.000 0.270 240 A C 1.429 179.027 177.584 0.022 0.000 1.121 240 A CA 0.984 53.072 52.037 0.085 0.000 0.800 240 A CB 0.552 19.640 19.000 0.148 0.000 1.052 240 A HN 1.431 nan 8.150 nan 0.000 0.493 241 T N -1.409 113.045 114.554 -0.168 0.000 3.040 241 T HA 0.375 4.724 4.350 -0.001 0.000 0.250 241 T C 0.516 174.723 174.700 -0.822 0.000 1.058 241 T CA 0.589 62.499 62.100 -0.318 0.000 0.988 241 T CB -0.543 68.228 68.868 -0.162 0.000 0.993 241 T HN 1.474 nan 8.240 nan 0.000 0.519 242 S N -0.294 114.884 115.700 -0.870 0.000 2.611 242 S HA 0.806 5.275 4.470 -0.001 0.000 0.268 242 S C -1.661 172.637 174.600 -0.503 0.000 1.156 242 S CA -0.690 56.980 58.200 -0.884 0.000 0.817 242 S CB 1.418 64.367 63.200 -0.420 0.000 1.122 242 S HN 0.996 nan 8.310 nan 0.000 0.466 243 A N 0.533 123.177 122.820 -0.293 0.000 2.547 243 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 243 A C -1.230 176.241 177.584 -0.187 0.000 1.056 243 A CA -0.729 51.230 52.037 -0.131 0.000 0.688 243 A CB 1.550 20.568 19.000 0.031 0.000 1.282 243 A HN 1.258 nan 8.150 nan 0.000 0.400 244 V N 1.648 121.356 119.914 -0.344 0.000 2.481 244 V HA 0.586 4.705 4.120 -0.001 0.000 0.286 244 V C -0.310 175.440 176.094 -0.572 0.000 1.042 244 V CA -0.416 61.557 62.300 -0.544 0.000 0.928 244 V CB 1.405 32.677 31.823 -0.919 0.000 0.986 244 V HN 0.690 nan 8.190 nan 0.000 0.462 245 V N 3.560 123.278 119.914 -0.328 0.000 2.531 245 V HA 0.284 4.403 4.120 -0.001 0.000 0.301 245 V C 0.927 176.967 176.094 -0.090 0.000 1.034 245 V CA 0.161 62.368 62.300 -0.154 0.000 0.865 245 V CB 1.679 33.459 31.823 -0.072 0.000 0.995 245 V HN 0.989 nan 8.190 nan 0.000 0.424 246 S N 2.634 118.328 115.700 -0.010 0.000 2.387 246 S HA -0.014 4.456 4.470 -0.001 0.000 0.226 246 S C 0.699 175.137 174.600 -0.270 0.000 1.026 246 S CA 0.757 58.897 58.200 -0.100 0.000 0.972 246 S CB -0.200 62.920 63.200 -0.133 0.000 0.814 246 S HN 0.757 nan 8.310 nan 0.000 0.477 247 H N 1.683 120.689 119.070 -0.107 0.000 2.488 247 H HA 0.320 4.875 4.556 -0.001 0.000 0.322 247 H C 0.067 175.358 175.328 -0.061 0.000 1.078 247 H CA -0.422 55.552 56.048 -0.124 0.000 1.260 247 H CB 1.429 31.109 29.762 -0.136 0.000 1.425 247 H HN 0.261 nan 8.280 nan 0.000 0.471 248 D N 1.664 122.097 120.400 0.054 0.000 2.149 248 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 248 D C 1.956 178.321 176.300 0.109 0.000 0.990 248 D CA 1.867 55.910 54.000 0.071 0.000 0.839 248 D CB -0.054 40.794 40.800 0.080 0.000 0.948 248 D HN 0.658 nan 8.370 nan 0.000 0.460 249 T N -1.297 113.336 114.554 0.132 0.000 2.867 249 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 249 T C 2.216 177.017 174.700 0.169 0.000 1.057 249 T CA 0.712 62.915 62.100 0.172 0.000 1.136 249 T CB -0.601 68.366 68.868 0.164 0.000 0.874 249 T HN -0.023 nan 8.240 nan 0.000 0.466 250 V N 2.055 122.029 119.914 0.100 0.000 2.358 250 V HA -0.005 4.114 4.120 -0.001 0.000 0.246 250 V C 3.242 179.335 176.094 -0.000 0.000 1.047 250 V CA 1.469 63.787 62.300 0.030 0.000 1.035 250 V CB -1.379 30.453 31.823 0.016 0.000 0.658 250 V HN 0.666 nan 8.190 nan 0.000 0.452 251 A N -0.067 122.770 122.820 0.027 0.000 1.898 251 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 251 A C 2.357 179.957 177.584 0.026 0.000 1.181 251 A CA 1.928 53.972 52.037 0.012 0.000 0.620 251 A CB -0.604 18.406 19.000 0.016 0.000 0.819 251 A HN 0.344 nan 8.150 nan 0.000 0.442 252 V N -0.102 119.864 119.914 0.087 0.000 2.427 252 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 252 V C 2.756 178.922 176.094 0.121 0.000 1.051 252 V CA 1.789 64.178 62.300 0.149 0.000 1.048 252 V CB -1.366 30.600 31.823 0.239 0.000 0.666 252 V HN 0.601 nan 8.190 nan 0.000 0.456 253 G N -0.274 108.499 108.800 -0.045 0.000 2.408 253 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 253 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 253 G C 1.568 176.264 174.900 -0.341 0.000 1.150 253 G CA 0.962 45.706 45.100 -0.595 0.000 0.776 253 G HN 0.430 nan 8.290 nan 0.000 0.542 254 L N 0.058 121.161 121.223 -0.200 0.000 2.027 254 L HA 0.083 4.423 4.340 -0.001 0.000 0.206 254 L C 2.562 179.332 176.870 -0.168 0.000 1.074 254 L CA 1.373 56.101 54.840 -0.187 0.000 0.745 254 L CB -0.518 41.461 42.059 -0.134 0.000 0.898 254 L HN 0.195 nan 8.230 nan 0.000 0.433 255 L N -1.128 120.042 121.223 -0.089 0.000 2.012 255 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 255 L C 2.694 179.531 176.870 -0.056 0.000 1.073 255 L CA 2.235 57.043 54.840 -0.053 0.000 0.748 255 L CB -1.171 40.891 42.059 0.004 0.000 0.891 255 L HN 0.457 nan 8.230 nan 0.000 0.431 256 S N -0.833 114.847 115.700 -0.035 0.000 2.353 256 S HA -0.231 4.238 4.470 -0.001 0.000 0.222 256 S C 2.148 176.709 174.600 -0.065 0.000 1.035 256 S CA 1.536 59.731 58.200 -0.009 0.000 1.025 256 S CB -0.615 62.610 63.200 0.042 0.000 0.902 256 S HN 0.688 nan 8.310 nan 0.000 0.440 257 A N 1.571 124.310 122.820 -0.136 0.000 1.972 257 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 257 A C 2.269 179.763 177.584 -0.150 0.000 1.169 257 A CA 1.676 53.625 52.037 -0.147 0.000 0.635 257 A CB -0.556 18.329 19.000 -0.192 0.000 0.810 257 A HN 0.558 nan 8.150 nan 0.000 0.446 258 M N -1.136 118.352 119.600 -0.186 0.000 2.132 258 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 258 M C 2.177 178.410 176.300 -0.110 0.000 1.065 258 M CA 1.301 56.478 55.300 -0.205 0.000 1.122 258 M CB -1.052 31.375 32.600 -0.287 0.000 1.365 258 M HN 0.347 nan 8.290 nan 0.000 0.411 259 M N 0.047 119.606 119.600 -0.068 0.000 2.132 259 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 259 M C 1.624 177.914 176.300 -0.016 0.000 1.065 259 M CA 1.387 56.674 55.300 -0.022 0.000 1.122 259 M CB -1.471 31.137 32.600 0.013 0.000 1.365 259 M HN 0.226 nan 8.290 nan 0.000 0.411 260 D N 0.699 121.085 120.400 -0.024 0.000 2.123 260 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 260 D C 1.885 178.167 176.300 -0.030 0.000 0.992 260 D CA 1.278 55.265 54.000 -0.020 0.000 0.833 260 D CB -0.161 40.623 40.800 -0.026 0.000 0.954 260 D HN 0.405 nan 8.370 nan 0.000 0.455 261 K N -0.340 120.029 120.400 -0.052 0.000 2.362 261 K HA 0.022 4.342 4.320 -0.001 0.000 0.200 261 K C 1.177 177.754 176.600 -0.037 0.000 1.046 261 K CA 0.670 56.925 56.287 -0.053 0.000 0.952 261 K CB 0.170 32.620 32.500 -0.083 0.000 0.753 261 K HN 0.192 nan 8.250 nan 0.000 0.466 262 G N 1.156 109.938 108.800 -0.030 0.000 2.149 262 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.235 262 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.235 262 G C -0.043 174.848 174.900 -0.015 0.000 1.018 262 G CA -0.118 44.973 45.100 -0.014 0.000 0.728 262 G HN 0.094 nan 8.290 nan 0.000 0.508 263 V N 0.597 120.492 119.914 -0.032 0.000 2.530 263 V HA 0.275 4.395 4.120 -0.001 0.000 0.282 263 V C 0.996 177.094 176.094 0.006 0.000 1.048 263 V CA -0.159 62.128 62.300 -0.021 0.000 0.997 263 V CB 1.352 33.131 31.823 -0.073 0.000 0.987 263 V HN 0.342 nan 8.190 nan 0.000 0.477 264 K N 3.762 124.180 120.400 0.030 0.000 2.349 264 K HA 0.455 4.775 4.320 -0.001 0.000 0.288 264 K C -0.870 175.763 176.600 0.055 0.000 1.058 264 K CA -0.240 56.067 56.287 0.034 0.000 0.953 264 K CB 1.179 33.697 32.500 0.030 0.000 0.997 264 K HN 0.443 nan 8.250 nan 0.000 0.477 265 V N 5.771 125.708 119.914 0.038 0.000 2.448 265 V HA 0.202 4.321 4.120 -0.001 0.000 0.295 265 V C -1.568 174.531 176.094 0.009 0.000 1.025 265 V CA -1.344 60.983 62.300 0.045 0.000 0.859 265 V CB 1.728 33.573 31.823 0.037 0.000 0.988 265 V HN 0.745 nan 8.190 nan 0.000 0.431 266 P HA 0.174 nan 4.420 nan 0.000 0.262 266 P C 0.657 177.964 177.300 0.012 0.000 1.304 266 P CA 0.062 63.170 63.100 0.013 0.000 0.859 266 P CB 0.815 32.510 31.700 -0.010 0.000 1.310 267 E N 0.853 121.064 120.200 0.018 0.000 2.023 267 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 267 E C 1.389 178.002 176.600 0.021 0.000 1.003 267 E CA 1.657 58.065 56.400 0.013 0.000 0.809 267 E CB -0.353 29.356 29.700 0.015 0.000 0.755 267 E HN 0.235 nan 8.360 nan 0.000 0.449 268 D N -1.798 118.633 120.400 0.051 0.000 2.338 268 D HA 0.112 4.752 4.640 -0.001 0.000 0.208 268 D C -0.392 175.988 176.300 0.132 0.000 0.997 268 D CA 0.332 54.377 54.000 0.075 0.000 0.880 268 D CB 0.488 41.338 40.800 0.083 0.000 0.980 268 D HN 0.018 nan 8.370 nan 0.000 0.509 269 F N 0.931 120.866 119.950 -0.026 0.000 2.581 269 F HA 0.281 4.807 4.527 -0.001 0.000 0.311 269 F C -1.019 174.759 175.800 -0.037 0.000 1.113 269 F CA -0.725 57.256 58.000 -0.032 0.000 0.935 269 F CB 1.992 40.969 39.000 -0.038 0.000 1.232 269 F HN -0.384 nan 8.300 nan 0.000 0.445 270 E N 5.913 125.953 120.200 -0.266 0.000 2.256 270 E HA 0.657 5.007 4.350 -0.001 0.000 0.267 270 E C -1.288 175.256 176.600 -0.094 0.000 0.892 270 E CA -0.899 55.434 56.400 -0.111 0.000 0.775 270 E CB 3.215 32.825 29.700 -0.149 0.000 1.207 270 E HN 0.452 nan 8.360 nan 0.000 0.420 271 I N 2.672 123.249 120.570 0.012 0.000 2.582 271 I HA 0.424 4.594 4.170 -0.001 0.000 0.292 271 I C -0.805 175.297 176.117 -0.025 0.000 1.066 271 I CA -0.712 60.602 61.300 0.024 0.000 1.053 271 I CB 1.746 39.803 38.000 0.095 0.000 1.241 271 I HN 0.343 nan 8.210 nan 0.000 0.421 272 I N 4.224 124.757 120.570 -0.062 0.000 2.410 272 I HA 0.290 4.460 4.170 -0.001 0.000 0.286 272 I C 0.204 176.274 176.117 -0.077 0.000 1.009 272 I CA -0.229 61.032 61.300 -0.065 0.000 1.111 272 I CB 1.971 39.922 38.000 -0.082 0.000 1.262 272 I HN 0.527 nan 8.210 nan 0.000 0.443 273 S N 3.361 119.035 115.700 -0.043 0.000 2.661 273 S HA 0.491 4.961 4.470 -0.001 0.000 0.265 273 S C 1.128 175.698 174.600 -0.049 0.000 1.225 273 S CA 0.182 58.359 58.200 -0.039 0.000 0.986 273 S CB 1.360 64.558 63.200 -0.003 0.000 1.008 273 S HN 0.803 nan 8.310 nan 0.000 0.565 274 G N -0.649 108.122 108.800 -0.048 0.000 2.833 274 G HA2 0.466 4.426 3.960 -0.001 0.000 0.210 274 G HA3 0.466 4.426 3.960 -0.001 0.000 0.210 274 G C 0.640 175.524 174.900 -0.025 0.000 1.139 274 G CA 0.562 45.629 45.100 -0.054 0.000 0.771 274 G HN 0.873 nan 8.290 nan 0.000 0.535 275 A N -0.325 122.498 122.820 0.004 0.000 2.295 275 A HA 0.385 4.704 4.320 -0.001 0.000 0.193 275 A C 0.904 178.514 177.584 0.043 0.000 1.512 275 A CA 0.852 52.933 52.037 0.073 0.000 1.103 275 A CB 0.006 19.151 19.000 0.241 0.000 1.331 275 A HN 0.350 nan 8.150 nan 0.000 0.501 276 N N 0.536 119.257 118.700 0.035 0.000 2.758 276 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 276 N C 0.087 175.641 175.510 0.073 0.000 1.076 276 N CA 0.831 53.906 53.050 0.043 0.000 0.696 276 N CB -1.713 36.770 38.487 -0.008 0.000 0.979 276 N HN 0.804 nan 8.380 nan 0.000 0.550 277 S N -1.431 114.332 115.700 0.105 0.000 2.593 277 S HA 0.429 4.898 4.470 -0.001 0.000 0.269 277 S C -1.040 173.623 174.600 0.105 0.000 1.334 277 S CA -0.672 57.596 58.200 0.113 0.000 1.015 277 S CB 1.284 64.591 63.200 0.178 0.000 0.912 277 S HN 0.016 nan 8.310 nan 0.000 0.541 278 P HA -0.212 nan 4.420 nan 0.000 0.218 278 P C 1.517 178.928 177.300 0.185 0.000 1.152 278 P CA 1.627 64.802 63.100 0.125 0.000 0.857 278 P CB -0.444 31.343 31.700 0.145 0.000 0.787 279 I N -2.973 117.724 120.570 0.211 0.000 2.567 279 I HA -0.168 4.002 4.170 -0.001 0.000 0.257 279 I C 1.827 178.086 176.117 0.236 0.000 1.184 279 I CA 2.026 63.498 61.300 0.287 0.000 1.451 279 I CB -1.725 36.383 38.000 0.181 0.000 1.089 279 I HN -0.028 nan 8.210 nan 0.000 0.441 280 T N -2.460 112.169 114.554 0.125 0.000 3.035 280 T HA -0.031 4.319 4.350 -0.001 0.000 0.268 280 T C 1.749 176.456 174.700 0.011 0.000 1.109 280 T CA 0.579 62.727 62.100 0.082 0.000 1.119 280 T CB -0.292 68.619 68.868 0.072 0.000 0.900 280 T HN 0.422 nan 8.240 nan 0.000 0.503 281 Q N -0.019 119.709 119.800 -0.120 0.000 2.444 281 Q HA 0.090 4.430 4.340 -0.001 0.000 0.206 281 Q C 0.254 176.023 176.000 -0.384 0.000 0.948 281 Q CA 0.552 56.186 55.803 -0.282 0.000 0.946 281 Q CB -0.010 28.492 28.738 -0.393 0.000 1.027 281 Q HN 0.776 nan 8.270 nan 0.000 0.513 282 Y N 0.037 120.376 120.300 0.065 0.000 2.524 282 Y HA 0.082 4.631 4.550 -0.001 0.000 0.266 282 Y C 0.953 176.905 175.900 0.086 0.000 1.180 282 Y CA -0.378 57.762 58.100 0.066 0.000 1.244 282 Y CB 0.157 38.644 38.460 0.045 0.000 1.125 282 Y HN -0.117 nan 8.280 nan 0.000 0.524 283 T N -2.150 112.508 114.554 0.173 0.000 2.910 283 T HA 0.314 4.664 4.350 -0.001 0.000 0.293 283 T C -1.041 173.770 174.700 0.185 0.000 1.015 283 T CA -0.364 61.831 62.100 0.157 0.000 1.094 283 T CB 1.342 70.269 68.868 0.098 0.000 0.968 283 T HN 0.218 nan 8.240 nan 0.000 0.521 284 Y N 3.116 123.456 120.300 0.066 0.000 2.354 284 Y HA 0.449 4.999 4.550 -0.001 0.000 0.330 284 Y C -2.295 173.631 175.900 0.043 0.000 1.011 284 Y CA -2.167 55.962 58.100 0.048 0.000 1.099 284 Y CB 1.498 39.985 38.460 0.045 0.000 1.179 284 Y HN 0.672 nan 8.280 nan 0.000 0.442 285 P HA 0.061 nan 4.420 nan 0.000 0.271 285 P C -0.545 176.586 177.300 -0.282 0.000 1.238 285 P CA -0.176 62.512 63.100 -0.687 0.000 0.794 285 P CB 0.358 31.804 31.700 -0.424 0.000 0.959 286 T N -1.571 112.839 114.554 -0.240 0.000 2.884 286 T HA 0.357 4.707 4.350 -0.001 0.000 0.298 286 T C 0.345 175.017 174.700 -0.047 0.000 0.998 286 T CA -0.767 61.281 62.100 -0.086 0.000 1.124 286 T CB 0.220 69.053 68.868 -0.059 0.000 0.931 286 T HN 0.233 nan 8.240 nan 0.000 0.531 287 L N 3.148 124.368 121.223 -0.005 0.000 2.290 287 L HA 0.271 4.611 4.340 -0.001 0.000 0.284 287 L C 0.763 177.649 176.870 0.026 0.000 1.078 287 L CA -0.621 54.227 54.840 0.012 0.000 0.815 287 L CB 1.122 43.199 42.059 0.030 0.000 1.162 287 L HN 0.851 nan 8.230 nan 0.000 0.435 288 T N 2.354 116.919 114.554 0.019 0.000 2.901 288 T HA 0.209 4.559 4.350 -0.001 0.000 0.301 288 T C -0.039 174.674 174.700 0.021 0.000 1.012 288 T CA 0.074 62.193 62.100 0.031 0.000 1.135 288 T CB 0.918 69.793 68.868 0.012 0.000 0.936 288 T HN 0.560 nan 8.240 nan 0.000 0.539 289 S N 1.872 117.590 115.700 0.030 0.000 2.533 289 S HA 0.427 4.897 4.470 -0.001 0.000 0.271 289 S C -0.572 173.987 174.600 -0.067 0.000 1.143 289 S CA -0.767 57.425 58.200 -0.012 0.000 0.891 289 S CB 1.117 64.318 63.200 0.002 0.000 1.105 289 S HN 0.460 nan 8.310 nan 0.000 0.468 290 V N 4.339 124.211 119.914 -0.071 0.000 2.540 290 V HA 0.113 4.232 4.120 -0.001 0.000 0.297 290 V C 0.544 176.535 176.094 -0.173 0.000 1.024 290 V CA 0.058 62.301 62.300 -0.095 0.000 1.105 290 V CB 0.198 31.979 31.823 -0.071 0.000 0.938 290 V HN 0.803 nan 8.190 nan 0.000 0.482 291 N N 4.896 123.394 118.700 -0.338 0.000 2.437 291 N HA 0.198 4.937 4.740 -0.001 0.000 0.243 291 N C -0.291 175.123 175.510 -0.161 0.000 1.041 291 N CA -0.193 52.614 53.050 -0.405 0.000 0.940 291 N CB 0.612 38.473 38.487 -1.043 0.000 1.133 291 N HN 0.709 nan 8.380 nan 0.000 0.506 292 Q N 3.392 123.154 119.800 -0.064 0.000 2.261 292 Q HA 0.272 4.612 4.340 -0.001 0.000 0.252 292 Q C -2.036 173.953 176.000 -0.017 0.000 0.915 292 Q CA -1.798 53.998 55.803 -0.011 0.000 0.915 292 Q CB 1.338 30.101 28.738 0.042 0.000 1.204 292 Q HN 0.533 nan 8.270 nan 0.000 0.421 293 P HA 0.058 nan 4.420 nan 0.000 0.238 293 P C 0.234 177.545 177.300 0.019 0.000 1.794 293 P CA 0.119 63.236 63.100 0.028 0.000 1.088 293 P CB 0.043 31.769 31.700 0.044 0.000 1.923 294 L N 1.051 122.265 121.223 -0.016 0.000 2.012 294 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 294 L C 2.421 179.282 176.870 -0.015 0.000 1.073 294 L CA 1.807 56.591 54.840 -0.092 0.000 0.748 294 L CB -1.078 40.886 42.059 -0.159 0.000 0.891 294 L HN 0.177 nan 8.230 nan 0.000 0.431 295 Y N 1.158 121.429 120.300 -0.048 0.000 2.128 295 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 295 Y C 2.393 178.287 175.900 -0.009 0.000 1.154 295 Y CA 1.969 60.056 58.100 -0.021 0.000 1.149 295 Y CB -0.180 38.276 38.460 -0.006 0.000 0.976 295 Y HN 0.234 nan 8.280 nan 0.000 0.505 296 D N 0.236 120.733 120.400 0.162 0.000 2.144 296 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 296 D C 2.344 178.639 176.300 -0.010 0.000 0.984 296 D CA 1.481 55.533 54.000 0.087 0.000 0.834 296 D CB -0.464 40.404 40.800 0.113 0.000 0.955 296 D HN 0.416 nan 8.370 nan 0.000 0.465 297 L N 0.723 121.937 121.223 -0.015 0.000 2.013 297 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 297 L C 2.627 179.475 176.870 -0.037 0.000 1.073 297 L CA 1.713 56.543 54.840 -0.017 0.000 0.753 297 L CB -0.871 41.175 42.059 -0.020 0.000 0.890 297 L HN 0.106 nan 8.230 nan 0.000 0.432 298 G N -0.820 107.925 108.800 -0.093 0.000 2.421 298 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 298 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 298 G C 1.756 176.575 174.900 -0.136 0.000 1.171 298 G CA 0.832 45.864 45.100 -0.114 0.000 0.775 298 G HN 0.485 nan 8.290 nan 0.000 0.543 299 A N 0.135 122.819 122.820 -0.228 0.000 1.877 299 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 299 A C 2.621 180.181 177.584 -0.040 0.000 1.186 299 A CA 1.935 53.876 52.037 -0.160 0.000 0.620 299 A CB -0.785 18.112 19.000 -0.172 0.000 0.822 299 A HN 0.269 nan 8.150 nan 0.000 0.443 300 V N -0.040 119.863 119.914 -0.019 0.000 2.332 300 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 300 V C 3.067 179.175 176.094 0.023 0.000 1.055 300 V CA 2.031 64.340 62.300 0.015 0.000 1.038 300 V CB -1.296 30.540 31.823 0.020 0.000 0.651 300 V HN 0.634 nan 8.190 nan 0.000 0.450 301 A N -0.691 122.139 122.820 0.018 0.000 1.908 301 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 301 A C 2.154 179.762 177.584 0.040 0.000 1.181 301 A CA 2.549 54.606 52.037 0.034 0.000 0.627 301 A CB -0.527 18.497 19.000 0.040 0.000 0.818 301 A HN 0.479 nan 8.150 nan 0.000 0.445 302 M N -0.420 119.201 119.600 0.034 0.000 2.200 302 M HA 0.009 4.489 4.480 -0.001 0.000 0.265 302 M C 2.004 178.358 176.300 0.089 0.000 1.066 302 M CA 1.233 56.570 55.300 0.062 0.000 1.127 302 M CB -0.414 32.221 32.600 0.058 0.000 1.379 302 M HN 0.374 nan 8.290 nan 0.000 0.420 303 R N -0.517 120.030 120.500 0.078 0.000 2.083 303 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 303 R C 2.076 178.414 176.300 0.063 0.000 1.137 303 R CA 1.697 57.851 56.100 0.090 0.000 0.951 303 R CB -1.131 29.215 30.300 0.076 0.000 0.851 303 R HN 0.344 nan 8.270 nan 0.000 0.434 304 L N 1.055 122.306 121.223 0.048 0.000 2.017 304 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 304 L C 2.107 178.994 176.870 0.029 0.000 1.073 304 L CA 1.471 56.332 54.840 0.036 0.000 0.745 304 L CB -0.728 41.352 42.059 0.035 0.000 0.894 304 L HN 0.104 nan 8.230 nan 0.000 0.432 305 L N -0.787 120.457 121.223 0.035 0.000 2.079 305 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 305 L C 2.332 179.206 176.870 0.006 0.000 1.081 305 L CA 2.347 57.200 54.840 0.021 0.000 0.752 305 L CB -1.091 40.985 42.059 0.028 0.000 0.896 305 L HN 0.347 nan 8.230 nan 0.000 0.433 306 T N -0.440 114.135 114.554 0.034 0.000 2.720 306 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 306 T C 1.863 176.542 174.700 -0.035 0.000 1.037 306 T CA 1.872 63.981 62.100 0.015 0.000 1.144 306 T CB -0.151 68.732 68.868 0.026 0.000 0.864 306 T HN 0.386 nan 8.240 nan 0.000 0.444 307 K N 0.700 121.091 120.400 -0.016 0.000 2.057 307 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 307 K C 2.289 178.875 176.600 -0.024 0.000 1.049 307 K CA 1.013 57.289 56.287 -0.019 0.000 0.931 307 K CB -0.370 32.129 32.500 -0.002 0.000 0.714 307 K HN 0.286 nan 8.250 nan 0.000 0.440 308 L N 0.552 121.764 121.223 -0.019 0.000 2.046 308 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 308 L C 2.537 179.383 176.870 -0.039 0.000 1.077 308 L CA 1.232 56.059 54.840 -0.022 0.000 0.747 308 L CB -0.405 41.647 42.059 -0.013 0.000 0.896 308 L HN 0.238 nan 8.230 nan 0.000 0.432 309 M N -0.640 118.924 119.600 -0.060 0.000 2.296 309 M HA -0.169 4.311 4.480 -0.001 0.000 0.265 309 M C 1.781 178.031 176.300 -0.083 0.000 1.064 309 M CA 1.466 56.712 55.300 -0.090 0.000 1.109 309 M CB -0.184 32.325 32.600 -0.152 0.000 1.396 309 M HN 0.251 nan 8.290 nan 0.000 0.430 310 L N 0.004 121.185 121.223 -0.069 0.000 2.612 310 L HA 0.044 4.384 4.340 -0.001 0.000 0.230 310 L C 0.550 177.397 176.870 -0.038 0.000 1.140 310 L CA 0.082 54.888 54.840 -0.056 0.000 0.896 310 L CB -0.263 41.763 42.059 -0.055 0.000 1.065 310 L HN 0.278 nan 8.230 nan 0.000 0.447 311 K N 0.073 120.452 120.400 -0.035 0.000 3.160 311 K HA -0.200 4.120 4.320 -0.001 0.000 0.280 311 K C -0.133 176.456 176.600 -0.018 0.000 1.154 311 K CA 0.651 56.923 56.287 -0.025 0.000 0.822 311 K CB -1.430 31.056 32.500 -0.023 0.000 1.239 311 K HN 0.498 nan 8.250 nan 0.000 0.489 312 E N 1.259 121.448 120.200 -0.018 0.000 2.366 312 E HA 0.065 4.414 4.350 -0.001 0.000 0.266 312 E C -0.184 176.412 176.600 -0.007 0.000 1.051 312 E CA -0.619 55.775 56.400 -0.011 0.000 0.884 312 E CB 0.606 30.299 29.700 -0.011 0.000 1.006 312 E HN 0.027 nan 8.360 nan 0.000 0.417 313 D N 1.627 122.024 120.400 -0.004 0.000 2.417 313 D HA 0.076 4.716 4.640 -0.001 0.000 0.250 313 D C -0.709 175.593 176.300 0.002 0.000 1.166 313 D CA 0.157 54.156 54.000 -0.001 0.000 0.881 313 D CB 1.011 41.811 40.800 0.000 0.000 1.164 313 D HN -0.027 nan 8.370 nan 0.000 0.467 314 V N 4.122 124.037 119.914 0.003 0.000 2.378 314 V HA 0.018 4.137 4.120 -0.001 0.000 0.288 314 V C 1.380 177.478 176.094 0.008 0.000 1.016 314 V CA -0.637 61.667 62.300 0.007 0.000 0.840 314 V CB 1.726 33.554 31.823 0.008 0.000 0.994 314 V HN 0.482 nan 8.190 nan 0.000 0.431 315 E N 4.613 124.819 120.200 0.009 0.000 2.006 315 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 315 E C 0.852 177.458 176.600 0.010 0.000 0.993 315 E CA 0.895 57.300 56.400 0.008 0.000 0.808 315 E CB 0.076 29.781 29.700 0.009 0.000 0.764 315 E HN 0.634 nan 8.360 nan 0.000 0.449 316 Q N 1.643 121.450 119.800 0.012 0.000 2.333 316 Q HA 0.242 4.582 4.340 -0.001 0.000 0.265 316 Q C -0.530 175.481 176.000 0.017 0.000 0.989 316 Q CA -0.223 55.588 55.803 0.014 0.000 0.842 316 Q CB 1.270 30.016 28.738 0.014 0.000 1.262 316 Q HN 0.226 nan 8.270 nan 0.000 0.451 317 N N 2.263 120.974 118.700 0.019 0.000 2.159 317 N HA 0.059 4.799 4.740 -0.001 0.000 0.217 317 N C -0.769 174.758 175.510 0.029 0.000 1.223 317 N CA -0.079 52.985 53.050 0.023 0.000 0.896 317 N CB 0.659 39.158 38.487 0.020 0.000 1.064 317 N HN 0.421 nan 8.380 nan 0.000 0.518 318 Q N 1.376 121.193 119.800 0.027 0.000 2.563 318 Q HA 0.344 4.684 4.340 -0.001 0.000 0.232 318 Q C -0.689 175.329 176.000 0.030 0.000 1.106 318 Q CA -0.059 55.764 55.803 0.033 0.000 0.913 318 Q CB 1.347 30.103 28.738 0.030 0.000 1.175 318 Q HN 0.373 nan 8.270 nan 0.000 0.540 319 L N 1.568 122.810 121.223 0.033 0.000 2.312 319 L HA 0.547 4.887 4.340 -0.001 0.000 0.281 319 L C -0.091 176.790 176.870 0.020 0.000 1.070 319 L CA -0.948 53.907 54.840 0.026 0.000 0.805 319 L CB 1.361 43.437 42.059 0.029 0.000 1.174 319 L HN 0.071 nan 8.230 nan 0.000 0.434 320 V N 4.833 124.754 119.914 0.011 0.000 2.444 320 V HA 0.432 4.552 4.120 -0.001 0.000 0.294 320 V C 0.066 176.161 176.094 0.003 0.000 1.022 320 V CA -0.476 61.822 62.300 -0.004 0.000 0.850 320 V CB 1.811 33.632 31.823 -0.003 0.000 0.992 320 V HN 0.534 nan 8.190 nan 0.000 0.426 321 L N 2.718 123.940 121.223 -0.002 0.000 2.344 321 L HA 0.612 4.951 4.340 -0.001 0.000 0.272 321 L C -0.120 176.765 176.870 0.025 0.000 1.035 321 L CA -0.872 53.974 54.840 0.012 0.000 0.807 321 L CB 1.441 43.509 42.059 0.014 0.000 1.237 321 L HN 0.500 nan 8.230 nan 0.000 0.442 322 D N 0.348 120.760 120.400 0.020 0.000 2.372 322 D HA 0.194 4.833 4.640 -0.001 0.000 0.243 322 D C -0.178 176.140 176.300 0.030 0.000 1.121 322 D CA 0.201 54.201 54.000 0.000 0.000 0.898 322 D CB 0.627 41.407 40.800 -0.034 0.000 1.202 322 D HN 0.455 nan 8.370 nan 0.000 0.428 323 H N -1.233 117.810 119.070 -0.045 0.000 2.797 323 H HA 0.686 5.242 4.556 -0.001 0.000 0.362 323 H C -0.716 174.569 175.328 -0.071 0.000 1.183 323 H CA -0.756 55.249 56.048 -0.073 0.000 1.197 323 H CB 1.424 31.136 29.762 -0.083 0.000 1.835 323 H HN 0.262 nan 8.280 nan 0.000 0.567 324 E N 0.234 120.382 120.200 -0.087 0.000 2.393 324 E HA 0.533 4.883 4.350 -0.001 0.000 0.265 324 E C -0.684 175.853 176.600 -0.105 0.000 0.941 324 E CA -0.930 55.397 56.400 -0.122 0.000 0.801 324 E CB 2.849 32.500 29.700 -0.081 0.000 1.313 324 E HN 0.425 nan 8.360 nan 0.000 0.435 325 I N 2.047 122.597 120.570 -0.033 0.000 2.389 325 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 325 I C -1.099 175.104 176.117 0.143 0.000 0.999 325 I CA -0.673 60.618 61.300 -0.016 0.000 1.129 325 I CB 0.695 38.720 38.000 0.041 0.000 1.288 325 I HN 0.282 nan 8.210 nan 0.000 0.444 326 F N 4.208 124.170 119.950 0.020 0.000 2.350 326 F HA 0.244 4.771 4.527 -0.000 0.000 0.365 326 F C 0.794 176.591 175.800 -0.005 0.000 1.122 326 F CA -1.397 56.605 58.000 0.004 0.000 1.139 326 F CB 0.740 39.741 39.000 0.002 0.000 1.220 326 F HN 0.320 nan 8.300 nan 0.000 0.499 327 S N 5.469 121.271 115.700 0.170 0.000 2.505 327 S HA 0.697 5.166 4.470 -0.001 0.000 0.276 327 S C 0.338 174.968 174.600 0.051 0.000 1.274 327 S CA -0.853 57.394 58.200 0.078 0.000 1.053 327 S CB 1.573 64.799 63.200 0.043 0.000 0.919 327 S HN 0.599 nan 8.310 nan 0.000 0.490 328 R N 1.018 121.537 120.500 0.031 0.000 3.416 328 R HA 0.482 4.822 4.340 -0.001 0.000 0.236 328 R C 0.410 176.699 176.300 -0.018 0.000 1.576 328 R CA -1.117 54.986 56.100 0.004 0.000 1.011 328 R CB 0.152 30.458 30.300 0.010 0.000 1.670 328 R HN 0.322 nan 8.270 nan 0.000 0.519 329 R N 0.816 121.289 120.500 -0.044 0.000 2.307 329 R HA 0.015 4.355 4.340 -0.001 0.000 0.199 329 R C 1.646 177.915 176.300 -0.052 0.000 1.000 329 R CA 0.882 56.944 56.100 -0.064 0.000 1.023 329 R CB -0.587 29.639 30.300 -0.122 0.000 0.908 329 R HN 0.627 nan 8.270 nan 0.000 0.473 330 S N -0.724 114.955 115.700 -0.035 0.000 2.593 330 S HA 0.019 4.489 4.470 -0.001 0.000 0.217 330 S C 0.714 175.309 174.600 -0.009 0.000 0.966 330 S CA -0.049 58.142 58.200 -0.014 0.000 0.914 330 S CB -0.189 63.011 63.200 -0.001 0.000 0.776 330 S HN 0.287 nan 8.310 nan 0.000 0.523 331 T N -1.263 113.279 114.554 -0.019 0.000 2.916 331 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 331 T C -0.593 174.092 174.700 -0.025 0.000 1.055 331 T CA -1.059 61.025 62.100 -0.028 0.000 1.009 331 T CB 1.801 70.652 68.868 -0.029 0.000 1.118 331 T HN 0.077 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.382 120.400 -0.030 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 332 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 332 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543